From 6ff370ac797c5ee03c0c0f2e42bab8d72170c2b0 Mon Sep 17 00:00:00 2001 From: amjjbonvin Date: Tue, 23 Nov 2021 21:05:52 +0100 Subject: [PATCH 1/3] Cleaned emref module and adapted other to new env variables --- examples/docking/docking.cfg | 4 +- .../cns/toppar/carbohydrate.param | 0 .../topoaa => }/cns/toppar/carbohydrate.top | 0 .../topoaa => }/cns/toppar/dna-rna-1.3.link | 0 .../toppar/dna-rna-CG-MARTINI-2-1p-break.top | 13 + .../cns/toppar/dna-rna-CG-MARTINI-2-1p.link | 48 + .../cns/toppar/dna-rna-CG-MARTINI-2-1p.param | 1460 + .../cns/toppar/dna-rna-CG-MARTINI-2-1p.top | 443 + .../toppar/dna-rna-allatom-hj-opls-1.3.param | 0 .../toppar/dna-rna-allatom-hj-opls-1.3.top | 0 .../cns/toppar/dna-rna-pho-1.3.link | 0 .../topoaa => }/cns/toppar/dna_break.top | 0 .../cns/toppar/fragment_probes.param | 0 .../cns/toppar/fragment_probes.top | 0 src/haddock/cns/toppar/glycans-uu.param | 410 + src/haddock/cns/toppar/glycans-uu.top | 5719 ++ .../toppar/haddock.param-store} | 227 +- src/haddock/cns/toppar/haddock.top-store | 3939 + src/haddock/cns/toppar/heme.pdb | 87 + src/haddock/cns/toppar/heme.psf | 525 + src/haddock/cns/toppar/hemeB.pdb | 77 + src/haddock/cns/toppar/hemeB.psf | 1013 + .../cns/toppar/hemes-allhdg.param | 0 .../topoaa => }/cns/toppar/hemes-allhdg.top | 0 .../topology/topoaa => }/cns/toppar/hemes.pep | 0 src/haddock/cns/toppar/ion.top | 8 +- .../topoaa => }/cns/toppar/ligand.pep | 0 .../topoaa => }/cns/toppar/metalcenter.tbl | 0 .../toppar/protein-CG-Martini-2-2.link} | 1034 +- .../cns/toppar/protein-CG-Martini-2-2.param | 47164 ++++++++++++ .../cns/toppar/protein-CG-Martini-2-2.top | 520 + .../cns/toppar/protein-CG-Martini.link | 1615 + .../cns/toppar/protein-CG-Martini.param | 60603 ++++++++++++++++ src/haddock/cns/toppar/protein-CG-Martini.top | 506 + .../cns/toppar/protein-allhdg5-4-caro.top | 0 .../cns/toppar/protein-allhdg5-4-noCter.link | 0 .../cns/toppar/protein-allhdg5-4-noNter.link | 0 .../cns/toppar/protein-allhdg5-4-noter.link | 233 +- .../cns/toppar/protein-allhdg5-4.link | 0 .../cns/toppar/protein-allhdg5-4.param | 67 +- src/haddock/cns/toppar/protein-allhdg5-4.top | 4536 +- .../topoaa => }/cns/toppar/shape.link | 0 .../flexref => }/cns/toppar/shape.param | 0 .../topology/topoaa => }/cns/toppar/shape.top | 0 .../modules/refinement/emref/__init__.py | 6 +- .../refinement/emref/cns/calc_free-ene.cns | 6 +- .../refinement/emref/cns/centroids_create.cns | 56 - .../emref/cns/centroids_initialize.cns | 17 - .../modules/refinement/emref/cns/cg-to-aa.cns | 137 - .../emref/cns/charge-beads-interactions.cns | 33 - .../refinement/emref/cns/contactairs.cns | 19 +- .../refinement/emref/cns/def_solv_param.cns | 90 +- .../refinement/emref/cns/em_calc_lcc.cns | 123 - .../refinement/emref/cns/em_read_data.cns | 100 - .../modules/refinement/emref/cns/emref.cns | 676 + .../refinement/emref/cns/energyminref.cns | 1465 - .../emref/cns/flex_segment_back.cns | 90 +- .../emref/cns/flex_segment_side.cns | 104 +- .../emref/cns/flexauto-neighbors.cns | 7 +- .../refinement/emref/cns/generate_water.cns | 129 - .../refinement/emref/cns/initialize.cns | 16 - .../refinement/emref/cns/mini_tensor.cns | 134 - .../refinement/emref/cns/mini_tensor_dani.cns | 134 - .../refinement/emref/cns/mini_tensor_para.cns | 143 - .../refinement/emref/cns/print_coorheader.cns | 228 +- .../emref/cns/protein-ss-restraints-all.cns | 109 + .../cns/protein-ss-restraints-alpha-beta.cns | 133 + .../emref/cns/protein-ss-restraints-alpha.cns | 109 + .../refinement/emref/cns/read_data.cns | 248 +- .../refinement/emref/cns/read_noes.cns | 118 +- .../refinement/emref/cns/read_param.cns | 57 + .../refinement/emref/cns/read_struc-cg.cns | 24 - .../refinement/emref/cns/read_water1.cns | 41 - .../refinement/emref/cns/restrain-ions.cns | 109 + .../modules/refinement/emref/cns/run.cns | 5309 -- .../refinement/emref/cns/scale_cg-to-aa.cns | 47 - .../refinement/emref/cns/scale_inter.cns | 54 +- .../emref/cns/scale_inter_final.cns | 38 +- .../refinement/emref/cns/scale_intra_only.cns | 34 +- .../refinement/emref/cns/set_noe_scale.cns | 82 - .../modules/refinement/emref/cns/setflags.cns | 77 +- .../refinement/emref/cns/symmultimer.cns | 969 +- .../refinement/emref/cns/water_rest.cns | 46 - .../modules/refinement/emref/defaults.cfg | 675 +- .../refinement/flexref/cns/calc_free-ene.cns | 4 +- .../flexref/cns/flex_segment_back.cns | 2 +- .../flexref/cns/flex_segment_side.cns | 2 +- .../refinement/flexref/cns/flexref.cns | 73 +- .../flexref/cns/print_coorheader.cns | 2 +- .../refinement/flexref/cns/read_param.cns | 18 +- .../refinement/flexref/cns/sa_ltad_cool1.cns | 2 +- .../refinement/flexref/cns/sa_ltad_cool2.cns | 2 +- .../refinement/flexref/cns/sa_ltad_cool3.cns | 2 +- .../flexref/cns/sa_ltad_hightemp.cns | 4 +- .../refinement/flexref/cns/toppar/ion.param | 122 - .../flexref/cns/toppar/ligand.param | 1 - .../flexref/cns/toppar/water-allhdg5-4.param | 39 - .../refinement/flexref/cns/torsiontop.cns | 2 +- .../modules/refinement/flexref/defaults.cfg | 3 +- .../sampling/rigidbody/cns/bestener.cns | 6 +- .../modules/sampling/rigidbody/cns/bsa.cns | 2 +- .../rigidbody/cns/get_random_rotation.cns | 4 +- .../rigidbody/cns/print_coorheader.cns | 2 +- .../rigidbody/cns/random_rotations.cns | 4 +- .../sampling/rigidbody/cns/read_param.cns | 18 +- .../sampling/rigidbody/cns/rigidbody.cns | 38 +- .../rigidbody/cns/scale_intra_only.cns | 2 +- .../sampling/rigidbody/cns/separate.cns | 4 +- .../rigidbody/cns/toppar/carbohydrate.param | 250 - .../toppar/dna-rna-allatom-hj-opls-1.3.param | 1247 - .../cns/toppar/fragment_probes.param | 518 - .../rigidbody/cns/toppar/hemes-allhdg.param | 221 - .../sampling/rigidbody/cns/toppar/ion.param | 122 - .../rigidbody/cns/toppar/ligand.param | 1 - .../cns/toppar/protein-allhdg5-4.param | 1977 - .../sampling/rigidbody/cns/toppar/shape.param | 4 - .../cns/toppar/water-allhdg5-4.param | 39 - .../sampling/rigidbody/cns/trans_vector_0 | 3 - .../sampling/rigidbody/cns/trans_vector_1 | 3 - .../sampling/rigidbody/cns/trans_vector_10 | 30 - .../sampling/rigidbody/cns/trans_vector_11 | 33 - .../sampling/rigidbody/cns/trans_vector_12 | 36 - .../sampling/rigidbody/cns/trans_vector_13 | 39 - .../sampling/rigidbody/cns/trans_vector_14 | 42 - .../sampling/rigidbody/cns/trans_vector_15 | 45 - .../sampling/rigidbody/cns/trans_vector_16 | 48 - .../sampling/rigidbody/cns/trans_vector_17 | 51 - .../sampling/rigidbody/cns/trans_vector_18 | 54 - .../sampling/rigidbody/cns/trans_vector_19 | 57 - .../sampling/rigidbody/cns/trans_vector_2 | 6 - .../sampling/rigidbody/cns/trans_vector_20 | 60 - .../sampling/rigidbody/cns/trans_vector_21 | 63 - .../sampling/rigidbody/cns/trans_vector_22 | 66 - .../sampling/rigidbody/cns/trans_vector_23 | 69 - .../sampling/rigidbody/cns/trans_vector_24 | 72 - .../sampling/rigidbody/cns/trans_vector_25 | 75 - .../sampling/rigidbody/cns/trans_vector_26 | 78 - .../sampling/rigidbody/cns/trans_vector_27 | 81 - .../sampling/rigidbody/cns/trans_vector_28 | 84 - .../sampling/rigidbody/cns/trans_vector_29 | 87 - .../sampling/rigidbody/cns/trans_vector_3 | 9 - .../sampling/rigidbody/cns/trans_vector_30 | 90 - .../sampling/rigidbody/cns/trans_vector_31 | 93 - .../sampling/rigidbody/cns/trans_vector_32 | 96 - .../sampling/rigidbody/cns/trans_vector_33 | 99 - .../sampling/rigidbody/cns/trans_vector_34 | 102 - .../sampling/rigidbody/cns/trans_vector_35 | 105 - .../sampling/rigidbody/cns/trans_vector_36 | 108 - .../sampling/rigidbody/cns/trans_vector_37 | 111 - .../sampling/rigidbody/cns/trans_vector_38 | 114 - .../sampling/rigidbody/cns/trans_vector_39 | 117 - .../sampling/rigidbody/cns/trans_vector_4 | 12 - .../sampling/rigidbody/cns/trans_vector_40 | 120 - .../sampling/rigidbody/cns/trans_vector_41 | 123 - .../sampling/rigidbody/cns/trans_vector_42 | 126 - .../sampling/rigidbody/cns/trans_vector_43 | 129 - .../sampling/rigidbody/cns/trans_vector_44 | 132 - .../sampling/rigidbody/cns/trans_vector_45 | 135 - .../sampling/rigidbody/cns/trans_vector_46 | 138 - .../sampling/rigidbody/cns/trans_vector_47 | 141 - .../sampling/rigidbody/cns/trans_vector_48 | 144 - .../sampling/rigidbody/cns/trans_vector_49 | 147 - .../sampling/rigidbody/cns/trans_vector_5 | 15 - .../sampling/rigidbody/cns/trans_vector_50 | 150 - .../sampling/rigidbody/cns/trans_vector_6 | 18 - .../sampling/rigidbody/cns/trans_vector_7 | 21 - .../sampling/rigidbody/cns/trans_vector_8 | 24 - .../sampling/rigidbody/cns/trans_vector_9 | 27 - .../topology/topoaa/cns/generate-topology.cns | 62 +- .../topoaa/cns/toppar/carbohydrate.param | 250 - .../toppar/dna-rna-allatom-hj-opls-1.3.param | 1247 - .../topoaa/cns/toppar/fragment_probes.param | 518 - .../topoaa/cns/toppar/hemes-allhdg.param | 221 - .../topology/topoaa/cns/toppar/ion.param | 122 - .../topology/topoaa/cns/toppar/ion.top | 541 - .../topology/topoaa/cns/toppar/ligand.param | 1 - .../topology/topoaa/cns/toppar/ligand.top | 1 - .../topology/topoaa/cns/toppar/par_axis.pro | 17 - .../topoaa/cns/toppar/par_axis_dani.pro | 17 - .../topoaa/cns/toppar/protein-allhdg5-4.param | 1977 - .../topoaa/cns/toppar/protein-allhdg5-4.top | 3363 - .../topoaa/cns/toppar/protein_break.top | 58 - .../topology/topoaa/cns/toppar/scatter.lib | 490 - .../topology/topoaa/cns/toppar/shape.param | 4 - .../topology/topoaa/cns/toppar/tensor.pdb | 25 - .../topology/topoaa/cns/toppar/tensor.psf | 132 - .../topoaa/cns/toppar/tensor_dani.pdb | 25 - .../topoaa/cns/toppar/tensor_dani.psf | 132 - .../topoaa/cns/toppar/tensor_para.pdb | 45 - .../topoaa/cns/toppar/tensor_para.psf | 207 - .../topology/topoaa/cns/toppar/top_axis.pro | 50 - .../topoaa/cns/toppar/top_axis_dani.pro | 26 - .../topoaa/cns/toppar/water-allhdg5-4.param | 39 - .../topoaa/cns/toppar/water-allhdg5-4.top | 170 - 194 files changed, 129738 insertions(+), 30810 deletions(-) rename src/haddock/{modules/refinement/flexref => }/cns/toppar/carbohydrate.param (100%) rename src/haddock/{modules/topology/topoaa => }/cns/toppar/carbohydrate.top (100%) rename src/haddock/{modules/topology/topoaa => }/cns/toppar/dna-rna-1.3.link (100%) create mode 100644 src/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p-break.top create mode 100644 src/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p.link create mode 100644 src/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p.param create mode 100644 src/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p.top rename src/haddock/{modules/refinement/flexref => }/cns/toppar/dna-rna-allatom-hj-opls-1.3.param (100%) rename src/haddock/{modules/topology/topoaa => }/cns/toppar/dna-rna-allatom-hj-opls-1.3.top (100%) rename src/haddock/{modules/topology/topoaa => }/cns/toppar/dna-rna-pho-1.3.link (100%) rename src/haddock/{modules/topology/topoaa => }/cns/toppar/dna_break.top (100%) rename src/haddock/{modules/refinement/flexref => }/cns/toppar/fragment_probes.param (100%) rename src/haddock/{modules/topology/topoaa => }/cns/toppar/fragment_probes.top (100%) create mode 100644 src/haddock/cns/toppar/glycans-uu.param create mode 100644 src/haddock/cns/toppar/glycans-uu.top rename src/haddock/{modules/refinement/flexref/cns/toppar/protein-allhdg5-4.param => cns/toppar/haddock.param-store} (93%) create mode 100644 src/haddock/cns/toppar/haddock.top-store create mode 100644 src/haddock/cns/toppar/heme.pdb create mode 100644 src/haddock/cns/toppar/heme.psf create mode 100644 src/haddock/cns/toppar/hemeB.pdb create mode 100644 src/haddock/cns/toppar/hemeB.psf rename src/haddock/{modules/refinement/flexref => }/cns/toppar/hemes-allhdg.param (100%) rename src/haddock/{modules/topology/topoaa => }/cns/toppar/hemes-allhdg.top (100%) rename src/haddock/{modules/topology/topoaa => }/cns/toppar/hemes.pep (100%) rename src/haddock/{modules/topology/topoaa => }/cns/toppar/ligand.pep (100%) rename src/haddock/{modules/topology/topoaa => }/cns/toppar/metalcenter.tbl (100%) rename src/haddock/{modules/topology/topoaa/cns/toppar/protein-allhdg5-4-noter.link => cns/toppar/protein-CG-Martini-2-2.link} (62%) create mode 100644 src/haddock/cns/toppar/protein-CG-Martini-2-2.param create mode 100644 src/haddock/cns/toppar/protein-CG-Martini-2-2.top create mode 100644 src/haddock/cns/toppar/protein-CG-Martini.link create mode 100644 src/haddock/cns/toppar/protein-CG-Martini.param create mode 100644 src/haddock/cns/toppar/protein-CG-Martini.top rename src/haddock/{modules/topology/topoaa => }/cns/toppar/protein-allhdg5-4-caro.top (100%) rename src/haddock/{modules/topology/topoaa => }/cns/toppar/protein-allhdg5-4-noCter.link (100%) rename src/haddock/{modules/topology/topoaa => }/cns/toppar/protein-allhdg5-4-noNter.link (100%) rename src/haddock/{modules/topology/topoaa => }/cns/toppar/protein-allhdg5-4.link (100%) rename src/haddock/{modules/topology/topoaa => }/cns/toppar/shape.link (100%) rename src/haddock/{modules/refinement/flexref => }/cns/toppar/shape.param (100%) rename src/haddock/{modules/topology/topoaa => }/cns/toppar/shape.top (100%) mode change 100755 => 100644 src/haddock/modules/refinement/emref/cns/calc_free-ene.cns delete mode 100644 src/haddock/modules/refinement/emref/cns/centroids_create.cns delete mode 100644 src/haddock/modules/refinement/emref/cns/centroids_initialize.cns delete mode 100644 src/haddock/modules/refinement/emref/cns/cg-to-aa.cns delete mode 100644 src/haddock/modules/refinement/emref/cns/charge-beads-interactions.cns mode change 100755 => 100644 src/haddock/modules/refinement/emref/cns/def_solv_param.cns delete mode 100644 src/haddock/modules/refinement/emref/cns/em_calc_lcc.cns delete mode 100644 src/haddock/modules/refinement/emref/cns/em_read_data.cns create mode 100644 src/haddock/modules/refinement/emref/cns/emref.cns delete mode 100644 src/haddock/modules/refinement/emref/cns/energyminref.cns delete mode 100644 src/haddock/modules/refinement/emref/cns/generate_water.cns delete mode 100644 src/haddock/modules/refinement/emref/cns/initialize.cns delete mode 100644 src/haddock/modules/refinement/emref/cns/mini_tensor.cns delete mode 100644 src/haddock/modules/refinement/emref/cns/mini_tensor_dani.cns delete mode 100644 src/haddock/modules/refinement/emref/cns/mini_tensor_para.cns mode change 100755 => 100644 src/haddock/modules/refinement/emref/cns/print_coorheader.cns create mode 100644 src/haddock/modules/refinement/emref/cns/protein-ss-restraints-all.cns create mode 100644 src/haddock/modules/refinement/emref/cns/protein-ss-restraints-alpha-beta.cns create mode 100644 src/haddock/modules/refinement/emref/cns/protein-ss-restraints-alpha.cns create mode 100644 src/haddock/modules/refinement/emref/cns/read_param.cns delete mode 100644 src/haddock/modules/refinement/emref/cns/read_struc-cg.cns delete mode 100644 src/haddock/modules/refinement/emref/cns/read_water1.cns create mode 100644 src/haddock/modules/refinement/emref/cns/restrain-ions.cns delete mode 100644 src/haddock/modules/refinement/emref/cns/run.cns delete mode 100644 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src/haddock/modules/topology/topoaa/cns/toppar/tensor_dani.pdb delete mode 100644 src/haddock/modules/topology/topoaa/cns/toppar/tensor_dani.psf delete mode 100644 src/haddock/modules/topology/topoaa/cns/toppar/tensor_para.pdb delete mode 100644 src/haddock/modules/topology/topoaa/cns/toppar/tensor_para.psf delete mode 100644 src/haddock/modules/topology/topoaa/cns/toppar/top_axis.pro delete mode 100644 src/haddock/modules/topology/topoaa/cns/toppar/top_axis_dani.pro delete mode 100644 src/haddock/modules/topology/topoaa/cns/toppar/water-allhdg5-4.param delete mode 100644 src/haddock/modules/topology/topoaa/cns/toppar/water-allhdg5-4.top diff --git a/examples/docking/docking.cfg b/examples/docking/docking.cfg index 918e08d96..fcefb2ed9 100644 --- a/examples/docking/docking.cfg +++ b/examples/docking/docking.cfg @@ -43,11 +43,9 @@ ambig_fname = '../data/1a2k_ti.tbl' cool1_steps = 500 noecv = true -[mdref] +[emref] ambig_fname = '../data/1a2k_ti.tbl' -cool1_steps = 10 noecv = true -solvshell = false # ==================================================================== diff --git a/src/haddock/modules/refinement/flexref/cns/toppar/carbohydrate.param b/src/haddock/cns/toppar/carbohydrate.param similarity index 100% rename from src/haddock/modules/refinement/flexref/cns/toppar/carbohydrate.param rename to src/haddock/cns/toppar/carbohydrate.param diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/carbohydrate.top b/src/haddock/cns/toppar/carbohydrate.top similarity index 100% rename from src/haddock/modules/topology/topoaa/cns/toppar/carbohydrate.top rename to src/haddock/cns/toppar/carbohydrate.top diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/dna-rna-1.3.link b/src/haddock/cns/toppar/dna-rna-1.3.link similarity index 100% rename from src/haddock/modules/topology/topoaa/cns/toppar/dna-rna-1.3.link rename to src/haddock/cns/toppar/dna-rna-1.3.link diff --git a/src/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p-break.top b/src/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p-break.top new file mode 100644 index 000000000..b692fdf18 --- /dev/null +++ b/src/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p-break.top @@ -0,0 +1,13 @@ +PRESidue DNCG + ! patch for deletion of nucleic acid linkage + ! that are too long to exist + + DELETE BOND +BB3 -BB1 + DELETE ANGLE -BB2 -BB3 +BB1 + DELETE ANGLE -BB3 +BB1 +BB2 + DELETE DIHEdral -BB1 -BB2 -BB3 +BB1 + DELETE DIHEdral -BB2 -BB3 +BB1 +BB2 + DELETE DIHEdral -BB3 +BB1 +BB2 +BB3 + DELETE ANGLE -SC1 -BB3 +BB1 + +END {DNCG} diff --git a/src/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p.link b/src/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p.link new file mode 100644 index 000000000..d48a9506b --- /dev/null +++ b/src/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p.link @@ -0,0 +1,48 @@ +remarks this is a macro to define cg nucleid acid links + +set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) +set message=off echo=off end + +checkversion 1.3 + +link nuc head - DA tail + DA end +link nuc head - DA tail + DC end +link nuc head - DA tail + DG end +link nuc head - DA tail + DT end + +link nuc head - DC tail + DA end +link nuc head - DC tail + DC end +link nuc head - DC tail + DG end +link nuc head - DC tail + DT end + +link nuc head - DG tail + DA end +link nuc head - DG tail + DC end +link nuc head - DG tail + DG end +link nuc head - DG tail + DT end + +link nuc head - DT tail + DA end +link nuc head - DT tail + DC end +link nuc head - DT tail + DG end +link nuc head - DT tail + DT end + +link nuc head - A tail + A end +link nuc head - A tail + C end +link nuc head - A tail + G end +link nuc head - A tail + U end + +link nuc head - C tail + A end +link nuc head - C tail + C end +link nuc head - C tail + G end +link nuc head - C tail + U end + +link nuc head - G tail + A end +link nuc head - G tail + C end +link nuc head - G tail + G end +link nuc head - G tail + U end + +link nuc head - U tail + A end +link nuc head - U tail + C end +link nuc head - U tail + G end +link nuc head - U tail + U end + +set message=$old_message echo=$old_echo end \ No newline at end of file diff --git a/src/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p.param b/src/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p.param new file mode 100644 index 000000000..5125fadc8 --- /dev/null +++ b/src/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p.param @@ -0,0 +1,1460 @@ +BOND TNS4 TNS2 500.000 3.220 +BOND TNS4 NH6 500.000 3.220 +BOND NH5 TNS2 500.000 3.220 +BOND NH5 NH6 500.000 3.220 +BOND GNS3 GNS4 500.000 2.950 +BOND GNS3 NH4 500.000 2.950 +BOND NH3 GNS4 500.000 2.950 +BOND NH3 NH4 500.000 2.950 +BOND NB1 NB2 47.870 3.600 +BOND ANS1 ANS3 500.000 2.660 +BOND ANS1 NH2 500.000 2.660 +BOND NH1 ANS3 500.000 2.660 +BOND NH1 NH2 500.000 2.660 +BOND CNS4 CNS3 500.000 2.850 +BOND CNS4 NH8 500.000 2.850 +BOND NH7 CNS3 500.000 2.850 +BOND NH7 NH8 500.000 2.850 +BOND NB3 ANS1 71.805 3.000 +BOND NB3 GNS1 71.805 3.000 +BOND NB3 CNS1 71.805 2.700 +BOND TNS2 TNS1 500.000 2.650 +BOND NH6 TNS1 500.000 2.650 +BOND GNS2 GNS1 500.000 1.610 +BOND ANS1 ANS2 47.870 3.260 +BOND NH1 ANS2 47.870 3.260 +BOND CNS3 CNS1 500.000 2.680 +BOND NH8 CNS1 500.000 2.680 +BOND NB2 NB3 191.479 1.980 +BOND ANS1 ANS1 500.000 2.290 +BOND ANS1 NH1 500.000 2.290 +BOND CNS1 CNS4 500.000 2.200 +BOND CNS1 NH7 500.000 2.200 +BOND ANS3 ANS2 500.000 2.880 +BOND NH2 ANS2 500.000 2.880 +BOND GNS1 GNS3 500.000 2.950 +BOND GNS1 NH3 500.000 2.950 +BOND GNS3 GNS2 47.870 3.890 +BOND NH3 GNS2 47.870 3.890 +BOND TNS1 TNS4 500.000 2.170 +BOND TNS1 NH5 500.000 2.170 +BOND NB3 TNS1 71.805 2.700 +BOND NB3 NB1 23.935 3.530 +BOND GNS4 GNS2 500.000 2.850 +BOND NH4 GNS2 500.000 2.850 +BOND ANS2 ANS1 500.000 1.620 +BOND URS4 URS2 500.000 2.890 +BOND URS4 RH6 500.000 2.890 +BOND RH5 URS2 500.000 2.890 +BOND RH5 RH6 500.000 2.890 +BOND GRS3 GRS4 500.000 2.910 +BOND GRS3 RH4 500.000 2.910 +BOND RH3 GRS4 500.000 2.910 +BOND RH3 RH4 500.000 2.910 +BOND RNB1 RNB2 47.870 3.630 +BOND ARS1 ARS2 500.000 2.630 +BOND ARS1 RH2 500.000 2.630 +BOND RH1 ARS2 500.000 2.630 +BOND RH1 RH2 500.000 2.630 +BOND CRS4 CRS3 500.000 2.810 +BOND CRS4 RH8 500.000 2.810 +BOND RH7 CRS3 500.000 2.810 +BOND RH7 RH8 500.000 2.810 +BOND RNB3 ARS1 67.018 2.930 +BOND RNB3 GRS1 47.870 2.920 +BOND RNB3 CRS1 26.328 2.800 +BOND URS2 URS1 500.000 2.760 +BOND RH6 URS1 500.000 2.760 +BOND GRS2 GRS1 500.000 1.620 +BOND ARS1 ARS3 95.740 3.350 +BOND RH1 ARS3 95.740 3.350 +BOND CRS3 CRS1 500.000 2.670 +BOND RH8 CRS1 500.000 2.670 +BOND RNB2 RNB3 95.740 2.020 +BOND CRS1 CRS4 500.000 2.240 +BOND CRS1 RH7 500.000 2.240 +BOND ARS2 ARS3 500.000 2.990 +BOND RH2 ARS3 500.000 2.990 +BOND URS1 URS4 500.000 2.240 +BOND URS1 RH5 500.000 2.240 +BOND GRS1 GRS3 500.000 2.960 +BOND GRS1 RH3 500.000 2.960 +BOND GRS3 GRS2 95.740 3.850 +BOND RH3 GRS2 95.740 3.850 +BOND ARS1 ARS1 500.000 2.340 +BOND ARS1 RH1 500.000 2.340 +BOND RNB3 RNB1 23.935 3.540 +BOND GRS4 GRS2 500.000 2.960 +BOND RH4 GRS2 500.000 2.960 +BOND RNB3 URS1 43.083 2.860 +BOND ARS3 ARS1 500.000 1.620 +ANGLE NB2 TNS1 TNS2 95.74 145 +ANGLE NB2 TNS1 NH6 95.74 145 +ANGLE NB2 NB3 CNS1 50.26 95 +ANGLE TNS4 TNS2 TNS1 23.93 42 +ANGLE TNS4 NH6 TNS1 23.93 42 +ANGLE NH5 TNS2 TNS1 23.93 42 +ANGLE NH5 NH6 TNS1 23.93 42 +ANGLE NB3 TNS1 TNS4 71.80 107 +ANGLE NB3 TNS1 NH5 71.80 107 +ANGLE NB3 CNS1 CNS4 71.80 95 +ANGLE NB3 CNS1 NH7 71.80 95 +ANGLE ANS1 ANS1 ANS3 47.87 85 +ANGLE ANS1 ANS1 NH2 47.87 85 +ANGLE ANS1 NH1 ANS3 47.87 85 +ANGLE ANS1 NH1 NH2 47.87 85 +ANGLE GNS3 GNS1 GNS2 47.87 125 +ANGLE NH3 GNS1 GNS2 47.87 125 +ANGLE NB3 GNS1 GNS2 59.84 130 +ANGLE ANS1 NB3 NB1 47.87 158 +ANGLE ANS3 ANS2 ANS1 47.87 98 +ANGLE NH2 ANS2 ANS1 47.87 98 +ANGLE NB2 NB3 GNS1 59.84 94 +ANGLE TNS1 NB3 NB1 7.18 180 +ANGLE NB3 ANS1 ANS1 47.87 160 +ANGLE NB3 ANS1 NH1 47.87 160 +ANGLE CNS1 CNS4 CNS3 47.87 61 +ANGLE CNS1 CNS4 NH8 47.87 61 +ANGLE CNS1 NH7 CNS3 47.87 61 +ANGLE CNS1 NH7 NH8 47.87 61 +ANGLE TNS1 TNS4 TNS2 23.93 55 +ANGLE TNS1 TNS4 NH6 23.93 55 +ANGLE TNS1 NH5 TNS2 23.93 55 +ANGLE TNS1 NH5 NH6 23.93 55 +ANGLE NB3 NB1 NB2 17.95 106 +ANGLE NB3 GNS1 GNS3 71.80 137 +ANGLE NB3 GNS1 NH3 71.80 137 +ANGLE NB2 NB3 TNS1 52.66 92 +ANGLE GNS1 NB3 NB1 35.90 157 +ANGLE NB1 NB2 NB3 47.87 110 +ANGLE ANS1 ANS1 ANS2 47.87 125 +ANGLE NH1 ANS1 ANS2 47.87 125 +ANGLE CNS4 CNS1 CNS3 47.87 71 +ANGLE CNS4 CNS1 NH8 47.87 71 +ANGLE NH7 CNS1 CNS3 47.87 71 +ANGLE NH7 CNS1 NH8 47.87 71 +ANGLE TNS4 TNS1 TNS2 23.93 83 +ANGLE TNS4 TNS1 NH6 23.93 83 +ANGLE NH5 TNS1 TNS2 23.93 83 +ANGLE NH5 TNS1 NH6 23.93 83 +ANGLE GNS4 GNS2 GNS1 47.87 94 +ANGLE NH4 GNS2 GNS1 47.87 94 +ANGLE NB2 NB3 ANS1 59.84 94 +ANGLE NB2 CNS1 CNS3 119.67 150 +ANGLE NB2 CNS1 NH8 119.67 150 +ANGLE NB2 NB3 NB1 35.90 102 +ANGLE ANS1 ANS3 ANS2 47.87 74 +ANGLE ANS1 NH2 ANS2 47.87 74 +ANGLE NH1 ANS3 ANS2 47.87 74 +ANGLE NH1 NH2 ANS2 47.87 74 +ANGLE GNS1 GNS3 GNS4 47.87 69 +ANGLE GNS1 GNS3 NH4 47.87 69 +ANGLE GNS1 NH3 GNS4 47.87 69 +ANGLE GNS1 NH3 NH4 47.87 69 +ANGLE GNS3 GNS4 GNS2 47.87 84 +ANGLE GNS3 NH4 GNS2 47.87 84 +ANGLE NH3 GNS4 GNS2 47.87 84 +ANGLE NH3 NH4 GNS2 47.87 84 +ANGLE CNS1 NB3 NB1 7.18 180 +ANGLE NB3 ANS1 ANS2 47.87 140 +ANGLE CNS4 CNS3 CNS1 47.87 47 +ANGLE CNS4 NH8 CNS1 47.87 47 +ANGLE NH7 CNS3 CNS1 47.87 47 +ANGLE NH7 NH8 CNS1 47.87 47 +ANGLE RNB2 RNB3 URS1 53.85 95 +ANGLE RNB2 RNB3 CRS1 55.05 94 +ANGLE RNB3 CRS1 CRS4 40.69 103 +ANGLE RNB3 CRS1 RH7 40.69 103 +ANGLE ARS1 ARS1 ARS2 47.87 87 +ANGLE ARS1 ARS1 RH2 47.87 87 +ANGLE ARS1 RH1 ARS2 47.87 87 +ANGLE ARS1 RH1 RH2 47.87 87 +ANGLE GRS3 GRS1 GRS2 47.87 117 +ANGLE RH3 GRS1 GRS2 47.87 117 +ANGLE RNB3 GRS1 GRS2 28.72 137 +ANGLE ARS1 RNB3 RNB1 3.59 160 +ANGLE ARS2 ARS3 ARS1 47.87 92 +ANGLE RH2 ARS3 ARS1 47.87 92 +ANGLE RNB2 RNB3 GRS1 62.23 103 +ANGLE URS4 URS1 URS2 23.93 83 +ANGLE URS4 URS1 RH6 23.93 83 +ANGLE RH5 URS1 URS2 23.93 83 +ANGLE RH5 URS1 RH6 23.93 83 +ANGLE RNB3 ARS1 ARS1 21.54 153 +ANGLE RNB3 ARS1 RH1 21.54 153 +ANGLE CRS1 CRS4 CRS3 47.87 61 +ANGLE CRS1 CRS4 RH8 47.87 61 +ANGLE CRS1 RH7 CRS3 47.87 61 +ANGLE CRS1 RH7 RH8 47.87 61 +ANGLE RNB3 RNB1 RNB2 17.95 93 +ANGLE URS1 URS4 URS2 23.93 55 +ANGLE URS1 URS4 RH6 23.93 55 +ANGLE URS1 RH5 URS2 23.93 55 +ANGLE URS1 RH5 RH6 23.93 55 +ANGLE RNB3 GRS1 GRS3 19.15 129 +ANGLE RNB3 GRS1 RH3 19.15 129 +ANGLE URS1 RNB3 RNB1 1.20 180 +ANGLE GRS1 RNB3 RNB1 4.79 170 +ANGLE RNB1 RNB2 RNB3 41.89 117 +ANGLE ARS1 ARS1 ARS3 47.87 115 +ANGLE RH1 ARS1 ARS3 47.87 115 +ANGLE CRS4 CRS1 CRS3 47.87 71 +ANGLE CRS4 CRS1 RH8 47.87 71 +ANGLE RH7 CRS1 CRS3 47.87 71 +ANGLE RH7 CRS1 RH8 47.87 71 +ANGLE RNB2 URS1 URS2 23.93 155 +ANGLE RNB2 URS1 RH6 23.93 155 +ANGLE GRS4 GRS2 GRS1 47.87 96 +ANGLE RH4 GRS2 GRS1 47.87 96 +ANGLE URS4 URS2 URS1 23.93 42 +ANGLE URS4 RH6 URS1 23.93 42 +ANGLE RH5 URS2 URS1 23.93 42 +ANGLE RH5 RH6 URS1 23.93 42 +ANGLE RNB2 RNB3 ARS1 62.23 101 +ANGLE RNB2 CRS1 CRS3 23.93 155 +ANGLE RNB2 CRS1 RH8 23.93 155 +ANGLE RNB2 RNB3 RNB1 25.13 95 +ANGLE ARS1 ARS2 ARS3 47.87 74 +ANGLE ARS1 RH2 ARS3 47.87 74 +ANGLE RH1 ARS2 ARS3 47.87 74 +ANGLE RH1 RH2 ARS3 47.87 74 +ANGLE GRS1 GRS3 GRS4 47.87 72 +ANGLE GRS1 GRS3 RH4 47.87 72 +ANGLE GRS1 RH3 GRS4 47.87 72 +ANGLE GRS1 RH3 RH4 47.87 72 +ANGLE GRS3 GRS4 GRS2 47.87 84 +ANGLE GRS3 RH4 GRS2 47.87 84 +ANGLE RH3 GRS4 GRS2 47.87 84 +ANGLE RH3 RH4 GRS2 47.87 84 +ANGLE RNB3 URS1 URS4 47.87 99 +ANGLE RNB3 URS1 RH5 47.87 99 +ANGLE CRS1 RNB3 RNB1 0.12 130 +ANGLE RNB3 ARS1 ARS3 44.28 135 +ANGLE CRS4 CRS3 CRS1 47.87 47 +ANGLE CRS4 RH8 CRS1 47.87 47 +ANGLE RH7 CRS3 CRS1 47.87 47 +ANGLE RH7 RH8 CRS1 47.87 47 +DIHEdral NB2 NB3 ANS1 ANS2 0.04 2 98 +DIHEdral NB1 NB2 NB3 TNS1 0.10 2 -75 +DIHEdral NB2 NB3 CNS1 CNS3 0.12 2 -142 +DIHEdral NB2 NB3 CNS1 NH8 0.12 2 -142 +DIHEdral NB2 NB3 GNS1 GNS2 0.04 2 92 +DIHEdral NB2 NB3 GNS1 GNS3 0.00 2 -117 +DIHEdral NB2 NB3 GNS1 NH3 0.00 2 -117 +DIHEdral NB2 NB3 TNS1 TNS2 0.16 2 -145 +DIHEdral NB2 NB3 TNS1 NH6 0.16 2 -145 +DIHEdral NB2 NB3 ANS1 ANS1 0.00 2 -116 +DIHEdral NB2 NB3 ANS1 NH1 0.00 2 -116 +DIHEdral NB1 NB2 NB3 GNS1 0.05 2 -90 +DIHEdral NB3 NB1 NB2 NB3 0.00 9 160 +DIHEdral NB2 NB3 NB1 NB2 0.00 1 1803 +DIHEdral NB1 NB2 NB3 ANS1 0.05 2 -90 +DIHEdral NB2 NB3 TNS1 TNS4 0.04 2 -110 +DIHEdral NB2 NB3 TNS1 NH5 0.04 2 -110 +DIHEdral NB1 NB2 NB3 NB1 0.06 2 95 +DIHEdral NB2 NB3 CNS1 CNS4 0.05 2 -90 +DIHEdral NB2 NB3 CNS1 NH7 0.05 2 -90 +DIHEdral NB1 NB2 NB3 CNS1 0.06 2 -78 +DIHEdral RNB2 RNB3 ARS1 ARS3 0.00 2 80 +DIHEdral ARS1 ARS1 ARS2 ARS3 0.02 2 0 +DIHEdral ARS1 ARS1 RH2 ARS3 0.02 2 0 +DIHEdral ARS1 RH1 ARS2 ARS3 0.02 2 0 +DIHEdral ARS1 RH1 RH2 ARS3 0.02 2 0 +DIHEdral RNB2 RNB3 URS1 URS4 0.01 2 180 +DIHEdral RNB2 RNB3 URS1 RH5 0.01 2 180 +DIHEdral RNB2 RNB3 GRS1 GRS2 0.01 1 0 +DIHEdral RNB2 RNB3 GRS1 GRS3 0.01 2 180 +DIHEdral RNB2 RNB3 GRS1 RH3 0.01 2 180 +DIHEdral RNB2 RNB3 URS1 URS2 0.00 1 0 +DIHEdral RNB2 RNB3 URS1 RH6 0.00 1 0 +DIHEdral RNB2 RNB3 ARS1 ARS1 0.00 2 180 +DIHEdral RNB2 RNB3 ARS1 RH1 0.00 2 180 +DIHEdral RNB1 RNB2 RNB3 GRS1 0.00 1 -20 +DIHEdral RNB3 RNB1 RNB2 RNB3 0.00 9 10 +DIHEdral GRS1 GRS3 GRS4 GRS2 0.02 2 0 +DIHEdral GRS1 GRS3 RH4 GRS2 0.02 2 0 +DIHEdral GRS1 RH3 GRS4 GRS2 0.02 2 0 +DIHEdral GRS1 RH3 RH4 GRS2 0.02 2 0 +DIHEdral RNB2 RNB3 RNB1 RNB2 0.00 1 0 +DIHEdral RNB1 RNB2 RNB3 ARS1 0.00 2 180 +DIHEdral RNB1 RNB2 RNB3 RNB1 0.01 2 0 +DIHEdral RNB2 RNB3 CRS1 CRS4 0.00 1 0 +DIHEdral RNB2 RNB3 CRS1 RH7 0.00 1 0 +DIHEdral RNB1 RNB2 RNB3 URS1 0.00 1 0 +DIHEdral RNB1 RNB2 RNB3 CRS1 0.00 2 -130 +NONBONded RH8 3.200 0.8 3.200 0.8 +NONBONded GRS1 3.200 0.6 3.200 0.6 +NONBONded RH1 3.200 0.6 3.200 0.6 +NONBONded RNB3 4.300 0.8 4.300 0.8 +NONBONded RH3 3.200 0.5 3.200 0.5 +NONBONded RH2 3.200 0.6 3.200 0.6 +NONBONded RH5 3.200 1.1 3.200 1.1 +NONBONded RH4 3.200 0.5 3.200 0.5 +NONBONded RH7 3.200 0.8 3.200 0.8 +NONBONded RH6 3.200 1.0 3.200 1.0 +NONBONded CRS1 3.200 0.6 3.200 0.6 +NONBONded ARS1 3.200 0.6 3.200 0.6 +NONBONded ARS2 3.200 0.8 3.200 0.8 +NONBONded ARS3 3.200 0.7 3.200 0.7 +NONBONded RNB2 4.300 0.6 4.300 0.6 +NONBONded CRS3 3.200 0.8 3.200 0.8 +NONBONded GNS2 3.200 0.7 3.200 0.7 +NONBONded GNS3 3.200 0.8 3.200 0.8 +NONBONded GNS1 3.200 0.6 3.200 0.6 +NONBONded GNS4 3.200 0.8 3.200 0.8 +NONBONded URS1 3.200 0.6 3.200 0.6 +NONBONded TNS2 3.200 0.7 3.200 0.7 +NONBONded TNS1 3.200 0.6 3.200 0.6 +NONBONded URS2 3.200 0.7 3.200 0.7 +NONBONded TNS4 3.200 0.8 3.200 0.8 +NONBONded RNB1 4.700 0.8 4.700 0.8 +NONBONded CRS4 3.200 0.8 3.200 0.8 +NONBONded NB3 4.300 0.6 4.300 0.6 +NONBONded NB2 4.300 0.6 4.300 0.6 +NONBONded NB1 4.700 0.8 4.700 0.8 +NONBONded URS4 3.200 0.8 3.200 0.8 +NONBONded GRS4 3.200 0.8 3.200 0.8 +NONBONded NH5 3.200 1.1 3.200 1.1 +NONBONded NH4 3.200 0.5 3.200 0.5 +NONBONded NH7 3.200 0.8 3.200 0.8 +NONBONded NH6 3.200 1.0 3.200 1.0 +NONBONded NH1 3.200 0.6 3.200 0.6 +NONBONded NH3 3.200 0.5 3.200 0.5 +NONBONded NH2 3.200 0.6 3.200 0.6 +NONBONded NH8 3.200 0.8 3.200 0.8 +NONBONded GRS3 3.200 0.8 3.200 0.8 +NONBONded CNS4 3.200 0.8 3.200 0.8 +NONBONded GRS2 3.200 0.7 3.200 0.7 +NONBONded CNS3 3.200 0.8 3.200 0.8 +NONBONded CNS1 3.200 0.6 3.200 0.6 +NONBONded ANS1 3.200 0.6 3.200 0.6 +NONBONded ANS2 3.200 0.7 3.200 0.7 +NONBONded ANS3 3.200 0.8 3.200 0.8 +NBFIx RH8 GRS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH8 RH1 3863308.058 3597.986 3863308.058 3597.986 +NBFIx RH8 RNB3 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RH8 RH3 6843574.273 6373.575 6843574.273 6373.575 +NBFIx RH8 RH2 2980266.216 2775.589 2980266.216 2775.589 +NBFIx RH8 RH5 4415209.209 4111.984 4415209.209 4111.984 +NBFIx RH8 RH4 7174714.964 6681.974 7174714.964 6681.974 +NBFIx RH8 RH7 2980266.216 2775.589 2980266.216 2775.589 +NBFIx RH8 RH6 5519011.511 5139.980 5519011.511 5139.980 +NBFIx RH8 CRS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH8 ARS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH8 ARS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH8 ARS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH8 RNB2 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RH8 CRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH8 GNS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH8 GNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH8 GNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH8 GNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH8 URS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH8 TNS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH8 TNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH8 URS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH8 TNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH8 RNB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx RH8 CRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH8 NB3 88947957.495 14071.009 88947957.495 14071.009 +NBFIx RH8 NB2 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RH8 NB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx RH8 URS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH8 GRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH8 NH5 4415209.209 4111.984 4415209.209 4111.984 +NBFIx RH8 NH4 7174714.964 6681.974 7174714.964 6681.974 +NBFIx RH8 NH7 2980266.216 2775.589 2980266.216 2775.589 +NBFIx RH8 NH6 5519011.511 5139.980 5519011.511 5139.980 +NBFIx RH8 NH1 3863308.058 3597.986 3863308.058 3597.986 +NBFIx RH8 NH3 6843574.273 6373.575 6843574.273 6373.575 +NBFIx RH8 NH2 2980266.216 2775.589 2980266.216 2775.589 +NBFIx RH8 NH8 3863308.058 3597.986 3863308.058 3597.986 +NBFIx RH8 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH8 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH8 GRS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH8 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH8 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH8 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH8 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH8 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS1 RH1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS1 RNB3 100425113.301 15886.623 100425113.301 15886.623 +NBFIx GRS1 RH3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 RH2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 RH5 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 RH4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 RH7 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 RH6 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS1 CRS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS1 ARS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS1 ARS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 ARS3 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS1 RNB2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx GRS1 CRS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 GNS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS1 GNS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 GNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS1 GNS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 URS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS1 TNS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS1 TNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS1 URS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS1 TNS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 RNB1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx GRS1 CRS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 NB3 88947957.495 14071.009 88947957.495 14071.009 +NBFIx GRS1 NB2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx GRS1 NB1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx GRS1 URS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 GRS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 NH5 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 NH4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 NH7 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 NH6 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS1 NH1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS1 NH3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 NH2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 NH8 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 GRS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 CNS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 GRS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS1 CNS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS1 CNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS1 ANS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS1 ANS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS1 ANS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH1 RNB3 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RH1 RH3 4415209.209 4111.984 4415209.209 4111.984 +NBFIx RH1 RH2 2980266.216 2775.589 2980266.216 2775.589 +NBFIx RH1 RH5 5519011.511 5139.980 5519011.511 5139.980 +NBFIx RH1 RH4 4415209.209 4111.984 4415209.209 4111.984 +NBFIx RH1 RH7 2980266.216 2775.589 2980266.216 2775.589 +NBFIx RH1 RH6 4415209.209 4111.984 4415209.209 4111.984 +NBFIx RH1 CRS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx RH1 ARS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx RH1 ARS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH1 ARS3 2897481.043 2698.490 2897481.043 2698.490 +NBFIx RH1 RNB2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RH1 CRS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH1 GNS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx RH1 GNS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH1 GNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx RH1 GNS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH1 URS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx RH1 TNS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx RH1 TNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx RH1 URS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx RH1 TNS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH1 RNB1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx RH1 CRS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH1 NB3 88947957.495 14071.009 88947957.495 14071.009 +NBFIx RH1 NB2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RH1 NB1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx RH1 URS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH1 GRS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH1 NH5 5519011.511 5139.980 5519011.511 5139.980 +NBFIx RH1 NH4 4415209.209 4111.984 4415209.209 4111.984 +NBFIx RH1 NH7 2980266.216 2775.589 2980266.216 2775.589 +NBFIx RH1 NH6 4415209.209 4111.984 4415209.209 4111.984 +NBFIx RH1 NH1 2538745.295 2364.391 2538745.295 2364.391 +NBFIx RH1 NH3 4415209.209 4111.984 4415209.209 4111.984 +NBFIx RH1 NH2 2980266.216 2775.589 2980266.216 2775.589 +NBFIx RH1 NH8 3863308.058 3597.986 3863308.058 3597.986 +NBFIx RH1 GRS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH1 CNS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH1 GRS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx RH1 CNS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH1 CNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx RH1 ANS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx RH1 ANS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx RH1 ANS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RNB3 RH3 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 RH2 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 RH5 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 RH4 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 RH7 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 RH6 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 CRS1 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB3 ARS1 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB3 ARS2 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 ARS3 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 RNB2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB3 CRS3 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 GNS2 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 GNS3 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 GNS1 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB3 GNS4 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 URS1 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB3 TNS2 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 TNS1 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB3 URS2 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 TNS4 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 RNB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx RNB3 CRS4 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 NB3 77470801.689 12255.395 77470801.689 12255.395 +NBFIx RNB3 NB2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB3 NB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx RNB3 URS4 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 GRS4 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 NH5 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 NH4 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 NH7 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 NH6 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 NH1 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB3 NH3 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 NH2 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 NH8 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 GRS3 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 CNS4 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 GRS2 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 CNS3 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 CNS1 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB3 ANS1 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB3 ANS2 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RNB3 ANS3 129118002.815 20425.658 129118002.815 20425.658 +NBFIx RH3 RH2 4415209.209 4111.984 4415209.209 4111.984 +NBFIx RH3 RH5 3863308.058 3597.986 3863308.058 3597.986 +NBFIx RH3 RH4 2207604.604 2055.992 2207604.604 2055.992 +NBFIx RH3 RH7 7174714.964 6681.974 7174714.964 6681.974 +NBFIx RH3 RH6 3421787.137 3186.788 3421787.137 3186.788 +NBFIx RH3 CRS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH3 ARS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH3 ARS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH3 ARS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH3 RNB2 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RH3 CRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH3 GNS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH3 GNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH3 GNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH3 GNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH3 URS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH3 TNS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH3 TNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH3 URS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH3 TNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH3 RNB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx RH3 CRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH3 NB3 88947957.495 14071.009 88947957.495 14071.009 +NBFIx RH3 NB2 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RH3 NB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx RH3 URS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH3 GRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH3 NH5 3863308.058 3597.986 3863308.058 3597.986 +NBFIx RH3 NH4 2207604.604 2055.992 2207604.604 2055.992 +NBFIx RH3 NH7 7174714.964 6681.974 7174714.964 6681.974 +NBFIx RH3 NH6 3421787.137 3186.788 3421787.137 3186.788 +NBFIx RH3 NH1 4415209.209 4111.984 4415209.209 4111.984 +NBFIx RH3 NH3 2207604.604 2055.992 2207604.604 2055.992 +NBFIx RH3 NH2 4415209.209 4111.984 4415209.209 4111.984 +NBFIx RH3 NH8 6843574.273 6373.575 6843574.273 6373.575 +NBFIx RH3 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH3 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH3 GRS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH3 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH3 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH3 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH3 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH3 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH2 RH5 4967110.360 4625.982 4967110.360 4625.982 +NBFIx RH2 RH4 4415209.209 4111.984 4415209.209 4111.984 +NBFIx RH2 RH7 3863308.058 3597.986 3863308.058 3597.986 +NBFIx RH2 RH6 5519011.511 5139.980 5519011.511 5139.980 +NBFIx RH2 CRS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH2 ARS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx RH2 ARS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RH2 ARS3 3725332.770 3469.487 3725332.770 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GRS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx CRS1 CNS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx CRS1 GRS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx CRS1 CNS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx CRS1 CNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx CRS1 ANS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx CRS1 ANS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx CRS1 ANS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS1 ARS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS1 ARS3 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS1 RNB2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx ARS1 CRS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS1 GNS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS1 GNS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS1 GNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS1 GNS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS1 URS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS1 TNS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS1 TNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS1 URS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS1 TNS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS1 RNB1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx ARS1 CRS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS1 NB3 88947957.495 14071.009 88947957.495 14071.009 +NBFIx ARS1 NB2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx ARS1 NB1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx ARS1 URS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS1 GRS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS1 NH5 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS1 NH4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS1 NH7 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS1 NH6 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS1 NH1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS1 NH3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS1 NH2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS1 NH8 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS1 GRS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS1 CNS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS1 GRS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS1 CNS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS1 CNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS1 ANS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS1 ANS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS1 ANS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS2 ARS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 RNB2 114771558.058 18156.141 114771558.058 18156.141 +NBFIx ARS2 CRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 GNS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 GNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 GNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS2 GNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 URS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS2 TNS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 TNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS2 URS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 TNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 RNB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx ARS2 CRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 NB3 88947957.495 14071.009 88947957.495 14071.009 +NBFIx ARS2 NB2 114771558.058 18156.141 114771558.058 18156.141 +NBFIx ARS2 NB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx ARS2 URS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 GRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 NH5 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 NH4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 NH7 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 NH6 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 NH1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS2 NH3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 NH2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 NH8 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 GRS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS2 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS2 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS2 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS3 RNB2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx ARS3 CRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS3 GNS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS3 GNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS3 GNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS3 GNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS3 URS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS3 TNS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS3 TNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS3 URS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS3 TNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS3 RNB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx ARS3 CRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS3 NB3 77470801.689 12255.395 77470801.689 12255.395 +NBFIx ARS3 NB2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx ARS3 NB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx ARS3 URS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS3 GRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS3 NH5 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS3 NH4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS3 NH7 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS3 NH6 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS3 NH1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS3 NH3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS3 NH2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS3 NH8 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS3 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS3 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS3 GRS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS3 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx ARS3 CNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS3 ANS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ARS3 ANS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ARS3 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RNB2 CRS3 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RNB2 GNS2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB2 GNS3 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RNB2 GNS1 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB2 GNS4 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RNB2 URS1 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB2 TNS2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB2 TNS1 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB2 URS2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB2 TNS4 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RNB2 RNB1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx RNB2 CRS4 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RNB2 NB3 88947957.495 14071.009 88947957.495 14071.009 +NBFIx RNB2 NB2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB2 NB1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx RNB2 URS4 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RNB2 GRS4 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RNB2 NH5 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RNB2 NH4 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RNB2 NH7 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RNB2 NH6 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB2 NH1 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB2 NH3 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RNB2 NH2 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RNB2 NH8 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RNB2 GRS3 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RNB2 CNS4 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RNB2 GRS2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB2 CNS3 114771558.058 18156.141 114771558.058 18156.141 +NBFIx RNB2 CNS1 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB2 ANS1 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB2 ANS2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx RNB2 ANS3 114771558.058 18156.141 114771558.058 18156.141 +NBFIx CRS3 GNS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 GNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 GNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx CRS3 GNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 URS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx CRS3 TNS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 TNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx CRS3 URS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 TNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 RNB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx CRS3 CRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 NB3 88947957.495 14071.009 88947957.495 14071.009 +NBFIx CRS3 NB2 114771558.058 18156.141 114771558.058 18156.141 +NBFIx CRS3 NB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx CRS3 URS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 GRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 NH5 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 NH4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 NH7 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 NH6 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 NH1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx CRS3 NH3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 NH2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 NH8 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 GRS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx CRS3 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx CRS3 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS3 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS2 GNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS2 GNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GNS2 GNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS2 URS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GNS2 TNS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS2 TNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GNS2 URS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS2 TNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS2 RNB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx GNS2 CRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS2 NB3 77470801.689 12255.395 77470801.689 12255.395 +NBFIx GNS2 NB2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx GNS2 NB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx GNS2 URS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS2 GRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS2 NH5 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS2 NH4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS2 NH7 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS2 NH6 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS2 NH1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GNS2 NH3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS2 NH2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS2 NH8 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS2 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS2 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS2 GRS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS2 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS2 CNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GNS2 ANS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GNS2 ANS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS2 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 GNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS3 GNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 URS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS3 TNS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 TNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS3 URS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 TNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 RNB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx GNS3 CRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 NB3 88947957.495 14071.009 88947957.495 14071.009 +NBFIx GNS3 NB2 114771558.058 18156.141 114771558.058 18156.141 +NBFIx GNS3 NB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx GNS3 URS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 GRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 NH5 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 NH4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 NH7 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 NH6 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 NH1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS3 NH3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 NH2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 NH8 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 GRS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS3 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS3 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS3 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS1 GNS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS1 URS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GNS1 TNS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GNS1 TNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GNS1 URS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GNS1 TNS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS1 RNB1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx GNS1 CRS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS1 NB3 88947957.495 14071.009 88947957.495 14071.009 +NBFIx GNS1 NB2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx GNS1 NB1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx GNS1 URS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS1 GRS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS1 NH5 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS1 NH4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS1 NH7 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS1 NH6 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GNS1 NH1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GNS1 NH3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS1 NH2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS1 NH8 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS1 GRS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS1 CNS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS1 GRS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GNS1 CNS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS1 CNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GNS1 ANS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GNS1 ANS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GNS1 ANS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS4 URS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS4 TNS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS4 TNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS4 URS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS4 TNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS4 RNB1 556206237.956 51599.882 556206237.956 51599.882 +NBFIx GNS4 CRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS4 NB3 77470801.689 12255.395 77470801.689 12255.395 +NBFIx GNS4 NB2 114771558.058 18156.141 114771558.058 18156.141 +NBFIx GNS4 NB1 556206237.956 51599.882 556206237.956 51599.882 +NBFIx GNS4 URS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS4 GRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS4 NH5 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS4 NH4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS4 NH7 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS4 NH6 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS4 NH1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS4 NH3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS4 NH2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS4 NH8 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS4 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS4 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS4 GRS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS4 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS4 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS4 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GNS4 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GNS4 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS1 TNS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx URS1 TNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx URS1 URS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx URS1 TNS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS1 RNB1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx URS1 CRS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS1 NB3 88947957.495 14071.009 88947957.495 14071.009 +NBFIx URS1 NB2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx URS1 NB1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx URS1 URS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS1 GRS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS1 NH5 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS1 NH4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS1 NH7 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS1 NH6 2897481.043 2698.490 2897481.043 2698.490 +NBFIx URS1 NH1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx URS1 NH3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS1 NH2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS1 NH8 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS1 GRS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS1 CNS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS1 GRS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx URS1 CNS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS1 CNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx URS1 ANS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx URS1 ANS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx URS1 ANS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS2 TNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx TNS2 URS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS2 TNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS2 RNB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx TNS2 CRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS2 NB3 77470801.689 12255.395 77470801.689 12255.395 +NBFIx TNS2 NB2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx TNS2 NB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx TNS2 URS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS2 GRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS2 NH5 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS2 NH4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS2 NH7 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS2 NH6 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS2 NH1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx TNS2 NH3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS2 NH2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS2 NH8 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS2 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS2 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS2 GRS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS2 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS2 CNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx TNS2 ANS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx TNS2 ANS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS2 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS1 URS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx TNS1 TNS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS1 RNB1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx TNS1 CRS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS1 NB3 88947957.495 14071.009 88947957.495 14071.009 +NBFIx TNS1 NB2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx TNS1 NB1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx TNS1 URS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS1 GRS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS1 NH5 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS1 NH4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS1 NH7 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS1 NH6 2897481.043 2698.490 2897481.043 2698.490 +NBFIx TNS1 NH1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx TNS1 NH3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS1 NH2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS1 NH8 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS1 GRS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS1 CNS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS1 GRS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx TNS1 CNS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS1 CNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx TNS1 ANS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx TNS1 ANS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx TNS1 ANS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS2 TNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS2 RNB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx URS2 CRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS2 NB3 77470801.689 12255.395 77470801.689 12255.395 +NBFIx URS2 NB2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx URS2 NB1 500585614.160 46439.894 500585614.160 46439.894 +NBFIx URS2 URS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS2 GRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS2 NH5 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS2 NH4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS2 NH7 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS2 NH6 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS2 NH1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx URS2 NH3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS2 NH2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS2 NH8 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS2 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS2 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS2 GRS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS2 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS2 CNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx URS2 ANS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx URS2 ANS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS2 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS4 RNB1 556206237.956 51599.882 556206237.956 51599.882 +NBFIx TNS4 CRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS4 NB3 77470801.689 12255.395 77470801.689 12255.395 +NBFIx TNS4 NB2 114771558.058 18156.141 114771558.058 18156.141 +NBFIx TNS4 NB1 556206237.956 51599.882 556206237.956 51599.882 +NBFIx TNS4 URS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS4 GRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS4 NH5 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS4 NH4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS4 NH7 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS4 NH6 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS4 NH1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS4 NH3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS4 NH2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS4 NH8 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS4 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS4 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS4 GRS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS4 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS4 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS4 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx TNS4 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx TNS4 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx RNB1 CRS4 556206237.956 51599.882 556206237.956 51599.882 +NBFIx RNB1 NB3 255854869.460 23735.946 255854869.460 23735.946 +NBFIx RNB1 NB2 444964990.365 41279.906 444964990.365 41279.906 +NBFIx RNB1 NB1 389344366.569 36119.917 389344366.569 36119.917 +NBFIx RNB1 URS4 556206237.956 51599.882 556206237.956 51599.882 +NBFIx RNB1 GRS4 556206237.956 51599.882 556206237.956 51599.882 +NBFIx RNB1 NH5 556206237.956 51599.882 556206237.956 51599.882 +NBFIx RNB1 NH4 556206237.956 51599.882 556206237.956 51599.882 +NBFIx RNB1 NH7 556206237.956 51599.882 556206237.956 51599.882 +NBFIx RNB1 NH6 500585614.160 46439.894 500585614.160 46439.894 +NBFIx RNB1 NH1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx RNB1 NH3 500585614.160 46439.894 500585614.160 46439.894 +NBFIx RNB1 NH2 500585614.160 46439.894 500585614.160 46439.894 +NBFIx RNB1 NH8 500585614.160 46439.894 500585614.160 46439.894 +NBFIx RNB1 GRS3 500585614.160 46439.894 500585614.160 46439.894 +NBFIx RNB1 CNS4 556206237.956 51599.882 556206237.956 51599.882 +NBFIx RNB1 GRS2 500585614.160 46439.894 500585614.160 46439.894 +NBFIx RNB1 CNS3 500585614.160 46439.894 500585614.160 46439.894 +NBFIx RNB1 CNS1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx RNB1 ANS1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx RNB1 ANS2 500585614.160 46439.894 500585614.160 46439.894 +NBFIx RNB1 ANS3 500585614.160 46439.894 500585614.160 46439.894 +NBFIx CRS4 NB3 77470801.689 12255.395 77470801.689 12255.395 +NBFIx CRS4 NB2 114771558.058 18156.141 114771558.058 18156.141 +NBFIx CRS4 NB1 556206237.956 51599.882 556206237.956 51599.882 +NBFIx CRS4 URS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS4 GRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS4 NH5 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS4 NH4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS4 NH7 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS4 NH6 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS4 NH1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx CRS4 NH3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS4 NH2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS4 NH8 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS4 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS4 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS4 GRS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS4 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS4 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx CRS4 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx CRS4 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CRS4 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NB3 NB2 88947957.495 14071.009 88947957.495 14071.009 +NBFIx NB3 NB1 255854869.460 23735.946 255854869.460 23735.946 +NBFIx NB3 URS4 77470801.689 12255.395 77470801.689 12255.395 +NBFIx NB3 GRS4 77470801.689 12255.395 77470801.689 12255.395 +NBFIx NB3 NH5 77470801.689 12255.395 77470801.689 12255.395 +NBFIx NB3 NH4 77470801.689 12255.395 77470801.689 12255.395 +NBFIx NB3 NH7 77470801.689 12255.395 77470801.689 12255.395 +NBFIx NB3 NH6 77470801.689 12255.395 77470801.689 12255.395 +NBFIx NB3 NH1 88947957.495 14071.009 88947957.495 14071.009 +NBFIx NB3 NH3 88947957.495 14071.009 88947957.495 14071.009 +NBFIx NB3 NH2 88947957.495 14071.009 88947957.495 14071.009 +NBFIx NB3 NH8 88947957.495 14071.009 88947957.495 14071.009 +NBFIx NB3 GRS3 88947957.495 14071.009 88947957.495 14071.009 +NBFIx NB3 CNS4 77470801.689 12255.395 77470801.689 12255.395 +NBFIx NB3 GRS2 77470801.689 12255.395 77470801.689 12255.395 +NBFIx NB3 CNS3 88947957.495 14071.009 88947957.495 14071.009 +NBFIx NB3 CNS1 88947957.495 14071.009 88947957.495 14071.009 +NBFIx NB3 ANS1 88947957.495 14071.009 88947957.495 14071.009 +NBFIx NB3 ANS2 77470801.689 12255.395 77470801.689 12255.395 +NBFIx NB3 ANS3 88947957.495 14071.009 88947957.495 14071.009 +NBFIx NB2 NB1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx NB2 URS4 114771558.058 18156.141 114771558.058 18156.141 +NBFIx NB2 GRS4 114771558.058 18156.141 114771558.058 18156.141 +NBFIx NB2 NH5 114771558.058 18156.141 114771558.058 18156.141 +NBFIx NB2 NH4 114771558.058 18156.141 114771558.058 18156.141 +NBFIx NB2 NH7 114771558.058 18156.141 114771558.058 18156.141 +NBFIx NB2 NH6 100425113.301 15886.623 100425113.301 15886.623 +NBFIx NB2 NH1 100425113.301 15886.623 100425113.301 15886.623 +NBFIx NB2 NH3 114771558.058 18156.141 114771558.058 18156.141 +NBFIx NB2 NH2 114771558.058 18156.141 114771558.058 18156.141 +NBFIx NB2 NH8 114771558.058 18156.141 114771558.058 18156.141 +NBFIx NB2 GRS3 114771558.058 18156.141 114771558.058 18156.141 +NBFIx NB2 CNS4 114771558.058 18156.141 114771558.058 18156.141 +NBFIx NB2 GRS2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx NB2 CNS3 114771558.058 18156.141 114771558.058 18156.141 +NBFIx NB2 CNS1 100425113.301 15886.623 100425113.301 15886.623 +NBFIx NB2 ANS1 100425113.301 15886.623 100425113.301 15886.623 +NBFIx NB2 ANS2 100425113.301 15886.623 100425113.301 15886.623 +NBFIx NB2 ANS3 114771558.058 18156.141 114771558.058 18156.141 +NBFIx NB1 URS4 556206237.956 51599.882 556206237.956 51599.882 +NBFIx NB1 GRS4 556206237.956 51599.882 556206237.956 51599.882 +NBFIx NB1 NH5 556206237.956 51599.882 556206237.956 51599.882 +NBFIx NB1 NH4 556206237.956 51599.882 556206237.956 51599.882 +NBFIx NB1 NH7 556206237.956 51599.882 556206237.956 51599.882 +NBFIx NB1 NH6 500585614.160 46439.894 500585614.160 46439.894 +NBFIx NB1 NH1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx NB1 NH3 500585614.160 46439.894 500585614.160 46439.894 +NBFIx NB1 NH2 500585614.160 46439.894 500585614.160 46439.894 +NBFIx NB1 NH8 500585614.160 46439.894 500585614.160 46439.894 +NBFIx NB1 GRS3 500585614.160 46439.894 500585614.160 46439.894 +NBFIx NB1 CNS4 556206237.956 51599.882 556206237.956 51599.882 +NBFIx NB1 GRS2 500585614.160 46439.894 500585614.160 46439.894 +NBFIx NB1 CNS3 500585614.160 46439.894 500585614.160 46439.894 +NBFIx NB1 CNS1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx NB1 ANS1 444964990.365 41279.906 444964990.365 41279.906 +NBFIx NB1 ANS2 500585614.160 46439.894 500585614.160 46439.894 +NBFIx NB1 ANS3 500585614.160 46439.894 500585614.160 46439.894 +NBFIx URS4 GRS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS4 NH5 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS4 NH4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS4 NH7 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS4 NH6 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS4 NH1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS4 NH3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS4 NH2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS4 NH8 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS4 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS4 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS4 GRS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS4 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS4 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS4 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx URS4 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx URS4 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS4 NH5 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS4 NH4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS4 NH7 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS4 NH6 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS4 NH1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS4 NH3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS4 NH2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS4 NH8 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS4 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS4 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS4 GRS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS4 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS4 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS4 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS4 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS4 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH5 NH4 3421787.137 3186.788 3421787.137 3186.788 +NBFIx NH5 NH7 5519011.511 5139.980 5519011.511 5139.980 +NBFIx NH5 NH6 4415209.209 4111.984 4415209.209 4111.984 +NBFIx NH5 NH1 5519011.511 5139.980 5519011.511 5139.980 +NBFIx NH5 NH3 3863308.058 3597.986 3863308.058 3597.986 +NBFIx NH5 NH2 4967110.360 4625.982 4967110.360 4625.982 +NBFIx NH5 NH8 4415209.209 4111.984 4415209.209 4111.984 +NBFIx NH5 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH5 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH5 GRS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH5 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH5 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx NH5 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx NH5 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH5 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH4 NH7 6843574.273 6373.575 6843574.273 6373.575 +NBFIx NH4 NH6 3863308.058 3597.986 3863308.058 3597.986 +NBFIx NH4 NH1 4415209.209 4111.984 4415209.209 4111.984 +NBFIx NH4 NH3 2207604.604 2055.992 2207604.604 2055.992 +NBFIx NH4 NH2 4415209.209 4111.984 4415209.209 4111.984 +NBFIx NH4 NH8 7174714.964 6681.974 7174714.964 6681.974 +NBFIx NH4 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH4 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH4 GRS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH4 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH4 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx NH4 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx NH4 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH4 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH7 NH6 4415209.209 4111.984 4415209.209 4111.984 +NBFIx NH7 NH1 2980266.216 2775.589 2980266.216 2775.589 +NBFIx NH7 NH3 7174714.964 6681.974 7174714.964 6681.974 +NBFIx NH7 NH2 3863308.058 3597.986 3863308.058 3597.986 +NBFIx NH7 NH8 2980266.216 2775.589 2980266.216 2775.589 +NBFIx NH7 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH7 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH7 GRS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH7 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH7 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx NH7 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx NH7 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH7 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH6 NH1 4415209.209 4111.984 4415209.209 4111.984 +NBFIx NH6 NH3 3421787.137 3186.788 3421787.137 3186.788 +NBFIx NH6 NH2 5519011.511 5139.980 5519011.511 5139.980 +NBFIx NH6 NH8 5519011.511 5139.980 5519011.511 5139.980 +NBFIx NH6 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH6 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH6 GRS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx NH6 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH6 CNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx NH6 ANS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx NH6 ANS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx NH6 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH1 NH3 4415209.209 4111.984 4415209.209 4111.984 +NBFIx NH1 NH2 2980266.216 2775.589 2980266.216 2775.589 +NBFIx NH1 NH8 3863308.058 3597.986 3863308.058 3597.986 +NBFIx NH1 GRS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx NH1 CNS4 3311406.906 3083.988 3311406.906 3083.988 +NBFIx NH1 GRS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx NH1 CNS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx NH1 CNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx NH1 ANS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx NH1 ANS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx NH1 ANS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx NH3 NH2 4415209.209 4111.984 4415209.209 4111.984 +NBFIx NH3 NH8 6843574.273 6373.575 6843574.273 6373.575 +NBFIx NH3 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH3 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH3 GRS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH3 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH3 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx NH3 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx NH3 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH3 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH2 NH8 2980266.216 2775.589 2980266.216 2775.589 +NBFIx NH2 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH2 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH2 GRS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH2 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH2 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx NH2 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx NH2 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH2 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH8 GRS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH8 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH8 GRS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH8 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH8 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx NH8 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx NH8 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx NH8 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS3 CNS4 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS3 GRS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS3 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS3 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS3 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS3 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS3 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CNS4 GRS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CNS4 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CNS4 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx CNS4 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx CNS4 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CNS4 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS2 CNS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx GRS2 CNS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS2 ANS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx GRS2 ANS2 3311406.906 3083.988 3311406.906 3083.988 +NBFIx GRS2 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CNS3 CNS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx CNS3 ANS1 3311406.906 3083.988 3311406.906 3083.988 +NBFIx CNS3 ANS2 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CNS3 ANS3 3725332.770 3469.487 3725332.770 3469.487 +NBFIx CNS1 ANS1 2897481.043 2698.490 2897481.043 2698.490 +NBFIx CNS1 ANS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx CNS1 ANS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ANS1 ANS2 2897481.043 2698.490 2897481.043 2698.490 +NBFIx ANS1 ANS3 3311406.906 3083.988 3311406.906 3083.988 +NBFIx ANS2 ANS3 3725332.770 3469.487 3725332.770 3469.487 \ No newline at end of file diff --git a/src/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p.top b/src/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p.top new file mode 100644 index 000000000..297279b1d --- /dev/null +++ b/src/haddock/cns/toppar/dna-rna-CG-MARTINI-2-1p.top @@ -0,0 +1,443 @@ +!-----------------------------------------------------------------------------! +! Topology file for CG nucleic acid based on martinize script and parameters ! +! Authors: Rodrigo Honorato & Jorge Roel, MAY-2018 ! +!-----------------------------------------------------------------------------! + +!------------! +! Backbone ! +!------------! +! DNA +MASS NB1 72.00 +MASS NB2 45.00 +MASS NB3 45.00 + +! RNA +MASS RNB1 72.00 +MASS RNB2 45.00 +MASS RNB3 45.00 ! MARTINI bead SNda + +!------------! +! Sidechains ! +!------------! + +! DA +MASS ANS1 45.00 +MASS ANS2 45.00 +MASS ANS3 45.00 + +! A +MASS ARS1 45.00 +MASS ARS2 45.00 +MASS ARS3 45.00 + +! DC +MASS CNS4 45.00 +MASS CNS3 45.00 +MASS CNS1 45.00 + +! C +MASS CRS1 45.00 +MASS CRS4 45.00 +MASS CRS3 45.00 + +! DG +MASS GNS2 45.00 +MASS GNS3 45.00 +MASS GNS1 45.00 +MASS GNS4 45.00 + +! G +MASS GRS1 45.00 +MASS GRS3 45.00 +MASS GRS4 45.00 +MASS GRS2 45.00 + +! DT +MASS TNS2 45.00 +MASS TNS1 45.00 +MASS TNS4 45.00 + +! U +MASS URS1 45.00 +MASS URS4 45.00 +MASS URS2 45.00 + + + +! SPECIAL HBONDing +! DNA +MASS NH1 45.00 +MASS NH2 45.00 +MASS NH3 45.00 +MASS NH4 45.00 +MASS NH5 45.00 +MASS NH6 45.00 +MASS NH7 45.00 +MASS NH8 45.00 +! RNA +MASS RH1 45.00 +MASS RH2 45.00 +MASS RH3 45.00 +MASS RH4 45.00 +MASS RH5 45.00 +MASS RH6 45.00 +MASS RH7 45.00 +MASS RH8 45.00 + +!------------------------------! +! Nucleic Acid Topology ! +!------------------------------! + +!------------------------------! +! DNA ! +!------------------------------! + +RESIdue DA + GROUp + ATOM BB1 type=NB1 charge=0.000 end + ATOM BB2 type=NB2 charge=0.000 end + ATOM BB3 type=NB3 charge=0.000 end + ATOM SC1 type=ANS1 charge=0.000 end + ATOM SC2 type=ANS1 charge=0.000 end + ATOM SC3 type=ANS3 charge=0.000 end + ATOM SC4 type=ANS2 charge=0.000 end + + BOND BB1 BB2 + BOND BB2 BB3 + BOND BB3 SC1 + BOND SC1 SC2 + BOND SC2 SC3 + BOND SC2 SC4 + BOND SC2 SC4 + BOND SC3 SC4 + BOND SC4 SC1 + + ANGLE BB2 BB3 SC1 + ANGLE BB3 SC1 SC2 + ANGLE BB3 SC1 SC4 + ANGLE SC1 SC2 SC3 + ANGLE SC2 SC1 SC4 + ANGLE SC2 SC3 SC4 + ANGLE SC3 SC4 SC1 + + DIHEdral BB1 BB2 BB3 SC1 + DIHEdral BB2 BB3 SC1 SC2 + DIHEdral BB2 BB3 SC1 SC4 +END + +!----------------------------------------------------------------! + +RESIdue DC + GROUp + ATOM BB1 type=NB1 charge=0.000 end + ATOM BB2 type=NB2 charge=0.000 end + ATOM BB3 type=NB3 charge=0.000 end + ATOM SC1 type=CNS1 charge=0.000 end + ATOM SC2 type=CNS4 charge=0.000 end + ATOM SC3 type=CNS3 charge=0.000 end + + BOND BB1 BB2 + BOND BB2 BB3 + BOND BB3 SC1 + BOND SC1 SC2 + BOND SC2 SC3 + BOND SC3 SC1 + + ANGLE BB2 BB3 SC1 + ANGLE BB3 SC1 SC2 + ANGLE BB2 SC1 SC3 + ANGLE SC1 SC2 SC3 + ANGLE SC2 SC1 SC3 + ANGLE SC2 SC3 SC1 + + DIHEdral BB1 BB2 BB3 SC1 + DIHEdral BB2 BB3 SC1 SC2 + DIHEdral BB2 BB3 SC1 SC3 + +END + +!----------------------------------------------------------------! + +RESIdue DG + GROUp + ATOM BB1 type=NB1 charge=0.000 end + ATOM BB2 type=NB2 charge=0.000 end + ATOM BB3 type=NB3 charge=0.000 end + ATOM SC1 type=GNS1 charge=0.000 end + ATOM SC2 type=GNS3 charge=0.000 end + ATOM SC3 type=GNS4 charge=0.000 end + ATOM SC4 type=GNS2 charge=0.000 end + + BOND BB1 BB2 + BOND BB2 BB3 + BOND BB3 SC1 + BOND SC1 SC2 + BOND SC2 SC3 + BOND SC2 SC4 + BOND SC3 SC4 + BOND SC4 SC1 + + ANGLE BB1 BB2 BB3 + ANGLE BB2 BB3 SC1 + ANGLE BB3 SC1 SC2 + ANGLE BB3 SC1 SC4 + ANGLE SC1 SC2 SC3 + ANGLE SC2 SC1 SC4 + ANGLE SC2 SC3 SC4 + ANGLE SC3 SC4 SC1 + + DIHEdral BB1 BB2 BB3 SC1 + DIHEdral BB2 BB3 SC1 SC2 + DIHEdral BB2 BB3 SC1 SC4 + +END + +!----------------------------------------------------------------! + +RESIdue DT + GROUp + ATOM BB1 type=NB1 charge=0.000 end + ATOM BB2 type=NB2 charge=0.000 end + ATOM BB3 type=NB3 charge=0.000 end + ATOM SC1 type=TNS1 charge=0.000 end + ATOM SC2 type=TNS4 charge=0.000 end + ATOM SC3 type=TNS2 charge=0.000 end + + BOND BB1 BB2 + BOND BB2 BB3 + BOND BB3 SC1 + BOND SC1 SC2 + BOND SC2 SC3 + BOND SC3 SC1 + + ANGLE BB1 BB2 BB3 + ANGLE BB2 BB3 SC1 + ANGLE BB3 SC1 SC2 + ANGLE BB2 SC1 SC3 + ANGLE SC1 SC2 SC3 + ANGLE SC2 SC1 SC3 + ANGLE SC2 SC3 SC1 + + DIHEdral BB1 BB2 BB3 SC1 + DIHEdral BB2 BB3 SC1 SC2 + DIHEdral BB2 BB3 SC1 SC3 + +END + +!------------------------------! +! RNA ! +!------------------------------! + +RESIdue A + GROUp + ATOM BB1 type=RNB1 charge=0.000 end + ATOM BB2 type=RNB2 charge=0.000 end + ATOM BB3 type=RNB3 charge=0.000 end + ATOM SC1 type=ARS1 charge=0.000 end + ATOM SC2 type=ARS1 charge=0.000 end + ATOM SC3 type=ARS2 charge=0.000 end + ATOM SC4 type=ARS3 charge=0.000 end + + BOND BB1 BB2 + BOND BB2 BB3 + BOND BB3 SC1 + BOND SC1 SC2 + BOND SC2 SC3 + BOND SC2 SC4 + BOND SC2 SC4 + BOND SC3 SC4 + BOND SC4 SC1 + + ANGLE BB2 BB3 SC1 + ANGLE BB3 SC1 SC2 + ANGLE BB3 SC1 SC4 + ANGLE SC1 SC2 SC3 + ANGLE SC2 SC1 SC4 + ANGLE SC2 SC3 SC4 + ANGLE SC3 SC4 SC1 + + DIHEdral BB1 BB2 BB3 SC1 + DIHEdral BB2 BB3 SC1 SC2 + DIHEdral BB2 BB3 SC1 SC4 + DIHEdral SC1 SC2 SC3 SC4 +END + +!----------------------------------------------------------------! + +RESIdue C + GROUp + ATOM BB1 type=RNB1 charge=0.000 end + ATOM BB2 type=RNB2 charge=0.000 end + ATOM BB3 type=RNB3 charge=0.000 end + ATOM SC1 type=CRS1 charge=0.000 end + ATOM SC2 type=CRS4 charge=0.000 end + ATOM SC3 type=CRS3 charge=0.000 end + + BOND BB1 BB2 + BOND BB2 BB3 + BOND BB3 SC1 + BOND SC1 SC2 + BOND SC2 SC3 + BOND SC3 SC1 + + ANGLE BB2 BB3 SC1 + ANGLE BB3 SC1 SC2 + ANGLE BB2 SC1 SC3 + ANGLE SC1 SC2 SC3 + ANGLE SC2 SC1 SC3 + ANGLE SC2 SC3 SC1 + + DIHEdral BB1 BB2 BB3 SC1 + DIHEdral BB2 BB3 SC1 SC2 + +END + +!----------------------------------------------------------------! + +RESIdue G + GROUp + ATOM BB1 type=RNB1 charge=0.000 end + ATOM BB2 type=RNB2 charge=0.000 end + ATOM BB3 type=RNB3 charge=0.000 end + ATOM SC1 type=GRS1 charge=0.000 end + ATOM SC2 type=GRS3 charge=0.000 end + ATOM SC3 type=GRS4 charge=0.000 end + ATOM SC4 type=GRS2 charge=0.000 end + + BOND BB1 BB2 + BOND BB2 BB3 + BOND BB3 SC1 + BOND SC1 SC2 + BOND SC2 SC3 + BOND SC2 SC4 + BOND SC3 SC4 + BOND SC4 SC1 + + ANGLE BB1 BB2 BB3 + ANGLE BB2 BB3 SC1 + ANGLE BB3 SC1 SC2 + ANGLE BB3 SC1 SC4 + ANGLE SC1 SC2 SC3 + ANGLE SC2 SC1 SC4 + ANGLE SC2 SC3 SC4 + ANGLE SC3 SC4 SC1 + + DIHEdral BB1 BB2 BB3 SC1 + DIHEdral BB2 BB3 SC1 SC2 + DIHEdral BB2 BB3 SC1 SC4 + DIHEdral SC1 SC2 SC3 SC4 + +END + +!----------------------------------------------------------------! + +RESIdue U + + GROUp + ATOM BB1 type=RNB1 charge=0.00 end + ATOM BB2 type=RNB2 charge=0.00 end + ATOM BB3 type=RNB3 charge=0.00 end + ATOM SC1 type=URS1 charge=0.00 end + ATOM SC2 type=URS4 charge=0.00 end + ATOM SC3 type=URS2 charge=0.00 end + + BOND BB1 BB2 + BOND BB2 BB3 + BOND BB3 SC1 + BOND SC1 SC2 + BOND SC2 SC3 + BOND SC3 SC1 + + ANGLE BB1 BB2 BB3 + ANGLE BB2 BB3 SC1 + ANGLE BB3 SC1 SC2 + ANGLE BB2 SC1 SC3 + ANGLE SC1 SC2 SC3 + ANGLE SC2 SC1 SC3 + ANGLE SC2 SC3 SC1 + + DIHEdral BB1 BB2 BB3 SC1 + DIHEdral BB2 BB3 SC1 SC2 + DIHEdral BB2 BB3 SC1 SC3 + +END +!----------------------------------------------------------------! + + +!--------------------------------! +! Hydrogen Bonding nucleic acids ! +!--------------------------------! + +! DNA + +PRESidue DA1 + MODIFY ATOM SC2 TYPE=NH1 END + MODIFY ATOM SC3 TYPE=NH2 END +END + +PRESidue DC1 + MODIFY ATOM SC2 TYPE=NH7 END + MODIFY ATOM SC3 TYPE=NH8 END +END + +PRESidue DG1 + MODIFY ATOM SC2 TYPE=NH3 END + MODIFY ATOM SC3 TYPE=NH4 END +END + +PRESidue DT1 + MODIFY ATOM SC2 TYPE=NH5 END + MODIFY ATOM SC3 TYPE=NH6 END +END + +! RNA + +PRESidue A1 + MODIFY ATOM SC2 TYPE=RH1 END + MODIFY ATOM SC3 TYPE=RH2 END +END + +PRESidue C1 + MODIFY ATOM SC2 TYPE=RH7 END + MODIFY ATOM SC3 TYPE=RH8 END +END + +PRESidue G1 + MODIFY ATOM SC2 TYPE=RH3 END + MODIFY ATOM SC3 TYPE=RH4 END +END + +PRESidue U1 + MODIFY ATOM SC2 TYPE=RH5 END + MODIFY ATOM SC3 TYPE=RH6 END +END + +!----------------------------------------------------------------! + +!------------------------------! +! Patch to create connectivity ! +! *same for DNA and RNA* ! +!------------------------------! + +PRESidue NUC + ! patch for CG nucleic acid + ! (-) previous atom + ! (+) current atom + + ! BB + ADD BOND -BB3 +BB1 + + ADD ANGLE -BB2 -BB3 +BB1 + ADD ANGLE -BB3 +BB1 +BB2 + + ADD DIHEdral -BB1 -BB2 -BB3 +BB1 + ADD DIHEdral -BB2 -BB3 +BB1 +BB2 + ADD DIHEdral -BB3 +BB1 +BB2 +BB3 + + ! SC + ADD ANGLE -SC1 -BB3 +BB1 + +END + +!---------------------------------------------------------------- + diff --git a/src/haddock/modules/refinement/flexref/cns/toppar/dna-rna-allatom-hj-opls-1.3.param b/src/haddock/cns/toppar/dna-rna-allatom-hj-opls-1.3.param similarity index 100% rename from src/haddock/modules/refinement/flexref/cns/toppar/dna-rna-allatom-hj-opls-1.3.param rename to src/haddock/cns/toppar/dna-rna-allatom-hj-opls-1.3.param diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/dna-rna-allatom-hj-opls-1.3.top b/src/haddock/cns/toppar/dna-rna-allatom-hj-opls-1.3.top similarity index 100% rename from src/haddock/modules/topology/topoaa/cns/toppar/dna-rna-allatom-hj-opls-1.3.top rename to src/haddock/cns/toppar/dna-rna-allatom-hj-opls-1.3.top diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/dna-rna-pho-1.3.link b/src/haddock/cns/toppar/dna-rna-pho-1.3.link similarity index 100% rename from src/haddock/modules/topology/topoaa/cns/toppar/dna-rna-pho-1.3.link rename to src/haddock/cns/toppar/dna-rna-pho-1.3.link diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/dna_break.top b/src/haddock/cns/toppar/dna_break.top similarity index 100% rename from src/haddock/modules/topology/topoaa/cns/toppar/dna_break.top rename to src/haddock/cns/toppar/dna_break.top diff --git a/src/haddock/modules/refinement/flexref/cns/toppar/fragment_probes.param b/src/haddock/cns/toppar/fragment_probes.param similarity index 100% rename from src/haddock/modules/refinement/flexref/cns/toppar/fragment_probes.param rename to src/haddock/cns/toppar/fragment_probes.param diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/fragment_probes.top b/src/haddock/cns/toppar/fragment_probes.top similarity index 100% rename from src/haddock/modules/topology/topoaa/cns/toppar/fragment_probes.top rename to src/haddock/cns/toppar/fragment_probes.top diff --git a/src/haddock/cns/toppar/glycans-uu.param b/src/haddock/cns/toppar/glycans-uu.param new file mode 100644 index 000000000..e7c59b3a0 --- /dev/null +++ b/src/haddock/cns/toppar/glycans-uu.param @@ -0,0 +1,410 @@ +!********************************************************! +!* *! +!* Utrecht University, 2009 *! +!* M. Krzeminski, A.M.J.J Bomvin *! +!* *! +!********************************************************! + +SET + ECHO false + MESSage false +END + +!********************************************************! +!* *! +!* NON-BONDS *! +!* The following parameters might be used with *! +!* *! +!* NBXMOD = 5 exclusion list (explicit) *! +!* ATOM atom by atom cutoff *! +!* CDIE normal dielectric constant *! +!* EPS = 1.0 dielectric constant *! +!* SHIFt shifted cut-off option *! +!* VSWItch van der Waals switching *! +!* CUTNB = 8.5 nonbonded interaction cutoff *! +!* CTONNB = 6.5 switching function ON *! +!* CTOFNB = 7.5 switching function OFF *! +!* TOLErance = 0.5 Tolerance (CTONB/CTOFNB) *! +!* E14FAC = 0.4 1-4 electrostatic interactions *! +!* WMIN = 1.5 minimum distance for warnings *! +!* *! +!* Originally, CUTNB was set to 8.0. But errors occured *! +!* owing to the tolerance and the fact that: *! +!* CUTNB >= CTOFNB + 2*TOLErance *! +!* *! +!********************************************************! +! Atom eps sigma eps(1:4) sigma(1:4) +! Type (kcal/mol) (A) (kcal/mol) (A) +! ------------------------------------------------------------ +NONBonded CR 0.0903 3.2072 0.0903 3.2072 ! Carbon of the ring +NONBonded CRF 0.0903 3.2072 0.0903 3.2072 ! Carbon of the ring, flat +NONBonded CRV 0.0903 3.2072 0.0903 3.2072 ! Carbon of the ring, envelope +NONBonded C 0.0903 3.2072 0.0903 3.2072 ! Carbon of a carbonyl group +NONBonded CH1E 0.0903 3.2072 0.0903 3.2072 ! Carbon out of the ring, linked to 1 H +NONBonded CH2E 0.0903 3.2072 0.0903 3.2072 ! Carbon out of the ring, linked to 2 H +NONBonded CH3E 0.0903 3.2072 0.0903 3.2072 ! Carbon out of the ring, linked to 3 H +NONBonded OR 0.1591 2.8509 0.1591 2.8509 ! Oxygen of the ring +NONBonded ORF 0.1591 2.8509 0.1591 2.8509 ! Oxygen of the ring, flat +NONBonded ORV 0.1591 2.8509 0.1591 2.8509 ! Oxygen of the ring, envelope +NONBonded OH1 0.1591 2.8509 0.1591 2.8509 ! Oxygen linked to 1 H +NONBonded OA 0.1591 2.8509 0.1591 2.8509 ! Oxygen in glycosidic bond +NONBonded OC 0.1591 2.8509 0.1591 2.8509 ! Oxygen in COOH +NONBonded O 0.1591 2.8509 0.1591 2.8509 ! Oxygen in C=O (keton) +NONBonded NH1 0.170 3.250 0.021 3.250 ! Nitrogen +NONBonded H 0.0045 2.6157 0.0045 2.6157 ! Hydrogen +NONBonded OT 0.1521 3.1506 0.1521 3.1506 ! TIP3P OXYGEN PARAMETERS, adm jr., NBFIX obsolete +NONBonded HT 0.0460 0.4000 0.0460 0.4000 ! TIP3P HYDROGEN PARAMETERS, adm jr., NBFIX obsolete + +NONBonded SUF 0.01 3.368 0.01 3.368 ! From ion.param +NONBonded OUF 0.01 2.851 0.01 2.851 ! From ion.param + +!***************************************************! +!* *! +!* TIP3 MODEL *! +!* *! +!***************************************************! +BOND OT HT 450.0 0.9572 ! from TIPS3P geometry ( SHAKE w/PARAm) +BOND HT HT 0.0 1.5139 ! from TIPS3P geometry ( SHAKE w/PARAm) +ANGLE HT OT HT 55.0 104.52 ! FROM TIPS3P geometry + + +!***************************************************! +!* *! +!* BONDS *! +!* *! +!***************************************************! +BOND CR CR 1284.0 1.526 +BOND CR CRF 1284.0 1.526 +BOND CR C 1342.404 1.52 +BOND CR CH1E 1284.0 1.516 ! Like CC--CC6 +BOND CR CH2E 1284.0 1.516 ! Like CC--CC6 +BOND CR CH3E 1284.0 1.516 ! Like CC--CC6 +BOND CR OR 1780.2 1.428 ! Average of CC--OE, CCE--OE and CCA--OE +BOND CR ORF 1780.2 1.428 ! Like CR--OR +BOND CR ORV 1780.2 1.428 ! Like CR--OR +BOND CR OH1 2005.8 1.420 +BOND CR OA 2005.8 1.44 ! As for other exocylic OH +BOND CR NH1 2631.111 1.45 ! As extended atom carbon-N +BOND CR H 337.3 1.099 + +BOND CRF CRF 1284.0 1.526 ! Assumed to be like CR--CR +BOND CRF CRV 1284.0 1.526 ! Assumed to be like CR--CR +BOND CRF C 1342.404 1.52 +BOND CRF CH1E 1284.0 1.516 ! Like CC--CC6 +BOND CRF CH2E 1284.0 1.516 ! Like CC--CC6 +BOND CRF CH3E 1284.0 1.516 ! Like CC--CC6 +BOND CRF OR 1780.2 1.428 ! Really usefull ? +BOND CRF ORF 1780.2 1.428 ! Assumed to be like CR--OR +BOND CRF ORV 1780.2 1.438 ! Assumed to be like CR--OR +BOND CRF OH1 2005.8 1.420 +BOND CRF OA 2005.8 1.44 +BOND CRF NH1 2631.111 1.45 +BOND CRF H 337.3 1.099 + +BOND CRV C 1342.404 1.52 +BOND CRV CH1E 1284.0 1.516 ! Like CC--CC6 +BOND CRV CH2E 1284.0 1.516 ! Like CC--CC6 +BOND CRV CH3E 1284.0 1.516 ! Like CC--CC6 +BOND CRV ORF 1780.2 1.438 +BOND CRV OH1 2005.8 1.420 +BOND CRV OA 2005.8 1.44 +BOND CRV NH1 2631.111 1.45 +BOND CRV H 337.3 1.099 + +! The following parameters have been retrieved from parallhdg5.3.pro. +! As the atom involved are exocyclic, such an assumption is possible. +BOND C CH1E 1000.0 1.525 +BOND C CH2E 1000.0 1.516 +BOND C CH3E 1000.0 1.507 +BOND C OH1 1000.0 1.340 +BOND C OC 1000.0 1.249 +BOND C O 1000.0 1.231 +BOND C NH1 1000.0 1.329 +BOND CH1E CH1E 1000.0 1.540 +BOND CH1E CH2E 1000.0 1.530 +BOND CH1E CH3E 1000.0 1.521 +BOND CH1E OH1 1000.0 1.433 +BOND CH1E NH1 1000.0 1.458 +BOND CH1E H 1000.0 1.080 +BOND CH2E CH3E 1000.0 1.513 +BOND CH2E OH1 1000.0 1.417 +BOND CH2E OA 2005.8 1.44 ! Like CC6--OA +BOND CH2E NH1 1000.0 1.460 +BOND CH2E H 1000.0 1.080 +BOND CH3E H 1000.0 1.080 +BOND OH1 H 1000.0 0.960 +BOND NH1 H 1000.0 0.980 + +! The following parameters have been retrieved from ion.param +BOND OUF SUF 1480.0 1.475 ! Sulphate group (SO4) +BOND OH1 SUF 1480.0 1.475 ! Like OUF--SUF +BOND OUF H 1000.0 0.960 ! Like OH1--H +BOND NH1 SUF 1480.0 1.62 ! Distance taken from Tetrasulfur tetranitride (N4S4) + +!***************************************************! +!* *! +!* ANGLES *! +!* *! +!***************************************************! +ANGLe CR CR CR 380.3 110.40 +ANGLe CR CR CRF 380.3 110.40 +ANGLe CR CR C 700.0 108.72 ! Like C--CC[EA]--CC +ANGLe CR CR CH1E 380.3 112.50 ! Like CC--CC--CC6 +ANGLe CR CR CH2E 380.3 112.50 +ANGLe CR CR CH3E 380.3 112.50 +ANGLe CR CR OR 809.5 110.00 +ANGLe CR CR ORF 809.5 110.00 +ANGLe CR CR OH1 756.8 109.70 +ANGLe CR CR OA 809.5 109.70 +ANGLe CR CR NH1 650.0 110.0 +ANGLe CR CR H 43.04 108.72 +ANGLe CR CRF CR 380.3 110.40 ! Usefull ? +ANGLe CR CRF CRF 380.3 110.40 ! Usefull ? +ANGLe CR CRF CH1E 380.3 112.50 ! Like CC--CC--CC6 +ANGLe CR CRF CH2E 380.3 112.50 +ANGLe CR CRF CH3E 380.3 112.50 +ANGLe CR CRF OR 809.5 110.00 ! Usefull ? +ANGLe CR CRF OH1 756.8 109.70 ! Usefull ? +ANGLe CR CRF H 43.04 108.72 ! Usefull ? +ANGLe CR C OC 500.00 118.0611 ! Like CH2E--C--OC in paralhdg5.3.pro +ANGLe CR C OH1 500.00 118.0611 ! Like CH2E--C--OC in paralhdg5.3.pro +ANGLe CR C NH1 500.00 116.1998 ! Like CH1E--C--NH1 in paralhdg5.3.pro +ANGLe CR CH1E CH1E 500.00 110.3824 ! Estimated from CH1E--CH1E--CH2E in paralhdg5.3.pro +ANGLe CR CH1E OH1 756.8 111.20 ! Like CC--CC6--OH1 +ANGLe CR CH1E NH1 500.00 110.4763 ! ! Like CH2E--CH1E--NH1 in paralhdg5.3.pro +ANGLe CR CH1E H 43.04 108.72 ! Like CC--CC6--HA +ANGLe CR CH2E CH2E 500.00 110.3824 ! Like CH1E--CH1E--CH2E in paralhdg5.3.pro +ANGLe CR CH2E NH1 500.00 111.9978 ! Like CH2E--CH2E--NH1 in paralhdg5.3.pro +ANGLe CR CH2E OH1 756.8 111.20 ! Like CC--CC6--OH1 +ANGLe CR CH2E OA 809.5 109.70 +ANGLe CR CH2E H 43.04 108.72 ! Like CC--CC6--HA +ANGLe CR CH3E H 43.04 108.72 ! Like CC--CC6--HA +ANGLe CR OR CR 906.9 112.00 +ANGLe CR OR CRF 906.9 112.00 ! Usefull ? +ANGLe CR OH1 CH1E 906.9 112.00 ! Usefull ? +ANGLe CR ORF CR 906.9 112.00 +ANGLe CR ORV CR 906.9 112.00 +ANGLe CR OH1 H 53.62 109.35 +ANGLe CR OH1 SUF 500.00 120.00 ! Like CY2--OUF--SUF from protein-allhdg5-4.param +ANGLe CR OA CR 453.45 117.0 ! Like CC--OA--CCE +ANGLe CR OA CRF 453.45 117.0 ! Like CC--OA--CCE +ANGLe CR OA CRV 453.45 117.0 ! Like CC--OA--CCE +ANGLe CR OA CH2E 453.45 117.0 ! To complete with CH1E and CH3E +ANGLe CR NH1 C 775.0 121.6541 ! Estimated from CC--NH1--C +ANGLe CR NH1 H 35.0 119.2489 ! Estimated from CC--NH1--H +ANGLe CR NH1 SUF 500.00 120.00 ! Like CY2--OUF--SUF from protein-allhdg5-4.param +ANGLe CRF CR CH2E 380.3 112.50 +ANGLe CRF CR OR 809.5 110.00 +ANGLe CRF CR ORF 809.5 110.00 +ANGLe CRF CR ORV 809.5 110.00 +ANGLe CRF CR OH1 756.8 109.70 +ANGLe CRF CR H 43.04 108.72 +ANGLe CRF CRF CRF 380.3 110.40 +ANGLe CRF CRF CRV 380.3 110.40 +ANGLe CRF CRF CH1E 380.3 112.50 ! To complete with CH3E +ANGLe CRF CRF CH2E 380.3 112.50 +ANGLe CRF CRF C 380.3 112.50 +ANGLe CRF CRF ORF 809.5 110.00 +ANGLe CRF CRF ORV 809.5 110.00 +ANGLe CRF CRF OH1 756.8 109.70 +ANGLe CRF CRF OA 809.5 109.70 +ANGLe CRF CRF NH1 650.0 110.0 +ANGLe CRF CRF H 43.04 108.72 +ANGLe CRF CRV CRF 380.3 110.40 +ANGLe CRF CRV CH2E 380.3 112.50 ! To complete with CH1E and CH2E +ANGLe CRF CRV C 380.3 112.50 +ANGLe CRF CRV ORF 809.5 110.00 +ANGLe CRF CRV OH1 756.8 109.70 +ANGLe CRF CRV OA 809.5 109.70 +ANGLe CRF CRV NH1 650.0 110.0 +ANGLe CRF CRV H 43.04 108.72 +ANGLe CRF CH1E CH2E 500.00 110.3824 ! Estimated from CH1E--CH1E--CH2E in paralhdg5.3.pro +ANGLe CRF CH1E OH1 756.8 111.20 +ANGLe CRF CH1E NH1 756.8 111.4875 ! Like CH1E--CH1E--NH1 in paralhdg5.3.pro +ANGLe CRF CH1E H 43.04 108.72 +ANGLe CRF CH2E OH1 756.8 111.20 +ANGLe CRF CH2E OA 809.5 109.70 +ANGLe CRF CH2E H 43.04 108.72 +ANGLe CRF ORF CRF 906.9 112.00 +ANGLe CRF ORF CRV 906.9 112.00 +ANGLe CRF ORV CRF 906.9 112.00 +ANGLe CRF OH1 H 53.62 109.35 +ANGLe CRF OA CRF 453.45 117.0 ! Like CC--OA--CCE +ANGLe CRF OA CRV 453.45 117.0 ! Like CC--OA--CCE +ANGLe CRF OA CH2E 453.45 117.0 ! To complete with CH1E and CH3E +ANGLe CRF NH1 C 775.0 121.6541 +ANGLe CRF NH1 H 35.0 119.2489 +ANGLe CRF C OC 500.00 118.0611 ! Like CH2E--C--OC in paralhdg5.3.pro +ANGLe CRF C OH1 500.00 118.0611 ! Like CH2E--C--OC in paralhdg5.3.pro +ANGLe CRF C NH1 500.00 116.1998 ! Like CH1E--C--NH1 in paralhdg5.3.pro +ANGLe CRV CRF CH2E 380.3 112.50 ! To complete with CH1E and CH3E +ANGLe CRV CRF C 380.3 112.50 +ANGLe CRV CRF ORF 809.5 110.00 +ANGLe CRV CRF OH1 756.8 109.70 +ANGLe CRV CRF OA 809.5 109.70 +ANGLe CRV CRF NH1 650.0 110.0 +ANGLe CRV CRF H 43.04 108.72 +ANGLe CRV C OC 500.00 118.0611 ! Like CH2E--C--OC in paralhdg5.3.pro +ANGLe CRV C OH1 500.00 118.0611 ! Like CH2E--C--OC in paralhdg5.3.pro +ANGLe CRV C NH1 500.00 116.1998 ! Like CH1E--C--NH1 in paralhdg5.3.pro +ANGLe CRV CH2E OH1 756.8 111.20 +ANGLe CRV CH2E OA 809.5 109.70 +ANGLe CRV CH2E H 43.04 108.72 +ANGLe CRV OH1 H 53.62 109.35 +ANGLe CRV OA CH2E 453.45 117.0 ! To complete with CH1E and CH3E +ANGLe CRV NH1 C 775.0 121.6541 +ANGLe CRV NH1 H 35.0 119.2489 +ANGLe C CR OR 850.0 107.24 +angle C CR OH1 700.0 109.5 ! A complete guess for SIA O2 +angle C CR OA 700.0 109.5 ! A complete guess for SIA O2 +ANGLe C CR H 43.04 108.72 ! Like CC6--CC--HA +ANGLe C CRF ORF 850.0 107.24 +ANGLe C CRV ORF 850.0 107.24 +ANGLe C CRF ORV 850.0 107.24 +ANGLe C CH3E H 500.0 109.4726 ! Estimated from CH1E -- CH3E -- HA +ANGLe C NH1 CH1E 500.00 121.6541 ! From parallhdg5.3.pro +ANGLe C NH1 CH2E 500.00 124.1226 ! From parallhdg5.3.pro +ANGLe C OH1 H 500.0 109.4984 ! Estimated from CY2--OH1--H in parallhdg5.3.pro +ANGLe C NH1 H 500.0 119.2489 +ANGLe CH1E CR OR 809.5 107.20 ! Like CC6--CC--OE +ANGLe CH1E CR H 43.04 108.72 ! Like CC6--CC--HA +ANGLe CH1E CRF H 43.04 108.72 ! Like CC6--CC--HA +ANGLe CH1E CRF OR 809.5 107.20 ! Like CC6--CC--OE +ANGLe CH1E CRF ORF 809.5 107.20 ! Like CC6--CC--OE +ANGLe CH1E CH1E CH2E 500.00 110.3824 ! From parallhdg5.3.pro +ANGLe CH1E CH1E OH1 500.00 109.600 ! From parallhdg5.3.pro +ANGLe CH1E CH1E H 500.00 108.2775 ! From parallhdg5.3.pro +ANGLe CH1E CH2E OH1 500.00 111.0593 ! From parallhdg5.3.pro +ANGLe CH1E CH2E NH1 500.00 111.0593 ! Like CH1E--CH2E--OH1 +ANGLe CH1E CH2E H 500.00 109.2833 ! From parallhdg5.3.pro +ANGLe CH1E NH1 H 500.00 119.2367 ! From parallhdg5.3.pro +ANGLe CH1E OH1 H 500.00 109.5 ! From parallhdg5.3.pro +ANGLe CH2E CR OR 809.5 107.20 +ANGLe CH2E CR ORF 809.5 107.20 +ANGLe CH2E CR ORV 809.5 107.20 +ANGLe CH2E CRF OR 809.5 107.20 +ANGLe CH2E CR OH1 500.00 109.300 ! Like CH2E--CH1E--OH1 in parallhdg5.3.pro +ANGLe CH2E CR H 43.04 108.72 +ANGLe CH2E CRF ORF 809.5 107.20 +ANGLe CH2E CRF ORV 809.5 107.20 +ANGLe CH2E CRV ORF 809.5 107.20 +ANGLe CH2E CRV OH1 500.00 109.600 ! Like CH1E--CH1E--OH1 From parallhdg5.3.pro +ANGLe CH2E CRF H 43.04 108.72 +ANGLe CH2E CRV H 43.04 108.72 +ANGLe CH2E CH1E OH1 500.00 109.300 ! From parallhdg5.3.pro +ANGLe CH2E CH1E H 500.00 109.2487 ! From parallhdg5.3.pro +ANGLe CH2E NH1 H 500.00 118.0987 ! From parallhdg5.3.pro +ANGLe CH2E OH1 H 500.00 109.4969 ! From parallhdg5.3.pro +ANGLe CH2E OH1 SUF 500.00 120.00 ! Like CY2--OUF--SUF from protein-allhdg5-4.param +ANGLe CH3E C NH1 500.0 116.1998 ! Estimated from CH1E--C--NH1 in parallhdg5.3.pro +ANGLe CH3E C O 500.0 120.8258 ! Estimated from CH1E--C--O in parallhdg5.3.pro +ANGLe OR CR H 45.16 107.24 +ANGLe OR CR OH1 925.6 108.0 +ANGLe OR CR OA 925.6 108.0 +ANGLe OR CR NH1 925.6 108.0 +ANGLe OR CRF OH1 925.6 108.0 +ANGLe OR CRF H 45.16 107.24 +ANGLe ORF CR OH1 925.6 108.0 +ANGLe ORF CR H 45.16 107.24 +ANGLe ORF CRF OH1 925.6 108.0 +ANGLe ORF CRF OA 925.6 108.0 +ANGLe ORF CRF H 45.16 107.24 +ANGLe ORF CRV OH1 925.6 108.0 +ANGLe ORF CRV NH1 925.6 108.0 +ANGLe ORF CRV OA 925.6 108.0 +ANGLe ORF CRV H 45.16 107.24 +ANGLe ORV CRF OH1 925.6 108.0 +ANGLe ORV CRF OA 925.6 108.0 +ANGLe ORV CRF H 45.16 107.24 +ANGLe OH1 CR H 45.89 109.89 +ANGLe OH1 CRF H 45.89 109.89 +ANGLe OH1 CRV H 45.89 109.89 +ANGLe OH1 CH1E H 500.00 108.6930 ! From parallhdg5.3.pro +ANGLe OH1 CH2E H 45.89 109.89 ! To complete with CH3E +ANGLe OH1 C OC 500.00 123.3548 ! Like OC--C--OC in paralhdg5.3.pro +ANGLe OH1 SUF OUF 337.40 109.400 ! Like OUF--SUF--OUF +ANGLe OA CR H 45.89 109.89 +ANGLe OA CRF H 45.89 109.89 +ANGLe OA CRV H 45.89 109.89 +ANGLe OA CH2E H 45.89 109.89 ! To complete with CH1E and CH3E +ANGLe OC C OC 500.00 123.3548 ! From paralhdg5.3.pro +ANGLe O C NH1 500.0 122.9907 +ANGLe OUF SUF OUF 337.40 109.400 ! From ion.param +ANGLe OUF SUF NH1 500.00 106.34 ! Based on the average of http://xray.bmc.uu.se/hicup/SGN/sgn_xplor_par.txt +ANGLe NH1 CR H 45.0 109.5 +ANGLe NH1 CRF H 45.0 109.5 +ANGLe NH1 CRV H 45.0 109.5 +ANGLe NH1 CH1E H 500.00 108.0508 ! Like HA--CH1E--NH1 in paralhdg5.3.pro +ANGLe NH1 CH2E H 500.0 108.9030 ! Like HA--CH2E--NH1 in paralhdg5.3.pro +ANGLe H CR H 33.58 107.85 +ANGLe H CRF H 33.58 107.85 +ANGLe H CRV H 33.58 107.85 +ANGLe H CH2E H 500.00 109.4074 ! From paralhdg5.3.pro +ANGLe H CH3E H 500.00 109.4703 ! From paralhdg5.3.pro + +!***************************************************! +!* *! +!* DIHEDRAL ANGLES *! +!* *! +!***************************************************! +DIHEdral X CR CR X 3.0630 2 0.0 ! Expected angle = 180 +DIHEdral X CR CH2E X 3.0630 3 0.0 ! To complete with CH1E and CH3E +DIHEdral X CR OR X 2.7834 3 0.0 +DIHEdral X CR OH1 X 1.3293 3 0.0 +DIHEdral X CR NH1 X 1.3293 3 0.0 ! For 2-N-Acetyl-beta-d-glucose +DIHEdral X CH2E OH1 X 1.3293 3 0.0 +DIHEdral X NH1 C X 5.0 1 0.0 ! Peptide plane and anti + + +!***************************************************! +!* *! +!* IMPROPER ANGLES *! +!* *! +!***************************************************! +! Maintenance of the ring +IMPRoper CR X X CR 300.0 0 60.0 +IMPRoper CR X X OR 300.0 0 60.0 +IMPRoper CRF X X CRF 300.0 0 0.0 +IMPRoper CRF X X CRV 300.0 0 30.0 +IMPRoper CRF X X ORF 300.0 0 0.0 +IMPRoper CRV X X CRF 300.0 0 30.0 +IMPRoper CRV X X ORF 300.0 0 30.0 + +! Chirality of carbons around the ring +IMPRoper C X X OH1 300.0 0 -66.570 ! Carboxylic group instead of H (i.e. NAA) +IMPRoper C X X OA 300.0 0 -66.570 +IMPRoper C X X H 300.0 0 -66.570 ! Carboxylic group instead of H (i.e. NAA) +IMPRoper CH2E X X OH1 300.0 0 -66.570 ! For ketons in pyranose form +IMPRoper H X X OH1 300.0 0 -66.570 +IMPRoper H X X OR 300.0 0 -66.570 +IMPRoper H X X ORF 300.0 0 -66.570 +IMPRoper H X X CH2E 300.0 0 -66.570 +IMPRoper H X X CH1E 300.0 0 -66.570 +IMPRoper H X X NH1 300.0 0 -66.570 +IMPRoper H X X H 300.0 0 -66.570 + +! Glycosidic linkage +IMPRoper H X X OA 300.0 0 -66.570 +IMPRoper OH1 X X OA 300.0 0 -66.570 + +! Carboxylic group +IMPRoper C X X OC 300.0 0 0.00 +IMPRoper C X X O 300.0 0 0.00 + +! N-acetylated tail +IMPRoper NH1 X X C 300.0 0 0.00 ! N planar (With C=O) +IMPRoper NH1 X X SUF 300.0 0 0.00 ! N planar (With SO3) +IMPRoper O C NH1 H 300.0 0 180.00 ! N-H and C=O trans in N-Acetyl group + +! Phi and Psi angles +!IMPRoper H CR OA CR 300.00 0 180.000 ! Phi angle +!IMPRoper CR OA CR H 300.00 0 0.000 ! Psi angle +!IMPRoper H CRF OA CRF 300.00 0 180.000 ! Phi angle +!IMPRoper CRF OA CRF H 300.00 0 0.000 ! Psi angle + +IMPROPER H CC NH1 H 300.00 0 180.000 + +SET + ECHO true + MESSage true +END diff --git a/src/haddock/cns/toppar/glycans-uu.top b/src/haddock/cns/toppar/glycans-uu.top new file mode 100644 index 000000000..3973f6c40 --- /dev/null +++ b/src/haddock/cns/toppar/glycans-uu.top @@ -0,0 +1,5719 @@ +SET + ECHO false + MESSage false +END + +AUTOGENERATE ANGLES=TRUE END +{*===========================*} + +!***************************************************! +!* *! +!* Masses of atom types used in this topology file *! +!* *! +!***************************************************! + +! Atoms specific to pyranose form +MASS CR 12.01100 ! Carbon of the ring +MASS OR 15.99940 ! Oxygen of the ring + +! Atoms specific to furanose form, flat atoms +MASS CRF 12.01100 ! Carbon of the ring, flat +MASS ORF 15.99940 ! Oxygen of the ring, flat +MASS CRV 12.01100 ! Carbon of the ring, envelope +MASS ORV 15.99940 ! Oxygen of the ring, envelope + +! All other atoms +MASS C 12.01100 ! Carbon of a carbonyl group +MASS CH1E 12.01100 ! Carbon out of the ring, linked to 1 H +MASS CH2E 12.01100 ! Carbon out of the ring, linked to 2 H +MASS CH3E 12.01100 ! Carbon out of the ring, linked to 3 H +MASS O 15.99940 ! Oxygen in C=O (keton) +MASS OH1 15.99940 ! Oxygen linked to 1 H +MASS OA 15.99940 ! Oxygen in glycosidic bond +MASS OC 15.99940 ! Oxygen in COOH +MASS OUF 15.9994 ! Sulphate anion oxygen +MASS OT 15.99940 ! TIPS3P water oxygen +MASS NH1 14.00700 ! Nitrogen, linked to 1 H +MASS SUF 32.0600 ! Sulphate anion sulphur +MASS H 1.00800 ! Hydrogen +MASS HT 1.00800 ! TIPS3P water hydrogen + + + +!***************************************! +!* *! +!* P Y R A N O S E S *! +!* *! +!***************************************! + +RESIdue GCP ! D-Glucopyranose + GROUP + ATOM C1 TYPE=CR CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CR CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CR CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CR CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=OH1 CHARge=-0.650 END + ATOM HO4 TYPE=H CHARge= 0.400 END + ATOM C5 TYPE=CR CHARge= 0.100 END + ATOM H5 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OR CHARge=-0.400 END + ATOM C6 TYPE=CH2E CHARge= 0.050 END + ATOM H61 TYPE=H CHARge= 0.100 END + ATOM H62 TYPE=H CHARge= 0.100 END + ATOM O6 TYPE=OH1 CHARge=-0.650 END + ATOM HO6 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O5 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND O4 HO4 + BOND C4 C5 + BOND C5 H5 + BOND C5 C6 + BOND C6 H61 + BOND C6 H62 + BOND C6 O6 + BOND O6 HO6 + BOND C5 O5 + + ! Improper angles for maintenance of the ring + IMPRoper C1 C3 C2 C4 + IMPRoper C2 C3 C4 C5 + IMPRoper C3 C5 C4 O5 + IMPRoper C4 C5 O5 C1 + IMPRoper C5 C1 O5 C2 + IMPRoper O5 C1 C2 C3 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O5 O1 + IMPRoper H2 C1 C3 O2 + IMPRoper H3 C4 C2 O3 + IMPRoper H4 C3 C5 O4 + IMPRoper H5 O5 C4 C6 + IMPRoper H61 H62 C5 O6 +END + +RESIdue GCF ! D-Glucofuranose + GROUP + ATOM C1 TYPE=CRV CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CRF CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CRF CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CRF CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=ORF CHARge=-0.650 END + ATOM C5 TYPE=CH1E CHARge= 0.150 END + ATOM H5 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OH1 CHARge=-0.650 END + ATOM HO5 TYPE=H CHARge= 0.400 END + ATOM C6 TYPE=CH2E CHARge= 0.050 END + ATOM H61 TYPE=H CHARge= 0.100 END + ATOM H62 TYPE=H CHARge= 0.100 END + ATOM O6 TYPE=OH1 CHARge=-0.650 END + ATOM HO6 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O4 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND C4 C5 + BOND C5 H5 + BOND C5 O5 + BOND O5 HO5 + BOND C5 C6 + BOND C6 H61 + BOND C6 H62 + BOND C6 O6 + BOND O6 HO6 + + ! Improper angles for maintenance of the ring + IMPROPER C1 C2 C3 C4 + IMPROPER C2 C3 C4 O4 + IMPROPER C3 O4 C4 C1 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O5 O1 + IMPRoper H2 C1 C3 O2 + IMPRoper H3 C4 C2 O3 + IMPRoper H4 C3 C5 O4 + IMPRoper H5 O5 C4 C6 + IMPRoper H61 H62 C5 O6 +END + +RESIdue GTP ! D-Galactopyranose + GROUP + ATOM C1 TYPE=CR CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CR CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CR CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CR CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=OH1 CHARge=-0.650 END + ATOM HO4 TYPE=H CHARge= 0.400 END + ATOM C5 TYPE=CR CHARge= 0.100 END + ATOM H5 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OR CHARge=-0.400 END + ATOM C6 TYPE=CH2E CHARge= 0.050 END + ATOM H61 TYPE=H CHARge= 0.100 END + ATOM H62 TYPE=H CHARge= 0.100 END + ATOM O6 TYPE=OH1 CHARge=-0.650 END + ATOM HO6 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O5 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND O4 HO4 + BOND C4 C5 + BOND C5 H5 + BOND C5 C6 + BOND C6 H61 + BOND C6 H62 + BOND C6 O6 + BOND O6 HO6 + BOND C5 O5 + + ! Improper angles for maintenance of the ring + IMPRoper C1 C3 C2 C4 + IMPRoper C2 C3 C4 C5 + IMPRoper C3 C5 C4 O5 + IMPRoper C4 C5 O5 C1 + IMPRoper C5 C1 O5 C2 + IMPRoper O5 C1 C2 C3 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O5 O1 + IMPRoper H2 C1 C3 O2 + IMPRoper H3 C4 C2 O3 + IMPRoper H4 C5 C3 O4 + IMPRoper H5 O5 C4 C6 + IMPRoper H61 H62 C5 O6 +END + +RESIdue GTF ! D-Galactofuranose + GROUP + ATOM C1 TYPE=CRV CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CRF CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CRF CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CRF CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=ORF CHARge=-0.650 END + ATOM C5 TYPE=CH1E CHARge= 0.150 END + ATOM H5 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OH1 CHARge=-0.650 END + ATOM HO5 TYPE=H CHARge= 0.400 END + ATOM C6 TYPE=CH2E CHARge= 0.050 END + ATOM H61 TYPE=H CHARge= 0.100 END + ATOM H62 TYPE=H CHARge= 0.100 END + ATOM O6 TYPE=OH1 CHARge=-0.650 END + ATOM HO6 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O4 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND C4 C5 + BOND C5 H5 + BOND C5 O5 + BOND O5 HO5 + BOND C5 C6 + BOND C6 H61 + BOND C6 H62 + BOND C6 O6 + BOND O6 HO6 + + ! Improper angles for maintenance of the ring + IMPROPER C1 C2 C3 C4 + IMPROPER C2 C3 C4 O4 + IMPROPER C3 O4 C4 C1 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O5 O1 + IMPRoper H2 C1 C3 O2 + IMPRoper H3 C4 C2 O3 + IMPRoper H4 C5 C3 O4 + IMPRoper H5 O5 C4 C6 + IMPRoper H61 H62 C5 O6 +END + +RESIdue MNP ! D-Mannopyranose + GROUP + ATOM C1 TYPE=CR CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CR CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CR CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CR CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=OH1 CHARge=-0.650 END + ATOM HO4 TYPE=H CHARge= 0.400 END + ATOM C5 TYPE=CR CHARge= 0.100 END + ATOM H5 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OR CHARge=-0.400 END + ATOM C6 TYPE=CH2E CHARge= 0.050 END + ATOM H61 TYPE=H CHARge= 0.100 END + ATOM H62 TYPE=H CHARge= 0.100 END + ATOM O6 TYPE=OH1 CHARge=-0.650 END + ATOM HO6 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O5 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND O4 HO4 + BOND C4 C5 + BOND C5 H5 + BOND C5 C6 + BOND C6 H61 + BOND C6 H62 + BOND C6 O6 + BOND O6 HO6 + BOND C5 O5 + + ! Improper angles for maintenance of the ring + IMPRoper C1 C3 C2 C4 + IMPRoper C2 C3 C4 C5 + IMPRoper C3 C5 C4 O5 + IMPRoper C4 C5 O5 C1 + IMPRoper C5 C1 O5 C2 + IMPRoper O5 C1 C2 C3 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O5 O1 + IMPRoper H2 C3 C1 O2 + IMPRoper H3 C4 C2 O3 + IMPRoper H4 C3 C5 O4 + IMPRoper H5 O5 C4 C6 + IMPRoper H61 H62 C5 O6 +END + +RESIdue MNF ! D-Manonofuranose + GROUP + ATOM C1 TYPE=CRV CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CRF CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CRF CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CRF CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=ORF CHARge=-0.650 END + ATOM C5 TYPE=CH1E CHARge= 0.150 END + ATOM H5 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OH1 CHARge=-0.650 END + ATOM HO5 TYPE=H CHARge= 0.400 END + ATOM C6 TYPE=CH2E CHARge= 0.050 END + ATOM H61 TYPE=H CHARge= 0.100 END + ATOM H62 TYPE=H CHARge= 0.100 END + ATOM O6 TYPE=OH1 CHARge=-0.650 END + ATOM HO6 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O4 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND C4 C5 + BOND C5 H5 + BOND C5 O5 + BOND O5 HO5 + BOND C5 C6 + BOND C6 H61 + BOND C6 H62 + BOND C6 O6 + BOND O6 HO6 + + ! Improper angles for maintenance of the ring + IMPROPER C1 C2 C3 C4 + IMPROPER C2 C3 C4 O4 + IMPROPER C3 O4 C4 C1 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O5 O1 + IMPRoper H2 C3 C1 O2 + IMPRoper H3 C4 C2 O3 + IMPRoper H4 C3 C5 O4 + IMPRoper H5 O5 C4 C6 + IMPRoper H61 H62 C5 O6 +END + +RESIdue ALP ! D-Allopyranose + GROUP + ATOM C1 TYPE=CR CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CR CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CR CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CR CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=OH1 CHARge=-0.650 END + ATOM HO4 TYPE=H CHARge= 0.400 END + ATOM C5 TYPE=CR CHARge= 0.100 END + ATOM H5 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OR CHARge=-0.400 END + ATOM C6 TYPE=CH2E CHARge= 0.050 END + ATOM H61 TYPE=H CHARge= 0.100 END + ATOM H62 TYPE=H CHARge= 0.100 END + ATOM O6 TYPE=OH1 CHARge=-0.650 END + ATOM HO6 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O5 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND O4 HO4 + BOND C4 C5 + BOND C5 H5 + BOND C5 C6 + BOND C6 H61 + BOND C6 H62 + BOND C6 O6 + BOND O6 HO6 + BOND C5 O5 + + ! Improper angles for maintenance of the ring + IMPRoper C1 C3 C2 C4 + IMPRoper C2 C3 C4 C5 + IMPRoper C3 C5 C4 O5 + IMPRoper C4 C5 O5 C1 + IMPRoper C5 C1 O5 C2 + IMPRoper O5 C1 C2 C3 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O5 O1 + IMPRoper H2 C1 C3 O2 + IMPRoper H3 C2 C4 O3 + IMPRoper H4 C3 C5 O4 + IMPRoper H5 O5 C4 C6 + IMPRoper H61 H62 C5 O6 +END + +RESIdue ALF ! D-Allofuranose + GROUP + ATOM C1 TYPE=CRV CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CRF CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CRF CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CRF CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=ORF CHARge=-0.650 END + ATOM C5 TYPE=CH1E CHARge= 0.150 END + ATOM H5 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OH1 CHARge=-0.650 END + ATOM HO5 TYPE=H CHARge= 0.400 END + ATOM C6 TYPE=CH2E CHARge= 0.050 END + ATOM H61 TYPE=H CHARge= 0.100 END + ATOM H62 TYPE=H CHARge= 0.100 END + ATOM O6 TYPE=OH1 CHARge=-0.650 END + ATOM HO6 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O4 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND C4 C5 + BOND C5 H5 + BOND C5 O5 + BOND O5 HO5 + BOND C5 C6 + BOND C6 H61 + BOND C6 H62 + BOND C6 O6 + BOND O6 HO6 + + ! Improper angles for maintenance of the ring + IMPROPER C1 C2 C3 C4 + IMPROPER C2 C3 C4 O4 + IMPROPER C3 O4 C4 C1 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O5 O1 + IMPRoper H2 C1 C3 O2 + IMPRoper H3 C2 C4 O3 + IMPRoper H4 C3 C5 O4 + IMPRoper H5 O5 C4 C6 + IMPRoper H61 H62 C5 O6 +END + +RESIdue ARP ! D-Altropyranose + GROUP + ATOM C1 TYPE=CR CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CR CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CR CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CR CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=OH1 CHARge=-0.650 END + ATOM HO4 TYPE=H CHARge= 0.400 END + ATOM C5 TYPE=CR CHARge= 0.100 END + ATOM H5 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OR CHARge=-0.400 END + ATOM C6 TYPE=CH2E CHARge= 0.050 END + ATOM H61 TYPE=H CHARge= 0.100 END + ATOM H62 TYPE=H CHARge= 0.100 END + ATOM O6 TYPE=OH1 CHARge=-0.650 END + ATOM HO6 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O5 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND O4 HO4 + BOND C4 C5 + BOND C5 H5 + BOND C5 C6 + BOND C6 H61 + BOND C6 H62 + BOND C6 O6 + BOND O6 HO6 + BOND C5 O5 + + ! Improper angles for maintenance of the ring + IMPRoper C1 C3 C2 C4 + IMPRoper C2 C3 C4 C5 + IMPRoper C3 C5 C4 O5 + IMPRoper C4 C5 O5 C1 + IMPRoper C5 C1 O5 C2 + IMPRoper O5 C1 C2 C3 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O5 O1 + IMPRoper H2 C3 C1 O2 + IMPRoper H3 C2 C4 O3 + IMPRoper H4 C3 C5 O4 + IMPRoper H5 O5 C4 C6 + IMPRoper H61 H62 C5 O6 +END + +RESIdue ARF ! D-Altrofuranose + GROUP + ATOM C1 TYPE=CRV CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CRF CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CRF CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CRF CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=ORF CHARge=-0.650 END + ATOM C5 TYPE=CH1E CHARge= 0.150 END + ATOM H5 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OH1 CHARge=-0.650 END + ATOM HO5 TYPE=H CHARge= 0.400 END + ATOM C6 TYPE=CH2E CHARge= 0.050 END + ATOM H61 TYPE=H CHARge= 0.100 END + ATOM H62 TYPE=H CHARge= 0.100 END + ATOM O6 TYPE=OH1 CHARge=-0.650 END + ATOM HO6 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O4 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND C4 C5 + BOND C5 H5 + BOND C5 O5 + BOND O5 HO5 + BOND C5 C6 + BOND C6 H61 + BOND C6 H62 + BOND C6 O6 + BOND O6 HO6 + + ! Improper angles for maintenance of the ring + IMPROPER C1 C2 C3 C4 + IMPROPER C2 C3 C4 O4 + IMPROPER C3 O4 C4 C1 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O5 O1 + IMPRoper H2 C3 C1 O2 + IMPRoper H3 C2 C4 O3 + IMPRoper H4 C3 C5 O4 + IMPRoper H5 O5 C4 C6 + IMPRoper H61 H62 C5 O6 +END + +RESIdue GLP ! D-Gulopyranose + GROUP + ATOM C1 TYPE=CR CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CR CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CR CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CR CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=OH1 CHARge=-0.650 END + ATOM HO4 TYPE=H CHARge= 0.400 END + ATOM C5 TYPE=CR CHARge= 0.100 END + ATOM H5 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OR CHARge=-0.400 END + ATOM C6 TYPE=CH2E CHARge= 0.050 END + ATOM H61 TYPE=H CHARge= 0.100 END + ATOM H62 TYPE=H CHARge= 0.100 END + ATOM O6 TYPE=OH1 CHARge=-0.650 END + ATOM HO6 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O5 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND O4 HO4 + BOND C4 C5 + BOND C5 H5 + BOND C5 C6 + BOND C6 H61 + BOND C6 H62 + BOND C6 O6 + BOND O6 HO6 + BOND C5 O5 + + ! Improper angles for maintenance of the ring + IMPRoper C1 C3 C2 C4 + IMPRoper C2 C3 C4 C5 + IMPRoper C3 C5 C4 O5 + IMPRoper C4 C5 O5 C1 + IMPRoper C5 C1 O5 C2 + IMPRoper O5 C1 C2 C3 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O5 O1 + IMPRoper H2 C1 C3 O2 + IMPRoper H3 C2 C4 O3 + IMPRoper H4 C5 C3 O4 + IMPRoper H5 O5 C4 C6 + IMPRoper H61 H62 C5 O6 +END + +RESIdue GLF ! D-Gulofuranose + GROUP + ATOM C1 TYPE=CRV CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CRF CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CRF CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CRF CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=ORF CHARge=-0.650 END + ATOM C5 TYPE=CH1E CHARge= 0.150 END + ATOM H5 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OH1 CHARge=-0.650 END + ATOM HO5 TYPE=H CHARge= 0.400 END + ATOM C6 TYPE=CH2E CHARge= 0.050 END + ATOM H61 TYPE=H CHARge= 0.100 END + ATOM H62 TYPE=H CHARge= 0.100 END + ATOM O6 TYPE=OH1 CHARge=-0.650 END + ATOM HO6 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O4 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND C4 C5 + BOND C5 H5 + BOND C5 O5 + BOND O5 HO5 + BOND C5 C6 + BOND C6 H61 + BOND C6 H62 + BOND C6 O6 + BOND O6 HO6 + + ! Improper angles for maintenance of the ring + IMPROPER C1 C2 C3 C4 + IMPROPER C2 C3 C4 O4 + IMPROPER C3 O4 C4 C1 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O5 O1 + IMPRoper H2 C1 C3 O2 + IMPRoper H3 C2 C4 O3 + IMPRoper H4 C5 C3 O4 + IMPRoper H5 O5 C4 C6 + IMPRoper H61 H62 C5 O6 +END + +RESIdue IDP ! D-Idopyranose + GROUP + ATOM C1 TYPE=CR CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CR CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CR CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CR CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=OH1 CHARge=-0.650 END + ATOM HO4 TYPE=H CHARge= 0.400 END + ATOM C5 TYPE=CR CHARge= 0.100 END + ATOM H5 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OR CHARge=-0.400 END + ATOM C6 TYPE=CH2E CHARge= 0.050 END + ATOM H61 TYPE=H CHARge= 0.100 END + ATOM H62 TYPE=H CHARge= 0.100 END + ATOM O6 TYPE=OH1 CHARge=-0.650 END + ATOM HO6 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O5 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND O4 HO4 + BOND C4 C5 + BOND C5 H5 + BOND C5 C6 + BOND C6 H61 + BOND C6 H62 + BOND C6 O6 + BOND O6 HO6 + BOND C5 O5 + + ! Improper angles for maintenance of the ring + IMPRoper C1 C3 C2 C4 + IMPRoper C2 C3 C4 C5 + IMPRoper C3 C5 C4 O5 + IMPRoper C4 C5 O5 C1 + IMPRoper C5 C1 O5 C2 + IMPRoper O5 C1 C2 C3 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O5 O1 + IMPRoper H2 C3 C1 O2 + IMPRoper H3 C2 C4 O3 + IMPRoper H4 C5 C3 O4 + IMPRoper H5 O5 C4 C6 + IMPRoper H61 H62 C5 O6 +END + +RESIdue IDF ! D-Idofuranose + GROUP + ATOM C1 TYPE=CRV CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CRF CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CRF CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CRF CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=ORF CHARge=-0.650 END + ATOM C5 TYPE=CH1E CHARge= 0.150 END + ATOM H5 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OH1 CHARge=-0.650 END + ATOM HO5 TYPE=H CHARge= 0.400 END + ATOM C6 TYPE=CH2E CHARge= 0.050 END + ATOM H61 TYPE=H CHARge= 0.100 END + ATOM H62 TYPE=H CHARge= 0.100 END + ATOM O6 TYPE=OH1 CHARge=-0.650 END + ATOM HO6 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O4 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND C4 C5 + BOND C5 H5 + BOND C5 O5 + BOND O5 HO5 + BOND C5 C6 + BOND C6 H61 + BOND C6 H62 + BOND C6 O6 + BOND O6 HO6 + + ! Improper angles for maintenance of the ring + IMPROPER C1 C2 C3 C4 + IMPROPER C2 C3 C4 O4 + IMPROPER C3 O4 C4 C1 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O5 O1 + IMPRoper H2 C3 C1 O2 + IMPRoper H3 C2 C4 O3 + IMPRoper H4 C5 C3 O4 + IMPRoper H5 O5 C4 C6 + IMPRoper H61 H62 C5 O6 +END + +RESIdue TLP ! D-Talopyranose + GROUP + ATOM C1 TYPE=CR CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CR CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CR CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CR CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=OH1 CHARge=-0.650 END + ATOM HO4 TYPE=H CHARge= 0.400 END + ATOM C5 TYPE=CR CHARge= 0.100 END + ATOM H5 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OR CHARge=-0.400 END + ATOM C6 TYPE=CH2E CHARge= 0.050 END + ATOM H61 TYPE=H CHARge= 0.100 END + ATOM H62 TYPE=H CHARge= 0.100 END + ATOM O6 TYPE=OH1 CHARge=-0.650 END + ATOM HO6 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O5 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND O4 HO4 + BOND C4 C5 + BOND C5 H5 + BOND C5 C6 + BOND C6 H61 + BOND C6 H62 + BOND C6 O6 + BOND O6 HO6 + BOND C5 O5 + + ! Improper angles for maintenance of the ring + IMPRoper C1 C3 C2 C4 + IMPRoper C2 C3 C4 C5 + IMPRoper C3 C5 C4 O5 + IMPRoper C4 C5 O5 C1 + IMPRoper C5 C1 O5 C2 + IMPRoper O5 C1 C2 C3 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O5 O1 + IMPRoper H2 C3 C1 O2 + IMPRoper H3 C4 C2 O3 + IMPRoper O4 C3 C5 H4 + IMPRoper H5 O5 C4 C6 + IMPRoper H61 H62 C5 O6 +END + +RESIdue TLF ! D-Talofuranose + GROUP + ATOM C1 TYPE=CRV CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CRF CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CRF CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CRF CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=ORF CHARge=-0.650 END + ATOM C5 TYPE=CH1E CHARge= 0.150 END + ATOM H5 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OH1 CHARge=-0.650 END + ATOM HO5 TYPE=H CHARge= 0.400 END + ATOM C6 TYPE=CH2E CHARge= 0.050 END + ATOM H61 TYPE=H CHARge= 0.100 END + ATOM H62 TYPE=H CHARge= 0.100 END + ATOM O6 TYPE=OH1 CHARge=-0.650 END + ATOM HO6 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O4 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND C4 C5 + BOND C5 H5 + BOND C5 O5 + BOND O5 HO5 + BOND C5 C6 + BOND C6 H61 + BOND C6 H62 + BOND C6 O6 + BOND O6 HO6 + + ! Improper angles for maintenance of the ring + IMPROPER C1 C2 C3 C4 + IMPROPER C2 C3 C4 O4 + IMPROPER C3 O4 C4 C1 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O5 O1 + IMPRoper H2 C3 C1 O2 + IMPRoper H3 C4 C2 O3 + IMPRoper H4 C5 C3 O4 + IMPRoper H5 O5 C4 C6 + IMPRoper H61 H62 C5 O6 +END + +RESIdue PCP ! D-Psicopyranose + GROUP + ATOM C11 TYPE=CH2E CHARge= 0.050 END + ATOM H111 TYPE=H CHARge= 0.100 END + ATOM H112 TYPE=H CHARge= 0.100 END + ATOM O11 TYPE=OH1 CHARge=-0.650 END + ATOM HO11 TYPE=H CHARge= 0.400 END + ATOM C1 TYPE=CR CHARge= 0.350 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CR CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CR CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CR CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=OH1 CHARge=-0.650 END + ATOM HO4 TYPE=H CHARge= 0.400 END + ATOM C5 TYPE=CR CHARge= 0.100 END + ATOM H51 TYPE=H CHARge= 0.100 END + ATOM H52 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OR CHARge=-0.400 END + + ! Bonds + BOND C11 O11 + BOND O11 HO11 + BOND C11 H111 + BOND C11 H112 + BOND C11 C1 + BOND C1 O1 + BOND O1 HO1 + BOND C1 O5 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND O4 HO4 + BOND C4 C5 + BOND C5 H51 + BOND C5 H52 + BOND C5 O5 + + ! Improper angles for maintenance of the ring + IMPRoper C1 C3 C2 C4 + IMPRoper C2 C3 C4 C5 + IMPRoper C3 C5 C4 O5 + IMPRoper C4 C5 O5 C1 + IMPRoper C5 C1 O5 C2 + IMPRoper O5 C1 C2 C3 + + ! Improper angles for chirality of substituants + IMPRoper H111 H112 C2 O11 + IMPRoper C11 C2 O5 O1 + IMPRoper H2 C1 C3 O2 + IMPRoper H3 C2 C4 O3 + IMPRoper H4 C3 C5 O4 + IMPRoper H51 H52 C4 O5 +END + +RESIdue PCF ! D-Psicofuranose + GROUP + ATOM C11 TYPE=CH2E CHARge= 0.050 END + ATOM H111 TYPE=H CHARge= 0.100 END + ATOM H112 TYPE=H CHARge= 0.100 END + ATOM O11 TYPE=OH1 CHARge=-0.650 END + ATOM HO11 TYPE=H CHARge= 0.400 END + ATOM C1 TYPE=CRV CHARge= 0.450 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CRF CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CRF CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CRF CHARge= 0.100 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=ORF CHARge=-0.400 END + ATOM C5 TYPE=CH2E CHARge= 0.050 END + ATOM H51 TYPE=H CHARge= 0.100 END + ATOM H52 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OH1 CHARge=-0.650 END + ATOM HO5 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C11 O11 + BOND O11 HO11 + BOND C11 H111 + BOND C11 H112 + BOND C11 C1 + BOND C1 O1 + BOND O1 HO1 + BOND C1 O4 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND C4 C5 + BOND C5 H51 + BOND C5 H52 + BOND C5 O5 + BOND O5 HO5 + + ! Improper angles for maintenance of the ring + IMPROPER C1 C2 C3 C4 + IMPROPER C2 C3 C4 O4 + IMPROPER C3 O4 C4 C1 + + ! Improper angles for chirality of substituants + IMPRoper H111 H112 C1 O11 + IMPRoper C11 C2 O4 O1 + IMPRoper H2 C1 C3 O2 + IMPRoper H3 C2 C4 O3 + IMPRoper H4 C3 C5 O4 + IMPRoper H51 H52 C4 O5 +END + +RESIdue FTP ! D-Fructopyranose + GROUP + ATOM C11 TYPE=CH2E CHARge= 0.050 END + ATOM H111 TYPE=H CHARge= 0.100 END + ATOM H112 TYPE=H CHARge= 0.100 END + ATOM O11 TYPE=OH1 CHARge=-0.650 END + ATOM HO11 TYPE=H CHARge= 0.400 END + ATOM C1 TYPE=CR CHARge= 0.350 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CR CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CR CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CR CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=OH1 CHARge=-0.650 END + ATOM HO4 TYPE=H CHARge= 0.400 END + ATOM C5 TYPE=CR CHARge= 0.100 END + ATOM H51 TYPE=H CHARge= 0.100 END + ATOM H52 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OR CHARge=-0.400 END + + ! Bonds + BOND C11 O11 + BOND O11 HO11 + BOND C11 H111 + BOND C11 H112 + BOND C11 C1 + BOND C1 O1 + BOND O1 HO1 + BOND C1 O5 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND O4 HO4 + BOND C4 C5 + BOND C5 H51 + BOND C5 H52 + BOND C5 O5 + + ! Improper angles for maintenance of the ring + IMPRoper C1 C3 C2 C4 + IMPRoper C2 C3 C4 C5 + IMPRoper C3 C5 C4 O5 + IMPRoper C4 C5 O5 C1 + IMPRoper C5 C1 O5 C2 + IMPRoper O5 C1 C2 C3 + + ! Improper angles for chirality of substituants + IMPRoper H111 H112 C2 O11 + IMPRoper C11 C2 O5 O1 + IMPRoper H2 C3 C1 O2 + IMPRoper H3 C2 C4 O3 + IMPRoper H4 C3 C5 O4 + IMPRoper H51 H52 C4 O5 +END + +RESIdue FTF ! D-Fructofuranose + GROUP + ATOM C11 TYPE=CH2E CHARge= 0.050 END + ATOM H111 TYPE=H CHARge= 0.100 END + ATOM H112 TYPE=H CHARge= 0.100 END + ATOM O11 TYPE=OH1 CHARge=-0.650 END + ATOM HO11 TYPE=H CHARge= 0.400 END + ATOM C1 TYPE=CRV CHARge= 0.450 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CRF CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CRF CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CRF CHARge= 0.100 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=ORF CHARge=-0.400 END + ATOM C5 TYPE=CH2E CHARge= 0.050 END + ATOM H51 TYPE=H CHARge= 0.100 END + ATOM H52 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OH1 CHARge=-0.650 END + ATOM HO5 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C11 O11 + BOND O11 HO11 + BOND C11 H111 + BOND C11 H112 + BOND C11 C1 + BOND C1 O1 + BOND O1 HO1 + BOND C1 O4 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND C4 C5 + BOND C5 H51 + BOND C5 H52 + BOND C5 O5 + BOND O5 HO5 + + ! Improper angles for maintenance of the ring + IMPROPER C1 C2 C3 C4 + IMPROPER C2 C3 C4 O4 + IMPROPER C3 O4 C4 C1 + + ! Improper angles for chirality of substituants + IMPRoper H111 H112 C1 O11 + IMPRoper C11 C2 O4 O1 + IMPRoper H2 C3 C1 O2 + IMPRoper H3 C2 C4 O3 + IMPRoper H4 C3 C5 O4 + IMPRoper H51 H52 C4 O5 +END + +RESIdue SBP ! D-Sorbopyranose + GROUP + ATOM C11 TYPE=CH2E CHARge= 0.050 END + ATOM H111 TYPE=H CHARge= 0.100 END + ATOM H112 TYPE=H CHARge= 0.100 END + ATOM O11 TYPE=OH1 CHARge=-0.650 END + ATOM HO11 TYPE=H CHARge= 0.400 END + ATOM C1 TYPE=CR CHARge= 0.350 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CR CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CR CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CR CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=OH1 CHARge=-0.650 END + ATOM HO4 TYPE=H CHARge= 0.400 END + ATOM C5 TYPE=CR CHARge= 0.100 END + ATOM H51 TYPE=H CHARge= 0.100 END + ATOM H52 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OR CHARge=-0.400 END + + ! Bonds + BOND C11 O11 + BOND O11 HO11 + BOND C11 H111 + BOND C11 H112 + BOND C11 C1 + BOND C1 O1 + BOND O1 HO1 + BOND C1 O5 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND O4 HO4 + BOND C4 C5 + BOND C5 H51 + BOND C5 H52 + BOND C5 O5 + + ! Improper angles for maintenance of the ring + IMPRoper C1 C3 C2 C4 + IMPRoper C2 C3 C4 C5 + IMPRoper C3 C5 C4 O5 + IMPRoper C4 C5 O5 C1 + IMPRoper C5 C1 O5 C2 + IMPRoper O5 C1 C2 C3 + + ! Improper angles for chirality of substituants + IMPRoper H111 H112 C2 O11 + IMPRoper C11 C2 O5 O1 + IMPRoper H2 C1 C3 O2 + IMPRoper H3 C4 C2 O3 + IMPRoper H4 C3 C5 O4 + IMPRoper H51 H52 C4 O5 +END + +RESIdue SBF ! D-Sorbofuranose + GROUP + ATOM C11 TYPE=CH2E CHARge= 0.050 END + ATOM H111 TYPE=H CHARge= 0.100 END + ATOM H112 TYPE=H CHARge= 0.100 END + ATOM O11 TYPE=OH1 CHARge=-0.650 END + ATOM HO11 TYPE=H CHARge= 0.400 END + ATOM C1 TYPE=CRV CHARge= 0.450 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CRF CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CRF CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CRF CHARge= 0.100 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=ORF CHARge=-0.400 END + ATOM C5 TYPE=CH2E CHARge= 0.050 END + ATOM H51 TYPE=H CHARge= 0.100 END + ATOM H52 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OH1 CHARge=-0.650 END + ATOM HO5 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C11 O11 + BOND O11 HO11 + BOND C11 H111 + BOND C11 H112 + BOND C11 C1 + BOND C1 O1 + BOND O1 HO1 + BOND C1 O4 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND C4 C5 + BOND C5 H51 + BOND C5 H52 + BOND C5 O5 + BOND O5 HO5 + + ! Improper angles for maintenance of the ring + IMPROPER C1 C2 C3 C4 + IMPROPER C2 C3 C4 O4 + IMPROPER C3 O4 C4 C1 + + ! Improper angles for chirality of substituants + IMPRoper H111 H112 C1 O11 + IMPRoper C11 C2 O4 O1 + IMPRoper H2 C1 C3 O2 + IMPRoper H3 C4 C2 O3 + IMPRoper H4 C3 C5 O4 + IMPRoper H51 H52 C4 O5 +END + +RESIdue TTP ! D-Tagatopyranose + GROUP + ATOM C11 TYPE=CH2E CHARge= 0.050 END + ATOM H111 TYPE=H CHARge= 0.100 END + ATOM H112 TYPE=H CHARge= 0.100 END + ATOM O11 TYPE=OH1 CHARge=-0.650 END + ATOM HO11 TYPE=H CHARge= 0.400 END + ATOM C1 TYPE=CR CHARge= 0.350 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CR CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CR CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CR CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=OH1 CHARge=-0.650 END + ATOM HO4 TYPE=H CHARge= 0.400 END + ATOM C5 TYPE=CR CHARge= 0.100 END + ATOM H51 TYPE=H CHARge= 0.100 END + ATOM H52 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OR CHARge=-0.400 END + + ! Bonds + BOND C11 O11 + BOND O11 HO11 + BOND C11 H111 + BOND C11 H112 + BOND C11 C1 + BOND C1 O1 + BOND O1 HO1 + BOND C1 O5 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND O4 HO4 + BOND C4 C5 + BOND C5 H51 + BOND C5 H52 + BOND C5 O5 + + ! Improper angles for maintenance of the ring + IMPRoper C1 C3 C2 C4 + IMPRoper C2 C3 C4 C5 + IMPRoper C3 C5 C4 O5 + IMPRoper C4 C5 O5 C1 + IMPRoper C5 C1 O5 C2 + IMPRoper O5 C1 C2 C3 + + ! Improper angles for chirality of substituants + IMPRoper H111 H112 C2 O11 + IMPRoper C11 C2 O5 O1 + IMPRoper H2 C3 C1 O2 + IMPRoper H3 C4 C2 O3 + IMPRoper H4 C3 C5 O4 + IMPRoper H51 H52 C4 O5 +END + +RESIdue TTF ! D-Tagatofuranose + GROUP + ATOM C11 TYPE=CH2E CHARge= 0.050 END + ATOM H111 TYPE=H CHARge= 0.100 END + ATOM H112 TYPE=H CHARge= 0.100 END + ATOM O11 TYPE=OH1 CHARge=-0.650 END + ATOM HO11 TYPE=H CHARge= 0.400 END + ATOM C1 TYPE=CRV CHARge= 0.450 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CRF CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CRF CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CRF CHARge= 0.100 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=ORF CHARge=-0.400 END + ATOM C5 TYPE=CH2E CHARge= 0.050 END + ATOM H51 TYPE=H CHARge= 0.100 END + ATOM H52 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OH1 CHARge=-0.650 END + ATOM HO5 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C11 O11 + BOND O11 HO11 + BOND C11 H111 + BOND C11 H112 + BOND C11 C1 + BOND C1 O1 + BOND O1 HO1 + BOND C1 O4 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND C4 C5 + BOND C5 H51 + BOND C5 H52 + BOND C5 O5 + BOND O5 HO5 + + ! Improper angles for maintenance of the ring + IMPROPER C1 C2 C3 C4 + IMPROPER C2 C3 C4 O4 + IMPROPER C3 O4 C4 C1 + + ! Improper angles for chirality of substituants + IMPRoper H111 H112 C1 O11 + IMPRoper C11 C2 O4 O1 + IMPRoper H2 C3 C1 O2 + IMPRoper H3 C4 C2 O3 + IMPRoper H4 C3 C5 O4 + IMPRoper H51 H52 C4 O5 +END + +RESIdue NAA ! Neuraminic acid + GROUP + ATOM C11 TYPE=C CHARge= 0.500 END + ATOM O111 TYPE=OC CHARge=-0.500 END + ATOM O112 TYPE=OH1 CHARge=-0.450 END + ATOM HO12 TYPE=H CHARge= 0.450 END + ATOM C1 TYPE=CR CHARge= 0.450 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CR CHARge=-0.100 END + ATOM H21 TYPE=H CHARge= 0.050 END + ATOM H22 TYPE=H CHARge= 0.050 END + ATOM C3 TYPE=CR CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CR CHARge= 0.000 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM N4 TYPE=NH1 CHARge=-0.350 END + ATOM HN4 TYPE=H CHARge= 0.250 END + ATOM CN4 TYPE=C CHARge= 0.550 END + ATOM OCN4 TYPE=O CHARge=-0.550 END + ATOM CCN4 TYPE=CH3E CHARge=-0.300 END + ATOM HC41 TYPE=H CHARge= 0.100 END + ATOM HC42 TYPE=H CHARge= 0.100 END + ATOM HC43 TYPE=H CHARge= 0.100 END + ATOM C5 TYPE=CR CHARge= 0.100 END + ATOM H5 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OR CHARge=-0.400 END + ATOM C6 TYPE=CH1E CHARge= 0.150 END + ATOM H6 TYPE=H CHARge= 0.100 END + ATOM O6 TYPE=OH1 CHARge=-0.650 END + ATOM HO6 TYPE=H CHARge= 0.400 END + ATOM C7 TYPE=CH1E CHARge= 0.150 END + ATOM H7 TYPE=H CHARge= 0.100 END + ATOM O7 TYPE=OH1 CHARge=-0.650 END + ATOM HO7 TYPE=H CHARge= 0.400 END + ATOM C8 TYPE=CH2E CHARge= 0.050 END + ATOM H81 TYPE=H CHARge= 0.100 END + ATOM H82 TYPE=H CHARge= 0.100 END + ATOM O8 TYPE=OH1 CHARge=-0.650 END + ATOM HO8 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C11 O111 + BOND C11 O112 + BOND O112 HO12 + BOND C11 C1 + BOND C1 O5 + BOND C1 O1 + BOND O1 HO1 + BOND C1 C2 + BOND C2 H21 + BOND C2 H22 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 N4 + BOND N4 HN4 + BOND N4 CN4 + BOND CN4 OCN4 + BOND CN4 CCN4 + BOND CCN4 HC41 + BOND CCN4 HC42 + BOND CCN4 HC43 + BOND C4 C5 + BOND C5 O5 + BOND C5 H5 + BOND C5 C6 + BOND C6 H6 + BOND C6 O6 + BOND O6 HO6 + BOND C6 C7 + BOND C7 H7 + BOND C7 O7 + BOND O7 HO7 + BOND C7 C8 + BOND C8 H81 + BOND C8 H82 + BOND C8 O8 + BOND O8 HO8 + + ! Improper angles for maintenance of the ring + IMPRoper C1 C3 C2 C4 + IMPRoper C2 C3 C4 C5 + IMPRoper C3 C5 C4 O5 + IMPRoper C4 C5 O5 C1 + IMPRoper C5 C1 O5 C2 + IMPRoper O5 C1 C2 C3 + + ! Improper angles for chirality of substituants + + IMPRoper C11 C2 O5 O1 + IMPRoper H21 C3 C1 H22 + IMPRoper H3 C2 C4 O3 + IMPRoper H4 C5 C3 N4 + IMPRoper H5 C4 O5 C6 + + ! Improper angles for chirality of side chains + IMPRoper H6 O6 C5 C7 + IMPRoper H7 O7 C6 C8 + IMPRoper H81 H82 C7 O8 + + ! Improper angle for planar C1 of the carboxyl group + IMPRoper C11 C1 O112 O111 ! Carboxylic group + + ! Improper angles for maintenance of the N-Acetyl group + IMPRoper N4 C4 HN4 CN4 ! N planar in N-Acetyl group + IMPRoper CN4 N4 CCN4 OCN4 ! C planar in N-Acetyl group (Carbonyl function) + IMPRoper OCN4 CN4 N4 HN4 ! N-H and C=O trans in N-Acetyl group + IMPRoper HC41 HC42 CN4 HC43 +END + +!***************************************! +!* *! +!* F U R A N O S E S *! +!* *! +!***************************************! + +RESIdue RBP ! D-Ribopyranose + GROUP + ATOM C1 TYPE=CR CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CR CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CR CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CR CHARge= 0.150 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=OH1 CHARge=-0.650 END + ATOM HO4 TYPE=H CHARge= 0.400 END + ATOM C5 TYPE=CR CHARge= 0.100 END + ATOM H51 TYPE=H CHARge= 0.050 END + ATOM H52 TYPE=H CHARge= 0.050 END + ATOM O5 TYPE=OR CHARge=-0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O5 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND O4 HO4 + BOND C4 C5 + BOND C5 H51 + BOND C5 H52 + BOND C5 O5 + + ! Improper angles for maintenance of the ring + IMPRoper C1 C3 C2 C4 + IMPRoper C2 C3 C4 C5 + IMPRoper C3 C5 C4 O5 + IMPRoper C4 C5 O5 C1 + IMPRoper C5 C1 O5 C2 + IMPRoper O5 C1 C2 C3 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O5 O1 + IMPRoper H2 C1 C3 O2 + IMPRoper H3 C2 C4 O3 + IMPRoper H4 C3 C5 O4 + IMPRoper H51 H52 C4 O5 +END + +RESIdue RBF ! D-Ribofuranose, envelope form, C1 out of the plan + GROUP + ATOM C1 TYPE=CRV CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CRF CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CRF CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CRF CHARge= 0.100 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=ORF CHARge=-0.400 END + ATOM C5 TYPE=CH2E CHARge= 0.050 END + ATOM H51 TYPE=H CHARge= 0.100 END + ATOM H52 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OH1 CHARge=-0.650 END + ATOM HO5 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O4 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND C4 C5 + BOND C5 H51 + BOND C5 H52 + BOND C5 O5 + BOND O5 HO5 + + ! Improper angles for maintenance of the ring + IMPROPER C1 C2 C3 C4 + IMPROPER C2 C3 C4 O4 + IMPROPER C3 O4 C4 C1 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O4 O1 + IMPRoper H2 C1 C3 O2 + IMPRoper H3 C2 C4 O3 + IMPRoper H4 O4 C3 C5 + IMPRoper H51 H52 C4 O5 +END + +RESIdue ANF ! D-Arabinofuranose, envelope form, C1 out of the plan + GROUP + ATOM C1 TYPE=CRV CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CRF CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CRF CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CRF CHARge= 0.100 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=ORF CHARge=-0.400 END + ATOM C5 TYPE=CH2E CHARge= 0.050 END + ATOM H51 TYPE=H CHARge= 0.100 END + ATOM H52 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OH1 CHARge=-0.650 END + ATOM HO5 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O4 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND C4 C5 + BOND C5 H51 + BOND C5 H52 + BOND C5 O5 + BOND O5 HO5 + + ! Improper angles for maintenance of the ring + IMPROPER C1 C2 C3 C4 + IMPROPER C2 C3 C4 O4 + IMPROPER C3 O4 C4 C1 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O4 O1 + IMPRoper H2 C3 C1 O2 + IMPRoper H3 C2 C4 O3 + IMPRoper H4 O4 C3 C5 + IMPRoper H51 H52 C4 O5 +END + +RESIdue XLF ! D-Xylofuranose, envelope form, C1 out of the plan + GROUP + ATOM C1 TYPE=CRV CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CRF CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CRF CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CRF CHARge= 0.100 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=ORF CHARge=-0.400 END + ATOM C5 TYPE=CH2E CHARge= 0.050 END + ATOM H51 TYPE=H CHARge= 0.100 END + ATOM H52 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OH1 CHARge=-0.650 END + ATOM HO5 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O4 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND C4 C5 + BOND C5 H51 + BOND C5 H52 + BOND C5 O5 + BOND O5 HO5 + + ! Improper angles for maintenance of the ring + IMPROPER C1 C2 C3 C4 + IMPROPER C2 C3 C4 O4 + IMPROPER C3 O4 C4 C1 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O4 O1 + IMPRoper H2 C1 C3 O2 + IMPRoper H3 C4 C2 O3 + IMPRoper H4 O4 C3 C5 + IMPRoper H51 H52 C4 O5 +END + +RESIdue LXF ! D-Lyxofuranose, envelope form, C1 out of the plan + GROUP + ATOM C1 TYPE=CRV CHARge= 0.350 END + ATOM H1 TYPE=H CHARge= 0.100 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CRF CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CRF CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CRF CHARge= 0.100 END + ATOM H4 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=ORF CHARge=-0.400 END + ATOM C5 TYPE=CH2E CHARge= 0.050 END + ATOM H51 TYPE=H CHARge= 0.100 END + ATOM H52 TYPE=H CHARge= 0.100 END + ATOM O5 TYPE=OH1 CHARge=-0.650 END + ATOM HO5 TYPE=H CHARge= 0.400 END + + ! Bonds + BOND C1 O1 + BOND C1 H1 + BOND O1 HO1 + BOND C1 O4 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H4 + BOND C4 O4 + BOND C4 C5 + BOND C5 H51 + BOND C5 H52 + BOND C5 O5 + BOND O5 HO5 + + ! Improper angles for maintenance of the ring + IMPROPER C1 C2 C3 C4 + IMPROPER C2 C3 C4 O4 + IMPROPER C3 O4 C4 C1 + + ! Improper angles for chirality of substituants + IMPRoper H1 C2 O4 O1 + IMPRoper H2 C3 C1 O2 + IMPRoper H3 C4 C2 O3 + IMPRoper H4 O4 C3 C5 + IMPRoper H51 H52 C4 O5 +END + +RESIdue RLF ! D-Ribulofuranose + GROUP + ATOM C11 TYPE=CH2E CHARge= 0.050 END + ATOM H111 TYPE=H CHARge= 0.100 END + ATOM H112 TYPE=H CHARge= 0.100 END + ATOM O11 TYPE=OH1 CHARge=-0.650 END + ATOM HO11 TYPE=H CHARge= 0.400 END + ATOM C1 TYPE=CRV CHARge= 0.450 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CRF CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CRF CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CRF CHARge= 0.100 END + ATOM H41 TYPE=H CHARge= 0.100 END + ATOM H42 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=ORF CHARge=-0.400 END + + + ! Bonds + BOND C11 O11 + BOND O11 HO11 + BOND C11 H111 + BOND C11 H112 + BOND C11 C1 + + BOND C1 O1 + BOND O1 HO1 + BOND C1 O4 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H41 + BOND C4 H42 + BOND C4 O4 + + ! Improper angles for maintenance of the ring + IMPROPER C1 C2 C3 C4 + IMPROPER C2 C3 C4 O4 + IMPROPER C3 O4 C4 C1 + + ! Improper angles for chirality of substituants + IMPRoper C11 C2 O4 O1 + IMPRoper H2 C1 C3 O2 + IMPRoper H3 C2 C4 O3 + IMPRoper H41 H42 C3 O4 +END + +RESIdue LLF ! D-Ribulofuranose + GROUP + ATOM C11 TYPE=CH2E CHARge= 0.050 END + ATOM H111 TYPE=H CHARge= 0.100 END + ATOM H112 TYPE=H CHARge= 0.100 END + ATOM O11 TYPE=OH1 CHARge=-0.650 END + ATOM HO11 TYPE=H CHARge= 0.400 END + ATOM C1 TYPE=CRV CHARge= 0.450 END + ATOM O1 TYPE=OH1 CHARge=-0.650 END + ATOM HO1 TYPE=H CHARge= 0.400 END + ATOM C2 TYPE=CRF CHARge= 0.150 END + ATOM H2 TYPE=H CHARge= 0.100 END + ATOM O2 TYPE=OH1 CHARge=-0.650 END + ATOM HO2 TYPE=H CHARge= 0.400 END + ATOM C3 TYPE=CRF CHARge= 0.150 END + ATOM H3 TYPE=H CHARge= 0.100 END + ATOM O3 TYPE=OH1 CHARge=-0.650 END + ATOM HO3 TYPE=H CHARge= 0.400 END + ATOM C4 TYPE=CRF CHARge= 0.100 END + ATOM H41 TYPE=H CHARge= 0.100 END + ATOM H42 TYPE=H CHARge= 0.100 END + ATOM O4 TYPE=ORF CHARge=-0.400 END + + + ! Bonds + BOND C11 O11 + BOND O11 HO11 + BOND C11 H111 + BOND C11 H112 + BOND C11 C1 + + BOND C1 O1 + BOND O1 HO1 + BOND C1 O4 + BOND C1 C2 + BOND C2 H2 + BOND C2 O2 + BOND O2 HO2 + BOND C2 C3 + BOND C3 H3 + BOND C3 O3 + BOND O3 HO3 + BOND C3 C4 + BOND C4 H41 + BOND C4 H42 + BOND C4 O4 + + ! Improper angles for maintenance of the ring + IMPROPER C1 C2 C3 C4 + IMPROPER C2 C3 C4 O4 + IMPROPER C3 O4 C4 C1 + + ! Improper angles for chirality of substituants + IMPRoper C11 C2 O4 O1 + IMPRoper H2 C3 C1 O2 + IMPRoper H3 C2 C4 O3 + IMPRoper H41 H42 C3 O4 +END + +!*****************************! +! ! +! Topology of water molecules ! +! ! +!*****************************! +RESIdue TIP3 ! TIPS3P WATER MODEL + GROUp + ATOM OH2 TYPE=OT CHARge= -0.834 END + ATOM H1 TYPE=HT CHARge= 0.417 END + ATOM H2 TYPE=HT CHARge= 0.417 END + + BOND OH2 H1 + BOND OH2 H2 + + ACCEptor OH2 " " + DONOr H1 OH2 + DONOr H2 OH2 +END + + +!**************************************************! +!* *! +!* SOME PATCHES TO MODIFY MONOSACCHARIDES *! +!* *! +!**************************************************! + +PRESidue L1RF ! Mutarotation for furanoses + ! O H H O + ! \\/ \// + ! C C + ! | --> | + ! -C- -C- + ! | | + ! -C- -C- + ! | | + DELEte IMPRoper H1 C2 O4 O1 + ADD IMPRoper H1 O4 C2 O1 +END + +PRESidue R1LF ! Mutarotation for furanoses + ! H O O H + ! \// \\/ + ! C C + ! | --> | + ! -C- -C- + ! | | + ! -C- -C- + ! | | + DELEte IMPRoper H1 O4 C2 O1 + ADD IMPRoper H1 C2 O4 O1 +END + +PRESidue L1RP ! Mutarotation for pyranoses + ! O H H O + ! \\/ \// + ! C C + ! | --> | + ! -C- -C- + ! | | + ! -C- -C- + ! | | + DELEte IMPRoper H1 C2 O5 O1 + ADD IMPRoper H1 O5 C2 O1 +END + +PRESidue R1LP ! Mutarotation for pyranoses + ! H O O H + ! \// \\/ + ! C C + ! | --> | + ! -C- -C- + ! | | + ! -C- -C- + ! | | + DELEte IMPRoper H1 O5 C2 O1 + ADD IMPRoper H1 C2 O5 O1 +END + +PRESidue L1RG ! Mutarotation for furanoses + ! O C C O + ! \\/ \// + ! C C + ! | --> | + ! -C- -C- + ! | | + ! -C- -C- + ! | | + DELEte IMPRoper H1 C2 O4 C11 + ADD IMPRoper H1 O4 C2 C11 +END + +PRESidue R1LG ! Mutarotation for furanoses + ! H O O H + ! \// \\/ + ! C C + ! | --> | + ! -C- -C- + ! | | + ! -C- -C- + ! | | + DELEte IMPRoper H1 O4 C2 C11 + ADD IMPRoper H1 C2 O4 C11 +END + +PRESidue L1RQ ! Mutarotation for pyranoses + ! O H H O + ! \\/ \// + ! C C + ! | --> | + ! -C- -C- + ! | | + ! -C- -C- + ! | | + DELEte IMPRoper H1 C2 O5 C11 + ADD IMPRoper H1 O5 C2 C11 +END + +PRESidue R1LQ ! Mutarotation for pyranoses + ! H O O H + ! \// \\/ + ! C C + ! | --> | + ! -C- -C- + ! | | + ! -C- -C- + ! | | + DELEte IMPRoper H1 O5 C2 C11 + ADD IMPRoper H1 C2 O5 C11 +END + +PRESidue R1LS ! Mutarotation for the Sialic acid + DELEte IMPRoper C11 C2 O5 O1 + ADD IMPRoper C11 O5 C2 O1 +END + +PRESidue L1RS ! Mutarotation for the Sialic acid + DELEte IMPRoper C11 O5 C2 O1 + ADD IMPRoper C11 C2 O5 O1 +END + +PRESidue R2L ! OH2 goes to the left side from the right side in the Fisher's representation + DELEte IMPRoper H2 C1 C3 O2 + ADD IMPRoper H2 C3 C1 O2 +END +PRESidue L2R ! OH2 goes to the right side from the left side in the Fisher's representation + DELEte IMPRoper H2 C3 C1 O2 + ADD IMPRoper H2 C1 C3 O2 +END + +PRESidue R3L ! OH2 goes to the left side from the right side in the Fisher's representation + DELEte IMPRoper H3 C2 C4 O3 + ADD IMPRoper H3 C4 C2 O3 +END +PRESidue L3R ! OH2 goes to the right side from the left side in the Fisher's representation + DELEte IMPRoper H3 C4 C2 O3 + ADD IMPRoper H3 C2 C4 O3 +END + +PRESidue R4L ! OH4 goes to the left side from the right side in the Fisher's representation + DELEte IMPRoper H4 C3 C5 O4 + ADD IMPRoper H4 C5 C3 O4 +END +PRESidue L4R ! OH4 goes to the right side from the left side in the Fisher's representation + DELEte IMPRoper H4 C5 C3 O4 + ADD IMPRoper H4 C3 C5 O4 +END + +PRESidue R5L ! OH5 goes to the left side from the right side in the Fisher's representation + DELEte IMPRoper H5 O5 C4 C6 + ADD IMPRoper H5 C4 O5 C6 +END +PRESidue L5R ! OH2 goes to the right side from the left side in the Fisher's representation + DELEte IMPRoper H5 C4 O5 C6 + ADD IMPRoper H5 O5 C4 C6 +END + +! Deoxydation +PRESidue H1P ! From OH1 to H in a pyranose (OH is on the right side in Fisher's representation) + DELETE ATOM O1 END + DELETE ATOM HO1 END + DELETE ATOM H1 END + ADD ATOM H11 TYPE=H CHARge= 0.050 END + ADD ATOM H12 TYPE=H CHARge= 0.050 END + MODIfy ATOM C1 CHARge= 0.100 END + + ADD BOND C1 H11 + ADD BOND C1 H12 + + ADD ANGLe C2 C1 H11 + ADD ANGLe C2 C1 H12 + ADD ANGLe O5 C1 H12 + ADD ANGLe O5 C1 H11 + ADD ANGLe H11 C1 H12 + + ADD IMPRoper H11 C2 O5 H12 +END + +PRESidue H1F ! From OH1 to H in a furanose (OH is on the right side in Fisher's representation) + DELETE ATOM O1 END + DELETE ATOM HO1 END + DELETE ATOM H1 END + ADD ATOM H11 TYPE=H CHARge= 0.050 END + ADD ATOM H12 TYPE=H CHARge= 0.050 END + MODIfy ATOM C1 CHARge= 0.100 END + + ADD BOND C1 H11 + ADD BOND C1 H12 + + ADD ANGLe C2 C1 H11 + ADD ANGLe C2 C1 H12 + ADD ANGLe O4 C1 H12 + ADD ANGLe O4 C1 H11 + ADD ANGLe H11 C1 H12 + + ADD IMPRoper H11 C2 O4 H12 +END + +PRESidue H1LQ ! From OH1 to H in a pyranose (OH is on the right side in Fisher's representation) + DELETE ATOM O1 END + DELETE ATOM HO1 END + ADD ATOM H2 TYPE=H CHARge= 0.100 END + MODIfy ATOM C1 CHARge= 0.100 END + + ADD BOND C1 H2 + + ADD ANGLe C2 C1 H2 + ADD ANGLe O5 C1 H2 + ADD ANGLe C11 C1 H2 + + ADD IMPRoper C11 C2 O5 H2 +END + +PRESidue H1RQ ! From OH1 to H in a pyranose (OH is on the right side in Fisher's representation) + DELETE ATOM O1 END + DELETE ATOM HO1 END + ADD ATOM H2 TYPE=H CHARge= 0.050 END + MODIfy ATOM H1 CHARge= 0.050 END + MODIfy ATOM C1 CHARge= 0.100 END + + ADD BOND C1 H2 + + ADD ANGLe C2 C1 H2 + ADD ANGLe O5 C1 H2 + ADD ANGLe C11 C1 H2 + + ADD IMPRoper C11 O5 C2 H2 +END + +PRESidue H1LG ! From OH1 to H in a pyranose (OH is on the right side in Fisher's representation) + DELETE ATOM O1 END + DELETE ATOM HO1 END + ADD ATOM H2 TYPE=H CHARge= 0.050 END + MODIfy ATOM H1 CHARge= 0.050 END + MODIfy ATOM C1 CHARge= 0.100 END + + ADD BOND C1 H2 + + ADD ANGLe C2 C1 H2 + ADD ANGLe O4 C1 H2 + ADD ANGLe C11 C1 H2 + + ADD IMPRoper C11 C2 O4 H2 +END + +PRESidue H1RG ! From OH1 to H in a pyranose (OH is on the right side in Fisher's representation) + DELETE ATOM O1 END + DELETE ATOM HO1 END + ADD ATOM H2 TYPE=H CHARge= 0.050 END + MODIfy ATOM H1 CHARge= 0.050 END + MODIfy ATOM C1 CHARge= 0.100 END + + ADD BOND C1 H2 + + ADD ANGLe C2 C1 H2 + ADD ANGLe O4 C1 H2 + ADD ANGLe C11 C1 H2 + + ADD IMPRoper C11 O4 C2 H2 +END + +PRESidue H2 ! From OH2 to H (OH is on the right side in Fisher's representation) + DELETE ATOM O2 END + DELETE ATOM HO2 END + DELETE ATOM H2 END + ADD ATOM H21 TYPE=H CHARge= 0.000 END + ADD ATOM H22 TYPE=H CHARge= 0.000 END + MODIfy ATOM C2 CHARge= 0.000 END + + ADD BOND C2 H21 + ADD BOND C2 H22 + + ADD ANGLe C3 C2 H21 + ADD ANGLe C3 C2 H22 + ADD ANGLe C1 C2 H21 + ADD ANGLe C1 C2 H21 + ADD ANGLe H21 C2 H22 + + ADD IMPRoper H21 C1 C3 H22 +END + +PRESidue H3 ! From OH3 to H (OH is on the left side in Fisher's representation) + DELETE ATOM O3 END + DELETE ATOM HO3 END + DELETE ATOM H3 END + ADD ATOM H31 TYPE=H CHARge= 0.000 END + ADD ATOM H32 TYPE=H CHARge= 0.000 END + MODIfy ATOM C3 CHARge= 0.000 END + + ADD BOND C3 H31 + ADD BOND C3 H32 + + ADD ANGLe C4 C3 H31 + ADD ANGLe C4 C3 H32 + ADD ANGLe C2 C3 H31 + ADD ANGLe C2 C3 H31 + ADD ANGLe H31 C3 H32 + + ADD IMPRoper H31 C2 C4 H32 +END + +PRESidue H4 ! From OH4 to H (OH is on the left side in Fisher's representation) + DELETE ATOM O4 END + DELETE ATOM HO4 END + DELETE ATOM H4 END + ADD ATOM H41 TYPE=H CHARge= 0.000 END + ADD ATOM H42 TYPE=H CHARge= 0.000 END + MODIfy ATOM C4 CHARge= 0.000 END + + ADD BOND C4 H41 + ADD BOND C4 H42 + + ADD ANGLe C5 C4 H41 + ADD ANGLe C5 C4 H42 + ADD ANGLe C3 C4 H41 + ADD ANGLe C3 C4 H41 + ADD ANGLe H41 C4 H42 + + ADD IMPRoper H41 C3 C5 H42 +END + +PRESidue H56 ! From OH5 to H + ! For this patch, O5 is out of the ring + DELETE ATOM O5 END + DELETE ATOM HO5 END + DELETE ATOM H5 END + ADD ATOM H51 TYPE=H CHARge= 0.000 END + ADD ATOM H52 TYPE=H CHARge= 0.000 END + MODIfy ATOM C5 CHARge= 0.000 END + + ADD BOND C5 H51 + ADD BOND C5 H52 + + ADD ANGLe C6 C5 H51 + ADD ANGLe C6 C5 H52 + ADD ANGLe C4 C5 H51 + ADD ANGLe C4 C5 H52 + ADD ANGLe H51 C5 H52 + + ADD IMPRoper H51 C4 C6 H52 +END + +PRESidue H5 ! From OH5 to H + ! For this patch, C5 is out of the ring (Furanose) + ! C5 bears 1 OH and 2 H. + ! C6 does NOT exist + DELETE ATOM O5 END + DELETE ATOM HO5 END + ADD ATOM H53 TYPE=H CHARge= 0.000 END + MODIfy ATOM C5 CHARge= 0.000 END + + ADD BOND C5 H53 + + ADD ANGLe C4 C5 H53 + ADD ANGLe H51 C5 H53 + ADD ANGLe H52 C5 H53 + + ADD IMPRoper H51 C4 H53 H52 +END + +PRESidue C5LO ! Replacing the C(5)H2OH group by an OH one in a furanose (O4 in L position) + DELEte ATOM C5 END + DELEte ATOM O5 END + DELEte ATOM HO5 END + DELEte ATOM H51 END + DELEte ATOM H52 END + ADD ATOM O42 TYPE=OH1 CHARge=-0.650 END + ADD ATOM HO42 TYPE=NH1 CHARge= 0.400 END + MODIfy ATOM C4 CHARge= 0.350 END + + ! Bonds + ADD BOND C4 O42 + ADD BOND O42 HO4 + + ! Angles + ADD ANGLe C3 C4 O42 + ADD ANGLe O4 C4 O42 + + ! Improper angles for chirality of substituants + ADD IMPRoper H5 C4 O5 O52 +END + +PRESidue C5RO ! Replacing the C(5)H2OH group by an OH one in a furanose (O4 in R position) + DELEte ATOM C5 END + DELEte ATOM O5 END + DELEte ATOM HO5 END + DELEte ATOM H51 END + DELEte ATOM H52 END + ADD ATOM O42 TYPE=OH1 CHARge=-0.650 END + ADD ATOM HO42 TYPE=NH1 CHARge= 0.400 END + MODIfy ATOM C4 CHARge= 0.350 END + + ! Bonds + ADD BOND C4 O42 + ADD BOND O42 HO4 + + ! Angles + ADD ANGLe C3 C4 O42 + ADD ANGLe O4 C4 O42 + + ! Improper angles for chirality of substituants + ADD IMPRoper H5 O5 C4 O52 +END + +PRESidue C6LO ! Replacing the C(6)H2OH group by an OH one in a pyranose (O5 in L position) + DELEte ATOM C6 END + DELEte ATOM O6 END + DELEte ATOM HO6 END + DELEte ATOM H61 END + DELEte ATOM H62 END + ADD ATOM O52 TYPE=OH1 CHARge=-0.650 END + ADD ATOM HO52 TYPE=NH1 CHARge= 0.400 END + MODIfy ATOM C5 CHARge= 0.350 END + + ! Bonds + ADD BOND C5 O52 + ADD BOND O52 HO5 + + ! Angles + ADD ANGLe C4 C5 O52 + ADD ANGLe O5 C5 O52 + + ! Improper angles for chirality of substituants + ADD IMPRoper H5 C4 O5 O52 +END + +PRESidue C6RO ! Replacing the C(6)H2OH group by an OH one in a pyranose (O5 in R position) + DELEte ATOM C6 END + DELEte ATOM O6 END + DELEte ATOM HO6 END + DELEte ATOM H61 END + DELEte ATOM H62 END + ADD ATOM O52 TYPE=OH1 CHARge=-0.650 END + ADD ATOM HO52 TYPE=H CHARge= 0.400 END + MODIfy ATOM C5 CHARge= 0.350 END + + ! Bonds + ADD BOND C5 O52 + ADD BOND O52 HO52 + + ! Angles + ADD ANGLe C4 C5 O52 + ADD ANGLe O5 C5 O52 + + ! Improper angles for chirality of substituants + ADD IMPRoper H5 O5 C4 O52 +END + +PRESidue C5H ! From C(5)H2OH to H + ! This patch removes the C5 and put H instead + ! The charge of C4 is already 0.100 and does + ! not need to be modified + DELETE ATOM C5 END + DELETE ATOM O5 END + DELETE ATOM HO5 END + DELETE ATOM H51 END + DELETE ATOM H52 END + DELETE ATOM H4 END + ADD ATOM H41 TYPE=H CHARge= 0.050 END + ADD ATOM H42 TYPE=H CHARge= 0.050 END + + ADD BOND C4 H41 + ADD BOND C4 H42 + + ADD ANGLe O4 C4 H41 + ADD ANGLe O4 C4 H42 + + ADD IMPRoper H41 O4 C4 H42 +END + +PRESidue C6H ! From CH2OH(6) to H + ! This patch removes the C6 and put H instead + ! The charge of C5 is already 0.100 and does + ! not need to be modified + DELETE ATOM C6 END + DELETE ATOM O6 END + DELETE ATOM HO6 END + DELETE ATOM H61 END + DELETE ATOM H62 END + DELETE ATOM H5 END + ADD ATOM H51 TYPE=H CHARge= 0.050 END + ADD ATOM H52 TYPE=H CHARge= 0.050 END + + ADD BOND C5 H51 + ADD BOND C5 H52 + + ADD ANGLe O5 C5 H51 + ADD ANGLe O5 C5 H52 + + ADD IMPRoper H51 O5 C4 H52 +END + +PRESidue H6 ! From OH6 to H + ! For this patch, C6 is out of the ring + ! C6 bears 1 OH and 2 H + ! Charges are distributed like all methyls: + ! -0.300 for the carbon and 0.100 for each H + DELETE ATOM O6 END + DELETE ATOM HO6 END + ADD ATOM H63 TYPE=H CHARge= 0.100 END + MODIfy ATOM C6 CHARge=-0.300 END + + ADD BOND C6 H63 + + ADD ANGLe C5 C6 H63 + ADD ANGLe H61 C6 H63 + ADD ANGLe H62 C6 H63 + + ADD IMPRoper H61 C5 H63 H62 +END + +PRESidue RChP ! Reversed Chair conformation of a pyranose + DELEte IMPRoper C1 C3 C2 C4 + DELEte IMPRoper C2 C3 C4 C5 + DELEte IMPRoper C3 C5 C4 O5 + DELEte IMPRoper C4 C5 O5 C1 + DELEte IMPRoper C5 C1 O5 C2 + DELEte IMPRoper O5 C1 C2 C3 + + ADD IMPRoper C1 C2 C3 C4 + ADD IMPRoper C2 C4 C3 C5 + ADD IMPRoper C3 C4 C5 O5 + ADD IMPRoper C4 O5 C5 C1 + ADD IMPRoper C5 O5 C1 C2 + ADD IMPRoper O5 C2 C1 C3 +END + +PRESidue E1E2 ! From E1 Up to E2 Up in the envelop form (Furanose) + MODIfy ATOM C1 TYPE=CRF END + MODIfy ATOM C2 TYPE=CRV END + + DELEte IMPRoper C1 C2 C3 C4 + DELEte IMPRoper C2 C3 C4 O4 + DELEte IMPRoper C3 O4 C4 C1 + ADD IMPRoper C2 C3 C4 O4 + ADD IMPRoper C3 C4 O4 C1 + ADD IMPRoper C4 C1 O4 C2 +END + +PRESidue E1E3 ! From E1 Up to E3 Up in the envelop form (Furanose) + MODIfy ATOM C1 TYPE=CRF END + MODIfy ATOM C3 TYPE=CRV END + + DELEte IMPRoper C1 C2 C3 C4 + DELEte IMPRoper C2 C3 C4 O4 + DELEte IMPRoper C3 O4 C4 C1 + ADD IMPRoper C3 C4 O4 C1 + ADD IMPRoper C4 O4 C1 C2 + ADD IMPRoper O4 C2 C1 C3 +END + +PRESidue E1E4 ! From E1 Up to E4 Up in the envelop form (Furanose) + MODIfy ATOM C1 TYPE=CRF END + MODIfy ATOM C4 TYPE=CRV END + + DELEte IMPRoper C1 C2 C3 C4 + DELEte IMPRoper C2 C3 C4 O4 + DELEte IMPRoper C3 O4 C4 C1 + ADD IMPRoper C4 O4 C1 C2 + ADD IMPRoper O4 C1 C2 C3 + ADD IMPRoper C1 C3 C2 C4 +END + +PRESidue E1O4 ! From E1 Up to O4 Up in the envelop form (Furanose) + MODIfy ATOM C1 TYPE=CRF END + MODIfy ATOM C4 TYPE=ORV END + + DELEte IMPRoper C1 C2 C3 C4 + DELEte IMPRoper C2 C3 C4 O4 + DELEte IMPRoper C3 O4 C4 C1 + ADD IMPRoper C4 O4 C1 C2 + ADD IMPRoper O4 C1 C2 C3 + ADD IMPRoper C1 C3 C2 C4 +END + +PRESidue UD1F ! From C1 Up to Down in furanoses + DELEte IMPROPER C1 C2 C3 C4 + DELEte IMPROPER C3 O4 C4 C1 + ADD IMPROPER C1 C3 C2 C4 + ADD IMPROPER C3 C4 O4 C1 +END + +PRESidue UD2F ! From C2 Up to Down in furanoses + DELEte IMPRoper C2 C3 C4 O4 + DELEte IMPROPER C4 C1 O4 C2 + ADD IMPRoper C2 C4 C3 O4 + ADD IMPROPER C4 O4 C1 C2 +END + +PRESidue UD3F ! From C3 Up to Down in furanoses + DELEte IMPRoper C3 C4 O4 C1 + DELEte IMPROPER O4 C2 C1 C3 + ADD IMPRoper C3 O4 C4 C1 + ADD IMPROPER O4 C1 C2 C3 +END + +PRESidue UD4F ! From O4 Up to Down in furanoses + DELEte IMPRoper C4 O4 C1 C2 + DELEte IMPRoper C1 C3 C2 C4 + ADD IMPRoper C4 C1 O4 C2 + ADD IMPRoper C1 C2 C3 C4 +END + +PRESidue CB1 ! Chair to boat conformation (C1 moves) + MODIfy ATOM C1 TYPE=CRF END + MODIfy ATOM C4 TYPE=CRF END + + DELEte IMPRoper C5 C1 O5 C2 + DELEte IMPRoper O5 C1 C2 C3 + ADD IMPRoper C5 O5 C1 C2 + ADD IMPRoper O5 C2 C1 C3 +END + +PRESidue CB2 ! Chair to boat conformation (C2 moves) + MODIfy ATOM C2 TYPE=CRF END + MODIfy ATOM C5 TYPE=CRF END + + DELEte IMPRoper C1 C3 C2 C4 + DELEte IMPRoper O5 C1 C2 C3 + ADD IMPRoper C1 C2 C3 C4 + ADD IMPRoper O5 C2 C1 C3 +END + +PRESidue CB3 ! Chair to boat conformation (C3 moves) + MODIfy ATOM C3 TYPE=CRF END + MODIfy ATOM O5 TYPE=ORF END + + DELEte IMPRoper C1 C3 C2 C4 + DELEte IMPRoper C2 C3 C4 C5 + ADD IMPRoper C1 C2 C3 C4 + ADD IMPRoper C2 C4 C3 C5 +END + +PRESidue CB4 ! Chair to boat conformation (C4 moves) + MODIfy ATOM C1 TYPE=CRF END + MODIfy ATOM C4 TYPE=CRF END + + DELEte IMPRoper C2 C3 C4 C5 + DELEte IMPRoper C3 C5 C4 O5 + ADD IMPRoper C2 C4 C3 C5 + ADD IMPRoper C3 C4 C5 O5 +END + +PRESidue CB5 ! Chair to boat conformation (C5 moves) + MODIfy ATOM C5 TYPE=CRF END + MODIfy ATOM C2 TYPE=CRF END + + DELEte IMPRoper C3 C5 C4 O5 + DELEte IMPRoper C4 C5 O5 C1 + ADD IMPRoper C3 C4 C5 O5 + ADD IMPRoper C4 O5 C5 C1 +END + +PRESidue CBO ! Chair to boat conformation (O5 moves) + MODIfy ATOM O5 TYPE=ORF END + MODIfy ATOM C3 TYPE=CRF END + + DELEte IMPRoper C4 C5 O5 C1 + DELEte IMPRoper C5 C1 O5 C2 + ADD IMPRoper C4 O5 C5 C1 + ADD IMPRoper C5 O5 C1 C2 +END + +PRESidue N1LP ! N-Acetylation of C1 (L sided) in a pyranose + DELEte ATOM O1 END + DELEte ATOM HO1 END + ADD ATOM N1 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN1 TYPE=H CHARge= 0.250 END + ADD ATOM CN1 TYPE=C CHARge= 0.550 END + ADD ATOM OCN1 TYPE=O CHARge=-0.550 END + ADD ATOM CCN1 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC11 TYPE=H CHARge= 0.100 END + ADD ATOM HC12 TYPE=H CHARge= 0.100 END + ADD ATOM HC13 TYPE=H CHARge= 0.100 END + MODIfy ATOM C1 CHARge= 0.000 END + + ! Bonds + ADD BOND C1 N1 + ADD BOND N1 HN1 + ADD BOND N1 CN1 + ADD BOND CN1 OCN1 + ADD BOND CN1 CCN1 + ADD BOND CCN1 HC11 + ADD BOND CCN1 HC12 + ADD BOND CCN1 HC13 + + ! Angles + ADD ANGLe O5 C1 N1 + ADD ANGLe C2 C1 N1 + ADD ANGLe H1 C1 N1 + ADD ANGLe C1 N1 HN1 + ADD ANGLe C1 N1 CN1 + ADD ANGLe N1 CN1 OCN1 + ADD ANGLe N1 CN1 CCN1 + ADD ANGLe CN1 CCN1 HC11 + ADD ANGLe CN1 CCN1 HC12 + ADD ANGLe CN1 CCN1 HC13 + ADD ANGLe HC11 CCN1 HC12 + ADD ANGLe HC11 CCN1 HC13 + ADD ANGLe HC12 CCN1 HC13 + + ! Improper angles for chirality of substituants + ADD IMPRoper H1 C2 O5 N1 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N1 C1 HN1 CN1 ! N planar in N-Acetyl group + ADD IMPRoper CN1 N1 CCN1 OCN1 ! C planar in N-Acetyl group + ADD IMPRoper OCN1 CN1 N1 HN1 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue N1RP ! N-Acetylation of C1 (R sided) in a pyranose + DELEte ATOM O1 END + DELEte ATOM HO1 END + ADD ATOM N1 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN1 TYPE=H CHARge= 0.250 END + ADD ATOM CN1 TYPE=C CHARge= 0.550 END + ADD ATOM OCN1 TYPE=O CHARge=-0.550 END + ADD ATOM CCN1 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC11 TYPE=H CHARge= 0.100 END + ADD ATOM HC12 TYPE=H CHARge= 0.100 END + ADD ATOM HC13 TYPE=H CHARge= 0.100 END + MODIfy ATOM C1 CHARge= 0.000 END + + ! Bonds + ADD BOND C1 N1 + ADD BOND N1 HN1 + ADD BOND N1 CN1 + ADD BOND CN1 OCN1 + ADD BOND CN1 CCN1 + ADD BOND CCN1 HC11 + ADD BOND CCN1 HC12 + ADD BOND CCN1 HC13 + + ! Angles + ADD ANGLe O5 C1 N1 + ADD ANGLe C2 C1 N1 + ADD ANGLe H1 C1 N1 + ADD ANGLe C1 N1 HN1 + ADD ANGLe C1 N1 CN1 + ADD ANGLe N1 CN1 OCN1 + ADD ANGLe N1 CN1 CCN1 + ADD ANGLe CN1 CCN1 HC11 + ADD ANGLe CN1 CCN1 HC12 + ADD ANGLe CN1 CCN1 HC13 + ADD ANGLe HC11 CCN1 HC12 + ADD ANGLe HC11 CCN1 HC13 + ADD ANGLe HC12 CCN1 HC13 + + ! Improper angles for chirality of substituants + ADD IMPRoper H1 O5 C2 N1 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N1 C1 HN1 CN1 ! N planar in N-Acetyl group + ADD IMPRoper CN1 N1 CCN1 OCN1 ! C planar in N-Acetyl group + ADD IMPRoper OCN1 CN1 N1 HN1 ! N-H and C=O trans in N-Acetyl group +END + +PREsidue S1OH ! Sulphatation of the OH group of C1 + DELEte ATOM HO1 END + ADD ATOM SO1 TYPE=SUF CHARge= 0.520 END + ADD ATOM OS11 TYPE=OUF CHARge=-0.720 END + ADD ATOM OS12 TYPE=OUF CHARge=-0.720 END + ADD ATOM OS13 TYPE=OUF CHARge=-0.720 END + MODIfy ATOM C1 CHARge= 0.465 END + MODIfy ATOM O1 CHARge=-0.625 END + + ! Bonds + ADD BOND O1 SO1 + ADD BOND SO1 OS11 + ADD BOND SO1 OS12 + ADD BOND SO1 OS13 + + ! Angles + ADD ANGLe C1 O1 SO1 + ADD ANGLe O1 SO1 OS11 + ADD ANGLe O1 SO1 OS12 + ADD ANGLe O1 SO1 OS13 + ADD ANGLe OS11 SO1 OS12 + ADD ANGLe OS11 SO1 OS13 + ADD ANGLe OS12 SO1 OS13 +END + +PREsidue S2OH ! Sulphatation of the OH group of C2 + DELEte ATOM HO2 END + ADD ATOM SO2 TYPE=SUF CHARge= 0.520 END + ADD ATOM OS21 TYPE=OUF CHARge=-0.720 END + ADD ATOM OS22 TYPE=OUF CHARge=-0.720 END + ADD ATOM OS23 TYPE=OUF CHARge=-0.720 END + MODIfy ATOM C2 CHARge= 0.265 END + MODIfy ATOM O2 CHARge=-0.625 END + + ! Bonds + ADD BOND O2 SO2 + ADD BOND SO2 OS21 + ADD BOND SO2 OS22 + ADD BOND SO2 OS23 + + ! Angles + ADD ANGLe C2 O2 SO2 + ADD ANGLe O2 SO2 OS21 + ADD ANGLe O2 SO2 OS22 + ADD ANGLe O2 SO2 OS23 + ADD ANGLe OS21 SO2 OS22 + ADD ANGLe OS21 SO2 OS23 + ADD ANGLe OS22 SO2 OS23 +END + +PREsidue S3OH ! Sulphatation of the OH group of C3 + DELEte ATOM HO3 END + ADD ATOM SO3 TYPE=SUF CHARge= 0.520 END + ADD ATOM OS31 TYPE=OUF CHARge=-0.720 END + ADD ATOM OS32 TYPE=OUF CHARge=-0.720 END + ADD ATOM OS33 TYPE=OUF CHARge=-0.720 END + MODIfy ATOM C3 CHARge= 0.265 END + MODIfy ATOM O3 CHARge=-0.625 END + + ! Bonds + ADD BOND O3 SO3 + ADD BOND SO3 OS31 + ADD BOND SO3 OS32 + ADD BOND SO3 OS33 + + ! Angles + ADD ANGLe C3 O3 SO3 + ADD ANGLe O3 SO3 OS31 + ADD ANGLe O3 SO3 OS32 + ADD ANGLe O3 SO3 OS33 + ADD ANGLe OS31 SO3 OS32 + ADD ANGLe OS31 SO3 OS33 + ADD ANGLe OS32 SO3 OS33 +END + +PREsidue S4OH ! Sulphatation of the OH group of C4 + DELEte ATOM HO4 END + ADD ATOM SO4 TYPE=SUF CHARge= 0.520 END + ADD ATOM OS41 TYPE=OUF CHARge=-0.720 END + ADD ATOM OS42 TYPE=OUF CHARge=-0.720 END + ADD ATOM OS43 TYPE=OUF CHARge=-0.720 END + MODIfy ATOM C4 CHARge= 0.265 END + MODIfy ATOM O4 CHARge=-0.625 END + + ! Bonds + ADD BOND O4 SO4 + ADD BOND SO4 OS41 + ADD BOND SO4 OS42 + ADD BOND SO4 OS43 + + ! Angles + ADD ANGLe C4 O4 SO4 + ADD ANGLe O4 SO4 OS41 + ADD ANGLe O4 SO4 OS42 + ADD ANGLe O4 SO4 OS43 + ADD ANGLe OS41 SO4 OS42 + ADD ANGLe OS41 SO4 OS43 + ADD ANGLe OS42 SO4 OS43 +END + +PREsidue S6OH ! Sulphatation of the OH group of C6 + DELEte ATOM HO6 END + ADD ATOM SO6 TYPE=SUF CHARge= 0.520 END + ADD ATOM OS61 TYPE=OUF CHARge=-0.720 END + ADD ATOM OS62 TYPE=OUF CHARge=-0.720 END + ADD ATOM OS63 TYPE=OUF CHARge=-0.720 END + MODIfy ATOM C6 CHARge= 0.265 END + MODIfy ATOM O6 CHARge=-0.625 END + + ! Bonds + ADD BOND O6 SO6 + ADD BOND SO6 OS61 + ADD BOND SO6 OS62 + ADD BOND SO6 OS63 + + ! Angles + ADD ANGLe C6 O6 SO6 + ADD ANGLe O6 SO6 OS61 + ADD ANGLe O6 SO6 OS62 + ADD ANGLe O6 SO6 OS63 + ADD ANGLe OS61 SO6 OS62 + ADD ANGLe OS61 SO6 OS63 + ADD ANGLe OS62 SO6 OS63 +END + +PRESidue N1LF ! N-Acetylation of C1 (L sided) in a furanose + DELEte ATOM O1 END + DELEte ATOM HO1 END + ADD ATOM N1 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN1 TYPE=H CHARge= 0.250 END + ADD ATOM CN1 TYPE=C CHARge= 0.550 END + ADD ATOM OCN1 TYPE=O CHARge=-0.550 END + ADD ATOM CCN1 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC11 TYPE=H CHARge= 0.100 END + ADD ATOM HC12 TYPE=H CHARge= 0.100 END + ADD ATOM HC13 TYPE=H CHARge= 0.100 END + MODIfy ATOM C1 CHARge= 0.000 END + + ! Bonds + ADD BOND C1 N1 + ADD BOND N1 HN1 + ADD BOND N1 CN1 + ADD BOND CN1 OCN1 + ADD BOND CN1 CCN1 + ADD BOND CCN1 HC11 + ADD BOND CCN1 HC12 + ADD BOND CCN1 HC13 + + ! Angles + ADD ANGLe O4 C1 N1 + ADD ANGLe C2 C1 N1 + ADD ANGLe H1 C1 N1 + ADD ANGLe C1 N1 HN1 + ADD ANGLe C1 N1 CN1 + ADD ANGLe N1 CN1 OCN1 + ADD ANGLe N1 CN1 CCN1 + ADD ANGLe CN1 CCN1 HC11 + ADD ANGLe CN1 CCN1 HC12 + ADD ANGLe CN1 CCN1 HC13 + ADD ANGLe HC11 CCN1 HC12 + ADD ANGLe HC11 CCN1 HC13 + ADD ANGLe HC12 CCN1 HC13 + + ! Improper angles for chirality of substituants + ADD IMPRoper H1 C2 O4 N1 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N1 C1 HN1 CN1 ! N planar in N-Acetyl group + ADD IMPRoper CN1 N1 CCN1 OCN1 ! C planar in N-Acetyl group + ADD IMPRoper OCN1 CN1 N1 HN1 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue N1RF ! N-Acetylation of C1 (R sided) in a furanose + DELEte ATOM O1 END + DELEte ATOM HO1 END + ADD ATOM N1 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN1 TYPE=H CHARge= 0.250 END + ADD ATOM CN1 TYPE=C CHARge= 0.550 END + ADD ATOM OCN1 TYPE=O CHARge=-0.550 END + ADD ATOM CCN1 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC11 TYPE=H CHARge= 0.100 END + ADD ATOM HC12 TYPE=H CHARge= 0.100 END + ADD ATOM HC13 TYPE=H CHARge= 0.100 END + MODIfy ATOM C1 CHARge= 0.000 END + + ! Bonds + ADD BOND C1 N1 + ADD BOND N1 HN1 + ADD BOND N1 CN1 + ADD BOND CN1 OCN1 + ADD BOND CN1 CCN1 + ADD BOND CCN1 HC11 + ADD BOND CCN1 HC12 + ADD BOND CCN1 HC13 + + ! Angles + ADD ANGLe O4 C1 N1 + ADD ANGLe C2 C1 N1 + ADD ANGLe H1 C1 N1 + ADD ANGLe C1 N1 HN1 + ADD ANGLe C1 N1 CN1 + ADD ANGLe N1 CN1 OCN1 + ADD ANGLe N1 CN1 CCN1 + ADD ANGLe CN1 CCN1 HC11 + ADD ANGLe CN1 CCN1 HC12 + ADD ANGLe CN1 CCN1 HC13 + ADD ANGLe HC11 CCN1 HC12 + ADD ANGLe HC11 CCN1 HC13 + ADD ANGLe HC12 CCN1 HC13 + + ! Improper angles for chirality of substituants + ADD IMPRoper H1 O4 C2 N1 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N1 C1 HN1 CN1 ! N planar in N-Acetyl group + ADD IMPRoper CN1 N1 CCN1 OCN1 ! C planar in N-Acetyl group + ADD IMPRoper OCN1 CN1 N1 HN1 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue N1LQ ! N-Acetylation of C1 (L sided) in a pyranose + DELEte ATOM O1 END + DELEte ATOM HO1 END + ADD ATOM N1 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN1 TYPE=H CHARge= 0.250 END + ADD ATOM CN1 TYPE=C CHARge= 0.550 END + ADD ATOM OCN1 TYPE=O CHARge=-0.550 END + ADD ATOM CCN1 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC11 TYPE=H CHARge= 0.100 END + ADD ATOM HC12 TYPE=H CHARge= 0.100 END + ADD ATOM HC13 TYPE=H CHARge= 0.100 END + MODIfy ATOM C1 CHARge= 0.000 END + + ! Bonds + ADD BOND C1 N1 + ADD BOND N1 HN1 + ADD BOND N1 CN1 + ADD BOND CN1 OCN1 + ADD BOND CN1 CCN1 + ADD BOND CCN1 HC11 + ADD BOND CCN1 HC12 + ADD BOND CCN1 HC13 + + ! Angles + ADD ANGLe O5 C1 N1 + ADD ANGLe C2 C1 N1 + ADD ANGLe C11 C1 N1 + ADD ANGLe C1 N1 HN1 + ADD ANGLe C1 N1 CN1 + ADD ANGLe N1 CN1 OCN1 + ADD ANGLe N1 CN1 CCN1 + ADD ANGLe CN1 CCN1 HC11 + ADD ANGLe CN1 CCN1 HC12 + ADD ANGLe CN1 CCN1 HC13 + ADD ANGLe HC11 CCN1 HC12 + ADD ANGLe HC11 CCN1 HC13 + ADD ANGLe HC12 CCN1 HC13 + + ! Improper angles for chirality of substituants + ADD IMPRoper C11 C2 O5 N1 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N1 C1 HN1 CN1 ! N planar in N-Acetyl group + ADD IMPRoper CN1 N1 CCN1 OCN1 ! C planar in N-Acetyl group + ADD IMPRoper OCN1 CN1 N1 HN1 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue N1RQ ! N-Acetylation of C1 (R sided) in a pyranose + DELEte ATOM O1 END + DELEte ATOM HO1 END + ADD ATOM N1 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN1 TYPE=H CHARge= 0.250 END + ADD ATOM CN1 TYPE=C CHARge= 0.550 END + ADD ATOM OCN1 TYPE=O CHARge=-0.550 END + ADD ATOM CCN1 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC11 TYPE=H CHARge= 0.100 END + ADD ATOM HC12 TYPE=H CHARge= 0.100 END + ADD ATOM HC13 TYPE=H CHARge= 0.100 END + MODIfy ATOM C1 CHARge= 0.000 END + + ! Bonds + ADD BOND C1 N1 + ADD BOND N1 HN1 + ADD BOND N1 CN1 + ADD BOND CN1 OCN1 + ADD BOND CN1 CCN1 + ADD BOND CCN1 HC11 + ADD BOND CCN1 HC12 + ADD BOND CCN1 HC13 + + ! Angles + ADD ANGLe O5 C1 N1 + ADD ANGLe C2 C1 N1 + ADD ANGLe C11 C1 N1 + ADD ANGLe C1 N1 HN1 + ADD ANGLe C1 N1 CN1 + ADD ANGLe N1 CN1 OCN1 + ADD ANGLe N1 CN1 CCN1 + ADD ANGLe CN1 CCN1 HC11 + ADD ANGLe CN1 CCN1 HC12 + ADD ANGLe CN1 CCN1 HC13 + ADD ANGLe HC11 CCN1 HC12 + ADD ANGLe HC11 CCN1 HC13 + ADD ANGLe HC12 CCN1 HC13 + + ! Improper angles for chirality of substituants + ADD IMPRoper C11 O5 C2 N1 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N1 C1 HN1 CN1 ! N planar in N-Acetyl group + ADD IMPRoper CN1 N1 CCN1 OCN1 ! C planar in N-Acetyl group + ADD IMPRoper OCN1 CN1 N1 HN1 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue N1LG ! N-Acetylation of C1 (L sided) in a furanose + DELEte ATOM O1 END + DELEte ATOM HO1 END + ADD ATOM N1 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN1 TYPE=H CHARge= 0.250 END + ADD ATOM CN1 TYPE=C CHARge= 0.550 END + ADD ATOM OCN1 TYPE=O CHARge=-0.550 END + ADD ATOM CCN1 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC11 TYPE=H CHARge= 0.100 END + ADD ATOM HC12 TYPE=H CHARge= 0.100 END + ADD ATOM HC13 TYPE=H CHARge= 0.100 END + MODIfy ATOM C1 CHARge= 0.000 END + + ! Bonds + ADD BOND C1 N1 + ADD BOND N1 HN1 + ADD BOND N1 CN1 + ADD BOND CN1 OCN1 + ADD BOND CN1 CCN1 + ADD BOND CCN1 HC11 + ADD BOND CCN1 HC12 + ADD BOND CCN1 HC13 + + ! Angles + ADD ANGLe O4 C1 N1 + ADD ANGLe C2 C1 N1 + ADD ANGLe C11 C1 N1 + ADD ANGLe C1 N1 HN1 + ADD ANGLe C1 N1 CN1 + ADD ANGLe N1 CN1 OCN1 + ADD ANGLe N1 CN1 CCN1 + ADD ANGLe CN1 CCN1 HC11 + ADD ANGLe CN1 CCN1 HC12 + ADD ANGLe CN1 CCN1 HC13 + ADD ANGLe HC11 CCN1 HC12 + ADD ANGLe HC11 CCN1 HC13 + ADD ANGLe HC12 CCN1 HC13 + + ! Improper angles for chirality of substituants + ADD IMPRoper C11 C2 O4 N1 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N1 C1 HN1 CN1 ! N planar in N-Acetyl group + ADD IMPRoper CN1 N1 CCN1 OCN1 ! C planar in N-Acetyl group + ADD IMPRoper OCN1 CN1 N1 HN1 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue N1RG ! N-Acetylation of C1 (R sided) in a furanose + DELEte ATOM O1 END + DELEte ATOM HO1 END + ADD ATOM N1 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN1 TYPE=H CHARge= 0.250 END + ADD ATOM CN1 TYPE=C CHARge= 0.550 END + ADD ATOM OCN1 TYPE=O CHARge=-0.550 END + ADD ATOM CCN1 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC11 TYPE=H CHARge= 0.100 END + ADD ATOM HC12 TYPE=H CHARge= 0.100 END + ADD ATOM HC13 TYPE=H CHARge= 0.100 END + MODIfy ATOM C1 CHARge= 0.000 END + + ! Bonds + ADD BOND C1 N1 + ADD BOND N1 HN1 + ADD BOND N1 CN1 + ADD BOND CN1 OCN1 + ADD BOND CN1 CCN1 + ADD BOND CCN1 HC11 + ADD BOND CCN1 HC12 + ADD BOND CCN1 HC13 + + ! Angles + ADD ANGLe O4 C1 N1 + ADD ANGLe C2 C1 N1 + ADD ANGLe C11 C1 N1 + ADD ANGLe C1 N1 HN1 + ADD ANGLe C1 N1 CN1 + ADD ANGLe N1 CN1 OCN1 + ADD ANGLe N1 CN1 CCN1 + ADD ANGLe CN1 CCN1 HC11 + ADD ANGLe CN1 CCN1 HC12 + ADD ANGLe CN1 CCN1 HC13 + ADD ANGLe HC11 CCN1 HC12 + ADD ANGLe HC11 CCN1 HC13 + ADD ANGLe HC12 CCN1 HC13 + + ! Improper angles for chirality of substituants + ADD IMPRoper C11 O4 C2 N1 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N1 C1 HN1 CN1 ! N planar in N-Acetyl group + ADD IMPRoper CN1 N1 CCN1 OCN1 ! C planar in N-Acetyl group + ADD IMPRoper OCN1 CN1 N1 HN1 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue N2L ! N-Acetylation of C2 (L sided) + DELEte ATOM O2 END + DELEte ATOM HO2 END + ADD ATOM N2 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN2 TYPE=H CHARge= 0.250 END + ADD ATOM CN2 TYPE=C CHARge= 0.550 END + ADD ATOM OCN2 TYPE=O CHARge=-0.550 END + ADD ATOM CCN2 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC21 TYPE=H CHARge= 0.100 END + ADD ATOM HC22 TYPE=H CHARge= 0.100 END + ADD ATOM HC23 TYPE=H CHARge= 0.100 END + MODIfy ATOM C2 CHARge= 0.000 END + + ! Bonds + ADD BOND C2 N2 + ADD BOND N2 HN2 + ADD BOND N2 CN2 + ADD BOND CN2 OCN2 + ADD BOND CN2 CCN2 + ADD BOND CCN2 HC21 + ADD BOND CCN2 HC22 + ADD BOND CCN2 HC23 + + ! Angles + ADD ANGLe C1 C2 N2 + ADD ANGLe C3 C2 N2 + ADD ANGLe H2 C2 N2 + ADD ANGLe C2 N2 HN2 + ADD ANGLe C2 N2 CN2 + ADD ANGLe N2 CN2 OCN2 + ADD ANGLs N2 CN2 CCN2 + ADD ANGLe CN2 CCN2 HC21 + ADD ANGLe CN2 CCN2 HC22 + ADD ANGLe CN2 CCN2 HC23 + ADD ANGLe HC21 CCN2 HC22 + ADD ANGLe HC21 CCN2 HC23 + ADD ANGLe HC22 CCN2 HC23 + + ! Improper angles for chirality of substituants + ADD IMPRoper H2 C3 C1 N2 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N2 C2 HN2 CN2 ! N planar in N-Acetyl group + ADD IMPRoper CN2 N2 CCN2 OCN2 ! C planar in N-Acetyl group + ADD IMPRoper OCN2 CN2 N2 HN2 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue NS2L ! N-Acetylation of C2 (L sided) + DELEte ATOM O2 END + DELEte ATOM HO2 END + ADD ATOM N2 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN2 TYPE=H CHARge= 0.250 END + ADD ATOM SN2 TYPE=SUF CHARge= 1.160 END + ADD ATOM OS21 TYPE=OUF CHARge=-0.720 END + ADD ATOM OS22 TYPE=OUF CHARge=-0.720 END + ADD ATOM OS23 TYPE=OUF CHARge=-0.720 END + MODIfy ATOM C2 CHARge= 0.000 END + + ! Bonds + ADD BOND C2 N2 + ADD BOND N2 HN2 + ADD BOND N2 SN2 + ADD BOND SN2 OS21 + ADD BOND SN2 OS22 + ADD BOND SN2 OS23 + + ! Angles + ADD ANGLe C1 C2 N2 + ADD ANGLe C3 C2 N2 + ADD ANGLe C2 N2 HN2 + ADD ANGLe C2 N2 SN2 + ADD ANGLe N2 SN2 OS21 + ADD ANGLe N2 SN2 OS22 + ADD ANGLe N2 SN2 OS23 + ADD ANGLe OS21 SN2 OS22 + ADD ANGLe OS21 SN2 OS23 + ADD ANGLe OS22 SN2 OS23 + + ! Improper angles for chirality of substituants + ADD IMPRoper H2 C1 C3 N2 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N2 C2 HN2 SN2 ! N planar in N-Acetyl group +END + +PRESidue N2R ! N-Acetylation of C2 (R sided) + DELEte ATOM O2 END + DELEte ATOM HO2 END + ADD ATOM N2 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN2 TYPE=H CHARge= 0.250 END + ADD ATOM CN2 TYPE=C CHARge= 0.550 END + ADD ATOM OCN2 TYPE=O CHARge=-0.550 END + ADD ATOM CCN2 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC21 TYPE=H CHARge= 0.100 END + ADD ATOM HC22 TYPE=H CHARge= 0.100 END + ADD ATOM HC23 TYPE=H CHARge= 0.100 END + MODIfy ATOM C2 CHARge= 0.000 END + + ! Bonds + ADD BOND C2 N2 + ADD BOND N2 HN2 + ADD BOND N2 CN2 + ADD BOND CN2 OCN2 + ADD BOND CN2 CCN2 + ADD BOND CCN2 HC21 + ADD BOND CCN2 HC22 + ADD BOND CCN2 HC23 + + ! Angles + ADD ANGLe C1 C2 N2 + ADD ANGLe C3 C2 N2 + ADD ANGLe H2 C2 N2 + ADD ANGLe C2 N2 HN2 + ADD ANGLe C2 N2 CN2 + ADD ANGLe N2 CN2 OCN2 + ADD ANGLe N2 CN2 CCN2 + ADD ANGLe CN2 CCN2 HC21 + ADD ANGLe CN2 CCN2 HC22 + ADD ANGLe CN2 CCN2 HC23 + ADD ANGLe HC21 CCN2 HC22 + ADD ANGLe HC21 CCN2 HC23 + ADD ANGLe HC22 CCN2 HC23 + + ! Improper angles for chirality of substituants + ADD IMPRoper H2 C1 C3 N2 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N2 C2 HN2 CN2 ! N planar in N-Acetyl group + ADD IMPRoper CN2 N2 CCN2 OCN2 ! C planar in N-Acetyl group + ADD IMPRoper OCN2 CN2 N2 HN2 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue N3L ! N-Acetylation of C3 (L sided) + DELEte ATOM O3 END + DELEte ATOM HO3 END + ADD ATOM N3 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN3 TYPE=H CHARge= 0.250 END + ADD ATOM CN3 TYPE=C CHARge= 0.550 END + ADD ATOM OCN3 TYPE=O CHARge=-0.550 END + ADD ATOM CCN3 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC31 TYPE=H CHARge= 0.100 END + ADD ATOM HC32 TYPE=H CHARge= 0.100 END + ADD ATOM HC33 TYPE=H CHARge= 0.100 END + MODIfy ATOM C3 CHARge= 0.000 END + + ! Bonds + ADD BOND C3 N3 + ADD BOND N3 HN3 + ADD BOND N3 CN3 + ADD BOND CN3 OCN3 + ADD BOND CN3 CCN3 + ADD BOND CCN3 HC31 + ADD BOND CCN3 HC32 + ADD BOND CCN3 HC33 + + ! Angles + ADD ANGLe C2 C3 N3 + ADD ANGLe C4 C3 N3 + ADD ANGLe H3 C3 N3 + ADD ANGLe C3 N3 HN3 + ADD ANGLe C3 N3 CN3 + ADD ANGLe N3 CN3 OCN3 + ADD ANGLe N3 CN3 CCN3 + ADD ANGLe CN3 CCN3 HC31 + ADD ANGLe CN3 CCN3 HC32 + ADD ANGLe CN3 CCN3 HC33 + ADD ANGLe HC31 CCN3 HC32 + ADD ANGLe HC31 CCN3 HC33 + ADD ANGLe HC32 CCN3 HC33 + + ! Improper angles for chirality of substituants + ADD IMPRoper H3 C4 C2 N3 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N3 C3 HN3 CN3 ! N planar in N-Acetyl group + ADD IMPRoper CN3 N3 CCN3 OCN3 ! C planar in N-Acetyl group + ADD IMPRoper OCN3 CN3 N3 HN3 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue N3R ! N-Acetylation of C3 (R sided) + DELEte ATOM O3 END + DELEte ATOM HO3 END + ADD ATOM N3 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN3 TYPE=H CHARge= 0.250 END + ADD ATOM CN3 TYPE=C CHARge= 0.550 END + ADD ATOM OCN3 TYPE=O CHARge=-0.550 END + ADD ATOM CCN3 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC31 TYPE=H CHARge= 0.100 END + ADD ATOM HC32 TYPE=H CHARge= 0.100 END + ADD ATOM HC33 TYPE=H CHARge= 0.100 END + MODIfy ATOM C3 CHARge= 0.000 END + + ! Bonds + ADD BOND C3 N3 + ADD BOND N3 HN3 + ADD BOND N3 CN3 + ADD BOND CN3 OCN3 + ADD BOND CN3 CCN3 + ADD BOND CCN3 HC31 + ADD BOND CCN3 HC32 + ADD BOND CCN3 HC33 + + ! Angles + ADD ANGLe C2 C3 N3 + ADD ANGLe C4 C3 N3 + ADD ANGLe H3 C3 N3 + ADD ANGLe C3 N3 HN3 + ADD ANGLe C3 N3 CN3 + ADD ANGLe N3 CN3 OCN3 + ADD ANGLe N3 CN3 CCN3 + ADD ANGLe CN3 CCN3 HC31 + ADD ANGLe CN3 CCN3 HC32 + ADD ANGLe CN3 CCN3 HC33 + ADD ANGLe HC31 CCN3 HC32 + ADD ANGLe HC31 CCN3 HC33 + ADD ANGLe HC32 CCN3 HC33 + + ! Improper angles for chirality of substituants + ADD IMPRoper H3 C2 C4 N3 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N3 C3 HN3 CN3 ! N planar in N-Acetyl group + ADD IMPRoper CN3 N3 CCN3 OCN3 ! C planar in N-Acetyl group + ADD IMPRoper OCN3 CN3 N3 HN3 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue N4L ! N-Acetylation of C4 (L sided) + DELEte ATOM O4 END + DELEte ATOM HO4 END + ADD ATOM N4 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN4 TYPE=H CHARge= 0.250 END + ADD ATOM CN4 TYPE=C CHARge= 0.550 END + ADD ATOM OCN4 TYPE=O CHARge=-0.550 END + ADD ATOM CCN4 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC41 TYPE=H CHARge= 0.100 END + ADD ATOM HC42 TYPE=H CHARge= 0.100 END + ADD ATOM HC43 TYPE=H CHARge= 0.100 END + MODIfy ATOM C4 CHARge= 0.000 END + + ! Bonds + ADD BOND C4 N4 + ADD BOND N4 HN4 + ADD BOND N4 CN4 + ADD BOND CN4 OCN4 + ADD BOND CN4 CCN4 + ADD BOND CCN4 HC41 + ADD BOND CCN4 HC42 + ADD BOND CCN3 HC33 + + ! Angles + ADD ANGLe C3 C4 N4 + ADD ANGLe C5 C4 N4 + ADD ANGLe H4 C4 N4 + ADD ANGLe C4 N4 HN4 + ADD ANGLe C4 N4 CN4 + ADD ANGLe N4 CN4 OCN4 + ADD ANGLe N4 CN4 CCN4 + ADD ANGLe CN4 CCN4 HC41 + ADD ANGLe CN4 CCN4 HC42 + ADD ANGLe CN4 CCN4 HC43 + ADD ANGLe HC41 CCN4 HC42 + ADD ANGLe HC41 CCN4 HC43 + ADD ANGLe HC42 CCN4 HC43 + + ! Improper angles for chirality of substituants + ADD IMPRoper H4 C5 C3 N4 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N4 C4 HN4 CN4 ! N planar in N-Acetyl group + ADD IMPRoper CN4 N4 CCN4 OCN4 ! C planar in N-Acetyl group + ADD IMPRoper OCN4 CN4 N4 HN4 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue N4R ! N-Acetylation of C4 (R sided) + DELEte ATOM O4 END + DELEte ATOM HO4 END + ADD ATOM N4 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN4 TYPE=H CHARge= 0.250 END + ADD ATOM CN4 TYPE=C CHARge= 0.550 END + ADD ATOM OCN4 TYPE=O CHARge=-0.550 END + ADD ATOM CCN4 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC41 TYPE=H CHARge= 0.100 END + ADD ATOM HC42 TYPE=H CHARge= 0.100 END + ADD ATOM HC43 TYPE=H CHARge= 0.100 END + MODIfy ATOM C4 CHARge= 0.000 END + + ! Bonds + ADD BOND C4 N4 + ADD BOND N4 HN4 + ADD BOND N4 CN4 + ADD BOND CN4 OCN4 + ADD BOND CN4 CCN4 + ADD BOND CCN4 HC41 + ADD BOND CCN4 HC42 + ADD BOND CCN4 HC43 + + ! Angles + ADD ANGLe C3 C4 N4 + ADD ANGLe C5 C4 N4 + ADD ANGLe H4 C4 N4 + ADD ANGLe C4 N4 HN4 + ADD ANGLe C4 N4 CN4 + ADD ANGLe N4 CN4 OCN4 + ADD ANGLe N4 CN4 CCN4 + ADD ANGLe CN4 CCN4 HC41 + ADD ANGLe CN4 CCN4 HC42 + ADD ANGLe CN4 CCN4 HC43 + ADD ANGLe HC41 CCN4 HC42 + ADD ANGLe HC41 CCN4 HC43 + ADD ANGLe HC42 CCN4 HC43 + + ! Improper angles for chirality of substituants + ADD IMPRoper H4 C3 C5 N4 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N4 C4 HN4 CN4 ! N planar in N-Acetyl group + ADD IMPRoper CN4 N4 CCN4 OCN4 ! C planar in N-Acetyl group + ADD IMPRoper OCN4 CN4 N4 HN4 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue C5LN ! N-Acetylation of C4 (O4 L sided) in a furanose + ! For this patch, C4 is in the ring and C5 is removed + ! The charge of C4 is brought to 0.200 + ! To compensate the charged N-Ac group + DELEte ATOM C5 END + DELEte ATOM O5 END + DELEte ATOM HO5 END + DELEte ATOM H51 END + DELEte ATOM H52 END + ADD ATOM N4 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN4 TYPE=H CHARge= 0.250 END + ADD ATOM CN4 TYPE=C CHARge= 0.550 END + ADD ATOM OCN4 TYPE=O CHARge=-0.550 END + ADD ATOM CCN4 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC41 TYPE=H CHARge= 0.100 END + ADD ATOM HC42 TYPE=H CHARge= 0.100 END + ADD ATOM HC43 TYPE=H CHARge= 0.100 END + MODIfy ATOM C4 CHARge= 0.200 END + + ! Bonds + ADD BOND C4 N4 + ADD BOND N4 HN4 + ADD BOND N4 CN4 + ADD BOND CN4 OCN4 + ADD BOND CN4 CCN4 + ADD BOND CCN4 HC41 + ADD BOND CCN4 HC42 + ADD BOND CCN4 HC43 + + ! Angles + ADD ANGLe C3 C4 N4 + ADD ANGLe O4 C4 N4 + ADD ANGLe H4 C4 N4 + ADD ANGLe C4 N4 HN4 + ADD ANGLe C4 N4 CN4 + ADD ANGLe N4 CN4 OCN4 + ADD ANGLe N4 CN4 CCN4 + ADD ANGLe CN4 CCN4 HC41 + ADD ANGLe CN4 CCN4 HC42 + ADD ANGLe CN4 CCN4 HC43 + ADD ANGLe HC41 CCN4 HC42 + ADD ANGLe HC41 CCN4 HC43 + ADD ANGLe HC42 CCN4 HC43 + + ! Improper angles for chirality of substituants + ADD IMPRoper H4 O4 C3 N4 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N4 C4 HN4 CN4 ! N planar in N-Acetyl group + ADD IMPRoper CN4 N4 CCN4 OCN4 ! C planar in N-Acetyl group + ADD IMPRoper OCN4 CN4 N4 HN4 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue C5RN ! N-Acetylation of C4 (O4 R sided) in a furanose + ! For this patch, C4 is in the ring and C5 is removed + ! The charge of C4 is brought to 0.200 + ! To compensate the charged N-Ac group + DELEte ATOM C5 END + DELEte ATOM O5 END + DELEte ATOM HO5 END + DELEte ATOM H51 END + DELEte ATOM H52 END + ADD ATOM N4 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN4 TYPE=H CHARge= 0.250 END + ADD ATOM CN4 TYPE=C CHARge= 0.550 END + ADD ATOM OCN4 TYPE=O CHARge=-0.550 END + ADD ATOM CCN4 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC41 TYPE=H CHARge= 0.100 END + ADD ATOM HC42 TYPE=H CHARge= 0.100 END + ADD ATOM HC43 TYPE=H CHARge= 0.100 END + MODIfy ATOM C4 CHARge= 0.200 END + + ! Bonds + ADD BOND C4 N4 + ADD BOND N4 HN4 + ADD BOND N4 CN4 + ADD BOND CN4 OCN4 + ADD BOND CN4 CCN4 + ADD BOND CCN4 HC41 + ADD BOND CCN4 HC42 + ADD BOND CCN4 HC43 + + ! Angles + ADD ANGLe C3 C4 N4 + ADD ANGLe O4 C4 N4 + ADD ANGLe H4 C4 N4 + ADD ANGLe C4 N4 HN4 + ADD ANGLe C4 N4 CN4 + ADD ANGLe N4 CN4 OCN4 + ADD ANGLe N4 CN4 CCN4 + ADD ANGLe CN4 CCN4 HC41 + ADD ANGLe CN4 CCN4 HC42 + ADD ANGLe CN4 CCN4 HC43 + ADD ANGLe HC41 CCN4 HC42 + ADD ANGLe HC41 CCN4 HC43 + ADD ANGLe HC42 CCN4 HC43 + + ! Improper angles for chirality of substituants + ADD IMPRoper H4 C3 O4 N4 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N4 C4 HN4 CN4 ! N planar in N-Acetyl group + ADD IMPRoper CN4 N4 CCN4 OCN4 ! C planar in N-Acetyl group + ADD IMPRoper OCN4 CN4 N4 HN4 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue C6LN ! N-Acetylation of C5 (O5 L sided) in a pyranose + ! For this patch, C5 is in the ring and C6 is removed + ! The charge of C5 is brought to 0.200 + ! To compensate the charged N-Ac group + DELEte ATOM C6 END + DELEte ATOM O6 END + DELEte ATOM HO6 END + DELEte ATOM H61 END + DELEte ATOM H62 END + ADD ATOM N5 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN5 TYPE=H CHARge= 0.250 END + ADD ATOM CN5 TYPE=C CHARge= 0.550 END + ADD ATOM OCN5 TYPE=O CHARge=-0.550 END + ADD ATOM CCN5 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC51 TYPE=H CHARge= 0.100 END + ADD ATOM HC52 TYPE=H CHARge= 0.100 END + ADD ATOM HC53 TYPE=H CHARge= 0.100 END + MODIfy ATOM C5 CHARge= 0.200 END + + ! Bonds + ADD BOND C5 N5 + ADD BOND N5 HN5 + ADD BOND N5 CN5 + ADD BOND CN5 OCN5 + ADD BOND CN5 CCN5 + ADD BOND CCN5 HC51 + ADD BOND CCN5 HC52 + ADD BOND CCN5 HC53 + + ! Angles + ADD ANGLe C4 C5 N5 + ADD ANGLe O5 C5 N5 + ADD ANGLe H5 C5 N5 + ADD ANGLe C5 N5 HN5 + ADD ANGLe C5 N5 CN5 + ADD ANGLe N5 CN5 OCN5 + ADD ANGLe N5 CN5 CCN5 + ADD ANGLe CN5 CCN5 HC51 + ADD ANGLe CN5 CCN5 HC52 + ADD ANGLe CN5 CCN5 HC53 + ADD ANGLe HC51 CCN5 HC52 + ADD ANGLe HC51 CCN5 HC53 + ADD ANGLe HC52 CCN5 HC53 + + ! Improper angles for chirality of substituants + ADD IMPRoper H5 O5 C4 N5 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N5 C5 HN5 CN5 ! N planar in N-Acetyl group + ADD IMPRoper CN5 N5 CCN5 OCN5 ! C planar in N-Acetyl group + ADD IMPRoper OCN5 CN5 N5 HN5 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue C6RN ! N-Acetylation of C5 (O5 R sided) in a pyranose + ! For this patch, C5 is in the ring and C6 is removed + ! The charge of C5 is brought to 0.200 + ! To compensate the charged N-Ac group + DELEte ATOM C6 END + DELEte ATOM O6 END + DELEte ATOM HO6 END + DELEte ATOM H61 END + DELEte ATOM H62 END + ADD ATOM N5 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN5 TYPE=H CHARge= 0.250 END + ADD ATOM CN5 TYPE=C CHARge= 0.550 END + ADD ATOM OCN5 TYPE=O CHARge=-0.550 END + ADD ATOM CCN5 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC51 TYPE=H CHARge= 0.100 END + ADD ATOM HC52 TYPE=H CHARge= 0.100 END + ADD ATOM HC53 TYPE=H CHARge= 0.100 END + MODIfy ATOM C5 CHARge= 0.200 END + + ! Bonds + ADD BOND C5 N5 + ADD BOND N5 HN5 + ADD BOND N5 CN5 + ADD BOND CN5 OCN5 + ADD BOND CN5 CCN5 + ADD BOND CCN5 HC51 + ADD BOND CCN5 HC52 + ADD BOND CCN5 HC53 + + ! Angles + ADD ANGLe C4 C5 N5 + ADD ANGLe O5 C5 N5 + ADD ANGLe H5 C5 N5 + ADD ANGLe C5 N5 HN5 + ADD ANGLe C5 N5 CN5 + ADD ANGLe N5 CN5 OCN5 + ADD ANGLe N5 CN5 CCN5 + ADD ANGLe CN5 CCN5 HC51 + ADD ANGLe CN5 CCN5 HC52 + ADD ANGLe CN5 CCN5 HC53 + ADD ANGLe HC51 CCN5 HC52 + ADD ANGLe HC51 CCN5 HC53 + ADD ANGLe HC52 CCN5 HC53 + + ! Improper angles for chirality of substituants + ADD IMPRoper H5 C4 O5 N5 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N5 C5 HN5 CN5 ! N planar in N-Acetyl group + ADD IMPRoper CN5 N5 CCN5 OCN5 ! C planar in N-Acetyl group + ADD IMPRoper OCN5 CN5 N5 HN5 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue N5L6 ! N-Acetylation of C5 (O5 in L position) + ! For this patch, there C6 does exist(Furanose with 6 Carbons) + ! C5 and C6 are out of the ring. + DELEte ATOM O5 END + DELEte ATOM HO5 END + ADD ATOM N5 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN5 TYPE=H CHARge= 0.250 END + ADD ATOM CN5 TYPE=C CHARge= 0.550 END + ADD ATOM OCN5 TYPE=O CHARge=-0.550 END + ADD ATOM CCN5 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC51 TYPE=H CHARge= 0.100 END + ADD ATOM HC52 TYPE=H CHARge= 0.100 END + ADD ATOM HC53 TYPE=H CHARge= 0.100 END + MODIfy ATOM C5 CHARge=-0.100 END + + ! Bonds + ADD BOND C5 N5 + ADD BOND N5 HN5 + ADD BOND N5 CN5 + ADD BOND CN5 OCN5 + ADD BOND CN5 CCN5 + ADD BOND CCN5 HC51 + ADD BOND CCN5 HC52 + ADD BOND CCN5 HC53 + + ! Angles + ADD ANGLe C4 C5 N5 + ADD ANGLe H51 C5 N5 + ADD ANGLe H52 C5 N5 + ADD ANGLe C5 N5 HN5 + ADD ANGLe C5 N5 CN5 + ADD ANGLe N5 CN5 OCN5 + ADD ANGLe N5 CN5 CCN5 + ADD ANGLe CN5 CCN5 HC51 + ADD ANGLe CN5 CCN5 HC52 + ADD ANGLe CN5 CCN5 HC53 + ADD ANGLe HC51 CCN5 HC52 + ADD ANGLe HC51 CCN5 HC53 + ADD ANGLe HC52 CCN5 HC53 + + ! Improper angles for chirality of substituants + ADD IMPRoper H5 C4 N5 C6 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N5 C5 HN5 CN5 ! N planar in N-Acetyl group + ADD IMPRoper CN5 N5 CCN5 OCN5 ! C planar in N-Acetyl group + ADD IMPRoper OCN5 CN5 N5 HN5 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue N5R6 ! N-Acetylation of C5 (O5 in R position) + ! For this patch, C6 does exist (Furanose with 6 Carbons) + ! C5 and C6 are out of the ring. + DELEte ATOM O5 END + DELEte ATOM HO5 END + ADD ATOM N5 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN5 TYPE=H CHARge= 0.250 END + ADD ATOM CN5 TYPE=C CHARge= 0.550 END + ADD ATOM OCN5 TYPE=O CHARge=-0.550 END + ADD ATOM CCN5 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC51 TYPE=H CHARge= 0.100 END + ADD ATOM HC52 TYPE=H CHARge= 0.100 END + ADD ATOM HC53 TYPE=H CHARge= 0.100 END + MODIfy ATOM C5 CHARge=-0.100 END + + ! Bonds + ADD BOND C5 N5 + ADD BOND N5 HN5 + ADD BOND N5 CN5 + ADD BOND CN5 OCN5 + ADD BOND CN5 CCN5 + ADD BOND CCN5 HC51 + ADD BOND CCN5 HC52 + ADD BOND CCN5 HC53 + + ! Angles + ADD ANGLe C4 C5 N5 + ADD ANGLe H5 C5 N5 + ADD ANGLe C5 N5 HN5 + ADD ANGLe C5 N5 CN5 + ADD ANGLe N5 CN5 OCN5 + ADD ANGLe N5 CN5 CCN5 + ADD ANGLe CN5 CCN5 HC51 + ADD ANGLe CN5 CCN5 HC52 + ADD ANGLe CN5 CCN5 HC53 + ADD ANGLe HC51 CCN5 HC52 + ADD ANGLe HC51 CCN5 HC53 + ADD ANGLe HC52 CCN5 HC53 + + ! Improper angles for chirality of substituants + ADD IMPRoper H5 N5 C4 C6 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N5 C5 HN5 CN5 ! N planar in N-Acetyl group + ADD IMPRoper CN5 N5 CCN5 OCN5 ! C planar in N-Acetyl group + ADD IMPRoper OCN5 CN5 N5 HN5 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue N5 ! N-Acetylation of C5 + ! For this patch, there is NO C6 (Furanose with 5 Carbons) + ! C5 is out of the ring and bears 1 OH and 2 H. + DELEte ATOM O5 END + DELEte ATOM HO5 END + ADD ATOM N5 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN5 TYPE=H CHARge= 0.250 END + ADD ATOM CN5 TYPE=C CHARge= 0.550 END + ADD ATOM OCN5 TYPE=O CHARge=-0.550 END + ADD ATOM CCN5 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC51 TYPE=H CHARge= 0.100 END + ADD ATOM HC52 TYPE=H CHARge= 0.100 END + ADD ATOM HC53 TYPE=H CHARge= 0.100 END + MODIfy ATOM C5 CHARge=-0.100 END + + ! Bonds + ADD BOND C5 N5 + ADD BOND N5 HN5 + ADD BOND N5 CN5 + ADD BOND CN5 OCN5 + ADD BOND CN5 CCN5 + ADD BOND CCN5 HC51 + ADD BOND CCN5 HC52 + ADD BOND CCN5 HC53 + + ! Angles + ADD ANGLe C4 C5 N5 + ADD ANGLe H51 C5 N5 + ADD ANGLe H52 C5 N5 + ADD ANGLe C5 N5 HN5 + ADD ANGLe C5 N5 CN5 + ADD ANGLe N5 CN5 OCN5 + ADD ANGLe N5 CN5 CCN5 + ADD ANGLe CN5 CCN5 HC51 + ADD ANGLe CN5 CCN5 HC52 + ADD ANGLe CN5 CCN5 HC53 + ADD ANGLe HC51 CCN5 HC52 + ADD ANGLe HC51 CCN5 HC53 + ADD ANGLe HC52 CCN5 HC53 + + ! Improper angles for chirality of substituants + ADD IMPRoper H51 H52 C4 N5 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N5 C5 HN5 CN5 ! N planar in N-Acetyl group + ADD IMPRoper CN5 N5 CCN5 OCN5 ! C planar in N-Acetyl group + ADD IMPRoper OCN5 CN5 N5 HN5 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue N6 ! N-Acetylation of C6 + ! For this patch, C6 is out of the ring and bears 1 OH and 2 H. + DELEte ATOM O6 END + DELEte ATOM HO6 END + ADD ATOM N6 TYPE=NH1 CHARge=-0.350 END + ADD ATOM HN6 TYPE=H CHARge= 0.250 END + ADD ATOM CN6 TYPE=C CHARge= 0.550 END + ADD ATOM OCN6 TYPE=O CHARge=-0.550 END + ADD ATOM CCN6 TYPE=CH3E CHARge=-0.300 END + ADD ATOM HC61 TYPE=H CHARge= 0.100 END + ADD ATOM HC62 TYPE=H CHARge= 0.100 END + ADD ATOM HC63 TYPE=H CHARge= 0.100 END + MODIfy ATOM C6 CHARge=-0.100 END + + ! Bonds + ADD BOND C6 N6 + ADD BOND N6 HN6 + ADD BOND N6 CN6 + ADD BOND CN6 OCN6 + ADD BOND CN6 CCN6 + ADD BOND CCN6 HC61 + ADD BOND CCN6 HC62 + ADD BOND CCN6 HC63 + + ! Angles + ADD ANGLe C5 C6 N6 + ADD ANGLe H61 C6 N6 + ADD ANGLe H62 C6 N6 + ADD ANGLe C6 N6 HN6 + ADD ANGLe C6 N6 CN6 + ADD ANGLe N6 CN6 OCN6 + ADD ANGLe N6 CN6 CCN6 + ADD ANGLe CCN6 CN6 OCN6 + ADD ANGLe CN6 CCN6 HC61 + ADD ANGLe CN6 CCN6 HC62 + ADD ANGLe CN6 CCN6 HC63 + ADD ANGLe HC61 CCN6 HC62 + ADD ANGLe HC61 CCN6 HC63 + ADD ANGLe HC62 CCN6 HC63 + + ! Improper angles for chirality of substituants + ADD IMPRoper H61 H62 C5 N6 + + ! Improper angles for maintenance of the N-Acetyl group + ADD IMPRoper N6 C6 HN6 CN6 ! N planar in N-Acetyl group + ADD IMPRoper CN6 N6 CCN6 OCN6 ! C planar in N-Acetyl group + ADD IMPRoper OCN6 CN6 N6 HN6 ! N-H and C=O trans in N-Acetyl group +END + +PRESidue C6Ca ! The C6(OH)H is replaced by a Carboxylique group + DELEte ATOM O6 END + DELEte ATOM HO6 END + DELEte ATOM H61 END + DELEte ATOM H62 END + ADD ATOM O61 TYPE=OC CHARge=-0.800 END + ADD ATOM O62 TYPE=OC CHARge=-0.800 END + MODIfy ATOM C6 TYPE=C CHARge= 0.700 END + + ! Bonds + ADD BOND C6 O61 + ADD BOND C6 O62 + + ! Angles + ADD ANGLe C5 C6 O61 + ADD ANGLe C5 C6 O62 + + ! Improper angle for planar C6 of the carboxyl group + IMPRoper C6 C5 O62 O61 ! Carboxylic group +END + +!**************************************************! +!* *! +!* SOME PATCHES TO LINK MONOSACCHARIDES *! +!* *! +!**************************************************! + +PRESidue 1LP1 ! (1,1) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO1 END + MODIfy ATOM +O1 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C1 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O1 + + ADD ANGle +C1 +O1 -C1 + ADD ANGle +O1 -C1 -H1 + ADD ANGle +O1 -C1 -O5 + ADD ANGle +O1 -C1 -C2 + + ADD IMPRoper -H1 -C2 -O5 +O1 +END + +PRESidue 1RP1 ! (1,1) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO1 END + MODIfy ATOM +O1 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C1 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O1 + + ADD ANGle +C1 +O1 -C1 + ADD ANGle +O1 -C1 -H1 + ADD ANGle +O1 -C1 -O5 + ADD ANGle +O1 -C1 -C2 + + ADD IMPRoper -H1 -O5 -C2 +O1 +END + +PRESidue 1LF1 ! (1,1) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO1 END + MODIfy ATOM +O1 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C1 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O1 + + ADD ANGle +C1 +O1 -C1 + ADD ANGle +O1 -C1 -H1 + ADD ANGle +O1 -C1 -O4 + ADD ANGle +O1 -C1 -C2 + + ADD IMPRoper -H1 -C2 -O4 +O1 +END + +PRESidue 1RF1 ! (1,1) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO1 END + MODIfy ATOM +O1 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C1 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O1 + + ADD ANGle +C1 +O1 -C1 + ADD ANGle +O1 -C1 -H1 + ADD ANGle +O1 -C1 -O4 + ADD ANGle +O1 -C1 -C2 + + ADD IMPRoper -H1 -O4 -C2 +O1 +END + +PRESidue 1LP2 ! (1,2) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO2 END + MODIfy ATOM +O2 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C2 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O2 + + ADD ANGle +C2 +O2 -C1 + ADD ANGle +O2 -C1 -H1 + ADD ANGle +O2 -C1 -O5 + ADD ANGle +O2 -C1 -C2 + + ADD IMPRoper -H1 -C2 -O5 +O2 +END + +PRESidue 1RP2 ! (1,2) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO2 END + MODIfy ATOM +O2 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C2 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O2 + + ADD ANGle +C2 +O2 -C1 + ADD ANGle +O2 -C1 -H1 + ADD ANGle +O2 -C1 -O5 + ADD ANGle +O2 -C1 -C2 + + ADD IMPRoper -H1 -O5 -C2 +O2 +END + +PRESidue 1LF2 ! (1,2) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO2 END + MODIfy ATOM +O2 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C2 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O2 + + ADD ANGle +C2 +O2 -C1 + ADD ANGle +O2 -C1 -H1 + ADD ANGle +O2 -C1 -O4 + ADD ANGle +O2 -C1 -C2 + + ADD IMPRoper -H1 -C2 -O4 +O2 +END + +PRESidue 1RF2 ! 1 - 2 link in furanoses + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO2 END + MODIfy ATOM +O2 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C2 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O2 + + ADD ANGle +C2 +O2 -C1 + ADD ANGle +O2 -C1 -H1 + ADD ANGle +O2 -C1 -O4 + ADD ANGle +O2 -C1 -C2 + + ADD IMPRoper -H1 -O4 -C2 +O2 +END + +PRESidue 1LP3 ! 1 -- 3 link in pyranoses + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO3 END + MODIfy ATOM +O3 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C3 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O3 + + ADD ANGle +C3 +O3 -C1 + ADD ANGle +O3 -C1 -H1 + ADD ANGle +O3 -C1 -O5 + ADD ANGle +O3 -C1 -C2 + + ADD IMPRoper -H1 -C2 -O5 +O3 +END + +PRESidue 1RP3 ! (1,1) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO3 END + MODIfy ATOM +O3 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C3 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O3 + + ADD ANGle +C3 +O3 -C1 + ADD ANGle +O3 -C1 -H1 + ADD ANGle +O3 -C1 -O5 + ADD ANGle +O3 -C1 -C2 + + ADD IMPRoper -H1 -O5 -C2 +O3 +END + +PRESidue 1LF3 ! (1,3) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO3 END + MODIfy ATOM +O3 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C3 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O3 + + ADD ANGle +C3 +O3 -C1 + ADD ANGle +O3 -C1 -H1 + ADD ANGle +O3 -C1 -O4 + ADD ANGle +O3 -C1 -C2 + + ADD IMPRoper -H1 -C2 -O4 +O3 +END + +PRESidue 1RF3 ! (1,1) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO3 END + MODIfy ATOM +O3 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C3 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O3 + + ADD ANGle +C3 +O3 -C1 + ADD ANGle +O3 -C1 -H1 + ADD ANGle +O3 -C1 -O4 + ADD ANGle +O3 -C1 -C2 + + ADD IMPRoper -H1 -O4 -C2 +O3 +END + +PRESidue 1LP4 ! (1,4) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO4 END + MODIfy ATOM +O4 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C4 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O4 + + ADD ANGle +C4 +O4 -C1 + ADD ANGle +O4 -C1 -H1 + ADD ANGle +O4 -C1 -O5 + ADD ANGle +O4 -C1 -C2 + + ADD IMPRoper -H1 -C2 -O5 +O4 +END + +PRESidue 1RP4 ! (1,4) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO4 END + MODIfy ATOM +O4 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C4 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O4 + + ADD ANGle +C4 +O4 -C1 + ADD ANGle +O4 -C1 -H1 + ADD ANGle +O4 -C1 -O5 + ADD ANGle +O4 -C1 -C2 + + ADD IMPRoper -H1 -O5 -C2 +O4 +END + +PRESidue 1LF4 ! (1,4) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO4 END + MODIfy ATOM +O4 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C4 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O4 + + ADD ANGle +C4 +O4 -C1 + ADD ANGle +O4 -C1 -H1 + ADD ANGle +O4 -C1 -O4 + ADD ANGle +O4 -C1 -C2 + + ADD IMPRoper -H1 -C2 -O4 +O4 +END + +PRESidue 1RF4 ! (1,4) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO4 END + MODIfy ATOM +O4 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C4 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O4 + + ADD ANGle +C4 +O4 -C1 + ADD ANGle +O4 -C1 -H1 + ADD ANGle +O4 -C1 -O4 + ADD ANGle +O4 -C1 -C2 + + ADD IMPRoper -H1 -O4 -C2 +O4 +END + +PRESidue 1LP5 ! (1,5) link (When L5 is out of the ring) + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO5 END + MODIfy ATOM +O5 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C5 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O5 + + ADD ANGle +C5 +O5 -C1 + ADD ANGle +O5 -C1 -H1 + ADD ANGle +O5 -C1 -O5 + ADD ANGle +O5 -C1 -C2 + + ADD IMPRoper -H1 -C2 -O5 +O5 +END + +PRESidue 1RP5 ! (1,1) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO5 END + MODIfy ATOM +O5 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C5 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O5 + + ADD ANGle +C5 +O5 -C1 + ADD ANGle +O5 -C1 -H1 + ADD ANGle +O5 -C1 -O5 + ADD ANGle +O5 -C1 -C2 + + ADD IMPRoper -H1 -O5 -C2 +O5 +END + +PRESidue 1LF5 ! (1,5) link (When L5 is out of the ring) + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO5 END + MODIfy ATOM +O5 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C5 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O5 + + ADD ANGle +C5 +O5 -C1 + ADD ANGle +O5 -C1 -H1 + ADD ANGle +O5 -C1 -O4 + ADD ANGle +O5 -C1 -C2 + + ADD IMPRoper -H1 -C2 -O4 +O5 +END + +PRESidue 1RF5 ! (1,1) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO5 END + MODIfy ATOM +O5 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C5 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O5 + + ADD ANGle +C5 +O5 -C1 + ADD ANGle +O5 -C1 -H1 + ADD ANGle +O5 -C1 -O4 + ADD ANGle +O5 -C1 -C2 + + ADD IMPRoper -H1 -O4 -C2 +O5 +END + +PRESidue 1LP6 ! (1,6) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO6 END + MODIfy ATOM +O6 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C6 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O6 + + ADD ANGle +C6 +O6 -C1 + ADD ANGle +O6 -C1 -H1 + ADD ANGle +O6 -C1 -O5 + ADD ANGle +O6 -C1 -C2 + + ADD IMPRoper -H1 -C2 -O5 +O6 +END + +PRESidue 1RP6 ! (1,6) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO6 END + MODIfy ATOM +O6 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C6 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O6 + + ADD ANGle +C6 +O6 -C1 + ADD ANGle +O6 -C1 -H1 + ADD ANGle +O6 -C1 -O5 + ADD ANGle +O6 -C1 -C2 + + ADD IMPRoper -H1 -O5 -C2 +O6 +END + +PRESidue 1LF6 ! (1,6) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO6 END + MODIfy ATOM +O6 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C6 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O6 + + ADD ANGle +C6 +O6 -C1 + ADD ANGle +O6 -C1 -H1 + ADD ANGle +O6 -C1 -O4 + ADD ANGle +O6 -C1 -C2 + + ADD IMPRoper -H1 -C2 -O4 +O6 +END + +PRESidue 1RF6 ! (1,6) link + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO6 END + MODIfy ATOM +O6 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C6 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O6 + + ADD ANGle +C6 +O6 -C1 + ADD ANGle +O6 -C1 -H1 + ADD ANGle +O6 -C1 -O4 + ADD ANGle +O6 -C1 -C2 + + ADD IMPRoper -H1 -O4 -C2 +O6 +END + +PRESidue SLLS + DELEte ATOM -O1 END + DELEte ATOM -HO1 END + DELEte ATOM +HO6 END + MODIfy ATOM +O6 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C6 CHARge= 0.30 END + MODIfy ATOM -C1 CHARge= 0.30 END + + ADD BOND -C1 +O6 + + ADD ANGle +C6 +O6 -C1 + ADD ANGle +O6 -C1 -C11 + ADD ANGle +O6 -C1 -O5 + ADD ANGle +O6 -C1 -C2 + + ADD IMPRoper -C11 -O5 -C2 +O6 +END + +PRESidue 2L1 ! (2,1) link + DELEte ATOM -O2 END + DELEte ATOM -HO2 END + DELEte ATOM +HO1 END + MODIfy ATOM +O1 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C1 CHARge= 0.30 END + MODIfy ATOM -C2 CHARge= 0.30 END + + ADD BOND -C2 +O1 + + ADD ANGle +C1 +O1 -C2 + ADD ANGle +O1 -C2 -H1 + ADD ANGle +O1 -C2 -C1 + ADD ANGle +O1 -C2 -C3 + + ADD IMPRoper -H2 -C3 -C1 +O1 +END + +PRESidue 2R1 ! (2,1) link + DELEte ATOM -O2 END + DELEte ATOM -HO2 END + DELEte ATOM +HO1 END + MODIfy ATOM +O1 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C1 CHARge= 0.30 END + MODIfy ATOM -C2 CHARge= 0.30 END + + ADD BOND -C2 +O1 + + ADD ANGle +C1 +O1 -C2 + ADD ANGle +O1 -C2 -H1 + ADD ANGle +O1 -C2 -C1 + ADD ANGle +O1 -C2 -C3 + + ADD IMPRoper -H2 -C1 -C3 +O1 +END + +PRESidue 2L2 ! (2,2) link + DELEte ATOM -O2 END + DELEte ATOM -HO2 END + DELEte ATOM +HO2 END + MODIfy ATOM +O2 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C2 CHARge= 0.30 END + MODIfy ATOM -C2 CHARge= 0.30 END + + ADD BOND -C2 +O2 + + ADD ANGle +C2 +O2 -C2 + ADD ANGle +O2 -C2 -H1 + ADD ANGle +O2 -C2 -C1 + ADD ANGle +O2 -C2 -C3 + + ADD IMPRoper -H2 -C3 -C1 +O2 +END + +PRESidue 2R2 ! (2,2) link + DELEte ATOM -O2 END + DELEte ATOM -HO2 END + DELEte ATOM +HO2 END + MODIfy ATOM +O2 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C2 CHARge= 0.30 END + MODIfy ATOM -C2 CHARge= 0.30 END + + ADD BOND -C2 +O2 + + ADD ANGle +C2 +O2 -C2 + ADD ANGle +O2 -C2 -H1 + ADD ANGle +O2 -C2 -C1 + ADD ANGle +O2 -C2 -C3 + + ADD IMPRoper -H2 -C1 -C3 +O2 +END + +PRESidue 2L3 ! (2,3) link + DELEte ATOM -O2 END + DELEte ATOM -HO2 END + DELEte ATOM +HO3 END + MODIfy ATOM +O3 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C3 CHARge= 0.30 END + MODIfy ATOM -C2 CHARge= 0.30 END + + ADD BOND -C2 +O3 + + ADD ANGle +C3 +O3 -C2 + ADD ANGle +O3 -C2 -H1 + ADD ANGle +O3 -C2 -C1 + ADD ANGle +O3 -C2 -C3 + + ADD IMPRoper -H2 -C3 -C1 +O3 +END + +PRESidue 2R3 ! (2,3) link + DELEte ATOM -O2 END + DELEte ATOM -HO2 END + DELEte ATOM +HO3 END + MODIfy ATOM +O3 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C3 CHARge= 0.30 END + MODIfy ATOM -C2 CHARge= 0.30 END + + ADD BOND -C2 +O3 + + ADD ANGle +C3 +O3 -C2 + ADD ANGle +O3 -C2 -H1 + ADD ANGle +O3 -C2 -C1 + ADD ANGle +O3 -C2 -C3 + + ADD IMPRoper -H2 -C1 -C3 +O3 +END + +PRESidue 2L4 ! (2,4) link + DELEte ATOM -O2 END + DELEte ATOM -HO2 END + DELEte ATOM +HO4 END + MODIfy ATOM +O4 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C4 CHARge= 0.30 END + MODIfy ATOM -C2 CHARge= 0.30 END + + ADD BOND -C2 +O4 + + ADD ANGle +C4 +O4 -C2 + ADD ANGle +O4 -C2 -H1 + ADD ANGle +O4 -C2 -C1 + ADD ANGle +O4 -C2 -C3 + + ADD IMPRoper -H2 -C3 -C1 +O4 +END + +PRESidue 2R4 ! (2,4) link + DELEte ATOM -O2 END + DELEte ATOM -HO2 END + DELEte ATOM +HO4 END + MODIfy ATOM +O4 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C4 CHARge= 0.30 END + MODIfy ATOM -C2 CHARge= 0.30 END + + ADD BOND -C2 +O4 + + ADD ANGle +C4 +O4 -C2 + ADD ANGle +O4 -C2 -H1 + ADD ANGle +O4 -C2 -C1 + ADD ANGle +O4 -C2 -C3 + + ADD IMPRoper -H2 -C1 -C3 +O4 +END + +PRESidue 2L5 ! (2,5) link + DELEte ATOM -O2 END + DELEte ATOM -HO2 END + DELEte ATOM +HO5 END + MODIfy ATOM +O5 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C5 CHARge= 0.30 END + MODIfy ATOM -C2 CHARge= 0.30 END + + ADD BOND -C2 +O5 + + ADD ANGle +C5 +O5 -C2 + ADD ANGle +O5 -C2 -H1 + ADD ANGle +O5 -C2 -C1 + ADD ANGle +O5 -C2 -C3 + + ADD IMPRoper -H2 -C3 -C1 +O5 +END + +PRESidue 2R5 ! (2,5) link + DELEte ATOM -O2 END + DELEte ATOM -HO2 END + DELEte ATOM +HO5 END + MODIfy ATOM +O5 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C5 CHARge= 0.30 END + MODIfy ATOM -C2 CHARge= 0.30 END + + ADD BOND -C2 +O5 + + ADD ANGle +C5 +O5 -C2 + ADD ANGle +O5 -C2 -H1 + ADD ANGle +O5 -C2 -C1 + ADD ANGle +O5 -C2 -C3 + + ADD IMPRoper -H2 -C1 -C3 +O5 +END + +PRESidue 2L6 ! (2,6) link + DELEte ATOM -O2 END + DELEte ATOM -HO2 END + DELEte ATOM +HO6 END + MODIfy ATOM +O6 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C6 CHARge= 0.30 END + MODIfy ATOM -C2 CHARge= 0.30 END + + ADD BOND -C2 +O6 + + ADD ANGle +C6 +O6 -C2 + ADD ANGle +O6 -C2 -H2 + ADD ANGle +O6 -C2 -C1 + ADD ANGle +O6 -C2 -C3 + + ADD IMPRoper -H2 -C3 -C1 +O6 +END + +PRESidue 2R6 ! (2,6) link + DELEte ATOM -O2 END + DELEte ATOM -HO2 END + DELEte ATOM +HO6 END + MODIfy ATOM +O6 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C6 CHARge= 0.30 END + MODIfy ATOM -C2 CHARge= 0.30 END + + ADD BOND -C2 +O6 + + ADD ANGle +C6 +O6 -C2 + ADD ANGle +O6 -C2 -H2 + ADD ANGle +O6 -C2 -C1 + ADD ANGle +O6 -C2 -C3 + + ADD IMPRoper -H2 -C1 -C3 +O6 +END + +PRESidue 3L1 ! (3,1) link + DELEte ATOM -O3 END + DELEte ATOM -HO3 END + DELEte ATOM +HO1 END + MODIfy ATOM +O1 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C1 CHARge= 0.30 END + MODIfy ATOM -C3 CHARge= 0.30 END + + ADD BOND -C3 +O1 + + ADD ANGle +C1 +O1 -C3 + ADD ANGle +O1 -C3 -H3 + ADD ANGle +O1 -C3 -C2 + ADD ANGle +O1 -C3 -C4 + + ADD IMPRoper -H3 -C4 -C2 +O1 +END + +PRESidue 3R1 ! (3,1) link + DELEte ATOM -O3 END + DELEte ATOM -HO3 END + DELEte ATOM +HO1 END + MODIfy ATOM +O1 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C1 CHARge= 0.30 END + MODIfy ATOM -C3 CHARge= 0.30 END + + ADD BOND -C3 +O1 + + ADD ANGle +C1 +O1 -C3 + ADD ANGle +O1 -C3 -H3 + ADD ANGle +O1 -C3 -C2 + ADD ANGle +O1 -C3 -C4 + + ADD IMPRoper -H3 -C2 -C4 +O1 +END + +PRESidue 3L2 ! (3,2) link + DELEte ATOM -O3 END + DELEte ATOM -HO3 END + DELEte ATOM +HO2 END + MODIfy ATOM +O2 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C2 CHARge= 0.30 END + MODIfy ATOM -C3 CHARge= 0.30 END + + ADD BOND -C3 +O2 + + ADD ANGle +C2 +O2 -C3 + ADD ANGle +O2 -C3 -H3 + ADD ANGle +O2 -C3 -C2 + ADD ANGle +O2 -C3 -C4 + + ADD IMPRoper -H3 -C4 -C2 +O2 +END + +PRESidue 3R2 ! (3,2) link + DELEte ATOM -O3 END + DELEte ATOM -HO3 END + DELEte ATOM +HO2 END + MODIfy ATOM +O2 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C2 CHARge= 0.30 END + MODIfy ATOM -C3 CHARge= 0.30 END + + ADD BOND -C3 +O2 + + ADD ANGle +C2 +O2 -C3 + ADD ANGle +O2 -C3 -H3 + ADD ANGle +O2 -C3 -C2 + ADD ANGle +O2 -C3 -C4 + + ADD IMPRoper -H3 -C2 -C4 +O2 +END + +PRESidue 3L3 ! (3,3) link + DELEte ATOM -O3 END + DELEte ATOM -HO3 END + DELEte ATOM +HO3 END + MODIfy ATOM +O3 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C3 CHARge= 0.30 END + MODIfy ATOM -C3 CHARge= 0.30 END + + ADD BOND -C3 +O3 + + ADD ANGle +C3 +O3 -C3 + ADD ANGle +O3 -C3 -H3 + ADD ANGle +O3 -C3 -C2 + ADD ANGle +O3 -C3 -C4 + + ADD IMPRoper -H3 -C4 -C2 +O3 +END + +PRESidue 3R3 ! (3,3) link + DELEte ATOM -O3 END + DELEte ATOM -HO3 END + DELEte ATOM +HO3 END + MODIfy ATOM +O3 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C3 CHARge= 0.30 END + MODIfy ATOM -C3 CHARge= 0.30 END + + ADD BOND -C3 +O3 + + ADD ANGle +C3 +O3 -C3 + ADD ANGle +O3 -C3 -H3 + ADD ANGle +O3 -C3 -C2 + ADD ANGle +O3 -C3 -C4 + + ADD IMPRoper -H3 -C2 -C4 +O3 +END + +PRESidue 3L4 ! (3,4) link + DELEte ATOM -O3 END + DELEte ATOM -HO3 END + DELEte ATOM +HO4 END + MODIfy ATOM +O4 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C4 CHARge= 0.30 END + MODIfy ATOM -C3 CHARge= 0.30 END + + ADD BOND -C3 +O4 + + ADD ANGle +C4 +O4 -C3 + ADD ANGle +O4 -C3 -H3 + ADD ANGle +O4 -C3 -C2 + ADD ANGle +O4 -C3 -C4 + + ADD IMPRoper -H3 -C4 -C2 +O4 +END + +PRESidue 3R4 ! (3,4) link + DELEte ATOM -O3 END + DELEte ATOM -HO3 END + DELEte ATOM +HO4 END + MODIfy ATOM +O4 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C4 CHARge= 0.30 END + MODIfy ATOM -C3 CHARge= 0.30 END + + ADD BOND -C3 +O4 + + ADD ANGle +C4 +O4 -C3 + ADD ANGle +O4 -C3 -H3 + ADD ANGle +O4 -C3 -C2 + ADD ANGle +O4 -C3 -C4 + + ADD IMPRoper -H3 -C2 -C4 +O4 +END + +PRESidue 3L5 ! (3,5) link when C5 is out of the ring + DELEte ATOM -O3 END + DELEte ATOM -HO3 END + DELEte ATOM +HO5 END + MODIfy ATOM +O5 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C5 CHARge= 0.30 END + MODIfy ATOM -C3 CHARge= 0.30 END + + ADD BOND -C3 +O5 + + ADD ANGle +C5 +O5 -C3 + ADD ANGle +O5 -C3 -H3 + ADD ANGle +O5 -C3 -C2 + ADD ANGle +O5 -C3 -C4 + + ADD IMPRoper -H3 -C4 -C2 +O5 +END + +PRESidue 3R5 ! (3,5) link when C5 is out of the ring + DELEte ATOM -O3 END + DELEte ATOM -HO3 END + DELEte ATOM +HO5 END + MODIfy ATOM +O5 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C5 CHARge= 0.30 END + MODIfy ATOM -C3 CHARge= 0.30 END + + ADD BOND -C3 +O5 + + ADD ANGle +C5 +O5 -C3 + ADD ANGle +O5 -C3 -H3 + ADD ANGle +O5 -C3 -C2 + ADD ANGle +O5 -C3 -C4 + + ADD IMPRoper -H3 -C2 -C4 +O5 +END + +PRESidue 3L6 ! (3,6) link + DELEte ATOM -O3 END + DELEte ATOM -HO3 END + DELEte ATOM +HO6 END + MODIfy ATOM +O6 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C6 CHARge= 0.30 END + MODIfy ATOM -C3 CHARge= 0.30 END + + ADD BOND -C3 +O6 + + ADD ANGle +C6 +O6 -C3 + ADD ANGle +O6 -C3 -H3 + ADD ANGle +O6 -C3 -C2 + ADD ANGle +O6 -C3 -C4 + + ADD IMPRoper -H3 -C4 -C2 +O6 +END + +PRESidue 3R6 ! (3,6) link + DELEte ATOM -O3 END + DELEte ATOM -HO3 END + DELEte ATOM +HO6 END + MODIfy ATOM +O6 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C6 CHARge= 0.30 END + MODIfy ATOM -C3 CHARge= 0.30 END + + ADD BOND -C3 +O6 + + ADD ANGle +C6 +O6 -C3 + ADD ANGle +O6 -C3 -H3 + ADD ANGle +O6 -C3 -C2 + ADD ANGle +O6 -C3 -C4 + + ADD IMPRoper -H3 -C2 -C4 +O6 +END + +! These following patches, which involve C4, cannot +! be applied on Fucoses +PRESidue 4L1 ! (4,1) link + DELEte ATOM -O4 END + DELEte ATOM -HO4 END + DELEte ATOM +HO1 END + MODIfy ATOM +O1 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C1 CHARge= 0.30 END + MODIfy ATOM -C4 CHARge= 0.30 END + + ADD BOND -C4 +O1 + + ADD ANGle +C1 +O1 -C4 + ADD ANGle +O1 -C4 -H4 + ADD ANGle +O1 -C4 -C3 + ADD ANGle +O1 -C4 -C5 + + ADD IMPRoper -H4 -C5 -C3 +O1 +END + +PRESidue 4R1 ! (4,1) link + DELEte ATOM -O4 END + DELEte ATOM -HO4 END + DELEte ATOM +HO1 END + MODIfy ATOM +O1 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C1 CHARge= 0.30 END + MODIfy ATOM -C4 CHARge= 0.30 END + + ADD BOND -C4 +O1 + + ADD ANGle +C1 +O1 -C4 + ADD ANGle +O1 -C4 -H4 + ADD ANGle +O1 -C4 -C3 + ADD ANGle +O1 -C4 -C5 + + ADD IMPRoper -H4 -C3 -C5 +O1 +END + +PRESidue 4L2 ! (4,2) link + DELEte ATOM -O4 END + DELEte ATOM -HO4 END + DELEte ATOM +HO2 END + MODIfy ATOM +O2 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C2 CHARge= 0.30 END + MODIfy ATOM -C4 CHARge= 0.30 END + + ADD BOND -C4 +O2 + + ADD ANGle +C2 +O2 -C4 + ADD ANGle +O2 -C4 -H4 + ADD ANGle +O2 -C4 -C3 + ADD ANGle +O2 -C4 -C5 + + ADD IMPRoper -H4 -C5 -C3 +O2 +END + +PRESidue 4R2 ! (4,2) link + DELEte ATOM -O4 END + DELEte ATOM -HO4 END + DELEte ATOM +HO2 END + MODIfy ATOM +O2 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C2 CHARge= 0.30 END + MODIfy ATOM -C4 CHARge= 0.30 END + + ADD BOND -C4 +O2 + + ADD ANGle +C2 +O2 -C4 + ADD ANGle +O2 -C4 -H4 + ADD ANGle +O2 -C4 -C3 + ADD ANGle +O2 -C4 -C5 + + ADD IMPRoper -H4 -C3 -C5 +O2 +END + +PRESidue 4L3 ! (4,3) link + DELEte ATOM -O4 END + DELEte ATOM -HO4 END + DELEte ATOM +HO3 END + MODIfy ATOM +O3 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C3 CHARge= 0.30 END + MODIfy ATOM -C4 CHARge= 0.30 END + + ADD BOND -C4 +O3 + + ADD ANGle +C3 +O3 -C4 + ADD ANGle +O3 -C4 -H4 + ADD ANGle +O3 -C4 -C3 + ADD ANGle +O3 -C4 -C5 + + ADD IMPRoper -H4 -C5 -C3 +O3 +END + +PRESidue 4R3 ! (4,3) link + DELEte ATOM -O4 END + DELEte ATOM -HO4 END + DELEte ATOM +HO3 END + MODIfy ATOM +O3 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C3 CHARge= 0.30 END + MODIfy ATOM -C4 CHARge= 0.30 END + + ADD BOND -C4 +O3 + + ADD ANGle +C3 +O3 -C4 + ADD ANGle +O3 -C4 -H4 + ADD ANGle +O3 -C4 -C3 + ADD ANGle +O3 -C4 -C5 + + ADD IMPRoper -H4 -C3 -C5 +O3 +END + +PRESidue 4L4 ! (4,4) link + DELEte ATOM -O4 END + DELEte ATOM -HO4 END + DELEte ATOM +HO4 END + MODIfy ATOM +O4 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C2 CHARge= 0.30 END + MODIfy ATOM -C4 CHARge= 0.30 END + + ADD BOND -C4 +O4 + + ADD ANGle +C4 +O4 -C4 + ADD ANGle +O4 -C4 -H4 + ADD ANGle +O4 -C4 -C3 + ADD ANGle +O4 -C4 -C5 + + ADD IMPRoper -H4 -C5 -C3 +O4 +END + +PRESidue 4R4 ! (4,4) link + DELEte ATOM -O4 END + DELEte ATOM -HO4 END + DELEte ATOM +HO4 END + MODIfy ATOM +O4 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C4 CHARge= 0.30 END + MODIfy ATOM -C4 CHARge= 0.30 END + + ADD BOND -C4 +O4 + + ADD ANGle +C4 +O4 -C4 + ADD ANGle +O4 -C4 -H4 + ADD ANGle +O4 -C4 -C3 + ADD ANGle +O2 -C4 -C5 + + ADD IMPRoper -H4 -C3 -C5 +O4 +END + +PRESidue 4L5 ! (4,5) link when C5 is out of the ring + DELEte ATOM -O4 END + DELEte ATOM -HO4 END + DELEte ATOM +HO5 END + MODIfy ATOM +O5 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C5 CHARge= 0.30 END + MODIfy ATOM -C4 CHARge= 0.30 END + + ADD BOND -C4 +O5 + + ADD ANGle +C5 +O5 -C4 + ADD ANGle +O5 -C4 -H4 + ADD ANGle +O5 -C4 -C3 + ADD ANGle +O5 -C4 -C5 + + ADD IMPRoper -H4 -C5 -C3 +O5 +END + +PRESidue 4R5 ! (4,5) link when C5 is out of the ring + DELEte ATOM -O4 END + DELEte ATOM -HO4 END + DELEte ATOM +HO5 END + MODIfy ATOM +O5 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C5 CHARge= 0.30 END + MODIfy ATOM -C4 CHARge= 0.30 END + + ADD BOND -C4 +O5 + + ADD ANGle +C5 +O5 -C4 + ADD ANGle +O5 -C4 -H4 + ADD ANGle +O5 -C4 -C3 + ADD ANGle +O5 -C4 -C5 + + ADD IMPRoper -H4 -C3 -C5 +O5 +END + +PRESidue 4L6 ! (4,6) link + DELEte ATOM -O4 END + DELEte ATOM -HO4 END + DELEte ATOM +HO6 END + MODIfy ATOM +O6 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C6 CHARge= 0.30 END + MODIfy ATOM -C4 CHARge= 0.30 END + + ADD BOND -C4 +O6 + + ADD ANGle +C6 +O6 -C4 + ADD ANGle +O6 -C4 -H4 + ADD ANGle +O6 -C4 -C3 + ADD ANGle +O6 -C4 -C5 + + ADD IMPRoper -H4 -C5 -C3 +O6 +END + +PRESidue 4R6 ! (4,6) link + DELEte ATOM -O4 END + DELEte ATOM -HO4 END + DELEte ATOM +HO6 END + MODIfy ATOM +O6 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C6 CHARge= 0.30 END + MODIfy ATOM -C4 CHARge= 0.30 END + + ADD BOND -C4 +O6 + + ADD ANGle +C6 +O6 -C4 + ADD ANGle +O6 -C4 -H4 + ADD ANGle +O6 -C4 -C3 + ADD ANGle +O6 -C4 -C5 + + ADD IMPRoper -H4 -C3 -C5 +O6 +END + +! These following patches, which involve C5, can be +! applied only if C5 is out of the ring and C6 does +! NOT exist like in a pentose in its furanose form +PRESidue 51 ! (5,1) link + DELEte ATOM -O5 END + DELEte ATOM -HO5 END + DELEte ATOM +HO1 END + MODIfy ATOM +O1 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C1 CHARge= 0.30 END + MODIfy ATOM -C5 CHARge= 0.30 END + + ADD BOND -C5 +O1 + + ADD ANGle +C1 +O1 -C5 + ADD ANGle +O1 -C5 -C4 + ADD ANGle +O1 -C5 -H51 + ADD ANGle +O1 -C5 -H52 + + ADD IMPRoper -H51 -H52 -C4 +O1 +END + +PRESidue 52 ! (5,2) link + DELEte ATOM -O5 END + DELEte ATOM -HO5 END + DELEte ATOM +HO2 END + MODIfy ATOM +O2 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C2 CHARge= 0.30 END + MODIfy ATOM -C5 CHARge= 0.30 END + + ADD BOND -C5 +O2 + + ADD ANGle +C2 +O2 -C5 + ADD ANGle +O2 -C5 -C4 + ADD ANGle +O2 -C5 -H51 + ADD ANGle +O2 -C5 -H52 + + ADD IMPRoper -H51 -H52 -C4 +O2 +END + +PRESidue 53 ! (5,3) link + DELEte ATOM -O5 END + DELEte ATOM -HO5 END + DELEte ATOM +HO3 END + MODIfy ATOM +O3 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C3 CHARge= 0.30 END + MODIfy ATOM -C5 CHARge= 0.30 END + + ADD BOND -C5 +O3 + + ADD ANGle +C3 +O3 -C5 + ADD ANGle +O3 -C5 -C4 + ADD ANGle +O3 -C5 -H51 + ADD ANGle +O3 -C5 -H52 + + ADD IMPRoper -H51 -H52 -C4 +O3 +END + +PRESidue 54 ! (5,4) link + DELEte ATOM -O5 END + DELEte ATOM -HO5 END + DELEte ATOM +HO4 END + MODIfy ATOM +O4 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C4 CHARge= 0.30 END + MODIfy ATOM -C5 CHARge= 0.30 END + + ADD BOND -C5 +O4 + + ADD ANGle +C4 +O4 -C5 + ADD ANGle +O4 -C5 -C4 + ADD ANGle +O4 -C5 -H51 + ADD ANGle +O4 -C5 -H52 + + ADD IMPRoper -H51 -H52 -C4 +O4 +END + +PRESidue 55 ! (5,5) link + DELEte ATOM -O5 END + DELEte ATOM -HO5 END + DELEte ATOM +HO5 END + MODIfy ATOM +O5 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C5 CHARge= 0.30 END + MODIfy ATOM -C5 CHARge= 0.30 END + + ADD BOND -C5 +O5 + + ADD ANGle +C5 +O5 -C5 + ADD ANGle +O5 -C5 -C4 + ADD ANGle +O5 -C5 -H51 + ADD ANGle +O5 -C5 -H52 + + ADD IMPRoper -H51 -H52 -C4 +O5 +END + +PRESidue 56 ! (5,6) link + DELEte ATOM -O5 END + DELEte ATOM -HO5 END + DELEte ATOM +HO6 END + MODIfy ATOM +O6 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C6 CHARge= 0.30 END + MODIfy ATOM -C5 CHARge= 0.30 END + + ADD BOND -C5 +O6 + + ADD ANGle +C6 +O6 -C5 + ADD ANGle +O6 -C5 -C4 + ADD ANGle +O6 -C5 -H51 + ADD ANGle +O6 -C5 -H52 + + ADD IMPRoper -H51 -H52 -C4 +O6 +END + +! These following patches, which involve C5, can be +! applied only if C5 is out of the ring and C6 there +! like in an hexose in its furanose form +PRESidue 5L61 ! (5,1) link + DELEte ATOM -O5 END + DELEte ATOM -HO5 END + DELEte ATOM +HO1 END + MODIfy ATOM +O1 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C1 CHARge= 0.30 END + MODIfy ATOM -C5 CHARge= 0.30 END + + ADD BOND -C5 +O1 + + ADD ANGle +C1 +O1 -C5 + ADD ANGle +O1 -C5 -H5 + ADD ANGle +O1 -C5 -C4 + ADD ANGle +O1 -C5 -C6 + + ADD IMPRoper -H5 -C6 -C4 +O1 +END + +PRESidue 5R61 ! (5,1) link + DELEte ATOM -O5 END + DELEte ATOM -HO5 END + DELEte ATOM +HO1 END + MODIfy ATOM +O1 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C1 CHARge= 0.30 END + MODIfy ATOM -C5 CHARge= 0.30 END + + ADD BOND -C5 +O1 + + ADD ANGle +C1 +O1 -C5 + ADD ANGle +O1 -C5 -H5 + ADD ANGle +O1 -C5 -C4 + ADD ANGle +O1 -C5 -C6 + + ADD IMPRoper -H5 -C4 -C6 +O1 +END + +PRESidue 5L62 ! (5,2) link + DELEte ATOM -O5 END + DELEte ATOM -HO5 END + DELEte ATOM +HO2 END + MODIfy ATOM +O2 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C2 CHARge= 0.30 END + MODIfy ATOM -C5 CHARge= 0.30 END + + ADD BOND -C5 +O2 + + ADD ANGle +C2 +O2 -C5 + ADD ANGle +O2 -C5 -H5 + ADD ANGle +O2 -C5 -C4 + ADD ANGle +O2 -C5 -C6 + + ADD IMPRoper -H5 -C6 -C4 +O2 +END + +PRESidue 5R62 ! (5,2) link + DELEte ATOM -O5 END + DELEte ATOM -HO5 END + DELEte ATOM +HO2 END + MODIfy ATOM +O2 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C2 CHARge= 0.30 END + MODIfy ATOM -C5 CHARge= 0.30 END + + ADD BOND -C5 +O2 + + ADD ANGle +C2 +O2 -C5 + ADD ANGle +O2 -C5 -H5 + ADD ANGle +O2 -C5 -C4 + ADD ANGle +O2 -C5 -C6 + + ADD IMPRoper -H5 -C4 -C6 +O2 +END + +PRESidue 5L63 ! (5,3) link + DELEte ATOM -O5 END + DELEte ATOM -HO5 END + DELEte ATOM +HO3 END + MODIfy ATOM +O3 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C3 CHARge= 0.30 END + MODIfy ATOM -C5 CHARge= 0.30 END + + ADD BOND -C5 +O3 + + ADD ANGle +C3 +O3 -C5 + ADD ANGle +O3 -C5 -H5 + ADD ANGle +O3 -C5 -C4 + ADD ANGle +O3 -C5 -C6 + + ADD IMPRoper -H5 -C6 -C4 +O3 +END + +PRESidue 5R63 ! (5,3) link + DELEte ATOM -O5 END + DELEte ATOM -HO5 END + DELEte ATOM +HO3 END + MODIfy ATOM +O3 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C3 CHARge= 0.30 END + MODIfy ATOM -C5 CHARge= 0.30 END + + ADD BOND -C5 +O3 + + ADD ANGle +C3 +O3 -C5 + ADD ANGle +O3 -C5 -H5 + ADD ANGle +O3 -C5 -C4 + ADD ANGle +O3 -C5 -C6 + + ADD IMPRoper -H5 -C4 -C6 +O3 +END + +PRESidue 5L64 ! (5,4) link + DELEte ATOM -O5 END + DELEte ATOM -HO5 END + DELEte ATOM +HO4 END + MODIfy ATOM +O4 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C4 CHARge= 0.30 END + MODIfy ATOM -C5 CHARge= 0.30 END + + ADD BOND -C5 +O4 + + ADD ANGle +C4 +O4 -C5 + ADD ANGle +O4 -C5 -H5 + ADD ANGle +O4 -C5 -C4 + ADD ANGle +O4 -C5 -C6 + + ADD IMPRoper -H5 -C6 -C4 +O4 +END + +PRESidue 5R64 ! (5,4) link + DELEte ATOM -O5 END + DELEte ATOM -HO5 END + DELEte ATOM +HO4 END + MODIfy ATOM +O4 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C4 CHARge= 0.30 END + MODIfy ATOM -C5 CHARge= 0.30 END + + ADD BOND -C5 +O4 + + ADD ANGle +C4 +O4 -C5 + ADD ANGle +O4 -C5 -H5 + ADD ANGle +O4 -C5 -C4 + ADD ANGle +O4 -C5 -C6 + + ADD IMPRoper -H5 -C4 -C6 +O4 +END + +PRESidue 5L65 ! (5,5) link + DELEte ATOM -O5 END + DELEte ATOM -HO5 END + DELEte ATOM +HO5 END + MODIfy ATOM +O5 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C5 CHARge= 0.30 END + MODIfy ATOM -C5 CHARge= 0.30 END + + ADD BOND -C5 +O5 + + ADD ANGle +C5 +O5 -C5 + ADD ANGle +O5 -C5 -H5 + ADD ANGle +O5 -C5 -C4 + ADD ANGle +O5 -C5 -C6 + + ADD IMPRoper -H5 -C6 -C4 +O5 +END + +PRESidue 5R65 ! (5,5) link + DELEte ATOM -O5 END + DELEte ATOM -HO5 END + DELEte ATOM +HO5 END + MODIfy ATOM +O5 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C5 CHARge= 0.30 END + MODIfy ATOM -C5 CHARge= 0.30 END + + ADD BOND -C5 +O5 + + ADD ANGle +C5 +O5 -C5 + ADD ANGle +O5 -C5 -H5 + ADD ANGle +O5 -C5 -C4 + ADD ANGle +O5 -C5 -C6 + + ADD IMPRoper -H5 -C4 -C6 +O5 +END + +PRESidue 5L66 ! (5,6) link + DELEte ATOM -O5 END + DELEte ATOM -HO5 END + DELEte ATOM +HO6 END + MODIfy ATOM +O6 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C6 CHARge= 0.30 END + MODIfy ATOM -C5 CHARge= 0.30 END + + ADD BOND -C5 +O6 + + ADD ANGle +C6 +O6 -C5 + ADD ANGle +O6 -C5 -H5 + ADD ANGle +O6 -C5 -C4 + ADD ANGle +O6 -C5 -C6 + + ADD IMPRoper -H5 -C6 -C4 +O6 +END + +PRESidue 5R66 ! (5,6) link + DELEte ATOM -O5 END + DELEte ATOM -HO5 END + DELEte ATOM +HO6 END + MODIfy ATOM +O6 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C6 CHARge= 0.30 END + MODIfy ATOM -C5 CHARge= 0.30 END + + ADD BOND -C5 +O6 + + ADD ANGle +C6 +O6 -C5 + ADD ANGle +O6 -C5 -H5 + ADD ANGle +O6 -C5 -C4 + ADD ANGle +O6 -C5 -C6 + + ADD IMPRoper -H5 -C4 -C6 +O6 +END + +PRESidue 61 ! (6,1) link + DELEte ATOM -O6 END + DELEte ATOM -HO6 END + DELEte ATOM +HO1 END + MODIfy ATOM +O1 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C1 CHARge= 0.30 END + MODIfy ATOM -C6 CHARge= 0.30 END + + ADD BOND -C6 +O1 + + ADD ANGle +C1 +O1 -C6 + ADD ANGle +O1 -C6 -H61 + ADD ANGle +O1 -C6 -H62 + ADD ANGle +O1 -C6 -C5 + + ADD IMPRoper -H61 -H62 -C5 +O1 +END + +PRESidue 62 ! (6,2) link + DELEte ATOM -O6 END + DELEte ATOM -HO6 END + DELEte ATOM +HO2 END + MODIfy ATOM +O2 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C2 CHARge= 0.30 END + MODIfy ATOM -C6 CHARge= 0.30 END + + ADD BOND -C6 +O2 + + ADD ANGle +C2 +O2 -C6 + ADD ANGle +O2 -C6 -H61 + ADD ANGle +O2 -C6 -H62 + ADD ANGle +O2 -C6 -C5 + + ADD IMPRoper -H61 -H62 -C5 +O2 +END + +PRESidue 63 ! (6,3) link + DELEte ATOM -O6 END + DELEte ATOM -HO6 END + DELEte ATOM +HO3 END + MODIfy ATOM +O3 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C3 CHARge= 0.30 END + MODIfy ATOM -C6 CHARge= 0.30 END + + ADD BOND -C6 +O3 + + ADD ANGle +C3 +O3 -C6 + ADD ANGle +O3 -C6 -H61 + ADD ANGle +O3 -C6 -H62 + ADD ANGle +O3 -C6 -C5 + + ADD IMPRoper -H61 -H62 -C5 +O3 +END + +PRESidue 64 ! (6,4) link + DELEte ATOM -O6 END + DELEte ATOM -HO6 END + DELEte ATOM +HO4 END + MODIfy ATOM +O4 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C4 CHARge= 0.30 END + MODIfy ATOM -C6 CHARge= 0.30 END + + ADD BOND -C6 +O4 + + ADD ANGle +C4 +O4 -C6 + ADD ANGle +O4 -C6 -H61 + ADD ANGle +O4 -C6 -H62 + ADD ANGle +O4 -C6 -C5 + + ADD IMPRoper -H61 -H62 -C5 +O4 +END + +PRESidue 65 ! (6,5) link when C5 is out of the ring + DELEte ATOM -O6 END + DELEte ATOM -HO6 END + DELEte ATOM +HO5 END + MODIfy ATOM +O5 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C5 CHARge= 0.30 END + MODIfy ATOM -C6 CHARge= 0.30 END + + ADD BOND -C6 +O5 + + ADD ANGle +C5 +O5 -C6 + ADD ANGle +O5 -C6 -H61 + ADD ANGle +O5 -C6 -H62 + ADD ANGle +O5 -C6 -C5 + + ADD IMPRoper -H61 -H62 -C5 +O5 +END + +PRESidue 66 ! (6,6) link + DELEte ATOM -O6 END + DELEte ATOM -HO6 END + DELEte ATOM +HO6 END + MODIfy ATOM +O6 TYPE=OA CHARge=-0.40 END + MODIfy ATOM +C6 CHARge= 0.30 END + MODIfy ATOM -C6 CHARge= 0.30 END + + ADD BOND -C6 +O6 + + ADD ANGle +C6 +O6 -C6 + ADD ANGle +O6 -C6 -H61 + ADD ANGle +O6 -C6 -H62 + ADD ANGle +O6 -C6 -C5 + + ADD IMPRoper -H61 -H62 -C5 +O6 +END + + +PRESidue THRG ! Patch to link the C1 atom of a saccharide to THR OG1 + + DELETE ATOM 1HG1 END + DELETE ATOM 2O1 END + DELETE ATOM 2H1 END + + ADD BOND 1OG1 2C1 + ADD ANGLE 1CB 1OG1 2C1 + ADD ANGLE 1OG1 2C1 2O5 + ADD ANGLE 1OG1 2C1 2C2 + ADD ANGLE 1OG1 2C1 2H1 + +END + +SET + ECHO true + MESSage true +END diff --git a/src/haddock/modules/refinement/flexref/cns/toppar/protein-allhdg5-4.param b/src/haddock/cns/toppar/haddock.param-store similarity index 93% rename from src/haddock/modules/refinement/flexref/cns/toppar/protein-allhdg5-4.param rename to src/haddock/cns/toppar/haddock.param-store index 79a9a13c1..cf3f9f087 100644 --- a/src/haddock/modules/refinement/flexref/cns/toppar/protein-allhdg5-4.param +++ b/src/haddock/cns/toppar/haddock.param-store @@ -1,3 +1,126 @@ +remarks file toppar/ion.param +remarks nonbonded parameters for common ions +remarks new parameters derived from literature for single atom species +remarks PDA 02/09/99 + +set echo=off end + +! checkversion 1.1 + +BOND OLF SLF 1480.000 1.475 +BOND OHF PHF 1489.209 1.485 +BOND OWF W 1489.209 1.730 + +ANGLE OLF SLF OLF 337.400 109.400 +ANGLE OHF PHF OHF 1337.074 119.600 +ANGLE OWF W OWF 1337.074 119.600 + +! eps sigma eps(1:4) sigma(1:4) +! (kcal/mol) (A) (kcal/mol) (A) +! -------------------------------------- + +{- neutral radii -} +{- from: Teatum, Gschneider & Waber. (1960) Compilation of calculated data + useful in predicting metallurgical behaviour of the elements in + binary alloy systems, LE-2345, Los Alamos Scientific Laboratory -} + +NONBonded LI 0.01 2.783 0.01 2.783 +NONBonded F 0.01 2.619 0.01 2.619 +NONBonded NA 0.01 3.405 0.01 3.405 +NONBonded MG 0.01 2.854 0.01 2.854 +NONBonded AL 0.01 2.552 0.01 2.552 +NONBonded CL 0.01 3.118 0.01 3.118 +NONBonded K 0.01 4.234 0.01 4.234 +NONBonded AR 0.01 3.200 0.01 3.200 +NONBonded CA 0.01 3.517 0.01 3.517 +NONBonded V 0.01 2.398 0.01 2.398 +NONBonded CR 0.01 2.284 0.01 2.284 +NONBonded MN 0.01 2.252 0.01 2.252 +NONBonded FE 0.01 2.270 0.01 2.270 +NONBonded NI 0.01 2.220 0.01 2.220 +NONBonded CO 0.01 2.231 0.01 2.231 +NONBonded CU 0.01 2.277 0.01 2.277 +NONBonded ZN 0.01 2.484 0.01 2.484 +NONBonded AS 0.01 3.296 0.01 3.296 +NONBonded BR 0.01 3.296 0.01 3.296 +NONBonded KR 0.01 3.400 0.01 3.400 +NONBonded SR 0.01 3.833 0.01 3.833 +NONBonded MO 0.01 2.495 0.01 2.495 +NONBonded AG 0.01 2.575 0.01 2.575 +NONBonded CD 0.01 2.794 0.01 2.794 +NONBonded I 0.01 3.528 0.01 3.528 +NONBonded XE 0.01 3.564 0.01 3.564 +NONBonded CS 0.01 4.866 0.01 4.866 +NONBonded HO 0.01 3.147 0.01 3.147 +NONBonded YB 0.01 3.100 0.01 3.100 +NONBonded OS 0.01 2.411 0.01 2.411 +NONBonded IR 0.01 2.418 0.01 2.418 +NONBonded PT 0.01 2.471 0.01 2.471 +NONBonded AU 0.01 2.569 0.01 2.569 +NONBonded HG 0.01 2.803 0.01 2.803 +NONBonded PB 0.01 3.118 0.01 3.118 +NONBonded U 0.01 2.780 0.01 2.780 + +{- ionic radii -} +{- from: Shannon (1976) Revised effective ionic radii in halides and + chalcogenides, Acta Cryst. A32, 751. -} + +NONBonded LI+1 0.01 1.604 0.01 1.604 +NONBonded F-1 0.01 2.120 0.01 2.120 +NONBonded NA+1 0.01 2.067 0.01 2.067 +NONBonded MG+2 0.01 1.532 0.01 1.532 +NONBonded AL+3 0.01 1.203 0.01 1.203 +NONBonded CL-1 0.01 2.976 0.01 2.976 +NONBonded K+1 0.01 2.708 0.01 2.708 +NONBonded CA+2 0.41 2.440 0.41 2.440 ! added 13-06-2012 AB +!NONBonded CA+2 0.01 2.031 0.01 2.031 +NONBonded V+2 0.01 1.657 0.01 1.657 +NONBonded V+3 0.01 1.390 0.01 1.390 +NONBonded CR+2 0.01 1.550 0.01 1.550 +NONBonded CR+3 0.01 1.345 0.01 1.345 +NONBonded MN+2 0.01 1.443 0.01 1.443 +NONBonded MN+3 0.01 1.283 0.01 1.283 +NONBonded FE+2 0.01 1.336 0.01 1.336 +NONBonded FE+3 0.01 1.229 0.01 1.229 +NONBonded NI+2 0.01 1.479 0.01 1.479 +NONBonded CO+2 0.01 1.408 0.01 1.408 +NONBonded CO+3 0.01 1.221 0.01 1.221 +NONBonded CU+1 0.01 1.621 0.01 1.621 +NONBonded CU+2 0.01 1.550 0.01 1.550 +NONBonded ZN+2 0.01 1.568 0.01 1.568 +NONBonded BR-1 0.01 3.243 0.01 3.243 +NONBonded SR+2 0.01 2.352 0.01 2.352 +NONBonded MO+3 0.01 1.479 0.01 1.479 +NONBonded AG+1 0.01 2.299 0.01 2.299 +NONBonded CD+2 0.01 1.942 0.01 1.942 +NONBonded I-1 0.01 3.671 0.01 3.671 +NONBonded CS+1 0.01 3.225 0.01 3.225 +NONBonded HO+3 0.01 1.855 0.01 1.855 +NONBonded YB+2 0.01 2.067 0.01 2.067 +NONBonded YB+3 0.01 1.796 0.01 1.796 +NONBonded OS+4 0.01 1.372 0.01 1.372 +NONBonded IR+3 0.01 1.461 0.01 1.461 +NONBonded PT+2 0.01 1.675 0.01 1.675 +NONBonded AU+1 0.01 2.691 0.01 2.691 +NONBonded AU+3 0.01 1.764 0.01 1.764 +NONBonded HG+1 0.01 2.370 0.01 2.370 +NONBonded HG+2 0.01 2.067 0.01 2.067 +NONBonded PB+2 0.01 2.370 0.01 2.370 +NONBonded U+3 0.01 2.076 0.01 2.076 +NONBonded U+4 0.01 1.835 0.01 1.835 + +{- multi-atom species -} +{- source of parameters unknown, therefore possibly in error -} + +NONBonded SLF 0.01 3.368 0.01 3.368 +NONBonded OLF 0.01 2.851 0.01 2.851 +NONBonded PHF 0.01 3.385 0.01 3.385 +NONBonded OHF 0.01 2.729 0.01 2.729 +NONBonded W 0.01 2.305 0.01 2.305 +NONBonded OWF 0.01 2.729 0.01 2.729 + +set echo=on end +! Put in this file your ligand parameters if needed remarks file toppar/protein-allhdg5-4.param remark remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 @@ -7,7 +130,7 @@ remark simulated annealing. remark Original author: Michael Nilges, EMBL Heidelberg remark Modifications: Mark A. Williams, UCL London remark Several modifications for HADDOCK: Alexandre Bonvin, Utrecht Uni -remark Last modification 06-02-2021 +remark Last modification 27-02-2014 set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) set message=off echo=off end @@ -138,6 +261,7 @@ checkversion 1.3 DIHEdral NC2 CH2E CH2E CH2E 1.000 3 0.0000 DIHEdral CH3E NC2 CH2E CH2E 1.000 3 180.0000 + BOND C CH1E 1000.000 {sd= 0.001} 1.525 BOND C CH2E 1000.000 {sd= 0.001} 1.516 BOND C CH3E 1000.000 {sd= 0.001} 1.507 ! added EAB @@ -198,7 +322,6 @@ checkversion 1.3 BOND CH3E HA 1000.000 {sd= 0.001} 1.080 BOND CH3E SM 1000.000 {sd= 0.001} 1.791 BOND CH3E SE 1000.000 {sd= 0.001} 1.791 ! for MSE - BOND CH3E NH1 1000.000 {sd= 0.001} 1.430 ! for NME BOND CR1E CR1E 1000.000 {sd= 0.001} 1.382 BOND CR1E CR1W 1000.000 {sd= 0.001} 1.400 BOND CR1E CW 1000.000 {sd= 0.001} 1.398 @@ -211,7 +334,6 @@ checkversion 1.3 BOND CR1H NH1 1000.000 {sd= 0.001} 1.374 BOND CR1H NR 1000.000 {sd= 0.001} 1.374 BOND CR1W CR1W 1000.000 {sd= 0.001} 1.368 - BOND CR1W CY2 1000.000 {sd= 0.001} 1.379 BOND CR1W CW 1000.000 {sd= 0.001} 1.393 BOND CR1W HA 1000.000 {sd= 0.001} 1.080 BOND CRH HA 1000.000 {sd= 0.001} 1.080 @@ -219,7 +341,7 @@ checkversion 1.3 BOND CRH NR 1000.000 {sd= 0.001} 1.319 BOND CRHH HA 1000.000 {sd= 0.001} 1.080 BOND CRHH NH1 1000.000 {sd= 0.001} 1.321 - BOND CRHH NR 1000.000 {sd= 0.001} 1.321 + BOND CRHH NR 1000.000 {sd= 0.001} 1.321 BOND CW CW 1000.000 {sd= 0.001} 1.409 BOND CW NH1 1000.000 {sd= 0.001} 1.370 BOND CY2 OH1 1000.000 {sd= 0.001} 1.376 @@ -229,6 +351,7 @@ checkversion 1.3 BOND H NH2 1000.000 {sd= 0.001} 0.980 BOND H OH1 1000.000 {sd= 0.001} 0.960 BOND H SH1E 1000.000 {sd= 0.001} 1.325 ! from CHARMM22 + BOND HC NC2 1000.000 {sd= 0.001} 1.000 BOND HC NH3 1000.000 {sd= 0.001} 1.040 BOND S S 1000.000 {sd= 0.001} 2.030 BOND CCIS CH1E 1000.000 {sd= 0.001} 1.525 ! CCIS is for cis peptide bond @@ -344,7 +467,6 @@ eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 ANGLe C NC2 HC 500.00 {sd= 0.031} 119.9992 ANGLe C NH1 CH1E 500.00 {sd= 0.031} 121.6541 ANGLe C NH1 CH2E 500.00 {sd= 0.031} 124.1226 - ANGLe C NH1 CH3E 500.00 {sd= 0.031} 124.1226 ! for NME ANGLe C NH1 CH2G 500.00 {sd= 0.031} 120.5859 ANGLe C NH1 H 500.00 {sd= 0.031} 119.2489 ANGLe C NH2 H 500.00 {sd= 0.031} 118.1853 @@ -363,7 +485,6 @@ eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 ANGLe C5 NH1 H 500.00 {sd= 0.031} 126.0497 ANGLe C5 NR CRH 500.00 {sd= 0.031} 105.7163 ANGLe C5W CH2E CH1E 500.00 {sd= 0.031} 113.5788 - ANGLe C5W CH2E CH2E 500.00 {sd= 0.031} 113.5788 ANGLe C5W CH2E HA 500.00 {sd= 0.031} 108.1831 ANGLe C5W CR1E HA 500.00 {sd= 0.031} 124.5037 ANGLe C5W CR1E NH1 500.00 {sd= 0.031} 110.0962 @@ -477,6 +598,7 @@ eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 ANGLe CH2G C OC 500.00 {sd= 0.031} 118.4971 ANGLe CH2G NH1 H 500.00 {sd= 0.031} 119.7297 ANGLe CH2G NH3 HC 500.00 {sd= 0.031} 109.4688 + ANGLe CH2P CH2E HA 500.00 {sd= 0.031} 111.1127 ANGLe CH2P CH2P HA 500.00 {sd= 0.031} 110.3818 ANGLe CH2P CH1P OH1 500.00 {sd= 0.031} 110.3818 ANGLe CH2P CH1P OHP 500.00 {sd= 0.031} 110.3818 @@ -506,15 +628,12 @@ eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 ANGLe CR1E CR1E CW 500.00 {sd= 0.031} 118.6734 ANGLe CR1E CR1E CY 500.00 {sd= 0.031} 121.1348 ANGLe CR1E CR1E CY2 500.00 {sd= 0.031} 119.6224 - ANGLe CR1E CR1W CY2 500.00 {sd= 0.031} 119.6224 - ANGLe CR1E CR1E CY2 500.00 {sd= 0.031} 119.6224 ANGLe CR1E CR1E HA 500.00 {sd= 0.031} 119.9433 ANGLe CR1E CR1W CR1W 500.00 {sd= 0.031} 121.4832 ANGLe CR1E CR1W HA 500.00 {sd= 0.031} 118.7598 ANGLe CR1E CW CW 500.00 {sd= 0.031} 118.8347 ANGLe CR1E CY CR1E 500.00 {sd= 0.031} 118.1392 ANGLe CR1E CY2 CR1E 500.00 {sd= 0.031} 120.3463 - ANGLe CR1E CY2 CR1W 500.00 {sd= 0.031} 120.3463 ANGLe CR1E CY2 OH1 500.00 {sd= 0.031} 119.8269 ANGLe CR1E CY2 OHP 500.00 {sd= 0.031} 119.8269 ANGLe CR1E CY2 OUF 500.00 {sd= 0.031} 119.8269 @@ -528,15 +647,12 @@ eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 ANGLe CR1H NH1 H 500.00 {sd= 0.031} 125.5054 ANGLe CR1W CR1E HA 500.00 {sd= 0.031} 119.1706 ANGLe CR1W CR1W CW 500.00 {sd= 0.031} 117.4515 - ANGLe CR1W CR1W CY2 500.00 {sd= 0.031} 119.6224 ANGLe CR1W CR1W HA 500.00 {sd= 0.031} 120.2616 ANGLe CR1W CW CW 500.00 {sd= 0.031} 122.4059 ANGLe CR1W CW NH1 500.00 {sd= 0.031} 130.1860 - ANGLe CR1W CY2 OH1 500.00 {sd= 0.031} 119.8269 ANGLe CRH NH1 H 500.00 {sd= 0.031} 126.0322 ANGLe CRHH NH1 H 500.00 {sd= 0.031} 125.1896 ANGLe CRHH NR H 500.00 {sd= 0.031} 125.1896 - ANGLe CW CR1E CY2 500.00 {sd= 0.031} 119.6224 ANGLe CW CR1E HA 500.00 {sd= 0.031} 121.0317 ANGLe CW CR1W HA 500.00 {sd= 0.031} 121.7822 ANGLe CW CW NH1 500.00 {sd= 0.031} 107.4081 @@ -544,7 +660,6 @@ eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 ANGLe CY CH2E HA 500.00 {sd= 0.031} 108.0910 ANGLe CY CR1E HA 500.00 {sd= 0.031} 119.1931 ANGLe CY2 CR1E HA 500.00 {sd= 0.031} 120.3261 - ANGLe CY2 CR1W HA 500.00 {sd= 0.031} 118.7598 ANGLe CY2 OH1 H 500.00 {sd= 0.031} 109.4984 ANGLe CY2 OHP PP 500.00 {sd= 0.031} 120.0000 ANGLe CY2 OUF SUF 500.00 {sd= 0.031} 120.0000 @@ -577,7 +692,6 @@ eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 ANGLe HA CH3E HA 500.00 {sd= 0.031} 109.4703 ANGLe HA CH3E SM 500.00 {sd= 0.031} 109.4700 ANGLe HA CH3E SE 500.00 {sd= 0.031} 109.4700 ! for MSE - ANGLe HA CH3E NH1 500.00 {sd= 0.031} 120.7000 ! for NME ANGLe HA CR1E NH1 500.00 {sd= 0.031} 125.8803 ANGLe HA CR1E NR 500.00 {sd= 0.031} 125.1878 ANGLe HA CR1H NH1 500.00 {sd= 0.031} 126.4359 @@ -632,7 +746,6 @@ eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 ANGLe CH2G CCIS NH1 500.00 {sd= 0.031} 116.3225 ANGLe CH2G CCIS O 500.00 {sd= 0.031} 120.6203 ANGLe CH2G CCIS OC 500.00 {sd= 0.031} 118.4971 - ANGLe CH3E NH1 H 500.00 {sd= 0.031} 117.1000 ! for NME ANGLe N CCIS O 500.00 {sd= 0.031} 122.0016 ANGLe NC2 CCIS NC2 500.00 {sd= 0.031} 119.7933 ANGLe NC2 CCIS NH1 500.00 {sd= 0.031} 120.1034 @@ -664,7 +777,6 @@ eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 ANGLE OR3 CD28 HD29 500.00 109.500 ANGLE OR3 CD28 CD29 500.00 109.500 - ! Residue PNS eval ($pd_v=$pd_x* 760.0) ANGLE P O3P CD28 $pd_v 120.000 eval ($pd_v=$pd_x* 720.0) ANGLE O3P CD28 HD28 $pd_v 109.500 @@ -780,7 +892,6 @@ eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 IMPRoper HA HA C HA 500.00 {sd= 0.031} 0 -70.4459 !EAB IMPRoper C CH1E O NH2 500.00 {sd= 0.031} 0 0.0124 IMPRoper C CH2E O NH2 500.00 {sd= 0.031} 0 0.0124 - IMPRoper C CH3E O NH2 500.00 {sd= 0.031} 0 0.0124 IMPRoper C CH2E OC OC 500.00 {sd= 0.031} 0 -0.0137 IMPRoper C CH2E OC OH1 500.00 {sd= 0.031} 0 -0.0137 IMPRoper C CH2G OC OC 500.00 {sd= 0.031} 0 0.0223 @@ -801,9 +912,7 @@ eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 IMPRoper C5 NH1 CRHH NR 500.00 {sd= 0.031} 0 -0.0660 IMPRoper C5 NR CRH NH1 500.00 {sd= 0.031} 0 0.0250 IMPRoper C5W CH1E HA HA 500.00 {sd= 0.031} 0 -70.0142 - IMPRoper C5W CH2E HA HA 500.00 {sd= 0.031} 0 -70.0142 IMPRoper C5W CW CR1E CR1E 500.00 {sd= 0.031} 0 -179.9506 - IMPRoper C5W CW CR1E CY2 500.00 {sd= 0.031} 0 -179.9506 IMPRoper C5W CW CW CR1W 500.00 {sd= 0.031} 0 179.9618 IMPRoper CF CH1E HA HA 500.00 {sd= 0.031} 0 -70.0169 IMPRoper CF CR1E CR1E CR1E 500.00 {sd= 0.031} 0 0.0069 @@ -821,9 +930,6 @@ eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 IMPRoper CH2E C NH1 CH2G 500.00 {sd= 0.031} 0 -179.9916 !for iso-peptidebond with GLY (AB 2015-10) IMPRoper CH1E C NH1 CH1E 500.00 {sd= 0.031} 0 -180.0067 IMPRoper CH1E C NH1 CH2E 500.00 {sd= 0.031} 0 -180.0067 - IMPRoper CH1E C NH1 CH3E 500.00 {sd= 0.031} 0 -180.0067 ! for NME - IMPRoper HA HA CH3E NH1 500.00 {sd= 0.031} 0 35.2640 ! for NME - IMPRoper CH2G C NH1 CH3E 500.00 {sd= 0.031} 0 -180.0067 ! for NME IMPRoper CH1E C NH1 CH2G 500.00 {sd= 0.031} 0 -180.0018 IMPRoper CH1E C NH2 H 500.00 {sd= 0.031} 0 0.0000 !c IMPRoper CH1E C NH1 H 500.00 {sd= 0.031} 0 0.0000 !c @@ -837,21 +943,16 @@ eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 IMPRoper CH1E CH1E HA HA 500.00 {sd= 0.031} 0 -69.6639 IMPRoper CH1P CH1E HA HA 500.00 {sd= 0.031} 0 -69.6639 IMPRoper CH2E C N HA 500.00 {sd= 0.031} 0 67.7957 - IMPRoper CH2E C NH1 H 500.00 {sd= 0.031} 0 0.0000 !c IMPRoper CH2E N C HA 500.00 {sd= 0.031} 0 67.7957 ! d-amino acid IMPRoper CH2E CCIS N HA 500.00 {sd= 0.031} 0 67.7957 ! cis pept IMPRoper CH2E N CCIS HA 500.00 {sd= 0.031} 0 67.7957 ! cis pept IMPRoper CH2E C NH1 HA 500.00 {sd= 0.031} 0 66.1640 ! d-amino acid IMPRoper CH2E NH1 C HA 500.00 {sd= 0.031} 0 66.1640 - IMPRoper CH2E NH1 HA HA 500.00 {sd= 0.031} 0 -70.8745 - IMPRoper CH2E C NH1 HA 500.00 {sd= 0.031} 0 66.1640 IMPRoper CH2E C NH1 CH1E 500.00 {sd= 0.031} 0 -180.0067 - IMPRoper CH2E C NH1 CH2E 500.00 {sd= 0.031} 0 -180.0067 IMPRoper CH2E NH1 C CH1E 500.00 {sd= 0.031} 0 -180.0067 ! d-amino acid IMPRoper CH2E CCIS NH1 HA 500.00 {sd= 0.031} 0 66.1640 IMPRoper CH2E NH1 CCIS HA 500.00 {sd= 0.031} 0 66.1640 ! d-amino acid IMPRoper CH2E C NH2 H 500.00 {sd= 0.031} 0 0.0000 - IMPRoper CH2E H C NH2 500.00 {sd= 0.031} 0 0.0032 IMPRoper CH2E C NH3 HA 500.00 {sd= 0.031} 0 66.3265 IMPRoper CH2E NH3 C HA 500.00 {sd= 0.031} 0 66.3265 IMPRoper CH2E C5W CW CW 500.00 {sd= 0.031} 0 179.9679 @@ -903,13 +1004,11 @@ eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 IMPRoper CR1E CR1E CR1E CR1E 500.00 {sd= 0.031} 0 -0.0034 IMPRoper CR1E CR1E CR1E HA 500.00 {sd= 0.031} 0 179.9935 IMPRoper CR1E CR1E CR1W CR1W 500.00 {sd= 0.031} 0 -0.0413 - IMPRoper CR1E CY2 CR1W CR1W 500.00 {sd= 0.031} 0 -0.0413 IMPRoper CR1E CR1E CR1W HA 500.00 {sd= 0.031} 0 -179.9535 IMPRoper CR1E CR1E CW CW 500.00 {sd= 0.031} 0 -0.0109 IMPRoper CR1E CR1E CY CR1E 500.00 {sd= 0.031} 0 0.0135 IMPRoper CR1E CR1E CY2 CR1E 500.00 {sd= 0.031} 0 0.0133 IMPRoper CR1E CR1E CY2 OH1 500.00 {sd= 0.031} 0 -179.9788 - IMPRoper CR1W CR1W CY2 OH1 500.00 {sd= 0.031} 0 -179.9788 IMPRoper CR1E CR1E CY2 OHP 500.00 {sd= 0.031} 0 -179.9788 IMPRoper CR1E CR1E CY2 OUF 500.00 {sd= 0.031} 0 -179.9788 IMPRoper CR1E CR1W CR1W CW 500.00 {sd= 0.031} 0 0.0360 @@ -918,7 +1017,6 @@ eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 IMPRoper CR1E CW CW NH1 500.00 {sd= 0.031} 0 -179.9720 IMPRoper CR1E CY CR1E HA 500.00 {sd= 0.031} 0 -179.9985 IMPRoper CR1E CY2 CR1E HA 500.00 {sd= 0.031} 0 179.9891 - IMPRoper CR1E CY2 CR1W HA 500.00 {sd= 0.031} 0 179.9891 IMPRoper CR1E NH1 C5 HA 500.00 {sd= 0.031} 0 -0.0175 IMPRoper CR1E NH1 CRH NR 500.00 {sd= 0.031} 0 -0.0206 IMPRoper CR1E NH1 CW CR1W 500.00 {sd= 0.031} 0 -179.9685 @@ -931,35 +1029,27 @@ eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 IMPRoper CR1H NH1 CRHH NH1 500.00 {sd= 0.031} 0 0.0534 IMPRoper CR1H NR CRHH NH1 500.00 {sd= 0.031} 0 0.0534 IMPRoper CR1W CR1E CR1E CW 500.00 {sd= 0.031} 0 0.0275 - IMPRoper CR1W CY2 CR1E CW 500.00 {sd= 0.031} 0 0.0275 IMPRoper CR1W CR1E CR1E HA 500.00 {sd= 0.031} 0 -179.9902 IMPRoper CR1W CR1W CR1E HA 500.00 {sd= 0.031} 0 179.9587 IMPRoper CR1W CR1W CW CW 500.00 {sd= 0.031} 0 -0.0194 IMPRoper CR1W CR1W CW NH1 500.00 {sd= 0.031} 0 179.9546 - IMPRoper CR1W CY2 CR1E HA 500.00 {sd= 0.031} 0 179.9891 - IMPRoper CR1W CR1W CY2 OH1 500.00 {sd= 0.031} 0 -179.9788 IMPRoper CRH NH1 NR HA 500.00 {sd= 0.031} 0 0.0429 IMPRoper CRH NR NH1 HA 500.00 {sd= 0.031} 0 -0.0123 IMPRoper CRHH NH1 NH1 HA 500.00 {sd= 0.031} 0 0.0414 IMPRoper CRHH NH1 NR HA 500.00 {sd= 0.031} 0 0.0414 - IMPRoper CW CW CR1E CY2 500.00 {sd= 0.031} 0 0.0275 IMPRoper CW CW NH1 H 500.00 {sd= 0.031} 0 179.9788 IMPRoper CW NH1 CR1E HA 500.00 {sd= 0.031} 0 -179.9528 IMPRoper CY CH1E HA HA 500.00 {sd= 0.031} 0 -70.0662 IMPRoper CY CR1E CR1E CY2 500.00 {sd= 0.031} 0 -0.0270 IMPRoper CY CR1E CR1E HA 500.00 {sd= 0.031} 0 -179.9841 - IMPRoper CY2 CR1W CR1W CW 500.00 {sd= 0.031} 0 0.0360 IMPRoper CY2 CR1E CR1E HA 500.00 {sd= 0.031} 0 179.9517 - IMPRoper CY2 CR1W CR1W HA 500.00 {sd= 0.031} 0 179.9517 IMPRoper H C CH2E NH1 500.00 {sd= 0.031} 0 0.0051 IMPRoper H C CH3E NH1 500.00 {sd= 0.031} 0 0.0051 IMPRoper H C5 CRH NH1 500.00 {sd= 0.031} 0 0.0263 IMPRoper H CR1H CRHH NH1 500.00 {sd= 0.031} 0 0.0000 ! added for doubly protonated HIS, 1/10/12 Pieter Hendrickx IMPRoper H CR1E CRH NH1 500.00 {sd= 0.031} 0 0.0000 ! added for doubly protonated HIS, 1/10/12 Pieter Hendrickx IMPRoper H C5 CRHH NH1 500.00 {sd= 0.031} 0 0.0282 - IMPRoper H H C NH1 500.00 {sd= 0.031} 0 0.0032 IMPRoper H H C NH2 500.00 {sd= 0.031} 0 0.0032 - IMPRoper HA C NH1 CH2E 500.00 {sd= 0.031} 0 66.1640 IMPRoper HA CH1E HA HA 500.00 {sd= 0.031} 0 -66.5692 IMPRoper HA CH2E HA HA 500.00 {sd= 0.031} 0 -66.5934 IMPRoper HA HA CH1E OH1 500.00 {sd= 0.031} 0 -69.8494 @@ -977,8 +1067,7 @@ eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 IMPRoper HA HA CH2E SE 500.00 {sd= 0.031} 0 -72.4655 ! for MSE IMPRoper HA HA CH2P N 500.00 {sd= 0.031} 0 -72.1561 IMPRoper HA HA CH1P N 500.00 {sd= 0.031} 0 -72.1561 - IMPRoper CY CR1E CR1E HA 500.00 {sd= 0.031} 0 -179.9841 - IMPRoper O C NH1 H 500.00 {sd= 0.031} 0 -179.9841 + IMPRoper OH1 HA CH2P N 500.00 {sd= 0.031} 0 -66.1521 IMPRoper OH1 HA CH1P N 500.00 {sd= 0.031} 0 -66.1521 IMPRoper OHP HA CH2P N 500.00 {sd= 0.031} 0 -66.1521 IMPRoper OHP HA CH1P N 500.00 {sd= 0.031} 0 -66.1521 @@ -1068,11 +1157,12 @@ eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 IMPRoper CH2P CCIS NH1 CH2P 500.00 0 0.0000 ! added impropers for Arg planarity to reduce chances of reaching singularity, ATB 8/12/10 - improper CH2E NH1 C NC2 500.0 0 0.0 ! omega torsion angle for ARG and to maintain proper NH1/NH2 stereochemistry - improper C NC2 NC2 NH1 500.0 0 0.0 - improper NH1 C NC2 HC 100.0 2 180.0 ! ARG -c-nh2 dihdedral angle +improper CH2E NH1 C NC2 500.0 0 0.0 ! omega torsion angle for ARG and to maintain proper NH1/NH2 stereochemistry +improper C NC2 NC2 NH1 500.0 0 0.0 +improper NH1 C NC2 HC 100.0 2 180.0 ! ARG -c-nh2 dihdedral angle ! Residue PNS + eval ($pd_v=$pd_x* 160.1) IMPR CD28 O3P HD28 HD29 $pd_v 0 35.264 eval ($pd_v=$pd_x* 160.1) IMPR CD29 CD28 CD30 CD31 $pd_v 0 35.264 eval ($pd_v=$pd_x* 160.1) IMPR CD30 CD29 HD31 HD32 $pd_v 0 35.264 @@ -1089,6 +1179,7 @@ eval ($pd_v=$pd_x* 160.1) IMPR CD43 CD42 HD44 HD45 $pd_v 0 35.264 ! Residue DRG + eval ($pd_v=$pd_x* 800.0) IMPR CHAO CHAS CHAI CHAJ $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CH_Y CHA OH_Y OHXT $pd_v 0 0.000 eval ($pd_v=$pd_x* 400.0) IMPR CHAS CHAC NHAQ CHAD $pd_v 0 35.264 @@ -1120,7 +1211,6 @@ eval ($pd_v=$pd_x* 400.0) IMPR NH_Y CHA HHAD HHAC $pd_v 0 35.264 DIHEdral NH1 CH1E CH2E C 2.00 3 0.0000 DIHEdral NH1 CH1E CH2E C5 2.00 3 0.0000 DIHEdral NH1 CH1E CH2E C5W 2.00 3 0.0000 - DIHEdral NH1 CH2E CH2E C5W 2.00 3 0.0000 DIHEdral NH1 CH1E CH2E CF 2.00 3 0.0000 DIHEdral NH1 CH1E CH2E CH1E 2.00 3 0.0000 DIHEdral NH1 CH1E CH2E CH2E 2.00 3 0.0000 @@ -1157,7 +1247,6 @@ eval ($pd_v=$pd_x* 400.0) IMPR NH_Y CHA HHAD HHAC $pd_v 0 35.264 ! CR3-CR2 (Planar) sidechain dihedrals (modified 09-MAR-00) DIHEdral CR1E C5W CH2E CH1E 1.00 2 0.0000 !Trp - DIHEdral CW C5W CH2E CH2E 1.00 2 0.0000 !Qsr DIHEdral CR1E CF CH2E CH1E 1.00 2 0.0000 !Phe DIHEdral NH1 C5 CH2E CH1E 0.60 1 0.0000 !His DIHEdral CR1H C5 CH2E CH1E 0.80 2 0.0000 !His @@ -1165,7 +1254,6 @@ eval ($pd_v=$pd_x* 400.0) IMPR NH_Y CHA HHAD HHAC $pd_v 0 35.264 DIHEdral CR1E C5 CH2E CH1E 0.80 2 0.0000 !His DIHEdral CH1E CH2E CY CR1E 1.00 2 0.0000 !Tyr DIHEDral CR1E CY2 OH1 H 2.00 2 90.000 !Tyr - DIHEDral CR1W CY2 OH1 H 2.00 2 90.000 !Qsr DIHEDral CR1E CY2 OHP PP 2.00 2 90.000 !Ptr,Typ DIHEDral CR1E CY2 OUF SUF 2.00 2 90.000 !Tys DIHEdral CH2E CH2E NH1 C 2.00 1 0.0000 !Arg @@ -1185,9 +1273,6 @@ eval ($pd_v=$pd_x* 400.0) IMPR NH_Y CHA HHAD HHAC $pd_v 0 35.264 DIHEdral HA CH3E SM CH2E 1.00 3 0.0000 !Met DIHEdral HA CH3E SE CH2E 1.00 3 0.0000 !MSE - ! added by M. Reau 01-06-21 - DIHEdral HA CH3E NH1 H 1.00 3 0.0000 !NME - ! added by Aart Nederveen July 3 2003 DIHEdral HA CH3E CH1E CCIS 1.00 3 0.0000 !Ala @@ -1819,7 +1904,6 @@ END NONBonded SF 0.250 3.550 0.031 3.550 !same as other S NONBonded FS 0.010 2.270 0.010 2.270 !taken from FE - NBFIX H H 14.013 1.67074 14.013 1.67074 NBFIX H HA 277.278 4.07473 277.278 4.07473 NBFIX H HC 14.013 1.67074 14.013 1.67074 @@ -1963,15 +2047,54 @@ END NBFIx H NR 44.200 1.000 44.200 1.000 NBFIx H O 44.200 1.000 44.200 1.000 NBFIx H OC 44.200 1.000 44.200 1.000 - NBFIx H OH1 44.200 1.000 44.200 1.000 + NBFIx H OH1 44.200 1.000 44.200 1.000 NBFIx HC NR 44.200 1.000 44.200 1.000 NBFIx HC O 44.200 1.000 44.200 1.000 NBFIx HC OC 44.200 1.000 44.200 1.000 - NBFIx HC OH1 44.200 1.000 44.200 1.000 + NBFIx HC OH1 44.200 1.000 44.200 1.000 end if +!------------------------------------------------------------------ set message=$old_message echo=$old_echo end +remarks file toppar/water-allhdg5-4.param +remarks +remarks PARAM19.SOL (solvent parameters) +remarks =========== +remarks available: TIPS3P and DMSO model + +set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) +set message=off echo=off end +checkversion 1.3 + +{* TIP3P model *} +{* =========== *} +BOND HT OT 450.0 0.9572 ! from TIPS3P geometry ( SHAKE w/PARAm) +BOND HT HT 0.0 1.5139 ! from TIPS3P geometry ( SHAKE w/PARAm) +ANGLE HT OT HT 55.0 104.52 ! FROM TIPS3P geometry + + + +{* original TIP3P for ALL interactions since we use OPLS for the protein *} + NONBONDED OT .1521 3.1506 .1521 3.1506 ! ALLOW WAT + !TIP3P OXYGEN PARAMETERS, adm jr., NBFIX obsolete + NONBONDED HT .0460 .4000 .0460 .4000 ! ALLOW WAT + !TIP3P HYDROGEN PARAMETERS, adm jr., NBFIX obsolete +{* *} ! DMSO parameters Alexandre Bonvin Utrecht University +{* DMSO model *} ! GROMOS parameters from Liu et al JACS 117:4363 (1995) +{* ========== *} +BOND CDMS SDMS 300.0 1.950 +BOND SDMS ODMS 350.0 1.530 + +ANGLE CDMS SDMS CDMS 110.0 97.40 +ANGLE CDMS SDMS ODMS 110.0 106.75 + +NONBONDED CDMS 0.2940 3.66 0.2940 3.66 +NONBONDED SDMS 0.2384 3.56 0.2384 3.56 +NONBONDED ODMS 0.0715 2.63 0.0715 2.63 + + +set message=$old_message echo=$old_echo end diff --git a/src/haddock/cns/toppar/haddock.top-store b/src/haddock/cns/toppar/haddock.top-store new file mode 100644 index 000000000..067cf015e --- /dev/null +++ b/src/haddock/cns/toppar/haddock.top-store @@ -0,0 +1,3939 @@ +remarks file toppar/ion.top +remarks topology and masses for common ions +remarks Dingle atom ion residues are given the name of the element. +remarks By default the atom will be uncharged (eg. the residue MG will +remarks contain the atom called MG with zero charge). +remarks To use the charged species the charge state is appended to +remarks the atom name (eg to use MG2+ the residue name is MG2, and the +remarks atom name is MG+2 and has charge +2.0). +remarks NOTE: not all ionic species are represented +remarks PDA 02/09/99 + +set echo=false end + +! checkversion 1.1 + +autogenerate angles=true end + +MASS LI 6.9410 ! lithium +MASS F 18.9984 ! fluorine +MASS NA 22.9898 ! sodium +MASS MG 24.3050 ! magnesium +MASS AL 26.9815 ! aluminum +MASS CL 35.4530 ! chlorine +MASS K 39.0980 ! potassium +MASS AR 39.9480 ! argon +MASS CA 40.0800 ! calcium +MASS V 50.9415 ! vanadium +MASS CR 51.9960 ! chromium +MASS MN 54.9380 ! manganese +MASS FE 55.8470 ! iron +MASS NI 58.6900 ! nickel +MASS CO 58.9332 ! cobalt +MASS CU 63.5460 ! copper +MASS ZN 65.3700 ! zinc +MASS AS 74.9216 ! arsenic +MASS BR 79.9040 ! bromine +MASS KR 83.8000 ! krypton +MASS SR 87.6200 ! strontium +MASS MO 95.9400 ! molybdenum +MASS AG 107.8680 ! silver +MASS CD 112.4100 ! cadmium +MASS I 126.9045 ! iodine +MASS XE 131.2900 ! xenon +MASS CS 132.9054 ! cesium +MASS HO 164.9304 ! holmium +MASS YB 173.0400 ! ytterbium +MASS OS 190.2000 ! osmium +MASS IR 192.2200 ! iridium +MASS PT 195.0800 ! platinum +MASS AU 196.9665 ! gold +MASS HG 200.5900 ! mercury +MASS PB 207.2000 ! lead +MASS U 238.0289 ! uranium + +MASS LI+1 6.9410 ! lithium 1+ +MASS F-1 18.9984 ! fluorine 1- +MASS NA+1 22.9898 ! sodium 1+ +MASS MG+2 24.3050 ! magnesium 2+ +MASS AL+3 26.9815 ! aluminum 3+ +MASS CL-1 35.4530 ! chloride 1- +MASS K+1 39.0980 ! potassium 1+ +MASS CA+2 40.0800 ! calcium 2+ +MASS V+2 50.9415 ! vanadium 2+ +MASS V+3 50.9415 ! vanadium 3+ +MASS CR+2 51.9960 ! chromium 2+ +MASS CR+3 51.9960 ! chromium 3+ +MASS MN+2 54.9380 ! manganese 2+ +MASS MN+3 54.9380 ! manganese 3+ +MASS FE+2 55.8470 ! iron 2+ +MASS FE+3 55.8470 ! iron 3+ +MASS NI+2 58.6900 ! nickel 2+ +MASS CO+2 58.9332 ! cobalt 2+ +MASS CO+3 58.9332 ! cobalt 3+ +MASS CU+1 63.5460 ! copper 1+ +MASS CU+2 63.5460 ! copper 2+ +MASS ZN+2 65.3700 ! zinc 2+ +MASS BR-1 79.9040 ! bromine 1- +MASS SR+2 87.6200 ! strontium 2+ +MASS MO+3 95.9400 ! molybdenum 3+ +MASS AG+1 107.8680 ! silver 1+ +MASS CD+2 112.4100 ! cadmium 2+ +MASS I-1 126.9045 ! iodine 1- +MASS CS+1 132.9054 ! cesium 1+ +MASS HO+3 164.9304 ! holmium 3+ +MASS YB+2 173.0400 ! ytterbium 2+ +MASS YB+3 173.0400 ! ytterbium 3+ +MASS OS+4 190.2000 ! osmium 4+ +MASS IR+3 192.2200 ! iridium 3+ +MASS PT+2 195.0800 ! platinum 2+ +MASS AU+1 196.9665 ! gold 1+ +MASS AU+3 196.9665 ! gold 3+ +MASS HG+1 200.5900 ! mercury 1+ +MASS HG+2 200.5900 ! mercury 2+ +MASS PB+2 207.2000 ! lead 2+ +MASS U+3 238.0289 ! uranium 3+ +MASS U+4 238.0289 ! uranium 4+ + +MASS SUF 32.0600 ! sulphate anion sulphur +MASS OUF 15.9994 ! sulphate anion oxygen +MASS PHF 30.9740 ! phosphate anion phosphorus +MASS OHF 15.9994 ! phosphate anion oxygen +MASS W 184.0000 ! tungstate anion tungsten +MASS OWF 15.9994 ! tungstate anion oxygen + +{- ========================== uncharged states ============================ -} + +RESIdue F {fluorine} + GROUp + ATOM F TYPE=F CHARge=0.0 END +END {F} + +RESIdue NA {sodium} + GROUp + ATOM NA TYPE=NA CHARge=0.0 END +END {NA} + +RESIdue MG {magnesium} + GROUp + ATOM MG TYPE=MG CHARge=0.0 END +END {MG} + +RESIdue AL {aluminum} + GROUp + ATOM AL TYPE=AL CHARge=0.0 END +END {AL} + +RESIdue CL {chlorine} + GROUp + ATOM CL TYPE=CL CHARge=0.0 END +END {CL} + +RESIdue K {potassium} + GROUp + ATOM K TYPE=K CHARge=0.0 END +END {K} + +RESIdue AR {argon} + GROUp + ATOM AR TYPE=AR CHARge=0.0 END +END {AR} + +RESIdue CA {calcium} + GROUp + ATOM CA TYPE=CA CHARge=0.0 END +END {CA} + +RESIdue V {vanadium} + GROUp + ATOM V TYPE=V CHARge=0.0 END +END {V} + +RESIdue CR {chromium} + GROUp + ATOM CR TYPE=CR CHARge=0.0 END +END {CR} + +RESIdue MN {manganese} + GROUp + ATOM MN TYPE=MN CHARge=0.0 END +END {MN} + +RESIdue FE {iron} + GROUp + ATOM FE TYPE=FE CHARge=0.0 END +END {FE} + +RESIdue NI {nickel} + GROUp + ATOM NI TYPE=NI CHARge=0.0 END +END {NI} + +RESIdue CO {cobalt} + GROUp + ATOM CO TYPE=CO CHARge=0.0 END +END {CO} + +RESIdue CU {copper} + GROUp + ATOM CU TYPE=CU CHARge=0.0 END +END {CU} + +RESIdue ZN {zinc} + GROUp + ATOM ZN TYPE=ZN CHARge=0.0 END +END {ZN} + +RESIdue AS {arsenic} + GROUp + ATOM AS TYPE=AS CHARge=0.0 END +END {AS} + +RESIdue BR {bromine} + GROUp + ATOM BR TYPE=BR CHARge=0.0 END +END {BR} + +RESIdue KR {krypton} + GROUp + ATOM KR TYPE=KR CHARge=0.0 END +END {KR} + +RESIdue SR {strontium} + GROUp + ATOM SR TYPE=SR CHARge=0.0 END +END {SR} + +RESIdue MO {molybdenum} + GROUp + ATOM MO TYPE=MO CHARge=0.0 END +END {MO} + +RESIdue AG {silver} + GROUp + ATOM AG TYPE=AG CHARge=0.0 END +END {AG} + +RESIdue CD {cadmium} + GROUp + ATOM CD TYPE=CD CHARge=0.0 END +END {CD} + +RESIdue I {iodine} + GROUp + ATOM I TYPE=I CHARge=0.0 END +END {I} + +RESIdue XE {xenon} + GROUp + ATOM XE TYPE=XE CHARge=0.0 END +END {XE} + +RESIdue CS {cesium} + GROUp + ATOM CS TYPE=CS CHARge=0.0 END +END {CS} + +RESIdue HO {holmium} + GROUp + ATOM HO TYPE=HO CHARge=0.0 END +END {HO} + +RESIdue YB {ytterbium} + GROUp + ATOM YB TYPE=YB CHARge=0.0 END +END {YB} + +RESIdue OS {osmium} + GROUp + ATOM OS TYPE=OS CHARge=0.0 END +END {OS} + +RESIdue IR {iridium} + GROUp + ATOM IR TYPE=IR CHARge=0.0 END +END {IR} + +RESIdue PT {platinum} + GROUp + ATOM PT TYPE=PT CHARge=0.0 END +END {PT} + +RESIdue AU {gold} + GROUp + ATOM AU TYPE=AU CHARge=0.0 END +END {AU} + +RESIdue HG {mercury} + GROUp + ATOM HG TYPE=HG CHARge=0.0 END +END {HG} + +RESIdue PB {lead} + GROUp + ATOM PB TYPE=PB CHARge=0.0 END +END {PB} + +RESIdue U {uranium} + GROUp + ATOM U TYPE=U CHARge=0.0 END +END {U} + +{- ============================ ionic states ============================== -} + +RESIdue LI1 {lithium 1+} + GROUp + ATOM LI+1 TYPE=LI+1 CHARge=+1.0 END +END {LI1} + +RESIdue F1 {fluorine 1-} + GROUp + ATOM F-1 TYPE=F-1 CHARge=-1.0 END +END {F1} + +RESIdue NA1 {sodium 1+} + GROUp + ATOM NA+1 TYPE=NA+1 CHARge=+1.0 END +END {NA1} + +RESIdue MG2 {magnesium 2+} + GROUp + ATOM MG+2 TYPE=MG+2 CHARge=+2.0 END +END {MG2} + +RESIdue AL3 {aluminum 3+} + GROUp + ATOM AL+3 TYPE=AL+3 CHARge=+3.0 END +END {AL3} + +RESIdue CL1 {chloride 1-} + GROUp + ATOM CL-1 TYPE=CL-1 CHARge=-1.0 END +END {CL1} + +RESIdue K1 {potassium 1+} + GROUp + ATOM K+1 TYPE=K+1 CHARge=+1.0 END +END {K1} + +RESIdue CA2 {calcium 2+} + GROUp + ATOM CA+2 TYPE=CA+2 CHARge=+2.0 END +END {CA2} + +RESIdue V2 {vanadium 2+} + GROUp + ATOM V+2 TYPE=V+2 CHARge=+2.0 END +END {V2} + +RESIdue V3 {vanadium 3+} + GROUp + ATOM V+3 TYPE=V+3 CHARge=+3.0 END +END {V3} + +RESIdue CR2 {chromium 2+} + GROUp + ATOM CR+2 TYPE=CR+2 CHARge=+2.0 END +END {CR2} + +RESIdue CR3 {chromium 3+} + GROUp + ATOM CR+3 TYPE=CR+3 CHARge=+3.0 END +END {CR3} + +RESIdue MN2 {manganese 2+} + GROUp + ATOM MN+2 TYPE=MN+2 CHARge=+2.0 END +END {MN2} + +RESIdue MN3 {manganese 3+} + GROUp + ATOM MN+3 TYPE=MN+3 CHARge=+3.0 END +END {MN3} + +RESIdue FE2 {iron 2+} + GROUp + ATOM FE+2 TYPE=FE+2 CHARge=+2.0 END +END {FE2} + +RESIdue FE3 {iron 3+} + GROUp + ATOM FE+3 TYPE=FE+3 CHARge=+3.0 END +END {FE3} + +RESIdue NI2 {nickel 2+} + GROUp + ATOM NI+2 TYPE=NI+2 CHARge=+2.0 END +END {NI2} + +RESIdue CO2 {cobalt 2+} + GROUp + ATOM CO+2 TYPE=CO+2 CHARge=+2.0 END +END {CO2} + +RESIdue CO3 {cobalt 3+} + GROUp + ATOM CO+3 TYPE=CO+3 CHARge=+3.0 END +END {CO3} + +RESIdue CU1 {copper 1+} + GROUp + ATOM CU+1 TYPE=CU+1 CHARge=+1.0 END +END {CU1} + +RESIdue CU2 {copper 2+} + GROUp + ATOM CU+2 TYPE=CU+2 CHARge=+2.0 END +END {CU2} + +RESIdue ZN2 {zinc 2+} + GROUp + ATOM ZN+2 TYPE=ZN+2 CHARge=+0.96 END ! changed AB for better ZN coordination by CYF +END {ZN2} + +RESIdue BR1 {bromine 1-} + GROUp + ATOM BR-1 TYPE=BR-1 CHARge=-1.0 END +END {BR1} + +RESIdue SR2 {strontium 2+} + GROUp + ATOM SR+2 TYPE=SR+2 CHARge=+2.0 END +END {SR2} + +RESIdue MO3 {molybdenum 3+} + GROUp + ATOM MO+3 TYPE=MO+3 CHARge=+3.0 END +END {MO3} + +RESIdue AG1 {silver 1+} + GROUp + ATOM AG+1 TYPE=AG+1 CHARge=+1.0 END +END {AG1} + +RESIdue CD2 {cadmium 2+} + GROUp + ATOM CD+2 TYPE=CD+2 CHARge=+2.0 END +END {CD2} + +RESIdue I1 {iodine 1-} + GROUp + ATOM I-1 TYPE=I-1 CHARge=-1.0 END +END {I1} + +RESIdue CS1 {cesium 1+} + GROUp + ATOM CS+1 TYPE=CS+1 CHARge=+1.0 END +END {CS1} + +RESIdue HO3 {holmium 3+} + GROUp + ATOM HO+3 TYPE=HO+3 CHARge=+3.0 END +END {HO3} + +RESIdue YB2 {ytterbium 2+} + GROUp + ATOM YB+2 TYPE=YB+2 CHARge=+2.0 END +END {YB2} + +RESIdue YB3 {ytterbium 3+} + GROUp + ATOM YB+3 TYPE=YB+3 CHARge=+3.0 END +END {YB3} + +RESIdue OS4 {osmium 4+} + GROUp + ATOM OS+4 TYPE=OS+4 CHARge=+4.0 END +END {OS4} + +RESIdue IR3 {iridium 3+} + GROUp + ATOM IR+3 TYPE=IR+3 CHARge=+3.0 END +END {IR3} + +RESIdue PT2 {platinum 2+} + GROUp + ATOM PT+2 TYPE=PT+2 CHARge=+2.0 END +END {PT2} + +RESIdue AU1 {gold 1+} + GROUp + ATOM AU+1 TYPE=AU+1 CHARge=+1.0 END +END {AU1} + +RESIdue AU3 {gold 3+} + GROUp + ATOM AU+3 TYPE=AU+3 CHARge=+3.0 END +END {AU3} + +RESIdue HG1 {mercury 1+} + GROUp + ATOM HG+1 TYPE=HG+1 CHARge=+1.0 END +END {HG1} + +RESIdue HG2 {mercury 2+} + GROUp + ATOM HG+2 TYPE=HG+2 CHARge=+2.0 END +END {HG2} + +RESIdue PB2 {lead 2+} + GROUp + ATOM PB+2 TYPE=PB+2 CHARge=+2.0 END +END {PB2} + +RESIdue U3 {uranium 3+} + GROUp + ATOM U+3 TYPE=U+3 CHARge=+3.0 END +END {U3} + +RESIdue U4 {uranium 4+} + GROUp + ATOM U+4 TYPE=U+4 CHARge=+4.0 END +END {U4} + +{- ========================= multi-atom species =========================== -} + +RESIdue SO4 {Sulphate} + GROUP + ATOM S TYPE=SUF CHARGE=+2.0 END + ATOM O1 TYPE=OUF CHARGE=-1.0 END + ATOM O2 TYPE=OUF CHARGE=-1.0 END + ATOM O3 TYPE=OUF CHARGE=-1.0 END + ATOM O4 TYPE=OUF CHARGE=-1.0 END + + BOND S O1 + BOND S O2 + BOND S O3 + BOND S O4 + +END {SO4} + +RESIdue PO4 {Phosphate} + GROUP + ATOM P TYPE=PHF CHARGE=+2.0 END + ATOM O1 TYPE=OHF CHARGE=-1.0 END + ATOM O2 TYPE=OHF CHARGE=-1.0 END + ATOM O3 TYPE=OHF CHARGE=-1.0 END + ATOM O4 TYPE=OHF CHARGE=-1.0 END + + BOND P O1 + BOND P O2 + BOND P O3 + BOND P O4 + +END {PO4} + +RESIdue WO4 {Tungstate} + GROUP + ATOM W TYPE=W CHARGE=+2.0 END + ATOM O1 TYPE=OWF CHARGE=-1.0 END + ATOM O2 TYPE=OWF CHARGE=-1.0 END + ATOM O3 TYPE=OWF CHARGE=-1.0 END + ATOM O4 TYPE=OWF CHARGE=-1.0 END + + BOND W O1 + BOND W O2 + BOND W O3 + BOND W O4 + +END {WO4} + +set echo=true end +! Put in this file your ligand topology if needed +remarks file toppar/protein-allhdg5-4.top +remarks +remarks file topallhdg.pro version 5.4 date 07-July-10 +remarks for file parallhdg.pro version 5.4 date 07-July-10 or later +remarks Geometric energy function parameters for distance geometry and +remarks simulated annealing. +remarks Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris +remarks This file contains modifications from M. Williams, UCL London +remarks and multiple modifications for HADDOCK from A. Bonvin, Utrecht University +remarks Last modification 24-09-2014 + +set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) +set message=off echo=off end + +checkversion 1.3 + +!***********************************************************************! +! Copyright (C) 1995,1996 by Michael Nilges. All rights reserved. ! +! Copying and redistribution of this files is authorized only if etiher ! +! (1) you make absolutely no changes to your copy, including name, or ! +! (2) if you do make changes, you name it something other than ! +! topallhdg.pro and topallhdg.x.xx.pro, and clearly mark the changes. ! +! The information in this software is subject to change without notice ! +! and should not be construed as a commitment by the EMBL or by the ! +! authors. Neither the EMBL, Yale University, nor the authors assume ! +! responsibility for the use or reliability of this software. ! +! We do hope, however, to get responses from users, especially when ! +! errors have been found. ! +!***********************************************************************! +! Description: ! +! This parameter file was originally derived from the CHARMM parameter ! +! file PARMALLH6. It was designed specifically for the initial stages ! +! of calculating structures from NMR restraints. ! +!***********************************************************************! +! History: +! HADDOCK2.2, additions for CFE (CYS with iron cluster) +! CNS v1.3, revision 7, 1-10-2012, added improper NE2 CE1 CD2 HE2 for HIS residue +! CNS V1.3, revision 7, 11-08-2011, changed changes in CYF residue for CB and SG +! CNS v1.3, revision 6, 8-19-2011, added MSE residue +! CNS v1.3, revision 2, 12-Aug-10, modified impropers to maintain Arg planarity, proper stereochemical NH1, NH2 assignments without causing singularities. +! CNS v1.3 (27-Feb-10): changed OT1, OT2 to O, OXT, respectively +! version 5.3 (13-Feb-02) : merged UCL version with EMBL version +! version UCL (07-JUL-01) : added new MULT disulphide/sidechain COO dihedral parameters +! version UCL (03-JUL-01) : added new MULT phi/psi dihedral related parameters +! version UCL (14-MAR-00) : modified peptide bond parameters for flexible omega +! version UCL (12-MAR-00) : added C and N terminus and disulphide dihedrals +! version UCL (09-MAR-00) : TYR O-H planarity & LYS NH3 stagger +! & HIS dihedrals modified +! version 5.2 (18-Jun-99) : new cis peptide patch +! version 4.03 (04-APR-99) : THR CB atom type corrected +! version 4.02 (17-DEC-97) : Histidine hbond acceptor/donor corrected +! version 4.01 (29-Jul-96) : all covalent parameters +! version 4.00 (19-Jul-96) : all atom types from CSDX implemented +! version 3.00 (24-Oct-95) : mapped CSDX parmameters on parallhdg, +! no changes in topallhdg +! previous modifications: +! proline residue modified, puckering enforced (MN) +! added hbond acceptor and donor definitions for analysis (MN) +! all references to internal coordinates (IC's) removed (MN) +! added stereospecific impropers for all pro-chiral centers (ATB, JK) +! all dihedrals defining planarity converted to impropers (MN, PK) +! additional impropers at planar centers (MN) +!***********************************************************************! + +autogenerate + angles=true + dihedrals=false +end + +mass DD 100.000 +mass H 1.008 +mass HC 1.008 +mass HA 1.008 +mass C 12.011 +mass CCIS 12.011 +mass CH1E 12.011 +mass CH2E 12.011 +mass CH3E 12.011 +mass CH2G 12.011 +mass CH1P 12.011 +mass CH2P 12.011 +mass C5W 12.011 +mass CW 12.011 + +mass CR1E 12.011 +mass C5 12.011 +mass CRH 12.011 +mass CR1H 12.011 +mass CR1W 12.011 +mass CRHH 12.011 +mass CF 12.011 +mass CY 12.011 +mass CY2 12.011 +mass N 14.007 +mass NR 14.007 +mass NH1 14.007 +mass NH2 14.007 +mass NH3 14.007 +mass NC2 14.007 +mass NC3 14.007 +mass NC4 14.007 +mass O 15.999 +mass OP1 15.999 +mass OR3 15.999 +mass OC 15.999 +mass OH1 15.999 +mass OHP 15.999 +mass OUF 15.999 +mass PP 30.97400 +mass SH1E 32.060 +mass SM 32.060 +mass S 32.060 +mass SF 32.060 +mass SUF 32.060 +mass FS 55.847 ! iron (for CFE - iron sulfur cluster) +mass SE 78.960 ! selenium (for MSE) + +MASS CHAC 15.0350 ! equivalent to CH3 +MASS CHAS 12.0110 ! equivalent to CH0 +MASS CHAD 15.0350 ! equivalent to CH3 +MASS NHAQ 14.0067 ! equivalent to NL +MASS OHAH 15.9994 ! equivalent to OA +MASS HHAA 1.0080 ! equivalent to HO +MASS CHAR 12.0110 ! equivalent to CH0 +MASS CHAA 15.0350 ! equivalent to CH3 +MASS CHAB 15.0350 ! equivalent to CH3 +MASS CHAI 13.0190 ! equivalent to CR51 +MASS CHAO 12.0110 ! equivalent to CB +MASS CHAJ 14.0270 ! equivalent to CH2 +MASS SHAL 32.0600 ! equivalent to S +MASS SHAM 32.0600 ! equivalent to S +MASS CHB 14.0270 ! equivalent to CH2 +MASS CHA 13.0190 ! equivalent to CH1 +MASS CH_Y 12.0110 ! equivalent to C +MASS OHXT 15.9994 ! equivalent to OM +MASS OH_Y 15.9994 ! equivalent to OM +MASS NH_Y 14.0067 ! equivalent to NL +MASS HHAC 1.0080 ! equivalent to H +MASS HHAD 1.0080 ! equivalent to H +MASS HHAB 1.0080 ! equivalent to H + +MASS CD28 12.0110 ! equivalent to CH2 +MASS HD28 1.0080 ! equivalent to HC +MASS HD29 1.0080 ! equivalent to HC +MASS CD29 12.0110 ! equivalent to CH0 +MASS CD30 12.0110 ! equivalent to CH3 +MASS HD31 1.0080 ! equivalent to HC +MASS HD32 1.0080 ! equivalent to HC +MASS HD30 1.0080 ! equivalent to HC +MASS CD31 12.0110 ! equivalent to CH3 +MASS HD34 1.0080 ! equivalent to HC +MASS HD35 1.0080 ! equivalent to HC +MASS HD33 1.0080 ! equivalent to HC +MASS CD32 12.0110 ! equivalent to CH1 +MASS HD36 1.0080 ! equivalent to HC +MASS OD33 15.9994 ! equivalent to OA +MASS HD46 1.0080 ! equivalent to H +MASS CD34 12.0110 ! equivalent to C +MASS OD35 15.9994 ! equivalent to O +MASS ND36 14.0067 ! equivalent to N +MASS HD48 1.0080 ! equivalent to H +MASS CD37 12.0110 ! equivalent to CH2 +MASS HD37 1.0080 ! equivalent to HC +MASS HD38 1.0080 ! equivalent to HC +MASS CD38 12.0110 ! equivalent to CH2 +MASS HD39 1.0080 ! equivalent to HC +MASS HD4A 1.0080 ! equivalent to HC +MASS CD39 12.0110 ! equivalent to C +MASS OD40 15.9994 ! equivalent to O +MASS ND41 14.0067 ! equivalent to N +MASS HD41 1.0080 ! equivalent to H +MASS CD42 12.0110 ! equivalent to CH2 +MASS HD42 1.0080 ! equivalent to HC +MASS HD43 1.0080 ! equivalent to HC +MASS CD43 12.0110 ! equivalent to CH2 +MASS HD44 1.0080 ! equivalent to HC +MASS HD45 1.0080 ! equivalent to HC +MASS SD44 32.0600 ! equivalent to S +MASS HD47 1.0080 ! equivalent to H + +!---------------------------------------------------------------------- + +residue CYM +GROUP + ATOM CAC TYPE= CHAC CHARGE= 0.000 END + ATOM CAS TYPE= CHAS CHARGE= 0.000 END + ATOM CAD TYPE= CHAD CHARGE= 0.000 END + ATOM NAQ TYPE= NHAQ CHARGE= 0.265 END + ATOM OAH TYPE= OHAH CHARGE=-0.700 END + ATOM HAA TYPE= HHAA CHARGE= 0.435 END + ATOM CAR TYPE= CHAR CHARGE= 0.000 END + ATOM CAA TYPE= CHAA CHARGE= 0.000 END + ATOM CAB TYPE= CHAB CHARGE= 0.000 END + ATOM CAI TYPE= CHAI CHARGE= 0.000 END + ATOM CAO TYPE= CHAO CHARGE= 0.000 END + ATOM CAJ TYPE= CHAJ CHARGE= 0.080 END + ATOM SAL TYPE= SHAL CHARGE=-0.080 END + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.080 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom SG type=S charge=-0.080 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB SG bond SG HG + bond CA C + bond C O + + BOND CAC CAS + BOND CAS CAD + BOND CAS NAQ + BOND CAS CAO + BOND NAQ OAH + BOND NAQ CAR + BOND OAH HAA + BOND CAR CAA + BOND CAR CAB + BOND CAR CAI + BOND CAI CAO + BOND CAO CAJ + BOND CAJ SAL + BOND SAL SG + + ANGLE CAC CAS CAD + ANGLE CAC CAS NAQ + ANGLE CAC CAS CAO + ANGLE CAD CAS NAQ + ANGLE CAD CAS CAO + ANGLE NAQ CAS CAO + ANGLE CAS NAQ OAH + ANGLE CAS NAQ CAR + ANGLE OAH NAQ CAR + ANGLE NAQ OAH HAA + ANGLE NAQ CAR CAA + ANGLE NAQ CAR CAB + ANGLE NAQ CAR CAI + ANGLE CAA CAR CAB + ANGLE CAA CAR CAI + ANGLE CAB CAR CAI + ANGLE CAR CAI CAO + ANGLE CAS CAO CAI + ANGLE CAS CAO CAJ + ANGLE CAI CAO CAJ + ANGLE CAO CAJ SAL + ANGLE CAJ SAL SG + ANGLE SAL SG CB + + + improper HA N C CB !chirality CA + improper HB1 HB2 CA SG !stereo CB + IMPROPER CAO CAS CAI CAJ + IMPROPER CAS CAC NAQ CAD + IMPROPER NAQ CAS OAH CAR + IMPROPER CAR NAQ CAB CAA + + dihedral SG CB CA N + DIHEDRAL CAC CAS NAQ CAR + DIHEDRAL CAC CAS CAO CAJ + DIHEDRAL CAS NAQ OAH HAA + DIHEDRAL CAI CAR NAQ CAS + DIHEDRAL NAQ CAR CAI CAO + DIHEDRAL CAR CAI CAO CAJ + DIHEDRAL CAS CAO CAJ SAL + DIHEDRAL SG SAL CAJ CAO + DIHEDRAL CB SG SAL CAJ + DIHEDRAL SAL SG CB CA + + DONO HN N + DONO HG SG + !!! ACCE SG !REMOVED, ATB + ACCE O C + +END + +!---------------------------------------------------------------------- + +residue ALA + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH3E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom HB3 type=HA charge= 0.000 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 bond CB HB3 + bond CA C + bond C O + + improper HA N C CB ! chirality CA + improper HB1 HB2 CA HB3 ! methyl CB + + dihedral HB1 CB CA C ! methyl stagger UCL 12-MAR-00 + + DONO HN N + ACCE O C +end + +!---------------------------------------------------------------------- + +residue ARG + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CH2E charge= 0.070 end + atom HG1 type=HA charge= 0.000 end + atom HG2 type=HA charge= 0.000 end + atom CD type=CH2E charge= 0.310 end + atom HD1 type=HA charge= 0.000 end + atom HD2 type=HA charge= 0.000 end + atom NE type=NH1 charge=-0.700 end + atom HE type=H charge= 0.440 end + atom CZ type=C charge= 0.640 end + atom NH1 type=NC2 charge=-0.800 end + atom HH11 type=HC charge= 0.460 end + atom HH12 type=HC charge= 0.460 end + atom NH2 type=NC2 charge=-0.800 end + atom HH21 type=HC charge= 0.460 end + atom HH22 type=HC charge= 0.460 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG bond CG HG1 bond CG HG2 + bond CG CD bond CD HD1 bond CD HD2 + bond CD NE bond NE HE + bond NE CZ + bond CZ NH1 bond NH1 HH11 bond NH1 HH12 + bond CZ NH2 bond NH2 HH21 bond NH2 HH22 + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper NE CD CZ HE + +! modified impropers for Arg planarity to reduce chances of reaching singularity, ATB 8/12/10 +! improper CZ NE NH1 NH2 + improper CZ NH1 NH2 NE !planar CZ + + improper NH1 CZ HH11 HH12 + improper NH2 CZ HH21 HH22 + improper NE CZ NH1 HH11 + improper NE CZ NH2 HH21 + +! modified impropers for Arg planarity to reduce chances of reaching singularity, ATB 8/12/10 +!! improper CZ NH2 HE NE ! planar CZ ! commented out and replaced with improper that does not involve a hydrogen + improper CD NE CZ NH1 ! note: this one is defined as a dihedral in the protein.top file + +! added impropers for Arg planarity to reduce chances of reaching singularity, ATB 8/12/10 + improper NE CZ NH1 HH11 !note: one improper for each hydrogen ! these are defined as dihedrals in the protein.top file + improper NE CZ NH2 HH21 ! + improper NE CZ NH1 HH12 ! + improper NE CZ NH2 HH22 ! + + + improper HB1 HB2 CA CG !stereo CB + improper HG1 HG2 CB CD !stereo CG + improper HD1 HD2 CG NE !stereo CD + + + dihedral CG CB CA N + dihedral CD CG CB CA + dihedral NE CD CG CB + dihedral CZ NE CD CG + + DONO HN N + DONO HE NE + DONO HH11 NH1 + DONO HH12 NH1 + DONO HH21 NH2 + DONO HH22 NH2 + ACCE O C +end + +!---------------------------------------------------------------------- + +residue ASN + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge=-0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=C charge= 0.500 end + atom OD1 type=O charge=-0.500 end + atom ND2 type=NH2 charge=-0.850 end + atom HD21 type=H charge= 0.425 end + atom HD22 type=H charge= 0.425 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG + bond CG OD1 + bond CG ND2 bond ND2 HD21 bond ND2 HD22 + bond CA C + bond C O + + improper HA N C CB ! chirality CA + improper CG CB OD1 ND2 + improper ND2 CG HD21 HD22 + improper CB CG ND2 HD21 + improper HB1 HB2 CA CG ! stereo CB + + dihedral CG CB CA N + dihedral OD1 CG CB CA ! mult 2 ! UCL + + DONO HN N + DONO HD21 ND2 + DONO HD22 ND2 + ACCE OD1 CG + ACCE O C +end + +!---------------------------------------------------------------------- + +residue ASP + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge=-0.100 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=C charge= 0.700 end + atom OD1 type=OC charge=-0.800 end + atom OD2 type=OC charge=-0.800 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG + bond CG OD1 + bond CG OD2 + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper CG CB OD1 OD2 + improper HB1 HB2 CA CG !stereo CB + + dihedral CG CB CA N + + dihedral OD1 CG CB CA + + DONO HN N + ACCE OD1 CG + ACCE OD2 CG + ACCE O C +end + +!---------------------------------------------------------------------- + +residue ASH + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=C charge= 0.500 end + atom OD1 type=OC charge=-0.500 end + atom OD2 type=OH1 charge=-0.450 end + atom HD2 type=H charge= 0.450 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG + bond CG OD1 + bond CG OD2 bond OD2 HD2 + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper CG CB OD1 OD2 + improper HB1 HB2 CA CG !stereo CB + + dihedral CG CB CA N + + dihedral OD1 CG CB CA + + DONO HN N + DONO HD2 OD2 + ACCE OD1 CG + ACCE OD2 CG + ACCE O C +end + +!---------------------------------------------------------------------- + +residue CSP + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.080 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom SG type=SM charge=-0.440 end + atom P type=PP charge= 0.520 end + atom O1P type=OP1 charge=-0.720 end + atom O2P type=OP1 charge=-0.720 end + atom O3P type=OR3 charge=-0.720 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB SG bond SG P + bond P O1P + bond P O2P + bond P O3P + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper HB1 HB2 CA SG !stereo CB + improper SG P O3P O1P + + dihedral SG CB CA N + dihedral CB SG P O3P + + DONO HN N + ACCE O C + ACCE O1P P + ACCE O2P P + ACCE O3P P + +end + +!---------------------------------------------------------------------- + +residue CFE + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge=-0.020 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom SG type=SH1E charge=-0.720 end + atom FE1 type=FS charge= 0.870 end + atom SF1 type=SF charge=-0.560 end + atom FE2 type=FS charge= 0.870 end + atom SF2 type=SF charge=-0.560 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB SG bond SG FE1 + bond FE1 SF1 bond SF1 FE2 + bond FE1 SF2 bond SF2 FE2 + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper HB1 HB2 CA SG !stereo CB + + dihedral SG CB CA N + + DONO HN N + !!! ACCE SG !REMOVED, ATB + ACCE O C +end + +!---------------------------------------------------------------------- + +residue CYC ! special for covalent docking - vdw of Sulphur reduced + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom SG type=SH1C charge= 0.000 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB SG + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper HB1 HB2 CA SG !stereo CB + + dihedral SG CB CA N + + DONO HN N + !!! ACCE SG !REMOVED, ATB + ACCE O C +end + +!---------------------------------------------------------------------- + +residue CYF + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge=-0.020 end ! charged AB for better Zn coordination + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom SG type=SH1E charge=-0.720 end ! charged AB for better Zn coordination + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB SG + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper HB1 HB2 CA SG !stereo CB + + dihedral SG CB CA N + + DONO HN N + !!! ACCE SG !REMOVED, ATB + ACCE O C +end + +!---------------------------------------------------------------------- + +residue CYS + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.180 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom SG type=SH1E charge=-0.450 end + atom HG type=H charge= 0.270 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB SG bond SG HG + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper HB1 HB2 CA SG !stereo CB + + dihedral SG CB CA N + + DONO HN N + DONO HG SG + !!! ACCE SG !REMOVED, ATB + ACCE O C +end + +!---------------------------------------------------------------------- + +residue GLN + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CH2E charge= 0.000 end + atom HG1 type=HA charge= 0.000 end + atom HG2 type=HA charge= 0.000 end + atom CD type=C charge= 0.500 end + atom OE1 type=O charge=-0.500 end + atom NE2 type=NH2 charge=-0.850 end + atom HE21 type=H charge= 0.425 end + atom HE22 type=H charge= 0.425 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG bond CG HG1 bond CG HG2 + bond CG CD + bond CD OE1 + bond CD NE2 bond NE2 HE21 bond NE2 HE22 + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper CD CG OE1 NE2 + improper NE2 CD HE21 HE22 + improper CG CD NE2 HE21 + improper HB1 HB2 CA CG !stereo CB + improper HG1 HG2 CB CD !stereo CG + + dihedral CG CB CA N + dihedral CD CG CB CA + dihedral OE1 CD CG CB + + DONO HN N + DONO HE21 NE2 + DONO HE22 NE2 + ACCE OE1 CD + ACCE O C +end + +!---------------------------------------------------------------------- + +residue GLU + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CH2E charge=-0.100 end + atom HG1 type=HA charge= 0.000 end + atom HG2 type=HA charge= 0.000 end + atom CD type=C charge= 0.700 end + atom OE1 type=OC charge=-0.800 end + atom OE2 type=OC charge=-0.800 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG bond CG HG1 bond CG HG2 + bond CG CD + bond CD OE1 + bond CD OE2 + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper CD CG OE1 OE2 + improper HB1 HB2 CA CG !stereo CB + improper HG1 HG2 CB CD !stereo CG + + dihedral CG CB CA N + dihedral CD CG CB CA + dihedral OE1 CD CG CB ! mult 2 ! UCL + + DONO HN N + ACCE OE1 CD + ACCE OE2 CD + ACCE O C +end + +!---------------------------------------------------------------------- + +residue GLH + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CH2E charge= 0.000 end + atom HG1 type=HA charge= 0.000 end + atom HG2 type=HA charge= 0.000 end + atom CD type=C charge= 0.500 end + atom OE1 type=OC charge=-0.500 end + atom OE2 type=OH1 charge=-0.450 end + atom HE2 type=H charge= 0.450 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG bond CG HG1 bond CG HG2 + bond CG CD + bond CD OE1 + bond CD OE2 bond OE2 HE2 + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper CD CG OE1 OE2 + improper HB1 HB2 CA CG !stereo CB + improper HG1 HG2 CB CD !stereo CG + + dihedral CG CB CA N + dihedral CD CG CB CA + dihedral OE1 CD CG CB ! mult 2 ! UCL + + DONO HN N + DONO HE2 OE2 + ACCE OE1 CD + ACCE OE2 CD + ACCE O C +end + +!---------------------------------------------------------------------- + +residue GLY + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH2G charge= 0.200 end + atom HA1 type=HA charge= 0.000 end + atom HA2 type=HA charge= 0.000 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA1 bond CA HA2 + bond CA C + bond C O + + DONO HN N + ACCE O C + + improper HA1 HA2 N C !stereo CA +end + +!---------------------------------------------------------------------- + +residue NEP + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=C5 charge= 0.330 end + atom ND1 type=NH1 charge=-0.540 end + atom HD1 type=H charge= 0.460 end + atom CD2 type=CR1H charge= 0.330 end + atom HD2 type=HA charge= 0.000 end + atom CE1 type=CRHH charge= 0.500 end + atom HE1 type=HA charge= 0.000 end + atom NE2 type=NR charge=-0.440 end + atom P type=PP charge= 0.520 end + atom O1P type=OP1 charge=-0.720 end + atom O2P type=OP1 charge=-0.720 end + atom O3P type=OR3 charge=-0.720 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG + bond CG ND1 bond ND1 HD1 + bond ND1 CE1 bond CE1 HE1 + bond CG CD2 bond CD2 HD2 + bond CD2 NE2 bond NE2 P + bond CE1 NE2 + bond P O1P + bond P O2P + bond P O3P + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper CG CB ND1 CD2 + improper ND1 CE1 CG HD1 + improper CD2 NE2 CG HD2 + improper CE1 ND1 NE2 HE1 + improper CG ND1 CE1 NE2 + improper ND1 CE1 NE2 CD2 + improper CE1 NE2 CD2 CG + improper NE2 CD2 CG ND1 + improper CD2 CG ND1 CE1 + improper HB1 HB2 CA CG !stereo CB + improper NE2 P CD2 CE1 + + dihedral CG CB CA N + dihedral ND1 CG CB CA + dihedral CD2 CG CB CA + dihedral O3P P NE2 CE1 + + DONO HN N + DONO HD1 ND1 + DONO HE2 NE2 + ACCE O C + ACCE O1P P + ACCE O2P P + ACCE O3P P +end + +!---------------------------------------------------------------------- + +residue HIS ! doubly protonated HIS + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=C5 charge= 0.330 end + atom ND1 type=NH1 charge=-0.540 end + atom HD1 type=H charge= 0.460 end + atom CD2 type=CR1H charge= 0.330 end + atom HD2 type=HA charge= 0.000 end + atom CE1 type=CRHH charge= 0.500 end + atom HE1 type=HA charge= 0.000 end + atom NE2 type=NH1 charge=-0.540 end + atom HE2 TYPE=H charge= 0.460 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG + bond CG ND1 bond ND1 HD1 + bond ND1 CE1 bond CE1 HE1 + bond CG CD2 bond CD2 HD2 + bond CD2 NE2 bond NE2 HE2 + bond CE1 NE2 + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper CG CB ND1 CD2 + improper NE2 CE1 CD2 HE2 ! added 1/10/2012 Pieter Hendrickx + improper ND1 CE1 CG HD1 + improper CD2 NE2 CG HD2 + improper CE1 ND1 NE2 HE1 + improper CG ND1 CE1 NE2 + improper ND1 CE1 NE2 CD2 + improper CE1 NE2 CD2 CG + improper NE2 CD2 CG ND1 + improper CD2 CG ND1 CE1 + improper HB1 HB2 CA CG !stereo CB + + dihedral CG CB CA N + dihedral ND1 CG CB CA + dihedral CD2 CG CB CA ! UCL added 09-MAR-00 + + DONO HN N + DONO HD1 ND1 + DONO HE2 NE2 + ACCE O C +end + +!---------------------------------------------------------------------- + +residue ILE + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH1E charge= 0.000 end + atom HB type=HA charge= 0.000 end + atom CG1 type=CH2E charge= 0.000 end + atom HG11 type=HA charge= 0.000 excl = (HG21 HG22 HG23 HD11 HD12 HD13) end + atom HG12 type=HA charge= 0.000 excl = (HG21 HG22 HG23 HD11 HD12 HD13) end + atom CG2 type=CH3E charge= 0.000 end + atom HG21 type=HA charge= 0.000 excl = (HG11 HG12 HD11 HD12 HD13) end + atom HG22 type=HA charge= 0.000 excl = (HG11 HG12 HD11 HD12 HD13) end + atom HG23 type=HA charge= 0.000 excl = (HG11 HG12 HD11 HD12 HD13) end + atom CD1 type=CH3E charge= 0.000 end + atom HD11 type=HA charge= 0.000 excl = (HG21 HG22 HG23 HG11 HG12) end + atom HD12 type=HA charge= 0.000 excl = (HG21 HG22 HG23 HG11 HG12) end + atom HD13 type=HA charge= 0.000 excl = (HG21 HG22 HG23 HG11 HG12) end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB + bond CB CG1 bond CG1 HG11 bond CG1 HG12 + bond CB CG2 bond CG2 HG21 bond CG2 HG22 bond CG2 HG23 + bond CG1 CD1 bond CD1 HD11 bond CD1 HD12 bond CD1 HD13 + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper HB CA CG2 CG1 !chirality CB + + improper HG11 HG12 CB CD1 !stereo CG1 + improper HG21 HG22 CB HG23 !methyl CG2 + improper HD11 HD12 CG1 HD13 !methyl CD1 + + dihedral CG1 CB CA N + dihedral CD1 CG1 CB CA + dihedral HD11 CD1 CG1 CB ! UCL methyl stagger 12-MAR-00 + dihedral HG21 CG2 CB CA ! UCL methyl stagger 12-MAR-00 + + DONO HN N + ACCE O C +end + +!---------------------------------------------------------------------- + +residue LEU + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CH1E charge= 0.000 end + atom HG type=HA charge= 0.000 end + atom CD1 type=CH3E charge= 0.000 end + atom HD11 type=HA charge= 0.000 excl = (HD21 HD22 HD23 HG) end + atom HD12 type=HA charge= 0.000 excl = (HD21 HD22 HD23 HG) end + atom HD13 type=HA charge= 0.000 excl = (HD21 HD22 HD23 HG) end + atom CD2 type=CH3E charge= 0.000 end + atom HD21 type=HA charge= 0.000 excl = (HD11 HD12 HD13 HG) end + atom HD22 type=HA charge= 0.000 excl = (HD11 HD12 HD13 HG) end + atom HD23 type=HA charge= 0.000 excl = (HD11 HD12 HD13 HG) end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG bond CG HG + bond CG CD1 bond CD1 HD11 bond CD1 HD12 bond CD1 HD13 + bond CG CD2 bond CD2 HD21 bond CD2 HD22 bond CD2 HD23 + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper HG CB CD1 CD2 !stereo CG + improper HB1 HB2 CA CG !stereo CB + improper HD11 HD12 CG HD13 !methyl CD1 + improper HD21 HD22 CG HD23 !methyl CD2 + + dihedral CG CB CA N + dihedral CD1 CG CB CA + dihedral HD11 CD1 CG CB ! UCL methyl stagger 12-MAR-00 + dihedral HD21 CD2 CG CB ! UCL methyl stagger 12-MAR-00 + + DONO HN N + ACCE O C +end + +!---------------------------------------------------------------------- + +residue LYS + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CH2E charge= 0.000 end + atom HG1 type=HA charge= 0.000 end + atom HG2 type=HA charge= 0.000 end + atom CD type=CH2E charge= 0.000 end + atom HD1 type=HA charge= 0.000 end + atom HD2 type=HA charge= 0.000 end + atom CE type=CH2E charge= 0.310 end + atom HE1 type=HA charge= 0.000 end + atom HE2 type=HA charge= 0.000 end + atom NZ type=NH3 charge=-0.300 end + atom HZ1 type=HC charge= 0.330 end + atom HZ2 type=HC charge= 0.330 end + atom HZ3 type=HC charge= 0.330 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG bond CG HG1 bond CG HG2 + bond CG CD bond CD HD1 bond CD HD2 + bond CD CE bond CE HE1 bond CE HE2 + bond CE NZ bond NZ HZ1 bond NZ HZ2 bond NZ HZ3 + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper HB1 HB2 CA CG !stereo CB + improper HG1 HG2 CB CD !stereo CG + improper HD1 HD2 CG CE !stereo CD + improper HE1 HE2 CD NZ !stereo CE + improper HZ1 HZ2 CE HZ3 !methyl NZ + + dihedral CG CB CA N + dihedral CD CG CB CA + dihedral CE CD CG CB + dihedral NZ CE CD CG + dihedral HZ1 NZ CE CD ! UCL stagger NH3 group 12-MAR-00 + + DONO HN N + DONO HZ1 NZ + DONO HZ2 NZ + DONO HZ3 NZ + ACCE O C +end + +!---------------------------------------------------------------------- + +residue HLY ! hydroxyproline + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CH2E charge= 0.000 end + atom HG1 type=HA charge= 0.000 end + atom HG2 type=HA charge= 0.000 end + atom CD type=CH2E charge= 0.000 end + atom HD1 type=HA charge= 0.000 end + atom HD2 type=HA charge= 0.000 end + atom CE type=CH1E charge= 0.475 end + atom HE1 type=HA charge= 0.000 end + atom OZ type=OH1 charge=-0.600 end + atom HOZ type=H charge= 0.435 end + atom NZ type=NH3 charge=-0.300 end + atom HZ1 type=HC charge= 0.330 end + atom HZ2 type=HC charge= 0.330 end + atom HZ3 type=HC charge= 0.330 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG bond CG HG1 bond CG HG2 + bond CG CD bond CD HD1 bond CD HD2 + bond CD CE bond CE HE1 bond CE OZ bond OZ HOZ + bond CE NZ bond NZ HZ1 bond NZ HZ2 bond NZ HZ3 + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper HB1 HB2 CA CG !stereo CB + improper HG1 HG2 CB CD !stereo CG + improper HD1 HD2 CG CE !stereo CD + improper HE1 OZ CD NZ !stereo CE + improper HZ1 HZ2 CE HZ3 !methyl NZ + + dihedral CG CB CA N + dihedral CD CG CB CA + dihedral CE CD CG CB + dihedral NZ CE CD CG + dihedral OZ CE CD CG + + DONO HN N + DONO HZ1 NZ + DONO HZ2 NZ + DONO HZ3 NZ + DONO HOZ OZ + ACCE O C +end + +!---------------------------------------------------------------------- + +residue ALY + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CH2E charge= 0.000 end + atom HG1 type=HA charge= 0.000 end + atom HG2 type=HA charge= 0.000 end + atom CD type=CH2E charge= 0.000 end + atom HD1 type=HA charge= 0.000 end + atom HD2 type=HA charge= 0.000 end + atom CE type=CH2E charge= 0.200 end + atom HE1 type=HA charge= 0.000 end + atom HE2 type=HA charge= 0.000 end + atom NZ type=NH1 charge=-0.570 end + atom HZ1 type=H charge= 0.370 end + atom CZ type=C charge= 0.500 end + atom OZ type=O charge=-0.500 end + atom CM type=CH3E charge= 0.000 end + atom HM1 type=HA charge= 0.000 end + atom HM2 type=HA charge= 0.000 end + atom HM3 type=HA charge= 0.000 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG bond CG HG1 bond CG HG2 + bond CG CD bond CD HD1 bond CD HD2 + bond CD CE bond CE HE1 bond CE HE2 + bond CE NZ bond NZ HZ1 bond NZ CZ bond CZ OZ bond CZ CM + bond CM HM1 bond CM HM2 bond CM HM3 + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper HB1 HB2 CA CG !stereo CB + improper HG1 HG2 CB CD !stereo CG + improper HD1 HD2 CG CE !stereo CD + improper HE1 HE2 CD NZ !stereo CE + improper HM1 HM2 CZ HM3 !methyl CM + improper CZ CM NZ OZ !planar CZ + improper NZ CZ CM HZ1 !planar NZ + improper CE NZ CZ CM !side-chain peptide plane + + dihedral CG CB CA N + dihedral CD CG CB CA + dihedral CE CD CG CB + dihedral NZ CE CD CG + dihedral HZ1 NZ CE CD ! UCL stagger NH3 group 12-MAR-00 +! dihedral CE NZ CZ OZ + + DONO HN N + DONO HZ1 NZ + ACCE O C + ACCE OZ CZ +end + +!---------------------------------------------------------------------- + +residue MLZ ! monomethyl lysine, added 30-04-2009 A. Bonvin + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CH2E charge= 0.000 end + atom HG1 type=HA charge= 0.000 end + atom HG2 type=HA charge= 0.000 end + atom CD type=CH2E charge= 0.000 end + atom HD1 type=HA charge= 0.000 end + atom HD2 type=HA charge= 0.000 end + atom CE type=CH2E charge=-0.157 end + atom HE1 type=HA charge= 0.250 end + atom HE2 type=HA charge= 0.250 end + atom NZ type=NC2 charge=-0.400 end + atom HZ1 type=HC charge= 0.320 end + atom HZ2 type=HC charge= 0.320 end + atom CM3 type=CH3E charge=-0.333 end + atom HM31 type=HA charge= 0.250 end + atom HM32 type=HA charge= 0.250 end + atom HM33 type=HA charge= 0.250 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG bond CG HG1 bond CG HG2 + bond CG CD bond CD HD1 bond CD HD2 + bond CD CE bond CE HE1 bond CE HE2 + bond CE NZ bond NZ HZ1 bond NZ HZ2 bond NZ CM3 + bond CM3 HM31 bond CM3 HM32 bond CM3 HM33 + bond CA C + bond C O + + DONO HN N + ACCE O C +end + +!---------------------------------------------------------------------- + +residue MLY ! Dimethyl lysine, added 30-04-2009 A. Bonvin + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CH2E charge= 0.000 end + atom HG1 type=HA charge= 0.000 end + atom HG2 type=HA charge= 0.000 end + atom CD type=CH2E charge= 0.000 end + atom HD1 type=HA charge= 0.000 end + atom HD2 type=HA charge= 0.000 end + atom CE type=CH2E charge=-0.154 end + atom HE1 type=HA charge= 0.250 end + atom HE2 type=HA charge= 0.250 end + atom NZ type=NC3 charge=-0.510 end + atom HZ1 type=HC charge= 0.330 end + atom CM2 type=CH3E charge=-0.333 end + atom HM21 type=HA charge= 0.250 end + atom HM22 type=HA charge= 0.250 end + atom HM23 type=HA charge= 0.250 end + atom CM3 type=CH3E charge=-0.333 end + atom HM31 type=HA charge= 0.250 end + atom HM32 type=HA charge= 0.250 end + atom HM33 type=HA charge= 0.250 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG bond CG HG1 bond CG HG2 + bond CG CD bond CD HD1 bond CD HD2 + bond CD CE bond CE HE1 bond CE HE2 + bond CE NZ bond NZ HZ1 bond NZ CM2 bond NZ CM3 + bond CM2 HM21 bond CM2 HM22 bond CM2 HM23 + bond CM3 HM31 bond CM3 HM32 bond CM3 HM33 + bond CA C + bond C O + + DONO HN N + ACCE O C +end + +!---------------------------------------------------------------------- + +residue M3L ! trimethyl lysine + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CH2E charge= 0.000 end + atom HG1 type=HA charge= 0.000 end + atom HG2 type=HA charge= 0.000 end + atom CD type=CH2E charge= 0.000 end + atom HD1 type=HA charge= 0.000 end + atom HD2 type=HA charge= 0.000 end + atom CE type=CH2E charge=-0.151 end + atom HE1 type=HA charge= 0.250 end + atom HE2 type=HA charge= 0.250 end + atom NZ type=NC4 charge=-0.600 end + atom CM1 type=CH3E charge=-0.333 end + atom HM11 type=HA charge= 0.250 end + atom HM12 type=HA charge= 0.250 end + atom HM13 type=HA charge= 0.250 end + atom CM2 type=CH3E charge=-0.333 end + atom HM21 type=HA charge= 0.250 end + atom HM22 type=HA charge= 0.250 end + atom HM23 type=HA charge= 0.250 end + atom CM3 type=CH3E charge=-0.333 end + atom HM31 type=HA charge= 0.250 end + atom HM32 type=HA charge= 0.250 end + atom HM33 type=HA charge= 0.250 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG bond CG HG1 bond CG HG2 + bond CG CD bond CD HD1 bond CD HD2 + bond CD CE bond CE HE1 bond CE HE2 + bond CE NZ bond NZ CM1 bond NZ CM2 bond NZ CM3 + bond CM1 HM11 bond CM1 HM12 bond CM1 HM13 + bond CM2 HM21 bond CM2 HM22 bond CM2 HM23 + bond CM3 HM31 bond CM3 HM32 bond CM3 HM33 + bond CA C + bond C O + +! improper HA N C CB !chirality CA +! improper HB1 HB2 CA CG !stereo CB +! improper HG1 HG2 CB CD !stereo CG +! improper HD1 HD2 CG CE !stereo CD +! improper HE1 HE2 CD NZ !stereo CE +! improper CM1 CM2 CE CM3 !methyl NZ +! improper HM11 HM12 NZ HM13 !methyl CM1 +! improper HM21 HM22 NZ HM23 !methyl CM1 +! improper HM31 HM32 NZ HM33 !methyl CM1 + +! dihedral CG CB CA N +! dihedral CD CG CB CA +! dihedral CE CD CG CB +! dihedral NZ CE CD CG +! dihedral CM1 NZ CE CD ! UCL stagger NH3 group 12-MAR-00 + + DONO HN N + ACCE O C +end + +!---------------------------------------------------------------------- + +residue MET + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge=-0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CH2E charge= 0.235 end + atom HG1 type=HA charge= 0.000 end + atom HG2 type=HA charge= 0.000 end + atom SD type=SM charge=-0.470 end + atom CE type=CH3E charge= 0.235 end + atom HE1 type=HA charge= 0.000 end + atom HE2 type=HA charge= 0.000 end + atom HE3 type=HA charge= 0.000 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG bond CG HG1 bond CG HG2 + bond CG SD + bond SD CE bond CE HE1 bond CE HE2 bond CE HE3 + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper HB1 HB2 CA CG !stereo CB + improper HG1 HG2 CB SD !stereo CG + improper HE1 HE2 SD HE3 !methyl CE + + dihedral CG CB CA N + dihedral SD CG CB CA + dihedral CE SD CG CB + dihedral HE1 CE SD CG ! UCL methyl stagger 12-MAR-00 + + DONO HN N + ACCE O C +end + +!---------------------------------------------------------------------- + +residue MSE ! SeMET ! added 8-19-2011, ATB + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge=-0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CH2E charge= 0.235 end + atom HG1 type=HA charge= 0.000 end + atom HG2 type=HA charge= 0.000 end + atom SE type=SE charge=-0.470 end + atom CE type=CH3E charge= 0.235 end + atom HE1 type=HA charge= 0.000 end + atom HE2 type=HA charge= 0.000 end + atom HE3 type=HA charge= 0.000 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG bond CG HG1 bond CG HG2 + bond CG SE + bond SE CE bond CE HE1 bond CE HE2 bond CE HE3 + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper HB1 HB2 CA CG !stereo CB + improper HG1 HG2 CB SE !stereo CG + improper HE1 HE2 SE HE3 !methyl CE + + dihedral CG CB CA N + dihedral SE CG CB CA + dihedral CE SE CG CB + dihedral HE1 CE SE CG ! UCL methyl stagger 12-MAR-00 + + DONO HN N + ACCE O C +end + +!---------------------------------------------------------------------- + +residue PHE + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CF charge= 0.000 exclude=(CZ) end + atom CD1 type=CR1E charge= 0.000 exclude=(CE2) end + atom HD1 type=HA charge= 0.000 end + atom CD2 type=CR1E charge= 0.000 exclude=(CE1) end + atom HD2 type=HA charge= 0.000 end + atom CE1 type=CR1E charge= 0.000 exclude=(CD2) end + atom HE1 type=HA charge= 0.000 end + atom CE2 type=CR1E charge= 0.000 exclude=(CD1) end + atom HE2 type=HA charge= 0.000 end + atom CZ type=CR1E charge= 0.000 exclude=(CG) end + atom HZ type=HA charge= 0.000 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG + bond CG CD1 bond CD1 HD1 + bond CG CD2 bond CD2 HD2 + bond CD1 CE1 bond CE1 HE1 + bond CD2 CE2 bond CE2 HE2 + bond CE1 CZ bond CZ HZ + bond CE2 CZ + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper HB1 HB2 CA CG !stereo CB + +! Hs and CB around the ring + improper HD2 CD2 CE2 CZ + improper HE2 CE2 CZ CE1 + improper HZ CZ CE1 CD1 + improper HE1 CE1 CD1 CG + improper HD1 CD1 CG CD2 + improper CB CG CD2 CE2 + +! around the ring + improper CG CD1 CE1 CZ + improper CD1 CE1 CZ CE2 + improper CE1 CZ CE2 CD2 + improper CZ CE2 CD2 CG + improper CE2 CD2 CG CD1 + improper CD2 CG CD1 CE1 + + dihedral CG CB CA N + dihedral CD1 CG CB CA + + DONO HN N + ACCE O C +end + +!---------------------------------------------------------------------- + +residue PRO + group + atom N type=N charge=-0.570 end + atom CA type=CH1E charge= 0.285 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CH2P charge= 0.000 end + atom HG1 type=HA charge= 0.000 end + atom HG2 type=HA charge= 0.000 end + atom CD type=CH2P charge= 0.285 end + atom HD1 type=HA charge= 0.000 end + atom HD2 type=HA charge= 0.000 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG bond CG HG1 bond CG HG2 + bond CG CD bond CD HD1 bond CD HD2 + bond CD N + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper HB1 HB2 CA CG !stereo CB + improper HG1 HG2 CB CD !stereo CG + improper HD1 HD2 CG N !stereo CD + + ACCE O C +end + +!---------------------------------------------------------------------- + +residue HYP ! 4R-hydroxyproline + group + atom N type=N charge=-0.570 end + atom CA type=CH1E charge= 0.285 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CH1P charge= 0.485 end + atom OG1 type=OH1 charge=-0.700 end + atom HG1 type=H charge= 0.500 end + atom HG2 type=HA charge= 0.000 end + atom CD type=CH2P charge= 0.000 end + atom HD1 type=HA charge= 0.000 end + atom HD2 type=HA charge= 0.000 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG bond CG OG1 bond CG HG2 + bond OG1 HG1 + bond CG CD bond CD HD1 bond CD HD2 + bond CD N + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper HB1 HB2 CA CG !stereo CB + improper OG1 HG2 CB CD !stereo CG + improper HD1 HD2 CG N !stereo CD + + ACCE O C +end + +!---------------------------------------------------------------------- + +residue SER + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.265 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom OG type=OH1 charge=-0.700 end + atom HG type=H charge= 0.435 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB OG bond OG HG + bond O C + bond C CA + + improper HA N C CB !chirality CA + improper HB1 HB2 CA OG !stereo CB + + dihedral OG CB CA N + + DONO HN N + DONO HG OG + ACCE OG " " + ACCE O C +end + +!---------------------------------------------------------------------- + +residue SEP !phosphorylated Serine, AB-2008-11 + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.265 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom OG type=OHP charge=-0.625 end + atom P type=PP charge= 0.520 end + atom O1P type=OP1 charge=-0.720 end + atom O2P type=OP1 charge=-0.720 end + atom O3P type=OR3 charge=-0.720 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB OG bond OG P + bond P O1P + bond P O2P + bond P O3P + bond O C + bond C CA + + angle CB OG P + angle OG P O3P + angle O3P P O1P + angle O3P P O2P + + improper HA N C CB !chirality CA + improper HB1 HB2 CA OG !stereo CB + + dihedral OG CB CA N + dihedral CB OG P O3P + + DONO HN N + DONO HG OG + ACCE OG " " + ACCE O C + ACCE O1P P + ACCE O2P P + ACCE O3P P +end + +!---------------------------------------------------------------------- + +residue PNS !phosphopanthetine Serine, ANGGAL-2016-02 + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.265 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom OG type=OHP charge=-0.118 end + atom P type=PP charge= 0.722 end + atom O1P type=OP1 charge=-0.364 end + atom O2P type=OP1 charge=-0.364 end + atom O3P type=OR3 charge=-0.117 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + ATOM C28 TYPE=CD28 CHARGE= 0.070 END + ATOM H28 TYPE=HD28 CHARGE=-0.013 END + ATOM H29 TYPE=HD29 CHARGE=-0.013 END + ATOM C29 TYPE=CD29 CHARGE= 0.087 END + ATOM C30 TYPE=CD30 CHARGE= 0.069 END + ATOM H31 TYPE=HD31 CHARGE=-0.013 END + ATOM H32 TYPE=HD32 CHARGE=-0.012 END + ATOM H30 TYPE=HD30 CHARGE=-0.013 END + ATOM C31 TYPE=CD31 CHARGE= 0.069 END + ATOM H34 TYPE=HD34 CHARGE=-0.013 END + ATOM H35 TYPE=HD35 CHARGE=-0.013 END + ATOM H33 TYPE=HD33 CHARGE=-0.013 END + ATOM C32 TYPE=CD32 CHARGE= 0.088 END + ATOM H36 TYPE=HD36 CHARGE=-0.013 END + ATOM O33 TYPE=OD33 CHARGE=-0.124 END + ATOM H46 TYPE=HD46 CHARGE= 0.019 END + ATOM C34 TYPE=CD34 CHARGE= 0.208 END + ATOM O35 TYPE=OD35 CHARGE=-0.430 END + ATOM N36 TYPE=ND36 CHARGE= 0.070 END + ATOM H48 TYPE=HD48 CHARGE=-0.008 END + ATOM C37 TYPE=CD37 CHARGE= 0.070 END + ATOM H37 TYPE=HD37 CHARGE=-0.012 END + ATOM H38 TYPE=HD38 CHARGE=-0.013 END + ATOM C38 TYPE=CD38 CHARGE= 0.070 END + ATOM H39 TYPE=HD39 CHARGE=-0.013 END + ATOM H4A TYPE=HD4A CHARGE=-0.013 END + ATOM C39 TYPE=CD39 CHARGE= 0.208 END + ATOM O40 TYPE=OD40 CHARGE=-0.431 END + ATOM N41 TYPE=ND41 CHARGE= 0.070 END + ATOM H41 TYPE=HD41 CHARGE=-0.008 END + ATOM C42 TYPE=CD42 CHARGE= 0.070 END + ATOM H42 TYPE=HD42 CHARGE=-0.013 END + ATOM H43 TYPE=HD43 CHARGE=-0.013 END + ATOM C43 TYPE=CD43 CHARGE= 0.070 END + ATOM H44 TYPE=HD44 CHARGE=-0.013 END + ATOM H45 TYPE=HD45 CHARGE=-0.013 END + ATOM S44 TYPE=SD44 CHARGE= 0.031 END + ATOM H47 TYPE=HD47 CHARGE=-0.046 END + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB OG bond OG P + bond P O1P + bond P O2P + bond P O3P + bond O C + bond C CA + BOND C28 O3P + BOND C28 H28 + BOND C28 H29 + BOND C29 C28 + BOND C29 C30 + BOND C29 C31 + BOND C29 C32 + BOND C30 H31 + BOND C30 H32 + BOND C30 H30 + BOND C31 H34 + BOND C31 H35 + BOND C31 H33 + BOND C32 H36 + BOND C32 O33 + BOND C32 C34 + BOND O33 H46 + BOND C34 O35 + BOND C34 N36 + BOND N36 H48 + BOND C37 N36 + BOND C37 H37 + BOND C37 H38 + BOND C37 C38 + BOND C38 H39 + BOND C38 H4A + BOND C39 C38 + BOND C39 O40 + BOND C39 N41 + BOND N41 H41 + BOND C42 N41 + BOND C42 H42 + BOND C42 H43 + BOND C42 C43 + BOND C43 H44 + BOND C43 H45 + BOND C43 S44 + BOND S44 H47 + + + angle CB OG P + angle OG P O3P + angle O3P P O1P + angle O3P P O2P + ANGLE P24 O27 C28 + ANGLE O27 C28 H28 + ANGLE O27 C28 H29 + ANGLE O27 C28 C29 + ANGLE H28 C28 H29 + ANGLE H28 C28 C29 + ANGLE H29 C28 C29 + ANGLE C28 C29 C30 + ANGLE C28 C29 C31 + ANGLE C28 C29 C32 + ANGLE C30 C29 C31 + ANGLE C30 C29 C32 + ANGLE C31 C29 C32 + ANGLE C29 C30 H31 + ANGLE C29 C30 H32 + ANGLE C29 C30 H30 + ANGLE H31 C30 H32 + ANGLE H31 C30 H30 + ANGLE H32 C30 H30 + ANGLE C29 C31 H34 + ANGLE C29 C31 H35 + ANGLE C29 C31 H33 + ANGLE H34 C31 H35 + ANGLE H34 C31 H33 + ANGLE H35 C31 H33 + ANGLE C29 C32 H36 + ANGLE C29 C32 O33 + ANGLE C29 C32 C34 + ANGLE H36 C32 O33 + ANGLE H36 C32 C34 + ANGLE O33 C32 C34 + ANGLE C32 O33 H46 + ANGLE C32 C34 O35 + ANGLE C32 C34 N36 + ANGLE O35 C34 N36 + ANGLE C34 N36 H48 + ANGLE C34 N36 C37 + ANGLE H48 N36 C37 + ANGLE N36 C37 H37 + ANGLE N36 C37 H38 + ANGLE N36 C37 C38 + ANGLE H37 C37 H38 + ANGLE H37 C37 C38 + ANGLE H38 C37 C38 + ANGLE C37 C38 H39 + ANGLE C37 C38 H4A + ANGLE C37 C38 C39 + ANGLE H39 C38 H4A + ANGLE H39 C38 C39 + ANGLE H4A C38 C39 + ANGLE C38 C39 O40 + ANGLE C38 C39 N41 + ANGLE O40 C39 N41 + ANGLE C39 N41 H41 + ANGLE C39 N41 C42 + ANGLE H41 N41 C42 + ANGLE N41 C42 H42 + ANGLE N41 C42 H43 + ANGLE N41 C42 C43 + ANGLE H42 C42 H43 + ANGLE H42 C42 C43 + ANGLE H43 C42 C43 + ANGLE C42 C43 H44 + ANGLE C42 C43 H45 + ANGLE C42 C43 S44 + ANGLE H44 C43 H45 + ANGLE H44 C43 S44 + ANGLE H45 C43 S44 + ANGLE C43 S44 H47 + + improper HA N C CB !chirality CA + improper HB1 HB2 CA OG !stereo CB + IMPROPER C28 O3P H28 H29 + IMPROPER C29 C28 C30 C31 + IMPROPER C30 C29 H31 H32 + IMPROPER C31 C29 H34 H35 + IMPROPER C32 C29 C34 O33 + IMPROPER C34 C32 O35 N36 + IMPROPER N36 C34 H48 C37 + IMPROPER C37 N36 H37 H38 + IMPROPER C38 C37 H39 H4A + IMPROPER C39 C38 O40 N41 + IMPROPER N41 C39 H41 C42 + IMPROPER C42 N41 H42 H43 + IMPROPER C43 C42 H44 H45 + + dihedral OG CB CA N + dihedral CB OG P O3P + DIHEDRAL C28 O27 P24 OG + DIHEDRAL C29 C28 O27 P24 + DIHEDRAL C32 C29 C28 O27 + DIHEDRAL H30 C30 C29 C28 + DIHEDRAL H33 C31 C29 C28 + DIHEDRAL C34 C32 C29 C28 + DIHEDRAL C29 C32 O33 H46 + DIHEDRAL C29 C32 C34 N36 + DIHEDRAL C32 C34 N36 C37 + DIHEDRAL C38 C37 N36 C34 + DIHEDRAL C39 C38 C37 N36 + DIHEDRAL C37 C38 C39 N41 + DIHEDRAL C38 C39 N41 C42 + DIHEDRAL C43 C42 N41 C39 + DIHEDRAL S44 C43 C42 N41 + DIHEDRAL C42 C43 S44 H47 + + DONO HN N + DONO HG OG + ACCE OG " " + ACCE O C + ACCE O1P P + ACCE O2P P +end + + +residue THR + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH1E charge= 0.265 end + atom HB type=HA charge= 0.000 end + atom OG1 type=OH1 charge=-0.700 end + atom HG1 type=H charge= 0.435 end + atom CG2 type=CH3E charge=-0.000 end + atom HG21 type=HA charge= 0.000 end + atom HG22 type=HA charge= 0.000 end + atom HG23 type=HA charge= 0.000 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB + bond CB OG1 bond OG1 HG1 + bond CB CG2 bond CG2 HG21 bond CG2 HG22 bond CG2 HG23 + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper HB CA OG1 CG2 !stereo CB + improper HG21 HG22 CB HG23 !methyl CG2 + + dihedral OG1 CB CA N + dihedral HG21 CG2 CB CA ! UCL methyl stagger 12-MAR-00 + + DONO HN N + DONO HG1 OG1 + ACCE OG1 " " + ACCE O C +end + +!---------------------------------------------------------------------- + +residue TOP + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH1E charge= 0.265 end + atom HB type=HA charge= 0.000 end + atom OG1 type=OHP charge=-0.625 end + atom P type=PP charge= 0.520 end + atom O1P type=OP1 charge=-0.720 end + atom O2P type=OP1 charge=-0.720 end + atom O3P type=OR3 charge=-0.720 end + atom CG2 type=CH3E charge=-0.000 end + atom HG21 type=HA charge= 0.000 end + atom HG22 type=HA charge= 0.000 end + atom HG23 type=HA charge= 0.000 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB + bond CB OG1 bond OG1 P + bond P O1P + bond P O2P + bond P O3P + + bond CB CG2 bond CG2 HG21 bond CG2 HG22 bond CG2 HG23 + bond CA C + bond C O + + angle CB OG P + angle OG P O3P + angle O3P P O1P + angle O3P P O2P + + improper HA N C CB !chirality CA + improper HB CA OG1 CG2 !stereo CB + improper HG21 HG22 CB HG23 !methyl CG2 + + dihedral OG1 CB CA N + dihedral CB OG1 P O3P + dihedral HG21 CG2 CB CA ! UCL methyl stagger 12-MAR-00 + + DONO HN N + DONO HG1 OG1 + ACCE OG1 " " + ACCE O C +end + +!---------------------------------------------------------------------- + +residue TRP + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=C5W charge=-0.055 end + atom CD1 type=CR1E charge= 0.130 end + atom HD1 type=HA charge= 0.000 end + atom CD2 type=CW charge=-0.055 exclude=(CH2) end + atom NE1 type=NH1 charge=-0.570 end + atom HE1 type=H charge= 0.420 end + atom CE2 type=CW charge= 0.130 exclude=(CZ3) end + atom CE3 type=CR1E charge= 0.000 exclude=(CZ2) end + atom HE3 type=HA charge= 0.000 end + atom CZ2 type=CR1W charge= 0.000 exclude=(CE3) end + atom HZ2 type=HA charge= 0.000 end + atom CZ3 type=CR1E charge= 0.000 exclude=(CE2) end + atom HZ3 type=HA charge= 0.000 end + atom CH2 type=CR1W charge= 0.000 exclude=(CD2) end + atom HH2 type=HA charge= 0.000 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG + bond CG CD1 bond CD1 HD1 + bond CG CD2 + bond CD1 NE1 bond NE1 HE1 + bond NE1 CE2 + bond CD2 CE2 + bond CD2 CE3 bond CE3 HE3 + bond CE2 CZ2 bond CZ2 HZ2 + bond CE3 CZ3 bond CZ3 HZ3 + bond CZ2 CH2 bond CH2 HH2 + bond CZ3 CH2 + bond CA C + bond C O + +! chirality + improper HA N C CB !chirality CA + improper HB1 HB2 CA CG !stereo CB + +! around the 6-ring + improper CD2 CE2 CZ2 CH2 + improper CE2 CZ2 CH2 CZ3 + improper CZ2 CH2 CZ3 CE3 + improper CH2 CZ3 CE3 CD2 + improper CZ3 CE3 CD2 CE2 + improper CE3 CD2 CE2 CZ2 + +! link 5-ring to 6-ring + improper CD1 NE1 CE2 CZ2 + improper CD1 CG CD2 CE3 + improper NE1 CE2 CZ2 CH2 + improper NE1 CE2 CD2 CE3 + improper CG CD2 CE3 CZ3 + improper CG CD2 CE2 CZ2 + +! 6-ring hydrogens + improper HZ2 CZ2 CH2 CZ3 + improper HH2 CH2 CZ3 CE3 + improper HZ3 CZ3 CH2 CZ2 + improper HE3 CE3 CZ3 CH2 + +! 5-ring hydrogens and CB + improper HE1 NE1 CE2 CD2 + improper HD1 CD1 NE1 CE2 + improper CB CG CD2 CE2 + + dihedral CG CB CA N + dihedral CD1 CG CB CA + + DONO HN N + DONO HE1 NE1 + ACCE O C +end + +residue TYR + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CY charge= 0.000 exclude=(CZ) end + atom CD1 type=CR1E charge= 0.000 exclude=(CE2) end + atom HD1 type=HA charge= 0.000 end + atom CD2 type=CR1E charge= 0.000 exclude=(CE1) end + atom HD2 type=HA charge= 0.000 end + atom CE1 type=CR1E charge= 0.000 exclude=(CD2) end + atom HE1 type=HA charge= 0.000 end + atom CE2 type=CR1E charge= 0.000 exclude=(CD1) end + atom HE2 type=HA charge= 0.000 end + atom CZ type=CY2 charge= 0.265 exclude=(CG) end + atom OH type=OH1 charge=-0.700 end + atom HH type=H charge= 0.435 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG + bond CG CD1 bond CD1 HD1 + bond CG CD2 bond CD2 HD2 + bond CD1 CE1 bond CE1 HE1 + bond CD2 CE2 bond CE2 HE2 + bond CE1 CZ + bond CE2 CZ + bond CZ OH bond OH HH + bond CA C + bond C O + +! chirality + improper HA N C CB !chirality CA + improper HB1 HB2 CA CG !stereo CB + +! Hs, OH, and CB around the ring + improper HD2 CD2 CE2 CZ + improper HE2 CE2 CZ CE1 + improper OH CZ CE1 CD1 + improper HE1 CE1 CD1 CG + improper HD1 CD1 CG CD2 + improper CB CG CD2 CE2 + +! around the ring + improper CG CD1 CE1 CZ + improper CD1 CE1 CZ CE2 + improper CE1 CZ CE2 CD2 + improper CZ CE2 CD2 CG + improper CE2 CD2 CG CD1 + improper CD2 CG CD1 CE1 + + dihedral CG CB CA N + dihedral CD1 CG CB CA + dihedral CE2 CZ OH HH ! UCL Added 12-MAR-00 + + DONO HN N + DONO HH OH + ACCE OH " " + ACCE O C +end + +!---------------------------------------------------------------------- + +residue TYP + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CY charge= 0.000 exclude=(CZ) end + atom CD1 type=CR1E charge= 0.000 exclude=(CE2) end + atom HD1 type=HA charge= 0.000 end + atom CD2 type=CR1E charge= 0.000 exclude=(CE1) end + atom HD2 type=HA charge= 0.000 end + atom CE1 type=CR1E charge= 0.000 exclude=(CD2) end + atom HE1 type=HA charge= 0.000 end + atom CE2 type=CR1E charge= 0.000 exclude=(CD1) end + atom HE2 type=HA charge= 0.000 end + atom CZ type=CY2 charge= 0.265 exclude=(CG) end + atom OH type=OHP charge=-0.625 end + atom P type=PP charge= 0.520 end + atom O1P type=OP1 charge=-0.720 end + atom O2P type=OP1 charge=-0.720 end + atom O3P type=OR3 charge=-0.720 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG + bond CG CD1 bond CD1 HD1 + bond CG CD2 bond CD2 HD2 + bond CD1 CE1 bond CE1 HE1 + bond CD2 CE2 bond CE2 HE2 + bond CE1 CZ + bond CE2 CZ + bond CZ OH bond OH P + bond P O1P + bond P O2P + bond P O3P + bond CA C + bond C O + + angle CZ OH P + angle OH P O3P + angle O3P P O1P + angle O3P P O2P + +! chirality + improper HA N C CB !chirality CA + improper HB1 HB2 CA CG !stereo CB + +! Hs, OH, and CB around the ring + improper HD2 CD2 CE2 CZ + improper HE2 CE2 CZ CE1 + improper OH CZ CE1 CD1 + improper HE1 CE1 CD1 CG + improper HD1 CD1 CG CD2 + improper CB CG CD2 CE2 + +! around the ring + improper CG CD1 CE1 CZ + improper CD1 CE1 CZ CE2 + improper CE1 CZ CE2 CD2 + improper CZ CE2 CD2 CG + improper CE2 CD2 CG CD1 + improper CD2 CG CD1 CE1 + !improper OH P O3P O1P ! chirality or flatness improper -37.36 + + dihedral CG CB CA N + dihedral CD1 CG CB CA + dihedral CE2 CZ OH P + dihedral CZ OH P O3P + + DONO HN N + DONO HH OH + ACCE OH " " + ACCE O C + ACCE O1P P + ACCE O2P P + ACCE O3P P + +end + +!---------------------------------------------------------------------- + +residue TYS + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CY charge= 0.000 exclude=(CZ) end + atom CD1 type=CR1E charge= 0.000 exclude=(CE2) end + atom HD1 type=HA charge= 0.000 end + atom CD2 type=CR1E charge= 0.000 exclude=(CE1) end + atom HD2 type=HA charge= 0.000 end + atom CE1 type=CR1E charge= 0.000 exclude=(CD2) end + atom HE1 type=HA charge= 0.000 end + atom CE2 type=CR1E charge= 0.000 exclude=(CD1) end + atom HE2 type=HA charge= 0.000 end + atom CZ type=CY2 charge= 0.265 exclude=(CG) end + atom OH type=OUF charge=-0.625 end + atom S type=SUF charge= 0.520 end + atom O1S type=OUF charge=-0.720 end + atom O2S type=OUF charge=-0.720 end + atom O3S type=OUF charge=-0.720 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG + bond CG CD1 bond CD1 HD1 + bond CG CD2 bond CD2 HD2 + bond CD1 CE1 bond CE1 HE1 + bond CD2 CE2 bond CE2 HE2 + bond CE1 CZ + bond CE2 CZ + bond CZ OH bond OH S + bond S O1S + bond S O2S + bond S O3S + bond CA C + bond C O + + angle CZ OH S + angle OH S O1S + angle OH S O2S + angle OH S O3S + angle O3S S O1S + angle O3S S O2S + angle O2S S O1S + +! chirality + improper HA N C CB !chirality CA + improper HB1 HB2 CA CG !stereo CB + +! Hs, OH, and CB around the ring + improper HD2 CD2 CE2 CZ + improper HE2 CE2 CZ CE1 + improper OH CZ CE1 CD1 + improper HE1 CE1 CD1 CG + improper HD1 CD1 CG CD2 + improper CB CG CD2 CE2 + +! around the ring + improper CG CD1 CE1 CZ + improper CD1 CE1 CZ CE2 + improper CE1 CZ CE2 CD2 + improper CZ CE2 CD2 CG + improper CE2 CD2 CG CD1 + improper CD2 CG CD1 CE1 + improper OH P O3P O1P ! chirality improper -37.36 + + dihedral CG CB CA N + dihedral CD1 CG CB CA + dihedral CE2 CZ OH S + dihedral CZ OH S O3S + + DONO HN N + DONO HH OH + ACCE OH " " + ACCE O C + ACCE O1S S + ACCE O2S S + ACCE O3S S + +end + +!---------------------------------------------------------------------- + +residue PTR + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH2E charge= 0.000 end + atom HB1 type=HA charge= 0.000 end + atom HB2 type=HA charge= 0.000 end + atom CG type=CY charge= 0.000 exclude=(CZ) end + atom CD1 type=CR1E charge= 0.000 exclude=(CE2) end + atom HD1 type=HA charge= 0.000 end + atom CD2 type=CR1E charge= 0.000 exclude=(CE1) end + atom HD2 type=HA charge= 0.000 end + atom CE1 type=CR1E charge= 0.000 exclude=(CD2) end + atom HE1 type=HA charge= 0.000 end + atom CE2 type=CR1E charge= 0.000 exclude=(CD1) end + atom HE2 type=HA charge= 0.000 end + atom CZ type=CY2 charge= 0.265 exclude=(CG) end + atom OH type=OHP charge=-0.625 end + atom P type=PP charge= 0.520 end + atom O1P type=OP1 charge=-0.720 end + atom O2P type=OP1 charge=-0.720 end + atom O3P type=OR3 charge=-0.720 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG + bond CG CD1 bond CD1 HD1 + bond CG CD2 bond CD2 HD2 + bond CD1 CE1 bond CE1 HE1 + bond CD2 CE2 bond CE2 HE2 + bond CE1 CZ + bond CE2 CZ + bond CZ OH bond OH P + bond P O1P + bond P O2P + bond P O3P + bond CA C + bond C O + + angle CZ OH P + angle OH P O3P + angle O3P P O1P + angle O3P P O2P + +! chirality + improper HA N C CB !chirality CA + improper HB1 HB2 CA CG !stereo CB + +! Hs, OH, and CB around the ring + improper HD2 CD2 CE2 CZ + improper HE2 CE2 CZ CE1 + improper OH CZ CE1 CD1 + improper HE1 CE1 CD1 CG + improper HD1 CD1 CG CD2 + improper CB CG CD2 CE2 + +! around the ring + improper CG CD1 CE1 CZ + improper CD1 CE1 CZ CE2 + improper CE1 CZ CE2 CD2 + improper CZ CE2 CD2 CG + improper CE2 CD2 CG CD1 + improper CD2 CG CD1 CE1 + !improper OH P O3P O1P ! chirality or flatness improper -37.36 + + dihedral CG CB CA N + dihedral CD1 CG CB CA + dihedral CE2 CZ OH P + dihedral CZ OH P O3P + + DONO HN N + DONO HH OH + ACCE OH " " + ACCE O C + ACCE O1P P + ACCE O2P P + ACCE O3P P + +end + +!---------------------------------------------------------------------- + +residue VAL + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH1E charge= 0.000 end + atom HB type=HA charge= 0.000 end + atom CG1 type=CH3E charge= 0.000 end + atom HG11 type=HA charge= 0.000 excl = (HG21 HG22 HG23) end + atom HG12 type=HA charge= 0.000 excl = (HG21 HG22 HG23) end + atom HG13 type=HA charge= 0.000 excl = (HG21 HG22 HG23) end + atom CG2 type=CH3E charge=-0.000 end + atom HG21 type=HA charge= 0.000 excl = (HG11 HG12 HG13) end + atom HG22 type=HA charge= 0.000 excl = (HG11 HG12 HG13) end + atom HG23 type=HA charge= 0.000 excl = (HG11 HG12 HG13) end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB + bond CB CG1 bond CG1 HG11 bond CG1 HG12 bond CG1 HG13 + bond CB CG2 bond CG2 HG21 bond CG2 HG22 bond CG2 HG23 + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper HB CA CG1 CG2 !stereo CB + improper HG11 HG12 CB HG13 !methyl G1 + improper HG21 HG22 CB HG23 !methyl G2 + + dihedral CG1 CB CA N + dihedral HG11 CG1 CB CA ! UCL methyl stagger 12-MAR-00 + dihedral HG21 CG2 CB CA ! UCL methyl stagger 12-MAR-00 + + DONO HN N + ACCE O C +end + + +!---------------------------------------------------------------------- + +residue CHX !! ADDED BY MN + group + atom N type=NH1 charge=-0.360 end + atom HN type=H charge= 0.260 end + atom CA type=CH1E charge= 0.000 end + atom HA type=HA charge= 0.100 end + atom CB type=CH2E charge=-0.200 end + atom HB1 type=HA charge= 0.100 end + atom HB2 type=HA charge= 0.100 end + atom CG type=CH1E charge=-0.200 end + atom HG type=HA charge= 0.100 end + atom CD1 type=CH2E charge=-0.200 end + atom HD11 type=HA charge= 0.100 end + atom HD12 type=HA charge= 0.100 end + atom CD2 type=CH2E charge=-0.200 end + atom HD21 type=HA charge= 0.100 end + atom HD22 type=HA charge= 0.100 end + atom CE1 type=CH2E charge=-0.200 end + atom HE11 type=HA charge= 0.100 end + atom HE12 type=HA charge= 0.100 end + atom CE2 type=CH2E charge=-0.200 end + atom HE21 type=HA charge= 0.100 end + atom HE22 type=HA charge= 0.100 end + atom CZ type=CH2E charge=-0.200 end + atom HZ1 type=HA charge= 0.100 end + atom HZ2 type=HA charge= 0.100 end + atom C type=C charge= 0.480 end + atom O type=O charge=-0.480 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB1 bond CB HB2 + bond CB CG bond CG CD1 bond CG CD2 bond CG HG + bond CD1 CE1 bond CD1 HD11 bond CD1 HD12 + bond CD2 CE2 bond CD2 HD21 bond CD2 HD22 + bond CE1 CZ bond CE1 HE11 bond CE1 HE12 + bond CE2 CZ bond CE2 HE21 bond CE2 HE22 + bond CZ HZ1 bond CZ HZ2 + bond CA C + bond C O + + improper HA N C CB !chirality CA + improper HB1 HB2 CA CG !stereo CB + improper HG CB CD1 CD2 !stereo CG + improper HD11 HD12 CG CE1 !stereo CD1 + improper HD21 HD22 CG CE2 !stereo CD2 + improper HE11 HE12 CE1 CZ !stereo CE1 + improper HE11 HE22 CE2 CZ !stereo CE2 + improper HZ1 HZ2 CE1 CE2 !stereo CZ + + dihedral CG CB CA N + dihedral CD1 CG CB CA + + DONO HN N + ACCE O C +end + + +!---------------------------------------------------------------------- + +residue ACE + group + atom CA type=CH3E charge= 0.000 end + atom HA1 type=HA charge= 0.000 end + atom HA2 type=HA charge= 0.000 end + atom HA3 type=HA charge= 0.000 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond C CA bond CA HA1 bond CA HA2 bond CA HA3 + bond C O + + improper HA1 HA2 C HA3 !methyl CA + + ACCE O C +end + +!---------------------------------------------------------------------- + +residue CTN ! C-terminal for all, CONH2 at end "* - CTN" + group + atom N type=NH2 charge=-0.520 end + atom H1 type=H charge= 0.260 end + atom H2 type=H charge= 0.260 end + + bond N H1 + bond N H2 + + DONO H1 N + DONO H2 N + +end + +!---------------------------------------------------------------------- + +residue DUM + group + atom DUM type=DD charge= 0.000 end + atom MAP type=DD charge= 0.000 end +end + +!---------------------------------------------------------------------- + +residue DDZ ! THR with CH3 replaced by OH + group + atom N type=NH1 charge=-0.570 end + atom HN type=H charge= 0.370 end + atom CA type=CH1E charge= 0.200 end + atom HA type=HA charge= 0.000 end + atom CB type=CH1E charge= 0.330 end + atom HB type=HA charge= 0.000 end + atom OG1 type=OH1 charge=-0.600 end + atom HG1 type=H charge= 0.435 end + atom OG2 type=OH1 charge=-0.600 end + atom HG2 type=H charge= 0.435 end + atom C type=C charge= 0.500 end + atom O type=O charge=-0.500 end + + bond N HN + bond N CA bond CA HA + bond CA CB bond CB HB + bond CB OG1 bond OG1 HG1 + bond CB OG2 bond OG2 HG2 + bond CA C + bond C O + + improper HA N C CB !chirality CA + + dihedral OG1 CB CA N + + DONO HN N + DONO HG1 OG1 + ACCE OG1 " " + DONO HG2 OG2 + ACCE OG2 " " + ACCE O C +end + +!---------------------------------------------------------------------- + + +presidue NTER ! patch as "NTER - *" to any except PRO + group + modify atom +N type=NH3 charge=-0.300 end + delete atom +HN end + add atom +HT1 type=HC charge= 0.330 end + add atom +HT2 type=HC charge= 0.330 end + add atom +HT3 type=HC charge= 0.330 end + modify atom +CA charge= 0.310 end + + add bond +HT1 +N + add bond +HT2 +N + add bond +HT3 +N + + add angle +HT1 +N +HT2 + add angle +HT2 +N +HT3 + add angle +HT2 +N +CA + add angle +HT1 +N +HT3 + add angle +HT1 +N +CA + add angle +HT3 +N +CA + add improper +HT1 +HT2 +CA +HT3 !methyl N ??? + + add dihedral +C +CA +N +HT1 ! UCL (12-MAR-00) + + ADD DONOr +HT1 +N + ADD DONOr +HT2 +N + ADD DONOr +HT3 +N +end + +!---------------------------------------------------------------------- + +presidue PROP ! N-terminal for PRO: "PROP - PRO" +! the charges are guessed from making the residue have charge +1 +! and keeping the same charge on N as in NTER (Michael Nilges) + modify atom +CD charge= 0.320 end + modify atom +CA charge= 0.320 end + modify atom +N type=NH3 charge=-0.300 end + add atom +HT1 type=HC charge= 0.330 end + add atom +HT2 type=HC charge= 0.330 end + + add bond +HT1 +N + add bond +HT2 +N + + add angle +HT1 +N +HT2 + add angle +HT2 +N +CA + add angle +HT1 +N +CD + add angle +HT1 +N +CA + add angle +CD +N +HT2 + add improper +HT1 +HT2 +CA +CD !stereo N + + ADD DONOr +HT1 +N + ADD DONOr +HT2 +N +end + +!---------------------------------------------------------------------- + +presidue CTER ! C-terminal for all amino acids "* - CTER" +! charge on -C changed from 0.700 to make group -1, Michael Nilges + group + modify atom -CA charge= 0.100 end + modify atom -C charge= 0.700 end + modify atom -O type=OC charge=-0.800 end + add atom -OXT type=OC charge=-0.800 end + + add bond -C -OXT + + add angle -CA -C -OXT + add angle -O -C -OXT + + add improper -C -CA -OXT -O + + add dihedral -N -CA -C -O ! UCL (12-MAR-00) + + ADD ACCEptor -OXT -C +end + +!---------------------------------------------------------------------- + +presidue PCTN ! peptide bond patch for explitic C-terminal CTN residue + add bond -C +N + + add angle -CA -C +N + add angle -O -C +N + add angle -C +N +H1 + add angle -C +N +H2 + + add improper -C -CA +N -O ! planar -C + add improper +N -C +H1 +H2 ! planar +N + add improper -CA -C +N +H1 ! angle across peptide plane + + ADD DONOR -H1 -NT + ADD DONOR -H2 -NT +end + +!---------------------------------------------------------------------- + +presidue CTN ! C-terminal for all, CONH2 at end "* - CTN" +! charges not consistent with rest, Michael Nilges + group + modify atom -C charge= 0.48 end + modify atom -O charge=-0.48 end + add atom -NT type=NH2 charge=-0.52 end + add atom -H1 type=H charge= 0.26 end + add atom -H2 type=H charge= 0.26 end + + add bond -C -NT + add bond -NT -H1 + add bond -NT -H2 + + add angle -CA -C -NT + add angle -O -C -NT + add angle -CA -C -O + add angle -C -NT -H1 + add angle -C -NT -H2 + add angle -H1 -NT -H2 + + add improper -C -CA -NT -O + add improper -C -NT -O -H1 + add improper -NT -H1 -H2 -C + + add dihedral -N -CA -C -NT ! UCL (12-MAR-00) + + ADD DONOR -H1 -NT + ADD DONOR -H2 -NT +end + +!---------------------------------------------------------------------- + + +presidue PEPT ! PEPTide bond link, for all except the *(-) - (+)PRO link + ! "*(-) - PEPT - (+)*: + add bond -C +N + + add angle -CA -C +N + add angle -O -C +N + add angle -C +N +CA + add angle -C +N +HN + + add improper -C -CA +N -O ! planar -C + add improper +N -C +CA +HN ! planar +N + add improper -CA -C +N +CA ! angle across peptide plane + +! phi/psi related topology UCL 05-JUL-01 + + add dihedral -C +N +CA +C mult 6 + add dihedral -C +N +CA +CB mult 6 + add dihedral -CB -CA -C +N mult 6 + add dihedral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 +end + +!---------------------------------------------------------------------- + +presidue DPEP ! delete PEPTide bond link, for all except the *(-) - (+)PRO link + ! "*(-) - PEPT - (+)*:, ATB 07/10/10 + ! This will also work for peptide links involving GLY except that + ! harmless error messages will be produced about not finding certain dihedrals. + delete bond -C +N + + delete angle -CA -C +N + delete angle -O -C +N + delete angle -C +N +CA + delete angle -C +N +HN + + delete improper -C -CA +N -O ! planar -C + delete improper +N -C +CA +HN ! planar +N + delete improper -CA -C +N +CA ! angle across peptide plane + +! phi/psi related topology UCL 05-JUL-01 + + delete dihedral -C +N +CA +C mult 6 + delete dihedral -C +N +CA +CB mult 6 + delete dihedral -CB -CA -C +N mult 6 + delete dihedral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 +end + +!---------------------------------------------------------------------- + +presidue PEPP ! for ...*(-) - (+)PRO link, same as PEPT except + ! replacement H by CD and improper +N +CA +CD -C + add bond -C +N + + add angle -CA -C +N + add angle -O -C +N + add angle -C +N +CA + add angle -C +N +CD + +! ADD DIHEdral -C +N +CA +C ! taken out since related to phi MN 18-MAR-02 +! ADD DIHEdral -N -CA -C +N ! taken out since equivalent below MN 18-MAR-02 +! ADD DIHEdral -CA -C +N +CA ! taken out since improper below MN 18-MAR-02 + + add improper -C -CA +N -O ! planar -C + add improper +N -C +CA +CD ! planar +N + add improper -CA -C +N +CA ! angle across peptide plane + +! psi related topology N.B. phi is fixed by ring bonding 05-JUL-01 + + add dihedral -CB -CA -C +N mult 6 + add dihedral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 +end + +!---------------------------------------------------------------------- + +presidue DPPP ! delete peptide bond link for ...*(-) - (+)PRO link, same as PEPT except + ! replacement H by CD and improper +N +CA +CD -C, ATB 07/10/10 + ! This will also work for peptide links involving GLY except that + ! harmless error messages will be produced about not finding certain dihedrals. + delete bond -C +N + + delete angle -CA -C +N + delete angle -O -C +N + delete angle -C +N +CA + delete angle -C +N +CD + +! DELETE DIHEdral -C +N +CA +C ! taken out since related to phi MN 18-MAR-02 +! DELETE DIHEdral -N -CA -C +N ! taken out since equivalent below MN 18-MAR-02 +! DELETE DIHEdral -CA -C +N +CA ! taken out since improper below MN 18-MAR-02 + + delete improper -C -CA +N -O ! planar -C + delete improper +N -C +CA +CD ! planar +N + delete improper -CA -C +N +CA ! angle across peptide plane + +! psi related topology N.B. phi is fixed by ring bonding 05-JUL-01 + + delete dihedral -CB -CA -C +N mult 6 + delete dihedral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 +end + +!---------------------------------------------------------------------- + +presidue PPGP ! for GLY(-) - (+)PRO link, same as PEPT except + ! replacement H by CD and improper +N +CA +CD -C + add bond -C +N + + add angle -CA -C +N + add angle -O -C +N + add angle -C +N +CA + add angle -C +N +CD + +! ADD DIHEdral -C +N +CA +C ! taken out since related to phi MN 18-MAR-02 +! ADD DIHEdral -N -CA -C +N ! taken out since equivalent below MN 18-MAR-02 +! ADD DIHEdral -CA -C +N +CA ! taken out since improper below MN 18-MAR-02 + + add improper -C -CA +N -O ! planar -C + add improper +N -C +CA +CD ! planar +N + add improper -CA -C +N +CA ! angle across peptide plane + +end + +!---------------------------------------------------------------------- + +PRESidue PPGG { for GLY (-) - (+) GLY LINK } + + add bond -C +N + + add angle -CA -C +N + add angle -O -C +N + add angle -C +N +CA + add angle -C +N +HN + + add improper -C -CA +N -O ! planar -C + add improper +N -C +CA +HN ! planar +N + add improper -CA -C +N +CA ! angle across peptide plane + +! phi/psi related topology UCL 05-JUL-01 + + add dihedral -C +N +CA +C mult 6 +end + +!---------------------------------------------------------------------- + +PRESidue PPG1 { for ...*(-) - (+) GLY LINK } + + add bond -C +N + + add angle -CA -C +N + add angle -O -C +N + add angle -C +N +CA + add angle -C +N +HN + + add improper -C -CA +N -O ! planar -C + add improper +N -C +CA +HN ! planar +N + add improper -CA -C +N +CA ! angle across peptide plane + +! phi/psi related topology UCL 05-JUL-01 + + add dihedral -C +N +CA +C mult 6 + add dihedral -CB -CA -C +N mult 6 + add dihedral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 + +end + +!---------------------------------------------------------------------- + +PRESidue PPG2 { for ... GLY(-) - (+) * LINK } + add bond -C +N + + add angle -CA -C +N + add angle -O -C +N + add angle -C +N +CA + add angle -C +N +HN + + add improper -C -CA +N -O ! planar -C + add improper +N -C +CA +HN ! planar +N + add improper -CA -C +N +CA ! angle across peptide plane + +! phi/psi related topology UCL 05-JUL-01 + + add dihedral -C +N +CA +C mult 6 + add dihedral -C +N +CA +CB mult 6 +end + +!---------------------------------------------------------------------- + +presidue DISU ! disulfide bridge ...CYS - DISU - CYS... + group + delete atom 1HG end + modify atom 1CB charge= 0.300 end + MODIfy ATOM 1SG TYPE=S charge=-0.300 end + group + delete atom 2HG end + modify atom 2CB charge= 0.300 end + MODIfy ATOM 2SG TYPE=S charge=-0.300 end + + add bond 1SG 2SG + + add angle 1CB 1SG 2SG + add angle 1SG 2SG 2CB + + add dihedral 1CB 1SG 2SG 2CB mult 6 ! UCL modified 12-MAR-00 & 07-JUL-01 +end + +!---------------------------------------------------------------------- + +presidue DISN ! disulfide bridge ...CYS - DISU - CYS... + ! w/o the actual bond + group + delete atom 1HG end + modify atom 1CB charge= 0.300 end + MODIfy ATOM 1SG TYPE=S charge=-0.300 end + group + delete atom 2HG end + modify atom 2CB charge= 0.300 end + MODIfy ATOM 2SG TYPE=S charge=-0.300 end +end + +!---------------------------------------------------------------------- + +presidue CYNH ! deprotonated CYS + + group + delete atom 1HG end + modify atom 1CB charge= 0.000 end + MODIfy ATOM 1SG TYPE=S charge=-0.500 end +end + +!---------------------------------------------------------------------- + +presidue LTOD ! change from L to D amino acid + delete improper HA N C CB + add improper HA C N CB +end + +!---------------------------------------------------------------------- + +presidue DTOL ! change from L to D amino acid + delete improper HA C N CB + add improper HA N C CB +end + +!---------------------------------------------------------------------- + +presidue CISP ! change from trans to cis peptide bond + modify atom C type=CCIS end +end + +!---------------------------------------------------------------------- + +presidue CIPP ! change from trans to cis peptide bond. not necessary to have separate patch + modify atom C type=CCIS end +end + +!-------------------------------------------------------------------------- + +PRESidue HISE ! Patch to change doubly protonated HIS to singly protonated histidine (HE2) + ! has to be patched as REFErence=NIL= + DELETE DONOR ND1 HD1 + MODIFY ATOM CB TYPE=CH2E CHARge= 0.000 END + MODIFY ATOM CG TYPE=C5 CHARge= 0.130 END !# + MODIFY ATOM ND1 TYPE=NR CHARge=-0.490 END !# + MODIFY ATOM CE1 TYPE=CRH CHARge= 0.410 END !# + MODIFY ATOM CD2 TYPE=CR1E CHARge= 0.100 END + MODIFY ATOM NE2 TYPE=NH1 CHARge=-0.570 END !# + MODIFY ATOM HE2 TYPE=H CHARge= 0.420 END !# + DELETE ATOM HD1 END + + ADD ACCEPTOR ND1 " " +END {HISE} + +!-------------------------------------------------------------------------- + +PRES HISD ! Patch to change doubly protonated HIS to singly protonated histidine (HD1) + ! has to be patched as REFErence=NIL= + DELETE DONOR HE2 NE2 + MODIFY ATOM CB TYPE=CH2E CHARge= 0.000 END + MODIFY ATOM CG TYPE=C5 CHARge= 0.130 END !# + MODIFY ATOM ND1 TYPE=NH1 CHARge=-0.570 END !# + MODIFY ATOM HD1 TYPE=H CHARge= 0.420 END !# + MODIFY ATOM CD2 TYPE=CR1E CHARge= 0.100 END !# + MODIFY ATOM NE2 TYPE=NR CHARge=-0.490 END !# + MODIFY ATOM CE1 TYPE=CRH CHARge= 0.410 END !# + DELETE ATOM HE2 END + + ADD ACCEPTOR NE2 " " + +END {HISD} + +!---------------------------------------------------------------------- + +PRESidue DCA2 ! Patch to add a single bond from an ASP COO- group to a calcium ion + + ADD BOND 1OD1 2CA+2 + +END + +!---------------------------------------------------------------------- + +PRESidue ECA2 ! Patch to add a single bond from a GLU COO- group to a calcium ion + + ADD BOND 1OE1 2CA+2 + +END + +!---------------------------------------------------------------------- + +PRESidue SEF1 ! Patch for iron-sulphur cluster + + ADD BOND 1FE1 2SG + ADD ANGLE 1SF1 1FE1 2SG + ADD ANGLE 1SF2 1FE1 2SG + ADD ANGLE 1FE1 2SG 2CB + +END + +!---------------------------------------------------------------------- + +PRESidue SEF2 ! Patch for iron-sulphur cluster + + ADD BOND 1FE2 2SG + ADD ANGLE 1SF1 1FE2 2SG + ADD ANGLE 1SF2 1FE2 2SG + ADD ANGLE 1FE2 2SG 2CB + +END + +!---------------------------------------------------------------------- + +PRESidue CLYS ! patch for isoPEPTide bond link between the Cter and a Lys side-chain + + group + delete atom 1OXT end + modify atom 1O type=O charge=-0.48 end + modify atom 1C type=C charge= 0.48 end + group + delete atom 2HZ2 end + delete atom 2HZ3 end + modify atom 2NZ type=NH1 charge=-0.36 end + modify atom 2HZ1 type=H charge= 0.26 end + modify atom 2CE charge=-0.20 end + modify atom 2HE1 charge= 0.10 end + modify atom 2HE2 charge= 0.10 end + + add bond 1C 2NZ + + add angle 1CA 1C 2NZ + add angle 1O 1C 2NZ + add angle 1C 2NZ 2CE + add angle 1C 2NZ 2HZ1 + + add improper 1C 1CA 2NZ 1O ! planar -C + add improper 2NZ 1C 2CE 2HZ1 ! planar +N + add improper 1CA 1C 2NZ 2CE ! angle across peptide plane + +end + +!---------------------------------------------------------------------- + +presidue ACCY ! patch for connecting an acetylated Nter to a CYS SG + group + delete atom 1HA3 end + MODIfy ATOM 1CA TYPE=CH2E charge=0.235 end + group + delete atom 2HG end + modify atom 2CB charge= 0.235 end + MODIfy ATOM 2SG TYPE=SM charge=-0.470 end + + add bond 1CA 2SG + + add angle 1C 1CA 2SG + add angle 1CA 2SG 2CB + add angle 1HA1 1CA 2SG + add angle 1HA2 1CA 2SG + add angle 1HA2 1CA 1HA1 + + improper 1HA1 1HA2 1CA 2SG + + add dihedral 1C 1CA 2SG 2CB + add dihedral 1CA 2SG 2CB 2CA +end + + + +set message=$old_message echo=$old_echo end +remarks file toppar/protein_break.top +remarks patches to remove peptide linkages + +! Paul Adams 28th June 1999 +! Yale University + +set echo=false end + +! checkversion 1.1 + +PRESidue DPEP { delete PEPTide bond link, for all + amino acids ...*(-) (+)*... + \ PEPT / + + except the *(-) - (+)PRO link } + + DELEte BOND -C +N + + DELEte ANGLE -CA -C +N + DELEte ANGLE -O -C +N + DELEte ANGLE -C +N +CA + DELEte ANGLE -C +N +H + + DELEte DIHEdral -C +N +CA +C + DELEte DIHEdral -N -CA -C +N + DELEte DIHEdral -CA -C +N +CA + + DELEte IMPRoper -C -CA +N -O + DELEte IMPRoper +N -C +CA +H + +END {DPEP} + +!---------------------------------------------------------------------- + +PRESidue DPPP { for ...*(-) - (+)PRO link deletion + same as DPEP except replacement H by CD + and improper +N +CA +CD -C } + + DELEte BOND -C +N + + DELEte ANGLE -CA -C +N + DELEte ANGLE -O -C +N + DELEte ANGLE -C +N +CA + DELEte ANGLE -C +N +CD + + DELEte DIHEdral -C +N +CA +C + DELEte DIHEdral -N -CA -C +N + DELEte DIHEdral -CA -C +N +CA + + DELEte IMPRoper -C -CA +N -O + DELEte IMPRoper +N +CA +CD -C + +END {DPPP} + +!------------------------------------------------------------------ + +set echo=true end + +remarks file toppar/water-allhdg5-4.top +remarks +remarks TOPH19.SOL +remarks ========== +remarks topology file for solvent molecules +remarks water models available: TIP3P model + +set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) +set message=off echo=off end + +checkversion 1.3 + +!!the acceptor and donor terms are just for analysis +!!================================================== + +{* default masses *} +MASS HT 1.00800! TIPS3P water hydrogen +MASS OT 15.99940 ! TIPS3P water oxygen +MASS OM 15.99940 ! oxygen in O2 and CO +MASS CM 12.01100 ! carbon in CO +MASS CH2E 14.02700! +MASS CH3E 15.03500! +MASS OH1 15.99940! hydroxy oxygen +MASS H 1.00800! hydrogen which can h-bond to neutral atom +MASS CDMS 15.03500! DMSO methyl group +MASS ODMS 15.99940! DMSO oxygen +MASS SDMS 32.06000! DMSO sulfur + + + +AUTOGENERATE ANGLES=TRUE END + +!------------------------------------------------------------------ + +RESIdue WAT { TIPS3P WATER MODEL } + GROUp + ATOM OH2 TYPE=OT CHARge= -0.834 END + ATOM H1 TYPE=HT CHARge= 0.417 END + ATOM H2 TYPE=HT CHARge= 0.417 END + + BOND OH2 H1 + BOND OH2 H2 + +END {* WAT *} + +!------------------------------------------------------------------ + +RESIdue HOH { alias of WAT, but with O instead of OH2 } + GROUp + ATOM O TYPE=OT CHARge= -0.834 END + ATOM H1 TYPE=HT CHARge= 0.417 END + ATOM H2 TYPE=HT CHARge= 0.417 END + + BOND O H1 + BOND O H2 + +END {* WAT *} + +!------------------------------------------------------------------ + +RESIdue TIP3 { alias of WAT } + GROUp + ATOM OH2 TYPE=OT CHARge= -0.834 END + ATOM H1 TYPE=HT CHARge= 0.417 END + ATOM H2 TYPE=HT CHARge= 0.417 END + + BOND OH2 H1 + BOND OH2 H2 + +END {* WAT *} + +!------------------------------------------------------------------ + +RESIdue TIP { alias of WAT } + GROUp + ATOM OH2 TYPE=OT CHARge= -0.834 END + ATOM H1 TYPE=HT CHARge= 0.417 END + ATOM H2 TYPE=HT CHARge= 0.417 END + + BOND OH2 H1 + BOND OH2 H2 + +END {* WAT *} + +!------------------------------------------------------------------ + +RESIdue DOD { deuterated water } + GROUp + ATOM O TYPE=OT CHARge= -0.834 END + ATOM D1 TYPE=HT CHARge= 0.417 END + ATOM D2 TYPE=HT CHARge= 0.417 END + + BOND O D1 + BOND O D2 + +END {* WAT *} + +!------------------------------------------------------------------ + +RESIdue O2 {* oxygen *} + GROUp + ATOM O1 TYPE=OM CHARGE= 0.021 END + ATOM O2 TYPE=OM CHARGE=-0.021 END + BOND O1 O2 +END {* O2 *} + +!------------------------------------------------------------------- + +RESIdue COM {* carbon monoxide *} + GROUp + ATOM C TYPE=CM CHARGE=0.021 END + ATOM O TYPE=OM CHARGE=-0.021 END + BOND C O +END {* CO *} + +!------------------------------------------------------------------- + +RESIdue ETH {* ethylene *} + GROUp + ATOM C2 TYPE=CH3E CHARge= 0.00 END + GROUp + ATOM C1 TYPE=CH2E CHARge= 0.25 END !# + ATOM O TYPE=OH1 CHARge=-0.65 END !# + ATOM H TYPE=H CHARge= 0.40 END !# + + BOND C2 C1 + BOND C1 O + BOND O H + + DIHEdral C2 C1 O H + + DONOr H O + + ACCEptor O " " + +END {* ETH *} + +!---------------------------------------------------------------------- + +RESIdue COH + GROUp + ATOM C TYPE=CH3E CHARge= 0.25 END + ATOM O TYPE=OH1 CHARge=-0.65 END + ATOM H TYPE=H CHARge=0.40 END + BOND C O BOND O H + DONOr H O + ACCEptor O " " +END {* COH *} + +!---------------------------------------------------------------------- + +RESIdue DMS {* DMSO *} ! Added Jan. 2002 Alexandre Bonvin + GROUp + ATOM SD TYPE=SDMS CHARge= 0.139 END + ATOM CD1 TYPE=CDMS CHARge= 0.16 END + ATOM OD TYPE=ODMS CHARge=-0.459 END + ATOM CD2 TYPE=CDMS CHARge= 0.16 END + + BOND CD1 SD + BOND CD2 SD + BOND SD OD + + ACCEptor OD " " + +END {* ETH *} + +!---------------------------------------------------------------------- + +set message=$old_message echo=$old_echo end + diff --git a/src/haddock/cns/toppar/heme.pdb b/src/haddock/cns/toppar/heme.pdb new file mode 100644 index 000000000..8fe5d372c --- /dev/null +++ b/src/haddock/cns/toppar/heme.pdb @@ -0,0 +1,87 @@ +REMARK FILENAME="test.pdb" +REMARK ================================================================ +REMARK overall,bonds,angles,impropers,vdw +REMARK energies: 0.813309, 6.626787E-02, 0.747041, 4.099165E-09, 7.625618E-11 +REMARK ================================================================ +REMARK bonds,angles,impropers +REMARK rms-d: 8.989687E-04,0.182045,2.320066E-05 +REMARK ================================================================ +REMARK produced by nmr/generate_template.inp +REMARK DATE:24-May-2004 15:58:37 created by user: abonvin +REMARK VERSION:1.1 +ATOM 1 FE HEC 400 3.565 0.487 0.949 1.00 0.00 +ATOM 2 NA HEC 400 2.428 0.067 -0.589 1.00 0.00 +ATOM 3 NB HEC 400 2.047 1.349 1.835 1.00 0.00 +ATOM 4 NC HEC 400 4.701 0.907 2.487 1.00 0.00 +ATOM 5 ND HEC 400 5.083 -0.375 0.062 1.00 0.00 +ATOM 6 C1A HEC 400 2.777 -0.593 -1.748 1.00 0.00 +ATOM 7 CHA HEC 400 4.031 -1.080 -2.015 1.00 0.00 +ATOM 8 HA HEC 400 4.181 -1.584 -2.970 1.00 0.00 +ATOM 9 C4D HEC 400 5.111 -0.982 -1.176 1.00 0.00 +ATOM 10 C1B HEC 400 0.758 1.490 1.367 1.00 0.00 +ATOM 11 CHB HEC 400 0.320 1.028 0.153 1.00 0.00 +ATOM 12 HB HEC 400 -0.725 1.202 -0.104 1.00 0.00 +ATOM 13 C4A HEC 400 1.093 0.363 -0.765 1.00 0.00 +ATOM 14 C1C HEC 400 4.353 1.567 3.646 1.00 0.00 +ATOM 15 CHC HEC 400 3.099 2.054 3.913 1.00 0.00 +ATOM 16 HC HEC 400 2.949 2.558 4.867 1.00 0.00 +ATOM 17 C4B HEC 400 2.019 1.956 3.073 1.00 0.00 +ATOM 18 C1D HEC 400 6.372 -0.516 0.530 1.00 0.00 +ATOM 19 CHD HEC 400 6.810 -0.054 1.745 1.00 0.00 +ATOM 20 HD HEC 400 7.855 -0.228 2.001 1.00 0.00 +ATOM 21 C4C HEC 400 6.037 0.611 2.662 1.00 0.00 +ATOM 22 C2A HEC 400 1.657 -0.708 -2.647 1.00 0.00 +ATOM 23 CAA HEC 400 1.655 -1.356 -3.989 1.00 0.00 +ATOM 24 HAA1 HEC 400 0.763 -1.959 -4.084 1.00 0.00 +ATOM 25 HAA2 HEC 400 2.520 -1.997 -4.069 1.00 0.00 +ATOM 26 CBA HEC 400 1.688 -0.336 -5.128 1.00 0.00 +ATOM 27 HBA1 HEC 400 0.817 0.300 -5.068 1.00 0.00 +ATOM 28 HBA2 HEC 400 1.689 -0.855 -6.076 1.00 0.00 +ATOM 29 CGA HEC 400 2.952 0.518 -5.012 1.00 0.00 +ATOM 30 O1A HEC 400 3.380 1.048 -6.024 1.00 0.00 +ATOM 31 O2A HEC 400 3.469 0.628 -3.913 1.00 0.00 +ATOM 32 C3A HEC 400 0.609 -0.113 -2.035 1.00 0.00 +ATOM 33 CMA HEC 400 -0.775 0.023 -2.569 1.00 0.00 +ATOM 34 HMA1 HEC 400 -0.815 -0.376 -3.572 1.00 0.00 +ATOM 35 HMA2 HEC 400 -1.053 1.067 -2.586 1.00 0.00 +ATOM 36 HMA3 HEC 400 -1.460 -0.522 -1.937 1.00 0.00 +ATOM 37 C2B HEC 400 -0.075 2.186 2.315 1.00 0.00 +ATOM 38 CMB HEC 400 -1.518 2.521 2.156 1.00 0.00 +ATOM 39 HMB1 HEC 400 -1.899 2.055 1.259 1.00 0.00 +ATOM 40 HMB2 HEC 400 -1.633 3.592 2.081 1.00 0.00 +ATOM 41 HMB3 HEC 400 -2.068 2.158 3.011 1.00 0.00 +ATOM 42 C3B HEC 400 0.710 2.476 3.377 1.00 0.00 +ATOM 43 CAB HEC 400 0.302 3.192 4.617 1.00 0.00 +ATOM 44 HAB HEC 400 0.638 4.217 4.569 1.00 0.00 +ATOM 45 CBB HEC 400 0.841 2.537 5.891 1.00 0.00 +ATOM 46 HBB1 HEC 400 1.196 1.544 5.662 1.00 0.00 +ATOM 47 HBB2 HEC 400 0.052 2.477 6.626 1.00 0.00 +ATOM 48 HBB3 HEC 400 1.654 3.129 6.283 1.00 0.00 +ATOM 49 C2C HEC 400 5.472 1.682 4.545 1.00 0.00 +ATOM 50 CMC HEC 400 5.475 2.330 5.886 1.00 0.00 +ATOM 51 HMC1 HEC 400 4.622 2.987 5.970 1.00 0.00 +ATOM 52 HMC2 HEC 400 6.383 2.902 6.008 1.00 0.00 +ATOM 53 HMC3 HEC 400 5.421 1.571 6.653 1.00 0.00 +ATOM 54 C3C HEC 400 6.520 1.087 3.932 1.00 0.00 +ATOM 55 CAC HEC 400 7.905 0.951 4.467 1.00 0.00 +ATOM 56 HAC HEC 400 8.472 1.838 4.228 1.00 0.00 +ATOM 57 CBC HEC 400 7.941 0.712 5.978 1.00 0.00 +ATOM 58 HBC1 HEC 400 6.953 0.450 6.325 1.00 0.00 +ATOM 59 HBC2 HEC 400 8.271 1.611 6.476 1.00 0.00 +ATOM 60 HBC3 HEC 400 8.626 -0.094 6.198 1.00 0.00 +ATOM 61 C2D HEC 400 7.204 -1.212 -0.417 1.00 0.00 +ATOM 62 CMD HEC 400 8.647 -1.547 -0.258 1.00 0.00 +ATOM 63 HMD1 HEC 400 8.984 -1.233 0.719 1.00 0.00 +ATOM 64 HMD2 HEC 400 9.221 -1.036 -1.017 1.00 0.00 +ATOM 65 HMD3 HEC 400 8.783 -2.613 -0.360 1.00 0.00 +ATOM 66 C3D HEC 400 6.419 -1.502 -1.479 1.00 0.00 +ATOM 67 CAD HEC 400 6.828 -2.218 -2.720 1.00 0.00 +ATOM 68 HAD1 HEC 400 5.945 -2.603 -3.208 1.00 0.00 +ATOM 69 HAD2 HEC 400 7.468 -3.046 -2.451 1.00 0.00 +ATOM 70 CBD HEC 400 7.577 -1.310 -3.697 1.00 0.00 +ATOM 71 HBD1 HEC 400 8.323 -1.887 -4.225 1.00 0.00 +ATOM 72 HBD2 HEC 400 8.059 -0.513 -3.150 1.00 0.00 +ATOM 73 CGD HEC 400 6.588 -0.715 -4.701 1.00 0.00 +ATOM 74 O1D HEC 400 6.218 -1.418 -5.626 1.00 0.00 +ATOM 75 O2D HEC 400 6.218 0.435 -4.527 1.00 0.00 +END diff --git a/src/haddock/cns/toppar/heme.psf b/src/haddock/cns/toppar/heme.psf new file mode 100644 index 000000000..a93dd25e7 --- /dev/null +++ b/src/haddock/cns/toppar/heme.psf @@ -0,0 +1,525 @@ +data_cns_mtf + +_cns_mtf.title +; FILENAME="test.psf" + ================================================================ + overall,bonds,angles,impropers,vdw + energies: 0.813309, 6.626787E-02, 0.747041, 4.099165E-09, 7.625618E-11 + ================================================================ + bonds,angles,impropers + rms-d: 8.989687E-04,0.182045,2.320066E-05 + ================================================================ + produced by nmr/generate_template.inp + DATE:24-May-2004 15:58:44 created by user: abonvin + VERSION:1.1 +; + +loop_ +_cns_mtf_atom.id +_cns_mtf_atom.segment_id +_cns_mtf_atom.residue_id +_cns_mtf_atom.residue_name +_cns_mtf_atom.atom_name +_cns_mtf_atom.chemical_type +_cns_mtf_atom.charge +_cns_mtf_atom.atom_mass +1 ' ' '400' 'HEC' 'FE' 'FE' 0.240000 55.8470 +2 ' ' '400' 'HEC' 'NA' 'NPH' -0.180000 14.0070 +3 ' ' '400' 'HEC' 'NB' 'NPH' -0.180000 14.0070 +4 ' ' '400' 'HEC' 'NC' 'NPH' -0.180000 14.0070 +5 ' ' '400' 'HEC' 'ND' 'NPH' -0.180000 14.0070 +6 ' ' '400' 'HEC' 'C1A' 'CPA' 0.120000 12.0110 +7 ' ' '400' 'HEC' 'CHA' 'CPM' -0.100000 12.0110 +8 ' ' '400' 'HEC' 'HA' 'HA' 0.100000 9999.00 +9 ' ' '400' 'HEC' 'C4D' 'CPA' 0.120000 12.0110 +10 ' ' '400' 'HEC' 'C1B' 'CPA' 0.120000 12.0110 +11 ' ' '400' 'HEC' 'CHB' 'CPM' -0.100000 12.0110 +12 ' ' '400' 'HEC' 'HB' 'HA' 0.100000 9999.00 +13 ' ' '400' 'HEC' 'C4A' 'CPA' 0.120000 12.0110 +14 ' ' '400' 'HEC' 'C1C' 'CPA' 0.120000 12.0110 +15 ' ' '400' 'HEC' 'CHC' 'CPM' -0.100000 12.0110 +16 ' ' '400' 'HEC' 'HC' 'HA' 0.100000 9999.00 +17 ' ' '400' 'HEC' 'C4B' 'CPA' 0.120000 12.0110 +18 ' ' '400' 'HEC' 'C1D' 'CPA' 0.120000 12.0110 +19 ' ' '400' 'HEC' 'CHD' 'CPM' -0.100000 12.0110 +20 ' ' '400' 'HEC' 'HD' 'HA' 0.100000 9999.00 +21 ' ' '400' 'HEC' 'C4C' 'CPA' 0.120000 12.0110 +22 ' ' '400' 'HEC' 'C2A' 'CPB' -0.600000E-01 12.0110 +23 ' ' '400' 'HEC' 'CAA' 'CT' -0.180000 9999.00 +24 ' ' '400' 'HEC' 'HAA1' 'HA' 0.900000E-01 9999.00 +25 ' ' '400' 'HEC' 'HAA2' 'HA' 0.900000E-01 9999.00 +26 ' ' '400' 'HEC' 'CBA' 'CT' -0.280000 9999.00 +27 ' ' '400' 'HEC' 'HBA1' 'HA' 0.900000E-01 9999.00 +28 ' ' '400' 'HEC' 'HBA2' 'HA' 0.900000E-01 9999.00 +29 ' ' '400' 'HEC' 'CGA' 'C' 0.620000 9999.00 +30 ' ' '400' 'HEC' 'O1A' 'OC' -0.760000 9999.00 +31 ' ' '400' 'HEC' 'O2A' 'OC' -0.760000 9999.00 +32 ' ' '400' 'HEC' 'C3A' 'CPB' -0.600000E-01 12.0110 +33 ' ' '400' 'HEC' 'CMA' 'CT' -0.270000 9999.00 +34 ' ' '400' 'HEC' 'HMA1' 'HA' 0.900000E-01 9999.00 +35 ' ' '400' 'HEC' 'HMA2' 'HA' 0.900000E-01 9999.00 +36 ' ' '400' 'HEC' 'HMA3' 'HA' 0.900000E-01 9999.00 +37 ' ' '400' 'HEC' 'C2B' 'CPB' -0.600000E-01 12.0110 +38 ' ' '400' 'HEC' 'CMB' 'CT' -0.270000 9999.00 +39 ' ' '400' 'HEC' 'HMB1' 'HA' 0.900000E-01 9999.00 +40 ' ' '400' 'HEC' 'HMB2' 'HA' 0.900000E-01 9999.00 +41 ' ' '400' 'HEC' 'HMB3' 'HA' 0.900000E-01 9999.00 +42 ' ' '400' 'HEC' 'C3B' 'CPB' -0.600000E-01 12.0110 +43 ' ' '400' 'HEC' 'CAB' 'CT' -0.200000 9999.00 +44 ' ' '400' 'HEC' 'HAB' 'HA' 0.200000 9999.00 +45 ' ' '400' 'HEC' 'CBB' 'CT' -0.270000 9999.00 +46 ' ' '400' 'HEC' 'HBB1' 'HA' 0.900000E-01 9999.00 +47 ' ' '400' 'HEC' 'HBB2' 'HA' 0.900000E-01 9999.00 +48 ' ' '400' 'HEC' 'HBB3' 'HA' 0.900000E-01 9999.00 +49 ' ' '400' 'HEC' 'C2C' 'CPB' -0.600000E-01 12.0110 +50 ' ' '400' 'HEC' 'CMC' 'CT' -0.270000 9999.00 +51 ' ' '400' 'HEC' 'HMC1' 'HA' 0.900000E-01 9999.00 +52 ' ' '400' 'HEC' 'HMC2' 'HA' 0.900000E-01 9999.00 +53 ' ' '400' 'HEC' 'HMC3' 'HA' 0.900000E-01 9999.00 +54 ' ' '400' 'HEC' 'C3C' 'CPB' -0.600000E-01 12.0110 +55 ' ' '400' 'HEC' 'CAC' 'CT' -0.200000 9999.00 +56 ' ' '400' 'HEC' 'HAC' 'HA' 0.200000 9999.00 +57 ' ' '400' 'HEC' 'CBC' 'CT' -0.270000 9999.00 +58 ' ' '400' 'HEC' 'HBC1' 'HA' 0.900000E-01 9999.00 +59 ' ' '400' 'HEC' 'HBC2' 'HA' 0.900000E-01 9999.00 +60 ' ' '400' 'HEC' 'HBC3' 'HA' 0.900000E-01 9999.00 +61 ' ' '400' 'HEC' 'C2D' 'CPB' -0.600000E-01 12.0110 +62 ' ' '400' 'HEC' 'CMD' 'CT' -0.270000 9999.00 +63 ' ' '400' 'HEC' 'HMD1' 'HA' 0.900000E-01 9999.00 +64 ' ' '400' 'HEC' 'HMD2' 'HA' 0.900000E-01 9999.00 +65 ' ' '400' 'HEC' 'HMD3' 'HA' 0.900000E-01 9999.00 +66 ' ' '400' 'HEC' 'C3D' 'CPB' -0.600000E-01 12.0110 +67 ' ' '400' 'HEC' 'CAD' 'CT' -0.180000 9999.00 +68 ' ' '400' 'HEC' 'HAD1' 'HA' 0.900000E-01 9999.00 +69 ' ' '400' 'HEC' 'HAD2' 'HA' 0.900000E-01 9999.00 +70 ' ' '400' 'HEC' 'CBD' 'CT' -0.280000 9999.00 +71 ' ' '400' 'HEC' 'HBD1' 'HA' 0.900000E-01 9999.00 +72 ' ' '400' 'HEC' 'HBD2' 'HA' 0.900000E-01 9999.00 +73 ' ' '400' 'HEC' 'CGD' 'C' 0.620000 9999.00 +74 ' ' '400' 'HEC' 'O1D' 'OC' -0.760000 9999.00 +75 ' ' '400' 'HEC' 'O2D' 'OC' -0.760000 9999.00 +-1 ' ' ' ' ' ' ' ' ' ' -1.00000 -1.00000 + +loop_ +_cns_mtf_bond.id[1] +_cns_mtf_bond.id[2] +1 2 +1 3 +1 4 +1 5 +2 6 +6 22 +22 32 +32 13 +2 13 +22 23 +23 26 +26 29 +29 30 +29 31 +32 33 +11 13 +11 10 +3 10 +10 37 +37 42 +42 17 +3 17 +37 38 +42 43 +43 45 +15 17 +15 14 +4 14 +14 49 +49 54 +54 21 +4 21 +49 50 +54 55 +55 57 +19 21 +19 18 +5 18 +18 61 +61 66 +66 9 +5 9 +61 62 +66 67 +67 70 +70 73 +73 74 +73 75 +7 9 +7 6 +7 8 +11 12 +15 16 +19 20 +23 24 +23 25 +26 27 +26 28 +33 34 +33 35 +33 36 +38 39 +38 40 +38 41 +43 44 +45 46 +45 47 +45 48 +50 51 +50 52 +50 53 +55 56 +57 58 +57 59 +57 60 +62 63 +62 64 +62 65 +67 68 +67 69 +70 71 +70 72 +-1 -1 + +loop_ +_cns_mtf_angle.id[1] +_cns_mtf_angle.id[2] +_cns_mtf_angle.id[3] +2 1 3 +2 1 5 +1 2 6 +1 2 13 +3 1 4 +1 3 10 +1 3 17 +4 1 5 +1 4 14 +1 4 21 +1 5 18 +1 5 9 +2 6 22 +6 2 13 +2 6 7 +6 22 32 +6 22 23 +22 6 7 +22 32 13 +32 22 23 +22 32 33 +32 13 2 +13 32 33 +32 13 11 +2 13 11 +22 23 26 +22 23 24 +22 23 25 +23 26 29 +26 23 24 +26 23 25 +23 26 27 +23 26 28 +26 29 30 +26 29 31 +29 26 27 +29 26 28 +30 29 31 +32 33 34 +32 33 35 +32 33 36 +13 11 10 +13 11 12 +11 10 3 +11 10 37 +10 11 12 +3 10 37 +10 3 17 +10 37 42 +10 37 38 +37 42 17 +42 37 38 +37 42 43 +42 17 3 +17 42 43 +42 17 15 +3 17 15 +37 38 39 +37 38 40 +37 38 41 +42 43 45 +42 43 44 +45 43 44 +43 45 46 +43 45 47 +43 45 48 +17 15 14 +17 15 16 +15 14 4 +15 14 49 +14 15 16 +4 14 49 +14 4 21 +14 49 54 +14 49 50 +49 54 21 +54 49 50 +49 54 55 +54 21 4 +21 54 55 +54 21 19 +4 21 19 +49 50 51 +49 50 52 +49 50 53 +54 55 57 +54 55 56 +57 55 56 +55 57 58 +55 57 59 +55 57 60 +21 19 18 +21 19 20 +19 18 5 +19 18 61 +18 19 20 +5 18 61 +18 5 9 +18 61 66 +18 61 62 +61 66 9 +66 61 62 +61 66 67 +66 9 5 +9 66 67 +66 9 7 +5 9 7 +61 62 63 +61 62 64 +61 62 65 +66 67 70 +66 67 68 +66 67 69 +67 70 73 +70 67 68 +70 67 69 +67 70 71 +67 70 72 +70 73 74 +70 73 75 +73 70 71 +73 70 72 +74 73 75 +9 7 6 +9 7 8 +6 7 8 +24 23 25 +27 26 28 +34 33 35 +34 33 36 +35 33 36 +39 38 40 +39 38 41 +40 38 41 +46 45 47 +46 45 48 +47 45 48 +51 50 52 +51 50 53 +52 50 53 +58 57 59 +58 57 60 +59 57 60 +63 62 64 +63 62 65 +64 62 65 +68 67 69 +71 70 72 +-1 -1 -1 + +loop_ +_cns_mtf_dihedral.id[1] +_cns_mtf_dihedral.id[2] +_cns_mtf_dihedral.id[3] +_cns_mtf_dihedral.id[4] +6 22 23 26 +22 23 26 29 +23 26 29 30 +61 66 67 70 +66 67 70 73 +67 70 73 74 +37 42 43 45 +42 43 45 46 +49 54 55 57 +54 55 57 58 +22 32 33 34 +10 37 38 39 +14 49 50 51 +18 61 62 63 +-1 -1 -1 -1 + +loop_ +_cns_mtf_improper.id[1] +_cns_mtf_improper.id[2] +_cns_mtf_improper.id[3] +_cns_mtf_improper.id[4] +22 6 32 23 +32 22 13 33 +37 10 42 38 +42 37 17 43 +49 14 54 50 +54 49 21 55 +61 18 66 62 +66 61 9 67 +29 26 31 30 +73 70 75 74 +13 2 6 22 +6 2 13 32 +17 3 10 37 +10 3 17 42 +21 4 14 49 +14 4 21 54 +9 5 18 61 +18 5 9 66 +2 6 22 32 +2 13 32 22 +3 10 37 42 +3 17 42 37 +4 14 49 54 +4 21 54 49 +5 18 61 66 +5 9 66 61 +2 6 7 9 +2 13 11 10 +3 10 11 13 +3 17 15 14 +4 14 15 17 +4 21 19 18 +5 18 19 21 +5 9 7 6 +7 6 9 8 +11 10 13 12 +15 14 17 16 +19 18 21 20 +6 22 7 2 +13 32 11 2 +10 37 11 3 +17 42 15 3 +14 49 15 4 +21 54 19 4 +18 61 19 5 +9 66 7 5 +2 6 13 1 +3 10 17 1 +4 14 21 1 +5 18 9 1 +-1 -1 -1 -1 + +loop_ +_cns_mtf_explicit_nonbonded_exclusion.inb +-1 + +loop_ +_cns_mtf_explicit_nonbonded_exclusion.iblo +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +-1 + +loop_ +_cns_mtf_group_linked_list.first_atom_id +0 +5 +9 +13 +17 +21 +25 +31 +36 +41 +44 +48 +53 +56 +60 +65 +69 +-1 + diff --git a/src/haddock/cns/toppar/hemeB.pdb b/src/haddock/cns/toppar/hemeB.pdb new file mode 100644 index 000000000..8276df493 --- /dev/null +++ b/src/haddock/cns/toppar/hemeB.pdb @@ -0,0 +1,77 @@ +REMARK FILENAME=".//begin/hemeB.pdb" +REMARK DATE:14-May-2010 11:45:28 created by user: abonvin +REMARK VERSION:1.2 +ATOM 1 FE HEB 500 3.565 0.487 0.949 1.00 15.00 +ATOM 2 NA HEB 500 2.428 0.067 -0.589 1.00 15.00 +ATOM 3 NB HEB 500 2.047 1.349 1.835 1.00 15.00 +ATOM 4 NC HEB 500 4.701 0.907 2.487 1.00 15.00 +ATOM 5 ND HEB 500 5.083 -0.375 0.062 1.00 15.00 +ATOM 6 C1A HEB 500 2.777 -0.593 -1.748 1.00 15.00 +ATOM 7 CHA HEB 500 4.031 -1.080 -2.015 1.00 15.00 +ATOM 8 HA HEB 500 4.181 -1.585 -2.969 1.00 15.00 +ATOM 9 C4D HEB 500 5.111 -0.982 -1.176 1.00 15.00 +ATOM 10 C1B HEB 500 0.758 1.490 1.367 1.00 15.00 +ATOM 11 CHB HEB 500 0.320 1.028 0.153 1.00 15.00 +ATOM 12 HB HEB 500 -0.725 1.203 -0.103 1.00 15.00 +ATOM 13 C4A HEB 500 1.093 0.363 -0.765 1.00 15.00 +ATOM 14 C1C HEB 500 4.353 1.567 3.646 1.00 15.00 +ATOM 15 CHC HEB 500 3.099 2.054 3.913 1.00 15.00 +ATOM 16 HC HEB 500 2.949 2.558 4.867 1.00 15.00 +ATOM 17 C4B HEB 500 2.019 1.956 3.073 1.00 15.00 +ATOM 18 C1D HEB 500 6.372 -0.516 0.530 1.00 15.00 +ATOM 19 CHD HEB 500 6.810 -0.054 1.745 1.00 15.00 +ATOM 20 HD HEB 500 7.855 -0.229 2.002 1.00 15.00 +ATOM 21 C4C HEB 500 6.037 0.611 2.662 1.00 15.00 +ATOM 22 C2A HEB 500 1.657 -0.708 -2.647 1.00 15.00 +ATOM 23 CAA HEB 500 1.655 -1.356 -3.989 1.00 15.00 +ATOM 24 HAA1 HEB 500 2.521 -1.997 -4.069 1.00 15.00 +ATOM 25 HAA2 HEB 500 0.764 -1.958 -4.085 1.00 15.00 +ATOM 26 CBA HEB 500 1.688 -0.336 -5.128 1.00 15.00 +ATOM 27 HBA1 HEB 500 0.817 0.300 -5.067 1.00 15.00 +ATOM 28 HBA2 HEB 500 1.690 -0.854 -6.075 1.00 15.00 +ATOM 29 CGA HEB 500 2.952 0.518 -5.012 1.00 15.00 +ATOM 30 O1A HEB 500 3.380 1.048 -6.024 1.00 15.00 +ATOM 31 O2A HEB 500 3.469 0.628 -3.913 1.00 15.00 +ATOM 32 C3A HEB 500 0.609 -0.113 -2.035 1.00 15.00 +ATOM 33 CMA HEB 500 -0.775 0.023 -2.569 1.00 15.00 +ATOM 34 HMA1 HEB 500 -1.005 1.069 -2.712 1.00 15.00 +ATOM 35 HMA2 HEB 500 -1.475 -0.407 -1.868 1.00 15.00 +ATOM 36 HMA3 HEB 500 -0.849 -0.494 -3.514 1.00 15.00 +ATOM 37 C2B HEB 500 -0.075 2.186 2.315 1.00 15.00 +ATOM 38 CMB HEB 500 -1.518 2.521 2.156 1.00 15.00 +ATOM 39 HMB1 HEB 500 -1.867 2.172 1.198 1.00 15.00 +ATOM 40 HMB2 HEB 500 -1.645 3.595 2.222 1.00 15.00 +ATOM 41 HMB3 HEB 500 -2.089 2.039 2.932 1.00 15.00 +ATOM 42 C3B HEB 500 0.710 2.476 3.377 1.00 15.00 +ATOM 43 CAB HEB 500 0.302 3.192 4.617 1.00 15.00 +ATOM 44 HAB HEB 500 -0.304 4.081 4.716 1.00 15.00 +ATOM 45 CBB HEB 500 0.841 2.537 5.891 1.00 15.00 +ATOM 46 HBB1 HEB 500 1.444 1.649 5.772 1.00 15.00 +ATOM 47 HBB2 HEB 500 0.585 3.003 6.831 1.00 15.00 +ATOM 48 C2C HEB 500 5.472 1.682 4.545 1.00 15.00 +ATOM 49 CMC HEB 500 5.475 2.330 5.886 1.00 15.00 +ATOM 50 HMC1 HEB 500 5.318 1.585 6.649 1.00 15.00 +ATOM 51 HMC2 HEB 500 4.683 3.068 5.928 1.00 15.00 +ATOM 52 HMC3 HEB 500 6.426 2.808 6.055 1.00 15.00 +ATOM 53 C3C HEB 500 6.520 1.087 3.932 1.00 15.00 +ATOM 54 CAC HEB 500 7.905 0.951 4.467 1.00 15.00 +ATOM 55 HAC HEB 500 8.843 1.000 3.934 1.00 15.00 +ATOM 56 CBC HEB 500 7.941 0.712 5.978 1.00 15.00 +ATOM 57 HBC1 HEB 500 6.993 0.667 6.493 1.00 15.00 +ATOM 58 HBC2 HEB 500 8.913 0.603 6.437 1.00 15.00 +ATOM 59 C2D HEB 500 7.204 -1.212 -0.417 1.00 15.00 +ATOM 60 CMD HEB 500 8.647 -1.547 -0.258 1.00 15.00 +ATOM 61 HMD1 HEB 500 9.217 -0.642 -0.129 1.00 15.00 +ATOM 62 HMD2 HEB 500 8.991 -2.073 -1.140 1.00 15.00 +ATOM 63 HMD3 HEB 500 8.781 -2.170 0.611 1.00 15.00 +ATOM 64 C3D HEB 500 6.419 -1.502 -1.479 1.00 15.00 +ATOM 65 CAD HEB 500 6.828 -2.218 -2.720 1.00 15.00 +ATOM 66 HAD1 HEB 500 5.945 -2.603 -3.208 1.00 15.00 +ATOM 67 HAD2 HEB 500 7.468 -3.045 -2.451 1.00 15.00 +ATOM 68 CBD HEB 500 7.577 -1.310 -3.697 1.00 15.00 +ATOM 69 HBD1 HEB 500 8.059 -0.513 -3.150 1.00 15.00 +ATOM 70 HBD2 HEB 500 8.323 -1.886 -4.225 1.00 15.00 +ATOM 71 CGD HEB 500 6.588 -0.715 -4.701 1.00 15.00 +ATOM 72 O1D HEB 500 6.218 -1.418 -5.626 1.00 15.00 +ATOM 73 O2D HEB 500 6.218 0.435 -4.527 1.00 15.00 +END diff --git a/src/haddock/cns/toppar/hemeB.psf b/src/haddock/cns/toppar/hemeB.psf new file mode 100644 index 000000000..9d0c7af88 --- /dev/null +++ b/src/haddock/cns/toppar/hemeB.psf @@ -0,0 +1,1013 @@ +data_cns_mtf + +_cns_mtf.title +; FILENAME=".//begin/hemeB.psf" + DATE:14-May-2010 11:45:28 created by user: abonvin + VERSION:1.2 +; + +loop_ +_cns_mtf_atom.id +_cns_mtf_atom.segment_id +_cns_mtf_atom.residue_id +_cns_mtf_atom.residue_name +_cns_mtf_atom.atom_name +_cns_mtf_atom.chemical_type +_cns_mtf_atom.charge +_cns_mtf_atom.atom_mass +1 'A' '500' 'HEB' 'FE' 'FEH' +3.00000 55.8470 +2 'A' '500' 'HEB' 'NA' 'NPH1' -0.180000 14.0070 +3 'A' '500' 'HEB' 'NB' 'NPH2' -0.180000 14.0070 +4 'A' '500' 'HEB' 'NC' 'NPH1' -0.180000 14.0070 +5 'A' '500' 'HEB' 'ND' 'NPH2' -0.180000 14.0070 +6 'A' '500' 'HEB' 'C1A' 'CPA' 0.120000 12.0110 +7 'A' '500' 'HEB' 'CHA' 'CPM' -0.100000 12.0110 +8 'A' '500' 'HEB' 'HA' 'HA' 0.100000 1.00800 +9 'A' '500' 'HEB' 'C4D' 'CPA' 0.120000 12.0110 +10 'A' '500' 'HEB' 'C1B' 'CPA' 0.120000 12.0110 +11 'A' '500' 'HEB' 'CHB' 'CPM' -0.100000 12.0110 +12 'A' '500' 'HEB' 'HB' 'HA' 0.100000 1.00800 +13 'A' '500' 'HEB' 'C4A' 'CPA' 0.120000 12.0110 +14 'A' '500' 'HEB' 'C1C' 'CPA' 0.120000 12.0110 +15 'A' '500' 'HEB' 'CHC' 'CPM' -0.100000 12.0110 +16 'A' '500' 'HEB' 'HC' 'HA' 0.100000 1.00800 +17 'A' '500' 'HEB' 'C4B' 'CPA' 0.120000 12.0110 +18 'A' '500' 'HEB' 'C1D' 'CPA' 0.120000 12.0110 +19 'A' '500' 'HEB' 'CHD' 'CPM' -0.100000 12.0110 +20 'A' '500' 'HEB' 'HD' 'HA' 0.100000 1.00800 +21 'A' '500' 'HEB' 'C4C' 'CPA' 0.120000 12.0110 +22 'A' '500' 'HEB' 'C2A' 'CPB' -0.600000E-01 12.0110 +23 'A' '500' 'HEB' 'CAA' 'CT' -0.180000 12.0110 +24 'A' '500' 'HEB' 'HAA1' 'HA' 0.900000E-01 1.00800 +25 'A' '500' 'HEB' 'HAA2' 'HA' 0.900000E-01 1.00800 +26 'A' '500' 'HEB' 'CBA' 'CT' -0.280000 12.0110 +27 'A' '500' 'HEB' 'HBA1' 'HA' 0.900000E-01 1.00800 +28 'A' '500' 'HEB' 'HBA2' 'HA' 0.900000E-01 1.00800 +29 'A' '500' 'HEB' 'CGA' 'C' 0.620000 12.0110 +30 'A' '500' 'HEB' 'O1A' 'OC' -0.760000 15.9994 +31 'A' '500' 'HEB' 'O2A' 'OC' -0.760000 15.9994 +32 'A' '500' 'HEB' 'C3A' 'CPB' -0.600000E-01 12.0110 +33 'A' '500' 'HEB' 'CMA' 'CT' -0.270000 12.0110 +34 'A' '500' 'HEB' 'HMA1' 'HA' 0.900000E-01 1.00800 +35 'A' '500' 'HEB' 'HMA2' 'HA' 0.900000E-01 1.00800 +36 'A' '500' 'HEB' 'HMA3' 'HA' 0.900000E-01 1.00800 +37 'A' '500' 'HEB' 'C2B' 'CPB' -0.600000E-01 12.0110 +38 'A' '500' 'HEB' 'CMB' 'CT' -0.270000 12.0110 +39 'A' '500' 'HEB' 'HMB1' 'HA' 0.900000E-01 1.00800 +40 'A' '500' 'HEB' 'HMB2' 'HA' 0.900000E-01 1.00800 +41 'A' '500' 'HEB' 'HMB3' 'HA' 0.900000E-01 1.00800 +42 'A' '500' 'HEB' 'C3B' 'CPB' -0.600000E-01 12.0110 +43 'A' '500' 'HEB' 'CAB' 'C' -0.200000 12.0110 +44 'A' '500' 'HEB' 'HAB' 'HA' 0.200000 1.00800 +45 'A' '500' 'HEB' 'CBB' 'C' -0.200000 12.0110 +46 'A' '500' 'HEB' 'HBB1' 'HA' 0.100000 1.00800 +47 'A' '500' 'HEB' 'HBB2' 'HA' 0.100000 1.00800 +48 'A' '500' 'HEB' 'C2C' 'CPB' -0.600000E-01 12.0110 +49 'A' '500' 'HEB' 'CMC' 'CT' -0.270000 12.0110 +50 'A' '500' 'HEB' 'HMC1' 'HA' 0.900000E-01 1.00800 +51 'A' '500' 'HEB' 'HMC2' 'HA' 0.900000E-01 1.00800 +52 'A' '500' 'HEB' 'HMC3' 'HA' 0.900000E-01 1.00800 +53 'A' '500' 'HEB' 'C3C' 'CPB' -0.600000E-01 12.0110 +54 'A' '500' 'HEB' 'CAC' 'C' -0.200000 12.0110 +55 'A' '500' 'HEB' 'HAC' 'HA' 0.200000 1.00800 +56 'A' '500' 'HEB' 'CBC' 'C' -0.200000 12.0110 +57 'A' '500' 'HEB' 'HBC1' 'HA' 0.100000 1.00800 +58 'A' '500' 'HEB' 'HBC2' 'HA' 0.100000 1.00800 +59 'A' '500' 'HEB' 'C2D' 'CPB' -0.600000E-01 12.0110 +60 'A' '500' 'HEB' 'CMD' 'CT' -0.270000 12.0110 +61 'A' '500' 'HEB' 'HMD1' 'HA' 0.900000E-01 1.00800 +62 'A' '500' 'HEB' 'HMD2' 'HA' 0.900000E-01 1.00800 +63 'A' '500' 'HEB' 'HMD3' 'HA' 0.900000E-01 1.00800 +64 'A' '500' 'HEB' 'C3D' 'CPB' -0.600000E-01 12.0110 +65 'A' '500' 'HEB' 'CAD' 'CT' -0.180000 12.0110 +66 'A' '500' 'HEB' 'HAD1' 'HA' 0.900000E-01 1.00800 +67 'A' '500' 'HEB' 'HAD2' 'HA' 0.900000E-01 1.00800 +68 'A' '500' 'HEB' 'CBD' 'CT' -0.280000 12.0110 +69 'A' '500' 'HEB' 'HBD1' 'HA' 0.900000E-01 1.00800 +70 'A' '500' 'HEB' 'HBD2' 'HA' 0.900000E-01 1.00800 +71 'A' '500' 'HEB' 'CGD' 'C' 0.620000 12.0110 +72 'A' '500' 'HEB' 'O1D' 'OC' -0.760000 15.9994 +73 'A' '500' 'HEB' 'O2D' 'OC' -0.760000 15.9994 +-1 ' ' ' ' ' ' ' ' ' ' -1.00000 -1.00000 + +loop_ +_cns_mtf_bond.id[1] +_cns_mtf_bond.id[2] +1 2 +1 3 +1 4 +1 5 +2 6 +6 22 +22 32 +32 13 +2 13 +22 23 +23 26 +26 29 +29 30 +29 31 +32 33 +11 13 +11 10 +3 10 +10 37 +37 42 +42 17 +3 17 +37 38 +42 43 +43 45 +15 17 +15 14 +4 14 +14 48 +48 53 +53 21 +4 21 +48 49 +53 54 +54 56 +19 21 +19 18 +5 18 +18 59 +59 64 +64 9 +5 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+_cns_mtf_improper.id[1] +_cns_mtf_improper.id[2] +_cns_mtf_improper.id[3] +_cns_mtf_improper.id[4] +22 6 32 23 +32 22 13 33 +37 10 42 38 +42 37 17 43 +48 14 53 49 +53 48 21 54 +59 18 64 60 +64 59 9 65 +29 26 31 30 +71 68 73 72 +13 2 6 22 +6 2 13 32 +17 3 10 37 +10 3 17 42 +21 4 14 48 +14 4 21 53 +9 5 18 59 +18 5 9 64 +2 6 22 32 +2 13 32 22 +3 10 37 42 +3 17 42 37 +4 14 48 53 +4 21 53 48 +5 18 59 64 +5 9 64 59 +2 6 7 9 +2 13 11 10 +3 10 11 13 +3 17 15 14 +4 14 15 17 +4 21 19 18 +5 18 19 21 +5 9 7 6 +7 6 9 8 +11 10 13 12 +15 14 17 16 +19 18 21 20 +6 22 7 2 +13 32 11 2 +10 37 11 3 +17 42 15 3 +14 48 15 4 +21 53 19 4 +18 59 19 5 +9 64 7 5 +2 6 13 1 +3 10 17 1 +4 14 21 1 +5 18 9 1 +43 45 42 44 +44 43 45 47 +45 43 47 46 +54 56 53 55 +55 54 56 58 +56 54 58 57 +34 35 22 36 +39 40 37 41 +50 51 48 52 +61 62 59 63 +-1 -1 -1 -1 + +loop_ +_cns_mtf_explicit_nonbonded_exclusion.inb +-1 + +loop_ +_cns_mtf_explicit_nonbonded_exclusion.iblo +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 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-0.100000 12.0110 +12 'B' '500' 'HEB' 'HB' 'HA' 0.100000 1.00800 +13 'B' '500' 'HEB' 'C4A' 'CPA' 0.120000 12.0110 +14 'B' '500' 'HEB' 'C1C' 'CPA' 0.120000 12.0110 +15 'B' '500' 'HEB' 'CHC' 'CPM' -0.100000 12.0110 +16 'B' '500' 'HEB' 'HC' 'HA' 0.100000 1.00800 +17 'B' '500' 'HEB' 'C4B' 'CPA' 0.120000 12.0110 +18 'B' '500' 'HEB' 'C1D' 'CPA' 0.120000 12.0110 +19 'B' '500' 'HEB' 'CHD' 'CPM' -0.100000 12.0110 +20 'B' '500' 'HEB' 'HD' 'HA' 0.100000 1.00800 +21 'B' '500' 'HEB' 'C4C' 'CPA' 0.120000 12.0110 +22 'B' '500' 'HEB' 'C2A' 'CPB' -0.600000E-01 12.0110 +23 'B' '500' 'HEB' 'CAA' 'CT' -0.180000 12.0110 +24 'B' '500' 'HEB' 'HAA1' 'HA' 0.900000E-01 1.00800 +25 'B' '500' 'HEB' 'HAA2' 'HA' 0.900000E-01 1.00800 +26 'B' '500' 'HEB' 'CBA' 'CT' -0.280000 12.0110 +27 'B' '500' 'HEB' 'HBA1' 'HA' 0.900000E-01 1.00800 +28 'B' '500' 'HEB' 'HBA2' 'HA' 0.900000E-01 1.00800 +29 'B' '500' 'HEB' 'CGA' 'C' 0.620000 12.0110 +30 'B' '500' 'HEB' 'O1A' 'OC' -0.760000 15.9994 +31 'B' '500' 'HEB' 'O2A' 'OC' -0.760000 15.9994 +32 'B' '500' 'HEB' 'C3A' 'CPB' -0.600000E-01 12.0110 +33 'B' '500' 'HEB' 'CMA' 'CT' -0.270000 12.0110 +34 'B' '500' 'HEB' 'HMA1' 'HA' 0.900000E-01 1.00800 +35 'B' '500' 'HEB' 'HMA2' 'HA' 0.900000E-01 1.00800 +36 'B' '500' 'HEB' 'HMA3' 'HA' 0.900000E-01 1.00800 +37 'B' '500' 'HEB' 'C2B' 'CPB' -0.600000E-01 12.0110 +38 'B' '500' 'HEB' 'CMB' 'CT' -0.270000 12.0110 +39 'B' '500' 'HEB' 'HMB1' 'HA' 0.900000E-01 1.00800 +40 'B' '500' 'HEB' 'HMB2' 'HA' 0.900000E-01 1.00800 +41 'B' '500' 'HEB' 'HMB3' 'HA' 0.900000E-01 1.00800 +42 'B' '500' 'HEB' 'C3B' 'CPB' -0.600000E-01 12.0110 +43 'B' '500' 'HEB' 'CAB' 'C' -0.200000 12.0110 +44 'B' '500' 'HEB' 'HAB' 'HA' 0.200000 1.00800 +45 'B' '500' 'HEB' 'CBB' 'C' -0.200000 12.0110 +46 'B' '500' 'HEB' 'HBB1' 'HA' 0.100000 1.00800 +47 'B' '500' 'HEB' 'HBB2' 'HA' 0.100000 1.00800 +48 'B' '500' 'HEB' 'C2C' 'CPB' -0.600000E-01 12.0110 +49 'B' '500' 'HEB' 'CMC' 'CT' -0.270000 12.0110 +50 'B' '500' 'HEB' 'HMC1' 'HA' 0.900000E-01 1.00800 +51 'B' '500' 'HEB' 'HMC2' 'HA' 0.900000E-01 1.00800 +52 'B' '500' 'HEB' 'HMC3' 'HA' 0.900000E-01 1.00800 +53 'B' '500' 'HEB' 'C3C' 'CPB' -0.600000E-01 12.0110 +54 'B' '500' 'HEB' 'CAC' 'C' -0.200000 12.0110 +55 'B' '500' 'HEB' 'HAC' 'HA' 0.200000 1.00800 +56 'B' '500' 'HEB' 'CBC' 'C' -0.200000 12.0110 +57 'B' '500' 'HEB' 'HBC1' 'HA' 0.100000 1.00800 +58 'B' '500' 'HEB' 'HBC2' 'HA' 0.100000 1.00800 +59 'B' '500' 'HEB' 'C2D' 'CPB' -0.600000E-01 12.0110 +60 'B' '500' 'HEB' 'CMD' 'CT' -0.270000 12.0110 +61 'B' '500' 'HEB' 'HMD1' 'HA' 0.900000E-01 1.00800 +62 'B' '500' 'HEB' 'HMD2' 'HA' 0.900000E-01 1.00800 +63 'B' '500' 'HEB' 'HMD3' 'HA' 0.900000E-01 1.00800 +64 'B' '500' 'HEB' 'C3D' 'CPB' -0.600000E-01 12.0110 +65 'B' '500' 'HEB' 'CAD' 'CT' -0.180000 12.0110 +66 'B' '500' 'HEB' 'HAD1' 'HA' 0.900000E-01 1.00800 +67 'B' '500' 'HEB' 'HAD2' 'HA' 0.900000E-01 1.00800 +68 'B' '500' 'HEB' 'CBD' 'CT' -0.280000 12.0110 +69 'B' '500' 'HEB' 'HBD1' 'HA' 0.900000E-01 1.00800 +70 'B' '500' 'HEB' 'HBD2' 'HA' 0.900000E-01 1.00800 +71 'B' '500' 'HEB' 'CGD' 'C' 0.620000 12.0110 +72 'B' '500' 'HEB' 'O1D' 'OC' -0.760000 15.9994 +73 'B' '500' 'HEB' 'O2D' 'OC' -0.760000 15.9994 +-1 ' ' ' ' ' ' ' ' ' ' -1.00000 -1.00000 + +loop_ +_cns_mtf_bond.id[1] +_cns_mtf_bond.id[2] +1 2 +1 3 +1 4 +1 5 +2 6 +6 22 +22 32 +32 13 +2 13 +22 23 +23 26 +26 29 +29 30 +29 31 +32 33 +11 13 +11 10 +3 10 +10 37 +37 42 +42 17 +3 17 +37 38 +42 43 +43 45 +15 17 +15 14 +4 14 +14 48 +48 53 +53 21 +4 21 +48 49 +53 54 +54 56 +19 21 +19 18 +5 18 +18 59 +59 64 +64 9 +5 9 +59 60 +64 65 +65 68 +68 71 +71 72 +71 73 +7 9 +7 6 +7 8 +11 12 +15 16 +19 20 +23 24 +23 25 +26 27 +26 28 +33 34 +33 35 +33 36 +38 39 +38 40 +38 41 +43 44 +45 46 +45 47 +49 50 +49 51 +49 52 +54 55 +56 57 +56 58 +60 61 +60 62 +60 63 +65 66 +65 67 +68 69 +68 70 +-1 -1 + +loop_ +_cns_mtf_angle.id[1] +_cns_mtf_angle.id[2] +_cns_mtf_angle.id[3] +2 1 3 +2 1 5 +1 2 6 +1 2 13 +3 1 4 +1 3 10 +1 3 17 +4 1 5 +1 4 14 +1 4 21 +1 5 18 +1 5 9 +2 6 22 +6 2 13 +2 6 7 +6 22 32 +6 22 23 +22 6 7 +22 32 13 +32 22 23 +22 32 33 +32 13 2 +13 32 33 +32 13 11 +2 13 11 +22 23 26 +22 23 24 +22 23 25 +23 26 29 +26 23 24 +26 23 25 +23 26 27 +23 26 28 +26 29 30 +26 29 31 +29 26 27 +29 26 28 +30 29 31 +32 33 34 +32 33 35 +32 33 36 +13 11 10 +13 11 12 +11 10 3 +11 10 37 +10 11 12 +3 10 37 +10 3 17 +10 37 42 +10 37 38 +37 42 17 +42 37 38 +37 42 43 +42 17 3 +17 42 43 +42 17 15 +3 17 15 +37 38 39 +37 38 40 +37 38 41 +42 43 45 +42 43 44 +45 43 44 +43 45 46 +43 45 47 +17 15 14 +17 15 16 +15 14 4 +15 14 48 +14 15 16 +4 14 48 +14 4 21 +14 48 53 +14 48 49 +48 53 21 +53 48 49 +48 53 54 +53 21 4 +21 53 54 +53 21 19 +4 21 19 +48 49 50 +48 49 51 +48 49 52 +53 54 56 +53 54 55 +56 54 55 +54 56 57 +54 56 58 +21 19 18 +21 19 20 +19 18 5 +19 18 59 +18 19 20 +5 18 59 +18 5 9 +18 59 64 +18 59 60 +59 64 9 +64 59 60 +59 64 65 +64 9 5 +9 64 65 +64 9 7 +5 9 7 +59 60 61 +59 60 62 +59 60 63 +64 65 68 +64 65 66 +64 65 67 +65 68 71 +68 65 66 +68 65 67 +65 68 69 +65 68 70 +68 71 72 +68 71 73 +71 68 69 +71 68 70 +72 71 73 +9 7 6 +9 7 8 +6 7 8 +24 23 25 +27 26 28 +34 33 35 +34 33 36 +35 33 36 +39 38 40 +39 38 41 +40 38 41 +46 45 47 +50 49 51 +50 49 52 +51 49 52 +57 56 58 +61 60 62 +61 60 63 +62 60 63 +66 65 67 +69 68 70 +-1 -1 -1 + +loop_ +_cns_mtf_dihedral.id[1] +_cns_mtf_dihedral.id[2] +_cns_mtf_dihedral.id[3] +_cns_mtf_dihedral.id[4] +6 22 23 26 +22 23 26 29 +23 26 29 30 +59 64 65 68 +64 65 68 71 +65 68 71 72 +37 42 43 45 +48 53 54 56 +22 32 33 34 +10 37 38 39 +14 48 49 50 +18 59 60 61 +-1 -1 -1 -1 + +loop_ +_cns_mtf_improper.id[1] +_cns_mtf_improper.id[2] +_cns_mtf_improper.id[3] +_cns_mtf_improper.id[4] +22 6 32 23 +32 22 13 33 +37 10 42 38 +42 37 17 43 +48 14 53 49 +53 48 21 54 +59 18 64 60 +64 59 9 65 +29 26 31 30 +71 68 73 72 +13 2 6 22 +6 2 13 32 +17 3 10 37 +10 3 17 42 +21 4 14 48 +14 4 21 53 +9 5 18 59 +18 5 9 64 +2 6 22 32 +2 13 32 22 +3 10 37 42 +3 17 42 37 +4 14 48 53 +4 21 53 48 +5 18 59 64 +5 9 64 59 +2 6 7 9 +2 13 11 10 +3 10 11 13 +3 17 15 14 +4 14 15 17 +4 21 19 18 +5 18 19 21 +5 9 7 6 +7 6 9 8 +11 10 13 12 +15 14 17 16 +19 18 21 20 +6 22 7 2 +13 32 11 2 +10 37 11 3 +17 42 15 3 +14 48 15 4 +21 53 19 4 +18 59 19 5 +9 64 7 5 +2 6 13 1 +3 10 17 1 +4 14 21 1 +5 18 9 1 +43 45 42 44 +44 43 45 47 +45 43 47 46 +54 56 53 55 +55 54 56 58 +56 54 58 57 +34 35 22 36 +39 40 37 41 +50 51 48 52 +61 62 59 63 +-1 -1 -1 -1 + +loop_ +_cns_mtf_explicit_nonbonded_exclusion.inb +-1 + +loop_ +_cns_mtf_explicit_nonbonded_exclusion.iblo +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +-1 + +loop_ +_cns_mtf_group_linked_list.first_atom_id +0 +5 +9 +13 +17 +21 +25 +31 +36 +41 +47 +52 +58 +63 +67 +-1 diff --git a/src/haddock/modules/refinement/flexref/cns/toppar/hemes-allhdg.param b/src/haddock/cns/toppar/hemes-allhdg.param similarity index 100% rename from src/haddock/modules/refinement/flexref/cns/toppar/hemes-allhdg.param rename to src/haddock/cns/toppar/hemes-allhdg.param diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/hemes-allhdg.top b/src/haddock/cns/toppar/hemes-allhdg.top similarity index 100% rename from src/haddock/modules/topology/topoaa/cns/toppar/hemes-allhdg.top rename to src/haddock/cns/toppar/hemes-allhdg.top diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/hemes.pep b/src/haddock/cns/toppar/hemes.pep similarity index 100% rename from src/haddock/modules/topology/topoaa/cns/toppar/hemes.pep rename to src/haddock/cns/toppar/hemes.pep diff --git a/src/haddock/cns/toppar/ion.top b/src/haddock/cns/toppar/ion.top index b2b19a738..6545ecfe8 100644 --- a/src/haddock/cns/toppar/ion.top +++ b/src/haddock/cns/toppar/ion.top @@ -274,10 +274,10 @@ RESIdue PB {lead} ATOM PB TYPE=PB CHARge=0.0 END END {PB} -RESIdue U {uranium} - GROUp - ATOM U TYPE=U CHARge=0.0 END -END {U} +!RESIdue U {uranium} +! GROUp +! ATOM U TYPE=U CHARge=0.0 END +!END {U} {- ============================ ionic states ============================== -} diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/ligand.pep b/src/haddock/cns/toppar/ligand.pep similarity index 100% rename from src/haddock/modules/topology/topoaa/cns/toppar/ligand.pep rename to src/haddock/cns/toppar/ligand.pep diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/metalcenter.tbl b/src/haddock/cns/toppar/metalcenter.tbl similarity index 100% rename from src/haddock/modules/topology/topoaa/cns/toppar/metalcenter.tbl rename to src/haddock/cns/toppar/metalcenter.tbl diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/protein-allhdg5-4-noter.link b/src/haddock/cns/toppar/protein-CG-Martini-2-2.link similarity index 62% rename from src/haddock/modules/topology/topoaa/cns/toppar/protein-allhdg5-4-noter.link rename to src/haddock/cns/toppar/protein-CG-Martini-2-2.link index b19470a35..05853e43e 100644 --- a/src/haddock/modules/topology/topoaa/cns/toppar/protein-allhdg5-4-noter.link +++ b/src/haddock/cns/toppar/protein-CG-Martini-2-2.link @@ -1,211 +1,178 @@ -remarks file toppar/protein-allhdg5-4-noter.link +remarks file toppar/protein-CG-Martin.link remarks remarks this is a macro to define standard protein peptide bonds -remarks and termini to generate a protein sequence. -!added links for MSE (8-19-2011, ATB) -!added links for CFE (6-5-2014, AB) -!added links for QSR (19-01-2020, RVH) set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) set message=off echo=off end checkversion 1.3 -link ppgp head - GLY tail + PRO end -link ppgp head - GLY tail + HYP end -link ppgg head - GLY tail + GLY end +link pept head - GLY tail + PRO end +link pept head - GLY tail + HYP end +link pept head - GLY tail + GLY end { special link to GLY} -link ppg1 head - ACE tail + GLY end -link ppg1 head - ALA tail + GLY end -link ppg1 head - CYS tail + GLY end -link ppg1 head - CFE tail + GLY end -link ppg1 head - CYM tail + GLY end -link ppg1 head - CYF tail + GLY end -link ppg1 head - CYC tail + GLY end -link ppg1 head - CSP tail + GLY end -link ppg1 head - ASP tail + GLY end -link ppg1 head - ASH tail + GLY end -link ppg1 head - GLU tail + GLY end -link ppg1 head - GLH tail + GLY end -link ppg1 head - PHE tail + GLY end -link ppg1 head - HIS tail + GLY end -link ppg1 head - NEP tail + GLY end -link ppg1 head - ILE tail + GLY end -link ppg1 head - LYS tail + GLY end -link ppg1 head - ALY tail + GLY end -link ppg1 head - HLY tail + GLY end -link ppg1 head - MLY tail + GLY end -link ppg1 head - MLZ tail + GLY end -link ppg1 head - M3L tail + GLY end -link ppg1 head - LEU tail + GLY end -link ppg1 head - MET tail + GLY end -link ppg1 head - MSE tail + GLY end ! -link ppg1 head - ASN tail + GLY end -link ppg1 head - PRO tail + GLY end -link ppg1 head - GLN tail + GLY end -link ppg1 head - ARG tail + GLY end -link ppg1 head - SER tail + GLY end -link ppg1 head - SEP tail + GLY end -link ppg1 head - THR tail + GLY end -link ppg1 head - THP tail + GLY end -link ppg1 head - TOP tail + GLY end -link ppg1 head - VAL tail + GLY end -link ppg1 head - TRP tail + GLY end -link ppg1 head - TYR tail + GLY end -link ppg1 head - TYP tail + GLY end -link ppg1 head - PTR tail + GLY end -link ppg1 head - TYS tail + GLY end -link ppg1 head - HYP tail + GLY end -link ppg1 head - DDZ tail + GLY end -link ppg1 head - QSR tail + GLY end -link ppg1 head - PNS tail + GLY end +link pept head - ACE tail + GLY end +link pept head - ALA tail + GLY end +link pept head - CYS tail + GLY end +link pept head - CYM tail + GLY end +link pept head - CYF tail + GLY end +link pept head - CSP tail + GLY end +link pept head - ASP tail + GLY end +link pept head - ASH tail + GLY end +link pept head - GLU tail + GLY end +link pept head - GLH tail + GLY end +link pept head - PHE tail + GLY end +link pept head - HIS tail + GLY end +link pept head - NEP tail + GLY end +link pept head - ILE tail + GLY end +link pept head - LYS tail + GLY end +link pept head - ALY tail + GLY end +link pept head - MLY tail + GLY end +link pept head - MLZ tail + GLY end +link pept head - M3L tail + GLY end +link pept head - LEU tail + GLY end +link pept head - MET tail + GLY end +link pept head - MSE tail + GLY end ! +link pept head - ASN tail + GLY end +link pept head - PRO tail + GLY end +link pept head - GLN tail + GLY end +link pept head - ARG tail + GLY end +link pept head - SER tail + GLY end +link pept head - SEP tail + GLY end +link pept head - THR tail + GLY end +link pept head - THP tail + GLY end +link pept head - TOP tail + GLY end +link pept head - VAL tail + GLY end +link pept head - TRP tail + GLY end +link pept head - TYR tail + GLY end +link pept head - TYP tail + GLY end +link pept head - TYS tail + GLY end +link pept head - HYP tail + GLY end { special link from GLY} -link ppg2 head - GLY tail + ALA end -link ppg2 head - GLY tail + CYS end -link ppg2 head - GLY tail + CFE end -link ppg2 head - GLY tail + CYM end -link ppg2 head - GLY tail + CYF end -link ppg2 head - GLY tail + CYC end -link ppg2 head - GLY tail + CSP end -link ppg2 head - GLY tail + ASP end -link ppg2 head - GLY tail + ASH end -link ppg2 head - GLY tail + GLU end -link ppg2 head - GLY tail + GLH end -link ppg2 head - GLY tail + PHE end -link ppg2 head - GLY tail + HIS end -link ppg2 head - GLY tail + NEP end -link ppg2 head - GLY tail + ILE end -link ppg2 head - GLY tail + LYS end -link ppg2 head - GLY tail + ALY end -link ppg2 head - GLY tail + HLY end -link ppg2 head - GLY tail + MLY end -link ppg2 head - GLY tail + MLZ end -link ppg2 head - GLY tail + M3L end -link ppg2 head - GLY tail + LEU end -link ppg2 head - GLY tail + MET end -link ppg2 head - GLY tail + MSE end -link ppg2 head - GLY tail + ASN end -link ppg2 head - GLY tail + PRO end -link ppg2 head - GLY tail + GLN end -link ppg2 head - GLY tail + ARG end -link ppg2 head - GLY tail + SER end -link ppg2 head - GLY tail + SEP end -link ppg2 head - GLY tail + THR end -link ppg2 head - GLY tail + THP end -link ppg2 head - GLY tail + TOP end -link ppg2 head - GLY tail + VAL end -link ppg2 head - GLY tail + TRP end -link ppg2 head - GLY tail + TYR end -link ppg2 head - GLY tail + TYP end -link ppg2 head - GLY tail + PTR end -link ppg2 head - GLY tail + TYS end -link ppg2 head - GLY tail + HYP end -link ppg2 head - GLY tail + DDZ end -link ppg2 head - GLY tail + PNS end -link ppg2 head - GLY tail + QSR end -link pctn head - GLY tail + CTN end -link pept head - GLY tail + NME end +link pept head - GLY tail + ALA end +link pept head - GLY tail + CYS end +link pept head - GLY tail + CYM end +link pept head - GLY tail + CYF end +link pept head - GLY tail + CSP end +link pept head - GLY tail + ASP end +link pept head - GLY tail + ASH end +link pept head - GLY tail + GLU end +link pept head - GLY tail + GLH end +link pept head - GLY tail + PHE end +link pept head - GLY tail + HIS end +link pept head - GLY tail + NEP end +link pept head - GLY tail + ILE end +link pept head - GLY tail + LYS end +link pept head - GLY tail + ALY end +link pept head - GLY tail + MLY end +link pept head - GLY tail + MLZ end +link pept head - GLY tail + M3L end +link pept head - GLY tail + LEU end +link pept head - GLY tail + MET end +link pept head - GLY tail + MSE end +link pept head - GLY tail + ASN end +link pept head - GLY tail + PRO end +link pept head - GLY tail + GLN end +link pept head - GLY tail + ARG end +link pept head - GLY tail + SER end +link pept head - GLY tail + SEP end +link pept head - GLY tail + THR end +link pept head - GLY tail + THP end +link pept head - GLY tail + TOP end +link pept head - GLY tail + VAL end +link pept head - GLY tail + TRP end +link pept head - GLY tail + TYR end +link pept head - GLY tail + TYP end +link pept head - GLY tail + TYS end +link pept head - GLY tail + HYP end +link pept head - GLY tail + CTN end { special link to PRO and HYP} -link pepp head - ACE tail + PRO end -link pepp head - ALA tail + PRO end -link pepp head - CYS tail + PRO end -link pepp head - CFE tail + PRO end -link pepp head - CYM tail + PRO end -link pepp head - CYF tail + PRO end -link pepp head - CYC tail + PRO end -link pepp head - CSP tail + PRO end -link pepp head - ASP tail + PRO end -link pepp head - ASH tail + PRO end -link pepp head - GLU tail + PRO end -link pepp head - GLH tail + PRO end -link pepp head - PHE tail + PRO end -link pepp head - HIS tail + PRO end -link pepp head - NEP tail + PRO end -link pepp head - ILE tail + PRO end -link pepp head - LYS tail + PRO end -link pepp head - ALY tail + PRO end -link pepp head - HLY tail + PRO end -link pepp head - MLY tail + PRO end -link pepp head - MLZ tail + PRO end -link pepp head - M3L tail + PRO end -link pepp head - LEU tail + PRO end -link pepp head - MET tail + PRO end -link pepp head - MSE tail + PRO end -link pepp head - ASN tail + PRO end -link pepp head - PRO tail + PRO end -link pepp head - GLN tail + PRO end -link pepp head - ARG tail + PRO end -link pepp head - SER tail + PRO end -link pepp head - SEP tail + PRO end -link pepp head - THR tail + PRO end -link pepp head - THP tail + PRO end -link pepp head - TOP tail + PRO end -link pepp head - VAL tail + PRO end -link pepp head - TRP tail + PRO end -link pepp head - TYR tail + PRO end -link pepp head - TYP tail + PRO end -link pepp head - PTR tail + PRO end -link pepp head - TYS tail + PRO end -link pepp head - HYP tail + PRO end -link pepp head - QSR tail + PRO end +link pept head - ACE tail + PRO end +link pept head - ALA tail + PRO end +link pept head - CYS tail + PRO end +link pept head - CYM tail + PRO end +link pept head - CYF tail + PRO end +link pept head - CSP tail + PRO end +link pept head - ASP tail + PRO end +link pept head - ASH tail + PRO end +link pept head - GLU tail + PRO end +link pept head - GLH tail + PRO end +link pept head - PHE tail + PRO end +link pept head - HIS tail + PRO end +link pept head - NEP tail + PRO end +link pept head - ILE tail + PRO end +link pept head - LYS tail + PRO end +link pept head - ALY tail + PRO end +link pept head - MLY tail + PRO end +link pept head - MLZ tail + PRO end +link pept head - M3L tail + PRO end +link pept head - LEU tail + PRO end +link pept head - MET tail + PRO end +link pept head - MSE tail + PRO end +link pept head - ASN tail + PRO end +link pept head - PRO tail + PRO end +link pept head - GLN tail + PRO end +link pept head - ARG tail + PRO end +link pept head - SER tail + PRO end +link pept head - SEP tail + PRO end +link pept head - THR tail + PRO end +link pept head - THP tail + PRO end +link pept head - TOP tail + PRO end +link pept head - VAL tail + PRO end +link pept head - TRP tail + PRO end +link pept head - TYR tail + PRO end +link pept head - TYP tail + PRO end +link pept head - TYS tail + PRO end +link pept head - HYP tail + PRO end { special link to PRO and HYP} -link pepp head - ACE tail + HYP end -link pepp head - ALA tail + HYP end -link pepp head - CYS tail + HYP end -link pepp head - CFE tail + HYP end -link pepp head - CYM tail + HYP end -link pepp head - CYF tail + HYP end -link pepp head - CYC tail + HYP end -link pepp head - CSP tail + HYP end -link pepp head - ASP tail + HYP end -link pepp head - ASH tail + HYP end -link pepp head - GLU tail + HYP end -link pepp head - GLH tail + HYP end -link pepp head - PHE tail + HYP end -link pepp head - HIS tail + HYP end -link pepp head - NEP tail + HYP end -link pepp head - ILE tail + HYP end -link pepp head - LYS tail + HYP end -link pepp head - ALY tail + HYP end -link pepp head - HLY tail + HYP end -link pepp head - MLY tail + HYP end -link pepp head - MLZ tail + HYP end -link pepp head - M3L tail + HYP end -link pepp head - LEU tail + HYP end -link pepp head - MET tail + HYP end -link pepp head - MSE tail + HYP end -link pepp head - ASN tail + HYP end -link pepp head - PRO tail + HYP end -link pepp head - GLN tail + HYP end -link pepp head - ARG tail + HYP end -link pepp head - SER tail + HYP end -link pepp head - SEP tail + HYP end -link pepp head - THR tail + HYP end -link pepp head - THP tail + HYP end -link pepp head - TOP tail + HYP end -link pepp head - VAL tail + HYP end -link pepp head - TRP tail + HYP end -link pepp head - TYR tail + HYP end -link pepp head - TYP tail + HYP end -link pepp head - PTR tail + HYP end -link pepp head - TYS tail + HYP end -link pepp head - HYP tail + HYP end -link pepp head - DDZ tail + HYP end -link pepp head - PNS tail + HYP end -link pepp head - QSR tail + HYP end +link pept head - ACE tail + HYP end +link pept head - ALA tail + HYP end +link pept head - CYS tail + HYP end +link pept head - CYM tail + HYP end +link pept head - CYF tail + HYP end +link pept head - CSP tail + HYP end +link pept head - ASP tail + HYP end +link pept head - ASH tail + HYP end +link pept head - GLU tail + HYP end +link pept head - GLH tail + HYP end +link pept head - PHE tail + HYP end +link pept head - HIS tail + HYP end +link pept head - NEP tail + HYP end +link pept head - ILE tail + HYP end +link pept head - LYS tail + HYP end +link pept head - ALY tail + HYP end +link pept head - MLY tail + HYP end +link pept head - MLZ tail + HYP end +link pept head - M3L tail + HYP end +link pept head - LEU tail + HYP end +link pept head - MET tail + HYP end +link pept head - MSE tail + HYP end +link pept head - ASN tail + HYP end +link pept head - PRO tail + HYP end +link pept head - GLN tail + HYP end +link pept head - ARG tail + HYP end +link pept head - SER tail + HYP end +link pept head - SEP tail + HYP end +link pept head - THR tail + HYP end +link pept head - THP tail + HYP end +link pept head - TOP tail + HYP end +link pept head - VAL tail + HYP end +link pept head - TRP tail + HYP end +link pept head - TYR tail + HYP end +link pept head - TYP tail + HYP end +link pept head - TYS tail + HYP end +link pept head - HYP tail + HYP end { peptide linkages for ACE } link pept head - ACE tail + ALA end link pept head - ACE tail + CYS end -link pept head - ACE tail + CFE end link pept head - ACE tail + CYM end link pept head - ACE tail + CYF end -link pept head - ACE tail + CYC end link pept head - ACE tail + CSP end link pept head - ACE tail + ASP end link pept head - ACE tail + ASH end @@ -217,7 +184,6 @@ link pept head - ACE tail + NEP end link pept head - ACE tail + ILE end link pept head - ACE tail + LYS end link pept head - ACE tail + ALY end -link pept head - ACE tail + HLY end link pept head - ACE tail + MLY end link pept head - ACE tail + MLZ end link pept head - ACE tail + M3L end @@ -237,22 +203,15 @@ link pept head - ACE tail + VAL end link pept head - ACE tail + TRP end link pept head - ACE tail + TYR end link pept head - ACE tail + TYP end -link pept head - ACE tail + PTR end link pept head - ACE tail + TYS end link pept head - ACE tail + HYP end -link pept head - ACE tail + DDZ end -link pept head - ACE tail + PNS end -link pept head - ACE tail + QSR end -link pctn head - ACE tail + CTN end -link pept head - ACE tail + NME end +link pept head - ACE tail + CTN end { peptide linkages for ALA } link pept head - ALA tail + ALA end link pept head - ALA tail + CYS end -link pept head - ALA tail + CFE end link pept head - ALA tail + CYM end link pept head - ALA tail + CYF end -link pept head - ALA tail + CYC end link pept head - ALA tail + CSP end link pept head - ALA tail + ASP end link pept head - ALA tail + ASH end @@ -264,7 +223,6 @@ link pept head - ALA tail + NEP end link pept head - ALA tail + ILE end link pept head - ALA tail + LYS end link pept head - ALA tail + ALY end -link pept head - ALA tail + HLY end link pept head - ALA tail + MLY end link pept head - ALA tail + MLZ end link pept head - ALA tail + M3L end @@ -284,22 +242,15 @@ link pept head - ALA tail + VAL end link pept head - ALA tail + TRP end link pept head - ALA tail + TYR end link pept head - ALA tail + TYP end -link pept head - ALA tail + PTR end link pept head - ALA tail + TYS end link pept head - ALA tail + HYP end -link pept head - ALA tail + DDZ end -link pept head - ALA tail + PNS end -link pept head - ALA tail + QSR end -link pctn head - ALA tail + CTN end -link pept head - ALA tail + NME end +link pept head - ALA tail + CTN end { peptide linkages for CYS } link pept head - CYS tail + ALA end link pept head - CYS tail + CYS end -link pept head - CYS tail + CFE end link pept head - CYS tail + CYM end link pept head - CYS tail + CYF end -link pept head - CYS tail + CYC end link pept head - CYS tail + CSP end link pept head - CYS tail + ASP end link pept head - CYS tail + ASH end @@ -311,7 +262,6 @@ link pept head - CYS tail + NEP end link pept head - CYS tail + ILE end link pept head - CYS tail + LYS end link pept head - CYS tail + ALY end -link pept head - CYS tail + HLY end link pept head - CYS tail + MLY end link pept head - CYS tail + MLZ end link pept head - CYS tail + M3L end @@ -331,69 +281,15 @@ link pept head - CYS tail + VAL end link pept head - CYS tail + TRP end link pept head - CYS tail + TYR end link pept head - CYS tail + TYP end -link pept head - CYS tail + PTR end link pept head - CYS tail + TYS end link pept head - CYS tail + HYP end -link pept head - CYS tail + DDZ end -link pept head - CYS tail + PNS end -link pept head - CYS tail + QSR end -link pctn head - CYS tail + CTN end -link pept head - CYS tail + NME end - -{ peptide linkages for CFE } -link pept head - CFE tail + ALA end -link pept head - CFE tail + CYS end -link pept head - CFE tail + CFE end -link pept head - CFE tail + CYM end -link pept head - CFE tail + CYF end -link pept head - CFE tail + CYC end -link pept head - CFE tail + CSP end -link pept head - CFE tail + ASP end -link pept head - CFE tail + ASH end -link pept head - CFE tail + GLU end -link pept head - CFE tail + GLH end -link pept head - CFE tail + PHE end -link pept head - CFE tail + HIS end -link pept head - CFE tail + NEP end -link pept head - CFE tail + ILE end -link pept head - CFE tail + LYS end -link pept head - CFE tail + ALY end -link pept head - CFE tail + HLY end -link pept head - CFE tail + MLY end -link pept head - CFE tail + MLZ end -link pept head - CFE tail + M3L end -link pept head - CFE tail + LEU end -link pept head - CFE tail + MET end -link pept head - CFE tail + MSE end -link pept head - CFE tail + ASN end -link pept head - CFE tail + PRO end -link pept head - CFE tail + GLN end -link pept head - CFE tail + ARG end -link pept head - CFE tail + SER end -link pept head - CFE tail + SEP end -link pept head - CFE tail + THR end -link pept head - CFE tail + THP end -link pept head - CFE tail + TOP end -link pept head - CFE tail + VAL end -link pept head - CFE tail + TRP end -link pept head - CFE tail + TYR end -link pept head - CFE tail + TYP end -link pept head - CFE tail + PTR end -link pept head - CFE tail + TYS end -link pept head - CFE tail + HYP end -link pept head - CFE tail + DDZ end -link pept head - CFE tail + PNS end -link pept head - CFE tail + QSR end -link pctn head - CFE tail + CTN end -link pept head - CFE tail + NME end +link pept head - CYS tail + CTN end { peptide linkages for CYM } link pept head - CYM tail + ALA end link pept head - CYM tail + CYS end -link pept head - CYM tail + CFE end link pept head - CYM tail + CYM end link pept head - CYM tail + CYF end -link pept head - CYM tail + CYC end link pept head - CYM tail + CSP end link pept head - CYM tail + ASP end link pept head - CYM tail + ASH end @@ -405,7 +301,6 @@ link pept head - CYM tail + NEP end link pept head - CYM tail + ILE end link pept head - CYM tail + LYS end link pept head - CYM tail + ALY end -link pept head - CYM tail + HLY end link pept head - CYM tail + MLY end link pept head - CYM tail + MLZ end link pept head - CYM tail + M3L end @@ -425,20 +320,13 @@ link pept head - CYM tail + VAL end link pept head - CYM tail + TRP end link pept head - CYM tail + TYR end link pept head - CYM tail + TYP end -link pept head - CYM tail + PTR end link pept head - CYM tail + TYS end link pept head - CYM tail + HYP end -link pept head - CYM tail + DDZ end -link pept head - CYM tail + PNS end -link pept head - CYM tail + QSR end -link pctn head - CYM tail + CTN end -link pept head - CYM tail + NME end +link pept head - CYM tail + CTN end { peptide linkages for CYF } link pept head - CYF tail + ALA end link pept head - CYF tail + CYS end -link pept head - CYF tail + CYC end -link pept head - CYF tail + CFE end link pept head - CYF tail + CYM end link pept head - CYF tail + CYF end link pept head - CYF tail + CSP end @@ -452,7 +340,6 @@ link pept head - CYF tail + NEP end link pept head - CYF tail + ILE end link pept head - CYF tail + LYS end link pept head - CYF tail + ALY end -link pept head - CYF tail + HLY end link pept head - CYF tail + MLY end link pept head - CYF tail + MLZ end link pept head - CYF tail + M3L end @@ -472,69 +359,15 @@ link pept head - CYF tail + VAL end link pept head - CYF tail + TRP end link pept head - CYF tail + TYR end link pept head - CYF tail + TYP end -link pept head - CYF tail + PTR end link pept head - CYF tail + TYS end link pept head - CYF tail + HYP end -link pept head - CYF tail + DDZ end -link pept head - CYF tail + PNS end -link pept head - CYF tail + QSR end -link pctn head - CYF tail + CTN end -link pept head - CYF tail + NME end - -{ peptide linkages for CYC } -link pept head - CYC tail + ALA end -link pept head - CYC tail + CYS end -link pept head - CYC tail + CYC end -link pept head - CYC tail + CFE end -link pept head - CYC tail + CYM end -link pept head - CYC tail + CYF end -link pept head - CYC tail + CSP end -link pept head - CYC tail + ASP end -link pept head - CYC tail + ASH end -link pept head - CYC tail + GLU end -link pept head - CYC tail + GLH end -link pept head - CYC tail + PHE end -link pept head - CYC tail + HIS end -link pept head - CYC tail + NEP end -link pept head - CYC tail + ILE end -link pept head - CYC tail + LYS end -link pept head - CYC tail + ALY end -link pept head - CYC tail + HLY end -link pept head - CYC tail + MLY end -link pept head - CYC tail + MLZ end -link pept head - CYC tail + M3L end -link pept head - CYC tail + LEU end -link pept head - CYC tail + MET end -link pept head - CYC tail + MSE end -link pept head - CYC tail + ASN end -link pept head - CYC tail + PRO end -link pept head - CYC tail + GLN end -link pept head - CYC tail + ARG end -link pept head - CYC tail + SER end -link pept head - CYC tail + SEP end -link pept head - CYC tail + THR end -link pept head - CYC tail + THP end -link pept head - CYC tail + TOP end -link pept head - CYC tail + VAL end -link pept head - CYC tail + TRP end -link pept head - CYC tail + TYR end -link pept head - CYC tail + TYP end -link pept head - CYC tail + PTR end -link pept head - CYC tail + TYS end -link pept head - CYC tail + HYP end -link pept head - CYC tail + DDZ end -link pept head - CYC tail + PNS end -link pept head - CYC tail + QSR end -link pctn head - CYC tail + CTN end -link pept head - CYC tail + NME end +link pept head - CYF tail + CTN end { peptide linkages for CSP } link pept head - CSP tail + ALA end link pept head - CSP tail + CYS end -link pept head - CSP tail + CFE end link pept head - CSP tail + CYM end link pept head - CSP tail + CYF end -link pept head - CSP tail + CYC end link pept head - CSP tail + CSP end link pept head - CSP tail + ASP end link pept head - CSP tail + ASH end @@ -546,7 +379,6 @@ link pept head - CSP tail + NEP end link pept head - CSP tail + ILE end link pept head - CSP tail + LYS end link pept head - CSP tail + ALY end -link pept head - CSP tail + HLY end link pept head - CSP tail + MLY end link pept head - CSP tail + MLZ end link pept head - CSP tail + M3L end @@ -566,22 +398,15 @@ link pept head - CSP tail + VAL end link pept head - CSP tail + TRP end link pept head - CSP tail + TYR end link pept head - CSP tail + TYP end -link pept head - CSP tail + PTR end link pept head - CSP tail + TYS end link pept head - CSP tail + HYP end -link pept head - CSP tail + DDZ end -link pept head - CSP tail + PNS end -link pept head - CSP tail + QSR end -link pctn head - CSP tail + CTN end -link pept head - CSP tail + NME end +link pept head - CSP tail + CTN end { peptide linkages for ASP } link pept head - ASP tail + ALA end link pept head - ASP tail + CYS end -link pept head - ASP tail + CFE end link pept head - ASP tail + CYM end link pept head - ASP tail + CYF end -link pept head - ASP tail + CYC end link pept head - ASP tail + CSP end link pept head - ASP tail + ASP end link pept head - ASP tail + ASH end @@ -593,7 +418,6 @@ link pept head - ASP tail + NEP end link pept head - ASP tail + ILE end link pept head - ASP tail + LYS end link pept head - ASP tail + ALY end -link pept head - ASP tail + HLY end link pept head - ASP tail + MLY end link pept head - ASP tail + MLZ end link pept head - ASP tail + M3L end @@ -613,22 +437,15 @@ link pept head - ASP tail + VAL end link pept head - ASP tail + TRP end link pept head - ASP tail + TYR end link pept head - ASP tail + TYP end -link pept head - ASP tail + PTR end link pept head - ASP tail + TYS end link pept head - ASP tail + HYP end -link pept head - ASP tail + DDZ end -link pept head - ASP tail + PNS end -link pept head - ASP tail + QSR end -link pctn head - ASP tail + CTN end -link pept head - ASP tail + NME end +link pept head - ASP tail + CTN end { peptide linkages for ASH } link pept head - ASH tail + ALA end link pept head - ASH tail + CYS end -link pept head - ASH tail + CFE end link pept head - ASH tail + CYM end link pept head - ASH tail + CYF end -link pept head - ASH tail + CYC end link pept head - ASH tail + CSP end link pept head - ASH tail + ASP end link pept head - ASH tail + ASH end @@ -640,7 +457,6 @@ link pept head - ASH tail + NEP end link pept head - ASH tail + ILE end link pept head - ASH tail + LYS end link pept head - ASH tail + ALY end -link pept head - ASH tail + HLY end link pept head - ASH tail + MLY end link pept head - ASH tail + MLZ end link pept head - ASH tail + M3L end @@ -660,22 +476,15 @@ link pept head - ASH tail + VAL end link pept head - ASH tail + TRP end link pept head - ASH tail + TYR end link pept head - ASH tail + TYP end -link pept head - ASH tail + PTR end link pept head - ASH tail + TYS end link pept head - ASH tail + HYP end -link pept head - ASH tail + DDZ end -link pept head - ASH tail + PNS end -link pept head - ASH tail + QSR end -link pctn head - ASH tail + CTN end -link pept head - ASH tail + NME end +link pept head - ASH tail + CTN end { peptide linkages for GLU } link pept head - GLU tail + ALA end link pept head - GLU tail + CYS end -link pept head - GLU tail + CFE end link pept head - GLU tail + CYM end link pept head - GLU tail + CYF end -link pept head - GLU tail + CYC end link pept head - GLU tail + CSP end link pept head - GLU tail + ASP end link pept head - GLU tail + ASH end @@ -687,7 +496,6 @@ link pept head - GLU tail + NEP end link pept head - GLU tail + ILE end link pept head - GLU tail + LYS end link pept head - GLU tail + ALY end -link pept head - GLU tail + HLY end link pept head - GLU tail + MLY end link pept head - GLU tail + MLZ end link pept head - GLU tail + M3L end @@ -707,22 +515,15 @@ link pept head - GLU tail + VAL end link pept head - GLU tail + TRP end link pept head - GLU tail + TYR end link pept head - GLU tail + TYP end -link pept head - GLU tail + PTR end link pept head - GLU tail + TYS end link pept head - GLU tail + HYP end -link pept head - GLU tail + DDZ end -link pept head - GLU tail + PNS end -link pept head - GLU tail + QSR end -link pctn head - GLU tail + CTN end -link pept head - GLU tail + NME end +link pept head - GLU tail + CTN end { peptide linkages for GLH } link pept head - GLH tail + ALA end link pept head - GLH tail + CYS end -link pept head - GLH tail + CFE end link pept head - GLH tail + CYM end link pept head - GLH tail + CYF end -link pept head - GLH tail + CYC end link pept head - GLH tail + CSP end link pept head - GLH tail + ASP end link pept head - GLH tail + ASH end @@ -734,7 +535,6 @@ link pept head - GLH tail + NEP end link pept head - GLH tail + ILE end link pept head - GLH tail + LYS end link pept head - GLH tail + ALY end -link pept head - GLH tail + HLY end link pept head - GLH tail + MLY end link pept head - GLH tail + MLZ end link pept head - GLH tail + M3L end @@ -754,22 +554,15 @@ link pept head - GLH tail + VAL end link pept head - GLH tail + TRP end link pept head - GLH tail + TYR end link pept head - GLH tail + TYP end -link pept head - GLH tail + PTR end link pept head - GLH tail + TYS end link pept head - GLH tail + HYP end -link pept head - GLH tail + DDZ end -link pept head - GLH tail + PNS end -link pept head - GLH tail + QSR end -link pctn head - GLH tail + CTN end -link pept head - GLH tail + NME end +link pept head - GLH tail + CTN end { peptide linkages for PHE } link pept head - PHE tail + ALA end link pept head - PHE tail + CYS end -link pept head - PHE tail + CFE end link pept head - PHE tail + CYM end link pept head - PHE tail + CYF end -link pept head - PHE tail + CYC end link pept head - PHE tail + CSP end link pept head - PHE tail + ASP end link pept head - PHE tail + ASH end @@ -781,7 +574,6 @@ link pept head - PHE tail + NEP end link pept head - PHE tail + ILE end link pept head - PHE tail + LYS end link pept head - PHE tail + ALY end -link pept head - PHE tail + HLY end link pept head - PHE tail + MLY end link pept head - PHE tail + MLZ end link pept head - PHE tail + M3L end @@ -801,22 +593,15 @@ link pept head - PHE tail + VAL end link pept head - PHE tail + TRP end link pept head - PHE tail + TYR end link pept head - PHE tail + TYP end -link pept head - PHE tail + PTR end link pept head - PHE tail + TYS end link pept head - PHE tail + HYP end -link pept head - PHE tail + DDZ end -link pept head - PHE tail + PNS end -link pept head - PHE tail + QSR end -link pctn head - PHE tail + CTN end -link pept head - PHE tail + NME end +link pept head - PHE tail + CTN end { peptide linkages for HIS } link pept head - HIS tail + ALA end link pept head - HIS tail + CYS end -link pept head - HIS tail + CFE end link pept head - HIS tail + CYM end link pept head - HIS tail + CYF end -link pept head - HIS tail + CYC end link pept head - HIS tail + CSP end link pept head - HIS tail + ASP end link pept head - HIS tail + ASH end @@ -828,7 +613,6 @@ link pept head - HIS tail + NEP end link pept head - HIS tail + ILE end link pept head - HIS tail + LYS end link pept head - HIS tail + ALY end -link pept head - HIS tail + HLY end link pept head - HIS tail + MLY end link pept head - HIS tail + MLZ end link pept head - HIS tail + M3L end @@ -848,22 +632,15 @@ link pept head - HIS tail + VAL end link pept head - HIS tail + TRP end link pept head - HIS tail + TYR end link pept head - HIS tail + TYP end -link pept head - HIS tail + PTR end link pept head - HIS tail + TYS end link pept head - HIS tail + HYP end -link pept head - HIS tail + DDZ end -link pept head - HIS tail + PNS end -link pept head - HIS tail + QSR end -link pctn head - HIS tail + CTN end -link pept head - HIS tail + NME end +link pept head - HIS tail + CTN end { peptide linkages for NEP } link pept head - NEP tail + ALA end link pept head - NEP tail + CYS end -link pept head - NEP tail + CFE end link pept head - NEP tail + CYM end link pept head - NEP tail + CYF end -link pept head - NEP tail + CYC end link pept head - NEP tail + CSP end link pept head - NEP tail + ASP end link pept head - NEP tail + ASH end @@ -875,7 +652,6 @@ link pept head - NEP tail + NEP end link pept head - NEP tail + ILE end link pept head - NEP tail + LYS end link pept head - NEP tail + ALY end -link pept head - NEP tail + HLY end link pept head - NEP tail + MLY end link pept head - NEP tail + MLZ end link pept head - NEP tail + M3L end @@ -895,22 +671,15 @@ link pept head - NEP tail + VAL end link pept head - NEP tail + TRP end link pept head - NEP tail + TYR end link pept head - NEP tail + TYP end -link pept head - NEP tail + PTR end link pept head - NEP tail + TYS end link pept head - NEP tail + HYP end -link pept head - NEP tail + DDZ end -link pept head - NEP tail + PNS end -link pept head - NEP tail + QSR end -link pctn head - NEP tail + CTN end -link pept head - NEP tail + NME end +link pept head - NEP tail + CTN end { peptide linkages for ILE } link pept head - ILE tail + ALA end link pept head - ILE tail + CYS end -link pept head - ILE tail + CFE end link pept head - ILE tail + CYM end link pept head - ILE tail + CYF end -link pept head - ILE tail + CYC end link pept head - ILE tail + CSP end link pept head - ILE tail + ASP end link pept head - ILE tail + ASH end @@ -922,7 +691,6 @@ link pept head - ILE tail + NEP end link pept head - ILE tail + ILE end link pept head - ILE tail + LYS end link pept head - ILE tail + ALY end -link pept head - ILE tail + HLY end link pept head - ILE tail + MLY end link pept head - ILE tail + MLZ end link pept head - ILE tail + M3L end @@ -942,22 +710,15 @@ link pept head - ILE tail + VAL end link pept head - ILE tail + TRP end link pept head - ILE tail + TYR end link pept head - ILE tail + TYP end -link pept head - ILE tail + PTR end link pept head - ILE tail + TYS end link pept head - ILE tail + HYP end -link pept head - ILE tail + DDZ end -link pept head - ILE tail + PNS end -link pept head - ILE tail + QSR end -link pctn head - ILE tail + CTN end -link pept head - ILE tail + NME end +link pept head - ILE tail + CTN end { peptide linkages for LYS } link pept head - LYS tail + ALA end link pept head - LYS tail + CYS end -link pept head - LYS tail + CFE end link pept head - LYS tail + CYM end link pept head - LYS tail + CYF end -link pept head - LYS tail + CYC end link pept head - LYS tail + CSP end link pept head - LYS tail + ASP end link pept head - LYS tail + ASH end @@ -969,7 +730,6 @@ link pept head - LYS tail + NEP end link pept head - LYS tail + ILE end link pept head - LYS tail + LYS end link pept head - LYS tail + ALY end -link pept head - LYS tail + HLY end link pept head - LYS tail + MLY end link pept head - LYS tail + MLZ end link pept head - LYS tail + M3L end @@ -989,22 +749,15 @@ link pept head - LYS tail + VAL end link pept head - LYS tail + TRP end link pept head - LYS tail + TYR end link pept head - LYS tail + TYP end -link pept head - LYS tail + PTR end link pept head - LYS tail + TYS end link pept head - LYS tail + HYP end -link pept head - LYS tail + DDZ end -link pept head - LYS tail + PNS end -link pept head - LYS tail + QSR end -link pctn head - LYS tail + CTN end -link pept head - LYS tail + NME end +link pept head - LYS tail + CTN end { peptide linkages for ALY } link pept head - ALY tail + ALA end link pept head - ALY tail + CYS end -link pept head - ALY tail + CFE end link pept head - ALY tail + CYM end link pept head - ALY tail + CYF end -link pept head - ALY tail + CYC end link pept head - ALY tail + CSP end link pept head - ALY tail + ASP end link pept head - ALY tail + ASH end @@ -1016,7 +769,6 @@ link pept head - ALY tail + NEP end link pept head - ALY tail + ILE end link pept head - ALY tail + LYS end link pept head - ALY tail + ALY end -link pept head - ALY tail + HLY end link pept head - ALY tail + MLY end link pept head - ALY tail + MLZ end link pept head - ALY tail + M3L end @@ -1036,69 +788,15 @@ link pept head - ALY tail + VAL end link pept head - ALY tail + TRP end link pept head - ALY tail + TYR end link pept head - ALY tail + TYP end -link pept head - ALY tail + PTR end link pept head - ALY tail + TYS end link pept head - ALY tail + HYP end -link pept head - ALY tail + DDZ end -link pept head - ALY tail + PNS end -link pept head - ALY tail + QSR end -link pctn head - ALY tail + CTN end -link pept head - ALY tail + NME end - -{ peptide linkages for HLY } -link pept head - HLY tail + ALA end -link pept head - HLY tail + CYS end -link pept head - HLY tail + CFE end -link pept head - HLY tail + CYM end -link pept head - HLY tail + CYF end -link pept head - HLY tail + CYC end -link pept head - HLY tail + CSP end -link pept head - HLY tail + ASP end -link pept head - HLY tail + ASH end -link pept head - HLY tail + GLU end -link pept head - HLY tail + GLH end -link pept head - HLY tail + PHE end -link pept head - HLY tail + HIS end -link pept head - HLY tail + NEP end -link pept head - HLY tail + ILE end -link pept head - HLY tail + LYS end -link pept head - HLY tail + ALY end -link pept head - HLY tail + HLY end -link pept head - HLY tail + MLY end -link pept head - HLY tail + MLZ end -link pept head - HLY tail + M3L end -link pept head - HLY tail + LEU end -link pept head - HLY tail + MET end -link pept head - HLY tail + MSE end -link pept head - HLY tail + ASN end -link pept head - HLY tail + PRO end -link pept head - HLY tail + GLN end -link pept head - HLY tail + ARG end -link pept head - HLY tail + SER end -link pept head - HLY tail + SEP end -link pept head - HLY tail + THR end -link pept head - HLY tail + THP end -link pept head - HLY tail + TOP end -link pept head - HLY tail + VAL end -link pept head - HLY tail + TRP end -link pept head - HLY tail + TYR end -link pept head - HLY tail + TYP end -link pept head - HLY tail + PTR end -link pept head - HLY tail + TYS end -link pept head - HLY tail + HYP end -link pept head - HLY tail + DDZ end -link pept head - HLY tail + PNS end -link pept head - HLY tail + QSR end -link pctn head - HLY tail + CTN end -link pept head - HLY tail + NME end +link pept head - ALY tail + CTN end { peptide linkages for MLY } link pept head - MLY tail + ALA end link pept head - MLY tail + CYS end -link pept head - MLY tail + CFE end link pept head - MLY tail + CYM end link pept head - MLY tail + CYF end -link pept head - MLY tail + CYC end link pept head - MLY tail + CSP end link pept head - MLY tail + ASP end link pept head - MLY tail + ASH end @@ -1110,7 +808,6 @@ link pept head - MLY tail + NEP end link pept head - MLY tail + ILE end link pept head - MLY tail + LYS end link pept head - MLY tail + ALY end -link pept head - MLY tail + HLY end link pept head - MLY tail + MLY end link pept head - MLY tail + MLZ end link pept head - MLY tail + M3L end @@ -1130,22 +827,15 @@ link pept head - MLY tail + VAL end link pept head - MLY tail + TRP end link pept head - MLY tail + TYR end link pept head - MLY tail + TYP end -link pept head - MLY tail + PTR end link pept head - MLY tail + TYS end link pept head - MLY tail + HYP end -link pept head - MLY tail + DDZ end -link pept head - MLY tail + PNS end -link pept head - MLY tail + QSR end -link pctn head - MLY tail + CTN end -link pept head - MLY tail + NME end +link pept head - MLY tail + CTN end { peptide linkages for MLZ } link pept head - MLZ tail + ALA end link pept head - MLZ tail + CYS end -link pept head - MLZ tail + CFE end link pept head - MLZ tail + CYM end link pept head - MLZ tail + CYF end -link pept head - MLZ tail + CYC end link pept head - MLZ tail + CSP end link pept head - MLZ tail + ASP end link pept head - MLZ tail + ASH end @@ -1157,7 +847,6 @@ link pept head - MLZ tail + NEP end link pept head - MLZ tail + ILE end link pept head - MLZ tail + LYS end link pept head - MLZ tail + ALY end -link pept head - MLZ tail + HLY end link pept head - MLZ tail + MLY end link pept head - MLZ tail + MLZ end link pept head - MLZ tail + M3L end @@ -1177,22 +866,15 @@ link pept head - MLZ tail + VAL end link pept head - MLZ tail + TRP end link pept head - MLZ tail + TYR end link pept head - MLZ tail + TYP end -link pept head - MLZ tail + PTR end link pept head - MLZ tail + TYS end link pept head - MLZ tail + HYP end -link pept head - MLZ tail + DDZ end -link pept head - MLZ tail + PNS end -link pept head - MLZ tail + QSR end -link pctn head - MLZ tail + CTN end -link pept head - MLZ tail + NME end +link pept head - MLZ tail + CTN end { peptide linkages for M3L } link pept head - M3L tail + ALA end link pept head - M3L tail + CYS end -link pept head - M3L tail + CFE end link pept head - M3L tail + CYM end link pept head - M3L tail + CYF end -link pept head - M3L tail + CYC end link pept head - M3L tail + CSP end link pept head - M3L tail + ASP end link pept head - M3L tail + ASH end @@ -1204,7 +886,6 @@ link pept head - M3L tail + NEP end link pept head - M3L tail + ILE end link pept head - M3L tail + LYS end link pept head - M3L tail + ALY end -link pept head - M3L tail + HLY end link pept head - M3L tail + MLY end link pept head - M3L tail + MLZ end link pept head - M3L tail + M3L end @@ -1224,22 +905,15 @@ link pept head - M3L tail + VAL end link pept head - M3L tail + TRP end link pept head - M3L tail + TYR end link pept head - M3L tail + TYP end -link pept head - M3L tail + PTR end link pept head - M3L tail + TYS end link pept head - M3L tail + HYP end -link pept head - M3L tail + DDZ end -link pept head - M3L tail + PNS end -link pept head - M3L tail + QSR end -link pctn head - M3L tail + CTN end -link pept head - M3L tail + NME end +link pept head - M3L tail + CTN end { peptide linkages for LEU } link pept head - LEU tail + ALA end link pept head - LEU tail + CYS end -link pept head - LEU tail + CFE end link pept head - LEU tail + CYM end link pept head - LEU tail + CYF end -link pept head - LEU tail + CYC end link pept head - LEU tail + CSP end link pept head - LEU tail + ASP end link pept head - LEU tail + ASH end @@ -1251,7 +925,6 @@ link pept head - LEU tail + NEP end link pept head - LEU tail + ILE end link pept head - LEU tail + LYS end link pept head - LEU tail + ALY end -link pept head - LEU tail + HLY end link pept head - LEU tail + MLY end link pept head - LEU tail + MLZ end link pept head - LEU tail + M3L end @@ -1271,22 +944,15 @@ link pept head - LEU tail + VAL end link pept head - LEU tail + TRP end link pept head - LEU tail + TYR end link pept head - LEU tail + TYP end -link pept head - LEU tail + PTR end link pept head - LEU tail + TYS end link pept head - LEU tail + HYP end -link pept head - LEU tail + DDZ end -link pept head - LEU tail + PNS end -link pept head - LEU tail + QSR end -link pctn head - LEU tail + CTN end -link pept head - LEU tail + NME end +link pept head - LEU tail + CTN end { peptide linkages for MET } link pept head - MET tail + ALA end link pept head - MET tail + CYS end -link pept head - MET tail + CFE end link pept head - MET tail + CYM end link pept head - MET tail + CYF end -link pept head - MET tail + CYC end link pept head - MET tail + CSP end link pept head - MET tail + ASP end link pept head - MET tail + ASH end @@ -1298,7 +964,6 @@ link pept head - MET tail + NEP end link pept head - MET tail + ILE end link pept head - MET tail + LYS end link pept head - MET tail + ALY end -link pept head - MET tail + HLY end link pept head - MET tail + MLY end link pept head - MET tail + MLZ end link pept head - MET tail + M3L end @@ -1317,22 +982,15 @@ link pept head - MET tail + VAL end link pept head - MET tail + TRP end link pept head - MET tail + TYR end link pept head - MET tail + TYP end -link pept head - MET tail + PTR end link pept head - MET tail + TYS end link pept head - MET tail + HYP end -link pept head - MET tail + DDZ end -link pept head - MET tail + PNS end -link pept head - MET tail + QSR end -link pctn head - MET tail + CTN end -link pept head - MET tail + NME end +link pept head - MET tail + CTN end { peptide linkages for MSE } link pept head - MSE tail + ALA end link pept head - MSE tail + CYS end -link pept head - MSE tail + CFE end link pept head - MSE tail + CYM end link pept head - MSE tail + CYF end -link pept head - MSE tail + CYC end link pept head - MSE tail + CSP end link pept head - MSE tail + ASP end link pept head - MSE tail + ASH end @@ -1344,7 +1002,6 @@ link pept head - MSE tail + NEP end link pept head - MSE tail + ILE end link pept head - MSE tail + LYS end link pept head - MSE tail + ALY end -link pept head - MSE tail + HLY end link pept head - MSE tail + MLY end link pept head - MSE tail + MLZ end link pept head - MSE tail + M3L end @@ -1364,22 +1021,15 @@ link pept head - MSE tail + VAL end link pept head - MSE tail + TRP end link pept head - MSE tail + TYR end link pept head - MSE tail + TYP end -link pept head - MSE tail + PTR end link pept head - MSE tail + TYS end link pept head - MSE tail + HYP end -link pept head - MSE tail + DDZ end -link pept head - MSE tail + PNS end -link pept head - MSE tail + QSR end -link pctn head - MSE tail + CTN end -link pept head - MSE tail + NME end +link pept head - MSE tail + CTN end { peptide linkages for ASN } link pept head - ASN tail + ALA end link pept head - ASN tail + CYS end -link pept head - ASN tail + CFE end link pept head - ASN tail + CYM end link pept head - ASN tail + CYF end -link pept head - ASN tail + CYC end link pept head - ASN tail + CSP end link pept head - ASN tail + ASP end link pept head - ASN tail + ASH end @@ -1391,7 +1041,6 @@ link pept head - ASN tail + NEP end link pept head - ASN tail + ILE end link pept head - ASN tail + LYS end link pept head - ASN tail + ALY end -link pept head - ASN tail + HLY end link pept head - ASN tail + MLY end link pept head - ASN tail + MLZ end link pept head - ASN tail + M3L end @@ -1411,22 +1060,15 @@ link pept head - ASN tail + VAL end link pept head - ASN tail + TRP end link pept head - ASN tail + TYR end link pept head - ASN tail + TYP end -link pept head - ASN tail + PTR end link pept head - ASN tail + TYS end link pept head - ASN tail + HYP end -link pept head - ASN tail + DDZ end -link pept head - ASN tail + PNS end -link pept head - ASN tail + QSR end -link pctn head - ASN tail + CTN end -link pept head - ASN tail + NME end +link pept head - ASN tail + CTN end { peptide linkages for PRO } link pept head - PRO tail + ALA end link pept head - PRO tail + CYS end -link pept head - PRO tail + CFE end link pept head - PRO tail + CYM end link pept head - PRO tail + CYF end -link pept head - PRO tail + CYC end link pept head - PRO tail + CSP end link pept head - PRO tail + ASP end link pept head - PRO tail + ASH end @@ -1438,7 +1080,6 @@ link pept head - PRO tail + NEP end link pept head - PRO tail + ILE end link pept head - PRO tail + LYS end link pept head - PRO tail + ALY end -link pept head - PRO tail + HLY end link pept head - PRO tail + MLY end link pept head - PRO tail + MLZ end link pept head - PRO tail + M3L end @@ -1458,22 +1099,15 @@ link pept head - PRO tail + VAL end link pept head - PRO tail + TRP end link pept head - PRO tail + TYR end link pept head - PRO tail + TYP end -link pept head - PRO tail + PTR end link pept head - PRO tail + TYS end link pept head - PRO tail + HYP end -link pept head - PRO tail + DDZ end -link pept head - PRO tail + PNS end -link pept head - PRO tail + QSR end -link pctn head - PRO tail + CTN end -link pept head - PRO tail + NME end +link pept head - PRO tail + CTN end { peptide linkages for GLN } link pept head - GLN tail + ALA end link pept head - GLN tail + CYS end -link pept head - GLN tail + CFE end link pept head - GLN tail + CYM end link pept head - GLN tail + CYF end -link pept head - GLN tail + CYC end link pept head - GLN tail + CSP end link pept head - GLN tail + ASP end link pept head - GLN tail + ASH end @@ -1485,7 +1119,6 @@ link pept head - GLN tail + NEP end link pept head - GLN tail + ILE end link pept head - GLN tail + LYS end link pept head - GLN tail + ALY end -link pept head - GLN tail + HLY end link pept head - GLN tail + MLY end link pept head - GLN tail + MLZ end link pept head - GLN tail + M3L end @@ -1505,22 +1138,15 @@ link pept head - GLN tail + VAL end link pept head - GLN tail + TRP end link pept head - GLN tail + TYR end link pept head - GLN tail + TYP end -link pept head - GLN tail + PTR end link pept head - GLN tail + TYS end link pept head - GLN tail + HYP end -link pept head - GLN tail + DDZ end -link pept head - GLN tail + PNS end -link pept head - GLN tail + QSR end -link pctn head - GLN tail + CTN end -link pept head - GLN tail + NME end +link pept head - GLN tail + CTN end { peptide linkages for ARG } link pept head - ARG tail + ALA end link pept head - ARG tail + CYS end -link pept head - ARG tail + CFE end link pept head - ARG tail + CYM end link pept head - ARG tail + CYF end -link pept head - ARG tail + CYC end link pept head - ARG tail + CSP end link pept head - ARG tail + ASP end link pept head - ARG tail + ASH end @@ -1532,7 +1158,6 @@ link pept head - ARG tail + NEP end link pept head - ARG tail + ILE end link pept head - ARG tail + LYS end link pept head - ARG tail + ALY end -link pept head - ARG tail + HLY end link pept head - ARG tail + MLY end link pept head - ARG tail + MLZ end link pept head - ARG tail + M3L end @@ -1552,22 +1177,15 @@ link pept head - ARG tail + VAL end link pept head - ARG tail + TRP end link pept head - ARG tail + TYR end link pept head - ARG tail + TYP end -link pept head - ARG tail + PTR end link pept head - ARG tail + TYS end link pept head - ARG tail + HYP end -link pept head - ARG tail + DDZ end -link pept head - ARG tail + PNS end -link pept head - ARG tail + QSR end -link pctn head - ARG tail + CTN end -link pept head - ARG tail + NME end +link pept head - ARG tail + CTN end { peptide linkages for SER } link pept head - SER tail + ALA end link pept head - SER tail + CYS end -link pept head - SER tail + CFE end link pept head - SER tail + CYM end link pept head - SER tail + CYF end -link pept head - SER tail + CYC end link pept head - SER tail + CSP end link pept head - SER tail + ASP end link pept head - SER tail + ASH end @@ -1579,7 +1197,6 @@ link pept head - SER tail + NEP end link pept head - SER tail + ILE end link pept head - SER tail + LYS end link pept head - SER tail + ALY end -link pept head - SER tail + HLY end link pept head - SER tail + MLY end link pept head - SER tail + MLZ end link pept head - SER tail + M3L end @@ -1599,22 +1216,15 @@ link pept head - SER tail + VAL end link pept head - SER tail + TRP end link pept head - SER tail + TYR end link pept head - SER tail + TYP end -link pept head - SER tail + PTR end link pept head - SER tail + TYS end link pept head - SER tail + HYP end -link pept head - SER tail + DDZ end -link pept head - SER tail + PNS end -link pept head - SER tail + QSR end -link pctn head - SER tail + CTN end -link pept head - SER tail + NME end +link pept head - SER tail + CTN end { peptide linkages for SEP } link pept head - SEP tail + ALA end link pept head - SEP tail + CYS end -link pept head - SEP tail + CFE end link pept head - SEP tail + CYM end link pept head - SEP tail + CYF end -link pept head - SEP tail + CYC end link pept head - SEP tail + CSP end link pept head - SEP tail + ASP end link pept head - SEP tail + ASH end @@ -1626,7 +1236,6 @@ link pept head - SEP tail + NEP end link pept head - SEP tail + ILE end link pept head - SEP tail + LYS end link pept head - SEP tail + ALY end -link pept head - SEP tail + HLY end link pept head - SEP tail + MLY end link pept head - SEP tail + MLZ end link pept head - SEP tail + M3L end @@ -1646,22 +1255,15 @@ link pept head - SEP tail + VAL end link pept head - SEP tail + TRP end link pept head - SEP tail + TYR end link pept head - SEP tail + TYP end -link pept head - SEP tail + PTR end link pept head - SEP tail + TYS end link pept head - SEP tail + HYP end -link pept head - SEP tail + DDZ end -link pept head - SEP tail + PNS end -link pept head - SEP tail + QSR end -link pctn head - SEP tail + CTN end -link pept head - SEP tail + NME end +link pept head - SEP tail + CTN end { peptide linkages for THR } link pept head - THR tail + ALA end link pept head - THR tail + CYS end -link pept head - THR tail + CFE end link pept head - THR tail + CYM end link pept head - THR tail + CYF end -link pept head - THR tail + CYC end link pept head - THR tail + CSP end link pept head - THR tail + ASP end link pept head - THR tail + ASH end @@ -1673,7 +1275,6 @@ link pept head - THR tail + NEP end link pept head - THR tail + ILE end link pept head - THR tail + LYS end link pept head - THR tail + ALY end -link pept head - THR tail + HLY end link pept head - THR tail + MLY end link pept head - THR tail + MLZ end link pept head - THR tail + M3L end @@ -1693,22 +1294,15 @@ link pept head - THR tail + VAL end link pept head - THR tail + TRP end link pept head - THR tail + TYR end link pept head - THR tail + TYP end -link pept head - THR tail + PTR end link pept head - THR tail + TYS end link pept head - THR tail + HYP end -link pept head - THR tail + DDZ end -link pept head - THR tail + PNS end -link pept head - THR tail + QSR end -link pctn head - THR tail + CTN end -link pept head - THR tail + NME end +link pept head - THR tail + CTN end { peptide linkages for THP } link pept head - THP tail + ALA end link pept head - THP tail + CYS end -link pept head - THP tail + CFE end link pept head - THP tail + CYM end link pept head - THP tail + CYF end -link pept head - THP tail + CYC end link pept head - THP tail + CSP end link pept head - THP tail + ASP end link pept head - THP tail + ASH end @@ -1720,7 +1314,6 @@ link pept head - THP tail + NEP end link pept head - THP tail + ILE end link pept head - THP tail + LYS end link pept head - THP tail + ALY end -link pept head - THP tail + HLY end link pept head - THP tail + MLY end link pept head - THP tail + MLZ end link pept head - THP tail + M3L end @@ -1740,22 +1333,15 @@ link pept head - THP tail + VAL end link pept head - THP tail + TRP end link pept head - THP tail + TYR end link pept head - THP tail + TYP end -link pept head - THP tail + PTR end link pept head - THP tail + TYS end link pept head - THP tail + HYP end -link pept head - THP tail + DDZ end -link pept head - THP tail + PNS end -link pept head - THP tail + QSR end -link pctn head - THP tail + CTN end -link pept head - THP tail + NME end +link pept head - THP tail + CTN end { peptide linkages for TOP } link pept head - TOP tail + ALA end link pept head - TOP tail + CYS end -link pept head - TOP tail + CFE end link pept head - TOP tail + CYM end link pept head - TOP tail + CYF end -link pept head - TOP tail + CYC end link pept head - TOP tail + CSP end link pept head - TOP tail + ASP end link pept head - TOP tail + ASH end @@ -1767,7 +1353,6 @@ link pept head - TOP tail + NEP end link pept head - TOP tail + ILE end link pept head - TOP tail + LYS end link pept head - TOP tail + ALY end -link pept head - TOP tail + HLY end link pept head - TOP tail + MLY end link pept head - TOP tail + MLZ end link pept head - TOP tail + M3L end @@ -1787,22 +1372,15 @@ link pept head - TOP tail + VAL end link pept head - TOP tail + TRP end link pept head - TOP tail + TYR end link pept head - TOP tail + TYP end -link pept head - TOP tail + PTR end link pept head - TOP tail + TYS end link pept head - TOP tail + HYP end -link pept head - TOP tail + DDZ end -link pept head - TOP tail + PNS end -link pept head - TOP tail + QSR end -link pctn head - TOP tail + CTN end -link pept head - TOP tail + NME end +link pept head - TOP tail + CTN end { peptide linkages for VAL } link pept head - VAL tail + ALA end link pept head - VAL tail + CYS end -link pept head - VAL tail + CFE end link pept head - VAL tail + CYM end link pept head - VAL tail + CYF end -link pept head - VAL tail + CYC end link pept head - VAL tail + CSP end link pept head - VAL tail + ASP end link pept head - VAL tail + ASH end @@ -1814,7 +1392,6 @@ link pept head - VAL tail + NEP end link pept head - VAL tail + ILE end link pept head - VAL tail + LYS end link pept head - VAL tail + ALY end -link pept head - VAL tail + HLY end link pept head - VAL tail + MLY end link pept head - VAL tail + MLZ end link pept head - VAL tail + M3L end @@ -1834,22 +1411,15 @@ link pept head - VAL tail + VAL end link pept head - VAL tail + TRP end link pept head - VAL tail + TYR end link pept head - VAL tail + TYP end -link pept head - VAL tail + PTR end link pept head - VAL tail + TYS end link pept head - VAL tail + HYP end -link pept head - VAL tail + DDZ end -link pept head - VAL tail + PNS end -link pept head - VAL tail + QSR end -link pctn head - VAL tail + CTN end -link pept head - VAL tail + NME end +link pept head - VAL tail + CTN end { peptide linkages for TRP } link pept head - TRP tail + ALA end link pept head - TRP tail + CYS end -link pept head - TRP tail + CFE end link pept head - TRP tail + CYM end link pept head - TRP tail + CYF end -link pept head - TRP tail + CYC end link pept head - TRP tail + CSP end link pept head - TRP tail + ASP end link pept head - TRP tail + ASH end @@ -1861,7 +1431,6 @@ link pept head - TRP tail + NEP end link pept head - TRP tail + ILE end link pept head - TRP tail + LYS end link pept head - TRP tail + ALY end -link pept head - TRP tail + HLY end link pept head - TRP tail + MLY end link pept head - TRP tail + MLZ end link pept head - TRP tail + M3L end @@ -1881,22 +1450,15 @@ link pept head - TRP tail + VAL end link pept head - TRP tail + TRP end link pept head - TRP tail + TYR end link pept head - TRP tail + TYP end -link pept head - TRP tail + PTR end link pept head - TRP tail + TYS end link pept head - TRP tail + HYP end -link pept head - TRP tail + DDZ end -link pept head - TRP tail + PNS end -link pept head - TRP tail + QSR end -link pctn head - TRP tail + CTN end -link pept head - TRP tail + NME end +link pept head - TRP tail + CTN end { peptide linkages for TYR } link pept head - TYR tail + ALA end link pept head - TYR tail + CYS end -link pept head - TYR tail + CFE end link pept head - TYR tail + CYM end link pept head - TYR tail + CYF end -link pept head - TYR tail + CYC end link pept head - TYR tail + CSP end link pept head - TYR tail + ASP end link pept head - TYR tail + ASH end @@ -1908,7 +1470,6 @@ link pept head - TYR tail + NEP end link pept head - TYR tail + ILE end link pept head - TYR tail + LYS end link pept head - TYR tail + ALY end -link pept head - TYR tail + HLY end link pept head - TYR tail + MLY end link pept head - TYR tail + MLZ end link pept head - TYR tail + M3L end @@ -1928,22 +1489,15 @@ link pept head - TYR tail + VAL end link pept head - TYR tail + TRP end link pept head - TYR tail + TYR end link pept head - TYR tail + TYP end -link pept head - TYR tail + PTR end link pept head - TYR tail + TYS end link pept head - TYR tail + HYP end -link pept head - TYR tail + DDZ end -link pept head - TYR tail + PNS end -link pept head - TYR tail + QSR end -link pctn head - TYR tail + CTN end -link pept head - TYR tail + NME end +link pept head - TYR tail + CTN end { peptide linkages for TYP } link pept head - TYP tail + ALA end link pept head - TYP tail + CYS end -link pept head - TYP tail + CFE end link pept head - TYP tail + CYM end link pept head - TYP tail + CYF end -link pept head - TYP tail + CYC end link pept head - TYP tail + CSP end link pept head - TYP tail + ASP end link pept head - TYP tail + ASH end @@ -1955,7 +1509,6 @@ link pept head - TYP tail + NEP end link pept head - TYP tail + ILE end link pept head - TYP tail + LYS end link pept head - TYP tail + ALY end -link pept head - TYP tail + HLY end link pept head - TYP tail + MLY end link pept head - TYP tail + MLZ end link pept head - TYP tail + M3L end @@ -1975,69 +1528,15 @@ link pept head - TYP tail + VAL end link pept head - TYP tail + TRP end link pept head - TYP tail + TYR end link pept head - TYP tail + TYP end -link pept head - TYP tail + PTR end link pept head - TYP tail + TYS end link pept head - TYP tail + HYP end -link pept head - TYP tail + DDZ end -link pept head - TYP tail + PNS end -link pept head - TYP tail + QSR end -link pctn head - TYP tail + CTN end -link pept head - TYP tail + NME end - -{ peptide linkages for PTR - same as TYP } -link pept head - PTR tail + ALA end -link pept head - PTR tail + CYS end -link pept head - PTR tail + CFE end -link pept head - PTR tail + CYM end -link pept head - PTR tail + CYF end -link pept head - PTR tail + CYC end -link pept head - PTR tail + CSP end -link pept head - PTR tail + ASP end -link pept head - PTR tail + ASH end -link pept head - PTR tail + GLU end -link pept head - PTR tail + GLH end -link pept head - PTR tail + PHE end -link pept head - PTR tail + HIS end -link pept head - PTR tail + NEP end -link pept head - PTR tail + ILE end -link pept head - PTR tail + LYS end -link pept head - PTR tail + ALY end -link pept head - PTR tail + HLY end -link pept head - PTR tail + MLY end -link pept head - PTR tail + MLZ end -link pept head - PTR tail + M3L end -link pept head - PTR tail + LEU end -link pept head - PTR tail + MET end -link pept head - PTR tail + MSE end -link pept head - PTR tail + ASN end -link pept head - PTR tail + PRO end -link pept head - PTR tail + GLN end -link pept head - PTR tail + ARG end -link pept head - PTR tail + SER end -link pept head - PTR tail + SEP end -link pept head - PTR tail + THR end -link pept head - PTR tail + THP end -link pept head - PTR tail + TOP end -link pept head - PTR tail + VAL end -link pept head - PTR tail + TRP end -link pept head - PTR tail + TYR end -link pept head - PTR tail + TYP end -link pept head - PTR tail + PTR end -link pept head - PTR tail + TYS end -link pept head - PTR tail + HYP end -link pept head - PTR tail + DDZ end -link pept head - PTR tail + PNS end -link pept head - PTR tail + QSR end -link pctn head - PTR tail + CTN end -link pept head - PTR tail + NME end +link pept head - TYP tail + CTN end { peptide linkages for TYS } link pept head - TYS tail + ALA end link pept head - TYS tail + CYS end -link pept head - TYS tail + CFE end link pept head - TYS tail + CYM end link pept head - TYS tail + CYF end -link pept head - TYS tail + CYC end link pept head - TYS tail + CSP end link pept head - TYS tail + ASP end link pept head - TYS tail + ASH end @@ -2049,7 +1548,6 @@ link pept head - TYS tail + NEP end link pept head - TYS tail + ILE end link pept head - TYS tail + LYS end link pept head - TYS tail + ALY end -link pept head - TYS tail + HLY end link pept head - TYS tail + MLY end link pept head - TYS tail + MLZ end link pept head - TYS tail + M3L end @@ -2069,22 +1567,15 @@ link pept head - TYS tail + VAL end link pept head - TYS tail + TRP end link pept head - TYS tail + TYR end link pept head - TYS tail + TYP end -link pept head - TYS tail + PTR end link pept head - TYS tail + TYS end link pept head - TYS tail + HYP end -link pept head - TYS tail + DDZ end -link pept head - TYS tail + PNS end -link pept head - TYS tail + QSR end -link pctn head - TYS tail + CTN end -link pept head - TYS tail + NME end +link pept head - TYS tail + CTN end { peptide linkages for HYP } link pept head - HYP tail + ALA end link pept head - HYP tail + CYS end -link pept head - HYP tail + CFE end link pept head - HYP tail + CYM end link pept head - HYP tail + CYF end -link pept head - HYP tail + CYC end link pept head - HYP tail + CSP end link pept head - HYP tail + ASP end link pept head - HYP tail + ASH end @@ -2096,7 +1587,6 @@ link pept head - HYP tail + NEP end link pept head - HYP tail + ILE end link pept head - HYP tail + LYS end link pept head - HYP tail + ALY end -link pept head - HYP tail + HLY end link pept head - HYP tail + MLY end link pept head - HYP tail + MLZ end link pept head - HYP tail + M3L end @@ -2116,156 +1606,10 @@ link pept head - HYP tail + VAL end link pept head - HYP tail + TRP end link pept head - HYP tail + TYR end link pept head - HYP tail + TYP end -link pept head - HYP tail + PTR end link pept head - HYP tail + TYS end link pept head - HYP tail + HYP end -link pept head - HYP tail + DDZ end -link pept head - HYP tail + QSR end -link pept head - HYP tail + PNS end - -{ peptide linkages for DDZ } -link pept head - DDZ tail + ALA end -link pept head - DDZ tail + CYS end -link pept head - DDZ tail + CFE end -link pept head - DDZ tail + CYM end -link pept head - DDZ tail + CYF end -link pept head - DDZ tail + CYC end -link pept head - DDZ tail + CSP end -link pept head - DDZ tail + ASP end -link pept head - DDZ tail + ASH end -link pept head - DDZ tail + GLU end -link pept head - DDZ tail + GLH end -link pept head - DDZ tail + PHE end -link pept head - DDZ tail + HIS end -link pept head - DDZ tail + NEP end -link pept head - DDZ tail + ILE end -link pept head - DDZ tail + LYS end -link pept head - DDZ tail + ALY end -link pept head - DDZ tail + HLY end -link pept head - DDZ tail + MLY end -link pept head - DDZ tail + MLZ end -link pept head - DDZ tail + M3L end -link pept head - DDZ tail + LEU end -link pept head - DDZ tail + MET end -link pept head - DDZ tail + MSE end -link pept head - DDZ tail + ASN end -link pept head - DDZ tail + PRO end -link pept head - DDZ tail + GLN end -link pept head - DDZ tail + ARG end -link pept head - DDZ tail + SER end -link pept head - DDZ tail + SEP end -link pept head - DDZ tail + THR end -link pept head - DDZ tail + THP end -link pept head - DDZ tail + TOP end -link pept head - DDZ tail + VAL end -link pept head - DDZ tail + TRP end -link pept head - DDZ tail + TYR end -link pept head - DDZ tail + TYP end -link pept head - DDZ tail + PTR end -link pept head - DDZ tail + TYS end -link pept head - DDZ tail + HYP end -link pept head - DDZ tail + DDZ end -link pept head - DDZ tail + PNS end -link pept head - DDZ tail + QSR end -link pctn head - DDZ tail + CTN end -link pept head - DDZ tail + NME end - - -{ peptide linkages for PNS } -link pept head - PNS tail + ALA end -link pept head - PNS tail + CYS end -link pept head - PNS tail + CFE end -link pept head - PNS tail + CYM end -link pept head - PNS tail + CYF end -link pept head - PNS tail + CYC end -link pept head - PNS tail + CSP end -link pept head - PNS tail + ASP end -link pept head - PNS tail + ASH end -link pept head - PNS tail + GLU end -link pept head - PNS tail + GLH end -link pept head - PNS tail + PHE end -link pept head - PNS tail + HIS end -link pept head - PNS tail + NEP end -link pept head - PNS tail + ILE end -link pept head - PNS tail + LYS end -link pept head - PNS tail + ALY end -link pept head - PNS tail + HLY end -link pept head - PNS tail + MLY end -link pept head - PNS tail + MLZ end -link pept head - PNS tail + M3L end -link pept head - PNS tail + LEU end -link pept head - PNS tail + MET end -link pept head - PNS tail + MSE end -link pept head - PNS tail + ASN end -link pept head - PNS tail + PRO end -link pept head - PNS tail + GLN end -link pept head - PNS tail + ARG end -link pept head - PNS tail + SER end -link pept head - PNS tail + SEP end -link pept head - PNS tail + THR end -link pept head - PNS tail + THP end -link pept head - PNS tail + TOP end -link pept head - PNS tail + VAL end -link pept head - PNS tail + TRP end -link pept head - PNS tail + TYR end -link pept head - PNS tail + TYP end -link pept head - PNS tail + PTR end -link pept head - PNS tail + TYS end -link pept head - PNS tail + HYP end -link pept head - PNS tail + DDZ end -link pept head - PNS tail + PNS end -link pept head - PNS tail + QSR end -link pctn head - PNS tail + CTN end -link pept head - PNS tail + NME end - - { peptide linkages for QSR } -link pept head - QSR tail + ALA end -link pept head - QSR tail + CYS end -link pept head - QSR tail + CFE end -link pept head - QSR tail + CYM end -link pept head - QSR tail + CYF end -link pept head - QSR tail + CYC end -link pept head - QSR tail + CSP end -link pept head - QSR tail + ASP end -link pept head - QSR tail + ASH end -link pept head - QSR tail + GLU end -link pept head - QSR tail + GLH end -link pept head - QSR tail + PHE end -link pept head - QSR tail + HIS end -link pept head - QSR tail + NEP end -link pept head - QSR tail + ILE end -link pept head - QSR tail + LYS end -link pept head - QSR tail + ALY end -link pept head - QSR tail + HLY end -link pept head - QSR tail + MLY end -link pept head - QSR tail + MLZ end -link pept head - QSR tail + M3L end -link pept head - QSR tail + LEU end -link pept head - QSR tail + MET end -link pept head - QSR tail + MSE end -link pept head - QSR tail + ASN end -link pept head - QSR tail + PRO end -link pept head - QSR tail + GLN end -link pept head - QSR tail + ARG end -link pept head - QSR tail + SER end -link pept head - QSR tail + SEP end -link pept head - QSR tail + THR end -link pept head - QSR tail + THP end -link pept head - QSR tail + TOP end -link pept head - QSR tail + VAL end -link pept head - QSR tail + TRP end -link pept head - QSR tail + TYR end -link pept head - QSR tail + TYP end -link pept head - QSR tail + PTR end -link pept head - QSR tail + TYS end -link pept head - QSR tail + HYP end -link pept head - QSR tail + DDZ end -link pept head - QSR tail + PNS end -link pept head - QSR tail + QSR end -link pctn head - QSR tail + CTN end -link pept head - QSR tail + NME end +link pept head - HYP tail + CTN end -first ACET tail + ACE end set message=$old_message echo=$old_echo end diff --git a/src/haddock/cns/toppar/protein-CG-Martini-2-2.param b/src/haddock/cns/toppar/protein-CG-Martini-2-2.param new file mode 100644 index 000000000..5a839ddd9 --- /dev/null +++ b/src/haddock/cns/toppar/protein-CG-Martini-2-2.param @@ -0,0 +1,47164 @@ +! Parameter file based on Martinize.py CG script version 2.2p +! Author: Jorge Roel, OCT-2017 + +set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) +set message=off echo=off end + +!evaluate ($kbon = 500) + +{* backbone bonds *} +! Same Secondary Structure. Self Terms (14) +BOND B0 B0 12.50 3.500 +BOND Bda Bda 12.50 3.500 +BOND F4 F4 12.50 3.500 +BOND F5 F5 12.50 3.500 +BOND H0 H0 12.50 3.100 +BOND H5 H5 12.50 3.100 +BOND Ha Ha 12.50 3.100 +BOND Hd Hd 12.50 3.100 +BOND Hda Hda 12.50 3.100 +BOND HP0 HP0 12.50 3.100 +BOND HP5 HP5 12.50 3.100 +BOND HPa HPa 12.50 3.100 +BOND T0 T0 12.50 3.500 +BOND Tda Tda 12.50 3.500 +! Same Secondary Structure. Cross Terms (26) +BOND Bda B0 12.50 3.500 +BOND F5 F4 12.50 3.500 +BOND H0 H5 12.50 3.100 +BOND H0 Hd 12.50 3.100 +BOND H0 HP0 12.50 3.100 +BOND H0 HPa 12.50 3.100 +BOND H0 HP5 12.50 3.100 +BOND H0 Hda 12.50 3.100 +BOND H5 HP5 12.50 3.100 +BOND H5 HPa 12.50 3.100 +BOND H5 HP0 12.50 3.100 +BOND Ha H0 12.50 3.100 +BOND Ha HPa 12.50 3.100 +BOND Ha HP5 12.50 3.100 +BOND Hda Ha 12.50 3.100 +BOND Ha H5 12.50 3.100 +BOND Hd Ha 12.50 3.100 +BOND Hd HP0 12.50 3.100 +BOND Hd H5 12.50 3.100 +BOND Hd Hda 12.50 3.100 +BOND Hd HP5 12.50 3.100 +BOND Hd HPa 12.50 3.100 +BOND Hda HP0 12.50 3.100 +BOND Hda H5 12.50 3.100 +BOND Hda HPa 12.50 3.100 +BOND Tda T0 12.50 3.500 +! Different Secondary Structure. Helix-like (48) +BOND B0 H0 12.50 3.100 +BOND B0 H5 12.50 3.100 +BOND B0 Hd 12.50 3.100 +BOND B0 Ha 12.50 3.100 +BOND B0 HPa 12.50 3.100 +BOND B0 HP0 12.50 3.100 +BOND B0 HP5 12.50 3.100 +BOND B0 Hda 12.50 3.100 +BOND Bda H0 12.50 3.100 +BOND Bda H5 12.50 3.100 +BOND Bda Hd 12.50 3.100 +BOND Bda Ha 12.50 3.100 +BOND Bda HPa 12.50 3.100 +BOND Bda HP0 12.50 3.100 +BOND Bda HP5 12.50 3.100 +BOND Bda Hda 12.50 3.100 +BOND F4 H0 12.50 3.100 +BOND F4 H5 12.50 3.100 +BOND F4 Hd 12.50 3.100 +BOND F4 Ha 12.50 3.100 +BOND F4 HPa 12.50 3.100 +BOND F4 HP0 12.50 3.100 +BOND F4 HP5 12.50 3.100 +BOND F4 Hda 12.50 3.100 +BOND F5 H0 12.50 3.100 +BOND F5 H5 12.50 3.100 +BOND F5 Hd 12.50 3.100 +BOND F5 Ha 12.50 3.100 +BOND F5 HPa 12.50 3.100 +BOND F5 HP0 12.50 3.100 +BOND F5 HP5 12.50 3.100 +BOND F5 Hda 12.50 3.100 +BOND T0 H0 12.50 3.100 +BOND T0 H5 12.50 3.100 +BOND T0 Hd 12.50 3.100 +BOND T0 Ha 12.50 3.100 +BOND T0 HPa 12.50 3.100 +BOND T0 HP0 12.50 3.100 +BOND T0 HP5 12.50 3.100 +BOND T0 Hda 12.50 3.100 +BOND Tda H0 12.50 3.100 +BOND Tda H5 12.50 3.100 +BOND Tda Hd 12.50 3.100 +BOND Tda Ha 12.50 3.100 +BOND Tda HPa 12.50 3.100 +BOND Tda HP0 12.50 3.100 +BOND Tda HP5 12.50 3.100 +BOND Tda Hda 12.50 3.100 +! Different Secondary Structure. No Helix-like (12) +BOND B0 F4 12.50 3.500 +BOND B0 F5 12.50 3.500 +BOND B0 Tda 12.50 3.500 +BOND B0 T0 12.50 3.500 +BOND Bda F4 12.50 3.500 +BOND Bda F5 12.50 3.500 +BOND Bda Tda 12.50 3.500 +BOND Bda T0 12.50 3.500 +BOND F4 Tda 12.50 3.500 +BOND F4 T0 12.50 3.500 +BOND F5 Tda 12.50 3.500 +BOND F5 T0 12.50 3.500 + +{* BS, backbone sidechain bonds *} +BOND F5 RN0 50.00 3.300 +BOND F5 Nda 50.00 3.200 +BOND F5 DQa 75.00 3.200 +BOND F5 C5 75.00 3.100 +BOND F5 QNda 50.00 4.000 +BOND F5 Qa 50.00 4.000 +BOND F5 HC4 75.00 3.200 +BOND F5 LC1 75.00 3.300 +BOND F5 KC3 50.00 3.300 +BOND F5 MC5 25.00 4.000 +BOND F5 FC5 75.00 3.100 +BOND F5 SN0 75.00 2.500 +BOND F5 TNda 75.00 2.500 +BOND F5 WC4 50.00 3.000 +BOND F5 YC4 50.00 3.200 +BOND F5 AC1 12.50 3.100 +BOND F5 AC2 12.50 2.650 +! +BOND H0 RN0 50.00 3.300 +BOND H0 Nda 50.00 3.200 +BOND H0 DQa 75.00 3.200 +BOND H0 C5 75.00 3.100 +BOND H0 QNda 50.00 4.000 +BOND H0 Qa 50.00 4.000 +BOND H0 HC4 75.00 3.200 +BOND H0 LC1 75.00 3.300 +BOND H0 KC3 50.00 3.300 +BOND H0 MC5 25.00 4.000 +BOND H0 FC5 75.00 3.100 +BOND H0 SN0 75.00 2.500 +BOND H0 TNda 75.00 2.500 +BOND H0 WC4 50.00 3.000 +BOND H0 YC4 50.00 3.200 +BOND H0 AC1 12.50 3.100 +BOND H0 AC2 12.50 2.650 +! +BOND Ha RN0 50.00 3.300 +BOND Ha Nda 50.00 3.200 +BOND Ha DQa 75.00 3.200 +BOND Ha C5 75.00 3.100 +BOND Ha QNda 50.00 4.000 +BOND Ha Qa 50.00 4.000 +BOND Ha HC4 75.00 3.200 +BOND Ha LC1 75.00 3.300 +BOND Ha KC3 50.00 3.300 +BOND Ha MC5 25.00 4.000 +BOND Ha FC5 75.00 3.100 +BOND Ha SN0 75.00 2.500 +BOND Ha TNda 75.00 2.500 +BOND Ha WC4 50.00 3.000 +BOND Ha YC4 50.00 3.200 +BOND Ha AC1 12.50 3.100 +BOND Ha AC2 12.50 2.650 +! +BOND Hd RN0 50.00 3.300 +BOND Hd Nda 50.00 3.200 +BOND Hd DQa 75.00 3.200 +BOND Hd C5 75.00 3.100 +BOND Hd QNda 50.00 4.000 +BOND Hd Qa 50.00 4.000 +BOND Hd HC4 75.00 3.200 +BOND Hd LC1 75.00 3.300 +BOND Hd KC3 50.00 3.300 +BOND Hd MC5 25.00 4.000 +BOND Hd FC5 75.00 3.100 +BOND Hd SN0 75.00 2.500 +BOND Hd TNda 75.00 2.500 +BOND Hd WC4 50.00 3.000 +BOND Hd YC4 50.00 3.200 +BOND Hd AC1 12.50 3.100 +BOND Hd AC2 12.50 2.650 +! +BOND Hda RN0 50.00 3.300 +BOND Hda Nda 50.00 3.200 +BOND Hda DQa 75.00 3.200 +BOND Hda C5 75.00 3.100 +BOND Hda QNda 50.00 4.000 +BOND Hda Qa 50.00 4.000 +BOND Hda HC4 75.00 3.200 +BOND Hda LC1 75.00 3.300 +BOND Hda KC3 50.00 3.300 +BOND Hda MC5 25.00 4.000 +BOND Hda FC5 75.00 3.100 +BOND Hda SN0 75.00 2.500 +BOND Hda TNda 75.00 2.500 +BOND Hda WC4 50.00 3.000 +BOND Hda YC4 50.00 3.200 +BOND Hda AC1 12.50 3.100 +BOND Hda AC2 12.50 2.650 +! +BOND Bda RN0 50.00 3.300 +BOND Bda Nda 50.00 3.200 +BOND Bda DQa 75.00 3.200 +BOND Bda C5 75.00 3.100 +BOND Bda QNda 50.00 4.000 +BOND Bda Qa 50.00 4.000 +BOND Bda HC4 75.00 3.200 +BOND Bda LC1 75.00 3.300 +BOND Bda KC3 50.00 3.300 +BOND Bda MC5 25.00 4.000 +BOND Bda FC5 75.00 3.100 +BOND Bda SN0 75.00 2.500 +BOND Bda TNda 75.00 2.500 +BOND Bda WC4 50.00 3.000 +BOND Bda YC4 50.00 3.200 +BOND Bda AC1 12.50 3.100 +BOND Bda AC2 12.50 2.650 +! +BOND Tda RN0 50.00 3.300 +BOND Tda Nda 50.00 3.200 +BOND Tda DQa 75.00 3.200 +BOND Tda C5 75.00 3.100 +BOND Tda QNda 50.00 4.000 +BOND Tda Qa 50.00 4.000 +BOND Tda HC4 75.00 3.200 +BOND Tda LC1 75.00 3.300 +BOND Tda KC3 50.00 3.300 +BOND Tda MC5 25.00 4.000 +BOND Tda FC5 75.00 3.100 +BOND Tda SN0 75.00 2.500 +BOND Tda TNda 75.00 2.500 +BOND Tda WC4 50.00 3.000 +BOND Tda YC4 50.00 3.200 +BOND Tda AC1 12.50 3.100 +BOND Tda AC2 12.50 2.650 +! Pro specific +BOND F4 PC3 75.00 3.000 +BOND B0 PC3 75.00 3.000 +BOND HP5 PC3 75.00 3.000 +BOND HP0 PC3 75.00 3.000 +BOND HPa PC3 75.00 3.000 +BOND T0 PC3 75.00 3.000 + +{* SS, sidechain bonds *} +BOND QNda SCd 500 1.100 ! fake bond GLN +BOND Nda SCd 500 1.100 ! fake bond ASN +BOND SN0 SCd 500 1.100 ! fake bond SER +BOND TNda SCd 500 1.100 ! fake bond THR +BOND AQd SCd 500 1.100 ! constraints ARG +BOND DQa SCd 500 1.100 ! constraints ASP +BOND Qa SCd 500 1.100 ! constraints GLU +BOND KQd SCd 500 1.100 ! constraints LYS +BOND HC4 SP1 500 2.700 ! constraints +BOND SP1 SP1 500 2.700 ! constraints +BOND FC5 SC5 500 2.700 ! constraints +BOND SC5 SC5 500 2.700 ! constraints +BOND WC4 SC5 500 2.700 ! constraints +BOND WC4 SNd 500 2.700 ! constraints +BOND SC4 SC5 500 2.700 ! constraints +BOND SNd SC5 500 2.700 ! constraints +BOND YC4 SC4 500 2.700 ! constraints +BOND YC4 SP1 500 2.700 ! constraints +BOND SC4 SP1 500 2.700 ! constraints +BOND SCd SCd 500 2.800 ! constraints +BOND RN0 AQd 50.00 3.400 +BOND KC3 KQd 50.00 2.800 + +{* BBB, backbone angles *} +ANGLe F4 F4 F4 5.971 127 +ANGLe F4 F4 F5 5.971 127 +ANGLe F4 F4 H0 5.971 127 +ANGLe F4 F4 H5 5.971 127 +ANGLe F4 F4 Hd 5.971 127 +ANGLe F4 F4 Ha 5.971 127 +ANGLe F4 F4 Hda 5.971 127 +ANGLe F4 F4 Bda 5.971 127 +ANGLe F4 F4 B0 5.971 127 +ANGLe F4 F4 Tda 5.971 127 +ANGLe F4 F4 T0 5.971 127 +ANGLe F4 F4 HP5 5.971 127 +ANGLe F4 F4 HP0 5.971 127 +ANGLe F4 F4 HPa 5.971 127 +ANGLe F4 F5 F4 5.971 127 +ANGLe F4 F5 F5 5.971 127 +ANGLe F4 F5 H0 5.971 127 +ANGLe F4 F5 H5 5.971 127 +ANGLe F4 F5 Hd 5.971 127 +ANGLe F4 F5 Ha 5.971 127 +ANGLe F4 F5 Hda 5.971 127 +ANGLe F4 F5 Bda 5.971 127 +ANGLe F4 F5 B0 5.971 127 +ANGLe F4 F5 Tda 5.971 127 +ANGLe F4 F5 T0 5.971 127 +ANGLe F4 F5 HP5 5.971 127 +ANGLe F4 F5 HP0 5.971 127 +ANGLe F4 F5 HPa 5.971 127 +ANGLe F4 H0 F4 5.971 127 +ANGLe F4 H0 F5 5.971 127 +ANGLe F4 H0 H0 5.971 127 +ANGLe F4 H0 H5 5.971 127 +ANGLe F4 H0 Hd 5.971 127 +ANGLe F4 H0 Ha 5.971 127 +ANGLe F4 H0 Hda 5.971 127 +ANGLe F4 H0 Bda 5.971 127 +ANGLe F4 H0 B0 5.971 127 +ANGLe F4 H0 Tda 5.971 127 +ANGLe F4 H0 T0 5.971 127 +ANGLe F4 H0 HP5 5.971 127 +ANGLe F4 H0 HP0 5.971 127 +ANGLe F4 H0 HPa 5.971 127 +ANGLe F4 H5 F4 5.971 127 +ANGLe F4 H5 F5 5.971 127 +ANGLe F4 H5 H0 5.971 127 +ANGLe F4 H5 H5 5.971 127 +ANGLe F4 H5 Hd 5.971 127 +ANGLe F4 H5 Ha 5.971 127 +ANGLe F4 H5 Hda 5.971 127 +ANGLe F4 H5 Bda 5.971 127 +ANGLe F4 H5 B0 5.971 127 +ANGLe F4 H5 Tda 5.971 127 +ANGLe F4 H5 T0 5.971 127 +ANGLe F4 H5 HP5 5.971 127 +ANGLe F4 H5 HP0 5.971 127 +ANGLe F4 H5 HPa 5.971 127 +ANGLe F4 Hd F4 5.971 127 +ANGLe F4 Hd F5 5.971 127 +ANGLe F4 Hd H0 5.971 127 +ANGLe F4 Hd H5 5.971 127 +ANGLe F4 Hd Hd 5.971 127 +ANGLe F4 Hd Ha 5.971 127 +ANGLe F4 Hd Hda 5.971 127 +ANGLe F4 Hd Bda 5.971 127 +ANGLe F4 Hd B0 5.971 127 +ANGLe F4 Hd Tda 5.971 127 +ANGLe F4 Hd T0 5.971 127 +ANGLe F4 Hd HP5 5.971 127 +ANGLe F4 Hd HP0 5.971 127 +ANGLe F4 Hd HPa 5.971 127 +ANGLe F4 Ha F4 5.971 127 +ANGLe F4 Ha F5 5.971 127 +ANGLe F4 Ha H0 5.971 127 +ANGLe F4 Ha H5 5.971 127 +ANGLe F4 Ha Hd 5.971 127 +ANGLe F4 Ha Ha 5.971 127 +ANGLe F4 Ha Hda 5.971 127 +ANGLe F4 Ha Bda 5.971 127 +ANGLe F4 Ha B0 5.971 127 +ANGLe F4 Ha Tda 5.971 127 +ANGLe F4 Ha T0 5.971 127 +ANGLe F4 Ha HP5 5.971 127 +ANGLe F4 Ha HP0 5.971 127 +ANGLe F4 Ha HPa 5.971 127 +ANGLe F4 Hda F4 5.971 127 +ANGLe F4 Hda F5 5.971 127 +ANGLe F4 Hda H0 5.971 127 +ANGLe F4 Hda H5 5.971 127 +ANGLe F4 Hda Hd 5.971 127 +ANGLe F4 Hda Ha 5.971 127 +ANGLe F4 Hda Hda 5.971 127 +ANGLe F4 Hda Bda 5.971 127 +ANGLe F4 Hda B0 5.971 127 +ANGLe F4 Hda Tda 5.971 127 +ANGLe F4 Hda T0 5.971 127 +ANGLe F4 Hda HP5 5.971 127 +ANGLe F4 Hda HP0 5.971 127 +ANGLe F4 Hda HPa 5.971 127 +ANGLe F4 Bda F4 5.971 127 +ANGLe F4 Bda F5 5.971 127 +ANGLe F4 Bda H0 5.971 127 +ANGLe F4 Bda H5 5.971 127 +ANGLe F4 Bda Hd 5.971 127 +ANGLe F4 Bda Ha 5.971 127 +ANGLe F4 Bda Hda 5.971 127 +ANGLe F4 Bda Bda 5.971 127 +ANGLe F4 Bda B0 5.971 127 +ANGLe F4 Bda Tda 5.971 127 +ANGLe F4 Bda T0 5.971 127 +ANGLe F4 Bda HP5 5.971 127 +ANGLe F4 Bda HP0 5.971 127 +ANGLe F4 Bda HPa 5.971 127 +ANGLe F4 B0 F4 5.971 127 +ANGLe F4 B0 F5 5.971 127 +ANGLe F4 B0 H0 5.971 127 +ANGLe F4 B0 H5 5.971 127 +ANGLe F4 B0 Hd 5.971 127 +ANGLe F4 B0 Ha 5.971 127 +ANGLe F4 B0 Hda 5.971 127 +ANGLe F4 B0 Bda 5.971 127 +ANGLe F4 B0 B0 5.971 127 +ANGLe F4 B0 Tda 5.971 127 +ANGLe F4 B0 T0 5.971 127 +ANGLe F4 B0 HP5 5.971 127 +ANGLe F4 B0 HP0 5.971 127 +ANGLe F4 B0 HPa 5.971 127 +ANGLe F4 Tda F4 5.971 127 +ANGLe F4 Tda F5 5.971 127 +ANGLe F4 Tda H0 5.971 127 +ANGLe F4 Tda H5 5.971 127 +ANGLe F4 Tda Hd 5.971 127 +ANGLe F4 Tda Ha 5.971 127 +ANGLe F4 Tda Hda 5.971 127 +ANGLe F4 Tda Bda 5.971 127 +ANGLe F4 Tda B0 5.971 127 +ANGLe F4 Tda Tda 5.971 127 +ANGLe F4 Tda T0 5.971 127 +ANGLe F4 Tda HP5 5.971 127 +ANGLe F4 Tda HP0 5.971 127 +ANGLe F4 Tda HPa 5.971 127 +ANGLe F4 T0 F4 5.971 127 +ANGLe F4 T0 F5 5.971 127 +ANGLe F4 T0 H0 5.971 127 +ANGLe F4 T0 H5 5.971 127 +ANGLe F4 T0 Hd 5.971 127 +ANGLe F4 T0 Ha 5.971 127 +ANGLe F4 T0 Hda 5.971 127 +ANGLe F4 T0 Bda 5.971 127 +ANGLe F4 T0 B0 5.971 127 +ANGLe F4 T0 Tda 5.971 127 +ANGLe F4 T0 T0 5.971 127 +ANGLe F4 T0 HP5 5.971 127 +ANGLe F4 T0 HP0 5.971 127 +ANGLe F4 T0 HPa 5.971 127 +ANGLe F4 HP5 F4 5.971 127 +ANGLe F4 HP5 F5 5.971 127 +ANGLe F4 HP5 H0 5.971 127 +ANGLe F4 HP5 H5 5.971 127 +ANGLe F4 HP5 Hd 5.971 127 +ANGLe F4 HP5 Ha 5.971 127 +ANGLe F4 HP5 Hda 5.971 127 +ANGLe F4 HP5 Bda 5.971 127 +ANGLe F4 HP5 B0 5.971 127 +ANGLe F4 HP5 Tda 5.971 127 +ANGLe F4 HP5 T0 5.971 127 +ANGLe F4 HP5 HP5 5.971 127 +ANGLe F4 HP5 HP0 5.971 127 +ANGLe F4 HP5 HPa 5.971 127 +ANGLe F4 HP0 F4 5.971 127 +ANGLe F4 HP0 F5 5.971 127 +ANGLe F4 HP0 H0 5.971 127 +ANGLe F4 HP0 H5 5.971 127 +ANGLe F4 HP0 Hd 5.971 127 +ANGLe F4 HP0 Ha 5.971 127 +ANGLe F4 HP0 Hda 5.971 127 +ANGLe F4 HP0 Bda 5.971 127 +ANGLe F4 HP0 B0 5.971 127 +ANGLe F4 HP0 Tda 5.971 127 +ANGLe F4 HP0 T0 5.971 127 +ANGLe F4 HP0 HP5 5.971 127 +ANGLe F4 HP0 HP0 5.971 127 +ANGLe F4 HP0 HPa 5.971 127 +ANGLe F4 HPa F4 5.971 127 +ANGLe F4 HPa F5 5.971 127 +ANGLe F4 HPa H0 5.971 127 +ANGLe F4 HPa H5 5.971 127 +ANGLe F4 HPa Hd 5.971 127 +ANGLe F4 HPa Ha 5.971 127 +ANGLe F4 HPa Hda 5.971 127 +ANGLe F4 HPa Bda 5.971 127 +ANGLe F4 HPa B0 5.971 127 +ANGLe F4 HPa Tda 5.971 127 +ANGLe F4 HPa T0 5.971 127 +ANGLe F4 HPa HP5 5.971 127 +ANGLe F4 HPa HP0 5.971 127 +ANGLe F4 HPa HPa 5.971 127 +ANGLe F5 F4 F4 5.971 127 +ANGLe F5 F4 F5 5.971 127 +ANGLe F5 F4 H0 5.971 127 +ANGLe F5 F4 H5 5.971 127 +ANGLe F5 F4 Hd 5.971 127 +ANGLe F5 F4 Ha 5.971 127 +ANGLe F5 F4 Hda 5.971 127 +ANGLe F5 F4 Bda 5.971 127 +ANGLe F5 F4 B0 5.971 127 +ANGLe F5 F4 Tda 5.971 127 +ANGLe F5 F4 T0 5.971 127 +ANGLe F5 F4 HP5 5.971 127 +ANGLe F5 F4 HP0 5.971 127 +ANGLe F5 F4 HPa 5.971 127 +ANGLe F5 F5 F4 5.971 127 +ANGLe F5 F5 F5 5.971 127 +ANGLe F5 F5 H0 5.971 127 +ANGLe F5 F5 H5 5.971 127 +ANGLe F5 F5 Hd 5.971 127 +ANGLe F5 F5 Ha 5.971 127 +ANGLe F5 F5 Hda 5.971 127 +ANGLe F5 F5 Bda 5.971 127 +ANGLe F5 F5 B0 5.971 127 +ANGLe F5 F5 Tda 5.971 127 +ANGLe F5 F5 T0 5.971 127 +ANGLe F5 F5 HP5 5.971 127 +ANGLe F5 F5 HP0 5.971 127 +ANGLe F5 F5 HPa 5.971 127 +ANGLe F5 H0 F4 5.971 127 +ANGLe F5 H0 F5 5.971 127 +ANGLe F5 H0 H0 5.971 127 +ANGLe F5 H0 H5 5.971 127 +ANGLe F5 H0 Hd 5.971 127 +ANGLe F5 H0 Ha 5.971 127 +ANGLe F5 H0 Hda 5.971 127 +ANGLe F5 H0 Bda 5.971 127 +ANGLe F5 H0 B0 5.971 127 +ANGLe F5 H0 Tda 5.971 127 +ANGLe F5 H0 T0 5.971 127 +ANGLe F5 H0 HP5 5.971 127 +ANGLe F5 H0 HP0 5.971 127 +ANGLe F5 H0 HPa 5.971 127 +ANGLe F5 H5 F4 5.971 127 +ANGLe F5 H5 F5 5.971 127 +ANGLe F5 H5 H0 5.971 127 +ANGLe F5 H5 H5 5.971 127 +ANGLe F5 H5 Hd 5.971 127 +ANGLe F5 H5 Ha 5.971 127 +ANGLe F5 H5 Hda 5.971 127 +ANGLe F5 H5 Bda 5.971 127 +ANGLe F5 H5 B0 5.971 127 +ANGLe F5 H5 Tda 5.971 127 +ANGLe F5 H5 T0 5.971 127 +ANGLe F5 H5 HP5 5.971 127 +ANGLe F5 H5 HP0 5.971 127 +ANGLe F5 H5 HPa 5.971 127 +ANGLe F5 Hd F4 5.971 127 +ANGLe F5 Hd F5 5.971 127 +ANGLe F5 Hd H0 5.971 127 +ANGLe F5 Hd H5 5.971 127 +ANGLe F5 Hd Hd 5.971 127 +ANGLe F5 Hd Ha 5.971 127 +ANGLe F5 Hd Hda 5.971 127 +ANGLe F5 Hd Bda 5.971 127 +ANGLe F5 Hd B0 5.971 127 +ANGLe F5 Hd Tda 5.971 127 +ANGLe F5 Hd T0 5.971 127 +ANGLe F5 Hd HP5 5.971 127 +ANGLe F5 Hd HP0 5.971 127 +ANGLe F5 Hd HPa 5.971 127 +ANGLe F5 Ha F4 5.971 127 +ANGLe F5 Ha F5 5.971 127 +ANGLe F5 Ha H0 5.971 127 +ANGLe F5 Ha H5 5.971 127 +ANGLe F5 Ha Hd 5.971 127 +ANGLe F5 Ha Ha 5.971 127 +ANGLe F5 Ha Hda 5.971 127 +ANGLe F5 Ha Bda 5.971 127 +ANGLe F5 Ha B0 5.971 127 +ANGLe F5 Ha Tda 5.971 127 +ANGLe F5 Ha T0 5.971 127 +ANGLe F5 Ha HP5 5.971 127 +ANGLe F5 Ha HP0 5.971 127 +ANGLe F5 Ha HPa 5.971 127 +ANGLe F5 Hda F4 5.971 127 +ANGLe F5 Hda F5 5.971 127 +ANGLe F5 Hda H0 5.971 127 +ANGLe F5 Hda H5 5.971 127 +ANGLe F5 Hda Hd 5.971 127 +ANGLe F5 Hda Ha 5.971 127 +ANGLe F5 Hda Hda 5.971 127 +ANGLe F5 Hda Bda 5.971 127 +ANGLe F5 Hda B0 5.971 127 +ANGLe F5 Hda Tda 5.971 127 +ANGLe F5 Hda T0 5.971 127 +ANGLe F5 Hda HP5 5.971 127 +ANGLe F5 Hda HP0 5.971 127 +ANGLe F5 Hda HPa 5.971 127 +ANGLe F5 Bda F4 5.971 127 +ANGLe F5 Bda F5 5.971 127 +ANGLe F5 Bda H0 5.971 127 +ANGLe F5 Bda H5 5.971 127 +ANGLe F5 Bda Hd 5.971 127 +ANGLe F5 Bda Ha 5.971 127 +ANGLe F5 Bda Hda 5.971 127 +ANGLe F5 Bda Bda 5.971 127 +ANGLe F5 Bda B0 5.971 127 +ANGLe F5 Bda Tda 5.971 127 +ANGLe F5 Bda T0 5.971 127 +ANGLe F5 Bda HP5 5.971 127 +ANGLe F5 Bda HP0 5.971 127 +ANGLe F5 Bda HPa 5.971 127 +ANGLe F5 B0 F4 5.971 127 +ANGLe F5 B0 F5 5.971 127 +ANGLe F5 B0 H0 5.971 127 +ANGLe F5 B0 H5 5.971 127 +ANGLe F5 B0 Hd 5.971 127 +ANGLe F5 B0 Ha 5.971 127 +ANGLe F5 B0 Hda 5.971 127 +ANGLe F5 B0 Bda 5.971 127 +ANGLe F5 B0 B0 5.971 127 +ANGLe F5 B0 Tda 5.971 127 +ANGLe F5 B0 T0 5.971 127 +ANGLe F5 B0 HP5 5.971 127 +ANGLe F5 B0 HP0 5.971 127 +ANGLe F5 B0 HPa 5.971 127 +ANGLe F5 Tda F4 5.971 127 +ANGLe F5 Tda F5 5.971 127 +ANGLe F5 Tda H0 5.971 127 +ANGLe F5 Tda H5 5.971 127 +ANGLe F5 Tda Hd 5.971 127 +ANGLe F5 Tda Ha 5.971 127 +ANGLe F5 Tda Hda 5.971 127 +ANGLe F5 Tda Bda 5.971 127 +ANGLe F5 Tda B0 5.971 127 +ANGLe F5 Tda Tda 5.971 127 +ANGLe F5 Tda T0 5.971 127 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+ANGLe T0 Tda T0 5.971 100 +ANGLe T0 Tda HP5 5.971 100 +ANGLe T0 Tda HP0 5.971 100 +ANGLe T0 Tda HPa 5.971 100 +ANGLe T0 T0 F4 5.971 100 +ANGLe T0 T0 F5 5.971 100 +ANGLe T0 T0 H0 5.971 100 +ANGLe T0 T0 H5 5.971 100 +ANGLe T0 T0 Hd 5.971 100 +ANGLe T0 T0 Ha 5.971 100 +ANGLe T0 T0 Hda 5.971 100 +ANGLe T0 T0 Bda 5.971 100 +ANGLe T0 T0 B0 5.971 100 +ANGLe T0 T0 Tda 5.971 100 +ANGLe T0 T0 T0 5.971 100 +ANGLe T0 T0 HP5 5.971 100 +ANGLe T0 T0 HP0 5.971 100 +ANGLe T0 T0 HPa 5.971 100 +ANGLe T0 HP5 F4 5.971 100 +ANGLe T0 HP5 F5 5.971 100 +ANGLe T0 HP5 H0 5.971 100 +ANGLe T0 HP5 H5 5.971 100 +ANGLe T0 HP5 Hd 5.971 100 +ANGLe T0 HP5 Ha 5.971 100 +ANGLe T0 HP5 Hda 5.971 100 +ANGLe T0 HP5 Bda 5.971 100 +ANGLe T0 HP5 B0 5.971 100 +ANGLe T0 HP5 Tda 5.971 100 +ANGLe T0 HP5 T0 5.971 100 +ANGLe T0 HP5 HP5 5.971 100 +ANGLe T0 HP5 HP0 5.971 100 +ANGLe T0 HP5 HPa 5.971 100 +ANGLe T0 HP0 F4 5.971 100 +ANGLe T0 HP0 F5 5.971 100 +ANGLe T0 HP0 H0 5.971 100 +ANGLe T0 HP0 H5 5.971 100 +ANGLe T0 HP0 Hd 5.971 100 +ANGLe T0 HP0 Ha 5.971 100 +ANGLe T0 HP0 Hda 5.971 100 +ANGLe T0 HP0 Bda 5.971 100 +ANGLe T0 HP0 B0 5.971 100 +ANGLe T0 HP0 Tda 5.971 100 +ANGLe T0 HP0 T0 5.971 100 +ANGLe T0 HP0 HP5 5.971 100 +ANGLe T0 HP0 HP0 5.971 100 +ANGLe T0 HP0 HPa 5.971 100 +ANGLe T0 HPa F4 5.971 100 +ANGLe T0 HPa F5 5.971 100 +ANGLe T0 HPa H0 5.971 100 +ANGLe T0 HPa H5 5.971 100 +ANGLe T0 HPa Hd 5.971 100 +ANGLe T0 HPa Ha 5.971 100 +ANGLe T0 HPa Hda 5.971 100 +ANGLe T0 HPa Bda 5.971 100 +ANGLe T0 HPa B0 5.971 100 +ANGLe T0 HPa Tda 5.971 100 +ANGLe T0 HPa T0 5.971 100 +ANGLe T0 HPa HP5 5.971 100 +ANGLe T0 HPa HP0 5.971 100 +ANGLe T0 HPa HPa 5.971 100 +ANGLe HP5 F4 F4 23.883 98 +ANGLe HP5 F4 F5 23.883 98 +ANGLe HP5 F4 H0 23.883 98 +ANGLe HP5 F4 H5 23.883 98 +ANGLe HP5 F4 Hd 23.883 98 +ANGLe HP5 F4 Ha 23.883 98 +ANGLe HP5 F4 Hda 23.883 98 +ANGLe HP5 F4 Bda 23.883 98 +ANGLe HP5 F4 B0 23.883 98 +ANGLe HP5 F4 Tda 23.883 98 +ANGLe HP5 F4 T0 23.883 98 +ANGLe HP5 F4 HP5 23.883 98 +ANGLe HP5 F4 HP0 23.883 98 +ANGLe HP5 F4 HPa 23.883 98 +ANGLe HP5 F5 F4 23.883 98 +ANGLe HP5 F5 F5 23.883 98 +ANGLe HP5 F5 H0 23.883 98 +ANGLe HP5 F5 H5 23.883 98 +ANGLe HP5 F5 Hd 23.883 98 +ANGLe HP5 F5 Ha 23.883 98 +ANGLe HP5 F5 Hda 23.883 98 +ANGLe HP5 F5 Bda 23.883 98 +ANGLe HP5 F5 B0 23.883 98 +ANGLe HP5 F5 Tda 23.883 98 +ANGLe HP5 F5 T0 23.883 98 +ANGLe HP5 F5 HP5 23.883 98 +ANGLe HP5 F5 HP0 23.883 98 +ANGLe HP5 F5 HPa 23.883 98 +ANGLe HP5 H0 F4 23.883 98 +ANGLe HP5 H0 F5 23.883 98 +ANGLe HP5 H0 H0 23.883 98 +ANGLe HP5 H0 H5 23.883 98 +ANGLe HP5 H0 Hd 23.883 98 +ANGLe HP5 H0 Ha 23.883 98 +ANGLe HP5 H0 Hda 23.883 98 +ANGLe HP5 H0 Bda 23.883 98 +ANGLe HP5 H0 B0 23.883 98 +ANGLe HP5 H0 Tda 23.883 98 +ANGLe HP5 H0 T0 23.883 98 +ANGLe HP5 H0 HP5 23.883 98 +ANGLe HP5 H0 HP0 23.883 98 +ANGLe HP5 H0 HPa 23.883 98 +ANGLe HP5 H5 F4 23.883 98 +ANGLe HP5 H5 F5 23.883 98 +ANGLe HP5 H5 H0 23.883 98 +ANGLe HP5 H5 H5 23.883 98 +ANGLe HP5 H5 Hd 23.883 98 +ANGLe HP5 H5 Ha 23.883 98 +ANGLe HP5 H5 Hda 23.883 98 +ANGLe HP5 H5 Bda 23.883 98 +ANGLe HP5 H5 B0 23.883 98 +ANGLe HP5 H5 Tda 23.883 98 +ANGLe HP5 H5 T0 23.883 98 +ANGLe HP5 H5 HP5 23.883 98 +ANGLe HP5 H5 HP0 23.883 98 +ANGLe HP5 H5 HPa 23.883 98 +ANGLe HP5 Hd F4 23.883 98 +ANGLe HP5 Hd F5 23.883 98 +ANGLe HP5 Hd H0 23.883 98 +ANGLe HP5 Hd H5 23.883 98 +ANGLe HP5 Hd Hd 23.883 98 +ANGLe HP5 Hd Ha 23.883 98 +ANGLe HP5 Hd Hda 23.883 98 +ANGLe HP5 Hd Bda 23.883 98 +ANGLe HP5 Hd B0 23.883 98 +ANGLe HP5 Hd Tda 23.883 98 +ANGLe HP5 Hd T0 23.883 98 +ANGLe HP5 Hd HP5 23.883 98 +ANGLe HP5 Hd HP0 23.883 98 +ANGLe HP5 Hd HPa 23.883 98 +ANGLe HP5 Ha F4 23.883 98 +ANGLe HP5 Ha F5 23.883 98 +ANGLe HP5 Ha H0 23.883 98 +ANGLe HP5 Ha H5 23.883 98 +ANGLe HP5 Ha Hd 23.883 98 +ANGLe HP5 Ha Ha 23.883 98 +ANGLe HP5 Ha Hda 23.883 98 +ANGLe HP5 Ha Bda 23.883 98 +ANGLe HP5 Ha B0 23.883 98 +ANGLe HP5 Ha Tda 23.883 98 +ANGLe HP5 Ha T0 23.883 98 +ANGLe HP5 Ha HP5 23.883 98 +ANGLe HP5 Ha HP0 23.883 98 +ANGLe HP5 Ha HPa 23.883 98 +ANGLe HP5 Hda F4 23.883 98 +ANGLe HP5 Hda F5 23.883 98 +ANGLe HP5 Hda H0 23.883 98 +ANGLe HP5 Hda H5 23.883 98 +ANGLe HP5 Hda Hd 23.883 98 +ANGLe HP5 Hda Ha 23.883 98 +ANGLe HP5 Hda Hda 23.883 98 +ANGLe HP5 Hda Bda 23.883 98 +ANGLe HP5 Hda B0 23.883 98 +ANGLe HP5 Hda Tda 23.883 98 +ANGLe HP5 Hda T0 23.883 98 +ANGLe HP5 Hda HP5 23.883 98 +ANGLe HP5 Hda HP0 23.883 98 +ANGLe HP5 Hda HPa 23.883 98 +ANGLe HP5 Bda F4 23.883 98 +ANGLe HP5 Bda F5 23.883 98 +ANGLe HP5 Bda H0 23.883 98 +ANGLe HP5 Bda H5 23.883 98 +ANGLe HP5 Bda Hd 23.883 98 +ANGLe HP5 Bda Ha 23.883 98 +ANGLe HP5 Bda Hda 23.883 98 +ANGLe HP5 Bda Bda 23.883 98 +ANGLe HP5 Bda B0 23.883 98 +ANGLe HP5 Bda Tda 23.883 98 +ANGLe HP5 Bda T0 23.883 98 +ANGLe HP5 Bda HP5 23.883 98 +ANGLe HP5 Bda HP0 23.883 98 +ANGLe HP5 Bda HPa 23.883 98 +ANGLe HP5 B0 F4 23.883 98 +ANGLe HP5 B0 F5 23.883 98 +ANGLe HP5 B0 H0 23.883 98 +ANGLe HP5 B0 H5 23.883 98 +ANGLe HP5 B0 Hd 23.883 98 +ANGLe HP5 B0 Ha 23.883 98 +ANGLe HP5 B0 Hda 23.883 98 +ANGLe HP5 B0 Bda 23.883 98 +ANGLe HP5 B0 B0 23.883 98 +ANGLe HP5 B0 Tda 23.883 98 +ANGLe HP5 B0 T0 23.883 98 +ANGLe HP5 B0 HP5 23.883 98 +ANGLe HP5 B0 HP0 23.883 98 +ANGLe HP5 B0 HPa 23.883 98 +ANGLe HP5 Tda F4 23.883 98 +ANGLe HP5 Tda F5 23.883 98 +ANGLe HP5 Tda H0 23.883 98 +ANGLe HP5 Tda H5 23.883 98 +ANGLe HP5 Tda Hd 23.883 98 +ANGLe HP5 Tda Ha 23.883 98 +ANGLe HP5 Tda Hda 23.883 98 +ANGLe HP5 Tda Bda 23.883 98 +ANGLe HP5 Tda B0 23.883 98 +ANGLe HP5 Tda Tda 23.883 98 +ANGLe HP5 Tda T0 23.883 98 +ANGLe HP5 Tda HP5 23.883 98 +ANGLe HP5 Tda HP0 23.883 98 +ANGLe HP5 Tda HPa 23.883 98 +ANGLe HP5 T0 F4 23.883 98 +ANGLe HP5 T0 F5 23.883 98 +ANGLe HP5 T0 H0 23.883 98 +ANGLe HP5 T0 H5 23.883 98 +ANGLe HP5 T0 Hd 23.883 98 +ANGLe HP5 T0 Ha 23.883 98 +ANGLe HP5 T0 Hda 23.883 98 +ANGLe HP5 T0 Bda 23.883 98 +ANGLe HP5 T0 B0 23.883 98 +ANGLe HP5 T0 Tda 23.883 98 +ANGLe HP5 T0 T0 23.883 98 +ANGLe HP5 T0 HP5 23.883 98 +ANGLe HP5 T0 HP0 23.883 98 +ANGLe HP5 T0 HPa 23.883 98 +ANGLe HP5 HP5 F4 23.883 98 +ANGLe HP5 HP5 F5 23.883 98 +ANGLe HP5 HP5 H0 23.883 98 +ANGLe HP5 HP5 H5 23.883 98 +ANGLe HP5 HP5 Hd 23.883 98 +ANGLe HP5 HP5 Ha 23.883 98 +ANGLe HP5 HP5 Hda 23.883 98 +ANGLe HP5 HP5 Bda 23.883 98 +ANGLe HP5 HP5 B0 23.883 98 +ANGLe HP5 HP5 Tda 23.883 98 +ANGLe HP5 HP5 T0 23.883 98 +ANGLe HP5 HP5 HP5 23.883 98 +ANGLe HP5 HP5 HP0 23.883 98 +ANGLe HP5 HP5 HPa 23.883 98 +ANGLe HP5 HP0 F4 23.883 98 +ANGLe HP5 HP0 F5 23.883 98 +ANGLe HP5 HP0 H0 23.883 98 +ANGLe HP5 HP0 H5 23.883 98 +ANGLe HP5 HP0 Hd 23.883 98 +ANGLe HP5 HP0 Ha 23.883 98 +ANGLe HP5 HP0 Hda 23.883 98 +ANGLe HP5 HP0 Bda 23.883 98 +ANGLe HP5 HP0 B0 23.883 98 +ANGLe HP5 HP0 Tda 23.883 98 +ANGLe HP5 HP0 T0 23.883 98 +ANGLe HP5 HP0 HP5 23.883 98 +ANGLe HP5 HP0 HP0 23.883 98 +ANGLe HP5 HP0 HPa 23.883 98 +ANGLe HP5 HPa F4 23.883 98 +ANGLe HP5 HPa F5 23.883 98 +ANGLe HP5 HPa H0 23.883 98 +ANGLe HP5 HPa H5 23.883 98 +ANGLe HP5 HPa Hd 23.883 98 +ANGLe HP5 HPa Ha 23.883 98 +ANGLe HP5 HPa Hda 23.883 98 +ANGLe HP5 HPa Bda 23.883 98 +ANGLe HP5 HPa B0 23.883 98 +ANGLe HP5 HPa Tda 23.883 98 +ANGLe HP5 HPa T0 23.883 98 +ANGLe HP5 HPa HP5 23.883 98 +ANGLe HP5 HPa HP0 23.883 98 +ANGLe HP5 HPa HPa 23.883 98 +ANGLe HP0 F4 F4 23.883 98 +ANGLe HP0 F4 F5 23.883 98 +ANGLe HP0 F4 H0 23.883 98 +ANGLe HP0 F4 H5 23.883 98 +ANGLe HP0 F4 Hd 23.883 98 +ANGLe HP0 F4 Ha 23.883 98 +ANGLe HP0 F4 Hda 23.883 98 +ANGLe HP0 F4 Bda 23.883 98 +ANGLe HP0 F4 B0 23.883 98 +ANGLe HP0 F4 Tda 23.883 98 +ANGLe HP0 F4 T0 23.883 98 +ANGLe HP0 F4 HP5 23.883 98 +ANGLe HP0 F4 HP0 23.883 98 +ANGLe HP0 F4 HPa 23.883 98 +ANGLe HP0 F5 F4 23.883 98 +ANGLe HP0 F5 F5 23.883 98 +ANGLe HP0 F5 H0 23.883 98 +ANGLe HP0 F5 H5 23.883 98 +ANGLe HP0 F5 Hd 23.883 98 +ANGLe HP0 F5 Ha 23.883 98 +ANGLe HP0 F5 Hda 23.883 98 +ANGLe HP0 F5 Bda 23.883 98 +ANGLe HP0 F5 B0 23.883 98 +ANGLe HP0 F5 Tda 23.883 98 +ANGLe HP0 F5 T0 23.883 98 +ANGLe HP0 F5 HP5 23.883 98 +ANGLe HP0 F5 HP0 23.883 98 +ANGLe HP0 F5 HPa 23.883 98 +ANGLe HP0 H0 F4 23.883 98 +ANGLe HP0 H0 F5 23.883 98 +ANGLe HP0 H0 H0 23.883 98 +ANGLe HP0 H0 H5 23.883 98 +ANGLe HP0 H0 Hd 23.883 98 +ANGLe HP0 H0 Ha 23.883 98 +ANGLe HP0 H0 Hda 23.883 98 +ANGLe HP0 H0 Bda 23.883 98 +ANGLe HP0 H0 B0 23.883 98 +ANGLe HP0 H0 Tda 23.883 98 +ANGLe HP0 H0 T0 23.883 98 +ANGLe HP0 H0 HP5 23.883 98 +ANGLe HP0 H0 HP0 23.883 98 +ANGLe HP0 H0 HPa 23.883 98 +ANGLe HP0 H5 F4 23.883 98 +ANGLe HP0 H5 F5 23.883 98 +ANGLe HP0 H5 H0 23.883 98 +ANGLe HP0 H5 H5 23.883 98 +ANGLe HP0 H5 Hd 23.883 98 +ANGLe HP0 H5 Ha 23.883 98 +ANGLe HP0 H5 Hda 23.883 98 +ANGLe HP0 H5 Bda 23.883 98 +ANGLe HP0 H5 B0 23.883 98 +ANGLe HP0 H5 Tda 23.883 98 +ANGLe HP0 H5 T0 23.883 98 +ANGLe HP0 H5 HP5 23.883 98 +ANGLe HP0 H5 HP0 23.883 98 +ANGLe HP0 H5 HPa 23.883 98 +ANGLe HP0 Hd F4 23.883 98 +ANGLe HP0 Hd F5 23.883 98 +ANGLe HP0 Hd H0 23.883 98 +ANGLe HP0 Hd H5 23.883 98 +ANGLe HP0 Hd Hd 23.883 98 +ANGLe HP0 Hd Ha 23.883 98 +ANGLe HP0 Hd Hda 23.883 98 +ANGLe HP0 Hd Bda 23.883 98 +ANGLe HP0 Hd B0 23.883 98 +ANGLe HP0 Hd Tda 23.883 98 +ANGLe HP0 Hd T0 23.883 98 +ANGLe HP0 Hd HP5 23.883 98 +ANGLe HP0 Hd HP0 23.883 98 +ANGLe HP0 Hd HPa 23.883 98 +ANGLe HP0 Ha F4 23.883 98 +ANGLe HP0 Ha F5 23.883 98 +ANGLe HP0 Ha H0 23.883 98 +ANGLe HP0 Ha H5 23.883 98 +ANGLe HP0 Ha Hd 23.883 98 +ANGLe HP0 Ha Ha 23.883 98 +ANGLe HP0 Ha Hda 23.883 98 +ANGLe HP0 Ha Bda 23.883 98 +ANGLe HP0 Ha B0 23.883 98 +ANGLe HP0 Ha Tda 23.883 98 +ANGLe HP0 Ha T0 23.883 98 +ANGLe HP0 Ha HP5 23.883 98 +ANGLe HP0 Ha HP0 23.883 98 +ANGLe HP0 Ha HPa 23.883 98 +ANGLe HP0 Hda F4 23.883 98 +ANGLe HP0 Hda F5 23.883 98 +ANGLe HP0 Hda H0 23.883 98 +ANGLe HP0 Hda H5 23.883 98 +ANGLe HP0 Hda Hd 23.883 98 +ANGLe HP0 Hda Ha 23.883 98 +ANGLe HP0 Hda Hda 23.883 98 +ANGLe HP0 Hda Bda 23.883 98 +ANGLe HP0 Hda B0 23.883 98 +ANGLe HP0 Hda Tda 23.883 98 +ANGLe HP0 Hda T0 23.883 98 +ANGLe HP0 Hda HP5 23.883 98 +ANGLe HP0 Hda HP0 23.883 98 +ANGLe HP0 Hda HPa 23.883 98 +ANGLe HP0 Bda F4 23.883 98 +ANGLe HP0 Bda F5 23.883 98 +ANGLe HP0 Bda H0 23.883 98 +ANGLe HP0 Bda H5 23.883 98 +ANGLe HP0 Bda Hd 23.883 98 +ANGLe HP0 Bda Ha 23.883 98 +ANGLe HP0 Bda Hda 23.883 98 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23.883 98 +ANGLe HP0 T0 F5 23.883 98 +ANGLe HP0 T0 H0 23.883 98 +ANGLe HP0 T0 H5 23.883 98 +ANGLe HP0 T0 Hd 23.883 98 +ANGLe HP0 T0 Ha 23.883 98 +ANGLe HP0 T0 Hda 23.883 98 +ANGLe HP0 T0 Bda 23.883 98 +ANGLe HP0 T0 B0 23.883 98 +ANGLe HP0 T0 Tda 23.883 98 +ANGLe HP0 T0 T0 23.883 98 +ANGLe HP0 T0 HP5 23.883 98 +ANGLe HP0 T0 HP0 23.883 98 +ANGLe HP0 T0 HPa 23.883 98 +ANGLe HP0 HP5 F4 23.883 98 +ANGLe HP0 HP5 F5 23.883 98 +ANGLe HP0 HP5 H0 23.883 98 +ANGLe HP0 HP5 H5 23.883 98 +ANGLe HP0 HP5 Hd 23.883 98 +ANGLe HP0 HP5 Ha 23.883 98 +ANGLe HP0 HP5 Hda 23.883 98 +ANGLe HP0 HP5 Bda 23.883 98 +ANGLe HP0 HP5 B0 23.883 98 +ANGLe HP0 HP5 Tda 23.883 98 +ANGLe HP0 HP5 T0 23.883 98 +ANGLe HP0 HP5 HP5 23.883 98 +ANGLe HP0 HP5 HP0 23.883 98 +ANGLe HP0 HP5 HPa 23.883 98 +ANGLe HP0 HP0 F4 23.883 98 +ANGLe HP0 HP0 F5 23.883 98 +ANGLe HP0 HP0 H0 23.883 98 +ANGLe HP0 HP0 H5 23.883 98 +ANGLe HP0 HP0 Hd 23.883 98 +ANGLe HP0 HP0 Ha 23.883 98 +ANGLe HP0 HP0 Hda 23.883 98 +ANGLe HP0 HP0 Bda 23.883 98 +ANGLe HP0 HP0 B0 23.883 98 +ANGLe HP0 HP0 Tda 23.883 98 +ANGLe HP0 HP0 T0 23.883 98 +ANGLe HP0 HP0 HP5 23.883 98 +ANGLe HP0 HP0 HP0 23.883 98 +ANGLe HP0 HP0 HPa 23.883 98 +ANGLe HP0 HPa F4 23.883 98 +ANGLe HP0 HPa F5 23.883 98 +ANGLe HP0 HPa H0 23.883 98 +ANGLe HP0 HPa H5 23.883 98 +ANGLe HP0 HPa Hd 23.883 98 +ANGLe HP0 HPa Ha 23.883 98 +ANGLe HP0 HPa Hda 23.883 98 +ANGLe HP0 HPa Bda 23.883 98 +ANGLe HP0 HPa B0 23.883 98 +ANGLe HP0 HPa Tda 23.883 98 +ANGLe HP0 HPa T0 23.883 98 +ANGLe HP0 HPa HP5 23.883 98 +ANGLe HP0 HPa HP0 23.883 98 +ANGLe HP0 HPa HPa 23.883 98 +ANGLe HPa F4 F4 23.883 98 +ANGLe HPa F4 F5 23.883 98 +ANGLe HPa F4 H0 23.883 98 +ANGLe HPa F4 H5 23.883 98 +ANGLe HPa F4 Hd 23.883 98 +ANGLe HPa F4 Ha 23.883 98 +ANGLe HPa F4 Hda 23.883 98 +ANGLe HPa F4 Bda 23.883 98 +ANGLe HPa F4 B0 23.883 98 +ANGLe HPa F4 Tda 23.883 98 +ANGLe HPa F4 T0 23.883 98 +ANGLe HPa F4 HP5 23.883 98 +ANGLe HPa F4 HP0 23.883 98 +ANGLe HPa F4 HPa 23.883 98 +ANGLe HPa F5 F4 23.883 98 +ANGLe HPa F5 F5 23.883 98 +ANGLe HPa F5 H0 23.883 98 +ANGLe HPa F5 H5 23.883 98 +ANGLe HPa F5 Hd 23.883 98 +ANGLe HPa F5 Ha 23.883 98 +ANGLe HPa F5 Hda 23.883 98 +ANGLe HPa F5 Bda 23.883 98 +ANGLe HPa F5 B0 23.883 98 +ANGLe HPa F5 Tda 23.883 98 +ANGLe HPa F5 T0 23.883 98 +ANGLe HPa F5 HP5 23.883 98 +ANGLe HPa F5 HP0 23.883 98 +ANGLe HPa F5 HPa 23.883 98 +ANGLe HPa H0 F4 23.883 98 +ANGLe HPa H0 F5 23.883 98 +ANGLe HPa H0 H0 23.883 98 +ANGLe HPa H0 H5 23.883 98 +ANGLe HPa H0 Hd 23.883 98 +ANGLe HPa H0 Ha 23.883 98 +ANGLe HPa H0 Hda 23.883 98 +ANGLe HPa H0 Bda 23.883 98 +ANGLe HPa H0 B0 23.883 98 +ANGLe HPa H0 Tda 23.883 98 +ANGLe HPa H0 T0 23.883 98 +ANGLe HPa H0 HP5 23.883 98 +ANGLe HPa H0 HP0 23.883 98 +ANGLe HPa H0 HPa 23.883 98 +ANGLe HPa H5 F4 23.883 98 +ANGLe HPa H5 F5 23.883 98 +ANGLe HPa H5 H0 23.883 98 +ANGLe HPa H5 H5 23.883 98 +ANGLe HPa H5 Hd 23.883 98 +ANGLe HPa H5 Ha 23.883 98 +ANGLe HPa H5 Hda 23.883 98 +ANGLe HPa H5 Bda 23.883 98 +ANGLe HPa H5 B0 23.883 98 +ANGLe HPa H5 Tda 23.883 98 +ANGLe HPa H5 T0 23.883 98 +ANGLe HPa H5 HP5 23.883 98 +ANGLe HPa H5 HP0 23.883 98 +ANGLe HPa H5 HPa 23.883 98 +ANGLe HPa Hd F4 23.883 98 +ANGLe HPa Hd F5 23.883 98 +ANGLe HPa Hd H0 23.883 98 +ANGLe HPa Hd H5 23.883 98 +ANGLe HPa Hd Hd 23.883 98 +ANGLe HPa Hd Ha 23.883 98 +ANGLe HPa Hd Hda 23.883 98 +ANGLe HPa Hd Bda 23.883 98 +ANGLe HPa Hd B0 23.883 98 +ANGLe HPa Hd Tda 23.883 98 +ANGLe HPa Hd T0 23.883 98 +ANGLe HPa Hd HP5 23.883 98 +ANGLe HPa Hd HP0 23.883 98 +ANGLe HPa Hd HPa 23.883 98 +ANGLe HPa Ha F4 23.883 98 +ANGLe HPa Ha F5 23.883 98 +ANGLe HPa Ha H0 23.883 98 +ANGLe HPa Ha H5 23.883 98 +ANGLe HPa Ha Hd 23.883 98 +ANGLe HPa Ha Ha 23.883 98 +ANGLe HPa Ha Hda 23.883 98 +ANGLe HPa Ha Bda 23.883 98 +ANGLe HPa Ha B0 23.883 98 +ANGLe HPa Ha Tda 23.883 98 +ANGLe HPa Ha T0 23.883 98 +ANGLe HPa Ha HP5 23.883 98 +ANGLe HPa Ha HP0 23.883 98 +ANGLe HPa Ha HPa 23.883 98 +ANGLe HPa Hda F4 23.883 98 +ANGLe HPa Hda F5 23.883 98 +ANGLe HPa Hda H0 23.883 98 +ANGLe HPa Hda H5 23.883 98 +ANGLe HPa Hda Hd 23.883 98 +ANGLe HPa Hda Ha 23.883 98 +ANGLe HPa Hda Hda 23.883 98 +ANGLe HPa Hda Bda 23.883 98 +ANGLe HPa Hda B0 23.883 98 +ANGLe HPa Hda Tda 23.883 98 +ANGLe HPa Hda T0 23.883 98 +ANGLe HPa Hda HP5 23.883 98 +ANGLe HPa Hda HP0 23.883 98 +ANGLe HPa Hda HPa 23.883 98 +ANGLe HPa Bda F4 23.883 98 +ANGLe HPa Bda F5 23.883 98 +ANGLe HPa Bda H0 23.883 98 +ANGLe HPa Bda H5 23.883 98 +ANGLe HPa Bda Hd 23.883 98 +ANGLe HPa Bda Ha 23.883 98 +ANGLe HPa Bda Hda 23.883 98 +ANGLe HPa Bda Bda 23.883 98 +ANGLe HPa Bda B0 23.883 98 +ANGLe HPa Bda Tda 23.883 98 +ANGLe HPa Bda T0 23.883 98 +ANGLe HPa Bda HP5 23.883 98 +ANGLe HPa Bda HP0 23.883 98 +ANGLe HPa Bda HPa 23.883 98 +ANGLe HPa B0 F4 23.883 98 +ANGLe HPa B0 F5 23.883 98 +ANGLe HPa B0 H0 23.883 98 +ANGLe HPa B0 H5 23.883 98 +ANGLe HPa B0 Hd 23.883 98 +ANGLe HPa B0 Ha 23.883 98 +ANGLe HPa B0 Hda 23.883 98 +ANGLe HPa B0 Bda 23.883 98 +ANGLe HPa B0 B0 23.883 98 +ANGLe HPa B0 Tda 23.883 98 +ANGLe HPa B0 T0 23.883 98 +ANGLe HPa B0 HP5 23.883 98 +ANGLe HPa B0 HP0 23.883 98 +ANGLe HPa B0 HPa 23.883 98 +ANGLe HPa Tda F4 23.883 98 +ANGLe HPa Tda F5 23.883 98 +ANGLe HPa Tda H0 23.883 98 +ANGLe HPa Tda H5 23.883 98 +ANGLe HPa Tda Hd 23.883 98 +ANGLe HPa Tda Ha 23.883 98 +ANGLe HPa Tda Hda 23.883 98 +ANGLe HPa Tda Bda 23.883 98 +ANGLe HPa Tda B0 23.883 98 +ANGLe HPa Tda Tda 23.883 98 +ANGLe HPa Tda T0 23.883 98 +ANGLe HPa Tda HP5 23.883 98 +ANGLe HPa Tda HP0 23.883 98 +ANGLe HPa Tda HPa 23.883 98 +ANGLe HPa T0 F4 23.883 98 +ANGLe HPa T0 F5 23.883 98 +ANGLe HPa T0 H0 23.883 98 +ANGLe HPa T0 H5 23.883 98 +ANGLe HPa T0 Hd 23.883 98 +ANGLe HPa T0 Ha 23.883 98 +ANGLe HPa T0 Hda 23.883 98 +ANGLe HPa T0 Bda 23.883 98 +ANGLe HPa T0 B0 23.883 98 +ANGLe HPa T0 Tda 23.883 98 +ANGLe HPa T0 T0 23.883 98 +ANGLe HPa T0 HP5 23.883 98 +ANGLe HPa T0 HP0 23.883 98 +ANGLe HPa T0 HPa 23.883 98 +ANGLe HPa HP5 F4 23.883 98 +ANGLe HPa HP5 F5 23.883 98 +ANGLe HPa HP5 H0 23.883 98 +ANGLe HPa HP5 H5 23.883 98 +ANGLe HPa HP5 Hd 23.883 98 +ANGLe HPa HP5 Ha 23.883 98 +ANGLe HPa HP5 Hda 23.883 98 +ANGLe HPa HP5 Bda 23.883 98 +ANGLe HPa HP5 B0 23.883 98 +ANGLe HPa HP5 Tda 23.883 98 +ANGLe HPa HP5 T0 23.883 98 +ANGLe HPa HP5 HP5 23.883 98 +ANGLe HPa HP5 HP0 23.883 98 +ANGLe HPa HP5 HPa 23.883 98 +ANGLe HPa HP0 F4 23.883 98 +ANGLe HPa HP0 F5 23.883 98 +ANGLe HPa HP0 H0 23.883 98 +ANGLe HPa HP0 H5 23.883 98 +ANGLe HPa HP0 Hd 23.883 98 +ANGLe HPa HP0 Ha 23.883 98 +ANGLe HPa HP0 Hda 23.883 98 +ANGLe HPa HP0 Bda 23.883 98 +ANGLe HPa HP0 B0 23.883 98 +ANGLe HPa HP0 Tda 23.883 98 +ANGLe HPa HP0 T0 23.883 98 +ANGLe HPa HP0 HP5 23.883 98 +ANGLe HPa HP0 HP0 23.883 98 +ANGLe HPa HP0 HPa 23.883 98 +ANGLe HPa HPa F4 23.883 98 +ANGLe HPa HPa F5 23.883 98 +ANGLe HPa HPa H0 23.883 98 +ANGLe HPa HPa H5 23.883 98 +ANGLe HPa HPa Hd 23.883 98 +ANGLe HPa HPa Ha 23.883 98 +ANGLe HPa HPa Hda 23.883 98 +ANGLe HPa HPa Bda 23.883 98 +ANGLe HPa HPa B0 23.883 98 +ANGLe HPa HPa Tda 23.883 98 +ANGLe HPa HPa T0 23.883 98 +ANGLe HPa HPa HP5 23.883 98 +ANGLe HPa HPa HP0 23.883 98 +ANGLe HPa HPa HPa 23.883 98 + +{* BBS angles *} +ANGLe F4 F4 AC1 5.971 100 +ANGLe F4 F5 AC1 5.971 100 +ANGLe F4 H0 AC1 5.971 100 +ANGLe F4 H5 AC1 5.971 100 +ANGLe F4 Hd AC1 5.971 100 +ANGLe F4 Ha AC1 5.971 100 +ANGLe F4 Hda AC1 5.971 100 +ANGLe F4 Bda AC1 5.971 100 +ANGLe F4 B0 AC1 5.971 100 +ANGLe F4 Tda AC1 5.971 100 +ANGLe F4 T0 AC1 5.971 100 +ANGLe F4 HP5 AC1 5.971 100 +ANGLe F4 HP0 AC1 5.971 100 +ANGLe F4 HPa AC1 5.971 100 +ANGLe F5 F4 AC1 5.971 100 +ANGLe F5 F5 AC1 5.971 100 +ANGLe F5 H0 AC1 5.971 100 +ANGLe F5 H5 AC1 5.971 100 +ANGLe F5 Hd AC1 5.971 100 +ANGLe F5 Ha AC1 5.971 100 +ANGLe F5 Hda AC1 5.971 100 +ANGLe F5 Bda AC1 5.971 100 +ANGLe F5 B0 AC1 5.971 100 +ANGLe F5 Tda AC1 5.971 100 +ANGLe F5 T0 AC1 5.971 100 +ANGLe F5 HP5 AC1 5.971 100 +ANGLe F5 HP0 AC1 5.971 100 +ANGLe F5 HPa AC1 5.971 100 +ANGLe H0 F4 AC1 5.971 100 +ANGLe H0 F5 AC1 5.971 100 +ANGLe H0 H0 AC1 5.971 100 +ANGLe H0 H5 AC1 5.971 100 +ANGLe H0 Hd AC1 5.971 100 +ANGLe H0 Ha AC1 5.971 100 +ANGLe H0 Hda AC1 5.971 100 +ANGLe H0 Bda AC1 5.971 100 +ANGLe H0 B0 AC1 5.971 100 +ANGLe H0 Tda AC1 5.971 100 +ANGLe H0 T0 AC1 5.971 100 +ANGLe H0 HP5 AC1 5.971 100 +ANGLe H0 HP0 AC1 5.971 100 +ANGLe H0 HPa AC1 5.971 100 +ANGLe H5 F4 AC1 5.971 100 +ANGLe H5 F5 AC1 5.971 100 +ANGLe H5 H0 AC1 5.971 100 +ANGLe H5 H5 AC1 5.971 100 +ANGLe H5 Hd AC1 5.971 100 +ANGLe H5 Ha AC1 5.971 100 +ANGLe H5 Hda AC1 5.971 100 +ANGLe H5 Bda AC1 5.971 100 +ANGLe H5 B0 AC1 5.971 100 +ANGLe H5 Tda AC1 5.971 100 +ANGLe H5 T0 AC1 5.971 100 +ANGLe H5 HP5 AC1 5.971 100 +ANGLe H5 HP0 AC1 5.971 100 +ANGLe H5 HPa AC1 5.971 100 +ANGLe Hd F4 AC1 5.971 100 +ANGLe Hd F5 AC1 5.971 100 +ANGLe Hd H0 AC1 5.971 100 +ANGLe Hd H5 AC1 5.971 100 +ANGLe Hd Hd AC1 5.971 100 +ANGLe Hd Ha AC1 5.971 100 +ANGLe Hd Hda AC1 5.971 100 +ANGLe Hd Bda AC1 5.971 100 +ANGLe Hd B0 AC1 5.971 100 +ANGLe Hd Tda AC1 5.971 100 +ANGLe Hd T0 AC1 5.971 100 +ANGLe Hd HP5 AC1 5.971 100 +ANGLe Hd HP0 AC1 5.971 100 +ANGLe Hd HPa AC1 5.971 100 +ANGLe Ha F4 AC1 5.971 100 +ANGLe Ha F5 AC1 5.971 100 +ANGLe Ha H0 AC1 5.971 100 +ANGLe Ha H5 AC1 5.971 100 +ANGLe Ha Hd AC1 5.971 100 +ANGLe Ha Ha AC1 5.971 100 +ANGLe Ha Hda AC1 5.971 100 +ANGLe Ha Bda AC1 5.971 100 +ANGLe Ha B0 AC1 5.971 100 +ANGLe Ha Tda AC1 5.971 100 +ANGLe Ha T0 AC1 5.971 100 +ANGLe Ha HP5 AC1 5.971 100 +ANGLe Ha HP0 AC1 5.971 100 +ANGLe Ha HPa AC1 5.971 100 +ANGLe Hda F4 AC1 5.971 100 +ANGLe Hda F5 AC1 5.971 100 +ANGLe Hda H0 AC1 5.971 100 +ANGLe Hda H5 AC1 5.971 100 +ANGLe Hda Hd AC1 5.971 100 +ANGLe Hda Ha AC1 5.971 100 +ANGLe Hda Hda AC1 5.971 100 +ANGLe Hda Bda AC1 5.971 100 +ANGLe Hda B0 AC1 5.971 100 +ANGLe Hda Tda AC1 5.971 100 +ANGLe Hda T0 AC1 5.971 100 +ANGLe Hda HP5 AC1 5.971 100 +ANGLe Hda HP0 AC1 5.971 100 +ANGLe Hda HPa AC1 5.971 100 +ANGLe Bda F4 AC1 5.971 100 +ANGLe Bda F5 AC1 5.971 100 +ANGLe Bda H0 AC1 5.971 100 +ANGLe Bda H5 AC1 5.971 100 +ANGLe Bda Hd AC1 5.971 100 +ANGLe Bda Ha AC1 5.971 100 +ANGLe Bda Hda AC1 5.971 100 +ANGLe Bda Bda AC1 5.971 100 +ANGLe Bda B0 AC1 5.971 100 +ANGLe Bda Tda AC1 5.971 100 +ANGLe Bda T0 AC1 5.971 100 +ANGLe Bda HP5 AC1 5.971 100 +ANGLe Bda HP0 AC1 5.971 100 +ANGLe Bda HPa AC1 5.971 100 +ANGLe B0 F4 AC1 5.971 100 +ANGLe B0 F5 AC1 5.971 100 +ANGLe B0 H0 AC1 5.971 100 +ANGLe B0 H5 AC1 5.971 100 +ANGLe B0 Hd AC1 5.971 100 +ANGLe B0 Ha AC1 5.971 100 +ANGLe B0 Hda AC1 5.971 100 +ANGLe B0 Bda AC1 5.971 100 +ANGLe B0 B0 AC1 5.971 100 +ANGLe B0 Tda AC1 5.971 100 +ANGLe B0 T0 AC1 5.971 100 +ANGLe B0 HP5 AC1 5.971 100 +ANGLe B0 HP0 AC1 5.971 100 +ANGLe B0 HPa AC1 5.971 100 +ANGLe Tda F4 AC1 5.971 100 +ANGLe Tda F5 AC1 5.971 100 +ANGLe Tda H0 AC1 5.971 100 +ANGLe Tda H5 AC1 5.971 100 +ANGLe Tda Hd AC1 5.971 100 +ANGLe Tda Ha AC1 5.971 100 +ANGLe Tda Hda AC1 5.971 100 +ANGLe Tda Bda AC1 5.971 100 +ANGLe Tda B0 AC1 5.971 100 +ANGLe Tda Tda AC1 5.971 100 +ANGLe Tda T0 AC1 5.971 100 +ANGLe Tda HP5 AC1 5.971 100 +ANGLe Tda HP0 AC1 5.971 100 +ANGLe Tda HPa AC1 5.971 100 +ANGLe T0 F4 AC1 5.971 100 +ANGLe T0 F5 AC1 5.971 100 +ANGLe T0 H0 AC1 5.971 100 +ANGLe T0 H5 AC1 5.971 100 +ANGLe T0 Hd AC1 5.971 100 +ANGLe T0 Ha AC1 5.971 100 +ANGLe T0 Hda AC1 5.971 100 +ANGLe T0 Bda AC1 5.971 100 +ANGLe T0 B0 AC1 5.971 100 +ANGLe T0 Tda AC1 5.971 100 +ANGLe T0 T0 AC1 5.971 100 +ANGLe T0 HP5 AC1 5.971 100 +ANGLe T0 HP0 AC1 5.971 100 +ANGLe T0 HPa AC1 5.971 100 +ANGLe HP5 F4 AC1 5.971 100 +ANGLe HP5 F5 AC1 5.971 100 +ANGLe HP5 H0 AC1 5.971 100 +ANGLe HP5 H5 AC1 5.971 100 +ANGLe HP5 Hd AC1 5.971 100 +ANGLe HP5 Ha AC1 5.971 100 +ANGLe HP5 Hda AC1 5.971 100 +ANGLe HP5 Bda AC1 5.971 100 +ANGLe HP5 B0 AC1 5.971 100 +ANGLe HP5 Tda AC1 5.971 100 +ANGLe HP5 T0 AC1 5.971 100 +ANGLe HP5 HP5 AC1 5.971 100 +ANGLe HP5 HP0 AC1 5.971 100 +ANGLe HP5 HPa AC1 5.971 100 +ANGLe HP0 F4 AC1 5.971 100 +ANGLe HP0 F5 AC1 5.971 100 +ANGLe HP0 H0 AC1 5.971 100 +ANGLe HP0 H5 AC1 5.971 100 +ANGLe HP0 Hd AC1 5.971 100 +ANGLe HP0 Ha AC1 5.971 100 +ANGLe HP0 Hda AC1 5.971 100 +ANGLe HP0 Bda AC1 5.971 100 +ANGLe HP0 B0 AC1 5.971 100 +ANGLe HP0 Tda AC1 5.971 100 +ANGLe HP0 T0 AC1 5.971 100 +ANGLe HP0 HP5 AC1 5.971 100 +ANGLe HP0 HP0 AC1 5.971 100 +ANGLe HP0 HPa AC1 5.971 100 +ANGLe HPa F4 AC1 5.971 100 +ANGLe HPa F5 AC1 5.971 100 +ANGLe HPa H0 AC1 5.971 100 +ANGLe HPa H5 AC1 5.971 100 +ANGLe HPa Hd AC1 5.971 100 +ANGLe HPa Ha AC1 5.971 100 +ANGLe HPa Hda AC1 5.971 100 +ANGLe HPa Bda AC1 5.971 100 +ANGLe HPa B0 AC1 5.971 100 +ANGLe HPa Tda AC1 5.971 100 +ANGLe HPa T0 AC1 5.971 100 +ANGLe HPa HP5 AC1 5.971 100 +ANGLe HPa HP0 AC1 5.971 100 +ANGLe HPa HPa AC1 5.971 100 +ANGLe F4 F4 AC2 5.971 100 +ANGLe F4 F5 AC2 5.971 100 +ANGLe F4 H0 AC2 5.971 100 +ANGLe F4 H5 AC2 5.971 100 +ANGLe F4 Hd AC2 5.971 100 +ANGLe F4 Ha AC2 5.971 100 +ANGLe F4 Hda AC2 5.971 100 +ANGLe F4 Bda AC2 5.971 100 +ANGLe F4 B0 AC2 5.971 100 +ANGLe F4 Tda AC2 5.971 100 +ANGLe F4 T0 AC2 5.971 100 +ANGLe F4 HP5 AC2 5.971 100 +ANGLe F4 HP0 AC2 5.971 100 +ANGLe F4 HPa AC2 5.971 100 +ANGLe F5 F4 AC2 5.971 100 +ANGLe F5 F5 AC2 5.971 100 +ANGLe F5 H0 AC2 5.971 100 +ANGLe F5 H5 AC2 5.971 100 +ANGLe F5 Hd AC2 5.971 100 +ANGLe F5 Ha AC2 5.971 100 +ANGLe F5 Hda AC2 5.971 100 +ANGLe F5 Bda AC2 5.971 100 +ANGLe F5 B0 AC2 5.971 100 +ANGLe F5 Tda AC2 5.971 100 +ANGLe F5 T0 AC2 5.971 100 +ANGLe F5 HP5 AC2 5.971 100 +ANGLe F5 HP0 AC2 5.971 100 +ANGLe F5 HPa AC2 5.971 100 +ANGLe H0 F4 AC2 5.971 100 +ANGLe H0 F5 AC2 5.971 100 +ANGLe H0 H0 AC2 5.971 100 +ANGLe H0 H5 AC2 5.971 100 +ANGLe H0 Hd AC2 5.971 100 +ANGLe H0 Ha AC2 5.971 100 +ANGLe H0 Hda AC2 5.971 100 +ANGLe H0 Bda AC2 5.971 100 +ANGLe H0 B0 AC2 5.971 100 +ANGLe H0 Tda AC2 5.971 100 +ANGLe H0 T0 AC2 5.971 100 +ANGLe H0 HP5 AC2 5.971 100 +ANGLe H0 HP0 AC2 5.971 100 +ANGLe H0 HPa AC2 5.971 100 +ANGLe H5 F4 AC2 5.971 100 +ANGLe H5 F5 AC2 5.971 100 +ANGLe H5 H0 AC2 5.971 100 +ANGLe H5 H5 AC2 5.971 100 +ANGLe H5 Hd AC2 5.971 100 +ANGLe H5 Ha AC2 5.971 100 +ANGLe H5 Hda AC2 5.971 100 +ANGLe H5 Bda AC2 5.971 100 +ANGLe H5 B0 AC2 5.971 100 +ANGLe H5 Tda AC2 5.971 100 +ANGLe H5 T0 AC2 5.971 100 +ANGLe H5 HP5 AC2 5.971 100 +ANGLe H5 HP0 AC2 5.971 100 +ANGLe H5 HPa AC2 5.971 100 +ANGLe Hd F4 AC2 5.971 100 +ANGLe Hd F5 AC2 5.971 100 +ANGLe Hd H0 AC2 5.971 100 +ANGLe Hd H5 AC2 5.971 100 +ANGLe Hd Hd AC2 5.971 100 +ANGLe Hd Ha AC2 5.971 100 +ANGLe Hd Hda AC2 5.971 100 +ANGLe Hd Bda AC2 5.971 100 +ANGLe Hd B0 AC2 5.971 100 +ANGLe Hd Tda AC2 5.971 100 +ANGLe Hd T0 AC2 5.971 100 +ANGLe Hd HP5 AC2 5.971 100 +ANGLe Hd HP0 AC2 5.971 100 +ANGLe Hd HPa AC2 5.971 100 +ANGLe Ha F4 AC2 5.971 100 +ANGLe Ha F5 AC2 5.971 100 +ANGLe Ha H0 AC2 5.971 100 +ANGLe Ha H5 AC2 5.971 100 +ANGLe Ha Hd AC2 5.971 100 +ANGLe Ha Ha AC2 5.971 100 +ANGLe Ha Hda AC2 5.971 100 +ANGLe Ha Bda AC2 5.971 100 +ANGLe Ha B0 AC2 5.971 100 +ANGLe Ha Tda AC2 5.971 100 +ANGLe Ha T0 AC2 5.971 100 +ANGLe Ha HP5 AC2 5.971 100 +ANGLe Ha HP0 AC2 5.971 100 +ANGLe Ha HPa AC2 5.971 100 +ANGLe Hda F4 AC2 5.971 100 +ANGLe Hda F5 AC2 5.971 100 +ANGLe Hda H0 AC2 5.971 100 +ANGLe Hda H5 AC2 5.971 100 +ANGLe Hda Hd AC2 5.971 100 +ANGLe Hda Ha AC2 5.971 100 +ANGLe Hda Hda AC2 5.971 100 +ANGLe Hda Bda AC2 5.971 100 +ANGLe Hda B0 AC2 5.971 100 +ANGLe Hda Tda AC2 5.971 100 +ANGLe Hda T0 AC2 5.971 100 +ANGLe Hda HP5 AC2 5.971 100 +ANGLe Hda HP0 AC2 5.971 100 +ANGLe Hda HPa AC2 5.971 100 +ANGLe Bda F4 AC2 5.971 100 +ANGLe Bda F5 AC2 5.971 100 +ANGLe Bda H0 AC2 5.971 100 +ANGLe Bda H5 AC2 5.971 100 +ANGLe Bda Hd AC2 5.971 100 +ANGLe Bda Ha AC2 5.971 100 +ANGLe Bda Hda AC2 5.971 100 +ANGLe Bda Bda AC2 5.971 100 +ANGLe Bda B0 AC2 5.971 100 +ANGLe Bda Tda AC2 5.971 100 +ANGLe Bda T0 AC2 5.971 100 +ANGLe Bda HP5 AC2 5.971 100 +ANGLe Bda HP0 AC2 5.971 100 +ANGLe Bda HPa AC2 5.971 100 +ANGLe B0 F4 AC2 5.971 100 +ANGLe B0 F5 AC2 5.971 100 +ANGLe B0 H0 AC2 5.971 100 +ANGLe B0 H5 AC2 5.971 100 +ANGLe B0 Hd AC2 5.971 100 +ANGLe B0 Ha AC2 5.971 100 +ANGLe B0 Hda AC2 5.971 100 +ANGLe B0 Bda AC2 5.971 100 +ANGLe B0 B0 AC2 5.971 100 +ANGLe B0 Tda AC2 5.971 100 +ANGLe B0 T0 AC2 5.971 100 +ANGLe B0 HP5 AC2 5.971 100 +ANGLe B0 HP0 AC2 5.971 100 +ANGLe B0 HPa AC2 5.971 100 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HPa 95.524 1 -120 +DIHEdral HPa HP5 Ha H0 95.524 1 -120 +DIHEdral HPa HP5 Ha H5 95.524 1 -120 +DIHEdral HPa HP5 Ha Hd 95.524 1 -120 +DIHEdral HPa HP5 Ha Ha 95.524 1 -120 +DIHEdral HPa HP5 Ha Hda 95.524 1 -120 +DIHEdral HPa HP5 Ha HP5 95.524 1 -120 +DIHEdral HPa HP5 Ha HP0 95.524 1 -120 +DIHEdral HPa HP5 Ha HPa 95.524 1 -120 +DIHEdral HPa HP5 Hda H0 95.524 1 -120 +DIHEdral HPa HP5 Hda H5 95.524 1 -120 +DIHEdral HPa HP5 Hda Hd 95.524 1 -120 +DIHEdral HPa HP5 Hda Ha 95.524 1 -120 +DIHEdral HPa HP5 Hda Hda 95.524 1 -120 +DIHEdral HPa HP5 Hda HP5 95.524 1 -120 +DIHEdral HPa HP5 Hda HP0 95.524 1 -120 +DIHEdral HPa HP5 Hda HPa 95.524 1 -120 +DIHEdral HPa HP5 HP5 H0 95.524 1 -120 +DIHEdral HPa HP5 HP5 H5 95.524 1 -120 +DIHEdral HPa HP5 HP5 Hd 95.524 1 -120 +DIHEdral HPa HP5 HP5 Ha 95.524 1 -120 +DIHEdral HPa HP5 HP5 Hda 95.524 1 -120 +DIHEdral HPa HP5 HP5 HP5 95.524 1 -120 +DIHEdral HPa HP5 HP5 HP0 95.524 1 -120 +DIHEdral HPa HP5 HP5 HPa 95.524 1 -120 +DIHEdral HPa HP5 HP0 H0 95.524 1 -120 +DIHEdral HPa HP5 HP0 H5 95.524 1 -120 +DIHEdral HPa HP5 HP0 Hd 95.524 1 -120 +DIHEdral HPa HP5 HP0 Ha 95.524 1 -120 +DIHEdral HPa HP5 HP0 Hda 95.524 1 -120 +DIHEdral HPa HP5 HP0 HP5 95.524 1 -120 +DIHEdral HPa HP5 HP0 HP0 95.524 1 -120 +DIHEdral HPa HP5 HP0 HPa 95.524 1 -120 +DIHEdral HPa HP5 HPa H0 95.524 1 -120 +DIHEdral HPa HP5 HPa H5 95.524 1 -120 +DIHEdral HPa HP5 HPa Hd 95.524 1 -120 +DIHEdral HPa HP5 HPa Ha 95.524 1 -120 +DIHEdral HPa HP5 HPa Hda 95.524 1 -120 +DIHEdral HPa HP5 HPa HP5 95.524 1 -120 +DIHEdral HPa HP5 HPa HP0 95.524 1 -120 +DIHEdral HPa HP5 HPa HPa 95.524 1 -120 +DIHEdral HPa HP0 H0 H0 95.524 1 -120 +DIHEdral HPa HP0 H0 H5 95.524 1 -120 +DIHEdral HPa HP0 H0 Hd 95.524 1 -120 +DIHEdral HPa HP0 H0 Ha 95.524 1 -120 +DIHEdral HPa HP0 H0 Hda 95.524 1 -120 +DIHEdral HPa HP0 H0 HP5 95.524 1 -120 +DIHEdral HPa HP0 H0 HP0 95.524 1 -120 +DIHEdral HPa HP0 H0 HPa 95.524 1 -120 +DIHEdral HPa HP0 H5 H0 95.524 1 -120 +DIHEdral HPa HP0 H5 H5 95.524 1 -120 +DIHEdral HPa HP0 H5 Hd 95.524 1 -120 +DIHEdral HPa HP0 H5 Ha 95.524 1 -120 +DIHEdral HPa HP0 H5 Hda 95.524 1 -120 +DIHEdral HPa HP0 H5 HP5 95.524 1 -120 +DIHEdral HPa HP0 H5 HP0 95.524 1 -120 +DIHEdral HPa HP0 H5 HPa 95.524 1 -120 +DIHEdral HPa HP0 Hd H0 95.524 1 -120 +DIHEdral HPa HP0 Hd H5 95.524 1 -120 +DIHEdral HPa HP0 Hd Hd 95.524 1 -120 +DIHEdral HPa HP0 Hd Ha 95.524 1 -120 +DIHEdral HPa HP0 Hd Hda 95.524 1 -120 +DIHEdral HPa HP0 Hd HP5 95.524 1 -120 +DIHEdral HPa HP0 Hd HP0 95.524 1 -120 +DIHEdral HPa HP0 Hd HPa 95.524 1 -120 +DIHEdral HPa HP0 Ha H0 95.524 1 -120 +DIHEdral HPa HP0 Ha H5 95.524 1 -120 +DIHEdral HPa HP0 Ha Hd 95.524 1 -120 +DIHEdral HPa HP0 Ha Ha 95.524 1 -120 +DIHEdral HPa HP0 Ha Hda 95.524 1 -120 +DIHEdral HPa HP0 Ha HP5 95.524 1 -120 +DIHEdral HPa HP0 Ha HP0 95.524 1 -120 +DIHEdral HPa HP0 Ha HPa 95.524 1 -120 +DIHEdral HPa HP0 Hda H0 95.524 1 -120 +DIHEdral HPa HP0 Hda H5 95.524 1 -120 +DIHEdral HPa HP0 Hda Hd 95.524 1 -120 +DIHEdral HPa HP0 Hda Ha 95.524 1 -120 +DIHEdral HPa HP0 Hda Hda 95.524 1 -120 +DIHEdral HPa HP0 Hda HP5 95.524 1 -120 +DIHEdral HPa HP0 Hda HP0 95.524 1 -120 +DIHEdral HPa HP0 Hda HPa 95.524 1 -120 +DIHEdral HPa HP0 HP5 H0 95.524 1 -120 +DIHEdral HPa HP0 HP5 H5 95.524 1 -120 +DIHEdral HPa HP0 HP5 Hd 95.524 1 -120 +DIHEdral HPa HP0 HP5 Ha 95.524 1 -120 +DIHEdral HPa HP0 HP5 Hda 95.524 1 -120 +DIHEdral HPa HP0 HP5 HP5 95.524 1 -120 +DIHEdral HPa HP0 HP5 HP0 95.524 1 -120 +DIHEdral HPa HP0 HP5 HPa 95.524 1 -120 +DIHEdral HPa HP0 HP0 H0 95.524 1 -120 +DIHEdral HPa HP0 HP0 H5 95.524 1 -120 +DIHEdral HPa HP0 HP0 Hd 95.524 1 -120 +DIHEdral HPa HP0 HP0 Ha 95.524 1 -120 +DIHEdral HPa HP0 HP0 Hda 95.524 1 -120 +DIHEdral HPa HP0 HP0 HP5 95.524 1 -120 +DIHEdral HPa HP0 HP0 HP0 95.524 1 -120 +DIHEdral HPa HP0 HP0 HPa 95.524 1 -120 +DIHEdral HPa HP0 HPa H0 95.524 1 -120 +DIHEdral HPa HP0 HPa H5 95.524 1 -120 +DIHEdral HPa HP0 HPa Hd 95.524 1 -120 +DIHEdral HPa HP0 HPa Ha 95.524 1 -120 +DIHEdral HPa HP0 HPa Hda 95.524 1 -120 +DIHEdral HPa HP0 HPa HP5 95.524 1 -120 +DIHEdral HPa HP0 HPa HP0 95.524 1 -120 +DIHEdral HPa HP0 HPa HPa 95.524 1 -120 +DIHEdral HPa HPa H0 H0 95.524 1 -120 +DIHEdral HPa HPa H0 H5 95.524 1 -120 +DIHEdral HPa HPa H0 Hd 95.524 1 -120 +DIHEdral HPa HPa H0 Ha 95.524 1 -120 +DIHEdral HPa HPa H0 Hda 95.524 1 -120 +DIHEdral HPa HPa H0 HP5 95.524 1 -120 +DIHEdral HPa HPa H0 HP0 95.524 1 -120 +DIHEdral HPa HPa H0 HPa 95.524 1 -120 +DIHEdral HPa HPa H5 H0 95.524 1 -120 +DIHEdral HPa HPa H5 H5 95.524 1 -120 +DIHEdral HPa HPa H5 Hd 95.524 1 -120 +DIHEdral HPa HPa H5 Ha 95.524 1 -120 +DIHEdral HPa HPa H5 Hda 95.524 1 -120 +DIHEdral HPa HPa H5 HP5 95.524 1 -120 +DIHEdral HPa HPa H5 HP0 95.524 1 -120 +DIHEdral HPa HPa H5 HPa 95.524 1 -120 +DIHEdral HPa HPa Hd H0 95.524 1 -120 +DIHEdral HPa HPa Hd H5 95.524 1 -120 +DIHEdral HPa HPa Hd Hd 95.524 1 -120 +DIHEdral HPa HPa Hd Ha 95.524 1 -120 +DIHEdral HPa HPa Hd Hda 95.524 1 -120 +DIHEdral HPa HPa Hd HP5 95.524 1 -120 +DIHEdral HPa HPa Hd HP0 95.524 1 -120 +DIHEdral HPa HPa Hd HPa 95.524 1 -120 +DIHEdral HPa HPa Ha H0 95.524 1 -120 +DIHEdral HPa HPa Ha H5 95.524 1 -120 +DIHEdral HPa HPa Ha Hd 95.524 1 -120 +DIHEdral HPa HPa Ha Ha 95.524 1 -120 +DIHEdral HPa HPa Ha Hda 95.524 1 -120 +DIHEdral HPa HPa Ha HP5 95.524 1 -120 +DIHEdral HPa HPa Ha HP0 95.524 1 -120 +DIHEdral HPa HPa Ha HPa 95.524 1 -120 +DIHEdral HPa HPa Hda H0 95.524 1 -120 +DIHEdral HPa HPa Hda H5 95.524 1 -120 +DIHEdral HPa HPa Hda Hd 95.524 1 -120 +DIHEdral HPa HPa Hda Ha 95.524 1 -120 +DIHEdral HPa HPa Hda Hda 95.524 1 -120 +DIHEdral HPa HPa Hda HP5 95.524 1 -120 +DIHEdral HPa HPa Hda HP0 95.524 1 -120 +DIHEdral HPa HPa Hda HPa 95.524 1 -120 +DIHEdral HPa HPa HP5 H0 95.524 1 -120 +DIHEdral HPa HPa HP5 H5 95.524 1 -120 +DIHEdral HPa HPa HP5 Hd 95.524 1 -120 +DIHEdral HPa HPa HP5 Ha 95.524 1 -120 +DIHEdral HPa HPa HP5 Hda 95.524 1 -120 +DIHEdral HPa HPa HP5 HP5 95.524 1 -120 +DIHEdral HPa HPa HP5 HP0 95.524 1 -120 +DIHEdral HPa HPa HP5 HPa 95.524 1 -120 +DIHEdral HPa HPa HP0 H0 95.524 1 -120 +DIHEdral HPa HPa HP0 H5 95.524 1 -120 +DIHEdral HPa HPa HP0 Hd 95.524 1 -120 +DIHEdral HPa HPa HP0 Ha 95.524 1 -120 +DIHEdral HPa HPa HP0 Hda 95.524 1 -120 +DIHEdral HPa HPa HP0 HP5 95.524 1 -120 +DIHEdral HPa HPa HP0 HP0 95.524 1 -120 +DIHEdral HPa HPa HP0 HPa 95.524 1 -120 +DIHEdral HPa HPa HPa H0 95.524 1 -120 +DIHEdral HPa HPa HPa H5 95.524 1 -120 +DIHEdral HPa HPa HPa Hd 95.524 1 -120 +DIHEdral HPa HPa HPa Ha 95.524 1 -120 +DIHEdral HPa HPa HPa Hda 95.524 1 -120 +DIHEdral HPa HPa HPa HP5 95.524 1 -120 +DIHEdral HPa HPa HPa HP0 95.524 1 -120 +DIHEdral HPa HPa HPa HPa 95.524 1 -120 + +DIHEdral Bda Bda Bda Bda 0.570 1 0 +DIHEdral Bda Bda Bda B0 0.570 1 0 +DIHEdral Bda Bda B0 Bda 0.570 1 0 +DIHEdral Bda Bda B0 B0 0.570 1 0 +DIHEdral Bda B0 Bda Bda 0.570 1 0 +DIHEdral Bda B0 Bda B0 0.570 1 0 +DIHEdral Bda B0 B0 Bda 0.570 1 0 +DIHEdral Bda B0 B0 B0 0.570 1 0 +DIHEdral B0 Bda Bda Bda 0.570 1 0 +DIHEdral B0 Bda Bda B0 0.570 1 0 +DIHEdral B0 Bda B0 Bda 0.570 1 0 +DIHEdral B0 Bda B0 B0 0.570 1 0 +DIHEdral B0 B0 Bda Bda 0.570 1 0 +DIHEdral B0 B0 Bda B0 0.570 1 0 +DIHEdral B0 B0 B0 Bda 0.570 1 0 +DIHEdral B0 B0 B0 B0 0.570 1 0 + + +{*BSSS, backbone sidechain dihedrals & impropers *} + +DIHEdral F5 SNd SC5 WC4 11.942 0 0.000 ! TRP +DIHEdral F5 SC4 SP1 YC4 11.942 0 0.000 ! TYR +DIHEdral F5 SC5 SC5 FC5 11.942 0 0.000 ! PHE +DIHEdral F5 SP1 SP1 HC4 11.942 0 0.000 ! HIS +DIHEdral Bda SNd SC5 WC4 11.942 0 0.000 ! TRP +DIHEdral Bda SC4 SP1 YC4 11.942 0 0.000 ! TYR +DIHEdral Bda SC5 SC5 FC5 11.942 0 0.000 ! PHE +DIHEdral Bda SP1 SP1 HC4 11.942 0 0.000 ! HIS +DIHEdral H0 SNd SC5 WC4 11.942 0 0.000 ! TRP +DIHEdral H0 SC4 SP1 YC4 11.942 0 0.000 ! TYR +DIHEdral H0 SC5 SC5 FC5 11.942 0 0.000 ! PHE +DIHEdral H0 SP1 SP1 HC4 11.942 0 0.000 ! HIS +DIHEdral Hd SNd SC5 WC4 11.942 0 0.000 ! TRP +DIHEdral Hd SC4 SP1 YC4 11.942 0 0.000 ! TYR +DIHEdral Hd SC5 SC5 FC5 11.942 0 0.000 ! PHE +DIHEdral Hd SP1 SP1 HC4 11.942 0 0.000 ! HIS +DIHEdral Ha SNd SC5 WC4 11.942 0 0.000 ! TRP +DIHEdral Ha SC4 SP1 YC4 11.942 0 0.000 ! TYR +DIHEdral Ha SC5 SC5 FC5 11.942 0 0.000 ! PHE +DIHEdral Ha SP1 SP1 HC4 11.942 0 0.000 ! HIS +DIHEdral Hda SNd SC5 WC4 11.942 0 0.000 ! TRP +DIHEdral Hda SC4 SP1 YC4 11.942 0 0.000 ! TYR +DIHEdral Hda SC5 SC5 FC5 11.942 0 0.000 ! PHE +DIHEdral Hda SP1 SP1 HC4 11.942 0 0.000 ! HIS +DIHEdral Tda SNd SC5 WC4 11.942 0 0.000 ! TRP +DIHEdral Tda SC4 SP1 YC4 11.942 0 0.000 ! TYR +DIHEdral Tda SC5 SC5 FC5 11.942 0 0.000 ! PHE +DIHEdral Tda SP1 SP1 HC4 11.942 0 0.000 ! HIS + + +{* SSSS, sidechain impropers *} +DIHEdral WC4 SNd SC5 SC5 47.767 0 0 ! TRP + +{*BBBB,Not to be defined backbone dihedrals & impropers *} + +DIHEdral F4 F4 F4 F4 0 6 0 +DIHEdral F4 F4 F4 F5 0 6 0 +DIHEdral F4 F4 F4 H0 0 6 0 +DIHEdral F4 F4 F4 H5 0 6 0 +DIHEdral F4 F4 F4 Hd 0 6 0 +DIHEdral F4 F4 F4 Ha 0 6 0 +DIHEdral F4 F4 F4 Hda 0 6 0 +DIHEdral F4 F4 F4 Bda 0 6 0 +DIHEdral F4 F4 F4 B0 0 6 0 +DIHEdral F4 F4 F4 Tda 0 6 0 +DIHEdral F4 F4 F4 T0 0 6 0 +DIHEdral F4 F4 F4 HP5 0 6 0 +DIHEdral F4 F4 F4 HP0 0 6 0 +DIHEdral F4 F4 F4 HPa 0 6 0 +DIHEdral F4 F4 F5 F4 0 6 0 +DIHEdral F4 F4 F5 F5 0 6 0 +DIHEdral F4 F4 F5 H0 0 6 0 +DIHEdral F4 F4 F5 H5 0 6 0 +DIHEdral F4 F4 F5 Hd 0 6 0 +DIHEdral F4 F4 F5 Ha 0 6 0 +DIHEdral F4 F4 F5 Hda 0 6 0 +DIHEdral F4 F4 F5 Bda 0 6 0 +DIHEdral F4 F4 F5 B0 0 6 0 +DIHEdral F4 F4 F5 Tda 0 6 0 +DIHEdral F4 F4 F5 T0 0 6 0 +DIHEdral F4 F4 F5 HP5 0 6 0 +DIHEdral F4 F4 F5 HP0 0 6 0 +DIHEdral F4 F4 F5 HPa 0 6 0 +DIHEdral F4 F4 H0 F4 0 6 0 +DIHEdral F4 F4 H0 F5 0 6 0 +DIHEdral F4 F4 H0 H0 0 6 0 +DIHEdral F4 F4 H0 H5 0 6 0 +DIHEdral F4 F4 H0 Hd 0 6 0 +DIHEdral F4 F4 H0 Ha 0 6 0 +DIHEdral F4 F4 H0 Hda 0 6 0 +DIHEdral F4 F4 H0 Bda 0 6 0 +DIHEdral F4 F4 H0 B0 0 6 0 +DIHEdral F4 F4 H0 Tda 0 6 0 +DIHEdral F4 F4 H0 T0 0 6 0 +DIHEdral F4 F4 H0 HP5 0 6 0 +DIHEdral F4 F4 H0 HP0 0 6 0 +DIHEdral F4 F4 H0 HPa 0 6 0 +DIHEdral F4 F4 H5 F4 0 6 0 +DIHEdral F4 F4 H5 F5 0 6 0 +DIHEdral F4 F4 H5 H0 0 6 0 +DIHEdral F4 F4 H5 H5 0 6 0 +DIHEdral F4 F4 H5 Hd 0 6 0 +DIHEdral F4 F4 H5 Ha 0 6 0 +DIHEdral F4 F4 H5 Hda 0 6 0 +DIHEdral F4 F4 H5 Bda 0 6 0 +DIHEdral F4 F4 H5 B0 0 6 0 +DIHEdral F4 F4 H5 Tda 0 6 0 +DIHEdral F4 F4 H5 T0 0 6 0 +DIHEdral F4 F4 H5 HP5 0 6 0 +DIHEdral F4 F4 H5 HP0 0 6 0 +DIHEdral F4 F4 H5 HPa 0 6 0 +DIHEdral F4 F4 Hd F4 0 6 0 +DIHEdral F4 F4 Hd F5 0 6 0 +DIHEdral F4 F4 Hd H0 0 6 0 +DIHEdral F4 F4 Hd H5 0 6 0 +DIHEdral F4 F4 Hd Hd 0 6 0 +DIHEdral F4 F4 Hd Ha 0 6 0 +DIHEdral F4 F4 Hd Hda 0 6 0 +DIHEdral F4 F4 Hd Bda 0 6 0 +DIHEdral F4 F4 Hd B0 0 6 0 +DIHEdral F4 F4 Hd Tda 0 6 0 +DIHEdral F4 F4 Hd T0 0 6 0 +DIHEdral F4 F4 Hd HP5 0 6 0 +DIHEdral F4 F4 Hd HP0 0 6 0 +DIHEdral F4 F4 Hd HPa 0 6 0 +DIHEdral F4 F4 Ha F4 0 6 0 +DIHEdral F4 F4 Ha F5 0 6 0 +DIHEdral F4 F4 Ha H0 0 6 0 +DIHEdral F4 F4 Ha H5 0 6 0 +DIHEdral F4 F4 Ha Hd 0 6 0 +DIHEdral F4 F4 Ha Ha 0 6 0 +DIHEdral F4 F4 Ha Hda 0 6 0 +DIHEdral F4 F4 Ha Bda 0 6 0 +DIHEdral F4 F4 Ha B0 0 6 0 +DIHEdral F4 F4 Ha Tda 0 6 0 +DIHEdral F4 F4 Ha T0 0 6 0 +DIHEdral F4 F4 Ha HP5 0 6 0 +DIHEdral F4 F4 Ha HP0 0 6 0 +DIHEdral F4 F4 Ha HPa 0 6 0 +DIHEdral F4 F4 Hda F4 0 6 0 +DIHEdral F4 F4 Hda F5 0 6 0 +DIHEdral F4 F4 Hda H0 0 6 0 +DIHEdral F4 F4 Hda H5 0 6 0 +DIHEdral F4 F4 Hda Hd 0 6 0 +DIHEdral F4 F4 Hda Ha 0 6 0 +DIHEdral F4 F4 Hda Hda 0 6 0 +DIHEdral F4 F4 Hda Bda 0 6 0 +DIHEdral F4 F4 Hda B0 0 6 0 +DIHEdral F4 F4 Hda Tda 0 6 0 +DIHEdral F4 F4 Hda T0 0 6 0 +DIHEdral F4 F4 Hda HP5 0 6 0 +DIHEdral F4 F4 Hda HP0 0 6 0 +DIHEdral F4 F4 Hda HPa 0 6 0 +DIHEdral F4 F4 Bda F4 0 6 0 +DIHEdral F4 F4 Bda F5 0 6 0 +DIHEdral F4 F4 Bda H0 0 6 0 +DIHEdral F4 F4 Bda H5 0 6 0 +DIHEdral F4 F4 Bda Hd 0 6 0 +DIHEdral F4 F4 Bda Ha 0 6 0 +DIHEdral F4 F4 Bda Hda 0 6 0 +DIHEdral F4 F4 Bda Bda 0 6 0 +DIHEdral F4 F4 Bda B0 0 6 0 +DIHEdral F4 F4 Bda Tda 0 6 0 +DIHEdral F4 F4 Bda T0 0 6 0 +DIHEdral F4 F4 Bda HP5 0 6 0 +DIHEdral F4 F4 Bda HP0 0 6 0 +DIHEdral F4 F4 Bda HPa 0 6 0 +DIHEdral F4 F4 B0 F4 0 6 0 +DIHEdral F4 F4 B0 F5 0 6 0 +DIHEdral F4 F4 B0 H0 0 6 0 +DIHEdral F4 F4 B0 H5 0 6 0 +DIHEdral F4 F4 B0 Hd 0 6 0 +DIHEdral F4 F4 B0 Ha 0 6 0 +DIHEdral F4 F4 B0 Hda 0 6 0 +DIHEdral F4 F4 B0 Bda 0 6 0 +DIHEdral F4 F4 B0 B0 0 6 0 +DIHEdral F4 F4 B0 Tda 0 6 0 +DIHEdral F4 F4 B0 T0 0 6 0 +DIHEdral F4 F4 B0 HP5 0 6 0 +DIHEdral F4 F4 B0 HP0 0 6 0 +DIHEdral F4 F4 B0 HPa 0 6 0 +DIHEdral F4 F4 Tda F4 0 6 0 +DIHEdral F4 F4 Tda F5 0 6 0 +DIHEdral F4 F4 Tda H0 0 6 0 +DIHEdral F4 F4 Tda H5 0 6 0 +DIHEdral F4 F4 Tda Hd 0 6 0 +DIHEdral F4 F4 Tda Ha 0 6 0 +DIHEdral F4 F4 Tda Hda 0 6 0 +DIHEdral F4 F4 Tda Bda 0 6 0 +DIHEdral F4 F4 Tda B0 0 6 0 +DIHEdral F4 F4 Tda Tda 0 6 0 +DIHEdral F4 F4 Tda T0 0 6 0 +DIHEdral F4 F4 Tda HP5 0 6 0 +DIHEdral F4 F4 Tda HP0 0 6 0 +DIHEdral F4 F4 Tda HPa 0 6 0 +DIHEdral F4 F4 T0 F4 0 6 0 +DIHEdral F4 F4 T0 F5 0 6 0 +DIHEdral F4 F4 T0 H0 0 6 0 +DIHEdral F4 F4 T0 H5 0 6 0 +DIHEdral F4 F4 T0 Hd 0 6 0 +DIHEdral F4 F4 T0 Ha 0 6 0 +DIHEdral F4 F4 T0 Hda 0 6 0 +DIHEdral F4 F4 T0 Bda 0 6 0 +DIHEdral F4 F4 T0 B0 0 6 0 +DIHEdral F4 F4 T0 Tda 0 6 0 +DIHEdral F4 F4 T0 T0 0 6 0 +DIHEdral F4 F4 T0 HP5 0 6 0 +DIHEdral F4 F4 T0 HP0 0 6 0 +DIHEdral F4 F4 T0 HPa 0 6 0 +DIHEdral F4 F4 HP5 F4 0 6 0 +DIHEdral F4 F4 HP5 F5 0 6 0 +DIHEdral F4 F4 HP5 H0 0 6 0 +DIHEdral F4 F4 HP5 H5 0 6 0 +DIHEdral F4 F4 HP5 Hd 0 6 0 +DIHEdral F4 F4 HP5 Ha 0 6 0 +DIHEdral F4 F4 HP5 Hda 0 6 0 +DIHEdral F4 F4 HP5 Bda 0 6 0 +DIHEdral F4 F4 HP5 B0 0 6 0 +DIHEdral F4 F4 HP5 Tda 0 6 0 +DIHEdral F4 F4 HP5 T0 0 6 0 +DIHEdral F4 F4 HP5 HP5 0 6 0 +DIHEdral F4 F4 HP5 HP0 0 6 0 +DIHEdral F4 F4 HP5 HPa 0 6 0 +DIHEdral F4 F4 HP0 F4 0 6 0 +DIHEdral F4 F4 HP0 F5 0 6 0 +DIHEdral F4 F4 HP0 H0 0 6 0 +DIHEdral F4 F4 HP0 H5 0 6 0 +DIHEdral F4 F4 HP0 Hd 0 6 0 +DIHEdral F4 F4 HP0 Ha 0 6 0 +DIHEdral F4 F4 HP0 Hda 0 6 0 +DIHEdral F4 F4 HP0 Bda 0 6 0 +DIHEdral F4 F4 HP0 B0 0 6 0 +DIHEdral F4 F4 HP0 Tda 0 6 0 +DIHEdral F4 F4 HP0 T0 0 6 0 +DIHEdral F4 F4 HP0 HP5 0 6 0 +DIHEdral F4 F4 HP0 HP0 0 6 0 +DIHEdral F4 F4 HP0 HPa 0 6 0 +DIHEdral F4 F4 HPa F4 0 6 0 +DIHEdral F4 F4 HPa F5 0 6 0 +DIHEdral F4 F4 HPa H0 0 6 0 +DIHEdral F4 F4 HPa H5 0 6 0 +DIHEdral F4 F4 HPa Hd 0 6 0 +DIHEdral F4 F4 HPa Ha 0 6 0 +DIHEdral F4 F4 HPa Hda 0 6 0 +DIHEdral F4 F4 HPa Bda 0 6 0 +DIHEdral F4 F4 HPa B0 0 6 0 +DIHEdral F4 F4 HPa Tda 0 6 0 +DIHEdral F4 F4 HPa T0 0 6 0 +DIHEdral F4 F4 HPa HP5 0 6 0 +DIHEdral F4 F4 HPa HP0 0 6 0 +DIHEdral F4 F4 HPa HPa 0 6 0 +DIHEdral F4 F5 F4 F4 0 6 0 +DIHEdral F4 F5 F4 F5 0 6 0 +DIHEdral F4 F5 F4 H0 0 6 0 +DIHEdral F4 F5 F4 H5 0 6 0 +DIHEdral F4 F5 F4 Hd 0 6 0 +DIHEdral F4 F5 F4 Ha 0 6 0 +DIHEdral F4 F5 F4 Hda 0 6 0 +DIHEdral F4 F5 F4 Bda 0 6 0 +DIHEdral F4 F5 F4 B0 0 6 0 +DIHEdral F4 F5 F4 Tda 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F4 B0 0 6 0 +DIHEdral H0 Ha F4 Tda 0 6 0 +DIHEdral H0 Ha F4 T0 0 6 0 +DIHEdral H0 Ha F4 HP5 0 6 0 +DIHEdral H0 Ha F4 HP0 0 6 0 +DIHEdral H0 Ha F4 HPa 0 6 0 +DIHEdral H0 Ha F5 F4 0 6 0 +DIHEdral H0 Ha F5 F5 0 6 0 +DIHEdral H0 Ha F5 H0 0 6 0 +DIHEdral H0 Ha F5 H5 0 6 0 +DIHEdral H0 Ha F5 Hd 0 6 0 +DIHEdral H0 Ha F5 Ha 0 6 0 +DIHEdral H0 Ha F5 Hda 0 6 0 +DIHEdral H0 Ha F5 Bda 0 6 0 +DIHEdral H0 Ha F5 B0 0 6 0 +DIHEdral H0 Ha F5 Tda 0 6 0 +DIHEdral H0 Ha F5 T0 0 6 0 +DIHEdral H0 Ha F5 HP5 0 6 0 +DIHEdral H0 Ha F5 HP0 0 6 0 +DIHEdral H0 Ha F5 HPa 0 6 0 +DIHEdral H0 Ha H0 F4 0 6 0 +DIHEdral H0 Ha H0 F5 0 6 0 +DIHEdral H0 Ha H0 Bda 0 6 0 +DIHEdral H0 Ha H0 B0 0 6 0 +DIHEdral H0 Ha H0 Tda 0 6 0 +DIHEdral H0 Ha H0 T0 0 6 0 +DIHEdral H0 Ha H5 F4 0 6 0 +DIHEdral H0 Ha H5 F5 0 6 0 +DIHEdral H0 Ha H5 Bda 0 6 0 +DIHEdral H0 Ha H5 B0 0 6 0 +DIHEdral H0 Ha H5 Tda 0 6 0 +DIHEdral H0 Ha H5 T0 0 6 0 +DIHEdral H0 Ha Hd F4 0 6 0 +DIHEdral H0 Ha Hd F5 0 6 0 +DIHEdral H0 Ha Hd Bda 0 6 0 +DIHEdral H0 Ha Hd B0 0 6 0 +DIHEdral H0 Ha Hd Tda 0 6 0 +DIHEdral H0 Ha Hd T0 0 6 0 +DIHEdral H0 Ha Ha F4 0 6 0 +DIHEdral H0 Ha Ha F5 0 6 0 +DIHEdral H0 Ha Ha Bda 0 6 0 +DIHEdral H0 Ha Ha B0 0 6 0 +DIHEdral H0 Ha Ha Tda 0 6 0 +DIHEdral H0 Ha Ha T0 0 6 0 +DIHEdral H0 Ha Hda F4 0 6 0 +DIHEdral H0 Ha Hda F5 0 6 0 +DIHEdral H0 Ha Hda Bda 0 6 0 +DIHEdral H0 Ha Hda B0 0 6 0 +DIHEdral H0 Ha Hda Tda 0 6 0 +DIHEdral H0 Ha Hda T0 0 6 0 +DIHEdral H0 Ha Bda F4 0 6 0 +DIHEdral H0 Ha Bda F5 0 6 0 +DIHEdral H0 Ha Bda H0 0 6 0 +DIHEdral H0 Ha Bda H5 0 6 0 +DIHEdral H0 Ha Bda Hd 0 6 0 +DIHEdral H0 Ha Bda Ha 0 6 0 +DIHEdral H0 Ha Bda Hda 0 6 0 +DIHEdral H0 Ha Bda Bda 0 6 0 +DIHEdral H0 Ha Bda B0 0 6 0 +DIHEdral H0 Ha Bda Tda 0 6 0 +DIHEdral H0 Ha Bda T0 0 6 0 +DIHEdral H0 Ha Bda HP5 0 6 0 +DIHEdral H0 Ha Bda HP0 0 6 0 +DIHEdral H0 Ha Bda HPa 0 6 0 +DIHEdral H0 Ha B0 F4 0 6 0 +DIHEdral H0 Ha B0 F5 0 6 0 +DIHEdral H0 Ha B0 H0 0 6 0 +DIHEdral H0 Ha B0 H5 0 6 0 +DIHEdral H0 Ha B0 Hd 0 6 0 +DIHEdral H0 Ha B0 Ha 0 6 0 +DIHEdral 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H0 Hda B0 T0 0 6 0 +DIHEdral H0 Hda B0 HP5 0 6 0 +DIHEdral H0 Hda B0 HP0 0 6 0 +DIHEdral H0 Hda B0 HPa 0 6 0 +DIHEdral H0 Hda Tda F4 0 6 0 +DIHEdral H0 Hda Tda F5 0 6 0 +DIHEdral H0 Hda Tda H0 0 6 0 +DIHEdral H0 Hda Tda H5 0 6 0 +DIHEdral H0 Hda Tda Hd 0 6 0 +DIHEdral H0 Hda Tda Ha 0 6 0 +DIHEdral H0 Hda Tda Hda 0 6 0 +DIHEdral H0 Hda Tda Bda 0 6 0 +DIHEdral H0 Hda Tda B0 0 6 0 +DIHEdral H0 Hda Tda Tda 0 6 0 +DIHEdral H0 Hda Tda T0 0 6 0 +DIHEdral H0 Hda Tda HP5 0 6 0 +DIHEdral H0 Hda Tda HP0 0 6 0 +DIHEdral H0 Hda Tda HPa 0 6 0 +DIHEdral H0 Hda T0 F4 0 6 0 +DIHEdral H0 Hda T0 F5 0 6 0 +DIHEdral H0 Hda T0 H0 0 6 0 +DIHEdral H0 Hda T0 H5 0 6 0 +DIHEdral H0 Hda T0 Hd 0 6 0 +DIHEdral H0 Hda T0 Ha 0 6 0 +DIHEdral H0 Hda T0 Hda 0 6 0 +DIHEdral H0 Hda T0 Bda 0 6 0 +DIHEdral H0 Hda T0 B0 0 6 0 +DIHEdral H0 Hda T0 Tda 0 6 0 +DIHEdral H0 Hda T0 T0 0 6 0 +DIHEdral H0 Hda T0 HP5 0 6 0 +DIHEdral H0 Hda T0 HP0 0 6 0 +DIHEdral H0 Hda T0 HPa 0 6 0 +DIHEdral H0 Hda HP5 F4 0 6 0 +DIHEdral H0 Hda HP5 F5 0 6 0 +DIHEdral H0 Hda HP5 Bda 0 6 0 +DIHEdral H0 Hda HP5 B0 0 6 0 +DIHEdral H0 Hda HP5 Tda 0 6 0 +DIHEdral H0 Hda HP5 T0 0 6 0 +DIHEdral H0 Hda HP0 F4 0 6 0 +DIHEdral H0 Hda HP0 F5 0 6 0 +DIHEdral H0 Hda HP0 Bda 0 6 0 +DIHEdral H0 Hda HP0 B0 0 6 0 +DIHEdral H0 Hda HP0 Tda 0 6 0 +DIHEdral H0 Hda HP0 T0 0 6 0 +DIHEdral H0 Hda HPa F4 0 6 0 +DIHEdral H0 Hda HPa F5 0 6 0 +DIHEdral H0 Hda HPa Bda 0 6 0 +DIHEdral H0 Hda HPa B0 0 6 0 +DIHEdral H0 Hda HPa Tda 0 6 0 +DIHEdral H0 Hda HPa T0 0 6 0 +DIHEdral H0 Bda F4 F4 0 6 0 +DIHEdral H0 Bda F4 F5 0 6 0 +DIHEdral H0 Bda F4 H0 0 6 0 +DIHEdral H0 Bda F4 H5 0 6 0 +DIHEdral H0 Bda F4 Hd 0 6 0 +DIHEdral H0 Bda F4 Ha 0 6 0 +DIHEdral H0 Bda F4 Hda 0 6 0 +DIHEdral H0 Bda F4 Bda 0 6 0 +DIHEdral H0 Bda F4 B0 0 6 0 +DIHEdral H0 Bda F4 Tda 0 6 0 +DIHEdral H0 Bda F4 T0 0 6 0 +DIHEdral H0 Bda F4 HP5 0 6 0 +DIHEdral H0 Bda F4 HP0 0 6 0 +DIHEdral H0 Bda F4 HPa 0 6 0 +DIHEdral H0 Bda F5 F4 0 6 0 +DIHEdral H0 Bda F5 F5 0 6 0 +DIHEdral H0 Bda F5 H0 0 6 0 +DIHEdral H0 Bda F5 H5 0 6 0 +DIHEdral H0 Bda F5 Hd 0 6 0 +DIHEdral H0 Bda F5 Ha 0 6 0 +DIHEdral H0 Bda F5 Hda 0 6 0 +DIHEdral H0 Bda F5 Bda 0 6 0 +DIHEdral H0 Bda F5 B0 0 6 0 +DIHEdral H0 Bda F5 Tda 0 6 0 +DIHEdral H0 Bda F5 T0 0 6 0 +DIHEdral H0 Bda F5 HP5 0 6 0 +DIHEdral H0 Bda F5 HP0 0 6 0 +DIHEdral H0 Bda F5 HPa 0 6 0 +DIHEdral H0 Bda H0 F4 0 6 0 +DIHEdral H0 Bda H0 F5 0 6 0 +DIHEdral H0 Bda H0 H0 0 6 0 +DIHEdral H0 Bda H0 H5 0 6 0 +DIHEdral H0 Bda H0 Hd 0 6 0 +DIHEdral H0 Bda H0 Ha 0 6 0 +DIHEdral H0 Bda H0 Hda 0 6 0 +DIHEdral H0 Bda H0 Bda 0 6 0 +DIHEdral H0 Bda H0 B0 0 6 0 +DIHEdral H0 Bda H0 Tda 0 6 0 +DIHEdral H0 Bda H0 T0 0 6 0 +DIHEdral H0 Bda H0 HP5 0 6 0 +DIHEdral H0 Bda H0 HP0 0 6 0 +DIHEdral H0 Bda H0 HPa 0 6 0 +DIHEdral H0 Bda H5 F4 0 6 0 +DIHEdral H0 Bda H5 F5 0 6 0 +DIHEdral H0 Bda H5 H0 0 6 0 +DIHEdral H0 Bda H5 H5 0 6 0 +DIHEdral H0 Bda H5 Hd 0 6 0 +DIHEdral H0 Bda H5 Ha 0 6 0 +DIHEdral H0 Bda H5 Hda 0 6 0 +DIHEdral H0 Bda H5 Bda 0 6 0 +DIHEdral H0 Bda H5 B0 0 6 0 +DIHEdral H0 Bda H5 Tda 0 6 0 +DIHEdral H0 Bda H5 T0 0 6 0 +DIHEdral H0 Bda H5 HP5 0 6 0 +DIHEdral H0 Bda H5 HP0 0 6 0 +DIHEdral H0 Bda H5 HPa 0 6 0 +DIHEdral H0 Bda Hd F4 0 6 0 +DIHEdral H0 Bda Hd F5 0 6 0 +DIHEdral H0 Bda Hd H0 0 6 0 +DIHEdral H0 Bda Hd H5 0 6 0 +DIHEdral H0 Bda Hd Hd 0 6 0 +DIHEdral H0 Bda Hd Ha 0 6 0 +DIHEdral H0 Bda Hd Hda 0 6 0 +DIHEdral H0 Bda Hd Bda 0 6 0 +DIHEdral H0 Bda Hd B0 0 6 0 +DIHEdral H0 Bda Hd Tda 0 6 0 +DIHEdral H0 Bda Hd T0 0 6 0 +DIHEdral H0 Bda Hd HP5 0 6 0 +DIHEdral H0 Bda Hd HP0 0 6 0 +DIHEdral H0 Bda Hd HPa 0 6 0 +DIHEdral H0 Bda Ha F4 0 6 0 +DIHEdral H0 Bda Ha F5 0 6 0 +DIHEdral H0 Bda Ha H0 0 6 0 +DIHEdral H0 Bda Ha H5 0 6 0 +DIHEdral H0 Bda Ha Hd 0 6 0 +DIHEdral H0 Bda Ha Ha 0 6 0 +DIHEdral H0 Bda Ha Hda 0 6 0 +DIHEdral H0 Bda Ha Bda 0 6 0 +DIHEdral H0 Bda Ha B0 0 6 0 +DIHEdral H0 Bda Ha Tda 0 6 0 +DIHEdral H0 Bda Ha T0 0 6 0 +DIHEdral H0 Bda Ha HP5 0 6 0 +DIHEdral H0 Bda Ha HP0 0 6 0 +DIHEdral H0 Bda Ha HPa 0 6 0 +DIHEdral H0 Bda Hda F4 0 6 0 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6 0 +DIHEdral H0 T0 Ha Ha 0 6 0 +DIHEdral H0 T0 Ha Hda 0 6 0 +DIHEdral H0 T0 Ha Bda 0 6 0 +DIHEdral H0 T0 Ha B0 0 6 0 +DIHEdral H0 T0 Ha Tda 0 6 0 +DIHEdral H0 T0 Ha T0 0 6 0 +DIHEdral H0 T0 Ha HP5 0 6 0 +DIHEdral H0 T0 Ha HP0 0 6 0 +DIHEdral H0 T0 Ha HPa 0 6 0 +DIHEdral H0 T0 Hda F4 0 6 0 +DIHEdral H0 T0 Hda F5 0 6 0 +DIHEdral H0 T0 Hda H0 0 6 0 +DIHEdral H0 T0 Hda H5 0 6 0 +DIHEdral H0 T0 Hda Hd 0 6 0 +DIHEdral H0 T0 Hda Ha 0 6 0 +DIHEdral H0 T0 Hda Hda 0 6 0 +DIHEdral H0 T0 Hda Bda 0 6 0 +DIHEdral H0 T0 Hda B0 0 6 0 +DIHEdral H0 T0 Hda Tda 0 6 0 +DIHEdral H0 T0 Hda T0 0 6 0 +DIHEdral H0 T0 Hda HP5 0 6 0 +DIHEdral H0 T0 Hda HP0 0 6 0 +DIHEdral H0 T0 Hda HPa 0 6 0 +DIHEdral H0 T0 Bda F4 0 6 0 +DIHEdral H0 T0 Bda F5 0 6 0 +DIHEdral H0 T0 Bda H0 0 6 0 +DIHEdral H0 T0 Bda H5 0 6 0 +DIHEdral H0 T0 Bda Hd 0 6 0 +DIHEdral H0 T0 Bda Ha 0 6 0 +DIHEdral H0 T0 Bda Hda 0 6 0 +DIHEdral H0 T0 Bda Bda 0 6 0 +DIHEdral H0 T0 Bda B0 0 6 0 +DIHEdral H0 T0 Bda Tda 0 6 0 +DIHEdral H0 T0 Bda T0 0 6 0 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0 +DIHEdral H0 T0 HP0 T0 0 6 0 +DIHEdral H0 T0 HP0 HP5 0 6 0 +DIHEdral H0 T0 HP0 HP0 0 6 0 +DIHEdral H0 T0 HP0 HPa 0 6 0 +DIHEdral H0 T0 HPa F4 0 6 0 +DIHEdral H0 T0 HPa F5 0 6 0 +DIHEdral H0 T0 HPa H0 0 6 0 +DIHEdral H0 T0 HPa H5 0 6 0 +DIHEdral H0 T0 HPa Hd 0 6 0 +DIHEdral H0 T0 HPa Ha 0 6 0 +DIHEdral H0 T0 HPa Hda 0 6 0 +DIHEdral H0 T0 HPa Bda 0 6 0 +DIHEdral H0 T0 HPa B0 0 6 0 +DIHEdral H0 T0 HPa Tda 0 6 0 +DIHEdral H0 T0 HPa T0 0 6 0 +DIHEdral H0 T0 HPa HP5 0 6 0 +DIHEdral H0 T0 HPa HP0 0 6 0 +DIHEdral H0 T0 HPa HPa 0 6 0 +DIHEdral H0 HP5 F4 F4 0 6 0 +DIHEdral H0 HP5 F4 F5 0 6 0 +DIHEdral H0 HP5 F4 H0 0 6 0 +DIHEdral H0 HP5 F4 H5 0 6 0 +DIHEdral H0 HP5 F4 Hd 0 6 0 +DIHEdral H0 HP5 F4 Ha 0 6 0 +DIHEdral H0 HP5 F4 Hda 0 6 0 +DIHEdral H0 HP5 F4 Bda 0 6 0 +DIHEdral H0 HP5 F4 B0 0 6 0 +DIHEdral H0 HP5 F4 Tda 0 6 0 +DIHEdral H0 HP5 F4 T0 0 6 0 +DIHEdral H0 HP5 F4 HP5 0 6 0 +DIHEdral H0 HP5 F4 HP0 0 6 0 +DIHEdral H0 HP5 F4 HPa 0 6 0 +DIHEdral H0 HP5 F5 F4 0 6 0 +DIHEdral H0 HP5 F5 F5 0 6 0 +DIHEdral H0 HP5 F5 H0 0 6 0 +DIHEdral H0 HP5 F5 H5 0 6 0 +DIHEdral H0 HP5 F5 Hd 0 6 0 +DIHEdral H0 HP5 F5 Ha 0 6 0 +DIHEdral H0 HP5 F5 Hda 0 6 0 +DIHEdral H0 HP5 F5 Bda 0 6 0 +DIHEdral H0 HP5 F5 B0 0 6 0 +DIHEdral H0 HP5 F5 Tda 0 6 0 +DIHEdral H0 HP5 F5 T0 0 6 0 +DIHEdral H0 HP5 F5 HP5 0 6 0 +DIHEdral H0 HP5 F5 HP0 0 6 0 +DIHEdral H0 HP5 F5 HPa 0 6 0 +DIHEdral H0 HP5 H0 F4 0 6 0 +DIHEdral H0 HP5 H0 F5 0 6 0 +DIHEdral H0 HP5 H0 Bda 0 6 0 +DIHEdral H0 HP5 H0 B0 0 6 0 +DIHEdral H0 HP5 H0 Tda 0 6 0 +DIHEdral H0 HP5 H0 T0 0 6 0 +DIHEdral H0 HP5 H5 F4 0 6 0 +DIHEdral H0 HP5 H5 F5 0 6 0 +DIHEdral H0 HP5 H5 Bda 0 6 0 +DIHEdral H0 HP5 H5 B0 0 6 0 +DIHEdral H0 HP5 H5 Tda 0 6 0 +DIHEdral H0 HP5 H5 T0 0 6 0 +DIHEdral H0 HP5 Hd F4 0 6 0 +DIHEdral H0 HP5 Hd F5 0 6 0 +DIHEdral H0 HP5 Hd Bda 0 6 0 +DIHEdral H0 HP5 Hd B0 0 6 0 +DIHEdral H0 HP5 Hd Tda 0 6 0 +DIHEdral H0 HP5 Hd T0 0 6 0 +DIHEdral H0 HP5 Ha F4 0 6 0 +DIHEdral H0 HP5 Ha F5 0 6 0 +DIHEdral H0 HP5 Ha Bda 0 6 0 +DIHEdral H0 HP5 Ha B0 0 6 0 +DIHEdral H0 HP5 Ha Tda 0 6 0 +DIHEdral H0 HP5 Ha T0 0 6 0 +DIHEdral H0 HP5 Hda F4 0 6 0 +DIHEdral H0 HP5 Hda F5 0 6 0 +DIHEdral H0 HP5 Hda Bda 0 6 0 +DIHEdral H0 HP5 Hda B0 0 6 0 +DIHEdral H0 HP5 Hda Tda 0 6 0 +DIHEdral H0 HP5 Hda T0 0 6 0 +DIHEdral H0 HP5 Bda F4 0 6 0 +DIHEdral H0 HP5 Bda F5 0 6 0 +DIHEdral H0 HP5 Bda H0 0 6 0 +DIHEdral H0 HP5 Bda H5 0 6 0 +DIHEdral H0 HP5 Bda Hd 0 6 0 +DIHEdral H0 HP5 Bda Ha 0 6 0 +DIHEdral H0 HP5 Bda Hda 0 6 0 +DIHEdral H0 HP5 Bda Bda 0 6 0 +DIHEdral H0 HP5 Bda B0 0 6 0 +DIHEdral H0 HP5 Bda Tda 0 6 0 +DIHEdral H0 HP5 Bda T0 0 6 0 +DIHEdral H0 HP5 Bda HP5 0 6 0 +DIHEdral H0 HP5 Bda HP0 0 6 0 +DIHEdral H0 HP5 Bda HPa 0 6 0 +DIHEdral H0 HP5 B0 F4 0 6 0 +DIHEdral H0 HP5 B0 F5 0 6 0 +DIHEdral H0 HP5 B0 H0 0 6 0 +DIHEdral H0 HP5 B0 H5 0 6 0 +DIHEdral H0 HP5 B0 Hd 0 6 0 +DIHEdral H0 HP5 B0 Ha 0 6 0 +DIHEdral H0 HP5 B0 Hda 0 6 0 +DIHEdral H0 HP5 B0 Bda 0 6 0 +DIHEdral H0 HP5 B0 B0 0 6 0 +DIHEdral H0 HP5 B0 Tda 0 6 0 +DIHEdral H0 HP5 B0 T0 0 6 0 +DIHEdral 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6 0 +DIHEdral Hd Hd HP5 Tda 0 6 0 +DIHEdral Hd Hd HP5 T0 0 6 0 +DIHEdral Hd Hd HP0 F4 0 6 0 +DIHEdral Hd Hd HP0 F5 0 6 0 +DIHEdral Hd Hd HP0 Bda 0 6 0 +DIHEdral Hd Hd HP0 B0 0 6 0 +DIHEdral Hd Hd HP0 Tda 0 6 0 +DIHEdral Hd Hd HP0 T0 0 6 0 +DIHEdral Hd Hd HPa F4 0 6 0 +DIHEdral Hd Hd HPa F5 0 6 0 +DIHEdral Hd Hd HPa Bda 0 6 0 +DIHEdral Hd Hd HPa B0 0 6 0 +DIHEdral Hd Hd HPa Tda 0 6 0 +DIHEdral Hd Hd HPa T0 0 6 0 +DIHEdral Hd Ha F4 F4 0 6 0 +DIHEdral Hd Ha F4 F5 0 6 0 +DIHEdral Hd Ha F4 H0 0 6 0 +DIHEdral Hd Ha F4 H5 0 6 0 +DIHEdral Hd Ha F4 Hd 0 6 0 +DIHEdral Hd Ha F4 Ha 0 6 0 +DIHEdral Hd Ha F4 Hda 0 6 0 +DIHEdral Hd Ha F4 Bda 0 6 0 +DIHEdral Hd Ha F4 B0 0 6 0 +DIHEdral Hd Ha F4 Tda 0 6 0 +DIHEdral Hd Ha F4 T0 0 6 0 +DIHEdral Hd Ha F4 HP5 0 6 0 +DIHEdral Hd Ha F4 HP0 0 6 0 +DIHEdral Hd Ha F4 HPa 0 6 0 +DIHEdral Hd Ha F5 F4 0 6 0 +DIHEdral Hd Ha F5 F5 0 6 0 +DIHEdral Hd Ha F5 H0 0 6 0 +DIHEdral Hd Ha F5 H5 0 6 0 +DIHEdral Hd Ha F5 Hd 0 6 0 +DIHEdral Hd Ha F5 Ha 0 6 0 +DIHEdral Hd Ha F5 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B0 0 6 0 +DIHEdral Hd Ha Hda Tda 0 6 0 +DIHEdral Hd Ha Hda T0 0 6 0 +DIHEdral Hd Ha Bda F4 0 6 0 +DIHEdral Hd Ha Bda F5 0 6 0 +DIHEdral Hd Ha Bda H0 0 6 0 +DIHEdral Hd Ha Bda H5 0 6 0 +DIHEdral Hd Ha Bda Hd 0 6 0 +DIHEdral Hd Ha Bda Ha 0 6 0 +DIHEdral Hd Ha Bda Hda 0 6 0 +DIHEdral Hd Ha Bda Bda 0 6 0 +DIHEdral Hd Ha Bda B0 0 6 0 +DIHEdral Hd Ha Bda Tda 0 6 0 +DIHEdral Hd Ha Bda T0 0 6 0 +DIHEdral Hd Ha Bda HP5 0 6 0 +DIHEdral Hd Ha Bda HP0 0 6 0 +DIHEdral Hd Ha Bda HPa 0 6 0 +DIHEdral Hd Ha B0 F4 0 6 0 +DIHEdral Hd Ha B0 F5 0 6 0 +DIHEdral Hd Ha B0 H0 0 6 0 +DIHEdral Hd Ha B0 H5 0 6 0 +DIHEdral Hd Ha B0 Hd 0 6 0 +DIHEdral Hd Ha B0 Ha 0 6 0 +DIHEdral Hd Ha B0 Hda 0 6 0 +DIHEdral Hd Ha B0 Bda 0 6 0 +DIHEdral Hd Ha B0 B0 0 6 0 +DIHEdral Hd Ha B0 Tda 0 6 0 +DIHEdral Hd Ha B0 T0 0 6 0 +DIHEdral Hd Ha B0 HP5 0 6 0 +DIHEdral Hd Ha B0 HP0 0 6 0 +DIHEdral Hd Ha B0 HPa 0 6 0 +DIHEdral Hd Ha Tda F4 0 6 0 +DIHEdral Hd Ha Tda F5 0 6 0 +DIHEdral Hd Ha Tda H0 0 6 0 +DIHEdral Hd Ha Tda H5 0 6 0 +DIHEdral Hd Ha Tda Hd 0 6 0 +DIHEdral Hd Ha Tda Ha 0 6 0 +DIHEdral Hd Ha Tda Hda 0 6 0 +DIHEdral Hd Ha Tda Bda 0 6 0 +DIHEdral Hd Ha Tda B0 0 6 0 +DIHEdral Hd Ha Tda Tda 0 6 0 +DIHEdral Hd Ha Tda T0 0 6 0 +DIHEdral Hd Ha Tda HP5 0 6 0 +DIHEdral Hd Ha Tda HP0 0 6 0 +DIHEdral Hd Ha Tda HPa 0 6 0 +DIHEdral Hd Ha T0 F4 0 6 0 +DIHEdral Hd Ha T0 F5 0 6 0 +DIHEdral Hd Ha T0 H0 0 6 0 +DIHEdral Hd Ha T0 H5 0 6 0 +DIHEdral Hd Ha T0 Hd 0 6 0 +DIHEdral Hd Ha T0 Ha 0 6 0 +DIHEdral Hd Ha T0 Hda 0 6 0 +DIHEdral Hd Ha T0 Bda 0 6 0 +DIHEdral Hd Ha T0 B0 0 6 0 +DIHEdral Hd Ha T0 Tda 0 6 0 +DIHEdral Hd Ha T0 T0 0 6 0 +DIHEdral Hd Ha T0 HP5 0 6 0 +DIHEdral Hd Ha T0 HP0 0 6 0 +DIHEdral Hd Ha T0 HPa 0 6 0 +DIHEdral Hd Ha HP5 F4 0 6 0 +DIHEdral Hd Ha HP5 F5 0 6 0 +DIHEdral Hd Ha HP5 Bda 0 6 0 +DIHEdral Hd Ha HP5 B0 0 6 0 +DIHEdral Hd Ha HP5 Tda 0 6 0 +DIHEdral Hd Ha HP5 T0 0 6 0 +DIHEdral Hd Ha HP0 F4 0 6 0 +DIHEdral Hd Ha HP0 F5 0 6 0 +DIHEdral Hd Ha HP0 Bda 0 6 0 +DIHEdral Hd Ha HP0 B0 0 6 0 +DIHEdral Hd Ha HP0 Tda 0 6 0 +DIHEdral Hd Ha HP0 T0 0 6 0 +DIHEdral Hd Ha HPa F4 0 6 0 +DIHEdral Hd Ha HPa F5 0 6 0 +DIHEdral Hd Ha HPa Bda 0 6 0 +DIHEdral Hd Ha HPa B0 0 6 0 +DIHEdral Hd Ha HPa Tda 0 6 0 +DIHEdral Hd Ha HPa T0 0 6 0 +DIHEdral Hd Hda F4 F4 0 6 0 +DIHEdral Hd Hda F4 F5 0 6 0 +DIHEdral Hd Hda F4 H0 0 6 0 +DIHEdral Hd Hda F4 H5 0 6 0 +DIHEdral Hd Hda F4 Hd 0 6 0 +DIHEdral Hd Hda F4 Ha 0 6 0 +DIHEdral Hd Hda F4 Hda 0 6 0 +DIHEdral Hd Hda F4 Bda 0 6 0 +DIHEdral Hd Hda F4 B0 0 6 0 +DIHEdral Hd Hda F4 Tda 0 6 0 +DIHEdral Hd Hda F4 T0 0 6 0 +DIHEdral Hd Hda F4 HP5 0 6 0 +DIHEdral Hd Hda F4 HP0 0 6 0 +DIHEdral Hd Hda F4 HPa 0 6 0 +DIHEdral Hd Hda F5 F4 0 6 0 +DIHEdral Hd Hda F5 F5 0 6 0 +DIHEdral Hd Hda F5 H0 0 6 0 +DIHEdral Hd Hda F5 H5 0 6 0 +DIHEdral Hd Hda F5 Hd 0 6 0 +DIHEdral Hd Hda F5 Ha 0 6 0 +DIHEdral Hd Hda F5 Hda 0 6 0 +DIHEdral Hd Hda F5 Bda 0 6 0 +DIHEdral Hd Hda F5 B0 0 6 0 +DIHEdral Hd Hda F5 Tda 0 6 0 +DIHEdral Hd Hda F5 T0 0 6 0 +DIHEdral Hd Hda F5 HP5 0 6 0 +DIHEdral Hd Hda F5 HP0 0 6 0 +DIHEdral Hd Hda F5 HPa 0 6 0 +DIHEdral Hd Hda H0 F4 0 6 0 +DIHEdral Hd Hda H0 F5 0 6 0 +DIHEdral Hd Hda H0 Bda 0 6 0 +DIHEdral Hd Hda H0 B0 0 6 0 +DIHEdral Hd Hda H0 Tda 0 6 0 +DIHEdral Hd Hda H0 T0 0 6 0 +DIHEdral Hd Hda H5 F4 0 6 0 +DIHEdral Hd Hda H5 F5 0 6 0 +DIHEdral Hd Hda H5 Bda 0 6 0 +DIHEdral Hd Hda H5 B0 0 6 0 +DIHEdral Hd Hda H5 Tda 0 6 0 +DIHEdral Hd Hda H5 T0 0 6 0 +DIHEdral Hd Hda Hd F4 0 6 0 +DIHEdral Hd Hda Hd F5 0 6 0 +DIHEdral Hd Hda Hd Bda 0 6 0 +DIHEdral Hd Hda Hd B0 0 6 0 +DIHEdral Hd Hda Hd Tda 0 6 0 +DIHEdral Hd Hda Hd T0 0 6 0 +DIHEdral Hd Hda Ha F4 0 6 0 +DIHEdral Hd Hda Ha F5 0 6 0 +DIHEdral Hd Hda Ha Bda 0 6 0 +DIHEdral Hd Hda Ha B0 0 6 0 +DIHEdral Hd Hda Ha Tda 0 6 0 +DIHEdral Hd Hda Ha T0 0 6 0 +DIHEdral Hd Hda Hda F4 0 6 0 +DIHEdral Hd Hda Hda F5 0 6 0 +DIHEdral Hd Hda Hda Bda 0 6 0 +DIHEdral Hd Hda Hda B0 0 6 0 +DIHEdral Hd Hda Hda Tda 0 6 0 +DIHEdral Hd Hda Hda T0 0 6 0 +DIHEdral Hd Hda Bda F4 0 6 0 +DIHEdral Hd Hda Bda F5 0 6 0 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HPa F4 0 6 0 +DIHEdral Hd Hda HPa F5 0 6 0 +DIHEdral Hd Hda HPa Bda 0 6 0 +DIHEdral Hd Hda HPa B0 0 6 0 +DIHEdral Hd Hda HPa Tda 0 6 0 +DIHEdral Hd Hda HPa T0 0 6 0 +DIHEdral Hd Bda F4 F4 0 6 0 +DIHEdral Hd Bda F4 F5 0 6 0 +DIHEdral Hd Bda F4 H0 0 6 0 +DIHEdral Hd Bda F4 H5 0 6 0 +DIHEdral Hd Bda F4 Hd 0 6 0 +DIHEdral Hd Bda F4 Ha 0 6 0 +DIHEdral Hd Bda F4 Hda 0 6 0 +DIHEdral Hd Bda F4 Bda 0 6 0 +DIHEdral Hd Bda F4 B0 0 6 0 +DIHEdral Hd Bda F4 Tda 0 6 0 +DIHEdral Hd Bda F4 T0 0 6 0 +DIHEdral Hd Bda F4 HP5 0 6 0 +DIHEdral Hd Bda F4 HP0 0 6 0 +DIHEdral Hd Bda F4 HPa 0 6 0 +DIHEdral Hd Bda F5 F4 0 6 0 +DIHEdral Hd Bda F5 F5 0 6 0 +DIHEdral Hd Bda F5 H0 0 6 0 +DIHEdral Hd Bda F5 H5 0 6 0 +DIHEdral Hd Bda F5 Hd 0 6 0 +DIHEdral Hd Bda F5 Ha 0 6 0 +DIHEdral Hd Bda F5 Hda 0 6 0 +DIHEdral Hd Bda F5 Bda 0 6 0 +DIHEdral Hd Bda F5 B0 0 6 0 +DIHEdral Hd Bda F5 Tda 0 6 0 +DIHEdral Hd Bda F5 T0 0 6 0 +DIHEdral Hd Bda F5 HP5 0 6 0 +DIHEdral Hd Bda F5 HP0 0 6 0 +DIHEdral Hd Bda F5 HPa 0 6 0 +DIHEdral 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Bda Hd HP5 Hd 0 6 0 +DIHEdral Bda Hd HP5 Ha 0 6 0 +DIHEdral Bda Hd HP5 Hda 0 6 0 +DIHEdral Bda Hd HP5 Bda 0 6 0 +DIHEdral Bda Hd HP5 B0 0 6 0 +DIHEdral Bda Hd HP5 Tda 0 6 0 +DIHEdral Bda Hd HP5 T0 0 6 0 +DIHEdral Bda Hd HP5 HP5 0 6 0 +DIHEdral Bda Hd HP5 HP0 0 6 0 +DIHEdral Bda Hd HP5 HPa 0 6 0 +DIHEdral Bda Hd HP0 F4 0 6 0 +DIHEdral Bda Hd HP0 F5 0 6 0 +DIHEdral Bda Hd HP0 H0 0 6 0 +DIHEdral Bda Hd HP0 H5 0 6 0 +DIHEdral Bda Hd HP0 Hd 0 6 0 +DIHEdral Bda Hd HP0 Ha 0 6 0 +DIHEdral Bda Hd HP0 Hda 0 6 0 +DIHEdral Bda Hd HP0 Bda 0 6 0 +DIHEdral Bda Hd HP0 B0 0 6 0 +DIHEdral Bda Hd HP0 Tda 0 6 0 +DIHEdral Bda Hd HP0 T0 0 6 0 +DIHEdral Bda Hd HP0 HP5 0 6 0 +DIHEdral Bda Hd HP0 HP0 0 6 0 +DIHEdral Bda Hd HP0 HPa 0 6 0 +DIHEdral Bda Hd HPa F4 0 6 0 +DIHEdral Bda Hd HPa F5 0 6 0 +DIHEdral Bda Hd HPa H0 0 6 0 +DIHEdral Bda Hd HPa H5 0 6 0 +DIHEdral Bda Hd HPa Hd 0 6 0 +DIHEdral Bda Hd HPa Ha 0 6 0 +DIHEdral Bda Hd HPa Hda 0 6 0 +DIHEdral Bda Hd HPa Bda 0 6 0 +DIHEdral Bda Hd HPa B0 0 6 0 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0 6 0 +DIHEdral Bda Ha H0 F5 0 6 0 +DIHEdral Bda Ha H0 H0 0 6 0 +DIHEdral Bda Ha H0 H5 0 6 0 +DIHEdral Bda Ha H0 Hd 0 6 0 +DIHEdral Bda Ha H0 Ha 0 6 0 +DIHEdral Bda Ha H0 Hda 0 6 0 +DIHEdral Bda Ha H0 Bda 0 6 0 +DIHEdral Bda Ha H0 B0 0 6 0 +DIHEdral Bda Ha H0 Tda 0 6 0 +DIHEdral Bda Ha H0 T0 0 6 0 +DIHEdral Bda Ha H0 HP5 0 6 0 +DIHEdral Bda Ha H0 HP0 0 6 0 +DIHEdral Bda Ha H0 HPa 0 6 0 +DIHEdral Bda Ha H5 F4 0 6 0 +DIHEdral Bda Ha H5 F5 0 6 0 +DIHEdral Bda Ha H5 H0 0 6 0 +DIHEdral Bda Ha H5 H5 0 6 0 +DIHEdral Bda Ha H5 Hd 0 6 0 +DIHEdral Bda Ha H5 Ha 0 6 0 +DIHEdral Bda Ha H5 Hda 0 6 0 +DIHEdral Bda Ha H5 Bda 0 6 0 +DIHEdral Bda Ha H5 B0 0 6 0 +DIHEdral Bda Ha H5 Tda 0 6 0 +DIHEdral Bda Ha H5 T0 0 6 0 +DIHEdral Bda Ha H5 HP5 0 6 0 +DIHEdral Bda Ha H5 HP0 0 6 0 +DIHEdral Bda Ha H5 HPa 0 6 0 +DIHEdral Bda Ha Hd F4 0 6 0 +DIHEdral Bda Ha Hd F5 0 6 0 +DIHEdral Bda Ha Hd H0 0 6 0 +DIHEdral Bda Ha Hd H5 0 6 0 +DIHEdral Bda Ha Hd Hd 0 6 0 +DIHEdral Bda Ha Hd Ha 0 6 0 +DIHEdral Bda Ha Hd Hda 0 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6 0 +DIHEdral HPa F4 F4 Ha 0 6 0 +DIHEdral HPa F4 F4 Hda 0 6 0 +DIHEdral HPa F4 F4 Bda 0 6 0 +DIHEdral HPa F4 F4 B0 0 6 0 +DIHEdral HPa F4 F4 Tda 0 6 0 +DIHEdral HPa F4 F4 T0 0 6 0 +DIHEdral HPa F4 F4 HP5 0 6 0 +DIHEdral HPa F4 F4 HP0 0 6 0 +DIHEdral HPa F4 F4 HPa 0 6 0 +DIHEdral HPa F4 F5 F4 0 6 0 +DIHEdral HPa F4 F5 F5 0 6 0 +DIHEdral HPa F4 F5 H0 0 6 0 +DIHEdral HPa F4 F5 H5 0 6 0 +DIHEdral HPa F4 F5 Hd 0 6 0 +DIHEdral HPa F4 F5 Ha 0 6 0 +DIHEdral HPa F4 F5 Hda 0 6 0 +DIHEdral HPa F4 F5 Bda 0 6 0 +DIHEdral HPa F4 F5 B0 0 6 0 +DIHEdral HPa F4 F5 Tda 0 6 0 +DIHEdral HPa F4 F5 T0 0 6 0 +DIHEdral HPa F4 F5 HP5 0 6 0 +DIHEdral HPa F4 F5 HP0 0 6 0 +DIHEdral HPa F4 F5 HPa 0 6 0 +DIHEdral HPa F4 H0 F4 0 6 0 +DIHEdral HPa F4 H0 F5 0 6 0 +DIHEdral HPa F4 H0 H0 0 6 0 +DIHEdral HPa F4 H0 H5 0 6 0 +DIHEdral HPa F4 H0 Hd 0 6 0 +DIHEdral HPa F4 H0 Ha 0 6 0 +DIHEdral HPa F4 H0 Hda 0 6 0 +DIHEdral HPa F4 H0 Bda 0 6 0 +DIHEdral HPa F4 H0 B0 0 6 0 +DIHEdral HPa F4 H0 Tda 0 6 0 +DIHEdral HPa F4 H0 T0 0 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6 0 +DIHEdral HPa F4 Ha H5 0 6 0 +DIHEdral HPa F4 Ha Hd 0 6 0 +DIHEdral HPa F4 Ha Ha 0 6 0 +DIHEdral HPa F4 Ha Hda 0 6 0 +DIHEdral HPa F4 Ha Bda 0 6 0 +DIHEdral HPa F4 Ha B0 0 6 0 +DIHEdral HPa F4 Ha Tda 0 6 0 +DIHEdral HPa F4 Ha T0 0 6 0 +DIHEdral HPa F4 Ha HP5 0 6 0 +DIHEdral HPa F4 Ha HP0 0 6 0 +DIHEdral HPa F4 Ha HPa 0 6 0 +DIHEdral HPa F4 Hda F4 0 6 0 +DIHEdral HPa F4 Hda F5 0 6 0 +DIHEdral HPa F4 Hda H0 0 6 0 +DIHEdral HPa F4 Hda H5 0 6 0 +DIHEdral HPa F4 Hda Hd 0 6 0 +DIHEdral HPa F4 Hda Ha 0 6 0 +DIHEdral HPa F4 Hda Hda 0 6 0 +DIHEdral HPa F4 Hda Bda 0 6 0 +DIHEdral HPa F4 Hda B0 0 6 0 +DIHEdral HPa F4 Hda Tda 0 6 0 +DIHEdral HPa F4 Hda T0 0 6 0 +DIHEdral HPa F4 Hda HP5 0 6 0 +DIHEdral HPa F4 Hda HP0 0 6 0 +DIHEdral HPa F4 Hda HPa 0 6 0 +DIHEdral HPa F4 Bda F4 0 6 0 +DIHEdral HPa F4 Bda F5 0 6 0 +DIHEdral HPa F4 Bda H0 0 6 0 +DIHEdral HPa F4 Bda H5 0 6 0 +DIHEdral HPa F4 Bda Hd 0 6 0 +DIHEdral HPa F4 Bda Ha 0 6 0 +DIHEdral HPa F4 Bda Hda 0 6 0 +DIHEdral HPa F4 Bda Bda 0 6 0 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6 0 +DIHEdral HPa F5 H5 H0 0 6 0 +DIHEdral HPa F5 H5 H5 0 6 0 +DIHEdral HPa F5 H5 Hd 0 6 0 +DIHEdral HPa F5 H5 Ha 0 6 0 +DIHEdral HPa F5 H5 Hda 0 6 0 +DIHEdral HPa F5 H5 Bda 0 6 0 +DIHEdral HPa F5 H5 B0 0 6 0 +DIHEdral HPa F5 H5 Tda 0 6 0 +DIHEdral HPa F5 H5 T0 0 6 0 +DIHEdral HPa F5 H5 HP5 0 6 0 +DIHEdral HPa F5 H5 HP0 0 6 0 +DIHEdral HPa F5 H5 HPa 0 6 0 +DIHEdral HPa F5 Hd F4 0 6 0 +DIHEdral HPa F5 Hd F5 0 6 0 +DIHEdral HPa F5 Hd H0 0 6 0 +DIHEdral HPa F5 Hd H5 0 6 0 +DIHEdral HPa F5 Hd Hd 0 6 0 +DIHEdral HPa F5 Hd Ha 0 6 0 +DIHEdral HPa F5 Hd Hda 0 6 0 +DIHEdral HPa F5 Hd Bda 0 6 0 +DIHEdral HPa F5 Hd B0 0 6 0 +DIHEdral HPa F5 Hd Tda 0 6 0 +DIHEdral HPa F5 Hd T0 0 6 0 +DIHEdral HPa F5 Hd HP5 0 6 0 +DIHEdral HPa F5 Hd HP0 0 6 0 +DIHEdral HPa F5 Hd HPa 0 6 0 +DIHEdral HPa F5 Ha F4 0 6 0 +DIHEdral HPa F5 Ha F5 0 6 0 +DIHEdral HPa F5 Ha H0 0 6 0 +DIHEdral HPa F5 Ha H5 0 6 0 +DIHEdral HPa F5 Ha Hd 0 6 0 +DIHEdral HPa F5 Ha Ha 0 6 0 +DIHEdral HPa F5 Ha Hda 0 6 0 +DIHEdral HPa F5 Ha Bda 0 6 0 +DIHEdral HPa F5 Ha B0 0 6 0 +DIHEdral HPa F5 Ha Tda 0 6 0 +DIHEdral HPa F5 Ha T0 0 6 0 +DIHEdral HPa F5 Ha HP5 0 6 0 +DIHEdral HPa F5 Ha HP0 0 6 0 +DIHEdral HPa F5 Ha HPa 0 6 0 +DIHEdral HPa F5 Hda F4 0 6 0 +DIHEdral HPa F5 Hda F5 0 6 0 +DIHEdral HPa F5 Hda H0 0 6 0 +DIHEdral HPa F5 Hda H5 0 6 0 +DIHEdral HPa F5 Hda Hd 0 6 0 +DIHEdral HPa F5 Hda Ha 0 6 0 +DIHEdral HPa F5 Hda Hda 0 6 0 +DIHEdral HPa F5 Hda Bda 0 6 0 +DIHEdral HPa F5 Hda B0 0 6 0 +DIHEdral HPa F5 Hda Tda 0 6 0 +DIHEdral HPa F5 Hda T0 0 6 0 +DIHEdral HPa F5 Hda HP5 0 6 0 +DIHEdral HPa F5 Hda HP0 0 6 0 +DIHEdral HPa F5 Hda HPa 0 6 0 +DIHEdral HPa F5 Bda F4 0 6 0 +DIHEdral HPa F5 Bda F5 0 6 0 +DIHEdral HPa F5 Bda H0 0 6 0 +DIHEdral HPa F5 Bda H5 0 6 0 +DIHEdral HPa F5 Bda Hd 0 6 0 +DIHEdral HPa F5 Bda Ha 0 6 0 +DIHEdral HPa F5 Bda Hda 0 6 0 +DIHEdral HPa F5 Bda Bda 0 6 0 +DIHEdral HPa F5 Bda B0 0 6 0 +DIHEdral HPa F5 Bda Tda 0 6 0 +DIHEdral HPa F5 Bda T0 0 6 0 +DIHEdral HPa F5 Bda HP5 0 6 0 +DIHEdral HPa F5 Bda HP0 0 6 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HP0 Hda Tda 0 6 0 +DIHEdral HPa HP0 Hda T0 0 6 0 +DIHEdral HPa HP0 Bda F4 0 6 0 +DIHEdral HPa HP0 Bda F5 0 6 0 +DIHEdral HPa HP0 Bda H0 0 6 0 +DIHEdral HPa HP0 Bda H5 0 6 0 +DIHEdral HPa HP0 Bda Hd 0 6 0 +DIHEdral HPa HP0 Bda Ha 0 6 0 +DIHEdral HPa HP0 Bda Hda 0 6 0 +DIHEdral HPa HP0 Bda Bda 0 6 0 +DIHEdral HPa HP0 Bda B0 0 6 0 +DIHEdral HPa HP0 Bda Tda 0 6 0 +DIHEdral HPa HP0 Bda T0 0 6 0 +DIHEdral HPa HP0 Bda HP5 0 6 0 +DIHEdral HPa HP0 Bda HP0 0 6 0 +DIHEdral HPa HP0 Bda HPa 0 6 0 +DIHEdral HPa HP0 B0 F4 0 6 0 +DIHEdral HPa HP0 B0 F5 0 6 0 +DIHEdral HPa HP0 B0 H0 0 6 0 +DIHEdral HPa HP0 B0 H5 0 6 0 +DIHEdral HPa HP0 B0 Hd 0 6 0 +DIHEdral HPa HP0 B0 Ha 0 6 0 +DIHEdral HPa HP0 B0 Hda 0 6 0 +DIHEdral HPa HP0 B0 Bda 0 6 0 +DIHEdral HPa HP0 B0 B0 0 6 0 +DIHEdral HPa HP0 B0 Tda 0 6 0 +DIHEdral HPa HP0 B0 T0 0 6 0 +DIHEdral HPa HP0 B0 HP5 0 6 0 +DIHEdral HPa HP0 B0 HP0 0 6 0 +DIHEdral HPa HP0 B0 HPa 0 6 0 +DIHEdral HPa HP0 Tda F4 0 6 0 +DIHEdral HPa HP0 Tda F5 0 6 0 +DIHEdral HPa HP0 Tda H0 0 6 0 +DIHEdral HPa HP0 Tda H5 0 6 0 +DIHEdral HPa HP0 Tda Hd 0 6 0 +DIHEdral HPa HP0 Tda Ha 0 6 0 +DIHEdral HPa HP0 Tda Hda 0 6 0 +DIHEdral HPa HP0 Tda Bda 0 6 0 +DIHEdral HPa HP0 Tda B0 0 6 0 +DIHEdral HPa HP0 Tda Tda 0 6 0 +DIHEdral HPa HP0 Tda T0 0 6 0 +DIHEdral HPa HP0 Tda HP5 0 6 0 +DIHEdral HPa HP0 Tda HP0 0 6 0 +DIHEdral HPa HP0 Tda HPa 0 6 0 +DIHEdral HPa HP0 T0 F4 0 6 0 +DIHEdral HPa HP0 T0 F5 0 6 0 +DIHEdral HPa HP0 T0 H0 0 6 0 +DIHEdral HPa HP0 T0 H5 0 6 0 +DIHEdral HPa HP0 T0 Hd 0 6 0 +DIHEdral HPa HP0 T0 Ha 0 6 0 +DIHEdral HPa HP0 T0 Hda 0 6 0 +DIHEdral HPa HP0 T0 Bda 0 6 0 +DIHEdral HPa HP0 T0 B0 0 6 0 +DIHEdral HPa HP0 T0 Tda 0 6 0 +DIHEdral HPa HP0 T0 T0 0 6 0 +DIHEdral HPa HP0 T0 HP5 0 6 0 +DIHEdral HPa HP0 T0 HP0 0 6 0 +DIHEdral HPa HP0 T0 HPa 0 6 0 +DIHEdral HPa HP0 HP5 F4 0 6 0 +DIHEdral HPa HP0 HP5 F5 0 6 0 +DIHEdral HPa HP0 HP5 Bda 0 6 0 +DIHEdral HPa HP0 HP5 B0 0 6 0 +DIHEdral HPa HP0 HP5 Tda 0 6 0 +DIHEdral HPa HP0 HP5 T0 0 6 0 +DIHEdral HPa HP0 HP0 F4 0 6 0 +DIHEdral HPa HP0 HP0 F5 0 6 0 +DIHEdral HPa HP0 HP0 Bda 0 6 0 +DIHEdral HPa HP0 HP0 B0 0 6 0 +DIHEdral HPa HP0 HP0 Tda 0 6 0 +DIHEdral HPa HP0 HP0 T0 0 6 0 +DIHEdral HPa HP0 HPa F4 0 6 0 +DIHEdral HPa HP0 HPa F5 0 6 0 +DIHEdral HPa HP0 HPa Bda 0 6 0 +DIHEdral HPa HP0 HPa B0 0 6 0 +DIHEdral HPa HP0 HPa Tda 0 6 0 +DIHEdral HPa HP0 HPa T0 0 6 0 +DIHEdral HPa HPa F4 F4 0 6 0 +DIHEdral HPa HPa F4 F5 0 6 0 +DIHEdral HPa HPa F4 H0 0 6 0 +DIHEdral HPa HPa F4 H5 0 6 0 +DIHEdral HPa HPa F4 Hd 0 6 0 +DIHEdral HPa HPa F4 Ha 0 6 0 +DIHEdral HPa HPa F4 Hda 0 6 0 +DIHEdral HPa HPa F4 Bda 0 6 0 +DIHEdral HPa HPa F4 B0 0 6 0 +DIHEdral HPa HPa F4 Tda 0 6 0 +DIHEdral HPa HPa F4 T0 0 6 0 +DIHEdral HPa HPa F4 HP5 0 6 0 +DIHEdral HPa HPa F4 HP0 0 6 0 +DIHEdral HPa HPa F4 HPa 0 6 0 +DIHEdral HPa HPa F5 F4 0 6 0 +DIHEdral HPa HPa F5 F5 0 6 0 +DIHEdral HPa HPa F5 H0 0 6 0 +DIHEdral HPa HPa F5 H5 0 6 0 +DIHEdral HPa HPa F5 Hd 0 6 0 +DIHEdral HPa HPa F5 Ha 0 6 0 +DIHEdral HPa HPa F5 Hda 0 6 0 +DIHEdral HPa HPa F5 Bda 0 6 0 +DIHEdral HPa HPa F5 B0 0 6 0 +DIHEdral HPa HPa F5 Tda 0 6 0 +DIHEdral HPa HPa F5 T0 0 6 0 +DIHEdral HPa HPa F5 HP5 0 6 0 +DIHEdral HPa HPa F5 HP0 0 6 0 +DIHEdral HPa HPa F5 HPa 0 6 0 +DIHEdral HPa HPa H0 F4 0 6 0 +DIHEdral HPa HPa H0 F5 0 6 0 +DIHEdral HPa HPa H0 Bda 0 6 0 +DIHEdral HPa HPa H0 B0 0 6 0 +DIHEdral HPa HPa H0 Tda 0 6 0 +DIHEdral HPa HPa H0 T0 0 6 0 +DIHEdral HPa HPa H5 F4 0 6 0 +DIHEdral HPa HPa H5 F5 0 6 0 +DIHEdral HPa HPa H5 Bda 0 6 0 +DIHEdral HPa HPa H5 B0 0 6 0 +DIHEdral HPa HPa H5 Tda 0 6 0 +DIHEdral HPa HPa H5 T0 0 6 0 +DIHEdral HPa HPa Hd F4 0 6 0 +DIHEdral HPa HPa Hd F5 0 6 0 +DIHEdral HPa HPa Hd Bda 0 6 0 +DIHEdral HPa HPa Hd B0 0 6 0 +DIHEdral HPa HPa Hd Tda 0 6 0 +DIHEdral HPa HPa Hd T0 0 6 0 +DIHEdral HPa HPa Ha F4 0 6 0 +DIHEdral HPa HPa Ha F5 0 6 0 +DIHEdral HPa HPa Ha Bda 0 6 0 +DIHEdral HPa HPa Ha B0 0 6 0 +DIHEdral HPa HPa Ha Tda 0 6 0 +DIHEdral HPa HPa Ha T0 0 6 0 +DIHEdral HPa HPa Hda F4 0 6 0 +DIHEdral HPa HPa Hda F5 0 6 0 +DIHEdral HPa HPa Hda Bda 0 6 0 +DIHEdral HPa HPa Hda B0 0 6 0 +DIHEdral HPa HPa Hda Tda 0 6 0 +DIHEdral HPa HPa Hda T0 0 6 0 +DIHEdral HPa HPa Bda F4 0 6 0 +DIHEdral HPa HPa Bda F5 0 6 0 +DIHEdral HPa HPa Bda H0 0 6 0 +DIHEdral HPa HPa Bda H5 0 6 0 +DIHEdral HPa HPa Bda Hd 0 6 0 +DIHEdral HPa HPa Bda Ha 0 6 0 +DIHEdral HPa HPa Bda Hda 0 6 0 +DIHEdral HPa HPa Bda Bda 0 6 0 +DIHEdral HPa HPa Bda B0 0 6 0 +DIHEdral HPa HPa Bda Tda 0 6 0 +DIHEdral HPa HPa Bda T0 0 6 0 +DIHEdral HPa HPa Bda HP5 0 6 0 +DIHEdral HPa HPa Bda HP0 0 6 0 +DIHEdral HPa HPa Bda HPa 0 6 0 +DIHEdral HPa HPa B0 F4 0 6 0 +DIHEdral HPa HPa B0 F5 0 6 0 +DIHEdral HPa HPa B0 H0 0 6 0 +DIHEdral HPa HPa B0 H5 0 6 0 +DIHEdral HPa HPa B0 Hd 0 6 0 +DIHEdral HPa HPa B0 Ha 0 6 0 +DIHEdral HPa HPa B0 Hda 0 6 0 +DIHEdral HPa HPa B0 Bda 0 6 0 +DIHEdral HPa HPa B0 B0 0 6 0 +DIHEdral HPa HPa B0 Tda 0 6 0 +DIHEdral HPa HPa B0 T0 0 6 0 +DIHEdral HPa HPa B0 HP5 0 6 0 +DIHEdral HPa HPa B0 HP0 0 6 0 +DIHEdral HPa HPa B0 HPa 0 6 0 +DIHEdral HPa HPa Tda F4 0 6 0 +DIHEdral HPa HPa Tda F5 0 6 0 +DIHEdral HPa HPa Tda H0 0 6 0 +DIHEdral HPa HPa Tda H5 0 6 0 +DIHEdral HPa HPa Tda Hd 0 6 0 +DIHEdral HPa HPa Tda Ha 0 6 0 +DIHEdral HPa HPa Tda Hda 0 6 0 +DIHEdral HPa HPa Tda Bda 0 6 0 +DIHEdral HPa HPa Tda B0 0 6 0 +DIHEdral HPa HPa Tda Tda 0 6 0 +DIHEdral HPa HPa Tda T0 0 6 0 +DIHEdral HPa HPa Tda HP5 0 6 0 +DIHEdral HPa HPa Tda HP0 0 6 0 +DIHEdral HPa HPa Tda HPa 0 6 0 +DIHEdral HPa HPa T0 F4 0 6 0 +DIHEdral HPa HPa T0 F5 0 6 0 +DIHEdral HPa HPa T0 H0 0 6 0 +DIHEdral HPa HPa T0 H5 0 6 0 +DIHEdral HPa HPa T0 Hd 0 6 0 +DIHEdral HPa HPa T0 Ha 0 6 0 +DIHEdral HPa HPa T0 Hda 0 6 0 +DIHEdral HPa HPa T0 Bda 0 6 0 +DIHEdral HPa HPa T0 B0 0 6 0 +DIHEdral HPa HPa T0 Tda 0 6 0 +DIHEdral HPa HPa T0 T0 0 6 0 +DIHEdral HPa HPa T0 HP5 0 6 0 +DIHEdral HPa HPa T0 HP0 0 6 0 +DIHEdral HPa HPa T0 HPa 0 6 0 +DIHEdral HPa HPa HP5 F4 0 6 0 +DIHEdral HPa HPa HP5 F5 0 6 0 +DIHEdral HPa HPa HP5 Bda 0 6 0 +DIHEdral HPa HPa HP5 B0 0 6 0 +DIHEdral HPa HPa HP5 Tda 0 6 0 +DIHEdral HPa HPa HP5 T0 0 6 0 +DIHEdral HPa HPa HP0 F4 0 6 0 +DIHEdral HPa HPa HP0 F5 0 6 0 +DIHEdral HPa HPa HP0 Bda 0 6 0 +DIHEdral HPa HPa HP0 B0 0 6 0 +DIHEdral HPa HPa HP0 Tda 0 6 0 +DIHEdral HPa HPa HP0 T0 0 6 0 +DIHEdral HPa HPa HPa F4 0 6 0 +DIHEdral HPa HPa HPa F5 0 6 0 +DIHEdral HPa HPa HPa Bda 0 6 0 +DIHEdral HPa HPa HPa B0 0 6 0 +DIHEdral HPa HPa HPa Tda 0 6 0 +DIHEdral HPa HPa HPa T0 0 6 0 + +{* non-bonded parameters *} +! Adapted MARTINI Info +! +! levels of LJ interaction: +! kJ to kCal: mult by (1/4.178) +! +! (Kcal/mol) (a) +! O - supra attractive: (eps=1.340), s=4.7) +! I - attractive: (eps=1.197), s=4.7) +! II - almost attractive: (eps=1.077), s=4.7) +! III - semi attractive: (eps=0.957), s=4.7) +! IV - intermediate: (eps=0.838), s=4.7) +! V - almost intermediate: (eps=0.742), s=4.7) +! VI - semi repulsive: (eps=0.646), s=4.7) +! VII - almost repulsive: (eps=0.551), s=4.7) +! VIII - repulsive: (eps=0.479), s=4.7) +! IX - super repulsive: (eps=0.479), s=6.2) +! +! RINGS: for ring-ring interactions eps is reduced to 75%, sigma=4.3 +! +! eps sigma eps(1:4) sigma(1:4) +! (kcal/mol) (A) (kcal/mol) (A) +! ---------------------------------------------- +! Self-terms BACKBONE (14) +NONBonded F5 1.340 4.7 1.340 4.7 ! supra attractive +NONBONded H0 1.340 4.7 1.340 4.7 ! supra attractive +NONBONded Hd 1.340 4.7 1.340 4.7 ! supra attractive +NONBONded Ha 1.340 4.7 1.340 4.7 ! supra attractive +NONBONded Hda 1.340 4.7 1.340 4.7 ! supra attractive +NONBONded Bda 1.340 4.7 1.340 4.7 ! supra attractive +NONBONded Tda 1.340 4.7 1.340 4.7 ! supra attractive +NONBONded F4 1.197 4.7 1.197 4.7 ! attractive +NONBONded H5 1.197 4.7 1.197 4.7 ! attractive +NONBONded HP5 1.197 4.7 1.197 4.7 ! attractive +NONBONded HP0 1.197 4.7 1.197 4.7 ! attractive +NONBONded HPa 1.197 4.7 1.197 4.7 ! attractive +NONBONded B0 1.197 4.7 1.197 4.7 ! attractive +NONBONded T0 1.197 4.7 1.197 4.7 ! attractive +! +! Self-terms SIDECHAIN ring-ring (8) +NONBONded FC5 0.628 4.3 0.628 4.3 ! intermediate (ring) +NONBONded SC5 0.628 4.3 0.628 4.3 ! intermediate (ring) +NONBONded YC4 0.628 4.3 0.628 4.3 ! intermediate (ring) +NONBONded SC4 0.628 4.3 0.628 4.3 ! intermediate (ring) +NONBONded HC4 0.628 4.3 0.628 4.3 ! intermediate (ring) +NONBONded WC4 0.628 4.3 0.628 4.3 ! intermediate (ring) +NONBONded SP1 0.807 4.3 0.807 4.3 ! almost attractive (ring) +NONBONded SNd 0.717 4.3 0.717 4.3 ! semi attractive (ring) +! +! self-terms SIDECHAIN (17) +NONBONded RN0 0.838 4.7 0.838 4.7 ! intermediate +NONBONded AQd 0.838 4.7 0.838 4.7 ! intermediate +NONBONded Nda 1.077 4.7 1.077 4.7 ! almost attractive +NONBONded DQa 0.838 4.7 0.838 4.7 ! intermediate +NONBONded C5 0.838 4.7 0.838 4.7 ! intermediate +NONBONded QNda 1.077 4.7 1.077 4.7 ! almost attractive +NONBONded Qa 0.838 4.7 0.838 4.7 ! intermediate +NONBONded AC1 0.838 4.7 0.838 4.7 ! intermediate +NONBONded LC1 0.838 4.7 0.838 4.7 ! intermediate +NONBONded KC3 0.838 4.7 0.838 4.7 ! intermediate +NONBONded KQd 0.838 4.7 0.838 4.7 ! intermediate +NONBONded MC5 0.838 4.7 0.838 4.7 ! intermediate +NONBONded PC3 0.838 4.7 0.838 4.7 ! intermediate +NONBONded SN0 0.838 4.7 0.838 4.7 ! intermediate +NONBONded TNda 1.077 4.7 1.077 4.7 ! almost attractive +NONBONded AC2 0.838 4.7 0.838 4.7 ! intermediate +NONBONded SCd 0.000 0.0 0.000 0.0 ! no LJ interaction (fake bead) + +! cross-terms: important at least for ring particles +! Not sigma and eps anymore, but A & B +! A = 4 * sigma^12 * eps +! B = 4 * sigma^6 * eps +! (A) (B) +! O - supra attractive: (622786349.464) (57776.594) +! I - attractive: (556324821.126) (51610.882) +! II - almost attractive: (500552909.233) (46436.859) +! III - semi attractive: (444780997.341) (41262.836) +! IV - intermediate: (389473851.381) (36131.929) +! V - almost intermediate: (344856321.867) (31992.711) +! VI - semi repulsive: (300238792.354) (27853.492) +! VII - almost repulsive: (256086028.772) (23886.741) +! VIII - repulsive: (222622881.637) (20652.976) +! +! RINGS: for ring-ring interactions eps is reduced to 75%, sigma=4.3 +! +! O r - supra attractive: (160637715.805) (25411.879) ! ring +! I r - attractive: (143495034.193) (22700.014) ! ring +! II r - almost attractive: (129109567.106) (20424.324) ! ring +! III r - semi attractive: (114724100.019) (18148.633) ! ring +! IV r - intermediate: (100458511.824) (15891.906) ! ring +! V r - almost intermediate: (88950138.154) (14071.354) ! ring +! VI r - semi repulsive: (77441764.485) (12250.801) ! ring +! VII r - almost repulsive: (66053269.707) (10449.213) ! ring +! VIIIr - repulsive: (57421989.455) (9026.906) ! ring +! -------------------------------------------------------------------- +! +! BACKBONE BEADS +! +NBFIx F5 H0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F5 Hd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F5 Ha 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F5 Hda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F5 Bda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F5 Tda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F5 F4 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F5 H5 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F5 HP5 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F5 HP0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F5 HPa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F5 B0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F5 T0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F5 FC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx F5 SC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx F5 YC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx F5 SC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx F5 HC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx F5 WC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx F5 SP1 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F5 SNd 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx F5 RN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx F5 AQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F5 Nda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx F5 DQa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F5 C5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx F5 QNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx F5 Qa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F5 AC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx F5 LC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx F5 KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx F5 KQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F5 MC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx F5 PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx F5 SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx F5 TNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx F5 AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +NBFIx H0 Hd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H0 Ha 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H0 Hda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H0 Bda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H0 Tda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H0 F4 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H0 H5 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H0 HP5 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H0 HP0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H0 HPa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H0 B0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H0 T0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H0 FC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx H0 SC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx H0 YC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx H0 SC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx H0 HC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx H0 WC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx H0 SP1 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H0 SNd 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx H0 RN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx H0 AQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H0 Nda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx H0 DQa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H0 C5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx H0 QNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx H0 Qa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H0 AC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx H0 LC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx H0 KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx H0 KQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H0 MC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx H0 PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx H0 SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx H0 TNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx H0 AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +NBFIx Hd Ha 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hd Hda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hd Bda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hd Tda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hd F4 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hd H5 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hd HP5 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hd HP0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hd HPa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hd B0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hd T0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hd FC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Hd SC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Hd YC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Hd SC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Hd HC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Hd WC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Hd SP1 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hd SNd 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Hd RN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx Hd AQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hd Nda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Hd DQa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hd C5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Hd QNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Hd Qa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hd AC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx Hd LC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx Hd KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Hd KQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hd MC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Hd PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Hd SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx Hd TNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Hd AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +NBFIx Ha Hda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Ha Bda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Ha Tda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Ha F4 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Ha H5 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Ha HP5 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Ha HP0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Ha HPa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Ha B0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Ha T0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Ha FC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Ha SC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Ha YC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Ha SC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Ha HC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Ha WC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Ha SP1 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Ha SNd 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Ha RN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx Ha AQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Ha Nda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Ha DQa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Ha C5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Ha QNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Ha Qa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Ha AC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx Ha LC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx Ha KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Ha KQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Ha MC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Ha PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Ha SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx Ha TNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Ha AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +NBFIx Hda Bda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hda Tda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hda F4 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hda H5 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hda HP5 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hda HP0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hda HPa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hda B0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hda T0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hda FC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Hda SC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Hda YC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Hda SC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Hda HC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Hda WC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Hda SP1 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hda SNd 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Hda RN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx Hda AQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hda Nda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Hda DQa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hda C5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Hda QNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Hda Qa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hda AC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx Hda LC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx Hda KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Hda KQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Hda MC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Hda PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Hda SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx Hda TNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Hda AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +NBFIx Bda Tda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Bda F4 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Bda H5 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Bda HP5 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Bda HP0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Bda HPa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Bda B0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Bda T0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Bda FC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Bda SC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Bda YC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Bda SC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Bda HC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Bda WC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Bda SP1 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Bda SNd 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Bda RN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx Bda AQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Bda Nda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Bda DQa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Bda C5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Bda QNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Bda Qa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Bda AC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx Bda LC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx Bda KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Bda KQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Bda MC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Bda PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Bda SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx Bda TNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Bda AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +NBFIx Tda F4 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Tda H5 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Tda HP5 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Tda HP0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Tda HPa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Tda B0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Tda T0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Tda FC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Tda SC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Tda YC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Tda SC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Tda HC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Tda WC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Tda SP1 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Tda SNd 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Tda RN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx Tda AQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Tda Nda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Tda DQa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Tda C5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Tda QNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Tda Qa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Tda AC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx Tda LC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx Tda KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Tda KQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Tda MC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Tda PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Tda SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx Tda TNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx Tda AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +NBFIx F4 H5 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F4 HP5 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F4 HP0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F4 HPa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F4 B0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F4 T0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F4 FC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx F4 SC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx F4 YC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx F4 SC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx F4 HC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx F4 WC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx F4 SP1 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F4 SNd 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx F4 RN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx F4 AQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F4 Nda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx F4 DQa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F4 C5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx F4 QNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx F4 Qa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F4 AC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx F4 LC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx F4 KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx F4 KQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx F4 MC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx F4 PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx F4 SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx F4 TNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx F4 AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +NBFIx H5 HP5 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H5 HP0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H5 HPa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H5 B0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H5 T0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H5 FC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx H5 SC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx H5 YC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx H5 SC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx H5 HC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx H5 WC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx H5 SP1 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H5 SNd 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx H5 RN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx H5 AQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H5 Nda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx H5 DQa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H5 C5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx H5 QNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx H5 Qa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H5 AC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx H5 LC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx H5 KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx H5 KQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx H5 MC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx H5 PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx H5 SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx H5 TNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx H5 AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +NBFIx HP5 HP0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HP5 HPa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HP5 B0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HP5 T0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HP5 FC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx HP5 SC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx HP5 YC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx HP5 SC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx HP5 HC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx HP5 WC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx HP5 SP1 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HP5 SNd 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx HP5 RN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx HP5 AQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HP5 Nda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx HP5 DQa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HP5 C5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx HP5 QNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx HP5 Qa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HP5 AC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx HP5 LC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx HP5 KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx HP5 KQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HP5 MC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx HP5 PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx HP5 SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx HP5 TNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx HP5 AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +NBFIx HP0 HPa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HP0 B0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HP0 T0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HP0 FC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx HP0 SC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx HP0 YC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx HP0 SC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx HP0 HC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx HP0 WC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx HP0 SP1 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HP0 SNd 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx HP0 RN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx HP0 AQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HP0 Nda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx HP0 DQa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HP0 C5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx HP0 QNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx HP0 Qa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HP0 AC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx HP0 LC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx HP0 KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx HP0 KQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HP0 MC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx HP0 PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx HP0 SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx HP0 TNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx HP0 AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +NBFIx HPa B0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HPa T0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HPa FC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx HPa SC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx HPa YC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx HPa SC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx HPa HC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx HPa WC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx HPa SP1 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HPa SNd 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx HPa RN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx HPa AQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HPa Nda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx HPa DQa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HPa C5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx HPa QNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx HPa Qa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HPa AC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx HPa LC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx HPa KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx HPa KQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx HPa MC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx HPa PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx HPa SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx HPa TNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx HPa AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +NBFIx B0 T0 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx B0 FC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx B0 SC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx B0 YC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx B0 SC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx B0 HC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx B0 WC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx B0 SP1 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx B0 SNd 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx B0 RN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx B0 AQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx B0 Nda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx B0 DQa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx B0 C5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx B0 QNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx B0 Qa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx B0 AC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx B0 LC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx B0 KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx B0 KQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx B0 MC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx B0 PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx B0 SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx B0 TNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx B0 AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +NBFIx T0 FC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx T0 SC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx T0 YC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx T0 SC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx T0 HC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx T0 WC4 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx T0 SP1 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx T0 SNd 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx T0 RN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx T0 AQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx T0 Nda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx T0 DQa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx T0 C5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx T0 QNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx T0 Qa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx T0 AC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx T0 LC1 222622881.637 20652.976 222622881.637 20652.976 ! repulsive +NBFIx T0 KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx T0 KQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx T0 MC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx T0 PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx T0 SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx T0 TNda 556324821.126 51610.882 556324821.126 51610.882 ! attractive +NBFIx T0 AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +! SIDE CHAIN BEADS. NO RING-RING +! +NBFIx RN0 AQd 444780997.341 41262.836 444780997.341 41262.836 ! semi attractive +NBFIx RN0 Nda 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx RN0 DQa 444780997.341 41262.836 444780997.341 41262.836 ! semi attractive +NBFIx RN0 C5 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx RN0 QNda 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx RN0 Qa 444780997.341 41262.836 444780997.341 41262.836 ! semi attractive +NBFIx RN0 AC1 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx RN0 LC1 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx RN0 KC3 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx RN0 KQd 444780997.341 41262.836 444780997.341 41262.836 ! semi attractive +NBFIx RN0 MC5 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx RN0 PC3 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx RN0 SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx RN0 TNda 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx RN0 AC2 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +! +NBFIx AQd Nda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx AQd DQa 444780997.341 41262.836 444780997.341 41262.836 ! semi attractive +NBFIx AQd C5 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx AQd QNda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx AQd Qa 444780997.341 41262.836 444780997.341 41262.836 ! semi attractive +NBFIx AQd AC1 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +NBFIx AQd LC1 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +NBFIx AQd KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx AQd KQd 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx AQd MC5 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx AQd PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx AQd SN0 444780997.341 41262.836 444780997.341 41262.836 ! semi attractive +NBFIx AQd TNda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx AQd AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +NBFIx Nda DQa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Nda C5 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx Nda QNda 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Nda Qa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Nda AC1 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Nda LC1 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Nda KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Nda KQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Nda MC5 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx Nda PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Nda SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx Nda TNda 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx Nda AC2 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +! +NBFIx DQa C5 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx DQa QNda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx DQa Qa 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx DQa AC1 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +NBFIx DQa LC1 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +NBFIx DQa KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx DQa KQd 444780997.341 41262.836 444780997.341 41262.836 ! semi attractive +NBFIx DQa MC5 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx DQa PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx DQa SN0 444780997.341 41262.836 444780997.341 41262.836 ! semi attractive +NBFIx DQa TNda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx DQa AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +NBFIx C5 QNda 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx C5 Qa 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx C5 AC1 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx C5 LC1 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx C5 KC3 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx C5 KQd 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx C5 MC5 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx C5 PC3 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx C5 SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx C5 TNda 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx C5 AC2 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +! +NBFIx QNda Qa 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx QNda AC1 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx QNda LC1 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx QNda KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx QNda KQd 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx QNda MC5 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx QNda PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx QNda SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx QNda TNda 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx QNda AC2 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +! +NBFIx Qa AC1 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +NBFIx Qa LC1 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +NBFIx Qa KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Qa KQd 444780997.341 41262.836 444780997.341 41262.836 ! semi attractive +NBFIx Qa MC5 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx Qa PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx Qa SN0 444780997.341 41262.836 444780997.341 41262.836 ! semi attractive +NBFIx Qa TNda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx Qa AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +NBFIx AC1 LC1 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx AC1 KC3 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx AC1 KQd 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +NBFIx AC1 MC5 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +NBFIx AC1 PC3 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx AC1 SN0 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx AC1 TNda 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx AC1 AC2 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +! +NBFIx LC1 KC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx LC1 KQd 444780997.341 41262.836 444780997.341 41262.836 ! semi attractive +NBFIx LC1 MC5 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx LC1 PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx LC1 SN0 444780997.341 41262.836 444780997.341 41262.836 ! semi attractive +NBFIx LC1 TNda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx LC1 AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +NBFIx KC3 KQd 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx KC3 MC5 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx KC3 PC3 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx KC3 SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx KC3 TNda 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx KC3 AC2 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +! +NBFIx KQd MC5 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx KQd PC3 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx KQd SN0 444780997.341 41262.836 444780997.341 41262.836 ! semi attractive +NBFIx KQd TNda 622786349.464 57776.594 622786349.464 57776.594 ! supra attractive +NBFIx KQd AC2 256086028.772 23886.741 256086028.772 23886.741 ! almost repulsive +! +NBFIx MC5 PC3 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx MC5 SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx MC5 TNda 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx MC5 AC2 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +! +NBFIx PC3 SN0 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx PC3 TNda 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +NBFIx PC3 AC2 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +! +NBFIx SN0 TNda 389473851.381 36131.929 389473851.381 36131.929 ! intermediate +NBFIx SN0 AC2 344856321.867 31992.711 344856321.867 31992.711 ! almost intermediate +! +NBFIx TNda AC2 300238792.354 27853.492 300238792.354 27853.492 ! semi repulsive +! +! SIDE CHAIN BEADS. RING-RING +! +NBFIx FC5 SC5 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx FC5 YC4 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx FC5 SC4 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx FC5 SP1 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx FC5 HC4 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx FC5 WC4 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx FC5 SNd 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +! +NBFIx SC5 YC4 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx SC5 SC4 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx SC5 SP1 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx SC5 HC4 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx SC5 WC4 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx SC5 SNd 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +! +NBFIx YC4 SC4 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx YC4 SP1 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx YC4 HC4 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx YC4 WC4 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx YC4 SNd 88950138.154 14071.354 88950138.154 14071.354 ! almost intermediate (ring) +! +NBFIx SC4 SP1 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx SC4 HC4 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx SC4 WC4 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx SC4 SNd 88950138.154 14071.354 88950138.154 14071.354 ! almost intermediate (ring) +! +NBFIx SP1 HC4 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx SP1 WC4 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx SP1 SNd 129109567.106 20424.324 129109567.106 20424.324 ! almost attractive (ring) +! +NBFIx HC4 WC4 100458511.824 15891.906 100458511.824 15891.906 ! intermediate (ring) +NBFIx HC4 SNd 88950138.154 14071.354 88950138.154 14071.354 ! almost intermediate (ring) +! +NBFIx WC4 SNd 88950138.154 14071.354 88950138.154 14071.354 ! almost intermediate (ring) +! +set message=$old_message echo=$old_echo end diff --git a/src/haddock/cns/toppar/protein-CG-Martini-2-2.top b/src/haddock/cns/toppar/protein-CG-Martini-2-2.top new file mode 100644 index 000000000..7199f1eee --- /dev/null +++ b/src/haddock/cns/toppar/protein-CG-Martini-2-2.top @@ -0,0 +1,520 @@ +! Topology file based on Martinize.py CG script version 2.2p +! Author: Jorge Roel, OCT-2017 + +set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) +set message=off echo=off end + +checkversion 1.3 + +autogenerate + angles=false + dihedrals=false +end + +{* PROTEIN default masses *} +! Backbone types +MASS F4 72.00 +MASS F5 72.00 +MASS Tda 72.00 +MASS T0 72.00 +MASS Bda 72.00 +MASS B0 72.00 +MASS H0 72.00 +MASS H5 72.00 +MASS Hd 72.00 +MASS Ha 72.00 +MASS HPa 72.00 +MASS HP0 72.00 +MASS HP5 72.00 +MASS Hda 72.00 +! Side chain types +MASS AQd 45.00 +MASS DQa 45.00 +MASS C5 45.00 +MASS Qa 45.00 +MASS HC4 45.00 +MASS SP1 45.00 +MASS LC1 45.00 +MASS KQd 45.00 +MASS MC5 45.00 +MASS FC5 45.00 +MASS SC5 45.00 +MASS WC4 45.00 +MASS SNd 45.00 +MASS YC4 45.00 +MASS SC4 45.00 +MASS HC4 45.00 +MASS PC3 45.00 +MASS AC1 45.00 +MASS AC2 45.00 +! Special side chain beads +MASS RN0 72.00 +MASS Nda 45.00 +MASS QNda 45.00 +MASS KC3 72.00 +MASS SN0 45.00 +MASS TNda 45.00 +! Polarizable artificial bead +MASS SCd 36.00 + +RESIdue ALA + GROUp + ATOM BB type=F4 charge=0.000 end +END + + +RESIdue ARG + GROUPp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=RN0 charge=0.00 end + ATOM SC2 type=AQd charge=0.00 end + ATOM SCD1 type=SCd charge=1.00 end + + BOND BB SC1 + BOND SC1 SC2 + BOND SC2 SCD1 + + ANGLE BB SC1 SC2 +END + + +RESIdue ASN + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=Nda charge=0.00 end + ATOM SCD1 type=SCd charge=+0.46 end + ATOM SCD2 type=SCd charge=-0.46 end + + BOND BB SC1 + BOND SC1 SCD1 + BOND SC1 SCD2 + BOND SCD1 SCD2 +END + + +RESIdue ASP + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=DQa charge=0.00 end + ATOM SCD1 type=SCd charge=-1.00 end + + BOND BB SC1 + BOND SC1 SCD1 +END + + +RESIdue CYS + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=C5 charge=0.00 end + + BOND BB SC1 +END + + +RESIdue GLN + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=QNda charge=0.00 end + ATOM SCD1 type=SCd charge=+0.46 end + ATOM SCD2 type=SCd charge=-0.46 end + + BOND BB SC1 + BOND SC1 SCD1 + BOND SC1 SCD2 + BOND SCD1 SCD2 +END + +RESIdue GLU + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=Qa charge=0.00 end + ATOM SCD1 type=SCd charge=-1.00 end + + BOND BB SC1 + BOND SC1 SCD1 +END + + +RESIdue GLY + GROUp + ATOM BB type=F5 charge=0.00 end +END + + +RESIdue NEP + GROUp + ATOM BB type=F5 charge=0.000 end + ATOM SC1 type=HC4 charge=0.000 end + ATOM SC2 type=SP1 charge=-0.500 end + ATOM SC3 type=SP1 charge=-0.500 end + + BOND BB SC1 + BOND SC1 SC2 + BOND SC1 SC3 + BOND SC2 SC3 + + DIHEdral BB SC2 SC3 SC1 + + ANGLE BB SC1 SC2 + ANGLE BB SC1 SC3 +END + + +RESIdue HIS + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=HC4 charge=0.00 end + ATOM SC2 type=SP1 charge=0.00 end + ATOM SC3 type=SP1 charge=0.00 end + + BOND BB SC1 + BOND SC1 SC2 + BOND SC1 SC3 + BOND SC2 SC3 + + DIHEdral BB SC2 SC3 SC1 + + ANGLE BB SC1 SC2 + ANGLE BB SC1 SC3 +END + + +RESIdue ILE + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=AC1 charge=0.00 end + + BOND BB SC1 +END + + +RESIdue LEU + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=LC1 charge=0.00 end + + BOND BB SC1 +END + + +RESIdue LYS + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=KC3 charge=0.00 end + ATOM SC2 type=KQd charge=0.00 end + ATOM SCD1 type=SCd charge=1.00 end + + BOND BB SC1 + BOND SC1 SC2 + BOND SC2 SCD1 + + ANGLE BB SC1 SC2 +END + +RESIdue MET + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=MC5 charge=0.00 end + + BOND BB SC1 +END + + +RESIdue PHE + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=FC5 charge=0.00 end + ATOM SC2 type=SC5 charge=0.00 end + ATOM SC3 type=SC5 charge=0.00 end + + BOND BB SC1 + BOND SC1 SC2 + BOND SC1 SC3 + BOND SC2 SC3 + + DIHEdral BB SC2 SC3 SC1 + + ANGLE BB SC1 SC2 + ANGLE BB SC1 SC3 +END + + +RESIdue PRO + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=PC3 charge=0.00 end + + BOND BB SC1 +END + + +RESIdue SER + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=SN0 charge=0.00 end + ATOM SCD1 type=SCd charge=+0.40 end + ATOM SCD2 type=SCd charge=-0.40 end + + BOND BB SC1 + BOND SC1 SCD1 + BOND SC1 SCD2 + BOND SCD1 SCD2 +END + +RESIdue THR + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=TNda charge=0.00 end + ATOM SCD1 type=SCd charge=+0.31 end + ATOM SCD2 type=SCd charge=-0.31 end + + BOND BB SC1 + BOND SC1 SCD1 + BOND SC1 SCD2 + BOND SCD1 SCD2 +END + + +RESIdue TRP + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=WC4 charge=0.00 end + ATOM SC2 type=SNd charge=0.00 end + ATOM SC3 type=SC5 charge=0.00 end + ATOM SC4 type SC5 charge=0.00 end + + BOND BB SC1 + BOND SC1 SC2 + BOND SC1 SC3 + BOND SC2 SC3 + BOND SC2 SC4 + BOND SC3 SC4 + + DIHEdral BB SC2 SC3 SC1 + DIHEdral SC1 SC2 SC4 SC3 + + ANGLE BB SC1 SC2 + ANGLE BB SC1 SC3 +END + + +RESIdue TYR + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=YC4 charge=0.00 end + ATOM SC2 type=SC4 charge=0.00 end + ATOM SC3 type=SP1 charge=0.00 end + + BOND BB SC1 + BOND SC1 SC2 + BOND SC1 SC3 + BOND SC2 SC3 + + DIHEdral BB SC2 SC3 SC1 + + ANGLE BB SC1 SC2 + ANGLE BB SC1 SC3 +END + + +RESIdue VAL + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=AC2 charge=0.00 end + + BOND BB SC1 +END + + +!------------------------------------------------------------------ + +PRESidue PTY1 + MODIFY ATOM BB TYPE=F5 END +END + + +PRESidue PTA1 + MODIFY ATOM BB TYPE=F4 END +END + + +PRESidue PTP1 + MODIFY ATOM BB TYPE=F4 END +END + + +PRESidue PTH1 + MODIFY ATOM BB TYPE=F4 END +END + + +PRESidue PTY2 + MODIFY ATOM BB TYPE=F5 END +END + + +PRESidue PTA2 + MODIFY ATOM BB TYPE=F4 END +END + + +PRESidue PTP2 + MODIFY ATOM BB TYPE=F4 END +END + + +PRESidue PTH2 + MODIFY ATOM BB TYPE=F4 END +END + + +PRESidue PTY3 + MODIFY ATOM BB TYPE=H0 END +END + + +PRESidue PTA3 + MODIFY ATOM BB TYPE=H5 END +END + + +PRESidue PTP3 + MODIFY ATOM BB TYPE=HP5 END +END + + +PRESidue PTH3 + MODIFY ATOM BB TYPE=H5 END +END + + +PRESidue PTY4 + MODIFY ATOM BB TYPE=Hd END +END + + +PRESidue PTA4 + MODIFY ATOM BB TYPE=H0 END +END + + +PRESidue PTP4 + MODIFY ATOM BB TYPE=HP0 END +END + + +PRESidue PTH4 + MODIFY ATOM BB TYPE=H5 END +END + + +PRESidue PTY5 + MODIFY ATOM BB TYPE=Ha END +END + + +PRESidue PTA5 + MODIFY ATOM BB TYPE=H0 END +END + + +PRESidue PTP5 + MODIFY ATOM BB TYPE=HPa END +END + + +PRESidue PTH5 + MODIFY ATOM BB TYPE=H5 END +END + + +PRESidue PTY6 + MODIFY ATOM BB TYPE=Hda END +END + + +PRESidue PTA6 + MODIFY ATOM BB TYPE=H0 END +END + + +PRESidue PTP6 + MODIFY ATOM BB TYPE=HP0 END +END + + +PRESidue PTH6 + MODIFY ATOM BB TYPE=H5 END +END + +PRESidue PTY7 + MODIFY ATOM BB TYPE=Bda END +END + + +PRESidue PTA7 + MODIFY ATOM BB TYPE=B0 END +END + + +PRESidue PTP7 + MODIFY ATOM BB TYPE=B0 END +END + + +PRESidue PTH7 + MODIFY ATOM BB TYPE=B0 END +END + + +PRESidue PTY8 + MODIFY ATOM BB TYPE=Tda END +END + + +PRESidue PTA8 + MODIFY ATOM BB TYPE=T0 END +END + + +PRESidue PTP8 + MODIFY ATOM BB TYPE=T0 END +END + + +PRESidue PTH8 + MODIFY ATOM BB TYPE=T0 END +END + + +PRESidue PTY9 + MODIFY ATOM BB TYPE=F5 END +END + + +PRESidue PTA9 + MODIFY ATOM BB TYPE=F4 END +END + + +PRESidue PTP9 + MODIFY ATOM BB TYPE=F4 END +END + + +PRESidue PTH9 + MODIFY ATOM BB TYPE=F4 END +END + +PRESidue PEPT ! PEPTide bond link, for all + ! "*(-) - PEPT - (+)*: + add bond -BB +BB +END + +PRESidue DCGP + ! Delete bonds that are too long to exist + DELETE BOND -BB +BB +END {DCGP} + +set message=$old_message echo=$old_echo end diff --git a/src/haddock/cns/toppar/protein-CG-Martini.link b/src/haddock/cns/toppar/protein-CG-Martini.link new file mode 100644 index 000000000..05853e43e --- /dev/null +++ b/src/haddock/cns/toppar/protein-CG-Martini.link @@ -0,0 +1,1615 @@ +remarks file toppar/protein-CG-Martin.link +remarks +remarks this is a macro to define standard protein peptide bonds + + +set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) +set message=off echo=off end + +checkversion 1.3 + +link pept head - GLY tail + PRO end +link pept head - GLY tail + HYP end +link pept head - GLY tail + GLY end + +{ special link to GLY} +link pept head - ACE tail + GLY end +link pept head - ALA tail + GLY end +link pept head - CYS tail + GLY end +link pept head - CYM tail + GLY end +link pept head - CYF tail + GLY end +link pept head - CSP tail + GLY end +link pept head - ASP tail + GLY end +link pept head - ASH tail + GLY end +link pept head - GLU tail + GLY end +link pept head - GLH tail + GLY end +link pept head - PHE tail + GLY end +link pept head - HIS tail + GLY end +link pept head - NEP tail + GLY end +link pept head - ILE tail + GLY end +link pept head - LYS tail + GLY end +link pept head - ALY tail + GLY end +link pept head - MLY tail + GLY end +link pept head - MLZ tail + GLY end +link pept head - M3L tail + GLY end +link pept head - LEU tail + GLY end +link pept head - MET tail + GLY end +link pept head - MSE tail + GLY end ! +link pept head - ASN tail + GLY end +link pept head - PRO tail + GLY end +link pept head - GLN tail + GLY end +link pept head - ARG tail + GLY end +link pept head - SER tail + GLY end +link pept head - SEP tail + GLY end +link pept head - THR tail + GLY end +link pept head - THP tail + GLY end +link pept head - TOP tail + GLY end +link pept head - VAL tail + GLY end +link pept head - TRP tail + GLY end +link pept head - TYR tail + GLY end +link pept head - TYP tail + GLY end +link pept head - TYS tail + GLY end +link pept head - HYP tail + GLY end + +{ special link from GLY} +link pept head - GLY tail + ALA end +link pept head - GLY tail + CYS end +link pept head - GLY tail + CYM end +link pept head - GLY tail + CYF end +link pept head - GLY tail + CSP end +link pept head - GLY tail + ASP end +link pept head - GLY tail + ASH end +link pept head - GLY tail + GLU end +link pept head - GLY tail + GLH end +link pept head - GLY tail + PHE end +link pept head - GLY tail + HIS end +link pept head - GLY tail + NEP end +link pept head - GLY tail + ILE end +link pept head - GLY tail + LYS end +link pept head - GLY tail + ALY end +link pept head - GLY tail + MLY end +link pept head - GLY tail + MLZ end +link pept head - GLY tail + M3L end +link pept head - GLY tail + LEU end +link pept head - GLY tail + MET end +link pept head - GLY tail + MSE end +link pept head - GLY tail + ASN end +link pept head - GLY tail + PRO end +link pept head - GLY tail + GLN end +link pept head - GLY tail + ARG end +link pept head - GLY tail + SER end +link pept head - GLY tail + SEP end +link pept head - GLY tail + THR end +link pept head - GLY tail + THP end +link pept head - GLY tail + TOP end +link pept head - GLY tail + VAL end +link pept head - GLY tail + TRP end +link pept head - GLY tail + TYR end +link pept head - GLY tail + TYP end +link pept head - GLY tail + TYS end +link pept head - GLY tail + HYP end +link pept head - GLY tail + CTN end + +{ special link to PRO and HYP} +link pept head - ACE tail + PRO end +link pept head - ALA tail + PRO end +link pept head - CYS tail + PRO end +link pept head - CYM tail + PRO end +link pept head - CYF tail + PRO end +link pept head - CSP tail + PRO end +link pept head - ASP tail + PRO end +link pept head - ASH tail + PRO end +link pept head - GLU tail + PRO end +link pept head - GLH tail + PRO end +link pept head - PHE tail + PRO end +link pept head - HIS tail + PRO end +link pept head - NEP tail + PRO end +link pept head - ILE tail + PRO end +link pept head - LYS tail + PRO end +link pept head - ALY tail + PRO end +link pept head - MLY tail + PRO end +link pept head - MLZ tail + PRO end +link pept head - M3L tail + PRO end +link pept head - LEU tail + PRO end +link pept head - MET tail + PRO end +link pept head - MSE tail + PRO end +link pept head - ASN tail + PRO end +link pept head - PRO tail + PRO end +link pept head - GLN tail + PRO end +link pept head - ARG tail + PRO end +link pept head - SER tail + PRO end +link pept head - SEP tail + PRO end +link pept head - THR tail + PRO end +link pept head - THP tail + PRO end +link pept head - TOP tail + PRO end +link pept head - VAL tail + PRO end +link pept head - TRP tail + PRO end +link pept head - TYR tail + PRO end +link pept head - TYP tail + PRO end +link pept head - TYS tail + PRO end +link pept head - HYP tail + PRO end + +{ special link to PRO and HYP} +link pept head - ACE tail + HYP end +link pept head - ALA tail + HYP end +link pept head - CYS tail + HYP end +link pept head - CYM tail + HYP end +link pept head - CYF tail + HYP end +link pept head - CSP tail + HYP end +link pept head - ASP tail + HYP end +link pept head - ASH tail + HYP end +link pept head - GLU tail + HYP end +link pept head - GLH tail + HYP end +link pept head - PHE tail + HYP end +link pept head - HIS tail + HYP end +link pept head - NEP tail + HYP end +link pept head - ILE tail + HYP end +link pept head - LYS tail + HYP end +link pept head - ALY tail + HYP end +link pept head - MLY tail + HYP end +link pept head - MLZ tail + HYP end +link pept head - M3L tail + HYP end +link pept head - LEU tail + HYP end +link pept head - MET tail + HYP end +link pept head - MSE tail + HYP end +link pept head - ASN tail + HYP end +link pept head - PRO tail + HYP end +link pept head - GLN tail + HYP end +link pept head - ARG tail + HYP end +link pept head - SER tail + HYP end +link pept head - SEP tail + HYP end +link pept head - THR tail + HYP end +link pept head - THP tail + HYP end +link pept head - TOP tail + HYP end +link pept head - VAL tail + HYP end +link pept head - TRP tail + HYP end +link pept head - TYR tail + HYP end +link pept head - TYP tail + HYP end +link pept head - TYS tail + HYP end +link pept head - HYP tail + HYP end + +{ peptide linkages for ACE } +link pept head - ACE tail + ALA end +link pept head - ACE tail + CYS end +link pept head - ACE tail + CYM end +link pept head - ACE tail + CYF end +link pept head - ACE tail + CSP end +link pept head - ACE tail + ASP end +link pept head - ACE tail + ASH end +link pept head - ACE tail + GLU end +link pept head - ACE tail + GLH end +link pept head - ACE tail + PHE end +link pept head - ACE tail + HIS end +link pept head - ACE tail + NEP end +link pept head - ACE tail + ILE end +link pept head - ACE tail + LYS end +link pept head - ACE tail + ALY end +link pept head - ACE tail + MLY end +link pept head - ACE tail + MLZ end +link pept head - ACE tail + M3L end +link pept head - ACE tail + LEU end +link pept head - ACE tail + MET end +link pept head - ACE tail + MSE end +link pept head - ACE tail + ASN end +link pept head - ACE tail + PRO end +link pept head - ACE tail + GLN end +link pept head - ACE tail + ARG end +link pept head - ACE tail + SER end +link pept head - ACE tail + SEP end +link pept head - ACE tail + THR end +link pept head - ACE tail + THP end +link pept head - ACE tail + TOP end +link pept head - ACE tail + VAL end +link pept head - ACE tail + TRP end +link pept head - ACE tail + TYR end +link pept head - ACE tail + TYP end +link pept head - ACE tail + TYS end +link pept head - ACE tail + HYP end +link pept head - ACE tail + CTN end + +{ peptide linkages for ALA } +link pept head - ALA tail + ALA end +link pept head - ALA tail + CYS end +link pept head - ALA tail + CYM end +link pept head - ALA tail + CYF end +link pept head - ALA tail + CSP end +link pept head - ALA tail + ASP end +link pept head - ALA tail + ASH end +link pept head - ALA tail + GLU end +link pept head - ALA tail + GLH end +link pept head - ALA tail + PHE end +link pept head - ALA tail + HIS end +link pept head - ALA tail + NEP end +link pept head - ALA tail + ILE end +link pept head - ALA tail + LYS end +link pept head - ALA tail + ALY end +link pept head - ALA tail + MLY end +link pept head - ALA tail + MLZ end +link pept head - ALA tail + M3L end +link pept head - ALA tail + LEU end +link pept head - ALA tail + MET end +link pept head - ALA tail + MSE end +link pept head - ALA tail + ASN end +link pept head - ALA tail + PRO end +link pept head - ALA tail + GLN end +link pept head - ALA tail + ARG end +link pept head - ALA tail + SER end +link pept head - ALA tail + SEP end +link pept head - ALA tail + THR end +link pept head - ALA tail + THP end +link pept head - ALA tail + TOP end +link pept head - ALA tail + VAL end +link pept head - ALA tail + TRP end +link pept head - ALA tail + TYR end +link pept head - ALA tail + TYP end +link pept head - ALA tail + TYS end +link pept head - ALA tail + HYP end +link pept head - ALA tail + CTN end + +{ peptide linkages for CYS } +link pept head - CYS tail + ALA end +link pept head - CYS tail + CYS end +link pept head - CYS tail + CYM end +link pept head - CYS tail + CYF end +link pept head - CYS tail + CSP end +link pept head - CYS tail + ASP end +link pept head - CYS tail + ASH end +link pept head - CYS tail + GLU end +link pept head - CYS tail + GLH end +link pept head - CYS tail + PHE end +link pept head - CYS tail + HIS end +link pept head - CYS tail + NEP end +link pept head - CYS tail + ILE end +link pept head - CYS tail + LYS end +link pept head - CYS tail + ALY end +link pept head - CYS tail + MLY end +link pept head - CYS tail + MLZ end +link pept head - CYS tail + M3L end +link pept head - CYS tail + LEU end +link pept head - CYS tail + MET end +link pept head - CYS tail + MSE end +link pept head - CYS tail + ASN end +link pept head - CYS tail + PRO end +link pept head - CYS tail + GLN end +link pept head - CYS tail + ARG end +link pept head - CYS tail + SER end +link pept head - CYS tail + SEP end +link pept head - CYS tail + THR end +link pept head - CYS tail + THP end +link pept head - CYS tail + TOP end +link pept head - CYS tail + VAL end +link pept head - CYS tail + TRP end +link pept head - CYS tail + TYR end +link pept head - CYS tail + TYP end +link pept head - CYS tail + TYS end +link pept head - CYS tail + HYP end +link pept head - CYS tail + CTN end + +{ peptide linkages for CYM } +link pept head - CYM tail + ALA end +link pept head - CYM tail + CYS end +link pept head - CYM tail + CYM end +link pept head - CYM tail + CYF end +link pept head - CYM tail + CSP end +link pept head - CYM tail + ASP end +link pept head - CYM tail + ASH end +link pept head - CYM tail + GLU end +link pept head - CYM tail + GLH end +link pept head - CYM tail + PHE end +link pept head - CYM tail + HIS end +link pept head - CYM tail + NEP end +link pept head - CYM tail + ILE end +link pept head - CYM tail + LYS end +link pept head - CYM tail + ALY end +link pept head - CYM tail + MLY end +link pept head - CYM tail + MLZ end +link pept head - CYM tail + M3L end +link pept head - CYM tail + LEU end +link pept head - CYM tail + MET end +link pept head - CYM tail + MSE end +link pept head - CYM tail + ASN end +link pept head - CYM tail + PRO end +link pept head - CYM tail + GLN end +link pept head - CYM tail + ARG end +link pept head - CYM tail + SER end +link pept head - CYM tail + SEP end +link pept head - CYM tail + THR end +link pept head - CYM tail + THP end +link pept head - CYM tail + TOP end +link pept head - CYM tail + VAL end +link pept head - CYM tail + TRP end +link pept head - CYM tail + TYR end +link pept head - CYM tail + TYP end +link pept head - CYM tail + TYS end +link pept head - CYM tail + HYP end +link pept head - CYM tail + CTN end + +{ peptide linkages for CYF } +link pept head - CYF tail + ALA end +link pept head - CYF tail + CYS end +link pept head - CYF tail + CYM end +link pept head - CYF tail + CYF end +link pept head - CYF tail + CSP end +link pept head - CYF tail + ASP end +link pept head - CYF tail + ASH end +link pept head - CYF tail + GLU end +link pept head - CYF tail + GLH end +link pept head - CYF tail + PHE end +link pept head - CYF tail + HIS end +link pept head - CYF tail + NEP end +link pept head - CYF tail + ILE end +link pept head - CYF tail + LYS end +link pept head - CYF tail + ALY end +link pept head - CYF tail + MLY end +link pept head - CYF tail + MLZ end +link pept head - CYF tail + M3L end +link pept head - CYF tail + LEU end +link pept head - CYF tail + MET end +link pept head - CYF tail + MSE end +link pept head - CYF tail + ASN end +link pept head - CYF tail + PRO end +link pept head - CYF tail + GLN end +link pept head - CYF tail + ARG end +link pept head - CYF tail + SER end +link pept head - CYF tail + SEP end +link pept head - CYF tail + THR end +link pept head - CYF tail + THP end +link pept head - CYF tail + TOP end +link pept head - CYF tail + VAL end +link pept head - CYF tail + TRP end +link pept head - CYF tail + TYR end +link pept head - CYF tail + TYP end +link pept head - CYF tail + TYS end +link pept head - CYF tail + HYP end +link pept head - CYF tail + CTN end + +{ peptide linkages for CSP } +link pept head - CSP tail + ALA end +link pept head - CSP tail + CYS end +link pept head - CSP tail + CYM end +link pept head - CSP tail + CYF end +link pept head - CSP tail + CSP end +link pept head - CSP tail + ASP end +link pept head - CSP tail + ASH end +link pept head - CSP tail + GLU end +link pept head - CSP tail + GLH end +link pept head - CSP tail + PHE end +link pept head - CSP tail + HIS end +link pept head - CSP tail + NEP end +link pept head - CSP tail + ILE end +link pept head - CSP tail + LYS end +link pept head - CSP tail + ALY end +link pept head - CSP tail + MLY end +link pept head - CSP tail + MLZ end +link pept head - CSP tail + M3L end +link pept head - CSP tail + LEU end +link pept head - CSP tail + MET end +link pept head - CSP tail + MSE end +link pept head - CSP tail + ASN end +link pept head - CSP tail + PRO end +link pept head - CSP tail + GLN end +link pept head - CSP tail + ARG end +link pept head - CSP tail + SER end +link pept head - CSP tail + SEP end +link pept head - CSP tail + THR end +link pept head - CSP tail + THP end +link pept head - CSP tail + TOP end +link pept head - CSP tail + VAL end +link pept head - CSP tail + TRP end +link pept head - CSP tail + TYR end +link pept head - CSP tail + TYP end +link pept head - CSP tail + TYS end +link pept head - CSP tail + HYP end +link pept head - CSP tail + CTN end + +{ peptide linkages for ASP } +link pept head - ASP tail + ALA end +link pept head - ASP tail + CYS end +link pept head - ASP tail + CYM end +link pept head - ASP tail + CYF end +link pept head - ASP tail + CSP end +link pept head - ASP tail + ASP end +link pept head - ASP tail + ASH end +link pept head - ASP tail + GLU end +link pept head - ASP tail + GLH end +link pept head - ASP tail + PHE end +link pept head - ASP tail + HIS end +link pept head - ASP tail + NEP end +link pept head - ASP tail + ILE end +link pept head - ASP tail + LYS end +link pept head - ASP tail + ALY end +link pept head - ASP tail + MLY end +link pept head - ASP tail + MLZ end +link pept head - ASP tail + M3L end +link pept head - ASP tail + LEU end +link pept head - ASP tail + MET end +link pept head - ASP tail + MSE end +link pept head - ASP tail + ASN end +link pept head - ASP tail + PRO end +link pept head - ASP tail + GLN end +link pept head - ASP tail + ARG end +link pept head - ASP tail + SER end +link pept head - ASP tail + SEP end +link pept head - ASP tail + THR end +link pept head - ASP tail + THP end +link pept head - ASP tail + TOP end +link pept head - ASP tail + VAL end +link pept head - ASP tail + TRP end +link pept head - ASP tail + TYR end +link pept head - ASP tail + TYP end +link pept head - ASP tail + TYS end +link pept head - ASP tail + HYP end +link pept head - ASP tail + CTN end + +{ peptide linkages for ASH } +link pept head - ASH tail + ALA end +link pept head - ASH tail + CYS end +link pept head - ASH tail + CYM end +link pept head - ASH tail + CYF end +link pept head - ASH tail + CSP end +link pept head - ASH tail + ASP end +link pept head - ASH tail + ASH end +link pept head - ASH tail + GLU end +link pept head - ASH tail + GLH end +link pept head - ASH tail + PHE end +link pept head - ASH tail + HIS end +link pept head - ASH tail + NEP end +link pept head - ASH tail + ILE end +link pept head - ASH tail + LYS end +link pept head - ASH tail + ALY end +link pept head - ASH tail + MLY end +link pept head - ASH tail + MLZ end +link pept head - ASH tail + M3L end +link pept head - ASH tail + LEU end +link pept head - ASH tail + MET end +link pept head - ASH tail + MSE end +link pept head - ASH tail + ASN end +link pept head - ASH tail + PRO end +link pept head - ASH tail + GLN end +link pept head - ASH tail + ARG end +link pept head - ASH tail + SER end +link pept head - ASH tail + SEP end +link pept head - ASH tail + THR end +link pept head - ASH tail + THP end +link pept head - ASH tail + TOP end +link pept head - ASH tail + VAL end +link pept head - ASH tail + TRP end +link pept head - ASH tail + TYR end +link pept head - ASH tail + TYP end +link pept head - ASH tail + TYS end +link pept head - ASH tail + HYP end +link pept head - ASH tail + CTN end + +{ peptide linkages for GLU } +link pept head - GLU tail + ALA end +link pept head - GLU tail + CYS end +link pept head - GLU tail + CYM end +link pept head - GLU tail + CYF end +link pept head - GLU tail + CSP end +link pept head - GLU tail + ASP end +link pept head - GLU tail + ASH end +link pept head - GLU tail + GLU end +link pept head - GLU tail + GLH end +link pept head - GLU tail + PHE end +link pept head - GLU tail + HIS end +link pept head - GLU tail + NEP end +link pept head - GLU tail + ILE end +link pept head - GLU tail + LYS end +link pept head - GLU tail + ALY end +link pept head - GLU tail + MLY end +link pept head - GLU tail + MLZ end +link pept head - GLU tail + M3L end +link pept head - GLU tail + LEU end +link pept head - GLU tail + MET end +link pept head - GLU tail + MSE end +link pept head - GLU tail + ASN end +link pept head - GLU tail + PRO end +link pept head - GLU tail + GLN end +link pept head - GLU tail + ARG end +link pept head - GLU tail + SER end +link pept head - GLU tail + SEP end +link pept head - GLU tail + THR end +link pept head - GLU tail + THP end +link pept head - GLU tail + TOP end +link pept head - GLU tail + VAL end +link pept head - GLU tail + TRP end +link pept head - GLU tail + TYR end +link pept head - GLU tail + TYP end +link pept head - GLU tail + TYS end +link pept head - GLU tail + HYP end +link pept head - GLU tail + CTN end + +{ peptide linkages for GLH } +link pept head - GLH tail + ALA end +link pept head - GLH tail + CYS end +link pept head - GLH tail + CYM end +link pept head - GLH tail + CYF end +link pept head - GLH tail + CSP end +link pept head - GLH tail + ASP end +link pept head - GLH tail + ASH end +link pept head - GLH tail + GLU end +link pept head - GLH tail + GLH end +link pept head - GLH tail + PHE end +link pept head - GLH tail + HIS end +link pept head - GLH tail + NEP end +link pept head - GLH tail + ILE end +link pept head - GLH tail + LYS end +link pept head - GLH tail + ALY end +link pept head - GLH tail + MLY end +link pept head - 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PHE tail + ASH end +link pept head - PHE tail + GLU end +link pept head - PHE tail + GLH end +link pept head - PHE tail + PHE end +link pept head - PHE tail + HIS end +link pept head - PHE tail + NEP end +link pept head - PHE tail + ILE end +link pept head - PHE tail + LYS end +link pept head - PHE tail + ALY end +link pept head - PHE tail + MLY end +link pept head - PHE tail + MLZ end +link pept head - PHE tail + M3L end +link pept head - PHE tail + LEU end +link pept head - PHE tail + MET end +link pept head - PHE tail + MSE end +link pept head - PHE tail + ASN end +link pept head - PHE tail + PRO end +link pept head - PHE tail + GLN end +link pept head - PHE tail + ARG end +link pept head - PHE tail + SER end +link pept head - PHE tail + SEP end +link pept head - PHE tail + THR end +link pept head - PHE tail + THP end +link pept head - PHE tail + TOP end +link pept head - PHE tail + VAL end +link pept head - PHE tail + TRP end +link pept head - PHE tail + TYR end +link pept head - PHE tail + TYP end +link pept head - PHE tail + TYS end +link pept head - PHE tail + HYP end +link pept head - PHE tail + CTN end + +{ peptide linkages for HIS } +link pept head - HIS tail + ALA end +link pept head - HIS tail + CYS end +link pept head - HIS tail + CYM end +link pept head - HIS tail + CYF end +link pept head - HIS tail + CSP end +link pept head - HIS tail + ASP end +link pept head - HIS tail + ASH end +link pept head - HIS tail + GLU end +link pept head - HIS tail + GLH end +link pept head - HIS tail + PHE end +link pept head - HIS tail + HIS end +link pept head - HIS tail + NEP end +link pept head - HIS tail + ILE end +link pept head - HIS tail + LYS end +link pept head - HIS tail + ALY end +link pept head - HIS tail + MLY end +link pept head - HIS tail + MLZ end +link pept head - HIS tail + M3L end +link pept head - HIS tail + LEU end +link pept head - HIS tail + MET end +link pept head - HIS tail + MSE end +link pept head - HIS tail + ASN end +link pept head - HIS tail + PRO end +link pept head - HIS tail + GLN end +link pept head - 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MSE tail + PHE end +link pept head - MSE tail + HIS end +link pept head - MSE tail + NEP end +link pept head - MSE tail + ILE end +link pept head - MSE tail + LYS end +link pept head - MSE tail + ALY end +link pept head - MSE tail + MLY end +link pept head - MSE tail + MLZ end +link pept head - MSE tail + M3L end +link pept head - MSE tail + LEU end +link pept head - MSE tail + MET end +link pept head - MSE tail + MSE end +link pept head - MSE tail + ASN end +link pept head - MSE tail + PRO end +link pept head - MSE tail + GLN end +link pept head - MSE tail + ARG end +link pept head - MSE tail + SER end +link pept head - MSE tail + SEP end +link pept head - MSE tail + THR end +link pept head - MSE tail + THP end +link pept head - MSE tail + TOP end +link pept head - MSE tail + VAL end +link pept head - MSE tail + TRP end +link pept head - MSE tail + TYR end +link pept head - MSE tail + TYP end +link pept head - MSE tail + TYS end +link pept head - MSE tail + HYP end +link pept head - MSE tail + CTN end + +{ peptide linkages for ASN } +link pept head - 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ASN tail + THP end +link pept head - ASN tail + TOP end +link pept head - ASN tail + VAL end +link pept head - ASN tail + TRP end +link pept head - ASN tail + TYR end +link pept head - ASN tail + TYP end +link pept head - ASN tail + TYS end +link pept head - ASN tail + HYP end +link pept head - ASN tail + CTN end + +{ peptide linkages for PRO } +link pept head - PRO tail + ALA end +link pept head - PRO tail + CYS end +link pept head - PRO tail + CYM end +link pept head - PRO tail + CYF end +link pept head - PRO tail + CSP end +link pept head - PRO tail + ASP end +link pept head - PRO tail + ASH end +link pept head - PRO tail + GLU end +link pept head - PRO tail + GLH end +link pept head - PRO tail + PHE end +link pept head - PRO tail + HIS end +link pept head - PRO tail + NEP end +link pept head - PRO tail + ILE end +link pept head - PRO tail + LYS end +link pept head - PRO tail + ALY end +link pept head - PRO tail + MLY end +link pept head - PRO tail + MLZ end +link pept head - PRO tail + M3L end +link pept head - 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TYS tail + HIS end +link pept head - TYS tail + NEP end +link pept head - TYS tail + ILE end +link pept head - TYS tail + LYS end +link pept head - TYS tail + ALY end +link pept head - TYS tail + MLY end +link pept head - TYS tail + MLZ end +link pept head - TYS tail + M3L end +link pept head - TYS tail + LEU end +link pept head - TYS tail + MET end +link pept head - TYS tail + MSE end +link pept head - TYS tail + ASN end +link pept head - TYS tail + PRO end +link pept head - TYS tail + GLN end +link pept head - TYS tail + ARG end +link pept head - TYS tail + SER end +link pept head - TYS tail + SEP end +link pept head - TYS tail + THR end +link pept head - TYS tail + THP end +link pept head - TYS tail + TOP end +link pept head - TYS tail + VAL end +link pept head - TYS tail + TRP end +link pept head - TYS tail + TYR end +link pept head - TYS tail + TYP end +link pept head - TYS tail + TYS end +link pept head - TYS tail + HYP end +link pept head - TYS tail + CTN end + +{ peptide linkages for HYP } +link pept head - HYP tail + ALA end +link pept head - HYP tail + CYS end +link pept head - HYP tail + CYM end +link pept head - HYP tail + CYF end +link pept head - HYP tail + CSP end +link pept head - HYP tail + ASP end +link pept head - HYP tail + ASH end +link pept head - HYP tail + GLU end +link pept head - HYP tail + GLH end +link pept head - HYP tail + PHE end +link pept head - HYP tail + HIS end +link pept head - HYP tail + NEP end +link pept head - HYP tail + ILE end +link pept head - HYP tail + LYS end +link pept head - HYP tail + ALY end +link pept head - HYP tail + MLY end +link pept head - HYP tail + MLZ end +link pept head - HYP tail + M3L end +link pept head - HYP tail + LEU end +link pept head - HYP tail + MET end +link pept head - HYP tail + MSE end +link pept head - HYP tail + ASN end +link pept head - HYP tail + PRO end +link pept head - HYP tail + GLN end +link pept head - HYP tail + ARG end +link pept head - HYP tail + SER end +link pept head - HYP tail + SEP end +link pept head - HYP tail + THR end +link pept head - HYP tail + THP end +link pept head - HYP tail + TOP end +link pept head - HYP tail + VAL end +link pept head - HYP tail + TRP end +link pept head - HYP tail + TYR end +link pept head - HYP tail + TYP end +link pept head - HYP tail + TYS end +link pept head - HYP tail + HYP end +link pept head - HYP tail + CTN end + + +set message=$old_message echo=$old_echo end + diff --git a/src/haddock/cns/toppar/protein-CG-Martini.param b/src/haddock/cns/toppar/protein-CG-Martini.param new file mode 100644 index 000000000..a20859dc5 --- /dev/null +++ b/src/haddock/cns/toppar/protein-CG-Martini.param @@ -0,0 +1,60603 @@ +! Parameter file based on Martinize.py CG script +! Author: Charleen Don, MAR-12 + +set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) +set message=off echo=off end + +!evaluate ($kbon = 500) + +{* backbone bonds *} +BOND F4 F4 500 3.500 +BOND F4 F5 500 3.500 +BOND F4 Fa 500 3.500 +BOND F4 H0 500 3.500 +BOND F4 H5 500 3.500 +BOND F4 Hd 500 3.500 +BOND F4 Ha 500 3.500 +BOND F4 Hda 500 3.500 +BOND F4 Bda 500 3.500 +BOND F4 B0 500 3.500 +BOND F4 Tda 500 3.500 +BOND F4 T0 500 3.500 +BOND F4 HP5 500 3.500 +BOND F4 HP0 500 3.500 +BOND F4 HPa 500 3.500 +BOND F5 F5 500 3.500 +BOND F5 Fa 500 3.500 +BOND F5 H0 500 3.500 +BOND F5 H5 500 3.500 +BOND F5 Hd 500 3.500 +BOND F5 Ha 500 3.500 +BOND F5 Hda 500 3.500 +BOND F5 Bda 500 3.500 +BOND F5 B0 500 3.500 +BOND F5 Tda 500 3.500 +BOND F5 T0 500 3.500 +BOND F5 HP5 500 3.500 +BOND F5 HP0 500 3.500 +BOND F5 HPa 500 3.500 +BOND Fa Fa 500 3.500 +BOND Fa H0 500 3.500 +BOND Fa H5 500 3.500 +BOND Fa Hd 500 3.500 +BOND Fa Ha 500 3.500 +BOND Fa Hda 500 3.500 +BOND Fa Bda 500 3.500 +BOND Fa B0 500 3.500 +BOND Fa Tda 500 3.500 +BOND Fa T0 500 3.500 +BOND Fa HP5 500 3.500 +BOND Fa HP0 500 3.500 +BOND Fa HPa 500 3.500 +BOND H0 H0 500 3.500 +BOND H0 H5 500 3.500 +BOND H0 Hd 500 3.500 +BOND H0 Ha 500 3.500 +BOND H0 Hda 500 3.500 +BOND H0 Bda 500 3.500 +BOND H0 B0 500 3.500 +BOND H0 Tda 500 3.500 +BOND H0 T0 500 3.500 +BOND H0 HP5 500 3.500 +BOND H0 HP0 500 3.500 +BOND H0 HPa 500 3.500 +BOND H5 H5 500 3.500 +BOND H5 Hd 500 3.500 +BOND H5 Ha 500 3.500 +BOND H5 Hda 500 3.500 +BOND H5 Bda 500 3.500 +BOND H5 B0 500 3.500 +BOND H5 Tda 500 3.500 +BOND H5 T0 500 3.500 +BOND H5 HP5 500 3.500 +BOND H5 HP0 500 3.500 +BOND H5 HPa 500 3.500 +BOND Hd Hd 500 3.500 +BOND Hd Ha 500 3.500 +BOND Hd Hda 500 3.500 +BOND Hd Bda 500 3.500 +BOND Hd B0 500 3.500 +BOND Hd Tda 500 3.500 +BOND Hd T0 500 3.500 +BOND Hd HP5 500 3.500 +BOND Hd HP0 500 3.500 +BOND Hd HPa 500 3.500 +BOND Ha Ha 500 3.500 +BOND Ha Hda 500 3.500 +BOND Ha Bda 500 3.500 +BOND Ha B0 500 3.500 +BOND Ha Tda 500 3.500 +BOND Ha T0 500 3.500 +BOND Ha HP5 500 3.500 +BOND Ha HP0 500 3.500 +BOND Ha HPa 500 3.500 +BOND Hda Hda 500 3.500 +BOND Hda Bda 500 3.500 +BOND Hda B0 500 3.500 +BOND Hda Tda 500 3.500 +BOND Hda T0 500 3.500 +BOND Hda HP5 500 3.500 +BOND Hda HP0 500 3.500 +BOND Hda HPa 500 3.500 +BOND Bda Bda 500 3.500 +BOND Bda B0 500 3.500 +BOND Bda Tda 500 3.500 +BOND Bda T0 500 3.500 +BOND Bda HP5 500 3.500 +BOND Bda HP0 500 3.500 +BOND Bda HPa 500 3.500 +BOND B0 B0 500 3.500 +BOND B0 Tda 500 3.500 +BOND B0 T0 500 3.500 +BOND B0 HP5 500 3.500 +BOND B0 HP0 500 3.500 +BOND B0 HPa 500 3.500 +BOND Tda Tda 500 3.500 +BOND Tda T0 500 3.500 +BOND Tda HP5 500 3.500 +BOND Tda HP0 500 3.500 +BOND Tda HPa 500 3.500 +BOND T0 T0 500 3.500 +BOND T0 HP5 500 3.500 +BOND T0 HP0 500 3.500 +BOND T0 HPa 500 3.500 +BOND HP5 HP5 500 3.500 +BOND HP5 HP0 500 3.500 +BOND HP5 HPa 500 3.500 +BOND HP0 HP0 500 3.500 +BOND HP0 HPa 500 3.500 +BOND HPa HPa 500 3.500 + + +{* BS, backbone sidechain bonds *} +BOND F5 N0 500 3.300 +BOND F5 AP5 500 3.200 +BOND F5 Qa 500 3.200 +BOND F5 C5 500 3.100 +BOND F5 GP4 500 4.000 +BOND F5 GQa 500 4.000 +BOND F5 HC4 500 3.200 +BOND F5 AC1 500 3.100 +BOND F5 LC1 500 3.300 +BOND F5 C3 500 3.300 +BOND F5 MC5 500 4.000 +BOND F5 PC4 500 3.100 +BOND F5 AC2 500 3.000 +BOND F5 P1 500 2.500 +BOND F5 TP1 500 2.600 +BOND F5 SC4 500 3.000 +BOND F5 AC2 500 2.650 +BOND F5 TC4 500 3.200 + +BOND Bda N0 500 3.300 +BOND Bda AP5 500 3.200 +BOND Bda Qa 500 3.200 +BOND Bda C5 500 3.100 +BOND Bda GP4 500 4.000 +BOND Bda GQa 500 4.000 +BOND Bda HC4 500 3.200 +BOND Bda AC1 500 3.100 +BOND Bda LC1 500 3.300 +BOND Bda C3 500 3.300 +BOND Bda MC5 500 4.000 +BOND Bda PC4 500 3.100 +BOND Bda AC2 500 3.000 +BOND Bda P1 500 2.500 +BOND Bda TP1 500 2.600 +BOND Bda SC4 500 3.000 +BOND Bda AC2 500 2.650 +BOND Bda TC4 500 3.200 + +BOND H0 N0 500 3.300 +BOND H0 AP5 500 3.200 +BOND H0 Qa 500 3.200 +BOND H0 C5 500 3.100 +BOND H0 GP4 500 4.000 +BOND H0 GQa 500 4.000 +BOND H0 HC4 500 3.200 +BOND H0 AC1 500 3.100 +BOND H0 LC1 500 3.300 +BOND H0 C3 500 3.300 +BOND H0 MC5 500 4.000 +BOND H0 PC4 500 3.100 +BOND H0 AC2 500 3.000 +BOND H0 P1 500 2.500 +BOND H0 TP1 500 2.600 +BOND H0 SC4 500 3.000 +BOND H0 AC2 500 2.650 +BOND H0 TC4 500 3.200 +! +BOND Hd N0 500 3.300 +BOND Hd AP5 500 3.200 +BOND Hd Qa 500 3.200 +BOND Hd C5 500 3.100 +BOND Hd GP4 500 4.000 +BOND Hd GQa 500 4.000 +BOND Hd HC4 500 3.200 +BOND Hd AC1 500 3.100 +BOND Hd LC1 500 3.300 +BOND Hd C3 500 3.300 +BOND Hd MC5 500 4.000 +BOND Hd PC4 500 3.100 +BOND Hd AC2 500 3.000 +BOND Hd P1 500 2.500 +BOND Hd TP1 500 2.600 +BOND Hd SC4 500 3.000 +BOND Hd AC2 500 2.650 +BOND Hd TC4 500 3.200 +! +BOND Ha N0 500 3.300 +BOND Ha AP5 500 3.200 +BOND Ha Qa 500 3.200 +BOND Ha C5 500 3.100 +BOND Ha GP4 500 4.000 +BOND Ha GQa 500 4.000 +BOND Ha HC4 500 3.200 +BOND Ha AC1 500 3.100 +BOND Ha LC1 500 3.300 +BOND Ha C3 500 3.300 +BOND Ha MC5 500 4.000 +BOND Ha PC4 500 3.100 +BOND Ha AC2 500 3.000 +BOND Ha P1 500 2.500 +BOND Ha TP1 500 2.600 +BOND Ha SC4 500 3.000 +BOND Ha AC2 500 2.650 +BOND Ha TC4 500 3.200 +! +BOND Hda N0 500 3.300 +BOND Hda AP5 500 3.200 +BOND Hda Qa 500 3.200 +BOND Hda C5 500 3.100 +BOND Hda GP4 500 4.000 +BOND Hda GQa 500 4.000 +BOND Hda HC4 500 3.200 +BOND Hda AC1 500 3.100 +BOND Hda LC1 500 3.300 +BOND Hda C3 500 3.300 +BOND Hda MC5 500 4.000 +BOND Hda PC4 500 3.100 +BOND Hda AC2 500 3.000 +BOND Hda P1 500 2.500 +BOND Hda TP1 500 2.600 +BOND Hda SC4 500 3.000 +BOND Hda AC2 500 2.650 +BOND Hda TC4 500 3.200 +! +BOND Tda N0 500 3.300 +BOND Tda AP5 500 3.200 +BOND Tda Qa 500 3.200 +BOND Tda C5 500 3.100 +BOND Tda GP4 500 4.000 +BOND Tda GQa 500 4.000 +BOND Tda HC4 500 3.200 +BOND Tda AC1 500 3.100 +BOND Tda LC1 500 3.300 +BOND Tda C3 500 3.300 +BOND Tda MC5 500 4.000 +BOND Tda PC4 500 3.100 +BOND Tda AC2 500 3.000 +BOND Tda P1 500 2.500 +BOND Tda TP1 500 2.600 +BOND Tda SC4 500 3.000 +BOND Tda AC2 500 2.650 +BOND Tda TC4 500 3.200 +! Pro specific +BOND Fa AC2 500 3.000 +BOND B0 AC2 500 3.000 +BOND HP5 AC2 500 3.000 +BOND HP0 AC2 500 3.000 +BOND HPa AC2 500 3.000 +BOND T0 AC2 500 3.000 + + +{* SS, sidechain bonds *} +BOND N0 Qd 500 3.400 +BOND HC4 SC4 500 2.700 ! constraint +BOND HC4 SP1 500 2.700 ! constraint +BOND SP1 SP1 500 2.700 ! constraint +BOND C3 Qd 500 2.800 +BOND PC4 SC4 500 3.200 ! constraint +BOND SC4 SP1 500 2.700 ! constraint +BOND SC4 SC4 500 2.700 ! constraint +BOND TC4 SC4 500 2.700 ! constraint +BOND TC4 SP1 500 2.700 ! constraint + + +{* BBB, backbone angles *} +ANGLe F4 F4 F4 5.971 127 +ANGLe F4 F4 F5 5.971 127 +ANGLe F4 F4 Fa 5.971 127 +ANGLe F4 F4 H0 5.971 127 +ANGLe F4 F4 H5 5.971 127 +ANGLe F4 F4 Hd 5.971 127 +ANGLe F4 F4 Ha 5.971 127 +ANGLe F4 F4 Hda 5.971 127 +ANGLe F4 F4 Bda 5.971 127 +ANGLe F4 F4 B0 5.971 127 +ANGLe F4 F4 Tda 5.971 127 +ANGLe F4 F4 T0 5.971 127 +ANGLe F4 F4 HP5 5.971 127 +ANGLe F4 F4 HP0 5.971 127 +ANGLe F4 F4 HPa 5.971 127 +ANGLe F4 F5 F4 5.971 127 +ANGLe F4 F5 F5 5.971 127 +ANGLe F4 F5 Fa 5.971 127 +ANGLe F4 F5 H0 5.971 127 +ANGLe F4 F5 H5 5.971 127 +ANGLe F4 F5 Hd 5.971 127 +ANGLe F4 F5 Ha 5.971 127 +ANGLe F4 F5 Hda 5.971 127 +ANGLe F4 F5 Bda 5.971 127 +ANGLe F4 F5 B0 5.971 127 +ANGLe F4 F5 Tda 5.971 127 +ANGLe F4 F5 T0 5.971 127 +ANGLe F4 F5 HP5 5.971 127 +ANGLe F4 F5 HP0 5.971 127 +ANGLe F4 F5 HPa 5.971 127 +ANGLe F4 Fa F4 5.971 127 +ANGLe F4 Fa F5 5.971 127 +ANGLe F4 Fa Fa 5.971 127 +ANGLe F4 Fa H0 5.971 127 +ANGLe F4 Fa H5 5.971 127 +ANGLe F4 Fa Hd 5.971 127 +ANGLe F4 Fa Ha 5.971 127 +ANGLe F4 Fa Hda 5.971 127 +ANGLe F4 Fa Bda 5.971 127 +ANGLe F4 Fa B0 5.971 127 +ANGLe F4 Fa Tda 5.971 127 +ANGLe F4 Fa T0 5.971 127 +ANGLe F4 Fa HP5 5.971 127 +ANGLe F4 Fa HP0 5.971 127 +ANGLe F4 Fa HPa 5.971 127 +ANGLe F4 H0 F4 5.971 127 +ANGLe F4 H0 F5 5.971 127 +ANGLe F4 H0 Fa 5.971 127 +ANGLe F4 H0 H0 5.971 127 +ANGLe F4 H0 H5 5.971 127 +ANGLe F4 H0 Hd 5.971 127 +ANGLe F4 H0 Ha 5.971 127 +ANGLe F4 H0 Hda 5.971 127 +ANGLe F4 H0 Bda 5.971 127 +ANGLe F4 H0 B0 5.971 127 +ANGLe F4 H0 Tda 5.971 127 +ANGLe F4 H0 T0 5.971 127 +ANGLe F4 H0 HP5 5.971 127 +ANGLe F4 H0 HP0 5.971 127 +ANGLe F4 H0 HPa 5.971 127 +ANGLe F4 H5 F4 5.971 127 +ANGLe F4 H5 F5 5.971 127 +ANGLe F4 H5 Fa 5.971 127 +ANGLe F4 H5 H0 5.971 127 +ANGLe F4 H5 H5 5.971 127 +ANGLe F4 H5 Hd 5.971 127 +ANGLe F4 H5 Ha 5.971 127 +ANGLe F4 H5 Hda 5.971 127 +ANGLe F4 H5 Bda 5.971 127 +ANGLe F4 H5 B0 5.971 127 +ANGLe F4 H5 Tda 5.971 127 +ANGLe F4 H5 T0 5.971 127 +ANGLe F4 H5 HP5 5.971 127 +ANGLe F4 H5 HP0 5.971 127 +ANGLe F4 H5 HPa 5.971 127 +ANGLe F4 Hd F4 5.971 127 +ANGLe F4 Hd F5 5.971 127 +ANGLe F4 Hd Fa 5.971 127 +ANGLe F4 Hd H0 5.971 127 +ANGLe F4 Hd H5 5.971 127 +ANGLe F4 Hd Hd 5.971 127 +ANGLe F4 Hd Ha 5.971 127 +ANGLe F4 Hd Hda 5.971 127 +ANGLe F4 Hd Bda 5.971 127 +ANGLe F4 Hd B0 5.971 127 +ANGLe F4 Hd Tda 5.971 127 +ANGLe F4 Hd T0 5.971 127 +ANGLe F4 Hd HP5 5.971 127 +ANGLe F4 Hd HP0 5.971 127 +ANGLe F4 Hd HPa 5.971 127 +ANGLe F4 Ha F4 5.971 127 +ANGLe F4 Ha F5 5.971 127 +ANGLe F4 Ha Fa 5.971 127 +ANGLe F4 Ha H0 5.971 127 +ANGLe F4 Ha H5 5.971 127 +ANGLe F4 Ha Hd 5.971 127 +ANGLe F4 Ha Ha 5.971 127 +ANGLe F4 Ha Hda 5.971 127 +ANGLe F4 Ha Bda 5.971 127 +ANGLe F4 Ha B0 5.971 127 +ANGLe F4 Ha Tda 5.971 127 +ANGLe F4 Ha T0 5.971 127 +ANGLe F4 Ha HP5 5.971 127 +ANGLe F4 Ha HP0 5.971 127 +ANGLe F4 Ha HPa 5.971 127 +ANGLe F4 Hda F4 5.971 127 +ANGLe F4 Hda F5 5.971 127 +ANGLe F4 Hda Fa 5.971 127 +ANGLe F4 Hda H0 5.971 127 +ANGLe F4 Hda H5 5.971 127 +ANGLe F4 Hda Hd 5.971 127 +ANGLe F4 Hda Ha 5.971 127 +ANGLe F4 Hda Hda 5.971 127 +ANGLe F4 Hda Bda 5.971 127 +ANGLe F4 Hda B0 5.971 127 +ANGLe F4 Hda Tda 5.971 127 +ANGLe F4 Hda T0 5.971 127 +ANGLe F4 Hda HP5 5.971 127 +ANGLe F4 Hda HP0 5.971 127 +ANGLe F4 Hda HPa 5.971 127 +ANGLe F4 Bda F4 5.971 127 +ANGLe F4 Bda F5 5.971 127 +ANGLe F4 Bda Fa 5.971 127 +ANGLe F4 Bda H0 5.971 127 +ANGLe F4 Bda H5 5.971 127 +ANGLe F4 Bda Hd 5.971 127 +ANGLe F4 Bda Ha 5.971 127 +ANGLe F4 Bda Hda 5.971 127 +ANGLe F4 Bda Bda 5.971 127 +ANGLe F4 Bda B0 5.971 127 +ANGLe F4 Bda Tda 5.971 127 +ANGLe F4 Bda T0 5.971 127 +ANGLe F4 Bda HP5 5.971 127 +ANGLe F4 Bda HP0 5.971 127 +ANGLe F4 Bda HPa 5.971 127 +ANGLe F4 B0 F4 5.971 127 +ANGLe F4 B0 F5 5.971 127 +ANGLe F4 B0 Fa 5.971 127 +ANGLe F4 B0 H0 5.971 127 +ANGLe F4 B0 H5 5.971 127 +ANGLe F4 B0 Hd 5.971 127 +ANGLe F4 B0 Ha 5.971 127 +ANGLe F4 B0 Hda 5.971 127 +ANGLe F4 B0 Bda 5.971 127 +ANGLe F4 B0 B0 5.971 127 +ANGLe F4 B0 Tda 5.971 127 +ANGLe F4 B0 T0 5.971 127 +ANGLe F4 B0 HP5 5.971 127 +ANGLe F4 B0 HP0 5.971 127 +ANGLe F4 B0 HPa 5.971 127 +ANGLe F4 Tda F4 5.971 127 +ANGLe F4 Tda F5 5.971 127 +ANGLe F4 Tda Fa 5.971 127 +ANGLe F4 Tda H0 5.971 127 +ANGLe F4 Tda H5 5.971 127 +ANGLe F4 Tda Hd 5.971 127 +ANGLe F4 Tda Ha 5.971 127 +ANGLe F4 Tda Hda 5.971 127 +ANGLe F4 Tda Bda 5.971 127 +ANGLe F4 Tda B0 5.971 127 +ANGLe F4 Tda Tda 5.971 127 +ANGLe F4 Tda T0 5.971 127 +ANGLe F4 Tda HP5 5.971 127 +ANGLe F4 Tda HP0 5.971 127 +ANGLe F4 Tda HPa 5.971 127 +ANGLe F4 T0 F4 5.971 127 +ANGLe F4 T0 F5 5.971 127 +ANGLe F4 T0 Fa 5.971 127 +ANGLe F4 T0 H0 5.971 127 +ANGLe F4 T0 H5 5.971 127 +ANGLe F4 T0 Hd 5.971 127 +ANGLe F4 T0 Ha 5.971 127 +ANGLe F4 T0 Hda 5.971 127 +ANGLe F4 T0 Bda 5.971 127 +ANGLe F4 T0 B0 5.971 127 +ANGLe F4 T0 Tda 5.971 127 +ANGLe F4 T0 T0 5.971 127 +ANGLe F4 T0 HP5 5.971 127 +ANGLe F4 T0 HP0 5.971 127 +ANGLe F4 T0 HPa 5.971 127 +ANGLe F4 HP5 F4 5.971 127 +ANGLe F4 HP5 F5 5.971 127 +ANGLe F4 HP5 Fa 5.971 127 +ANGLe F4 HP5 H0 5.971 127 +ANGLe F4 HP5 H5 5.971 127 +ANGLe F4 HP5 Hd 5.971 127 +ANGLe F4 HP5 Ha 5.971 127 +ANGLe F4 HP5 Hda 5.971 127 +ANGLe F4 HP5 Bda 5.971 127 +ANGLe F4 HP5 B0 5.971 127 +ANGLe F4 HP5 Tda 5.971 127 +ANGLe F4 HP5 T0 5.971 127 +ANGLe F4 HP5 HP5 5.971 127 +ANGLe F4 HP5 HP0 5.971 127 +ANGLe F4 HP5 HPa 5.971 127 +ANGLe F4 HP0 F4 5.971 127 +ANGLe F4 HP0 F5 5.971 127 +ANGLe F4 HP0 Fa 5.971 127 +ANGLe F4 HP0 H0 5.971 127 +ANGLe F4 HP0 H5 5.971 127 +ANGLe F4 HP0 Hd 5.971 127 +ANGLe F4 HP0 Ha 5.971 127 +ANGLe F4 HP0 Hda 5.971 127 +ANGLe F4 HP0 Bda 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23.883 98 +ANGLe HP5 Tda H5 23.883 98 +ANGLe HP5 Tda Hd 23.883 98 +ANGLe HP5 Tda Ha 23.883 98 +ANGLe HP5 Tda Hda 23.883 98 +ANGLe HP5 Tda Bda 23.883 98 +ANGLe HP5 Tda B0 23.883 98 +ANGLe HP5 Tda Tda 23.883 98 +ANGLe HP5 Tda T0 23.883 98 +ANGLe HP5 Tda HP5 23.883 98 +ANGLe HP5 Tda HP0 23.883 98 +ANGLe HP5 Tda HPa 23.883 98 +ANGLe HP5 T0 F4 23.883 98 +ANGLe HP5 T0 F5 23.883 98 +ANGLe HP5 T0 Fa 23.883 98 +ANGLe HP5 T0 H0 23.883 98 +ANGLe HP5 T0 H5 23.883 98 +ANGLe HP5 T0 Hd 23.883 98 +ANGLe HP5 T0 Ha 23.883 98 +ANGLe HP5 T0 Hda 23.883 98 +ANGLe HP5 T0 Bda 23.883 98 +ANGLe HP5 T0 B0 23.883 98 +ANGLe HP5 T0 Tda 23.883 98 +ANGLe HP5 T0 T0 23.883 98 +ANGLe HP5 T0 HP5 23.883 98 +ANGLe HP5 T0 HP0 23.883 98 +ANGLe HP5 T0 HPa 23.883 98 +ANGLe HP5 HP5 F4 23.883 98 +ANGLe HP5 HP5 F5 23.883 98 +ANGLe HP5 HP5 Fa 23.883 98 +ANGLe HP5 HP5 H0 23.883 98 +ANGLe HP5 HP5 H5 23.883 98 +ANGLe HP5 HP5 Hd 23.883 98 +ANGLe HP5 HP5 Ha 23.883 98 +ANGLe HP5 HP5 Hda 23.883 98 +ANGLe HP5 HP5 Bda 23.883 98 +ANGLe HP5 HP5 B0 23.883 98 +ANGLe HP5 HP5 Tda 23.883 98 +ANGLe HP5 HP5 T0 23.883 98 +ANGLe HP5 HP5 HP5 23.883 98 +ANGLe HP5 HP5 HP0 23.883 98 +ANGLe HP5 HP5 HPa 23.883 98 +ANGLe HP5 HP0 F4 23.883 98 +ANGLe HP5 HP0 F5 23.883 98 +ANGLe HP5 HP0 Fa 23.883 98 +ANGLe HP5 HP0 H0 23.883 98 +ANGLe HP5 HP0 H5 23.883 98 +ANGLe HP5 HP0 Hd 23.883 98 +ANGLe HP5 HP0 Ha 23.883 98 +ANGLe HP5 HP0 Hda 23.883 98 +ANGLe HP5 HP0 Bda 23.883 98 +ANGLe HP5 HP0 B0 23.883 98 +ANGLe HP5 HP0 Tda 23.883 98 +ANGLe HP5 HP0 T0 23.883 98 +ANGLe HP5 HP0 HP5 23.883 98 +ANGLe HP5 HP0 HP0 23.883 98 +ANGLe HP5 HP0 HPa 23.883 98 +ANGLe HP5 HPa F4 23.883 98 +ANGLe HP5 HPa F5 23.883 98 +ANGLe HP5 HPa Fa 23.883 98 +ANGLe HP5 HPa H0 23.883 98 +ANGLe HP5 HPa H5 23.883 98 +ANGLe HP5 HPa Hd 23.883 98 +ANGLe HP5 HPa Ha 23.883 98 +ANGLe HP5 HPa Hda 23.883 98 +ANGLe HP5 HPa Bda 23.883 98 +ANGLe HP5 HPa B0 23.883 98 +ANGLe HP5 HPa Tda 23.883 98 +ANGLe HP5 HPa T0 23.883 98 +ANGLe HP5 HPa HP5 23.883 98 +ANGLe HP5 HPa HP0 23.883 98 +ANGLe HP5 HPa HPa 23.883 98 +ANGLe HP0 F4 F4 23.883 98 +ANGLe HP0 F4 F5 23.883 98 +ANGLe HP0 F4 Fa 23.883 98 +ANGLe HP0 F4 H0 23.883 98 +ANGLe HP0 F4 H5 23.883 98 +ANGLe HP0 F4 Hd 23.883 98 +ANGLe HP0 F4 Ha 23.883 98 +ANGLe HP0 F4 Hda 23.883 98 +ANGLe HP0 F4 Bda 23.883 98 +ANGLe HP0 F4 B0 23.883 98 +ANGLe HP0 F4 Tda 23.883 98 +ANGLe HP0 F4 T0 23.883 98 +ANGLe HP0 F4 HP5 23.883 98 +ANGLe HP0 F4 HP0 23.883 98 +ANGLe HP0 F4 HPa 23.883 98 +ANGLe HP0 F5 F4 23.883 98 +ANGLe HP0 F5 F5 23.883 98 +ANGLe HP0 F5 Fa 23.883 98 +ANGLe HP0 F5 H0 23.883 98 +ANGLe HP0 F5 H5 23.883 98 +ANGLe HP0 F5 Hd 23.883 98 +ANGLe HP0 F5 Ha 23.883 98 +ANGLe HP0 F5 Hda 23.883 98 +ANGLe HP0 F5 Bda 23.883 98 +ANGLe HP0 F5 B0 23.883 98 +ANGLe HP0 F5 Tda 23.883 98 +ANGLe HP0 F5 T0 23.883 98 +ANGLe HP0 F5 HP5 23.883 98 +ANGLe HP0 F5 HP0 23.883 98 +ANGLe HP0 F5 HPa 23.883 98 +ANGLe HP0 Fa F4 23.883 98 +ANGLe HP0 Fa F5 23.883 98 +ANGLe HP0 Fa Fa 23.883 98 +ANGLe HP0 Fa H0 23.883 98 +ANGLe HP0 Fa H5 23.883 98 +ANGLe HP0 Fa Hd 23.883 98 +ANGLe HP0 Fa Ha 23.883 98 +ANGLe HP0 Fa Hda 23.883 98 +ANGLe HP0 Fa Bda 23.883 98 +ANGLe HP0 Fa B0 23.883 98 +ANGLe HP0 Fa Tda 23.883 98 +ANGLe HP0 Fa T0 23.883 98 +ANGLe HP0 Fa HP5 23.883 98 +ANGLe HP0 Fa HP0 23.883 98 +ANGLe HP0 Fa HPa 23.883 98 +ANGLe HP0 H0 F4 23.883 98 +ANGLe HP0 H0 F5 23.883 98 +ANGLe HP0 H0 Fa 23.883 98 +ANGLe HP0 H0 H0 23.883 98 +ANGLe HP0 H0 H5 23.883 98 +ANGLe HP0 H0 Hd 23.883 98 +ANGLe HP0 H0 Ha 23.883 98 +ANGLe HP0 H0 Hda 23.883 98 +ANGLe HP0 H0 Bda 23.883 98 +ANGLe HP0 H0 B0 23.883 98 +ANGLe HP0 H0 Tda 23.883 98 +ANGLe HP0 H0 T0 23.883 98 +ANGLe HP0 H0 HP5 23.883 98 +ANGLe HP0 H0 HP0 23.883 98 +ANGLe HP0 H0 HPa 23.883 98 +ANGLe HP0 H5 F4 23.883 98 +ANGLe HP0 H5 F5 23.883 98 +ANGLe HP0 H5 Fa 23.883 98 +ANGLe HP0 H5 H0 23.883 98 +ANGLe HP0 H5 H5 23.883 98 +ANGLe HP0 H5 Hd 23.883 98 +ANGLe HP0 H5 Ha 23.883 98 +ANGLe HP0 H5 Hda 23.883 98 +ANGLe HP0 H5 Bda 23.883 98 +ANGLe HP0 H5 B0 23.883 98 +ANGLe HP0 H5 Tda 23.883 98 +ANGLe HP0 H5 T0 23.883 98 +ANGLe HP0 H5 HP5 23.883 98 +ANGLe HP0 H5 HP0 23.883 98 +ANGLe HP0 H5 HPa 23.883 98 +ANGLe HP0 Hd F4 23.883 98 +ANGLe HP0 Hd F5 23.883 98 +ANGLe HP0 Hd Fa 23.883 98 +ANGLe HP0 Hd H0 23.883 98 +ANGLe HP0 Hd H5 23.883 98 +ANGLe HP0 Hd Hd 23.883 98 +ANGLe HP0 Hd Ha 23.883 98 +ANGLe HP0 Hd Hda 23.883 98 +ANGLe HP0 Hd Bda 23.883 98 +ANGLe HP0 Hd B0 23.883 98 +ANGLe HP0 Hd Tda 23.883 98 +ANGLe HP0 Hd T0 23.883 98 +ANGLe HP0 Hd HP5 23.883 98 +ANGLe HP0 Hd HP0 23.883 98 +ANGLe HP0 Hd HPa 23.883 98 +ANGLe HP0 Ha F4 23.883 98 +ANGLe HP0 Ha F5 23.883 98 +ANGLe HP0 Ha Fa 23.883 98 +ANGLe HP0 Ha H0 23.883 98 +ANGLe HP0 Ha H5 23.883 98 +ANGLe HP0 Ha Hd 23.883 98 +ANGLe HP0 Ha Ha 23.883 98 +ANGLe HP0 Ha Hda 23.883 98 +ANGLe HP0 Ha Bda 23.883 98 +ANGLe HP0 Ha B0 23.883 98 +ANGLe HP0 Ha Tda 23.883 98 +ANGLe HP0 Ha T0 23.883 98 +ANGLe HP0 Ha HP5 23.883 98 +ANGLe HP0 Ha HP0 23.883 98 +ANGLe HP0 Ha HPa 23.883 98 +ANGLe HP0 Hda F4 23.883 98 +ANGLe HP0 Hda F5 23.883 98 +ANGLe HP0 Hda Fa 23.883 98 +ANGLe HP0 Hda H0 23.883 98 +ANGLe HP0 Hda H5 23.883 98 +ANGLe HP0 Hda Hd 23.883 98 +ANGLe HP0 Hda Ha 23.883 98 +ANGLe HP0 Hda Hda 23.883 98 +ANGLe HP0 Hda Bda 23.883 98 +ANGLe HP0 Hda B0 23.883 98 +ANGLe HP0 Hda Tda 23.883 98 +ANGLe HP0 Hda T0 23.883 98 +ANGLe HP0 Hda HP5 23.883 98 +ANGLe HP0 Hda HP0 23.883 98 +ANGLe HP0 Hda HPa 23.883 98 +ANGLe HP0 Bda F4 23.883 98 +ANGLe HP0 Bda F5 23.883 98 +ANGLe HP0 Bda Fa 23.883 98 +ANGLe HP0 Bda H0 23.883 98 +ANGLe HP0 Bda H5 23.883 98 +ANGLe HP0 Bda Hd 23.883 98 +ANGLe HP0 Bda Ha 23.883 98 +ANGLe HP0 Bda Hda 23.883 98 +ANGLe HP0 Bda Bda 23.883 98 +ANGLe HP0 Bda B0 23.883 98 +ANGLe HP0 Bda Tda 23.883 98 +ANGLe HP0 Bda T0 23.883 98 +ANGLe HP0 Bda HP5 23.883 98 +ANGLe HP0 Bda HP0 23.883 98 +ANGLe HP0 Bda HPa 23.883 98 +ANGLe HP0 B0 F4 23.883 98 +ANGLe HP0 B0 F5 23.883 98 +ANGLe HP0 B0 Fa 23.883 98 +ANGLe HP0 B0 H0 23.883 98 +ANGLe HP0 B0 H5 23.883 98 +ANGLe HP0 B0 Hd 23.883 98 +ANGLe HP0 B0 Ha 23.883 98 +ANGLe HP0 B0 Hda 23.883 98 +ANGLe HP0 B0 Bda 23.883 98 +ANGLe HP0 B0 B0 23.883 98 +ANGLe HP0 B0 Tda 23.883 98 +ANGLe HP0 B0 T0 23.883 98 +ANGLe HP0 B0 HP5 23.883 98 +ANGLe HP0 B0 HP0 23.883 98 +ANGLe HP0 B0 HPa 23.883 98 +ANGLe HP0 Tda F4 23.883 98 +ANGLe HP0 Tda F5 23.883 98 +ANGLe HP0 Tda Fa 23.883 98 +ANGLe HP0 Tda H0 23.883 98 +ANGLe HP0 Tda H5 23.883 98 +ANGLe HP0 Tda Hd 23.883 98 +ANGLe HP0 Tda Ha 23.883 98 +ANGLe HP0 Tda Hda 23.883 98 +ANGLe HP0 Tda Bda 23.883 98 +ANGLe HP0 Tda B0 23.883 98 +ANGLe HP0 Tda Tda 23.883 98 +ANGLe HP0 Tda T0 23.883 98 +ANGLe HP0 Tda HP5 23.883 98 +ANGLe HP0 Tda HP0 23.883 98 +ANGLe HP0 Tda HPa 23.883 98 +ANGLe HP0 T0 F4 23.883 98 +ANGLe HP0 T0 F5 23.883 98 +ANGLe HP0 T0 Fa 23.883 98 +ANGLe HP0 T0 H0 23.883 98 +ANGLe HP0 T0 H5 23.883 98 +ANGLe HP0 T0 Hd 23.883 98 +ANGLe HP0 T0 Ha 23.883 98 +ANGLe HP0 T0 Hda 23.883 98 +ANGLe HP0 T0 Bda 23.883 98 +ANGLe HP0 T0 B0 23.883 98 +ANGLe HP0 T0 Tda 23.883 98 +ANGLe HP0 T0 T0 23.883 98 +ANGLe HP0 T0 HP5 23.883 98 +ANGLe HP0 T0 HP0 23.883 98 +ANGLe HP0 T0 HPa 23.883 98 +ANGLe HP0 HP5 F4 23.883 98 +ANGLe HP0 HP5 F5 23.883 98 +ANGLe HP0 HP5 Fa 23.883 98 +ANGLe HP0 HP5 H0 23.883 98 +ANGLe HP0 HP5 H5 23.883 98 +ANGLe HP0 HP5 Hd 23.883 98 +ANGLe HP0 HP5 Ha 23.883 98 +ANGLe HP0 HP5 Hda 23.883 98 +ANGLe HP0 HP5 Bda 23.883 98 +ANGLe HP0 HP5 B0 23.883 98 +ANGLe HP0 HP5 Tda 23.883 98 +ANGLe HP0 HP5 T0 23.883 98 +ANGLe HP0 HP5 HP5 23.883 98 +ANGLe HP0 HP5 HP0 23.883 98 +ANGLe HP0 HP5 HPa 23.883 98 +ANGLe HP0 HP0 F4 23.883 98 +ANGLe HP0 HP0 F5 23.883 98 +ANGLe HP0 HP0 Fa 23.883 98 +ANGLe HP0 HP0 H0 23.883 98 +ANGLe HP0 HP0 H5 23.883 98 +ANGLe HP0 HP0 Hd 23.883 98 +ANGLe HP0 HP0 Ha 23.883 98 +ANGLe HP0 HP0 Hda 23.883 98 +ANGLe HP0 HP0 Bda 23.883 98 +ANGLe HP0 HP0 B0 23.883 98 +ANGLe HP0 HP0 Tda 23.883 98 +ANGLe HP0 HP0 T0 23.883 98 +ANGLe HP0 HP0 HP5 23.883 98 +ANGLe HP0 HP0 HP0 23.883 98 +ANGLe HP0 HP0 HPa 23.883 98 +ANGLe HP0 HPa F4 23.883 98 +ANGLe HP0 HPa F5 23.883 98 +ANGLe HP0 HPa Fa 23.883 98 +ANGLe HP0 HPa H0 23.883 98 +ANGLe HP0 HPa H5 23.883 98 +ANGLe HP0 HPa Hd 23.883 98 +ANGLe HP0 HPa Ha 23.883 98 +ANGLe HP0 HPa Hda 23.883 98 +ANGLe HP0 HPa Bda 23.883 98 +ANGLe HP0 HPa B0 23.883 98 +ANGLe HP0 HPa Tda 23.883 98 +ANGLe HP0 HPa T0 23.883 98 +ANGLe HP0 HPa HP5 23.883 98 +ANGLe HP0 HPa HP0 23.883 98 +ANGLe HP0 HPa HPa 23.883 98 +ANGLe HPa F4 F4 23.883 98 +ANGLe HPa F4 F5 23.883 98 +ANGLe HPa F4 Fa 23.883 98 +ANGLe HPa F4 H0 23.883 98 +ANGLe HPa F4 H5 23.883 98 +ANGLe HPa F4 Hd 23.883 98 +ANGLe HPa F4 Ha 23.883 98 +ANGLe HPa F4 Hda 23.883 98 +ANGLe HPa F4 Bda 23.883 98 +ANGLe HPa F4 B0 23.883 98 +ANGLe HPa F4 Tda 23.883 98 +ANGLe HPa F4 T0 23.883 98 +ANGLe HPa F4 HP5 23.883 98 +ANGLe HPa F4 HP0 23.883 98 +ANGLe HPa F4 HPa 23.883 98 +ANGLe HPa F5 F4 23.883 98 +ANGLe HPa F5 F5 23.883 98 +ANGLe HPa F5 Fa 23.883 98 +ANGLe HPa F5 H0 23.883 98 +ANGLe HPa F5 H5 23.883 98 +ANGLe HPa F5 Hd 23.883 98 +ANGLe HPa F5 Ha 23.883 98 +ANGLe HPa F5 Hda 23.883 98 +ANGLe HPa F5 Bda 23.883 98 +ANGLe HPa F5 B0 23.883 98 +ANGLe HPa F5 Tda 23.883 98 +ANGLe HPa F5 T0 23.883 98 +ANGLe HPa F5 HP5 23.883 98 +ANGLe HPa F5 HP0 23.883 98 +ANGLe HPa F5 HPa 23.883 98 +ANGLe HPa Fa F4 23.883 98 +ANGLe HPa Fa F5 23.883 98 +ANGLe HPa Fa Fa 23.883 98 +ANGLe HPa Fa H0 23.883 98 +ANGLe HPa Fa H5 23.883 98 +ANGLe HPa Fa Hd 23.883 98 +ANGLe HPa Fa Ha 23.883 98 +ANGLe HPa Fa Hda 23.883 98 +ANGLe HPa Fa Bda 23.883 98 +ANGLe HPa Fa B0 23.883 98 +ANGLe HPa Fa Tda 23.883 98 +ANGLe HPa Fa T0 23.883 98 +ANGLe HPa Fa HP5 23.883 98 +ANGLe HPa Fa HP0 23.883 98 +ANGLe HPa Fa HPa 23.883 98 +ANGLe HPa H0 F4 23.883 98 +ANGLe HPa H0 F5 23.883 98 +ANGLe HPa H0 Fa 23.883 98 +ANGLe HPa H0 H0 23.883 98 +ANGLe HPa H0 H5 23.883 98 +ANGLe HPa H0 Hd 23.883 98 +ANGLe HPa H0 Ha 23.883 98 +ANGLe HPa H0 Hda 23.883 98 +ANGLe HPa H0 Bda 23.883 98 +ANGLe HPa H0 B0 23.883 98 +ANGLe HPa H0 Tda 23.883 98 +ANGLe HPa H0 T0 23.883 98 +ANGLe HPa H0 HP5 23.883 98 +ANGLe HPa H0 HP0 23.883 98 +ANGLe HPa H0 HPa 23.883 98 +ANGLe HPa H5 F4 23.883 98 +ANGLe HPa H5 F5 23.883 98 +ANGLe HPa H5 Fa 23.883 98 +ANGLe HPa H5 H0 23.883 98 +ANGLe HPa H5 H5 23.883 98 +ANGLe HPa H5 Hd 23.883 98 +ANGLe HPa H5 Ha 23.883 98 +ANGLe HPa H5 Hda 23.883 98 +ANGLe HPa H5 Bda 23.883 98 +ANGLe HPa H5 B0 23.883 98 +ANGLe HPa H5 Tda 23.883 98 +ANGLe HPa H5 T0 23.883 98 +ANGLe HPa H5 HP5 23.883 98 +ANGLe HPa H5 HP0 23.883 98 +ANGLe HPa H5 HPa 23.883 98 +ANGLe HPa Hd F4 23.883 98 +ANGLe HPa Hd F5 23.883 98 +ANGLe HPa Hd Fa 23.883 98 +ANGLe HPa Hd H0 23.883 98 +ANGLe HPa Hd H5 23.883 98 +ANGLe HPa Hd Hd 23.883 98 +ANGLe HPa Hd Ha 23.883 98 +ANGLe HPa Hd Hda 23.883 98 +ANGLe HPa Hd Bda 23.883 98 +ANGLe HPa Hd B0 23.883 98 +ANGLe HPa Hd Tda 23.883 98 +ANGLe HPa Hd T0 23.883 98 +ANGLe HPa Hd HP5 23.883 98 +ANGLe HPa Hd HP0 23.883 98 +ANGLe HPa Hd HPa 23.883 98 +ANGLe HPa Ha F4 23.883 98 +ANGLe HPa Ha F5 23.883 98 +ANGLe HPa Ha Fa 23.883 98 +ANGLe HPa Ha H0 23.883 98 +ANGLe HPa Ha H5 23.883 98 +ANGLe HPa Ha Hd 23.883 98 +ANGLe HPa Ha Ha 23.883 98 +ANGLe HPa Ha Hda 23.883 98 +ANGLe HPa Ha Bda 23.883 98 +ANGLe HPa Ha B0 23.883 98 +ANGLe HPa Ha Tda 23.883 98 +ANGLe HPa Ha T0 23.883 98 +ANGLe HPa Ha HP5 23.883 98 +ANGLe HPa Ha HP0 23.883 98 +ANGLe HPa Ha HPa 23.883 98 +ANGLe HPa Hda F4 23.883 98 +ANGLe HPa Hda F5 23.883 98 +ANGLe HPa Hda Fa 23.883 98 +ANGLe HPa Hda H0 23.883 98 +ANGLe HPa Hda H5 23.883 98 +ANGLe HPa Hda Hd 23.883 98 +ANGLe HPa Hda Ha 23.883 98 +ANGLe HPa Hda Hda 23.883 98 +ANGLe HPa Hda Bda 23.883 98 +ANGLe HPa Hda B0 23.883 98 +ANGLe HPa Hda Tda 23.883 98 +ANGLe HPa Hda T0 23.883 98 +ANGLe HPa Hda HP5 23.883 98 +ANGLe HPa Hda HP0 23.883 98 +ANGLe HPa Hda HPa 23.883 98 +ANGLe HPa Bda F4 23.883 98 +ANGLe HPa Bda F5 23.883 98 +ANGLe HPa Bda Fa 23.883 98 +ANGLe HPa Bda H0 23.883 98 +ANGLe HPa Bda H5 23.883 98 +ANGLe HPa Bda Hd 23.883 98 +ANGLe HPa Bda Ha 23.883 98 +ANGLe HPa Bda Hda 23.883 98 +ANGLe HPa Bda Bda 23.883 98 +ANGLe HPa Bda B0 23.883 98 +ANGLe HPa Bda Tda 23.883 98 +ANGLe HPa Bda T0 23.883 98 +ANGLe HPa Bda HP5 23.883 98 +ANGLe HPa Bda HP0 23.883 98 +ANGLe HPa Bda HPa 23.883 98 +ANGLe HPa B0 F4 23.883 98 +ANGLe HPa B0 F5 23.883 98 +ANGLe HPa B0 Fa 23.883 98 +ANGLe HPa B0 H0 23.883 98 +ANGLe HPa B0 H5 23.883 98 +ANGLe HPa B0 Hd 23.883 98 +ANGLe HPa B0 Ha 23.883 98 +ANGLe HPa B0 Hda 23.883 98 +ANGLe HPa B0 Bda 23.883 98 +ANGLe HPa B0 B0 23.883 98 +ANGLe HPa B0 Tda 23.883 98 +ANGLe HPa B0 T0 23.883 98 +ANGLe HPa B0 HP5 23.883 98 +ANGLe HPa B0 HP0 23.883 98 +ANGLe HPa B0 HPa 23.883 98 +ANGLe HPa Tda F4 23.883 98 +ANGLe HPa Tda F5 23.883 98 +ANGLe HPa Tda Fa 23.883 98 +ANGLe HPa Tda H0 23.883 98 +ANGLe HPa Tda H5 23.883 98 +ANGLe HPa Tda Hd 23.883 98 +ANGLe HPa Tda Ha 23.883 98 +ANGLe HPa Tda Hda 23.883 98 +ANGLe HPa Tda Bda 23.883 98 +ANGLe HPa Tda B0 23.883 98 +ANGLe HPa Tda Tda 23.883 98 +ANGLe HPa Tda T0 23.883 98 +ANGLe HPa Tda HP5 23.883 98 +ANGLe HPa Tda HP0 23.883 98 +ANGLe HPa Tda HPa 23.883 98 +ANGLe HPa T0 F4 23.883 98 +ANGLe HPa T0 F5 23.883 98 +ANGLe HPa T0 Fa 23.883 98 +ANGLe HPa T0 H0 23.883 98 +ANGLe HPa T0 H5 23.883 98 +ANGLe HPa T0 Hd 23.883 98 +ANGLe HPa T0 Ha 23.883 98 +ANGLe HPa T0 Hda 23.883 98 +ANGLe HPa T0 Bda 23.883 98 +ANGLe HPa T0 B0 23.883 98 +ANGLe HPa T0 Tda 23.883 98 +ANGLe HPa T0 T0 23.883 98 +ANGLe HPa T0 HP5 23.883 98 +ANGLe HPa T0 HP0 23.883 98 +ANGLe HPa T0 HPa 23.883 98 +ANGLe HPa HP5 F4 23.883 98 +ANGLe HPa HP5 F5 23.883 98 +ANGLe HPa HP5 Fa 23.883 98 +ANGLe HPa HP5 H0 23.883 98 +ANGLe HPa HP5 H5 23.883 98 +ANGLe HPa HP5 Hd 23.883 98 +ANGLe HPa HP5 Ha 23.883 98 +ANGLe HPa HP5 Hda 23.883 98 +ANGLe HPa HP5 Bda 23.883 98 +ANGLe HPa HP5 B0 23.883 98 +ANGLe HPa HP5 Tda 23.883 98 +ANGLe HPa HP5 T0 23.883 98 +ANGLe HPa HP5 HP5 23.883 98 +ANGLe HPa HP5 HP0 23.883 98 +ANGLe HPa HP5 HPa 23.883 98 +ANGLe HPa HP0 F4 23.883 98 +ANGLe HPa HP0 F5 23.883 98 +ANGLe HPa HP0 Fa 23.883 98 +ANGLe HPa HP0 H0 23.883 98 +ANGLe HPa HP0 H5 23.883 98 +ANGLe HPa HP0 Hd 23.883 98 +ANGLe HPa HP0 Ha 23.883 98 +ANGLe HPa HP0 Hda 23.883 98 +ANGLe HPa HP0 Bda 23.883 98 +ANGLe HPa HP0 B0 23.883 98 +ANGLe HPa HP0 Tda 23.883 98 +ANGLe HPa HP0 T0 23.883 98 +ANGLe HPa HP0 HP5 23.883 98 +ANGLe HPa HP0 HP0 23.883 98 +ANGLe HPa HP0 HPa 23.883 98 +ANGLe HPa HPa F4 23.883 98 +ANGLe HPa HPa F5 23.883 98 +ANGLe HPa HPa Fa 23.883 98 +ANGLe HPa HPa H0 23.883 98 +ANGLe HPa HPa H5 23.883 98 +ANGLe HPa HPa Hd 23.883 98 +ANGLe HPa HPa Ha 23.883 98 +ANGLe HPa HPa Hda 23.883 98 +ANGLe HPa HPa Bda 23.883 98 +ANGLe HPa HPa B0 23.883 98 +ANGLe HPa HPa Tda 23.883 98 +ANGLe HPa HPa T0 23.883 98 +ANGLe HPa HPa HP5 23.883 98 +ANGLe HPa HPa HP0 23.883 98 +ANGLe HPa HPa HPa 23.883 98 + + +{* BBS angles *} +ANGLe F4 F4 AC1 5.971 100 +ANGLe F4 F5 AC1 5.971 100 +ANGLe F4 Fa AC1 5.971 100 +ANGLe F4 H0 AC1 5.971 100 +ANGLe F4 H5 AC1 5.971 100 +ANGLe F4 Hd AC1 5.971 100 +ANGLe F4 Ha AC1 5.971 100 +ANGLe F4 Hda AC1 5.971 100 +ANGLe F4 Bda AC1 5.971 100 +ANGLe F4 B0 AC1 5.971 100 +ANGLe F4 Tda AC1 5.971 100 +ANGLe F4 T0 AC1 5.971 100 +ANGLe F4 HP5 AC1 5.971 100 +ANGLe F4 HP0 AC1 5.971 100 +ANGLe F4 HPa AC1 5.971 100 +ANGLe F5 F4 AC1 5.971 100 +ANGLe F5 F5 AC1 5.971 100 +ANGLe F5 Fa AC1 5.971 100 +ANGLe F5 H0 AC1 5.971 100 +ANGLe F5 H5 AC1 5.971 100 +ANGLe F5 Hd AC1 5.971 100 +ANGLe F5 Ha AC1 5.971 100 +ANGLe F5 Hda AC1 5.971 100 +ANGLe F5 Bda AC1 5.971 100 +ANGLe F5 B0 AC1 5.971 100 +ANGLe F5 Tda AC1 5.971 100 +ANGLe F5 T0 AC1 5.971 100 +ANGLe F5 HP5 AC1 5.971 100 +ANGLe F5 HP0 AC1 5.971 100 +ANGLe F5 HPa AC1 5.971 100 +ANGLe Fa F4 AC1 5.971 100 +ANGLe Fa F5 AC1 5.971 100 +ANGLe Fa Fa AC1 5.971 100 +ANGLe Fa H0 AC1 5.971 100 +ANGLe Fa H5 AC1 5.971 100 +ANGLe Fa Hd AC1 5.971 100 +ANGLe Fa Ha AC1 5.971 100 +ANGLe Fa Hda AC1 5.971 100 +ANGLe Fa Bda AC1 5.971 100 +ANGLe Fa B0 AC1 5.971 100 +ANGLe Fa Tda AC1 5.971 100 +ANGLe Fa T0 AC1 5.971 100 +ANGLe Fa HP5 AC1 5.971 100 +ANGLe Fa HP0 AC1 5.971 100 +ANGLe Fa HPa AC1 5.971 100 +ANGLe H0 F4 AC1 5.971 100 +ANGLe H0 F5 AC1 5.971 100 +ANGLe H0 Fa AC1 5.971 100 +ANGLe H0 H0 AC1 5.971 100 +ANGLe H0 H5 AC1 5.971 100 +ANGLe H0 Hd AC1 5.971 100 +ANGLe H0 Ha AC1 5.971 100 +ANGLe H0 Hda AC1 5.971 100 +ANGLe H0 Bda AC1 5.971 100 +ANGLe H0 B0 AC1 5.971 100 +ANGLe H0 Tda AC1 5.971 100 +ANGLe H0 T0 AC1 5.971 100 +ANGLe H0 HP5 AC1 5.971 100 +ANGLe H0 HP0 AC1 5.971 100 +ANGLe H0 HPa AC1 5.971 100 +ANGLe H5 F4 AC1 5.971 100 +ANGLe H5 F5 AC1 5.971 100 +ANGLe H5 Fa AC1 5.971 100 +ANGLe H5 H0 AC1 5.971 100 +ANGLe H5 H5 AC1 5.971 100 +ANGLe H5 Hd AC1 5.971 100 +ANGLe H5 Ha AC1 5.971 100 +ANGLe H5 Hda AC1 5.971 100 +ANGLe H5 Bda AC1 5.971 100 +ANGLe H5 B0 AC1 5.971 100 +ANGLe H5 Tda AC1 5.971 100 +ANGLe H5 T0 AC1 5.971 100 +ANGLe H5 HP5 AC1 5.971 100 +ANGLe H5 HP0 AC1 5.971 100 +ANGLe H5 HPa AC1 5.971 100 +ANGLe Hd F4 AC1 5.971 100 +ANGLe Hd F5 AC1 5.971 100 +ANGLe Hd Fa AC1 5.971 100 +ANGLe Hd H0 AC1 5.971 100 +ANGLe Hd H5 AC1 5.971 100 +ANGLe Hd Hd AC1 5.971 100 +ANGLe Hd Ha AC1 5.971 100 +ANGLe Hd Hda AC1 5.971 100 +ANGLe Hd Bda AC1 5.971 100 +ANGLe Hd B0 AC1 5.971 100 +ANGLe Hd Tda AC1 5.971 100 +ANGLe Hd T0 AC1 5.971 100 +ANGLe Hd HP5 AC1 5.971 100 +ANGLe Hd HP0 AC1 5.971 100 +ANGLe 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5.971 100 +ANGLe Tda T0 AC1 5.971 100 +ANGLe Tda HP5 AC1 5.971 100 +ANGLe Tda HP0 AC1 5.971 100 +ANGLe Tda HPa AC1 5.971 100 +ANGLe T0 F4 AC1 5.971 100 +ANGLe T0 F5 AC1 5.971 100 +ANGLe T0 Fa AC1 5.971 100 +ANGLe T0 H0 AC1 5.971 100 +ANGLe T0 H5 AC1 5.971 100 +ANGLe T0 Hd AC1 5.971 100 +ANGLe T0 Ha AC1 5.971 100 +ANGLe T0 Hda AC1 5.971 100 +ANGLe T0 Bda AC1 5.971 100 +ANGLe T0 B0 AC1 5.971 100 +ANGLe T0 Tda AC1 5.971 100 +ANGLe T0 T0 AC1 5.971 100 +ANGLe T0 HP5 AC1 5.971 100 +ANGLe T0 HP0 AC1 5.971 100 +ANGLe T0 HPa AC1 5.971 100 +ANGLe HP5 F4 AC1 5.971 100 +ANGLe HP5 F5 AC1 5.971 100 +ANGLe HP5 Fa AC1 5.971 100 +ANGLe HP5 H0 AC1 5.971 100 +ANGLe HP5 H5 AC1 5.971 100 +ANGLe HP5 Hd AC1 5.971 100 +ANGLe HP5 Ha AC1 5.971 100 +ANGLe HP5 Hda AC1 5.971 100 +ANGLe HP5 Bda AC1 5.971 100 +ANGLe HP5 B0 AC1 5.971 100 +ANGLe HP5 Tda AC1 5.971 100 +ANGLe HP5 T0 AC1 5.971 100 +ANGLe HP5 HP5 AC1 5.971 100 +ANGLe HP5 HP0 AC1 5.971 100 +ANGLe HP5 HPa AC1 5.971 100 +ANGLe HP0 F4 AC1 5.971 100 +ANGLe HP0 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100 +ANGLe F4 Hda AC2 5.971 100 +ANGLe F4 Bda AC2 5.971 100 +ANGLe F4 B0 AC2 5.971 100 +ANGLe F4 Tda AC2 5.971 100 +ANGLe F4 T0 AC2 5.971 100 +ANGLe F4 HP5 AC2 5.971 100 +ANGLe F4 HP0 AC2 5.971 100 +ANGLe F4 HPa AC2 5.971 100 +ANGLe F5 F4 AC2 5.971 100 +ANGLe F5 F5 AC2 5.971 100 +ANGLe F5 Fa AC2 5.971 100 +ANGLe F5 H0 AC2 5.971 100 +ANGLe F5 H5 AC2 5.971 100 +ANGLe F5 Hd AC2 5.971 100 +ANGLe F5 Ha AC2 5.971 100 +ANGLe F5 Hda AC2 5.971 100 +ANGLe F5 Bda AC2 5.971 100 +ANGLe F5 B0 AC2 5.971 100 +ANGLe F5 Tda AC2 5.971 100 +ANGLe F5 T0 AC2 5.971 100 +ANGLe F5 HP5 AC2 5.971 100 +ANGLe F5 HP0 AC2 5.971 100 +ANGLe F5 HPa AC2 5.971 100 +ANGLe Fa F4 AC2 5.971 100 +ANGLe Fa F5 AC2 5.971 100 +ANGLe Fa Fa AC2 5.971 100 +ANGLe Fa H0 AC2 5.971 100 +ANGLe Fa H5 AC2 5.971 100 +ANGLe Fa Hd AC2 5.971 100 +ANGLe Fa Ha AC2 5.971 100 +ANGLe Fa Hda AC2 5.971 100 +ANGLe Fa Bda AC2 5.971 100 +ANGLe Fa B0 AC2 5.971 100 +ANGLe Fa Tda AC2 5.971 100 +ANGLe Fa T0 AC2 5.971 100 +ANGLe Fa HP5 AC2 5.971 100 +ANGLe 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5.971 100 +ANGLe F4 H0 HC4 5.971 100 +ANGLe F4 H5 HC4 5.971 100 +ANGLe F4 Hd HC4 5.971 100 +ANGLe F4 Ha HC4 5.971 100 +ANGLe F4 Hda HC4 5.971 100 +ANGLe F4 Bda HC4 5.971 100 +ANGLe F4 B0 HC4 5.971 100 +ANGLe F4 Tda HC4 5.971 100 +ANGLe F4 T0 HC4 5.971 100 +ANGLe F4 HP5 HC4 5.971 100 +ANGLe F4 HP0 HC4 5.971 100 +ANGLe F4 HPa HC4 5.971 100 +ANGLe F5 F4 HC4 5.971 100 +ANGLe F5 F5 HC4 5.971 100 +ANGLe F5 Fa HC4 5.971 100 +ANGLe F5 H0 HC4 5.971 100 +ANGLe F5 H5 HC4 5.971 100 +ANGLe F5 Hd HC4 5.971 100 +ANGLe F5 Ha HC4 5.971 100 +ANGLe F5 Hda HC4 5.971 100 +ANGLe F5 Bda HC4 5.971 100 +ANGLe F5 B0 HC4 5.971 100 +ANGLe F5 Tda HC4 5.971 100 +ANGLe F5 T0 HC4 5.971 100 +ANGLe F5 HP5 HC4 5.971 100 +ANGLe F5 HP0 HC4 5.971 100 +ANGLe F5 HPa HC4 5.971 100 +ANGLe Fa F4 HC4 5.971 100 +ANGLe Fa F5 HC4 5.971 100 +ANGLe Fa Fa HC4 5.971 100 +ANGLe Fa H0 HC4 5.971 100 +ANGLe Fa H5 HC4 5.971 100 +ANGLe Fa Hd HC4 5.971 100 +ANGLe Fa Ha HC4 5.971 100 +ANGLe Fa Hda HC4 5.971 100 +ANGLe Fa Bda HC4 5.971 100 +ANGLe Fa B0 HC4 5.971 100 +ANGLe Fa Tda HC4 5.971 100 +ANGLe Fa T0 HC4 5.971 100 +ANGLe Fa HP5 HC4 5.971 100 +ANGLe Fa HP0 HC4 5.971 100 +ANGLe Fa HPa HC4 5.971 100 +ANGLe H0 F4 HC4 5.971 100 +ANGLe H0 F5 HC4 5.971 100 +ANGLe H0 Fa HC4 5.971 100 +ANGLe H0 H0 HC4 5.971 100 +ANGLe H0 H5 HC4 5.971 100 +ANGLe H0 Hd HC4 5.971 100 +ANGLe H0 Ha HC4 5.971 100 +ANGLe H0 Hda HC4 5.971 100 +ANGLe H0 Bda HC4 5.971 100 +ANGLe H0 B0 HC4 5.971 100 +ANGLe H0 Tda HC4 5.971 100 +ANGLe H0 T0 HC4 5.971 100 +ANGLe H0 HP5 HC4 5.971 100 +ANGLe H0 HP0 HC4 5.971 100 +ANGLe H0 HPa HC4 5.971 100 +ANGLe H5 F4 HC4 5.971 100 +ANGLe H5 F5 HC4 5.971 100 +ANGLe H5 Fa HC4 5.971 100 +ANGLe H5 H0 HC4 5.971 100 +ANGLe H5 H5 HC4 5.971 100 +ANGLe H5 Hd HC4 5.971 100 +ANGLe H5 Ha HC4 5.971 100 +ANGLe H5 Hda HC4 5.971 100 +ANGLe H5 Bda HC4 5.971 100 +ANGLe H5 B0 HC4 5.971 100 +ANGLe H5 Tda HC4 5.971 100 +ANGLe H5 T0 HC4 5.971 100 +ANGLe H5 HP5 HC4 5.971 100 +ANGLe H5 HP0 HC4 5.971 100 +ANGLe H5 HPa HC4 5.971 100 +ANGLe Hd F4 HC4 5.971 100 +ANGLe Hd F5 HC4 5.971 100 +ANGLe Hd Fa HC4 5.971 100 +ANGLe Hd H0 HC4 5.971 100 +ANGLe Hd H5 HC4 5.971 100 +ANGLe Hd Hd HC4 5.971 100 +ANGLe Hd Ha HC4 5.971 100 +ANGLe Hd Hda HC4 5.971 100 +ANGLe Hd Bda HC4 5.971 100 +ANGLe Hd B0 HC4 5.971 100 +ANGLe Hd Tda HC4 5.971 100 +ANGLe Hd T0 HC4 5.971 100 +ANGLe Hd HP5 HC4 5.971 100 +ANGLe Hd HP0 HC4 5.971 100 +ANGLe Hd HPa HC4 5.971 100 +ANGLe Ha F4 HC4 5.971 100 +ANGLe Ha F5 HC4 5.971 100 +ANGLe Ha Fa HC4 5.971 100 +ANGLe Ha H0 HC4 5.971 100 +ANGLe Ha H5 HC4 5.971 100 +ANGLe Ha Hd HC4 5.971 100 +ANGLe Ha Ha HC4 5.971 100 +ANGLe Ha Hda HC4 5.971 100 +ANGLe Ha Bda HC4 5.971 100 +ANGLe Ha B0 HC4 5.971 100 +ANGLe Ha Tda HC4 5.971 100 +ANGLe Ha T0 HC4 5.971 100 +ANGLe Ha HP5 HC4 5.971 100 +ANGLe Ha HP0 HC4 5.971 100 +ANGLe Ha HPa HC4 5.971 100 +ANGLe Hda F4 HC4 5.971 100 +ANGLe Hda F5 HC4 5.971 100 +ANGLe Hda Fa HC4 5.971 100 +ANGLe Hda H0 HC4 5.971 100 +ANGLe Hda H5 HC4 5.971 100 +ANGLe Hda Hd HC4 5.971 100 +ANGLe Hda Ha HC4 5.971 100 +ANGLe Hda Hda HC4 5.971 100 +ANGLe Hda Bda HC4 5.971 100 +ANGLe Hda B0 HC4 5.971 100 +ANGLe Hda Tda HC4 5.971 100 +ANGLe Hda T0 HC4 5.971 100 +ANGLe Hda HP5 HC4 5.971 100 +ANGLe Hda HP0 HC4 5.971 100 +ANGLe Hda HPa HC4 5.971 100 +ANGLe Bda F4 HC4 5.971 100 +ANGLe Bda F5 HC4 5.971 100 +ANGLe Bda Fa HC4 5.971 100 +ANGLe Bda H0 HC4 5.971 100 +ANGLe Bda H5 HC4 5.971 100 +ANGLe Bda Hd HC4 5.971 100 +ANGLe Bda Ha HC4 5.971 100 +ANGLe Bda Hda HC4 5.971 100 +ANGLe Bda Bda HC4 5.971 100 +ANGLe Bda B0 HC4 5.971 100 +ANGLe Bda Tda HC4 5.971 100 +ANGLe Bda T0 HC4 5.971 100 +ANGLe Bda HP5 HC4 5.971 100 +ANGLe Bda HP0 HC4 5.971 100 +ANGLe Bda HPa HC4 5.971 100 +ANGLe B0 F4 HC4 5.971 100 +ANGLe B0 F5 HC4 5.971 100 +ANGLe B0 Fa HC4 5.971 100 +ANGLe B0 H0 HC4 5.971 100 +ANGLe B0 H5 HC4 5.971 100 +ANGLe B0 Hd HC4 5.971 100 +ANGLe B0 Ha HC4 5.971 100 +ANGLe B0 Hda HC4 5.971 100 +ANGLe B0 Bda HC4 5.971 100 +ANGLe B0 B0 HC4 5.971 100 +ANGLe B0 Tda HC4 5.971 100 +ANGLe B0 T0 HC4 5.971 100 +ANGLe B0 HP5 HC4 5.971 100 +ANGLe B0 HP0 HC4 5.971 100 +ANGLe B0 HPa HC4 5.971 100 +ANGLe Tda F4 HC4 5.971 100 +ANGLe Tda F5 HC4 5.971 100 +ANGLe Tda Fa HC4 5.971 100 +ANGLe Tda H0 HC4 5.971 100 +ANGLe Tda H5 HC4 5.971 100 +ANGLe Tda Hd HC4 5.971 100 +ANGLe Tda Ha HC4 5.971 100 +ANGLe Tda Hda HC4 5.971 100 +ANGLe Tda Bda HC4 5.971 100 +ANGLe Tda B0 HC4 5.971 100 +ANGLe Tda Tda HC4 5.971 100 +ANGLe Tda T0 HC4 5.971 100 +ANGLe Tda HP5 HC4 5.971 100 +ANGLe Tda HP0 HC4 5.971 100 +ANGLe Tda HPa HC4 5.971 100 +ANGLe T0 F4 HC4 5.971 100 +ANGLe T0 F5 HC4 5.971 100 +ANGLe T0 Fa HC4 5.971 100 +ANGLe T0 H0 HC4 5.971 100 +ANGLe T0 H5 HC4 5.971 100 +ANGLe T0 Hd HC4 5.971 100 +ANGLe T0 Ha HC4 5.971 100 +ANGLe T0 Hda HC4 5.971 100 +ANGLe T0 Bda HC4 5.971 100 +ANGLe T0 B0 HC4 5.971 100 +ANGLe T0 Tda HC4 5.971 100 +ANGLe T0 T0 HC4 5.971 100 +ANGLe T0 HP5 HC4 5.971 100 +ANGLe T0 HP0 HC4 5.971 100 +ANGLe T0 HPa HC4 5.971 100 +ANGLe HP5 F4 HC4 5.971 100 +ANGLe HP5 F5 HC4 5.971 100 +ANGLe HP5 Fa HC4 5.971 100 +ANGLe HP5 H0 HC4 5.971 100 +ANGLe HP5 H5 HC4 5.971 100 +ANGLe HP5 Hd HC4 5.971 100 +ANGLe HP5 Ha HC4 5.971 100 +ANGLe HP5 Hda HC4 5.971 100 +ANGLe HP5 Bda HC4 5.971 100 +ANGLe HP5 B0 HC4 5.971 100 +ANGLe HP5 Tda HC4 5.971 100 +ANGLe HP5 T0 HC4 5.971 100 +ANGLe HP5 HP5 HC4 5.971 100 +ANGLe HP5 HP0 HC4 5.971 100 +ANGLe HP5 HPa HC4 5.971 100 +ANGLe HP0 F4 HC4 5.971 100 +ANGLe HP0 F5 HC4 5.971 100 +ANGLe HP0 Fa HC4 5.971 100 +ANGLe HP0 H0 HC4 5.971 100 +ANGLe HP0 H5 HC4 5.971 100 +ANGLe HP0 Hd HC4 5.971 100 +ANGLe HP0 Ha HC4 5.971 100 +ANGLe HP0 Hda HC4 5.971 100 +ANGLe HP0 Bda HC4 5.971 100 +ANGLe HP0 B0 HC4 5.971 100 +ANGLe HP0 Tda HC4 5.971 100 +ANGLe HP0 T0 HC4 5.971 100 +ANGLe HP0 HP5 HC4 5.971 100 +ANGLe HP0 HP0 HC4 5.971 100 +ANGLe HP0 HPa HC4 5.971 100 +ANGLe HPa F4 HC4 5.971 100 +ANGLe HPa F5 HC4 5.971 100 +ANGLe HPa Fa HC4 5.971 100 +ANGLe HPa H0 HC4 5.971 100 +ANGLe HPa H5 HC4 5.971 100 +ANGLe HPa Hd HC4 5.971 100 +ANGLe HPa Ha HC4 5.971 100 +ANGLe HPa Hda HC4 5.971 100 +ANGLe HPa Bda HC4 5.971 100 +ANGLe HPa B0 HC4 5.971 100 +ANGLe HPa Tda HC4 5.971 100 +ANGLe HPa T0 HC4 5.971 100 +ANGLe HPa HP5 HC4 5.971 100 +ANGLe HPa HP0 HC4 5.971 100 +ANGLe HPa HPa HC4 5.971 100 +ANGLe F4 F4 LC1 5.971 100 +ANGLe F4 F5 LC1 5.971 100 +ANGLe F4 Fa LC1 5.971 100 +ANGLe F4 H0 LC1 5.971 100 +ANGLe F4 H5 LC1 5.971 100 +ANGLe F4 Hd LC1 5.971 100 +ANGLe F4 Ha LC1 5.971 100 +ANGLe F4 Hda LC1 5.971 100 +ANGLe F4 Bda LC1 5.971 100 +ANGLe F4 B0 LC1 5.971 100 +ANGLe F4 Tda LC1 5.971 100 +ANGLe F4 T0 LC1 5.971 100 +ANGLe F4 HP5 LC1 5.971 100 +ANGLe F4 HP0 LC1 5.971 100 +ANGLe F4 HPa LC1 5.971 100 +ANGLe F5 F4 LC1 5.971 100 +ANGLe F5 F5 LC1 5.971 100 +ANGLe F5 Fa LC1 5.971 100 +ANGLe F5 H0 LC1 5.971 100 +ANGLe F5 H5 LC1 5.971 100 +ANGLe F5 Hd LC1 5.971 100 +ANGLe F5 Ha LC1 5.971 100 +ANGLe F5 Hda LC1 5.971 100 +ANGLe F5 Bda LC1 5.971 100 +ANGLe F5 B0 LC1 5.971 100 +ANGLe F5 Tda LC1 5.971 100 +ANGLe F5 T0 LC1 5.971 100 +ANGLe F5 HP5 LC1 5.971 100 +ANGLe F5 HP0 LC1 5.971 100 +ANGLe F5 HPa LC1 5.971 100 +ANGLe Fa F4 LC1 5.971 100 +ANGLe Fa F5 LC1 5.971 100 +ANGLe Fa Fa LC1 5.971 100 +ANGLe Fa H0 LC1 5.971 100 +ANGLe Fa H5 LC1 5.971 100 +ANGLe Fa Hd LC1 5.971 100 +ANGLe Fa Ha LC1 5.971 100 +ANGLe Fa Hda LC1 5.971 100 +ANGLe Fa Bda LC1 5.971 100 +ANGLe Fa B0 LC1 5.971 100 +ANGLe Fa Tda LC1 5.971 100 +ANGLe Fa T0 LC1 5.971 100 +ANGLe Fa HP5 LC1 5.971 100 +ANGLe Fa HP0 LC1 5.971 100 +ANGLe Fa HPa LC1 5.971 100 +ANGLe H0 F4 LC1 5.971 100 +ANGLe H0 F5 LC1 5.971 100 +ANGLe H0 Fa LC1 5.971 100 +ANGLe H0 H0 LC1 5.971 100 +ANGLe H0 H5 LC1 5.971 100 +ANGLe H0 Hd LC1 5.971 100 +ANGLe H0 Ha LC1 5.971 100 +ANGLe H0 Hda LC1 5.971 100 +ANGLe H0 Bda LC1 5.971 100 +ANGLe H0 B0 LC1 5.971 100 +ANGLe H0 Tda LC1 5.971 100 +ANGLe H0 T0 LC1 5.971 100 +ANGLe H0 HP5 LC1 5.971 100 +ANGLe H0 HP0 LC1 5.971 100 +ANGLe H0 HPa LC1 5.971 100 +ANGLe H5 F4 LC1 5.971 100 +ANGLe H5 F5 LC1 5.971 100 +ANGLe H5 Fa LC1 5.971 100 +ANGLe H5 H0 LC1 5.971 100 +ANGLe H5 H5 LC1 5.971 100 +ANGLe H5 Hd LC1 5.971 100 +ANGLe H5 Ha LC1 5.971 100 +ANGLe H5 Hda LC1 5.971 100 +ANGLe H5 Bda LC1 5.971 100 +ANGLe H5 B0 LC1 5.971 100 +ANGLe H5 Tda LC1 5.971 100 +ANGLe H5 T0 LC1 5.971 100 +ANGLe H5 HP5 LC1 5.971 100 +ANGLe H5 HP0 LC1 5.971 100 +ANGLe H5 HPa LC1 5.971 100 +ANGLe Hd F4 LC1 5.971 100 +ANGLe Hd F5 LC1 5.971 100 +ANGLe Hd Fa LC1 5.971 100 +ANGLe Hd H0 LC1 5.971 100 +ANGLe Hd H5 LC1 5.971 100 +ANGLe Hd Hd LC1 5.971 100 +ANGLe Hd Ha LC1 5.971 100 +ANGLe Hd Hda LC1 5.971 100 +ANGLe Hd Bda LC1 5.971 100 +ANGLe Hd B0 LC1 5.971 100 +ANGLe Hd Tda LC1 5.971 100 +ANGLe Hd T0 LC1 5.971 100 +ANGLe Hd HP5 LC1 5.971 100 +ANGLe Hd HP0 LC1 5.971 100 +ANGLe Hd HPa LC1 5.971 100 +ANGLe Ha F4 LC1 5.971 100 +ANGLe Ha F5 LC1 5.971 100 +ANGLe Ha Fa LC1 5.971 100 +ANGLe Ha H0 LC1 5.971 100 +ANGLe Ha H5 LC1 5.971 100 +ANGLe Ha Hd LC1 5.971 100 +ANGLe Ha Ha LC1 5.971 100 +ANGLe Ha Hda LC1 5.971 100 +ANGLe Ha Bda LC1 5.971 100 +ANGLe Ha B0 LC1 5.971 100 +ANGLe Ha Tda LC1 5.971 100 +ANGLe Ha T0 LC1 5.971 100 +ANGLe Ha HP5 LC1 5.971 100 +ANGLe Ha HP0 LC1 5.971 100 +ANGLe Ha HPa LC1 5.971 100 +ANGLe Hda F4 LC1 5.971 100 +ANGLe Hda F5 LC1 5.971 100 +ANGLe Hda Fa LC1 5.971 100 +ANGLe Hda H0 LC1 5.971 100 +ANGLe Hda H5 LC1 5.971 100 +ANGLe Hda Hd LC1 5.971 100 +ANGLe Hda Ha LC1 5.971 100 +ANGLe Hda Hda LC1 5.971 100 +ANGLe Hda Bda LC1 5.971 100 +ANGLe Hda B0 LC1 5.971 100 +ANGLe Hda Tda LC1 5.971 100 +ANGLe Hda T0 LC1 5.971 100 +ANGLe Hda HP5 LC1 5.971 100 +ANGLe Hda HP0 LC1 5.971 100 +ANGLe Hda HPa LC1 5.971 100 +ANGLe Bda F4 LC1 5.971 100 +ANGLe Bda F5 LC1 5.971 100 +ANGLe Bda Fa LC1 5.971 100 +ANGLe Bda H0 LC1 5.971 100 +ANGLe Bda H5 LC1 5.971 100 +ANGLe Bda Hd LC1 5.971 100 +ANGLe Bda Ha LC1 5.971 100 +ANGLe Bda Hda LC1 5.971 100 +ANGLe Bda Bda LC1 5.971 100 +ANGLe Bda B0 LC1 5.971 100 +ANGLe Bda Tda LC1 5.971 100 +ANGLe Bda T0 LC1 5.971 100 +ANGLe Bda HP5 LC1 5.971 100 +ANGLe Bda HP0 LC1 5.971 100 +ANGLe Bda HPa LC1 5.971 100 +ANGLe B0 F4 LC1 5.971 100 +ANGLe B0 F5 LC1 5.971 100 +ANGLe B0 Fa LC1 5.971 100 +ANGLe B0 H0 LC1 5.971 100 +ANGLe B0 H5 LC1 5.971 100 +ANGLe B0 Hd LC1 5.971 100 +ANGLe B0 Ha LC1 5.971 100 +ANGLe B0 Hda LC1 5.971 100 +ANGLe B0 Bda LC1 5.971 100 +ANGLe B0 B0 LC1 5.971 100 +ANGLe B0 Tda LC1 5.971 100 +ANGLe B0 T0 LC1 5.971 100 +ANGLe B0 HP5 LC1 5.971 100 +ANGLe B0 HP0 LC1 5.971 100 +ANGLe B0 HPa LC1 5.971 100 +ANGLe Tda F4 LC1 5.971 100 +ANGLe Tda F5 LC1 5.971 100 +ANGLe Tda Fa LC1 5.971 100 +ANGLe Tda H0 LC1 5.971 100 +ANGLe Tda H5 LC1 5.971 100 +ANGLe Tda Hd LC1 5.971 100 +ANGLe Tda Ha LC1 5.971 100 +ANGLe Tda Hda LC1 5.971 100 +ANGLe Tda Bda LC1 5.971 100 +ANGLe Tda B0 LC1 5.971 100 +ANGLe Tda Tda LC1 5.971 100 +ANGLe Tda T0 LC1 5.971 100 +ANGLe Tda HP5 LC1 5.971 100 +ANGLe Tda HP0 LC1 5.971 100 +ANGLe Tda HPa LC1 5.971 100 +ANGLe T0 F4 LC1 5.971 100 +ANGLe T0 F5 LC1 5.971 100 +ANGLe T0 Fa LC1 5.971 100 +ANGLe T0 H0 LC1 5.971 100 +ANGLe T0 H5 LC1 5.971 100 +ANGLe T0 Hd LC1 5.971 100 +ANGLe T0 Ha LC1 5.971 100 +ANGLe T0 Hda LC1 5.971 100 +ANGLe T0 Bda LC1 5.971 100 +ANGLe T0 B0 LC1 5.971 100 +ANGLe T0 Tda LC1 5.971 100 +ANGLe T0 T0 LC1 5.971 100 +ANGLe T0 HP5 LC1 5.971 100 +ANGLe T0 HP0 LC1 5.971 100 +ANGLe T0 HPa LC1 5.971 100 +ANGLe HP5 F4 LC1 5.971 100 +ANGLe HP5 F5 LC1 5.971 100 +ANGLe HP5 Fa LC1 5.971 100 +ANGLe HP5 H0 LC1 5.971 100 +ANGLe HP5 H5 LC1 5.971 100 +ANGLe HP5 Hd LC1 5.971 100 +ANGLe HP5 Ha LC1 5.971 100 +ANGLe HP5 Hda LC1 5.971 100 +ANGLe HP5 Bda LC1 5.971 100 +ANGLe HP5 B0 LC1 5.971 100 +ANGLe HP5 Tda LC1 5.971 100 +ANGLe HP5 T0 LC1 5.971 100 +ANGLe HP5 HP5 LC1 5.971 100 +ANGLe HP5 HP0 LC1 5.971 100 +ANGLe HP5 HPa LC1 5.971 100 +ANGLe HP0 F4 LC1 5.971 100 +ANGLe HP0 F5 LC1 5.971 100 +ANGLe HP0 Fa LC1 5.971 100 +ANGLe HP0 H0 LC1 5.971 100 +ANGLe HP0 H5 LC1 5.971 100 +ANGLe HP0 Hd LC1 5.971 100 +ANGLe HP0 Ha LC1 5.971 100 +ANGLe HP0 Hda LC1 5.971 100 +ANGLe HP0 Bda LC1 5.971 100 +ANGLe HP0 B0 LC1 5.971 100 +ANGLe HP0 Tda LC1 5.971 100 +ANGLe HP0 T0 LC1 5.971 100 +ANGLe HP0 HP5 LC1 5.971 100 +ANGLe HP0 HP0 LC1 5.971 100 +ANGLe HP0 HPa LC1 5.971 100 +ANGLe HPa F4 LC1 5.971 100 +ANGLe HPa F5 LC1 5.971 100 +ANGLe HPa Fa LC1 5.971 100 +ANGLe HPa H0 LC1 5.971 100 +ANGLe HPa H5 LC1 5.971 100 +ANGLe HPa Hd LC1 5.971 100 +ANGLe HPa Ha LC1 5.971 100 +ANGLe HPa Hda LC1 5.971 100 +ANGLe HPa Bda LC1 5.971 100 +ANGLe HPa B0 LC1 5.971 100 +ANGLe HPa Tda LC1 5.971 100 +ANGLe HPa T0 LC1 5.971 100 +ANGLe HPa HP5 LC1 5.971 100 +ANGLe HPa HP0 LC1 5.971 100 +ANGLe HPa HPa LC1 5.971 100 +ANGLe F4 F4 MC5 5.971 100 +ANGLe F4 F5 MC5 5.971 100 +ANGLe F4 Fa MC5 5.971 100 +ANGLe F4 H0 MC5 5.971 100 +ANGLe F4 H5 MC5 5.971 100 +ANGLe F4 Hd MC5 5.971 100 +ANGLe F4 Ha MC5 5.971 100 +ANGLe F4 Hda MC5 5.971 100 +ANGLe F4 Bda MC5 5.971 100 +ANGLe F4 B0 MC5 5.971 100 +ANGLe F4 Tda MC5 5.971 100 +ANGLe F4 T0 MC5 5.971 100 +ANGLe F4 HP5 MC5 5.971 100 +ANGLe F4 HP0 MC5 5.971 100 +ANGLe F4 HPa MC5 5.971 100 +ANGLe F5 F4 MC5 5.971 100 +ANGLe F5 F5 MC5 5.971 100 +ANGLe F5 Fa MC5 5.971 100 +ANGLe F5 H0 MC5 5.971 100 +ANGLe F5 H5 MC5 5.971 100 +ANGLe F5 Hd MC5 5.971 100 +ANGLe F5 Ha MC5 5.971 100 +ANGLe F5 Hda MC5 5.971 100 +ANGLe F5 Bda MC5 5.971 100 +ANGLe F5 B0 MC5 5.971 100 +ANGLe F5 Tda MC5 5.971 100 +ANGLe F5 T0 MC5 5.971 100 +ANGLe F5 HP5 MC5 5.971 100 +ANGLe F5 HP0 MC5 5.971 100 +ANGLe F5 HPa MC5 5.971 100 +ANGLe Fa F4 MC5 5.971 100 +ANGLe Fa F5 MC5 5.971 100 +ANGLe Fa Fa MC5 5.971 100 +ANGLe Fa H0 MC5 5.971 100 +ANGLe Fa H5 MC5 5.971 100 +ANGLe Fa Hd MC5 5.971 100 +ANGLe Fa Ha MC5 5.971 100 +ANGLe Fa Hda MC5 5.971 100 +ANGLe Fa Bda MC5 5.971 100 +ANGLe Fa B0 MC5 5.971 100 +ANGLe Fa Tda MC5 5.971 100 +ANGLe Fa T0 MC5 5.971 100 +ANGLe Fa HP5 MC5 5.971 100 +ANGLe Fa HP0 MC5 5.971 100 +ANGLe Fa HPa MC5 5.971 100 +ANGLe H0 F4 MC5 5.971 100 +ANGLe H0 F5 MC5 5.971 100 +ANGLe H0 Fa MC5 5.971 100 +ANGLe H0 H0 MC5 5.971 100 +ANGLe H0 H5 MC5 5.971 100 +ANGLe H0 Hd MC5 5.971 100 +ANGLe H0 Ha MC5 5.971 100 +ANGLe H0 Hda MC5 5.971 100 +ANGLe H0 Bda MC5 5.971 100 +ANGLe H0 B0 MC5 5.971 100 +ANGLe H0 Tda MC5 5.971 100 +ANGLe H0 T0 MC5 5.971 100 +ANGLe H0 HP5 MC5 5.971 100 +ANGLe H0 HP0 MC5 5.971 100 +ANGLe H0 HPa MC5 5.971 100 +ANGLe H5 F4 MC5 5.971 100 +ANGLe H5 F5 MC5 5.971 100 +ANGLe H5 Fa MC5 5.971 100 +ANGLe H5 H0 MC5 5.971 100 +ANGLe H5 H5 MC5 5.971 100 +ANGLe H5 Hd MC5 5.971 100 +ANGLe H5 Ha MC5 5.971 100 +ANGLe H5 Hda MC5 5.971 100 +ANGLe H5 Bda MC5 5.971 100 +ANGLe H5 B0 MC5 5.971 100 +ANGLe H5 Tda MC5 5.971 100 +ANGLe H5 T0 MC5 5.971 100 +ANGLe H5 HP5 MC5 5.971 100 +ANGLe H5 HP0 MC5 5.971 100 +ANGLe H5 HPa MC5 5.971 100 +ANGLe Hd F4 MC5 5.971 100 +ANGLe Hd F5 MC5 5.971 100 +ANGLe Hd Fa MC5 5.971 100 +ANGLe Hd H0 MC5 5.971 100 +ANGLe Hd H5 MC5 5.971 100 +ANGLe Hd Hd MC5 5.971 100 +ANGLe Hd Ha MC5 5.971 100 +ANGLe Hd Hda MC5 5.971 100 +ANGLe Hd Bda MC5 5.971 100 +ANGLe Hd B0 MC5 5.971 100 +ANGLe Hd Tda MC5 5.971 100 +ANGLe Hd T0 MC5 5.971 100 +ANGLe Hd HP5 MC5 5.971 100 +ANGLe Hd HP0 MC5 5.971 100 +ANGLe Hd HPa MC5 5.971 100 +ANGLe Ha F4 MC5 5.971 100 +ANGLe Ha F5 MC5 5.971 100 +ANGLe Ha Fa MC5 5.971 100 +ANGLe Ha H0 MC5 5.971 100 +ANGLe Ha H5 MC5 5.971 100 +ANGLe Ha Hd MC5 5.971 100 +ANGLe Ha Ha MC5 5.971 100 +ANGLe Ha Hda MC5 5.971 100 +ANGLe Ha Bda MC5 5.971 100 +ANGLe Ha B0 MC5 5.971 100 +ANGLe Ha Tda MC5 5.971 100 +ANGLe Ha T0 MC5 5.971 100 +ANGLe Ha HP5 MC5 5.971 100 +ANGLe Ha HP0 MC5 5.971 100 +ANGLe Ha HPa MC5 5.971 100 +ANGLe Hda F4 MC5 5.971 100 +ANGLe Hda F5 MC5 5.971 100 +ANGLe Hda Fa MC5 5.971 100 +ANGLe Hda H0 MC5 5.971 100 +ANGLe Hda H5 MC5 5.971 100 +ANGLe Hda Hd MC5 5.971 100 +ANGLe Hda Ha MC5 5.971 100 +ANGLe Hda Hda MC5 5.971 100 +ANGLe Hda Bda MC5 5.971 100 +ANGLe Hda B0 MC5 5.971 100 +ANGLe Hda Tda MC5 5.971 100 +ANGLe Hda T0 MC5 5.971 100 +ANGLe Hda HP5 MC5 5.971 100 +ANGLe Hda HP0 MC5 5.971 100 +ANGLe Hda HPa MC5 5.971 100 +ANGLe Bda F4 MC5 5.971 100 +ANGLe Bda F5 MC5 5.971 100 +ANGLe Bda Fa MC5 5.971 100 +ANGLe Bda H0 MC5 5.971 100 +ANGLe Bda H5 MC5 5.971 100 +ANGLe Bda Hd MC5 5.971 100 +ANGLe Bda Ha MC5 5.971 100 +ANGLe Bda Hda MC5 5.971 100 +ANGLe Bda Bda MC5 5.971 100 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5.971 100 +ANGLe T0 F4 MC5 5.971 100 +ANGLe T0 F5 MC5 5.971 100 +ANGLe T0 Fa MC5 5.971 100 +ANGLe T0 H0 MC5 5.971 100 +ANGLe T0 H5 MC5 5.971 100 +ANGLe T0 Hd MC5 5.971 100 +ANGLe T0 Ha MC5 5.971 100 +ANGLe T0 Hda MC5 5.971 100 +ANGLe T0 Bda MC5 5.971 100 +ANGLe T0 B0 MC5 5.971 100 +ANGLe T0 Tda MC5 5.971 100 +ANGLe T0 T0 MC5 5.971 100 +ANGLe T0 HP5 MC5 5.971 100 +ANGLe T0 HP0 MC5 5.971 100 +ANGLe T0 HPa MC5 5.971 100 +ANGLe HP5 F4 MC5 5.971 100 +ANGLe HP5 F5 MC5 5.971 100 +ANGLe HP5 Fa MC5 5.971 100 +ANGLe HP5 H0 MC5 5.971 100 +ANGLe HP5 H5 MC5 5.971 100 +ANGLe HP5 Hd MC5 5.971 100 +ANGLe HP5 Ha MC5 5.971 100 +ANGLe HP5 Hda MC5 5.971 100 +ANGLe HP5 Bda MC5 5.971 100 +ANGLe HP5 B0 MC5 5.971 100 +ANGLe HP5 Tda MC5 5.971 100 +ANGLe HP5 T0 MC5 5.971 100 +ANGLe HP5 HP5 MC5 5.971 100 +ANGLe HP5 HP0 MC5 5.971 100 +ANGLe HP5 HPa MC5 5.971 100 +ANGLe HP0 F4 MC5 5.971 100 +ANGLe HP0 F5 MC5 5.971 100 +ANGLe HP0 Fa MC5 5.971 100 +ANGLe HP0 H0 MC5 5.971 100 +ANGLe HP0 H5 MC5 5.971 100 +ANGLe HP0 Hd MC5 5.971 100 +ANGLe HP0 Ha MC5 5.971 100 +ANGLe HP0 Hda MC5 5.971 100 +ANGLe HP0 Bda MC5 5.971 100 +ANGLe HP0 B0 MC5 5.971 100 +ANGLe HP0 Tda MC5 5.971 100 +ANGLe HP0 T0 MC5 5.971 100 +ANGLe HP0 HP5 MC5 5.971 100 +ANGLe HP0 HP0 MC5 5.971 100 +ANGLe HP0 HPa MC5 5.971 100 +ANGLe HPa F4 MC5 5.971 100 +ANGLe HPa F5 MC5 5.971 100 +ANGLe HPa Fa MC5 5.971 100 +ANGLe HPa H0 MC5 5.971 100 +ANGLe HPa H5 MC5 5.971 100 +ANGLe HPa Hd MC5 5.971 100 +ANGLe HPa Ha MC5 5.971 100 +ANGLe HPa Hda MC5 5.971 100 +ANGLe HPa Bda MC5 5.971 100 +ANGLe HPa B0 MC5 5.971 100 +ANGLe HPa Tda MC5 5.971 100 +ANGLe HPa T0 MC5 5.971 100 +ANGLe HPa HP5 MC5 5.971 100 +ANGLe HPa HP0 MC5 5.971 100 +ANGLe HPa HPa MC5 5.971 100 +ANGLe F4 F4 N0 5.971 100 +ANGLe F4 F5 N0 5.971 100 +ANGLe F4 Fa N0 5.971 100 +ANGLe F4 H0 N0 5.971 100 +ANGLe F4 H5 N0 5.971 100 +ANGLe F4 Hd N0 5.971 100 +ANGLe F4 Ha N0 5.971 100 +ANGLe F4 Hda N0 5.971 100 +ANGLe F4 Bda N0 5.971 100 +ANGLe F4 B0 N0 5.971 100 +ANGLe F4 Tda N0 5.971 100 +ANGLe F4 T0 N0 5.971 100 +ANGLe F4 HP5 N0 5.971 100 +ANGLe F4 HP0 N0 5.971 100 +ANGLe F4 HPa N0 5.971 100 +ANGLe F5 F4 N0 5.971 100 +ANGLe F5 F5 N0 5.971 100 +ANGLe F5 Fa N0 5.971 100 +ANGLe F5 H0 N0 5.971 100 +ANGLe F5 H5 N0 5.971 100 +ANGLe F5 Hd N0 5.971 100 +ANGLe F5 Ha N0 5.971 100 +ANGLe F5 Hda N0 5.971 100 +ANGLe F5 Bda N0 5.971 100 +ANGLe F5 B0 N0 5.971 100 +ANGLe F5 Tda N0 5.971 100 +ANGLe F5 T0 N0 5.971 100 +ANGLe F5 HP5 N0 5.971 100 +ANGLe F5 HP0 N0 5.971 100 +ANGLe F5 HPa N0 5.971 100 +ANGLe Fa F4 N0 5.971 100 +ANGLe Fa F5 N0 5.971 100 +ANGLe Fa Fa N0 5.971 100 +ANGLe Fa H0 N0 5.971 100 +ANGLe Fa H5 N0 5.971 100 +ANGLe Fa Hd N0 5.971 100 +ANGLe Fa Ha N0 5.971 100 +ANGLe Fa Hda N0 5.971 100 +ANGLe Fa Bda N0 5.971 100 +ANGLe Fa B0 N0 5.971 100 +ANGLe Fa Tda N0 5.971 100 +ANGLe Fa T0 N0 5.971 100 +ANGLe Fa HP5 N0 5.971 100 +ANGLe Fa HP0 N0 5.971 100 +ANGLe Fa HPa N0 5.971 100 +ANGLe H0 F4 N0 5.971 100 +ANGLe H0 F5 N0 5.971 100 +ANGLe H0 Fa N0 5.971 100 +ANGLe H0 H0 N0 5.971 100 +ANGLe H0 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Hd HP5 N0 5.971 100 +ANGLe Hd HP0 N0 5.971 100 +ANGLe Hd HPa N0 5.971 100 +ANGLe Ha F4 N0 5.971 100 +ANGLe Ha F5 N0 5.971 100 +ANGLe Ha Fa N0 5.971 100 +ANGLe Ha H0 N0 5.971 100 +ANGLe Ha H5 N0 5.971 100 +ANGLe Ha Hd N0 5.971 100 +ANGLe Ha Ha N0 5.971 100 +ANGLe Ha Hda N0 5.971 100 +ANGLe Ha Bda N0 5.971 100 +ANGLe Ha B0 N0 5.971 100 +ANGLe Ha Tda N0 5.971 100 +ANGLe Ha T0 N0 5.971 100 +ANGLe Ha HP5 N0 5.971 100 +ANGLe Ha HP0 N0 5.971 100 +ANGLe Ha HPa N0 5.971 100 +ANGLe Hda F4 N0 5.971 100 +ANGLe Hda F5 N0 5.971 100 +ANGLe Hda Fa N0 5.971 100 +ANGLe Hda H0 N0 5.971 100 +ANGLe Hda H5 N0 5.971 100 +ANGLe Hda Hd N0 5.971 100 +ANGLe Hda Ha N0 5.971 100 +ANGLe Hda Hda N0 5.971 100 +ANGLe Hda Bda N0 5.971 100 +ANGLe Hda B0 N0 5.971 100 +ANGLe Hda Tda N0 5.971 100 +ANGLe Hda T0 N0 5.971 100 +ANGLe Hda HP5 N0 5.971 100 +ANGLe Hda HP0 N0 5.971 100 +ANGLe Hda HPa N0 5.971 100 +ANGLe Bda F4 N0 5.971 100 +ANGLe Bda F5 N0 5.971 100 +ANGLe Bda Fa N0 5.971 100 +ANGLe Bda H0 N0 5.971 100 +ANGLe Bda 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5.971 100 +ANGLe T0 Fa AP5 5.971 100 +ANGLe T0 H0 AP5 5.971 100 +ANGLe T0 H5 AP5 5.971 100 +ANGLe T0 Hd AP5 5.971 100 +ANGLe T0 Ha AP5 5.971 100 +ANGLe T0 Hda AP5 5.971 100 +ANGLe T0 Bda AP5 5.971 100 +ANGLe T0 B0 AP5 5.971 100 +ANGLe T0 Tda AP5 5.971 100 +ANGLe T0 T0 AP5 5.971 100 +ANGLe T0 HP5 AP5 5.971 100 +ANGLe T0 HP0 AP5 5.971 100 +ANGLe T0 HPa AP5 5.971 100 +ANGLe HP5 F4 AP5 5.971 100 +ANGLe HP5 F5 AP5 5.971 100 +ANGLe HP5 Fa AP5 5.971 100 +ANGLe HP5 H0 AP5 5.971 100 +ANGLe HP5 H5 AP5 5.971 100 +ANGLe HP5 Hd AP5 5.971 100 +ANGLe HP5 Ha AP5 5.971 100 +ANGLe HP5 Hda AP5 5.971 100 +ANGLe HP5 Bda AP5 5.971 100 +ANGLe HP5 B0 AP5 5.971 100 +ANGLe HP5 Tda AP5 5.971 100 +ANGLe HP5 T0 AP5 5.971 100 +ANGLe HP5 HP5 AP5 5.971 100 +ANGLe HP5 HP0 AP5 5.971 100 +ANGLe HP5 HPa AP5 5.971 100 +ANGLe HP0 F4 AP5 5.971 100 +ANGLe HP0 F5 AP5 5.971 100 +ANGLe HP0 Fa AP5 5.971 100 +ANGLe HP0 H0 AP5 5.971 100 +ANGLe HP0 H5 AP5 5.971 100 +ANGLe HP0 Hd AP5 5.971 100 +ANGLe HP0 Ha AP5 5.971 100 +ANGLe HP0 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HP0 HP5 H5 HP5 95.524 1 -120 +DIHEdral HP0 HP5 H5 HP0 95.524 1 -120 +DIHEdral HP0 HP5 H5 HPa 95.524 1 -120 +DIHEdral HP0 HP5 Hd H0 95.524 1 -120 +DIHEdral HP0 HP5 Hd H5 95.524 1 -120 +DIHEdral HP0 HP5 Hd Hd 95.524 1 -120 +DIHEdral HP0 HP5 Hd Ha 95.524 1 -120 +DIHEdral HP0 HP5 Hd Hda 95.524 1 -120 +DIHEdral HP0 HP5 Hd HP5 95.524 1 -120 +DIHEdral HP0 HP5 Hd HP0 95.524 1 -120 +DIHEdral HP0 HP5 Hd HPa 95.524 1 -120 +DIHEdral HP0 HP5 Ha H0 95.524 1 -120 +DIHEdral HP0 HP5 Ha H5 95.524 1 -120 +DIHEdral HP0 HP5 Ha Hd 95.524 1 -120 +DIHEdral HP0 HP5 Ha Ha 95.524 1 -120 +DIHEdral HP0 HP5 Ha Hda 95.524 1 -120 +DIHEdral HP0 HP5 Ha HP5 95.524 1 -120 +DIHEdral HP0 HP5 Ha HP0 95.524 1 -120 +DIHEdral HP0 HP5 Ha HPa 95.524 1 -120 +DIHEdral HP0 HP5 Hda H0 95.524 1 -120 +DIHEdral HP0 HP5 Hda H5 95.524 1 -120 +DIHEdral HP0 HP5 Hda Hd 95.524 1 -120 +DIHEdral HP0 HP5 Hda Ha 95.524 1 -120 +DIHEdral HP0 HP5 Hda Hda 95.524 1 -120 +DIHEdral HP0 HP5 Hda HP5 95.524 1 -120 +DIHEdral HP0 HP5 Hda HP0 95.524 1 -120 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HP0 HP0 H0 H0 95.524 1 -120 +DIHEdral HP0 HP0 H0 H5 95.524 1 -120 +DIHEdral HP0 HP0 H0 Hd 95.524 1 -120 +DIHEdral HP0 HP0 H0 Ha 95.524 1 -120 +DIHEdral HP0 HP0 H0 Hda 95.524 1 -120 +DIHEdral HP0 HP0 H0 HP5 95.524 1 -120 +DIHEdral HP0 HP0 H0 HP0 95.524 1 -120 +DIHEdral HP0 HP0 H0 HPa 95.524 1 -120 +DIHEdral HP0 HP0 H5 H0 95.524 1 -120 +DIHEdral HP0 HP0 H5 H5 95.524 1 -120 +DIHEdral HP0 HP0 H5 Hd 95.524 1 -120 +DIHEdral HP0 HP0 H5 Ha 95.524 1 -120 +DIHEdral HP0 HP0 H5 Hda 95.524 1 -120 +DIHEdral HP0 HP0 H5 HP5 95.524 1 -120 +DIHEdral HP0 HP0 H5 HP0 95.524 1 -120 +DIHEdral HP0 HP0 H5 HPa 95.524 1 -120 +DIHEdral HP0 HP0 Hd H0 95.524 1 -120 +DIHEdral HP0 HP0 Hd H5 95.524 1 -120 +DIHEdral HP0 HP0 Hd Hd 95.524 1 -120 +DIHEdral HP0 HP0 Hd Ha 95.524 1 -120 +DIHEdral HP0 HP0 Hd Hda 95.524 1 -120 +DIHEdral HP0 HP0 Hd HP5 95.524 1 -120 +DIHEdral HP0 HP0 Hd HP0 95.524 1 -120 +DIHEdral HP0 HP0 Hd HPa 95.524 1 -120 +DIHEdral HP0 HP0 Ha H0 95.524 1 -120 +DIHEdral HP0 HP0 Ha H5 95.524 1 -120 +DIHEdral HP0 HP0 Ha Hd 95.524 1 -120 +DIHEdral HP0 HP0 Ha Ha 95.524 1 -120 +DIHEdral HP0 HP0 Ha Hda 95.524 1 -120 +DIHEdral HP0 HP0 Ha HP5 95.524 1 -120 +DIHEdral HP0 HP0 Ha HP0 95.524 1 -120 +DIHEdral HP0 HP0 Ha HPa 95.524 1 -120 +DIHEdral HP0 HP0 Hda H0 95.524 1 -120 +DIHEdral HP0 HP0 Hda H5 95.524 1 -120 +DIHEdral HP0 HP0 Hda Hd 95.524 1 -120 +DIHEdral HP0 HP0 Hda Ha 95.524 1 -120 +DIHEdral HP0 HP0 Hda Hda 95.524 1 -120 +DIHEdral HP0 HP0 Hda HP5 95.524 1 -120 +DIHEdral HP0 HP0 Hda HP0 95.524 1 -120 +DIHEdral HP0 HP0 Hda HPa 95.524 1 -120 +DIHEdral HP0 HP0 HP5 H0 95.524 1 -120 +DIHEdral HP0 HP0 HP5 H5 95.524 1 -120 +DIHEdral HP0 HP0 HP5 Hd 95.524 1 -120 +DIHEdral HP0 HP0 HP5 Ha 95.524 1 -120 +DIHEdral HP0 HP0 HP5 Hda 95.524 1 -120 +DIHEdral HP0 HP0 HP5 HP5 95.524 1 -120 +DIHEdral HP0 HP0 HP5 HP0 95.524 1 -120 +DIHEdral HP0 HP0 HP5 HPa 95.524 1 -120 +DIHEdral HP0 HP0 HP0 H0 95.524 1 -120 +DIHEdral HP0 HP0 HP0 H5 95.524 1 -120 +DIHEdral HP0 HP0 HP0 Hd 95.524 1 -120 +DIHEdral HP0 HP0 HP0 Ha 95.524 1 -120 +DIHEdral HP0 HP0 HP0 Hda 95.524 1 -120 +DIHEdral HP0 HP0 HP0 HP5 95.524 1 -120 +DIHEdral HP0 HP0 HP0 HP0 95.524 1 -120 +DIHEdral HP0 HP0 HP0 HPa 95.524 1 -120 +DIHEdral HP0 HP0 HPa H0 95.524 1 -120 +DIHEdral HP0 HP0 HPa H5 95.524 1 -120 +DIHEdral HP0 HP0 HPa Hd 95.524 1 -120 +DIHEdral HP0 HP0 HPa Ha 95.524 1 -120 +DIHEdral HP0 HP0 HPa Hda 95.524 1 -120 +DIHEdral HP0 HP0 HPa HP5 95.524 1 -120 +DIHEdral HP0 HP0 HPa HP0 95.524 1 -120 +DIHEdral HP0 HP0 HPa HPa 95.524 1 -120 +DIHEdral HP0 HPa H0 H0 95.524 1 -120 +DIHEdral HP0 HPa H0 H5 95.524 1 -120 +DIHEdral HP0 HPa H0 Hd 95.524 1 -120 +DIHEdral HP0 HPa H0 Ha 95.524 1 -120 +DIHEdral HP0 HPa H0 Hda 95.524 1 -120 +DIHEdral HP0 HPa H0 HP5 95.524 1 -120 +DIHEdral HP0 HPa H0 HP0 95.524 1 -120 +DIHEdral HP0 HPa H0 HPa 95.524 1 -120 +DIHEdral HP0 HPa H5 H0 95.524 1 -120 +DIHEdral HP0 HPa H5 H5 95.524 1 -120 +DIHEdral HP0 HPa H5 Hd 95.524 1 -120 +DIHEdral HP0 HPa H5 Ha 95.524 1 -120 +DIHEdral HP0 HPa H5 Hda 95.524 1 -120 +DIHEdral HP0 HPa H5 HP5 95.524 1 -120 +DIHEdral HP0 HPa H5 HP0 95.524 1 -120 +DIHEdral HP0 HPa H5 HPa 95.524 1 -120 +DIHEdral HP0 HPa Hd H0 95.524 1 -120 +DIHEdral HP0 HPa Hd H5 95.524 1 -120 +DIHEdral HP0 HPa Hd Hd 95.524 1 -120 +DIHEdral HP0 HPa Hd Ha 95.524 1 -120 +DIHEdral HP0 HPa Hd Hda 95.524 1 -120 +DIHEdral HP0 HPa Hd HP5 95.524 1 -120 +DIHEdral HP0 HPa Hd HP0 95.524 1 -120 +DIHEdral HP0 HPa Hd HPa 95.524 1 -120 +DIHEdral HP0 HPa Ha H0 95.524 1 -120 +DIHEdral HP0 HPa Ha H5 95.524 1 -120 +DIHEdral HP0 HPa Ha Hd 95.524 1 -120 +DIHEdral HP0 HPa Ha Ha 95.524 1 -120 +DIHEdral HP0 HPa Ha Hda 95.524 1 -120 +DIHEdral HP0 HPa Ha HP5 95.524 1 -120 +DIHEdral HP0 HPa Ha HP0 95.524 1 -120 +DIHEdral HP0 HPa Ha HPa 95.524 1 -120 +DIHEdral HP0 HPa Hda H0 95.524 1 -120 +DIHEdral HP0 HPa Hda H5 95.524 1 -120 +DIHEdral HP0 HPa Hda Hd 95.524 1 -120 +DIHEdral HP0 HPa Hda Ha 95.524 1 -120 +DIHEdral HP0 HPa Hda Hda 95.524 1 -120 +DIHEdral HP0 HPa Hda HP5 95.524 1 -120 +DIHEdral HP0 HPa Hda HP0 95.524 1 -120 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HPa H0 H0 H0 95.524 1 -120 +DIHEdral HPa H0 H0 H5 95.524 1 -120 +DIHEdral HPa H0 H0 Hd 95.524 1 -120 +DIHEdral HPa H0 H0 Ha 95.524 1 -120 +DIHEdral HPa H0 H0 Hda 95.524 1 -120 +DIHEdral HPa H0 H0 HP5 95.524 1 -120 +DIHEdral HPa H0 H0 HP0 95.524 1 -120 +DIHEdral HPa H0 H0 HPa 95.524 1 -120 +DIHEdral HPa H0 H5 H0 95.524 1 -120 +DIHEdral HPa H0 H5 H5 95.524 1 -120 +DIHEdral HPa H0 H5 Hd 95.524 1 -120 +DIHEdral HPa H0 H5 Ha 95.524 1 -120 +DIHEdral HPa H0 H5 Hda 95.524 1 -120 +DIHEdral HPa H0 H5 HP5 95.524 1 -120 +DIHEdral HPa H0 H5 HP0 95.524 1 -120 +DIHEdral HPa H0 H5 HPa 95.524 1 -120 +DIHEdral HPa H0 Hd H0 95.524 1 -120 +DIHEdral HPa H0 Hd H5 95.524 1 -120 +DIHEdral HPa H0 Hd Hd 95.524 1 -120 +DIHEdral HPa H0 Hd Ha 95.524 1 -120 +DIHEdral HPa H0 Hd Hda 95.524 1 -120 +DIHEdral HPa H0 Hd HP5 95.524 1 -120 +DIHEdral HPa H0 Hd HP0 95.524 1 -120 +DIHEdral HPa H0 Hd HPa 95.524 1 -120 +DIHEdral HPa H0 Ha H0 95.524 1 -120 +DIHEdral HPa H0 Ha H5 95.524 1 -120 +DIHEdral HPa H0 Ha Hd 95.524 1 -120 +DIHEdral HPa H0 Ha Ha 95.524 1 -120 +DIHEdral HPa H0 Ha Hda 95.524 1 -120 +DIHEdral HPa H0 Ha HP5 95.524 1 -120 +DIHEdral HPa H0 Ha HP0 95.524 1 -120 +DIHEdral HPa H0 Ha HPa 95.524 1 -120 +DIHEdral HPa H0 Hda H0 95.524 1 -120 +DIHEdral HPa H0 Hda H5 95.524 1 -120 +DIHEdral HPa H0 Hda Hd 95.524 1 -120 +DIHEdral HPa H0 Hda Ha 95.524 1 -120 +DIHEdral HPa H0 Hda Hda 95.524 1 -120 +DIHEdral HPa H0 Hda HP5 95.524 1 -120 +DIHEdral HPa H0 Hda HP0 95.524 1 -120 +DIHEdral HPa H0 Hda HPa 95.524 1 -120 +DIHEdral HPa H0 HP5 H0 95.524 1 -120 +DIHEdral HPa H0 HP5 H5 95.524 1 -120 +DIHEdral HPa H0 HP5 Hd 95.524 1 -120 +DIHEdral HPa H0 HP5 Ha 95.524 1 -120 +DIHEdral HPa H0 HP5 Hda 95.524 1 -120 +DIHEdral HPa H0 HP5 HP5 95.524 1 -120 +DIHEdral HPa H0 HP5 HP0 95.524 1 -120 +DIHEdral HPa H0 HP5 HPa 95.524 1 -120 +DIHEdral HPa H0 HP0 H0 95.524 1 -120 +DIHEdral HPa H0 HP0 H5 95.524 1 -120 +DIHEdral HPa H0 HP0 Hd 95.524 1 -120 +DIHEdral HPa H0 HP0 Ha 95.524 1 -120 +DIHEdral HPa H0 HP0 Hda 95.524 1 -120 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H5 H5 HPa 95.524 1 -120 +DIHEdral HPa H5 Hd H0 95.524 1 -120 +DIHEdral HPa H5 Hd H5 95.524 1 -120 +DIHEdral HPa H5 Hd Hd 95.524 1 -120 +DIHEdral HPa H5 Hd Ha 95.524 1 -120 +DIHEdral HPa H5 Hd Hda 95.524 1 -120 +DIHEdral HPa H5 Hd HP5 95.524 1 -120 +DIHEdral HPa H5 Hd HP0 95.524 1 -120 +DIHEdral HPa H5 Hd HPa 95.524 1 -120 +DIHEdral HPa H5 Ha H0 95.524 1 -120 +DIHEdral HPa H5 Ha H5 95.524 1 -120 +DIHEdral HPa H5 Ha Hd 95.524 1 -120 +DIHEdral HPa H5 Ha Ha 95.524 1 -120 +DIHEdral HPa H5 Ha Hda 95.524 1 -120 +DIHEdral HPa H5 Ha HP5 95.524 1 -120 +DIHEdral HPa H5 Ha HP0 95.524 1 -120 +DIHEdral HPa H5 Ha HPa 95.524 1 -120 +DIHEdral HPa H5 Hda H0 95.524 1 -120 +DIHEdral HPa H5 Hda H5 95.524 1 -120 +DIHEdral HPa H5 Hda Hd 95.524 1 -120 +DIHEdral HPa H5 Hda Ha 95.524 1 -120 +DIHEdral HPa H5 Hda Hda 95.524 1 -120 +DIHEdral HPa H5 Hda HP5 95.524 1 -120 +DIHEdral HPa H5 Hda HP0 95.524 1 -120 +DIHEdral HPa H5 Hda HPa 95.524 1 -120 +DIHEdral HPa H5 HP5 H0 95.524 1 -120 +DIHEdral HPa H5 HP5 H5 95.524 1 -120 +DIHEdral HPa H5 HP5 Hd 95.524 1 -120 +DIHEdral HPa H5 HP5 Ha 95.524 1 -120 +DIHEdral HPa H5 HP5 Hda 95.524 1 -120 +DIHEdral HPa H5 HP5 HP5 95.524 1 -120 +DIHEdral HPa H5 HP5 HP0 95.524 1 -120 +DIHEdral HPa H5 HP5 HPa 95.524 1 -120 +DIHEdral HPa H5 HP0 H0 95.524 1 -120 +DIHEdral HPa H5 HP0 H5 95.524 1 -120 +DIHEdral HPa H5 HP0 Hd 95.524 1 -120 +DIHEdral HPa H5 HP0 Ha 95.524 1 -120 +DIHEdral HPa H5 HP0 Hda 95.524 1 -120 +DIHEdral HPa H5 HP0 HP5 95.524 1 -120 +DIHEdral HPa H5 HP0 HP0 95.524 1 -120 +DIHEdral HPa H5 HP0 HPa 95.524 1 -120 +DIHEdral HPa H5 HPa H0 95.524 1 -120 +DIHEdral HPa H5 HPa H5 95.524 1 -120 +DIHEdral HPa H5 HPa Hd 95.524 1 -120 +DIHEdral HPa H5 HPa Ha 95.524 1 -120 +DIHEdral HPa H5 HPa Hda 95.524 1 -120 +DIHEdral HPa H5 HPa HP5 95.524 1 -120 +DIHEdral HPa H5 HPa HP0 95.524 1 -120 +DIHEdral HPa H5 HPa HPa 95.524 1 -120 +DIHEdral HPa Hd H0 H0 95.524 1 -120 +DIHEdral HPa Hd H0 H5 95.524 1 -120 +DIHEdral HPa Hd H0 Hd 95.524 1 -120 +DIHEdral HPa Hd H0 Ha 95.524 1 -120 +DIHEdral HPa Hd H0 Hda 95.524 1 -120 +DIHEdral HPa Hd H0 HP5 95.524 1 -120 +DIHEdral HPa Hd H0 HP0 95.524 1 -120 +DIHEdral HPa Hd H0 HPa 95.524 1 -120 +DIHEdral HPa Hd H5 H0 95.524 1 -120 +DIHEdral HPa Hd H5 H5 95.524 1 -120 +DIHEdral HPa Hd H5 Hd 95.524 1 -120 +DIHEdral HPa Hd H5 Ha 95.524 1 -120 +DIHEdral HPa Hd H5 Hda 95.524 1 -120 +DIHEdral HPa Hd H5 HP5 95.524 1 -120 +DIHEdral HPa Hd H5 HP0 95.524 1 -120 +DIHEdral HPa Hd H5 HPa 95.524 1 -120 +DIHEdral HPa Hd Hd H0 95.524 1 -120 +DIHEdral HPa Hd Hd H5 95.524 1 -120 +DIHEdral HPa Hd Hd Hd 95.524 1 -120 +DIHEdral HPa Hd Hd Ha 95.524 1 -120 +DIHEdral HPa Hd Hd Hda 95.524 1 -120 +DIHEdral HPa Hd Hd HP5 95.524 1 -120 +DIHEdral HPa Hd Hd HP0 95.524 1 -120 +DIHEdral HPa Hd Hd HPa 95.524 1 -120 +DIHEdral HPa Hd Ha H0 95.524 1 -120 +DIHEdral HPa Hd Ha H5 95.524 1 -120 +DIHEdral HPa Hd Ha Hd 95.524 1 -120 +DIHEdral HPa Hd Ha Ha 95.524 1 -120 +DIHEdral HPa Hd Ha Hda 95.524 1 -120 +DIHEdral HPa Hd Ha HP5 95.524 1 -120 +DIHEdral HPa Hd Ha HP0 95.524 1 -120 +DIHEdral HPa Hd Ha HPa 95.524 1 -120 +DIHEdral HPa Hd Hda H0 95.524 1 -120 +DIHEdral HPa Hd Hda H5 95.524 1 -120 +DIHEdral HPa Hd Hda Hd 95.524 1 -120 +DIHEdral HPa Hd Hda Ha 95.524 1 -120 +DIHEdral HPa Hd Hda Hda 95.524 1 -120 +DIHEdral HPa Hd Hda HP5 95.524 1 -120 +DIHEdral HPa Hd Hda HP0 95.524 1 -120 +DIHEdral HPa Hd Hda HPa 95.524 1 -120 +DIHEdral HPa Hd HP5 H0 95.524 1 -120 +DIHEdral HPa Hd HP5 H5 95.524 1 -120 +DIHEdral HPa Hd HP5 Hd 95.524 1 -120 +DIHEdral HPa Hd HP5 Ha 95.524 1 -120 +DIHEdral HPa Hd HP5 Hda 95.524 1 -120 +DIHEdral HPa Hd HP5 HP5 95.524 1 -120 +DIHEdral HPa Hd HP5 HP0 95.524 1 -120 +DIHEdral HPa Hd HP5 HPa 95.524 1 -120 +DIHEdral HPa Hd HP0 H0 95.524 1 -120 +DIHEdral HPa Hd HP0 H5 95.524 1 -120 +DIHEdral HPa Hd HP0 Hd 95.524 1 -120 +DIHEdral HPa Hd HP0 Ha 95.524 1 -120 +DIHEdral HPa Hd HP0 Hda 95.524 1 -120 +DIHEdral HPa Hd HP0 HP5 95.524 1 -120 +DIHEdral HPa Hd HP0 HP0 95.524 1 -120 +DIHEdral HPa Hd HP0 HPa 95.524 1 -120 +DIHEdral HPa Hd HPa H0 95.524 1 -120 +DIHEdral HPa Hd HPa H5 95.524 1 -120 +DIHEdral HPa Hd HPa Hd 95.524 1 -120 +DIHEdral HPa Hd HPa Ha 95.524 1 -120 +DIHEdral HPa Hd HPa Hda 95.524 1 -120 +DIHEdral HPa Hd HPa HP5 95.524 1 -120 +DIHEdral HPa Hd HPa HP0 95.524 1 -120 +DIHEdral HPa Hd HPa HPa 95.524 1 -120 +DIHEdral HPa Ha H0 H0 95.524 1 -120 +DIHEdral HPa Ha H0 H5 95.524 1 -120 +DIHEdral HPa Ha H0 Hd 95.524 1 -120 +DIHEdral HPa Ha H0 Ha 95.524 1 -120 +DIHEdral HPa Ha H0 Hda 95.524 1 -120 +DIHEdral HPa Ha H0 HP5 95.524 1 -120 +DIHEdral HPa Ha H0 HP0 95.524 1 -120 +DIHEdral HPa Ha H0 HPa 95.524 1 -120 +DIHEdral HPa Ha H5 H0 95.524 1 -120 +DIHEdral HPa Ha H5 H5 95.524 1 -120 +DIHEdral HPa Ha H5 Hd 95.524 1 -120 +DIHEdral HPa Ha H5 Ha 95.524 1 -120 +DIHEdral HPa Ha H5 Hda 95.524 1 -120 +DIHEdral HPa Ha H5 HP5 95.524 1 -120 +DIHEdral HPa Ha H5 HP0 95.524 1 -120 +DIHEdral HPa Ha H5 HPa 95.524 1 -120 +DIHEdral HPa Ha Hd H0 95.524 1 -120 +DIHEdral HPa Ha Hd H5 95.524 1 -120 +DIHEdral HPa Ha Hd Hd 95.524 1 -120 +DIHEdral HPa Ha Hd Ha 95.524 1 -120 +DIHEdral HPa Ha Hd Hda 95.524 1 -120 +DIHEdral HPa Ha Hd HP5 95.524 1 -120 +DIHEdral HPa Ha Hd HP0 95.524 1 -120 +DIHEdral HPa Ha Hd HPa 95.524 1 -120 +DIHEdral HPa Ha Ha H0 95.524 1 -120 +DIHEdral HPa Ha Ha H5 95.524 1 -120 +DIHEdral HPa Ha Ha Hd 95.524 1 -120 +DIHEdral HPa Ha Ha Ha 95.524 1 -120 +DIHEdral HPa Ha Ha Hda 95.524 1 -120 +DIHEdral HPa Ha Ha HP5 95.524 1 -120 +DIHEdral HPa Ha Ha HP0 95.524 1 -120 +DIHEdral HPa Ha Ha HPa 95.524 1 -120 +DIHEdral HPa Ha Hda H0 95.524 1 -120 +DIHEdral HPa Ha Hda H5 95.524 1 -120 +DIHEdral HPa Ha Hda Hd 95.524 1 -120 +DIHEdral HPa Ha Hda Ha 95.524 1 -120 +DIHEdral HPa Ha Hda Hda 95.524 1 -120 +DIHEdral HPa Ha Hda HP5 95.524 1 -120 +DIHEdral HPa Ha Hda HP0 95.524 1 -120 +DIHEdral HPa Ha Hda HPa 95.524 1 -120 +DIHEdral HPa Ha HP5 H0 95.524 1 -120 +DIHEdral HPa Ha HP5 H5 95.524 1 -120 +DIHEdral HPa Ha HP5 Hd 95.524 1 -120 +DIHEdral HPa Ha HP5 Ha 95.524 1 -120 +DIHEdral HPa Ha HP5 Hda 95.524 1 -120 +DIHEdral HPa Ha HP5 HP5 95.524 1 -120 +DIHEdral HPa Ha HP5 HP0 95.524 1 -120 +DIHEdral HPa Ha HP5 HPa 95.524 1 -120 +DIHEdral HPa Ha HP0 H0 95.524 1 -120 +DIHEdral HPa Ha HP0 H5 95.524 1 -120 +DIHEdral HPa Ha HP0 Hd 95.524 1 -120 +DIHEdral HPa Ha HP0 Ha 95.524 1 -120 +DIHEdral HPa Ha HP0 Hda 95.524 1 -120 +DIHEdral HPa Ha HP0 HP5 95.524 1 -120 +DIHEdral HPa Ha HP0 HP0 95.524 1 -120 +DIHEdral HPa Ha HP0 HPa 95.524 1 -120 +DIHEdral HPa Ha HPa H0 95.524 1 -120 +DIHEdral HPa Ha HPa H5 95.524 1 -120 +DIHEdral HPa Ha HPa Hd 95.524 1 -120 +DIHEdral HPa Ha HPa Ha 95.524 1 -120 +DIHEdral HPa Ha HPa Hda 95.524 1 -120 +DIHEdral HPa Ha HPa HP5 95.524 1 -120 +DIHEdral HPa Ha HPa HP0 95.524 1 -120 +DIHEdral HPa Ha HPa HPa 95.524 1 -120 +DIHEdral HPa Hda H0 H0 95.524 1 -120 +DIHEdral HPa Hda H0 H5 95.524 1 -120 +DIHEdral HPa Hda H0 Hd 95.524 1 -120 +DIHEdral HPa Hda H0 Ha 95.524 1 -120 +DIHEdral HPa Hda H0 Hda 95.524 1 -120 +DIHEdral HPa Hda H0 HP5 95.524 1 -120 +DIHEdral HPa Hda H0 HP0 95.524 1 -120 +DIHEdral HPa Hda H0 HPa 95.524 1 -120 +DIHEdral HPa Hda H5 H0 95.524 1 -120 +DIHEdral HPa Hda H5 H5 95.524 1 -120 +DIHEdral HPa Hda H5 Hd 95.524 1 -120 +DIHEdral HPa Hda H5 Ha 95.524 1 -120 +DIHEdral HPa Hda H5 Hda 95.524 1 -120 +DIHEdral HPa Hda H5 HP5 95.524 1 -120 +DIHEdral HPa Hda H5 HP0 95.524 1 -120 +DIHEdral HPa Hda H5 HPa 95.524 1 -120 +DIHEdral HPa Hda Hd H0 95.524 1 -120 +DIHEdral HPa Hda Hd H5 95.524 1 -120 +DIHEdral HPa Hda Hd Hd 95.524 1 -120 +DIHEdral HPa Hda Hd Ha 95.524 1 -120 +DIHEdral HPa Hda Hd Hda 95.524 1 -120 +DIHEdral HPa Hda Hd HP5 95.524 1 -120 +DIHEdral HPa Hda Hd HP0 95.524 1 -120 +DIHEdral HPa Hda Hd HPa 95.524 1 -120 +DIHEdral HPa Hda Ha H0 95.524 1 -120 +DIHEdral HPa Hda Ha H5 95.524 1 -120 +DIHEdral HPa Hda Ha Hd 95.524 1 -120 +DIHEdral HPa Hda Ha Ha 95.524 1 -120 +DIHEdral HPa Hda Ha Hda 95.524 1 -120 +DIHEdral HPa Hda Ha HP5 95.524 1 -120 +DIHEdral HPa Hda Ha HP0 95.524 1 -120 +DIHEdral HPa Hda Ha HPa 95.524 1 -120 +DIHEdral HPa Hda Hda H0 95.524 1 -120 +DIHEdral HPa Hda Hda H5 95.524 1 -120 +DIHEdral HPa Hda Hda Hd 95.524 1 -120 +DIHEdral HPa Hda Hda Ha 95.524 1 -120 +DIHEdral HPa Hda Hda Hda 95.524 1 -120 +DIHEdral HPa Hda Hda HP5 95.524 1 -120 +DIHEdral HPa Hda Hda HP0 95.524 1 -120 +DIHEdral HPa Hda Hda HPa 95.524 1 -120 +DIHEdral HPa Hda HP5 H0 95.524 1 -120 +DIHEdral HPa Hda HP5 H5 95.524 1 -120 +DIHEdral HPa Hda HP5 Hd 95.524 1 -120 +DIHEdral HPa Hda HP5 Ha 95.524 1 -120 +DIHEdral HPa Hda HP5 Hda 95.524 1 -120 +DIHEdral HPa Hda HP5 HP5 95.524 1 -120 +DIHEdral HPa Hda HP5 HP0 95.524 1 -120 +DIHEdral HPa Hda HP5 HPa 95.524 1 -120 +DIHEdral HPa Hda HP0 H0 95.524 1 -120 +DIHEdral HPa Hda HP0 H5 95.524 1 -120 +DIHEdral HPa Hda HP0 Hd 95.524 1 -120 +DIHEdral HPa Hda HP0 Ha 95.524 1 -120 +DIHEdral HPa Hda HP0 Hda 95.524 1 -120 +DIHEdral HPa Hda HP0 HP5 95.524 1 -120 +DIHEdral HPa Hda HP0 HP0 95.524 1 -120 +DIHEdral HPa Hda HP0 HPa 95.524 1 -120 +DIHEdral HPa Hda HPa H0 95.524 1 -120 +DIHEdral HPa Hda HPa H5 95.524 1 -120 +DIHEdral HPa Hda HPa Hd 95.524 1 -120 +DIHEdral HPa Hda HPa Ha 95.524 1 -120 +DIHEdral HPa Hda HPa Hda 95.524 1 -120 +DIHEdral HPa Hda HPa HP5 95.524 1 -120 +DIHEdral HPa Hda HPa HP0 95.524 1 -120 +DIHEdral HPa Hda HPa HPa 95.524 1 -120 +DIHEdral HPa HP5 H0 H0 95.524 1 -120 +DIHEdral HPa HP5 H0 H5 95.524 1 -120 +DIHEdral HPa HP5 H0 Hd 95.524 1 -120 +DIHEdral HPa HP5 H0 Ha 95.524 1 -120 +DIHEdral HPa HP5 H0 Hda 95.524 1 -120 +DIHEdral HPa HP5 H0 HP5 95.524 1 -120 +DIHEdral HPa HP5 H0 HP0 95.524 1 -120 +DIHEdral HPa HP5 H0 HPa 95.524 1 -120 +DIHEdral HPa HP5 H5 H0 95.524 1 -120 +DIHEdral HPa HP5 H5 H5 95.524 1 -120 +DIHEdral HPa HP5 H5 Hd 95.524 1 -120 +DIHEdral HPa HP5 H5 Ha 95.524 1 -120 +DIHEdral HPa HP5 H5 Hda 95.524 1 -120 +DIHEdral HPa HP5 H5 HP5 95.524 1 -120 +DIHEdral HPa HP5 H5 HP0 95.524 1 -120 +DIHEdral HPa HP5 H5 HPa 95.524 1 -120 +DIHEdral HPa HP5 Hd H0 95.524 1 -120 +DIHEdral HPa HP5 Hd H5 95.524 1 -120 +DIHEdral HPa HP5 Hd Hd 95.524 1 -120 +DIHEdral HPa HP5 Hd Ha 95.524 1 -120 +DIHEdral HPa HP5 Hd Hda 95.524 1 -120 +DIHEdral HPa HP5 Hd HP5 95.524 1 -120 +DIHEdral HPa HP5 Hd HP0 95.524 1 -120 +DIHEdral HPa HP5 Hd HPa 95.524 1 -120 +DIHEdral HPa HP5 Ha H0 95.524 1 -120 +DIHEdral HPa HP5 Ha H5 95.524 1 -120 +DIHEdral HPa HP5 Ha Hd 95.524 1 -120 +DIHEdral HPa HP5 Ha Ha 95.524 1 -120 +DIHEdral HPa HP5 Ha Hda 95.524 1 -120 +DIHEdral HPa HP5 Ha HP5 95.524 1 -120 +DIHEdral HPa HP5 Ha HP0 95.524 1 -120 +DIHEdral HPa HP5 Ha HPa 95.524 1 -120 +DIHEdral HPa HP5 Hda H0 95.524 1 -120 +DIHEdral HPa HP5 Hda H5 95.524 1 -120 +DIHEdral HPa HP5 Hda Hd 95.524 1 -120 +DIHEdral HPa HP5 Hda Ha 95.524 1 -120 +DIHEdral HPa HP5 Hda Hda 95.524 1 -120 +DIHEdral HPa HP5 Hda HP5 95.524 1 -120 +DIHEdral HPa HP5 Hda HP0 95.524 1 -120 +DIHEdral HPa HP5 Hda HPa 95.524 1 -120 +DIHEdral HPa HP5 HP5 H0 95.524 1 -120 +DIHEdral HPa HP5 HP5 H5 95.524 1 -120 +DIHEdral HPa HP5 HP5 Hd 95.524 1 -120 +DIHEdral HPa HP5 HP5 Ha 95.524 1 -120 +DIHEdral HPa HP5 HP5 Hda 95.524 1 -120 +DIHEdral HPa HP5 HP5 HP5 95.524 1 -120 +DIHEdral HPa HP5 HP5 HP0 95.524 1 -120 +DIHEdral HPa HP5 HP5 HPa 95.524 1 -120 +DIHEdral HPa HP5 HP0 H0 95.524 1 -120 +DIHEdral HPa HP5 HP0 H5 95.524 1 -120 +DIHEdral HPa HP5 HP0 Hd 95.524 1 -120 +DIHEdral HPa HP5 HP0 Ha 95.524 1 -120 +DIHEdral HPa HP5 HP0 Hda 95.524 1 -120 +DIHEdral HPa HP5 HP0 HP5 95.524 1 -120 +DIHEdral HPa HP5 HP0 HP0 95.524 1 -120 +DIHEdral HPa HP5 HP0 HPa 95.524 1 -120 +DIHEdral HPa HP5 HPa H0 95.524 1 -120 +DIHEdral HPa HP5 HPa H5 95.524 1 -120 +DIHEdral HPa HP5 HPa Hd 95.524 1 -120 +DIHEdral HPa HP5 HPa Ha 95.524 1 -120 +DIHEdral HPa HP5 HPa Hda 95.524 1 -120 +DIHEdral HPa HP5 HPa HP5 95.524 1 -120 +DIHEdral HPa HP5 HPa HP0 95.524 1 -120 +DIHEdral HPa HP5 HPa HPa 95.524 1 -120 +DIHEdral HPa HP0 H0 H0 95.524 1 -120 +DIHEdral HPa HP0 H0 H5 95.524 1 -120 +DIHEdral HPa HP0 H0 Hd 95.524 1 -120 +DIHEdral HPa HP0 H0 Ha 95.524 1 -120 +DIHEdral HPa HP0 H0 Hda 95.524 1 -120 +DIHEdral HPa HP0 H0 HP5 95.524 1 -120 +DIHEdral HPa HP0 H0 HP0 95.524 1 -120 +DIHEdral HPa HP0 H0 HPa 95.524 1 -120 +DIHEdral HPa HP0 H5 H0 95.524 1 -120 +DIHEdral HPa HP0 H5 H5 95.524 1 -120 +DIHEdral HPa HP0 H5 Hd 95.524 1 -120 +DIHEdral HPa HP0 H5 Ha 95.524 1 -120 +DIHEdral HPa HP0 H5 Hda 95.524 1 -120 +DIHEdral HPa HP0 H5 HP5 95.524 1 -120 +DIHEdral HPa HP0 H5 HP0 95.524 1 -120 +DIHEdral HPa HP0 H5 HPa 95.524 1 -120 +DIHEdral HPa HP0 Hd H0 95.524 1 -120 +DIHEdral HPa HP0 Hd H5 95.524 1 -120 +DIHEdral HPa HP0 Hd Hd 95.524 1 -120 +DIHEdral HPa HP0 Hd Ha 95.524 1 -120 +DIHEdral HPa HP0 Hd Hda 95.524 1 -120 +DIHEdral HPa HP0 Hd HP5 95.524 1 -120 +DIHEdral HPa HP0 Hd HP0 95.524 1 -120 +DIHEdral HPa HP0 Hd HPa 95.524 1 -120 +DIHEdral HPa HP0 Ha H0 95.524 1 -120 +DIHEdral HPa HP0 Ha H5 95.524 1 -120 +DIHEdral HPa HP0 Ha Hd 95.524 1 -120 +DIHEdral HPa HP0 Ha Ha 95.524 1 -120 +DIHEdral HPa HP0 Ha Hda 95.524 1 -120 +DIHEdral HPa HP0 Ha HP5 95.524 1 -120 +DIHEdral HPa HP0 Ha HP0 95.524 1 -120 +DIHEdral HPa HP0 Ha HPa 95.524 1 -120 +DIHEdral HPa HP0 Hda H0 95.524 1 -120 +DIHEdral HPa HP0 Hda H5 95.524 1 -120 +DIHEdral HPa HP0 Hda Hd 95.524 1 -120 +DIHEdral HPa HP0 Hda Ha 95.524 1 -120 +DIHEdral HPa HP0 Hda Hda 95.524 1 -120 +DIHEdral HPa HP0 Hda HP5 95.524 1 -120 +DIHEdral HPa HP0 Hda HP0 95.524 1 -120 +DIHEdral HPa HP0 Hda HPa 95.524 1 -120 +DIHEdral HPa HP0 HP5 H0 95.524 1 -120 +DIHEdral HPa HP0 HP5 H5 95.524 1 -120 +DIHEdral HPa HP0 HP5 Hd 95.524 1 -120 +DIHEdral HPa HP0 HP5 Ha 95.524 1 -120 +DIHEdral HPa HP0 HP5 Hda 95.524 1 -120 +DIHEdral HPa HP0 HP5 HP5 95.524 1 -120 +DIHEdral HPa HP0 HP5 HP0 95.524 1 -120 +DIHEdral HPa HP0 HP5 HPa 95.524 1 -120 +DIHEdral HPa HP0 HP0 H0 95.524 1 -120 +DIHEdral HPa HP0 HP0 H5 95.524 1 -120 +DIHEdral HPa HP0 HP0 Hd 95.524 1 -120 +DIHEdral HPa HP0 HP0 Ha 95.524 1 -120 +DIHEdral HPa HP0 HP0 Hda 95.524 1 -120 +DIHEdral HPa HP0 HP0 HP5 95.524 1 -120 +DIHEdral HPa HP0 HP0 HP0 95.524 1 -120 +DIHEdral HPa HP0 HP0 HPa 95.524 1 -120 +DIHEdral HPa HP0 HPa H0 95.524 1 -120 +DIHEdral HPa HP0 HPa H5 95.524 1 -120 +DIHEdral HPa HP0 HPa Hd 95.524 1 -120 +DIHEdral HPa HP0 HPa Ha 95.524 1 -120 +DIHEdral HPa HP0 HPa Hda 95.524 1 -120 +DIHEdral HPa HP0 HPa HP5 95.524 1 -120 +DIHEdral HPa HP0 HPa HP0 95.524 1 -120 +DIHEdral HPa HP0 HPa HPa 95.524 1 -120 +DIHEdral HPa HPa H0 H0 95.524 1 -120 +DIHEdral HPa HPa H0 H5 95.524 1 -120 +DIHEdral HPa HPa H0 Hd 95.524 1 -120 +DIHEdral HPa HPa H0 Ha 95.524 1 -120 +DIHEdral HPa HPa H0 Hda 95.524 1 -120 +DIHEdral HPa HPa H0 HP5 95.524 1 -120 +DIHEdral HPa HPa H0 HP0 95.524 1 -120 +DIHEdral HPa HPa H0 HPa 95.524 1 -120 +DIHEdral HPa HPa H5 H0 95.524 1 -120 +DIHEdral HPa HPa H5 H5 95.524 1 -120 +DIHEdral HPa HPa H5 Hd 95.524 1 -120 +DIHEdral HPa HPa H5 Ha 95.524 1 -120 +DIHEdral HPa HPa H5 Hda 95.524 1 -120 +DIHEdral HPa HPa H5 HP5 95.524 1 -120 +DIHEdral HPa HPa H5 HP0 95.524 1 -120 +DIHEdral HPa HPa H5 HPa 95.524 1 -120 +DIHEdral HPa HPa Hd H0 95.524 1 -120 +DIHEdral HPa HPa Hd H5 95.524 1 -120 +DIHEdral HPa HPa Hd Hd 95.524 1 -120 +DIHEdral HPa HPa Hd Ha 95.524 1 -120 +DIHEdral HPa HPa Hd Hda 95.524 1 -120 +DIHEdral HPa HPa Hd HP5 95.524 1 -120 +DIHEdral HPa HPa Hd HP0 95.524 1 -120 +DIHEdral HPa HPa Hd HPa 95.524 1 -120 +DIHEdral HPa HPa Ha H0 95.524 1 -120 +DIHEdral HPa HPa Ha H5 95.524 1 -120 +DIHEdral HPa HPa Ha Hd 95.524 1 -120 +DIHEdral HPa HPa Ha Ha 95.524 1 -120 +DIHEdral HPa HPa Ha Hda 95.524 1 -120 +DIHEdral HPa HPa Ha HP5 95.524 1 -120 +DIHEdral HPa HPa Ha HP0 95.524 1 -120 +DIHEdral HPa HPa Ha HPa 95.524 1 -120 +DIHEdral HPa HPa Hda H0 95.524 1 -120 +DIHEdral HPa HPa Hda H5 95.524 1 -120 +DIHEdral HPa HPa Hda Hd 95.524 1 -120 +DIHEdral HPa HPa Hda Ha 95.524 1 -120 +DIHEdral HPa HPa Hda Hda 95.524 1 -120 +DIHEdral HPa HPa Hda HP5 95.524 1 -120 +DIHEdral HPa HPa Hda HP0 95.524 1 -120 +DIHEdral HPa HPa Hda HPa 95.524 1 -120 +DIHEdral HPa HPa HP5 H0 95.524 1 -120 +DIHEdral HPa HPa HP5 H5 95.524 1 -120 +DIHEdral HPa HPa HP5 Hd 95.524 1 -120 +DIHEdral HPa HPa HP5 Ha 95.524 1 -120 +DIHEdral HPa HPa HP5 Hda 95.524 1 -120 +DIHEdral HPa HPa HP5 HP5 95.524 1 -120 +DIHEdral HPa HPa HP5 HP0 95.524 1 -120 +DIHEdral HPa HPa HP5 HPa 95.524 1 -120 +DIHEdral HPa HPa HP0 H0 95.524 1 -120 +DIHEdral HPa HPa HP0 H5 95.524 1 -120 +DIHEdral HPa HPa HP0 Hd 95.524 1 -120 +DIHEdral HPa HPa HP0 Ha 95.524 1 -120 +DIHEdral HPa HPa HP0 Hda 95.524 1 -120 +DIHEdral HPa HPa HP0 HP5 95.524 1 -120 +DIHEdral HPa HPa HP0 HP0 95.524 1 -120 +DIHEdral HPa HPa HP0 HPa 95.524 1 -120 +DIHEdral HPa HPa HPa H0 95.524 1 -120 +DIHEdral HPa HPa HPa H5 95.524 1 -120 +DIHEdral HPa HPa HPa Hd 95.524 1 -120 +DIHEdral HPa HPa HPa Ha 95.524 1 -120 +DIHEdral HPa HPa HPa Hda 95.524 1 -120 +DIHEdral HPa HPa HPa HP5 95.524 1 -120 +DIHEdral HPa HPa HPa HP0 95.524 1 -120 +DIHEdral HPa HPa HPa HPa 95.524 1 -120 + +DIHEdral Bda Bda Bda Bda 0.570 1 0 +DIHEdral Bda Bda Bda B0 0.570 1 0 +DIHEdral Bda Bda B0 Bda 0.570 1 0 +DIHEdral Bda Bda B0 B0 0.570 1 0 +DIHEdral Bda B0 Bda Bda 0.570 1 0 +DIHEdral Bda B0 Bda B0 0.570 1 0 +DIHEdral Bda B0 B0 Bda 0.570 1 0 +DIHEdral Bda B0 B0 B0 0.570 1 0 +DIHEdral B0 Bda Bda Bda 0.570 1 0 +DIHEdral B0 Bda Bda B0 0.570 1 0 +DIHEdral B0 Bda B0 Bda 0.570 1 0 +DIHEdral B0 Bda B0 B0 0.570 1 0 +DIHEdral B0 B0 Bda Bda 0.570 1 0 +DIHEdral B0 B0 Bda B0 0.570 1 0 +DIHEdral B0 B0 B0 Bda 0.570 1 0 +DIHEdral B0 B0 B0 B0 0.570 1 0 + + +{*BSSS, backbone sidechain dihedrals & impropers *} + +DIHEdral F5 SP1 SC4 SC4 11.942 0 0.000 ! TRP +DIHEdral F5 SC4 SP1 TC4 11.942 0 0.000 ! TYR +DIHEdral F5 SC4 SC4 PC4 11.942 0 0.000 ! PHE +DIHEdral F5 SP1 SP1 HC4 11.942 0 0.000 ! HIS +DIHEdral Bda SP1 SC4 SC4 11.942 0 0.000 ! TRP +DIHEdral Bda SC4 SP1 TC4 11.942 0 0.000 ! TYR +DIHEdral Bda SC4 SC4 PC4 11.942 0 0.000 ! PHE +DIHEdral Bda SP1 SP1 HC4 11.942 0 0.000 ! HIS +DIHEdral H0 SP1 SC4 SC4 11.942 0 0.000 ! TRP +DIHEdral H0 SC4 SP1 TC4 11.942 0 0.000 ! TYR +DIHEdral H0 SC4 SC4 PC4 11.942 0 0.000 ! PHE +DIHEdral H0 SP1 SP1 HC4 11.942 0 0.000 ! HIS +DIHEdral Hd SP1 SC4 SC4 11.942 0 0.000 ! TRP +DIHEdral Hd SC4 SP1 TC4 11.942 0 0.000 ! TYR +DIHEdral Hd SC4 SC4 PC4 11.942 0 0.000 ! PHE +DIHEdral Hd SP1 SP1 HC4 11.942 0 0.000 ! HIS +DIHEdral Ha SP1 SC4 SC4 11.942 0 0.000 ! TRP +DIHEdral Ha SC4 SP1 TC4 11.942 0 0.000 ! TYR +DIHEdral Ha SC4 SC4 PC4 11.942 0 0.000 ! PHE +DIHEdral Ha SP1 SP1 HC4 11.942 0 0.000 ! HIS +DIHEdral Hda SP1 SC4 SC4 11.942 0 0.000 ! TRP +DIHEdral Hda SC4 SP1 TC4 11.942 0 0.000 ! TYR +DIHEdral Hda SC4 SC4 PC4 11.942 0 0.000 ! PHE +DIHEdral Hda SP1 SP1 HC4 11.942 0 0.000 ! HIS +DIHEdral Tda SP1 SC4 SC4 11.942 0 0.000 ! TRP +DIHEdral Tda SC4 SP1 TC4 11.942 0 0.000 ! TYR +DIHEdral Tda SC4 SC4 PC4 11.942 0 0.000 ! PHE +DIHEdral Tda SP1 SP1 HC4 11.942 0 0.000 ! HIS + + +{* SSSS, sidechain impropers *} +DIHEdral SC4 SP1 SC4 SC4 47.767 0 0 ! TRP + +{*BBBB,Not to be defined backbone dihedrals & impropers *} + +DIHEdral F4 F4 F4 F4 0 6 0 +DIHEdral F4 F4 F4 F5 0 6 0 +DIHEdral F4 F4 F4 Fa 0 6 0 +DIHEdral F4 F4 F4 H0 0 6 0 +DIHEdral F4 F4 F4 H5 0 6 0 +DIHEdral F4 F4 F4 Hd 0 6 0 +DIHEdral F4 F4 F4 Ha 0 6 0 +DIHEdral F4 F4 F4 Hda 0 6 0 +DIHEdral F4 F4 F4 Bda 0 6 0 +DIHEdral F4 F4 F4 B0 0 6 0 +DIHEdral F4 F4 F4 Tda 0 6 0 +DIHEdral F4 F4 F4 T0 0 6 0 +DIHEdral F4 F4 F4 HP5 0 6 0 +DIHEdral F4 F4 F4 HP0 0 6 0 +DIHEdral F4 F4 F4 HPa 0 6 0 +DIHEdral F4 F4 F5 F4 0 6 0 +DIHEdral F4 F4 F5 F5 0 6 0 +DIHEdral F4 F4 F5 Fa 0 6 0 +DIHEdral F4 F4 F5 H0 0 6 0 +DIHEdral F4 F4 F5 H5 0 6 0 +DIHEdral F4 F4 F5 Hd 0 6 0 +DIHEdral F4 F4 F5 Ha 0 6 0 +DIHEdral F4 F4 F5 Hda 0 6 0 +DIHEdral F4 F4 F5 Bda 0 6 0 +DIHEdral F4 F4 F5 B0 0 6 0 +DIHEdral F4 F4 F5 Tda 0 6 0 +DIHEdral F4 F4 F5 T0 0 6 0 +DIHEdral F4 F4 F5 HP5 0 6 0 +DIHEdral F4 F4 F5 HP0 0 6 0 +DIHEdral F4 F4 F5 HPa 0 6 0 +DIHEdral F4 F4 Fa F4 0 6 0 +DIHEdral F4 F4 Fa F5 0 6 0 +DIHEdral F4 F4 Fa Fa 0 6 0 +DIHEdral F4 F4 Fa H0 0 6 0 +DIHEdral F4 F4 Fa H5 0 6 0 +DIHEdral F4 F4 Fa Hd 0 6 0 +DIHEdral F4 F4 Fa Ha 0 6 0 +DIHEdral F4 F4 Fa Hda 0 6 0 +DIHEdral F4 F4 Fa Bda 0 6 0 +DIHEdral F4 F4 Fa B0 0 6 0 +DIHEdral F4 F4 Fa Tda 0 6 0 +DIHEdral F4 F4 Fa T0 0 6 0 +DIHEdral F4 F4 Fa HP5 0 6 0 +DIHEdral F4 F4 Fa HP0 0 6 0 +DIHEdral F4 F4 Fa HPa 0 6 0 +DIHEdral F4 F4 H0 F4 0 6 0 +DIHEdral F4 F4 H0 F5 0 6 0 +DIHEdral F4 F4 H0 Fa 0 6 0 +DIHEdral F4 F4 H0 H0 0 6 0 +DIHEdral F4 F4 H0 H5 0 6 0 +DIHEdral F4 F4 H0 Hd 0 6 0 +DIHEdral F4 F4 H0 Ha 0 6 0 +DIHEdral F4 F4 H0 Hda 0 6 0 +DIHEdral F4 F4 H0 Bda 0 6 0 +DIHEdral F4 F4 H0 B0 0 6 0 +DIHEdral F4 F4 H0 Tda 0 6 0 +DIHEdral F4 F4 H0 T0 0 6 0 +DIHEdral F4 F4 H0 HP5 0 6 0 +DIHEdral F4 F4 H0 HP0 0 6 0 +DIHEdral F4 F4 H0 HPa 0 6 0 +DIHEdral F4 F4 H5 F4 0 6 0 +DIHEdral F4 F4 H5 F5 0 6 0 +DIHEdral F4 F4 H5 Fa 0 6 0 +DIHEdral F4 F4 H5 H0 0 6 0 +DIHEdral F4 F4 H5 H5 0 6 0 +DIHEdral F4 F4 H5 Hd 0 6 0 +DIHEdral F4 F4 H5 Ha 0 6 0 +DIHEdral F4 F4 H5 Hda 0 6 0 +DIHEdral F4 F4 H5 Bda 0 6 0 +DIHEdral F4 F4 H5 B0 0 6 0 +DIHEdral F4 F4 H5 Tda 0 6 0 +DIHEdral F4 F4 H5 T0 0 6 0 +DIHEdral F4 F4 H5 HP5 0 6 0 +DIHEdral F4 F4 H5 HP0 0 6 0 +DIHEdral F4 F4 H5 HPa 0 6 0 +DIHEdral F4 F4 Hd F4 0 6 0 +DIHEdral F4 F4 Hd F5 0 6 0 +DIHEdral F4 F4 Hd Fa 0 6 0 +DIHEdral F4 F4 Hd H0 0 6 0 +DIHEdral F4 F4 Hd H5 0 6 0 +DIHEdral F4 F4 Hd Hd 0 6 0 +DIHEdral F4 F4 Hd Ha 0 6 0 +DIHEdral F4 F4 Hd Hda 0 6 0 +DIHEdral F4 F4 Hd Bda 0 6 0 +DIHEdral F4 F4 Hd B0 0 6 0 +DIHEdral F4 F4 Hd Tda 0 6 0 +DIHEdral F4 F4 Hd T0 0 6 0 +DIHEdral F4 F4 Hd HP5 0 6 0 +DIHEdral F4 F4 Hd HP0 0 6 0 +DIHEdral F4 F4 Hd HPa 0 6 0 +DIHEdral F4 F4 Ha F4 0 6 0 +DIHEdral F4 F4 Ha F5 0 6 0 +DIHEdral F4 F4 Ha Fa 0 6 0 +DIHEdral F4 F4 Ha H0 0 6 0 +DIHEdral F4 F4 Ha H5 0 6 0 +DIHEdral F4 F4 Ha Hd 0 6 0 +DIHEdral F4 F4 Ha Ha 0 6 0 +DIHEdral F4 F4 Ha Hda 0 6 0 +DIHEdral F4 F4 Ha Bda 0 6 0 +DIHEdral F4 F4 Ha B0 0 6 0 +DIHEdral F4 F4 Ha Tda 0 6 0 +DIHEdral F4 F4 Ha T0 0 6 0 +DIHEdral F4 F4 Ha HP5 0 6 0 +DIHEdral F4 F4 Ha HP0 0 6 0 +DIHEdral F4 F4 Ha HPa 0 6 0 +DIHEdral F4 F4 Hda F4 0 6 0 +DIHEdral F4 F4 Hda F5 0 6 0 +DIHEdral F4 F4 Hda Fa 0 6 0 +DIHEdral F4 F4 Hda H0 0 6 0 +DIHEdral F4 F4 Hda H5 0 6 0 +DIHEdral F4 F4 Hda Hd 0 6 0 +DIHEdral F4 F4 Hda Ha 0 6 0 +DIHEdral F4 F4 Hda Hda 0 6 0 +DIHEdral F4 F4 Hda Bda 0 6 0 +DIHEdral F4 F4 Hda B0 0 6 0 +DIHEdral F4 F4 Hda Tda 0 6 0 +DIHEdral F4 F4 Hda T0 0 6 0 +DIHEdral F4 F4 Hda HP5 0 6 0 +DIHEdral F4 F4 Hda HP0 0 6 0 +DIHEdral F4 F4 Hda HPa 0 6 0 +DIHEdral F4 F4 Bda F4 0 6 0 +DIHEdral F4 F4 Bda F5 0 6 0 +DIHEdral F4 F4 Bda Fa 0 6 0 +DIHEdral F4 F4 Bda H0 0 6 0 +DIHEdral F4 F4 Bda H5 0 6 0 +DIHEdral F4 F4 Bda Hd 0 6 0 +DIHEdral F4 F4 Bda Ha 0 6 0 +DIHEdral F4 F4 Bda Hda 0 6 0 +DIHEdral F4 F4 Bda Bda 0 6 0 +DIHEdral F4 F4 Bda B0 0 6 0 +DIHEdral F4 F4 Bda Tda 0 6 0 +DIHEdral F4 F4 Bda T0 0 6 0 +DIHEdral F4 F4 Bda HP5 0 6 0 +DIHEdral F4 F4 Bda HP0 0 6 0 +DIHEdral F4 F4 Bda HPa 0 6 0 +DIHEdral F4 F4 B0 F4 0 6 0 +DIHEdral F4 F4 B0 F5 0 6 0 +DIHEdral F4 F4 B0 Fa 0 6 0 +DIHEdral F4 F4 B0 H0 0 6 0 +DIHEdral F4 F4 B0 H5 0 6 0 +DIHEdral F4 F4 B0 Hd 0 6 0 +DIHEdral F4 F4 B0 Ha 0 6 0 +DIHEdral F4 F4 B0 Hda 0 6 0 +DIHEdral F4 F4 B0 Bda 0 6 0 +DIHEdral F4 F4 B0 B0 0 6 0 +DIHEdral F4 F4 B0 Tda 0 6 0 +DIHEdral F4 F4 B0 T0 0 6 0 +DIHEdral F4 F4 B0 HP5 0 6 0 +DIHEdral F4 F4 B0 HP0 0 6 0 +DIHEdral F4 F4 B0 HPa 0 6 0 +DIHEdral F4 F4 Tda F4 0 6 0 +DIHEdral F4 F4 Tda F5 0 6 0 +DIHEdral F4 F4 Tda Fa 0 6 0 +DIHEdral F4 F4 Tda H0 0 6 0 +DIHEdral F4 F4 Tda H5 0 6 0 +DIHEdral F4 F4 Tda Hd 0 6 0 +DIHEdral F4 F4 Tda Ha 0 6 0 +DIHEdral F4 F4 Tda Hda 0 6 0 +DIHEdral F4 F4 Tda Bda 0 6 0 +DIHEdral F4 F4 Tda B0 0 6 0 +DIHEdral F4 F4 Tda Tda 0 6 0 +DIHEdral F4 F4 Tda T0 0 6 0 +DIHEdral F4 F4 Tda HP5 0 6 0 +DIHEdral F4 F4 Tda HP0 0 6 0 +DIHEdral F4 F4 Tda HPa 0 6 0 +DIHEdral F4 F4 T0 F4 0 6 0 +DIHEdral F4 F4 T0 F5 0 6 0 +DIHEdral F4 F4 T0 Fa 0 6 0 +DIHEdral F4 F4 T0 H0 0 6 0 +DIHEdral F4 F4 T0 H5 0 6 0 +DIHEdral F4 F4 T0 Hd 0 6 0 +DIHEdral F4 F4 T0 Ha 0 6 0 +DIHEdral F4 F4 T0 Hda 0 6 0 +DIHEdral F4 F4 T0 Bda 0 6 0 +DIHEdral F4 F4 T0 B0 0 6 0 +DIHEdral F4 F4 T0 Tda 0 6 0 +DIHEdral F4 F4 T0 T0 0 6 0 +DIHEdral F4 F4 T0 HP5 0 6 0 +DIHEdral F4 F4 T0 HP0 0 6 0 +DIHEdral F4 F4 T0 HPa 0 6 0 +DIHEdral F4 F4 HP5 F4 0 6 0 +DIHEdral F4 F4 HP5 F5 0 6 0 +DIHEdral F4 F4 HP5 Fa 0 6 0 +DIHEdral F4 F4 HP5 H0 0 6 0 +DIHEdral F4 F4 HP5 H5 0 6 0 +DIHEdral F4 F4 HP5 Hd 0 6 0 +DIHEdral F4 F4 HP5 Ha 0 6 0 +DIHEdral F4 F4 HP5 Hda 0 6 0 +DIHEdral F4 F4 HP5 Bda 0 6 0 +DIHEdral F4 F4 HP5 B0 0 6 0 +DIHEdral F4 F4 HP5 Tda 0 6 0 +DIHEdral F4 F4 HP5 T0 0 6 0 +DIHEdral F4 F4 HP5 HP5 0 6 0 +DIHEdral F4 F4 HP5 HP0 0 6 0 +DIHEdral F4 F4 HP5 HPa 0 6 0 +DIHEdral F4 F4 HP0 F4 0 6 0 +DIHEdral F4 F4 HP0 F5 0 6 0 +DIHEdral F4 F4 HP0 Fa 0 6 0 +DIHEdral F4 F4 HP0 H0 0 6 0 +DIHEdral F4 F4 HP0 H5 0 6 0 +DIHEdral F4 F4 HP0 Hd 0 6 0 +DIHEdral F4 F4 HP0 Ha 0 6 0 +DIHEdral F4 F4 HP0 Hda 0 6 0 +DIHEdral F4 F4 HP0 Bda 0 6 0 +DIHEdral F4 F4 HP0 B0 0 6 0 +DIHEdral F4 F4 HP0 Tda 0 6 0 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F5 F5 F4 0 6 0 +DIHEdral F4 F5 F5 F5 0 6 0 +DIHEdral F4 F5 F5 Fa 0 6 0 +DIHEdral F4 F5 F5 H0 0 6 0 +DIHEdral F4 F5 F5 H5 0 6 0 +DIHEdral F4 F5 F5 Hd 0 6 0 +DIHEdral F4 F5 F5 Ha 0 6 0 +DIHEdral F4 F5 F5 Hda 0 6 0 +DIHEdral F4 F5 F5 Bda 0 6 0 +DIHEdral F4 F5 F5 B0 0 6 0 +DIHEdral F4 F5 F5 Tda 0 6 0 +DIHEdral F4 F5 F5 T0 0 6 0 +DIHEdral F4 F5 F5 HP5 0 6 0 +DIHEdral F4 F5 F5 HP0 0 6 0 +DIHEdral F4 F5 F5 HPa 0 6 0 +DIHEdral F4 F5 Fa F4 0 6 0 +DIHEdral F4 F5 Fa F5 0 6 0 +DIHEdral F4 F5 Fa Fa 0 6 0 +DIHEdral F4 F5 Fa H0 0 6 0 +DIHEdral F4 F5 Fa H5 0 6 0 +DIHEdral F4 F5 Fa Hd 0 6 0 +DIHEdral F4 F5 Fa Ha 0 6 0 +DIHEdral F4 F5 Fa Hda 0 6 0 +DIHEdral F4 F5 Fa Bda 0 6 0 +DIHEdral F4 F5 Fa B0 0 6 0 +DIHEdral F4 F5 Fa Tda 0 6 0 +DIHEdral F4 F5 Fa T0 0 6 0 +DIHEdral F4 F5 Fa HP5 0 6 0 +DIHEdral F4 F5 Fa HP0 0 6 0 +DIHEdral F4 F5 Fa HPa 0 6 0 +DIHEdral F4 F5 H0 F4 0 6 0 +DIHEdral F4 F5 H0 F5 0 6 0 +DIHEdral F4 F5 H0 Fa 0 6 0 +DIHEdral F4 F5 H0 H0 0 6 0 +DIHEdral F4 F5 H0 H5 0 6 0 +DIHEdral F4 F5 H0 Hd 0 6 0 +DIHEdral F4 F5 H0 Ha 0 6 0 +DIHEdral F4 F5 H0 Hda 0 6 0 +DIHEdral F4 F5 H0 Bda 0 6 0 +DIHEdral F4 F5 H0 B0 0 6 0 +DIHEdral F4 F5 H0 Tda 0 6 0 +DIHEdral F4 F5 H0 T0 0 6 0 +DIHEdral F4 F5 H0 HP5 0 6 0 +DIHEdral F4 F5 H0 HP0 0 6 0 +DIHEdral F4 F5 H0 HPa 0 6 0 +DIHEdral F4 F5 H5 F4 0 6 0 +DIHEdral F4 F5 H5 F5 0 6 0 +DIHEdral F4 F5 H5 Fa 0 6 0 +DIHEdral F4 F5 H5 H0 0 6 0 +DIHEdral F4 F5 H5 H5 0 6 0 +DIHEdral F4 F5 H5 Hd 0 6 0 +DIHEdral F4 F5 H5 Ha 0 6 0 +DIHEdral F4 F5 H5 Hda 0 6 0 +DIHEdral F4 F5 H5 Bda 0 6 0 +DIHEdral F4 F5 H5 B0 0 6 0 +DIHEdral F4 F5 H5 Tda 0 6 0 +DIHEdral F4 F5 H5 T0 0 6 0 +DIHEdral F4 F5 H5 HP5 0 6 0 +DIHEdral F4 F5 H5 HP0 0 6 0 +DIHEdral F4 F5 H5 HPa 0 6 0 +DIHEdral F4 F5 Hd F4 0 6 0 +DIHEdral F4 F5 Hd F5 0 6 0 +DIHEdral F4 F5 Hd Fa 0 6 0 +DIHEdral F4 F5 Hd H0 0 6 0 +DIHEdral F4 F5 Hd H5 0 6 0 +DIHEdral F4 F5 Hd Hd 0 6 0 +DIHEdral F4 F5 Hd Ha 0 6 0 +DIHEdral F4 F5 Hd Hda 0 6 0 +DIHEdral F4 F5 Hd Bda 0 6 0 +DIHEdral F4 F5 Hd B0 0 6 0 +DIHEdral F4 F5 Hd Tda 0 6 0 +DIHEdral F4 F5 Hd T0 0 6 0 +DIHEdral F4 F5 Hd HP5 0 6 0 +DIHEdral F4 F5 Hd HP0 0 6 0 +DIHEdral F4 F5 Hd HPa 0 6 0 +DIHEdral F4 F5 Ha F4 0 6 0 +DIHEdral F4 F5 Ha F5 0 6 0 +DIHEdral F4 F5 Ha Fa 0 6 0 +DIHEdral F4 F5 Ha H0 0 6 0 +DIHEdral F4 F5 Ha H5 0 6 0 +DIHEdral F4 F5 Ha Hd 0 6 0 +DIHEdral F4 F5 Ha Ha 0 6 0 +DIHEdral F4 F5 Ha Hda 0 6 0 +DIHEdral F4 F5 Ha Bda 0 6 0 +DIHEdral F4 F5 Ha B0 0 6 0 +DIHEdral F4 F5 Ha Tda 0 6 0 +DIHEdral F4 F5 Ha T0 0 6 0 +DIHEdral F4 F5 Ha HP5 0 6 0 +DIHEdral F4 F5 Ha HP0 0 6 0 +DIHEdral F4 F5 Ha HPa 0 6 0 +DIHEdral F4 F5 Hda F4 0 6 0 +DIHEdral F4 F5 Hda F5 0 6 0 +DIHEdral F4 F5 Hda Fa 0 6 0 +DIHEdral F4 F5 Hda H0 0 6 0 +DIHEdral F4 F5 Hda H5 0 6 0 +DIHEdral F4 F5 Hda Hd 0 6 0 +DIHEdral F4 F5 Hda Ha 0 6 0 +DIHEdral F4 F5 Hda Hda 0 6 0 +DIHEdral F4 F5 Hda Bda 0 6 0 +DIHEdral F4 F5 Hda B0 0 6 0 +DIHEdral F4 F5 Hda Tda 0 6 0 +DIHEdral F4 F5 Hda T0 0 6 0 +DIHEdral F4 F5 Hda HP5 0 6 0 +DIHEdral F4 F5 Hda HP0 0 6 0 +DIHEdral F4 F5 Hda HPa 0 6 0 +DIHEdral F4 F5 Bda F4 0 6 0 +DIHEdral F4 F5 Bda F5 0 6 0 +DIHEdral F4 F5 Bda Fa 0 6 0 +DIHEdral F4 F5 Bda H0 0 6 0 +DIHEdral F4 F5 Bda H5 0 6 0 +DIHEdral F4 F5 Bda Hd 0 6 0 +DIHEdral F4 F5 Bda Ha 0 6 0 +DIHEdral F4 F5 Bda Hda 0 6 0 +DIHEdral F4 F5 Bda Bda 0 6 0 +DIHEdral F4 F5 Bda B0 0 6 0 +DIHEdral F4 F5 Bda Tda 0 6 0 +DIHEdral F4 F5 Bda T0 0 6 0 +DIHEdral F4 F5 Bda HP5 0 6 0 +DIHEdral F4 F5 Bda HP0 0 6 0 +DIHEdral F4 F5 Bda HPa 0 6 0 +DIHEdral F4 F5 B0 F4 0 6 0 +DIHEdral F4 F5 B0 F5 0 6 0 +DIHEdral F4 F5 B0 Fa 0 6 0 +DIHEdral F4 F5 B0 H0 0 6 0 +DIHEdral F4 F5 B0 H5 0 6 0 +DIHEdral F4 F5 B0 Hd 0 6 0 +DIHEdral F4 F5 B0 Ha 0 6 0 +DIHEdral F4 F5 B0 Hda 0 6 0 +DIHEdral F4 F5 B0 Bda 0 6 0 +DIHEdral F4 F5 B0 B0 0 6 0 +DIHEdral F4 F5 B0 Tda 0 6 0 +DIHEdral F4 F5 B0 T0 0 6 0 +DIHEdral F4 F5 B0 HP5 0 6 0 +DIHEdral F4 F5 B0 HP0 0 6 0 +DIHEdral F4 F5 B0 HPa 0 6 0 +DIHEdral F4 F5 Tda F4 0 6 0 +DIHEdral F4 F5 Tda F5 0 6 0 +DIHEdral F4 F5 Tda Fa 0 6 0 +DIHEdral F4 F5 Tda H0 0 6 0 +DIHEdral F4 F5 Tda H5 0 6 0 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6 0 +DIHEdral Bda Hd Fa F5 0 6 0 +DIHEdral Bda Hd Fa Fa 0 6 0 +DIHEdral Bda Hd Fa H0 0 6 0 +DIHEdral Bda Hd Fa H5 0 6 0 +DIHEdral Bda Hd Fa Hd 0 6 0 +DIHEdral Bda Hd Fa Ha 0 6 0 +DIHEdral Bda Hd Fa Hda 0 6 0 +DIHEdral Bda Hd Fa Bda 0 6 0 +DIHEdral Bda Hd Fa B0 0 6 0 +DIHEdral Bda Hd Fa Tda 0 6 0 +DIHEdral Bda Hd Fa T0 0 6 0 +DIHEdral Bda Hd Fa HP5 0 6 0 +DIHEdral Bda Hd Fa HP0 0 6 0 +DIHEdral Bda Hd Fa HPa 0 6 0 +DIHEdral Bda Hd H0 F4 0 6 0 +DIHEdral Bda Hd H0 F5 0 6 0 +DIHEdral Bda Hd H0 Fa 0 6 0 +DIHEdral Bda Hd H0 H0 0 6 0 +DIHEdral Bda Hd H0 H5 0 6 0 +DIHEdral Bda Hd H0 Hd 0 6 0 +DIHEdral Bda Hd H0 Ha 0 6 0 +DIHEdral Bda Hd H0 Hda 0 6 0 +DIHEdral Bda Hd H0 Bda 0 6 0 +DIHEdral Bda Hd H0 B0 0 6 0 +DIHEdral Bda Hd H0 Tda 0 6 0 +DIHEdral Bda Hd H0 T0 0 6 0 +DIHEdral Bda Hd H0 HP5 0 6 0 +DIHEdral Bda Hd H0 HP0 0 6 0 +DIHEdral Bda Hd H0 HPa 0 6 0 +DIHEdral Bda Hd H5 F4 0 6 0 +DIHEdral Bda Hd H5 F5 0 6 0 +DIHEdral Bda Hd H5 Fa 0 6 0 +DIHEdral Bda Hd H5 H0 0 6 0 +DIHEdral Bda Hd H5 H5 0 6 0 +DIHEdral Bda Hd H5 Hd 0 6 0 +DIHEdral Bda Hd H5 Ha 0 6 0 +DIHEdral Bda Hd H5 Hda 0 6 0 +DIHEdral Bda Hd H5 Bda 0 6 0 +DIHEdral Bda Hd H5 B0 0 6 0 +DIHEdral Bda Hd H5 Tda 0 6 0 +DIHEdral Bda Hd H5 T0 0 6 0 +DIHEdral Bda Hd H5 HP5 0 6 0 +DIHEdral Bda Hd H5 HP0 0 6 0 +DIHEdral Bda Hd H5 HPa 0 6 0 +DIHEdral Bda Hd Hd F4 0 6 0 +DIHEdral Bda Hd Hd F5 0 6 0 +DIHEdral Bda Hd Hd Fa 0 6 0 +DIHEdral Bda Hd Hd H0 0 6 0 +DIHEdral Bda Hd Hd H5 0 6 0 +DIHEdral Bda Hd Hd Hd 0 6 0 +DIHEdral Bda Hd Hd Ha 0 6 0 +DIHEdral Bda Hd Hd Hda 0 6 0 +DIHEdral Bda Hd Hd Bda 0 6 0 +DIHEdral Bda Hd Hd B0 0 6 0 +DIHEdral Bda Hd Hd Tda 0 6 0 +DIHEdral Bda Hd Hd T0 0 6 0 +DIHEdral Bda Hd Hd HP5 0 6 0 +DIHEdral Bda Hd Hd HP0 0 6 0 +DIHEdral Bda Hd Hd HPa 0 6 0 +DIHEdral Bda Hd Ha F4 0 6 0 +DIHEdral Bda Hd Ha F5 0 6 0 +DIHEdral Bda Hd Ha Fa 0 6 0 +DIHEdral Bda Hd Ha H0 0 6 0 +DIHEdral Bda Hd Ha H5 0 6 0 +DIHEdral Bda Hd Ha Hd 0 6 0 +DIHEdral Bda Hd Ha Ha 0 6 0 +DIHEdral Bda Hd Ha Hda 0 6 0 +DIHEdral Bda Hd Ha Bda 0 6 0 +DIHEdral Bda Hd Ha B0 0 6 0 +DIHEdral Bda Hd Ha Tda 0 6 0 +DIHEdral Bda Hd Ha T0 0 6 0 +DIHEdral Bda Hd Ha HP5 0 6 0 +DIHEdral Bda Hd Ha HP0 0 6 0 +DIHEdral Bda Hd Ha HPa 0 6 0 +DIHEdral Bda Hd Hda F4 0 6 0 +DIHEdral Bda Hd Hda F5 0 6 0 +DIHEdral Bda Hd Hda Fa 0 6 0 +DIHEdral Bda Hd Hda H0 0 6 0 +DIHEdral Bda Hd Hda H5 0 6 0 +DIHEdral Bda Hd Hda Hd 0 6 0 +DIHEdral Bda Hd Hda Ha 0 6 0 +DIHEdral Bda Hd Hda Hda 0 6 0 +DIHEdral Bda Hd Hda Bda 0 6 0 +DIHEdral Bda Hd Hda B0 0 6 0 +DIHEdral Bda Hd Hda Tda 0 6 0 +DIHEdral Bda Hd Hda T0 0 6 0 +DIHEdral Bda Hd Hda HP5 0 6 0 +DIHEdral Bda Hd Hda HP0 0 6 0 +DIHEdral Bda Hd Hda HPa 0 6 0 +DIHEdral Bda Hd Bda F4 0 6 0 +DIHEdral Bda Hd Bda F5 0 6 0 +DIHEdral Bda Hd Bda Fa 0 6 0 +DIHEdral Bda Hd Bda H0 0 6 0 +DIHEdral Bda Hd Bda H5 0 6 0 +DIHEdral Bda Hd Bda Hd 0 6 0 +DIHEdral Bda Hd Bda Ha 0 6 0 +DIHEdral Bda Hd Bda Hda 0 6 0 +DIHEdral Bda Hd Bda Bda 0 6 0 +DIHEdral Bda Hd Bda B0 0 6 0 +DIHEdral Bda Hd Bda Tda 0 6 0 +DIHEdral Bda Hd Bda T0 0 6 0 +DIHEdral Bda Hd Bda HP5 0 6 0 +DIHEdral Bda Hd Bda HP0 0 6 0 +DIHEdral Bda Hd Bda HPa 0 6 0 +DIHEdral Bda Hd B0 F4 0 6 0 +DIHEdral Bda Hd B0 F5 0 6 0 +DIHEdral Bda Hd B0 Fa 0 6 0 +DIHEdral Bda Hd B0 H0 0 6 0 +DIHEdral Bda Hd B0 H5 0 6 0 +DIHEdral Bda Hd B0 Hd 0 6 0 +DIHEdral Bda Hd B0 Ha 0 6 0 +DIHEdral Bda Hd B0 Hda 0 6 0 +DIHEdral Bda Hd B0 Bda 0 6 0 +DIHEdral Bda Hd B0 B0 0 6 0 +DIHEdral Bda Hd B0 Tda 0 6 0 +DIHEdral Bda Hd B0 T0 0 6 0 +DIHEdral Bda Hd B0 HP5 0 6 0 +DIHEdral Bda Hd B0 HP0 0 6 0 +DIHEdral Bda Hd B0 HPa 0 6 0 +DIHEdral Bda Hd Tda F4 0 6 0 +DIHEdral Bda Hd Tda F5 0 6 0 +DIHEdral Bda Hd Tda Fa 0 6 0 +DIHEdral Bda Hd Tda H0 0 6 0 +DIHEdral Bda Hd Tda H5 0 6 0 +DIHEdral Bda Hd Tda Hd 0 6 0 +DIHEdral Bda Hd Tda Ha 0 6 0 +DIHEdral Bda Hd Tda Hda 0 6 0 +DIHEdral Bda Hd Tda Bda 0 6 0 +DIHEdral Bda Hd Tda B0 0 6 0 +DIHEdral Bda Hd Tda Tda 0 6 0 +DIHEdral Bda Hd Tda T0 0 6 0 +DIHEdral Bda Hd Tda HP5 0 6 0 +DIHEdral Bda Hd Tda HP0 0 6 0 +DIHEdral Bda Hd Tda HPa 0 6 0 +DIHEdral Bda Hd T0 F4 0 6 0 +DIHEdral Bda Hd T0 F5 0 6 0 +DIHEdral Bda Hd T0 Fa 0 6 0 +DIHEdral Bda Hd T0 H0 0 6 0 +DIHEdral Bda Hd T0 H5 0 6 0 +DIHEdral Bda Hd T0 Hd 0 6 0 +DIHEdral Bda Hd T0 Ha 0 6 0 +DIHEdral Bda Hd T0 Hda 0 6 0 +DIHEdral Bda Hd T0 Bda 0 6 0 +DIHEdral Bda Hd T0 B0 0 6 0 +DIHEdral Bda Hd T0 Tda 0 6 0 +DIHEdral Bda Hd T0 T0 0 6 0 +DIHEdral Bda Hd T0 HP5 0 6 0 +DIHEdral Bda Hd T0 HP0 0 6 0 +DIHEdral Bda Hd T0 HPa 0 6 0 +DIHEdral Bda Hd HP5 F4 0 6 0 +DIHEdral Bda Hd HP5 F5 0 6 0 +DIHEdral Bda Hd HP5 Fa 0 6 0 +DIHEdral Bda Hd HP5 H0 0 6 0 +DIHEdral Bda Hd HP5 H5 0 6 0 +DIHEdral Bda Hd HP5 Hd 0 6 0 +DIHEdral Bda Hd HP5 Ha 0 6 0 +DIHEdral Bda Hd HP5 Hda 0 6 0 +DIHEdral Bda Hd HP5 Bda 0 6 0 +DIHEdral Bda Hd HP5 B0 0 6 0 +DIHEdral Bda Hd HP5 Tda 0 6 0 +DIHEdral Bda Hd HP5 T0 0 6 0 +DIHEdral Bda Hd HP5 HP5 0 6 0 +DIHEdral Bda Hd HP5 HP0 0 6 0 +DIHEdral Bda Hd HP5 HPa 0 6 0 +DIHEdral Bda Hd HP0 F4 0 6 0 +DIHEdral Bda Hd HP0 F5 0 6 0 +DIHEdral Bda Hd HP0 Fa 0 6 0 +DIHEdral Bda Hd HP0 H0 0 6 0 +DIHEdral Bda Hd HP0 H5 0 6 0 +DIHEdral Bda Hd HP0 Hd 0 6 0 +DIHEdral Bda Hd HP0 Ha 0 6 0 +DIHEdral Bda Hd HP0 Hda 0 6 0 +DIHEdral Bda Hd HP0 Bda 0 6 0 +DIHEdral Bda Hd HP0 B0 0 6 0 +DIHEdral Bda Hd HP0 Tda 0 6 0 +DIHEdral Bda Hd HP0 T0 0 6 0 +DIHEdral Bda Hd HP0 HP5 0 6 0 +DIHEdral Bda Hd HP0 HP0 0 6 0 +DIHEdral Bda Hd HP0 HPa 0 6 0 +DIHEdral Bda Hd HPa F4 0 6 0 +DIHEdral Bda Hd HPa F5 0 6 0 +DIHEdral Bda Hd HPa Fa 0 6 0 +DIHEdral Bda Hd HPa H0 0 6 0 +DIHEdral Bda Hd HPa H5 0 6 0 +DIHEdral Bda Hd HPa Hd 0 6 0 +DIHEdral Bda Hd HPa Ha 0 6 0 +DIHEdral Bda Hd HPa Hda 0 6 0 +DIHEdral Bda Hd HPa Bda 0 6 0 +DIHEdral Bda Hd HPa B0 0 6 0 +DIHEdral Bda Hd HPa Tda 0 6 0 +DIHEdral Bda Hd HPa T0 0 6 0 +DIHEdral Bda Hd HPa HP5 0 6 0 +DIHEdral Bda Hd HPa HP0 0 6 0 +DIHEdral Bda Hd HPa HPa 0 6 0 +DIHEdral Bda Ha F4 F4 0 6 0 +DIHEdral Bda Ha F4 F5 0 6 0 +DIHEdral Bda Ha F4 Fa 0 6 0 +DIHEdral Bda Ha F4 H0 0 6 0 +DIHEdral Bda Ha F4 H5 0 6 0 +DIHEdral Bda Ha F4 Hd 0 6 0 +DIHEdral Bda Ha F4 Ha 0 6 0 +DIHEdral Bda Ha F4 Hda 0 6 0 +DIHEdral Bda Ha F4 Bda 0 6 0 +DIHEdral Bda Ha F4 B0 0 6 0 +DIHEdral Bda Ha F4 Tda 0 6 0 +DIHEdral Bda Ha F4 T0 0 6 0 +DIHEdral Bda Ha F4 HP5 0 6 0 +DIHEdral Bda Ha F4 HP0 0 6 0 +DIHEdral Bda Ha F4 HPa 0 6 0 +DIHEdral Bda Ha F5 F4 0 6 0 +DIHEdral Bda Ha F5 F5 0 6 0 +DIHEdral Bda Ha F5 Fa 0 6 0 +DIHEdral Bda Ha F5 H0 0 6 0 +DIHEdral Bda Ha F5 H5 0 6 0 +DIHEdral Bda Ha F5 Hd 0 6 0 +DIHEdral Bda Ha F5 Ha 0 6 0 +DIHEdral Bda Ha F5 Hda 0 6 0 +DIHEdral Bda Ha F5 Bda 0 6 0 +DIHEdral Bda Ha F5 B0 0 6 0 +DIHEdral Bda Ha F5 Tda 0 6 0 +DIHEdral Bda Ha F5 T0 0 6 0 +DIHEdral Bda Ha F5 HP5 0 6 0 +DIHEdral Bda Ha F5 HP0 0 6 0 +DIHEdral Bda Ha F5 HPa 0 6 0 +DIHEdral Bda Ha Fa F4 0 6 0 +DIHEdral Bda Ha Fa F5 0 6 0 +DIHEdral Bda Ha Fa Fa 0 6 0 +DIHEdral Bda Ha Fa H0 0 6 0 +DIHEdral Bda Ha Fa H5 0 6 0 +DIHEdral Bda Ha Fa Hd 0 6 0 +DIHEdral Bda Ha Fa Ha 0 6 0 +DIHEdral Bda Ha Fa Hda 0 6 0 +DIHEdral Bda Ha Fa Bda 0 6 0 +DIHEdral Bda Ha Fa B0 0 6 0 +DIHEdral Bda Ha Fa Tda 0 6 0 +DIHEdral Bda Ha Fa T0 0 6 0 +DIHEdral Bda Ha Fa HP5 0 6 0 +DIHEdral Bda Ha Fa HP0 0 6 0 +DIHEdral Bda Ha Fa HPa 0 6 0 +DIHEdral Bda Ha H0 F4 0 6 0 +DIHEdral Bda Ha H0 F5 0 6 0 +DIHEdral Bda Ha H0 Fa 0 6 0 +DIHEdral Bda Ha H0 H0 0 6 0 +DIHEdral Bda Ha H0 H5 0 6 0 +DIHEdral Bda Ha H0 Hd 0 6 0 +DIHEdral Bda Ha H0 Ha 0 6 0 +DIHEdral Bda Ha H0 Hda 0 6 0 +DIHEdral Bda Ha H0 Bda 0 6 0 +DIHEdral Bda Ha H0 B0 0 6 0 +DIHEdral Bda Ha H0 Tda 0 6 0 +DIHEdral Bda Ha H0 T0 0 6 0 +DIHEdral Bda Ha H0 HP5 0 6 0 +DIHEdral Bda Ha H0 HP0 0 6 0 +DIHEdral Bda Ha H0 HPa 0 6 0 +DIHEdral Bda Ha H5 F4 0 6 0 +DIHEdral Bda Ha H5 F5 0 6 0 +DIHEdral Bda Ha H5 Fa 0 6 0 +DIHEdral Bda Ha H5 H0 0 6 0 +DIHEdral Bda Ha H5 H5 0 6 0 +DIHEdral Bda Ha H5 Hd 0 6 0 +DIHEdral Bda Ha H5 Ha 0 6 0 +DIHEdral Bda Ha H5 Hda 0 6 0 +DIHEdral Bda Ha H5 Bda 0 6 0 +DIHEdral Bda Ha H5 B0 0 6 0 +DIHEdral Bda Ha H5 Tda 0 6 0 +DIHEdral Bda Ha H5 T0 0 6 0 +DIHEdral Bda Ha H5 HP5 0 6 0 +DIHEdral Bda Ha H5 HP0 0 6 0 +DIHEdral Bda Ha H5 HPa 0 6 0 +DIHEdral Bda Ha Hd F4 0 6 0 +DIHEdral Bda Ha Hd F5 0 6 0 +DIHEdral Bda Ha Hd Fa 0 6 0 +DIHEdral Bda Ha Hd H0 0 6 0 +DIHEdral Bda Ha Hd H5 0 6 0 +DIHEdral Bda Ha Hd Hd 0 6 0 +DIHEdral Bda Ha Hd Ha 0 6 0 +DIHEdral Bda Ha Hd Hda 0 6 0 +DIHEdral Bda Ha Hd Bda 0 6 0 +DIHEdral Bda Ha Hd B0 0 6 0 +DIHEdral Bda Ha Hd Tda 0 6 0 +DIHEdral Bda Ha Hd T0 0 6 0 +DIHEdral Bda Ha Hd HP5 0 6 0 +DIHEdral Bda Ha Hd HP0 0 6 0 +DIHEdral Bda Ha Hd HPa 0 6 0 +DIHEdral Bda Ha Ha F4 0 6 0 +DIHEdral Bda Ha Ha F5 0 6 0 +DIHEdral Bda Ha Ha Fa 0 6 0 +DIHEdral Bda Ha Ha H0 0 6 0 +DIHEdral Bda Ha Ha H5 0 6 0 +DIHEdral Bda Ha Ha Hd 0 6 0 +DIHEdral Bda Ha Ha Ha 0 6 0 +DIHEdral Bda Ha Ha Hda 0 6 0 +DIHEdral Bda Ha Ha Bda 0 6 0 +DIHEdral Bda Ha Ha B0 0 6 0 +DIHEdral Bda Ha Ha Tda 0 6 0 +DIHEdral Bda Ha Ha T0 0 6 0 +DIHEdral Bda Ha Ha HP5 0 6 0 +DIHEdral Bda Ha Ha HP0 0 6 0 +DIHEdral Bda Ha Ha HPa 0 6 0 +DIHEdral Bda Ha Hda F4 0 6 0 +DIHEdral Bda Ha Hda F5 0 6 0 +DIHEdral Bda Ha Hda Fa 0 6 0 +DIHEdral Bda Ha Hda H0 0 6 0 +DIHEdral Bda Ha Hda H5 0 6 0 +DIHEdral Bda Ha Hda Hd 0 6 0 +DIHEdral Bda Ha Hda Ha 0 6 0 +DIHEdral Bda Ha Hda Hda 0 6 0 +DIHEdral Bda Ha Hda Bda 0 6 0 +DIHEdral Bda Ha Hda B0 0 6 0 +DIHEdral Bda Ha Hda Tda 0 6 0 +DIHEdral Bda Ha Hda T0 0 6 0 +DIHEdral Bda Ha Hda HP5 0 6 0 +DIHEdral Bda Ha Hda HP0 0 6 0 +DIHEdral Bda Ha Hda HPa 0 6 0 +DIHEdral Bda Ha Bda F4 0 6 0 +DIHEdral Bda Ha Bda F5 0 6 0 +DIHEdral Bda Ha Bda Fa 0 6 0 +DIHEdral Bda Ha Bda H0 0 6 0 +DIHEdral Bda Ha Bda H5 0 6 0 +DIHEdral Bda Ha Bda Hd 0 6 0 +DIHEdral Bda Ha Bda Ha 0 6 0 +DIHEdral Bda Ha Bda Hda 0 6 0 +DIHEdral Bda Ha Bda Bda 0 6 0 +DIHEdral Bda Ha Bda B0 0 6 0 +DIHEdral Bda Ha Bda Tda 0 6 0 +DIHEdral Bda Ha Bda T0 0 6 0 +DIHEdral Bda Ha Bda HP5 0 6 0 +DIHEdral Bda Ha Bda HP0 0 6 0 +DIHEdral Bda Ha Bda HPa 0 6 0 +DIHEdral Bda Ha B0 F4 0 6 0 +DIHEdral Bda Ha B0 F5 0 6 0 +DIHEdral Bda Ha B0 Fa 0 6 0 +DIHEdral Bda Ha B0 H0 0 6 0 +DIHEdral Bda Ha B0 H5 0 6 0 +DIHEdral Bda Ha B0 Hd 0 6 0 +DIHEdral Bda Ha B0 Ha 0 6 0 +DIHEdral Bda Ha B0 Hda 0 6 0 +DIHEdral Bda Ha B0 Bda 0 6 0 +DIHEdral Bda Ha B0 B0 0 6 0 +DIHEdral Bda Ha B0 Tda 0 6 0 +DIHEdral Bda Ha B0 T0 0 6 0 +DIHEdral Bda Ha B0 HP5 0 6 0 +DIHEdral Bda Ha B0 HP0 0 6 0 +DIHEdral Bda Ha B0 HPa 0 6 0 +DIHEdral Bda Ha Tda F4 0 6 0 +DIHEdral Bda Ha Tda F5 0 6 0 +DIHEdral Bda Ha Tda Fa 0 6 0 +DIHEdral Bda Ha Tda H0 0 6 0 +DIHEdral Bda Ha Tda H5 0 6 0 +DIHEdral Bda Ha Tda Hd 0 6 0 +DIHEdral Bda Ha Tda Ha 0 6 0 +DIHEdral Bda Ha Tda Hda 0 6 0 +DIHEdral Bda Ha Tda Bda 0 6 0 +DIHEdral Bda Ha Tda B0 0 6 0 +DIHEdral Bda Ha Tda Tda 0 6 0 +DIHEdral Bda Ha Tda T0 0 6 0 +DIHEdral Bda Ha Tda HP5 0 6 0 +DIHEdral Bda Ha Tda HP0 0 6 0 +DIHEdral Bda Ha Tda HPa 0 6 0 +DIHEdral Bda Ha T0 F4 0 6 0 +DIHEdral Bda Ha T0 F5 0 6 0 +DIHEdral Bda Ha T0 Fa 0 6 0 +DIHEdral Bda Ha T0 H0 0 6 0 +DIHEdral Bda Ha T0 H5 0 6 0 +DIHEdral Bda Ha T0 Hd 0 6 0 +DIHEdral Bda Ha T0 Ha 0 6 0 +DIHEdral Bda Ha T0 Hda 0 6 0 +DIHEdral Bda Ha T0 Bda 0 6 0 +DIHEdral Bda Ha T0 B0 0 6 0 +DIHEdral Bda 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Fa HP5 0 6 0 +DIHEdral HPa HP5 Fa HP0 0 6 0 +DIHEdral HPa HP5 Fa HPa 0 6 0 +DIHEdral HPa HP5 H0 F4 0 6 0 +DIHEdral HPa HP5 H0 F5 0 6 0 +DIHEdral HPa HP5 H0 Fa 0 6 0 +DIHEdral HPa HP5 H0 Bda 0 6 0 +DIHEdral HPa HP5 H0 B0 0 6 0 +DIHEdral HPa HP5 H0 Tda 0 6 0 +DIHEdral HPa HP5 H0 T0 0 6 0 +DIHEdral HPa HP5 H5 F4 0 6 0 +DIHEdral HPa HP5 H5 F5 0 6 0 +DIHEdral HPa HP5 H5 Fa 0 6 0 +DIHEdral HPa HP5 H5 Bda 0 6 0 +DIHEdral HPa HP5 H5 B0 0 6 0 +DIHEdral HPa HP5 H5 Tda 0 6 0 +DIHEdral HPa HP5 H5 T0 0 6 0 +DIHEdral HPa HP5 Hd F4 0 6 0 +DIHEdral HPa HP5 Hd F5 0 6 0 +DIHEdral HPa HP5 Hd Fa 0 6 0 +DIHEdral HPa HP5 Hd Bda 0 6 0 +DIHEdral HPa HP5 Hd B0 0 6 0 +DIHEdral HPa HP5 Hd Tda 0 6 0 +DIHEdral HPa HP5 Hd T0 0 6 0 +DIHEdral HPa HP5 Ha F4 0 6 0 +DIHEdral HPa HP5 Ha F5 0 6 0 +DIHEdral HPa HP5 Ha Fa 0 6 0 +DIHEdral HPa HP5 Ha Bda 0 6 0 +DIHEdral HPa HP5 Ha B0 0 6 0 +DIHEdral HPa HP5 Ha Tda 0 6 0 +DIHEdral HPa HP5 Ha T0 0 6 0 +DIHEdral HPa HP5 Hda F4 0 6 0 +DIHEdral HPa HP5 Hda F5 0 6 0 +DIHEdral HPa HP5 Hda Fa 0 6 0 +DIHEdral HPa HP5 Hda Bda 0 6 0 +DIHEdral HPa HP5 Hda B0 0 6 0 +DIHEdral HPa HP5 Hda Tda 0 6 0 +DIHEdral HPa HP5 Hda T0 0 6 0 +DIHEdral HPa HP5 Bda F4 0 6 0 +DIHEdral HPa HP5 Bda F5 0 6 0 +DIHEdral HPa HP5 Bda Fa 0 6 0 +DIHEdral HPa HP5 Bda H0 0 6 0 +DIHEdral HPa HP5 Bda H5 0 6 0 +DIHEdral HPa HP5 Bda Hd 0 6 0 +DIHEdral HPa HP5 Bda Ha 0 6 0 +DIHEdral HPa HP5 Bda Hda 0 6 0 +DIHEdral HPa HP5 Bda Bda 0 6 0 +DIHEdral HPa HP5 Bda B0 0 6 0 +DIHEdral HPa HP5 Bda Tda 0 6 0 +DIHEdral HPa HP5 Bda T0 0 6 0 +DIHEdral HPa HP5 Bda HP5 0 6 0 +DIHEdral HPa HP5 Bda HP0 0 6 0 +DIHEdral HPa HP5 Bda HPa 0 6 0 +DIHEdral HPa HP5 B0 F4 0 6 0 +DIHEdral HPa HP5 B0 F5 0 6 0 +DIHEdral HPa HP5 B0 Fa 0 6 0 +DIHEdral HPa HP5 B0 H0 0 6 0 +DIHEdral HPa HP5 B0 H5 0 6 0 +DIHEdral HPa HP5 B0 Hd 0 6 0 +DIHEdral HPa HP5 B0 Ha 0 6 0 +DIHEdral HPa HP5 B0 Hda 0 6 0 +DIHEdral HPa HP5 B0 Bda 0 6 0 +DIHEdral HPa HP5 B0 B0 0 6 0 +DIHEdral HPa HP5 B0 Tda 0 6 0 +DIHEdral HPa HP5 B0 T0 0 6 0 +DIHEdral HPa HP5 B0 HP5 0 6 0 +DIHEdral HPa HP5 B0 HP0 0 6 0 +DIHEdral HPa HP5 B0 HPa 0 6 0 +DIHEdral HPa HP5 Tda F4 0 6 0 +DIHEdral HPa HP5 Tda F5 0 6 0 +DIHEdral HPa HP5 Tda Fa 0 6 0 +DIHEdral HPa HP5 Tda H0 0 6 0 +DIHEdral HPa HP5 Tda H5 0 6 0 +DIHEdral HPa HP5 Tda Hd 0 6 0 +DIHEdral HPa HP5 Tda Ha 0 6 0 +DIHEdral HPa HP5 Tda Hda 0 6 0 +DIHEdral HPa HP5 Tda Bda 0 6 0 +DIHEdral HPa HP5 Tda B0 0 6 0 +DIHEdral HPa HP5 Tda Tda 0 6 0 +DIHEdral HPa HP5 Tda T0 0 6 0 +DIHEdral HPa HP5 Tda HP5 0 6 0 +DIHEdral HPa HP5 Tda HP0 0 6 0 +DIHEdral HPa HP5 Tda HPa 0 6 0 +DIHEdral HPa HP5 T0 F4 0 6 0 +DIHEdral HPa HP5 T0 F5 0 6 0 +DIHEdral HPa HP5 T0 Fa 0 6 0 +DIHEdral HPa HP5 T0 H0 0 6 0 +DIHEdral HPa HP5 T0 H5 0 6 0 +DIHEdral HPa HP5 T0 Hd 0 6 0 +DIHEdral HPa HP5 T0 Ha 0 6 0 +DIHEdral HPa HP5 T0 Hda 0 6 0 +DIHEdral HPa HP5 T0 Bda 0 6 0 +DIHEdral HPa HP5 T0 B0 0 6 0 +DIHEdral HPa HP5 T0 Tda 0 6 0 +DIHEdral HPa HP5 T0 T0 0 6 0 +DIHEdral HPa HP5 T0 HP5 0 6 0 +DIHEdral HPa HP5 T0 HP0 0 6 0 +DIHEdral HPa HP5 T0 HPa 0 6 0 +DIHEdral HPa HP5 HP5 F4 0 6 0 +DIHEdral HPa HP5 HP5 F5 0 6 0 +DIHEdral HPa HP5 HP5 Fa 0 6 0 +DIHEdral HPa HP5 HP5 Bda 0 6 0 +DIHEdral HPa HP5 HP5 B0 0 6 0 +DIHEdral HPa HP5 HP5 Tda 0 6 0 +DIHEdral HPa HP5 HP5 T0 0 6 0 +DIHEdral HPa HP5 HP0 F4 0 6 0 +DIHEdral HPa HP5 HP0 F5 0 6 0 +DIHEdral HPa HP5 HP0 Fa 0 6 0 +DIHEdral HPa HP5 HP0 Bda 0 6 0 +DIHEdral HPa HP5 HP0 B0 0 6 0 +DIHEdral HPa HP5 HP0 Tda 0 6 0 +DIHEdral HPa HP5 HP0 T0 0 6 0 +DIHEdral HPa HP5 HPa F4 0 6 0 +DIHEdral HPa HP5 HPa F5 0 6 0 +DIHEdral HPa HP5 HPa Fa 0 6 0 +DIHEdral HPa HP5 HPa Bda 0 6 0 +DIHEdral HPa HP5 HPa B0 0 6 0 +DIHEdral HPa HP5 HPa Tda 0 6 0 +DIHEdral HPa HP5 HPa T0 0 6 0 +DIHEdral HPa HP0 F4 F4 0 6 0 +DIHEdral HPa HP0 F4 F5 0 6 0 +DIHEdral HPa HP0 F4 Fa 0 6 0 +DIHEdral HPa HP0 F4 H0 0 6 0 +DIHEdral HPa HP0 F4 H5 0 6 0 +DIHEdral HPa HP0 F4 Hd 0 6 0 +DIHEdral HPa HP0 F4 Ha 0 6 0 +DIHEdral HPa HP0 F4 Hda 0 6 0 +DIHEdral HPa HP0 F4 Bda 0 6 0 +DIHEdral HPa HP0 F4 B0 0 6 0 +DIHEdral HPa HP0 F4 Tda 0 6 0 +DIHEdral HPa HP0 F4 T0 0 6 0 +DIHEdral HPa HP0 F4 HP5 0 6 0 +DIHEdral HPa HP0 F4 HP0 0 6 0 +DIHEdral HPa HP0 F4 HPa 0 6 0 +DIHEdral HPa HP0 F5 F4 0 6 0 +DIHEdral HPa HP0 F5 F5 0 6 0 +DIHEdral HPa HP0 F5 Fa 0 6 0 +DIHEdral HPa HP0 F5 H0 0 6 0 +DIHEdral HPa HP0 F5 H5 0 6 0 +DIHEdral HPa HP0 F5 Hd 0 6 0 +DIHEdral HPa HP0 F5 Ha 0 6 0 +DIHEdral HPa HP0 F5 Hda 0 6 0 +DIHEdral HPa HP0 F5 Bda 0 6 0 +DIHEdral HPa HP0 F5 B0 0 6 0 +DIHEdral HPa HP0 F5 Tda 0 6 0 +DIHEdral HPa HP0 F5 T0 0 6 0 +DIHEdral HPa HP0 F5 HP5 0 6 0 +DIHEdral HPa HP0 F5 HP0 0 6 0 +DIHEdral HPa HP0 F5 HPa 0 6 0 +DIHEdral HPa HP0 Fa F4 0 6 0 +DIHEdral HPa HP0 Fa F5 0 6 0 +DIHEdral HPa HP0 Fa Fa 0 6 0 +DIHEdral HPa HP0 Fa H0 0 6 0 +DIHEdral HPa HP0 Fa H5 0 6 0 +DIHEdral HPa HP0 Fa Hd 0 6 0 +DIHEdral HPa HP0 Fa Ha 0 6 0 +DIHEdral HPa HP0 Fa Hda 0 6 0 +DIHEdral HPa HP0 Fa Bda 0 6 0 +DIHEdral HPa HP0 Fa B0 0 6 0 +DIHEdral HPa HP0 Fa Tda 0 6 0 +DIHEdral HPa HP0 Fa T0 0 6 0 +DIHEdral HPa HP0 Fa HP5 0 6 0 +DIHEdral HPa HP0 Fa HP0 0 6 0 +DIHEdral HPa HP0 Fa HPa 0 6 0 +DIHEdral HPa HP0 H0 F4 0 6 0 +DIHEdral HPa HP0 H0 F5 0 6 0 +DIHEdral HPa HP0 H0 Fa 0 6 0 +DIHEdral HPa HP0 H0 Bda 0 6 0 +DIHEdral HPa HP0 H0 B0 0 6 0 +DIHEdral HPa HP0 H0 Tda 0 6 0 +DIHEdral HPa HP0 H0 T0 0 6 0 +DIHEdral HPa HP0 H5 F4 0 6 0 +DIHEdral HPa HP0 H5 F5 0 6 0 +DIHEdral HPa HP0 H5 Fa 0 6 0 +DIHEdral HPa HP0 H5 Bda 0 6 0 +DIHEdral HPa HP0 H5 B0 0 6 0 +DIHEdral HPa HP0 H5 Tda 0 6 0 +DIHEdral HPa HP0 H5 T0 0 6 0 +DIHEdral HPa HP0 Hd F4 0 6 0 +DIHEdral HPa HP0 Hd F5 0 6 0 +DIHEdral HPa HP0 Hd Fa 0 6 0 +DIHEdral HPa HP0 Hd Bda 0 6 0 +DIHEdral HPa HP0 Hd B0 0 6 0 +DIHEdral HPa HP0 Hd Tda 0 6 0 +DIHEdral HPa HP0 Hd T0 0 6 0 +DIHEdral HPa HP0 Ha F4 0 6 0 +DIHEdral HPa HP0 Ha F5 0 6 0 +DIHEdral HPa HP0 Ha Fa 0 6 0 +DIHEdral HPa HP0 Ha Bda 0 6 0 +DIHEdral HPa HP0 Ha B0 0 6 0 +DIHEdral HPa HP0 Ha Tda 0 6 0 +DIHEdral HPa HP0 Ha T0 0 6 0 +DIHEdral HPa HP0 Hda F4 0 6 0 +DIHEdral HPa HP0 Hda F5 0 6 0 +DIHEdral HPa HP0 Hda Fa 0 6 0 +DIHEdral HPa HP0 Hda Bda 0 6 0 +DIHEdral HPa HP0 Hda B0 0 6 0 +DIHEdral HPa HP0 Hda Tda 0 6 0 +DIHEdral HPa HP0 Hda T0 0 6 0 +DIHEdral HPa HP0 Bda F4 0 6 0 +DIHEdral HPa HP0 Bda F5 0 6 0 +DIHEdral HPa HP0 Bda Fa 0 6 0 +DIHEdral HPa HP0 Bda H0 0 6 0 +DIHEdral HPa HP0 Bda H5 0 6 0 +DIHEdral HPa HP0 Bda Hd 0 6 0 +DIHEdral HPa HP0 Bda Ha 0 6 0 +DIHEdral HPa HP0 Bda Hda 0 6 0 +DIHEdral HPa HP0 Bda Bda 0 6 0 +DIHEdral HPa HP0 Bda B0 0 6 0 +DIHEdral HPa HP0 Bda Tda 0 6 0 +DIHEdral HPa HP0 Bda T0 0 6 0 +DIHEdral HPa HP0 Bda HP5 0 6 0 +DIHEdral HPa HP0 Bda HP0 0 6 0 +DIHEdral HPa HP0 Bda HPa 0 6 0 +DIHEdral HPa HP0 B0 F4 0 6 0 +DIHEdral HPa HP0 B0 F5 0 6 0 +DIHEdral HPa HP0 B0 Fa 0 6 0 +DIHEdral HPa HP0 B0 H0 0 6 0 +DIHEdral HPa HP0 B0 H5 0 6 0 +DIHEdral HPa HP0 B0 Hd 0 6 0 +DIHEdral HPa HP0 B0 Ha 0 6 0 +DIHEdral HPa HP0 B0 Hda 0 6 0 +DIHEdral HPa HP0 B0 Bda 0 6 0 +DIHEdral HPa HP0 B0 B0 0 6 0 +DIHEdral HPa HP0 B0 Tda 0 6 0 +DIHEdral HPa HP0 B0 T0 0 6 0 +DIHEdral HPa HP0 B0 HP5 0 6 0 +DIHEdral HPa HP0 B0 HP0 0 6 0 +DIHEdral HPa HP0 B0 HPa 0 6 0 +DIHEdral HPa HP0 Tda F4 0 6 0 +DIHEdral HPa HP0 Tda F5 0 6 0 +DIHEdral HPa HP0 Tda Fa 0 6 0 +DIHEdral HPa HP0 Tda H0 0 6 0 +DIHEdral HPa HP0 Tda H5 0 6 0 +DIHEdral HPa HP0 Tda Hd 0 6 0 +DIHEdral HPa HP0 Tda Ha 0 6 0 +DIHEdral HPa HP0 Tda Hda 0 6 0 +DIHEdral HPa HP0 Tda Bda 0 6 0 +DIHEdral HPa HP0 Tda B0 0 6 0 +DIHEdral HPa HP0 Tda Tda 0 6 0 +DIHEdral HPa HP0 Tda T0 0 6 0 +DIHEdral HPa HP0 Tda HP5 0 6 0 +DIHEdral HPa HP0 Tda HP0 0 6 0 +DIHEdral HPa HP0 Tda HPa 0 6 0 +DIHEdral HPa HP0 T0 F4 0 6 0 +DIHEdral HPa HP0 T0 F5 0 6 0 +DIHEdral HPa HP0 T0 Fa 0 6 0 +DIHEdral HPa HP0 T0 H0 0 6 0 +DIHEdral HPa HP0 T0 H5 0 6 0 +DIHEdral HPa HP0 T0 Hd 0 6 0 +DIHEdral HPa HP0 T0 Ha 0 6 0 +DIHEdral HPa HP0 T0 Hda 0 6 0 +DIHEdral HPa HP0 T0 Bda 0 6 0 +DIHEdral HPa HP0 T0 B0 0 6 0 +DIHEdral HPa HP0 T0 Tda 0 6 0 +DIHEdral HPa HP0 T0 T0 0 6 0 +DIHEdral HPa HP0 T0 HP5 0 6 0 +DIHEdral HPa HP0 T0 HP0 0 6 0 +DIHEdral HPa HP0 T0 HPa 0 6 0 +DIHEdral HPa HP0 HP5 F4 0 6 0 +DIHEdral HPa HP0 HP5 F5 0 6 0 +DIHEdral HPa HP0 HP5 Fa 0 6 0 +DIHEdral HPa HP0 HP5 Bda 0 6 0 +DIHEdral HPa HP0 HP5 B0 0 6 0 +DIHEdral HPa HP0 HP5 Tda 0 6 0 +DIHEdral HPa HP0 HP5 T0 0 6 0 +DIHEdral HPa HP0 HP0 F4 0 6 0 +DIHEdral HPa HP0 HP0 F5 0 6 0 +DIHEdral HPa HP0 HP0 Fa 0 6 0 +DIHEdral HPa HP0 HP0 Bda 0 6 0 +DIHEdral HPa HP0 HP0 B0 0 6 0 +DIHEdral HPa HP0 HP0 Tda 0 6 0 +DIHEdral HPa HP0 HP0 T0 0 6 0 +DIHEdral HPa HP0 HPa F4 0 6 0 +DIHEdral HPa HP0 HPa F5 0 6 0 +DIHEdral HPa HP0 HPa Fa 0 6 0 +DIHEdral HPa HP0 HPa Bda 0 6 0 +DIHEdral HPa HP0 HPa B0 0 6 0 +DIHEdral HPa HP0 HPa Tda 0 6 0 +DIHEdral HPa HP0 HPa T0 0 6 0 +DIHEdral HPa HPa F4 F4 0 6 0 +DIHEdral HPa HPa F4 F5 0 6 0 +DIHEdral HPa HPa F4 Fa 0 6 0 +DIHEdral HPa HPa F4 H0 0 6 0 +DIHEdral HPa HPa F4 H5 0 6 0 +DIHEdral HPa HPa F4 Hd 0 6 0 +DIHEdral HPa HPa F4 Ha 0 6 0 +DIHEdral HPa HPa F4 Hda 0 6 0 +DIHEdral HPa HPa F4 Bda 0 6 0 +DIHEdral HPa HPa F4 B0 0 6 0 +DIHEdral HPa HPa F4 Tda 0 6 0 +DIHEdral HPa HPa F4 T0 0 6 0 +DIHEdral HPa HPa F4 HP5 0 6 0 +DIHEdral HPa HPa F4 HP0 0 6 0 +DIHEdral HPa HPa F4 HPa 0 6 0 +DIHEdral HPa HPa F5 F4 0 6 0 +DIHEdral HPa HPa F5 F5 0 6 0 +DIHEdral HPa HPa F5 Fa 0 6 0 +DIHEdral HPa HPa F5 H0 0 6 0 +DIHEdral HPa HPa F5 H5 0 6 0 +DIHEdral HPa HPa F5 Hd 0 6 0 +DIHEdral HPa HPa F5 Ha 0 6 0 +DIHEdral HPa HPa F5 Hda 0 6 0 +DIHEdral HPa HPa F5 Bda 0 6 0 +DIHEdral HPa HPa F5 B0 0 6 0 +DIHEdral HPa HPa F5 Tda 0 6 0 +DIHEdral HPa HPa F5 T0 0 6 0 +DIHEdral HPa HPa F5 HP5 0 6 0 +DIHEdral HPa HPa F5 HP0 0 6 0 +DIHEdral HPa HPa F5 HPa 0 6 0 +DIHEdral HPa HPa Fa F4 0 6 0 +DIHEdral HPa HPa Fa F5 0 6 0 +DIHEdral HPa HPa Fa Fa 0 6 0 +DIHEdral HPa HPa Fa H0 0 6 0 +DIHEdral HPa HPa Fa H5 0 6 0 +DIHEdral HPa HPa Fa Hd 0 6 0 +DIHEdral HPa HPa Fa Ha 0 6 0 +DIHEdral HPa HPa Fa Hda 0 6 0 +DIHEdral HPa HPa Fa Bda 0 6 0 +DIHEdral HPa HPa Fa B0 0 6 0 +DIHEdral HPa HPa Fa Tda 0 6 0 +DIHEdral HPa HPa Fa T0 0 6 0 +DIHEdral HPa HPa Fa HP5 0 6 0 +DIHEdral HPa HPa Fa HP0 0 6 0 +DIHEdral HPa HPa Fa HPa 0 6 0 +DIHEdral HPa HPa H0 F4 0 6 0 +DIHEdral HPa HPa H0 F5 0 6 0 +DIHEdral HPa HPa H0 Fa 0 6 0 +DIHEdral HPa HPa H0 Bda 0 6 0 +DIHEdral HPa HPa H0 B0 0 6 0 +DIHEdral HPa HPa H0 Tda 0 6 0 +DIHEdral HPa HPa H0 T0 0 6 0 +DIHEdral HPa HPa H5 F4 0 6 0 +DIHEdral HPa HPa H5 F5 0 6 0 +DIHEdral HPa HPa H5 Fa 0 6 0 +DIHEdral HPa HPa H5 Bda 0 6 0 +DIHEdral HPa HPa H5 B0 0 6 0 +DIHEdral HPa HPa H5 Tda 0 6 0 +DIHEdral HPa HPa H5 T0 0 6 0 +DIHEdral HPa HPa Hd F4 0 6 0 +DIHEdral HPa HPa Hd F5 0 6 0 +DIHEdral HPa HPa Hd Fa 0 6 0 +DIHEdral HPa HPa Hd Bda 0 6 0 +DIHEdral HPa HPa Hd B0 0 6 0 +DIHEdral HPa HPa Hd Tda 0 6 0 +DIHEdral HPa HPa Hd T0 0 6 0 +DIHEdral HPa HPa Ha F4 0 6 0 +DIHEdral HPa HPa Ha F5 0 6 0 +DIHEdral HPa HPa Ha Fa 0 6 0 +DIHEdral HPa HPa Ha Bda 0 6 0 +DIHEdral HPa HPa Ha B0 0 6 0 +DIHEdral HPa HPa Ha Tda 0 6 0 +DIHEdral HPa HPa Ha T0 0 6 0 +DIHEdral HPa HPa Hda F4 0 6 0 +DIHEdral HPa HPa Hda F5 0 6 0 +DIHEdral HPa HPa Hda Fa 0 6 0 +DIHEdral HPa HPa Hda Bda 0 6 0 +DIHEdral HPa HPa Hda B0 0 6 0 +DIHEdral HPa HPa Hda Tda 0 6 0 +DIHEdral HPa HPa Hda T0 0 6 0 +DIHEdral HPa HPa Bda F4 0 6 0 +DIHEdral HPa HPa Bda F5 0 6 0 +DIHEdral HPa HPa Bda Fa 0 6 0 +DIHEdral HPa HPa Bda H0 0 6 0 +DIHEdral HPa HPa Bda H5 0 6 0 +DIHEdral HPa HPa Bda Hd 0 6 0 +DIHEdral HPa HPa Bda Ha 0 6 0 +DIHEdral HPa HPa Bda Hda 0 6 0 +DIHEdral HPa HPa Bda Bda 0 6 0 +DIHEdral HPa HPa Bda B0 0 6 0 +DIHEdral HPa HPa Bda Tda 0 6 0 +DIHEdral HPa HPa Bda T0 0 6 0 +DIHEdral HPa HPa Bda HP5 0 6 0 +DIHEdral HPa HPa Bda HP0 0 6 0 +DIHEdral HPa HPa Bda HPa 0 6 0 +DIHEdral HPa HPa B0 F4 0 6 0 +DIHEdral HPa HPa B0 F5 0 6 0 +DIHEdral HPa HPa B0 Fa 0 6 0 +DIHEdral HPa HPa B0 H0 0 6 0 +DIHEdral HPa HPa B0 H5 0 6 0 +DIHEdral HPa HPa B0 Hd 0 6 0 +DIHEdral HPa HPa B0 Ha 0 6 0 +DIHEdral HPa HPa B0 Hda 0 6 0 +DIHEdral HPa HPa B0 Bda 0 6 0 +DIHEdral HPa HPa B0 B0 0 6 0 +DIHEdral HPa HPa B0 Tda 0 6 0 +DIHEdral HPa HPa B0 T0 0 6 0 +DIHEdral HPa HPa B0 HP5 0 6 0 +DIHEdral HPa HPa B0 HP0 0 6 0 +DIHEdral HPa HPa B0 HPa 0 6 0 +DIHEdral HPa HPa Tda F4 0 6 0 +DIHEdral HPa HPa Tda F5 0 6 0 +DIHEdral HPa HPa Tda Fa 0 6 0 +DIHEdral HPa HPa Tda H0 0 6 0 +DIHEdral HPa HPa Tda H5 0 6 0 +DIHEdral HPa HPa Tda Hd 0 6 0 +DIHEdral HPa HPa Tda Ha 0 6 0 +DIHEdral HPa HPa Tda Hda 0 6 0 +DIHEdral HPa HPa Tda Bda 0 6 0 +DIHEdral HPa HPa Tda B0 0 6 0 +DIHEdral HPa HPa Tda Tda 0 6 0 +DIHEdral HPa HPa Tda T0 0 6 0 +DIHEdral HPa HPa Tda HP5 0 6 0 +DIHEdral HPa HPa Tda HP0 0 6 0 +DIHEdral HPa HPa Tda HPa 0 6 0 +DIHEdral HPa HPa T0 F4 0 6 0 +DIHEdral HPa HPa T0 F5 0 6 0 +DIHEdral HPa HPa T0 Fa 0 6 0 +DIHEdral HPa HPa T0 H0 0 6 0 +DIHEdral HPa HPa T0 H5 0 6 0 +DIHEdral HPa HPa T0 Hd 0 6 0 +DIHEdral HPa HPa T0 Ha 0 6 0 +DIHEdral HPa HPa T0 Hda 0 6 0 +DIHEdral HPa HPa T0 Bda 0 6 0 +DIHEdral HPa HPa T0 B0 0 6 0 +DIHEdral HPa HPa T0 Tda 0 6 0 +DIHEdral HPa HPa T0 T0 0 6 0 +DIHEdral HPa HPa T0 HP5 0 6 0 +DIHEdral HPa HPa T0 HP0 0 6 0 +DIHEdral HPa HPa T0 HPa 0 6 0 +DIHEdral HPa HPa HP5 F4 0 6 0 +DIHEdral HPa HPa HP5 F5 0 6 0 +DIHEdral HPa HPa HP5 Fa 0 6 0 +DIHEdral HPa HPa HP5 Bda 0 6 0 +DIHEdral HPa HPa HP5 B0 0 6 0 +DIHEdral HPa HPa HP5 Tda 0 6 0 +DIHEdral HPa HPa HP5 T0 0 6 0 +DIHEdral HPa HPa HP0 F4 0 6 0 +DIHEdral HPa HPa HP0 F5 0 6 0 +DIHEdral HPa HPa HP0 Fa 0 6 0 +DIHEdral HPa HPa HP0 Bda 0 6 0 +DIHEdral HPa HPa HP0 B0 0 6 0 +DIHEdral HPa HPa HP0 Tda 0 6 0 +DIHEdral HPa HPa HP0 T0 0 6 0 +DIHEdral HPa HPa HPa F4 0 6 0 +DIHEdral HPa HPa HPa F5 0 6 0 +DIHEdral HPa HPa HPa Fa 0 6 0 +DIHEdral HPa HPa HPa Bda 0 6 0 +DIHEdral HPa HPa HPa B0 0 6 0 +DIHEdral HPa HPa HPa Tda 0 6 0 +DIHEdral HPa HPa HPa T0 0 6 0 + + + + + +{* non-bonded parameters *} +! Adapted MARTINI Info +! +! levels of LJ interaction: +! kJ to kCal: mult by (1/4.178) +! +! (Kj/mol) (a) +! O - supra attractive: (eps=1.337), s=4.7) +! I - attractive: (eps=1.194), s=4.7) +! II - almost attractive: (eps=1.075), s=4.7) +! III - semi attractive: (eps=0.955), s=4.7) +! IV - intermediate: (eps=0.836), s=4.7) +! V - almost intermediate: (eps=0.740), s=4.7) +! VI - semi repulsive: (eps=0.645), s=4.7) +! VII - almost repulsive: (eps=0.549), s=4.7) +! VIII - repulsive: (eps=0.478), s=4.7) +! IX - super repulsive: (eps=0.478), s=6.2) +! +! RINGS: for ring-ring interactions eps is reduced to 75%, sigma=4.3 +! +! eps sigma eps(1:4) sigma(1:4) +! (kcal/mol) (A) (kcal/mol) (A) +! ---------------------------------------------- +! Self-terms BACKBONE (15) +NONBONded Hda 1.075 4.7 1.075 4.7 ! almost attractive +NONBONded H0 0.836 4.7 0.836 4.7 ! intermediate +NONBONded H5 0.836 4.7 0.836 4.7 ! intermediate +NONBONded HP5 0.836 4.7 0.836 4.7 ! intermediate +NONBONded Hd 0.955 4.7 0.955 4.7 ! semi attractive +NONBONded Ha 0.955 4.7 0.955 4.7 ! semi attractive +NONBONded HPa 0.955 4.7 0.955 4.7 ! semi attractive +NONBONded HP0 0.836 4.7 0.836 4.7 ! intermediate +NONBONded Bda 1.075 4.7 1.075 4.7 ! almost attractive +NONBONded B0 0.836 4.7 0.836 4.7 ! intermediate +NONBONded Tda 1.075 4.7 1.075 4.7 ! almost attractive +NONBONded T0 0.836 4.7 0.836 4.7 ! intermediate +NONBonded F5 1.337 4.7 1.337 4.7 ! supra attractive +NONBONded F4 1.194 4.7 1.194 4.7 ! attractive +NONBONded Fa 0.955 4.7 0.955 4.7 ! semi attractive + +! Self-terms SIDECHAIN (45) +NONBonded P5 1.337 4.7 1.337 4.7 ! supra attractive +NONBonded AP5 1.337 4.7 1.337 4.7 ! supra attractive +NONBONded P4 1.194 4.7 1.194 4.7 ! attractive +NONBONded GP4 1.194 4.7 1.194 4.7 ! attractive +NONBONded P3 1.194 4.7 1.194 4.7 ! attractive +NONBONded P2 1.075 4.7 1.075 4.7 ! almost attractive +NONBONded P1 1.075 4.7 1.075 4.7 ! almost attractive +NONBONded TP1 1.075 4.7 1.075 4.7 ! almost attractive +NONBONded N0 0.836 4.7 0.836 4.7 ! intermediate +NONBONded C5 0.836 4.7 0.836 4.7 ! intermediate +NONBONded MC5 0.836 4.7 0.836 4.7 ! intermediate +NONBONded C4 0.836 4.7 0.836 4.7 ! intermediate +NONBONded C3 0.836 4.7 0.836 4.7 ! intermediate +NONBONded C2 0.836 4.7 0.836 4.7 ! intermediate +NONBONded C1 0.836 4.7 0.836 4.7 ! intermediate +NONBONded Qda 1.337 4.7 1.337 4.7 ! supra attractive +NONBONded Qd 1.194 4.7 1.194 4.7 ! attractive +NONBONded Qa 1.194 4.7 1.194 4.7 ! attractive +NONBONded GQa 1.194 4.7 1.194 4.7 ! attractive +NONBONded Q0 0.836 4.7 0.836 4.7 ! intermediate +NONBONded SP5 1.003 4.3 1.003 4.3 ! supra attractive (ring) +NONBONded SP4 0.895 4.3 0.895 4.3 ! attractive (ring) +NONBONded SP3 0.895 4.3 0.895 4.3 ! attractive (ring) +NONBONded SP2 0.806 4.3 0.806 4.3 ! almost attractive (ring) +NONBONded SP1 0.806 4.3 0.806 4.3 ! almost attractive (ring) +NONBONded SNda 0.806 4.3 0.806 4.3 ! almost attractive (ring) +NONBONded SNd 0.716 4.3 0.716 4.3 ! semi attractive (ring) +NONBONded SNa 0.716 4.3 0.716 4.3 ! semi attractive (ring) +NONBONded SN0 0.627 4.3 0.627 4.3 ! intermediate (ring) +NONBONded SC5 0.627 4.3 0.627 4.3 ! intermediate (ring) +NONBONded SC4 0.627 4.3 0.627 4.3 ! intermediate (ring) +NONBONded PC4 0.627 4.3 0.627 4.3 ! intermediate (ring) +NONBONded HC4 0.627 4.3 0.627 4.3 ! intermediate (ring) +NONBONded TC4 0.627 4.3 0.627 4.3 ! intermediate (ring) +NONBONded SC3 0.627 4.3 0.627 4.3 ! intermediate (ring) +NONBONded SC2 0.627 4.3 0.627 4.3 ! intermediate (ring) +NONBONded SC1 0.627 4.3 0.627 4.3 ! intermediate (ring) +NONBONded SQda 1.003 4.3 1.003 4.3 ! supra attractive (ring) +NONBONded SQd 0.895 4.3 0.895 4.3 ! attractive (ring) +NONBONded SQa 0.895 4.3 0.895 4.3 ! attractive (ring) +NONBONded SQ0 0.627 4.3 0.627 4.3 ! intermediate (ring) +NONBONded AC2 0.836 4.7 0.836 4.7 ! intermediate +NONBONded AC1 0.836 4.7 0.836 4.7 ! intermediate +NONBONded LC1 0.836 4.7 0.836 4.7 ! intermediate +NONBONded BP4 1.194 4.7 1.194 4.7 ! attractive + + +! cross-terms: important at least for ring particles +! Not sigma and eps anymore, but A & B +! A = 4 * sigma^12 * eps +! B = 4 * sigma^6 * eps +! -------------------------------------------------------------------- + +NBFIx P5 SP5 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 P4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 GP4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 F4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 BP4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 SP4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 P3 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 SP3 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 P2 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 SP2 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 P1 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 TP1 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 SP1 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 Bda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P5 Tda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P5 SNda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P5 Hd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P5 SNd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P5 Fa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P5 HPa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P5 Ha 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P5 SNa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P5 N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P5 HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P5 B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P5 T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P5 H0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P5 SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P5 C5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P5 MC5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P5 H5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P5 SC5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P5 C4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P5 SC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P5 TC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P5 PC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P5 HC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P5 C3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P5 SC3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P5 C2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx P5 AC2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx P5 SC2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx P5 C1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx P5 AC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx P5 LC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx P5 SC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx P5 Qda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 SQda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 Qd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 SQd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 Qa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 GQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 SQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P5 Q0 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P5 SQ0 554930523.328 51481.532 554930523.328 51481.532 ! attractive +! +NBFIx F5 SP5 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 P4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 GP4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 F4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 BP4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 SP4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 P3 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 SP3 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 P2 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 SP2 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 P1 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 TP1 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 SP1 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 Bda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx F5 Tda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx F5 SNda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx F5 Hd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx F5 SNd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx F5 Fa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx F5 HPa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx F5 Ha 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx F5 SNa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx F5 N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx F5 HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx F5 B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx F5 T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx F5 H0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx F5 SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx F5 C5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx F5 MC5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx F5 H5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx F5 SC5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx F5 C4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx F5 SC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx F5 TC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx F5 PC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx F5 HC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx F5 C3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx F5 SC3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx F5 C2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx F5 AC2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx F5 SC2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx F5 C1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx F5 AC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx F5 LC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx F5 SC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx F5 Qda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 SQda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 Qd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 SQd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 Qa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 GQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 SQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F5 Q0 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx F5 SQ0 554930523.328 51481.532 554930523.328 51481.532 ! attractive +! +NBFIx AP5 SP5 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 P4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 GP4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 F4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 BP4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 SP4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 P3 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 SP3 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 P2 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 SP2 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 P1 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 TP1 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 SP1 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 Bda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx AP5 Tda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx AP5 SNda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx AP5 Hd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx AP5 SNd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx AP5 Fa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx AP5 HPa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx AP5 Ha 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx AP5 SNa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx AP5 N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx AP5 HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx AP5 B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx AP5 T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx AP5 H0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx AP5 SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx AP5 C5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx AP5 MC5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx AP5 H5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx AP5 SC5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx AP5 C4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx AP5 SC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx AP5 TC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx AP5 PC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx AP5 HC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx AP5 C3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx AP5 SC3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx AP5 C2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx AP5 AC2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx AP5 SC2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx AP5 C1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AP5 AC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AP5 LC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AP5 SC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AP5 Qda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 SQda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 Qd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 SQd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 Qa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 GQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 SQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx AP5 Q0 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx AP5 SQ0 554930523.328 51481.532 554930523.328 51481.532 ! attractive +! +NBFIx SP5 P4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP5 F4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP5 GP4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP5 BP4 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP5 P3 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP5 P2 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP5 P1 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP5 TP1 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP5 Bda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SP5 Tda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SP5 Hd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SP5 Ha 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SP5 HPa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SP5 Fa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SP5 N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP5 HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP5 B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP5 T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP5 N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP5 C5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SP5 MC5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SP5 H5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SP5 C4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SP5 C3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SP5 C2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx SP5 AC2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx SP5 C1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx SP5 AC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx SP5 Qda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP5 Qd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP5 Qa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP5 GQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP5 Q0 554930523.328 51481.532 554930523.328 51481.532 ! attractive +! +NBFIx P4 BP4 6290565179.796 183417.400 6290565179.796 183417.400 ! supra attractive (s=5.7) +NBFIx P4 SP4 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P4 P3 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P4 SP3 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P4 P2 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P4 SP2 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P4 P1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P4 TP1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P4 SP1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P4 Bda 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P4 Tda 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P4 SNda 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P4 Hd 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P4 SNd 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P4 Ha 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P4 HPa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P4 Fa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P4 SNa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P4 N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P4 HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P4 B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P4 T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P4 H0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P4 SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P4 C5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P4 H5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P4 MC5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P4 SC5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P4 C4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P4 SC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P4 TC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P4 PC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P4 HC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P4 C3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P4 SC3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P4 C2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx P4 AC2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx P4 SC2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx P4 C1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx P4 AC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx P4 LC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx P4 SC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx P4 Qda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P4 SQda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P4 Qd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P4 SQd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P4 Qa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P4 GQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P4 SQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P4 Q0 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P4 SQ0 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +! +NBFIx F4 BP4 6290565179.796 183417.400 6290565179.796 183417.400 ! supra attractive (s=5.7) +NBFIx F4 SP4 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx F4 P3 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx F4 SP3 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx F4 P2 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx F4 SP2 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx F4 P1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx F4 TP1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx F4 SP1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx F4 Bda 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx F4 Tda 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx F4 SNda 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx F4 Hd 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx F4 SNd 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx F4 Ha 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx F4 HPa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx F4 Fa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx F4 SNa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx F4 N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx F4 HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx F4 B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx F4 T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx F4 H0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx F4 SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx F4 C5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx F4 H5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx F4 MC5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx F4 SC5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx F4 C4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx F4 SC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx F4 TC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx F4 PC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx F4 HC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx F4 C3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx F4 SC3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx F4 C2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx F4 AC2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx F4 SC2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx F4 C1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx F4 AC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx F4 LC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx F4 SC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx F4 Qda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F4 SQda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F4 Qd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F4 SQd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F4 Qa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F4 GQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F4 SQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F4 Q0 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx F4 SQ0 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +! +NBFIx GP4 BP4 6290565179.796 183417.400 6290565179.796 183417.400 ! supra attractive (s=5.7) +NBFIx GP4 SP4 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx GP4 P3 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx GP4 SP3 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx GP4 P2 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx GP4 SP2 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx GP4 P1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx GP4 TP1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx GP4 SP1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx GP4 Bda 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx GP4 Tda 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx GP4 SNda 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx GP4 Hd 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx GP4 SNd 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx GP4 Ha 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx GP4 HPa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx GP4 Fa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx GP4 SNa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx GP4 N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx GP4 HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx GP4 B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx GP4 T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx GP4 H0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx GP4 SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx GP4 C5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx GP4 H5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx GP4 MC5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx GP4 SC5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx GP4 C4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx GP4 SC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx GP4 TC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx GP4 PC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx GP4 HC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx GP4 C3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx GP4 SC3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx GP4 C2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx GP4 AC2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx GP4 SC2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx GP4 C1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx GP4 AC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx GP4 LC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx GP4 SC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx GP4 Qda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx GP4 SQda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx GP4 Qd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx GP4 SQd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx GP4 Qa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx GP4 GQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx GP4 SQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx GP4 Q0 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx GP4 SQ0 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +! +NBFIx BP4 SP4 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx BP4 P3 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx BP4 SP3 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx BP4 P2 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx BP4 SP2 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx BP4 P1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx BP4 TP1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx BP4 SP1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx BP4 Tda 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx BP4 Bda 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx BP4 SNda 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx BP4 Hd 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx BP4 SNd 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx BP4 Ha 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx BP4 HPa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx BP4 Fa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx BP4 SNa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx BP4 N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx BP4 HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx BP4 B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx BP4 T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx BP4 H0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx BP4 SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx BP4 C5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx BP4 MC5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx BP4 H5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx BP4 SC5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx BP4 C4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx BP4 SC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx BP4 HC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx BP4 PC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx BP4 TC4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx BP4 C3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx BP4 SC3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx BP4 C2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx BP4 AC2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx BP4 SC2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx BP4 C1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx BP4 AC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx BP4 LC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx BP4 SC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx BP4 Qda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx BP4 SQda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx BP4 Qd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx BP4 SQd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx BP4 Qa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx BP4 GQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx BP4 SQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx BP4 Q0 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx BP4 SQ0 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +! +NBFIx SP4 P3 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SP4 P2 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP4 P1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP4 TP1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP4 Bda 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SP4 Tda 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SP4 B0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SP4 Ha 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SP4 HPa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SP4 Fa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SP4 N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP4 HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP4 B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP4 T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP4 H0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP4 C5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SP4 H5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SP4 MC5 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SP4 C4 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SP4 C3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SP4 C2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx SP4 AC2 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx SP4 C1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx SP4 AC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx SP4 LC1 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx SP4 Qda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP4 Qd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP4 Qa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP4 GQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP4 Q0 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P3 SP3 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P3 P2 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P3 SP2 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P3 P1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P3 TP1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P3 SP1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P3 Tda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P3 Bda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P3 SNda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P3 Hd 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P3 SNd 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P3 Ha 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P3 Fa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P3 HPa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P3 SNa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P3 N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P3 HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P3 B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P3 T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P3 H0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P3 SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P3 C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P3 H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P3 MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P3 SC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P3 C4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P3 SC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P3 HC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P3 TC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P3 PC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P3 C3 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P3 SC3 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P3 C2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P3 AC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P3 SC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P3 C1 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx P3 AC1 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx P3 LC1 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx P3 SC1 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx P3 Qda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P3 SQda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P3 Qd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P3 SQd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P3 Qa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P3 GQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P3 SQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx P3 Q0 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P3 SQ0 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SP3 P2 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP3 P1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP3 TP1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP3 Bda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP3 Tda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP3 Hd 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP3 Ha 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP3 HPa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP3 Fa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP3 N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP3 HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP3 B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP3 T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP3 H0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP3 C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP3 H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP3 MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP3 C4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SP3 C3 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SP3 C2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SP3 AC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SP3 C1 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx SP3 AC1 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx SP3 LC1 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx SP3 Qda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP3 Qd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP3 Qa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP3 GQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SP3 Q0 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P2 SP2 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P2 P1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P2 TP1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P2 SP1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P2 Bda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P2 Tda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P2 SNda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P2 Hd 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P2 SNd 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P2 Ha 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P2 HPa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P2 Fa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P2 SNa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P2 N0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P2 HP0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P2 B0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P2 T0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P2 H0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P2 SN0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P2 MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P2 C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P2 H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P2 SC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P2 C4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P2 SC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P2 HC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P2 TC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P2 PC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P2 C3 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P2 SC3 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P2 C2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P2 AC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P2 SC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P2 C1 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx P2 AC1 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx P2 LC1 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx P2 SC1 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx P2 Qda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P2 SQda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P2 Qd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P2 SQd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P2 Qa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P2 GQa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P2 SQa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P2 Q0 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P2 SQ0 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP2 P1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP2 TP1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP2 Bda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP2 Tda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP2 Hd 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP2 Ha 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP2 HPa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP2 Fa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP2 N0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SP2 HP0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SP2 B0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SP2 T0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SP2 H0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SP2 C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP2 MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP2 H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP2 C4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP2 C3 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SP2 C2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SP2 AC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SP2 C1 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx SP2 AC1 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx SP2 LC1 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx SP2 Qda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SP2 Qd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SP2 Qa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SP2 GQa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SP2 Q0 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +! +NBFIx P1 SP1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P1 Bda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P1 Tda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P1 SNda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P1 Hd 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P1 SNd 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P1 Ha 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P1 HPa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P1 Fa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P1 SNa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx P1 N0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P1 HP0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P1 B0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P1 T0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P1 H0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P1 SN0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P1 C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P1 MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P1 H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P1 SC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P1 C4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P1 SC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P1 HC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P1 TC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P1 PC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P1 C3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P1 SC3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx P1 C2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P1 AC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P1 SC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx P1 C1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P1 AC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P1 LC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P1 SC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx P1 Qda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P1 SQda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P1 Qd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P1 SQd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P1 Qa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P1 GQa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P1 SQa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx P1 Q0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx P1 SQ0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +! +NBFIx TP1 SP1 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx TP1 Bda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx TP1 Tda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx TP1 SNda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx TP1 Hd 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx TP1 SNd 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx TP1 Ha 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx TP1 HPa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx TP1 Fa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx TP1 SNa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx TP1 N0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx TP1 HP0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx TP1 B0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx TP1 T0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx TP1 H0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx TP1 SN0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx TP1 C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx TP1 MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx TP1 H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx TP1 SC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx TP1 C4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx TP1 SC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx TP1 HC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx TP1 TC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx TP1 PC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx TP1 C3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx TP1 SC3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx TP1 C2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx TP1 AC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx TP1 SC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx TP1 C1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx TP1 AC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx TP1 LC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx TP1 SC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx TP1 Qda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx TP1 SQda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx TP1 Qd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx TP1 SQd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx TP1 Qa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx TP1 GQa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx TP1 SQa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx TP1 Q0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx TP1 SQ0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +! +NBFIx SP1 Bda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP1 Tda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP1 Hd 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP1 Ha 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP1 B0 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP1 T0 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SP1 N0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SP1 HP0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SP1 B0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SP1 T0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SP1 H0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SP1 C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP1 MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP1 H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP1 C4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP1 C3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SP1 C2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SP1 AC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SP1 C1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SP1 AC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SP1 LC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SP1 Qda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SP1 Qd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SP1 Qa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SP1 GQa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SP1 Q0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +! +NBFIx Bda SNda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Bda Hd 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Bda SNd 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Bda Ha 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Bda HPa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Bda Fa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Bda SNa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Bda N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Bda HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Bda B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Bda T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Bda H0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Bda SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Bda C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Bda MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Bda H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Bda SC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Bda C4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Bda SC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Bda HC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Bda TC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Bda PC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Bda C3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Bda SC3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Bda C2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Bda AC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Bda SC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Bda C1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Bda AC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Bda LC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Bda SC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Bda Qda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Bda SQda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Bda Qd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Bda SQd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Bda Qa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Bda GQa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Bda SQa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Bda Q0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx Bda SQ0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +! +NBFIx Tda SNda 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Tda Hd 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Tda SNd 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Tda Ha 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Tda HPa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Tda Fa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Tda SNa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Tda N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Tda HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Tda B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Tda T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Tda H0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Tda SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Tda C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Tda MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Tda H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Tda SC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Tda C4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Tda SC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Tda HC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Tda TC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Tda PC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Tda C3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Tda SC3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Tda C2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Tda AC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Tda SC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Tda C1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Tda AC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Tda LC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Tda SC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Tda Qda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Tda SQda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Tda Qd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Tda SQd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Tda Qa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Tda GQa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Tda SQa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Tda Q0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx Tda SQ0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +! +NBFIx Hd SNd 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx Hd Ha 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Hd HPa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Hd Fa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Hd SNa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Hd N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Hd HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Hd B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Hd T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Hd H0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Hd SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Hd C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Hd MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Hd H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Hd SC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Hd C4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Hd SC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Hd HC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Hd TC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Hd PC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Hd C3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Hd SC3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Hd C2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Hd AC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Hd SC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Hd C1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Hd AC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Hd LC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Hd SC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Hd Qda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Hd SQda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Hd Qd 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx Hd SQd 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx Hd Qa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Hd GQa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Hd SQa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Hd Q0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx Hd SQ0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +! +NBFIx SNd HPa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SNd Ha 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SNd Fa 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SNd N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SNd HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SNd B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SNd T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SNd H0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SNd C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SNd MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SNd H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SNd C4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SNd C3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SNd C2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SNd AC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SNd C1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SNd AC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SNd LC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SNd Qda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SNd Qd 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SNd Qa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SNd GQa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SNd Q0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +! +NBFIx Ha SNa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx Ha N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Ha HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Ha B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Ha T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Ha H0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Ha SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Ha C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Ha MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Ha H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Ha SC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Ha C4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Ha SC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Ha HC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Ha TC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Ha PC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Ha C3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Ha SC3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Ha C2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Ha AC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Ha SC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Ha C1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Ha AC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Ha LC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Ha SC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Ha Qda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Ha SQda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Ha Qd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Ha SQd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Ha Qa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx Ha GQa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx Ha SQa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx Ha Q0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx Ha SQ0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx Ha Qa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +! +NBFIx HPa SNa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx HPa N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HPa HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HPa B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HPa T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HPa H0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HPa SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HPa C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HPa MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HPa H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HPa SC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HPa C4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx HPa SC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx HPa HC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx HPa TC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx HPa PC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx HPa C3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx HPa SC3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx HPa C2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx HPa AC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx HPa SC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx HPa C1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx HPa AC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx HPa LC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx HPa SC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx HPa Qda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx HPa SQda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx HPa Qd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx HPa SQd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx HPa Qa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx HPa GQa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx HPa SQa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx HPa Q0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx HPa SQ0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx HPa Qa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +! +NBFIx Fa SNa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx Fa N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Fa HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Fa B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Fa T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Fa H0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Fa SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Fa C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Fa MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Fa H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Fa SC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx Fa C4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Fa SC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Fa HC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Fa TC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Fa PC4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx Fa C3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Fa SC3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Fa C2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Fa AC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Fa SC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Fa C1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Fa AC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Fa LC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Fa SC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx Fa Qda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Fa SQda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Fa Qd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Fa SQd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Fa Qa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx Fa GQa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx Fa SQa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx Fa Q0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx Fa SQ0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx Fa Qa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +! +NBFIx SNa HP0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SNa B0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SNa T0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SNa H0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SNa N0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SNa C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SNa MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SNa H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SNa C4 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SNa C3 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SNa C2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SNa AC2 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SNa C1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SNa AC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SNa LC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SNa Qda 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SNa Qd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx SNa Qa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SNa GQa 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +NBFIx SNa Q0 443851465.476 41176.603 443851465.476 41176.603 ! semi attractive +! +NBFIx HP0 SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 SC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 C4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 SC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 HC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 TC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 PC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 C3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 SC3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 C2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx HP0 AC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx HP0 SC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx HP0 C1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx HP0 AC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx HP0 LC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx HP0 SC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx HP0 Qda 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 SQda 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 Qd 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 SQd 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 Qa 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 GQa 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 SQa 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 Q0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HP0 SQ0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +! +NBFIx B0 SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 SC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 C4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 SC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 HC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 TC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 PC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 C3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 SC3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 C2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx B0 AC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx B0 SC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx B0 C1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx B0 AC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx B0 LC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx B0 SC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx B0 Qda 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 SQda 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 Qd 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 SQd 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 Qa 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 GQa 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 SQa 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 Q0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx B0 SQ0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +! +NBFIx T0 SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 SC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 C4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 SC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 HC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 TC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 PC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 C3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 SC3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 C2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx T0 AC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx T0 SC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx T0 C1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx T0 AC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx T0 LC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx T0 SC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx T0 Qda 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 SQda 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 Qd 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 SQd 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 Qa 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 GQa 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 SQa 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 Q0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx T0 SQ0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +! +NBFIx H0 SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 SC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 C4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 SC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 HC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 TC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 PC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 C3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 SC3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 C2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx H0 AC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx H0 SC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx H0 C1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx H0 AC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx H0 LC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx H0 SC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx H0 Qda 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 SQda 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 Qd 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 SQd 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 Qa 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 GQa 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 SQa 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 Q0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H0 SQ0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +! +NBFIx N0 SN0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 SC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 C4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 SC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 HC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 TC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 PC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 C3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 SC3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 C2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx N0 AC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx N0 SC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx N0 C1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx N0 AC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx N0 LC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx N0 SC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx N0 Qda 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 SQda 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 Qd 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 SQd 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 Qa 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 GQa 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 SQa 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 Q0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx N0 SQ0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +! +NBFIx SN0 C5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SN0 MC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SN0 H5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SN0 C4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SN0 C3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SN0 C2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SN0 AC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SN0 C1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SN0 AC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SN0 LC1 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SN0 Qda 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SN0 Qd 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SN0 Qa 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SN0 GQa 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SN0 Q0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +! +NBFIx C5 SC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C5 C4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C5 SC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C5 HC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C5 TC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C5 PC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C5 C3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C5 SC3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C5 C2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C5 AC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C5 SC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C5 C1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C5 AC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C5 LC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C5 SC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C5 Qda 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C5 SQda 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C5 Qd 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C5 SQd 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C5 Qa 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C5 GQa 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C5 SQa 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C5 Q0 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C5 SQ0 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +! +NBFIx MC5 SC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx MC5 C4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx MC5 SC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx MC5 HC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx MC5 TC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx MC5 PC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx MC5 C3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx MC5 SC3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx MC5 C2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx MC5 AC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx MC5 SC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx MC5 C1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx MC5 AC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx MC5 LC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx MC5 SC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx MC5 Qda 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx MC5 SQda 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx MC5 Qd 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx MC5 SQd 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx MC5 Qa 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx MC5 GQa 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx MC5 SQa 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx MC5 Q0 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx MC5 SQ0 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +! +NBFIx H5 SC5 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H5 C4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H5 SC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H5 HC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H5 TC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H5 PC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H5 C3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H5 SC3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx H5 C2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx H5 AC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx H5 SC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx H5 C1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx H5 AC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx H5 LC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx H5 SC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx H5 Qda 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx H5 SQda 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx H5 Qd 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx H5 SQd 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx H5 Qa 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx H5 GQa 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx H5 SQa 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx H5 Q0 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx H5 SQ0 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +! +NBFIx SC5 C4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SC5 C3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SC5 C2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SC5 AC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SC5 C1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SC5 AC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SC5 LC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SC5 Qda 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SC5 Qd 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SC5 Qa 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SC5 GQa 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SC5 Q0 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C4 SC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C4 HC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C4 TC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C4 PC4 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C4 C3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C4 SC3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C4 C2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C4 AC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C4 SC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C4 C1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C4 AC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C4 LC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C4 SC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx C4 Qda 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx C4 SQda 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx C4 Qd 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx C4 SQd 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx C4 Qa 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx C4 GQa 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx C4 SQa 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx C4 Q0 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx C4 SQ0 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +! +NBFIx SC4 C3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SC4 C2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SC4 AC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SC4 C1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SC4 AC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SC4 LC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx SC4 Qda 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SC4 Qd 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SC4 Qa 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SC4 GQa 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx SC4 Q0 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +! +NBFIx TC4 C3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx TC4 C2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx TC4 AC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx TC4 C1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx TC4 AC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx TC4 LC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx TC4 Qda 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx TC4 Qd 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx TC4 Qa 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx TC4 GQa 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx TC4 Q0 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +! +NBFIx PC4 C3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx PC4 C2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx PC4 AC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx PC4 C1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx PC4 AC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx PC4 LC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx PC4 Qda 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx PC4 Qd 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx PC4 Qa 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx PC4 GQa 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx PC4 Q0 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +! +NBFIx HC4 C3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx HC4 C2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx HC4 AC2 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx HC4 C1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx HC4 AC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx HC4 LC1 343926790.002 31906.477 343926790.002 31906.477 ! almost intermediate +NBFIx HC4 Qda 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx HC4 Qd 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx HC4 Qa 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx HC4 GQa 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +NBFIx HC4 Q0 299774026.421 27810.376 299774026.421 27810.376 ! semi repulsive +! +NBFIx C3 SC3 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C3 C2 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C3 AC2 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C3 SC2 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C3 C1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C3 AC1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C3 LC1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C3 SC1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C3 Qda 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx C3 SQda 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx C3 Qd 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx C3 SQd 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx C3 Qa 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx C3 GQa 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx C3 SQa 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx C3 Q0 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx C3 SQ0 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx SC3 C2 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SC3 AC2 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SC3 C1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SC3 AC1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SC3 LC1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SC3 Qda 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx SC3 Qd 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx SC3 Qa 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx SC3 GQa 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx SC3 Q0 255156496.907 23671.157 255156496.907 23671.157 ! almost repulsive +NBFIx C2 AC2 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C2 SC2 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C2 C1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C2 AC1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C2 LC1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C2 SC1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C2 Qda 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx C2 SQda 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx C2 Qd 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx C2 SQd 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx C2 Qa 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx C2 GQa 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx C2 SQa 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx C2 Q0 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx C2 SQ0 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx AC2 SC2 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx AC2 C1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx AC2 AC1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx AC2 LC1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx AC2 SC1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx AC2 Qda 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AC2 SQda 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AC2 Qd 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AC2 SQd 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AC2 Qa 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AC2 GQa 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AC2 SQa 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AC2 Q0 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AC2 SQ0 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx SC2 C1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SC2 AC1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx SC2 Qda 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx SC2 SQda 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx SC2 Qd 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx SC2 SQd 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx SC2 Qa 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx SC2 SQa 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx SC2 Q0 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx SC2 SQ0 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx C1 AC1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C1 LC1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C1 SC1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx C1 Qda 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx C1 SQda 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx C1 Qd 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx C1 SQd 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx C1 Qa 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx C1 GQa 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx C1 SQa 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx C1 Q0 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx C1 SQ0 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +! +NBFIx AC1 SC1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx AC1 Qda 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AC1 SQda 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AC1 Qd 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AC1 SQd 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AC1 Qa 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AC1 GQa 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AC1 SQa 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AC1 Q0 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx AC1 SQ0 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +! +NBFIx LC1 SC1 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +NBFIx LC1 Qda 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx LC1 SQda 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx LC1 Qd 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx LC1 SQd 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx LC1 Qa 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx LC1 GQa 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx LC1 SQa 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx LC1 Q0 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +NBFIx LC1 SQ0 222158115.704 20609.860 222158115.704 20609.860 ! repulsive +! +NBFIx SC1 Qda 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx SC1 SQda 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx SC1 Qd 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx SC1 SQd 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx SC1 Qa 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx SC1 GQa 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx SC1 SQa 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx SC1 Q0 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx SC1 SQ0 6168622049.705 108602.050 6168622049.705 108602.050 ! super repulsive (s=6.2) +NBFIx Qda SQda 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx Qda Qd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx Qda SQd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx Qda Qa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx Qda GQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx Qda SQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx Qda Q0 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Qda SQ0 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SQda Qd 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SQda Qa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SQda GQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SQda Q0 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Qd SQd 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Qd Qa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx Qd GQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx Qd SQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx Qd Q0 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Qd SQ0 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx SQd Qa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SQd GQa 621392051.667 57647.244 621392051.667 57647.244 ! supra attractive +NBFIx SQd Q0 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +! +NBFIx Qa SQa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx Qa Q0 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Qa SQ0 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +! +NBFIx GQa SQa 554930523.328 51481.532 554930523.328 51481.532 ! attractive +NBFIx GQa Q0 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx GQa SQ0 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +! +NBFIx SQa Q0 499623377.368 46350.626 499623377.368 46350.626 ! almost attractive +NBFIx Q0 SQ0 388544319.516 36045.696 388544319.516 36045.696 ! intermediate +! +!RING-RING +NBFIx SP5 SP4 160318038.759 25361.309 160318038.759 25361.309 ! supra attractive (ring) +NBFIx SP5 SP3 160318038.759 25361.309 160318038.759 25361.309 ! supra attractive (ring) +NBFIx SP5 SP2 160318038.759 25361.309 160318038.759 25361.309 ! supra attractive (ring) +NBFIx SP5 SP1 160318038.759 25361.309 160318038.759 25361.309 ! supra attractive (ring) +NBFIx SP5 SNda 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SP5 SNd 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SP5 SNa 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SP5 SN0 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SP5 SC5 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SP5 SC4 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SP5 TC4 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SP5 PC4 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SP5 HC4 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SP5 SC3 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SP5 SC2 65853471.554 10417.606 65853471.554 10417.606 ! almost repulsive (ring) +NBFIx SP5 SC1 57382029.825 9077.477 57382029.825 9077.477 ! repulsive (ring) +NBFIx SP5 SQda 160318038.759 25361.309 160318038.759 25361.309 ! supra attractive (ring) +NBFIx SP5 SQd 160318038.759 25361.309 160318038.759 25361.309 ! supra attractive (ring) +NBFIx SP5 SQa 160318038.759 25361.309 160318038.759 25361.309 ! supra attractive (ring) +NBFIx SP5 SQ0 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SP4 SP3 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SP4 SP2 128829849.690 20380.074 128829849.690 20380.074 ! almost attractive (ring) +NBFIx SP4 SP1 128829849.690 20380.074 128829849.690 20380.074 ! almost attractive (ring) +NBFIx SP4 SNda 114444382.603 18104.384 114444382.603 18104.384 ! semi attractive (ring) +NBFIx SP4 SNd 114444382.603 18104.384 114444382.603 18104.384 ! semi attractive (ring) +NBFIx SP4 SNa 114444382.603 18104.384 114444382.603 18104.384 ! semi attractive (ring) +NBFIx SP4 SN0 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SP4 SC5 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SP4 SC4 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SP4 HC4 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SP4 PC4 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SP4 TC4 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SP4 SC3 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SP4 SC2 65853471.554 10417.606 65853471.554 10417.606 ! almost repulsive (ring) +NBFIx SP4 SC1 57382029.825 9077.477 57382029.825 9077.477 ! repulsive (ring) +NBFIx SP4 SQda 160318038.759 25361.309 160318038.759 25361.309 ! supra attractive (ring) +NBFIx SP4 SQd 160318038.759 25361.309 160318038.759 25361.309 ! supra attractive (ring) +NBFIx SP4 SQa 160318038.759 25361.309 160318038.759 25361.309 ! supra attractive (ring) +NBFIx SP4 SQ0 160318038.759 25361.309 160318038.759 25361.309 ! supra attractive (ring) +NBFIx SP3 SP2 128829849.690 20380.074 128829849.690 20380.074 ! almost attractive (ring) +NBFIx SP3 SP1 128829849.690 20380.074 128829849.690 20380.074 ! almost attractive (ring) +NBFIx SP3 SNda 128829849.690 20380.074 128829849.690 20380.074 ! almost attractive (ring) +NBFIx SP3 SNd 128829849.690 20380.074 128829849.690 20380.074 ! almost attractive (ring) +NBFIx SP3 SNa 128829849.690 20380.074 128829849.690 20380.074 ! almost attractive (ring) +NBFIx SP3 SN0 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SP3 SC5 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SP3 SC4 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SP3 HC4 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SP3 TC4 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SP3 PC4 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SP3 SC3 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SP3 SC2 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SP3 SC1 65853471.554 10417.606 65853471.554 10417.606 ! almost repulsive (ring) +NBFIx SP3 SQda 160318038.759 25361.309 160318038.759 25361.309 ! supra attractive (ring) +NBFIx SP3 SQd 160318038.759 25361.309 160318038.759 25361.309 ! supra attractive (ring) +NBFIx SP3 SQa 160318038.759 25361.309 160318038.759 25361.309 ! supra attractive (ring) +NBFIx SP3 SQ0 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SP2 SP1 128829849.690 20380.074 128829849.690 20380.074 ! almost attractive (ring) +NBFIx SP2 SNda 128829849.690 20380.074 128829849.690 20380.074 ! almost attractive (ring) +NBFIx SP2 SNd 128829849.690 20380.074 128829849.690 20380.074 ! almost attractive (ring) +NBFIx SP2 SNa 128829849.690 20380.074 128829849.690 20380.074 ! almost attractive (ring) +NBFIx SP2 SN0 114444382.603 18104.384 114444382.603 18104.384 ! semi attractive (ring) +NBFIx SP2 SC5 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SP2 SC4 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SP2 HC4 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SP2 TC4 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SP2 PC4 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SP2 SC3 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SP2 SC2 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SP2 SC1 65853471.554 10417.606 65853471.554 10417.606 ! almost repulsive (ring) +NBFIx SP2 SQda 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SP2 SQd 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SP2 SQa 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SP2 SQ0 128829849.690 20380.074 128829849.690 20380.074 ! almost attractive (ring) +NBFIx SP1 SNda 128829849.690 20380.074 128829849.690 20380.074 ! almost attractive (ring) +NBFIx SP1 SNd 128829849.690 20380.074 128829849.690 20380.074 ! almost attractive (ring) +NBFIx SP1 SNa 128829849.690 20380.074 128829849.690 20380.074 ! almost attractive (ring) +NBFIx SP1 SN0 114444382.603 18104.384 114444382.603 18104.384 ! semi attractive (ring) +NBFIx SP1 SC5 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SP1 SC4 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SP1 HC4 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SP1 TC4 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SP1 PC4 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SP1 SC3 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SP1 SC2 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SP1 SC1 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SP1 SQda 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SP1 SQd 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SP1 SQa 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SP1 SQ0 114444382.603 18104.384 114444382.603 18104.384 ! semi attractive (ring) +NBFIx SNda SNd 128829849.690 20380.074 128829849.690 20380.074 ! almost attractive (ring) +NBFIx SNda SNa 128829849.690 20380.074 128829849.690 20380.074 ! almost attractive (ring) +NBFIx SNda SN0 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SNda SC5 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SNda SC4 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SNda HC4 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SNda TC4 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SNda PC4 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SNda SC3 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SNda SC2 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SNda SC1 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SNda SQda 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SNda SQd 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SNda SQa 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SNda SQ0 114444382.603 18104.384 114444382.603 18104.384 ! semi attractive (ring) +NBFIx SNd SNa 128829849.690 20380.074 128829849.690 20380.074 ! almost attractive (ring) +NBFIx SNd SN0 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SNd SC5 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SNd SC4 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SNd HC4 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SNd TC4 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SNd PC4 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SNd SC3 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SNd SC2 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SNd SC1 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SNd SQda 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SNd SQd 114444382.603 18104.384 114444382.603 18104.384 ! semi attractive (ring) +NBFIx SNd SQa 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SNd SQ0 114444382.603 18104.384 114444382.603 18104.384 ! semi attractive (ring) +NBFIx SNa SN0 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SNa SC5 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SNa SC4 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SNa HC4 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SNa TC4 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SNa PC4 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SNa SC3 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SNa SC2 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SNa SC1 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SNa SQda 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SNa SQd 143055478.254 22630.480 143055478.254 22630.480 ! attractive (ring) +NBFIx SNa SQa 114444382.603 18104.384 114444382.603 18104.384 ! semi attractive (ring) +NBFIx SNa SQ0 114444382.603 18104.384 114444382.603 18104.384 ! semi attractive (ring) +NBFIx SN0 SC5 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SN0 SC4 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SN0 HC4 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SN0 TC4 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SN0 PC4 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SN0 SC3 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SN0 SC2 88710380.370 14033.426 88710380.370 14033.426 ! almost intermediate (ring) +NBFIx SN0 SC1 77361845.224 12238.159 77361845.224 12238.159 ! semi repulsive (ring) +NBFIx SN0 SQda 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SN0 SQd 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SN0 SQa 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SN0 SQ0 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SC5 SC4 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SC5 HC4 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SC5 TC4 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) +NBFIx SC5 PC4 100218754.040 15853.979 100218754.040 15853.979 ! intermediate (ring) + +set message=$old_message echo=$old_echo end diff --git a/src/haddock/cns/toppar/protein-CG-Martini.top b/src/haddock/cns/toppar/protein-CG-Martini.top new file mode 100644 index 000000000..c967911b4 --- /dev/null +++ b/src/haddock/cns/toppar/protein-CG-Martini.top @@ -0,0 +1,506 @@ +! Topology file based on Martinize.py CG script +! Author: Charleen Don, MAR-12 + +set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) +set message=off echo=off end + +checkversion 1.3 + +autogenerate + angles=false + dihedrals=false +end + +{* PROTEIN default masses *} +! Backbone types +MASS F4 72.00 +MASS F5 72.00 +MASS Fa 72.00 +MASS Tda 72.00 +MASS T0 72.00 +MASS Bda 72.00 +MASS B0 72.00 +MASS H0 72.00 +MASS H5 72.00 +MASS Hd 72.00 +MASS Ha 72.00 +MASS HPa 72.00 +MASS HP0 72.00 +MASS HP5 72.00 +MASS Hda 72.00 + +! Side chain types +MASS AP5 72.00 +MASS P4 72.00 +MASS GP4 72.00 +MASS P3 72.00 +MASS P2 72.00 +MASS P1 72.00 +MASS TP1 72.00 +MASS N0 72.00 +MASS C5 72.00 +MASS MC5 72.00 +MASS C4 72.00 +MASS C3 72.00 +MASS C2 72.00 +MASS C1 72.00 +MASS Qda 72.00 +MASS Qd 72.00 +MASS Qa 72.00 +MASS Q0 72.00 +MASS GQa 72.00 +MASS SP5 45.00 +MASS SP4 45.00 +MASS SP3 45.00 +MASS SP2 45.00 +MASS SP1 45.00 +MASS SC5 45.00 +MASS SC4 45.00 +MASS PC4 45.00 +MASS HC4 45.00 +MASS TC4 45.00 +MASS SC3 45.00 +MASS SC2 45.00 +MASS SC1 45.00 +MASS SQda 45.00 +MASS SQd 45.00 +MASS SQa 45.00 +MASS SQ0 45.00 +MASS SNda 45.00 +MASS SNd 45.00 +MASS SNa 45.00 +MASS SN0 45.00 +MASS AC1 72.00 +MASS LC1 72.00 +MASS AC2 72.00 +MASS BP4 72.00 + +RESIdue ALA + GROUp + ATOM BB type=F4 charge=0.000 end +END + + +RESIdue ARG + GROUPp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=N0 charge=0.00 end + ATOM SC2 type=Qd charge=1.00 end + + BOND BB SC1 + BOND SC1 SC2 + + ANGLE BB SC1 SC2 +END + + +RESIdue ASN + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=AP5 charge=0.00 end + + BOND BB SC1 +END + + +RESIdue ASP + GROUp + ATOM BB type=F5 charge=0.000 end + ATOM SC1 type=Qa charge=-1.000 end + + BOND BB SC1 +END + + +RESIdue CYS + GROUp + ATOM BB type=F5 charge=0.000 end + ATOM SC1 type=C5 charge=0.000 end + + BOND BB SC1 +END + + +RESIdue GLN + GROUp + ATOM BB type=F5 charge=0.000 end + ATOM SC1 type=GP4 charge=0.000 end + + BOND BB SC1 +END + +RESIdue GLU + GROUp + ATOM BB type=F5 charge=0.000 end + ATOM SC1 type=Qa charge=-1.000 end + + BOND BB SC1 +END + + +RESIdue GLY + GROUp + ATOM BB type=F5 charge=0.00 end +END + + +RESIdue NEP + GROUp + ATOM BB type=F5 charge=0.000 end + ATOM SC1 type=HC4 charge=0.000 end + ATOM SC2 type=SP1 charge=-0.500 end + ATOM SC3 type=SP1 charge=-0.500 end + + BOND BB SC1 + BOND SC1 SC2 + BOND SC1 SC3 + BOND SC2 SC3 + + DIHEdral BB SC2 SC3 SC1 + + ANGLE BB SC1 SC2 + ANGLE BB SC1 SC3 +END + + +RESIdue HIS + GROUp + ATOM BB type=F5 charge=0.000 end + ATOM SC1 type=HC4 charge=0.000 end + ATOM SC2 type=SP1 charge=0.000 end + ATOM SC3 type=SP1 charge=0.000 end + + BOND BB SC1 + BOND SC1 SC2 + BOND SC1 SC3 + BOND SC2 SC3 + + DIHEdral BB SC2 SC3 SC1 + + ANGLE BB SC1 SC2 + ANGLE BB SC1 SC3 +END + + +RESIdue ILE + GROUp + ATOM BB type=F5 charge=0.000 end + ATOM SC1 type=AC1 charge=0.000 end + + BOND BB SC1 +END + + +RESIdue LEU + GROUp + ATOM BB type=F5 charge=0.000 end + ATOM SC1 type=LC1 charge=0.000 end + + BOND BB SC1 +END + + +RESIdue LYS + GROUp + ATOM BB type=F5 charge=0.000 end + ATOM SC1 type=C3 charge=0.000 end + ATOM SC2 type=Qd charge=1.000 end + + BOND BB SC1 + BOND SC1 SC2 + + ANGLE BB SC1 SC2 +END + +RESIdue MET + GROUp + ATOM BB type=F5 charge=0.000 end + ATOM SC1 type=MC5 charge=0.000 end + + BOND BB SC1 +END + + +RESIdue PHE + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=PC4 charge=0.00 end + ATOM SC2 type=SC4 charge=0.00 end + ATOM SC3 type=SC4 charge=0.00 end + + BOND BB SC1 + BOND SC1 SC2 + BOND SC1 SC3 + BOND SC2 SC3 + + DIHEdral BB SC2 SC3 SC1 + + ANGLE BB SC1 SC2 + ANGLE BB SC1 SC3 +END + + +RESIdue PRO + GROUp + ATOM BB type=Fa charge=0.000 end + ATOM SC1 type=AC2 charge=0.000 end + + BOND BB SC1 +END + + +RESIdue SER + GROUp + ATOM BB type=F5 charge=0.000 end + ATOM SC1 type=P1 charge=0.000 end + + BOND BB SC1 +END + +RESIdue THR + GROUp + ATOM BB type=F5 charge=0.000 end + ATOM SC1 type=TP1 charge=0.000 end + + BOND BB SC1 +END + + +RESIdue TRP + GROUp + ATOM BB type=F5 charge=0.000 end + ATOM SC1 type=SC4 charge=0.000 end + ATOM SC2 type=SP1 charge=0.000 end + ATOM SC3 type=SC4 charge=0.000 end + ATOM SC4 type SC4 charge=0.000 end + + BOND BB SC1 + BOND SC1 SC2 + BOND SC1 SC3 + BOND SC2 SC3 + BOND SC2 SC4 + BOND SC3 SC4 + + DIHEdral BB SC2 SC3 SC1 + DIHEdral SC1 SC2 SC4 SC3 + + ANGLE BB SC1 SC2 + ANGLE BB SC1 SC3 +END + + +RESIdue TYR + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=TC4 charge=0.00 end + ATOM SC2 type=SC4 charge=0.00 end + ATOM SC3 type=SP1 charge=0.00 end + + BOND BB SC1 + BOND SC1 SC2 + BOND SC1 SC3 + BOND SC2 SC3 + + DIHEdral BB SC2 SC3 SC1 + + ANGLE BB SC1 SC2 + ANGLE BB SC1 SC3 +END + + +RESIdue VAL + GROUp + ATOM BB type=F5 charge=0.00 end + ATOM SC1 type=AC2 charge=0.00 end + + BOND BB SC1 +END + + +!------------------------------------------------------------------ + +PRESidue PTY1 + MODIFY ATOM BB TYPE=F5 END +END + + +PRESidue PTA1 + MODIFY ATOM BB TYPE=F4 END +END + + +PRESidue PTP1 + MODIFY ATOM BB TYPE=Fa END +END + + +PRESidue PTH1 + MODIFY ATOM BB TYPE=Fa END +END + + +PRESidue PTY2 + MODIFY ATOM BB TYPE=F5 END +END + + +PRESidue PTA2 + MODIFY ATOM BB TYPE=F4 END +END + + +PRESidue PTP2 + MODIFY ATOM BB TYPE=Fa END +END + + +PRESidue PTH2 + MODIFY ATOM BB TYPE=Fa END +END + + +PRESidue PTY3 + MODIFY ATOM BB TYPE=H0 END +END + + +PRESidue PTA3 + MODIFY ATOM BB TYPE=H5 END +END + + +PRESidue PTP3 + MODIFY ATOM BB TYPE=HP5 END +END + + +PRESidue PTH3 + MODIFY ATOM BB TYPE=H5 END +END + + +PRESidue PTY4 + MODIFY ATOM BB TYPE=Hd END +END + + +PRESidue PTA4 + MODIFY ATOM BB TYPE=H0 END +END + + +PRESidue PTP4 + MODIFY ATOM BB TYPE=HP0 END +END + + +PRESidue PTH4 + MODIFY ATOM BB TYPE=H5 END +END + + +PRESidue PTY5 + MODIFY ATOM BB TYPE=Ha END +END + + +PRESidue PTA5 + MODIFY ATOM BB TYPE=H0 END +END + + +PRESidue PTP5 + MODIFY ATOM BB TYPE=HPa END +END + + +PRESidue PTH5 + MODIFY ATOM BB TYPE=H5 END +END + + +PRESidue PTY6 + MODIFY ATOM BB TYPE=Hda END +END + + +PRESidue PTA6 + MODIFY ATOM BB TYPE=H0 END +END + + +PRESidue PTP6 + MODIFY ATOM BB TYPE=HP0 END +END + + +PRESidue PTH6 + MODIFY ATOM BB TYPE=H5 END +END + +PRESidue PTY7 + MODIFY ATOM BB TYPE=Bda END +END + + +PRESidue PTA7 + MODIFY ATOM BB TYPE=B0 END +END + + +PRESidue PTP7 + MODIFY ATOM BB TYPE=B0 END +END + + +PRESidue PTH7 + MODIFY ATOM BB TYPE=B0 END +END + + +PRESidue PTY8 + MODIFY ATOM BB TYPE=Tda END +END + + +PRESidue PTA8 + MODIFY ATOM BB TYPE=T0 END +END + + +PRESidue PTP8 + MODIFY ATOM BB TYPE=T0 END +END + + +PRESidue PTH8 + MODIFY ATOM BB TYPE=T0 END +END + + +PRESidue PTY9 + MODIFY ATOM BB TYPE=F5 END +END + + +PRESidue PTA9 + MODIFY ATOM BB TYPE=F4 END +END + + +PRESidue PTP9 + MODIFY ATOM BB TYPE=Fa END +END + + +PRESidue PTH9 + MODIFY ATOM BB TYPE=Fa END +END + +PRESidue PEPT ! PEPTide bond link, for all + ! "*(-) - PEPT - (+)*: + add bond -BB +BB +END + + +set message=$old_message echo=$old_echo end diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/protein-allhdg5-4-caro.top b/src/haddock/cns/toppar/protein-allhdg5-4-caro.top similarity index 100% rename from src/haddock/modules/topology/topoaa/cns/toppar/protein-allhdg5-4-caro.top rename to src/haddock/cns/toppar/protein-allhdg5-4-caro.top diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/protein-allhdg5-4-noCter.link b/src/haddock/cns/toppar/protein-allhdg5-4-noCter.link similarity index 100% rename from src/haddock/modules/topology/topoaa/cns/toppar/protein-allhdg5-4-noCter.link rename to src/haddock/cns/toppar/protein-allhdg5-4-noCter.link diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/protein-allhdg5-4-noNter.link b/src/haddock/cns/toppar/protein-allhdg5-4-noNter.link similarity index 100% rename from src/haddock/modules/topology/topoaa/cns/toppar/protein-allhdg5-4-noNter.link rename to src/haddock/cns/toppar/protein-allhdg5-4-noNter.link diff --git a/src/haddock/cns/toppar/protein-allhdg5-4-noter.link b/src/haddock/cns/toppar/protein-allhdg5-4-noter.link index 3b25e59b6..b19470a35 100644 --- a/src/haddock/cns/toppar/protein-allhdg5-4-noter.link +++ b/src/haddock/cns/toppar/protein-allhdg5-4-noter.link @@ -1,10 +1,11 @@ remarks file toppar/protein-allhdg5-4-noter.link remarks remarks this is a macro to define standard protein peptide bonds -remarks to generate a protein sequence. +remarks and termini to generate a protein sequence. !added links for MSE (8-19-2011, ATB) !added links for CFE (6-5-2014, AB) +!added links for QSR (19-01-2020, RVH) set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) set message=off echo=off end @@ -58,6 +59,8 @@ link ppg1 head - PTR tail + GLY end link ppg1 head - TYS tail + GLY end link ppg1 head - HYP tail + GLY end link ppg1 head - DDZ tail + GLY end +link ppg1 head - QSR tail + GLY end +link ppg1 head - PNS tail + GLY end { special link from GLY} link ppg2 head - GLY tail + ALA end @@ -101,7 +104,10 @@ link ppg2 head - GLY tail + PTR end link ppg2 head - GLY tail + TYS end link ppg2 head - GLY tail + HYP end link ppg2 head - GLY tail + DDZ end +link ppg2 head - GLY tail + PNS end +link ppg2 head - GLY tail + QSR end link pctn head - GLY tail + CTN end +link pept head - GLY tail + NME end { special link to PRO and HYP} link pepp head - ACE tail + PRO end @@ -145,6 +151,7 @@ link pepp head - TYP tail + PRO end link pepp head - PTR tail + PRO end link pepp head - TYS tail + PRO end link pepp head - HYP tail + PRO end +link pepp head - QSR tail + PRO end { special link to PRO and HYP} link pepp head - ACE tail + HYP end @@ -189,6 +196,8 @@ link pepp head - PTR tail + HYP end link pepp head - TYS tail + HYP end link pepp head - HYP tail + HYP end link pepp head - DDZ tail + HYP end +link pepp head - PNS tail + HYP end +link pepp head - QSR tail + HYP end { peptide linkages for ACE } link pept head - ACE tail + ALA end @@ -232,7 +241,10 @@ link pept head - ACE tail + PTR end link pept head - ACE tail + TYS end link pept head - ACE tail + HYP end link pept head - ACE tail + DDZ end +link pept head - ACE tail + PNS end +link pept head - ACE tail + QSR end link pctn head - ACE tail + CTN end +link pept head - ACE tail + NME end { peptide linkages for ALA } link pept head - ALA tail + ALA end @@ -276,7 +288,10 @@ link pept head - ALA tail + PTR end link pept head - ALA tail + TYS end link pept head - ALA tail + HYP end link pept head - ALA tail + DDZ end +link pept head - ALA tail + PNS end +link pept head - ALA tail + QSR end link pctn head - ALA tail + CTN end +link pept head - ALA tail + NME end { peptide linkages for CYS } link pept head - CYS tail + ALA end @@ -320,7 +335,10 @@ link pept head - CYS tail + PTR end link pept head - CYS tail + TYS end link pept head - CYS tail + HYP end link pept head - CYS tail + DDZ end +link pept head - CYS tail + PNS end +link pept head - CYS tail + QSR end link pctn head - CYS tail + CTN end +link pept head - CYS tail + NME end { peptide linkages for CFE } link pept head - CFE tail + ALA end @@ -364,7 +382,10 @@ link pept head - CFE tail + PTR end link pept head - CFE tail + TYS end link pept head - CFE tail + HYP end link pept head - CFE tail + DDZ end +link pept head - CFE tail + PNS end +link pept head - CFE tail + QSR end link pctn head - CFE tail + CTN end +link pept head - CFE tail + NME end { peptide linkages for CYM } link pept head - CYM tail + ALA end @@ -408,7 +429,10 @@ link pept head - CYM tail + PTR end link pept head - CYM tail + TYS end link pept head - CYM tail + HYP end link pept head - CYM tail + DDZ end +link pept head - CYM tail + PNS end +link pept head - CYM tail + QSR end link pctn head - CYM tail + CTN end +link pept head - CYM tail + NME end { peptide linkages for CYF } link pept head - CYF tail + ALA end @@ -452,7 +476,10 @@ link pept head - CYF tail + PTR end link pept head - CYF tail + TYS end link pept head - CYF tail + HYP end link pept head - CYF tail + DDZ end +link pept head - CYF tail + PNS end +link pept head - CYF tail + QSR end link pctn head - CYF tail + CTN end +link pept head - CYF tail + NME end { peptide linkages for CYC } link pept head - CYC tail + ALA end @@ -496,7 +523,10 @@ link pept head - CYC tail + PTR end link pept head - CYC tail + TYS end link pept head - CYC tail + HYP end link pept head - CYC tail + DDZ end +link pept head - CYC tail + PNS end +link pept head - CYC tail + QSR end link pctn head - CYC tail + CTN end +link pept head - CYC tail + NME end { peptide linkages for CSP } link pept head - CSP tail + ALA end @@ -540,7 +570,10 @@ link pept head - CSP tail + PTR end link pept head - CSP tail + TYS end link pept head - CSP tail + HYP end link pept head - CSP tail + DDZ end +link pept head - CSP tail + PNS end +link pept head - CSP tail + QSR end link pctn head - CSP tail + CTN end +link pept head - CSP tail + NME end { peptide linkages for ASP } link pept head - ASP tail + ALA end @@ -584,7 +617,10 @@ link pept head - ASP tail + PTR end link pept head - ASP tail + TYS end link pept head - ASP tail + HYP end link pept head - ASP tail + DDZ end +link pept head - ASP tail + PNS end +link pept head - ASP tail + QSR end link pctn head - ASP tail + CTN end +link pept head - ASP tail + NME end { peptide linkages for ASH } link pept head - ASH tail + ALA end @@ -628,7 +664,10 @@ link pept head - ASH tail + PTR end link pept head - ASH tail + TYS end link pept head - ASH tail + HYP end link pept head - ASH tail + DDZ end +link pept head - ASH tail + PNS end +link pept head - ASH tail + QSR end link pctn head - ASH tail + CTN end +link pept head - ASH tail + NME end { peptide linkages for GLU } link pept head - GLU tail + ALA end @@ -672,7 +711,10 @@ link pept head - GLU tail + PTR end link pept head - GLU tail + TYS end link pept head - GLU tail + HYP end link pept head - GLU tail + DDZ end +link pept head - GLU tail + PNS end +link pept head - GLU tail + QSR end link pctn head - GLU tail + CTN end +link pept head - GLU tail + NME end { peptide linkages for GLH } link pept head - GLH tail + ALA end @@ -716,7 +758,10 @@ link pept head - GLH tail + PTR end link pept head - GLH tail + TYS end link pept head - GLH tail + HYP end link pept head - GLH tail + DDZ end +link pept head - GLH tail + PNS end +link pept head - GLH tail + QSR end link pctn head - GLH tail + CTN end +link pept head - GLH tail + NME end { peptide linkages for PHE } link pept head - PHE tail + ALA end @@ -760,7 +805,10 @@ link pept head - PHE tail + PTR end link pept head - PHE tail + TYS end link pept head - PHE tail + HYP end link pept head - PHE tail + DDZ end +link pept head - PHE tail + PNS end +link pept head - PHE tail + QSR end link pctn head - PHE tail + CTN end +link pept head - PHE tail + NME end { peptide linkages for HIS } link pept head - HIS tail + ALA end @@ -804,7 +852,10 @@ link pept head - HIS tail + PTR end link pept head - HIS tail + TYS end link pept head - HIS tail + HYP end link pept head - HIS tail + DDZ end +link pept head - HIS tail + PNS end +link pept head - HIS tail + QSR end link pctn head - HIS tail + CTN end +link pept head - HIS tail + NME end { peptide linkages for NEP } link pept head - NEP tail + ALA end @@ -848,7 +899,10 @@ link pept head - NEP tail + PTR end link pept head - NEP tail + TYS end link pept head - NEP tail + HYP end link pept head - NEP tail + DDZ end +link pept head - NEP tail + PNS end +link pept head - NEP tail + QSR end link pctn head - NEP tail + CTN end +link pept head - NEP tail + NME end { peptide linkages for ILE } link pept head - ILE tail + ALA end @@ -892,7 +946,10 @@ link pept head - ILE tail + PTR end link pept head - ILE tail + TYS end link pept head - ILE tail + HYP end link pept head - ILE tail + DDZ end +link pept head - ILE tail + PNS end +link pept head - ILE tail + QSR end link pctn head - ILE tail + CTN end +link pept head - ILE tail + NME end { peptide linkages for LYS } link pept head - LYS tail + ALA end @@ -936,7 +993,10 @@ link pept head - LYS tail + PTR end link pept head - LYS tail + TYS end link pept head - LYS tail + HYP end link pept head - LYS tail + DDZ end +link pept head - LYS tail + PNS end +link pept head - LYS tail + QSR end link pctn head - LYS tail + CTN end +link pept head - LYS tail + NME end { peptide linkages for ALY } link pept head - ALY tail + ALA end @@ -980,7 +1040,10 @@ link pept head - ALY tail + PTR end link pept head - ALY tail + TYS end link pept head - ALY tail + HYP end link pept head - ALY tail + DDZ end +link pept head - ALY tail + PNS end +link pept head - ALY tail + QSR end link pctn head - ALY tail + CTN end +link pept head - ALY tail + NME end { peptide linkages for HLY } link pept head - HLY tail + ALA end @@ -1024,7 +1087,10 @@ link pept head - HLY tail + PTR end link pept head - HLY tail + TYS end link pept head - HLY tail + HYP end link pept head - HLY tail + DDZ end +link pept head - HLY tail + PNS end +link pept head - HLY tail + QSR end link pctn head - HLY tail + CTN end +link pept head - HLY tail + NME end { peptide linkages for MLY } link pept head - MLY tail + ALA end @@ -1068,7 +1134,10 @@ link pept head - MLY tail + PTR end link pept head - MLY tail + TYS end link pept head - MLY tail + HYP end link pept head - MLY tail + DDZ end +link pept head - MLY tail + PNS end +link pept head - MLY tail + QSR end link pctn head - MLY tail + CTN end +link pept head - MLY tail + NME end { peptide linkages for MLZ } link pept head - MLZ tail + ALA end @@ -1112,7 +1181,10 @@ link pept head - MLZ tail + PTR end link pept head - MLZ tail + TYS end link pept head - MLZ tail + HYP end link pept head - MLZ tail + DDZ end +link pept head - MLZ tail + PNS end +link pept head - MLZ tail + QSR end link pctn head - MLZ tail + CTN end +link pept head - MLZ tail + NME end { peptide linkages for M3L } link pept head - M3L tail + ALA end @@ -1156,7 +1228,10 @@ link pept head - M3L tail + PTR end link pept head - M3L tail + TYS end link pept head - M3L tail + HYP end link pept head - M3L tail + DDZ end +link pept head - M3L tail + PNS end +link pept head - M3L tail + QSR end link pctn head - M3L tail + CTN end +link pept head - M3L tail + NME end { peptide linkages for LEU } link pept head - LEU tail + ALA end @@ -1200,7 +1275,10 @@ link pept head - LEU tail + PTR end link pept head - LEU tail + TYS end link pept head - LEU tail + HYP end link pept head - LEU tail + DDZ end +link pept head - LEU tail + PNS end +link pept head - LEU tail + QSR end link pctn head - LEU tail + CTN end +link pept head - LEU tail + NME end { peptide linkages for MET } link pept head - MET tail + ALA end @@ -1243,7 +1321,10 @@ link pept head - MET tail + PTR end link pept head - MET tail + TYS end link pept head - MET tail + HYP end link pept head - MET tail + DDZ end +link pept head - MET tail + PNS end +link pept head - MET tail + QSR end link pctn head - MET tail + CTN end +link pept head - MET tail + NME end { peptide linkages for MSE } link pept head - MSE tail + ALA end @@ -1287,7 +1368,10 @@ link pept head - MSE tail + PTR end link pept head - MSE tail + TYS end link pept head - MSE tail + HYP end link pept head - MSE tail + DDZ end +link pept head - MSE tail + PNS end +link pept head - MSE tail + QSR end link pctn head - MSE tail + CTN end +link pept head - MSE tail + NME end { peptide linkages for ASN } link pept head - ASN tail + ALA end @@ -1331,7 +1415,10 @@ link pept head - ASN tail + PTR end link pept head - ASN tail + TYS end link pept head - ASN tail + HYP end link pept head - ASN tail + DDZ end +link pept head - ASN tail + PNS end +link pept head - ASN tail + QSR end link pctn head - ASN tail + CTN end +link pept head - ASN tail + NME end { peptide linkages for PRO } link pept head - PRO tail + ALA end @@ -1375,7 +1462,10 @@ link pept head - PRO tail + PTR end link pept head - PRO tail + TYS end link pept head - PRO tail + HYP end link pept head - PRO tail + DDZ end +link pept head - PRO tail + PNS end +link pept head - PRO tail + QSR end link pctn head - PRO tail + CTN end +link pept head - PRO tail + NME end { peptide linkages for GLN } link pept head - GLN tail + ALA end @@ -1419,7 +1509,10 @@ link pept head - GLN tail + PTR end link pept head - GLN tail + TYS end link pept head - GLN tail + HYP end link pept head - GLN tail + DDZ end +link pept head - GLN tail + PNS end +link pept head - GLN tail + QSR end link pctn head - GLN tail + CTN end +link pept head - GLN tail + NME end { peptide linkages for ARG } link pept head - ARG tail + ALA end @@ -1463,7 +1556,10 @@ link pept head - ARG tail + PTR end link pept head - ARG tail + TYS end link pept head - ARG tail + HYP end link pept head - ARG tail + DDZ end +link pept head - ARG tail + PNS end +link pept head - ARG tail + QSR end link pctn head - ARG tail + CTN end +link pept head - ARG tail + NME end { peptide linkages for SER } link pept head - SER tail + ALA end @@ -1507,7 +1603,10 @@ link pept head - SER tail + PTR end link pept head - SER tail + TYS end link pept head - SER tail + HYP end link pept head - SER tail + DDZ end +link pept head - SER tail + PNS end +link pept head - SER tail + QSR end link pctn head - SER tail + CTN end +link pept head - SER tail + NME end { peptide linkages for SEP } link pept head - SEP tail + ALA end @@ -1551,7 +1650,10 @@ link pept head - SEP tail + PTR end link pept head - SEP tail + TYS end link pept head - SEP tail + HYP end link pept head - SEP tail + DDZ end +link pept head - SEP tail + PNS end +link pept head - SEP tail + QSR end link pctn head - SEP tail + CTN end +link pept head - SEP tail + NME end { peptide linkages for THR } link pept head - THR tail + ALA end @@ -1595,7 +1697,10 @@ link pept head - THR tail + PTR end link pept head - THR tail + TYS end link pept head - THR tail + HYP end link pept head - THR tail + DDZ end +link pept head - THR tail + PNS end +link pept head - THR tail + QSR end link pctn head - THR tail + CTN end +link pept head - THR tail + NME end { peptide linkages for THP } link pept head - THP tail + ALA end @@ -1639,7 +1744,10 @@ link pept head - THP tail + PTR end link pept head - THP tail + TYS end link pept head - THP tail + HYP end link pept head - THP tail + DDZ end +link pept head - THP tail + PNS end +link pept head - THP tail + QSR end link pctn head - THP tail + CTN end +link pept head - THP tail + NME end { peptide linkages for TOP } link pept head - TOP tail + ALA end @@ -1683,7 +1791,10 @@ link pept head - TOP tail + PTR end link pept head - TOP tail + TYS end link pept head - TOP tail + HYP end link pept head - TOP tail + DDZ end +link pept head - TOP tail + PNS end +link pept head - TOP tail + QSR end link pctn head - TOP tail + CTN end +link pept head - TOP tail + NME end { peptide linkages for VAL } link pept head - VAL tail + ALA end @@ -1727,7 +1838,10 @@ link pept head - VAL tail + PTR end link pept head - VAL tail + TYS end link pept head - VAL tail + HYP end link pept head - VAL tail + DDZ end +link pept head - VAL tail + PNS end +link pept head - VAL tail + QSR end link pctn head - VAL tail + CTN end +link pept head - VAL tail + NME end { peptide linkages for TRP } link pept head - TRP tail + ALA end @@ -1771,7 +1885,10 @@ link pept head - TRP tail + PTR end link pept head - TRP tail + TYS end link pept head - TRP tail + HYP end link pept head - TRP tail + DDZ end +link pept head - TRP tail + PNS end +link pept head - TRP tail + QSR end link pctn head - TRP tail + CTN end +link pept head - TRP tail + NME end { peptide linkages for TYR } link pept head - TYR tail + ALA end @@ -1815,7 +1932,10 @@ link pept head - TYR tail + PTR end link pept head - TYR tail + TYS end link pept head - TYR tail + HYP end link pept head - TYR tail + DDZ end +link pept head - TYR tail + PNS end +link pept head - TYR tail + QSR end link pctn head - TYR tail + CTN end +link pept head - TYR tail + NME end { peptide linkages for TYP } link pept head - TYP tail + ALA end @@ -1859,7 +1979,10 @@ link pept head - TYP tail + PTR end link pept head - TYP tail + TYS end link pept head - TYP tail + HYP end link pept head - TYP tail + DDZ end +link pept head - TYP tail + PNS end +link pept head - TYP tail + QSR end link pctn head - TYP tail + CTN end +link pept head - TYP tail + NME end { peptide linkages for PTR - same as TYP } link pept head - PTR tail + ALA end @@ -1903,7 +2026,10 @@ link pept head - PTR tail + PTR end link pept head - PTR tail + TYS end link pept head - PTR tail + HYP end link pept head - PTR tail + DDZ end +link pept head - PTR tail + PNS end +link pept head - PTR tail + QSR end link pctn head - PTR tail + CTN end +link pept head - PTR tail + NME end { peptide linkages for TYS } link pept head - TYS tail + ALA end @@ -1947,7 +2073,10 @@ link pept head - TYS tail + PTR end link pept head - TYS tail + TYS end link pept head - TYS tail + HYP end link pept head - TYS tail + DDZ end +link pept head - TYS tail + PNS end +link pept head - TYS tail + QSR end link pctn head - TYS tail + CTN end +link pept head - TYS tail + NME end { peptide linkages for HYP } link pept head - HYP tail + ALA end @@ -1991,6 +2120,8 @@ link pept head - HYP tail + PTR end link pept head - HYP tail + TYS end link pept head - HYP tail + HYP end link pept head - HYP tail + DDZ end +link pept head - HYP tail + QSR end +link pept head - HYP tail + PNS end { peptide linkages for DDZ } link pept head - DDZ tail + ALA end @@ -2034,7 +2165,107 @@ link pept head - DDZ tail + PTR end link pept head - DDZ tail + TYS end link pept head - DDZ tail + HYP end link pept head - DDZ tail + DDZ end +link pept head - DDZ tail + PNS end +link pept head - DDZ tail + QSR end link pctn head - DDZ tail + CTN end +link pept head - DDZ tail + NME end + +{ peptide linkages for PNS } +link pept head - PNS tail + ALA end +link pept head - PNS tail + CYS end +link pept head - PNS tail + CFE end +link pept head - PNS tail + CYM end +link pept head - PNS tail + CYF end +link pept head - PNS tail + CYC end +link pept head - PNS tail + CSP end +link pept head - PNS tail + ASP end +link pept head - PNS tail + ASH end +link pept head - PNS tail + GLU end +link pept head - PNS tail + GLH end +link pept head - PNS tail + PHE end +link pept head - PNS tail + HIS end +link pept head - PNS tail + NEP end +link pept head - PNS tail + ILE end +link pept head - PNS tail + LYS end +link pept head - PNS tail + ALY end +link pept head - PNS tail + HLY end +link pept head - PNS tail + MLY end +link pept head - PNS tail + MLZ end +link pept head - PNS tail + M3L end +link pept head - PNS tail + LEU end +link pept head - PNS tail + MET end +link pept head - PNS tail + MSE end +link pept head - PNS tail + ASN end +link pept head - PNS tail + PRO end +link pept head - PNS tail + GLN end +link pept head - PNS tail + ARG end +link pept head - PNS tail + SER end +link pept head - PNS tail + SEP end +link pept head - PNS tail + THR end +link pept head - PNS tail + THP end +link pept head - PNS tail + TOP end +link pept head - PNS tail + VAL end +link pept head - PNS tail + TRP end +link pept head - PNS tail + TYR end +link pept head - PNS tail + TYP end +link pept head - PNS tail + PTR end +link pept head - PNS tail + TYS end +link pept head - PNS tail + HYP end +link pept head - PNS tail + DDZ end +link pept head - PNS tail + PNS end +link pept head - PNS tail + QSR end +link pctn head - PNS tail + CTN end +link pept head - PNS tail + NME end + + { peptide linkages for QSR } +link pept head - QSR tail + ALA end +link pept head - QSR tail + CYS end +link pept head - QSR tail + CFE end +link pept head - QSR tail + CYM end +link pept head - QSR tail + CYF end +link pept head - QSR tail + CYC end +link pept head - QSR tail + CSP end +link pept head - QSR tail + ASP end +link pept head - QSR tail + ASH end +link pept head - QSR tail + GLU end +link pept head - QSR tail + GLH end +link pept head - QSR tail + PHE end +link pept head - QSR tail + HIS end +link pept head - QSR tail + NEP end +link pept head - QSR tail + ILE end +link pept head - QSR tail + LYS end +link pept head - QSR tail + ALY end +link pept head - QSR tail + HLY end +link pept head - QSR tail + MLY end +link pept head - QSR tail + MLZ end +link pept head - QSR tail + M3L end +link pept head - QSR tail + LEU end +link pept head - QSR tail + MET end +link pept head - QSR tail + MSE end +link pept head - QSR tail + ASN end +link pept head - QSR tail + PRO end +link pept head - QSR tail + GLN end +link pept head - QSR tail + ARG end +link pept head - QSR tail + SER end +link pept head - QSR tail + SEP end +link pept head - QSR tail + THR end +link pept head - QSR tail + THP end +link pept head - QSR tail + TOP end +link pept head - QSR tail + VAL end +link pept head - QSR tail + TRP end +link pept head - QSR tail + TYR end +link pept head - QSR tail + TYP end +link pept head - QSR tail + PTR end +link pept head - QSR tail + TYS end +link pept head - QSR tail + HYP end +link pept head - QSR tail + DDZ end +link pept head - QSR tail + PNS end +link pept head - QSR tail + QSR end +link pctn head - QSR tail + CTN end +link pept head - QSR tail + NME end + +first ACET tail + ACE end + set message=$old_message echo=$old_echo end diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/protein-allhdg5-4.link b/src/haddock/cns/toppar/protein-allhdg5-4.link similarity index 100% rename from src/haddock/modules/topology/topoaa/cns/toppar/protein-allhdg5-4.link rename to src/haddock/cns/toppar/protein-allhdg5-4.link diff --git a/src/haddock/cns/toppar/protein-allhdg5-4.param b/src/haddock/cns/toppar/protein-allhdg5-4.param index ad41a965b..79a9a13c1 100644 --- a/src/haddock/cns/toppar/protein-allhdg5-4.param +++ b/src/haddock/cns/toppar/protein-allhdg5-4.param @@ -7,7 +7,7 @@ remark simulated annealing. remark Original author: Michael Nilges, EMBL Heidelberg remark Modifications: Mark A. Williams, UCL London remark Several modifications for HADDOCK: Alexandre Bonvin, Utrecht Uni -remark Last modification 27-02-2014 +remark Last modification 06-02-2021 set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) set message=off echo=off end @@ -138,7 +138,6 @@ checkversion 1.3 DIHEdral NC2 CH2E CH2E CH2E 1.000 3 0.0000 DIHEdral CH3E NC2 CH2E CH2E 1.000 3 180.0000 - BOND C CH1E 1000.000 {sd= 0.001} 1.525 BOND C CH2E 1000.000 {sd= 0.001} 1.516 BOND C CH3E 1000.000 {sd= 0.001} 1.507 ! added EAB @@ -199,6 +198,7 @@ checkversion 1.3 BOND CH3E HA 1000.000 {sd= 0.001} 1.080 BOND CH3E SM 1000.000 {sd= 0.001} 1.791 BOND CH3E SE 1000.000 {sd= 0.001} 1.791 ! for MSE + BOND CH3E NH1 1000.000 {sd= 0.001} 1.430 ! for NME BOND CR1E CR1E 1000.000 {sd= 0.001} 1.382 BOND CR1E CR1W 1000.000 {sd= 0.001} 1.400 BOND CR1E CW 1000.000 {sd= 0.001} 1.398 @@ -211,6 +211,7 @@ checkversion 1.3 BOND CR1H NH1 1000.000 {sd= 0.001} 1.374 BOND CR1H NR 1000.000 {sd= 0.001} 1.374 BOND CR1W CR1W 1000.000 {sd= 0.001} 1.368 + BOND CR1W CY2 1000.000 {sd= 0.001} 1.379 BOND CR1W CW 1000.000 {sd= 0.001} 1.393 BOND CR1W HA 1000.000 {sd= 0.001} 1.080 BOND CRH HA 1000.000 {sd= 0.001} 1.080 @@ -218,7 +219,7 @@ checkversion 1.3 BOND CRH NR 1000.000 {sd= 0.001} 1.319 BOND CRHH HA 1000.000 {sd= 0.001} 1.080 BOND CRHH NH1 1000.000 {sd= 0.001} 1.321 - BOND CRHH NR 1000.000 {sd= 0.001} 1.321 + BOND CRHH NR 1000.000 {sd= 0.001} 1.321 BOND CW CW 1000.000 {sd= 0.001} 1.409 BOND CW NH1 1000.000 {sd= 0.001} 1.370 BOND CY2 OH1 1000.000 {sd= 0.001} 1.376 @@ -228,7 +229,6 @@ checkversion 1.3 BOND H NH2 1000.000 {sd= 0.001} 0.980 BOND H OH1 1000.000 {sd= 0.001} 0.960 BOND H SH1E 1000.000 {sd= 0.001} 1.325 ! from CHARMM22 - BOND HC NC2 1000.000 {sd= 0.001} 1.000 BOND HC NH3 1000.000 {sd= 0.001} 1.040 BOND S S 1000.000 {sd= 0.001} 2.030 BOND CCIS CH1E 1000.000 {sd= 0.001} 1.525 ! CCIS is for cis peptide bond @@ -344,6 +344,7 @@ eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 ANGLe C NC2 HC 500.00 {sd= 0.031} 119.9992 ANGLe C NH1 CH1E 500.00 {sd= 0.031} 121.6541 ANGLe C NH1 CH2E 500.00 {sd= 0.031} 124.1226 + ANGLe C NH1 CH3E 500.00 {sd= 0.031} 124.1226 ! for NME ANGLe C NH1 CH2G 500.00 {sd= 0.031} 120.5859 ANGLe C NH1 H 500.00 {sd= 0.031} 119.2489 ANGLe C NH2 H 500.00 {sd= 0.031} 118.1853 @@ -362,6 +363,7 @@ eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 ANGLe C5 NH1 H 500.00 {sd= 0.031} 126.0497 ANGLe C5 NR CRH 500.00 {sd= 0.031} 105.7163 ANGLe C5W CH2E CH1E 500.00 {sd= 0.031} 113.5788 + ANGLe C5W CH2E CH2E 500.00 {sd= 0.031} 113.5788 ANGLe C5W CH2E HA 500.00 {sd= 0.031} 108.1831 ANGLe C5W CR1E HA 500.00 {sd= 0.031} 124.5037 ANGLe C5W CR1E NH1 500.00 {sd= 0.031} 110.0962 @@ -475,7 +477,6 @@ eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 ANGLe CH2G C OC 500.00 {sd= 0.031} 118.4971 ANGLe CH2G NH1 H 500.00 {sd= 0.031} 119.7297 ANGLe CH2G NH3 HC 500.00 {sd= 0.031} 109.4688 - ANGLe CH2P CH2E HA 500.00 {sd= 0.031} 111.1127 ANGLe CH2P CH2P HA 500.00 {sd= 0.031} 110.3818 ANGLe CH2P CH1P OH1 500.00 {sd= 0.031} 110.3818 ANGLe CH2P CH1P OHP 500.00 {sd= 0.031} 110.3818 @@ -505,12 +506,15 @@ eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 ANGLe CR1E CR1E CW 500.00 {sd= 0.031} 118.6734 ANGLe CR1E CR1E CY 500.00 {sd= 0.031} 121.1348 ANGLe CR1E CR1E CY2 500.00 {sd= 0.031} 119.6224 + ANGLe CR1E CR1W CY2 500.00 {sd= 0.031} 119.6224 + ANGLe CR1E CR1E CY2 500.00 {sd= 0.031} 119.6224 ANGLe CR1E CR1E HA 500.00 {sd= 0.031} 119.9433 ANGLe CR1E CR1W CR1W 500.00 {sd= 0.031} 121.4832 ANGLe CR1E CR1W HA 500.00 {sd= 0.031} 118.7598 ANGLe CR1E CW CW 500.00 {sd= 0.031} 118.8347 ANGLe CR1E CY CR1E 500.00 {sd= 0.031} 118.1392 ANGLe CR1E CY2 CR1E 500.00 {sd= 0.031} 120.3463 + ANGLe CR1E CY2 CR1W 500.00 {sd= 0.031} 120.3463 ANGLe CR1E CY2 OH1 500.00 {sd= 0.031} 119.8269 ANGLe CR1E CY2 OHP 500.00 {sd= 0.031} 119.8269 ANGLe CR1E CY2 OUF 500.00 {sd= 0.031} 119.8269 @@ -524,12 +528,15 @@ eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 ANGLe CR1H NH1 H 500.00 {sd= 0.031} 125.5054 ANGLe CR1W CR1E HA 500.00 {sd= 0.031} 119.1706 ANGLe CR1W CR1W CW 500.00 {sd= 0.031} 117.4515 + ANGLe CR1W CR1W CY2 500.00 {sd= 0.031} 119.6224 ANGLe CR1W CR1W HA 500.00 {sd= 0.031} 120.2616 ANGLe CR1W CW CW 500.00 {sd= 0.031} 122.4059 ANGLe CR1W CW NH1 500.00 {sd= 0.031} 130.1860 + ANGLe CR1W CY2 OH1 500.00 {sd= 0.031} 119.8269 ANGLe CRH NH1 H 500.00 {sd= 0.031} 126.0322 ANGLe CRHH NH1 H 500.00 {sd= 0.031} 125.1896 ANGLe CRHH NR H 500.00 {sd= 0.031} 125.1896 + ANGLe CW CR1E CY2 500.00 {sd= 0.031} 119.6224 ANGLe CW CR1E HA 500.00 {sd= 0.031} 121.0317 ANGLe CW CR1W HA 500.00 {sd= 0.031} 121.7822 ANGLe CW CW NH1 500.00 {sd= 0.031} 107.4081 @@ -537,6 +544,7 @@ eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 ANGLe CY CH2E HA 500.00 {sd= 0.031} 108.0910 ANGLe CY CR1E HA 500.00 {sd= 0.031} 119.1931 ANGLe CY2 CR1E HA 500.00 {sd= 0.031} 120.3261 + ANGLe CY2 CR1W HA 500.00 {sd= 0.031} 118.7598 ANGLe CY2 OH1 H 500.00 {sd= 0.031} 109.4984 ANGLe CY2 OHP PP 500.00 {sd= 0.031} 120.0000 ANGLe CY2 OUF SUF 500.00 {sd= 0.031} 120.0000 @@ -569,6 +577,7 @@ eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 ANGLe HA CH3E HA 500.00 {sd= 0.031} 109.4703 ANGLe HA CH3E SM 500.00 {sd= 0.031} 109.4700 ANGLe HA CH3E SE 500.00 {sd= 0.031} 109.4700 ! for MSE + ANGLe HA CH3E NH1 500.00 {sd= 0.031} 120.7000 ! for NME ANGLe HA CR1E NH1 500.00 {sd= 0.031} 125.8803 ANGLe HA CR1E NR 500.00 {sd= 0.031} 125.1878 ANGLe HA CR1H NH1 500.00 {sd= 0.031} 126.4359 @@ -623,6 +632,7 @@ eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 ANGLe CH2G CCIS NH1 500.00 {sd= 0.031} 116.3225 ANGLe CH2G CCIS O 500.00 {sd= 0.031} 120.6203 ANGLe CH2G CCIS OC 500.00 {sd= 0.031} 118.4971 + ANGLe CH3E NH1 H 500.00 {sd= 0.031} 117.1000 ! for NME ANGLe N CCIS O 500.00 {sd= 0.031} 122.0016 ANGLe NC2 CCIS NC2 500.00 {sd= 0.031} 119.7933 ANGLe NC2 CCIS NH1 500.00 {sd= 0.031} 120.1034 @@ -654,6 +664,7 @@ eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 ANGLE OR3 CD28 HD29 500.00 109.500 ANGLE OR3 CD28 CD29 500.00 109.500 + ! Residue PNS eval ($pd_v=$pd_x* 760.0) ANGLE P O3P CD28 $pd_v 120.000 eval ($pd_v=$pd_x* 720.0) ANGLE O3P CD28 HD28 $pd_v 109.500 @@ -769,6 +780,7 @@ eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 IMPRoper HA HA C HA 500.00 {sd= 0.031} 0 -70.4459 !EAB IMPRoper C CH1E O NH2 500.00 {sd= 0.031} 0 0.0124 IMPRoper C CH2E O NH2 500.00 {sd= 0.031} 0 0.0124 + IMPRoper C CH3E O NH2 500.00 {sd= 0.031} 0 0.0124 IMPRoper C CH2E OC OC 500.00 {sd= 0.031} 0 -0.0137 IMPRoper C CH2E OC OH1 500.00 {sd= 0.031} 0 -0.0137 IMPRoper C CH2G OC OC 500.00 {sd= 0.031} 0 0.0223 @@ -789,7 +801,9 @@ eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 IMPRoper C5 NH1 CRHH NR 500.00 {sd= 0.031} 0 -0.0660 IMPRoper C5 NR CRH NH1 500.00 {sd= 0.031} 0 0.0250 IMPRoper C5W CH1E HA HA 500.00 {sd= 0.031} 0 -70.0142 + IMPRoper C5W CH2E HA HA 500.00 {sd= 0.031} 0 -70.0142 IMPRoper C5W CW CR1E CR1E 500.00 {sd= 0.031} 0 -179.9506 + IMPRoper C5W CW CR1E CY2 500.00 {sd= 0.031} 0 -179.9506 IMPRoper C5W CW CW CR1W 500.00 {sd= 0.031} 0 179.9618 IMPRoper CF CH1E HA HA 500.00 {sd= 0.031} 0 -70.0169 IMPRoper CF CR1E CR1E CR1E 500.00 {sd= 0.031} 0 0.0069 @@ -807,6 +821,9 @@ eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 IMPRoper CH2E C NH1 CH2G 500.00 {sd= 0.031} 0 -179.9916 !for iso-peptidebond with GLY (AB 2015-10) IMPRoper CH1E C NH1 CH1E 500.00 {sd= 0.031} 0 -180.0067 IMPRoper CH1E C NH1 CH2E 500.00 {sd= 0.031} 0 -180.0067 + IMPRoper CH1E C NH1 CH3E 500.00 {sd= 0.031} 0 -180.0067 ! for NME + IMPRoper HA HA CH3E NH1 500.00 {sd= 0.031} 0 35.2640 ! for NME + IMPRoper CH2G C NH1 CH3E 500.00 {sd= 0.031} 0 -180.0067 ! for NME IMPRoper CH1E C NH1 CH2G 500.00 {sd= 0.031} 0 -180.0018 IMPRoper CH1E C NH2 H 500.00 {sd= 0.031} 0 0.0000 !c IMPRoper CH1E C NH1 H 500.00 {sd= 0.031} 0 0.0000 !c @@ -820,16 +837,21 @@ eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 IMPRoper CH1E CH1E HA HA 500.00 {sd= 0.031} 0 -69.6639 IMPRoper CH1P CH1E HA HA 500.00 {sd= 0.031} 0 -69.6639 IMPRoper CH2E C N HA 500.00 {sd= 0.031} 0 67.7957 + IMPRoper CH2E C NH1 H 500.00 {sd= 0.031} 0 0.0000 !c IMPRoper CH2E N C HA 500.00 {sd= 0.031} 0 67.7957 ! d-amino acid IMPRoper CH2E CCIS N HA 500.00 {sd= 0.031} 0 67.7957 ! cis pept IMPRoper CH2E N CCIS HA 500.00 {sd= 0.031} 0 67.7957 ! cis pept IMPRoper CH2E C NH1 HA 500.00 {sd= 0.031} 0 66.1640 ! d-amino acid IMPRoper CH2E NH1 C HA 500.00 {sd= 0.031} 0 66.1640 + IMPRoper CH2E NH1 HA HA 500.00 {sd= 0.031} 0 -70.8745 + IMPRoper CH2E C NH1 HA 500.00 {sd= 0.031} 0 66.1640 IMPRoper CH2E C NH1 CH1E 500.00 {sd= 0.031} 0 -180.0067 + IMPRoper CH2E C NH1 CH2E 500.00 {sd= 0.031} 0 -180.0067 IMPRoper CH2E NH1 C CH1E 500.00 {sd= 0.031} 0 -180.0067 ! d-amino acid IMPRoper CH2E CCIS NH1 HA 500.00 {sd= 0.031} 0 66.1640 IMPRoper CH2E NH1 CCIS HA 500.00 {sd= 0.031} 0 66.1640 ! d-amino acid IMPRoper CH2E C NH2 H 500.00 {sd= 0.031} 0 0.0000 + IMPRoper CH2E H C NH2 500.00 {sd= 0.031} 0 0.0032 IMPRoper CH2E C NH3 HA 500.00 {sd= 0.031} 0 66.3265 IMPRoper CH2E NH3 C HA 500.00 {sd= 0.031} 0 66.3265 IMPRoper CH2E C5W CW CW 500.00 {sd= 0.031} 0 179.9679 @@ -881,11 +903,13 @@ eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 IMPRoper CR1E CR1E CR1E CR1E 500.00 {sd= 0.031} 0 -0.0034 IMPRoper CR1E CR1E CR1E HA 500.00 {sd= 0.031} 0 179.9935 IMPRoper CR1E CR1E CR1W CR1W 500.00 {sd= 0.031} 0 -0.0413 + IMPRoper CR1E CY2 CR1W CR1W 500.00 {sd= 0.031} 0 -0.0413 IMPRoper CR1E CR1E CR1W HA 500.00 {sd= 0.031} 0 -179.9535 IMPRoper CR1E CR1E CW CW 500.00 {sd= 0.031} 0 -0.0109 IMPRoper CR1E CR1E CY CR1E 500.00 {sd= 0.031} 0 0.0135 IMPRoper CR1E CR1E CY2 CR1E 500.00 {sd= 0.031} 0 0.0133 IMPRoper CR1E CR1E CY2 OH1 500.00 {sd= 0.031} 0 -179.9788 + IMPRoper CR1W CR1W CY2 OH1 500.00 {sd= 0.031} 0 -179.9788 IMPRoper CR1E CR1E CY2 OHP 500.00 {sd= 0.031} 0 -179.9788 IMPRoper CR1E CR1E CY2 OUF 500.00 {sd= 0.031} 0 -179.9788 IMPRoper CR1E CR1W CR1W CW 500.00 {sd= 0.031} 0 0.0360 @@ -894,6 +918,7 @@ eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 IMPRoper CR1E CW CW NH1 500.00 {sd= 0.031} 0 -179.9720 IMPRoper CR1E CY CR1E HA 500.00 {sd= 0.031} 0 -179.9985 IMPRoper CR1E CY2 CR1E HA 500.00 {sd= 0.031} 0 179.9891 + IMPRoper CR1E CY2 CR1W HA 500.00 {sd= 0.031} 0 179.9891 IMPRoper CR1E NH1 C5 HA 500.00 {sd= 0.031} 0 -0.0175 IMPRoper CR1E NH1 CRH NR 500.00 {sd= 0.031} 0 -0.0206 IMPRoper CR1E NH1 CW CR1W 500.00 {sd= 0.031} 0 -179.9685 @@ -906,27 +931,35 @@ eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 IMPRoper CR1H NH1 CRHH NH1 500.00 {sd= 0.031} 0 0.0534 IMPRoper CR1H NR CRHH NH1 500.00 {sd= 0.031} 0 0.0534 IMPRoper CR1W CR1E CR1E CW 500.00 {sd= 0.031} 0 0.0275 + IMPRoper CR1W CY2 CR1E CW 500.00 {sd= 0.031} 0 0.0275 IMPRoper CR1W CR1E CR1E HA 500.00 {sd= 0.031} 0 -179.9902 IMPRoper CR1W CR1W CR1E HA 500.00 {sd= 0.031} 0 179.9587 IMPRoper CR1W CR1W CW CW 500.00 {sd= 0.031} 0 -0.0194 IMPRoper CR1W CR1W CW NH1 500.00 {sd= 0.031} 0 179.9546 + IMPRoper CR1W CY2 CR1E HA 500.00 {sd= 0.031} 0 179.9891 + IMPRoper CR1W CR1W CY2 OH1 500.00 {sd= 0.031} 0 -179.9788 IMPRoper CRH NH1 NR HA 500.00 {sd= 0.031} 0 0.0429 IMPRoper CRH NR NH1 HA 500.00 {sd= 0.031} 0 -0.0123 IMPRoper CRHH NH1 NH1 HA 500.00 {sd= 0.031} 0 0.0414 IMPRoper CRHH NH1 NR HA 500.00 {sd= 0.031} 0 0.0414 + IMPRoper CW CW CR1E CY2 500.00 {sd= 0.031} 0 0.0275 IMPRoper CW CW NH1 H 500.00 {sd= 0.031} 0 179.9788 IMPRoper CW NH1 CR1E HA 500.00 {sd= 0.031} 0 -179.9528 IMPRoper CY CH1E HA HA 500.00 {sd= 0.031} 0 -70.0662 IMPRoper CY CR1E CR1E CY2 500.00 {sd= 0.031} 0 -0.0270 IMPRoper CY CR1E CR1E HA 500.00 {sd= 0.031} 0 -179.9841 + IMPRoper CY2 CR1W CR1W CW 500.00 {sd= 0.031} 0 0.0360 IMPRoper CY2 CR1E CR1E HA 500.00 {sd= 0.031} 0 179.9517 + IMPRoper CY2 CR1W CR1W HA 500.00 {sd= 0.031} 0 179.9517 IMPRoper H C CH2E NH1 500.00 {sd= 0.031} 0 0.0051 IMPRoper H C CH3E NH1 500.00 {sd= 0.031} 0 0.0051 IMPRoper H C5 CRH NH1 500.00 {sd= 0.031} 0 0.0263 IMPRoper H CR1H CRHH NH1 500.00 {sd= 0.031} 0 0.0000 ! added for doubly protonated HIS, 1/10/12 Pieter Hendrickx IMPRoper H CR1E CRH NH1 500.00 {sd= 0.031} 0 0.0000 ! added for doubly protonated HIS, 1/10/12 Pieter Hendrickx IMPRoper H C5 CRHH NH1 500.00 {sd= 0.031} 0 0.0282 + IMPRoper H H C NH1 500.00 {sd= 0.031} 0 0.0032 IMPRoper H H C NH2 500.00 {sd= 0.031} 0 0.0032 + IMPRoper HA C NH1 CH2E 500.00 {sd= 0.031} 0 66.1640 IMPRoper HA CH1E HA HA 500.00 {sd= 0.031} 0 -66.5692 IMPRoper HA CH2E HA HA 500.00 {sd= 0.031} 0 -66.5934 IMPRoper HA HA CH1E OH1 500.00 {sd= 0.031} 0 -69.8494 @@ -944,7 +977,8 @@ eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 IMPRoper HA HA CH2E SE 500.00 {sd= 0.031} 0 -72.4655 ! for MSE IMPRoper HA HA CH2P N 500.00 {sd= 0.031} 0 -72.1561 IMPRoper HA HA CH1P N 500.00 {sd= 0.031} 0 -72.1561 - IMPRoper OH1 HA CH2P N 500.00 {sd= 0.031} 0 -66.1521 + IMPRoper CY CR1E CR1E HA 500.00 {sd= 0.031} 0 -179.9841 + IMPRoper O C NH1 H 500.00 {sd= 0.031} 0 -179.9841 IMPRoper OH1 HA CH1P N 500.00 {sd= 0.031} 0 -66.1521 IMPRoper OHP HA CH2P N 500.00 {sd= 0.031} 0 -66.1521 IMPRoper OHP HA CH1P N 500.00 {sd= 0.031} 0 -66.1521 @@ -1034,12 +1068,11 @@ eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 IMPRoper CH2P CCIS NH1 CH2P 500.00 0 0.0000 ! added impropers for Arg planarity to reduce chances of reaching singularity, ATB 8/12/10 -improper CH2E NH1 C NC2 500.0 0 0.0 ! omega torsion angle for ARG and to maintain proper NH1/NH2 stereochemistry -improper C NC2 NC2 NH1 500.0 0 0.0 -improper NH1 C NC2 HC 100.0 2 180.0 ! ARG -c-nh2 dihdedral angle + improper CH2E NH1 C NC2 500.0 0 0.0 ! omega torsion angle for ARG and to maintain proper NH1/NH2 stereochemistry + improper C NC2 NC2 NH1 500.0 0 0.0 + improper NH1 C NC2 HC 100.0 2 180.0 ! ARG -c-nh2 dihdedral angle ! Residue PNS - eval ($pd_v=$pd_x* 160.1) IMPR CD28 O3P HD28 HD29 $pd_v 0 35.264 eval ($pd_v=$pd_x* 160.1) IMPR CD29 CD28 CD30 CD31 $pd_v 0 35.264 eval ($pd_v=$pd_x* 160.1) IMPR CD30 CD29 HD31 HD32 $pd_v 0 35.264 @@ -1056,7 +1089,6 @@ eval ($pd_v=$pd_x* 160.1) IMPR CD43 CD42 HD44 HD45 $pd_v 0 35.264 ! Residue DRG - eval ($pd_v=$pd_x* 800.0) IMPR CHAO CHAS CHAI CHAJ $pd_v 0 0.000 eval ($pd_v=$pd_x* 800.0) IMPR CH_Y CHA OH_Y OHXT $pd_v 0 0.000 eval ($pd_v=$pd_x* 400.0) IMPR CHAS CHAC NHAQ CHAD $pd_v 0 35.264 @@ -1088,6 +1120,7 @@ eval ($pd_v=$pd_x* 400.0) IMPR NH_Y CHA HHAD HHAC $pd_v 0 35.264 DIHEdral NH1 CH1E CH2E C 2.00 3 0.0000 DIHEdral NH1 CH1E CH2E C5 2.00 3 0.0000 DIHEdral NH1 CH1E CH2E C5W 2.00 3 0.0000 + DIHEdral NH1 CH2E CH2E C5W 2.00 3 0.0000 DIHEdral NH1 CH1E CH2E CF 2.00 3 0.0000 DIHEdral NH1 CH1E CH2E CH1E 2.00 3 0.0000 DIHEdral NH1 CH1E CH2E CH2E 2.00 3 0.0000 @@ -1124,6 +1157,7 @@ eval ($pd_v=$pd_x* 400.0) IMPR NH_Y CHA HHAD HHAC $pd_v 0 35.264 ! CR3-CR2 (Planar) sidechain dihedrals (modified 09-MAR-00) DIHEdral CR1E C5W CH2E CH1E 1.00 2 0.0000 !Trp + DIHEdral CW C5W CH2E CH2E 1.00 2 0.0000 !Qsr DIHEdral CR1E CF CH2E CH1E 1.00 2 0.0000 !Phe DIHEdral NH1 C5 CH2E CH1E 0.60 1 0.0000 !His DIHEdral CR1H C5 CH2E CH1E 0.80 2 0.0000 !His @@ -1131,6 +1165,7 @@ eval ($pd_v=$pd_x* 400.0) IMPR NH_Y CHA HHAD HHAC $pd_v 0 35.264 DIHEdral CR1E C5 CH2E CH1E 0.80 2 0.0000 !His DIHEdral CH1E CH2E CY CR1E 1.00 2 0.0000 !Tyr DIHEDral CR1E CY2 OH1 H 2.00 2 90.000 !Tyr + DIHEDral CR1W CY2 OH1 H 2.00 2 90.000 !Qsr DIHEDral CR1E CY2 OHP PP 2.00 2 90.000 !Ptr,Typ DIHEDral CR1E CY2 OUF SUF 2.00 2 90.000 !Tys DIHEdral CH2E CH2E NH1 C 2.00 1 0.0000 !Arg @@ -1150,6 +1185,9 @@ eval ($pd_v=$pd_x* 400.0) IMPR NH_Y CHA HHAD HHAC $pd_v 0 35.264 DIHEdral HA CH3E SM CH2E 1.00 3 0.0000 !Met DIHEdral HA CH3E SE CH2E 1.00 3 0.0000 !MSE + ! added by M. Reau 01-06-21 + DIHEdral HA CH3E NH1 H 1.00 3 0.0000 !NME + ! added by Aart Nederveen July 3 2003 DIHEdral HA CH3E CH1E CCIS 1.00 3 0.0000 !Ala @@ -1781,6 +1819,7 @@ END NONBonded SF 0.250 3.550 0.031 3.550 !same as other S NONBonded FS 0.010 2.270 0.010 2.270 !taken from FE + NBFIX H H 14.013 1.67074 14.013 1.67074 NBFIX H HA 277.278 4.07473 277.278 4.07473 NBFIX H HC 14.013 1.67074 14.013 1.67074 @@ -1924,15 +1963,15 @@ END NBFIx H NR 44.200 1.000 44.200 1.000 NBFIx H O 44.200 1.000 44.200 1.000 NBFIx H OC 44.200 1.000 44.200 1.000 - NBFIx H OH1 44.200 1.000 44.200 1.000 + NBFIx H OH1 44.200 1.000 44.200 1.000 NBFIx HC NR 44.200 1.000 44.200 1.000 NBFIx HC O 44.200 1.000 44.200 1.000 NBFIx HC OC 44.200 1.000 44.200 1.000 - NBFIx HC OH1 44.200 1.000 44.200 1.000 + NBFIx HC OH1 44.200 1.000 44.200 1.000 end if -!------------------------------------------------------------------ set message=$old_message echo=$old_echo end + diff --git a/src/haddock/cns/toppar/protein-allhdg5-4.top b/src/haddock/cns/toppar/protein-allhdg5-4.top index 48a13f98f..509b9f411 100644 --- a/src/haddock/cns/toppar/protein-allhdg5-4.top +++ b/src/haddock/cns/toppar/protein-allhdg5-4.top @@ -34,86 +34,90 @@ checkversion 1.3 !***********************************************************************! ! History: ! HADDOCK2.2, additions for CFE (CYS with iron cluster) -! CNS v1.3, revision 7, 1-10-2012, added improper NE2 CE1 CD2 HE2 for HIS residue +! CNS v1.3, revision 7, 1-10-2012, added IMPRoper NE2 CE1 CD2 HE2 for HIS residue ! CNS V1.3, revision 7, 11-08-2011, changed changes in CYF residue for CB and SG ! CNS v1.3, revision 6, 8-19-2011, added MSE residue -! CNS v1.3, revision 2, 12-Aug-10, modified impropers to maintain Arg planarity, proper stereochemical NH1, NH2 assignments without causing singularities. +! CNS v1.3, revision 2, 12-Aug-10, modified IMPRopers to maintain Arg planarity, proper stereochemical NH1, NH2 assignments without causing singularities. ! CNS v1.3 (27-Feb-10): changed OT1, OT2 to O, OXT, respectively ! version 5.3 (13-Feb-02) : merged UCL version with EMBL version -! version UCL (07-JUL-01) : added new MULT disulphide/sidechain COO dihedral parameters -! version UCL (03-JUL-01) : added new MULT phi/psi dihedral related parameters -! version UCL (14-MAR-00) : modified peptide bond parameters for flexible omega -! version UCL (12-MAR-00) : added C and N terminus and disulphide dihedrals +! version UCL (07-JUL-01) : added new MULT disulphide/sidechain COO DIHEdral parameters +! version UCL (03-JUL-01) : added new MULT phi/psi DIHEdral related parameters +! version UCL (14-MAR-00) : modified peptide BOND parameters for flexible omega +! version UCL (12-MAR-00) : added C and N terminus and disulphide DIHEdrals ! version UCL (09-MAR-00) : TYR O-H planarity & LYS NH3 stagger -! & HIS dihedrals modified +! & HIS DIHEdrals modified ! version 5.2 (18-Jun-99) : new cis peptide patch -! version 4.03 (04-APR-99) : THR CB atom type corrected -! version 4.02 (17-DEC-97) : Histidine hbond acceptor/donor corrected +! version 4.03 (04-APR-99) : THR CB ATOM TYPE corrected +! version 4.02 (17-DEC-97) : Histidine hBOND acceptor/donor corrected ! version 4.01 (29-Jul-96) : all covalent parameters -! version 4.00 (19-Jul-96) : all atom types from CSDX implemented +! version 4.00 (19-Jul-96) : all ATOM TYPEs from CSDX implemented ! version 3.00 (24-Oct-95) : mapped CSDX parmameters on parallhdg, ! no changes in topallhdg ! previous modifications: ! proline residue modified, puckering enforced (MN) -! added hbond acceptor and donor definitions for analysis (MN) +! added hBOND acceptor and donor definitions for analysis (MN) ! all references to internal coordinates (IC's) removed (MN) -! added stereospecific impropers for all pro-chiral centers (ATB, JK) -! all dihedrals defining planarity converted to impropers (MN, PK) -! additional impropers at planar centers (MN) +! added stereospecific IMPRopers for all pro-chiral centers (ATB, JK) +! all DIHEdrals defining planarity converted to IMPRopers (MN, PK) +! additional IMPRopers at planar centers (MN) !***********************************************************************! autogenerate - angles=true - dihedrals=false -end - -mass DD 100.000 -mass H 1.008 -mass HC 1.008 -mass HA 1.008 -mass C 12.011 -mass CCIS 12.011 -mass CH1E 12.011 -mass CH2E 12.011 -mass CH3E 12.011 -mass CH2G 12.011 -mass CH1P 12.011 -mass CH2P 12.011 -mass C5W 12.011 -mass CW 12.011 - -mass CR1E 12.011 -mass C5 12.011 -mass CRH 12.011 -mass CR1H 12.011 -mass CR1W 12.011 -mass CRHH 12.011 -mass CF 12.011 -mass CY 12.011 -mass CY2 12.011 -mass N 14.007 -mass NR 14.007 -mass NH1 14.007 -mass NH2 14.007 -mass NH3 14.007 -mass NC2 14.007 -mass NC3 14.007 -mass NC4 14.007 -mass O 15.999 -mass OP1 15.999 -mass OR3 15.999 -mass OC 15.999 -mass OH1 15.999 -mass OHP 15.999 -mass OUF 15.999 -mass PP 30.97400 -mass SH1E 32.060 -mass SM 32.060 -mass S 32.060 -mass SF 32.060 -mass SUF 32.060 -mass FS 55.847 ! iron (for CFE - iron sulfur cluster) -mass SE 78.960 ! selenium (for MSE) + ANGLes=true + DIHEdrals=false +end + +MASS DD 100.000 +MASS H 1.008 +MASS HC 1.008 +MASS HA 1.008 +MASS C 12.011 +MASS CCIS 12.011 +MASS CH1E 12.011 +MASS CH2E 12.011 +MASS CH3E 12.011 +MASS CH2G 12.011 +MASS CH1P 12.011 +MASS CH2P 12.011 +MASS C5W 12.011 +MASS CW 12.011 + +MASS CR1E 12.011 +MASS C5 12.011 +MASS CRH 12.011 +MASS CR1H 12.011 +MASS CR1W 12.011 +MASS CRHH 12.011 +MASS CF 12.011 +MASS CY 12.011 +MASS CY2 12.011 +MASS N 14.007 +MASS NR 14.007 +MASS NH1 14.007 +MASS NH2 14.007 +MASS NH3 14.007 +MASS NC2 14.007 +MASS NC3 14.007 +MASS NC4 14.007 +MASS O 15.999 +MASS OP1 15.999 +MASS OR3 15.999 +MASS OC 15.999 +MASS OH1 15.999 +MASS OHP 15.999 +MASS OUF 15.999 +MASS PP 30.97400 +MASS SH1E 32.060 +MASS SH1C 32.060 +MASS SM 32.060 +MASS S 32.060 +MASS SF 32.060 +MASS SG 32.060 +MASS SUF 32.060 +MASS FS 55.847 ! iron (for CFE - iron sulfur cluster) +MASS SE 78.960 ! selenium (for MSE) + +MASS DUM 100.0 ! dummy particle MASS CHAC 15.0350 ! equivalent to CH3 MASS CHAS 12.0110 ! equivalent to CH0 @@ -182,36 +186,36 @@ MASS HD47 1.0080 ! equivalent to H residue CYM GROUP - ATOM CAC TYPE= CHAC CHARGE= 0.000 END - ATOM CAS TYPE= CHAS CHARGE= 0.000 END - ATOM CAD TYPE= CHAD CHARGE= 0.000 END - ATOM NAQ TYPE= NHAQ CHARGE= 0.265 END - ATOM OAH TYPE= OHAH CHARGE=-0.700 END - ATOM HAA TYPE= HHAA CHARGE= 0.435 END - ATOM CAR TYPE= CHAR CHARGE= 0.000 END - ATOM CAA TYPE= CHAA CHARGE= 0.000 END - ATOM CAB TYPE= CHAB CHARGE= 0.000 END - ATOM CAI TYPE= CHAI CHARGE= 0.000 END - ATOM CAO TYPE= CHAO CHARGE= 0.000 END - ATOM CAJ TYPE= CHAJ CHARGE= 0.080 END - ATOM SAL TYPE= SHAL CHARGE=-0.080 END - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.080 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom SG type=S charge=-0.080 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB SG bond SG HG - bond CA C - bond C O + ATOM CAC TYPE= CHAC CHARge= 0.000 END + ATOM CAS TYPE= CHAS CHARge= 0.000 END + ATOM CAD TYPE= CHAD CHARge= 0.000 END + ATOM NAQ TYPE= NHAQ CHARge= 0.265 END + ATOM OAH TYPE= OHAH CHARge=-0.700 END + ATOM HAA TYPE= HHAA CHARge= 0.435 END + ATOM CAR TYPE= CHAR CHARge= 0.000 END + ATOM CAA TYPE= CHAA CHARge= 0.000 END + ATOM CAB TYPE= CHAB CHARge= 0.000 END + ATOM CAI TYPE= CHAI CHARge= 0.000 END + ATOM CAO TYPE= CHAO CHARge= 0.000 END + ATOM CAJ TYPE= CHAJ CHARge= 0.080 END + ATOM SAL TYPE= SHAL CHARge=-0.080 END + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.080 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM SG TYPE=S CHARge=-0.080 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB SG BOND SG HG + BOND CA C + BOND C O BOND CAC CAS BOND CAS CAD @@ -228,49 +232,49 @@ GROUP BOND CAJ SAL BOND SAL SG - ANGLE CAC CAS CAD - ANGLE CAC CAS NAQ - ANGLE CAC CAS CAO - ANGLE CAD CAS NAQ - ANGLE CAD CAS CAO - ANGLE NAQ CAS CAO - ANGLE CAS NAQ OAH - ANGLE CAS NAQ CAR - ANGLE OAH NAQ CAR - ANGLE NAQ OAH HAA - ANGLE NAQ CAR CAA - ANGLE NAQ CAR CAB - ANGLE NAQ CAR CAI - ANGLE CAA CAR CAB - ANGLE CAA CAR CAI - ANGLE CAB CAR CAI - ANGLE CAR CAI CAO - ANGLE CAS CAO CAI - ANGLE CAS CAO CAJ - ANGLE CAI CAO CAJ - ANGLE CAO CAJ SAL - ANGLE CAJ SAL SG - ANGLE SAL SG CB - - - improper HA N C CB !chirality CA - improper HB1 HB2 CA SG !stereo CB - IMPROPER CAO CAS CAI CAJ - IMPROPER CAS CAC NAQ CAD - IMPROPER NAQ CAS OAH CAR - IMPROPER CAR NAQ CAB CAA - - dihedral SG CB CA N - DIHEDRAL CAC CAS NAQ CAR - DIHEDRAL CAC CAS CAO CAJ - DIHEDRAL CAS NAQ OAH HAA - DIHEDRAL CAI CAR NAQ CAS - DIHEDRAL NAQ CAR CAI CAO - DIHEDRAL CAR CAI CAO CAJ - DIHEDRAL CAS CAO CAJ SAL - DIHEDRAL SG SAL CAJ CAO - DIHEDRAL CB SG SAL CAJ - DIHEDRAL SAL SG CB CA + ANGLe CAC CAS CAD + ANGLe CAC CAS NAQ + ANGLe CAC CAS CAO + ANGLe CAD CAS NAQ + ANGLe CAD CAS CAO + ANGLe NAQ CAS CAO + ANGLe CAS NAQ OAH + ANGLe CAS NAQ CAR + ANGLe OAH NAQ CAR + ANGLe NAQ OAH HAA + ANGLe NAQ CAR CAA + ANGLe NAQ CAR CAB + ANGLe NAQ CAR CAI + ANGLe CAA CAR CAB + ANGLe CAA CAR CAI + ANGLe CAB CAR CAI + ANGLe CAR CAI CAO + ANGLe CAS CAO CAI + ANGLe CAS CAO CAJ + ANGLe CAI CAO CAJ + ANGLe CAO CAJ SAL + ANGLe CAJ SAL SG + ANGLe SAL SG CB + + + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA SG !stereo CB + IMPRoper CAO CAS CAI CAJ + IMPRoper CAS CAC NAQ CAD + IMPRoper NAQ CAS OAH CAR + IMPRoper CAR NAQ CAB CAA + + DIHEdral SG CB CA N + DIHEdral CAC CAS NAQ CAR + DIHEdral CAC CAS CAO CAJ + DIHEdral CAS NAQ OAH HAA + DIHEdral CAI CAR NAQ CAS + DIHEdral NAQ CAR CAI CAO + DIHEdral CAR CAI CAO CAJ + DIHEdral CAS CAO CAJ SAL + DIHEdral SG SAL CAJ CAO + DIHEdral CB SG SAL CAJ + DIHEdral SAL SG CB CA DONO HN N DONO HG SG @@ -283,27 +287,27 @@ END residue ALA group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH3E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom HB3 type=HA charge= 0.000 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 bond CB HB3 - bond CA C - bond C O - - improper HA N C CB ! chirality CA - improper HB1 HB2 CA HB3 ! methyl CB - - dihedral HB1 CB CA C ! methyl stagger UCL 12-MAR-00 + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH3E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM HB3 TYPE=HA CHARge= 0.000 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 BOND CB HB3 + BOND CA C + BOND C O + + IMPRoper HA N C CB ! chirality CA + IMPRoper HB1 HB2 CA HB3 ! methyl CB + + DIHEdral HB1 CB CA C ! methyl stagger UCL 12-MAR-00 DONO HN N ACCE O C @@ -313,75 +317,75 @@ end residue ARG group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CH2E charge= 0.070 end - atom HG1 type=HA charge= 0.000 end - atom HG2 type=HA charge= 0.000 end - atom CD type=CH2E charge= 0.310 end - atom HD1 type=HA charge= 0.000 end - atom HD2 type=HA charge= 0.000 end - atom NE type=NH1 charge=-0.700 end - atom HE type=H charge= 0.440 end - atom CZ type=C charge= 0.640 end - atom NH1 type=NC2 charge=-0.800 end - atom HH11 type=HC charge= 0.460 end - atom HH12 type=HC charge= 0.460 end - atom NH2 type=NC2 charge=-0.800 end - atom HH21 type=HC charge= 0.460 end - atom HH22 type=HC charge= 0.460 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CH2E CHARge= 0.070 end + ATOM HG1 TYPE=HA CHARge= 0.000 end + ATOM HG2 TYPE=HA CHARge= 0.000 end + ATOM CD TYPE=CH2E CHARge= 0.310 end + ATOM HD1 TYPE=HA CHARge= 0.000 end + ATOM HD2 TYPE=HA CHARge= 0.000 end + ATOM NE TYPE=NH1 CHARge=-0.700 end + ATOM HE TYPE=H CHARge= 0.440 end + ATOM CZ TYPE=C CHARge= 0.640 end + ATOM NH1 TYPE=NC2 CHARge=-0.800 end + ATOM HH11 TYPE=HC CHARge= 0.460 end + ATOM HH12 TYPE=HC CHARge= 0.460 end + ATOM NH2 TYPE=NC2 CHARge=-0.800 end + ATOM HH21 TYPE=HC CHARge= 0.460 end + ATOM HH22 TYPE=HC CHARge= 0.460 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG bond CG HG1 bond CG HG2 - bond CG CD bond CD HD1 bond CD HD2 - bond CD NE bond NE HE - bond NE CZ - bond CZ NH1 bond NH1 HH11 bond NH1 HH12 - bond CZ NH2 bond NH2 HH21 bond NH2 HH22 - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper NE CD CZ HE - -! modified impropers for Arg planarity to reduce chances of reaching singularity, ATB 8/12/10 -! improper CZ NE NH1 NH2 - improper CZ NH1 NH2 NE !planar CZ - - improper NH1 CZ HH11 HH12 - improper NH2 CZ HH21 HH22 - improper NE CZ NH1 HH11 - improper NE CZ NH2 HH21 - -! modified impropers for Arg planarity to reduce chances of reaching singularity, ATB 8/12/10 -!! improper CZ NH2 HE NE ! planar CZ ! commented out and replaced with improper that does not involve a hydrogen - improper CD NE CZ NH1 ! note: this one is defined as a dihedral in the protein.top file - -! added impropers for Arg planarity to reduce chances of reaching singularity, ATB 8/12/10 - improper NE CZ NH1 HH11 !note: one improper for each hydrogen ! these are defined as dihedrals in the protein.top file - improper NE CZ NH2 HH21 ! - improper NE CZ NH1 HH12 ! - improper NE CZ NH2 HH22 ! - - - improper HB1 HB2 CA CG !stereo CB - improper HG1 HG2 CB CD !stereo CG - improper HD1 HD2 CG NE !stereo CD + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG BOND CG HG1 BOND CG HG2 + BOND CG CD BOND CD HD1 BOND CD HD2 + BOND CD NE BOND NE HE + BOND NE CZ + BOND CZ NH1 BOND NH1 HH11 BOND NH1 HH12 + BOND CZ NH2 BOND NH2 HH21 BOND NH2 HH22 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper NE CD CZ HE + +! modified IMPRopers for Arg planarity to reduce chances of reaching singularity, ATB 8/12/10 +! IMPRoper CZ NE NH1 NH2 + IMPRoper CZ NH1 NH2 NE !planar CZ + + IMPRoper NH1 CZ HH11 HH12 + IMPRoper NH2 CZ HH21 HH22 + IMPRoper NE CZ NH1 HH11 + IMPRoper NE CZ NH2 HH21 + +! modified IMPRopers for Arg planarity to reduce chances of reaching singularity, ATB 8/12/10 +!! IMPRoper CZ NH2 HE NE ! planar CZ ! commented out and replaced with IMPRoper that does not involve a hydrogen + IMPRoper CD NE CZ NH1 ! note: this one is defined as a DIHEdral in the protein.top file + +! added IMPRopers for Arg planarity to reduce chances of reaching singularity, ATB 8/12/10 + IMPRoper NE CZ NH1 HH11 !note: one IMPRoper for each hydrogen ! these are defined as DIHEdrals in the protein.top file + IMPRoper NE CZ NH2 HH21 ! + IMPRoper NE CZ NH1 HH12 ! + IMPRoper NE CZ NH2 HH22 ! + + + IMPRoper HB1 HB2 CA CG !stereo CB + IMPRoper HG1 HG2 CB CD !stereo CG + IMPRoper HD1 HD2 CG NE !stereo CD - dihedral CG CB CA N - dihedral CD CG CB CA - dihedral NE CD CG CB - dihedral CZ NE CD CG + DIHEdral CG CB CA N + DIHEdral CD CG CB CA + DIHEdral NE CD CG CB + DIHEdral CZ NE CD CG DONO HN N DONO HE NE @@ -396,38 +400,38 @@ end residue ASN group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge=-0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=C charge= 0.500 end - atom OD1 type=O charge=-0.500 end - atom ND2 type=NH2 charge=-0.850 end - atom HD21 type=H charge= 0.425 end - atom HD22 type=H charge= 0.425 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG - bond CG OD1 - bond CG ND2 bond ND2 HD21 bond ND2 HD22 - bond CA C - bond C O - - improper HA N C CB ! chirality CA - improper CG CB OD1 ND2 - improper ND2 CG HD21 HD22 - improper CB CG ND2 HD21 - improper HB1 HB2 CA CG ! stereo CB - - dihedral CG CB CA N - dihedral OD1 CG CB CA ! mult 2 ! UCL + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge=-0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=C CHARge= 0.500 end + ATOM OD1 TYPE=O CHARge=-0.500 end + ATOM ND2 TYPE=NH2 CHARge=-0.850 end + ATOM HD21 TYPE=H CHARge= 0.425 end + ATOM HD22 TYPE=H CHARge= 0.425 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG + BOND CG OD1 + BOND CG ND2 BOND ND2 HD21 BOND ND2 HD22 + BOND CA C + BOND C O + + IMPRoper HA N C CB ! chirality CA + IMPRoper CG CB OD1 ND2 + IMPRoper ND2 CG HD21 HD22 + IMPRoper CB CG ND2 HD21 + IMPRoper HB1 HB2 CA CG ! stereo CB + + DIHEdral CG CB CA N + DIHEdral OD1 CG CB CA ! mult 2 ! UCL DONO HN N DONO HD21 ND2 @@ -440,35 +444,35 @@ end residue ASP group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge=-0.100 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=C charge= 0.700 end - atom OD1 type=OC charge=-0.800 end - atom OD2 type=OC charge=-0.800 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG - bond CG OD1 - bond CG OD2 - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper CG CB OD1 OD2 - improper HB1 HB2 CA CG !stereo CB - - dihedral CG CB CA N - - dihedral OD1 CG CB CA + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge=-0.100 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=C CHARge= 0.700 end + ATOM OD1 TYPE=OC CHARge=-0.800 end + ATOM OD2 TYPE=OC CHARge=-0.800 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG + BOND CG OD1 + BOND CG OD2 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper CG CB OD1 OD2 + IMPRoper HB1 HB2 CA CG !stereo CB + + DIHEdral CG CB CA N + + DIHEdral OD1 CG CB CA DONO HN N ACCE OD1 CG @@ -480,36 +484,36 @@ end residue ASH group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=C charge= 0.500 end - atom OD1 type=OC charge=-0.500 end - atom OD2 type=OH1 charge=-0.450 end - atom HD2 type=H charge= 0.450 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG - bond CG OD1 - bond CG OD2 bond OD2 HD2 - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper CG CB OD1 OD2 - improper HB1 HB2 CA CG !stereo CB - - dihedral CG CB CA N - - dihedral OD1 CG CB CA + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=C CHARge= 0.500 end + ATOM OD1 TYPE=OC CHARge=-0.500 end + ATOM OD2 TYPE=OH1 CHARge=-0.450 end + ATOM HD2 TYPE=H CHARge= 0.450 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG + BOND CG OD1 + BOND CG OD2 BOND OD2 HD2 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper CG CB OD1 OD2 + IMPRoper HB1 HB2 CA CG !stereo CB + + DIHEdral CG CB CA N + + DIHEdral OD1 CG CB CA DONO HN N DONO HD2 OD2 @@ -522,37 +526,37 @@ end residue CSP group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.080 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom SG type=SM charge=-0.440 end - atom P type=PP charge= 0.520 end - atom O1P type=OP1 charge=-0.720 end - atom O2P type=OP1 charge=-0.720 end - atom O3P type=OR3 charge=-0.720 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB SG bond SG P - bond P O1P - bond P O2P - bond P O3P - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper HB1 HB2 CA SG !stereo CB - improper SG P O3P O1P - - dihedral SG CB CA N - dihedral CB SG P O3P + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.080 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM SG TYPE=SM CHARge=-0.440 end + ATOM P TYPE=PP CHARge= 0.520 end + ATOM O1P TYPE=OP1 CHARge=-0.720 end + ATOM O2P TYPE=OP1 CHARge=-0.720 end + ATOM O3P TYPE=OR3 CHARge=-0.720 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB SG BOND SG P + BOND P O1P + BOND P O2P + BOND P O3P + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA SG !stereo CB + IMPRoper SG P O3P O1P + + DIHEdral SG CB CA N + DIHEdral CB SG P O3P DONO HN N ACCE O C @@ -566,34 +570,34 @@ end residue CFE group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge=-0.020 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom SG type=SH1E charge=-0.720 end - atom FE1 type=FS charge= 0.870 end - atom SF1 type=SF charge=-0.560 end - atom FE2 type=FS charge= 0.870 end - atom SF2 type=SF charge=-0.560 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB SG bond SG FE1 - bond FE1 SF1 bond SF1 FE2 - bond FE1 SF2 bond SF2 FE2 - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper HB1 HB2 CA SG !stereo CB - - dihedral SG CB CA N + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge=-0.020 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM SG TYPE=SH1E CHARge=-0.720 end + ATOM FE1 TYPE=FS CHARge= 0.870 end + ATOM SF1 TYPE=SF CHARge=-0.560 end + ATOM FE2 TYPE=FS CHARge= 0.870 end + ATOM SF2 TYPE=SF CHARge=-0.560 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB SG BOND SG FE1 + BOND FE1 SF1 BOND SF1 FE2 + BOND FE1 SF2 BOND SF2 FE2 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA SG !stereo CB + + DIHEdral SG CB CA N DONO HN N !!! ACCE SG !REMOVED, ATB @@ -604,28 +608,28 @@ end residue CYC ! special for covalent docking - vdw of Sulphur reduced group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom SG type=SH1C charge= 0.000 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB SG - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper HB1 HB2 CA SG !stereo CB - - dihedral SG CB CA N + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM SG TYPE=SH1C CHARge= 0.000 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB SG + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA SG !stereo CB + + DIHEdral SG CB CA N DONO HN N !!! ACCE SG !REMOVED, ATB @@ -636,28 +640,28 @@ end residue CYF group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge=-0.020 end ! charged AB for better Zn coordination - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom SG type=SH1E charge=-0.720 end ! charged AB for better Zn coordination - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB SG - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper HB1 HB2 CA SG !stereo CB - - dihedral SG CB CA N + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge=-0.020 end ! CHARged AB for better Zn coordination + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM SG TYPE=SH1E CHARge=-0.720 end ! CHARged AB for better Zn coordination + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB SG + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA SG !stereo CB + + DIHEdral SG CB CA N DONO HN N !!! ACCE SG !REMOVED, ATB @@ -668,29 +672,29 @@ end residue CYS group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.180 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom SG type=SH1E charge=-0.450 end - atom HG type=H charge= 0.270 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB SG bond SG HG - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper HB1 HB2 CA SG !stereo CB - - dihedral SG CB CA N + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.180 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM SG TYPE=SH1E CHARge=-0.450 end + ATOM HG TYPE=H CHARge= 0.270 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB SG BOND SG HG + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA SG !stereo CB + + DIHEdral SG CB CA N DONO HN N DONO HG SG @@ -702,44 +706,44 @@ end residue GLN group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CH2E charge= 0.000 end - atom HG1 type=HA charge= 0.000 end - atom HG2 type=HA charge= 0.000 end - atom CD type=C charge= 0.500 end - atom OE1 type=O charge=-0.500 end - atom NE2 type=NH2 charge=-0.850 end - atom HE21 type=H charge= 0.425 end - atom HE22 type=H charge= 0.425 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG bond CG HG1 bond CG HG2 - bond CG CD - bond CD OE1 - bond CD NE2 bond NE2 HE21 bond NE2 HE22 - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper CD CG OE1 NE2 - improper NE2 CD HE21 HE22 - improper CG CD NE2 HE21 - improper HB1 HB2 CA CG !stereo CB - improper HG1 HG2 CB CD !stereo CG - - dihedral CG CB CA N - dihedral CD CG CB CA - dihedral OE1 CD CG CB + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CH2E CHARge= 0.000 end + ATOM HG1 TYPE=HA CHARge= 0.000 end + ATOM HG2 TYPE=HA CHARge= 0.000 end + ATOM CD TYPE=C CHARge= 0.500 end + ATOM OE1 TYPE=O CHARge=-0.500 end + ATOM NE2 TYPE=NH2 CHARge=-0.850 end + ATOM HE21 TYPE=H CHARge= 0.425 end + ATOM HE22 TYPE=H CHARge= 0.425 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG BOND CG HG1 BOND CG HG2 + BOND CG CD + BOND CD OE1 + BOND CD NE2 BOND NE2 HE21 BOND NE2 HE22 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper CD CG OE1 NE2 + IMPRoper NE2 CD HE21 HE22 + IMPRoper CG CD NE2 HE21 + IMPRoper HB1 HB2 CA CG !stereo CB + IMPRoper HG1 HG2 CB CD !stereo CG + + DIHEdral CG CB CA N + DIHEdral CD CG CB CA + DIHEdral OE1 CD CG CB DONO HN N DONO HE21 NE2 @@ -752,40 +756,40 @@ end residue GLU group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CH2E charge=-0.100 end - atom HG1 type=HA charge= 0.000 end - atom HG2 type=HA charge= 0.000 end - atom CD type=C charge= 0.700 end - atom OE1 type=OC charge=-0.800 end - atom OE2 type=OC charge=-0.800 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG bond CG HG1 bond CG HG2 - bond CG CD - bond CD OE1 - bond CD OE2 - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper CD CG OE1 OE2 - improper HB1 HB2 CA CG !stereo CB - improper HG1 HG2 CB CD !stereo CG - - dihedral CG CB CA N - dihedral CD CG CB CA - dihedral OE1 CD CG CB ! mult 2 ! UCL + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CH2E CHARge=-0.100 end + ATOM HG1 TYPE=HA CHARge= 0.000 end + ATOM HG2 TYPE=HA CHARge= 0.000 end + ATOM CD TYPE=C CHARge= 0.700 end + ATOM OE1 TYPE=OC CHARge=-0.800 end + ATOM OE2 TYPE=OC CHARge=-0.800 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG BOND CG HG1 BOND CG HG2 + BOND CG CD + BOND CD OE1 + BOND CD OE2 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper CD CG OE1 OE2 + IMPRoper HB1 HB2 CA CG !stereo CB + IMPRoper HG1 HG2 CB CD !stereo CG + + DIHEdral CG CB CA N + DIHEdral CD CG CB CA + DIHEdral OE1 CD CG CB ! mult 2 ! UCL DONO HN N ACCE OE1 CD @@ -797,41 +801,41 @@ end residue GLH group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CH2E charge= 0.000 end - atom HG1 type=HA charge= 0.000 end - atom HG2 type=HA charge= 0.000 end - atom CD type=C charge= 0.500 end - atom OE1 type=OC charge=-0.500 end - atom OE2 type=OH1 charge=-0.450 end - atom HE2 type=H charge= 0.450 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG bond CG HG1 bond CG HG2 - bond CG CD - bond CD OE1 - bond CD OE2 bond OE2 HE2 - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper CD CG OE1 OE2 - improper HB1 HB2 CA CG !stereo CB - improper HG1 HG2 CB CD !stereo CG - - dihedral CG CB CA N - dihedral CD CG CB CA - dihedral OE1 CD CG CB ! mult 2 ! UCL + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CH2E CHARge= 0.000 end + ATOM HG1 TYPE=HA CHARge= 0.000 end + ATOM HG2 TYPE=HA CHARge= 0.000 end + ATOM CD TYPE=C CHARge= 0.500 end + ATOM OE1 TYPE=OC CHARge=-0.500 end + ATOM OE2 TYPE=OH1 CHARge=-0.450 end + ATOM HE2 TYPE=H CHARge= 0.450 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG BOND CG HG1 BOND CG HG2 + BOND CG CD + BOND CD OE1 + BOND CD OE2 BOND OE2 HE2 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper CD CG OE1 OE2 + IMPRoper HB1 HB2 CA CG !stereo CB + IMPRoper HG1 HG2 CB CD !stereo CG + + DIHEdral CG CB CA N + DIHEdral CD CG CB CA + DIHEdral OE1 CD CG CB ! mult 2 ! UCL DONO HN N DONO HE2 OE2 @@ -844,83 +848,83 @@ end residue GLY group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH2G charge= 0.200 end - atom HA1 type=HA charge= 0.000 end - atom HA2 type=HA charge= 0.000 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA1 bond CA HA2 - bond CA C - bond C O + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH2G CHARge= 0.200 end + ATOM HA1 TYPE=HA CHARge= 0.000 end + ATOM HA2 TYPE=HA CHARge= 0.000 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA1 BOND CA HA2 + BOND CA C + BOND C O DONO HN N ACCE O C - improper HA1 HA2 N C !stereo CA + IMPRoper HA1 HA2 N C !stereo CA end !---------------------------------------------------------------------- residue NEP group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=C5 charge= 0.330 end - atom ND1 type=NH1 charge=-0.540 end - atom HD1 type=H charge= 0.460 end - atom CD2 type=CR1H charge= 0.330 end - atom HD2 type=HA charge= 0.000 end - atom CE1 type=CRHH charge= 0.500 end - atom HE1 type=HA charge= 0.000 end - atom NE2 type=NR charge=-0.440 end - atom P type=PP charge= 0.520 end - atom O1P type=OP1 charge=-0.720 end - atom O2P type=OP1 charge=-0.720 end - atom O3P type=OR3 charge=-0.720 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG - bond CG ND1 bond ND1 HD1 - bond ND1 CE1 bond CE1 HE1 - bond CG CD2 bond CD2 HD2 - bond CD2 NE2 bond NE2 P - bond CE1 NE2 - bond P O1P - bond P O2P - bond P O3P - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper CG CB ND1 CD2 - improper ND1 CE1 CG HD1 - improper CD2 NE2 CG HD2 - improper CE1 ND1 NE2 HE1 - improper CG ND1 CE1 NE2 - improper ND1 CE1 NE2 CD2 - improper CE1 NE2 CD2 CG - improper NE2 CD2 CG ND1 - improper CD2 CG ND1 CE1 - improper HB1 HB2 CA CG !stereo CB - improper NE2 P CD2 CE1 - - dihedral CG CB CA N - dihedral ND1 CG CB CA - dihedral CD2 CG CB CA - dihedral O3P P NE2 CE1 + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=C5 CHARge= 0.330 end + ATOM ND1 TYPE=NH1 CHARge=-0.540 end + ATOM HD1 TYPE=H CHARge= 0.460 end + ATOM CD2 TYPE=CR1H CHARge= 0.330 end + ATOM HD2 TYPE=HA CHARge= 0.000 end + ATOM CE1 TYPE=CRHH CHARge= 0.500 end + ATOM HE1 TYPE=HA CHARge= 0.000 end + ATOM NE2 TYPE=NR CHARge=-0.440 end + ATOM P TYPE=PP CHARge= 0.520 end + ATOM O1P TYPE=OP1 CHARge=-0.720 end + ATOM O2P TYPE=OP1 CHARge=-0.720 end + ATOM O3P TYPE=OR3 CHARge=-0.720 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG + BOND CG ND1 BOND ND1 HD1 + BOND ND1 CE1 BOND CE1 HE1 + BOND CG CD2 BOND CD2 HD2 + BOND CD2 NE2 BOND NE2 P + BOND CE1 NE2 + BOND P O1P + BOND P O2P + BOND P O3P + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper CG CB ND1 CD2 + IMPRoper ND1 CE1 CG HD1 + IMPRoper CD2 NE2 CG HD2 + IMPRoper CE1 ND1 NE2 HE1 + IMPRoper CG ND1 CE1 NE2 + IMPRoper ND1 CE1 NE2 CD2 + IMPRoper CE1 NE2 CD2 CG + IMPRoper NE2 CD2 CG ND1 + IMPRoper CD2 CG ND1 CE1 + IMPRoper HB1 HB2 CA CG !stereo CB + IMPRoper NE2 P CD2 CE1 + + DIHEdral CG CB CA N + DIHEdral ND1 CG CB CA + DIHEdral CD2 CG CB CA + DIHEdral O3P P NE2 CE1 DONO HN N DONO HD1 ND1 @@ -935,53 +939,53 @@ end residue HIS ! doubly protonated HIS group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=C5 charge= 0.330 end - atom ND1 type=NH1 charge=-0.540 end - atom HD1 type=H charge= 0.460 end - atom CD2 type=CR1H charge= 0.330 end - atom HD2 type=HA charge= 0.000 end - atom CE1 type=CRHH charge= 0.500 end - atom HE1 type=HA charge= 0.000 end - atom NE2 type=NH1 charge=-0.540 end - atom HE2 TYPE=H charge= 0.460 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG - bond CG ND1 bond ND1 HD1 - bond ND1 CE1 bond CE1 HE1 - bond CG CD2 bond CD2 HD2 - bond CD2 NE2 bond NE2 HE2 - bond CE1 NE2 - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper CG CB ND1 CD2 - improper NE2 CE1 CD2 HE2 ! added 1/10/2012 Pieter Hendrickx - improper ND1 CE1 CG HD1 - improper CD2 NE2 CG HD2 - improper CE1 ND1 NE2 HE1 - improper CG ND1 CE1 NE2 - improper ND1 CE1 NE2 CD2 - improper CE1 NE2 CD2 CG - improper NE2 CD2 CG ND1 - improper CD2 CG ND1 CE1 - improper HB1 HB2 CA CG !stereo CB - - dihedral CG CB CA N - dihedral ND1 CG CB CA - dihedral CD2 CG CB CA ! UCL added 09-MAR-00 + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=C5 CHARge= 0.330 end + ATOM ND1 TYPE=NH1 CHARge=-0.540 end + ATOM HD1 TYPE=H CHARge= 0.460 end + ATOM CD2 TYPE=CR1H CHARge= 0.330 end + ATOM HD2 TYPE=HA CHARge= 0.000 end + ATOM CE1 TYPE=CRHH CHARge= 0.500 end + ATOM HE1 TYPE=HA CHARge= 0.000 end + ATOM NE2 TYPE=NH1 CHARge=-0.540 end + ATOM HE2 TYPE=H CHARge= 0.460 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG + BOND CG ND1 BOND ND1 HD1 + BOND ND1 CE1 BOND CE1 HE1 + BOND CG CD2 BOND CD2 HD2 + BOND CD2 NE2 BOND NE2 HE2 + BOND CE1 NE2 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper CG CB ND1 CD2 + IMPRoper NE2 CE1 CD2 HE2 ! added 1/10/2012 Pieter Hendrickx + IMPRoper ND1 CE1 CG HD1 + IMPRoper CD2 NE2 CG HD2 + IMPRoper CE1 ND1 NE2 HE1 + IMPRoper CG ND1 CE1 NE2 + IMPRoper ND1 CE1 NE2 CD2 + IMPRoper CE1 NE2 CD2 CG + IMPRoper NE2 CD2 CG ND1 + IMPRoper CD2 CG ND1 CE1 + IMPRoper HB1 HB2 CA CG !stereo CB + + DIHEdral CG CB CA N + DIHEdral ND1 CG CB CA + DIHEdral CD2 CG CB CA ! UCL added 09-MAR-00 DONO HN N DONO HD1 ND1 @@ -993,46 +997,46 @@ end residue ILE group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH1E charge= 0.000 end - atom HB type=HA charge= 0.000 end - atom CG1 type=CH2E charge= 0.000 end - atom HG11 type=HA charge= 0.000 excl = (HG21 HG22 HG23 HD11 HD12 HD13) end - atom HG12 type=HA charge= 0.000 excl = (HG21 HG22 HG23 HD11 HD12 HD13) end - atom CG2 type=CH3E charge= 0.000 end - atom HG21 type=HA charge= 0.000 excl = (HG11 HG12 HD11 HD12 HD13) end - atom HG22 type=HA charge= 0.000 excl = (HG11 HG12 HD11 HD12 HD13) end - atom HG23 type=HA charge= 0.000 excl = (HG11 HG12 HD11 HD12 HD13) end - atom CD1 type=CH3E charge= 0.000 end - atom HD11 type=HA charge= 0.000 excl = (HG21 HG22 HG23 HG11 HG12) end - atom HD12 type=HA charge= 0.000 excl = (HG21 HG22 HG23 HG11 HG12) end - atom HD13 type=HA charge= 0.000 excl = (HG21 HG22 HG23 HG11 HG12) end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH1E CHARge= 0.000 end + ATOM HB TYPE=HA CHARge= 0.000 end + ATOM CG1 TYPE=CH2E CHARge= 0.000 end + ATOM HG11 TYPE=HA CHARge= 0.000 excl = (HG21 HG22 HG23 HD11 HD12 HD13) end + ATOM HG12 TYPE=HA CHARge= 0.000 excl = (HG21 HG22 HG23 HD11 HD12 HD13) end + ATOM CG2 TYPE=CH3E CHARge= 0.000 end + ATOM HG21 TYPE=HA CHARge= 0.000 excl = (HG11 HG12 HD11 HD12 HD13) end + ATOM HG22 TYPE=HA CHARge= 0.000 excl = (HG11 HG12 HD11 HD12 HD13) end + ATOM HG23 TYPE=HA CHARge= 0.000 excl = (HG11 HG12 HD11 HD12 HD13) end + ATOM CD1 TYPE=CH3E CHARge= 0.000 end + ATOM HD11 TYPE=HA CHARge= 0.000 excl = (HG21 HG22 HG23 HG11 HG12) end + ATOM HD12 TYPE=HA CHARge= 0.000 excl = (HG21 HG22 HG23 HG11 HG12) end + ATOM HD13 TYPE=HA CHARge= 0.000 excl = (HG21 HG22 HG23 HG11 HG12) end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB - bond CB CG1 bond CG1 HG11 bond CG1 HG12 - bond CB CG2 bond CG2 HG21 bond CG2 HG22 bond CG2 HG23 - bond CG1 CD1 bond CD1 HD11 bond CD1 HD12 bond CD1 HD13 - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper HB CA CG2 CG1 !chirality CB + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB + BOND CB CG1 BOND CG1 HG11 BOND CG1 HG12 + BOND CB CG2 BOND CG2 HG21 BOND CG2 HG22 BOND CG2 HG23 + BOND CG1 CD1 BOND CD1 HD11 BOND CD1 HD12 BOND CD1 HD13 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper HB CA CG2 CG1 !chirality CB - improper HG11 HG12 CB CD1 !stereo CG1 - improper HG21 HG22 CB HG23 !methyl CG2 - improper HD11 HD12 CG1 HD13 !methyl CD1 + IMPRoper HG11 HG12 CB CD1 !stereo CG1 + IMPRoper HG21 HG22 CB HG23 !methyl CG2 + IMPRoper HD11 HD12 CG1 HD13 !methyl CD1 - dihedral CG1 CB CA N - dihedral CD1 CG1 CB CA - dihedral HD11 CD1 CG1 CB ! UCL methyl stagger 12-MAR-00 - dihedral HG21 CG2 CB CA ! UCL methyl stagger 12-MAR-00 + DIHEdral CG1 CB CA N + DIHEdral CD1 CG1 CB CA + DIHEdral HD11 CD1 CG1 CB ! UCL methyl stagger 12-MAR-00 + DIHEdral HG21 CG2 CB CA ! UCL methyl stagger 12-MAR-00 DONO HN N ACCE O C @@ -1042,45 +1046,45 @@ end residue LEU group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CH1E charge= 0.000 end - atom HG type=HA charge= 0.000 end - atom CD1 type=CH3E charge= 0.000 end - atom HD11 type=HA charge= 0.000 excl = (HD21 HD22 HD23 HG) end - atom HD12 type=HA charge= 0.000 excl = (HD21 HD22 HD23 HG) end - atom HD13 type=HA charge= 0.000 excl = (HD21 HD22 HD23 HG) end - atom CD2 type=CH3E charge= 0.000 end - atom HD21 type=HA charge= 0.000 excl = (HD11 HD12 HD13 HG) end - atom HD22 type=HA charge= 0.000 excl = (HD11 HD12 HD13 HG) end - atom HD23 type=HA charge= 0.000 excl = (HD11 HD12 HD13 HG) end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG bond CG HG - bond CG CD1 bond CD1 HD11 bond CD1 HD12 bond CD1 HD13 - bond CG CD2 bond CD2 HD21 bond CD2 HD22 bond CD2 HD23 - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper HG CB CD1 CD2 !stereo CG - improper HB1 HB2 CA CG !stereo CB - improper HD11 HD12 CG HD13 !methyl CD1 - improper HD21 HD22 CG HD23 !methyl CD2 + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CH1E CHARge= 0.000 end + ATOM HG TYPE=HA CHARge= 0.000 end + ATOM CD1 TYPE=CH3E CHARge= 0.000 end + ATOM HD11 TYPE=HA CHARge= 0.000 excl = (HD21 HD22 HD23 HG) end + ATOM HD12 TYPE=HA CHARge= 0.000 excl = (HD21 HD22 HD23 HG) end + ATOM HD13 TYPE=HA CHARge= 0.000 excl = (HD21 HD22 HD23 HG) end + ATOM CD2 TYPE=CH3E CHARge= 0.000 end + ATOM HD21 TYPE=HA CHARge= 0.000 excl = (HD11 HD12 HD13 HG) end + ATOM HD22 TYPE=HA CHARge= 0.000 excl = (HD11 HD12 HD13 HG) end + ATOM HD23 TYPE=HA CHARge= 0.000 excl = (HD11 HD12 HD13 HG) end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG BOND CG HG + BOND CG CD1 BOND CD1 HD11 BOND CD1 HD12 BOND CD1 HD13 + BOND CG CD2 BOND CD2 HD21 BOND CD2 HD22 BOND CD2 HD23 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper HG CB CD1 CD2 !stereo CG + IMPRoper HB1 HB2 CA CG !stereo CB + IMPRoper HD11 HD12 CG HD13 !methyl CD1 + IMPRoper HD21 HD22 CG HD23 !methyl CD2 - dihedral CG CB CA N - dihedral CD1 CG CB CA - dihedral HD11 CD1 CG CB ! UCL methyl stagger 12-MAR-00 - dihedral HD21 CD2 CG CB ! UCL methyl stagger 12-MAR-00 + DIHEdral CG CB CA N + DIHEdral CD1 CG CB CA + DIHEdral HD11 CD1 CG CB ! UCL methyl stagger 12-MAR-00 + DIHEdral HD21 CD2 CG CB ! UCL methyl stagger 12-MAR-00 DONO HN N ACCE O C @@ -1090,51 +1094,51 @@ end residue LYS group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CH2E charge= 0.000 end - atom HG1 type=HA charge= 0.000 end - atom HG2 type=HA charge= 0.000 end - atom CD type=CH2E charge= 0.000 end - atom HD1 type=HA charge= 0.000 end - atom HD2 type=HA charge= 0.000 end - atom CE type=CH2E charge= 0.310 end - atom HE1 type=HA charge= 0.000 end - atom HE2 type=HA charge= 0.000 end - atom NZ type=NH3 charge=-0.300 end - atom HZ1 type=HC charge= 0.330 end - atom HZ2 type=HC charge= 0.330 end - atom HZ3 type=HC charge= 0.330 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG bond CG HG1 bond CG HG2 - bond CG CD bond CD HD1 bond CD HD2 - bond CD CE bond CE HE1 bond CE HE2 - bond CE NZ bond NZ HZ1 bond NZ HZ2 bond NZ HZ3 - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper HB1 HB2 CA CG !stereo CB - improper HG1 HG2 CB CD !stereo CG - improper HD1 HD2 CG CE !stereo CD - improper HE1 HE2 CD NZ !stereo CE - improper HZ1 HZ2 CE HZ3 !methyl NZ - - dihedral CG CB CA N - dihedral CD CG CB CA - dihedral CE CD CG CB - dihedral NZ CE CD CG - dihedral HZ1 NZ CE CD ! UCL stagger NH3 group 12-MAR-00 + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CH2E CHARge= 0.000 end + ATOM HG1 TYPE=HA CHARge= 0.000 end + ATOM HG2 TYPE=HA CHARge= 0.000 end + ATOM CD TYPE=CH2E CHARge= 0.000 end + ATOM HD1 TYPE=HA CHARge= 0.000 end + ATOM HD2 TYPE=HA CHARge= 0.000 end + ATOM CE TYPE=CH2E CHARge= 0.310 end + ATOM HE1 TYPE=HA CHARge= 0.000 end + ATOM HE2 TYPE=HA CHARge= 0.000 end + ATOM NZ TYPE=NH3 CHARge=-0.300 end + ATOM HZ1 TYPE=HC CHARge= 0.330 end + ATOM HZ2 TYPE=HC CHARge= 0.330 end + ATOM HZ3 TYPE=HC CHARge= 0.330 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG BOND CG HG1 BOND CG HG2 + BOND CG CD BOND CD HD1 BOND CD HD2 + BOND CD CE BOND CE HE1 BOND CE HE2 + BOND CE NZ BOND NZ HZ1 BOND NZ HZ2 BOND NZ HZ3 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA CG !stereo CB + IMPRoper HG1 HG2 CB CD !stereo CG + IMPRoper HD1 HD2 CG CE !stereo CD + IMPRoper HE1 HE2 CD NZ !stereo CE + IMPRoper HZ1 HZ2 CE HZ3 !methyl NZ + + DIHEdral CG CB CA N + DIHEdral CD CG CB CA + DIHEdral CE CD CG CB + DIHEdral NZ CE CD CG + DIHEdral HZ1 NZ CE CD ! UCL stagger NH3 group 12-MAR-00 DONO HN N DONO HZ1 NZ @@ -1147,52 +1151,52 @@ end residue HLY ! hydroxyproline group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CH2E charge= 0.000 end - atom HG1 type=HA charge= 0.000 end - atom HG2 type=HA charge= 0.000 end - atom CD type=CH2E charge= 0.000 end - atom HD1 type=HA charge= 0.000 end - atom HD2 type=HA charge= 0.000 end - atom CE type=CH1E charge= 0.475 end - atom HE1 type=HA charge= 0.000 end - atom OZ type=OH1 charge=-0.600 end - atom HOZ type=H charge= 0.435 end - atom NZ type=NH3 charge=-0.300 end - atom HZ1 type=HC charge= 0.330 end - atom HZ2 type=HC charge= 0.330 end - atom HZ3 type=HC charge= 0.330 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG bond CG HG1 bond CG HG2 - bond CG CD bond CD HD1 bond CD HD2 - bond CD CE bond CE HE1 bond CE OZ bond OZ HOZ - bond CE NZ bond NZ HZ1 bond NZ HZ2 bond NZ HZ3 - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper HB1 HB2 CA CG !stereo CB - improper HG1 HG2 CB CD !stereo CG - improper HD1 HD2 CG CE !stereo CD - improper HE1 OZ CD NZ !stereo CE - improper HZ1 HZ2 CE HZ3 !methyl NZ - - dihedral CG CB CA N - dihedral CD CG CB CA - dihedral CE CD CG CB - dihedral NZ CE CD CG - dihedral OZ CE CD CG + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CH2E CHARge= 0.000 end + ATOM HG1 TYPE=HA CHARge= 0.000 end + ATOM HG2 TYPE=HA CHARge= 0.000 end + ATOM CD TYPE=CH2E CHARge= 0.000 end + ATOM HD1 TYPE=HA CHARge= 0.000 end + ATOM HD2 TYPE=HA CHARge= 0.000 end + ATOM CE TYPE=CH1E CHARge= 0.475 end + ATOM HE1 TYPE=HA CHARge= 0.000 end + ATOM OZ TYPE=OH1 CHARge=-0.600 end + ATOM HOZ TYPE=H CHARge= 0.435 end + ATOM NZ TYPE=NH3 CHARge=-0.300 end + ATOM HZ1 TYPE=HC CHARge= 0.330 end + ATOM HZ2 TYPE=HC CHARge= 0.330 end + ATOM HZ3 TYPE=HC CHARge= 0.330 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG BOND CG HG1 BOND CG HG2 + BOND CG CD BOND CD HD1 BOND CD HD2 + BOND CD CE BOND CE HE1 BOND CE OZ BOND OZ HOZ + BOND CE NZ BOND NZ HZ1 BOND NZ HZ2 BOND NZ HZ3 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA CG !stereo CB + IMPRoper HG1 HG2 CB CD !stereo CG + IMPRoper HD1 HD2 CG CE !stereo CD + IMPRoper HE1 OZ CD NZ !stereo CE + IMPRoper HZ1 HZ2 CE HZ3 !methyl NZ + + DIHEdral CG CB CA N + DIHEdral CD CG CB CA + DIHEdral CE CD CG CB + DIHEdral NZ CE CD CG + DIHEdral OZ CE CD CG DONO HN N DONO HZ1 NZ @@ -1206,60 +1210,60 @@ end residue ALY group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CH2E charge= 0.000 end - atom HG1 type=HA charge= 0.000 end - atom HG2 type=HA charge= 0.000 end - atom CD type=CH2E charge= 0.000 end - atom HD1 type=HA charge= 0.000 end - atom HD2 type=HA charge= 0.000 end - atom CE type=CH2E charge= 0.200 end - atom HE1 type=HA charge= 0.000 end - atom HE2 type=HA charge= 0.000 end - atom NZ type=NH1 charge=-0.570 end - atom HZ1 type=H charge= 0.370 end - atom CZ type=C charge= 0.500 end - atom OZ type=O charge=-0.500 end - atom CM type=CH3E charge= 0.000 end - atom HM1 type=HA charge= 0.000 end - atom HM2 type=HA charge= 0.000 end - atom HM3 type=HA charge= 0.000 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG bond CG HG1 bond CG HG2 - bond CG CD bond CD HD1 bond CD HD2 - bond CD CE bond CE HE1 bond CE HE2 - bond CE NZ bond NZ HZ1 bond NZ CZ bond CZ OZ bond CZ CM - bond CM HM1 bond CM HM2 bond CM HM3 - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper HB1 HB2 CA CG !stereo CB - improper HG1 HG2 CB CD !stereo CG - improper HD1 HD2 CG CE !stereo CD - improper HE1 HE2 CD NZ !stereo CE - improper HM1 HM2 CZ HM3 !methyl CM - improper CZ CM NZ OZ !planar CZ - improper NZ CZ CM HZ1 !planar NZ - improper CE NZ CZ CM !side-chain peptide plane - - dihedral CG CB CA N - dihedral CD CG CB CA - dihedral CE CD CG CB - dihedral NZ CE CD CG - dihedral HZ1 NZ CE CD ! UCL stagger NH3 group 12-MAR-00 -! dihedral CE NZ CZ OZ + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CH2E CHARge= 0.000 end + ATOM HG1 TYPE=HA CHARge= 0.000 end + ATOM HG2 TYPE=HA CHARge= 0.000 end + ATOM CD TYPE=CH2E CHARge= 0.000 end + ATOM HD1 TYPE=HA CHARge= 0.000 end + ATOM HD2 TYPE=HA CHARge= 0.000 end + ATOM CE TYPE=CH2E CHARge= 0.200 end + ATOM HE1 TYPE=HA CHARge= 0.000 end + ATOM HE2 TYPE=HA CHARge= 0.000 end + ATOM NZ TYPE=NH1 CHARge=-0.570 end + ATOM HZ1 TYPE=H CHARge= 0.370 end + ATOM CZ TYPE=C CHARge= 0.500 end + ATOM OZ TYPE=O CHARge=-0.500 end + ATOM CM TYPE=CH3E CHARge= 0.000 end + ATOM HM1 TYPE=HA CHARge= 0.000 end + ATOM HM2 TYPE=HA CHARge= 0.000 end + ATOM HM3 TYPE=HA CHARge= 0.000 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG BOND CG HG1 BOND CG HG2 + BOND CG CD BOND CD HD1 BOND CD HD2 + BOND CD CE BOND CE HE1 BOND CE HE2 + BOND CE NZ BOND NZ HZ1 BOND NZ CZ BOND CZ OZ BOND CZ CM + BOND CM HM1 BOND CM HM2 BOND CM HM3 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA CG !stereo CB + IMPRoper HG1 HG2 CB CD !stereo CG + IMPRoper HD1 HD2 CG CE !stereo CD + IMPRoper HE1 HE2 CD NZ !stereo CE + IMPRoper HM1 HM2 CZ HM3 !methyl CM + IMPRoper CZ CM NZ OZ !planar CZ + IMPRoper NZ CZ CM HZ1 !planar NZ + IMPRoper CE NZ CZ CM !side-chain peptide plane + + DIHEdral CG CB CA N + DIHEdral CD CG CB CA + DIHEdral CE CD CG CB + DIHEdral NZ CE CD CG + DIHEdral HZ1 NZ CE CD ! UCL stagger NH3 group 12-MAR-00 +! DIHEdral CE NZ CZ OZ DONO HN N DONO HZ1 NZ @@ -1271,42 +1275,42 @@ end residue MLZ ! monomethyl lysine, added 30-04-2009 A. Bonvin group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CH2E charge= 0.000 end - atom HG1 type=HA charge= 0.000 end - atom HG2 type=HA charge= 0.000 end - atom CD type=CH2E charge= 0.000 end - atom HD1 type=HA charge= 0.000 end - atom HD2 type=HA charge= 0.000 end - atom CE type=CH2E charge=-0.157 end - atom HE1 type=HA charge= 0.250 end - atom HE2 type=HA charge= 0.250 end - atom NZ type=NC2 charge=-0.400 end - atom HZ1 type=HC charge= 0.320 end - atom HZ2 type=HC charge= 0.320 end - atom CM3 type=CH3E charge=-0.333 end - atom HM31 type=HA charge= 0.250 end - atom HM32 type=HA charge= 0.250 end - atom HM33 type=HA charge= 0.250 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG bond CG HG1 bond CG HG2 - bond CG CD bond CD HD1 bond CD HD2 - bond CD CE bond CE HE1 bond CE HE2 - bond CE NZ bond NZ HZ1 bond NZ HZ2 bond NZ CM3 - bond CM3 HM31 bond CM3 HM32 bond CM3 HM33 - bond CA C - bond C O + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CH2E CHARge= 0.000 end + ATOM HG1 TYPE=HA CHARge= 0.000 end + ATOM HG2 TYPE=HA CHARge= 0.000 end + ATOM CD TYPE=CH2E CHARge= 0.000 end + ATOM HD1 TYPE=HA CHARge= 0.000 end + ATOM HD2 TYPE=HA CHARge= 0.000 end + ATOM CE TYPE=CH2E CHARge=-0.157 end + ATOM HE1 TYPE=HA CHARge= 0.250 end + ATOM HE2 TYPE=HA CHARge= 0.250 end + ATOM NZ TYPE=NC2 CHARge=-0.400 end + ATOM HZ1 TYPE=HC CHARge= 0.320 end + ATOM HZ2 TYPE=HC CHARge= 0.320 end + ATOM CM3 TYPE=CH3E CHARge=-0.333 end + ATOM HM31 TYPE=HA CHARge= 0.250 end + ATOM HM32 TYPE=HA CHARge= 0.250 end + ATOM HM33 TYPE=HA CHARge= 0.250 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG BOND CG HG1 BOND CG HG2 + BOND CG CD BOND CD HD1 BOND CD HD2 + BOND CD CE BOND CE HE1 BOND CE HE2 + BOND CE NZ BOND NZ HZ1 BOND NZ HZ2 BOND NZ CM3 + BOND CM3 HM31 BOND CM3 HM32 BOND CM3 HM33 + BOND CA C + BOND C O DONO HN N ACCE O C @@ -1316,46 +1320,46 @@ end residue MLY ! Dimethyl lysine, added 30-04-2009 A. Bonvin group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CH2E charge= 0.000 end - atom HG1 type=HA charge= 0.000 end - atom HG2 type=HA charge= 0.000 end - atom CD type=CH2E charge= 0.000 end - atom HD1 type=HA charge= 0.000 end - atom HD2 type=HA charge= 0.000 end - atom CE type=CH2E charge=-0.154 end - atom HE1 type=HA charge= 0.250 end - atom HE2 type=HA charge= 0.250 end - atom NZ type=NC3 charge=-0.510 end - atom HZ1 type=HC charge= 0.330 end - atom CM2 type=CH3E charge=-0.333 end - atom HM21 type=HA charge= 0.250 end - atom HM22 type=HA charge= 0.250 end - atom HM23 type=HA charge= 0.250 end - atom CM3 type=CH3E charge=-0.333 end - atom HM31 type=HA charge= 0.250 end - atom HM32 type=HA charge= 0.250 end - atom HM33 type=HA charge= 0.250 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG bond CG HG1 bond CG HG2 - bond CG CD bond CD HD1 bond CD HD2 - bond CD CE bond CE HE1 bond CE HE2 - bond CE NZ bond NZ HZ1 bond NZ CM2 bond NZ CM3 - bond CM2 HM21 bond CM2 HM22 bond CM2 HM23 - bond CM3 HM31 bond CM3 HM32 bond CM3 HM33 - bond CA C - bond C O + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CH2E CHARge= 0.000 end + ATOM HG1 TYPE=HA CHARge= 0.000 end + ATOM HG2 TYPE=HA CHARge= 0.000 end + ATOM CD TYPE=CH2E CHARge= 0.000 end + ATOM HD1 TYPE=HA CHARge= 0.000 end + ATOM HD2 TYPE=HA CHARge= 0.000 end + ATOM CE TYPE=CH2E CHARge=-0.154 end + ATOM HE1 TYPE=HA CHARge= 0.250 end + ATOM HE2 TYPE=HA CHARge= 0.250 end + ATOM NZ TYPE=NC3 CHARge=-0.510 end + ATOM HZ1 TYPE=HC CHARge= 0.330 end + ATOM CM2 TYPE=CH3E CHARge=-0.333 end + ATOM HM21 TYPE=HA CHARge= 0.250 end + ATOM HM22 TYPE=HA CHARge= 0.250 end + ATOM HM23 TYPE=HA CHARge= 0.250 end + ATOM CM3 TYPE=CH3E CHARge=-0.333 end + ATOM HM31 TYPE=HA CHARge= 0.250 end + ATOM HM32 TYPE=HA CHARge= 0.250 end + ATOM HM33 TYPE=HA CHARge= 0.250 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG BOND CG HG1 BOND CG HG2 + BOND CG CD BOND CD HD1 BOND CD HD2 + BOND CD CE BOND CE HE1 BOND CE HE2 + BOND CE NZ BOND NZ HZ1 BOND NZ CM2 BOND NZ CM3 + BOND CM2 HM21 BOND CM2 HM22 BOND CM2 HM23 + BOND CM3 HM31 BOND CM3 HM32 BOND CM3 HM33 + BOND CA C + BOND C O DONO HN N ACCE O C @@ -1365,66 +1369,66 @@ end residue M3L ! trimethyl lysine group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CH2E charge= 0.000 end - atom HG1 type=HA charge= 0.000 end - atom HG2 type=HA charge= 0.000 end - atom CD type=CH2E charge= 0.000 end - atom HD1 type=HA charge= 0.000 end - atom HD2 type=HA charge= 0.000 end - atom CE type=CH2E charge=-0.151 end - atom HE1 type=HA charge= 0.250 end - atom HE2 type=HA charge= 0.250 end - atom NZ type=NC4 charge=-0.600 end - atom CM1 type=CH3E charge=-0.333 end - atom HM11 type=HA charge= 0.250 end - atom HM12 type=HA charge= 0.250 end - atom HM13 type=HA charge= 0.250 end - atom CM2 type=CH3E charge=-0.333 end - atom HM21 type=HA charge= 0.250 end - atom HM22 type=HA charge= 0.250 end - atom HM23 type=HA charge= 0.250 end - atom CM3 type=CH3E charge=-0.333 end - atom HM31 type=HA charge= 0.250 end - atom HM32 type=HA charge= 0.250 end - atom HM33 type=HA charge= 0.250 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG bond CG HG1 bond CG HG2 - bond CG CD bond CD HD1 bond CD HD2 - bond CD CE bond CE HE1 bond CE HE2 - bond CE NZ bond NZ CM1 bond NZ CM2 bond NZ CM3 - bond CM1 HM11 bond CM1 HM12 bond CM1 HM13 - bond CM2 HM21 bond CM2 HM22 bond CM2 HM23 - bond CM3 HM31 bond CM3 HM32 bond CM3 HM33 - bond CA C - bond C O - -! improper HA N C CB !chirality CA -! improper HB1 HB2 CA CG !stereo CB -! improper HG1 HG2 CB CD !stereo CG -! improper HD1 HD2 CG CE !stereo CD -! improper HE1 HE2 CD NZ !stereo CE -! improper CM1 CM2 CE CM3 !methyl NZ -! improper HM11 HM12 NZ HM13 !methyl CM1 -! improper HM21 HM22 NZ HM23 !methyl CM1 -! improper HM31 HM32 NZ HM33 !methyl CM1 - -! dihedral CG CB CA N -! dihedral CD CG CB CA -! dihedral CE CD CG CB -! dihedral NZ CE CD CG -! dihedral CM1 NZ CE CD ! UCL stagger NH3 group 12-MAR-00 + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CH2E CHARge= 0.000 end + ATOM HG1 TYPE=HA CHARge= 0.000 end + ATOM HG2 TYPE=HA CHARge= 0.000 end + ATOM CD TYPE=CH2E CHARge= 0.000 end + ATOM HD1 TYPE=HA CHARge= 0.000 end + ATOM HD2 TYPE=HA CHARge= 0.000 end + ATOM CE TYPE=CH2E CHARge=-0.151 end + ATOM HE1 TYPE=HA CHARge= 0.250 end + ATOM HE2 TYPE=HA CHARge= 0.250 end + ATOM NZ TYPE=NC4 CHARge=-0.600 end + ATOM CM1 TYPE=CH3E CHARge=-0.333 end + ATOM HM11 TYPE=HA CHARge= 0.250 end + ATOM HM12 TYPE=HA CHARge= 0.250 end + ATOM HM13 TYPE=HA CHARge= 0.250 end + ATOM CM2 TYPE=CH3E CHARge=-0.333 end + ATOM HM21 TYPE=HA CHARge= 0.250 end + ATOM HM22 TYPE=HA CHARge= 0.250 end + ATOM HM23 TYPE=HA CHARge= 0.250 end + ATOM CM3 TYPE=CH3E CHARge=-0.333 end + ATOM HM31 TYPE=HA CHARge= 0.250 end + ATOM HM32 TYPE=HA CHARge= 0.250 end + ATOM HM33 TYPE=HA CHARge= 0.250 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG BOND CG HG1 BOND CG HG2 + BOND CG CD BOND CD HD1 BOND CD HD2 + BOND CD CE BOND CE HE1 BOND CE HE2 + BOND CE NZ BOND NZ CM1 BOND NZ CM2 BOND NZ CM3 + BOND CM1 HM11 BOND CM1 HM12 BOND CM1 HM13 + BOND CM2 HM21 BOND CM2 HM22 BOND CM2 HM23 + BOND CM3 HM31 BOND CM3 HM32 BOND CM3 HM33 + BOND CA C + BOND C O + +! IMPRoper HA N C CB !chirality CA +! IMPRoper HB1 HB2 CA CG !stereo CB +! IMPRoper HG1 HG2 CB CD !stereo CG +! IMPRoper HD1 HD2 CG CE !stereo CD +! IMPRoper HE1 HE2 CD NZ !stereo CE +! IMPRoper CM1 CM2 CE CM3 !methyl NZ +! IMPRoper HM11 HM12 NZ HM13 !methyl CM1 +! IMPRoper HM21 HM22 NZ HM23 !methyl CM1 +! IMPRoper HM31 HM32 NZ HM33 !methyl CM1 + +! DIHEdral CG CB CA N +! DIHEdral CD CG CB CA +! DIHEdral CE CD CG CB +! DIHEdral NZ CE CD CG +! DIHEdral CM1 NZ CE CD ! UCL stagger NH3 group 12-MAR-00 DONO HN N ACCE O C @@ -1434,42 +1438,42 @@ end residue MET group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge=-0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CH2E charge= 0.235 end - atom HG1 type=HA charge= 0.000 end - atom HG2 type=HA charge= 0.000 end - atom SD type=SM charge=-0.470 end - atom CE type=CH3E charge= 0.235 end - atom HE1 type=HA charge= 0.000 end - atom HE2 type=HA charge= 0.000 end - atom HE3 type=HA charge= 0.000 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG bond CG HG1 bond CG HG2 - bond CG SD - bond SD CE bond CE HE1 bond CE HE2 bond CE HE3 - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper HB1 HB2 CA CG !stereo CB - improper HG1 HG2 CB SD !stereo CG - improper HE1 HE2 SD HE3 !methyl CE - - dihedral CG CB CA N - dihedral SD CG CB CA - dihedral CE SD CG CB - dihedral HE1 CE SD CG ! UCL methyl stagger 12-MAR-00 + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge=-0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CH2E CHARge= 0.235 end + ATOM HG1 TYPE=HA CHARge= 0.000 end + ATOM HG2 TYPE=HA CHARge= 0.000 end + ATOM SD TYPE=SM CHARge=-0.470 end + ATOM CE TYPE=CH3E CHARge= 0.235 end + ATOM HE1 TYPE=HA CHARge= 0.000 end + ATOM HE2 TYPE=HA CHARge= 0.000 end + ATOM HE3 TYPE=HA CHARge= 0.000 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG BOND CG HG1 BOND CG HG2 + BOND CG SD + BOND SD CE BOND CE HE1 BOND CE HE2 BOND CE HE3 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA CG !stereo CB + IMPRoper HG1 HG2 CB SD !stereo CG + IMPRoper HE1 HE2 SD HE3 !methyl CE + + DIHEdral CG CB CA N + DIHEdral SD CG CB CA + DIHEdral CE SD CG CB + DIHEdral HE1 CE SD CG ! UCL methyl stagger 12-MAR-00 DONO HN N ACCE O C @@ -1479,42 +1483,42 @@ end residue MSE ! SeMET ! added 8-19-2011, ATB group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge=-0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CH2E charge= 0.235 end - atom HG1 type=HA charge= 0.000 end - atom HG2 type=HA charge= 0.000 end - atom SE type=SE charge=-0.470 end - atom CE type=CH3E charge= 0.235 end - atom HE1 type=HA charge= 0.000 end - atom HE2 type=HA charge= 0.000 end - atom HE3 type=HA charge= 0.000 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG bond CG HG1 bond CG HG2 - bond CG SE - bond SE CE bond CE HE1 bond CE HE2 bond CE HE3 - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper HB1 HB2 CA CG !stereo CB - improper HG1 HG2 CB SE !stereo CG - improper HE1 HE2 SE HE3 !methyl CE - - dihedral CG CB CA N - dihedral SE CG CB CA - dihedral CE SE CG CB - dihedral HE1 CE SE CG ! UCL methyl stagger 12-MAR-00 + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge=-0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CH2E CHARge= 0.235 end + ATOM HG1 TYPE=HA CHARge= 0.000 end + ATOM HG2 TYPE=HA CHARge= 0.000 end + ATOM SE TYPE=SE CHARge=-0.470 end + ATOM CE TYPE=CH3E CHARge= 0.235 end + ATOM HE1 TYPE=HA CHARge= 0.000 end + ATOM HE2 TYPE=HA CHARge= 0.000 end + ATOM HE3 TYPE=HA CHARge= 0.000 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG BOND CG HG1 BOND CG HG2 + BOND CG SE + BOND SE CE BOND CE HE1 BOND CE HE2 BOND CE HE3 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA CG !stereo CB + IMPRoper HG1 HG2 CB SE !stereo CG + IMPRoper HE1 HE2 SE HE3 !methyl CE + + DIHEdral CG CB CA N + DIHEdral SE CG CB CA + DIHEdral CE SE CG CB + DIHEdral HE1 CE SE CG ! UCL methyl stagger 12-MAR-00 DONO HN N ACCE O C @@ -1524,60 +1528,60 @@ end residue PHE group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CF charge= 0.000 exclude=(CZ) end - atom CD1 type=CR1E charge= 0.000 exclude=(CE2) end - atom HD1 type=HA charge= 0.000 end - atom CD2 type=CR1E charge= 0.000 exclude=(CE1) end - atom HD2 type=HA charge= 0.000 end - atom CE1 type=CR1E charge= 0.000 exclude=(CD2) end - atom HE1 type=HA charge= 0.000 end - atom CE2 type=CR1E charge= 0.000 exclude=(CD1) end - atom HE2 type=HA charge= 0.000 end - atom CZ type=CR1E charge= 0.000 exclude=(CG) end - atom HZ type=HA charge= 0.000 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG - bond CG CD1 bond CD1 HD1 - bond CG CD2 bond CD2 HD2 - bond CD1 CE1 bond CE1 HE1 - bond CD2 CE2 bond CE2 HE2 - bond CE1 CZ bond CZ HZ - bond CE2 CZ - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper HB1 HB2 CA CG !stereo CB + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CF CHARge= 0.000 exclude=(CZ) end + ATOM CD1 TYPE=CR1E CHARge= 0.000 exclude=(CE2) end + ATOM HD1 TYPE=HA CHARge= 0.000 end + ATOM CD2 TYPE=CR1E CHARge= 0.000 exclude=(CE1) end + ATOM HD2 TYPE=HA CHARge= 0.000 end + ATOM CE1 TYPE=CR1E CHARge= 0.000 exclude=(CD2) end + ATOM HE1 TYPE=HA CHARge= 0.000 end + ATOM CE2 TYPE=CR1E CHARge= 0.000 exclude=(CD1) end + ATOM HE2 TYPE=HA CHARge= 0.000 end + ATOM CZ TYPE=CR1E CHARge= 0.000 exclude=(CG) end + ATOM HZ TYPE=HA CHARge= 0.000 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG + BOND CG CD1 BOND CD1 HD1 + BOND CG CD2 BOND CD2 HD2 + BOND CD1 CE1 BOND CE1 HE1 + BOND CD2 CE2 BOND CE2 HE2 + BOND CE1 CZ BOND CZ HZ + BOND CE2 CZ + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA CG !stereo CB ! Hs and CB around the ring - improper HD2 CD2 CE2 CZ - improper HE2 CE2 CZ CE1 - improper HZ CZ CE1 CD1 - improper HE1 CE1 CD1 CG - improper HD1 CD1 CG CD2 - improper CB CG CD2 CE2 + IMPRoper HD2 CD2 CE2 CZ + IMPRoper HE2 CE2 CZ CE1 + IMPRoper HZ CZ CE1 CD1 + IMPRoper HE1 CE1 CD1 CG + IMPRoper HD1 CD1 CG CD2 + IMPRoper CB CG CD2 CE2 ! around the ring - improper CG CD1 CE1 CZ - improper CD1 CE1 CZ CE2 - improper CE1 CZ CE2 CD2 - improper CZ CE2 CD2 CG - improper CE2 CD2 CG CD1 - improper CD2 CG CD1 CE1 + IMPRoper CG CD1 CE1 CZ + IMPRoper CD1 CE1 CZ CE2 + IMPRoper CE1 CZ CE2 CD2 + IMPRoper CZ CE2 CD2 CG + IMPRoper CE2 CD2 CG CD1 + IMPRoper CD2 CG CD1 CE1 - dihedral CG CB CA N - dihedral CD1 CG CB CA + DIHEdral CG CB CA N + DIHEdral CD1 CG CB CA DONO HN N ACCE O C @@ -1587,33 +1591,33 @@ end residue PRO group - atom N type=N charge=-0.570 end - atom CA type=CH1E charge= 0.285 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CH2P charge= 0.000 end - atom HG1 type=HA charge= 0.000 end - atom HG2 type=HA charge= 0.000 end - atom CD type=CH2P charge= 0.285 end - atom HD1 type=HA charge= 0.000 end - atom HD2 type=HA charge= 0.000 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG bond CG HG1 bond CG HG2 - bond CG CD bond CD HD1 bond CD HD2 - bond CD N - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper HB1 HB2 CA CG !stereo CB - improper HG1 HG2 CB CD !stereo CG - improper HD1 HD2 CG N !stereo CD + ATOM N TYPE=N CHARge=-0.570 end + ATOM CA TYPE=CH1E CHARge= 0.285 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CH2P CHARge= 0.000 end + ATOM HG1 TYPE=HA CHARge= 0.000 end + ATOM HG2 TYPE=HA CHARge= 0.000 end + ATOM CD TYPE=CH2P CHARge= 0.285 end + ATOM HD1 TYPE=HA CHARge= 0.000 end + ATOM HD2 TYPE=HA CHARge= 0.000 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG BOND CG HG1 BOND CG HG2 + BOND CG CD BOND CD HD1 BOND CD HD2 + BOND CD N + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA CG !stereo CB + IMPRoper HG1 HG2 CB CD !stereo CG + IMPRoper HD1 HD2 CG N !stereo CD ACCE O C end @@ -1622,35 +1626,35 @@ end residue HYP ! 4R-hydroxyproline group - atom N type=N charge=-0.570 end - atom CA type=CH1E charge= 0.285 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CH1P charge= 0.485 end - atom OG1 type=OH1 charge=-0.700 end - atom HG1 type=H charge= 0.500 end - atom HG2 type=HA charge= 0.000 end - atom CD type=CH2P charge= 0.000 end - atom HD1 type=HA charge= 0.000 end - atom HD2 type=HA charge= 0.000 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG bond CG OG1 bond CG HG2 - bond OG1 HG1 - bond CG CD bond CD HD1 bond CD HD2 - bond CD N - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper HB1 HB2 CA CG !stereo CB - improper OG1 HG2 CB CD !stereo CG - improper HD1 HD2 CG N !stereo CD + ATOM N TYPE=N CHARge=-0.570 end + ATOM CA TYPE=CH1E CHARge= 0.285 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CH1P CHARge= 0.485 end + ATOM OG1 TYPE=OH1 CHARge=-0.700 end + ATOM HG1 TYPE=H CHARge= 0.500 end + ATOM HG2 TYPE=HA CHARge= 0.000 end + ATOM CD TYPE=CH2P CHARge= 0.000 end + ATOM HD1 TYPE=HA CHARge= 0.000 end + ATOM HD2 TYPE=HA CHARge= 0.000 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG BOND CG OG1 BOND CG HG2 + BOND OG1 HG1 + BOND CG CD BOND CD HD1 BOND CD HD2 + BOND CD N + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA CG !stereo CB + IMPRoper OG1 HG2 CB CD !stereo CG + IMPRoper HD1 HD2 CG N !stereo CD ACCE O C end @@ -1659,29 +1663,29 @@ end residue SER group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.265 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom OG type=OH1 charge=-0.700 end - atom HG type=H charge= 0.435 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB OG bond OG HG - bond O C - bond C CA - - improper HA N C CB !chirality CA - improper HB1 HB2 CA OG !stereo CB - - dihedral OG CB CA N + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.265 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM OG TYPE=OH1 CHARge=-0.700 end + ATOM HG TYPE=H CHARge= 0.435 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB OG BOND OG HG + BOND O C + BOND C CA + + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA OG !stereo CB + + DIHEdral OG CB CA N DONO HN N DONO HG OG @@ -1693,41 +1697,41 @@ end residue SEP !phosphorylated Serine, AB-2008-11 group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.265 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom OG type=OHP charge=-0.625 end - atom P type=PP charge= 0.520 end - atom O1P type=OP1 charge=-0.720 end - atom O2P type=OP1 charge=-0.720 end - atom O3P type=OR3 charge=-0.720 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB OG bond OG P - bond P O1P - bond P O2P - bond P O3P - bond O C - bond C CA - - angle CB OG P - angle OG P O3P - angle O3P P O1P - angle O3P P O2P - - improper HA N C CB !chirality CA - improper HB1 HB2 CA OG !stereo CB - - dihedral OG CB CA N - dihedral CB OG P O3P + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.265 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM OG TYPE=OHP CHARge=-0.625 end + ATOM P TYPE=PP CHARge= 0.520 end + ATOM O1P TYPE=OP1 CHARge=-0.720 end + ATOM O2P TYPE=OP1 CHARge=-0.720 end + ATOM O3P TYPE=OR3 CHARge=-0.720 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB OG BOND OG P + BOND P O1P + BOND P O2P + BOND P O3P + BOND O C + BOND C CA + + ANGLe CB OG P + ANGLe OG P O3P + ANGLe O3P P O1P + ANGLe O3P P O2P + + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA OG !stereo CB + + DIHEdral OG CB CA N + DIHEdral CB OG P O3P DONO HN N DONO HG OG @@ -1742,68 +1746,68 @@ end residue PNS !phosphopanthetine Serine, ANGGAL-2016-02 group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.265 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom OG type=OHP charge=-0.118 end - atom P type=PP charge= 0.722 end - atom O1P type=OP1 charge=-0.364 end - atom O2P type=OP1 charge=-0.364 end - atom O3P type=OR3 charge=-0.117 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - ATOM C28 TYPE=CD28 CHARGE= 0.070 END - ATOM H28 TYPE=HD28 CHARGE=-0.013 END - ATOM H29 TYPE=HD29 CHARGE=-0.013 END - ATOM C29 TYPE=CD29 CHARGE= 0.087 END - ATOM C30 TYPE=CD30 CHARGE= 0.069 END - ATOM H31 TYPE=HD31 CHARGE=-0.013 END - ATOM H32 TYPE=HD32 CHARGE=-0.012 END - ATOM H30 TYPE=HD30 CHARGE=-0.013 END - ATOM C31 TYPE=CD31 CHARGE= 0.069 END - ATOM H34 TYPE=HD34 CHARGE=-0.013 END - ATOM H35 TYPE=HD35 CHARGE=-0.013 END - ATOM H33 TYPE=HD33 CHARGE=-0.013 END - ATOM C32 TYPE=CD32 CHARGE= 0.088 END - ATOM H36 TYPE=HD36 CHARGE=-0.013 END - ATOM O33 TYPE=OD33 CHARGE=-0.124 END - ATOM H46 TYPE=HD46 CHARGE= 0.019 END - ATOM C34 TYPE=CD34 CHARGE= 0.208 END - ATOM O35 TYPE=OD35 CHARGE=-0.430 END - ATOM N36 TYPE=ND36 CHARGE= 0.070 END - ATOM H48 TYPE=HD48 CHARGE=-0.008 END - ATOM C37 TYPE=CD37 CHARGE= 0.070 END - ATOM H37 TYPE=HD37 CHARGE=-0.012 END - ATOM H38 TYPE=HD38 CHARGE=-0.013 END - ATOM C38 TYPE=CD38 CHARGE= 0.070 END - ATOM H39 TYPE=HD39 CHARGE=-0.013 END - ATOM H4A TYPE=HD4A CHARGE=-0.013 END - ATOM C39 TYPE=CD39 CHARGE= 0.208 END - ATOM O40 TYPE=OD40 CHARGE=-0.431 END - ATOM N41 TYPE=ND41 CHARGE= 0.070 END - ATOM H41 TYPE=HD41 CHARGE=-0.008 END - ATOM C42 TYPE=CD42 CHARGE= 0.070 END - ATOM H42 TYPE=HD42 CHARGE=-0.013 END - ATOM H43 TYPE=HD43 CHARGE=-0.013 END - ATOM C43 TYPE=CD43 CHARGE= 0.070 END - ATOM H44 TYPE=HD44 CHARGE=-0.013 END - ATOM H45 TYPE=HD45 CHARGE=-0.013 END - ATOM S44 TYPE=SD44 CHARGE= 0.031 END - ATOM H47 TYPE=HD47 CHARGE=-0.046 END - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB OG bond OG P - bond P O1P - bond P O2P - bond P O3P - bond O C - bond C CA + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.265 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM OG TYPE=OHP CHARge=-0.118 end + ATOM P TYPE=PP CHARge= 0.722 end + ATOM O1P TYPE=OP1 CHARge=-0.364 end + ATOM O2P TYPE=OP1 CHARge=-0.364 end + ATOM O3P TYPE=OR3 CHARge=-0.117 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + ATOM C28 TYPE=CD28 CHARge= 0.070 END + ATOM H28 TYPE=HD28 CHARge=-0.013 END + ATOM H29 TYPE=HD29 CHARge=-0.013 END + ATOM C29 TYPE=CD29 CHARge= 0.087 END + ATOM C30 TYPE=CD30 CHARge= 0.069 END + ATOM H31 TYPE=HD31 CHARge=-0.013 END + ATOM H32 TYPE=HD32 CHARge=-0.012 END + ATOM H30 TYPE=HD30 CHARge=-0.013 END + ATOM C31 TYPE=CD31 CHARge= 0.069 END + ATOM H34 TYPE=HD34 CHARge=-0.013 END + ATOM H35 TYPE=HD35 CHARge=-0.013 END + ATOM H33 TYPE=HD33 CHARge=-0.013 END + ATOM C32 TYPE=CD32 CHARge= 0.088 END + ATOM H36 TYPE=HD36 CHARge=-0.013 END + ATOM O33 TYPE=OD33 CHARge=-0.124 END + ATOM H46 TYPE=HD46 CHARge= 0.019 END + ATOM C34 TYPE=CD34 CHARge= 0.208 END + ATOM O35 TYPE=OD35 CHARge=-0.430 END + ATOM N36 TYPE=ND36 CHARge= 0.070 END + ATOM H48 TYPE=HD48 CHARge=-0.008 END + ATOM C37 TYPE=CD37 CHARge= 0.070 END + ATOM H37 TYPE=HD37 CHARge=-0.012 END + ATOM H38 TYPE=HD38 CHARge=-0.013 END + ATOM C38 TYPE=CD38 CHARge= 0.070 END + ATOM H39 TYPE=HD39 CHARge=-0.013 END + ATOM H4A TYPE=HD4A CHARge=-0.013 END + ATOM C39 TYPE=CD39 CHARge= 0.208 END + ATOM O40 TYPE=OD40 CHARge=-0.431 END + ATOM N41 TYPE=ND41 CHARge= 0.070 END + ATOM H41 TYPE=HD41 CHARge=-0.008 END + ATOM C42 TYPE=CD42 CHARge= 0.070 END + ATOM H42 TYPE=HD42 CHARge=-0.013 END + ATOM H43 TYPE=HD43 CHARge=-0.013 END + ATOM C43 TYPE=CD43 CHARge= 0.070 END + ATOM H44 TYPE=HD44 CHARge=-0.013 END + ATOM H45 TYPE=HD45 CHARge=-0.013 END + ATOM S44 TYPE=SD44 CHARge= 0.031 END + ATOM H47 TYPE=HD47 CHARge=-0.046 END + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB OG BOND OG P + BOND P O1P + BOND P O2P + BOND P O3P + BOND O C + BOND C CA BOND C28 O3P BOND C28 H28 BOND C28 H29 @@ -1844,114 +1848,114 @@ residue PNS !phosphopanthetine Serine, ANGGAL-2016-02 BOND S44 H47 - angle CB OG P - angle OG P O3P - angle O3P P O1P - angle O3P P O2P - ANGLE P24 O27 C28 - ANGLE O27 C28 H28 - ANGLE O27 C28 H29 - ANGLE O27 C28 C29 - ANGLE H28 C28 H29 - ANGLE H28 C28 C29 - ANGLE H29 C28 C29 - ANGLE C28 C29 C30 - ANGLE C28 C29 C31 - ANGLE C28 C29 C32 - ANGLE C30 C29 C31 - ANGLE C30 C29 C32 - ANGLE C31 C29 C32 - ANGLE C29 C30 H31 - ANGLE C29 C30 H32 - ANGLE C29 C30 H30 - ANGLE H31 C30 H32 - ANGLE H31 C30 H30 - ANGLE H32 C30 H30 - ANGLE C29 C31 H34 - ANGLE C29 C31 H35 - ANGLE C29 C31 H33 - ANGLE H34 C31 H35 - ANGLE H34 C31 H33 - ANGLE H35 C31 H33 - ANGLE C29 C32 H36 - ANGLE C29 C32 O33 - ANGLE C29 C32 C34 - ANGLE H36 C32 O33 - ANGLE H36 C32 C34 - ANGLE O33 C32 C34 - ANGLE C32 O33 H46 - ANGLE C32 C34 O35 - ANGLE C32 C34 N36 - ANGLE O35 C34 N36 - ANGLE C34 N36 H48 - ANGLE C34 N36 C37 - ANGLE H48 N36 C37 - ANGLE N36 C37 H37 - ANGLE N36 C37 H38 - ANGLE N36 C37 C38 - ANGLE H37 C37 H38 - ANGLE H37 C37 C38 - ANGLE H38 C37 C38 - ANGLE C37 C38 H39 - ANGLE C37 C38 H4A - ANGLE C37 C38 C39 - ANGLE H39 C38 H4A - ANGLE H39 C38 C39 - ANGLE H4A C38 C39 - ANGLE C38 C39 O40 - ANGLE C38 C39 N41 - ANGLE O40 C39 N41 - ANGLE C39 N41 H41 - ANGLE C39 N41 C42 - ANGLE H41 N41 C42 - ANGLE N41 C42 H42 - ANGLE N41 C42 H43 - ANGLE N41 C42 C43 - ANGLE H42 C42 H43 - ANGLE H42 C42 C43 - ANGLE H43 C42 C43 - ANGLE C42 C43 H44 - ANGLE C42 C43 H45 - ANGLE C42 C43 S44 - ANGLE H44 C43 H45 - ANGLE H44 C43 S44 - ANGLE H45 C43 S44 - ANGLE C43 S44 H47 - - improper HA N C CB !chirality CA - improper HB1 HB2 CA OG !stereo CB - IMPROPER C28 O3P H28 H29 - IMPROPER C29 C28 C30 C31 - IMPROPER C30 C29 H31 H32 - IMPROPER C31 C29 H34 H35 - IMPROPER C32 C29 C34 O33 - IMPROPER C34 C32 O35 N36 - IMPROPER N36 C34 H48 C37 - IMPROPER C37 N36 H37 H38 - IMPROPER C38 C37 H39 H4A - IMPROPER C39 C38 O40 N41 - IMPROPER N41 C39 H41 C42 - IMPROPER C42 N41 H42 H43 - IMPROPER C43 C42 H44 H45 - - dihedral OG CB CA N - dihedral CB OG P O3P - DIHEDRAL C28 O27 P24 OG - DIHEDRAL C29 C28 O27 P24 - DIHEDRAL C32 C29 C28 O27 - DIHEDRAL H30 C30 C29 C28 - DIHEDRAL H33 C31 C29 C28 - DIHEDRAL C34 C32 C29 C28 - DIHEDRAL C29 C32 O33 H46 - DIHEDRAL C29 C32 C34 N36 - DIHEDRAL C32 C34 N36 C37 - DIHEDRAL C38 C37 N36 C34 - DIHEDRAL C39 C38 C37 N36 - DIHEDRAL C37 C38 C39 N41 - DIHEDRAL C38 C39 N41 C42 - DIHEDRAL C43 C42 N41 C39 - DIHEDRAL S44 C43 C42 N41 - DIHEDRAL C42 C43 S44 H47 + ANGLe CB OG P + ANGLe OG P O3P + ANGLe O3P P O1P + ANGLe O3P P O2P + ANGLe P24 O27 C28 + ANGLe O27 C28 H28 + ANGLe O27 C28 H29 + ANGLe O27 C28 C29 + ANGLe H28 C28 H29 + ANGLe H28 C28 C29 + ANGLe H29 C28 C29 + ANGLe C28 C29 C30 + ANGLe C28 C29 C31 + ANGLe C28 C29 C32 + ANGLe C30 C29 C31 + ANGLe C30 C29 C32 + ANGLe C31 C29 C32 + ANGLe C29 C30 H31 + ANGLe C29 C30 H32 + ANGLe C29 C30 H30 + ANGLe H31 C30 H32 + ANGLe H31 C30 H30 + ANGLe H32 C30 H30 + ANGLe C29 C31 H34 + ANGLe C29 C31 H35 + ANGLe C29 C31 H33 + ANGLe H34 C31 H35 + ANGLe H34 C31 H33 + ANGLe H35 C31 H33 + ANGLe C29 C32 H36 + ANGLe C29 C32 O33 + ANGLe C29 C32 C34 + ANGLe H36 C32 O33 + ANGLe H36 C32 C34 + ANGLe O33 C32 C34 + ANGLe C32 O33 H46 + ANGLe C32 C34 O35 + ANGLe C32 C34 N36 + ANGLe O35 C34 N36 + ANGLe C34 N36 H48 + ANGLe C34 N36 C37 + ANGLe H48 N36 C37 + ANGLe N36 C37 H37 + ANGLe N36 C37 H38 + ANGLe N36 C37 C38 + ANGLe H37 C37 H38 + ANGLe H37 C37 C38 + ANGLe H38 C37 C38 + ANGLe C37 C38 H39 + ANGLe C37 C38 H4A + ANGLe C37 C38 C39 + ANGLe H39 C38 H4A + ANGLe H39 C38 C39 + ANGLe H4A C38 C39 + ANGLe C38 C39 O40 + ANGLe C38 C39 N41 + ANGLe O40 C39 N41 + ANGLe C39 N41 H41 + ANGLe C39 N41 C42 + ANGLe H41 N41 C42 + ANGLe N41 C42 H42 + ANGLe N41 C42 H43 + ANGLe N41 C42 C43 + ANGLe H42 C42 H43 + ANGLe H42 C42 C43 + ANGLe H43 C42 C43 + ANGLe C42 C43 H44 + ANGLe C42 C43 H45 + ANGLe C42 C43 S44 + ANGLe H44 C43 H45 + ANGLe H44 C43 S44 + ANGLe H45 C43 S44 + ANGLe C43 S44 H47 + + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA OG !stereo CB + IMPRoper C28 O3P H28 H29 + IMPRoper C29 C28 C30 C31 + IMPRoper C30 C29 H31 H32 + IMPRoper C31 C29 H34 H35 + IMPRoper C32 C29 C34 O33 + IMPRoper C34 C32 O35 N36 + IMPRoper N36 C34 H48 C37 + IMPRoper C37 N36 H37 H38 + IMPRoper C38 C37 H39 H4A + IMPRoper C39 C38 O40 N41 + IMPRoper N41 C39 H41 C42 + IMPRoper C42 N41 H42 H43 + IMPRoper C43 C42 H44 H45 + + DIHEdral OG CB CA N + DIHEdral CB OG P O3P + DIHEdral C28 O27 P24 OG + DIHEdral C29 C28 O27 P24 + DIHEdral C32 C29 C28 O27 + DIHEdral H30 C30 C29 C28 + DIHEdral H33 C31 C29 C28 + DIHEdral C34 C32 C29 C28 + DIHEdral C29 C32 O33 H46 + DIHEdral C29 C32 C34 N36 + DIHEdral C32 C34 N36 C37 + DIHEdral C38 C37 N36 C34 + DIHEdral C39 C38 C37 N36 + DIHEdral C37 C38 C39 N41 + DIHEdral C38 C39 N41 C42 + DIHEdral C43 C42 N41 C39 + DIHEdral S44 C43 C42 N41 + DIHEdral C42 C43 S44 H47 DONO HN N DONO HG OG @@ -1964,35 +1968,35 @@ end residue THR group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH1E charge= 0.265 end - atom HB type=HA charge= 0.000 end - atom OG1 type=OH1 charge=-0.700 end - atom HG1 type=H charge= 0.435 end - atom CG2 type=CH3E charge=-0.000 end - atom HG21 type=HA charge= 0.000 end - atom HG22 type=HA charge= 0.000 end - atom HG23 type=HA charge= 0.000 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB - bond CB OG1 bond OG1 HG1 - bond CB CG2 bond CG2 HG21 bond CG2 HG22 bond CG2 HG23 - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper HB CA OG1 CG2 !stereo CB - improper HG21 HG22 CB HG23 !methyl CG2 - - dihedral OG1 CB CA N - dihedral HG21 CG2 CB CA ! UCL methyl stagger 12-MAR-00 + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH1E CHARge= 0.265 end + ATOM HB TYPE=HA CHARge= 0.000 end + ATOM OG1 TYPE=OH1 CHARge=-0.700 end + ATOM HG1 TYPE=H CHARge= 0.435 end + ATOM CG2 TYPE=CH3E CHARge=-0.000 end + ATOM HG21 TYPE=HA CHARge= 0.000 end + ATOM HG22 TYPE=HA CHARge= 0.000 end + ATOM HG23 TYPE=HA CHARge= 0.000 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB + BOND CB OG1 BOND OG1 HG1 + BOND CB CG2 BOND CG2 HG21 BOND CG2 HG22 BOND CG2 HG23 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper HB CA OG1 CG2 !stereo CB + IMPRoper HG21 HG22 CB HG23 !methyl CG2 + + DIHEdral OG1 CB CA N + DIHEdral HG21 CG2 CB CA ! UCL methyl stagger 12-MAR-00 DONO HN N DONO HG1 OG1 @@ -2004,48 +2008,48 @@ end residue TOP group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH1E charge= 0.265 end - atom HB type=HA charge= 0.000 end - atom OG1 type=OHP charge=-0.625 end - atom P type=PP charge= 0.520 end - atom O1P type=OP1 charge=-0.720 end - atom O2P type=OP1 charge=-0.720 end - atom O3P type=OR3 charge=-0.720 end - atom CG2 type=CH3E charge=-0.000 end - atom HG21 type=HA charge= 0.000 end - atom HG22 type=HA charge= 0.000 end - atom HG23 type=HA charge= 0.000 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB - bond CB OG1 bond OG1 P - bond P O1P - bond P O2P - bond P O3P - - bond CB CG2 bond CG2 HG21 bond CG2 HG22 bond CG2 HG23 - bond CA C - bond C O - - angle CB OG P - angle OG P O3P - angle O3P P O1P - angle O3P P O2P - - improper HA N C CB !chirality CA - improper HB CA OG1 CG2 !stereo CB - improper HG21 HG22 CB HG23 !methyl CG2 - - dihedral OG1 CB CA N - dihedral CB OG1 P O3P - dihedral HG21 CG2 CB CA ! UCL methyl stagger 12-MAR-00 + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH1E CHARge= 0.265 end + ATOM HB TYPE=HA CHARge= 0.000 end + ATOM OG1 TYPE=OHP CHARge=-0.625 end + ATOM P TYPE=PP CHARge= 0.520 end + ATOM O1P TYPE=OP1 CHARge=-0.720 end + ATOM O2P TYPE=OP1 CHARge=-0.720 end + ATOM O3P TYPE=OR3 CHARge=-0.720 end + ATOM CG2 TYPE=CH3E CHARge=-0.000 end + ATOM HG21 TYPE=HA CHARge= 0.000 end + ATOM HG22 TYPE=HA CHARge= 0.000 end + ATOM HG23 TYPE=HA CHARge= 0.000 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB + BOND CB OG1 BOND OG1 P + BOND P O1P + BOND P O2P + BOND P O3P + + BOND CB CG2 BOND CG2 HG21 BOND CG2 HG22 BOND CG2 HG23 + BOND CA C + BOND C O + + ANGLe CB OG P + ANGLe OG P O3P + ANGLe O3P P O1P + ANGLe O3P P O2P + + IMPRoper HA N C CB !chirality CA + IMPRoper HB CA OG1 CG2 !stereo CB + IMPRoper HG21 HG22 CB HG23 !methyl CG2 + + DIHEdral OG1 CB CA N + DIHEdral CB OG1 P O3P + DIHEdral HG21 CG2 CB CA ! UCL methyl stagger 12-MAR-00 DONO HN N DONO HG1 OG1 @@ -2057,81 +2061,81 @@ end residue TRP group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=C5W charge=-0.055 end - atom CD1 type=CR1E charge= 0.130 end - atom HD1 type=HA charge= 0.000 end - atom CD2 type=CW charge=-0.055 exclude=(CH2) end - atom NE1 type=NH1 charge=-0.570 end - atom HE1 type=H charge= 0.420 end - atom CE2 type=CW charge= 0.130 exclude=(CZ3) end - atom CE3 type=CR1E charge= 0.000 exclude=(CZ2) end - atom HE3 type=HA charge= 0.000 end - atom CZ2 type=CR1W charge= 0.000 exclude=(CE3) end - atom HZ2 type=HA charge= 0.000 end - atom CZ3 type=CR1E charge= 0.000 exclude=(CE2) end - atom HZ3 type=HA charge= 0.000 end - atom CH2 type=CR1W charge= 0.000 exclude=(CD2) end - atom HH2 type=HA charge= 0.000 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG - bond CG CD1 bond CD1 HD1 - bond CG CD2 - bond CD1 NE1 bond NE1 HE1 - bond NE1 CE2 - bond CD2 CE2 - bond CD2 CE3 bond CE3 HE3 - bond CE2 CZ2 bond CZ2 HZ2 - bond CE3 CZ3 bond CZ3 HZ3 - bond CZ2 CH2 bond CH2 HH2 - bond CZ3 CH2 - bond CA C - bond C O + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=C5W CHARge=-0.055 end + ATOM CD1 TYPE=CR1E CHARge= 0.130 end + ATOM HD1 TYPE=HA CHARge= 0.000 end + ATOM CD2 TYPE=CW CHARge=-0.055 exclude=(CH2) end + ATOM NE1 TYPE=NH1 CHARge=-0.570 end + ATOM HE1 TYPE=H CHARge= 0.420 end + ATOM CE2 TYPE=CW CHARge= 0.130 exclude=(CZ3) end + ATOM CE3 TYPE=CR1E CHARge= 0.000 exclude=(CZ2) end + ATOM HE3 TYPE=HA CHARge= 0.000 end + ATOM CZ2 TYPE=CR1W CHARge= 0.000 exclude=(CE3) end + ATOM HZ2 TYPE=HA CHARge= 0.000 end + ATOM CZ3 TYPE=CR1E CHARge= 0.000 exclude=(CE2) end + ATOM HZ3 TYPE=HA CHARge= 0.000 end + ATOM CH2 TYPE=CR1W CHARge= 0.000 exclude=(CD2) end + ATOM HH2 TYPE=HA CHARge= 0.000 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG + BOND CG CD1 BOND CD1 HD1 + BOND CG CD2 + BOND CD1 NE1 BOND NE1 HE1 + BOND NE1 CE2 + BOND CD2 CE2 + BOND CD2 CE3 BOND CE3 HE3 + BOND CE2 CZ2 BOND CZ2 HZ2 + BOND CE3 CZ3 BOND CZ3 HZ3 + BOND CZ2 CH2 BOND CH2 HH2 + BOND CZ3 CH2 + BOND CA C + BOND C O ! chirality - improper HA N C CB !chirality CA - improper HB1 HB2 CA CG !stereo CB + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA CG !stereo CB ! around the 6-ring - improper CD2 CE2 CZ2 CH2 - improper CE2 CZ2 CH2 CZ3 - improper CZ2 CH2 CZ3 CE3 - improper CH2 CZ3 CE3 CD2 - improper CZ3 CE3 CD2 CE2 - improper CE3 CD2 CE2 CZ2 + IMPRoper CD2 CE2 CZ2 CH2 + IMPRoper CE2 CZ2 CH2 CZ3 + IMPRoper CZ2 CH2 CZ3 CE3 + IMPRoper CH2 CZ3 CE3 CD2 + IMPRoper CZ3 CE3 CD2 CE2 + IMPRoper CE3 CD2 CE2 CZ2 ! link 5-ring to 6-ring - improper CD1 NE1 CE2 CZ2 - improper CD1 CG CD2 CE3 - improper NE1 CE2 CZ2 CH2 - improper NE1 CE2 CD2 CE3 - improper CG CD2 CE3 CZ3 - improper CG CD2 CE2 CZ2 + IMPRoper CD1 NE1 CE2 CZ2 + IMPRoper CD1 CG CD2 CE3 + IMPRoper NE1 CE2 CZ2 CH2 + IMPRoper NE1 CE2 CD2 CE3 + IMPRoper CG CD2 CE3 CZ3 + IMPRoper CG CD2 CE2 CZ2 ! 6-ring hydrogens - improper HZ2 CZ2 CH2 CZ3 - improper HH2 CH2 CZ3 CE3 - improper HZ3 CZ3 CH2 CZ2 - improper HE3 CE3 CZ3 CH2 + IMPRoper HZ2 CZ2 CH2 CZ3 + IMPRoper HH2 CH2 CZ3 CE3 + IMPRoper HZ3 CZ3 CH2 CZ2 + IMPRoper HE3 CE3 CZ3 CH2 ! 5-ring hydrogens and CB - improper HE1 NE1 CE2 CD2 - improper HD1 CD1 NE1 CE2 - improper CB CG CD2 CE2 + IMPRoper HE1 NE1 CE2 CD2 + IMPRoper HD1 CD1 NE1 CE2 + IMPRoper CB CG CD2 CE2 - dihedral CG CB CA N - dihedral CD1 CG CB CA + DIHEdral CG CB CA N + DIHEdral CD1 CG CB CA DONO HN N DONO HE1 NE1 @@ -2140,65 +2144,65 @@ end residue TYR group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CY charge= 0.000 exclude=(CZ) end - atom CD1 type=CR1E charge= 0.000 exclude=(CE2) end - atom HD1 type=HA charge= 0.000 end - atom CD2 type=CR1E charge= 0.000 exclude=(CE1) end - atom HD2 type=HA charge= 0.000 end - atom CE1 type=CR1E charge= 0.000 exclude=(CD2) end - atom HE1 type=HA charge= 0.000 end - atom CE2 type=CR1E charge= 0.000 exclude=(CD1) end - atom HE2 type=HA charge= 0.000 end - atom CZ type=CY2 charge= 0.265 exclude=(CG) end - atom OH type=OH1 charge=-0.700 end - atom HH type=H charge= 0.435 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG - bond CG CD1 bond CD1 HD1 - bond CG CD2 bond CD2 HD2 - bond CD1 CE1 bond CE1 HE1 - bond CD2 CE2 bond CE2 HE2 - bond CE1 CZ - bond CE2 CZ - bond CZ OH bond OH HH - bond CA C - bond C O + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CY CHARge= 0.000 exclude=(CZ) end + ATOM CD1 TYPE=CR1E CHARge= 0.000 exclude=(CE2) end + ATOM HD1 TYPE=HA CHARge= 0.000 end + ATOM CD2 TYPE=CR1E CHARge= 0.000 exclude=(CE1) end + ATOM HD2 TYPE=HA CHARge= 0.000 end + ATOM CE1 TYPE=CR1E CHARge= 0.000 exclude=(CD2) end + ATOM HE1 TYPE=HA CHARge= 0.000 end + ATOM CE2 TYPE=CR1E CHARge= 0.000 exclude=(CD1) end + ATOM HE2 TYPE=HA CHARge= 0.000 end + ATOM CZ TYPE=CY2 CHARge= 0.265 exclude=(CG) end + ATOM OH TYPE=OH1 CHARge=-0.700 end + ATOM HH TYPE=H CHARge= 0.435 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG + BOND CG CD1 BOND CD1 HD1 + BOND CG CD2 BOND CD2 HD2 + BOND CD1 CE1 BOND CE1 HE1 + BOND CD2 CE2 BOND CE2 HE2 + BOND CE1 CZ + BOND CE2 CZ + BOND CZ OH BOND OH HH + BOND CA C + BOND C O ! chirality - improper HA N C CB !chirality CA - improper HB1 HB2 CA CG !stereo CB + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA CG !stereo CB ! Hs, OH, and CB around the ring - improper HD2 CD2 CE2 CZ - improper HE2 CE2 CZ CE1 - improper OH CZ CE1 CD1 - improper HE1 CE1 CD1 CG - improper HD1 CD1 CG CD2 - improper CB CG CD2 CE2 + IMPRoper HD2 CD2 CE2 CZ + IMPRoper HE2 CE2 CZ CE1 + IMPRoper OH CZ CE1 CD1 + IMPRoper HE1 CE1 CD1 CG + IMPRoper HD1 CD1 CG CD2 + IMPRoper CB CG CD2 CE2 ! around the ring - improper CG CD1 CE1 CZ - improper CD1 CE1 CZ CE2 - improper CE1 CZ CE2 CD2 - improper CZ CE2 CD2 CG - improper CE2 CD2 CG CD1 - improper CD2 CG CD1 CE1 + IMPRoper CG CD1 CE1 CZ + IMPRoper CD1 CE1 CZ CE2 + IMPRoper CE1 CZ CE2 CD2 + IMPRoper CZ CE2 CD2 CG + IMPRoper CE2 CD2 CG CD1 + IMPRoper CD2 CG CD1 CE1 - dihedral CG CB CA N - dihedral CD1 CG CB CA - dihedral CE2 CZ OH HH ! UCL Added 12-MAR-00 + DIHEdral CG CB CA N + DIHEdral CD1 CG CB CA + DIHEdral CE2 CZ OH HH ! UCL Added 12-MAR-00 DONO HN N DONO HH OH @@ -2210,78 +2214,78 @@ end residue TYP group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CY charge= 0.000 exclude=(CZ) end - atom CD1 type=CR1E charge= 0.000 exclude=(CE2) end - atom HD1 type=HA charge= 0.000 end - atom CD2 type=CR1E charge= 0.000 exclude=(CE1) end - atom HD2 type=HA charge= 0.000 end - atom CE1 type=CR1E charge= 0.000 exclude=(CD2) end - atom HE1 type=HA charge= 0.000 end - atom CE2 type=CR1E charge= 0.000 exclude=(CD1) end - atom HE2 type=HA charge= 0.000 end - atom CZ type=CY2 charge= 0.265 exclude=(CG) end - atom OH type=OHP charge=-0.625 end - atom P type=PP charge= 0.520 end - atom O1P type=OP1 charge=-0.720 end - atom O2P type=OP1 charge=-0.720 end - atom O3P type=OR3 charge=-0.720 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG - bond CG CD1 bond CD1 HD1 - bond CG CD2 bond CD2 HD2 - bond CD1 CE1 bond CE1 HE1 - bond CD2 CE2 bond CE2 HE2 - bond CE1 CZ - bond CE2 CZ - bond CZ OH bond OH P - bond P O1P - bond P O2P - bond P O3P - bond CA C - bond C O - - angle CZ OH P - angle OH P O3P - angle O3P P O1P - angle O3P P O2P + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CY CHARge= 0.000 exclude=(CZ) end + ATOM CD1 TYPE=CR1E CHARge= 0.000 exclude=(CE2) end + ATOM HD1 TYPE=HA CHARge= 0.000 end + ATOM CD2 TYPE=CR1E CHARge= 0.000 exclude=(CE1) end + ATOM HD2 TYPE=HA CHARge= 0.000 end + ATOM CE1 TYPE=CR1E CHARge= 0.000 exclude=(CD2) end + ATOM HE1 TYPE=HA CHARge= 0.000 end + ATOM CE2 TYPE=CR1E CHARge= 0.000 exclude=(CD1) end + ATOM HE2 TYPE=HA CHARge= 0.000 end + ATOM CZ TYPE=CY2 CHARge= 0.265 exclude=(CG) end + ATOM OH TYPE=OHP CHARge=-0.625 end + ATOM P TYPE=PP CHARge= 0.520 end + ATOM O1P TYPE=OP1 CHARge=-0.720 end + ATOM O2P TYPE=OP1 CHARge=-0.720 end + ATOM O3P TYPE=OR3 CHARge=-0.720 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG + BOND CG CD1 BOND CD1 HD1 + BOND CG CD2 BOND CD2 HD2 + BOND CD1 CE1 BOND CE1 HE1 + BOND CD2 CE2 BOND CE2 HE2 + BOND CE1 CZ + BOND CE2 CZ + BOND CZ OH BOND OH P + BOND P O1P + BOND P O2P + BOND P O3P + BOND CA C + BOND C O + + ANGLe CZ OH P + ANGLe OH P O3P + ANGLe O3P P O1P + ANGLe O3P P O2P ! chirality - improper HA N C CB !chirality CA - improper HB1 HB2 CA CG !stereo CB + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA CG !stereo CB ! Hs, OH, and CB around the ring - improper HD2 CD2 CE2 CZ - improper HE2 CE2 CZ CE1 - improper OH CZ CE1 CD1 - improper HE1 CE1 CD1 CG - improper HD1 CD1 CG CD2 - improper CB CG CD2 CE2 + IMPRoper HD2 CD2 CE2 CZ + IMPRoper HE2 CE2 CZ CE1 + IMPRoper OH CZ CE1 CD1 + IMPRoper HE1 CE1 CD1 CG + IMPRoper HD1 CD1 CG CD2 + IMPRoper CB CG CD2 CE2 ! around the ring - improper CG CD1 CE1 CZ - improper CD1 CE1 CZ CE2 - improper CE1 CZ CE2 CD2 - improper CZ CE2 CD2 CG - improper CE2 CD2 CG CD1 - improper CD2 CG CD1 CE1 - !improper OH P O3P O1P ! chirality or flatness improper -37.36 + IMPRoper CG CD1 CE1 CZ + IMPRoper CD1 CE1 CZ CE2 + IMPRoper CE1 CZ CE2 CD2 + IMPRoper CZ CE2 CD2 CG + IMPRoper CE2 CD2 CG CD1 + IMPRoper CD2 CG CD1 CE1 + !IMPRoper OH P O3P O1P ! chirality or flatness IMPRoper -37.36 - dihedral CG CB CA N - dihedral CD1 CG CB CA - dihedral CE2 CZ OH P - dihedral CZ OH P O3P + DIHEdral CG CB CA N + DIHEdral CD1 CG CB CA + DIHEdral CE2 CZ OH P + DIHEdral CZ OH P O3P DONO HN N DONO HH OH @@ -2297,81 +2301,81 @@ end residue TYS group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CY charge= 0.000 exclude=(CZ) end - atom CD1 type=CR1E charge= 0.000 exclude=(CE2) end - atom HD1 type=HA charge= 0.000 end - atom CD2 type=CR1E charge= 0.000 exclude=(CE1) end - atom HD2 type=HA charge= 0.000 end - atom CE1 type=CR1E charge= 0.000 exclude=(CD2) end - atom HE1 type=HA charge= 0.000 end - atom CE2 type=CR1E charge= 0.000 exclude=(CD1) end - atom HE2 type=HA charge= 0.000 end - atom CZ type=CY2 charge= 0.265 exclude=(CG) end - atom OH type=OUF charge=-0.625 end - atom S type=SUF charge= 0.520 end - atom O1S type=OUF charge=-0.720 end - atom O2S type=OUF charge=-0.720 end - atom O3S type=OUF charge=-0.720 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG - bond CG CD1 bond CD1 HD1 - bond CG CD2 bond CD2 HD2 - bond CD1 CE1 bond CE1 HE1 - bond CD2 CE2 bond CE2 HE2 - bond CE1 CZ - bond CE2 CZ - bond CZ OH bond OH S - bond S O1S - bond S O2S - bond S O3S - bond CA C - bond C O - - angle CZ OH S - angle OH S O1S - angle OH S O2S - angle OH S O3S - angle O3S S O1S - angle O3S S O2S - angle O2S S O1S + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CY CHARge= 0.000 exclude=(CZ) end + ATOM CD1 TYPE=CR1E CHARge= 0.000 exclude=(CE2) end + ATOM HD1 TYPE=HA CHARge= 0.000 end + ATOM CD2 TYPE=CR1E CHARge= 0.000 exclude=(CE1) end + ATOM HD2 TYPE=HA CHARge= 0.000 end + ATOM CE1 TYPE=CR1E CHARge= 0.000 exclude=(CD2) end + ATOM HE1 TYPE=HA CHARge= 0.000 end + ATOM CE2 TYPE=CR1E CHARge= 0.000 exclude=(CD1) end + ATOM HE2 TYPE=HA CHARge= 0.000 end + ATOM CZ TYPE=CY2 CHARge= 0.265 exclude=(CG) end + ATOM OH TYPE=OUF CHARge=-0.625 end + ATOM S TYPE=SUF CHARge= 0.520 end + ATOM O1S TYPE=OUF CHARge=-0.720 end + ATOM O2S TYPE=OUF CHARge=-0.720 end + ATOM O3S TYPE=OUF CHARge=-0.720 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG + BOND CG CD1 BOND CD1 HD1 + BOND CG CD2 BOND CD2 HD2 + BOND CD1 CE1 BOND CE1 HE1 + BOND CD2 CE2 BOND CE2 HE2 + BOND CE1 CZ + BOND CE2 CZ + BOND CZ OH BOND OH S + BOND S O1S + BOND S O2S + BOND S O3S + BOND CA C + BOND C O + + ANGLe CZ OH S + ANGLe OH S O1S + ANGLe OH S O2S + ANGLe OH S O3S + ANGLe O3S S O1S + ANGLe O3S S O2S + ANGLe O2S S O1S ! chirality - improper HA N C CB !chirality CA - improper HB1 HB2 CA CG !stereo CB + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA CG !stereo CB ! Hs, OH, and CB around the ring - improper HD2 CD2 CE2 CZ - improper HE2 CE2 CZ CE1 - improper OH CZ CE1 CD1 - improper HE1 CE1 CD1 CG - improper HD1 CD1 CG CD2 - improper CB CG CD2 CE2 + IMPRoper HD2 CD2 CE2 CZ + IMPRoper HE2 CE2 CZ CE1 + IMPRoper OH CZ CE1 CD1 + IMPRoper HE1 CE1 CD1 CG + IMPRoper HD1 CD1 CG CD2 + IMPRoper CB CG CD2 CE2 ! around the ring - improper CG CD1 CE1 CZ - improper CD1 CE1 CZ CE2 - improper CE1 CZ CE2 CD2 - improper CZ CE2 CD2 CG - improper CE2 CD2 CG CD1 - improper CD2 CG CD1 CE1 - improper OH P O3P O1P ! chirality improper -37.36 + IMPRoper CG CD1 CE1 CZ + IMPRoper CD1 CE1 CZ CE2 + IMPRoper CE1 CZ CE2 CD2 + IMPRoper CZ CE2 CD2 CG + IMPRoper CE2 CD2 CG CD1 + IMPRoper CD2 CG CD1 CE1 + IMPRoper OH P O3P O1P ! chirality IMPRoper -37.36 - dihedral CG CB CA N - dihedral CD1 CG CB CA - dihedral CE2 CZ OH S - dihedral CZ OH S O3S + DIHEdral CG CB CA N + DIHEdral CD1 CG CB CA + DIHEdral CE2 CZ OH S + DIHEdral CZ OH S O3S DONO HN N DONO HH OH @@ -2387,78 +2391,78 @@ end residue PTR group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH2E charge= 0.000 end - atom HB1 type=HA charge= 0.000 end - atom HB2 type=HA charge= 0.000 end - atom CG type=CY charge= 0.000 exclude=(CZ) end - atom CD1 type=CR1E charge= 0.000 exclude=(CE2) end - atom HD1 type=HA charge= 0.000 end - atom CD2 type=CR1E charge= 0.000 exclude=(CE1) end - atom HD2 type=HA charge= 0.000 end - atom CE1 type=CR1E charge= 0.000 exclude=(CD2) end - atom HE1 type=HA charge= 0.000 end - atom CE2 type=CR1E charge= 0.000 exclude=(CD1) end - atom HE2 type=HA charge= 0.000 end - atom CZ type=CY2 charge= 0.265 exclude=(CG) end - atom OH type=OHP charge=-0.625 end - atom P type=PP charge= 0.520 end - atom O1P type=OP1 charge=-0.720 end - atom O2P type=OP1 charge=-0.720 end - atom O3P type=OR3 charge=-0.720 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG - bond CG CD1 bond CD1 HD1 - bond CG CD2 bond CD2 HD2 - bond CD1 CE1 bond CE1 HE1 - bond CD2 CE2 bond CE2 HE2 - bond CE1 CZ - bond CE2 CZ - bond CZ OH bond OH P - bond P O1P - bond P O2P - bond P O3P - bond CA C - bond C O - - angle CZ OH P - angle OH P O3P - angle O3P P O1P - angle O3P P O2P + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CY CHARge= 0.000 exclude=(CZ) end + ATOM CD1 TYPE=CR1E CHARge= 0.000 exclude=(CE2) end + ATOM HD1 TYPE=HA CHARge= 0.000 end + ATOM CD2 TYPE=CR1E CHARge= 0.000 exclude=(CE1) end + ATOM HD2 TYPE=HA CHARge= 0.000 end + ATOM CE1 TYPE=CR1E CHARge= 0.000 exclude=(CD2) end + ATOM HE1 TYPE=HA CHARge= 0.000 end + ATOM CE2 TYPE=CR1E CHARge= 0.000 exclude=(CD1) end + ATOM HE2 TYPE=HA CHARge= 0.000 end + ATOM CZ TYPE=CY2 CHARge= 0.265 exclude=(CG) end + ATOM OH TYPE=OHP CHARge=-0.625 end + ATOM P TYPE=PP CHARge= 0.520 end + ATOM O1P TYPE=OP1 CHARge=-0.720 end + ATOM O2P TYPE=OP1 CHARge=-0.720 end + ATOM O3P TYPE=OR3 CHARge=-0.720 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG + BOND CG CD1 BOND CD1 HD1 + BOND CG CD2 BOND CD2 HD2 + BOND CD1 CE1 BOND CE1 HE1 + BOND CD2 CE2 BOND CE2 HE2 + BOND CE1 CZ + BOND CE2 CZ + BOND CZ OH BOND OH P + BOND P O1P + BOND P O2P + BOND P O3P + BOND CA C + BOND C O + + ANGLe CZ OH P + ANGLe OH P O3P + ANGLe O3P P O1P + ANGLe O3P P O2P ! chirality - improper HA N C CB !chirality CA - improper HB1 HB2 CA CG !stereo CB + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA CG !stereo CB ! Hs, OH, and CB around the ring - improper HD2 CD2 CE2 CZ - improper HE2 CE2 CZ CE1 - improper OH CZ CE1 CD1 - improper HE1 CE1 CD1 CG - improper HD1 CD1 CG CD2 - improper CB CG CD2 CE2 + IMPRoper HD2 CD2 CE2 CZ + IMPRoper HE2 CE2 CZ CE1 + IMPRoper OH CZ CE1 CD1 + IMPRoper HE1 CE1 CD1 CG + IMPRoper HD1 CD1 CG CD2 + IMPRoper CB CG CD2 CE2 ! around the ring - improper CG CD1 CE1 CZ - improper CD1 CE1 CZ CE2 - improper CE1 CZ CE2 CD2 - improper CZ CE2 CD2 CG - improper CE2 CD2 CG CD1 - improper CD2 CG CD1 CE1 - !improper OH P O3P O1P ! chirality or flatness improper -37.36 + IMPRoper CG CD1 CE1 CZ + IMPRoper CD1 CE1 CZ CE2 + IMPRoper CE1 CZ CE2 CD2 + IMPRoper CZ CE2 CD2 CG + IMPRoper CE2 CD2 CG CD1 + IMPRoper CD2 CG CD1 CE1 + !IMPRoper OH P O3P O1P ! chirality or flatness IMPRoper -37.36 - dihedral CG CB CA N - dihedral CD1 CG CB CA - dihedral CE2 CZ OH P - dihedral CZ OH P O3P + DIHEdral CG CB CA N + DIHEdral CD1 CG CB CA + DIHEdral CE2 CZ OH P + DIHEdral CZ OH P O3P DONO HN N DONO HH OH @@ -2474,39 +2478,39 @@ end residue VAL group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH1E charge= 0.000 end - atom HB type=HA charge= 0.000 end - atom CG1 type=CH3E charge= 0.000 end - atom HG11 type=HA charge= 0.000 excl = (HG21 HG22 HG23) end - atom HG12 type=HA charge= 0.000 excl = (HG21 HG22 HG23) end - atom HG13 type=HA charge= 0.000 excl = (HG21 HG22 HG23) end - atom CG2 type=CH3E charge=-0.000 end - atom HG21 type=HA charge= 0.000 excl = (HG11 HG12 HG13) end - atom HG22 type=HA charge= 0.000 excl = (HG11 HG12 HG13) end - atom HG23 type=HA charge= 0.000 excl = (HG11 HG12 HG13) end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB - bond CB CG1 bond CG1 HG11 bond CG1 HG12 bond CG1 HG13 - bond CB CG2 bond CG2 HG21 bond CG2 HG22 bond CG2 HG23 - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper HB CA CG1 CG2 !stereo CB - improper HG11 HG12 CB HG13 !methyl G1 - improper HG21 HG22 CB HG23 !methyl G2 - - dihedral CG1 CB CA N - dihedral HG11 CG1 CB CA ! UCL methyl stagger 12-MAR-00 - dihedral HG21 CG2 CB CA ! UCL methyl stagger 12-MAR-00 + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH1E CHARge= 0.000 end + ATOM HB TYPE=HA CHARge= 0.000 end + ATOM CG1 TYPE=CH3E CHARge= 0.000 end + ATOM HG11 TYPE=HA CHARge= 0.000 excl = (HG21 HG22 HG23) end + ATOM HG12 TYPE=HA CHARge= 0.000 excl = (HG21 HG22 HG23) end + ATOM HG13 TYPE=HA CHARge= 0.000 excl = (HG21 HG22 HG23) end + ATOM CG2 TYPE=CH3E CHARge=-0.000 end + ATOM HG21 TYPE=HA CHARge= 0.000 excl = (HG11 HG12 HG13) end + ATOM HG22 TYPE=HA CHARge= 0.000 excl = (HG11 HG12 HG13) end + ATOM HG23 TYPE=HA CHARge= 0.000 excl = (HG11 HG12 HG13) end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB + BOND CB CG1 BOND CG1 HG11 BOND CG1 HG12 BOND CG1 HG13 + BOND CB CG2 BOND CG2 HG21 BOND CG2 HG22 BOND CG2 HG23 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper HB CA CG1 CG2 !stereo CB + IMPRoper HG11 HG12 CB HG13 !methyl G1 + IMPRoper HG21 HG22 CB HG23 !methyl G2 + + DIHEdral CG1 CB CA N + DIHEdral HG11 CG1 CB CA ! UCL methyl stagger 12-MAR-00 + DIHEdral HG21 CG2 CB CA ! UCL methyl stagger 12-MAR-00 DONO HN N ACCE O C @@ -2517,56 +2521,56 @@ end residue CHX !! ADDED BY MN group - atom N type=NH1 charge=-0.360 end - atom HN type=H charge= 0.260 end - atom CA type=CH1E charge= 0.000 end - atom HA type=HA charge= 0.100 end - atom CB type=CH2E charge=-0.200 end - atom HB1 type=HA charge= 0.100 end - atom HB2 type=HA charge= 0.100 end - atom CG type=CH1E charge=-0.200 end - atom HG type=HA charge= 0.100 end - atom CD1 type=CH2E charge=-0.200 end - atom HD11 type=HA charge= 0.100 end - atom HD12 type=HA charge= 0.100 end - atom CD2 type=CH2E charge=-0.200 end - atom HD21 type=HA charge= 0.100 end - atom HD22 type=HA charge= 0.100 end - atom CE1 type=CH2E charge=-0.200 end - atom HE11 type=HA charge= 0.100 end - atom HE12 type=HA charge= 0.100 end - atom CE2 type=CH2E charge=-0.200 end - atom HE21 type=HA charge= 0.100 end - atom HE22 type=HA charge= 0.100 end - atom CZ type=CH2E charge=-0.200 end - atom HZ1 type=HA charge= 0.100 end - atom HZ2 type=HA charge= 0.100 end - atom C type=C charge= 0.480 end - atom O type=O charge=-0.480 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB1 bond CB HB2 - bond CB CG bond CG CD1 bond CG CD2 bond CG HG - bond CD1 CE1 bond CD1 HD11 bond CD1 HD12 - bond CD2 CE2 bond CD2 HD21 bond CD2 HD22 - bond CE1 CZ bond CE1 HE11 bond CE1 HE12 - bond CE2 CZ bond CE2 HE21 bond CE2 HE22 - bond CZ HZ1 bond CZ HZ2 - bond CA C - bond C O - - improper HA N C CB !chirality CA - improper HB1 HB2 CA CG !stereo CB - improper HG CB CD1 CD2 !stereo CG - improper HD11 HD12 CG CE1 !stereo CD1 - improper HD21 HD22 CG CE2 !stereo CD2 - improper HE11 HE12 CE1 CZ !stereo CE1 - improper HE11 HE22 CE2 CZ !stereo CE2 - improper HZ1 HZ2 CE1 CE2 !stereo CZ - - dihedral CG CB CA N - dihedral CD1 CG CB CA + ATOM N TYPE=NH1 CHARge=-0.360 end + ATOM HN TYPE=H CHARge= 0.260 end + ATOM CA TYPE=CH1E CHARge= 0.000 end + ATOM HA TYPE=HA CHARge= 0.100 end + ATOM CB TYPE=CH2E CHARge=-0.200 end + ATOM HB1 TYPE=HA CHARge= 0.100 end + ATOM HB2 TYPE=HA CHARge= 0.100 end + ATOM CG TYPE=CH1E CHARge=-0.200 end + ATOM HG TYPE=HA CHARge= 0.100 end + ATOM CD1 TYPE=CH2E CHARge=-0.200 end + ATOM HD11 TYPE=HA CHARge= 0.100 end + ATOM HD12 TYPE=HA CHARge= 0.100 end + ATOM CD2 TYPE=CH2E CHARge=-0.200 end + ATOM HD21 TYPE=HA CHARge= 0.100 end + ATOM HD22 TYPE=HA CHARge= 0.100 end + ATOM CE1 TYPE=CH2E CHARge=-0.200 end + ATOM HE11 TYPE=HA CHARge= 0.100 end + ATOM HE12 TYPE=HA CHARge= 0.100 end + ATOM CE2 TYPE=CH2E CHARge=-0.200 end + ATOM HE21 TYPE=HA CHARge= 0.100 end + ATOM HE22 TYPE=HA CHARge= 0.100 end + ATOM CZ TYPE=CH2E CHARge=-0.200 end + ATOM HZ1 TYPE=HA CHARge= 0.100 end + ATOM HZ2 TYPE=HA CHARge= 0.100 end + ATOM C TYPE=C CHARge= 0.480 end + ATOM O TYPE=O CHARge=-0.480 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB1 BOND CB HB2 + BOND CB CG BOND CG CD1 BOND CG CD2 BOND CG HG + BOND CD1 CE1 BOND CD1 HD11 BOND CD1 HD12 + BOND CD2 CE2 BOND CD2 HD21 BOND CD2 HD22 + BOND CE1 CZ BOND CE1 HE11 BOND CE1 HE12 + BOND CE2 CZ BOND CE2 HE21 BOND CE2 HE22 + BOND CZ HZ1 BOND CZ HZ2 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA CG !stereo CB + IMPRoper HG CB CD1 CD2 !stereo CG + IMPRoper HD11 HD12 CG CE1 !stereo CD1 + IMPRoper HD21 HD22 CG CE2 !stereo CD2 + IMPRoper HE11 HE12 CE1 CZ !stereo CE1 + IMPRoper HE11 HE22 CE2 CZ !stereo CE2 + IMPRoper HZ1 HZ2 CE1 CE2 !stereo CZ + + DIHEdral CG CB CA N + DIHEdral CD1 CG CB CA DONO HN N ACCE O C @@ -2577,17 +2581,17 @@ end residue ACE group - atom CA type=CH3E charge= 0.000 end - atom HA1 type=HA charge= 0.000 end - atom HA2 type=HA charge= 0.000 end - atom HA3 type=HA charge= 0.000 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end + ATOM CA TYPE=CH3E CHARge= 0.000 end + ATOM HA1 TYPE=HA CHARge= 0.000 end + ATOM HA2 TYPE=HA CHARge= 0.000 end + ATOM HA3 TYPE=HA CHARge= 0.000 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end - bond C CA bond CA HA1 bond CA HA2 bond CA HA3 - bond C O + BOND C CA BOND CA HA1 BOND CA HA2 BOND CA HA3 + BOND C O - improper HA1 HA2 C HA3 !methyl CA + IMPRoper HA1 HA2 C HA3 !methyl CA ACCE O C end @@ -2596,54 +2600,78 @@ end residue CTN ! C-terminal for all, CONH2 at end "* - CTN" group - atom N type=NH2 charge=-0.520 end - atom H1 type=H charge= 0.260 end - atom H2 type=H charge= 0.260 end + ATOM N TYPE=NH2 CHARge=-0.520 end + ATOM H1 TYPE=H CHARge= 0.260 end + ATOM H2 TYPE=H CHARge= 0.260 end - bond N H1 - bond N H2 + BOND N H1 + BOND N H2 DONO H1 N DONO H2 N end +!---------------------------------------------------------------------- + +residue NME ! C-terminal N-Methyl ! Added by M. Reau + group + ATOM HA3 TYPE=HA CHARge= 0.000 end + ATOM CA TYPE=CH3E CHARge= 0.200 end + ATOM HA1 TYPE=HA CHARge= 0.000 end + ATOM HA2 TYPE=HA CHARge= 0.000 end + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + + BOND HA3 CA + BOND CA HA1 + BOND CA HA2 + BOND CA N + BOND N HN + + DONO HN N + + IMPRoper HA1 HA2 N HA3 !methyl CA + +end + + !---------------------------------------------------------------------- residue DUM group - atom DUM type=DD charge= 0.000 end - atom MAP type=DD charge= 0.000 end + ATOM DUM TYPE=DD CHARge= 0.000 end + ATOM MAP TYPE=DD CHARge= 0.000 end end !---------------------------------------------------------------------- residue DDZ ! THR with CH3 replaced by OH group - atom N type=NH1 charge=-0.570 end - atom HN type=H charge= 0.370 end - atom CA type=CH1E charge= 0.200 end - atom HA type=HA charge= 0.000 end - atom CB type=CH1E charge= 0.330 end - atom HB type=HA charge= 0.000 end - atom OG1 type=OH1 charge=-0.600 end - atom HG1 type=H charge= 0.435 end - atom OG2 type=OH1 charge=-0.600 end - atom HG2 type=H charge= 0.435 end - atom C type=C charge= 0.500 end - atom O type=O charge=-0.500 end - - bond N HN - bond N CA bond CA HA - bond CA CB bond CB HB - bond CB OG1 bond OG1 HG1 - bond CB OG2 bond OG2 HG2 - bond CA C - bond C O - - improper HA N C CB !chirality CA - - dihedral OG1 CB CA N + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH1E CHARge= 0.330 end + ATOM HB TYPE=HA CHARge= 0.000 end + ATOM OG1 TYPE=OH1 CHARge=-0.600 end + ATOM HG1 TYPE=H CHARge= 0.435 end + ATOM OG2 TYPE=OH1 CHARge=-0.600 end + ATOM HG2 TYPE=H CHARge= 0.435 end + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA BOND CA HA + BOND CA CB BOND CB HB + BOND CB OG1 BOND OG1 HG1 + BOND CB OG2 BOND OG2 HG2 + BOND CA C + BOND C O + + IMPRoper HA N C CB !chirality CA + + DIHEdral OG1 CB CA N DONO HN N DONO HG1 OG1 @@ -2655,29 +2683,195 @@ end !---------------------------------------------------------------------- +RESIdue QSR ! Added by Rodrigo Honorato / Alexandre Bonvin 06/01/2021 + + group + ATOM N TYPE=NH1 CHARge=-0.570 end + ATOM HN TYPE=H CHARge= 0.370 end + ATOM CA TYPE=CH1E CHARge= 0.200 end + ATOM HA TYPE=HA CHARge= 0.000 end + ATOM CB TYPE=CH2E CHARge= 0.000 end + ATOM HB1 TYPE=HA CHARge= 0.000 end + ATOM HB2 TYPE=HA CHARge= 0.000 end + ATOM CG TYPE=CH2E CHARge= 0.000 end + ATOM HG1 TYPE=HA CHARge= 0.000 end + ATOM HG2 TYPE=HA CHARge= 0.000 end + ATOM CD TYPE=C CHARge= 0.500 end + ATOM OE1 TYPE=O CHARge=-0.500 end + ATOM NE2 TYPE=NH1 CHARge=-0.570 end + ATOM HE2 TYPE=H CHARge= 0.370 end + ATOM CSA TYPE=CH2E CHARge= 0.200 end + ATOM HSA1 TYPE=HA CHARge= 0.000 end + ATOM HSA2 TYPE=HA CHARge= 0.000 end + ATOM CSB TYPE=CH2E CHARge= 0.000 end + ATOM HSB1 TYPE=HA CHARge= 0.000 end + ATOM HSB2 TYPE=HA CHARge= 0.000 end + ! serotonin + ATOM HSE1 TYPE=H CHARge= 0.420 end + ATOM NSE1 TYPE=NH1 CHARge=-0.570 end + ATOM CSD1 TYPE=CR1E CHARge= 0.130 end + ATOM HSD1 TYPE=HA CHARge= 0.000 end + ATOM CSG TYPE=C5W CHARge=-0.055 end + ATOM CSD2 TYPE=CW CHARge=-0.055 exclude=(CSH2) end + ATOM CSE2 TYPE=CW CHARge= 0.130 exclude=(CSZ3) end + ATOM CSE3 TYPE=CR1E CHARge= 0.000 exclude=(CSZ2) end + ATOM HSE3 TYPE=HA CHARge= 0.000 end + ATOM CSZ3 TYPE=CY2 CHARge= 0.265 exclude=(CSE2) end + ATOM OSZ3 TYPE=OH1 CHARge=-0.700 end + ATOM HSZ3 TYPE=H CHARge= 0.435 end + ATOM CSH2 TYPE=CR1W CHARge= 0.000 exclude=(CSE2) end + ATOM HSH2 TYPE=HA CHARge= 0.000 end + ATOM CSZ2 TYPE=CR1W CHARge= 0.000 exclude=(CSE3) end + ATOM HSZ2 TYPE=HA CHARge= 0.000 end + ! + ATOM C TYPE=C CHARge= 0.500 end + ATOM O TYPE=O CHARge=-0.500 end + + BOND N HN + BOND N CA + BOND CA C BOND CA HA + BOND CA CB + BOND CB CG BOND CB HB1 BOND CB HB2 + BOND CG CD BOND CG HG1 BOND CG HG2 + BOND CD OE1 BOND CD NE2 + BOND NE2 CSA BOND NE2 HE2 + BOND CSA CSB BOND CSA HSA1 BOND CSA HSA2 + BOND CSB CSG BOND CSB HSB1 BOND CSB HSB2 + BOND CSG CSD2 BOND CSG CSD1 + BOND CSD2 CSE2 BOND CSD2 CSE3 + BOND CSE2 NSE1 BOND CSE2 CSZ2 + BOND CSZ2 CSH2 BOND CSZ2 HSZ2 + BOND CSH2 CSZ3 BOND CSH2 HSH2 + BOND CSZ3 CSE3 BOND CSZ3 OSZ3 BOND OSZ3 HSZ3 + BOND CSE3 HSE3 + BOND NSE1 CSD1 BOND NSE1 HSE1 + BOND CSD1 HSD1 + BOND C O + + ANGLe HSE1 NSE1 CSD1 + ANGLe HSE1 NSE1 CSE2 + ANGLe CSD1 NSE1 CSE2 + ANGLe NSE1 CSD1 HSD1 + ANGLe NSE1 CSD1 CSG + ANGLe HSD1 CSD1 CSG + ANGLe CSD1 CSG CSB + ANGLe CSD1 CSG CSD2 + ANGLe CSB CSG CSD2 + ANGLe CSG CSB HSB2 + ANGLe CSG CSB HSB1 + ANGLe CSG CSB CSA + ANGLe HSB2 CSB HSB1 + ANGLe HSB2 CSB CSA + ANGLe HSB1 CSB CSA + ANGLe CSB CSA HSA2 + ANGLe CSB CSA HSA1 + ANGLe CSB CSA NE2 + ANGLe HSA2 CSA HSA1 + ANGLe HSA2 CSA NE2 + ANGLe HSA1 CSA NE2 + ANGLe CSA NE2 HE2 + ANGLe CSG CSD2 CSE3 + ANGLe CSG CSD2 CSE2 + ANGLe CSE3 CSD2 CSE2 + ANGLe CSD2 CSE3 HSE3 + ANGLe CSD2 CSE3 CSZ3 + ANGLe HSE3 CSE3 CSZ3 + ANGLe CSE3 CSZ3 OSZ3 + ANGLe CSE3 CSZ3 CSH2 + ANGLe OSZ3 CSZ3 CSH2 + ANGLe CSZ3 OSZ3 HO1 + ANGLe CSZ3 CSH2 HSH2 + ANGLe CSZ3 CSH2 CSZ2 + ANGLe HSH2 CSH2 CSZ2 + ANGLe CSH2 CSZ2 HSZ2 + ANGLe CSH2 CSZ2 CSE2 + ANGLe HSZ2 CSZ2 CSE2 + ANGLe NSE1 CSE2 CSD2 + ANGLe NSE1 CSE2 CSZ2 + ANGLe CSD2 CSE2 CSZ2 + + ! around the 6-ring + IMPRoper CSD2 CSE2 CSZ2 CSH2 + IMPRoper CSE2 CSZ2 CSH2 CSZ3 + IMPRoper CSZ2 CSH2 CSZ3 CSE3 + IMPRoper CSH2 CSZ3 CSE3 CSD2 + IMPRoper CSZ3 CSE3 CSD2 CSE2 + IMPRoper CSE3 CSD2 CSE2 CSZ2 + + ! link 5-ring to 6-ring + IMPRoper CSD1 NSE1 CSE2 CSZ2 + IMPRoper CSD1 CSG CSD2 CSE3 + IMPRoper NSE1 CSE2 CSZ2 CSH2 + IMPRoper NSE1 CSE2 CSD2 CSE3 + IMPRoper CSG CSD2 CSE3 CSZ3 + IMPRoper CSG CSD2 CSE2 CSZ2 + + ! 6-ring hydrogens + IMPRoper HSZ2 CSZ2 CSH2 CSZ3 + IMPRoper HSH2 CSH2 CSZ3 CSE3 + IMPRoper OSZ3 CSZ3 CSH2 CSZ2 + IMPRoper HSE3 CSE3 CSZ3 CSH2 + + ! 5-ring hydrogens and CB + IMPRoper HSE1 NSE1 CSE2 CSD2 + IMPRoper HSD1 CSD1 NSE1 CSE2 + IMPRoper CSB CSG CSD2 CSE2 + + ! planarity of side-chain CO-N BOND + IMPRoper CD CG OE1 NE2 ! planar -C + IMPRoper NE2 CD CSA HE2 ! planar +N + IMPRoper CG CD NE2 HE2 ! ANGLe across peptide plane + IMPRoper CG CD NE2 CSA ! ANGLe across peptide plane + + ! + IMPRoper HA N C CB !chirality CA + IMPRoper HB1 HB2 CA CG !stereo CB + IMPRoper HG2 HG1 CB CD !stereo CG + IMPRoper HSA1 HSA2 NE2 CSB !stereo CSA + IMPRoper HSB1 HSB2 CSA CSG !stereo CSB + + DIHEdral CSB CSA NE2 HE2 + DIHEdral CSG CSB CSA NE2 + DIHEdral CSD2 CSG CSB CSA + DIHEdral CSH2 CSZ3 OSZ3 HSZ3 + DIHEdral CG CB CA N + DIHEdral CD CG CB CA + DIHEdral OE1 CD CG CB + + DONO HN N + DONO HE2 NE2 + DONO HSE1 NSE1 + DONO HSZ3 OSZ3 + ACCE OSZ3 CSZ3 + ACCE OE1 CD + ACCE O C + + END + +!---------------------------------------------------------------------- presidue NTER ! patch as "NTER - *" to any except PRO group - modify atom +N type=NH3 charge=-0.300 end - delete atom +HN end - add atom +HT1 type=HC charge= 0.330 end - add atom +HT2 type=HC charge= 0.330 end - add atom +HT3 type=HC charge= 0.330 end - modify atom +CA charge= 0.310 end - - add bond +HT1 +N - add bond +HT2 +N - add bond +HT3 +N - - add angle +HT1 +N +HT2 - add angle +HT2 +N +HT3 - add angle +HT2 +N +CA - add angle +HT1 +N +HT3 - add angle +HT1 +N +CA - add angle +HT3 +N +CA - add improper +HT1 +HT2 +CA +HT3 !methyl N ??? - - add dihedral +C +CA +N +HT1 ! UCL (12-MAR-00) + modify ATOM +N TYPE=NH3 CHARge=-0.300 end + delete ATOM +HN end + add ATOM +HT1 TYPE=HC CHARge= 0.330 end + add ATOM +HT2 TYPE=HC CHARge= 0.330 end + add ATOM +HT3 TYPE=HC CHARge= 0.330 end + modify ATOM +CA CHARge= 0.310 end + + add BOND +HT1 +N + add BOND +HT2 +N + add BOND +HT3 +N + + add ANGLe +HT1 +N +HT2 + add ANGLe +HT2 +N +HT3 + add ANGLe +HT2 +N +CA + add ANGLe +HT1 +N +HT3 + add ANGLe +HT1 +N +CA + add ANGLe +HT3 +N +CA + add IMPRoper +HT1 +HT2 +CA +HT3 !methyl N ??? + + add DIHEdral +C +CA +N +HT1 ! UCL (12-MAR-00) ADD DONOr +HT1 +N ADD DONOr +HT2 +N @@ -2687,23 +2881,23 @@ end !---------------------------------------------------------------------- presidue PROP ! N-terminal for PRO: "PROP - PRO" -! the charges are guessed from making the residue have charge +1 -! and keeping the same charge on N as in NTER (Michael Nilges) - modify atom +CD charge= 0.320 end - modify atom +CA charge= 0.320 end - modify atom +N type=NH3 charge=-0.300 end - add atom +HT1 type=HC charge= 0.330 end - add atom +HT2 type=HC charge= 0.330 end - - add bond +HT1 +N - add bond +HT2 +N - - add angle +HT1 +N +HT2 - add angle +HT2 +N +CA - add angle +HT1 +N +CD - add angle +HT1 +N +CA - add angle +CD +N +HT2 - add improper +HT1 +HT2 +CA +CD !stereo N +! the CHARges are guessed from making the residue have CHARge +1 +! and keeping the same CHARge on N as in NTER (Michael Nilges) + modify ATOM +CD CHARge= 0.320 end + modify ATOM +CA CHARge= 0.320 end + modify ATOM +N TYPE=NH3 CHARge=-0.300 end + add ATOM +HT1 TYPE=HC CHARge= 0.330 end + add ATOM +HT2 TYPE=HC CHARge= 0.330 end + + add BOND +HT1 +N + add BOND +HT2 +N + + add ANGLe +HT1 +N +HT2 + add ANGLe +HT2 +N +CA + add ANGLe +HT1 +N +CD + add ANGLe +HT1 +N +CA + add ANGLe +CD +N +HT2 + add IMPRoper +HT1 +HT2 +CA +CD !stereo N ADD DONOr +HT1 +N ADD DONOr +HT2 +N @@ -2712,38 +2906,38 @@ end !---------------------------------------------------------------------- presidue CTER ! C-terminal for all amino acids "* - CTER" -! charge on -C changed from 0.700 to make group -1, Michael Nilges +! CHARge on -C changed from 0.700 to make group -1, Michael Nilges group - modify atom -CA charge= 0.100 end - modify atom -C charge= 0.700 end - modify atom -O type=OC charge=-0.800 end - add atom -OXT type=OC charge=-0.800 end + modify ATOM -CA CHARge= 0.100 end + modify ATOM -C CHARge= 0.700 end + modify ATOM -O TYPE=OC CHARge=-0.800 end + add ATOM -OXT TYPE=OC CHARge=-0.800 end - add bond -C -OXT + add BOND -C -OXT - add angle -CA -C -OXT - add angle -O -C -OXT + add ANGLe -CA -C -OXT + add ANGLe -O -C -OXT - add improper -C -CA -OXT -O + add IMPRoper -C -CA -OXT -O - add dihedral -N -CA -C -O ! UCL (12-MAR-00) + add DIHEdral -N -CA -C -O ! UCL (12-MAR-00) ADD ACCEptor -OXT -C end !---------------------------------------------------------------------- -presidue PCTN ! peptide bond patch for explitic C-terminal CTN residue - add bond -C +N +presidue PCTN ! peptide BOND patch for explitic C-terminal CTN residue + add BOND -C +N - add angle -CA -C +N - add angle -O -C +N - add angle -C +N +H1 - add angle -C +N +H2 + add ANGLe -CA -C +N + add ANGLe -O -C +N + add ANGLe -C +N +H1 + add ANGLe -C +N +H2 - add improper -C -CA +N -O ! planar -C - add improper +N -C +H1 +H2 ! planar +N - add improper -CA -C +N +H1 ! angle across peptide plane + add IMPRoper -C -CA +N -O ! planar -C + add IMPRoper +N -C +H1 +H2 ! planar +N + add IMPRoper -CA -C +N +H1 ! ANGLe across peptide plane ADD DONOR -H1 -NT ADD DONOR -H2 -NT @@ -2752,30 +2946,30 @@ end !---------------------------------------------------------------------- presidue CTN ! C-terminal for all, CONH2 at end "* - CTN" -! charges not consistent with rest, Michael Nilges +! CHARges not consistent with rest, Michael Nilges group - modify atom -C charge= 0.48 end - modify atom -O charge=-0.48 end - add atom -NT type=NH2 charge=-0.52 end - add atom -H1 type=H charge= 0.26 end - add atom -H2 type=H charge= 0.26 end + modify ATOM -C CHARge= 0.48 end + modify ATOM -O CHARge=-0.48 end + add ATOM -NT TYPE=NH2 CHARge=-0.52 end + add ATOM -H1 TYPE=H CHARge= 0.26 end + add ATOM -H2 TYPE=H CHARge= 0.26 end - add bond -C -NT - add bond -NT -H1 - add bond -NT -H2 + add BOND -C -NT + add BOND -NT -H1 + add BOND -NT -H2 - add angle -CA -C -NT - add angle -O -C -NT - add angle -CA -C -O - add angle -C -NT -H1 - add angle -C -NT -H2 - add angle -H1 -NT -H2 + add ANGLe -CA -C -NT + add ANGLe -O -C -NT + add ANGLe -CA -C -O + add ANGLe -C -NT -H1 + add ANGLe -C -NT -H2 + add ANGLe -H1 -NT -H2 - add improper -C -CA -NT -O - add improper -C -NT -O -H1 - add improper -NT -H1 -H2 -C + add IMPRoper -C -CA -NT -O + add IMPRoper -C -NT -O -H1 + add IMPRoper -NT -H1 -H2 -C - add dihedral -N -CA -C -NT ! UCL (12-MAR-00) + add DIHEdral -N -CA -C -NT ! UCL (12-MAR-00) ADD DONOR -H1 -NT ADD DONOR -H2 -NT @@ -2784,122 +2978,122 @@ end !---------------------------------------------------------------------- -presidue PEPT ! PEPTide bond link, for all except the *(-) - (+)PRO link +presidue PEPT ! PEPTide BOND link, for all except the *(-) - (+)PRO link ! "*(-) - PEPT - (+)*: - add bond -C +N + add BOND -C +N - add angle -CA -C +N - add angle -O -C +N - add angle -C +N +CA - add angle -C +N +HN + add ANGLe -CA -C +N + add ANGLe -O -C +N + add ANGLe -C +N +CA + add ANGLe -C +N +HN - add improper -C -CA +N -O ! planar -C - add improper +N -C +CA +HN ! planar +N - add improper -CA -C +N +CA ! angle across peptide plane + add IMPRoper -C -CA +N -O ! planar -C + add IMPRoper +N -C +CA +HN ! planar +N + add IMPRoper -CA -C +N +CA ! ANGLe across peptide plane ! phi/psi related topology UCL 05-JUL-01 - add dihedral -C +N +CA +C mult 6 - add dihedral -C +N +CA +CB mult 6 - add dihedral -CB -CA -C +N mult 6 - add dihedral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 + add DIHEdral -C +N +CA +C mult 6 + add DIHEdral -C +N +CA +CB mult 6 + add DIHEdral -CB -CA -C +N mult 6 + add DIHEdral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 end !---------------------------------------------------------------------- -presidue DPEP ! delete PEPTide bond link, for all except the *(-) - (+)PRO link +presidue DPEP ! delete PEPTide BOND link, for all except the *(-) - (+)PRO link ! "*(-) - PEPT - (+)*:, ATB 07/10/10 ! This will also work for peptide links involving GLY except that - ! harmless error messages will be produced about not finding certain dihedrals. - delete bond -C +N + ! harmless error messages will be produced about not finding certain DIHEdrals. + delete BOND -C +N - delete angle -CA -C +N - delete angle -O -C +N - delete angle -C +N +CA - delete angle -C +N +HN + delete ANGLe -CA -C +N + delete ANGLe -O -C +N + delete ANGLe -C +N +CA + delete ANGLe -C +N +HN - delete improper -C -CA +N -O ! planar -C - delete improper +N -C +CA +HN ! planar +N - delete improper -CA -C +N +CA ! angle across peptide plane + delete IMPRoper -C -CA +N -O ! planar -C + delete IMPRoper +N -C +CA +HN ! planar +N + delete IMPRoper -CA -C +N +CA ! ANGLe across peptide plane ! phi/psi related topology UCL 05-JUL-01 - delete dihedral -C +N +CA +C mult 6 - delete dihedral -C +N +CA +CB mult 6 - delete dihedral -CB -CA -C +N mult 6 - delete dihedral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 + delete DIHEdral -C +N +CA +C mult 6 + delete DIHEdral -C +N +CA +CB mult 6 + delete DIHEdral -CB -CA -C +N mult 6 + delete DIHEdral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 end !---------------------------------------------------------------------- presidue PEPP ! for ...*(-) - (+)PRO link, same as PEPT except - ! replacement H by CD and improper +N +CA +CD -C - add bond -C +N + ! replacement H by CD and IMPRoper +N +CA +CD -C + add BOND -C +N - add angle -CA -C +N - add angle -O -C +N - add angle -C +N +CA - add angle -C +N +CD + add ANGLe -CA -C +N + add ANGLe -O -C +N + add ANGLe -C +N +CA + add ANGLe -C +N +CD ! ADD DIHEdral -C +N +CA +C ! taken out since related to phi MN 18-MAR-02 ! ADD DIHEdral -N -CA -C +N ! taken out since equivalent below MN 18-MAR-02 -! ADD DIHEdral -CA -C +N +CA ! taken out since improper below MN 18-MAR-02 +! ADD DIHEdral -CA -C +N +CA ! taken out since IMPRoper below MN 18-MAR-02 - add improper -C -CA +N -O ! planar -C - add improper +N -C +CA +CD ! planar +N - add improper -CA -C +N +CA ! angle across peptide plane + add IMPRoper -C -CA +N -O ! planar -C + add IMPRoper +N -C +CA +CD ! planar +N + add IMPRoper -CA -C +N +CA ! ANGLe across peptide plane -! psi related topology N.B. phi is fixed by ring bonding 05-JUL-01 +! psi related topology N.B. phi is fixed by ring BONDing 05-JUL-01 - add dihedral -CB -CA -C +N mult 6 - add dihedral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 + add DIHEdral -CB -CA -C +N mult 6 + add DIHEdral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 end !---------------------------------------------------------------------- -presidue DPPP ! delete peptide bond link for ...*(-) - (+)PRO link, same as PEPT except - ! replacement H by CD and improper +N +CA +CD -C, ATB 07/10/10 +presidue DPPP ! delete peptide BOND link for ...*(-) - (+)PRO link, same as PEPT except + ! replacement H by CD and IMPRoper +N +CA +CD -C, ATB 07/10/10 ! This will also work for peptide links involving GLY except that - ! harmless error messages will be produced about not finding certain dihedrals. - delete bond -C +N + ! harmless error messages will be produced about not finding certain DIHEdrals. + delete BOND -C +N - delete angle -CA -C +N - delete angle -O -C +N - delete angle -C +N +CA - delete angle -C +N +CD + delete ANGLe -CA -C +N + delete ANGLe -O -C +N + delete ANGLe -C +N +CA + delete ANGLe -C +N +CD ! DELETE DIHEdral -C +N +CA +C ! taken out since related to phi MN 18-MAR-02 ! DELETE DIHEdral -N -CA -C +N ! taken out since equivalent below MN 18-MAR-02 -! DELETE DIHEdral -CA -C +N +CA ! taken out since improper below MN 18-MAR-02 +! DELETE DIHEdral -CA -C +N +CA ! taken out since IMPRoper below MN 18-MAR-02 - delete improper -C -CA +N -O ! planar -C - delete improper +N -C +CA +CD ! planar +N - delete improper -CA -C +N +CA ! angle across peptide plane + delete IMPRoper -C -CA +N -O ! planar -C + delete IMPRoper +N -C +CA +CD ! planar +N + delete IMPRoper -CA -C +N +CA ! ANGLe across peptide plane -! psi related topology N.B. phi is fixed by ring bonding 05-JUL-01 +! psi related topology N.B. phi is fixed by ring BONDing 05-JUL-01 - delete dihedral -CB -CA -C +N mult 6 - delete dihedral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 + delete DIHEdral -CB -CA -C +N mult 6 + delete DIHEdral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 end !---------------------------------------------------------------------- presidue PPGP ! for GLY(-) - (+)PRO link, same as PEPT except - ! replacement H by CD and improper +N +CA +CD -C - add bond -C +N + ! replacement H by CD and IMPRoper +N +CA +CD -C + add BOND -C +N - add angle -CA -C +N - add angle -O -C +N - add angle -C +N +CA - add angle -C +N +CD + add ANGLe -CA -C +N + add ANGLe -O -C +N + add ANGLe -C +N +CA + add ANGLe -C +N +CD ! ADD DIHEdral -C +N +CA +C ! taken out since related to phi MN 18-MAR-02 ! ADD DIHEdral -N -CA -C +N ! taken out since equivalent below MN 18-MAR-02 -! ADD DIHEdral -CA -C +N +CA ! taken out since improper below MN 18-MAR-02 +! ADD DIHEdral -CA -C +N +CA ! taken out since IMPRoper below MN 18-MAR-02 - add improper -C -CA +N -O ! planar -C - add improper +N -C +CA +CD ! planar +N - add improper -CA -C +N +CA ! angle across peptide plane + add IMPRoper -C -CA +N -O ! planar -C + add IMPRoper +N -C +CA +CD ! planar +N + add IMPRoper -CA -C +N +CA ! ANGLe across peptide plane end @@ -2907,97 +3101,97 @@ end PRESidue PPGG { for GLY (-) - (+) GLY LINK } - add bond -C +N + add BOND -C +N - add angle -CA -C +N - add angle -O -C +N - add angle -C +N +CA - add angle -C +N +HN + add ANGLe -CA -C +N + add ANGLe -O -C +N + add ANGLe -C +N +CA + add ANGLe -C +N +HN - add improper -C -CA +N -O ! planar -C - add improper +N -C +CA +HN ! planar +N - add improper -CA -C +N +CA ! angle across peptide plane + add IMPRoper -C -CA +N -O ! planar -C + add IMPRoper +N -C +CA +HN ! planar +N + add IMPRoper -CA -C +N +CA ! ANGLe across peptide plane ! phi/psi related topology UCL 05-JUL-01 - add dihedral -C +N +CA +C mult 6 + add DIHEdral -C +N +CA +C mult 6 end !---------------------------------------------------------------------- PRESidue PPG1 { for ...*(-) - (+) GLY LINK } - add bond -C +N + add BOND -C +N - add angle -CA -C +N - add angle -O -C +N - add angle -C +N +CA - add angle -C +N +HN + add ANGLe -CA -C +N + add ANGLe -O -C +N + add ANGLe -C +N +CA + add ANGLe -C +N +HN - add improper -C -CA +N -O ! planar -C - add improper +N -C +CA +HN ! planar +N - add improper -CA -C +N +CA ! angle across peptide plane + add IMPRoper -C -CA +N -O ! planar -C + add IMPRoper +N -C +CA +HN ! planar +N + add IMPRoper -CA -C +N +CA ! ANGLe across peptide plane ! phi/psi related topology UCL 05-JUL-01 - add dihedral -C +N +CA +C mult 6 - add dihedral -CB -CA -C +N mult 6 - add dihedral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 + add DIHEdral -C +N +CA +C mult 6 + add DIHEdral -CB -CA -C +N mult 6 + add DIHEdral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 end !---------------------------------------------------------------------- PRESidue PPG2 { for ... GLY(-) - (+) * LINK } - add bond -C +N + add BOND -C +N - add angle -CA -C +N - add angle -O -C +N - add angle -C +N +CA - add angle -C +N +HN + add ANGLe -CA -C +N + add ANGLe -O -C +N + add ANGLe -C +N +CA + add ANGLe -C +N +HN - add improper -C -CA +N -O ! planar -C - add improper +N -C +CA +HN ! planar +N - add improper -CA -C +N +CA ! angle across peptide plane + add IMPRoper -C -CA +N -O ! planar -C + add IMPRoper +N -C +CA +HN ! planar +N + add IMPRoper -CA -C +N +CA ! ANGLe across peptide plane ! phi/psi related topology UCL 05-JUL-01 - add dihedral -C +N +CA +C mult 6 - add dihedral -C +N +CA +CB mult 6 + add DIHEdral -C +N +CA +C mult 6 + add DIHEdral -C +N +CA +CB mult 6 end !---------------------------------------------------------------------- presidue DISU ! disulfide bridge ...CYS - DISU - CYS... group - delete atom 1HG end - modify atom 1CB charge= 0.300 end - MODIfy ATOM 1SG TYPE=S charge=-0.300 end + delete ATOM 1HG end + modify ATOM 1CB CHARge= 0.300 end + MODIfy ATOM 1SG TYPE=S CHARge=-0.300 end group - delete atom 2HG end - modify atom 2CB charge= 0.300 end - MODIfy ATOM 2SG TYPE=S charge=-0.300 end + delete ATOM 2HG end + modify ATOM 2CB CHARge= 0.300 end + MODIfy ATOM 2SG TYPE=S CHARge=-0.300 end - add bond 1SG 2SG + add BOND 1SG 2SG - add angle 1CB 1SG 2SG - add angle 1SG 2SG 2CB + add ANGLe 1CB 1SG 2SG + add ANGLe 1SG 2SG 2CB - add dihedral 1CB 1SG 2SG 2CB mult 6 ! UCL modified 12-MAR-00 & 07-JUL-01 + add DIHEdral 1CB 1SG 2SG 2CB mult 6 ! UCL modified 12-MAR-00 & 07-JUL-01 end !---------------------------------------------------------------------- presidue DISN ! disulfide bridge ...CYS - DISU - CYS... - ! w/o the actual bond + ! w/o the actual BOND group - delete atom 1HG end - modify atom 1CB charge= 0.300 end - MODIfy ATOM 1SG TYPE=S charge=-0.300 end + delete ATOM 1HG end + modify ATOM 1CB CHARge= 0.300 end + MODIfy ATOM 1SG TYPE=S CHARge=-0.300 end group - delete atom 2HG end - modify atom 2CB charge= 0.300 end - MODIfy ATOM 2SG TYPE=S charge=-0.300 end + delete ATOM 2HG end + modify ATOM 2CB CHARge= 0.300 end + MODIfy ATOM 2SG TYPE=S CHARge=-0.300 end end !---------------------------------------------------------------------- @@ -3005,35 +3199,35 @@ end presidue CYNH ! deprotonated CYS group - delete atom 1HG end - modify atom 1CB charge= 0.000 end - MODIfy ATOM 1SG TYPE=S charge=-0.500 end + delete ATOM 1HG end + modify ATOM 1CB CHARge= 0.000 end + MODIfy ATOM 1SG TYPE=S CHARge=-0.500 end end !---------------------------------------------------------------------- presidue LTOD ! change from L to D amino acid - delete improper HA N C CB - add improper HA C N CB + delete IMPRoper HA N C CB + add IMPRoper HA C N CB end !---------------------------------------------------------------------- presidue DTOL ! change from L to D amino acid - delete improper HA C N CB - add improper HA N C CB + delete IMPRoper HA C N CB + add IMPRoper HA N C CB end !---------------------------------------------------------------------- -presidue CISP ! change from trans to cis peptide bond - modify atom C type=CCIS end +presidue CISP ! change from trans to cis peptide BOND + modify ATOM C TYPE=CCIS end end !---------------------------------------------------------------------- -presidue CIPP ! change from trans to cis peptide bond. not necessary to have separate patch - modify atom C type=CCIS end +presidue CIPP ! change from trans to cis peptide BOND. not necessary to have separate patch + modify ATOM C TYPE=CCIS end end !-------------------------------------------------------------------------- @@ -3073,7 +3267,7 @@ END {HISD} !---------------------------------------------------------------------- -PRESidue DCA2 ! Patch to add a single bond from an ASP COO- group to a calcium ion +PRESidue DCA2 ! Patch to add a single BOND from an ASP COO- group to a calcium ion ADD BOND 1OD1 2CA+2 @@ -3081,7 +3275,7 @@ END !---------------------------------------------------------------------- -PRESidue ECA2 ! Patch to add a single bond from a GLU COO- group to a calcium ion +PRESidue ECA2 ! Patch to add a single BOND from a GLU COO- group to a calcium ion ADD BOND 1OE1 2CA+2 @@ -3092,9 +3286,9 @@ END PRESidue SEF1 ! Patch for iron-sulphur cluster ADD BOND 1FE1 2SG - ADD ANGLE 1SF1 1FE1 2SG - ADD ANGLE 1SF2 1FE1 2SG - ADD ANGLE 1FE1 2SG 2CB + ADD ANGLe 1SF1 1FE1 2SG + ADD ANGLe 1SF2 1FE1 2SG + ADD ANGLe 1FE1 2SG 2CB END @@ -3103,39 +3297,39 @@ END PRESidue SEF2 ! Patch for iron-sulphur cluster ADD BOND 1FE2 2SG - ADD ANGLE 1SF1 1FE2 2SG - ADD ANGLE 1SF2 1FE2 2SG - ADD ANGLE 1FE2 2SG 2CB + ADD ANGLe 1SF1 1FE2 2SG + ADD ANGLe 1SF2 1FE2 2SG + ADD ANGLe 1FE2 2SG 2CB END !---------------------------------------------------------------------- -PRESidue CLYS ! patch for isoPEPTide bond link between the Cter and a Lys side-chain +PRESidue CLYS ! patch for isoPEPTide BOND link between the Cter and a Lys side-chain group - delete atom 1OXT end - modify atom 1O type=O charge=-0.48 end - modify atom 1C type=C charge= 0.48 end + delete ATOM 1OXT end + modify ATOM 1O TYPE=O CHARge=-0.48 end + modify ATOM 1C TYPE=C CHARge= 0.48 end group - delete atom 2HZ2 end - delete atom 2HZ3 end - modify atom 2NZ type=NH1 charge=-0.36 end - modify atom 2HZ1 type=H charge= 0.26 end - modify atom 2CE charge=-0.20 end - modify atom 2HE1 charge= 0.10 end - modify atom 2HE2 charge= 0.10 end + delete ATOM 2HZ2 end + delete ATOM 2HZ3 end + modify ATOM 2NZ TYPE=NH1 CHARge=-0.36 end + modify ATOM 2HZ1 TYPE=H CHARge= 0.26 end + modify ATOM 2CE CHARge=-0.20 end + modify ATOM 2HE1 CHARge= 0.10 end + modify ATOM 2HE2 CHARge= 0.10 end - add bond 1C 2NZ + add BOND 1C 2NZ - add angle 1CA 1C 2NZ - add angle 1O 1C 2NZ - add angle 1C 2NZ 2CE - add angle 1C 2NZ 2HZ1 + add ANGLe 1CA 1C 2NZ + add ANGLe 1O 1C 2NZ + add ANGLe 1C 2NZ 2CE + add ANGLe 1C 2NZ 2HZ1 - add improper 1C 1CA 2NZ 1O ! planar -C - add improper 2NZ 1C 2CE 2HZ1 ! planar +N - add improper 1CA 1C 2NZ 2CE ! angle across peptide plane + add IMPRoper 1C 1CA 2NZ 1O ! planar -C + add IMPRoper 2NZ 1C 2CE 2HZ1 ! planar +N + add IMPRoper 1CA 1C 2NZ 2CE ! ANGLe across peptide plane end @@ -3143,25 +3337,25 @@ end presidue ACCY ! patch for connecting an acetylated Nter to a CYS SG group - delete atom 1HA3 end - MODIfy ATOM 1CA TYPE=CH2E charge=0.235 end + delete ATOM 1HA3 end + MODIfy ATOM 1CA TYPE=CH2E CHARge=0.235 end group - delete atom 2HG end - modify atom 2CB charge= 0.235 end - MODIfy ATOM 2SG TYPE=SM charge=-0.470 end + delete ATOM 2HG end + modify ATOM 2CB CHARge= 0.235 end + MODIfy ATOM 2SG TYPE=SM CHARge=-0.470 end - add bond 1CA 2SG + add BOND 1CA 2SG - add angle 1C 1CA 2SG - add angle 1CA 2SG 2CB - add angle 1HA1 1CA 2SG - add angle 1HA2 1CA 2SG - add angle 1HA2 1CA 1HA1 + add ANGLe 1C 1CA 2SG + add ANGLe 1CA 2SG 2CB + add ANGLe 1HA1 1CA 2SG + add ANGLe 1HA2 1CA 2SG + add ANGLe 1HA2 1CA 1HA1 - improper 1HA1 1HA2 1CA 2SG + IMPRoper 1HA1 1HA2 1CA 2SG - add dihedral 1C 1CA 2SG 2CB - add dihedral 1CA 2SG 2CB 2CA + add DIHEdral 1C 1CA 2SG 2CB + add DIHEdral 1CA 2SG 2CB 2CA end diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/shape.link b/src/haddock/cns/toppar/shape.link similarity index 100% rename from src/haddock/modules/topology/topoaa/cns/toppar/shape.link rename to src/haddock/cns/toppar/shape.link diff --git a/src/haddock/modules/refinement/flexref/cns/toppar/shape.param b/src/haddock/cns/toppar/shape.param similarity index 100% rename from src/haddock/modules/refinement/flexref/cns/toppar/shape.param rename to src/haddock/cns/toppar/shape.param diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/shape.top b/src/haddock/cns/toppar/shape.top similarity index 100% rename from src/haddock/modules/topology/topoaa/cns/toppar/shape.top rename to src/haddock/cns/toppar/shape.top diff --git a/src/haddock/modules/refinement/emref/__init__.py b/src/haddock/modules/refinement/emref/__init__.py index 32a608cde..d9bf053ca 100644 --- a/src/haddock/modules/refinement/emref/__init__.py +++ b/src/haddock/modules/refinement/emref/__init__.py @@ -54,6 +54,8 @@ def generate_emref( output = f"{linesep}! Output structure{linesep}" output += (f"eval ($output_pdb_filename=" f" \"{output_pdb_filename}\"){linesep}") + output += (f"eval ($count=" + f" {identifier}){linesep}") inp = default_params + param + top + input_str + output \ + topology_protonation + ambig_str + recipe_str @@ -108,7 +110,7 @@ def run(self, **params): self.path, self.recipe_str, self.params, - ambig_f=self.params.get('ambig', None), + ambig=self.params.get('ambig', None), ) out_file = self.path / f"emref_{idx}.out" @@ -134,7 +136,7 @@ def run(self, **params): # Get the weights needed for the CNS module _weight_keys = \ - ('w_vdw_2', 'w_elec_2', 'w_desolv_2', 'w_air_2', 'w_bsa_2') + ('w_vdw', 'w_elec', 'w_desolv', 'w_air', 'w_bsa') weights = {e: self.params[e] for e in _weight_keys} expected = [] diff --git a/src/haddock/modules/refinement/emref/cns/calc_free-ene.cns b/src/haddock/modules/refinement/emref/cns/calc_free-ene.cns old mode 100755 new mode 100644 index b54521099..0466f939b --- a/src/haddock/modules/refinement/emref/cns/calc_free-ene.cns +++ b/src/haddock/modules/refinement/emref/cns/calc_free-ene.cns @@ -3,17 +3,17 @@ ! ! Script uses the store1 and store2 atom object, and COMP, REF and RMSD object ! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * ! * All rights reserved. * ! * This code is part of the HADDOCK software and governed by its * ! * license. Please see the LICENSE file that should have been included * ! * as part of this package. * ! *********************************************************************** ! -@RUN:scale_intra_only.cns +@MODULE:scale_intra_only.cns evaluate ($eintfree = 0.0) -@RUN:flex_segment_back.cns +@MODULE:flex_segment_back.cns fix sele=(((attr store5 = 0) or resn ANI or resn DAN or resn XAN or resn SHA) and not name H* and not (resn WAT or resn HOH or resn TIP*)) end minimize powell nstep=100 drop=10.0 nprint=25 end diff --git a/src/haddock/modules/refinement/emref/cns/centroids_create.cns b/src/haddock/modules/refinement/emref/cns/centroids_create.cns deleted file mode 100644 index 1976346e8..000000000 --- a/src/haddock/modules/refinement/emref/cns/centroids_create.cns +++ /dev/null @@ -1,56 +0,0 @@ -!module (ncomponents; Toppar;) - {Create and initialize Dummy residues for each segid - - Parameters - ---------- - ncomponents : int - Number of components/segids - - Toppar : data-structure - The Toppar data-structure - - Side-effects - ------------ - A DUM residue is appended to each segid and placed at the origin - } - - ! define topology of DUM residue - topology - mass DD 100.00 - residue DUM group - atom DUM type=DD charge=0.000 end - atom MAP type=DD charge=0.000 end - end - end - ! define non-bonded parameters - parameter - nonbonded DD 0.001 0.001 0.001 0.001 end - end - - ! place dummy atom of dummy residue in the center of each chain - evaluate($nchain1 = 0) - while ($nchain1 < &ncomponents) loop nloopdum - evaluate($nchain1 = $nchain1 + 1) - - ! create the dummy residue - segment - name="TMP1" - chain - sequence "DUM" end - end - end - - ! set the residue id of dummy to last residue + 1 - show max(decode(resid)) (segid &Toppar.prot_segid_$nchain1) - evaluate($maxresid = $result) - - ! change the segid of the dummy residue - do (segid = &Toppar.prot_segid_$nchain1) (segid TMP1) - - ! set residue id and coordinate of the dummy residue - do (x = 0) (segid &Toppar.prot_segid_$nchain1 and resn DUM) - do (y = 0) (segid &Toppar.prot_segid_$nchain1 and resn DUM) - do (z = 0) (segid &Toppar.prot_segid_$nchain1 and resn DUM) - do (resid = encode($maxresid + 1)) (segid &Toppar.prot_segid_$nchain1 and resn DUM) - - end loop nloopdum diff --git a/src/haddock/modules/refinement/emref/cns/centroids_initialize.cns b/src/haddock/modules/refinement/emref/cns/centroids_initialize.cns deleted file mode 100644 index eb4d579b6..000000000 --- a/src/haddock/modules/refinement/emref/cns/centroids_initialize.cns +++ /dev/null @@ -1,17 +0,0 @@ -{Places DUM-residue on the center of each segid} - -eval($nchain1 = 0) -while ($nchain1 < $data.ncomponents) loop nloop1 - eval($nchain1 = $nchain1 + 1) - - show ave(x) (segid $Toppar.prot_segid_$nchain1 and (not name H*) and (not resn DUM)) - eval($center.x = $RESULT) - show ave(y) (segid $Toppar.prot_segid_$nchain1 and (not name H*) and (not resn DUM)) - eval($center.y = $RESULT) - show ave(z) (segid $Toppar.prot_segid_$nchain1 and (not name H*) and (not resn DUM)) - eval($center.z = $RESULT) - - do (x = $center.x) (segid $Toppar.prot_segid_$nchain1 and resn DUM) - do (y = $center.y) (segid $Toppar.prot_segid_$nchain1 and resn DUM) - do (z = $center.z) (segid $Toppar.prot_segid_$nchain1 and resn DUM) -end loop nloop1 diff --git a/src/haddock/modules/refinement/emref/cns/cg-to-aa.cns b/src/haddock/modules/refinement/emref/cns/cg-to-aa.cns deleted file mode 100644 index d7079b7db..000000000 --- a/src/haddock/modules/refinement/emref/cns/cg-to-aa.cns +++ /dev/null @@ -1,137 +0,0 @@ -evaluate ($kinter = 1) - -! Change segid of CG structure -! -evaluate ($nchain=0) -while ($nchain < $data.ncomponents) loop nloop1 - evaluate ($nchain = $nchain + 1) - if ($toppar.cg_$nchain eq true) then - evaluate($coor_infile_$nchain= "RUN:begin-aa/" + $Toppar.prot_root_$nchain + ".pdb") - coor @@ $coor_infile_$nchain - end if -end loop nloop1 - -! Read morphing restraints -! -noe - nres 1000000 -! class cgaa @@RUN:data/distances/cg-to-aa.tbl - class cgaa @@$cg_to_aa - averaging cgaa center - scale cgaa 50.0 - sqconstant cgaa 1.0 - sqexponent cgaa 2 - soexponent cgaa 1 - rswitch cgaa 1.0 - sqoffset cgaa 0.0 - asymptote cgaa 2.0 - msoexponent cgaa 1 - masymptote cgaa -0.1 - mrswitch cgaa 1.0 -end - -! Fix the CG model and existing AA models -! -fix sele=(segid *CG) end -evaluate ($nchain=0) -while ($nchain < $data.ncomponents) loop nloop1 - evaluate ($nchain = $nchain + 1) - if ($toppar.cg_$nchain eq false) then - fix sele=(segid $Toppar.prot_segid_$nchain) end - end if -end loop nloop1 - - -evaluate ($kinter = 0.001) -@RUN:scale_inter.cns - -flag excl * incl noe end - -energy end - -! Rigid body EM to position AA model onto CG model -! -minimize rigid - eval ($nchain = 0) - while ($nchain < $data.ncomponents) loop nloop1 - eval($nchain = $nchain + 1) - if ($toppar.cg_$nchain eq true) then - group (segid $Toppar.prot_segid_$nchain) - translation=true - end if - end loop nloop1 - nstep 200 - nprint 10 -end - -! Starting the morphing for conformational changes -! Powell EM, including covalent terms -! - -flag excl * incl bond angl impr dihe vdw elec noe end -minimize powell nstep=500 drop=40.0 nprint=25 end -evaluate ($kinter = 0.01) -@RUN:scale_inter.cns -minimize powell nstep=500 drop=40.0 nprint=25 end - -energy end - -if ($failure eq false) then -! Short MD optimization -! -{- Friction coefficient, in 1/ps. -} - do (fbeta=100) (not segid *CG) - - evaluate ($bath=300.0) - evaluate ($nstep=500) - evaluate ($timestep=0.0005) - - do (vx=maxwell($bath)) (store1) - do (vy=maxwell($bath)) (store1) - do (vz=maxwell($bath)) (store1) - - dynamics cartesian - nstep=$nstep - timestep=$timestep - tcoupling=true temperature=$bath - nprint=50 - cmremove=true - end - - minimize powell nstep=500 drop=40.0 nprint=25 end -end if - -! Now turn on intermolecular interactions -! -evaluate ($kinter = 0.1) -@RUN:scale_inter.cns -minimize powell nstep=500 drop=10.0 nprint=25 end -evaluate ($kinter = 1.0) -@RUN:scale_inter.cns -minimize powell nstep=500 drop=10.0 nprint=25 end - -if ($failure eq false) then -! Short MD optimization -! - do (vx=maxwell($bath)) (store1) - do (vy=maxwell($bath)) (store1) - do (vz=maxwell($bath)) (store1) - - dynamics cartesian - nstep=$nstep - timestep=$timestep - tcoupling=true temperature=$bath - nprint=50 - cmremove=true - end -end if - -minimize powell nstep=500 drop=40.0 nprint=25 end -minimize powell nstep=500 drop=10.0 nprint=25 end - -energy end - -parameter nbonds eps=1.0 end end - -delete sele=(segid *CG) end - diff --git a/src/haddock/modules/refinement/emref/cns/charge-beads-interactions.cns b/src/haddock/modules/refinement/emref/cns/charge-beads-interactions.cns deleted file mode 100644 index 88edac556..000000000 --- a/src/haddock/modules/refinement/emref/cns/charge-beads-interactions.cns +++ /dev/null @@ -1,33 +0,0 @@ -for $id1 in id ( (resn SER or resn THR or resn ASN or resn GLN) and name BB ) loop c1beads - - show (segid) (id $id1) - evaluate ($cgsegid=$result) - show (resid) (id $id1) - evaluate ($cgresid=$result) - - igroup - ! turn off all vdw interactions between charged beads and all beads - interaction (segid $cgsegid and resid $cgresid and name SCD1) (all) weight vdw 0.0 end - interaction (segid $cgsegid and resid $cgresid and name SCD2) (all) weight vdw 0.0 end - - ! turn off all vdw and elec interactions between the charged beads within one residue - interaction (segid $cgsegid and resid $cgresid and name SCD1) - (segid $cgsegid and resid $cgresid and name SCD2) weight * 1.0 vdw 0.0 elec 0.0 end - end - -end loop c1beads - -for $id1 in id ( (resn LYS or resn ARG or resn ASP or resn GLU) and name BB ) loop c2beads - - show (segid) (id $id1) - evaluate ($cgsegid=$result) - show (resid) (id $id1) - evaluate ($cgresid=$result) - - igroup - ! turn off all vdw interactions between charged beads and all beads - interaction (segid $cgsegid and resid $cgresid and name SCD1) (all) weight vdw 0.0 end - end - -end loop c2beads - diff --git a/src/haddock/modules/refinement/emref/cns/contactairs.cns b/src/haddock/modules/refinement/emref/cns/contactairs.cns index c90efd3c5..903aad876 100644 --- a/src/haddock/modules/refinement/emref/cns/contactairs.cns +++ b/src/haddock/modules/refinement/emref/cns/contactairs.cns @@ -2,26 +2,27 @@ ! Define ambiguous distance restraints between contacting surfaces ! ! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * ! * All rights reserved. * ! * This code is part of the HADDOCK software and governed by its * ! * license. Please see the LICENSE file that should have been included * ! * as part of this package. * ! *********************************************************************** ! - for $id in id (tag and segid $Toppar.prot_segid_1 and (segid $Toppar.prot_segid_2) around 5.0) loop defnoe1 +for $id in id (tag and segid $Toppar.prot_segid_1 and (segid $Toppar.prot_segid_2) around 5.0) loop defnoe1 show (resid) (id $id) evaluate ($inres = $result) noe - assign (resid $inres and segid $Toppar.prot_segid_1) - (byres (segid $Toppar.prot_segid_2 and (segid $Toppar.prot_segid_1) around 5.0)) 2.0 2.0 0.0 + assign (resid $inres and segid $Toppar.prot_segid_1) + (byres (segid $Toppar.prot_segid_2 and (segid $Toppar.prot_segid_1) around 5.0)) 2.0 2.0 0.0 end - end loop defnoe1 - for $id in id (tag and segid $Toppar.prot_segid_2 and (segid $Toppar.prot_segid_1) around 5.0) loop defnoe2 +end loop defnoe1 + +for $id in id (tag and segid $Toppar.prot_segid_2 and (segid $Toppar.prot_segid_1) around 5.0) loop defnoe2 show (resid) (id $id) evaluate ($inres = $result) noe - assign (resid $inres and segid $Toppar.prot_segid_2) - (byres (segid $Toppar.prot_segid_1 and (segid $Toppar.prot_segid_2) around 5.0)) 2.0 2.0 0.0 + assign (resid $inres and segid $Toppar.prot_segid_2) + (byres (segid $Toppar.prot_segid_1 and (segid $Toppar.prot_segid_2) around 5.0)) 2.0 2.0 0.0 end - end loop defnoe2 +end loop defnoe2 diff --git a/src/haddock/modules/refinement/emref/cns/def_solv_param.cns b/src/haddock/modules/refinement/emref/cns/def_solv_param.cns old mode 100755 new mode 100644 index cf0f19b8f..5a9e07a04 --- a/src/haddock/modules/refinement/emref/cns/def_solv_param.cns +++ b/src/haddock/modules/refinement/emref/cns/def_solv_param.cns @@ -1,9 +1,20 @@ +! def_solv_param.cns +! Define atomic solvation parameters +! Original valus taken from Fernandez-Recio et al. JMB 335:843 (2004) ! -! Define atomic solvation parameters taken from Fernandez-Recia et al. JMB 335:843 (2004) +! *********************************************************************** +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * +! * All rights reserved. * +! * This code is part of the HADDOCK software and governed by its * +! * license. Please see the LICENSE file that should have been included * +! * as part of this package. * +! *********************************************************************** ! evaluate ($arofac = 6.26) evaluate ($alifac = 1.27) evaluate ($polfac = 2.30) + + do (store1 = 0.0000) (all) do (store1 = 0.0151 * $alifac) (name C*) do (store1 = 0.0176 * $arofac) ((name CG* or name CD* or name CE* or name CH* or name CZ*) and (resn PHE or resn TYR or resn HIS or resn TRP)) @@ -15,3 +26,80 @@ do (store1 = -0.0185 * $polfac) (name OG* or name OH) do (store1 = -0.0299 * $polfac) ((name OD* and resn ASP) or (name OE* and resn GLU)) do (store1 = 0.0112 * $polfac) (name S*) do (store1 = 0.0022 * $polfac) ((name S* and attr charge = -0.3) or (name SD and resn MET)) +do (store1 = 0.0000) (name SHA) + +! +! CG parameters matched from the original terms +! +! Edesolv_aa +! ASP_cg = _________________________ +! ASA_cg +! +! ASA_cg and Edesol_aa calculated on a GGXGG peptide +! accuracy=0.0025, rh2o=1.4, delete H, sele=(resn X) +! +! e.g. BB bead alanine +! +! BB = CA + C + N + O +! ASA_cg = 176.4940 +! Edesolv_aa = -1.8889 +! +! ASP_cg = -0.0107 +! +! Charleen Don (2012), JR (2014), Jorge Roel (2017) +! +! + +do (store1 = 0.0000) (name BB or name SC*) +! Backbone beads +do (store1 = -0.0107) (name BB and resn ALA) +do (store1 = -0.0089) (name BB and resn GLY) +do (store1 = -0.0153) (name BB and resn ILE) +do (store1 = -0.0158) (name BB and resn VAL) +do (store1 = -0.0046) (name BB and resn PRO) +do (store1 = -0.0137) (name BB and resn ASN) +do (store1 = -0.0147) (name BB and resn GLN) +do (store1 = -0.0165) (name BB and resn THR) +do (store1 = -0.0154) (name BB and resn SER) +do (store1 = -0.0130) (name BB and resn MET) +do (store1 = -0.0167) (name BB and resn CYS) +do (store1 = -0.0126) (name BB and resn PHE) +do (store1 = -0.0134) (name BB and resn TYR) +do (store1 = -0.0134) (name BB and resn TRP) +do (store1 = -0.0169) (name BB and resn ASP) +do (store1 = -0.0150) (name BB and resn GLU) +do (store1 = -0.0155) (name BB and resn HIS) +do (store1 = -0.0163) (name BB and resn LYS) +do (store1 = -0.0162) (name BB and resn ARG) + +! Side-chain beads +!do (store1 = 0.0000) (name SC* and resn ALA) +!do (store1 = 0.0000) (name SC* and resn GLY) +do (store1 = 0.0255) (name SC* and resn ILE) +do (store1 = 0.0222) (name SC* and resn VAL) +do (store1 = 0.0230) (name SC* and resn PRO) +do (store1 = -0.0192) (name SC* and resn ASN) +do (store1 = -0.0135) (name SC* and resn GLN) +do (store1 = -0.0009) (name SC* and resn THR) +do (store1 = -0.0056) (name SC* and resn SER) +do (store1 = 0.0202) (name SC* and resn MET) +do (store1 = 0.0201) (name SC* and resn CYS) +do (store1 = 0.1005) (name SC* and resn PHE) +do (store1 = 0.0669) (name SC* and resn TYR) +do (store1 = 0.0872) (name SC* and resn TRP) +do (store1 = -0.0360) (name SC* and resn ASP) +do (store1 = -0.0301) (name SC* and resn GLU) +do (store1 = 0.0501) (name SC* and resn HIS) +do (store1 = -0.0210) (name SC* and resn LYS) +do (store1 = -0.0229) (name SC* and resn ARG) + +! Fake beads +do (store1 = 0.0) (name SCD* and resn ASN) +do (store1 = 0.0) (name SCD* and resn GLN) +do (store1 = 0.0) (name SCD* and resn SER) +do (store1 = 0.0) (name SCD* and resn THR) +do (store1 = 0.0) (name SCD* and resn ARG) +do (store1 = 0.0) (name SCD* and resn LYS) +do (store1 = 0.0) (name SCD* and resn GLU) +do (store1 = 0.0) (name SCD* and resn ASP) + diff --git a/src/haddock/modules/refinement/emref/cns/em_calc_lcc.cns b/src/haddock/modules/refinement/emref/cns/em_calc_lcc.cns deleted file mode 100644 index 150505810..000000000 --- a/src/haddock/modules/refinement/emref/cns/em_calc_lcc.cns +++ /dev/null @@ -1,123 +0,0 @@ -!module (Toppar; -! Data; -! Saprotocol; -! lcc; -! ) - {*The module calculates the local cross-correlation coefficient (lcc) between - the targetmap and the atomic model. - - Parameters - ---------- - Toppar - Toppar object - - Data - Data object - - Saprotocol - Saprotocol object - - lcc : float (output) - The local cross correlation value in the interval [-1, 1] - - Examples - -------- - >>> ! lcc calculation requires that the cryoEM data is read - !>>> @RUN:em_read_data.cns(Data=$Data;) - !>>> @RUN:em_calc_lcc.cns(Toppar=$Toppar; Data=$Data; Saprotocol=$Saprotocol; - >>> lcc=$lcc;) - >>> display Local cross correlation-coefficient: $lcc - - Notes - ----- - This module uses the "b" atomobject. - *} - - ! get the time - evaluate($time0 = $CPU) - - ! check whether the arrays that are required for the lcc calculation exist - xray - query name=modelmap domain=real end - if ($OBJECT_EXIST = false) then - declare name=modelmap domain=real end - do (modelmap = 0) (all) - end if - - query name=map_tmp domain=real end - if ($OBJECT_EXIST = false) then - declare name=map_tmp domain=real end - do (map_tmp = 0) (all) - end if - - query name=modelmask domain=real end - if ($OBJECT_EXIST = false) then - declare name=modelmask domain=real end - do (modelmask = 0) (all) - end if - end - - do (b = 0) (all) - evaluate($nchain1 = 0) - while ($nchain1 < $Data.ncomponents) loop nloop1 - evaluate($nchain1 = $nchain1 + 1) - - !if ($Saprotocol.init_placement.prot_segid_$nchain1.fixed = False) then - do (b = 1) (segid &Toppar.prot_segid_$nchain1 and not resn DUM) - !end if - end loop nloop1 - - ! Create the modelmap up to a certain resolution. We need to do - ! this via reciprocal space, by first creating the structure factors - ! and afters performing an inverse FFT to get the density. - xray - predict - mode=reciprocal - to=fcalc - atomselectiom=(attr b > 0) - selection=(all) - end - - do (modelmap=real(ft(fcalc))) (all) - end - - ! create mask around the model - xray - mask - to=modelmask - selection=(attr b > 0) - averaging_mode=False - mode=sigma - proberadius=3 - end - - ! normalize modelmap and map within the modelmask - show average(modelmap) (modelmask=0) - evaluate($ave_modelmap = $RESULT) - do (modelmap = modelmap - $ave_modelmap) (modelmask=0) - - show sum(modelmap*modelmap) (modelmask=0) - evaluate($std_modelmap = sqrt($RESULT)) - do (modelmap = modelmap / $std_modelmap) (modelmask=0) - - ! normalize map within range of modelmask - show average(map) (modelmask=0) - evaluate($ave_map = $RESULT) - do (map_tmp = map - $ave_map) (modelmask=0) - - show sum(map_tmp*map_tmp) (modelmask=0) - evaluate($std_map = sqrt($RESULT)) - ! check if the std of the targetmap is larger than zero, else lcc is undefined. - if ($std_map > 0) then - do (map_tmp = map_tmp / $std_map) (modelmask=0) - ! now calculate the local cross correlation coefficient - show sum(modelmap * map_tmp) (modelmask=0) - evaluate(&lcc = $RESULT) - else - evaluate(&lcc = 0) - end if - end - - evaluate($time0 = $CPU - $time0) - display Local cross correlation coefficient: &lcc - display Time used for local cross correlation calculation: $time0 s diff --git a/src/haddock/modules/refinement/emref/cns/em_read_data.cns b/src/haddock/modules/refinement/emref/cns/em_read_data.cns deleted file mode 100644 index d68f450ab..000000000 --- a/src/haddock/modules/refinement/emref/cns/em_read_data.cns +++ /dev/null @@ -1,100 +0,0 @@ -!module (Data;) - {* - Module reads in the cryoEM data, supposed to be the CryoEM map. Since CNS - is mainly build for X-ray Crystallography and thus reciprocal space, - working in real space is a bit cumbersome. Therefor we first determine the - map size and such befor reading it in. The unit cell is determined first - and the resolution cutoff. After that the FFT parameters can be determined - and space is generated for the reflections. - - It follows with reading in the form factors for all the atoms. The arrays - FOBS, FCALC, FPART and MAP are allocated. The CryoEM map is read and the - target function is set, which is here the so called vector potential. The - vector potential is the reciprocal space variant of the cross correlation - between two maps. - - Parameters - ---------- - Data : Data object - The Data object holds all the parameter for the CryoEM functionality - - Notes - ----- - After the call of this module one is able to use the XREF energy flag at will. - - Examples - -------- - >>> ! Use the XREF energy term - !>>> @RUN:em_read_data.cns(Data=&Data;) - >>> flags include XREF end - *} - - xray - ! Set unit cell parameters. The angles are implicitely assumed to be 90' - symmetry=(x, y, z) - a=$Data.em.xlength - b=$Data.em.ylength - c=$Data.em.zlength - - ! set target resolution - mapresolution $Data.em.resolution - - ! set up FFT - method=FFT - evaluate($voxelspacing = $Data.em.xlength / $Data.em.nx) - evaluate($gridsize = $voxelspacing/$Data.em.resolution) - fft - automemory=true - gridsize=$gridsize - bscale=100 - elimit=9 - prime=5 - end - - ! allocate space for the reflections. - generate 100000 $Data.em.resolution - end - - xray - ! read in atomic form factors - @@$scatter_lib - - ! reciprocal space complex arrays - declare name=fobs domain=reciprocal type=complex end - declare name=fcalc domain=reciprocal type=complex end - declare name=fpart domain=reciprocal type=complex end - - ! real space arrays - declare name=map domain=real end - - ! only calculate structure factors for protein and DNA - associate fcalc (not (name H* or resn HOH or resn TIP3 or resn DAN or resn XAN or resn DUM)) - - ! read in map - read map - to=map - input=RUN:data/cryo-em/cryo-em.xplor - formatted=True - end - - ! set initial values - do (fobs = ft(map)) (all) - do (fcalc = 0) (all) - do (fpart = 0) (all) - - ! set which Fourier coefficients are used for XREF term and which - ! are used for cross-validation - tselection=(all) - cvselection=(not all) - - ! set target function and target derivative function for XREF energy - target =( vector(combine(amplitude(fobs),phase(fobs)), (fcalc), 1)) - dtarget=(dvector(combine(amplitude(fobs),phase(fobs)), (fcalc), 1)) - - ! set weight of target function - wa=$Data.em.kscale - - ! set tolerance level for recomputing structure factors. This - ! should maybe be higher during the refinement stage. - tolerance=0.0 - end diff --git a/src/haddock/modules/refinement/emref/cns/emref.cns b/src/haddock/modules/refinement/emref/cns/emref.cns new file mode 100644 index 000000000..c443f73e3 --- /dev/null +++ b/src/haddock/modules/refinement/emref/cns/emref.cns @@ -0,0 +1,676 @@ +! emref.cns +! Performs an energy minimization +! +! *********************************************************************** +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * +! * This code is part of the HADDOCK software and governed by its * +! * license. Please see the LICENSE file that should have been included * +! * as part of this package. * +! *********************************************************************** +! + +if ( $log_level = verbose ) then + set message=normal echo=on end +else + set message=off echo=off end +end if + +!==================================================================! +! Initialisation of variables +!==================================================================! + +evaluate ($saprotocol.iniseed=$iniseed) +evaluate ($saprotocol.timestep=$timestep) +evaluate ($saprotocol.fbeta=100) +evaluate ($saprotocol.mass=100) + +evaluate ($ini_count =1) +evaluate ($w_vdw =$w_vdw ) +evaluate ($w_elec =$w_elec ) +evaluate ($w_dist =$w_dist ) +evaluate ($w_rg =$w_rg ) +evaluate ($w_sani =$w_sani ) +evaluate ($w_xrdc =$w_xrdc ) +evaluate ($w_xpcs =$w_xpcs ) +evaluate ($w_dani =$w_dani ) +evaluate ($w_vean =$w_vean ) +evaluate ($w_cdih =$w_cdih ) +evaluate ($w_sym =$w_sym ) +evaluate ($w_zres =$w_zres ) +evaluate ($w_bsa =$w_bsa ) +evaluate ($w_deint =$w_deint ) +evaluate ($w_desolv =$w_desolv ) + + +evaluate ($data.ncomponents=$ncomponents) + +evaluate ($nmol=1) +while ($nmol <= $data.ncomponents) loop mol + evaluate ($toppar.fix_origin_$nmol = $fix_origin_$nmol) + evaluate ($toppar.shape_$nmol = $shape_$nmol) + evaluate ($toppar.prot_segid_$nmol = $prot_segid_$nmol) + evaluate ($nmol = $nmol + 1) +end loop mol + +evaluate ($nmol=1) +while ($nmol <= $data.ncomponents) loop mol + + !semi flexible segments + evaluate ($toppar.nseg_$nmol = $nseg_$nmol) + evaluate ($nseg = 1) + while ($nseg <=$toppar.nseg_$nmol) loop seg + evaluate ($toppar.start_seg_$nmol_$nseg = $start_seg_$nmol_$nseg) + evaluate ($toppar.end_seg_$nmol_$nseg = $end_seg_$nmol_$nseg) + evaluate ($nseg = $nseg + 1) + end loop seg + + !fully flexible segments + evaluate ($toppar.nfle_$nmol = $nfle_$nmol) + evaluate ($nfle = 1) + while ($nfle <=$toppar.nfle_$nmol) loop fle + evaluate ($toppar.start_fle_$nmol_$nfle = $start_fle_$nmol_$nfle) + evaluate ($toppar.end_fle_$nmol_$nfle = $end_fle_$nmol_$nfle) + evaluate ($nfle = $nfle + 1) + end loop fle + evaluate ($nmol = $nmol + 1) +end loop mol + + +! non-bonded parameter set to use +evaluate ($toppar.par_nonbonded = $par_nonbonded) + + +! NCS restraints +evaluate ($data.kncs = $kncs) +evaluate ($Data.flags.ncs = $ncs_on) +evaluate ($data.numncs = $numncs) +evaluate ($ncc=1) +while ($ncc <= $numncs) loop ncs + evaluate ($toppar.ncs_sta1_$ncc = $ncs_sta1_$ncc) + evaluate ($toppar.ncs_end1_$ncc = $ncs_end1_$ncc) + evaluate ($toppar.ncs_seg1_$ncc = $ncs_seg1_$ncc) + evaluate ($toppar.ncs_sta2_$ncc = $ncs_sta2_$ncc) + evaluate ($toppar.ncs_end2_$ncc = $ncs_end2_$ncc) + evaluate ($toppar.ncs_seg2_$ncc = $ncs_seg2_$ncc) + evaluate ($ncc = $ncc + 1) +end loop ncs + +! Symmetry restraints +evaluate ($data.ksym = $ksym) +evaluate ($Data.flags.sym = $sym_on) +evaluate ($data.numc2sym = $numc2sym) +evaluate ($nsym=1) +while ($nsym <= $numc2sym) loop sym + evaluate ($toppar.c2sym_sta1_$nsym = $c2sym_sta1_$nsym) + evaluate ($toppar.c2sym_end1_$nsym = $c2sym_end1_$nsym) + evaluate ($toppar.c2sym_seg1_$nsym = $c2sym_seg1_$nsym) + evaluate ($toppar.c2sym_sta2_$nsym = $c2sym_sta2_$nsym) + evaluate ($toppar.c2sym_end2_$nsym = $c2sym_end2_$nsym) + evaluate ($toppar.c2sym_seg2_$nsym = $c2sym_seg2_$nsym) + evaluate ($nsym = $nsym + 1) +end loop sym + +evaluate ($data.numc3sym = $numc3sym) +evaluate ($nsym=1) +while ($nsym <=$numc3sym) loop sym + evaluate ($toppar.c3sym_sta1_$nsym = $c3sym_sta1_$nsym) + evaluate ($toppar.c3sym_end1_$nsym = $c3sym_end1_$nsym) + evaluate ($toppar.c3sym_seg1_$nsym = $c3sym_seg1_$nsym) + evaluate ($toppar.c3sym_sta2_$nsym = $c3sym_sta2_$nsym) + evaluate ($toppar.c3sym_end2_$nsym = $c3sym_end2_$nsym) + evaluate ($toppar.c3sym_seg2_$nsym = $c3sym_seg2_$nsym) + evaluate ($toppar.c3sym_sta3_$nsym = $c3sym_sta3_$nsym) + evaluate ($toppar.c3sym_end3_$nsym = $c3sym_end3_$nsym) + evaluate ($toppar.c3sym_seg3_$nsym = $c3sym_seg3_$nsym) + evaluate ($nsym = $nsym + 1) +end loop sym + +evaluate ($data.nums3sym=$nums3sym) +evaluate ($nsym=1) +while ($nsym <=$nums3sym) loop sym + evaluate ($toppar.s3sym_sta1_$nsym = $s3sym_sta1_$nsym) + evaluate ($toppar.s3sym_end1_$nsym = $s3sym_end1_$nsym) + evaluate ($toppar.s3sym_seg1_$nsym = $s3sym_seg1_$nsym) + evaluate ($toppar.s3sym_sta2_$nsym = $s3sym_sta2_$nsym) + evaluate ($toppar.s3sym_end2_$nsym = $s3sym_end2_$nsym) + evaluate ($toppar.s3sym_seg2_$nsym = $s3sym_seg2_$nsym) + evaluate ($toppar.s3sym_sta3_$nsym = $s3sym_sta3_$nsym) + evaluate ($toppar.s3sym_end3_$nsym = $s3sym_end3_$nsym) + evaluate ($toppar.s3sym_seg3_$nsym = $s3sym_seg3_$nsym) + evaluate ($nsym = $nsym + 1) +end loop sym + +evaluate ($data.numc4sym=$numc4sym) +evaluate ($nsym=1) +while ($nsym <=$numc4sym) loop sym + evaluate ($toppar.c4sym_sta1_$nsym = $c4sym_sta1_$nsym) + evaluate ($toppar.c4sym_end1_$nsym = $c4sym_end1_$nsym) + evaluate ($toppar.c4sym_seg1_$nsym = $c4sym_seg1_$nsym) + evaluate ($toppar.c4sym_sta2_$nsym = $c4sym_sta2_$nsym) + evaluate ($toppar.c4sym_end2_$nsym = $c4sym_end2_$nsym) + evaluate ($toppar.c4sym_seg2_$nsym = $c4sym_seg2_$nsym) + evaluate ($toppar.c4sym_sta3_$nsym = $c4sym_sta3_$nsym) + evaluate ($toppar.c4sym_end3_$nsym = $c4sym_end3_$nsym) + evaluate ($toppar.c4sym_seg3_$nsym = $c4sym_seg3_$nsym) + evaluate ($toppar.c4sym_sta4_$nsym = $c4sym_sta4_$nsym) + evaluate ($toppar.c4sym_end4_$nsym = $c4sym_end4_$nsym) + evaluate ($toppar.c4sym_seg4_$nsym = $c4sym_seg4_$nsym) + evaluate ($nsym = $nsym + 1) +end loop sym + +evaluate ($data.numc5sym=$numc5sym) +evaluate ($nsym=1) +while ($nsym <=$numc5sym) loop sym + evaluate ($toppar.c5sym_sta1_$nsym = $c5sym_sta1_$nsym) + evaluate ($toppar.c5sym_end1_$nsym = $c5sym_end1_$nsym) + evaluate ($toppar.c5sym_seg1_$nsym = $c5sym_seg1_$nsym) + evaluate ($toppar.c5sym_sta2_$nsym = $c5sym_sta2_$nsym) + evaluate ($toppar.c5sym_end2_$nsym = $c5sym_end2_$nsym) + evaluate ($toppar.c5sym_seg2_$nsym = $c5sym_seg2_$nsym) + evaluate ($toppar.c5sym_sta3_$nsym = $c5sym_sta3_$nsym) + evaluate ($toppar.c5sym_end3_$nsym = $c5sym_end3_$nsym) + evaluate ($toppar.c5sym_seg3_$nsym = $c5sym_seg3_$nsym) + evaluate ($toppar.c5sym_sta4_$nsym = $c5sym_sta4_$nsym) + evaluate ($toppar.c5sym_end4_$nsym = $c5sym_end4_$nsym) + evaluate ($toppar.c5sym_seg4_$nsym = $c5sym_seg4_$nsym) + evaluate ($toppar.c5sym_sta5_$nsym = $c5sym_sta5_$nsym) + evaluate ($toppar.c5sym_end5_$nsym = $c5sym_end5_$nsym) + evaluate ($toppar.c5sym_seg5_$nsym = $c5sym_seg5_$nsym) + evaluate ($nsym = $nsym + 1) +end loop sym + +evaluate ($data.numc6sym=$numc6sym) +evaluate ($nsym=1) +while ($nsym <=$numc6sym) loop sym + evaluate ($toppar.c6sym_sta1_$nsym = $c6sym_sta1_$nsym) + evaluate ($toppar.c6sym_end1_$nsym = $c6sym_end1_$nsym) + evaluate ($toppar.c6sym_seg1_$nsym = $c6sym_seg1_$nsym) + evaluate ($toppar.c6sym_sta2_$nsym = $c6sym_sta2_$nsym) + evaluate ($toppar.c6sym_end2_$nsym = $c6sym_end2_$nsym) + evaluate ($toppar.c6sym_seg2_$nsym = $c6sym_seg2_$nsym) + evaluate ($toppar.c6sym_sta3_$nsym = $c6sym_sta3_$nsym) + evaluate ($toppar.c6sym_end3_$nsym = $c6sym_end3_$nsym) + evaluate ($toppar.c6sym_seg3_$nsym = $c6sym_seg3_$nsym) + evaluate ($toppar.c6sym_sta4_$nsym = $c6sym_sta4_$nsym) + evaluate ($toppar.c6sym_end4_$nsym = $c6sym_end4_$nsym) + evaluate ($toppar.c6sym_seg4_$nsym = $c6sym_seg4_$nsym) + evaluate ($toppar.c6sym_sta5_$nsym = $c6sym_sta5_$nsym) + evaluate ($toppar.c6sym_end5_$nsym = $c6sym_end5_$nsym) + evaluate ($toppar.c6sym_seg5_$nsym = $c6sym_seg5_$nsym) + evaluate ($toppar.c6sym_sta6_$nsym = $c6sym_sta6_$nsym) + evaluate ($toppar.c6sym_end6_$nsym = $c6sym_end6_$nsym) + evaluate ($toppar.c6sym_seg6_$nsym = $c6sym_seg6_$nsym) + evaluate ($nsym = $nsym + 1) +end loop sym + + +!Dihedrals, DNA and distance restraints +evaluate ($Data.dnarest =$dnarest_on) +evaluate ($Data.flags.cdih =$dihedrals_on) +evaluate ($Data.cdih.on =$dihedrals_on) +evaluate ($Data.ssdihed =$ssdihed) +evaluate ($Data.error_dih =$error_dih) +evaluate ($data.dihedrals.on=$dihedrals_on) +evaluate ($data.dihedrals_scale=$dihedrals_scale) +evaluate ($data.hbonds_on=$hbonds_on) + + +! planarity restraints +evaluate ($Data.flags.plan = false) + +! distance restraints +evaluate ($Data.flags.noe = true) +evaluate ($data.noecv=$noecv) +evaluate ($data.ncvpart=$ncvpart) + +evaluate ($data.amb_scale=$amb_scale) +evaluate ($data.unamb_scale=$unamb_scale) +evaluate ($data.hbond_scale=$hbond_scale) + +evaluate ($data.ranair=$ranair) +if ($data.ranair eq true) then + evaluate ($data.noecv = false) +end if +evaluate ($data.cmrest=$cmrest) +evaluate ($data.cmtight=$cmtight) +evaluate ($data.kcont=$kcont) +evaluate ($data.surfrest=$surfrest) +evaluate ($data.ksurf=$ksurf) + +!Electrostatics: +evaluate ($Data.flags.dihed =$dihedflag) +evaluate ($Data.flags.elec =$elecflag) +evaluate ($Data.epsilon =$epsilon) +evaluate ($Data.dielec =$dielec) + +!Interaction matrix: +evaluate ($nmol1=1) +while ($nmol1 <=$data.ncomponents) loop mol1 + evaluate ($nmol2=$nmol1 + 1) + evaluate ($toppar.int_$nmol1_$nmol1 =$int_$nmol1_$nmol1) + while ($nmol2 <=$data.ncomponents) loop mol2 + evaluate ($toppar.int_$nmol1_$nmol2 =$int_$nmol1_$nmol2) + evaluate ($toppar.int_$nmol2_$nmol1 =$int_$nmol1_$nmol2) + evaluate ($nmol2=$nmol2 + 1) + end loop mol2 + evaluate ($nmol1 = $nmol1 + 1) +end loop mol1 + + +! Restraints +evaluate ($npart = $ncvpart) + + +! Unsupported restraints +evaluate ($Data.flags.cdih = false) +evaluate ($Data.flags.em = false) +evaluate ($Data.flags.rg = false) +evaluate ($Data.flags.zres = false) +evaluate ($Data.flags.sani = false) +evaluate ($Data.flags.xrdc = false) +evaluate ($Data.flags.xpcs = false) +evaluate ($Data.flags.dani = false) +evaluate ($Data.flags.vean = false) + +! Other parameters +evaluate ($refine.keepwater = false) + +!==================================================================! + +{* Read paramters and set various force field related variables *} + +@MODULE:read_param.cns + +parameter + bond (resn WAT ) (resn WAT ) 1000 TOKEN + angle (resn WAT ) (resn WAT ) (resn WAT ) 500 TOKEN + bond (resn HOH ) (resn HOH ) 1000 TOKEN + angle (resn HOH ) (resn HOH ) (resn HOH ) 500 TOKEN + bond (resn TIP*) (resn TIP*) 1000 TOKEN + angle (resn TIP*) (resn TIP*) (resn TIP*) 500 TOKEN +end + +igroup + interaction (not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) + (not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) weight * 1 end + interaction (resn ANI or resn DAN or resn XAN or resn DUM or resn DUM) + (resn ANI or resn DAN or resn XAN or resn DUM or resn DUM) weight * 1 vdw 0.0 elec 0.0 end + interaction (resn SHA) (not resn SHA) weight * 0 end +end + +flag include bond angle impr vdw end + +if ($Data.flags.dihed eq true) then + flag include dihed end +end if + +if ($Data.flags.elec eq true) then + flag include elec end + if ($Data.dielec eq rdie) then + parameter nbonds eps=$Data.epsilon rdie shift switch end end + ! shift statement needed first to activate switch (CNS bug?) + else + parameter nbonds eps=$Data.epsilon cdie end end + end if + parameter nbonds ? end end +else + evaluate ($elec=0.0) + flag exclude elec end +end if + + +{* Read and write random seed in case noecv=true ===============*} + +if ($Data.noecv eq true) then + evaluate ($fileseed= $input_pdb_filename_1 - ".pdb" + ".seed") + @@$fileseed (seed=$seed;npart=$npart ) + evaluate ($fileseed=$output_pdb_filename - ".pdb" + ".seed") + set display=$fileseed end + display module(seed;npart) + display define ( + display currentseed = $seed; + display currentpart = $npart; + display ) + display evaluate (&seed=¤tseed) + display evaluate (&npart=¤tpart) + close $fileseed end +else + evaluate ($seed = $count*$Saprotocol.iniseed) +end if +set seed $seed end + + +{* Read the distance restraints ================================ *} +set message=normal echo=on end +inline @MODULE:read_data.cns + +! random removal of restaints +if ($Data.noecv eq true) then + set message=on echo=on end + noe cv $npart ? end +else + evaluate ($npart = 0) +end if + +if ( $log_level = verbose ) then + set message=normal echo=on end +else + set message=off echo=off end +end if + + +evaluate ($numnoe = 0) + +!Make sure that at least as many distance restraints are successfully +!read as the number of partitions for cross-validation +evaluate ($numnoe = 999) +noe ? end + +if ($NUMNOE lt $Data.ncvpart) then + noe part=1 end + evaluate ($Data.ncvpart = 1) + evaluate ($Data.noecv = FALSE) +end if + + +{* In ranair=true define contact restraint ===================================== *} +if ($Data.ranair eq true) then + if ($Data.ncomponents > 2) then + evaluate ($errfile = "FAILED") + fileexist $errfile end + if ($result eq false) then + set display=$errfile end + display ========= Unsupported option =========== + display Random definition of AIRs with more than + display two molecules currently unsupported + display ======================================== + close $errfile end + end if + stop + end if + evaluate ($Data.noecv = false) + noe + reset + nrestraints = 100000 ! allocate space for NOEs + ceiling 1000 + end + @MODULE:contactairs.cns + + !Read back in hbond data + fileexist $hbond_fname end + if ($result eq true) then + noe @@$hbond_fname end + end if + +end if + +noe + averaging * sum + potential * soft + scale ambi $amb_scale + scale dist $amb_scale + scale hbon $amb_scale + sqconstant * 1.0 + sqexponent * 2 + soexponent * 1 + rswitch * 0.5 + sqoffset * 0.0 + asymptote * 0.1 + msoexponent * 1 + masymptote * -0.1 + mrswitch * 0.5 + avexpo hbond 20 +end + +{* set the energy flags ======================================================== *} + +inline @MODULE:setflags.cns + + +{* Check for other restraints ================================================== *} + +@MODULE:symmultimer.cns + +if ($Data.cmrest eq true ) then + @MODULE:cm-restraints.cns +end if + +! use contact airs rather than surface restraints at it1 +if ($Data.surfrest eq true ) then + @MODULE:contactairs.cns +end if + +if ($Data.dnarest eq true ) then + fileexist $dna_rest_fname end + if ($result eq true) then + @@$dna_rest_fname + end if +end if + +if ($Data.ssdihed eq all ) then + inline @MODULE:/protein-ss-restraints-all.cns +end if +if ($Data.ssdihed eq alpha ) then + inline @MODULE:protein-ss-restraints-alpha.cns +end if +if ($Data.ssdihed eq alphabeta ) then + inline @MODULE:protein-ss-restraints-alpha-beta.cns +end if + + +restraints dihedral + scale=$Data.dihedrals_scale +end + +if ($Data.flags.cdih eq true) then + flag incl cdih end +end if + + +{* Check for the presence of ions and add distance restraints / covalent bond == *} + +@MODULE:restrain-ions.cns + +{* Energy minimisation ========================================================= *} + +fix sele = (not all) end + +! fix the shape +fix sele = (resn SHA) end + +! fix rigid molecules +evaluate($nchain1 = 0) +while ($nchain1 < $data.ncomponents) loop nloop1 + evaluate($nchain1 = $nchain1 + 1) + evaluate($fcounter=0) + if ($Toppar.nseg_$nchain1 = 0) then + display NO FLEXIBLE SIDE-CHAINS SEGMENTS for molecule $nchain1 + display FIXING IT + fix sele = (segid $Toppar.prot_segid_$nchain1 and not name H*) end + end if +end loop nloop1 + +! first round of minimization with weak harmonic restraints on non interface heavy atoms +do (refx=x) (all) +do (refy=y) (all) +do (refz=z) (all) +restraints harmonic + exponent = 2 +end +do (harm = 0) (all) +do (harm = 5) (not name h* and not resn ANI and not resn DAN and not resn XAN and not (resn WAT or resn HOH or resn TIP3)) + +!define flexible segments: +@MODULE:flex_segment_back.cns + +eval ($nchain1 = 0) +while ($nchain1 < $data.ncomponents) loop nloop1 + eval ($nchain1=$nchain1+1) + do (harm = 0) (attribute store5 = $nchain1) +end loop nloop1 + +minimize powell nstep=200 drop=10 end + +! second round of minimization with weak harmonic restraints on non interface backbone atoms +do (harm = 0) (all) +do (harm = 1) (name CA or name BB or name C or name N or name P or name C# or name C##) + +eval ($nchain1 = 0) +while ($nchain1 < $data.ncomponents) loop nloop1 + eval ($nchain1=$nchain1+1) + do (harm = 0) (attribute store5 = $nchain1) +end loop nloop1 + +! final minimization without harmonic restraints + +flag excl harm end +mini powell nstep 200 end + +{* ======================= calculate free molecules internal energy ============ *} + +igroup + interaction (not (resn ANI or resn DAN or resn XAN or resn SHA or resn WAT or resn HOH or resn TIP* or resn DUM)) + (not (resn ANI or resn DAN or resn XAN or resn SHA or resn WAT or resn HOH or resn TIP* or resn DUM)) weight * 1 end +end + +do (refx=x) (all) +do (refy=y) (all) +do (refz=z) (all) + +fix sele=(resn ANI or resn DAN or resn XAN or resn SHA or resn WAT or resn HOH or resn TIP* or resn DMS) end + +flag excl noe dani sani vean xrdc xpcs coll cdih zhar end +flag include bond angle dihe impr vdw end + +evaluate ($elec = 0.0) +evaluate ($eintfree = 0.0) +if ($Data.flags.elec eq true) then + flag include elec end +end if + +if ($Data.dielec eq rdie) then + parameter nbonds eps=$Data.epsilon rdie shift switch end end + ! shift statement needed first to activate switch (CNS bug?) +else + parameter nbonds eps=$Data.epsilon cdie end end +end if +parameter nbonds ? end end +inline @MODULE:calc_free-ene.cns + +fix sele=(not all) end + +do (x = refx) (all) +do (y = refy) (all) +do (z = refz) (all) + + +{* ===================== calculate complex internal energy *} + +evaluate ($kinter = 1.0) +flag include bond angle dihe impr vdw end +energy end + +@MODULE:scale_intra_only.cns + +evaluate ($elec = 0.0) +evaluate ($eintcplx = 0.0) +if ($Data.flags.elec eq true) then + flag include elec end +end if + +energy end + +evaluate ($eintcplx = $bond + $angl + $impr + $dihe + $vdw + $elec) + + +{* ===================== calculate final energies and write structure *} +evaluate ($cdih=0.0) +flag incl noe cdih end +if ($Data.ncomponents > 1) then + evaluate ($kinter = 1.0) + @MODULE:scale_inter_final.cns +else + @MODULE:scale_intra_only.cns +end if + +noe + scale dist $Data.unamb_scale + scale ambi $Data.amb_scale + scale hbon 0.0 + scale symm 0.0 + scale cont 0.0 +end +energy end +evaluate ($eair= $noe) + +evaluate ($esym = 0.0) +evaluate ($ncs = 0.0) +evaluate ($zhar = 0.0) +if ($Data.flags.sym eq true) then + ! calculatee first the symmetry energy + noe reset nres= 1200000 end + @MODULE:symmultimer.cns + noe + scale symm $Data.ksym + end + energy end + evaluate ($esym = $noe) + if ($Data.noecv eq true) then + evaluate ($violations_test_noe=0) + evaluate ($rms_test_noe=0.0) + display Print out of cross-validated violations and rms not + display possible in combination with symmetry restraints + display CV values set therefore to 0 + end if + noe reset end + set message=normal echo=on end + !read back all the distance restraints: + @@MODULE:read_noes.cns +end if + +print threshold=0.3 noe +evaluate ($rms_noe=$result) +evaluate ($violations_noe=$violations) +if ($Data.noecv eq true) then + evaluate ($rms_test_noe=$test_rms) + evaluate ($violations_test_noe=$test_violations) +else + evaluate ($rms_test_noe=0.0) + evaluate ($violations_test_noe=0) +end if + +if ($Data.dnarest eq true) then + @@$dna_rest_file +end if + +energy end +evaluate ($etot = $ener - $noe) +evaluate ($noe = $eair) +evaluate ($etot = $etot + $noe) + +inline @MODULE:print_coorheader.cns + + +{* determine whether the final models should be reoriented along their principal *} +{* axes before writing to file ================================================= *} +eval($reorient = true) +evaluate ($ncount = 0) +while ($ncount < $data.ncomponents) loop orientmol + evaluate ($ncount = $ncount + 1) + eval($watersegname_$ncount="WA" + encode($ncount)) + if ($Toppar.fix_origin_$ncount eq true) then + eval($reorient = false) + end if +end loop orientmol + +if ($reorient = true) then + coor sele= (not name H* and not resn ANI and not resn XAN and not resn DAN) orient end +end if + +write coordinates output=$output_pdb_filename end + +set message=normal echo=on end + +display OUTPUT: $output_pdb_filename + +stop diff --git a/src/haddock/modules/refinement/emref/cns/energyminref.cns b/src/haddock/modules/refinement/emref/cns/energyminref.cns deleted file mode 100644 index db44a9d9b..000000000 --- a/src/haddock/modules/refinement/emref/cns/energyminref.cns +++ /dev/null @@ -1,1465 +0,0 @@ -! re_h2o.inp -! Perform an explitic solvent (water) refinement -! -! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * -! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. * -! * All rights reserved. * -! * This code is part of the HADDOCK software and governed by its * -! * license. Please see the LICENSE file that should have been included * -! * as part of this package. * -! *********************************************************************** -! - -!@RUN:initialize.cns(iteration=$iteration;) -! -!@NEWIT:water/iteration.cns(iteration=$iteration;) -! -!@RUN:run.cns( -!iteration =$iteration; -!filenames =$filenames; -!data =$data; -!iterations=$iterations; -!saprotocol=$saprotocol; -!refine =$refine; -!toppar =$toppar; -!analysis =$analysis; -!) - -!evaluate ($log_level=verbose) - -eval ($iteration = 2) - -noe - reset - nrestraints = 12000000 ! allocate space for NOEs - ceiling 1000 -end - -!==================================================================! -evaluate ($saprotocol.crossdock=$crossdock) -evaluate ($saprotocol.randorien=$randorien) -evaluate ($saprotocol.rebuildcplx=$rebuildcplx) -evaluate ($saprotocol.rigidmini=$rigidmini) -evaluate ($saprotocol.rigidtrans=$rigidtrans) -evaluate ($saprotocol.expand=$expand) -evaluate ($saprotocol.expansion=$expansion) -evaluate ($saprotocol.randangle=$randangle) - -if ($saprotocol.expand eq true) then - evaluate ($saprotocol.randorien = false) - evaluate ($saprotocol.rigidmini = false) -end if - -evaluate ($saprotocol.ntrials=$ntrials) -evaluate ($saprotocol.iniseed=$iniseed) -evaluate ($saprotocol.tadhigh_t=$tadhigh_t) -evaluate ($saprotocol.t1_init=$tadinit1_t) -evaluate ($saprotocol.t2_init=$tadinit2_t) -evaluate ($saprotocol.t3_init=$tadinit3_t) -evaluate ($saprotocol.t1_final=$tadfinal1_t) -evaluate ($saprotocol.t2_final=$tadfinal2_t) -evaluate ($saprotocol.t3_final=$tadfinal3_t) -evaluate ($saprotocol.inter_rigid=$inter_rigid) -evaluate ($saprotocol.inter_init_rigid=$init_rigid) -evaluate ($saprotocol.inter_fin_rigid=$fin_rigid) -evaluate ($saprotocol.inter_init_cool2=$init_cool2) -evaluate ($saprotocol.inter_fin_cool2=$fin_cool2) -evaluate ($saprotocol.inter_init_cool3=$init_cool3) -evaluate ($saprotocol.inter_fin_cool3=$fin_cool3) -!evaluate ($saprotocol.rotate180_it0=$rotate180_it0) -!evaluate ($saprotocol.rotate180_it1=$rotate180_it1) -evaluate ($saprotocol.tempstep=50) -evaluate ($saprotocol.timestep=$timestep) -evaluate ($saprotocol.tadfactor=$tadfactor) -evaluate ($saprotocol.emstepstrans=$emstepstrans) -evaluate ($saprotocol.initiosteps=$initiosteps) -evaluate ($saprotocol.cool1_steps=$cool1_steps) -evaluate ($saprotocol.cool2_steps=$cool2_steps) -evaluate ($saprotocol.cool3_steps=$cool3_steps) -evaluate ($saprotocol.fbeta=100) -evaluate ($saprotocol.mass=100) -evaluate ($fileroot="") -evaluate ($filenames.fileroot=$fileroot) -!evaluate ($filenames.template=$fileroot + "_1.pdb") - -evaluate ($iterations.ini_count =1) -!evaluate ($iterations.structures =$structures_$iteration) -!evaluate ($iterations.keepstruct =$keepstruct_$iteration) -evaluate ($iterations.w_vdw =$w_vdw_$iteration) -evaluate ($iterations.w_elec =$w_elec_$iteration) -evaluate ($iterations.w_dist =$w_dist_$iteration) -evaluate ($iterations.w_rg =$w_rg_$iteration) -evaluate ($iterations.w_sani =$w_sani_$iteration) -evaluate ($iterations.w_xrdc =$w_xrdc_$iteration) -evaluate ($iterations.w_xpcs =$w_xpcs_$iteration) -evaluate ($iterations.w_dani =$w_dani_$iteration) -evaluate ($iterations.w_vean =$w_vean_$iteration) -evaluate ($iterations.w_cdih =$w_cdih_$iteration) -evaluate ($iterations.w_sym =$w_sym_$iteration) -evaluate ($iterations.w_zres =$w_zres_$iteration) -evaluate ($iterations.w_bsa =$w_bsa_$iteration) -evaluate ($iterations.w_deint =$w_deint_$iteration) -evaluate ($iterations.w_desolv =$w_desolv_$iteration) -!evaluate ($iterations.anastruc =$anastruc_$iteration) -evaluate ($iterations.w_lcc =$w_lcc_$iteration) - - -evaluate ($data.ncomponents=$ncomponents) -! -evaluate ($nmol=1) -while ($nmol <= $data.ncomponents) loop mol -! -! !aa topology, linkage and parameters files -! evaluate ($toppar.prot_top_$nmol=$prot_top_mol$nmol ) -! evaluate ($toppar.prot_link_$nmol=$prot_link_mol$nmol ) -! evaluate ($toppar.prot_par_$nmol=$prot_par_mol$nmol ) -! -! !coarse grained topology, linkage and parameters files -! evaluate ($toppar.prot_cg_top_$nmol=$prot_cg_top_mol$nmol ) -! evaluate ($toppar.prot_cg_link_$nmol=$prot_cg_link_mol$nmol ) -! evaluate ($toppar.prot_cg_par_$nmol=$prot_cg_par_mol$nmol ) -! -! !molecule related (coordinate files, rootname, fix, type, coarse grained, segid) -! evaluate ($toppar.prot_coor_$nmol=$prot_coor_mol$nmol) -! evaluate ($toppar.prot_root_$nmol=$prot_root_mol$nmol) - evaluate ($toppar.fix_origin_$nmol=$fix_origin_mol$nmol) - evaluate ($toppar.dna_$nmol=$dna_mol$nmol) - evaluate ($toppar.cyclicpept_$nmol = $cyclicpept_mol$nmol) - evaluate ($toppar.shape_$nmol = $shape_mol$nmol) - evaluate ($toppar.cg_$nmol = $cg_mol$nmol) - evaluate ($toppar.prot_segid_$nmol = $prot_segid_mol$nmol) - - !semi flexible segments - evaluate ($toppar.nseg_$nmol = $nseg_$nmol) - evaluate ($nseg = 1) - while ($nseg <=$toppar.nseg_$nmol) loop seg - evaluate ($toppar.start_seg_$nmol_$nseg = $start_seg_$nmol_$nseg) - evaluate ($toppar.end_seg_$nmol_$nseg = $end_seg_$nmol_$nseg) - evaluate ($nseg = $nseg + 1) - end loop seg - - !fully flexible segments - evaluate ($toppar.nfle_$nmol = $nfle_$nmol) - evaluate ($nfle = 1) - while ($nfle <=$toppar.nfle_$nmol) loop fle - evaluate ($toppar.start_fle_$nmol_$nfle = $start_fle_$nmol_$nfle) - evaluate ($toppar.end_fle_$nmol_$nfle = $end_fle_$nmol_$nfle) - evaluate ($nfle = $nfle + 1) - end loop fle -! -! !histidine patches - evaluate ($toppar.autohis = $autohis) -! evaluate ($toppar.nhisd_$nmol = $numhisd_$nmol) -! evaluate ($ncc=1) -! while ($ncc <=$toppar.nhisd_$nmol) loop hisd -! evaluate ($toppar.hisd_resid_$nmol_$ncc = $hisd_$nmol_$ncc) -! evaluate ($ncc = $ncc + 1) -! end loop hisd -! -! evaluate ($toppar.nhise_$nmol = $numhise_$nmol) -! evaluate ($ncc=1) -! while ($ncc <=$toppar.nhise_$nmol) loop hisd -! evaluate ($toppar.hise_resid_$nmol_$ncc = $hise_$nmol_$ncc) -! evaluate ($ncc = $ncc + 1) -! end loop hisd -! - evaluate ($nmol = $nmol + 1) -end loop mol - -! non-bonded parameter set to use -evaluate ($toppar.par_nonbonded = $par_nonbonded) - -! z-restraining -evaluate ($Data.flags.zres = $zres_on) -evaluate ($data.numzres = $numzres) -evaluate ($ncc=1) -while ($ncc <= $numzres) loop zres - evaluate ($toppar.zres_sta_$ncc = $zres_sta_$ncc) - evaluate ($toppar.zres_end_$ncc = $zres_end_$ncc) - evaluate ($toppar.zres_seg_$ncc = $zres_seg_$ncc) - evaluate ($toppar.zres_type_$ncc = $zres_type_$ncc) - evaluate ($ncc = $ncc + 1) -end loop zres - -! NCS restraints -evaluate ($data.kncs = $kncs) -evaluate ($Data.flags.ncs = $ncs_on) -evaluate ($data.numncs = $numncs) -evaluate ($ncc=1) -while ($ncc <= $numncs) loop ncs - evaluate ($toppar.ncs_sta1_$ncc = $ncs_sta1_$ncc) - evaluate ($toppar.ncs_end1_$ncc = $ncs_end1_$ncc) - evaluate ($toppar.ncs_seg1_$ncc = $ncs_seg1_$ncc) - evaluate ($toppar.ncs_sta2_$ncc = $ncs_sta2_$ncc) - evaluate ($toppar.ncs_end2_$ncc = $ncs_end2_$ncc) - evaluate ($toppar.ncs_seg2_$ncc = $ncs_seg2_$ncc) - evaluate ($ncc = $ncc + 1) -end loop ncs - -! Symmetry restraints -evaluate ($data.ksym = $ksym) -evaluate ($Data.flags.sym = $sym_on) -evaluate ($data.numc2sym = $numc2sym) -evaluate ($nsym=1) -while ($nsym <= $numc2sym) loop sym - evaluate ($toppar.c2sym_sta1_$nsym = $c2sym_sta1_$nsym) - evaluate ($toppar.c2sym_end1_$nsym = $c2sym_end1_$nsym) - evaluate ($toppar.c2sym_seg1_$nsym = $c2sym_seg1_$nsym) - evaluate ($toppar.c2sym_sta2_$nsym = $c2sym_sta2_$nsym) - evaluate ($toppar.c2sym_end2_$nsym = $c2sym_end2_$nsym) - evaluate ($toppar.c2sym_seg2_$nsym = $c2sym_seg2_$nsym) - evaluate ($nsym = $nsym + 1) -end loop sym - -evaluate ($data.numc3sym = $numc3sym) -evaluate ($nsym=1) -while ($nsym <=$numc3sym) loop sym - evaluate ($toppar.c3sym_sta1_$nsym = $c3sym_sta1_$nsym) - evaluate ($toppar.c3sym_end1_$nsym = $c3sym_end1_$nsym) - evaluate ($toppar.c3sym_seg1_$nsym = $c3sym_seg1_$nsym) - evaluate ($toppar.c3sym_sta2_$nsym = $c3sym_sta2_$nsym) - evaluate ($toppar.c3sym_end2_$nsym = $c3sym_end2_$nsym) - evaluate ($toppar.c3sym_seg2_$nsym = $c3sym_seg2_$nsym) - evaluate ($toppar.c3sym_sta3_$nsym = $c3sym_sta3_$nsym) - evaluate ($toppar.c3sym_end3_$nsym = $c3sym_end3_$nsym) - evaluate ($toppar.c3sym_seg3_$nsym = $c3sym_seg3_$nsym) - evaluate ($nsym = $nsym + 1) -end loop sym - -evaluate ($data.nums3sym=$nums3sym) -evaluate ($nsym=1) -while ($nsym <=$nums3sym) loop sym - evaluate ($toppar.s3sym_sta1_$nsym = $s3sym_sta1_$nsym) - evaluate ($toppar.s3sym_end1_$nsym = $s3sym_end1_$nsym) - evaluate ($toppar.s3sym_seg1_$nsym = $s3sym_seg1_$nsym) - evaluate ($toppar.s3sym_sta2_$nsym = $s3sym_sta2_$nsym) - evaluate ($toppar.s3sym_end2_$nsym = $s3sym_end2_$nsym) - evaluate ($toppar.s3sym_seg2_$nsym = $s3sym_seg2_$nsym) - evaluate ($toppar.s3sym_sta3_$nsym = $s3sym_sta3_$nsym) - evaluate ($toppar.s3sym_end3_$nsym = $s3sym_end3_$nsym) - evaluate ($toppar.s3sym_seg3_$nsym = $s3sym_seg3_$nsym) - evaluate ($nsym = $nsym + 1) -end loop sym - -evaluate ($data.numc4sym=$numc4sym) -evaluate ($nsym=1) -while ($nsym <=$numc4sym) loop sym - evaluate ($toppar.c4sym_sta1_$nsym = $c4sym_sta1_$nsym) - evaluate ($toppar.c4sym_end1_$nsym = $c4sym_end1_$nsym) - evaluate ($toppar.c4sym_seg1_$nsym = $c4sym_seg1_$nsym) - evaluate ($toppar.c4sym_sta2_$nsym = $c4sym_sta2_$nsym) - evaluate ($toppar.c4sym_end2_$nsym = $c4sym_end2_$nsym) - evaluate ($toppar.c4sym_seg2_$nsym = $c4sym_seg2_$nsym) - evaluate ($toppar.c4sym_sta3_$nsym = $c4sym_sta3_$nsym) - evaluate ($toppar.c4sym_end3_$nsym = $c4sym_end3_$nsym) - evaluate ($toppar.c4sym_seg3_$nsym = $c4sym_seg3_$nsym) - evaluate ($toppar.c4sym_sta4_$nsym = $c4sym_sta4_$nsym) - evaluate ($toppar.c4sym_end4_$nsym = $c4sym_end4_$nsym) - evaluate ($toppar.c4sym_seg4_$nsym = $c4sym_seg4_$nsym) - evaluate ($nsym = $nsym + 1) -end loop sym - -evaluate ($data.numc5sym=$numc5sym) -evaluate ($nsym=1) -while ($nsym <=$numc5sym) loop sym - evaluate ($toppar.c5sym_sta1_$nsym = $c5sym_sta1_$nsym) - evaluate ($toppar.c5sym_end1_$nsym = $c5sym_end1_$nsym) - evaluate ($toppar.c5sym_seg1_$nsym = $c5sym_seg1_$nsym) - evaluate ($toppar.c5sym_sta2_$nsym = $c5sym_sta2_$nsym) - evaluate ($toppar.c5sym_end2_$nsym = $c5sym_end2_$nsym) - evaluate ($toppar.c5sym_seg2_$nsym = $c5sym_seg2_$nsym) - evaluate ($toppar.c5sym_sta3_$nsym = $c5sym_sta3_$nsym) - evaluate ($toppar.c5sym_end3_$nsym = $c5sym_end3_$nsym) - evaluate ($toppar.c5sym_seg3_$nsym = $c5sym_seg3_$nsym) - evaluate ($toppar.c5sym_sta4_$nsym = $c5sym_sta4_$nsym) - evaluate ($toppar.c5sym_end4_$nsym = $c5sym_end4_$nsym) - evaluate ($toppar.c5sym_seg4_$nsym = $c5sym_seg4_$nsym) - evaluate ($toppar.c5sym_sta5_$nsym = $c5sym_sta5_$nsym) - evaluate ($toppar.c5sym_end5_$nsym = $c5sym_end5_$nsym) - evaluate ($toppar.c5sym_seg5_$nsym = $c5sym_seg5_$nsym) - evaluate ($nsym = $nsym + 1) -end loop sym - - -evaluate ($data.numc6sym=$numc6sym) -evaluate ($nsym=1) -while ($nsym <=$numc6sym) loop sym - evaluate ($toppar.c6sym_sta1_$nsym = $c6sym_sta1_$nsym) - evaluate ($toppar.c6sym_end1_$nsym = $c6sym_end1_$nsym) - evaluate ($toppar.c6sym_seg1_$nsym = $c6sym_seg1_$nsym) - evaluate ($toppar.c6sym_sta2_$nsym = $c6sym_sta2_$nsym) - evaluate ($toppar.c6sym_end2_$nsym = $c6sym_end2_$nsym) - evaluate ($toppar.c6sym_seg2_$nsym = $c6sym_seg2_$nsym) - evaluate ($toppar.c6sym_sta3_$nsym = $c6sym_sta3_$nsym) - evaluate ($toppar.c6sym_end3_$nsym = $c6sym_end3_$nsym) - evaluate ($toppar.c6sym_seg3_$nsym = $c6sym_seg3_$nsym) - evaluate ($toppar.c6sym_sta4_$nsym = $c6sym_sta4_$nsym) - evaluate ($toppar.c6sym_end4_$nsym = $c6sym_end4_$nsym) - evaluate ($toppar.c6sym_seg4_$nsym = $c6sym_seg4_$nsym) - evaluate ($toppar.c6sym_sta5_$nsym = $c6sym_sta5_$nsym) - evaluate ($toppar.c6sym_end5_$nsym = $c6sym_end5_$nsym) - evaluate ($toppar.c6sym_seg5_$nsym = $c6sym_seg5_$nsym) - evaluate ($toppar.c6sym_sta6_$nsym = $c6sym_sta6_$nsym) - evaluate ($toppar.c6sym_end6_$nsym = $c6sym_end6_$nsym) - evaluate ($toppar.c6sym_seg6_$nsym = $c6sym_seg6_$nsym) - evaluate ($nsym = $nsym + 1) -end loop sym - -if ( data.numc2sym eq 6) then - evaluate ($saprotocol.rotate180_it0 = false) - evaluate ($saprotocol.rotate180_it1 = false) -end if -if ( data.numc3sym ne 0) then - evaluate ($saprotocol.rotate180_it0 = false) - evaluate ($saprotocol.rotate180_it1 = false) -end if -if ( data.numc4sym ne 0) then - evaluate ($saprotocol.rotate180_it0 = false) - evaluate ($saprotocol.rotate180_it1 = false) -end if -if ( data.numc5sym ne 0) then - evaluate ($saprotocol.rotate180_it0 = false) - evaluate ($saprotocol.rotate180_it1 = false) -end if -if ( data.numc6sym ne 0) then - evaluate ($saprotocol.rotate180_it0 = false) - evaluate ($saprotocol.rotate180_it1 = false) -end if - - -!Dihedrals, DNA and distance restraints -evaluate ($Data.dnarest =$dnarest_on) -evaluate ($Data.flags.cdih =$dihedrals_on) -evaluate ($Data.cdih.on =$dihedrals_on) -evaluate ($Data.ssdihed =$ssdihed) -evaluate ($Data.error_dih =$error_dih) -evaluate ($data.dihedrals.on=$dihedrals_on) -evaluate ($data.dihedrals_hot=$dihedrals_hot) -evaluate ($data.dihedrals_cool1=$dihedrals_cool1) -evaluate ($data.dihedrals_cool2=$dihedrals_cool2) -evaluate ($data.dihedrals_cool3=$dihedrals_cool3) -evaluate ($data.hbonds_on=$hbonds_on) - -! RDC restraints -evaluate ($Data.flags.vean = false) -evaluate ($Data.flags.xrdc = false) -evaluate ($Data.flags.sani = false) -evaluate ($data.numrdc=$numrdc) -evaluate ($ncc=1) -while ($ncc <=$data.numrdc) loop rdc - if ($rdc_choice_$ncc = "VANGLE") then - evaluate ($Data.flags.vean = true) - end if - if ($rdc_choice_$ncc = "SANI") then - evaluate ($Data.flags.sani = true) - end if - if ($rdc_choice_$ncc = "XRDC") then - evaluate ($Data.flags.xrdc = true) - end if - evaluate ($data.rdc_choice_$ncc=$rdc_choice_$ncc) - evaluate ($data.rdc_firstIt_$ncc=$rdc_firstIt_$ncc) - evaluate ($data.rdc_lastIt_$ncc=$rdc_lastIt_$ncc) - evaluate ($data.rdc_hot_$ncc=$rdc_hot_$ncc) - evaluate ($data.rdc_cool1_$ncc=$rdc_cool1_$ncc) - evaluate ($data.rdc_cool2_$ncc=$rdc_cool2_$ncc) - evaluate ($data.rdc_cool3_$ncc=$rdc_cool3_$ncc) - evaluate ($data.rdc_r_$ncc=$rdc_r_$ncc) - evaluate ($data.rdc_d_$ncc=$rdc_d_$ncc) - evaluate ($data.ini_bor_hot_$ncc=$ini_bor_hot_$ncc) - evaluate ($data.ini_bor_cool1_$ncc=$ini_bor_cool1_$ncc) - evaluate ($data.ini_bor_cool2_$ncc=$ini_bor_cool2_$ncc) - evaluate ($data.ini_bor_cool3_$ncc=$ini_bor_cool3_$ncc) - evaluate ($data.ini_cen_hot_$ncc=$ini_cen_hot_$ncc) - evaluate ($data.ini_cen_cool1_$ncc=$ini_cen_cool1_$ncc) - evaluate ($data.ini_cen_cool2_$ncc=$ini_cen_cool2_$ncc) - evaluate ($data.ini_cen_cool3_$ncc=$ini_cen_cool3_$ncc) - evaluate ($data.fin_bor_hot_$ncc=$fin_bor_hot_$ncc) - evaluate ($data.fin_bor_cool1_$ncc=$fin_bor_cool1_$ncc) - evaluate ($data.fin_bor_cool2_$ncc=$fin_bor_cool2_$ncc) - evaluate ($data.fin_bor_cool3_$ncc=$fin_bor_cool3_$ncc) - evaluate ($data.fin_cen_hot_$ncc=$fin_cen_hot_$ncc) - evaluate ($data.fin_cen_cool1_$ncc=$fin_cen_cool1_$ncc) - evaluate ($data.fin_cen_cool2_$ncc=$fin_cen_cool2_$ncc) - evaluate ($data.fin_cen_cool3_$ncc=$fin_cen_cool3_$ncc) - evaluate ($ncc=$ncc+1) -end loop rdc - -! PCS restraints -evaluate ($Data.flags.xpcs = false) -evaluate ($data.numpcs=$numpcs) -evaluate ($ncc=1) -while ($ncc <=$numpcs) loop pcs - if ($pcs_choice_$ncc = "XPCS") then - evaluate ($Data.flags.xpcs = true) - end if - evaluate ($data.pcs_choice_$ncc=$pcs_choice_$ncc) - evaluate ($data.pcs_firstIt_$ncc=$pcs_firstIt_$ncc) - evaluate ($data.pcs_lastIt_$ncc=$pcs_lastIt_$ncc) - evaluate ($data.pcs_hot_$ncc=$pcs_hot_$ncc) - evaluate ($data.pcs_cool1_$ncc=$pcs_cool1_$ncc) - evaluate ($data.pcs_cool2_$ncc=$pcs_cool2_$ncc) - evaluate ($data.pcs_cool3_$ncc=$pcs_cool3_$ncc) - evaluate ($data.pcs_r_$ncc=$pcs_r_$ncc) - evaluate ($data.pcs_d_$ncc=$pcs_d_$ncc) - evaluate ($ncc=$ncc+1) -end loop pcs - -! DANI restraints -evaluate ($Data.flags.dani = false) -evaluate ($data.numdani=$numdani) -evaluate ($ncc=1) -while ($ncc <=$numdani) loop dani - if ($dan_choice_$ncc = "DANI") then - evaluate ($Data.flags.dani = true) - end if - evaluate ($data.dan_choice_$ncc=$dan_choice_$ncc) - evaluate ($data.dan_firstIt_$ncc=$dan_firstIt_$ncc) - evaluate ($data.dan_lastIt_$ncc=$dan_lastIt_$ncc) - evaluate ($data.dan_hot_$ncc=$dan_hot_$ncc) - evaluate ($data.dan_cool1_$ncc=$dan_cool1_$ncc) - evaluate ($data.dan_cool2_$ncc=$dan_cool2_$ncc) - evaluate ($data.dan_cool3_$ncc=$dan_cool3_$ncc) - evaluate ($data.dan_tc_$ncc=$dan_tc_$ncc) - evaluate ($data.dan_anis_$ncc=$dan_anis_$ncc) - evaluate ($data.dan_r_$ncc=$dan_r_$ncc) - evaluate ($data.dan_wh_$ncc=$dan_wh_$ncc) - evaluate ($data.dan_wn_$ncc=$dan_wn_$ncc) - evaluate ($ncc=$ncc+1) -end loop dani - -! planarity restraints -evaluate ($Data.flags.plan = false) - -! distance restraints -evaluate ($Data.flags.noe = true) -evaluate ($data.scaling=$air_scaling) -evaluate ($data.totnoe_unamb=$tot_unamb) -evaluate ($data.unamb_firstit=$unamb_firstit) -evaluate ($data.unamb_lastit=$unamb_lastit) -evaluate ($data.unamb_hot=$unamb_hot) -evaluate ($data.unamb_cool1=$unamb_cool1) -evaluate ($data.unamb_cool2=$unamb_cool2) -evaluate ($data.unamb_cool3=$unamb_cool3) -evaluate ($data.noecv=$noecv) -evaluate ($data.ncvpart=$ncvpart) - -evaluate ($data.totnoe_amb=$tot_amb) -evaluate ($data.amb_firstit=$amb_firstit) -evaluate ($data.amb_lastit=$amb_lastit) -evaluate ($data.amb_hot=$amb_hot) -evaluate ($data.amb_cool1=$amb_cool1) -evaluate ($data.amb_cool2=$amb_cool2) -evaluate ($data.amb_cool3=$amb_cool3) - -evaluate ($data.hbond_firstit=$hbond_firstit) -evaluate ($data.hbond_lastit=$hbond_lastit) -evaluate ($data.hbond_hot=$hbond_hot) -evaluate ($data.hbond_cool1=$hbond_cool1) -evaluate ($data.hbond_cool2=$hbond_cool2) -evaluate ($data.hbond_cool3=$hbond_cool3) - -evaluate ($data.mrswi_hot=$mrswi_hot) -evaluate ($data.mrswi_cool1=$mrswi_cool1) -evaluate ($data.mrswi_cool2=$mrswi_cool2) -evaluate ($data.mrswi_cool3=$mrswi_cool3) - -evaluate ($data.rswi_hot=$rswi_hot) -evaluate ($data.rswi_cool1=$rswi_cool1) -evaluate ($data.rswi_cool2=$rswi_cool2) -evaluate ($data.rswi_cool3=$rswi_cool3) - -evaluate ($data.masy_hot=$masy_hot) -evaluate ($data.masy_cool1=$masy_cool1) -evaluate ($data.masy_cool2=$masy_cool2) -evaluate ($data.masy_cool3=$masy_cool3) - -evaluate ($data.asy_hot=$asy_hot) -evaluate ($data.asy_cool1=$asy_cool1) -evaluate ($data.asy_cool2=$asy_cool2) -evaluate ($data.asy_cool3=$asy_cool3) - -evaluate ($data.ranair=$ranair) -if ($data.ranair eq true) then - evaluate ($data.noecv = false) -end if -evaluate ($data.cmrest=$cmrest) -evaluate ($data.cmtight=$cmtight) -evaluate ($data.kcont=$kcont) -evaluate ($data.surfrest=$surfrest) -evaluate ($data.ksurf=$ksurf) - - -! radius of gydration restraints -evaluate ($data.flags.rg=$rgrest) -evaluate ($data.rgtarg=$rgtarg) -evaluate ($data.krg_hot=$krg_hot) -evaluate ($data.krg_cool1=$krg_cool1) -evaluate ($data.krg_cool2=$krg_cool2) -evaluate ($data.krg_cool3=$krg_cool3) -evaluate ($data.rgsele=$rgsele) - -evaluate ($data.kzres=$kzres) -evaluate ($data.zresmax=$zresmax) -evaluate ($data.zresmin=$zresmin) - -! keep or delete non-polar hydrogens -evaluate ($toppar.delenph=$delenph) - - -!Electrostatics: -evaluate ($Data.flags.dihed =$dihedflag) -evaluate ($Data.flags.elec0 =$elecflag_0) -evaluate ($Data.flags.elec1 =$elecflag_1) -evaluate ($Data.epsilon0 =$epsilon_0) -evaluate ($Data.epsilon1 =$epsilon_1) -evaluate ($Data.dielec0 =$dielec_0) -evaluate ($Data.dielec1 =$dielec_1) - - -!Interaction matrix: -evaluate ($nmol1=1) -while ($nmol1 <=$data.ncomponents) loop mol1 - evaluate ($nmol2=$nmol1 + 1) - evaluate ($toppar.int_$nmol1_$nmol1 =int_$nmol1_$nmol1) - while ($nmol2 <=$data.ncomponents) loop mol2 - evaluate ($toppar.int_$nmol1_$nmol2 =$int_$nmol1_$nmol2) - evaluate ($toppar.int_$nmol2_$nmol1 =$int_$nmol1_$nmol2) - evaluate ($nmol2=$nmol2 + 1) - end loop mol2 - evaluate ($nmol1 = $nmol1 + 1) -end loop mol1 - -!intermolecular contacts analysis -evaluate ($data.hb_dist=$dist_hb) -evaluate ($data.nb_dist=$dist_nb) - - -!water refinement -evaluate ($refine.firstwater=$firstwater) -evaluate ($refine.solvshell=$solvshell) -evaluate ($refine.keepwater=$keepwater) -!evaluate ($refine.waterrefine=$min($structures_1,waterrefine)) -evaluate ($refine.solvent=$solvent) -evaluate ($refine.heatsteps=$waterheatsteps) -evaluate ($refine.steps=$watersteps) -evaluate ($refine.coolsteps=$watercoolsteps) - - -!for the non-bonded parameters (the section was taken out of -!parallhdg5.0.pro and parallhdg5.1.pro, so be careful!): -if ($toppar.par_nonbonded eq "PROLSQ") then - evaluate ($toppar.repel_radius = 1.0) - evaluate ($toppar.repel_rcons = 20) - evaluate ($toppar.repel_rexpo = 4) - evaluate ($toppar.repel_irexp = 1) -elseif ($toppar.par_nonbonded eq "PARMALLH6") then - evaluate ($toppar.repel_radius = 0.8) - evaluate ($toppar.repel_rcons = 5.0) - evaluate ($toppar.repel_rexpo = 2) - evaluate ($toppar.repel_irexp = 2) -elseif ($toppar.par_nonbonded eq "OPLSX") then - evaluate ($toppar.repel_radius = 0.0) -else {...now the standard PARALLHDG parameters} - evaluate ($toppar.repel_radius = 0.78) - evaluate ($toppar.repel_rcons = 5.0) - evaluate ($toppar.repel_rexpo = 2) - evaluate ($toppar.repel_irexp = 2) -end if - -! Water in rigid body docking -evaluate ($data.waterdock=$waterdock) -evaluate ($data.db_method=$db_method) -evaluate ($data.water_tokeep=$water_tokeep) -evaluate ($data.dnap_water_tokeep=$dnap_water_tokeep) -evaluate ($data.water_randfrac=$water_randfrac) -evaluate ($data.solvate_method=$solvate_method) -evaluate ($data.water_surfcutoff=$water_surfcutoff) -evaluate ($data.water_analysis=$water_analysis) -evaluate ($data.transwater=$transwater) -evaluate ($data.water_restraint_initial=$water_restraint_initial) -evaluate ($data.water_restraint_cutoff=$water_restraint_cutoff) -evaluate ($data.water_restraint_scale=$water_restraint_scale) -evaluate ($data.waterensemble=$waterensemble) - -if ($data.waterdock eq true) then - evaluate ($saprotocol.rotate180_it0 = false) - evaluate ($saprotocol.rotate180_it1 = false) - evaluate ($SaProtocol.initiosteps = 0) - evaluate ($SaProtocol.cool1_steps = 0) - evaluate ($refine.keepwater = true) - display SOLVATED DOCKING TURNED ON: initiosteps and cool1_steps set to 0, rotate180 set to false -end if - -! Centroid parameters -evaluate ($data.flags.centroids =$centroid_rest) -evaluate ($data.centroids.kscale =$centroid_kscale) -evaluate ($nchain = 0) -while ($nchain < $data.ncomponents) loop nloop1 - evaluate ($nchain = $nchain + 1) - evaluate ($data.centroids.xcom_$nchain =$xcom_$nchain) - evaluate ($data.centroids.ycom_$nchain =$ycom_$nchain) - evaluate ($data.centroids.zcom_$nchain =$zcom_$nchain) - evaluate ($data.centroids.ambi_$nchain =$ambi_$nchain) -end loop nloop1 - -if ($saprotocol.expand eq true) then - evaluate ($data.flags.centroids = true) -end if - -! Cryo-EM parameters -evaluate ($data.flags.em =$em_rest) -evaluate ($data.em.kscale =$em_kscale) -evaluate ($data.em.it0 =$em_it0) -evaluate ($data.em.it1 =$em_it1) -evaluate ($data.em.itw =$em_itw) -evaluate ($data.em.resolution =$em_resolution) -evaluate ($data.em.nx =$nx) -evaluate ($data.em.ny =$ny) -evaluate ($data.em.nz =$nz) -evaluate ($data.em.xlength =$xlength) -evaluate ($data.em.ylength =$ylength) -evaluate ($data.em.zlength =$zlength) - -! Restraints -evaluate ($npart = $ncvpart) - -if ( $log_level = "verbose" ) then - set message=normal echo=on end -else - set message=off echo=off end -end if - -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!The next line will be changed automatically from python: -evaluate ($count = 1) -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!The next line will be changed automatically from python: -evaluate ($file = "") -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - -!reads in structure, coordinates and parameter files -@RUN:read_struc.cns - -!set the energy flags: -inline @RUN:setflags.cns - -evaluate ($Data.flags.zres = false) -evaluate ($zhar = 0.0) - -evaluate ($Data.flags.elec = true) -flags include elec end - -!load the solvent topology files: -!topology @@RUN:toppar/water-allhdg5-4.top end - -if ($Data.noecv eq true) then - evaluate ($fileseed=$file - ".pdb" + ".seed") - @@$fileseed(seed=$seed;npart=$npart) -else - evaluate ($seed = max($iteration,1)*$count*$Saprotocol.iniseed) -end if -set seed $seed end - -! read coordinate and copy to reference coordinate set -!coor @@$file -coor copy end - -{*== check first for failed structures ==*} -evaluate ($failure = false) -!evaluate ($filefail= "NEWIT:water/" + $file - "PREVIT:" - ".pdb" + "w.fail") -!fileexist $filefail end -!evaluate ($failure = $result) - -! check for CG molecule -eval($nchain1= 1) -eval($coarse = false) -while ($nchain1 <= $data.ncomponents) loop cloop0 - if ($toppar.cg_$nchain1 = true) then - eval($coarse = true) - end if - eval($nchain1 = $nchain1 + 1) -end loop cloop0 - -! perform the morphing to all atoms model if needed -if ($coarse eq true) then - inline @RUN:read_struc-cg.cns - inline @RUN:cg-to-aa.cns - - ! reset non-bonded parameters to all atoms defaults - parameter - nbonds - nbxmod=5 atom cdie shift - cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 - wmin=0.5 tolerance 0.5 - end - end - -end if - -if ($data.waterdock eq true) then - inline @RUN:read_water1.cns -end if - -if ($Data.flags.sani eq true) then - flag incl sani end - coor select (not known and resn ani) end - if ($select gt 0) then - coor @@$tensor_pdb - - {* Find CoM of protein and move tensor 100 A away *} - show ave (x) (name CA or name BB or name C1') - evaluate ($xcent=$result) - show ave (y) (name CA or name BB or name C1') - evaluate ($ycent=$result) - show ave (z) (name CA or name BB or name C1') - evaluate ($zcent=$result) - do (x=x+$xcent+100) (resn ANI) - do (y=y+$ycent+100) (resn ANI) - do (z=z+$zcent+100) (resn ANI) - - evaluate ($rantens = true) - else - evaluate ($rantens = false) - end if - - {* Harmonic restraints to keep it far away *} - do (refx=x) (all) - do (refy=y) (all) - do (refz=z) (all) - do (harmonic=20.0)(resn ANI and name OO) - do (harmonic=0.0) (resn ANI and name X ) - do (harmonic=0.0) (resn ANI and name Y ) - do (harmonic=0.0) (resn ANI and name Z ) - do (harmonic=0.0) (not (resn ANI)) - restraints harmonic exponent=2 end - flags include harm end -end if - -evaluate ($xanmin = false) -if ($Data.flags.xrdc eq true) then - evaluate ($xanmin = true) - flag incl xrdc end -end if -if ($Data.flags.xpcs eq true) then - evaluate ($xanmin = true) - flag incl xpcs end -end if -if ($xanmin eq true) then - coor select (not known and resn xan) end - if ($select gt 0) then - coor @@$tensor_para_pdb - - {* Find CoM of protein and move tensor 100 A away *} - show ave (x) (name CA or name BB or name C1') - evaluate ($xcent=$result) - show ave (y) (name CA or name BB or name C1') - evaluate ($ycent=$result) - show ave (z) (name CA or name BB or name C1') - evaluate ($zcent=$result) - do (x=x+$xcent+100) (resn XAN) - do (y=y+$ycent+100) (resn XAN) - do (z=z+$zcent+100) (resn XAN) - evaluate ($rantens_para = true) - else - evaluate ($rantens_para = false) - end if -end if - -if ($Data.flags.dani eq true) then - flag incl dani end - coor select (not known and resn DAN) end - if ($select gt 0) then -! coor @@RUN:toppar/tensor_dani.pdb - coor @@$tensor_dani_pdb - - {* Find CoM of protein and move tensor 100 A away *} - show ave (x) (name CA or name BB or name C1') - evaluate ($xcent=$result) - show ave (y) (name CA or name BB or name C1') - evaluate ($ycent=$result) - show ave (z) (name CA or name BB or name C1') - evaluate ($zcent=$result) - do (x=x+$xcent+100) (resn DAN) - do (y=y+$ycent+100) (resn DAN) - do (z=z+$zcent+100) (resn DAN) - - evaluate ($rantens_dani = true) - else - evaluate ($rantens_dani = false) - end if - - {* Harmonic restraints to keep it far away *} - do (refx=x) (all) - do (refy=y) (all) - do (refz=z) (all) - do (harmonic=20.0)(resn DAN and name OO) - do (harmonic=0.0) (resn DAN and name X ) - do (harmonic=0.0) (resn DAN and name Y ) - do (harmonic=0.0) (resn DAN and name Z ) - do (harmonic=0.0) (not (resn ANI or resn DAN)) - restraints harmonic exponent=2 end - flags include harm end -end if - -if ($Data.flags.rg eq true ) then - collapse - force $Data.krg_cool3 - target $Data.rgtarg - sele (not (resn ANI or resn XAN or resn WAT or resn HOH or resn TIP3)) - end -end if - -do (refx = x) (all) -do (refy = y) (all) -do (refz = z) (all) - -{*== check if water refinement should be performed ==*} -if ($refine.firstwater eq "yes") then - if ($refine.solvshell eq true) then - if ($failure eq false) then - ! generate water layer - do (segid = "PROT") (segid " ") - @RUN:generate_water.cns - do (segid = " ") (segid "PROT") - end if - else -! parameter nbonds eps=$Data.epsilon end end - parameter nbonds eps=$Data.epsilon1 end end - end if -end if - -set seed $seed end -set message=normal echo=on end -inline @RUN:read_data.cns - -! read EM-data -if ($data.flags.em = true) then -! @RUN:em_read_data.cns(data=$data;) - @RUN:em_read_data.cns - if ($data.em.itw = true) then - flags include xref end - end if -end if - -if ($refine.solvshell eq true) then - inline @RUN:water_rest.cns -end if - -if ($Data.ranair eq true) then - if ($Data.ncomponents > 2) then - display ========= Unsupported option =========== - display Random definition of AIRs with more than - display two molecules currently unsupported - display ======================================== - stop - end if - evaluate ($Data.noecv = false) - noe - reset - nrestraints = 100000 ! allocate space for NOEs - ceiling 1000 - end -! @RUN:contactairs.cns - - !Read back in hbond data - if ($Data.hbond_lastit ge &iteration) then - if ($Data.hbond_firstit le &iteration) then - if ($Data.hbonds_on eq true) then - noe @@$hbond_fname end - end if - end if - end if - - noe - averaging * sum - potential * soft - scale * 1.0 - sqconstant * 1.0 - sqexponent * 2 - soexponent * 1 - rswitch * 1.0 - sqoffset * 0.0 - asymptote * 2.0 - msoexponent * 1 - masymptote * -0.1 - mrswitch * 1.0 - avexpo hbond 20 - end - inline @RUN:water_rest.cns -end if - -{* random removal of restaints ================================== *} -!Make sure that at least as many distance restraints are successfully -!read as the number of partitions for cross-validation -evaluate ($numnoe = 999) -noe ? end -if ($NUMNOE = 0) then - evaluate ($Data.ncvpart = 1) - evaluate ($Data.noecv = FALSE) -end if - -if ($NUMNOE lt $Data.ncvpart) then - noe part=1 end - evaluate ($Data.ncvpart = 1) - evaluate ($Data.noecv = FALSE) -end if - -if ($Data.noecv eq true) then - set message=on echo=on end - noe cv $npart ? end -else - evaluate ($npart = 0) -end if - -if ( $log_level = "verbose" ) then - set message=normal echo=on end -else - set message=off echo=off end -end if - -if ($Data.flags.sani eq true) then - flag incl sani end -else - flag excl sani end -end if - -if ($Data.flags.xrdc eq true) then - flag incl xrdc end -else - flag excl xrdc end -end if - -if ($Data.flags.xpcs eq true) then - flag incl xpcs end -else - flag excl xpcs end -end if - -if ($Data.flags.dani eq true) then - flag incl dani end -else - flag excl dani end -end if - -if ($Data.flags.vean eq true) then - flag incl vean end -else - flag excl vean end -end if - -!set the rdc coefficients: -evaluate ($nrdc=1) -while ($nrdc <= $data.numrdc) loop rdc - evaluate ($cln = "rd" + encode($nrdc) ) - if ($Data.rdc_choice_$nrdc eq "SANI") then - sani class $cln coeff 0.0 $Data.rdc_d_$nrdc $Data.rdc_r_$nrdc end - sani class $cln force $data.rdc_cool3_$nrdc end - end if - if ($Data.rdc_choice_$nrdc eq "VANGLE") then - vean class $cln force $Data.fin_bor_cool3_$nrdc $Data.fin_cen_cool3_$nrdc end - end if - if ($Data.rdc_choice_$nrdc eq "XRDC") then - xrdc class $cln coeff $Data.rdc_d_$nrdc $Data.rdc_r_$nrdc end - xrdc class $cln force $data.rdc_cool3_$nrdc end - end if - evaluate ($nrdc=$nrdc+1) -end loop rdc - -!set the pcs coefficients: -evaluate ($npcs=1) -while ($npcs <= $data.numpcs) loop pcs - evaluate ($cln = "pc" + encode($npcs) ) - if ($Data.pcs_choice_$npcs eq "XPCS") then - xpcs class $cln coeff $Data.pcs_d_$npcs $Data.pcs_r_$npcs end - xpcs class $cln force $data.pcs_cool3_$npcs end - end if - evaluate ($npcs=$npcs+1) -end loop pcs - -! set dani coefficients: -evaluate ($ndani=1) -while ($ndani <= $data.numdani) loop dani - evaluate ($cln = "da" + encode($ndani) ) - if ($Data.dan_choice_$ndani eq "DANI") then - dani class $cln coeff $Data.dan_tc_$ndani $Data.dan_anis_$ndani $Data.dan_r_$ndani $Data.dan_wh_$ndani $Data.dan_wn_$ndani end - dani class $cln force $data.dan_cool3_$ndani end - end if - evaluate ($ndani=$ndani+1) -end loop dani - - -@RUN:symmultimer.cns - -if ($Data.scaling eq true) then - inline @RUN:set_noe_scale.cns -end if -igroup - interaction (not (resn ANI or resn DAN or resn XAN)) (not (resn ANI or resn DAN or resn XAN)) weight * 1 end - interaction (resn ANI or resn DAN or resn XAN) - (resn ANI or resn DAN or resn XAN) weight * 1 vdw 0.0 elec 0.0 end -end - -noe - rswitch ambi $Data.Rswi_cool3 - rswitch dist $Data.Rswi_cool3 - rswitch hbon $Data.Rswi_cool3 - - mrswitch ambi $Data.mRswi_cool3 - mrswitch dist $Data.mRswi_cool3 - mrswitch hbon $Data.mRswi_cool3 - - asym ambi $Data.asy_cool3 - asym dist $Data.asy_cool3 - asym hbon $Data.asy_cool3 - - masym ambi $Data.masy_cool3 - masym dist $Data.masy_cool3 - masym hbon $Data.masy_cool3 - - scale ambi $Data.amb_cool3 - scale dist $Data.unamb_cool3 - scale hbon $Data.hbond_cool3 -end - -restraints dihedral - scale=$Data.dihedrals_cool3 -end - -if ($Data.dnarest eq true) then - @@$dna_rest_file -! @RUN:data/sequence/dna-rna_restraints.def -end if - -if ($Data.flags.sani eq true) then - if ($rantens eq true) then - @RUN:mini_tensor.cns - end if -end if - -evaluate ($xanmin = false) -if ($Data.flags.xrdc eq true) then - evaluate ($xanmin = true) -end if -if ($Data.flags.xpcs eq true) then - evaluate ($xanmin = true) -end if -if ($xanmin eq true) then -! if ($rantens_para eq true) then - @RUN:mini_tensor_para.cns -! end if -end if - -if ($Data.flags.dani eq true) then - if ($rantens_dani eq true) then - @RUN:mini_tensor_dani.cns - end if -end if - -if ($Data.ssdihed eq all ) then - @@$protein_ss_rest_all -! inline @RUN:protein-ss-restraints-all.def - flag incl cdih end -end if -if ($Data.ssdihed eq alpha ) then - @@$protein_ss_restraints_alpha -! inline @RUN:protein-ss-restraints-alpha.def - flag incl cdih end -end if -if ($Data.ssdihed eq alphabeta ) then - @@$protein_ss_restraints_alpha_beta -! inline @RUN:protein-ss-restraints-alpha-beta.def - flag incl cdih end -end if - -energy end - -{*== check if water refinement should be performed ==*} -if ($refine.firstwater eq "yes") then - -! since we do not use SHAKe, increase the water bond angle energy constant -parameter - bond (resn WAT ) (resn WAT ) 1000 TOKEN - angle (resn WAT ) (resn WAT ) (resn WAT ) 500 TOKEN - bond (resn HOH ) (resn HOH ) 1000 TOKEN - angle (resn HOH ) (resn HOH ) (resn HOH ) 500 TOKEN - bond (resn TIP*) (resn TIP*) 1000 TOKEN - angle (resn TIP*) (resn TIP*) (resn TIP*) 500 TOKEN -end - -! fix the protein for initial minimization -fix sele = (not (resn WAT or resn HOH or resn TIP*)) end - -! fix rigid molecules including their waters if present -evaluate($nchain1 = 0) -while ($nchain1 < $data.ncomponents) loop nloop1 - evaluate($nchain1 = $nchain1 + 1) - evaluate($fcounter=0) - if ($Toppar.nseg_$nchain1 = 0) then - display NO FLEXIBLE SIDE-CHAINS SEGMENTS for molecule $nchain1 - display FIXING IT - fix sele = (segid $Toppar.prot_segid_$nchain1 and not name H*) end - end if -end loop nloop1 - -! fix the shape -fix sele = (resn SHA) end - -minimize powell nstep=40 drop=100 end - -! release protein and restrain harmonically -fix sele = (not all) end - -! fix the shape -fix sele = (resn SHA) end - -! fix rigid molecules -evaluate($nchain1 = 0) -while ($nchain1 < $data.ncomponents) loop nloop1 - evaluate($nchain1 = $nchain1 + 1) - evaluate($fcounter=0) - if ($Toppar.nseg_$nchain1 = 0) then - display NO FLEXIBLE SIDE-CHAINS SEGMENTS for molecule $nchain1 - display FIXING IT - fix sele = (segid $Toppar.prot_segid_$nchain1 and not name H*) end - end if -end loop nloop1 - -do (refx=x) (all) -do (refy=y) (all) -do (refz=z) (all) -restraints harmonic - exponent = 2 -end -do (harm = 0) (all) -do (harm = 5) (not name h* and not (resn WAT or resn HOH or resn TIP*)) -do (harmonic=20.0)(resn ANI and name OO) -do (harmonic=0.0) (resn ANI and name X ) -do (harmonic=0.0) (resn ANI and name Y ) -do (harmonic=0.0) (resn ANI and name Z ) -do (harmonic=20.0)(resn DAN and name OO) -do (harmonic=0.0) (resn DAN and name X ) -do (harmonic=0.0) (resn DAN and name Y ) -do (harmonic=0.0) (resn DAN and name Z ) - -igroup - interaction (not (resn ANI or resn DAN or resn XAN)) (not (resn ANI or resn DAN or resn XAN)) weight * 1 end - interaction (resn ANI or resn DAN or resn XAN) - (resn ANI or resn DAN or resn XAN) weight * 1 vdw 0.0 elec 0.0 end -end - -minimize powell nstep=40 drop=10 end -minimize powell nstep=40 drop=10 end - -!define flexible segments: -@RUN:flex_segment_side.cns - -do (mass =$Saprotocol.mass) (all) -do (mass=1000) (resn ANI or resn DAN or resn XAN) -do (fbeta = 0) (all) -do (fbeta = $Saprotocol.fbeta {1/ps} ) ( all ) - -if ($failure eq false) then - -if ($refine.solvshell eq true) then - - ! heat to 300 K - for $bath in (100 200 300) loop heat - do (harm = 0) (all) - do (harm = 5) (not name h* and not resn ANI and not resn DAN and not resn XAN and not (resn WAT or resn HOH or resn TIP3)) - eval ($nchain1 = 0) - while ($nchain1 < $data.ncomponents) loop nloop1 - eval ($nchain1=$nchain1+1) - do (harm = 0) (attribute store5 = $nchain1 and - not ( name CA or name BB or name C or name N or name P or name C# or name C## )) - end loop nloop1 - do (vx=maxwell($bath)) (all) - do (vy=maxwell($bath)) (all) - do (vz=maxwell($bath)) (all) - if ($Data.scaling eq true) then - inline @RUN:set_noe_scale.cns - end if - - noe - scale ambi $Data.amb_cool3 - scale dist $Data.unamb_cool3 - end - igroup - interaction (not (resn ANI or resn DAN or resn XAN)) (not (resn ANI or resn DAN or resn XAN)) weight * 1 end - interaction (resn ANI or resn DAN or resn XAN) - (resn ANI or resn DAN or resn XAN) weight * 1 vdw 0.0 elec 0.0 end - end - - dynamics cartesian - nstep=$refine.heatsteps timest=0.002{ps} - temperature=$bath tcoupling = true - nprint=50 - end - end loop heat - - !define flexible segments: - @RUN:flex_segment_back.cns - - do (harm = 0) (all) - do (harm = 1) (not name h* and not resn ANI and not resn DAN and not resn XAN and not (resn WAT or resn HOH or resn TIP3)) - eval ($nchain1 = 0) - while ($nchain1 < $data.ncomponents) loop nloop1 - eval ($nchain1=$nchain1+1) - do (harm = 0) (attribute store5 = $nchain1) - end loop nloop1 - do (harm = 20) (resn ANI and name OO) - do (harm = 20) (resn DAN and name OO) - - if ($Data.scaling eq true) then - inline @RUN:set_noe_scale.cns - end if - - noe - scale ambi $Data.amb_cool3 - scale dist $Data.unamb_cool3 - end - igroup - interaction (not (resn ANI or resn DAN or resn XAN)) (not (resn ANI or resn DAN or resn XAN)) weight * 1 end - interaction (resn ANI or resn DAN or resn XAN) - (resn ANI or resn DAN or resn XAN) weight * 1 vdw 0.0 elec 0.0 end - end - - dynamics cartesian - nstep=$refine.steps timest=0.002{ps} - temperature=$bath tcoupling = true - nprint=50 - end - - do (mass = $Saprotocol.mass) (all) - do (harm = 0) (all) - do (harm = 1) (name CA or name BB or name C or name N or name P or name C# or name C##) - do (harm = 20) (resn ANI and name OO) - do (harm = 20) (resn DAN and name OO) - eval ($nchain1 = 0) - while ($nchain1 < $data.ncomponents) loop nloop1 - eval ($nchain1=$nchain1+1) - do (harm = 0) (attribute store5 = $nchain1) - end loop nloop1 - - ! cool - for $bath in (300 200 100) loop cool - - if ($Data.scaling eq true) then - inline @RUN:set_noe_scale.cns - end if - - noe - scale ambi $Data.amb_cool3 - scale dist $Data.unamb_cool3 - end - igroup - interaction (not (resn ANI or resn DAN or resn XAN)) (not (resn ANI or resn DAN or resn XAN)) weight * 1 end - interaction (resn ANI or resn DAN or resn XAN) - (resn ANI or resn DAN or resn XAN) weight * 1 vdw 0.0 elec 0.0 end - end - dynamics cartesian - nstep=$refine.coolsteps timest=0.002{ps} - temperature=$bath tcoupling = true - nprint=50 - end - end loop cool - -end if - -end if - -if ($Data.scaling eq true) then - inline @RUN:set_noe_scale.cns -end if - -noe - scale ambi $Data.amb_cool3 - scale dist $Data.unamb_cool3 -end -igroup - interaction (not (resn ANI or resn DAN or resn XAN)) (not (resn ANI or resn DAN or resn XAN)) weight * 1 end - interaction (resn ANI or resn DAN or resn XAN) - (resn ANI or resn DAN or resn XAN) weight * 1 vdw 0.0 elec 0.0 end -end - -flag excl harm end - -if ($Data.flags.cdih eq true) then - flag incl cdih end -end if - -mini powell nstep 200 end - -{*== End if statement to turn on or off water refinement ==*} -end if - -{* ======================= calculate free molecules internal energy *} - -parameter nbonds eps=1.0 end end - -igroup - interaction (not resn ANI and not resn DAN and not resn XAN and not (resn WAT or resn HOH or resn TIP*)) - (not resn ANI and not resn DAN and not resn XAN and not (resn WAT or resn HOH or resn TIP*)) weight * 1 end -end - -fix sele=(resn ANI or resn DAN or resn XAN or resn WAT or resn HOH or resn TIP* or resn DMS or resn SHA) end - -do (refx=x) (all) -do (refy=y) (all) -do (refz=z) (all) - -flag excl noe dani sani vean xrdc xpcs coll cdih zhar end -flag include bond angle dihe impr vdw elec end - -evaluate ($elec = 0.0) -evaluate ($eintfree = 0.0) -inline @RUN:calc_free-ene.cns - -fix sele=(not all) end - -! fix the shape -fix sele = (resn SHA) end - -do (x = refx) (all) -do (y = refy) (all) -do (z = refz) (all) - -{* ======================= final analysis *} - -igroup - interaction (not resn ANI and not resn DAN and not resn XAN and not (resn WAT or resn HOH or resn TIP*)) - (not resn ANI and not resn DAN and not resn XAN and not (resn WAT or resn HOH or resn TIP*)) weight * 1 end -end - -evaluate ($esolcplx = 0.0) -evaluate ($edesolv = 0.0) - -{* ===================== calculate complex internal energy *} -evaluate ($kinter = 1.0) -@RUN:scale_intra_only.cns -energy end -evaluate ($eintcplx = $bond + $angl + $impr + $dihe + $vdw + $elec) -if ($data.ncomponents = 1) then - evaluate ($eintfree = $eintcplx) -end if - -{* ===================== calculate final energies and write structure *} -if ($data.ncomponents > 1) then - evaluate ($kinter = 1.0) - @RUN:scale_inter_final.cns -else - @RUN:scale_intra_only.cns -end if - -evaluate ($cdih=0.0) -flag incl noe cdih end -if ($Data.flags.sani eq true) then - flag incl sani end -end if -if ($Data.flags.xrdc eq true) then - flag incl xrdc end -end if -if ($Data.flags.xpcs eq true) then - flag incl xpcs end -end if -if ($Data.flags.dani eq true) then - flag incl dani end -end if -if ($Data.flags.vean eq true) then - flag incl vean end -end if - -noe - scale dist $Data.unamb_cool3 - scale ambi $Data.amb_cool3 - scale hbon 0.0 - scale symm 0.0 - scale cont 0.0 -end -energy end -evaluate ($eair= $noe) -evaluate ($rms_test_noe=0.0) -evaluate ($violations_test_noe=0) -evaluate ($esym = 0.0) -evaluate ($ncs = 0.0) -evaluate ($zhar = 0.0) -if ($Data.flags.sym eq true) then - noe reset nres= 2000000 end - @RUN:symmultimer.cns - noe - scale symm $Data.ksym - end - energy end - evaluate ($esym = $noe) - if ($Data.noecv eq true) then - evaluate ($violations_test_noe=0) - evaluate ($rms_test_noe=0.0) - display Print out of cross-validated violations and rms not - display possible in combination with symmetry restraints - display CV values set therefore to 0 - end if - noe reset nres= 2000000 end - set message=normal echo=on end - !read all the experimental Data: -! @@RUN:read_noes.cns(Iteration=$Iteration; Data=$Data; count=$count) - @@RUN:read_noes.cns - if ( $log_level = "verbose" ) then - set message=normal echo=on end - else - set message=off echo=off end - end if -else - print threshold=0.3 noe - evaluate ($rms_noe=$result) - evaluate ($violations_noe=$violations) - if ($Data.noecv eq true) then - evaluate ($rms_test_noe=$test_rms) - evaluate ($violations_test_noe=$test_violations) - else - evaluate ($rms_test_noe=0.0) - evaluate ($violations_test_noe=0) - end if -end if - -if ($Data.dnarest eq true) then - @@$dna_rest_file -! @RUN:data/sequence/dna-rna_restraints.def -end if - -energy end -evaluate ($etot = $ener - $noe) -evaluate ($noe = $eair) -evaluate ($etot = $etot + $noe) -if ($data.flags.em = true) then -! @RUN:em_calc_lcc.cns(toppar=$toppar; data=$data; -! saprotocol=$saprotocol; lcc=$lcc;) - @RUN:em_calc_lcc.cns - flags exclude xref end -end if - -if ($refine.keepwater eq true) then - evaluate ($filename= "NEWIT:water/" + $file - "PREVIT:" - ".pdb" + "_h2o-all.pdb") - write coordinates sele= (all) output =$filename end -end if - -evaluate ($Data.flags.dihed = false) -evaluate ($filename= "NEWIT:water/" + $file - "PREVIT:" - ".pdb" + "w.pdb0") -@RUN:print_coorheader.cns - -do (q=1) (all) -!write coordinates sele= (not (resn WAT or resn HOH or resn TIP*)) output =$filename end -write coordinates sele= (not (resn WAT or resn HOH or resn TIP*)) output =$output_pdb_filename end - -if ($refine.keepwater eq true) then - evaluate ($filename= "NEWIT:water/" + $file - "PREVIT:" - ".pdb" + "_h2o-inter.pdb") -! write coordinates sele= (all) output =$filename end - write coordinates sele= (all) output =$output_pdb_filename end -end if - - set message=normal echo=on end - display OUTPUT: $output_pdb_filename - -stop - diff --git a/src/haddock/modules/refinement/emref/cns/flex_segment_back.cns b/src/haddock/modules/refinement/emref/cns/flex_segment_back.cns index 76f0f4213..b38f19f54 100644 --- a/src/haddock/modules/refinement/emref/cns/flex_segment_back.cns +++ b/src/haddock/modules/refinement/emref/cns/flex_segment_back.cns @@ -2,7 +2,7 @@ ! Define the semi-flexible segments (both side-chains and backbone) ! ! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * ! * All rights reserved. * ! * This code is part of the HADDOCK software and governed by its * ! * license. Please see the LICENSE file that should have been included * @@ -17,43 +17,43 @@ do (store7 = 0) (all) !first flexible segments for docking evaluate($nchain1 = 0) while ($nchain1 < $data.ncomponents) loop nloop1 - evaluate($nchain1 = $nchain1 + 1) - evaluate($nf=0) + evaluate($nchain1 = $nchain1 + 1) + evaluate($nf=0) - if ($Toppar.nseg_$nchain1 = 0) then - display NO FLEXIBLE SEGMENTS for molecule $nchain1 - else - if ($Toppar.nseg_$nchain1 < 0) then - display AUTOMATIC DEFINITION OF FLEXIBLE SEGMENTS BASED ON INTERMOLECULAR PROXIMITY FOR MOLECULE $nchain1 - inline @RUN:flexauto-neighbors.cns + if ($nseg_$nchain1 = 0) then + display NO FLEXIBLE SEGMENTS for molecule $nchain1 else - display FLEXIBLE SIDE-CHAINS SEGMENTS for molecule $nchain1 - while ($nf < $Toppar.nseg_$nchain1) loop Xflex - evaluate($nf=$nf + 1) - do (store5 = $nchain1) ( resid $Toppar.start_seg_$nchain1_$nf : $Toppar.end_seg_$nchain1_$nf - and segid $Toppar.prot_segid_$nchain1) - display FLEXIBLE SEGMENT NR $nf FROM $Toppar.start_seg_$nchain1_$nf TO $Toppar.end_seg_$nchain1_$nf - end loop Xflex + if ($nseg_$nchain1 < 0) then + display AUTOMATIC DEFINITION OF FLEXIBLE SEGMENTS BASED ON INTERMOLECULAR PROXIMITY FOR MOLECULE $nchain1 + inline @MODULE:flexauto-neighbors.cns + else + display FLEXIBLE SIDE-CHAINS SEGMENTS for molecule $nchain1 + while ($nf < $nseg_$nchain1) loop Xflex + evaluate($nf=$nf + 1) + do (store5 = $nchain1) ( resid $start_seg_$nchain1_$nf : $end_seg_$nchain1_$nf + and segid $Toppar.prot_segid_$nchain1) + display FLEXIBLE SEGMENT NR $nf FROM $start_seg_$nchain1_$nf TO $end_seg_$nchain1_$nf + end loop Xflex + end if end if - end if end loop nloop1 !then fully flexible segments for all stages evaluate($nchain1 = 0) while ($nchain1 < $data.ncomponents) loop nloop2 - evaluate($nchain1 = $nchain1 + 1) - if ($Toppar.nfle_$nchain1 = 0) then - display NO FULLY FLEXIBLE SEGMENTS for molecule $nchain1 - else - display FULLY FLEXIBLE SEGMENTS for molecule $nchain1 - evaluate($nf=0) - while ($nf < $Toppar.nfle_$nchain1) loop Xfflex - evaluate($nf=$nf + 1) - do (store5 = $nchain1) ( resid $Toppar.start_fle_$nchain1_$nf : $Toppar.end_fle_$nchain1_$nf - and segid $Toppar.prot_segid_$nchain1 ) - display FULLY FLEXIBLE SEGMENT NR $nf FROM $Toppar.start_fle_$nchain1_$nf TO $Toppar.end_fle_$nchain1_$nf - end loop Xfflex - end if + evaluate($nchain1 = $nchain1 + 1) + if ($nfle_$nchain1 = 0) then + display NO FULLY FLEXIBLE SEGMENTS for molecule $nchain1 + else + display FULLY FLEXIBLE SEGMENTS for molecule $nchain1 + evaluate($nf=0) + while ($nf < $nfle_$nchain1) loop Xfflex + evaluate($nf=$nf + 1) + do (store5 = $nchain1) ( resid $start_fle_$nchain1_$nf : $end_fle_$nchain1_$nf + and segid $Toppar.prot_segid_$nchain1 ) + display FULLY FLEXIBLE SEGMENT NR $nf FROM $start_fle_$nchain1_$nf TO $end_fle_$nchain1_$nf + end loop Xfflex + end if end loop nloop2 do (store5 = 21) (resn WAT or resn HOH or resn TIP*) @@ -62,21 +62,21 @@ evaluate ($nfletot = 0) ! check number of flexible residues per molecule evaluate($nchain1 = 0) while ($nchain1 < $data.ncomponents) loop nloop3 - evaluate($nchain1 = $nchain1 + 1) - do (store6 = 0) (all) - do (store6 = 1) (tag and (attr store5 = $nchain1)) - show sum (store6) (all) - evaluate ($numfle=$result) - do (store6 = 0) (all) - do (store6 = 1) (tag and segid $Toppar.prot_segid_$nchain1 and not (attr store5 = $nchain1)) - show sum (store6) (all) - evaluate ($numrig=$result) - do (store6 = 0) (all) - do (store6 = 1) (tag and segid $Toppar.prot_segid_$nchain1) - show sum (store6) (all) - evaluate ($numres=$result) - display FLEXIBILITY STATISTIC FOR MOLECULE $nchain1 : Nres=$numres Nrigid=$numrig Nflex=$numfle - evaluate ($nfletot = $nfletot + $numfle) + evaluate($nchain1 = $nchain1 + 1) + do (store6 = 0) (all) + do (store6 = 1) (tag and (attr store5 = $nchain1)) + show sum (store6) (all) + evaluate ($numfle=$result) + do (store6 = 0) (all) + do (store6 = 1) (tag and segid $Toppar.prot_segid_$nchain1 and not (attr store5 = $nchain1)) + show sum (store6) (all) + evaluate ($numrig=$result) + do (store6 = 0) (all) + do (store6 = 1) (tag and segid $Toppar.prot_segid_$nchain1) + show sum (store6) (all) + evaluate ($numres=$result) + display FLEXIBILITY STATISTIC FOR MOLECULE $nchain1 : Nres=$numres Nrigid=$numrig Nflex=$numfle + evaluate ($nfletot = $nfletot + $numfle) end loop nloop3 do (store1 = 0) (all) diff --git a/src/haddock/modules/refinement/emref/cns/flex_segment_side.cns b/src/haddock/modules/refinement/emref/cns/flex_segment_side.cns index 07060ac12..962c4fb04 100644 --- a/src/haddock/modules/refinement/emref/cns/flex_segment_side.cns +++ b/src/haddock/modules/refinement/emref/cns/flex_segment_side.cns @@ -1,8 +1,8 @@ ! flex_segment_side.cns -! Define semi-flexible segments (side-chains only) +! Define semi-flexible segments (side-chains only) ! ! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * ! * All rights reserved. * ! * This code is part of the HADDOCK software and governed by its * ! * license. Please see the LICENSE file that should have been included * @@ -17,48 +17,48 @@ do (store7 = 0) (all) !first flexible segments for docking evaluate($nchain1 = 0) while ($nchain1 < $data.ncomponents) loop nloop1 - evaluate($nchain1 = $nchain1 + 1) - evaluate($nf=0) - if ($Toppar.nseg_$nchain1 = 0) then - display NO FLEXIBLE SIDE-CHAINS SEGMENTS for molecule $nchain1 - else - if ($Toppar.nseg_$nchain1 < 0) then - display AUTOMATIC DEFINITION OF FLEXIBLE SEGMENTS BASED ON INTERMOLECULAR PROXIMITY FOR MOLECULE $nchain1 - inline @RUN:flexauto-neighbors.cns - do (store5 = 0) (name CA or name BB or name C or name N or name O) + evaluate($nchain1 = $nchain1 + 1) + evaluate($nf=0) + if ($nseg_$nchain1 = 0) then + display NO FLEXIBLE SIDE-CHAINS SEGMENTS for molecule $nchain1 else - display FLEXIBLE SIDE-CHAINS SEGMENTS for molecule $nchain1 - while ($nf < $Toppar.nseg_$nchain1) loop Xflex - evaluate($nf=$nf + 1) - do (store5 = $nchain1) ( resid $Toppar.start_seg_$nchain1_$nf : $Toppar.end_seg_$nchain1_$nf - and segid $Toppar.prot_segid_$nchain1 - and not(name CA or name BB or name C or name N or name O) ) - do (store7 = $nchain1) ( resid $Toppar.start_seg_$nchain1_$nf : $Toppar.end_seg_$nchain1_$nf - and segid $Toppar.prot_segid_$nchain1) - display FLEXIBLE SIDE-CHAINS SEGMENT NR $nf FROM $Toppar.start_seg_$nchain1_$nf TO $Toppar.end_seg_$nchain1_$nf - end loop Xflex + if ($nseg_$nchain1 < 0) then + display AUTOMATIC DEFINITION OF FLEXIBLE SEGMENTS BASED ON INTERMOLECULAR PROXIMITY FOR MOLECULE $nchain1 + inline @MODULE:flexauto-neighbors.cns + do (store5 = 0) (name CA or name BB or name C or name N or name O) + else + display FLEXIBLE SIDE-CHAINS SEGMENTS for molecule $nchain1 + while ($nf < $nseg_$nchain1) loop Xflex + evaluate($nf=$nf + 1) + do (store5 = $nchain1) ( resid $start_seg_$nchain1_$nf : $end_seg_$nchain1_$nf + and segid $Toppar.prot_segid_$nchain1 + and not(name CA or name BB or name C or name N or name O) ) + do (store7 = $nchain1) ( resid $start_seg_$nchain1_$nf : $end_seg_$nchain1_$nf + and segid $Toppar.prot_segid_$nchain1) + display FLEXIBLE SIDE-CHAINS SEGMENT NR $nf FROM $start_seg_$nchain1_$nf TO $end_seg_$nchain1_$nf + end loop Xflex + end if end if - end if end loop nloop1 !then fully flexible segments for all stages evaluate($nchain1 = 0) while ($nchain1 < $data.ncomponents) loop nloop2 - evaluate($nchain1 = $nchain1 + 1) - if ($Toppar.nfle_$nchain1 = 0) then - display NO FULLY FLEXIBLE SEGMENTS for molecule $nchain1 - else - display FULLY FLEXIBLE SEGMENTS for molecule $nchain1 - evaluate($nf=0) - while ($nf < $Toppar.nfle_$nchain1) loop Xfflex - evaluate($nf=$nf + 1) - do (store5 = $nchain1) ( resid $Toppar.start_fle_$nchain1_$nf : $Toppar.end_fle_$nchain1_$nf - and segid $Toppar.prot_segid_$nchain1) - do (store7 = $nchain1) ( resid $Toppar.start_fle_$nchain1_$nf : $Toppar.end_fle_$nchain1_$nf - and segid $Toppar.prot_segid_$nchain1) - display FULLY FLEXIBLE SEGMENT NR $nf FROM $Toppar.start_fle_$nchain1_$nf TO $Toppar.end_fle_$nchain1_$nf - end loop Xfflex - end if + evaluate($nchain1 = $nchain1 + 1) + if ($nfle_$nchain1 = 0) then + display NO FULLY FLEXIBLE SEGMENTS for molecule $nchain1 + else + display FULLY FLEXIBLE SEGMENTS for molecule $nchain1 + evaluate($nf=0) + while ($nf < $nfle_$nchain1) loop Xfflex + evaluate($nf=$nf + 1) + do (store5 = $nchain1) ( resid $start_fle_$nchain1_$nf : $end_fle_$nchain1_$nf + and segid $Toppar.prot_segid_$nchain1) + do (store7 = $nchain1) ( resid $start_fle_$nchain1_$nf : $end_fle_$nchain1_$nf + and segid $Toppar.prot_segid_$nchain1) + display FULLY FLEXIBLE SEGMENT NR $nf FROM $start_fle_$nchain1_$nf TO $end_fle_$nchain1_$nf + end loop Xfflex + end if end loop nloop2 do (store5 = 21) (resn WAT or resn HOH or resn TIP*) @@ -67,21 +67,21 @@ evaluate ($nfletot = 0) ! check number of flexible residues per molecule evaluate($nchain1 = 0) while ($nchain1 < $data.ncomponents) loop nloop3 - evaluate($nchain1 = $nchain1 + 1) - do (store6 = 0) (all) - do (store6 = 1) (tag and (attr store7 = $nchain1)) - show sum (store6) (all) - evaluate ($numfle=$result) - do (store6 = 0) (all) - do (store6 = 1) (tag and segid $Toppar.prot_segid_$nchain1 and not (attr store7 = $nchain1)) - show sum (store6) (all) - evaluate ($numrig=$result) - do (store6 = 0) (all) - do (store6 = 1) (tag and segid $Toppar.prot_segid_$nchain1) - show sum (store6) (all) - evaluate ($numres=$result) - display FLEXIBILITY STATISTIC FOR MOLECULE $nchain1 : Nres=$numres Nrigid=$numrig Nflex=$numfle - evaluate ($nfletot = $nfletot + $numfle) + evaluate($nchain1 = $nchain1 + 1) + do (store6 = 0) (all) + do (store6 = 1) (tag and (attr store7 = $nchain1)) + show sum (store6) (all) + evaluate ($numfle=$result) + do (store6 = 0) (all) + do (store6 = 1) (tag and segid $Toppar.prot_segid_$nchain1 and not (attr store7 = $nchain1)) + show sum (store6) (all) + evaluate ($numrig=$result) + do (store6 = 0) (all) + do (store6 = 1) (tag and segid $Toppar.prot_segid_$nchain1) + show sum (store6) (all) + evaluate ($numres=$result) + display FLEXIBILITY STATISTIC FOR MOLECULE $nchain1 : Nres=$numres Nrigid=$numrig Nflex=$numfle + evaluate ($nfletot = $nfletot + $numfle) end loop nloop3 do (store1 = 0) (all) diff --git a/src/haddock/modules/refinement/emref/cns/flexauto-neighbors.cns b/src/haddock/modules/refinement/emref/cns/flexauto-neighbors.cns index 81b25609e..cb6b89ec5 100644 --- a/src/haddock/modules/refinement/emref/cns/flexauto-neighbors.cns +++ b/src/haddock/modules/refinement/emref/cns/flexauto-neighbors.cns @@ -3,7 +3,7 @@ ! including neighboring residues of residues making contacts ! ! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * ! * All rights reserved. * ! * This code is part of the HADDOCK software and governed by its * ! * license. Please see the LICENSE file that should have been included * @@ -24,10 +24,7 @@ for $id in id (tag and attr store5 >0 and not ((resn WAT or resn HOH or resn TIP evaluate ($inres = decode($result)) evaluate ($preres = $inres) evaluate ($nexres = $inres) - if ($iteration = 1) then - evaluate ($preres = $preres - 1) -! evaluate ($nexres = $nexres + 1) - end if + evaluate ($preres = $preres - 1) do (store6 = $nchain1) (resid $preres and segid $Toppar.prot_segid_$nchain1) do (store6 = $nchain1) (resid $nexres and segid $Toppar.prot_segid_$nchain1) end loop flexres1 diff --git a/src/haddock/modules/refinement/emref/cns/generate_water.cns b/src/haddock/modules/refinement/emref/cns/generate_water.cns deleted file mode 100644 index a40d33856..000000000 --- a/src/haddock/modules/refinement/emref/cns/generate_water.cns +++ /dev/null @@ -1,129 +0,0 @@ -! generate_water.cns -! Generate a water solvent layer around the molecule -! -! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * -! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. * -! * All rights reserved. * -! * This code is part of the HADDOCK software and governed by its * -! * license. Please see the LICENSE file that should have been included * -! * as part of this package. * -! *********************************************************************** -! - -eval ($boxlength = 18.856) ! length of Brooks' water box -eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) -if ($iteration = 2) then - eval ($pw_dist = 2.4) ! mini. initial water-protein distance (heavy atoms) -else - eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) -end if -eval ($water_diam = 2.4) ! diameter of water molecule -eval ($dyncount = 21) ! for water segid (max number of molecules + 1) - -eval ($water = "WA" + encode($dyncount)) - -!-------------------------------------------------- -! read in the same box of water several times, and move it around -! so as to cover all the space around the site of interest. -! take into account box offset - -show max (x) ((not (resn WAT or resn HOH or resn TIP*)) and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) -evaluate ($xmax = $result) -show min (x) ((not (resn WAT or resn HOH or resn TIP*)) and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) -evaluate ($xmin = $result) - -show max (y) ((not (resn WAT or resn HOH or resn TIP*)) and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) -evaluate ($ymax = $result) -show min (y) ((not (resn WAT or resn HOH or resn TIP*)) and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) -evaluate ($ymin = $result) - -show max (z) ((not (resn WAT or resn HOH or resn TIP*)) and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) -evaluate ($zmax = $result) -show min (z) ((not (resn WAT or resn HOH or resn TIP*)) and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) -evaluate ($zmin = $result) - - -! loop over several iterations of water filling and dynamics - - -!-------------------------------------------------- -! read in the same box of water several times, and move it around -! so as to cover all the space around the site of interest. -! take into account box offset - - -! determine how many boxes are necessary in each dimension -eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) -eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) -eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) - -eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) -eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) -eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) - -eval ($xcount=0) -eval ($xtrans = $xmin - $thickness - $water_diam - $boxlength/2 ) -while ($xtrans < $xmtran) loop wat1 - eval ($xcount=$xcount+1) - eval ($xtrans = $xtrans + $boxlength) - - eval ($ycount=0) - eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) - while ($ytrans < $ymtran) loop wat2 - eval ($ycount=$ycount+1) - eval ($ytrans = $ytrans + $boxlength) - - eval ($zcount=0) - eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) - while ($ztrans < $zmtran) loop wat3 - eval ($zcount=$zcount+1) - eval ($ztrans = $ztrans + $boxlength) - - - segment - name=" " - chain -! coordinates @@RUN:boxtyp20.pdb - coor @@$boxtyp20 - end - end -! coor @@RUN:boxtyp20.pdb - coor @@$boxtyp20 - do (segid=W000) (segid " ") - coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end - - ! all new water oxygens - ident (store1) (segid W000 and name oh2) - ! all new water oxygens close to a protein heavy atom - ident (store2) (store1 and (not (resn WAT or resn HOH or resn TIP* or resn ANI or resn DAN or resn XAN or resn DUM or resn SHA or hydro)) around $pw_dist) - ! all new water oxygens close to old water oxygens - ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) - ! all new water oxygens further than thickness away from a protein heavy atom - ident (store4) (store1 and not (not (resn WAT or resn HOH or resn TIP* or resn ANI or resn DAN or resn XAN or resn DUM or resn SHA or hydro)) around $thickness) - delete sele= (byres (store2 or store3 or store4)) end - - - ! give waters unique segid name - eval ($segid= "W" - + encode($xcount) + encode($ycount) + encode($zcount)) - do (segid = $segid) (segid W000) - - end loop wat3 - end loop wat2 -end loop wat1 - -! now, give waters a unique resid so that we get the segid to play around with -ident (store1) (all) -show min (store1) (segid w*) -do (store1 = store1 - $result + 1) (segid w*) -do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) -do (segid = $water) (segid w* and not segid wat#) - -! shave off any waters that left -delete sele= (byres (name oh2 and segid W* and not (not (resn WAT or resn HOH or resn TIP* or resn ANI or resn DAN or resn XAN or resn DUM or resn SHA or hydro)) around $thickness)) end - -{* write out initial coordinates just for testing *} -! evaluate ($filename=$Filenames.fileroot+ encode($count)+ "wini.pdb") -! write coordinates sele= (all) output =$filename end - diff --git a/src/haddock/modules/refinement/emref/cns/initialize.cns b/src/haddock/modules/refinement/emref/cns/initialize.cns deleted file mode 100644 index d31c31407..000000000 --- a/src/haddock/modules/refinement/emref/cns/initialize.cns +++ /dev/null @@ -1,16 +0,0 @@ -! initialize.cns -! Iteration initialization -! -! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * -! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. * -! * All rights reserved. * -! * This code is part of the HADDOCK software and governed by its * -! * license. Please see the LICENSE file that should have been included * -! * as part of this package. * -! *********************************************************************** -! - -module (iteration;) -evaluate (&iteration = "") - diff --git a/src/haddock/modules/refinement/emref/cns/mini_tensor.cns b/src/haddock/modules/refinement/emref/cns/mini_tensor.cns deleted file mode 100644 index 1aaf31fe6..000000000 --- a/src/haddock/modules/refinement/emref/cns/mini_tensor.cns +++ /dev/null @@ -1,134 +0,0 @@ -! mini_tensor.cns -! Optimize the RDC tensor orientation -! -! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * -! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. * -! * All rights reserved. * -! * This code is part of the HADDOCK software and governed by its * -! * license. Please see the LICENSE file that should have been included * -! * as part of this package. * -! *********************************************************************** -! -{* Optimize tensor orientation *} - -{* first randomize the tensor orientation because of some CNS problems *} -{* possible resulting in infinite gradient and a failure of the EM *} - -eval ($erdc = 999999999.0) -eval ($ncount = 0) -while ($ncount < 4) loop trial - eval ($ncount = $ncount + 1) - do (xcomp = x) (resn ANI) - do (ycomp = y) (resn ANI) - do (zcomp = z) (resn ANI) - - !random rotation of tensor - - show aver (x) (resn ANI) - evaluate ($xc = $result) - show aver (y) (resn ANI) - evaluate ($yc = $result) - show aver (z) (resn ANI) - evaluate ($zc = $result) - - evaluate ($xr = ran ()) - {* rotate around z axis *} - evaluate ($xr = $xr * 360) - evaluate ($x1 = cos($xr)) - evaluate ($x2 = -sin($xr)) - evaluate ($x3 = 0 ) - evaluate ($y1 = sin($xr)) - evaluate ($y2 = cos($xr)) - evaluate ($y3 = 0 ) - evaluate ($z1 = 0 ) - evaluate ($z2 = 0 ) - evaluate ($z3 = 1 ) - coor - center=($xc $yc $zc) - rotate matrix=($x1 $x2 $x3) ($y1 $y2 $y3) ($z1 $z2 $z3) - sele=(resn ANI) - end - - {* rotate around x axis *} - evaluate ($xr = ran ()) - evaluate ($xr = $xr * 360) - evaluate ($x1 = 1 ) - evaluate ($x2 = 0 ) - evaluate ($x3 = 0 ) - evaluate ($y1 = 0 ) - evaluate ($y2 = cos($xr)) - evaluate ($y3 = -sin($xr)) - evaluate ($z1 = 0 ) - evaluate ($z2 = sin($xr)) - evaluate ($z3 = cos($xr)) - coor - center=($xc $yc $zc) - rotate matrix=($x1 $x2 $x3) ($y1 $y2 $y3) ($z1 $z2 $z3) - sele=(resn ANI) - end - {* rotate around y axis *} - evaluate ($xr = ran ()) - evaluate ($xr = $xr * 360) - evaluate ($x1 = cos($xr)) - evaluate ($x2 = 0 ) - evaluate ($x3 = -sin($xr)) - evaluate ($y1 = 0 ) - evaluate ($y2 = 1 ) - evaluate ($y3 = 0 ) - evaluate ($z1 = sin($xr)) - evaluate ($z2 = 0 ) - evaluate ($z3 = cos($xr)) - coor - center=($xc $yc $zc) - rotate matrix=($x1 $x2 $x3) ($y1 $y2 $y3) ($z1 $z2 $z3) - sele=(resn ANI) - end - - energy end - - if ($ncount = 1) then - eval ($erdc=$sani) - end if - if ($sani < $erdc) then - eval ($erdc=$sani) - do (xcomp = x) (resn ANI) - do (ycomp = y) (resn ANI) - do (zcomp = z) (resn ANI) - else - do (x = xcomp) (resn ANI) - do (y = ycomp) (resn ANI) - do (z = zcomp) (resn ANI) - end if - -end loop trial - -fix sele=(not all) end -fix sele=(name OO) end -minimize rigid - group (not resn ANI) - translation=false - for $id in id (resn ANI and name OO) loop miniani - group (byres(id $id)) - translation=false - end loop miniani - translation=false - nstep 500 - nprint 10 -end -minimize rigid - eval($nchain1= 1) - while ($nchain1 <= $data.ncomponents) loop cloop1 - group (segid $Toppar.prot_segid_$nchain1) - translation=false - eval($nchain1 = $nchain1 + 1) - end loop cloop1 - for $id in id (resn ANI and name OO) loop miniani - group (byres(id $id)) - translation=false - end loop miniani - translation=false - nstep 500 - nprint 10 -end - diff --git a/src/haddock/modules/refinement/emref/cns/mini_tensor_dani.cns b/src/haddock/modules/refinement/emref/cns/mini_tensor_dani.cns deleted file mode 100644 index 95f5fb9fd..000000000 --- a/src/haddock/modules/refinement/emref/cns/mini_tensor_dani.cns +++ /dev/null @@ -1,134 +0,0 @@ -! mini_tensor_dani.cns -! Optimize the tensor orientation for diffusion anisotropy restraints -! -! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * -! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. * -! * All rights reserved. * -! * This code is part of the HADDOCK software and governed by its * -! * license. Please see the LICENSE file that should have been included * -! * as part of this package. * -! *********************************************************************** -! -{* Optimize tensor orientation *} -{* ADJ van Dijk*} -!{* copied from mini_tensor.cns *} - -{* first randomize the tensor orientation because of some CNS problems *} -{* possible resulting in infinite gradient and a failure of the EM *} - -eval ($edani = 999999999.0) -eval ($ncount = 0) -while ($ncount < 4) loop trial - eval ($ncount = $ncount + 1) - do (xcomp = x) (resn DAN) - do (ycomp = y) (resn DAN) - do (zcomp = z) (resn DAN) - - !random rotation of tensor - - show aver (x) (resn DAN) - evaluate ($xc = $result) - show aver (y) (resn DAN) - evaluate ($yc = $result) - show aver (z) (resn DAN) - evaluate ($zc = $result) - - evaluate ($xr = ran ()) - {* rotate around z axis *} - evaluate ($xr = $xr * 360) - evaluate ($x1 = cos($xr)) - evaluate ($x2 = -sin($xr)) - evaluate ($x3 = 0 ) - evaluate ($y1 = sin($xr)) - evaluate ($y2 = cos($xr)) - evaluate ($y3 = 0 ) - evaluate ($z1 = 0 ) - evaluate ($z2 = 0 ) - evaluate ($z3 = 1 ) - coor - center=($xc $yc $zc) - rotate matrix=($x1 $x2 $x3) ($y1 $y2 $y3) ($z1 $z2 $z3) - sele=(resn DAN) - end - - {* rotate around x axis *} - evaluate ($xr = ran ()) - evaluate ($xr = $xr * 360) - evaluate ($x1 = 1 ) - evaluate ($x2 = 0 ) - evaluate ($x3 = 0 ) - evaluate ($y1 = 0 ) - evaluate ($y2 = cos($xr)) - evaluate ($y3 = -sin($xr)) - evaluate ($z1 = 0 ) - evaluate ($z2 = sin($xr)) - evaluate ($z3 = cos($xr)) - coor - center=($xc $yc $zc) - rotate matrix=($x1 $x2 $x3) ($y1 $y2 $y3) ($z1 $z2 $z3) - sele=(resn DAN) - end - {* rotate around y axis *} - evaluate ($xr = ran ()) - evaluate ($xr = $xr * 360) - evaluate ($x1 = cos($xr)) - evaluate ($x2 = 0 ) - evaluate ($x3 = -sin($xr)) - evaluate ($y1 = 0 ) - evaluate ($y2 = 1 ) - evaluate ($y3 = 0 ) - evaluate ($z1 = sin($xr)) - evaluate ($z2 = 0 ) - evaluate ($z3 = cos($xr)) - coor - center=($xc $yc $zc) - rotate matrix=($x1 $x2 $x3) ($y1 $y2 $y3) ($z1 $z2 $z3) - sele=(resn DAN) - end - - energy end - - if ($ncount = 1) then - eval ($edani=$dani) - end if - if ($dani < $edani) then - eval ($edani=$dani) - do (xcomp = x) (resn DAN) - do (ycomp = y) (resn DAN) - do (zcomp = z) (resn DAN) - else - do (x = xcomp) (resn DAN) - do (y = ycomp) (resn DAN) - do (z = zcomp) (resn DAN) - end if - -end loop trial - -fix sele=(not all) end -fix sele=(name OO) end -minimize rigid - group (not resn DAN) - translation=false - for $id in id (resn DAN and name OO) loop minidan - group (byres(id $id)) - translation=false - end loop minidan - nstep 500 - nprint 10 -end -minimize rigid - eval($nchain1= 1) - while ($nchain1 <= $data.ncomponents) loop cloop1 - group (segid $Toppar.prot_segid_$nchain1) - eval($nchain1 = $nchain1 + 1) - translation=false - end loop cloop1 - for $id in id (resn DAN and name OO) loop minidan - group (byres(id $id)) - translation=false - end loop minidan - nstep 500 - nprint 10 -end - diff --git a/src/haddock/modules/refinement/emref/cns/mini_tensor_para.cns b/src/haddock/modules/refinement/emref/cns/mini_tensor_para.cns deleted file mode 100644 index f88970f7c..000000000 --- a/src/haddock/modules/refinement/emref/cns/mini_tensor_para.cns +++ /dev/null @@ -1,143 +0,0 @@ -! mini_tensor_para.cns -! Optimize the tensor orientation for PCS restraints -! -! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * -! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. * -! * All rights reserved. * -! * This code is part of the HADDOCK software and governed by its * -! * license. Please see the LICENSE file that should have been included * -! * as part of this package. * -! *********************************************************************** -! -!set message on echo on end - -!display STARTing mini_tensor_para.cns - -!write coordinates sele=(resn XAN) output="trial.pdb" end - - -{* minimize tensor position *} -display STARTing minimization of OO-LA distance - -!flag excl * include noe end -flag excl xpcs include noe end -fix sele=(not resn XAN) end - - -igroup - interaction (not all) (not all) -end - - -minimize rigid - group (resname XAN) - translation=true - nstep 1000 - tole 0.1 - nprint 10 -end - -!write coordinates sele=(resn XAN) output="position.pdb" end - -display ENDing minimization of OO-LA distance - -display STARTing minimization of orientation - -{* minimize tensor orientation *} - -evaluate ($protocol = 0) - - -if ($protocol = 0) then {* powell minimization protocol together *} - - display protocol 0 -! flag excl * include noe xpcs bond end - flag include noe xpcs bond end - - igroup - interaction (not all) (not all) - interaction ( resn XAN ) ( resn XAN ) weight * 0 bond 1.0 end - end - - fix sele=(not (resn XAN)) end - - minimize powell - nstep=5000 - drop=10 - nprint=10 - tolgradient=0.01 - end -elseif ($protocol = 1) then {* powell minimization protocol *} - - display protocol 1 - flag excl * include noe xpcs bond end - - for $id in id (resn XAN and name OO) loop miniani - igroup - interaction (not all) (not all) - interaction ( (byres(id $id)) ) ( (byres(id $id)) ) weight * 0 bond 1.0 end - end - - fix sele=(not ( (byres(id $id)) )) end - - minimize powell - nstep=500 - drop=10 - nprint=10 - tolgradient=0.01 - end - end loop miniani - -elseif ($protocol = 4) then {* powell minimization protocol simultaneously *} - - display protocol 4 - flag excl * include noe xpcs end - - fix sele=(not ( resname XAN )) end - - minimize powell - nstep=5000 - drop=10 - nprint=10 - tolgradient=0.01 - end - -elseif ($protocol = 2) then {* rigid body minimization protocol *} - - display protocol 2 - flag excl * include noe xpcs end - for $id in id (resn XAN and name OO) loop miniani - minimize rigid - group (byres(id $id)) - translation=true - nstep 500 - nprint 10 - drop=10 - end - end loop miniani - -elseif ($protocol = 3) then {* original rigid body minimization protocol *} - display protocol 3 - flag excl * include noe xpcs end - fix sele=(not resname XAN) end - minimize rigid - group (not resname XAN) - translation=true - for $id in id (resn XAN and name OO) loop miniani - group (byres(id $id)) - translation=true - end loop miniani - translation=true - nstep 5000 - - nprint 10 - end - display XPCS_ENERGY $xpcs - fix sele=(not all) end - -end if - -fix sele=(not all) end - -display ENDing minimization of orientation diff --git a/src/haddock/modules/refinement/emref/cns/print_coorheader.cns b/src/haddock/modules/refinement/emref/cns/print_coorheader.cns old mode 100755 new mode 100644 index d8e1a32c8..c06000b73 --- a/src/haddock/modules/refinement/emref/cns/print_coorheader.cns +++ b/src/haddock/modules/refinement/emref/cns/print_coorheader.cns @@ -2,7 +2,7 @@ ! Generate the coordinate header (REMARKS) ! ! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * ! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. * ! * All rights reserved. * ! * This code is part of the HADDOCK software and governed by its * @@ -41,17 +41,17 @@ evaluate($xpcsall=$xpcs) evaluate($daniall=$dani) if ($Data.flags.sym eq true) then - evaluate ($result=0) - evaluate ($violations=0) - print threshold=0.3 noe - evaluate ($rms_noe=$result) - evaluate ($violations_noe=$violations) + evaluate ($result=0) + evaluate ($violations=0) + print threshold=0.3 noe + evaluate ($rms_noe=$result) + evaluate ($violations_noe=$violations) end if if ($Data.noecv eq false) then - evaluate ($violations_test_noe= 0) - evaluate ($rms_test_noe = 0) - evaluate ($npart = 0) + evaluate ($violations_test_noe= 0) + evaluate ($rms_test_noe = 0) + evaluate ($npart = 0) end if evaluate ($result=0) @@ -79,17 +79,17 @@ evaluate ($violations_coup = 0) evaluate( $rms_sani = 0) evaluate( $violations_sani = 0) if ($Data.flags.sani eq TRUE) then - sani print threshold = 0.20 class rd* end - evaluate( $rms_sani = $result) - evaluate( $violations_sani = $violations) + sani print threshold = 0.20 class rd* end + evaluate( $rms_sani = $result) + evaluate( $violations_sani = $violations) end if evaluate( $rms_xrdc = 0) evaluate( $violations_xrdc = 0) if ($Data.flags.xrdc eq TRUE) then - xrdc print threshold = 0.2 class xr* end - evaluate( $rms_xrdc = $result) - evaluate( $violations_xrdc = $violations) + xrdc print threshold = 0.2 class xr* end + evaluate( $rms_xrdc = $result) + evaluate( $violations_xrdc = $violations) end if evaluate( $violations_sani = $violations_sani + $violations_xrdc) @@ -98,44 +98,44 @@ evaluate( $rms_sani = $rms_sani + $rms_xrdc) evaluate( $rms_xpcs = 0) evaluate( $violations_xpcs = 0) if ($Data.flags.xpcs eq TRUE) then - xpcs print threshold = 0.2 class pc* end - evaluate( $rms_xpcs = $result) - evaluate( $violations_xpcs = $violations) + xpcs print threshold = 0.2 class pc* end + evaluate( $rms_xpcs = $result) + evaluate( $violations_xpcs = $violations) end if evaluate( $rms_vean = 0) evaluate( $violations_vean = 0) if ($Data.flags.vean eq TRUE) then - vean print threshold = 5.00 class ve* end - evaluate( $rms_vean = $result) - evaluate( $violations_vean = $violations) + vean print threshold = 5.00 class ve* end + evaluate( $rms_vean = $result) + evaluate( $violations_vean = $violations) end if evaluate( $rms_dani = 0) evaluate( $violations_dani = 0) if ($Data.flags.dani eq TRUE) then - dani print threshold = 0.20 class da* end - evaluate( $rms_dani = $result) - evaluate( $violations_dani = $violations) + dani print threshold = 0.20 class da* end + evaluate( $rms_dani = $result) + evaluate( $violations_dani = $violations) end if {====>} {* define ASA-based solvation parameters *} -inline @RUN:def_solv_param.cns +inline @MODULE:def_solv_param.cns {====>} {* buried surface area and desolvation*} evaluate ($nchain1 = 0) evaluate ($saafree = 0) evaluate ($esolfree = 0) while ($nchain1 < $data.ncomponents) loop nloop1 - evaluate ($nchain1 = $nchain1 + 1) - {====>} {* buried surface area and desolvation*} - do (rmsd = 0) (all) - surface mode=access accu=0.075 rh2o=1.4 sele=(segid $Toppar.prot_segid_$nchain1 and not (resn WAT or resn HOH or resn TIP* or resn DMS or resn SHA)) end - show sum (rmsd) (segid $Toppar.prot_segid_$nchain1 and not (resn WAT or resn HOH or resn TIP* or resn DMS or resn SHA)) - evaluate ($saafree = $saafree + $result) - do (store2 = rmsd * store1) (segid $Toppar.prot_segid_$nchain1 and not (resn WAT or resn HOH or resn TIP* or resn DMS or resn SHA)) - show sum (store2) (segid $Toppar.prot_segid_$nchain1 and not (resn WAT or resn HOH or resn TIP* or resn DMS or resn SHA)) - evaluate ($esolfree = $esolfree + $result) + evaluate ($nchain1 = $nchain1 + 1) + {====>} {* buried surface area and desolvation*} + do (rmsd = 0) (all) + surface mode=access accu=0.075 rh2o=1.4 sele=(segid $Toppar.prot_segid_$nchain1 and not (resn WAT or resn HOH or resn TIP* or resn DMS or resn SHA)) end + show sum (rmsd) (segid $Toppar.prot_segid_$nchain1 and not (resn WAT or resn HOH or resn TIP* or resn DMS or resn SHA)) + evaluate ($saafree = $saafree + $result) + do (store2 = rmsd * store1) (segid $Toppar.prot_segid_$nchain1 and not (resn WAT or resn HOH or resn TIP* or resn DMS or resn SHA)) + show sum (store2) (segid $Toppar.prot_segid_$nchain1 and not (resn WAT or resn HOH or resn TIP* or resn DMS or resn SHA)) + evaluate ($esolfree = $esolfree + $result) end loop nloop1 do (rmsd = 0) (all) @@ -148,123 +148,114 @@ show sum (store2) (not (resn WAT or resn HOH or resn TIP* or resn DMS or resn SH evaluate ($esolcplx = $result) evaluate ($saburied = $saafree - $satot) if ($saburied < 0) then - evaluate ($saburied = -999999) + evaluate ($saburied = -999999) end if evaluate ($edesolv = $esolcplx - $esolfree) evaluate ($dhbinding = $edesolv + $eintcplx - $eintfree + $elecall + $vdwall) -if ($data.ncomponents = 1) then - evaluate ($saburied = 0) - evaluate ($edesolv = 0) - evaluate ($dhbinding = 0) +evaluate ($nshape = 0) +evaluate ($ncount = 0) +while ($ncount < $data.ncomponents) loop shape + evaluate ($ncount = $ncount + 1) + if ($Toppar.shape_$ncount eq true) then + evaluate ($nshape = $nshape + 1) + end if +end loop shape + +evaluate ($nonshape = $Data.ncomponents - $nshape) + +if ($nonshape = 1) then + evaluate ($saburied = 0) + evaluate ($edesolv = 0) + evaluate ($dhbinding = 0) + evaluate ($eintfree = $eintcplx) end if if ($Data.flags.sym eq true) then - evaluate ($enerall = $enerall + $esym) + evaluate ($enerall = $enerall + $esym) end if if ($Data.flags.ncs eq true) then - evaluate ($enerall = $enerall + $ncs) + evaluate ($enerall = $enerall + $ncs) end if evaluate ($procwat = false) if ($refine.keepwater eq true) then - evaluate ($procwat = true) -end if -if ($data.waterdock eq true) then - evaluate ($procwat = true) -end if + evaluate ($procwat = true) +end if if ($procwat eq true) then - if ($iteration eq 2) then - do (store3 = 0) (all) + ident (store3) (not all) + flag exclude * include vdw elec end + eval($nchain1 = 0) + while ($nchain1 < $data.ncomponents) loop nloop1 - eval($nchain1 = $nchain1 + 1) - eval($nchain2 = $nchain1) - while ($nchain2 < $data.ncomponents) loop nloop2 - eval($nchain2 = $nchain2 + 1) - do (store3 = 1) (byres ((resn WAT or resn HOH or resn TIP* or resn DMS) and (segid $Toppar.prot_segid_$nchain1) around 3.5 - and (segid $Toppar.prot_segid_$nchain2) around 3.5)) - end loop nloop2 - end loop nloop1 - dele sele=(attr store3=0 and (resn DMS or resn WAT or resn HOH or resn TIP*)) end - end if - if ($iteration ne 0) then - ident (store3) (not all) - end if - flag exclude * include vdw elec end + eval($nchain1 = $nchain1 + 1) - eval($nchain1 = 0) + igroup + interaction (segid $Toppar.prot_segid_$nchain1) ((resn WAT or resn HOH or resn TIP* or resn DMS) and not store3) weight * 1.0 end + interaction (not segid $Toppar.prot_segid_$nchain1) (resn WAT or resn HOH or resn TIP* or resn DMS) weight * 0.0 end + interaction (segid $Toppar.prot_segid_$nchain1) (not ((resn WAT or resn HOH or resn TIP* or resn DMS) and store3)) weight * 0.0 end + end + energy end + evaluate ($ener_water_$nchain1 = $ener) + evaluate ($enerall = $enerall + $ener) + evaluate ($vdw_water_$nchain1 = $vdw) + evaluate ($elec_water_$nchain1 = $elec) + + end loop nloop1 + if ($data.ncomponents > 1) then + eval($nchain1 = $data.ncomponents) + while ($nchain1 < $data.ncomponents) loop nloop1 + eval($nchain1 = $nchain1 + 1) + evaluate ($ener_water_$nchain1 = 0.0) + evaluate ($vdw_water_$nchain1 = 0.0) + evaluate ($elec_water_$nchain1 = 0.0) + end loop nloop1 + end if - while ($nchain1 < $data.ncomponents) loop nloop1 - eval($nchain1 = $nchain1 + 1) + eval($nchain1 = 0) igroup - interaction (segid $Toppar.prot_segid_$nchain1) ((resn WAT or resn HOH or resn TIP* or resn DMS) and not store3) weight * 1.0 end - interaction (not segid $Toppar.prot_segid_$nchain1) (resn WAT or resn HOH or resn TIP* or resn DMS) weight * 0.0 end - interaction (segid $Toppar.prot_segid_$nchain1) (not ((resn WAT or resn HOH or resn TIP* or resn DMS) and store3)) weight * 0.0 end + while ($nchain1 < $data.ncomponents) loop nloop2 + eval($nchain1 = $nchain1 + 1) + interaction (segid $Toppar.prot_segid_$nchain1) (all) weight * 0.0 end + end loop nloop2 + interaction ((resn WAT or resn HOH or resn TIP* or resn DMS) and not store3) + ((resn WAT or resn HOH or resn TIP* or resn DMS) and not store3) weight * 1.0 end + interaction (store3) (store3) weight * 0.0 end + interaction (resn SHA) (not resn SHA) weight * 0.0 end + interaction (resn SHA) (resn SHA) weight * 0.0 end end energy end - evaluate ($ener_water_$nchain1 = $ener) + evaluate ($ener_water_water = $ener) evaluate ($enerall = $enerall + $ener) - evaluate ($vdw_water_$nchain1 = $vdw) - evaluate ($elec_water_$nchain1 = $elec) - - end loop nloop1 - if ($data.ncomponents > 1) then - eval($nchain1 = $data.ncomponents) - while ($nchain1 < $data.ncomponents) loop nloop1 - eval($nchain1 = $nchain1 + 1) - evaluate ($ener_water_$nchain1 = 0.0) - evaluate ($vdw_water_$nchain1 = 0.0) - evaluate ($elec_water_$nchain1 = 0.0) - end loop nloop1 - end if - - eval($nchain1 = 0) - - igroup - while ($nchain1 < $data.ncomponents) loop nloop2 - eval($nchain1 = $nchain1 + 1) - interaction (segid $Toppar.prot_segid_$nchain1) (all) weight * 0.0 end - end loop nloop2 - interaction ((resn WAT or resn HOH or resn TIP* or resn DMS) and not store3) - ((resn WAT or resn HOH or resn TIP* or resn DMS) and not store3) weight * 1.0 end - interaction (store3) (store3) weight * 0.0 end - interaction (resn SHA) (not resn SHA) weight * 0.0 end - interaction (resn SHA) (resn SHA) weight * 0.0 end - end - energy end - evaluate ($ener_water_water = $ener) - evaluate ($enerall = $enerall + $ener) - evaluate ($vdw_water_water = $vdw) - evaluate ($elec_water_water = $elec) + evaluate ($vdw_water_water = $vdw) + evaluate ($elec_water_water = $elec) else - eval($nchain1 = 0) + eval($nchain1 = 0) - while ($nchain1 < $data.ncomponents ) loop nloop1 - eval($nchain1 = $nchain1 + 1) - evaluate ($ener_water_$nchain1 = 0.0) - evaluate ($vdw_water_$nchain1 = 0.0) - evaluate ($elec_water_$nchain1 = 0.0) - end loop nloop1 - evaluate ($ener_water_water = 0.0) - evaluate ($vdw_water_water = 0.0) - evaluate ($elec_water_water = 0.0) + while ($nchain1 < $data.ncomponents ) loop nloop1 + eval($nchain1 = $nchain1 + 1) + evaluate ($ener_water_$nchain1 = 0.0) + evaluate ($vdw_water_$nchain1 = 0.0) + evaluate ($elec_water_$nchain1 = 0.0) + end loop nloop1 + evaluate ($ener_water_water = 0.0) + evaluate ($vdw_water_water = 0.0) + evaluate ($elec_water_water = 0.0) end if ! File name -evaluate ($initialstruct = $file - "PREVIT:") -evaluate($ncount = 0) +evaluate ($initialstruct = $input_pdb_filename_1) set remarks=reset end set remarks=accumulate end remarks =============================================================== -remarks HADDOCK run for $Filenames.fileroot -!remarks initial structure: $initialstruct -!remarks final NOE weights: unambig $Data.unamb_cool3 amb: $Data.amb_cool3 +remarks HADDOCK run for $output_pdb_filename +remarks initial structure: $initialstruct remarks =============================================================== remarks total,bonds,angles,improper,dihe,vdw,elec,air,cdih,coup,rdcs,vean,dani,xpcs,rg remarks energies: $enerall, $bondall, $anglall, $imprall, $diheall, $vdwall, $elecall, $noeall, $cdihall, $coupall, $saniall, $veanall, $daniall, $xpcsall, $rgall @@ -295,9 +286,10 @@ remarks =============================================================== remarks buried surface area: $saburied remarks =============================================================== set remark accumulate end +evaluate($ncount = 0) while ($ncount < $data.ncomponents) loop waterremark - evaluate ($ncount = $ncount +1) - remarks water - chain_$ncount: $ener_water_$ncount $vdw_water_$ncount $elec_water_$ncount + evaluate ($ncount = $ncount +1) + remarks water - chain_$ncount: $ener_water_$ncount $vdw_water_$ncount $elec_water_$ncount end loop waterremark remarks =============================================================== remarks water - water: $ener_water_water $vdw_water_water $elec_water_water diff --git a/src/haddock/modules/refinement/emref/cns/protein-ss-restraints-all.cns b/src/haddock/modules/refinement/emref/cns/protein-ss-restraints-all.cns new file mode 100644 index 000000000..f632312d3 --- /dev/null +++ b/src/haddock/modules/refinement/emref/cns/protein-ss-restraints-all.cns @@ -0,0 +1,109 @@ +! protein-ss-restraints-all.def +! Define automatically secondary stucture dihedral angle restraints for all residues +! +! *********************************************************************** +! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * +! * All rights reserved. * +! * This code is part of the HADDOCK software and governed by its * +! * license. Please see the LICENSE file that should have been included * +! * as part of this package. * +! *********************************************************************** +! +{+ file: protein-ss-restraints.def directory: protocols +} +{+ description: Creates dihedral angle restraints to maintain conformation of the protein backbone +

+Additions and changes were made to allow for flexibility during docking

+Changes include:
+
    +
  • flags to turn all options on or off +
  • separation of sugar +
  • pucker restraints and phosphate backbone restraints +
  • option to have sugar-phosphate backbone dihedrals measured and restrained within a user defined error range +
  • option to have the length of the Watson-Crick hydrogen bonds measured from the structure measured and restrained within a user defined error range. +
+ + +} +{+ comment:This file is to be read by refinement files that modify atom coordinates +} +{+ authors: Axel T. Brunger, and Paul D. Adams,
+ modified by Alexandre Bonvin for HADDOCK use +} + +set message=normal echo=on end + +{=========================================================================================================} +{ things below this line do not normally need to be changed } +{=========================================================================================================} + +{- Dihedral restraints for the protein backbone -} + restraint dihedral + nass = 10000 + end + do (store1 = 1) (all) + evaluate ($group=1) + evaluate ($done=false) + while ( $done = false ) loop bdihe + if ( $exist_Toppar.prot_segid_$group = true ) then + show sum(1) ( segid $Toppar.prot_segid_$group ) + if ( $result > 0 ) then + evaluate ($error_phi=$Data.error_dih) + evaluate ($error_psi=$Data.error_dih) + + for $id in id ( segid $Toppar.prot_segid_$group and tag and not resn TIP3 ) loop resid + show (segid) (id $id) + evaluate ($segid=$result) + show (resid) ( id $id ) + evaluate ($resid=decode($result)) + evaluate ($rprec = $resid - 1) + show sum (store1) (resid $rprec and name C) + if ($result ne 0) then + evaluate ($rprec = $resid - 1) + pick dihedral + ( segid $segid and resid $rprec and name C ) + ( segid $segid and resid $resid and name N ) + ( segid $segid and resid $resid and name CA ) + ( segid $segid and resid $resid and name C ) + geometry + evaluatate ($dihedral_phi=$result) + restraint dihedral + ! phi + assign ( segid $segid and resid $rprec and name C ) + ( segid $segid and resid $resid and name N ) + ( segid $segid and resid $resid and name CA ) + ( segid $segid and resid $resid and name C ) + 1.0 $dihedral_phi $error_phi 2 + scale 200.0 + end + end if + + evaluate ($rnext = $resid + 1) + show sum (store1) (resid $rnext and name N) + if ($result ne 0) then + pick dihedral + ( segid $segid and resid $resid and name N ) + ( segid $segid and resid $resid and name CA ) + ( segid $segid and resid $resid and name C ) + ( segid $segid and resid $rnext and name N ) + geometry + evaluatate ($dihedral_psi=$result) + restraint dihedral + ! psi + assign ( segid $segid and resid $resid and name N ) + ( segid $segid and resid $resid and name CA ) + ( segid $segid and resid $resid and name C ) + ( segid $segid and resid $rnext and name N ) + 1.0 $dihedral_psi $error_psi 2 + scale 200.0 + end + end if + end loop resid + end if + else + evaluate ($done=true) + end if + evaluate ($group=$group+1) + end loop bdihe + + flags include cdih end + +set message=off echo=off end + + diff --git a/src/haddock/modules/refinement/emref/cns/protein-ss-restraints-alpha-beta.cns b/src/haddock/modules/refinement/emref/cns/protein-ss-restraints-alpha-beta.cns new file mode 100644 index 000000000..1dc0817af --- /dev/null +++ b/src/haddock/modules/refinement/emref/cns/protein-ss-restraints-alpha-beta.cns @@ -0,0 +1,133 @@ +! protein-ss-restraints-alpha-beta.cns +! Define automatically secondary structure dihedral angle restraints +! for helical and beta-sheet segments +! +! *********************************************************************** +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * +! * All rights reserved. * +! * This code is part of the HADDOCK software and governed by its * +! * license. Please see the LICENSE file that should have been included * +! * as part of this package. * +! *********************************************************************** +! +{+ file: protein-ss-restraints.def directory: protocols +} +{+ description: Creates dihedral angle restraints to maintain conformation of the protein backbone +} +{+ comment:This file is to be read by refinement files that modify atom coordinates +} +{+ authors: Axel T. Brunger, and Paul D. Adams,
+ modified by Alexandre Bonvin for HADDOCK use +} + +{=========================================================================================================} +{ things below this line do not normally need to be changed } +{=========================================================================================================} + +{- Dihedral restraints for the protein backbone in alpha-beta regions -} + +do (store1 = 1) (all) +restraint dihedral + nass = 10000 +end +evaluate ($group=1) +evaluate ($done=false) +while ( $done = false ) loop bdihe + if ( $exist_Toppar.prot_segid_$group = true ) then + show sum(1) ( segid $Toppar.prot_segid_$group ) + if ( $result > 0 ) then + evaluate ($error_phi=$Data.error_dih) + evaluate ($error_psi=$Data.error_dih) + for $id in id ( segid $Toppar.prot_segid_$group and tag and not resn TIP* ) loop resid + show (segid) (id $id) + evaluate ($segid=$result) + show (resid) ( id $id ) + evaluate ($resid=decode($result)) + evaluate ($alphaphi = 0) + evaluate ($alphapsi = 0) + evaluate ($alpha_check = 0) + evaluate ($betaphi = 0) + evaluate ($betapsi = 0) + evaluate ($beta_check = 0) + + evaluate ($rprec = $resid - 1) + show sum (store1) (resid $rprec and name C) + if ($result ne 0) then + pick dihedral + ( segid $segid and resid $rprec and name C ) + ( segid $segid and resid $resid and name N ) + ( segid $segid and resid $resid and name CA ) + ( segid $segid and resid $resid and name C ) + geometry + evaluate ($dihedral_phi=$result) + evaluate ($alphaphi=max($dihedral_phi,-77)) + evaluate ($alphaphi=max($dihedral_phi,-37)) + if ($alphaphi eq -37) then + evaluate ($alpha_check = 1) + else + evaluate ($alpha_check = 0) + end if + evaluate ($betaphi=max($dihedral_phi,-145)) + evaluate ($betaphi=max($dihedral_phi,-105)) + if ($betaphi eq -105) then + evaluate ($beta_check = 1) + else + evaluate ($beta_check = 0) + end if + end if + + evaluate ($rnext = $resid + 1) + show sum (store1) (resid $rnext and name N) + if ($result ne 0) then + pick dihedral + ( segid $segid and resid $resid and name N ) + ( segid $segid and resid $resid and name CA ) + ( segid $segid and resid $resid and name C ) + ( segid $segid and resid $rnext and name N ) + geometry + evaluate ($dihedral_psi=$result) + evaluate ($alphapsi=max($dihedral_psi,-67)) + evaluate ($alphapsi=max($dihedral_psi,-27)) + if ($alphapsi eq -27) then + evaluate ($alpha_check = $alpha_check + 1) + end if + evaluate ($betapsi=max($dihedral_psi,105)) + evaluate ($betapsi=max($dihedral_psi,145)) + if ($betapsi eq 145) then + evaluate ($beta_check = $beta_check + 1) + end if + end if + + evaluate ($defrest = 0) + if ($alpha_check eq 2) then + evaluate ($defrest = 1) + end if + if ($beta_check eq 2) then + evaluate ($defrest = 1) + end if + if ($defrest = 1) then + restraint dihedral + ! phi + assign ( segid $segid and resid $rprec and name C ) + ( segid $segid and resid $resid and name N ) + ( segid $segid and resid $resid and name CA ) + ( segid $segid and resid $resid and name C ) + 1.0 $dihedral_phi $error_phi 2 + ! psi + assign ( segid $segid and resid $resid and name N ) + ( segid $segid and resid $resid and name CA ) + ( segid $segid and resid $resid and name C ) + ( segid $segid and resid $rnext and name N ) + 1.0 $dihedral_psi $error_psi 2 + scale 200.0 + end + end if + end loop resid + end if + else + evaluate ($done=true) + end if + evaluate ($group=$group+1) + end loop bdihe + + flags include cdih end + +set message=off echo=off end + + diff --git a/src/haddock/modules/refinement/emref/cns/protein-ss-restraints-alpha.cns b/src/haddock/modules/refinement/emref/cns/protein-ss-restraints-alpha.cns new file mode 100644 index 000000000..090034188 --- /dev/null +++ b/src/haddock/modules/refinement/emref/cns/protein-ss-restraints-alpha.cns @@ -0,0 +1,109 @@ +! protein-ss-restraints-alpha.cns +! Define automatically secondary structure dihedral angle restraints +! for helical segments +! +! *********************************************************************** +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * +! * All rights reserved. * +! * This code is part of the HADDOCK software and governed by its * +! * license. Please see the LICENSE file that should have been included * +! * as part of this package. * +! *********************************************************************** +! +{+ file: protein-ss-restraints.def directory: protocols +} +{+ description: Creates dihedral angle restraints to maintain conformation of the protein backbone +} +{+ comment:This file is to be read by refinement files that modify atom coordinates +} +{+ authors: Axel T. Brunger, and Paul D. Adams,
+ modified by Alexandre Bonvin for HADDOCK use +} + +{=========================================================================================================} +{ things below this line do not normally need to be changed } +{=========================================================================================================} + +{- Dihedral restraints for the protein backbone in alpha-helical regions -} +restraint dihedral + nass = 10000 +end +do (store1 = 1) (all) +evaluate ($group=1) +evaluate ($done=false) +while ( $done = false ) loop bdihe + if ( $exist_Toppar.prot_segid_$group = true ) then + show sum(1) ( segid $Toppar.prot_segid_$group ) + if ( $result > 0 ) then + evaluate ($error_phi=$Data.error_dih) + evaluate ($error_psi=$Data.error_dih) + for $id in id (segid $Toppar.prot_segid_$group and tag and not resn TIP3 ) loop resid + show (segid) (id $id) + evaluate ($segid=$result) + show (resid) ( id $id ) + evaluate ($resid=decode($result)) + evaluate ($alphaphi = 0) + evaluate ($alphapsi = 0) + evaluate ($alpha_check = 0) + evaluate ($rprec = $resid - 1) + show sum (store1) (resid $rprec and name C) + if ($result ne 0) then + pick dihedral + ( segid $segid and resid $rprec and name C ) + ( segid $segid and resid $resid and name N ) + ( segid $segid and resid $resid and name CA ) + ( segid $segid and resid $resid and name C ) + geometry + evaluate ($dihedral_phi=$result) + evaluate ($alphaphi=max($dihedral_phi,-77)) + evaluate ($alphaphi=max($dihedral_phi,-37)) + if ($alphaphi eq -37) then + evaluate ($alpha_check = 1) + else + evaluate ($alpha_check = 0) + end if + end if + evaluate ($rnext = $resid + 1) + show sum (store1) (resid $rnext and name N) + if ($result ne 0) then + pick dihedral + ( segid $segid and resid $resid and name N ) + ( segid $segid and resid $resid and name CA ) + ( segid $segid and resid $resid and name C ) + ( segid $segid and resid $rnext and name N ) + geometry + evaluate ($dihedral_psi=$result) + evaluate ($alphapsi=max($dihedral_psi,-67)) + evaluate ($alphapsi=max($dihedral_psi,-27)) + if ($alphapsi eq -27) then + evaluate ($alpha_check = $alpha_check + 1) + end if + end if + evaluate ($defrest = 0) + if ($alpha_check eq 2) then + evaluate ($defrest = 1) + end if + if ($defrest = 1) then + restraint dihedral + ! phi + assign ( segid $segid and resid $rprec and name C ) + ( segid $segid and resid $resid and name N ) + ( segid $segid and resid $resid and name CA ) + ( segid $segid and resid $resid and name C ) + 1.0 $dihedral_phi $error_phi 2 + ! psi + assign ( segid $segid and resid $resid and name N ) + ( segid $segid and resid $resid and name CA ) + ( segid $segid and resid $resid and name C ) + ( segid $segid and resid $rnext and name N ) + 1.0 $dihedral_psi $error_psi 2 + scale 200.0 + end + end if + end loop resid + end if + else + evaluate ($done=true) + end if + evaluate ($group=$group+1) +end loop bdihe + +flags include cdih end + + diff --git a/src/haddock/modules/refinement/emref/cns/read_data.cns b/src/haddock/modules/refinement/emref/cns/read_data.cns index d4b1e305f..01b5cc384 100644 --- a/src/haddock/modules/refinement/emref/cns/read_data.cns +++ b/src/haddock/modules/refinement/emref/cns/read_data.cns @@ -1,9 +1,9 @@ ! read_data.cns -! Read the various restraints data +! Read the various restraints data +! (distances and dihedral angles only in this version) ! ! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * -! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. * +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * ! * All rights reserved. * ! * This code is part of the HADDOCK software and governed by its * ! * license. Please see the LICENSE file that should have been included * @@ -11,227 +11,67 @@ ! *********************************************************************** ! -!module(Iteration; Data; count;) - -!NOEs, hbonds +! Ambiguous and unambiguous distance restraints, hbonds noe - reset - nrestraints = 12000000 ! allocate space for NOEs - ceiling 1000 + reset + nrestraints = 12000000 ! allocate space for NOEs + ceiling 1000 end -if ($Data.amb_lastit ge $Iteration) then - if ($Data.amb_firstit le $Iteration) then -! evaluate ($filenam0 = "NEWIT:ambig.tbl_" + encode($count)) - evaluate ($filenam0 = $ambig_fname + "_" + encode($count)) - - fileexist $filenam0 end - if ($result eq false) then -! evaluate ($filenam0 = "NEWIT:ambig.tbl") - evaluate ($filenam0 = $ambig_fname) - end if - - fileexist $filenam0 end - if ($result eq true) then - noe class ambi @@$filenam0 end - end if - - if ($Data.noecv eq true) then - noe part $Data.ncvpart end - end if - end if +evaluate ($filenam0 = $ambig_fname + "_" + encode($count)) +fileexist $filenam0 end +if ($result eq false) then + evaluate ($filenam0 = $ambig_fname) end if - -if ($Data.unamb_lastit ge $Iteration) then - - if ($Data.unamb_firstit le $Iteration) then -! noe class dist @@NEWIT:unambig.tbl end - - fileexist $unambig_fname end - if ($result eq true) then - noe class dist @@$unambig_fname end - end if - - end if - +fileexist $filenam0 end +if ($result eq true) then + noe class ambi @@$filenam0 end +end if +if ($Data.noecv eq true) then + noe part $Data.ncvpart end end if -if ($Data.hbond_lastit ge $Iteration) then - - if ($Data.hbond_firstit le $Iteration) then - if ($Data.hbonds_on eq true) then +fileexist $unambig_fname end +if ($result eq true) then + noe class dist @@$unambig_fname end +end if - fileexist $hbond_fname end - if ($result eq true) then -! noe @@$hbond_fname end +if ($Data.hbonds_on eq true) then + fileexist $hbond_fname end + if ($result eq true) then noe @@$hbond_fname end - end if - end if - end if end if noe - averaging * sum - potential * soft - scale * 1.0 - sqconstant * 1.0 - sqexponent * 2 - soexponent * 1 - rswitch * 1.0 - sqoffset * 0.0 - asymptote * 2.0 - msoexponent * 1 - masymptote * -0.1 - mrswitch * 1.0 - avexpo hbond 20 + averaging * sum + potential * soft + scale * 1.0 + sqconstant * 1.0 + sqexponent * 2 + soexponent * 1 + rswitch * 1.0 + sqoffset * 0.0 + asymptote * 2.0 + msoexponent * 1 + masymptote * -0.1 + mrswitch * 1.0 + avexpo hbond 20 end -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !dihedral restraints: restraints dihedral - reset - nassign 10000 + reset + nassign 10000 end if ($Data.cdih.on eq true) then - fileexist $dihe_fname end - if ($result eq true) then - restraints dihedral -! @@RUN:data/dihedrals/dihedrals.tbl - @@$dihe_fname - end - end if -end if - -restraints dihedral ? end - -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!residual dipolar couplings: - -evaluate ($Data.flags.sani = false) -evaluate ($Data.flags.xrdc = false) -evaluate ($Data.flags.xpcs = false) -evaluate ($Data.flags.dani = false) -evaluate ($Data.flags.vean = false) -evaluate ($inisani=0) -evaluate ($inixrdc=0) -evaluate ($inixpcs=0) -evaluate ($inidani=0) -evaluate ($inivean = 0) - -sani reset nres=5000 end -vean reset nres=10000 end -xrdc reset nres=5000 end -evaluate ($nrdc=1) -while ($nrdc <= $Data.numrdc) loop rdc - evaluate ($cln="rd"+encode($nrdc)) - if ($Data.rdc_lastit_$nrdc ge $Iteration) then - if ($Data.rdc_firstit_$nrdc le $Iteration) then - if ($Data.rdc_choice_$nrdc eq "SANI") then - evaluate ($Data.flags.sani = true) - evaluate ($restfile="RUN:data/rdcs/rdc"+encode($nrdc)+".tbl") - evaluate ($inisani=1) - sani - class $cln - force 0.0 - potential square - @@$restfile + fileexist $dihe_fname end + if ($result eq true) then + restraints dihedral + @@$dihe_fname end - end if - if ($Data.rdc_choice_$nrdc eq "XRDC") then - evaluate ($Data.flags.xrdc = true) - evaluate ($restfile="RUN:data/rdcs/rdc"+encode($nrdc)+".tbl") - evaluate ($inixrdc=1) - xrdc - class $cln - force 0.0 - @@$restfile - end - end if - if ($Data.rdc_choice_$nrdc eq "VANGLE") then - evaluate ($Data.flags.vean = true) - evaluate ($restfile="RUN:data/rdcs/rdc"+encode($nrdc)+".tbl") - evaluate ($inivean = 1) - if ($Data.rdc_firstIt_$nrdc le $Iteration) then - vean - class $cln - force 0.0 0.0 - @@$restfile - end - end if - end if end if - end if - evaluate ($nrdc = $nrdc + 1) -end loop rdc - -evaluate ($tensread = false) -if ($Data.flags.xrdc = true) then - noe - class tens - @@$tensor_tbl - potential tens square - scale tens 500.0 - end - evaluate ($tensread = true) end if -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!PCS restraints: -xpcs reset nres=5000 end -evaluate ($npcs=1) -while ($npcs <= $Data.numpcs) loop pcs - if ($Data.pcs_lastit_$npcs ge $Iteration) then - if ($Data.pcs_firstit_$npcs le $Iteration) then - if ($Data.pcs_choice_$npcs eq "XPCS") then - evaluate ($Data.flags.xpcs = true) - evaluate ($restfile="RUN:data/pcs/pcs"+encode($npcs)+".tbl") - evaluate ($cln="pc"+encode($npcs)) - evaluate ($inixpcs=1) - xpcs - class $cln - force 0.0 - @@$restfile - end - end if - end if - end if - evaluate ($npcs= $npcs + 1) -end loop pcs - -if ($Data.flags.xpcs = true) then - if ($tensread eq FALSE) then - noe - class tens - @@$tensor_tbl - potential tens square - scale tens 500.0 - end - end if -end if - -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!DANI restraints: - -evaluate ($ndani=1) -dani reset nres=5000 end -while ($ndani <= $Data.numdani) loop dani - if ($Data.dan_lastit_$ndani ge $Iteration) then - if ($Data.dan_firstit_$ndani le $Iteration) then - if ($Data.dan_choice_$ndani eq "DANI") then - evaluate ($Data.flags.dani = true) - evaluate ($restfile="RUN:data/dani/dani"+encode($ndani)+".tbl") - evaluate ($cln="da"+encode($ndani)) - evaluate ($inidani=1) - dani - class $cln - force 0.0 - potential square - @@$restfile - end - end if - end if - end if - evaluate ($ndani = $ndani + 1) -end loop dani +restraints dihedral ? end diff --git a/src/haddock/modules/refinement/emref/cns/read_noes.cns b/src/haddock/modules/refinement/emref/cns/read_noes.cns index c6a5e121c..6d7112b3e 100644 --- a/src/haddock/modules/refinement/emref/cns/read_noes.cns +++ b/src/haddock/modules/refinement/emref/cns/read_noes.cns @@ -1,8 +1,9 @@ -! read_noes.cns -! Read distance restraints +! read_data.cns +! Read the various restraints data +! In this version only distance-based restraints ! ! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * ! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. * ! * All rights reserved. * ! * This code is part of the HADDOCK software and governed by its * @@ -10,81 +11,66 @@ ! * as part of this package. * ! *********************************************************************** ! - -!module(Iteration; Data; count;) - - +!NOEs, hbonds noe - reset - nrestraints = 12000000 ! allocate space for NOEs - ceiling 1000 + reset + nrestraints = 12000000 ! allocate space for NOEs + ceiling 1000 end -!display reading NEWIT:unambig.tbl in iteration &iteration with option $Data.unamb_firstit -!display reading data/unambig.tbl in iteration &iteration with option $Data.unamb_firstit +if ($Data.amb_lastit ge $Iteration) then + if ($Data.amb_firstit le $Iteration) then + evaluate ($filenam0 = $ambig_fname + "_" + encode($count)) + fileexist $filenam0 end + if ($result eq false) then + evaluate ($filenam0 = $ambig_fname) + end if -if ($Data.amb_firstit le &iteration) then -! evaluate ($filenam0 = "NEWIT:ambig.tbl_" + encode($count)) - evaluate ($filenam0="data/ambig.tbl_" + encode($count)) - fileexist $filenam0 end - if ($result eq false) then -! evaluate ($filenam0 = "NEWIT:ambig.tbl") - evaluate ($filenam0 = "data/ambig.tbl") + fileexist $filenam0 end + if ($result eq true) then + noe class ambi @@$filenam0 end + end if + + if ($Data.noecv eq true) then + noe part $Data.ncvpart end + end if end if - noe class ambi @@$filenam0 end end if -if ($Data.unamb_firstit le &iteration) then -! noe class dist @@NEWIT:unambig.tbl end - fileexist $unambig_fname end - if ($result eq true) then - noe class dist @@$unambig_fname end - end if +if ($Data.unamb_lastit ge $Iteration) then + if ($Data.unamb_firstit le $Iteration) then + fileexist $unambig_fname end + if ($result eq true) then + noe class dist @@$unambig_fname end + end if + end if end if -if ($Data.hbond_firstit le &iteration) then - if ($Data.hbonds_on eq true) then -! noe @@$hbond_fname end - fileexist $hbond_fname end - if ($result eq true) then -! noe @@$hbond_fname end - noe @@$hbond_fname end - end if - end if +if ($Data.hbond_lastit ge $Iteration) then + if ($Data.hbond_firstit le $Iteration) then + if ($Data.hbonds_on eq true) then + fileexist $hbond_fname end + if ($result eq true) then + noe @@$hbond_fname end + end if + end if + end if end if noe - averaging * sum - potential * soft - scale * 1.0 - sqconstant * 1.0 - sqexponent * 2 - soexponent * 1 - rswitch * 1.0 - sqoffset * 0.0 - asymptote * 2.0 - msoexponent * 1 - masymptote * -0.1 - mrswitch * 1.0 - avexpo hbond 20 + averaging * sum + potential * soft + scale * 1.0 + sqconstant * 1.0 + sqexponent * 2 + soexponent * 1 + rswitch * 1.0 + sqoffset * 0.0 + asymptote * 2.0 + msoexponent * 1 + masymptote * -0.1 + mrswitch * 1.0 + avexpo hbond 20 end -if ($Data.waterdock eq true) then - if (&iteration eq 0) then - if ($Data.solvate_method eq "restraints") then - evaluate ($nchain=0) - while ($nchain < $Data.ncomponents) loop nloop1 - evaluate ($nchain = $nchain + 1) - evaluate ($watersegname_$nchain="WA" + encode($nchain)) - noe class amwa end - for $atom_id in id ((resn WAT or resn HOH or resn TIP*) and name OH2 and segid $watersegname_$nchain and not store5) loop waterrestraint - noe - assi (segid $toppar.prot_segid_$nchain and (resn arg or resn glu or resn lys or resn asp or resn tyr) and ((id $atom_id) around $Data.water_restraint_cutoff)) - (id $atom_id) $Data.water_restraint_cutoff $Data.water_restraint_cutoff 0.0 - end - end loop waterrestraint - end loop nloop1 - end if - end if -end if diff --git a/src/haddock/modules/refinement/emref/cns/read_param.cns b/src/haddock/modules/refinement/emref/cns/read_param.cns new file mode 100644 index 000000000..dadd09ba3 --- /dev/null +++ b/src/haddock/modules/refinement/emref/cns/read_param.cns @@ -0,0 +1,57 @@ +! read_param.cns +! Reads parameter files. +! +! *********************************************************************** +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * +!! * All rights reserved. * +! * This code is part of the HADDOCK software and governed by its * +! * license. Please see the LICENSE file that should have been included * +! * as part of this package. * +! *********************************************************************** + +{* protein parameter file *} +eval ($prot_parameter_infile="TOPPAR:protein-allhdg5-4.param") + +{* nucleic acid parameter file *} +eval ($nucl_parameter_infile="TOPPAR:dna-rna-allatom-hj-opls-1.3.param") + +{* carbohydrate parameter file *} +eval ($carbo_parameter_infile="TOPPAR:carbohydrate.param") + +{* solvent parameter file *} +eval ($solv_parameter_infile="TOPPAR:water-allhdg5-4.param") + +{* ligand parameter file *} +eval ($cofac_parameter_infile="TOPPAR:ligand.param") + +{* fragment probes parameter file *} +eval ($ligands_parameter_infile="TOPPAR:fragment_probes.param") + +{* ion parameter file *} +eval ($ion_parameter_infile="TOPPAR:ion.param") + +{* heme parameter file *} +eval ($heme_parameter_infile="TOPPAR:hemes-allhdg.param") + +{* shape parameter file *} +eval ($shape_parameter_infile="TOPPAR:shape.param") + +parameter + @@$prot_parameter_infile + @@$ion_parameter_infile + @@$nucl_parameter_infile + @@$carbo_parameter_infile + @@$solv_parameter_infile + @@$ligands_parameter_infile + @@$cofac_parameter_infile + @@$heme_parameter_infile +end + +parameter + nbonds + nbxmod=5 atom cdie shift + cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 + wmin=0.5 tolerance 0.5 + end +end + diff --git a/src/haddock/modules/refinement/emref/cns/read_struc-cg.cns b/src/haddock/modules/refinement/emref/cns/read_struc-cg.cns deleted file mode 100644 index b9d25a751..000000000 --- a/src/haddock/modules/refinement/emref/cns/read_struc-cg.cns +++ /dev/null @@ -1,24 +0,0 @@ -! -! Change segid of CG structure and read AA topology file -! -if ($iteration = 2) then - evaluate ($nchain=0) - while ($nchain < $data.ncomponents) loop nloop1 - evaluate ($nchain = $nchain + 1) - if ($toppar.cg_$nchain eq true) then - evaluate ($newseg = $Toppar.prot_segid_$nchain + "CG") - do (segid = $newseg) (segid $Toppar.prot_segid_$nchain) - evaluate($psf_infile_$nchain= "RUN:begin-aa/" + $Toppar.prot_root_$nchain + ".psf") - structure @@$psf_infile_$nchain end - end if - end loop nloop1 -end if - -igroup - interaction (not (resn ANI or resn DAN or resn XAN)) - (not (resn ANI or resn DAN or resn XAN)) weight * 1 end - interaction (resn ANI or resn DAN or resn XAN) - (resn ANI or resn DAN or resn XAN) weight * 1 vdw 0.0 elec 0.0 end -end - -inline @RUN:charge-beads-interactions.cns diff --git a/src/haddock/modules/refinement/emref/cns/read_water1.cns b/src/haddock/modules/refinement/emref/cns/read_water1.cns deleted file mode 100644 index 1a6273953..000000000 --- a/src/haddock/modules/refinement/emref/cns/read_water1.cns +++ /dev/null @@ -1,41 +0,0 @@ -! read_water1.cns -! Read water coordinates from solvated docking -! -! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * -! * All rights reserved. * -! * This code is part of the HADDOCK software and governed by its * -! * license. Please see the LICENSE file that should have been included * -! * as part of this package. * -! *********************************************************************** -! - -evaluate ($nchain=0) -while ($nchain < $data.ncomponents) loop nloop1 - evaluate ($nchain = $nchain + 1) - evaluate ($watersegname_$nchain="WA" + encode($nchain)) -end loop nloop1 - - -if ($data.waterdock eq true) then - noe reset end - rest dihe reset end - evaluate($watercoorfile = $file - ".pdb" + "_water.pdbw") - fileexist $watercoorfile end - evaluate ($waterfileexist=$result) - if ($waterfileexist eq true) then - if ($iteration < 2) then - evaluate($sol_topology_infile="RUN:/toppar/water-allhdg5-4.top") - topology @@$sol_topology_infile end - end if - segment - chain - separate-by-segid = true - coor @@$watercoorfile - end - end - coor @@$watercoorfile - ident (store5) (not all) - end if - -end if diff --git a/src/haddock/modules/refinement/emref/cns/restrain-ions.cns b/src/haddock/modules/refinement/emref/cns/restrain-ions.cns new file mode 100644 index 000000000..ea14c42f7 --- /dev/null +++ b/src/haddock/modules/refinement/emref/cns/restrain-ions.cns @@ -0,0 +1,109 @@ +! restrain-ions.cns +! distance restraints between an ion and any coordinating atom within 5A +! to maintain the coordination topologu +! +! *********************************************************************** +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * +! * All rights reserved. * +! * This code is part of the HADDOCK software and governed by its * +! * license. Please see the LICENSE file that should have been included * +! * as part of this package. * +! *********************************************************************** +! +noe class dist end + +! first deal with monoatomic ions +evaluate ($pcount = 0) +for $id1 in id ( name "LI+1" or name "F-1" or name "NA+1" or name "MG+2" or name "AL+3" + or name "CL-1" or name "K+1" or name "CA+2" or name "V+2" or name "V+3" + or name "CR+2" or name "CR+3" or name "MN+2" or name "MN+3" or name "FE+2" + or name "FE+3" or name "NI+2" or name "CO+2" or name "CO+3" or name "CU+1" + or name "CU+2" or name "ZN+2" or name "BR-1" or name "SR+2" or name "MO+3" + or name "AG+1" or name "CD+2" or name "I-1" or name "CS+2" or name "HO+3" + or name "YB+2" or name "YB+3" or name "OS+4" or name "IR+3" or name "PT+2" + or name "AU+1" or name "AU+2" or name "HG+1" or name "HG+2" or name "PB+2" + or name "U+3" or name "U+4" or name "ZN+1" or name "ZN" ) loop sions + + show (segid) (id $id1) + evaluate ($segid1=$result) + show (resid) (id $id1) + evaluate ($resid1=$result) + show (resname) (id $id1) + evaluate ($resname1=$result) + show (name) (id $id1) + evaluate ($name1=$result) + + evaluate ($mindis = 4.0) + for $id2 in id ( (name O* or name S* or name N*) and (id $id1) around $mindis and + (resn ACE or resn ALA or resn ALY or resn ARG or resn ASN or resn ASH or resn ASP or + resn CSP or resn CTN or resn CYC or resn CYF or resn CYM or resn CYS or resn DDZ or + resn GLN or resn GLH or resn GLU or resn GLY or resn HIS or resn HYP or resn ILE or + resn LEU or resn LYS or resn M3L or resn MLY or resn MLZ or resn MET or resn MSE or + resn NEP or resn NME or resn PHE or resn PNS or resn PRO or resn PTR or resn QSR or + resn SEP or resn SER or resn THR or resn TOP or resn TRP or resn TYP or resn TYR or + resn TYS or resn VAL or resn A or resn C or resn G or resn T or resn DA or + resn DC or resn DG or resn DT or resn DJ )) loop search + + pick bond (id $id1) (id $id2) geometry + evaluate ($upper = $result) + show (segid) (id $id2) + evaluate ($segid2=$result) + show (resid) (id $id2) + evaluate ($resid2=$result) + show (name) (id $id2) + evaluate ($name2=$result) + + if ($segid1 eq $segid2) then + noe + assign (resid $resid1 and segid $segid1 and name $name1) + (resid $resid2 and segid $segid2 and name $name2) $upper 0.1 0.1 + end + end if + + end loop search + +end loop sions + +! then deal with multiatomic mions +evaluate ($pcount = 0) +for $id1 in id ( (resn SO4 or resn PO4 or resn WO4) and name O* ) loop mions + + show (segid) (id $id1) + evaluate ($segid1=$result) + show (resid) (id $id1) + evaluate ($resid1=$result) + show (resname) (id $id1) + evaluate ($resname1=$result) + show (name) (id $id1) + evaluate ($name1=$result) + + evaluate ($mindis = 4.0) + for $id2 in id ( (name O* or name S* or name N*) and (id $id1) around $mindis and + (resn ACE or resn ALA or resn ALY or resn ARG or resn ASN or resn ASH or resn ASP or + resn CSP or resn CTN or resn CYC or resn CYF or resn CYM or resn CYS or resn DDZ or + resn GLN or resn GLH or resn GLU or resn GLY or resn HIS or resn HYP or resn ILE or + resn LEU or resn LYS or resn M3L or resn MLY or resn MLZ or resn MET or resn MSE or + resn NEP or resn NME or resn PHE or resn PNS or resn PRO or resn PTR or resn QSR or + resn SEP or resn SER or resn THR or resn TOP or resn TRP or resn TYP or resn TYR or + resn TYS or resn VAL or resn A or resn C or resn G or resn T or resn DA or + resn DC or resn DG or resn DT or resn DJ )) loop search + + pick bond (id $id1) (id $id2) geometry + evaluate ($upper = $result) + show (segid) (id $id2) + evaluate ($segid2=$result) + show (resid) (id $id2) + evaluate ($resid2=$result) + show (name) (id $id2) + evaluate ($name2=$result) + + if ($segid1 eq $segid2) then + noe + assign (resid $resid1 and segid $segid1 and name $name1) + (resid $resid2 and segid $segid2 and name $name2) $upper 0.1 0.1 + end + end if + + end loop search + +end loop mions diff --git a/src/haddock/modules/refinement/emref/cns/run.cns b/src/haddock/modules/refinement/emref/cns/run.cns deleted file mode 100644 index 77f7f7f0f..000000000 --- a/src/haddock/modules/refinement/emref/cns/run.cns +++ /dev/null @@ -1,5309 +0,0 @@ -! run.cns -! The file containing all parameters for HADDOCK -! -! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * -! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. * -! * All rights reserved. * -! * This code is part of the HADDOCK software and governed by its * -! * license. Please see the LICENSE file that should have been included * -! * as part of this package. * -! *********************************************************************** -! -module( -iteration; -filenames; -data; -iterations; -saprotocol; -refine; -toppar; -analysis; -) - -{+ File: run.cns +} -{+ Description: this file contains all necessary information to run HADDOCK. +} - -{+ Authors: Ezgi Karaca, Joao Rodrigues, Mikael Trellet, Alexandre Bonvin
-HADDOCK version 2.4

-Initially adapted from ARIA of Nilges and Linge +} - -{+ Please cite the following references when using this protocol: +} -{+ reference: Cyril Dominguez, Rolf Boelens and Alexandre M.J.J. Bonvin (2003). HADDOCK: a protein-protein docking approach -based on biochemical and/or biophysical information. J. Am. Chem. Soc. 125, 1731-1737. -

-When using residual dipolar couplings in HADDOCK cite in addition:

-

  • A.D.J. van Dijk, D. Fushman and A.M.J.J. Bonvin (2005). Various strategies of using residual dipolar -couplings in NMR-driven protein docking: Application to Lys48-linked di-ubiquitin and validation against -15N-relaxation data. Proteins: Struc. Funct. & Bioinformatics, 60, 367-381.
    • -

    -When using diffusion anisotropy data in HADDOCK cite in addition:

    -

  • A.D.J. van Dijk, R. Kaptein, R. Boelens and A.M.J.J. Bonvin (2006). Combining NMR relaxation with -chemical shift perturbation data to drive protein-protein docking. J. Biomol. NMR, -34, 237-244.
    • -

    -When using solvated docking in HADDOCK cite in addition:

    -

  • A.D.J. van Dijk and A.M.J.J. Bonvin (2006). Solvated docking: introducing water into the modelling -of biomolecular complexes. Bioinformatics, 22 2340-2347. -

    -When performing flexible protein-DNA docking using HADDOCK cite in addition:

    -

  • M. van Dijk, A.D.J. van Dijk, V. Hsu, R. Boelens and A.M.J.J. Bonvin (2006). -Information-driven Protein-DNA Docking using HADDOCK: it is a matter of flexibility. -Nucl. Acids Res., 34 3317-3325.
    • -

    -When performing the Nmolecule integrative modelling protocol please cite:

    -

  • Ezgi Karaca, Joao P.G.L.M. Rodrigues, Andrea Graziadei, Alexandre M.J.J. Bonvin, Teresa Carlomagno (2017). -An Integrative Framework for Structure Determination of Molecular Machines. -Nature Methods, Advanced Online Publication.
    • -+} - -{- Guidelines for using this file: - - all strings must be quoted by double-quotes - - logical variables (true/false) are not quoted - - do not remove any evaluate statements from the file - - pathnames should not exceed 80 characters -} -{- begin block parameter definition -} define( - - -{======== number of molecules for docking ==================} -{* number of components *} -{===>} ncomponents=2; - - - -{======================= filenames =========================} -{* the name of your current project *} -{* this will be used as name for the generated structures *} -{===>} fileroot="e2a-hpr"; - -{* RUN directory *} -{* the absolute path of your current run, e.g. /home/haddock/run1*} -{===>} run_dir="/home/abonvin/haddock_git/haddock2.4/examples/e2a-hpr/run1"; -{* PDB file of molecule 1 *} -{===>} prot_coor_mol1="e2aP_1F3G.pdb"; -{* PSF file of molecule 1 *} -{===>} prot_psf_mol1="e2aP_1F3G.psf"; -{* segid of molecule 1 *} -{===>} prot_segid_mol1="A"; -{* fileroot of molecule 1 *} -{===>} prot_root_mol1="e2aP_1F3G"; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol1=false; -{* Is molecule 1 DNA? *} -{+ choice: true false +} -{===>} dna_mol1=false; -{* Is molecule 1 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol1=false; -{* Is molecule 1 a shape? *} -{+ choice: true false +} -{===>} shape_mol1=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol1=false; - -{* PDB file of molecule 2 *} -{===>} prot_coor_mol2="hpr_1.pdb"; -{* PSF file of molecule 2 *} -{===>} prot_psf_mol2="hpr_1.psf"; -{* segid file of molecule 2 *} -{===>} prot_segid_mol2="B"; -{* fileroot of molecule 2 *} -{===>} prot_root_mol2="hpr_1"; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol2=false; -{* Is molecule 2 DNA? *} -{+ choice: true false +} -{===>} dna_mol2=false; -{* Is molecule 2 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol2=false; -{* Is molecule 2 a shape? *} -{+ choice: true false +} -{===>} shape_mol2=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol2=false; - -{* PDB file of molecule 3 *} -{===>} prot_coor_mol3=""; -{* PSF file of molecule 3 *} -{===>} prot_psf_mol3=""; -{* segid file of molecule 3 *} -{===>} prot_segid_mol3="C"; -{* fileroot of molecule 3 *} -{===>} prot_root_mol3=""; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol3=false; -{* Is molecule 3 DNA? *} -{+ choice: true false +} -{===>} dna_mol3=false; -{* Is molecule 3 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol3=false; -{* Is molecule 3 a shape? *} -{+ choice: true false +} -{===>} shape_mol3=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol3=false; - -{* PDB file of molecule 4 *} -{===>} prot_coor_mol4=""; -{* PSF file of molecule 4 *} -{===>} prot_psf_mol4=""; -{* segid file of molecule 4 *} -{===>} prot_segid_mol4="D"; -{* fileroot of molecule 4 *} -{===>} prot_root_mol4=""; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol4=false; -{* Is molecule 4 DNA? *} -{+ choice: true false +} -{===>} dna_mol4=false; -{* Is molecule 4 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol4=false; -{* Is molecule 4 a shape? *} -{+ choice: true false +} -{===>} shape_mol4=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol4=false; - -{* PDB file of molecule 5 *} -{===>} prot_coor_mol5=""; -{* PSF file of molecule 5 *} -{===>} prot_psf_mol5=""; -{* segid file of molecule 5 *} -{===>} prot_segid_mol5="E"; -{* fileroot of molecule 5 *} -{===>} prot_root_mol5=""; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol5=false; -{* Is molecule 5 DNA? *} -{+ choice: true false +} -{===>} dna_mol5=false; -{* Is molecule 5 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol5=false; -{* Is molecule 5 a shape? *} -{+ choice: true false +} -{===>} shape_mol5=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol5=false; - -{* PDB file of molecule 6 *} -{===>} prot_coor_mol6=""; -{* PSF file of molecule 6 *} -{===>} prot_psf_mol6=""; -{* segid file of molecule 6 *} -{===>} prot_segid_mol6="F"; -{* fileroot of molecule 6 *} -{===>} prot_root_mol6=""; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol6=false; -{* Is molecule 6 DNA? *} -{+ choice: true false +} -{===>} dna_mol6=false; -{* Is molecule 6 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol6=false; -{* Is molecule 6 a shape? *} -{+ choice: true false +} -{===>} shape_mol6=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol6=false; - -{* PDB file of molecule 7 *} -{===>} prot_coor_mol7=""; -{* PSF file of molecule 7 *} -{===>} prot_psf_mol7=""; -{* segid file of molecule 7 *} -{===>} prot_segid_mol7="G"; -{* fileroot of molecule 7 *} -{===>} prot_root_mol7=""; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol7=false; -{* Is molecule 7 DNA? *} -{+ choice: true false +} -{===>} dna_mol7=false; -{* Is molecule 7 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol7=false; -{* Is molecule 7 a shape? *} -{+ choice: true false +} -{===>} shape_mol7=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol7=false; - -{* PDB file of molecule 8 *} -{===>} prot_coor_mol8=""; -{* PSF file of molecule 8 *} -{===>} prot_psf_mol8=""; -{* segid file of molecule 8 *} -{===>} prot_segid_mol8="H"; -{* fileroot of molecule 8 *} -{===>} prot_root_mol8=""; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol8=false; -{* Is molecule 8 DNA? *} -{+ choice: true false +} -{===>} dna_mol8=false; -{* Is molecule 8 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol8=false; -{* Is molecule 8 a shape? *} -{+ choice: true false +} -{===>} shape_mol8=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol8=false; - -{* PDB file of molecule 9 *} -{===>} prot_coor_mol9=""; -{* PSF file of molecule 9 *} -{===>} prot_psf_mol9=""; -{* segid file of molecule 9 *} -{===>} prot_segid_mol9="I"; -{* fileroot of molecule 9 *} -{===>} prot_root_mol9=""; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol9=false; -{* Is molecule 9 DNA? *} -{+ choice: true false +} -{===>} dna_mol9=false; -{* Is molecule 9 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol9=false; -{* Is molecule 9 a shape? *} -{+ choice: true false +} -{===>} shape_mol9=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol9=false; - -{* PDB file of molecule 10 *} -{===>} prot_coor_mol10=""; -{* PSF file of molecule 10 *} -{===>} prot_psf_mol10=""; -{* segid file of molecule 10 *} -{===>} prot_segid_mol10="J"; -{* fileroot of molecule 10 *} -{===>} prot_root_mol10=""; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol10=false; -{* Is molecule 10 DNA? *} -{+ choice: true false +} -{===>} dna_mol10=false; -{* Is molecule 10 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol10=false; -{* Is molecule 10 a shape? *} -{+ choice: true false +} -{===>} shape_mol10=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol10=false; - -{* PDB file of molecule 11 *} -{===>} prot_coor_mol11=""; -{* PSF file of molecule 11 *} -{===>} prot_psf_mol11=""; -{* segid file of molecule 11 *} -{===>} prot_segid_mol11="K"; -{* fileroot of molecule 11 *} -{===>} prot_root_mol11=""; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol11=false; -{* Is molecule 11 DNA? *} -{+ choice: true false +} -{===>} dna_mol11=false; -{* Is molecule 11 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol11=false; -{* Is molecule 11 a shape? *} -{+ choice: true false +} -{===>} shape_mol11=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol11=false; - -{* PDB file of molecule 12 *} -{===>} prot_coor_mol12=""; -{* PSF file of molecule 12 *} -{===>} prot_psf_mol12=""; -{* segid file of molecule 12 *} -{===>} prot_segid_mol12="L"; -{* fileroot of molecule 12 *} -{===>} prot_root_mol12=""; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol12=false; -{* Is molecule 12 DNA? *} -{+ choice: true false +} -{===>} dna_mol12=false; -{* Is molecule 12 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol12=false; -{* Is molecule 12 a shape? *} -{+ choice: true false +} -{===>} shape_mol12=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol12=false; - -{===>} prot_coor_mol13=""; -{* PSF file of molecule 13 *} -{===>} prot_psf_mol13=""; -{* segid file of molecule 13 *} -{===>} prot_segid_mol13="M"; -{* fileroot of molecule 13 *} -{===>} prot_root_mol13=""; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol13=false; -{* Is molecule 13 DNA? *} -{+ choice: true false +} -{===>} dna_mol13=false; -{* Is molecule 13 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol13=false; -{* Is molecule 13 a shape? *} -{+ choice: true false +} -{===>} shape_mol13=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol13=false; - -{===>} prot_coor_mol14=""; -{* PSF file of molecule 14 *} -{===>} prot_psf_mol14=""; -{* segid file of molecule 14 *} -{===>} prot_segid_mol14="N"; -{* fileroot of molecule 14 *} -{===>} prot_root_mol14=""; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol14=false; -{* Is molecule 14 DNA? *} -{+ choice: true false +} -{===>} dna_mol14=false; -{* Is molecule 14 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol14=false; -{* Is molecule 14 a shape? *} -{+ choice: true false +} -{===>} shape_mol14=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol14=false; - -{===>} prot_coor_mol15=""; -{* PSF file of molecule 15 *} -{===>} prot_psf_mol15=""; -{* segid file of molecule 15 *} -{===>} prot_segid_mol15="O"; -{* fileroot of molecule 15 *} -{===>} prot_root_mol15=""; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol15=false; -{* Is molecule 15 DNA? *} -{+ choice: true false +} -{===>} dna_mol15=false; -{* Is molecule 15 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol15=false; -{* Is molecule 15 a shape? *} -{+ choice: true false +} -{===>} shape_mol15=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol15=false; - -{===>} prot_coor_mol16=""; -{* PSF file of molecule 16 *} -{===>} prot_psf_mol16=""; -{* segid file of molecule 16 *} -{===>} prot_segid_mol16="P"; -{* fileroot of molecule 16 *} -{===>} prot_root_mol16=""; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol16=false; -{* Is molecule 16 DNA? *} -{+ choice: true false +} -{===>} dna_mol16=false; -{* Is molecule 16 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol16=false; -{* Is molecule 16 a shape? *} -{+ choice: true false +} -{===>} shape_mol16=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol16=false; - -{===>} prot_coor_mol17=""; -{* PSF file of molecule 17 *} -{===>} prot_psf_mol17=""; -{* segid file of molecule 17 *} -{===>} prot_segid_mol17="Q"; -{* fileroot of molecule 17 *} -{===>} prot_root_mol17=""; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol17=false; -{* Is molecule 17 DNA? *} -{+ choice: true false +} -{===>} dna_mol17=false; -{* Is molecule 17 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol17=false; -{* Is molecule 17 a shape? *} -{+ choice: true false +} -{===>} shape_mol17=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol17=false; - - -{===>} prot_coor_mol18=""; -{* PSF file of molecule 18 *} -{===>} prot_psf_mol18=""; -{* segid file of molecule 18 *} -{===>} prot_segid_mol18="R"; -{* fileroot of molecule 18 *} -{===>} prot_root_mol18=""; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol18=false; -{* Is molecule 18 DNA? *} -{+ choice: true false +} -{===>} dna_mol18=false; -{* Is molecule 18 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol18=false; -{* Is molecule 18 a shape? *} -{+ choice: true false +} -{===>} shape_mol18=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol18=false; - -{===>} prot_coor_mol19=""; -{* PSF file of molecule 19 *} -{===>} prot_psf_mol19=""; -{* segid file of molecule 19 *} -{===>} prot_segid_mol19="S"; -{* fileroot of molecule 19 *} -{===>} prot_root_mol19=""; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol19=false; -{* Is molecule 19 DNA? *} -{+ choice: true false +} -{===>} dna_mol19=false; -{* Is molecule 19 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol19=false; -{* Is molecule 19 a shape? *} -{+ choice: true false +} -{===>} shape_mol19=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol19=false; - -{===>} prot_coor_mol20=""; -{* PSF file of molecule 20 *} -{===>} prot_psf_mol20=""; -{* segid file of molecule 20 *} -{===>} prot_segid_mol20="T"; -{* fileroot of molecule 20 *} -{===>} prot_root_mol20=""; -{* Fix Molecule at Origin during it0 *} -{+ choice: true false +} -{===>} fix_origin_mol20=false; -{* Is molecule 20 DNA? *} -{+ choice: true false +} -{===>} dna_mol20=false; -{* Is molecule 20 a cyclic peptide? *} -{+ choice: true false +} -{===>} cyclicpept_mol20=false; -{* Is molecule 20 a shape? *} -{+ choice: true false +} -{===>} shape_mol20=false; -{* Coarse grained molecule? *} -{+ choice: true false +} -{===>} cg_mol20=false; - -{* Remove non-polar hydrogens? *} -{+ choice: true false +} -{===>} delenph=true; - -{* HADDOCK directory *} -{* the absolute path of the HADDOCK program files *} -{===>} haddock_dir="/home/abonvin/haddock_git/haddock2.4"; - -{* Logfile directory *} -{* specify a directory for the large CNS log files *} -{===>} temptrash_dir="/home/abonvin/haddock_git/haddock2.4/examples/e2a-hpr/run1"; - - -{==================== histidine patches =====================} -{* Automatically define histidine protonation state based on energetics *} -{===>} autohis=true; - -{* Patch to change doubly protonated HIS to singly protonated histidine (HD1) *} -{* just give the residue number of the histidines for the HISD patch, set them to zero if you don't want them *} - -{* Number of HISD for molecule 1 *} -{===>} numhisd_1=0; - -{===>} hisd_1_1=0; -{===>} hisd_1_2=0; -{===>} hisd_1_3=0; -{===>} hisd_1_4=0; -{===>} hisd_1_5=0; -{===>} hisd_1_6=0; -{===>} hisd_1_7=0; -{===>} hisd_1_8=0; -{===>} hisd_1_9=0; -{===>} hisd_1_10=0; -{===>} hisd_1_11=0; -{===>} hisd_1_12=0; -{===>} hisd_1_13=0; -{===>} hisd_1_14=0; -{===>} hisd_1_15=0; -{===>} hisd_1_16=0; -{===>} hisd_1_17=0; -{===>} hisd_1_18=0; -{===>} hisd_1_19=0; -{===>} hisd_1_20=0; -{===>} hisd_1_21=0; -{===>} hisd_1_22=0; -{===>} hisd_1_23=0; -{===>} hisd_1_24=0; -{===>} hisd_1_25=0; - -{* Number of HISD for molecule 2 *} -{===>} numhisd_2=0; - -{===>} hisd_2_1=0; -{===>} hisd_2_2=0; -{===>} hisd_2_3=0; -{===>} hisd_2_4=0; -{===>} hisd_2_5=0; -{===>} hisd_2_6=0; -{===>} hisd_2_7=0; -{===>} hisd_2_8=0; -{===>} hisd_2_9=0; -{===>} hisd_2_10=0; -{===>} hisd_2_11=0; -{===>} hisd_2_12=0; -{===>} hisd_2_13=0; -{===>} hisd_2_14=0; -{===>} hisd_2_15=0; -{===>} hisd_2_16=0; -{===>} hisd_2_17=0; -{===>} hisd_2_18=0; -{===>} hisd_2_19=0; -{===>} hisd_2_20=0; -{===>} hisd_2_21=0; -{===>} hisd_2_22=0; -{===>} hisd_2_23=0; -{===>} hisd_2_24=0; -{===>} hisd_2_25=0; - -{* Number of HISD for molecule 3 *} -{===>} numhisd_3=0; - -{===>} hisd_3_1=0; -{===>} hisd_3_2=0; -{===>} hisd_3_3=0; -{===>} hisd_3_4=0; -{===>} hisd_3_5=0; -{===>} hisd_3_6=0; -{===>} hisd_3_7=0; -{===>} hisd_3_8=0; -{===>} hisd_3_9=0; -{===>} hisd_3_10=0; -{===>} hisd_3_11=0; -{===>} hisd_3_12=0; -{===>} hisd_3_13=0; -{===>} hisd_3_14=0; -{===>} hisd_3_15=0; -{===>} hisd_3_16=0; -{===>} hisd_3_17=0; -{===>} hisd_3_18=0; -{===>} hisd_3_19=0; -{===>} hisd_3_20=0; -{===>} hisd_3_21=0; -{===>} hisd_3_22=0; -{===>} hisd_3_23=0; -{===>} hisd_3_24=0; -{===>} hisd_3_25=0; - -{* Number of HISD for molecule 4 *} -{===>} numhisd_4=0; - -{===>} hisd_4_1=0; -{===>} hisd_4_2=0; -{===>} hisd_4_3=0; -{===>} hisd_4_4=0; -{===>} hisd_4_5=0; -{===>} hisd_4_6=0; -{===>} hisd_4_7=0; -{===>} hisd_4_8=0; -{===>} hisd_4_9=0; -{===>} hisd_4_10=0; -{===>} hisd_4_11=0; -{===>} hisd_4_12=0; -{===>} hisd_4_13=0; -{===>} hisd_4_14=0; -{===>} hisd_4_15=0; -{===>} hisd_4_16=0; -{===>} hisd_4_17=0; -{===>} hisd_4_18=0; -{===>} hisd_4_19=0; -{===>} hisd_4_20=0; -{===>} hisd_4_21=0; -{===>} hisd_4_22=0; -{===>} hisd_4_23=0; -{===>} hisd_4_24=0; -{===>} hisd_4_25=0; - -{* Number of HISD for molecule 5 *} -{===>} numhisd_5=0; - -{===>} hisd_5_1=0; -{===>} hisd_5_2=0; -{===>} hisd_5_3=0; -{===>} hisd_5_4=0; -{===>} hisd_5_5=0; -{===>} hisd_5_6=0; -{===>} hisd_5_7=0; -{===>} hisd_5_8=0; -{===>} hisd_5_9=0; -{===>} hisd_5_10=0; -{===>} hisd_5_11=0; -{===>} hisd_5_12=0; -{===>} hisd_5_13=0; -{===>} hisd_5_14=0; -{===>} hisd_5_15=0; -{===>} hisd_5_16=0; -{===>} hisd_5_17=0; -{===>} hisd_5_18=0; -{===>} hisd_5_19=0; -{===>} hisd_5_20=0; -{===>} hisd_5_21=0; -{===>} hisd_5_22=0; -{===>} hisd_5_23=0; -{===>} hisd_5_24=0; -{===>} hisd_5_25=0; - -{* Number of HISD for molecule 6 *} -{===>} numhisd_6=0; - -{===>} hisd_6_1=0; -{===>} hisd_6_2=0; -{===>} hisd_6_3=0; -{===>} hisd_6_4=0; -{===>} hisd_6_5=0; -{===>} hisd_6_6=0; -{===>} hisd_6_7=0; -{===>} hisd_6_8=0; -{===>} hisd_6_9=0; -{===>} hisd_6_10=0; -{===>} hisd_6_11=0; -{===>} hisd_6_12=0; -{===>} hisd_6_13=0; -{===>} hisd_6_14=0; -{===>} hisd_6_15=0; -{===>} hisd_6_16=0; -{===>} hisd_6_17=0; -{===>} hisd_6_18=0; -{===>} hisd_6_19=0; -{===>} hisd_6_20=0; -{===>} hisd_6_21=0; -{===>} hisd_6_22=0; -{===>} hisd_6_23=0; -{===>} hisd_6_24=0; -{===>} hisd_6_25=0; - -{* Number of HISD for molecule 7 *} -{===>} numhisd_7=0; - -{===>} hisd_7_1=0; -{===>} hisd_7_2=0; -{===>} hisd_7_3=0; -{===>} hisd_7_4=0; -{===>} hisd_7_5=0; -{===>} hisd_7_6=0; -{===>} hisd_7_7=0; -{===>} hisd_7_8=0; -{===>} hisd_7_9=0; -{===>} hisd_7_10=0; -{===>} hisd_7_11=0; -{===>} hisd_7_12=0; -{===>} hisd_7_13=0; -{===>} hisd_7_14=0; -{===>} hisd_7_15=0; -{===>} hisd_7_16=0; -{===>} hisd_7_17=0; -{===>} hisd_7_18=0; -{===>} hisd_7_19=0; -{===>} hisd_7_20=0; -{===>} hisd_7_21=0; -{===>} hisd_7_22=0; -{===>} hisd_7_23=0; -{===>} hisd_7_24=0; -{===>} hisd_7_25=0; - -{* Number of HISD for molecule 8 *} -{===>} numhisd_8=0; - -{===>} hisd_8_1=0; -{===>} hisd_8_2=0; -{===>} hisd_8_3=0; -{===>} hisd_8_4=0; -{===>} hisd_8_5=0; -{===>} hisd_8_6=0; -{===>} hisd_8_7=0; -{===>} hisd_8_8=0; -{===>} hisd_8_9=0; -{===>} hisd_8_10=0; -{===>} hisd_8_11=0; -{===>} hisd_8_12=0; -{===>} hisd_8_13=0; -{===>} hisd_8_14=0; -{===>} hisd_8_15=0; -{===>} hisd_8_16=0; -{===>} hisd_8_17=0; -{===>} hisd_8_18=0; -{===>} hisd_8_19=0; -{===>} hisd_8_20=0; -{===>} hisd_8_21=0; -{===>} hisd_8_22=0; -{===>} hisd_8_23=0; -{===>} hisd_8_24=0; -{===>} hisd_8_25=0; - -{* Number of HISD for molecule 9 *} -{===>} numhisd_9=0; - -{===>} hisd_9_1=0; -{===>} hisd_9_2=0; -{===>} hisd_9_3=0; -{===>} hisd_9_4=0; -{===>} hisd_9_5=0; -{===>} hisd_9_6=0; -{===>} hisd_9_7=0; -{===>} hisd_9_8=0; -{===>} hisd_9_9=0; -{===>} hisd_9_10=0; -{===>} hisd_9_11=0; -{===>} hisd_9_12=0; -{===>} hisd_9_13=0; -{===>} hisd_9_14=0; -{===>} hisd_9_15=0; -{===>} hisd_9_16=0; -{===>} hisd_9_17=0; -{===>} hisd_9_18=0; -{===>} hisd_9_19=0; -{===>} hisd_9_20=0; -{===>} hisd_9_21=0; -{===>} hisd_9_22=0; -{===>} hisd_9_23=0; -{===>} hisd_9_24=0; -{===>} hisd_9_25=0; - -{* Number of HISD for molecule 10 *} -{===>} numhisd_10=0; - -{===>} hisd_10_1=0; -{===>} hisd_10_2=0; -{===>} hisd_10_3=0; -{===>} hisd_10_4=0; -{===>} hisd_10_5=0; -{===>} hisd_10_6=0; -{===>} hisd_10_7=0; -{===>} hisd_10_8=0; -{===>} hisd_10_9=0; -{===>} hisd_10_10=0; -{===>} hisd_10_11=0; -{===>} hisd_10_12=0; -{===>} hisd_10_13=0; -{===>} hisd_10_14=0; -{===>} hisd_10_15=0; -{===>} hisd_10_16=0; -{===>} hisd_10_17=0; -{===>} hisd_10_18=0; -{===>} hisd_10_19=0; -{===>} hisd_10_20=0; -{===>} hisd_10_21=0; -{===>} hisd_10_22=0; -{===>} hisd_10_23=0; -{===>} hisd_10_24=0; -{===>} hisd_10_25=0; - -{* Number of HISD for molecule 11 *} -{===>} numhisd_11=0; - -{===>} hisd_11_1=0; -{===>} hisd_11_2=0; -{===>} hisd_11_3=0; -{===>} hisd_11_4=0; -{===>} hisd_11_5=0; -{===>} hisd_11_6=0; -{===>} hisd_11_7=0; -{===>} hisd_11_8=0; -{===>} hisd_11_9=0; -{===>} hisd_11_10=0; -{===>} hisd_11_11=0; -{===>} hisd_11_12=0; -{===>} hisd_11_13=0; -{===>} hisd_11_14=0; -{===>} hisd_11_15=0; -{===>} hisd_11_16=0; -{===>} hisd_11_17=0; -{===>} hisd_11_18=0; -{===>} hisd_11_19=0; -{===>} hisd_11_20=0; -{===>} hisd_11_21=0; -{===>} hisd_11_22=0; -{===>} hisd_11_23=0; -{===>} hisd_11_24=0; -{===>} hisd_11_25=0; - -{* Number of HISD for molecule 12 *} -{===>} numhisd_12=0; - -{===>} hisd_12_1=0; -{===>} hisd_12_2=0; -{===>} hisd_12_3=0; -{===>} hisd_12_4=0; -{===>} hisd_12_5=0; -{===>} hisd_12_6=0; -{===>} hisd_12_7=0; -{===>} hisd_12_8=0; -{===>} hisd_12_9=0; -{===>} hisd_12_10=0; -{===>} hisd_12_11=0; -{===>} hisd_12_12=0; -{===>} hisd_12_13=0; -{===>} hisd_12_14=0; -{===>} hisd_12_15=0; -{===>} hisd_12_16=0; -{===>} hisd_12_17=0; -{===>} hisd_12_18=0; -{===>} hisd_12_19=0; -{===>} hisd_12_20=0; -{===>} hisd_12_21=0; -{===>} hisd_12_22=0; -{===>} hisd_12_23=0; -{===>} hisd_12_24=0; -{===>} hisd_12_25=0; - -{* Number of HISD for molecule 13 *} -{===>} numhisd_13=0; - -{===>} hisd_13_1=0; -{===>} hisd_13_2=0; -{===>} hisd_13_3=0; -{===>} hisd_13_4=0; -{===>} hisd_13_5=0; -{===>} hisd_13_6=0; -{===>} hisd_13_7=0; -{===>} hisd_13_8=0; -{===>} hisd_13_9=0; -{===>} hisd_13_10=0; -{===>} hisd_13_11=0; -{===>} hisd_13_12=0; -{===>} hisd_13_13=0; -{===>} hisd_13_14=0; -{===>} hisd_13_15=0; -{===>} hisd_13_16=0; -{===>} hisd_13_17=0; -{===>} hisd_13_18=0; -{===>} hisd_13_19=0; -{===>} hisd_13_20=0; -{===>} hisd_13_21=0; -{===>} hisd_13_22=0; -{===>} hisd_13_23=0; -{===>} hisd_13_24=0; -{===>} hisd_13_25=0; - -{* Number of HISD for molecule 14 *} -{===>} numhisd_14=0; - -{===>} hisd_14_1=0; -{===>} hisd_14_2=0; -{===>} hisd_14_3=0; -{===>} hisd_14_4=0; -{===>} hisd_14_5=0; -{===>} hisd_14_6=0; -{===>} hisd_14_7=0; -{===>} hisd_14_8=0; -{===>} hisd_14_9=0; -{===>} hisd_14_10=0; -{===>} hisd_14_11=0; -{===>} hisd_14_12=0; -{===>} hisd_14_13=0; -{===>} hisd_14_14=0; -{===>} hisd_14_15=0; -{===>} hisd_14_16=0; -{===>} hisd_14_17=0; -{===>} hisd_14_18=0; -{===>} hisd_14_19=0; -{===>} hisd_14_20=0; -{===>} hisd_14_21=0; -{===>} hisd_14_22=0; -{===>} hisd_14_23=0; -{===>} hisd_14_24=0; -{===>} hisd_14_25=0; - -{* Number of HISD for molecule 15 *} -{===>} numhisd_15=0; - -{===>} hisd_15_1=0; -{===>} hisd_15_2=0; -{===>} hisd_15_3=0; -{===>} hisd_15_4=0; -{===>} hisd_15_5=0; -{===>} hisd_15_6=0; -{===>} hisd_15_7=0; -{===>} hisd_15_8=0; -{===>} hisd_15_9=0; -{===>} hisd_15_10=0; -{===>} hisd_15_11=0; -{===>} hisd_15_12=0; -{===>} hisd_15_13=0; -{===>} hisd_15_14=0; -{===>} hisd_15_15=0; -{===>} hisd_15_16=0; -{===>} hisd_15_17=0; -{===>} hisd_15_18=0; -{===>} hisd_15_19=0; -{===>} hisd_15_20=0; -{===>} hisd_15_21=0; -{===>} hisd_15_22=0; -{===>} hisd_15_23=0; -{===>} hisd_15_24=0; -{===>} hisd_15_25=0; - -{* Number of HISD for molecule 16 *} -{===>} numhisd_16=0; - -{===>} hisd_16_1=0; -{===>} hisd_16_2=0; -{===>} hisd_16_3=0; -{===>} hisd_16_4=0; -{===>} hisd_16_5=0; -{===>} hisd_16_6=0; -{===>} hisd_16_7=0; -{===>} hisd_16_8=0; -{===>} hisd_16_9=0; -{===>} hisd_16_10=0; -{===>} hisd_16_11=0; -{===>} hisd_16_12=0; -{===>} hisd_16_13=0; -{===>} hisd_16_14=0; -{===>} hisd_16_15=0; -{===>} hisd_16_16=0; -{===>} hisd_16_17=0; -{===>} hisd_16_18=0; -{===>} hisd_16_19=0; -{===>} hisd_16_20=0; -{===>} hisd_16_21=0; -{===>} hisd_16_22=0; -{===>} hisd_16_23=0; -{===>} hisd_16_24=0; -{===>} hisd_16_25=0; - -{* Number of HISD for molecule 17 *} -{===>} numhisd_17=0; - -{===>} hisd_17_1=0; -{===>} hisd_17_2=0; -{===>} hisd_17_3=0; -{===>} hisd_17_4=0; -{===>} hisd_17_5=0; -{===>} hisd_17_6=0; -{===>} hisd_17_7=0; -{===>} hisd_17_8=0; -{===>} hisd_17_9=0; -{===>} hisd_17_10=0; -{===>} hisd_17_11=0; -{===>} hisd_17_12=0; -{===>} hisd_17_13=0; -{===>} hisd_17_14=0; -{===>} hisd_17_15=0; -{===>} hisd_17_16=0; -{===>} hisd_17_17=0; -{===>} hisd_17_18=0; -{===>} hisd_17_19=0; -{===>} hisd_17_20=0; -{===>} hisd_17_21=0; -{===>} hisd_17_22=0; -{===>} hisd_17_23=0; -{===>} hisd_17_24=0; -{===>} hisd_17_25=0; - -{* Number of HISD for molecule 18 *} -{===>} numhisd_18=0; - -{===>} hisd_18_1=0; -{===>} hisd_18_2=0; -{===>} hisd_18_3=0; -{===>} hisd_18_4=0; -{===>} hisd_18_5=0; -{===>} hisd_18_6=0; -{===>} hisd_18_7=0; -{===>} hisd_18_8=0; -{===>} hisd_18_9=0; -{===>} hisd_18_10=0; -{===>} hisd_18_11=0; -{===>} hisd_18_12=0; -{===>} hisd_18_13=0; -{===>} hisd_18_14=0; -{===>} hisd_18_15=0; -{===>} hisd_18_16=0; -{===>} hisd_18_17=0; -{===>} hisd_18_18=0; -{===>} hisd_18_19=0; -{===>} hisd_18_20=0; -{===>} hisd_18_21=0; -{===>} hisd_18_22=0; -{===>} hisd_18_23=0; -{===>} hisd_18_24=0; -{===>} hisd_18_25=0; - -{* Number of HISD for molecule 19 *} -{===>} numhisd_19=0; - -{===>} hisd_19_1=0; -{===>} hisd_19_2=0; -{===>} hisd_19_3=0; -{===>} hisd_19_4=0; -{===>} hisd_19_5=0; -{===>} hisd_19_6=0; -{===>} hisd_19_7=0; -{===>} hisd_19_8=0; -{===>} hisd_19_9=0; -{===>} hisd_19_10=0; -{===>} hisd_19_11=0; -{===>} hisd_19_12=0; -{===>} hisd_19_13=0; -{===>} hisd_19_14=0; -{===>} hisd_19_15=0; -{===>} hisd_19_16=0; -{===>} hisd_19_17=0; -{===>} hisd_19_18=0; -{===>} hisd_19_19=0; -{===>} hisd_19_20=0; -{===>} hisd_19_21=0; -{===>} hisd_19_22=0; -{===>} hisd_19_23=0; -{===>} hisd_19_24=0; -{===>} hisd_19_25=0; - -{* Number of HISD for molecule 20 *} -{===>} numhisd_20=0; - -{===>} hisd_20_1=0; -{===>} hisd_20_2=0; -{===>} hisd_20_3=0; -{===>} hisd_20_4=0; -{===>} hisd_20_5=0; -{===>} hisd_20_6=0; -{===>} hisd_20_7=0; -{===>} hisd_20_8=0; -{===>} hisd_20_9=0; -{===>} hisd_20_10=0; -{===>} hisd_20_11=0; -{===>} hisd_20_12=0; -{===>} hisd_20_13=0; -{===>} hisd_20_14=0; -{===>} hisd_20_15=0; -{===>} hisd_20_16=0; -{===>} hisd_20_17=0; -{===>} hisd_20_18=0; -{===>} hisd_20_19=0; -{===>} hisd_20_20=0; -{===>} hisd_20_21=0; -{===>} hisd_20_22=0; -{===>} hisd_20_23=0; -{===>} hisd_20_24=0; -{===>} hisd_20_25=0; - -{* Patch to change doubly protonated HIS to singly protonated histidine (HE1) *} -{* just give the residue number of the histidines for the HISD patch, set them to zero if you don't want them *} - -{* Number of HISE for molecule 1 *} -{===>} numhise_1=0; - -{===>} hise_1_1=0; -{===>} hise_1_2=0; -{===>} hise_1_3=0; -{===>} hise_1_4=0; -{===>} hise_1_5=0; -{===>} hise_1_6=0; -{===>} hise_1_7=0; -{===>} hise_1_8=0; -{===>} hise_1_9=0; -{===>} hise_1_10=0; -{===>} hise_1_11=0; -{===>} hise_1_12=0; -{===>} hise_1_13=0; -{===>} hise_1_14=0; -{===>} hise_1_15=0; -{===>} hise_1_16=0; -{===>} hise_1_17=0; -{===>} hise_1_18=0; -{===>} hise_1_19=0; -{===>} hise_1_20=0; -{===>} hise_1_21=0; -{===>} hise_1_22=0; -{===>} hise_1_23=0; -{===>} hise_1_24=0; -{===>} hise_1_25=0; - -{* Number of hise for molecule 2 *} -{===>} numhise_2=0; - -{===>} hise_2_1=0; -{===>} hise_2_2=0; -{===>} hise_2_3=0; -{===>} hise_2_4=0; -{===>} hise_2_5=0; -{===>} hise_2_6=0; -{===>} hise_2_7=0; -{===>} hise_2_8=0; -{===>} hise_2_9=0; -{===>} hise_2_10=0; -{===>} hise_2_11=0; -{===>} hise_2_12=0; -{===>} hise_2_13=0; -{===>} hise_2_14=0; -{===>} hise_2_15=0; -{===>} hise_2_16=0; -{===>} hise_2_17=0; -{===>} hise_2_18=0; -{===>} hise_2_19=0; -{===>} hise_2_20=0; -{===>} hise_2_21=0; -{===>} hise_2_22=0; -{===>} hise_2_23=0; -{===>} hise_2_24=0; -{===>} hise_2_25=0; - -{* Number of hise for molecule 3 *} -{===>} numhise_3=0; - -{===>} hise_3_1=0; -{===>} hise_3_2=0; -{===>} hise_3_3=0; -{===>} hise_3_4=0; -{===>} hise_3_5=0; -{===>} hise_3_6=0; -{===>} hise_3_7=0; -{===>} hise_3_8=0; -{===>} hise_3_9=0; -{===>} hise_3_10=0; -{===>} hise_3_11=0; -{===>} hise_3_12=0; -{===>} hise_3_13=0; -{===>} hise_3_14=0; -{===>} hise_3_15=0; -{===>} hise_3_16=0; -{===>} hise_3_17=0; -{===>} hise_3_18=0; -{===>} hise_3_19=0; -{===>} hise_3_20=0; -{===>} hise_3_21=0; -{===>} hise_3_22=0; -{===>} hise_3_23=0; -{===>} hise_3_24=0; -{===>} hise_3_25=0; - -{* Number of hise for molecule 4 *} -{===>} numhise_4=0; - -{===>} hise_4_1=0; -{===>} hise_4_2=0; -{===>} hise_4_3=0; -{===>} hise_4_4=0; -{===>} hise_4_5=0; -{===>} hise_4_6=0; -{===>} hise_4_7=0; -{===>} hise_4_8=0; -{===>} hise_4_9=0; -{===>} hise_4_10=0; -{===>} hise_4_11=0; -{===>} hise_4_12=0; -{===>} hise_4_13=0; -{===>} hise_4_14=0; -{===>} hise_4_15=0; -{===>} hise_4_16=0; -{===>} hise_4_17=0; -{===>} hise_4_18=0; -{===>} hise_4_19=0; -{===>} hise_4_20=0; -{===>} hise_4_21=0; -{===>} hise_4_22=0; -{===>} hise_4_23=0; -{===>} hise_4_24=0; -{===>} hise_4_25=0; - -{* Number of hise for molecule 5 *} -{===>} numhise_5=0; - -{===>} hise_5_1=0; -{===>} hise_5_2=0; -{===>} hise_5_3=0; -{===>} hise_5_4=0; -{===>} hise_5_5=0; -{===>} hise_5_6=0; -{===>} hise_5_7=0; -{===>} hise_5_8=0; -{===>} hise_5_9=0; -{===>} hise_5_10=0; -{===>} hise_5_11=0; -{===>} hise_5_12=0; -{===>} hise_5_13=0; -{===>} hise_5_14=0; -{===>} hise_5_15=0; -{===>} hise_5_16=0; -{===>} hise_5_17=0; -{===>} hise_5_18=0; -{===>} hise_5_19=0; -{===>} hise_5_20=0; -{===>} hise_5_21=0; -{===>} hise_5_22=0; -{===>} hise_5_23=0; -{===>} hise_5_24=0; -{===>} hise_5_25=0; - -{* Number of hise for molecule 6 *} -{===>} numhise_6=0; - -{===>} hise_6_1=0; -{===>} hise_6_2=0; -{===>} hise_6_3=0; -{===>} hise_6_4=0; -{===>} hise_6_5=0; -{===>} hise_6_6=0; -{===>} hise_6_7=0; -{===>} hise_6_8=0; -{===>} hise_6_9=0; -{===>} hise_6_10=0; -{===>} hise_6_11=0; -{===>} hise_6_12=0; -{===>} hise_6_13=0; -{===>} hise_6_14=0; -{===>} hise_6_15=0; -{===>} hise_6_16=0; -{===>} hise_6_17=0; -{===>} hise_6_18=0; -{===>} hise_6_19=0; -{===>} hise_6_20=0; -{===>} hise_6_21=0; -{===>} hise_6_22=0; -{===>} hise_6_23=0; -{===>} hise_6_24=0; -{===>} hise_6_25=0; - -{* Number of hise for molecule 7 *} -{===>} numhise_7=0; - -{===>} hise_7_1=0; -{===>} hise_7_2=0; -{===>} hise_7_3=0; -{===>} hise_7_4=0; -{===>} hise_7_5=0; -{===>} hise_7_6=0; -{===>} hise_7_7=0; -{===>} hise_7_8=0; -{===>} hise_7_9=0; -{===>} hise_7_10=0; -{===>} hise_7_11=0; -{===>} hise_7_12=0; -{===>} hise_7_13=0; -{===>} hise_7_14=0; -{===>} hise_7_15=0; -{===>} hise_7_16=0; -{===>} hise_7_17=0; -{===>} hise_7_18=0; -{===>} hise_7_19=0; -{===>} hise_7_20=0; -{===>} hise_7_21=0; -{===>} hise_7_22=0; -{===>} hise_7_23=0; -{===>} hise_7_24=0; -{===>} hise_7_25=0; - -{* Number of hise for molecule 8 *} -{===>} numhise_8=0; - -{===>} hise_8_1=0; -{===>} hise_8_2=0; -{===>} hise_8_3=0; -{===>} hise_8_4=0; -{===>} hise_8_5=0; -{===>} hise_8_6=0; -{===>} hise_8_7=0; -{===>} hise_8_8=0; -{===>} hise_8_9=0; -{===>} hise_8_10=0; -{===>} hise_8_11=0; -{===>} hise_8_12=0; -{===>} hise_8_13=0; -{===>} hise_8_14=0; -{===>} hise_8_15=0; -{===>} hise_8_16=0; -{===>} hise_8_17=0; -{===>} hise_8_18=0; -{===>} hise_8_19=0; -{===>} hise_8_20=0; -{===>} hise_8_21=0; -{===>} hise_8_22=0; -{===>} hise_8_23=0; -{===>} hise_8_24=0; -{===>} hise_8_25=0; - -{* Number of hise for molecule 9 *} -{===>} numhise_9=0; - -{===>} hise_9_1=0; -{===>} hise_9_2=0; -{===>} hise_9_3=0; -{===>} hise_9_4=0; -{===>} hise_9_5=0; -{===>} hise_9_6=0; -{===>} hise_9_7=0; -{===>} hise_9_8=0; -{===>} hise_9_9=0; -{===>} hise_9_10=0; -{===>} hise_9_11=0; -{===>} hise_9_12=0; -{===>} hise_9_13=0; -{===>} hise_9_14=0; -{===>} hise_9_15=0; -{===>} hise_9_16=0; -{===>} hise_9_17=0; -{===>} hise_9_18=0; -{===>} hise_9_19=0; -{===>} hise_9_20=0; -{===>} hise_9_21=0; -{===>} hise_9_22=0; -{===>} hise_9_23=0; -{===>} hise_9_24=0; -{===>} hise_9_25=0; - -{* Number of hise for molecule 10 *} -{===>} numhise_10=0; - -{===>} hise_10_1=0; -{===>} hise_10_2=0; -{===>} hise_10_3=0; -{===>} hise_10_4=0; -{===>} hise_10_5=0; -{===>} hise_10_6=0; -{===>} hise_10_7=0; -{===>} hise_10_8=0; -{===>} hise_10_9=0; -{===>} hise_10_10=0; -{===>} hise_10_11=0; -{===>} hise_10_12=0; -{===>} hise_10_13=0; -{===>} hise_10_14=0; -{===>} hise_10_15=0; -{===>} hise_10_16=0; -{===>} hise_10_17=0; -{===>} hise_10_18=0; -{===>} hise_10_19=0; -{===>} hise_10_20=0; -{===>} hise_10_21=0; -{===>} hise_10_22=0; -{===>} hise_10_23=0; -{===>} hise_10_24=0; -{===>} hise_10_25=0; - -{* Number of hise for molecule 11 *} -{===>} numhise_11=0; - -{===>} hise_11_1=0; -{===>} hise_11_2=0; -{===>} hise_11_3=0; -{===>} hise_11_4=0; -{===>} hise_11_5=0; -{===>} hise_11_6=0; -{===>} hise_11_7=0; -{===>} hise_11_8=0; -{===>} hise_11_9=0; -{===>} hise_11_10=0; -{===>} hise_11_11=0; -{===>} hise_11_12=0; -{===>} hise_11_13=0; -{===>} hise_11_14=0; -{===>} hise_11_15=0; -{===>} hise_11_16=0; -{===>} hise_11_17=0; -{===>} hise_11_18=0; -{===>} hise_11_19=0; -{===>} hise_11_20=0; -{===>} hise_11_21=0; -{===>} hise_11_22=0; -{===>} hise_11_23=0; -{===>} hise_11_24=0; -{===>} hise_11_25=0; - -{* Number of hise for molecule 12 *} -{===>} numhise_12=0; - -{===>} hise_12_1=0; -{===>} hise_12_2=0; -{===>} hise_12_3=0; -{===>} hise_12_4=0; -{===>} hise_12_5=0; -{===>} hise_12_6=0; -{===>} hise_12_7=0; -{===>} hise_12_8=0; -{===>} hise_12_9=0; -{===>} hise_12_10=0; -{===>} hise_12_11=0; -{===>} hise_12_12=0; -{===>} hise_12_13=0; -{===>} hise_12_14=0; -{===>} hise_12_15=0; -{===>} hise_12_16=0; -{===>} hise_12_17=0; -{===>} hise_12_18=0; -{===>} hise_12_19=0; -{===>} hise_12_20=0; -{===>} hise_12_21=0; -{===>} hise_12_22=0; -{===>} hise_12_23=0; -{===>} hise_12_24=0; -{===>} hise_12_25=0; - -{* Number of hise for molecule 13 *} -{===>} numhise_13=0; - -{===>} hise_13_1=0; -{===>} hise_13_2=0; -{===>} hise_13_3=0; -{===>} hise_13_4=0; -{===>} hise_13_5=0; -{===>} hise_13_6=0; -{===>} hise_13_7=0; -{===>} hise_13_8=0; -{===>} hise_13_9=0; -{===>} hise_13_10=0; -{===>} hise_13_11=0; -{===>} hise_13_12=0; -{===>} hise_13_13=0; -{===>} hise_13_14=0; -{===>} hise_13_15=0; -{===>} hise_13_16=0; -{===>} hise_13_17=0; -{===>} hise_13_18=0; -{===>} hise_13_19=0; -{===>} hise_13_20=0; -{===>} hise_13_21=0; -{===>} hise_13_22=0; -{===>} hise_13_23=0; -{===>} hise_13_24=0; -{===>} hise_13_25=0; - -{* Number of hise for molecule 14 *} -{===>} numhise_14=0; - -{===>} hise_14_1=0; -{===>} hise_14_2=0; -{===>} hise_14_3=0; -{===>} hise_14_4=0; -{===>} hise_14_5=0; -{===>} hise_14_6=0; -{===>} hise_14_7=0; -{===>} hise_14_8=0; -{===>} hise_14_9=0; -{===>} hise_14_10=0; -{===>} hise_14_11=0; -{===>} hise_14_12=0; -{===>} hise_14_13=0; -{===>} hise_14_14=0; -{===>} hise_14_15=0; -{===>} hise_14_16=0; -{===>} hise_14_17=0; -{===>} hise_14_18=0; -{===>} hise_14_19=0; -{===>} hise_14_20=0; -{===>} hise_14_21=0; -{===>} hise_14_22=0; -{===>} hise_14_23=0; -{===>} hise_14_24=0; -{===>} hise_14_25=0; - -{* Number of hise for molecule 15 *} -{===>} numhise_15=0; - -{===>} hise_15_1=0; -{===>} hise_15_2=0; -{===>} hise_15_3=0; -{===>} hise_15_4=0; -{===>} hise_15_5=0; -{===>} hise_15_6=0; -{===>} hise_15_7=0; -{===>} hise_15_8=0; -{===>} hise_15_9=0; -{===>} hise_15_10=0; -{===>} hise_15_11=0; -{===>} hise_15_12=0; -{===>} hise_15_13=0; -{===>} hise_15_14=0; -{===>} hise_15_15=0; -{===>} hise_15_16=0; -{===>} hise_15_17=0; -{===>} hise_15_18=0; -{===>} hise_15_19=0; -{===>} hise_15_20=0; -{===>} hise_15_21=0; -{===>} hise_15_22=0; -{===>} hise_15_23=0; -{===>} hise_15_24=0; -{===>} hise_15_25=0; - -{* Number of hise for molecule 16 *} -{===>} numhise_16=0; - -{===>} hise_16_1=0; -{===>} hise_16_2=0; -{===>} hise_16_3=0; -{===>} hise_16_4=0; -{===>} hise_16_5=0; -{===>} hise_16_6=0; -{===>} hise_16_7=0; -{===>} hise_16_8=0; -{===>} hise_16_9=0; -{===>} hise_16_10=0; -{===>} hise_16_11=0; -{===>} hise_16_12=0; -{===>} hise_16_13=0; -{===>} hise_16_14=0; -{===>} hise_16_15=0; -{===>} hise_16_16=0; -{===>} hise_16_17=0; -{===>} hise_16_18=0; -{===>} hise_16_19=0; -{===>} hise_16_20=0; -{===>} hise_16_21=0; -{===>} hise_16_22=0; -{===>} hise_16_23=0; -{===>} hise_16_24=0; -{===>} hise_16_25=0; - -{* Number of hise for molecule 17 *} -{===>} numhise_17=0; - -{===>} hise_17_1=0; -{===>} hise_17_2=0; -{===>} hise_17_3=0; -{===>} hise_17_4=0; -{===>} hise_17_5=0; -{===>} hise_17_6=0; -{===>} hise_17_7=0; -{===>} hise_17_8=0; -{===>} hise_17_9=0; -{===>} hise_17_10=0; -{===>} hise_17_11=0; -{===>} hise_17_12=0; -{===>} hise_17_13=0; -{===>} hise_17_14=0; -{===>} hise_17_15=0; -{===>} hise_17_16=0; -{===>} hise_17_17=0; -{===>} hise_17_18=0; -{===>} hise_17_19=0; -{===>} hise_17_20=0; -{===>} hise_17_21=0; -{===>} hise_17_22=0; -{===>} hise_17_23=0; -{===>} hise_17_24=0; -{===>} hise_17_25=0; - -{* Number of hise for molecule 18 *} -{===>} numhise_18=0; - -{===>} hise_18_1=0; -{===>} hise_18_2=0; -{===>} hise_18_3=0; -{===>} hise_18_4=0; -{===>} hise_18_5=0; -{===>} hise_18_6=0; -{===>} hise_18_7=0; -{===>} hise_18_8=0; -{===>} hise_18_9=0; -{===>} hise_18_10=0; -{===>} hise_18_11=0; -{===>} hise_18_12=0; -{===>} hise_18_13=0; -{===>} hise_18_14=0; -{===>} hise_18_15=0; -{===>} hise_18_16=0; -{===>} hise_18_17=0; -{===>} hise_18_18=0; -{===>} hise_18_19=0; -{===>} hise_18_20=0; -{===>} hise_18_21=0; -{===>} hise_18_22=0; -{===>} hise_18_23=0; -{===>} hise_18_24=0; -{===>} hise_18_25=0; - -{* Number of hise for molecule 19 *} -{===>} numhise_19=0; - -{===>} hise_19_1=0; -{===>} hise_19_2=0; -{===>} hise_19_3=0; -{===>} hise_19_4=0; -{===>} hise_19_5=0; -{===>} hise_19_6=0; -{===>} hise_19_7=0; -{===>} hise_19_8=0; -{===>} hise_19_9=0; -{===>} hise_19_10=0; -{===>} hise_19_11=0; -{===>} hise_19_12=0; -{===>} hise_19_13=0; -{===>} hise_19_14=0; -{===>} hise_19_15=0; -{===>} hise_19_16=0; -{===>} hise_19_17=0; -{===>} hise_19_18=0; -{===>} hise_19_19=0; -{===>} hise_19_20=0; -{===>} hise_19_21=0; -{===>} hise_19_22=0; -{===>} hise_19_23=0; -{===>} hise_19_24=0; -{===>} hise_19_25=0; - -{* Number of hise for molecule 20 *} -{===>} numhise_20=0; - -{===>} hise_20_1=0; -{===>} hise_20_2=0; -{===>} hise_20_3=0; -{===>} hise_20_4=0; -{===>} hise_20_5=0; -{===>} hise_20_6=0; -{===>} hise_20_7=0; -{===>} hise_20_8=0; -{===>} hise_20_9=0; -{===>} hise_20_10=0; -{===>} hise_20_11=0; -{===>} hise_20_12=0; -{===>} hise_20_13=0; -{===>} hise_20_14=0; -{===>} hise_20_15=0; -{===>} hise_20_16=0; -{===>} hise_20_17=0; -{===>} hise_20_18=0; -{===>} hise_20_19=0; -{===>} hise_20_20=0; -{===>} hise_20_21=0; -{===>} hise_20_22=0; -{===>} hise_20_23=0; -{===>} hise_20_24=0; -{===>} hise_20_25=0; - - -{========= Definition of semi-flexible interface ============} -{* Define the interface of each molecule.*} -{* Side-chains and backbone of these residues will be allowed to move during semi-flexible refinement*} - -{* number of semi-flexible segments for molecule 1 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_1=-1; - -{* Residues of molecule 1 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} - -{===>} start_seg_1_1=""; -{===>} end_seg_1_1=""; -{===>} start_seg_1_2=""; -{===>} end_seg_1_2=""; -{===>} start_seg_1_3=""; -{===>} end_seg_1_3=""; -{===>} start_seg_1_4=""; -{===>} end_seg_1_4=""; -{===>} start_seg_1_5=""; -{===>} end_seg_1_5=""; -{===>} start_seg_1_6=""; -{===>} end_seg_1_6=""; -{===>} start_seg_1_7=""; -{===>} end_seg_1_7=""; -{===>} start_seg_1_8=""; -{===>} end_seg_1_8=""; -{===>} start_seg_1_9=""; -{===>} end_seg_1_9=""; -{===>} start_seg_1_10=""; -{===>} end_seg_1_10=""; - -{* number of semi-flexible segments for molecule 2 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_2=-1; - -{* Residues of molecule 2 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_2_1=""; -{===>} end_seg_2_1=""; -{===>} start_seg_2_2=""; -{===>} end_seg_2_2=""; -{===>} start_seg_2_3=""; -{===>} end_seg_2_3=""; -{===>} start_seg_2_4=""; -{===>} end_seg_2_4=""; -{===>} start_seg_2_5=""; -{===>} end_seg_2_5=""; -{===>} start_seg_2_6=""; -{===>} end_seg_2_6=""; -{===>} start_seg_2_7=""; -{===>} end_seg_2_7=""; -{===>} start_seg_2_8=""; -{===>} end_seg_2_8=""; -{===>} start_seg_2_9=""; -{===>} end_seg_2_9=""; -{===>} start_seg_2_10=""; -{===>} end_seg_2_10=""; - -{* number of semi-flexible segments for molecule 3 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_3=-1; - -{* Residues of molecule 3 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_3_1=""; -{===>} end_seg_3_1=""; -{===>} start_seg_3_2=""; -{===>} end_seg_3_2=""; -{===>} start_seg_3_3=""; -{===>} end_seg_3_3=""; -{===>} start_seg_3_4=""; -{===>} end_seg_3_4=""; -{===>} start_seg_3_5=""; -{===>} end_seg_3_5=""; -{===>} start_seg_3_6=""; -{===>} end_seg_3_6=""; -{===>} start_seg_3_7=""; -{===>} end_seg_3_7=""; -{===>} start_seg_3_8=""; -{===>} end_seg_3_8=""; -{===>} start_seg_3_9=""; -{===>} end_seg_3_9=""; -{===>} start_seg_3_10=""; -{===>} end_seg_3_10=""; - -{* number of semi-flexible segments for molecule 4 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_4=-1; - -{* Residues of molecule 4 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_4_1=""; -{===>} end_seg_4_1=""; -{===>} start_seg_4_2=""; -{===>} end_seg_4_2=""; -{===>} start_seg_4_3=""; -{===>} end_seg_4_3=""; -{===>} start_seg_4_4=""; -{===>} end_seg_4_4=""; -{===>} start_seg_4_5=""; -{===>} end_seg_4_5=""; -{===>} start_seg_4_6=""; -{===>} end_seg_4_6=""; -{===>} start_seg_4_7=""; -{===>} end_seg_4_7=""; -{===>} start_seg_4_8=""; -{===>} end_seg_4_8=""; -{===>} start_seg_4_9=""; -{===>} end_seg_4_9=""; -{===>} start_seg_4_10=""; -{===>} end_seg_4_10=""; - -{* number of semi-flexible segments for molecule 5 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_5=-1; - -{* Residues of molecule 5 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_5_1=""; -{===>} end_seg_5_1=""; -{===>} start_seg_5_2=""; -{===>} end_seg_5_2=""; -{===>} start_seg_5_3=""; -{===>} end_seg_5_3=""; -{===>} start_seg_5_4=""; -{===>} end_seg_5_4=""; -{===>} start_seg_5_5=""; -{===>} end_seg_5_5=""; -{===>} start_seg_5_6=""; -{===>} end_seg_5_6=""; -{===>} start_seg_5_7=""; -{===>} end_seg_5_7=""; -{===>} start_seg_5_8=""; -{===>} end_seg_5_8=""; -{===>} start_seg_5_9=""; -{===>} end_seg_5_9=""; -{===>} start_seg_5_10=""; -{===>} end_seg_5_10=""; - -{* number of semi-flexible segments for molecule 6 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_6=-1; - -{* Residues of molecule 6 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_1=""; -{===>} end_seg_1=""; -{===>} start_seg_2=""; -{===>} end_seg_2=""; -{===>} start_seg_3=""; -{===>} end_seg_3=""; -{===>} start_seg_4=""; -{===>} end_seg_4=""; -{===>} start_seg_5=""; -{===>} end_seg_5=""; -{===>} start_seg_6=""; -{===>} end_seg_6=""; -{===>} start_seg_7=""; -{===>} end_seg_7=""; -{===>} start_seg_8=""; -{===>} end_seg_8=""; -{===>} start_seg_9=""; -{===>} end_seg_9=""; -{===>} start_seg_10=""; -{===>} end_seg_10=""; - -{* number of semi-flexible segments for molecule 7 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_7=-1; - -{* Residues of molecule 7 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_7_1=""; -{===>} end_seg_7_1=""; -{===>} start_seg_7_2=""; -{===>} end_seg_7_2=""; -{===>} start_seg_7_3=""; -{===>} end_seg_7_3=""; -{===>} start_seg_7_4=""; -{===>} end_seg_7_4=""; -{===>} start_seg_7_5=""; -{===>} end_seg_7_5=""; -{===>} start_seg_7_6=""; -{===>} end_seg_7_6=""; -{===>} start_seg_7_7=""; -{===>} end_seg_7_7=""; -{===>} start_seg_7_8=""; -{===>} end_seg_7_8=""; -{===>} start_seg_7_9=""; -{===>} end_seg_7_9=""; -{===>} start_seg_7_10=""; -{===>} end_seg_7_10=""; - -{* number of semi-flexible segments for molecule 8 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_8=-1; - -{* Residues of molecule 8 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_8_1=""; -{===>} end_seg_8_1=""; -{===>} start_seg_8_2=""; -{===>} end_seg_8_2=""; -{===>} start_seg_8_3=""; -{===>} end_seg_8_3=""; -{===>} start_seg_8_4=""; -{===>} end_seg_8_4=""; -{===>} start_seg_8_5=""; -{===>} end_seg_8_5=""; -{===>} start_seg_8_6=""; -{===>} end_seg_8_6=""; -{===>} start_seg_8_7=""; -{===>} end_seg_8_7=""; -{===>} start_seg_8_8=""; -{===>} end_seg_8_8=""; -{===>} start_seg_8_9=""; -{===>} end_seg_8_9=""; -{===>} start_seg_8_10=""; -{===>} end_seg_8_10=""; - -{* number of semi-flexible segments for molecule 9 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_9=-1; - -{* Residues of molecule 9 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_9_1=""; -{===>} end_seg_9_1=""; -{===>} start_seg_9_2=""; -{===>} end_seg_9_2=""; -{===>} start_seg_9_3=""; -{===>} end_seg_9_3=""; -{===>} start_seg_9_4=""; -{===>} end_seg_9_4=""; -{===>} start_seg_9_5=""; -{===>} end_seg_9_5=""; -{===>} start_seg_9_6=""; -{===>} end_seg_9_6=""; -{===>} start_seg_9_7=""; -{===>} end_seg_9_7=""; -{===>} start_seg_9_8=""; -{===>} end_seg_9_8=""; -{===>} start_seg_9_9=""; -{===>} end_seg_9_9=""; -{===>} start_seg_9_10=""; -{===>} end_seg_9_10=""; - -{* number of semi-flexible segments for molecule 10 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_10=-1; - -{* Residues of molecule 10 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_10_1=""; -{===>} end_seg_10_1=""; -{===>} start_seg_10_2=""; -{===>} end_seg_10_2=""; -{===>} start_seg_10_3=""; -{===>} end_seg_10_3=""; -{===>} start_seg_10_4=""; -{===>} end_seg_10_4=""; -{===>} start_seg_10_5=""; -{===>} end_seg_10_5=""; -{===>} start_seg_10_6=""; -{===>} end_seg_10_6=""; -{===>} start_seg_10_7=""; -{===>} end_seg_10_7=""; -{===>} start_seg_10_8=""; -{===>} end_seg_10_8=""; -{===>} start_seg_10_9=""; -{===>} end_seg_10_9=""; -{===>} start_seg_10_10=""; -{===>} end_seg_10_10=""; - -{* number of semi-flexible segments for molecule 11 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_11=-1; - -{* Residues of molecule 11 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_11_1=""; -{===>} end_seg_11_1=""; -{===>} start_seg_11_2=""; -{===>} end_seg_11_2=""; -{===>} start_seg_11_3=""; -{===>} end_seg_11_3=""; -{===>} start_seg_11_4=""; -{===>} end_seg_11_4=""; -{===>} start_seg_11_5=""; -{===>} end_seg_11_5=""; -{===>} start_seg_11_6=""; -{===>} end_seg_11_6=""; -{===>} start_seg_11_7=""; -{===>} end_seg_11_7=""; -{===>} start_seg_11_8=""; -{===>} end_seg_11_8=""; -{===>} start_seg_11_9=""; -{===>} end_seg_11_9=""; -{===>} start_seg_11_10=""; -{===>} end_seg_11_10=""; - -{* number of semi-flexible segments for molecule 12 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_12=-1; - -{* Residues of molecule 12 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_12_1=""; -{===>} end_seg_12_1=""; -{===>} start_seg_12_2=""; -{===>} end_seg_12_2=""; -{===>} start_seg_12_3=""; -{===>} end_seg_12_3=""; -{===>} start_seg_12_4=""; -{===>} end_seg_12_4=""; -{===>} start_seg_12_5=""; -{===>} end_seg_12_5=""; -{===>} start_seg_12_6=""; -{===>} end_seg_12_6=""; -{===>} start_seg_12_7=""; -{===>} end_seg_12_7=""; -{===>} start_seg_12_8=""; -{===>} end_seg_12_8=""; -{===>} start_seg_12_9=""; -{===>} end_seg_12_9=""; -{===>} start_seg_12_10=""; -{===>} end_seg_12_10=""; - -{* number of semi-flexible segments for molecule 13 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_13=-1; - -{* Residues of molecule 13 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_13_1=""; -{===>} end_seg_13_1=""; -{===>} start_seg_13_2=""; -{===>} end_seg_13_2=""; -{===>} start_seg_13_3=""; -{===>} end_seg_13_3=""; -{===>} start_seg_13_4=""; -{===>} end_seg_13_4=""; -{===>} start_seg_13_5=""; -{===>} end_seg_13_5=""; -{===>} start_seg_13_6=""; -{===>} end_seg_13_6=""; -{===>} start_seg_13_7=""; -{===>} end_seg_13_7=""; -{===>} start_seg_13_8=""; -{===>} end_seg_13_8=""; -{===>} start_seg_13_9=""; -{===>} end_seg_13_9=""; -{===>} start_seg_13_10=""; -{===>} end_seg_13_10=""; - -{* number of semi-flexible segments for molecule 14 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_14=-1; - -{* Residues of molecule 14 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_14_1=""; -{===>} end_seg_14_1=""; -{===>} start_seg_14_2=""; -{===>} end_seg_14_2=""; -{===>} start_seg_14_3=""; -{===>} end_seg_14_3=""; -{===>} start_seg_14_4=""; -{===>} end_seg_14_4=""; -{===>} start_seg_14_5=""; -{===>} end_seg_14_5=""; -{===>} start_seg_14_6=""; -{===>} end_seg_14_6=""; -{===>} start_seg_14_7=""; -{===>} end_seg_14_7=""; -{===>} start_seg_14_8=""; -{===>} end_seg_14_8=""; -{===>} start_seg_14_9=""; -{===>} end_seg_14_9=""; -{===>} start_seg_14_10=""; -{===>} end_seg_14_10=""; - -{* number of semi-flexible segments for molecule 15 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_15=-1; - -{* Residues of molecule 15 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_15_1=""; -{===>} end_seg_15_1=""; -{===>} start_seg_15_2=""; -{===>} end_seg_15_2=""; -{===>} start_seg_15_3=""; -{===>} end_seg_15_3=""; -{===>} start_seg_15_4=""; -{===>} end_seg_15_4=""; -{===>} start_seg_15_5=""; -{===>} end_seg_15_5=""; -{===>} start_seg_15_6=""; -{===>} end_seg_15_6=""; -{===>} start_seg_15_7=""; -{===>} end_seg_15_7=""; -{===>} start_seg_15_8=""; -{===>} end_seg_15_8=""; -{===>} start_seg_15_9=""; -{===>} end_seg_15_9=""; -{===>} start_seg_15_10=""; -{===>} end_seg_15_10=""; - -{* number of semi-flexible segments for molecule 16 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_16=-1; - -{* Residues of molecule 16 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_16_1=""; -{===>} end_seg_16_1=""; -{===>} start_seg_16_2=""; -{===>} end_seg_16_2=""; -{===>} start_seg_16_3=""; -{===>} end_seg_16_3=""; -{===>} start_seg_16_4=""; -{===>} end_seg_16_4=""; -{===>} start_seg_16_5=""; -{===>} end_seg_16_5=""; -{===>} start_seg_16_6=""; -{===>} end_seg_16_6=""; -{===>} start_seg_16_7=""; -{===>} end_seg_16_7=""; -{===>} start_seg_16_8=""; -{===>} end_seg_16_8=""; -{===>} start_seg_16_9=""; -{===>} end_seg_16_9=""; -{===>} start_seg_16_10=""; -{===>} end_seg_16_10=""; - -{* number of semi-flexible segments for molecule 17 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_17=-1; - -{* Residues of molecule 17 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_17_1=""; -{===>} end_seg_17_1=""; -{===>} start_seg_17_2=""; -{===>} end_seg_17_2=""; -{===>} start_seg_17_3=""; -{===>} end_seg_17_3=""; -{===>} start_seg_17_4=""; -{===>} end_seg_17_4=""; -{===>} start_seg_17_5=""; -{===>} end_seg_17_5=""; -{===>} start_seg_17_6=""; -{===>} end_seg_17_6=""; -{===>} start_seg_17_7=""; -{===>} end_seg_17_7=""; -{===>} start_seg_17_8=""; -{===>} end_seg_17_8=""; -{===>} start_seg_17_9=""; -{===>} end_seg_17_9=""; -{===>} start_seg_17_10=""; -{===>} end_seg_17_10=""; - -{* number of semi-flexible segments for molecule 18 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_18=-1; - -{* Residues of molecule 18 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_18_1=""; -{===>} end_seg_18_1=""; -{===>} start_seg_18_2=""; -{===>} end_seg_18_2=""; -{===>} start_seg_18_3=""; -{===>} end_seg_18_3=""; -{===>} start_seg_18_4=""; -{===>} end_seg_18_4=""; -{===>} start_seg_18_5=""; -{===>} end_seg_18_5=""; -{===>} start_seg_18_6=""; -{===>} end_seg_18_6=""; -{===>} start_seg_18_7=""; -{===>} end_seg_18_7=""; -{===>} start_seg_18_8=""; -{===>} end_seg_18_8=""; -{===>} start_seg_18_9=""; -{===>} end_seg_18_9=""; -{===>} start_seg_18_10=""; -{===>} end_seg_18_10=""; - -{* number of semi-flexible segments for molecule 19 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_19=-1; - -{* Residues of molecule 19 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_19_1=""; -{===>} end_seg_19_1=""; -{===>} start_seg_19_2=""; -{===>} end_seg_19_2=""; -{===>} start_seg_19_3=""; -{===>} end_seg_19_3=""; -{===>} start_seg_19_4=""; -{===>} end_seg_19_4=""; -{===>} start_seg_19_5=""; -{===>} end_seg_19_5=""; -{===>} start_seg_19_6=""; -{===>} end_seg_19_6=""; -{===>} start_seg_19_7=""; -{===>} end_seg_19_7=""; -{===>} start_seg_19_8=""; -{===>} end_seg_19_8=""; -{===>} start_seg_19_9=""; -{===>} end_seg_19_9=""; -{===>} start_seg_19_10=""; -{===>} end_seg_19_10=""; - -{* number of semi-flexible segments for molecule 20 (-1 for automated mode) *} -{* Note that current max is 10 (edit the run.cns to add more segments *} - -{===>} nseg_20=-1; - -{* Residues of molecule 20 at interface *} -{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +} -{===>} start_seg_20_1=""; -{===>} end_seg_20_1=""; -{===>} start_seg_20_2=""; -{===>} end_seg_20_2=""; -{===>} start_seg_20_3=""; -{===>} end_seg_20_3=""; -{===>} start_seg_20_4=""; -{===>} end_seg_20_4=""; -{===>} start_seg_20_5=""; -{===>} end_seg_20_5=""; -{===>} start_seg_20_6=""; -{===>} end_seg_20_6=""; -{===>} start_seg_20_7=""; -{===>} end_seg_20_7=""; -{===>} start_seg_20_8=""; -{===>} end_seg_20_8=""; -{===>} start_seg_20_9=""; -{===>} end_seg_20_9=""; -{===>} start_seg_20_10=""; -{===>} end_seg_20_10=""; - -{=========== Definition of fully flexible segments ==========} -{* Define the fully flexible segment of each molecule.*} -{* These segments will be allowed to move at all stages of it1 *} - -{* Number of fully flexible segments for molecule 1 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_1=0; - -{* Fully flexible segments of molecule 1 *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} - -{===>} start_fle_1_1=""; -{===>} end_fle_1_1=""; -{===>} start_fle_1_2=""; -{===>} end_fle_1_2=""; -{===>} start_fle_1_3=""; -{===>} end_fle_1_3=""; -{===>} start_fle_1_4=""; -{===>} end_fle_1_4=""; -{===>} start_fle_1_5=""; -{===>} end_fle_1_5=""; - -{* Fully flexible segments for molecule 2 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_2=0; - -{* Residues of molecule 2 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_2_1=""; -{===>} end_fle_2_1=""; -{===>} start_fle_2_2=""; -{===>} end_fle_2_2=""; -{===>} start_fle_2_3=""; -{===>} end_fle_2_3=""; -{===>} start_fle_2_4=""; -{===>} end_fle_2_4=""; -{===>} start_fle_2_5=""; -{===>} end_fle_2_5=""; - -{* Fully flexible segments for molecule 3 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_3=0; - -{* Residues of molecule 3 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_3_1=""; -{===>} end_fle_3_1=""; -{===>} start_fle_3_2=""; -{===>} end_fle_3_2=""; -{===>} start_fle_3_3=""; -{===>} end_fle_3_3=""; -{===>} start_fle_3_4=""; -{===>} end_fle_3_4=""; -{===>} start_fle_3_5=""; -{===>} end_fle_3_5=""; - -{* Fully flexible segments for molecule 4 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_4=0; - -{* Residues of molecule 4 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_4_1=""; -{===>} end_fle_4_1=""; -{===>} start_fle_4_2=""; -{===>} end_fle_4_2=""; -{===>} start_fle_4_3=""; -{===>} end_fle_4_3=""; -{===>} start_fle_4_4=""; -{===>} end_fle_4_4=""; -{===>} start_fle_4_5=""; -{===>} end_fle_4_5=""; - - -{* Fully flexible segments for molecule 5 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_5=0; - -{* Residues of molecule 5 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_5_1=""; -{===>} end_fle_5_1=""; -{===>} start_fle_5_2=""; -{===>} end_fle_5_2=""; -{===>} start_fle_5_3=""; -{===>} end_fle_5_3=""; -{===>} start_fle_5_4=""; -{===>} end_fle_5_4=""; -{===>} start_fle_5_5=""; -{===>} end_fle_5_5=""; - - -{* Fully flexible segments for molecule 6 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_6=0; - -{* Residues of molecule 6 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_6_1=""; -{===>} end_fle_6_1=""; -{===>} start_fle_6_2=""; -{===>} end_fle_6_2=""; -{===>} start_fle_6_3=""; -{===>} end_fle_6_3=""; -{===>} start_fle_6_4=""; -{===>} end_fle_6_4=""; -{===>} start_fle_6_5=""; -{===>} end_fle_6_5=""; - - -{* Fully flexible segments for molecule 7 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_7=0; - -{* Residues of molecule 7 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_7_1=""; -{===>} end_fle_7_1=""; -{===>} start_fle_7_2=""; -{===>} end_fle_7_2=""; -{===>} start_fle_7_3=""; -{===>} end_fle_7_3=""; -{===>} start_fle_7_4=""; -{===>} end_fle_7_4=""; -{===>} start_fle_7_5=""; -{===>} end_fle_7_5=""; - -{* Fully flexible segments for molecule 8 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_8=0; - -{* Residues of molecule 8 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_8_1=""; -{===>} end_fle_8_1=""; -{===>} start_fle_8_2=""; -{===>} end_fle_8_2=""; -{===>} start_fle_8_3=""; -{===>} end_fle_8_3=""; -{===>} start_fle_8_4=""; -{===>} end_fle_8_4=""; -{===>} start_fle_8_5=""; -{===>} end_fle_8_5=""; - -{* Fully flexible segments for molecule 9 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_9=0; - -{* Residues of molecule 9 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_9_1=""; -{===>} end_fle_9_1=""; -{===>} start_fle_9_2=""; -{===>} end_fle_9_2=""; -{===>} start_fle_9_3=""; -{===>} end_fle_9_3=""; -{===>} start_fle_9_4=""; -{===>} end_fle_9_4=""; -{===>} start_fle_9_5=""; -{===>} end_fle_9_5=""; - -{* Fully flexible segments for molecule 10 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_10=0; - -{* Residues of molecule 10 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_10_1=""; -{===>} end_fle_10_1=""; -{===>} start_fle_10_2=""; -{===>} end_fle_10_2=""; -{===>} start_fle_10_3=""; -{===>} end_fle_10_3=""; -{===>} start_fle_10_4=""; -{===>} end_fle_10_4=""; -{===>} start_fle_10_5=""; -{===>} end_fle_10_5=""; - -{* Fully flexible segments for molecule 11 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_11=0; - -{* Residues of molecule 11 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_11_1=""; -{===>} end_fle_11_1=""; -{===>} start_fle_11_2=""; -{===>} end_fle_11_2=""; -{===>} start_fle_11_3=""; -{===>} end_fle_11_3=""; -{===>} start_fle_11_4=""; -{===>} end_fle_11_4=""; -{===>} start_fle_11_5=""; -{===>} end_fle_11_5=""; - -{* Fully flexible segments for molecule 12 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_12=0; - -{* Residues of molecule 12 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_12_1=""; -{===>} end_fle_12_1=""; -{===>} start_fle_12_2=""; -{===>} end_fle_12_2=""; -{===>} start_fle_12_3=""; -{===>} end_fle_12_3=""; -{===>} start_fle_12_4=""; -{===>} end_fle_12_4=""; -{===>} start_fle_12_5=""; -{===>} end_fle_12_5=""; - -{* Fully flexible segments for molecule 13 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_13=0; - -{* Residues of molecule 13 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_13_1=""; -{===>} end_fle_13_1=""; -{===>} start_fle_13_2=""; -{===>} end_fle_13_2=""; -{===>} start_fle_13_3=""; -{===>} end_fle_13_3=""; -{===>} start_fle_13_4=""; -{===>} end_fle_13_4=""; -{===>} start_fle_13_5=""; -{===>} end_fle_13_5=""; - -{* Fully flexible segments for molecule 14 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_14=0; - -{* Residues of molecule 14 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_14_1=""; -{===>} end_fle_14_1=""; -{===>} start_fle_14_2=""; -{===>} end_fle_14_2=""; -{===>} start_fle_14_3=""; -{===>} end_fle_14_3=""; -{===>} start_fle_14_4=""; -{===>} end_fle_14_4=""; -{===>} start_fle_14_5=""; -{===>} end_fle_14_5=""; - -{* Fully flexible segments for molecule 15 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_15=0; - -{* Residues of molecule 15 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_15_1=""; -{===>} end_fle_15_1=""; -{===>} start_fle_15_2=""; -{===>} end_fle_15_2=""; -{===>} start_fle_15_3=""; -{===>} end_fle_15_3=""; -{===>} start_fle_15_4=""; -{===>} end_fle_15_4=""; -{===>} start_fle_15_5=""; -{===>} end_fle_15_5=""; - -{* Fully flexible segments for molecule 16 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_16=0; - -{* Residues of molecule 16 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_16_1=""; -{===>} end_fle_16_1=""; -{===>} start_fle_16_2=""; -{===>} end_fle_16_2=""; -{===>} start_fle_16_3=""; -{===>} end_fle_16_3=""; -{===>} start_fle_16_4=""; -{===>} end_fle_16_4=""; -{===>} start_fle_16_5=""; -{===>} end_fle_16_5=""; - -{* Fully flexible segments for molecule 17 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_17=0; - -{* Residues of molecule 17 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_17_1=""; -{===>} end_fle_17_1=""; -{===>} start_fle_17_2=""; -{===>} end_fle_17_2=""; -{===>} start_fle_17_3=""; -{===>} end_fle_17_3=""; -{===>} start_fle_17_4=""; -{===>} end_fle_17_4=""; -{===>} start_fle_17_5=""; -{===>} end_fle_17_5=""; - - -{* Fully flexible segments for molecule 18 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_18=0; - -{* Residues of molecule 18 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_18_1=""; -{===>} end_fle_18_1=""; -{===>} start_fle_18_2=""; -{===>} end_fle_18_2=""; -{===>} start_fle_18_3=""; -{===>} end_fle_18_3=""; -{===>} start_fle_18_4=""; -{===>} end_fle_18_4=""; -{===>} start_fle_18_5=""; -{===>} end_fle_18_5=""; - - -{* Fully flexible segments for molecule 19 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_19=0; - -{* Sesidues of molecule 19 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_19_1=""; -{===>} end_fle_19_1=""; -{===>} start_fle_19_2=""; -{===>} end_fle_19_2=""; -{===>} start_fle_19_3=""; -{===>} end_fle_19_3=""; -{===>} start_fle_19_4=""; -{===>} end_fle_19_4=""; -{===>} start_fle_19_5=""; -{===>} end_fle_19_5=""; - -{* Fully flexible segments for molecule 20 *} -{* Note that current max is 5 (edit the run.cns to add more segments *} - -{===>} nfle_20=0; - -{* Sesidues of molecule 20 at interface *} -{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +} -{===>} start_fle_20_1=""; -{===>} end_fle_20_1=""; -{===>} start_fle_20_2=""; -{===>} end_fle_20_2=""; -{===>} start_fle_20_3=""; -{===>} end_fle_20_3=""; -{===>} start_fle_20_4=""; -{===>} end_fle_20_4=""; -{===>} start_fle_20_5=""; -{===>} end_fle_20_5=""; - -{==================== membrane positioning restraints ==================} -{* Do you want to use membrane positioning restraints ? *} -{+ choice: true false +} -{===>} zres_on=false; - -{* Force constant for membrane positioning restraints ? *} -{===>} kzres=10.0; - -{* Maximum z value for membrane positioning restraints ? *} -{===>} zresmax=0.0; - -{* Minimum z value for membrane positioning restraints ? *} -{===>} zresmin=0.0; - -{* Number of membrane positioning restrained segments *} -{===>} numzres=0; - -{* Define the segment for membrane positioning restraints *} -{+ table: rows=10 "seg 1" "seg 2" "seg 3" "seg 4" "seg 5" "seg 6" "seg 7" "seg 8" "seg 9" "seg 10" cols=4 "Start res seg1" "End res seg1" "Segid seg1" "inside/outside" +} -{===>} zres_sta_1=""; -{===>} zres_end_1=""; -{===>} zres_seg_1=""; -{+ choice: "inside" "outside"+} -{===>} zres_type_1=""; -{===>} zres_sta_2=""; -{===>} zres_end_2=""; -{===>} zres_seg_2=""; -{+ choice: "inside" "outside"+} -{===>} zres_type_2=""; -{===>} zres_sta_3=""; -{===>} zres_end_3=""; -{===>} zres_seg_3=""; -{+ choice: "inside" "outside"+} -{===>} zres_type_3=""; -{===>} zres_sta_4=""; -{===>} zres_end_4=""; -{===>} zres_seg_4=""; -{+ choice: "inside" "outside"+} -{===>} zres_type_4=""; -{===>} zres_sta_5=""; -{===>} zres_end_5=""; -{===>} zres_seg_5=""; -{+ choice: "inside" "outside"+} -{===>} zres_type_5=""; -{===>} zres_sta_6=""; -{===>} zres_end_6=""; -{===>} zres_seg_6=""; -{+ choice: "inside" "outside"+} -{===>} zres_type_6=""; -{===>} zres_sta_7=""; -{===>} zres_end_7=""; -{===>} zres_seg_7=""; -{+ choice: "inside" "outside"+} -{===>} zres_type_7=""; -{===>} zres_sta_8=""; -{===>} zres_end_8=""; -{===>} zres_seg_8=""; -{+ choice: "inside" "outside"+} -{===>} zres_type_8=""; -{===>} zres_sta_9=""; -{===>} zres_end_9=""; -{===>} zres_seg_9=""; -{+ choice: "inside" "outside"+} -{===>} zres_type_9=""; -{===>} zres_sta_10=""; -{===>} zres_end_10=""; -{===>} zres_seg_10=""; -{+ choice: "inside" "outside"+} -{===>} zres_type_10=""; - - -{====================== NCS restraints =====================} -{* Do you want to use NCS restraints? *} -{+ choice: true false +} -{===>} ncs_on=false; - -{* Force constant for NCS restraints *} -{===>} kncs=1.0; - -{* Number of NCS pairs *} -{===>} numncs=0; - -{* Define the segments pairs for NCS restraints *} -{+ table: rows=5 "pair 1" "pair 2" "pair 3" "pair 4" "pair 5" cols=6 "Start res seg1" "End res seg1" "Segid seg1" "Start res seg2" "End res seg2" "Segid seg2" +} -{===>} ncs_sta1_1=""; -{===>} ncs_end1_1=""; -{===>} ncs_seg1_1=""; -{===>} ncs_sta2_1=""; -{===>} ncs_end2_1=""; -{===>} ncs_seg2_1=""; -{===>} ncs_sta1_2=""; -{===>} ncs_end1_2=""; -{===>} ncs_seg1_2=""; -{===>} ncs_sta2_2=""; -{===>} ncs_end2_2=""; -{===>} ncs_seg2_2=""; -{===>} ncs_sta1_3=""; -{===>} ncs_end1_3=""; -{===>} ncs_seg1_3=""; -{===>} ncs_sta2_3=""; -{===>} ncs_end2_3=""; -{===>} ncs_seg2_3=""; -{===>} ncs_sta1_4=""; -{===>} ncs_end1_4=""; -{===>} ncs_seg1_4=""; -{===>} ncs_sta2_4=""; -{===>} ncs_end2_4=""; -{===>} ncs_seg2_4=""; -{===>} ncs_sta1_5=""; -{===>} ncs_end1_5=""; -{===>} ncs_seg1_5=""; -{===>} ncs_sta2_5=""; -{===>} ncs_end2_5=""; -{===>} ncs_seg2_5=""; - -{==================== Symmetry restraints ==================} -{* Do you want to use symmetry restraints ? *} -{+ choice: true false +} -{===>} sym_on=false; - -{* Force constant for symmetry restraints ? *} -{===>} ksym=10.0; - -{* Number of C2 symmetry pairs *} -{===>} numc2sym=0; - -{* Define the segment pairs C2 symmetry restraints *} -{+ table: rows=10 "pair 1" "pair 2" "pair 3" "pair 4" "pair 5" "pair 6" "pair 7" "pair 8" "pair 9" "pair 10" cols=6 "Start res seg1" "End res seg1" "Segid seg1" "Start res seg2" "End res seg2" "Segid seg2" +} -{===>} c2sym_sta1_1=""; -{===>} c2sym_end1_1=""; -{===>} c2sym_seg1_1=""; -{===>} c2sym_sta2_1=""; -{===>} c2sym_end2_1=""; -{===>} c2sym_seg2_1=""; -{===>} c2sym_sta1_2=""; -{===>} c2sym_end1_2=""; -{===>} c2sym_seg1_2=""; -{===>} c2sym_sta2_2=""; -{===>} c2sym_end2_2=""; -{===>} c2sym_seg2_2=""; -{===>} c2sym_sta1_3=""; -{===>} c2sym_end1_3=""; -{===>} c2sym_seg1_3=""; -{===>} c2sym_sta2_3=""; -{===>} c2sym_end2_3=""; -{===>} c2sym_seg2_3=""; -{===>} c2sym_sta1_4=""; -{===>} c2sym_end1_4=""; -{===>} c2sym_seg1_4=""; -{===>} c2sym_sta2_4=""; -{===>} c2sym_end2_4=""; -{===>} c2sym_seg2_4=""; -{===>} c2sym_sta1_5=""; -{===>} c2sym_end1_5=""; -{===>} c2sym_seg1_5=""; -{===>} c2sym_sta2_5=""; -{===>} c2sym_end2_5=""; -{===>} c2sym_seg2_5=""; -{===>} c2sym_sta1_6=""; -{===>} c2sym_end1_6=""; -{===>} c2sym_seg1_6=""; -{===>} c2sym_sta2_6=""; -{===>} c2sym_end2_6=""; -{===>} c2sym_seg2_6=""; -{===>} c2sym_sta1_7=""; -{===>} c2sym_end1_7=""; -{===>} c2sym_seg1_7=""; -{===>} c2sym_sta2_7=""; -{===>} c2sym_end2_7=""; -{===>} c2sym_seg2_7=""; -{===>} c2sym_sta1_8=""; -{===>} c2sym_end1_8=""; -{===>} c2sym_seg1_8=""; -{===>} c2sym_sta2_8=""; -{===>} c2sym_end2_8=""; -{===>} c2sym_seg2_8=""; -{===>} c2sym_sta1_9=""; -{===>} c2sym_end1_9=""; -{===>} c2sym_seg1_9=""; -{===>} c2sym_sta2_9=""; -{===>} c2sym_end2_9=""; -{===>} c2sym_seg2_9=""; -{===>} c2sym_sta1_10=""; -{===>} c2sym_end1_10=""; -{===>} c2sym_seg1_10=""; -{===>} c2sym_sta2_10=""; -{===>} c2sym_end2_10=""; -{===>} c2sym_seg2_10=""; - - -{* Number of C3 symmetry triples*} -{===>} numc3sym=0; - -{* Define the segment triples for C3 symmetry restraints *} -{+ table: rows=2 "triple 1" "triple 2" cols=9 "Start res seg1" "End res seg1" "Segid seg1" "Start res seg2" "End res seg2" "Segid seg2" "Start res seg3" "End res seg3" "Segid seg3" +} -{===>} c3sym_sta1_1=""; -{===>} c3sym_end1_1=""; -{===>} c3sym_seg1_1=""; -{===>} c3sym_sta2_1=""; -{===>} c3sym_end2_1=""; -{===>} c3sym_seg2_1=""; -{===>} c3sym_sta3_1=""; -{===>} c3sym_end3_1=""; -{===>} c3sym_seg3_1=""; -{===>} c3sym_sta1_2=""; -{===>} c3sym_end1_2=""; -{===>} c3sym_seg1_2=""; -{===>} c3sym_sta2_2=""; -{===>} c3sym_end2_2=""; -{===>} c3sym_seg2_2=""; -{===>} c3sym_sta3_2=""; -{===>} c3sym_end3_2=""; -{===>} c3sym_seg3_2=""; - - -{* Number of S3 symmetry triples*} -{===>} nums3sym=0; - -{* Define the segment triples for S3 symmetry restraints *} -{+ table: rows=4 "triple 1" "triple 2" "triple 3" "triple 4" cols=9 "Start res seg1" "End res seg1" "Segid seg1" "Start res seg2" "End res seg2" "Segid seg2" "Start res seg3" "End res seg3" "Segid seg3" +} -{===>} s3sym_sta1_1=""; -{===>} s3sym_end1_1=""; -{===>} s3sym_seg1_1=""; -{===>} s3sym_sta2_1=""; -{===>} s3sym_end2_1=""; -{===>} s3sym_seg2_1=""; -{===>} s3sym_sta3_1=""; -{===>} s3sym_end3_1=""; -{===>} s3sym_seg3_1=""; -{===>} s3sym_sta1_2=""; -{===>} s3sym_end1_2=""; -{===>} s3sym_seg1_2=""; -{===>} s3sym_sta2_2=""; -{===>} s3sym_end2_2=""; -{===>} s3sym_seg2_2=""; -{===>} s3sym_sta3_2=""; -{===>} s3sym_end3_2=""; -{===>} s3sym_seg3_2=""; -{===>} s3sym_sta1_3=""; -{===>} s3sym_end1_3=""; -{===>} s3sym_seg1_3=""; -{===>} s3sym_sta2_3=""; -{===>} s3sym_end2_3=""; -{===>} s3sym_seg2_3=""; -{===>} s3sym_sta3_3=""; -{===>} s3sym_end3_3=""; -{===>} s3sym_seg3_3=""; -{===>} s3sym_sta1_4=""; -{===>} s3sym_end1_4=""; -{===>} s3sym_seg1_4=""; -{===>} s3sym_sta2_4=""; -{===>} s3sym_end2_4=""; -{===>} s3sym_seg2_4=""; -{===>} s3sym_sta3_4=""; -{===>} s3sym_end3_4=""; -{===>} s3sym_seg3_4=""; - - -{* Number of C4 symmetry quadruples *} -{===>} numc4sym=0; - -{* Define the segment quadruples for C4 symmetry restraints *} -{+ table: rows=2 "quadruples 1" "quadruples 2" cols=12 "Start res seg1" "End res seg1" "Segid seg1" "Start res seg2" "End res seg2" "Segid seg2" "Start res seg3" "End res seg3" "Segid seg3" "Start res seg4" "End res seg4" "Segid seg4" +} -{===>} c4sym_sta1_1=""; -{===>} c4sym_end1_1=""; -{===>} c4sym_seg1_1=""; -{===>} c4sym_sta2_1=""; -{===>} c4sym_end2_1=""; -{===>} c4sym_seg2_1=""; -{===>} c4sym_sta3_1=""; -{===>} c4sym_end3_1=""; -{===>} c4sym_seg3_1=""; -{===>} c4sym_sta4_1=""; -{===>} c4sym_end4_1=""; -{===>} c4sym_seg4_1=""; -{===>} c4sym_sta1_2=""; -{===>} c4sym_end1_2=""; -{===>} c4sym_seg1_2=""; -{===>} c4sym_sta2_2=""; -{===>} c4sym_end2_2=""; -{===>} c4sym_seg2_2=""; -{===>} c4sym_sta3_2=""; -{===>} c4sym_end3_2=""; -{===>} c4sym_seg3_2=""; -{===>} c4sym_sta4_2=""; -{===>} c4sym_end4_2=""; -{===>} c4sym_seg4_2=""; - - -{* Number of C5 symmetry *} -{===>} numc5sym=0; - -{* Define the segments for C5 symmetry restraints *} -{+ table: rows=5 "Segment1" "Segment2" "Segment3" "Segment4" "Segment5" cols=3 "Start residue" "End residue" "Segid" +} -{===>} c5sym_sta1_1=""; -{===>} c5sym_end1_1=""; -{===>} c5sym_seg1_1=""; -{===>} c5sym_sta2_1=""; -{===>} c5sym_end2_1=""; -{===>} c5sym_seg2_1=""; -{===>} c5sym_sta3_1=""; -{===>} c5sym_end3_1=""; -{===>} c5sym_seg3_1=""; -{===>} c5sym_sta4_1=""; -{===>} c5sym_end4_1=""; -{===>} c5sym_seg4_1=""; -{===>} c5sym_sta5_1=""; -{===>} c5sym_end5_1=""; -{===>} c5sym_seg5_1=""; -{===>} c5sym_sta1_2=""; -{===>} c5sym_end1_2=""; -{===>} c5sym_seg1_2=""; -{===>} c5sym_sta2_2=""; -{===>} c5sym_end2_2=""; -{===>} c5sym_seg2_2=""; -{===>} c5sym_sta3_2=""; -{===>} c5sym_end3_2=""; -{===>} c5sym_seg3_2=""; -{===>} c5sym_sta4_2=""; -{===>} c5sym_end4_2=""; -{===>} c5sym_seg4_2=""; -{===>} c5sym_sta5_2=""; -{===>} c5sym_end5_2=""; -{===>} c5sym_seg5_2=""; - - -{* Number of c6 symmetry *} -{===>} numc6sym=0; - -{* Define the segments for c6 symmetry restraints *} -{+ table: rows=5 "Segment1" "Segment2" "Segment3" "Segment4" "Segment5" cols=3 "Start residue" "End residue" "Segid" +} -{===>} c6sym_sta1_1=""; -{===>} c6sym_end1_1=""; -{===>} c6sym_seg1_1=""; -{===>} c6sym_sta2_1=""; -{===>} c6sym_end2_1=""; -{===>} c6sym_seg2_1=""; -{===>} c6sym_sta3_1=""; -{===>} c6sym_end3_1=""; -{===>} c6sym_seg3_1=""; -{===>} c6sym_sta4_1=""; -{===>} c6sym_end4_1=""; -{===>} c6sym_seg4_1=""; -{===>} c6sym_sta5_1=""; -{===>} c6sym_end5_1=""; -{===>} c6sym_seg5_1=""; -{===>} c6sym_sta6_1=""; -{===>} c6sym_end6_1=""; -{===>} c6sym_seg6_1=""; - - -{=========================== Distance restraints ========================} -{* Turn on/off and energy constants for distance restraints *} -{+ table: rows=3 "distances" "AIR (ambig)" "hbonds" cols=6 "firstIteration" "lastIteration" "hot" "cool1" "cool2" "cool3"+} - -{===>} unamb_firstit=0; -{===>} unamb_lastit=2; -{===>} unamb_hot=10; -{===>} unamb_cool1=10; -{===>} unamb_cool2=50; -{===>} unamb_cool3=50; -{===>} amb_firstit=0; -{===>} amb_lastit=2; -{===>} amb_hot=10; -{===>} amb_cool1=10; -{===>} amb_cool2=50; -{===>} amb_cool3=50; -{===>} hbond_firstit=1; -{===>} hbond_lastit=2; -{===>} hbond_hot=10; -{===>} hbond_cool1=10; -{===>} hbond_cool2=50; -{===>} hbond_cool3=50; - -{* Do you want to randomly exclude a fraction of the ambiguous restraints (AIRs)? *} -{+ choice: true false +} -{===>} noecv=true; - -{* Number of partitions for random exclusion (%excluded=100/number of partitions)? *} -{===>} ncvpart=2; - -{* Do you want to use hydrogen bond restraints? *} -{+ choice: true false +} -{===>} hbonds_on=false; - -{* Do you want to define randomly ambiguous interaction restraints from accessible residues? *} -{* Only residues in the defined flexible segments will be considered *} -{* Note that this option is exclusive with any other distance restraints and only for it0 *} -{+ choice: true false +} -{===>} ranair=false; - -{* Do you want to define center of mass (CM) restraints to enforce contact between the molecules? *} -{* Note that these are only active during it0 and it1 *} -{+ choice: true false +} -{===>} cmrest=false; - -{* Define tight CM restraints? *} -{+ choice: true false +} -{===>} cmtight=true; - -{* Force constant for center of mass restraints *} -{===>} kcont=1.0; - -{* Do you want to define surface contact restraints to enforce contact between the molecules? *} -{* Note that these are only active during it0 and it1 *} -{+ choice: true false +} -{===>} surfrest=false; - -{* Force constant for surface contact restraints *} -{===>} ksurf=1.0; - -{ Use automated distance restraints weighting } -{ choice: true false } -air_scaling=false; - -{ Define the number of distance restraints for automated weighting } -tot_unamb=25; -{ Define the number of AIR restraints for automated weighting } -tot_amb=0; - -{ potential shape } -mrswi_hot=0.5; -mrswi_cool1=0.5; -mrswi_cool2=0.5; -mrswi_cool3=0.5; -rswi_hot=0.5; -rswi_cool1=0.5; -rswi_cool2=0.5; -rswi_cool3=0.5; -masy_hot=-1.0; -masy_cool1=-1.0; -masy_cool2=-0.1; -masy_cool3=-0.1; -asy_hot=1.0; -asy_cool1=1.0; -asy_cool2=0.1; -asy_cool3=0.1; - - -{=========================== radius of gyration restraint ============} -{* Turn on/off and energy constants for Rg restraints *} -{* Do you want to define a radius of gyration restraint (e.g. from SAXS)? *} -{+ choice: true false +} -{===>} rgrest=false; - -{* Radius of gyration *} -{===>} rgtarg=17.78; - -{* Force constant for radius of gyration restraint *} -{===>} krg_hot=100.0; -{===>} krg_cool1=100.0; -{===>} krg_cool2=100.0; -{===>} krg_cool3=100.0; - -{* Atom selections for the radius of gyration restraint *} -{===>} rgsele="all"; - - -{======================DNA-RNA restraints ============================} -{* Use DNA/RNA restraints (dna-rna_restraints.def in data/sequence)? *} -{+ choice: true false +} -{===>} dnarest_on=false; - - -{=========================== dihedrals restraints ====================} -{* energy constants *} -{+ table: rows=1 "dihedrals" cols=5 "use?" "hot" "cool1" "cool2" "cool3" +} - -{+ choice: true false +} -{===>} dihedrals_on=false; -{===>} dihedrals_hot=5; -{===>} dihedrals_cool1=5; -{===>} dihedrals_cool2=50; -{===>} dihedrals_cool3=200; - -{* Automatically define backbone dihedral angle restraints from structure? *} -{* Error treshold for restraint violation is defined by error_dih *} -{+ choice: none all alpha alphabeta +} -{+ define the error treshold for the restraint violation +} -{===>} ssdihed=none; -{===>} error_dih=10; - - -{=========================== residual dipolar couplings ======================} - -{* Parameters *} -{+ table: rows=5 "class1" "class2" "class3" "class4" "class5" - cols=25 "type" "firstIt" "lastIt" "Ksani
    (hot)" "Ksani
    (cool1)" "Ksani
    (cool2)" "Ksani
    (cool3)" "R" "D" - "Kvean
    (ini_bor_hot)" "Kvean
    (fin_bor_hot)" - "Kvean
    (ini_bor_cool1)" "Kvean
    (fin_bor_cool1)" - "Kvean
    (ini_bor_cool2)" "Kvean
    (fin_bor_cool2)" - "Kvean
    (ini_bor_cool3)" "Kvean
    (fin_bor_cool3)" - "Kvean
    (ini_cen_hot)" "Kvean
    (fin_cen_hot)" - "Kvean
    (ini_cen_cool1)" "Kvean
    (fin_cen_cool1)" - "Kvean
    (ini_cen_cool2)" "Kvean
    (fin_cen_cool2)" - "Kvean
    (ini_cen_cool3)" "Kvean
    (fin_cen_cool3)"+} - -{* Number of RDC restraint sets *} -{===>} numrdc=0; - -{+ choice: "NO" "SANI" "VANGLE" +} -{===>} rdc_choice_1="NO"; -{===>} rdc_firstIt_1=2; -{===>} rdc_lastIt_1=2; -{===>} rdc_hot_1=0.001; -{===>} rdc_cool1_1=0.02; -{===>} rdc_cool2_1=0.2; -{===>} rdc_cool3_1=0.2; -{===>} rdc_r_1=0.057; -{===>} rdc_d_1=-11.49; -{===>} ini_bor_hot_1=1.0; -{===>} fin_bor_hot_1=10.0; -{===>} ini_bor_cool1_1=10.0; -{===>} fin_bor_cool1_1=40.0; -{===>} ini_bor_cool2_1=40.0; -{===>} fin_bor_cool2_1=40.0; -{===>} ini_bor_cool3_1=40.0; -{===>} fin_bor_cool3_1=40.0; -{===>} ini_cen_hot_1=0.25; -{===>} fin_cen_hot_1=2.5; -{===>} ini_cen_cool1_1=2.5; -{===>} fin_cen_cool1_1=10.0; -{===>} ini_cen_cool2_1=10.0; -{===>} fin_cen_cool2_1=10.0; -{===>} ini_cen_cool3_1=10.0; -{===>} fin_cen_cool3_1=10.0; - -{+ choice: "NO" "SANI" "XRDC" "VANGLE" +} -{===>} rdc_choice_2="NO"; -{===>} rdc_firstIt_2=0; -{===>} rdc_lastIt_2=1; -{===>} rdc_hot_2=0.01; -{===>} rdc_cool1_2=0.2; -{===>} rdc_cool2_2=1.0; -{===>} rdc_cool3_2=1.0; -{===>} rdc_r_2=0.4; -{===>} rdc_d_2=8.0; -{===>} ini_bor_hot_2=1.0; -{===>} fin_bor_hot_2=10.0; -{===>} ini_bor_cool1_2=10.0; -{===>} fin_bor_cool1_2=40.0; -{===>} ini_bor_cool2_2=40.0; -{===>} fin_bor_cool2_2=40.0; -{===>} ini_bor_cool3_2=40.0; -{===>} fin_bor_cool3_2=40.0; -{===>} ini_cen_hot_2=0.25; -{===>} fin_cen_hot_2=2.5; -{===>} ini_cen_cool1_2=2.5; -{===>} fin_cen_cool1_2=10.0; -{===>} ini_cen_cool2_2=10.0; -{===>} fin_cen_cool2_2=10.0; -{===>} ini_cen_cool3_2=10.0; -{===>} fin_cen_cool3_2=10.0; - -{+ choice: "NO" "SANI" "XRDC" "VANGLE" +} -{===>} rdc_choice_3="NO"; -{===>} rdc_firstIt_3=1; -{===>} rdc_lastIt_3=1; -{===>} rdc_hot_3=0.01; -{===>} rdc_cool1_3=0.2; -{===>} rdc_cool2_3=1.0; -{===>} rdc_cool3_3=1.0; -{===>} rdc_r_3=0.4; -{===>} rdc_d_3=8.0; -{===>} ini_bor_hot_3=1.0; -{===>} fin_bor_hot_3=10.0; -{===>} ini_bor_cool1_3=10.0; -{===>} fin_bor_cool1_3=40.0; -{===>} ini_bor_cool2_3=40.0; -{===>} fin_bor_cool2_3=40.0; -{===>} ini_bor_cool3_3=40.0; -{===>} fin_bor_cool3_3=40.0; -{===>} ini_cen_hot_3=0.25; -{===>} fin_cen_hot_3=2.5; -{===>} ini_cen_cool1_3=2.5; -{===>} fin_cen_cool1_3=10.0; -{===>} ini_cen_cool2_3=10.0; -{===>} fin_cen_cool2_3=10.0; -{===>} ini_cen_cool3_3=10.0; -{===>} fin_cen_cool3_3=10.0; - -{+ choice: "NO" "SANI" "XRDC" "VANGLE" +} -{===>} rdc_choice_4="NO"; -{===>} rdc_firstIt_4=0; -{===>} rdc_lastIt_4=2; -{===>} rdc_hot_4=0.1; -{===>} rdc_cool1_4=1.0; -{===>} rdc_cool2_4=1.0; -{===>} rdc_cool3_4=1.0; -{===>} rdc_r_4=0.4; -{===>} rdc_d_4=8.0; -{===>} ini_bor_hot_4=1.0; -{===>} fin_bor_hot_4=10.0; -{===>} ini_bor_cool1_4=10.0; -{===>} fin_bor_cool1_4=40.0; -{===>} ini_bor_cool2_4=40.0; -{===>} fin_bor_cool2_4=40.0; -{===>} ini_bor_cool3_4=40.0; -{===>} fin_bor_cool3_4=40.0; -{===>} ini_cen_hot_4=0.25; -{===>} fin_cen_hot_4=2.5; -{===>} ini_cen_cool1_4=2.5; -{===>} fin_cen_cool1_4=10.0; -{===>} ini_cen_cool2_4=10.0; -{===>} fin_cen_cool2_4=10.0; -{===>} ini_cen_cool3_4=10.0; -{===>} fin_cen_cool3_4=10.0; - -{+ choice: "NO" "SANI" "XRDC" "VANGLE" +} -{===>} rdc_choice_5="NO"; -{===>} rdc_firstIt_5=0; -{===>} rdc_lastIt_5=2; -{===>} rdc_hot_5=0.1; -{===>} rdc_cool1_5=1.0; -{===>} rdc_cool2_5=1.0; -{===>} rdc_cool3_5=1.0; -{===>} rdc_r_5=0.4; -{===>} rdc_d_5=8.0; -{===>} ini_bor_hot_5=1.0; -{===>} fin_bor_hot_5=10.0; -{===>} ini_bor_cool1_5=10.0; -{===>} fin_bor_cool1_5=40.0; -{===>} ini_bor_cool2_5=40.0; -{===>} fin_bor_cool2_5=40.0; -{===>} ini_bor_cool3_5=40.0; -{===>} fin_bor_cool3_5=40.0; -{===>} ini_cen_hot_5=0.25; -{===>} fin_cen_hot_5=2.5; -{===>} ini_cen_cool1_5=2.5; -{===>} fin_cen_cool1_5=10.0; -{===>} ini_cen_cool2_5=10.0; -{===>} fin_cen_cool2_5=10.0; -{===>} ini_cen_cool3_5=10.0; -{===>} fin_cen_cool3_5=10.0; - - -{=========================== pseudo contact shifts ===========================} - -{* Parameters *} -{+ table: rows=10 "class1" "class2" "class3" "class4" "class5" "class6" "class7" "class8" "class9" "class10" - cols=9 "type" "firstIt" "lastIt" "Kpcs
    (hot)" "Kpcs
    (cool1)" "Kpcs
    (cool2)" "Kpcs
    (cool3)" "R" "D" +} - -{* Number of PCS restraint sets *} -{===>} numpcs=0; - -{+ choice: "NO" "XPCS" +} -{===>} pcs_choice_1="NO"; -{===>} pcs_firstIt_1=0; -{===>} pcs_lastIt_1=2; -{===>} pcs_hot_1=100.0; -{===>} pcs_cool1_1=100.0; -{===>} pcs_cool2_1=100.0; -{===>} pcs_cool3_1=100.0; -{===>} pcs_r_1=1000; -{===>} pcs_d_1=10000; - -{+ choice: "NO" "XPCS" +} -{===>} pcs_choice_2="NO"; -{===>} pcs_firstIt_2=0; -{===>} pcs_lastIt_2=2; -{===>} pcs_hot_2=100.0; -{===>} pcs_cool1_2=100.0; -{===>} pcs_cool2_2=100.0; -{===>} pcs_cool3_2=100.0; -{===>} pcs_r_2=1000; -{===>} pcs_d_2=10000; - -{+ choice: "NO" "XPCS" +} -{===>} pcs_choice_3="NO"; -{===>} pcs_firstIt_3=0; -{===>} pcs_lastIt_3=2; -{===>} pcs_hot_3=100.0; -{===>} pcs_cool1_3=100.0; -{===>} pcs_cool2_3=100.0; -{===>} pcs_cool3_3=100.0; -{===>} pcs_r_3=1000; -{===>} pcs_d_3=10000; - -{+ choice: "NO" "XPCS" +} -{===>} pcs_choice_4="NO"; -{===>} pcs_firstIt_4=0; -{===>} pcs_lastIt_4=2; -{===>} pcs_hot_4=100.0; -{===>} pcs_cool1_4=100.0; -{===>} pcs_cool2_4=100.0; -{===>} pcs_cool3_4=100.0; -{===>} pcs_r_4=1000; -{===>} pcs_d_4=10000; - -{+ choice: "NO" "XPCS" +} -{===>} pcs_choice_5="NO"; -{===>} pcs_firstIt_5=0; -{===>} pcs_lastIt_5=2; -{===>} pcs_hot_5=100.0; -{===>} pcs_cool1_5=100.0; -{===>} pcs_cool2_5=100.0; -{===>} pcs_cool3_5=100.0; -{===>} pcs_r_5=1000; -{===>} pcs_d_5=10000; - -{+ choice: "NO" "XPCS" +} -{===>} pcs_choice_6="NO"; -{===>} pcs_firstIt_6=0; -{===>} pcs_lastIt_6=2; -{===>} pcs_hot_6=100.0; -{===>} pcs_cool1_6=100.0; -{===>} pcs_cool2_6=100.0; -{===>} pcs_cool3_6=100.0; -{===>} pcs_r_6=1000; -{===>} pcs_d_6=10000; - -{+ choice: "NO" "XPCS" +} -{===>} pcs_choice_7="NO"; -{===>} pcs_firstIt_7=0; -{===>} pcs_lastIt_7=2; -{===>} pcs_hot_7=100.0; -{===>} pcs_cool1_7=100.0; -{===>} pcs_cool2_7=100.0; -{===>} pcs_cool3_7=100.0; -{===>} pcs_r_7=1000; -{===>} pcs_d_7=10000; - -{+ choice: "NO" "XPCS" +} -{===>} pcs_choice_8="NO"; -{===>} pcs_firstIt_8=0; -{===>} pcs_lastIt_8=2; -{===>} pcs_hot_8=100.0; -{===>} pcs_cool1_8=100.0; -{===>} pcs_cool2_8=100.0; -{===>} pcs_cool3_8=100.0; -{===>} pcs_r_8=1000; -{===>} pcs_d_8=10000; - -{+ choice: "NO" "XPCS" +} -{===>} pcs_choice_9="NO"; -{===>} pcs_firstIt_9=0; -{===>} pcs_lastIt_9=2; -{===>} pcs_hot_9=100.0; -{===>} pcs_cool1_9=100.0; -{===>} pcs_cool2_9=100.0; -{===>} pcs_cool3_9=100.0; -{===>} pcs_r_9=1000; -{===>} pcs_d_9=10000; - - -{+ choice: "NO" "XPCS" +} -{===>} pcs_choice_10="NO"; -{===>} pcs_firstIt_10=0; -{===>} pcs_lastIt_10=2; -{===>} pcs_hot_10=100.0; -{===>} pcs_cool1_10=100.0; -{===>} pcs_cool2_10=100.0; -{===>} pcs_cool3_10=100.0; -{===>} pcs_r_10=1000; -{===>} pcs_d_10=10000; - -{=========================== relaxation data ======================} -{* Parameters *} -{+ table: rows=5 "class1" "class2" "class3" "class4" "class5" - cols=12 "type" "firstIt" "lastIt" "Kdani(hot)" "Kdani(cool1)" "Kdani(cool2)" "Kdani(cool3)" "Correlation time" "D" "R" "H frequency" "N frequency" +} - -{* Number of DANI restraint sets *} -{===>} numdani=0; - -{+ choice: "NO" "DANI" +} -{===>} dan_choice_1="DANI"; -{===>} dan_firstIt_1=0; -{===>} dan_lastIt_1=2; -{===>} dan_hot_1=1; -{===>} dan_cool1_1=5; -{===>} dan_cool2_1=10; -{===>} dan_cool3_1=10; -{===>} dan_tc_1=9.771; -{===>} dan_anis_1=1.557; -{===>} dan_r_1=0.455; -{===>} dan_wh_1=599.91; -{===>} dan_wn_1=60.82; - -{+ choice: "NO" "DANI" +} -{===>} dan_choice_2="NO"; -{===>} dan_firstIt_2=0; -{===>} dan_lastIt_2=1; -{===>} dan_hot_2=1; -{===>} dan_cool1_2=5; -{===>} dan_cool2_2=10; -{===>} dan_cool3_2=10; -{===>} dan_tc_2=9.84; -{===>} dan_anis_2=-1.35; -{===>} dan_r_2=0.308; -{===>} dan_wh_2=599.91; -{===>} dan_wn_2=60.82; - -{+ choice: "NO" "DANI" +} -{===>} dan_choice_3="NO"; -{===>} dan_firstIt_3=1; -{===>} dan_lastIt_3=1; -{===>} dan_hot_3=1; -{===>} dan_cool1_3=5; -{===>} dan_cool2_3=10; -{===>} dan_cool3_3=10; -{===>} dan_tc_3=9.84; -{===>} dan_anis_3=-1.35; -{===>} dan_r_3=0.308; -{===>} dan_wh_3=599.91; -{===>} dan_wn_3=60.82; - -{+ choice: "NO" "DANI" +} -{===>} dan_choice_4="NO"; -{===>} dan_firstIt_4=0; -{===>} dan_lastIt_4=2; -{===>} dan_hot_4=1; -{===>} dan_cool1_4=5; -{===>} dan_cool2_4=10; -{===>} dan_cool3_4=10; -{===>} dan_tc_4=9.84; -{===>} dan_anis_4=-1.35; -{===>} dan_r_4=0.308; -{===>} dan_wh_4=599.91; -{===>} dan_wn_4=60.82; - -{+ choice: "NO" "DANI" +} -{===>} dan_choice_5="NO"; -{===>} dan_firstIt_5=0; -{===>} dan_lastIt_5=2; -{===>} dan_hot_5=1; -{===>} dan_cool1_5=5; -{===>} dan_cool2_5=10; -{===>} dan_cool3_5=10; -{===>} dan_tc_5=9.84; -{===>} dan_anis_5=-1.35; -{===>} dan_r_5=0.308; -{===>} dan_wh_5=599.91; -{===>} dan_wn_5=60.82; - - -{========================== Cryo-EM parameters ============================} - -{* Centroid definitions *} -{+ choice: true false +} -{===>} centroid_rest=false; -{===>} centroid_kscale=50.0; - -{* Placement of centroids in absolute coordinates *} -{===>} xcom_1=12.3; -{===>} ycom_1=0.8; -{===>} zcom_1=9.2; - -{===>} xcom_2=12.7; -{===>} ycom_2=-3.4; -{===>} zcom_2=29.7; - -{===>} xcom_3=0.0; -{===>} ycom_3=0.0; -{===>} zcom_3=0.0; - -{===>} xcom_4=0.0; -{===>} ycom_4=0.0; -{===>} zcom_4=0.0; - -{===>} xcom_5=0.0; -{===>} ycom_5=0.0; -{===>} zcom_5=0.0; - -{===>} xcom_6=0.0; -{===>} ycom_6=0.0; -{===>} zcom_6=0.0; - -{===>} xcom_7=0.0; -{===>} ycom_7=0.0; -{===>} zcom_7=0.0; - -{===>} xcom_8=0.0; -{===>} ycom_8=0.0; -{===>} zcom_8=0.0; - -{===>} xcom_9=0.0; -{===>} ycom_9=0.0; -{===>} zcom_9=0.0; - -{===>} xcom_10=0.0; -{===>} ycom_10=0.0; -{===>} zcom_10=0.0; - -{===>} xcom_11=0.0; -{===>} ycom_11=0.0; -{===>} zcom_11=0.0; - -{===>} xcom_12=0.0; -{===>} ycom_12=0.0; -{===>} zcom_12=0.0; - -{===>} xcom_13=0.0; -{===>} ycom_13=0.0; -{===>} zcom_13=0.0; - -{===>} xcom_14=0.0; -{===>} ycom_14=0.0; -{===>} zcom_14=0.0; - -{===>} xcom_15=0.0; -{===>} ycom_15=0.0; -{===>} zcom_15=0.0; - -{===>} xcom_16=0.0; -{===>} ycom_16=0.0; -{===>} zcom_16=0.0; - -{===>} xcom_17=0.0; -{===>} ycom_17=0.0; -{===>} zcom_17=0.0; - -{===>} xcom_18=0.0; -{===>} ycom_18=0.0; -{===>} zcom_18=0.0; - -{===>} xcom_19=0.0; -{===>} ycom_19=0.0; -{===>} zcom_19=0.0; - -{===>} xcom_20=0.0; -{===>} ycom_20=0.0; -{===>} zcom_20=0.0; - -{* Are the centroid retraints ambiguous *} -{+ choice: true false +} -{===>} ambi_1=false; -{+ choice: true false +} -{===>} ambi_2=false; -{+ choice: true false +} -{===>} ambi_3=false; -{+ choice: true false +} -{===>} ambi_4=false; -{+ choice: true false +} -{===>} ambi_5=false; -{+ choice: true false +} -{===>} ambi_6=false; -{+ choice: true false +} -{===>} ambi_7=false; -{+ choice: true false +} -{===>} ambi_8=false; -{+ choice: true false +} -{===>} ambi_9=false; -{+ choice: true false +} -{===>} ambi_10=false; -{+ choice: true false +} -{===>} ambi_11=false; -{+ choice: true false +} -{===>} ambi_12=false; -{+ choice: true false +} -{===>} ambi_13=false; -{+ choice: true false +} -{===>} ambi_14=false; -{+ choice: true false +} -{===>} ambi_15=false; -{+ choice: true false +} -{===>} ambi_16=false; -{+ choice: true false +} -{===>} ambi_17=false; -{+ choice: true false +} -{===>} ambi_18=false; -{+ choice: true false +} -{===>} ambi_19=false; -{+ choice: true false +} -{===>} ambi_20=false; - -{* Density/XREF restraints *} -{+ choice: true false +} -{===>} em_rest=false; -{===>} em_kscale=15000; -{+ choice: true false +} -{===>} em_it0=true; -{+ choice: true false +} -{===>} em_it1=true; -{+ choice: true false +} -{===>} em_itw=true; - -{* Resolution of data in angstrom *} -{===>} em_resolution=10.0; - -{* Density parameters *} -{* Number of voxels in each dimension *} -{===>} nx=32; -{===>} ny=32; -{===>} nz=32; - -{* Length of each dimension in angstrom *} -{===>} xlength=80.0; -{===>} ylength=80.0; -{===>} zlength=80.0; - -{* Cryo-EM scoring weights *} -{===>} w_lcc_0=-400.0; -{===>} w_lcc_1=-10000.0; -{===>} w_lcc_2=-10000.0; - -{===================== topology and parameter files ======================} - -{* topology file for molecule 1 *} -{===>} prot_top_mol1="protein-allhdg5-4.top"; -{* topology file for molecule 2 *} -{===>} prot_top_mol2="protein-allhdg5-4.top"; -{* topology file for molecule 3 *} -{===>} prot_top_mol3="protein-allhdg5-4.top"; -{* topology file for molecule 4 *} -{===>} prot_top_mol4="protein-allhdg5-4.top"; -{* topology file for molecule 5 *} -{===>} prot_top_mol5="protein-allhdg5-4.top"; -{* topology file for molecule 6 *} -{===>} prot_top_mol6="protein-allhdg5-4.top"; -{* topology file for molecule 7 *} -{===>} prot_top_mol7="protein-allhdg5-4.top"; -{* topology file for molecule 8 *} -{===>} prot_top_mol8="protein-allhdg5-4.top"; -{* topology file for molecule 9 *} -{===>} prot_top_mol9="protein-allhdg5-4.top"; -{* topology file for molecule 10 *} -{===>} prot_top_mol10="protein-allhdg5-4.top"; -{* topology file for molecule 11 *} -{===>} prot_top_mol11="protein-allhdg5-4.top"; -{* topology file for molecule 12 *} -{===>} prot_top_mol12="protein-allhdg5-4.top"; -{* topology file for molecule 13 *} -{===>} prot_top_mol13="protein-allhdg5-4.top"; -{* topology file for molecule 14 *} -{===>} prot_top_mol14="protein-allhdg5-4.top"; -{* topology file for molecule 15 *} -{===>} prot_top_mol15="protein-allhdg5-4.top"; -{* topology file for molecule 16 *} -{===>} prot_top_mol16="protein-allhdg5-4.top"; -{* topology file for molecule 17 *} -{===>} prot_top_mol17="protein-allhdg5-4.top"; -{* topology file for molecule 18 *} -{===>} prot_top_mol18="protein-allhdg5-4.top"; -{* topology file for molecule 19 *} -{===>} prot_top_mol19="protein-allhdg5-4.top"; -{* topology file for molecule 20 *} -{===>} prot_top_mol20="protein-allhdg5-4.top"; - -{* linkage file for molecule 1 *} -{===>} prot_link_mol1="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 2 *} -{===>} prot_link_mol2="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 3 *} -{===>} prot_link_mol3="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 4 *} -{===>} prot_link_mol4="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 5 *} -{===>} prot_link_mol5="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 6 *} -{===>} prot_link_mol6="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 7 *} -{===>} prot_link_mol7="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 8 *} -{===>} prot_link_mol8="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 9 *} -{===>} prot_link_mol9="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 10 *} -{===>} prot_link_mol10="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 11 *} -{===>} prot_link_mol11="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 12 *} -{===>} prot_link_mol12="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 13 *} -{===>} prot_link_mol13="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 14 *} -{===>} prot_link_mol14="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 15 *} -{===>} prot_link_mol15="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 16 *} -{===>} prot_link_mol16="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 17 *} -{===>} prot_link_mol17="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 18 *} -{===>} prot_link_mol18="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 19 *} -{===>} prot_link_mol19="protein-allhdg5-4-noter.link"; -{* linkage file for molecule 20 *} -{===>} prot_link_mol20="protein-allhdg5-4-noter.link"; - -{* energy parameter file for molecule 1 *} -{===>} prot_par_mol1="protein-allhdg5-4.param"; -{* energy parameter file for molecule 2 *} -{===>} prot_par_mol2="protein-allhdg5-4.param"; -{* energy parameter file for molecule 3 *} -{===>} prot_par_mol3="protein-allhdg5-4.param"; -{* energy parameter file for molecule 4 *} -{===>} prot_par_mol4="protein-allhdg5-4.param"; -{* energy parameter file for molecule 5 *} -{===>} prot_par_mol5="protein-allhdg5-4.param"; -{* energy parameter file for molecule 6 *} -{===>} prot_par_mol6="protein-allhdg5-4.param"; -{* energy parameter file for molecule 7 *} -{===>} prot_par_mol7="protein-allhdg5-4.param"; -{* energy parameter file for molecule 8 *} -{===>} prot_par_mol8="protein-allhdg5-4.param"; -{* energy parameter file for molecule 9 *} -{===>} prot_par_mol9="protein-allhdg5-4.param"; -{* energy parameter file for molecule 10 *} -{===>} prot_par_mol10="protein-allhdg5-4.param"; -{* energy parameter file for molecule 11 *} -{===>} prot_par_mol11="protein-allhdg5-4.param"; -{* energy parameter file for molecule 12 *} -{===>} prot_par_mol12="protein-allhdg5-4.param"; -{* energy parameter file for molecule 13 *} -{===>} prot_par_mol13="protein-allhdg5-4.param"; -{* energy parameter file for molecule 14 *} -{===>} prot_par_mol14="protein-allhdg5-4.param"; -{* energy parameter file for molecule 15 *} -{===>} prot_par_mol15="protein-allhdg5-4.param"; -{* energy parameter file for molecule 16 *} -{===>} prot_par_mol16="protein-allhdg5-4.param"; -{* energy parameter file for molecule 17 *} -{===>} prot_par_mol17="protein-allhdg5-4.param"; -{* energy parameter file for molecule 18 *} -{===>} prot_par_mol18="protein-allhdg5-4.param"; -{* energy parameter file for molecule 19 *} -{===>} prot_par_mol19="protein-allhdg5-4.param"; -{* energy parameter file for molecule 20 *} -{===>} prot_par_mol20="protein-allhdg5-4.param"; - -{* type of non-bonded parameters *} -{* specify the type of non-bonded interaction *} -{+ choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" +} -{===>} par_nonbonded="OPLSX"; - -{============coarse graining topology and parameter files ==================} - -{* topology file for molecule 1 *} -{===>} prot_cg_top_mol1="protein-CG-Martini-2-2.top"; -{* topology file for molecule 2 *} -{===>} prot_cg_top_mol2="protein-CG-Martini-2-2.top"; -{* topology file for molecule 3 *} -{===>} prot_cg_top_mol3="protein-CG-Martini-2-2.top"; -{* topology file for molecule 4 *} -{===>} prot_cg_top_mol4="protein-CG-Martini-2-2.top"; -{* topology file for molecule 5 *} -{===>} prot_cg_top_mol5="protein-CG-Martini-2-2.top"; -{* topology file for molecule 6 *} -{===>} prot_cg_top_mol6="protein-CG-Martini-2-2.top"; -{* topology file for molecule 7 *} -{===>} prot_cg_top_mol7="protein-CG-Martini-2-2.top"; -{* topology file for molecule 8 *} -{===>} prot_cg_top_mol8="protein-CG-Martini-2-2.top"; -{* topology file for molecule 9 *} -{===>} prot_cg_top_mol9="protein-CG-Martini-2-2.top"; -{* topology file for molecule 10 *} -{===>} prot_cg_top_mol10="protein-CG-Martini-2-2.top"; -{* topology file for molecule 11 *} -{===>} prot_cg_top_mol11="protein-CG-Martini-2-2.top"; -{* topology file for molecule 12 *} -{===>} prot_cg_top_mol12="protein-CG-Martini-2-2.top"; -{* topology file for molecule 13 *} -{===>} prot_cg_top_mol13="protein-CG-Martini-2-2.top"; -{* topology file for molecule 14 *} -{===>} prot_cg_top_mol14="protein-CG-Martini-2-2.top"; -{* topology file for molecule 15 *} -{===>} prot_cg_top_mol15="protein-CG-Martini-2-2.top"; -{* topology file for molecule 16 *} -{===>} prot_cg_top_mol16="protein-CG-Martini-2-2.top"; -{* topology file for molecule 17 *} -{===>} prot_cg_top_mol17="protein-CG-Martini-2-2.top"; -{* topology file for molecule 18 *} -{===>} prot_cg_top_mol18="protein-CG-Martini-2-2.top"; -{* topology file for molecule 19 *} -{===>} prot_cg_top_mol19="protein-CG-Martini-2-2.top"; -{* topology file for molecule 20 *} -{===>} prot_cg_top_mol20="protein-CG-Martini-2-2.top"; - -{* linkage file for molecule 1 *} -{===>} prot_cg_link_mol1="protein-CG-Martini-2-2.link"; -{* linkage file for molecule 2 *} -{===>} prot_cg_link_mol2="protein-CG-Martini-2-2.link"; -{* linkage file for molecule 3 *} -{===>} prot_cg_link_mol3="protein-CG-Martini-2-2.link"; -{* linkage file for molecule 4 *} -{===>} prot_cg_link_mol4="protein-CG-Martini-2-2.link"; -{* linkage file for molecule 5 *} -{===>} prot_cg_link_mol5="protein-CG-Martini-2-2.link"; -{* linkage file for molecule 6 *} -{===>} prot_cg_link_mol6="protein-CG-Martini-2-2.link"; -{* linkage file for molmolecule 7 *} -{===>} prot_cg_link_mol7="protein-CG-Martini-2-2.link"; -{* linkage file for molecule 8 *} -{===>} prot_cg_link_mol8="protein-CG-Martini-2-2.link"; -{* linkage file for molecule 9 *} -{===>} prot_cg_link_mol9="protein-CG-Martini-2-2.link"; -{* linkage file for molecule 10 *} -{===>} prot_cg_link_mol10="protein-CG-Martini-2-2.link"; -{* linkage file for molecule 11 *} -{===>} prot_cg_link_mol11="protein-CG-Martini-2-2.link"; -{* linkage file for molecule 12 *} -{===>} prot_cg_link_mol12="protein-CG-Martini-2-2.link"; -{* linkage file for molecule 13 *} -{===>} prot_cg_link_mol13="protein-CG-Martini-2-2.link"; -{* linkage file for molecule 14 *} -{===>} prot_cg_link_mol14="protein-CG-Martini-2-2.link"; -{* linkage file for molecule 15 *} -{===>} prot_cg_link_mol15="protein-CG-Martini-2-2.link"; -{* linkage file for molecule 16 *} -{===>} prot_cg_link_mol16="protein-CG-Martini-2-2.link"; -{* linkage file for molecule 17 *} -{===>} prot_cg_link_mol17="protein-CG-Martini-2-2.link"; -{* linkage file for molecule 18 *} -{===>} prot_cg_link_mol18="protein-CG-Martini-2-2.link"; -{* linkage file for molecule 19 *} -{===>} prot_cg_link_mol19="protein-CG-Martini-2-2.link"; -{* linkage file for molecule 20 *} -{===>} prot_cg_link_mol20="protein-CG-Martini-2-2.link"; - -{* energy parameter file for molecule 1 *} -{===>} prot_cg_par_mol1="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 2 *} -{===>} prot_cg_par_mol2="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 3 *} -{===>} prot_cg_par_mol3="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 4 *} -{===>} prot_cg_par_mol4="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 5 *} -{===>} prot_cg_par_mol5="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 6 *} -{===>} prot_cg_par_mol6="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 7 *} -{===>} prot_cg_par_mol7="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 8 *} -{===>} prot_cg_par_mol8="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 9 *} -{===>} prot_cg_par_mol9="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 10 *} -{===>} prot_cg_par_mol10="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 11 *} -{===>} prot_cg_par_mol11="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 12 *} -{===>} prot_cg_par_mol12="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 13 *} -{===>} prot_cg_par_mol13="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 14 *} -{===>} prot_cg_par_mol14="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 15 *} -{===>} prot_cg_par_mol15="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 16 *} -{===>} prot_cg_par_mol16="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 17 *} -{===>} prot_cg_par_mol17="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 18 *} -{===>} prot_cg_par_mol18="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 19 *} -{===>} prot_cg_par_mol19="protein-CG-Martini-2-2.param"; -{* energy parameter file for molecule 20 *} -{===>} prot_cg_par_mol20="protein-CG-Martini-2-2.param"; - - -{===================== energy and interaction parameters ==================} - -{ Do you want to include dihedral angle energy terms? } -{ choice: true false } -dihedflag=true; - -{* Do you want to include the electrostatic energy term for docking? *} -{* Note that it will be automatically included in the solvent refinement *} - -{* Include electrostatic during rigid body docking (it0)? *} -{+ choice: true false +} -{===>} elecflag_0=true; - -{* Give the epsilon constant for the electrostatic energy term in it0 *} -{===>} epsilon_0=10.0; - -{* Use constant (cdie) or distance-dependent (rdie) dielectric in it0? *} -{+ choice: cdie rdie +} -{===>} dielec_0=rdie; - -{* Include electrostatic during semi-flexible SA (it1)? *} -{+ choice: true false +} -{===>} elecflag_1=true; - -{* Give the epsilon constant for the electrostatic energy term in it1 *} -{===>} epsilon_1=1.0; - -{* Use constant (cdie) or distance-dependent (rdie) dielectric in it0? *} -{+ choice: cdie rdie +} -{===>} dielec_1=rdie; - -{* Scaling of intermolecular interactions for rigid body EM*} -{===>} inter_rigid=1.0; - -{* Scaling of intermolecular interactions for semi-flexible SA*} -{+ table: rows=3 "Rigid body dynamic " "SA with flexible side-chains (cool2)" "SA with flexible backbone and side-chains (cool3)" - cols=2 "Init value" "Final value" +} -{===>} init_rigid=0.001; -{===>} fin_rigid=0.001; -{===>} init_cool2=0.001; -{===>} fin_cool2=1.0; -{===>} init_cool3=0.05; -{===>} fin_cool3=1.0; - -{* Interaction matrix for non-bonded interactions*} -{+ table: rows=6 "Mol 1" "Mol 2" "Mol 3" "Mol 4" "Mol 5" "Mol 6" "Mol 7" "Mol 8" "Mol 9" Mol 10" "Mol 11" Mol 12" "Mol 13" "Mol 14" "Mol 15" "Mol 16" "Mol 17" "Mol 18" "Mol 19" "Mol 20" - cols=6 "Mol 1" "Mol 2" "Mol 3" "Mol 4" "Mol 5" "Mol 6" "Mol 7" "Mol 8" "Mol 9" Mol 10" "Mol 11" Mol 12" "Mol 13" "Mol 14" "Mol 15" "Mol 16" "Mol 17" "Mol 18" "Mol 19" "Mol 20" +} -{===>} int_1_1=1.0; -{===>} int_1_2=1.0; -{===>} int_1_3=1.0; -{===>} int_1_4=1.0; -{===>} int_1_5=1.0; -{===>} int_1_6=1.0; -{===>} int_1_7=1.0; -{===>} int_1_8=1.0; -{===>} int_1_9=1.0; -{===>} int_1_10=1.0; -{===>} int_1_11=1.0; -{===>} int_1_12=1.0; -{===>} int_1_13=1.0; -{===>} int_1_14=1.0; -{===>} int_1_15=1.0; -{===>} int_1_16=1.0; -{===>} int_1_17=1.0; -{===>} int_1_18=1.0; -{===>} int_1_19=1.0; -{===>} int_1_20=1.0; -{===>} int_2_1="N.A."; -{===>} int_2_2=1.0; -{===>} int_2_3=1.0; -{===>} int_2_4=1.0; -{===>} int_2_5=1.0; -{===>} int_2_6=1.0; -{===>} int_2_7=1.0; -{===>} int_2_8=1.0; -{===>} int_2_9=1.0; -{===>} int_2_10=1.0; -{===>} int_2_11=1.0; -{===>} int_2_12=1.0; -{===>} int_2_13=1.0; -{===>} int_2_14=1.0; -{===>} int_2_15=1.0; -{===>} int_2_16=1.0; -{===>} int_2_17=1.0; -{===>} int_2_18=1.0; -{===>} int_2_19=1.0; -{===>} int_2_20=1.0; -{===>} int_3_1="N.A."; -{===>} int_3_2="N.A."; -{===>} int_3_3=1.0; -{===>} int_3_4=1.0; -{===>} int_3_5=1.0; -{===>} int_3_6=1.0; -{===>} int_3_7=1.0; -{===>} int_3_8=1.0; -{===>} int_3_9=1.0; -{===>} int_3_10=1.0; -{===>} int_3_11=1.0; -{===>} int_3_12=1.0; -{===>} int_3_13=1.0; -{===>} int_3_14=1.0; -{===>} int_3_15=1.0; -{===>} int_3_16=1.0; -{===>} int_3_17=1.0; -{===>} int_3_18=1.0; -{===>} int_3_19=1.0; -{===>} int_3_20=1.0; -{===>} int_4_1="N.A."; -{===>} int_4_2="N.A."; -{===>} int_4_3="N.A."; -{===>} int_4_4=1.0; -{===>} int_4_5=1.0; -{===>} int_4_6=1.0; -{===>} int_4_7=1.0; -{===>} int_4_8=1.0; -{===>} int_4_9=1.0; -{===>} int_4_10=1.0; -{===>} int_4_11=1.0; -{===>} int_4_12=1.0; -{===>} int_4_13=1.0; -{===>} int_4_14=1.0; -{===>} int_4_15=1.0; -{===>} int_4_16=1.0; -{===>} int_4_17=1.0; -{===>} int_4_18=1.0; -{===>} int_4_19=1.0; -{===>} int_4_20=1.0; -{===>} int_5_1="N.A."; -{===>} int_5_2="N.A."; -{===>} int_5_3="N.A."; -{===>} int_5_4="N.A."; -{===>} int_5_5=1.0; -{===>} int_5_6=1.0; -{===>} int_5_7=1.0; -{===>} int_5_8=1.0; -{===>} int_5_9=1.0; -{===>} int_5_10=1.0; -{===>} int_5_11=1.0; -{===>} int_5_12=1.0; -{===>} int_5_13=1.0; -{===>} int_5_14=1.0; -{===>} int_5_15=1.0; -{===>} int_5_16=1.0; -{===>} int_5_17=1.0; -{===>} int_5_18=1.0; -{===>} int_5_19=1.0; -{===>} int_5_20=1.0; -{===>} int_6_1="N.A."; -{===>} int_6_2="N.A."; -{===>} int_6_3="N.A."; -{===>} int_6_4="N.A."; -{===>} int_6_5="N.A."; -{===>} int_6_6=1.0; -{===>} int_6_7=1.0; -{===>} int_6_8=1.0; -{===>} int_6_9=1.0; -{===>} int_6_10=1.0; -{===>} int_6_11=1.0; -{===>} int_6_12=1.0; -{===>} int_6_13=1.0; -{===>} int_6_14=1.0; -{===>} int_6_15=1.0; -{===>} int_6_16=1.0; -{===>} int_6_17=1.0; -{===>} int_6_18=1.0; -{===>} int_6_19=1.0; -{===>} int_6_20=1.0; -{===>} int_7_1="N.A."; -{===>} int_7_2="N.A."; -{===>} int_7_3="N.A."; -{===>} int_7_4="N.A."; -{===>} int_7_5="N.A."; -{===>} int_7_6="N.A."; -{===>} int_7_7=1.0; -{===>} int_7_8=1.0; -{===>} int_7_9=1.0; -{===>} int_7_10=1.0; -{===>} int_7_11=1.0; -{===>} int_7_12=1.0; -{===>} int_7_13=1.0; -{===>} int_7_14=1.0; -{===>} int_7_15=1.0; -{===>} int_7_16=1.0; -{===>} int_7_17=1.0; -{===>} int_7_18=1.0; -{===>} int_7_19=1.0; -{===>} int_7_20=1.0; -{===>} int_8_1="N.A."; -{===>} int_8_2="N.A."; -{===>} int_8_3="N.A."; -{===>} int_8_4="N.A."; -{===>} int_8_5="N.A."; -{===>} int_8_6="N.A."; -{===>} int_8_7="N.A."; -{===>} int_8_8=1.0; -{===>} int_8_9=1.0; -{===>} int_8_10=1.0; -{===>} int_8_11=1.0; -{===>} int_8_12=1.0; -{===>} int_8_13=1.0; -{===>} int_8_14=1.0; -{===>} int_8_15=1.0; -{===>} int_8_16=1.0; -{===>} int_8_17=1.0; -{===>} int_8_18=1.0; -{===>} int_8_19=1.0; -{===>} int_8_20=1.0; -{===>} int_9_1="N.A."; -{===>} int_9_2="N.A."; -{===>} int_9_3="N.A."; -{===>} int_9_4="N.A."; -{===>} int_9_5="N.A."; -{===>} int_9_6="N.A."; -{===>} int_9_7="N.A."; -{===>} int_9_8="N.A."; -{===>} int_9_9=1.0; -{===>} int_9_10=1.0; -{===>} int_9_11=1.0; -{===>} int_9_12=1.0; -{===>} int_9_13=1.0; -{===>} int_9_14=1.0; -{===>} int_9_15=1.0; -{===>} int_9_16=1.0; -{===>} int_9_17=1.0; -{===>} int_9_18=1.0; -{===>} int_9_19=1.0; -{===>} int_9_20=1.0; -{===>} int_10_1="N.A."; -{===>} int_10_2="N.A."; -{===>} int_10_3="N.A."; -{===>} int_10_4="N.A."; -{===>} int_10_5="N.A."; -{===>} int_10_6="N.A."; -{===>} int_10_7="N.A."; -{===>} int_10_8="N.A."; -{===>} int_10_9="N.A."; -{===>} int_10_10=1.0; -{===>} int_10_11=1.0; -{===>} int_10_12=1.0; -{===>} int_10_13=1.0; -{===>} int_10_14=1.0; -{===>} int_10_15=1.0; -{===>} int_10_16=1.0; -{===>} int_10_17=1.0; -{===>} int_10_18=1.0; -{===>} int_10_19=1.0; -{===>} int_10_20=1.0; -{===>} int_11_1="N.A."; -{===>} int_11_2="N.A."; -{===>} int_11_3="N.A."; -{===>} int_11_4="N.A."; -{===>} int_11_5="N.A."; -{===>} int_11_6="N.A."; -{===>} int_11_7="N.A."; -{===>} int_11_8="N.A."; -{===>} int_11_9="N.A."; -{===>} int_11_10="N.A."; -{===>} int_11_11=1.0; -{===>} int_11_12=1.0; -{===>} int_11_13=1.0; -{===>} int_11_14=1.0; -{===>} int_11_15=1.0; -{===>} int_11_16=1.0; -{===>} int_11_17=1.0; -{===>} int_11_18=1.0; -{===>} int_11_19=1.0; -{===>} int_11_20=1.0; -{===>} int_12_1="N.A."; -{===>} int_12_2="N.A."; -{===>} int_12_3="N.A."; -{===>} int_12_4="N.A."; -{===>} int_12_5="N.A."; -{===>} int_12_6="N.A."; -{===>} int_12_7="N.A."; -{===>} int_12_8="N.A."; -{===>} int_12_9="N.A."; -{===>} int_12_10="N.A."; -{===>} int_12_11="N.A."; -{===>} int_12_12=1.0; -{===>} int_12_13=1.0; -{===>} int_12_14=1.0; -{===>} int_12_15=1.0; -{===>} int_12_16=1.0; -{===>} int_12_17=1.0; -{===>} int_12_18=1.0; -{===>} int_12_19=1.0; -{===>} int_12_20=1.0; -{===>} int_13_1="N.A."; -{===>} int_13_2="N.A."; -{===>} int_13_3="N.A."; -{===>} int_13_4="N.A."; -{===>} int_13_5="N.A."; -{===>} int_13_6="N.A."; -{===>} int_13_7="N.A."; -{===>} int_13_8="N.A."; -{===>} int_13_9="N.A."; -{===>} int_13_10="N.A."; -{===>} int_13_11="N.A."; -{===>} int_13_12="N.A."; -{===>} int_13_13=1.0; -{===>} int_13_14=1.0; -{===>} int_13_15=1.0; -{===>} int_13_16=1.0; -{===>} int_13_17=1.0; -{===>} int_13_18=1.0; -{===>} int_13_19=1.0; -{===>} int_13_20=1.0; -{===>} int_14_1="N.A."; -{===>} int_14_2="N.A."; -{===>} int_14_3="N.A."; -{===>} int_14_4="N.A."; -{===>} int_14_5="N.A."; -{===>} int_14_6="N.A."; -{===>} int_14_7="N.A."; -{===>} int_14_8="N.A."; -{===>} int_14_9="N.A."; -{===>} int_14_10="N.A."; -{===>} int_14_11="N.A."; -{===>} int_14_12="N.A."; -{===>} int_14_13="N.A."; -{===>} int_14_14=1.0; -{===>} int_14_15=1.0; -{===>} int_14_16=1.0; -{===>} int_14_17=1.0; -{===>} int_14_18=1.0; -{===>} int_14_19=1.0; -{===>} int_14_20=1.0; -{===>} int_15_2="N.A."; -{===>} int_15_3="N.A."; -{===>} int_15_4="N.A."; -{===>} int_15_5="N.A."; -{===>} int_15_6="N.A."; -{===>} int_15_7="N.A."; -{===>} int_15_8="N.A."; -{===>} int_15_9="N.A."; -{===>} int_15_10="N.A."; -{===>} int_15_11="N.A."; -{===>} int_15_12="N.A."; -{===>} int_15_13="N.A."; -{===>} int_15_14="N.A."; -{===>} int_15_15=1.0; -{===>} int_15_16=1.0; -{===>} int_15_17=1.0; -{===>} int_15_18=1.0; -{===>} int_15_19=1.0; -{===>} int_15_20=1.0; -{===>} int_16_1="N.A."; -{===>} int_16_2="N.A."; -{===>} int_16_3="N.A."; -{===>} int_16_4="N.A."; -{===>} int_16_5="N.A."; -{===>} int_16_6="N.A."; -{===>} int_16_7="N.A."; -{===>} int_16_8="N.A."; -{===>} int_16_9="N.A."; -{===>} int_16_10="N.A."; -{===>} int_16_11="N.A."; -{===>} int_16_12="N.A."; -{===>} int_16_13="N.A."; -{===>} int_16_14="N.A."; -{===>} int_16_15="N.A."; -{===>} int_16_16=1.0; -{===>} int_16_17=1.0; -{===>} int_16_18=1.0; -{===>} int_16_19=1.0; -{===>} int_16_20=1.0; -{===>} int_17_1="N.A."; -{===>} int_17_2="N.A."; -{===>} int_17_3="N.A."; -{===>} int_17_4="N.A."; -{===>} int_17_5="N.A."; -{===>} int_17_6="N.A."; -{===>} int_17_7="N.A."; -{===>} int_17_8="N.A."; -{===>} int_17_9="N.A."; -{===>} int_17_10="N.A."; -{===>} int_17_11="N.A."; -{===>} int_17_12="N.A."; -{===>} int_17_13="N.A."; -{===>} int_17_14="N.A."; -{===>} int_17_15="N.A."; -{===>} int_17_16="N.A."; -{===>} int_17_17=1.0; -{===>} int_17_18=1.0; -{===>} int_17_19=1.0; -{===>} int_17_20=1.0; -{===>} int_18_1="N.A."; -{===>} int_18_2="N.A."; -{===>} int_18_3="N.A."; -{===>} int_18_4="N.A."; -{===>} int_18_5="N.A."; -{===>} int_18_6="N.A."; -{===>} int_18_7="N.A."; -{===>} int_18_8="N.A."; -{===>} int_18_9="N.A."; -{===>} int_18_10="N.A."; -{===>} int_18_11="N.A."; -{===>} int_18_12="N.A."; -{===>} int_18_13="N.A."; -{===>} int_18_14="N.A."; -{===>} int_18_15="N.A."; -{===>} int_18_16="N.A."; -{===>} int_18_17="N.A."; -{===>} int_18_18=1.0; -{===>} int_18_19=1.0; -{===>} int_18_20=1.0; -{===>} int_19_1="N.A."; -{===>} int_19_2="N.A."; -{===>} int_19_3="N.A."; -{===>} int_19_4="N.A."; -{===>} int_19_5="N.A."; -{===>} int_19_6="N.A."; -{===>} int_19_7="N.A."; -{===>} int_19_8="N.A."; -{===>} int_19_9="N.A."; -{===>} int_19_10="N.A."; -{===>} int_19_11="N.A."; -{===>} int_19_12="N.A."; -{===>} int_19_13="N.A."; -{===>} int_19_14="N.A."; -{===>} int_19_15="N.A."; -{===>} int_19_16="N.A."; -{===>} int_19_17="N.A."; -{===>} int_19_18="N.A."; -{===>} int_19_19=1.0; -{===>} int_19_20=1.0; -{===>} int_20_1="N.A."; -{===>} int_20_2="N.A."; -{===>} int_20_3="N.A."; -{===>} int_20_4="N.A."; -{===>} int_20_5="N.A."; -{===>} int_20_6="N.A."; -{===>} int_20_7="N.A."; -{===>} int_20_8="N.A."; -{===>} int_20_9="N.A."; -{===>} int_20_10="N.A."; -{===>} int_20_11="N.A."; -{===>} int_20_12="N.A."; -{===>} int_20_13="N.A."; -{===>} int_20_14="N.A."; -{===>} int_20_15="N.A."; -{===>} int_20_16="N.A."; -{===>} int_20_17="N.A."; -{===>} int_20_18="N.A."; -{===>} int_20_19="N.A."; -{===>} int_20_20=1.0; - -{===================== Number of structures to dock =======================} -{* Setting for the rigid-body (it0) and semi-flexible refiment (it1) *} - -{* number of structures for rigid body docking *} -{===>} structures_0=1000; - keepstruct_0=&structures_0; -{* number of structures for refinement *} -{===>} structures_1=200; - keepstruct_1=&structures_1; - keepstruct_2=&structures_1; -{* number of structures to be analysed*} -{===>} anastruc_1=200; - anastruc_0=&anastruc_1; - anastruc_2=&anastruc_1; - -{* Sampling of symmetry related solutions *} - -{* Sample 180 degrees rotated solutions during rigid body EM? *} -{+ choice: true false +} -{===>} rotate180_it0=true; - -{* Sample 180 degrees rotated solutions during semi-flexible SA?*} -{+ choice: true false +} -{===>} rotate180_it1=false; - - -{=========================== DOCKING protocol =============================} -{* Cross-dock all combinations in the ensembles of starting structures? *} -{* Turn off this option if you only want to dock structure 1 of ensemble A *} -{* to structure 1 of ensemble B, structure 2 to structure 2, etc. *} -{+ choice: true false +} -{===>} crossdock=true; - -{* Randomize starting orientations? *} -{+ choice: true false +} -{===>} randorien=true; - -{* Expand starting orientations? *} -{+ choice: true false +} -{===>} expand=false; - -{* Expansion percentage *} -{===>} expansion=0.2; - -{* Random rotation angle *} -{===>} randangle=6; - -{* Rebuild missing atoms in the context of the complex? (refinement mode) *} -{+ choice: true false +} -{===>} rebuildcplx=false; - -{* Perform initial rigid body minimisation? *} -{+ choice: true false +} -{===>} rigidmini=true; - -{* Allow translation in rigid body minimisation? *} -{+ choice: true false +} -{===>} rigidtrans=true; - -{* Number of trials for rigid body minimisation? *} -{===>} ntrials=5; - -{* initial seed for random number generator *} -{* change to get different initial velocities *} -{===>} iniseed=917; - -{* temperature for rigid body high temperature TAD *} -{===>} tadhigh_t=2000; - -{* initial temperature for rigid body first TAD cooling step *} -{===>} tadinit1_t=2000; - -{* final temperature after first cooling step *} -{===>} tadfinal1_t=500; - -{* initial temperature for second TAD cooling step with flexible side-chain at the inferface *} -{===>} tadinit2_t=1000; - -{* finale temperature after second cooling step *} -{===>} tadfinal2_t=50; - -{* initial temperature for third TAD cooling step with fully flexible interface *} -{===>} tadinit3_t=1000; - -{* finale temperature after third cooling step *} -{===>} tadfinal3_t=50; - -{* time step *} -{===>} timestep=0.002; -{* factor for timestep in TAD *} -{===>} tadfactor=8; - -{* Number of EM steps for translational minimisation? *} -{===>} emstepstrans=1000; - -{* number of MD steps for rigid body high temperature TAD *} -{===>} initiosteps=500; - -{* number of MD steps during first rigid body cooling stage *} -{===>} cool1_steps=500; - -{* number of MD steps during second cooling stage with flexible side-chains at interface *} -{===>} cool2_steps=1000; - -{* number of MD steps during third cooling stage with fully flexible interface *} -{===>} cool3_steps=1000; - - -{======================= Solvated rigid body docking=======================} -{* perform solvated docking ? *} -{+ choice: true false +} -{===>} waterdock=false; - -{* which method to use for solvating? *} -{* db: database-based (recommended), restraints: for restrained solvating to amino-acid most often forming -water mediated contacts and blank (""): for uniform waterlayer *} -{+ choice: "db" "restraints" "" +} -{===>} solvate_method="db"; - -{* which propensity database to use? *} -{* statistical: based on an analysis of water-mediated contacts in the PDB, kyte-doolittle: based on the Kyte-Doolittle hydrophobicity scalte *} -{+ choice: "statistical" "kytedoolittle" +} -{===>} db_method="kytedoolittle"; - -{* initial cutoff for restraints solvating method *} -{* all waters further away from a highly occuring water solvated residue will be removed in the generation -of the initial solvation shell *} -{===>} water_restraint_initial=5.0; - -{* cutoff for restraints solvating method *} -{* upper distance limit for defining distance restraints between water and amino-acids often found to be -involved in water-mediated contacts *} -{===>} water_restraint_cutoff=5.0; - -{* force constant for restrainted solvating method *} -{===>} water_restraint_scale=25.0; - -{* fraction of water to keep *} -{* this is the fraction of all interface water after the initial rigid body docking that will be kept -(note that more waters might be removed if the interaction energy is unfavorable *} -{===>} water_tokeep=0.50; - -{* fraction of water around DNA to keep *} -{* this is the fraction of interface water involving DNA phoshpates after the initial rigid body docking that will be kept -(note that more waters might be removed if the interaction energy is unfavorable *} -{===>} dnap_water_tokeep=0.75; - -{* random fraction to be added to the fraction of water to keep *} -{===>} water_randfrac=0.0; - -{* water-protein surface-cutoff *} -{* waters further away than this cutoff distance from any component of the complex will be removed *} -{===>} water_surfcutoff=8.0; - -{* do some water analysis *} -{+ choice: true false +} -{===>} water_analysis=false; - -{* allows translation of water molecules during rigid-body docking, true or false: *} -{+ choice: true false +} -{===>} transwater=true; - -{* number of different initial solvation shells to generate *} -{===>} waterensemble=1; - - -{==================== final explicit solvent refinement ==================} -{* Do you want to refine your docking models in explicit solvent? *} -{+ choice: "yes" "no" +} -{===>} firstwater="yes"; - -{* Build explicit solvent shell? (Can be turned off the large molecules or when morphing CG to AA models) *} -{* Only EM will then be performed *} -{+ choice: true false +} -{===>} solvshell=false; - -{* Which solvent do you want to use? *} -{+ choice: "water" "dmso" +} -{===>} solvent="water"; - -{* number of structures for the explicit solvent refinement *} -{* the n best structures will be refined *} -{===>} waterrefine=200; - structures_2=&waterrefine; - -{* number of steps for heating phase (100, 200, 300K)? *} -{===>} waterheatsteps=100; - -{* number of steps for 300K sampling phase? *} -{===>} watersteps=1250; - -{* number of steps for cooling phase (300, 200, 100K)? *} -{===>} watercoolsteps=500; - -{* write additional PDB files including solvent ? *} -{+ choice: true false +} -{===>} keepwater=false; - - -{================================ Scoring =================================} -{* Settings for the scoring of the docking solutions *} - -{* Define the weights for the various terms for the sorting of structures (scoring) *} -{+ table: rows=15 "Evdw" "Eelec" "Eair" "Erg" "Esani" "Exrdc" "Expcs" "Edani" "Evean" "Ecdih" "Esym" "Ezres" "BSA" "dEint" "Edesolv" - cols=3 "Rigid body EM" "semi-flexible SA" "Water refinement" +} -{===>} w_vdw_0=0.01; -{===>} w_vdw_1=1.0; -{===>} w_vdw_2=1.0; - -{===>} w_elec_0=1.0; -{===>} w_elec_1=1.0; -{===>} w_elec_2=0.2; - -{===>} w_dist_0=0.01; -{===>} w_dist_1=0.1; -{===>} w_dist_2=0.1; - -{===>} w_rg_0=0.1; -{===>} w_rg_1=1.0; -{===>} w_rg_2=1.0; - -{===>} w_sani_0=0.1; -{===>} w_sani_1=0.1; -{===>} w_sani_2=0.1; - -{===>} w_xrdc_0=0.1; -{===>} w_xrdc_1=0.1; -{===>} w_xrdc_2=0.1; - -{===>} w_xpcs_0=0.1; -{===>} w_xpcs_1=0.1; -{===>} w_xpcs_2=0.1; - -{===>} w_dani_0=0.01; -{===>} w_dani_1=0.1; -{===>} w_dani_2=0.1; - -{===>} w_vean_0=0.1; -{===>} w_vean_1=0.1; -{===>} w_vean_2=0.1; - -{===>} w_cdih_0=0.0; -{===>} w_cdih_1=0.0; -{===>} w_cdih_2=0.0; - -{===>} w_sym_0=0.1; -{===>} w_sym_1=0.1; -{===>} w_sym_2=0.1; - -{===>} w_zres_0=0.1; -{===>} w_zres_1=0.1; -{===>} w_zres_2=0.1; - -{===>} w_bsa_0=-0.01; -{===>} w_bsa_1=-0.01; -{===>} w_bsa_2=0.0; - -{===>} w_deint_0=0.0; -{===>} w_deint_1=0.0; -{===>} w_deint_2=0.0; - -{===>} w_desolv_0=1.0; -{===>} w_desolv_1=1.0; -{===>} w_desolv_2=1.0; - -{* It is possible to skip structures in the selection of structure in it0 *} -{* Give for this the number of structures to skip: *} -{===>} skip_struc=0; - - -{======================= analysis and clustering ==========================} -{* Full or limited analysis of results? *} -{+ choice: "full" "cluster" "none" +} -{===>} runana="cluster"; - -{* Cutoff distance (proton-acceptor) to define an hydrogen bond? *} -{===>} dist_hb=2.5; - -{* Cutoff distance (carbon-carbon) to define an hydrophobic contact? *} -{===>} dist_nb=3.9; - -{* Clustering method (RMSD or Fraction of Common Contacts (FCC)) *} -{+ choice: "RMSD" "FCC" +} -{===>} clust_meth="FCC"; - -{* RMSD cutoff for clustering? (Recommended values: RMSD 7.5, FCC 0.60) *} -{===>} clust_cutoff=0.60; - -{* Minimum cluster size? *} -{===>} clust_size=4; - -{* Chain-Agnostic Algorithm (used for FCC clustering in symmetrical complexes) *} -{+ choice: "true" "false" +} -{===>} fcc_ignc=false; - -{======================= final clean-up ===================================} -{* Clean up the run directory after completion (only files for struct #1 are kept) ? *} -{+ choice: true false +} -{===>} cleanup=true; - - -{============================ parallel jobs ===============================} -{* How many nodes do you want to use in parallel? *} -{* leave unused fields blank, make sure that the queues are actually running *} -{+ table: rows=10 "1" "2" "3" "4" "5" "6" "7" "8" "9" "10" - cols=3 "queue command" "cns executable" "number of jobs" +} - -{===>} queue_1="ssub short"; -{===>} cns_exe_1="/home/software/science/cns/cns_solve_1.31-UU/intel-x86_64bit-linux/bin/cns"; -{===>} cpunumber_1=50; - -{===>} queue_2=""; -{===>} cns_exe_2=""; -{===>} cpunumber_2=0; - -{===>} queue_3=""; -{===>} cns_exe_3=""; -{===>} cpunumber_3=0; - -{===>} queue_4=""; -{===>} cns_exe_4=""; -{===>} cpunumber_4=0; - -{===>} queue_5=""; -{===>} cns_exe_5=""; -{===>} cpunumber_5=0; - -{===>} queue_6=""; -{===>} cns_exe_6=""; -{===>} cpunumber_6=0; - -{===>} queue_7=""; -{===>} cns_exe_7=""; -{===>} cpunumber_7=0; - -{===>} queue_8=""; -{===>} cns_exe_8=""; -{===>} cpunumber_8=0; - -{===>} queue_9=""; -{===>} cns_exe_9=""; -{===>} cpunumber_9=0; - -{===>} queue_10=""; -{===>} cns_exe_10=""; -{===>} cpunumber_10=0; - -{===========================================================================} -{ things below this line do not normally need to be changed } -{===========================================================================} - -) {- end block parameter definition -} - -!for global parameters (local variables (suffix ) => global variables): -evaluate (&saprotocol.crossdock=&crossdock) -evaluate (&saprotocol.randorien=&randorien) -evaluate (&saprotocol.rebuildcplx=&rebuildcplx) -evaluate (&saprotocol.rigidmini=&rigidmini) -evaluate (&saprotocol.rigidtrans=&rigidtrans) -evaluate (&saprotocol.expand=&expand) -evaluate (&saprotocol.expansion=&expansion) -evaluate (&saprotocol.randangle=&randangle) - -if (&saprotocol.expand eq true) then - evaluate (&saprotocol.randorien=false) - evaluate (&saprotocol.rigidmini=false) -end if - -evaluate (&saprotocol.ntrials=&ntrials) -evaluate (&saprotocol.iniseed=&iniseed) -evaluate (&saprotocol.tadhigh_t=&tadhigh_t) -evaluate (&saprotocol.t1_init=&tadinit1_t) -evaluate (&saprotocol.t2_init=&tadinit2_t) -evaluate (&saprotocol.t3_init=&tadinit3_t) -evaluate (&saprotocol.t1_final=&tadfinal1_t) -evaluate (&saprotocol.t2_final=&tadfinal2_t) -evaluate (&saprotocol.t3_final=&tadfinal3_t) -evaluate (&saprotocol.inter_rigid=&inter_rigid) -evaluate (&saprotocol.inter_init_rigid=&init_rigid) -evaluate (&saprotocol.inter_fin_rigid=&fin_rigid) -evaluate (&saprotocol.inter_init_cool2=&init_cool2) -evaluate (&saprotocol.inter_fin_cool2=&fin_cool2) -evaluate (&saprotocol.inter_init_cool3=&init_cool3) -evaluate (&saprotocol.inter_fin_cool3=&fin_cool3) -evaluate (&saprotocol.rotate180_it0=&rotate180_it0) -evaluate (&saprotocol.rotate180_it1=&rotate180_it1) -evaluate (&saprotocol.tempstep=50) -evaluate (&saprotocol.timestep=×tep) -evaluate (&saprotocol.tadfactor=&tadfactor) -evaluate (&saprotocol.emstepstrans=&emstepstrans) -evaluate (&saprotocol.initiosteps=&initiosteps) -evaluate (&saprotocol.cool1_steps=&cool1_steps) -evaluate (&saprotocol.cool2_steps=&cool2_steps) -evaluate (&saprotocol.cool3_steps=&cool3_steps) -evaluate (&saprotocol.fbeta=100) -evaluate (&saprotocol.mass=100) - -evaluate (&filenames.fileroot=&fileroot) -evaluate (&filenames.template=&fileroot + "_1.pdb") - -evaluate (&iterations.ini_count =1) -evaluate (&iterations.structures =&structures_$iteration) -evaluate (&iterations.keepstruct =&keepstruct_$iteration) -evaluate (&iterations.w_vdw =&w_vdw_$iteration) -evaluate (&iterations.w_elec =&w_elec_$iteration) -evaluate (&iterations.w_dist =&w_dist_$iteration) -evaluate (&iterations.w_rg =&w_rg_$iteration) -evaluate (&iterations.w_sani =&w_sani_$iteration) -evaluate (&iterations.w_xrdc =&w_xrdc_$iteration) -evaluate (&iterations.w_xpcs =&w_xpcs_$iteration) -evaluate (&iterations.w_dani =&w_dani_$iteration) -evaluate (&iterations.w_vean =&w_vean_$iteration) -evaluate (&iterations.w_cdih =&w_cdih_$iteration) -evaluate (&iterations.w_sym =&w_sym_$iteration) -evaluate (&iterations.w_zres =&w_zres_$iteration) -evaluate (&iterations.w_bsa =&w_bsa_$iteration) -evaluate (&iterations.w_deint =&w_deint_$iteration) -evaluate (&iterations.w_desolv =&w_desolv_$iteration) -evaluate (&iterations.anastruc =&anastruc_$iteration) -evaluate (&iterations.w_lcc = &w_lcc_$iteration) - - -evaluate ($Data.ncomponents=&ncomponents) - -evaluate ($nmol=1) -while ($nmol <= $Data.ncomponents) loop mol - - !aa topology, linkage and parameters files - evaluate (&toppar.prot_top_$nmol=&prot_top_mol$nmol ) - evaluate (&toppar.prot_link_$nmol=&prot_link_mol$nmol ) - evaluate (&toppar.prot_par_$nmol=&prot_par_mol$nmol ) - - !coarse grained topology, linkage and parameters files - evaluate (&toppar.prot_cg_top_$nmol=&prot_cg_top_mol$nmol ) - evaluate (&toppar.prot_cg_link_$nmol=&prot_cg_link_mol$nmol ) - evaluate (&toppar.prot_cg_par_$nmol=&prot_cg_par_mol$nmol ) - - !molecule related (coordinate files, rootname, fix, type, coarse grained, segid) - evaluate (&toppar.prot_coor_$nmol=&prot_coor_mol$nmol) - evaluate (&toppar.prot_root_$nmol=&prot_root_mol$nmol) - evaluate (&toppar.fix_origin_$nmol=&fix_origin_mol$nmol) - evaluate (&toppar.dna_$nmol=&dna_mol$nmol) - evaluate (&toppar.cyclicpept_$nmol=&cyclicpept_mol$nmol) - evaluate (&toppar.shape_$nmol=&shape_mol$nmol) - evaluate (&toppar.cg_$nmol=&cg_mol$nmol) - evaluate (&toppar.prot_segid_$nmol=&prot_segid_mol$nmol) - - !semi flexible segments - evaluate (&toppar.nseg_$nmol=&nseg_$nmol) - evaluate ($nseg = 1) - while ($nseg <= &toppar.nseg_$nmol) loop seg - evaluate (&toppar.start_seg_$nmol_$nseg=&start_seg_$nmol_$nseg) - evaluate (&toppar.end_seg_$nmol_$nseg=&end_seg_$nmol_$nseg) - evaluate ($nseg = $nseg + 1) - end loop seg - - !fully flexible segments - evaluate (&toppar.nfle_$nmol=&nfle_$nmol) - evaluate ($nfle = 1) - while ($nfle <= &toppar.nfle_$nmol) loop fle - evaluate (&toppar.start_fle_$nmol_$nfle=&start_fle_$nmol_$nfle) - evaluate (&toppar.end_fle_$nmol_$nfle=&end_fle_$nmol_$nfle) - evaluate ($nfle = $nfle + 1) - end loop fle - - !histidine patches - evaluate (&toppar.autohis=&autohis) - evaluate (&toppar.nhisd_$nmol=&numhisd_$nmol) - evaluate ($ncc=1) - while ($ncc <= &toppar.nhisd_$nmol) loop hisd - evaluate (&toppar.hisd_resid_$nmol_$ncc=&hisd_$nmol_$ncc) - evaluate ($ncc = $ncc + 1) - end loop hisd - - evaluate (&toppar.nhise_$nmol=&numhise_$nmol) - evaluate ($ncc=1) - while ($ncc <= &toppar.nhise_$nmol) loop hisd - evaluate (&toppar.hise_resid_$nmol_$ncc=&hise_$nmol_$ncc) - evaluate ($ncc = $ncc + 1) - end loop hisd - - evaluate ($nmol = $nmol + 1) - -end loop mol - -! non-bonded parameter set to use -evaluate (&toppar.par_nonbonded=&par_nonbonded) - -! z-restraining -evaluate ($Data.flags.zres = &zres_on) -evaluate ($Data.numzres=&numzres) -evaluate ($ncc=1) -while ($ncc <= &numzres) loop zres - evaluate (&toppar.zres_sta_$ncc=&zres_sta_$ncc) - evaluate (&toppar.zres_end_$ncc=&zres_end_$ncc) - evaluate (&toppar.zres_seg_$ncc=&zres_seg_$ncc) - evaluate (&toppar.zres_type_$ncc=&zres_type_$ncc) - evaluate ($ncc = $ncc + 1) -end loop zres - -! NCS restraints -evaluate ($Data.kncs=&kncs) -evaluate ($Data.flags.ncs = &ncs_on) -evaluate ($Data.numncs=&numncs) -evaluate ($ncc=1) -while ($ncc <= &numncs) loop ncs - evaluate (&toppar.ncs_sta1_$ncc=&ncs_sta1_$ncc) - evaluate (&toppar.ncs_end1_$ncc=&ncs_end1_$ncc) - evaluate (&toppar.ncs_seg1_$ncc=&ncs_seg1_$ncc) - evaluate (&toppar.ncs_sta2_$ncc=&ncs_sta2_$ncc) - evaluate (&toppar.ncs_end2_$ncc=&ncs_end2_$ncc) - evaluate (&toppar.ncs_seg2_$ncc=&ncs_seg2_$ncc) - evaluate ($ncc = $ncc + 1) -end loop ncs - -! Symmetry restraints -evaluate ($Data.ksym=&ksym) -evaluate ($Data.flags.sym = &sym_on) -evaluate ($Data.numc2sym=&numc2sym) -evaluate ($nsym=1) -while ($nsym <= &numc2sym) loop sym - evaluate (&toppar.c2sym_sta1_$nsym=&c2sym_sta1_$nsym) - evaluate (&toppar.c2sym_end1_$nsym=&c2sym_end1_$nsym) - evaluate (&toppar.c2sym_seg1_$nsym=&c2sym_seg1_$nsym) - evaluate (&toppar.c2sym_sta2_$nsym=&c2sym_sta2_$nsym) - evaluate (&toppar.c2sym_end2_$nsym=&c2sym_end2_$nsym) - evaluate (&toppar.c2sym_seg2_$nsym=&c2sym_seg2_$nsym) - evaluate ($nsym = $nsym + 1) -end loop sym - -evaluate ($Data.numc3sym=&numc3sym) -evaluate ($nsym=1) -while ($nsym <= &numc3sym) loop sym - evaluate (&toppar.c3sym_sta1_$nsym=&c3sym_sta1_$nsym) - evaluate (&toppar.c3sym_end1_$nsym=&c3sym_end1_$nsym) - evaluate (&toppar.c3sym_seg1_$nsym=&c3sym_seg1_$nsym) - evaluate (&toppar.c3sym_sta2_$nsym=&c3sym_sta2_$nsym) - evaluate (&toppar.c3sym_end2_$nsym=&c3sym_end2_$nsym) - evaluate (&toppar.c3sym_seg2_$nsym=&c3sym_seg2_$nsym) - evaluate (&toppar.c3sym_sta3_$nsym=&c3sym_sta3_$nsym) - evaluate (&toppar.c3sym_end3_$nsym=&c3sym_end3_$nsym) - evaluate (&toppar.c3sym_seg3_$nsym=&c3sym_seg3_$nsym) - evaluate ($nsym = $nsym + 1) -end loop sym - -evaluate ($Data.nums3sym=&nums3sym) -evaluate ($nsym=1) -while ($nsym <= &nums3sym) loop sym - evaluate (&toppar.s3sym_sta1_$nsym=&s3sym_sta1_$nsym) - evaluate (&toppar.s3sym_end1_$nsym=&s3sym_end1_$nsym) - evaluate (&toppar.s3sym_seg1_$nsym=&s3sym_seg1_$nsym) - evaluate (&toppar.s3sym_sta2_$nsym=&s3sym_sta2_$nsym) - evaluate (&toppar.s3sym_end2_$nsym=&s3sym_end2_$nsym) - evaluate (&toppar.s3sym_seg2_$nsym=&s3sym_seg2_$nsym) - evaluate (&toppar.s3sym_sta3_$nsym=&s3sym_sta3_$nsym) - evaluate (&toppar.s3sym_end3_$nsym=&s3sym_end3_$nsym) - evaluate (&toppar.s3sym_seg3_$nsym=&s3sym_seg3_$nsym) - evaluate ($nsym = $nsym + 1) -end loop sym - -evaluate ($Data.numc4sym=&numc4sym) -evaluate ($nsym=1) -while ($nsym <= &numc4sym) loop sym - evaluate (&toppar.c4sym_sta1_$nsym=&c4sym_sta1_$nsym) - evaluate (&toppar.c4sym_end1_$nsym=&c4sym_end1_$nsym) - evaluate (&toppar.c4sym_seg1_$nsym=&c4sym_seg1_$nsym) - evaluate (&toppar.c4sym_sta2_$nsym=&c4sym_sta2_$nsym) - evaluate (&toppar.c4sym_end2_$nsym=&c4sym_end2_$nsym) - evaluate (&toppar.c4sym_seg2_$nsym=&c4sym_seg2_$nsym) - evaluate (&toppar.c4sym_sta3_$nsym=&c4sym_sta3_$nsym) - evaluate (&toppar.c4sym_end3_$nsym=&c4sym_end3_$nsym) - evaluate (&toppar.c4sym_seg3_$nsym=&c4sym_seg3_$nsym) - evaluate (&toppar.c4sym_sta4_$nsym=&c4sym_sta4_$nsym) - evaluate (&toppar.c4sym_end4_$nsym=&c4sym_end4_$nsym) - evaluate (&toppar.c4sym_seg4_$nsym=&c4sym_seg4_$nsym) - evaluate ($nsym = $nsym + 1) -end loop sym - -evaluate ($Data.numc5sym=&numc5sym) -evaluate ($nsym=1) -while ($nsym <= &numc5sym) loop sym - evaluate (&toppar.c5sym_sta1_$nsym=&c5sym_sta1_$nsym) - evaluate (&toppar.c5sym_end1_$nsym=&c5sym_end1_$nsym) - evaluate (&toppar.c5sym_seg1_$nsym=&c5sym_seg1_$nsym) - evaluate (&toppar.c5sym_sta2_$nsym=&c5sym_sta2_$nsym) - evaluate (&toppar.c5sym_end2_$nsym=&c5sym_end2_$nsym) - evaluate (&toppar.c5sym_seg2_$nsym=&c5sym_seg2_$nsym) - evaluate (&toppar.c5sym_sta3_$nsym=&c5sym_sta3_$nsym) - evaluate (&toppar.c5sym_end3_$nsym=&c5sym_end3_$nsym) - evaluate (&toppar.c5sym_seg3_$nsym=&c5sym_seg3_$nsym) - evaluate (&toppar.c5sym_sta4_$nsym=&c5sym_sta4_$nsym) - evaluate (&toppar.c5sym_end4_$nsym=&c5sym_end4_$nsym) - evaluate (&toppar.c5sym_seg4_$nsym=&c5sym_seg4_$nsym) - evaluate (&toppar.c5sym_sta5_$nsym=&c5sym_sta5_$nsym) - evaluate (&toppar.c5sym_end5_$nsym=&c5sym_end5_$nsym) - evaluate (&toppar.c5sym_seg5_$nsym=&c5sym_seg5_$nsym) - evaluate ($nsym = $nsym + 1) -end loop sym - - -evaluate ($Data.numc6sym=&numc6sym) -evaluate ($nsym=1) -while ($nsym <= &numc6sym) loop sym - evaluate (&toppar.c6sym_sta1_$nsym=&c6sym_sta1_$nsym) - evaluate (&toppar.c6sym_end1_$nsym=&c6sym_end1_$nsym) - evaluate (&toppar.c6sym_seg1_$nsym=&c6sym_seg1_$nsym) - evaluate (&toppar.c6sym_sta2_$nsym=&c6sym_sta2_$nsym) - evaluate (&toppar.c6sym_end2_$nsym=&c6sym_end2_$nsym) - evaluate (&toppar.c6sym_seg2_$nsym=&c6sym_seg2_$nsym) - evaluate (&toppar.c6sym_sta3_$nsym=&c6sym_sta3_$nsym) - evaluate (&toppar.c6sym_end3_$nsym=&c6sym_end3_$nsym) - evaluate (&toppar.c6sym_seg3_$nsym=&c6sym_seg3_$nsym) - evaluate (&toppar.c6sym_sta4_$nsym=&c6sym_sta4_$nsym) - evaluate (&toppar.c6sym_end4_$nsym=&c6sym_end4_$nsym) - evaluate (&toppar.c6sym_seg4_$nsym=&c6sym_seg4_$nsym) - evaluate (&toppar.c6sym_sta5_$nsym=&c6sym_sta5_$nsym) - evaluate (&toppar.c6sym_end5_$nsym=&c6sym_end5_$nsym) - evaluate (&toppar.c6sym_seg5_$nsym=&c6sym_seg5_$nsym) - evaluate (&toppar.c6sym_sta6_$nsym=&c6sym_sta6_$nsym) - evaluate (&toppar.c6sym_end6_$nsym=&c6sym_end6_$nsym) - evaluate (&toppar.c6sym_seg6_$nsym=&c6sym_seg6_$nsym) - evaluate ($nsym = $nsym + 1) -end loop sym - -if ( $Data.numc2sym eq 6) then - evaluate (&saprotocol.rotate180_it0 = false) - evaluate (&saprotocol.rotate180_it1 = false) -end if -if ( $Data.numc3sym ne 0) then - evaluate (&saprotocol.rotate180_it0 = false) - evaluate (&saprotocol.rotate180_it1 = false) -end if -if ( $Data.numc4sym ne 0) then - evaluate (&saprotocol.rotate180_it0 = false) - evaluate (&saprotocol.rotate180_it1 = false) -end if -if ( $Data.numc5sym ne 0) then - evaluate (&saprotocol.rotate180_it0 = false) - evaluate (&saprotocol.rotate180_it1 = false) -end if -if ( $Data.numc6sym ne 0) then - evaluate (&saprotocol.rotate180_it0 = false) - evaluate (&saprotocol.rotate180_it1 = false) -end if - - -!Dihedrals, DNA and distance restraints -evaluate ($Data.dnarest = &dnarest_on) -evaluate ($Data.flags.cdih = &dihedrals_on) -evaluate ($Data.cdih.on = &dihedrals_on) -evaluate ($Data.ssdihed = &ssdihed) -evaluate ($Data.error_dih = &error_dih) -evaluate ($Data.dihedrals.on=&dihedrals_on) -evaluate ($Data.dihedrals_hot=&dihedrals_hot) -evaluate ($Data.dihedrals_cool1=&dihedrals_cool1) -evaluate ($Data.dihedrals_cool2=&dihedrals_cool2) -evaluate ($Data.dihedrals_cool3=&dihedrals_cool3) -evaluate ($Data.hbonds_on=&hbonds_on) - -! RDC restraints -evaluate ($Data.flags.vean = false) -evaluate ($Data.flags.xrdc = false) -evaluate ($Data.flags.sani = false) -evaluate ($Data.numrdc=&numrdc) -evaluate ($ncc=1) -while ($ncc <= $Data.numrdc) loop rdc - if (&rdc_choice_$ncc = "VANGLE") then - evaluate ($Data.flags.vean = true) - end if - if (&rdc_choice_$ncc = "SANI") then - evaluate ($Data.flags.sani = true) - end if - if (&rdc_choice_$ncc = "XRDC") then - evaluate ($Data.flags.xrdc = true) - end if - evaluate ($Data.rdc_choice_$ncc=&rdc_choice_$ncc) - evaluate ($Data.rdc_firstIt_$ncc=&rdc_firstIt_$ncc) - evaluate ($Data.rdc_lastIt_$ncc=&rdc_lastIt_$ncc) - evaluate ($Data.rdc_hot_$ncc=&rdc_hot_$ncc) - evaluate ($Data.rdc_cool1_$ncc=&rdc_cool1_$ncc) - evaluate ($Data.rdc_cool2_$ncc=&rdc_cool2_$ncc) - evaluate ($Data.rdc_cool3_$ncc=&rdc_cool3_$ncc) - evaluate ($Data.rdc_r_$ncc=&rdc_r_$ncc) - evaluate ($Data.rdc_d_$ncc=&rdc_d_$ncc) - evaluate ($Data.ini_bor_hot_$ncc=&ini_bor_hot_$ncc) - evaluate ($Data.ini_bor_cool1_$ncc=&ini_bor_cool1_$ncc) - evaluate ($Data.ini_bor_cool2_$ncc=&ini_bor_cool2_$ncc) - evaluate ($Data.ini_bor_cool3_$ncc=&ini_bor_cool3_$ncc) - evaluate ($Data.ini_cen_hot_$ncc=&ini_cen_hot_$ncc) - evaluate ($Data.ini_cen_cool1_$ncc=&ini_cen_cool1_$ncc) - evaluate ($Data.ini_cen_cool2_$ncc=&ini_cen_cool2_$ncc) - evaluate ($Data.ini_cen_cool3_$ncc=&ini_cen_cool3_$ncc) - evaluate ($Data.fin_bor_hot_$ncc=&fin_bor_hot_$ncc) - evaluate ($Data.fin_bor_cool1_$ncc=&fin_bor_cool1_$ncc) - evaluate ($Data.fin_bor_cool2_$ncc=&fin_bor_cool2_$ncc) - evaluate ($Data.fin_bor_cool3_$ncc=&fin_bor_cool3_$ncc) - evaluate ($Data.fin_cen_hot_$ncc=&fin_cen_hot_$ncc) - evaluate ($Data.fin_cen_cool1_$ncc=&fin_cen_cool1_$ncc) - evaluate ($Data.fin_cen_cool2_$ncc=&fin_cen_cool2_$ncc) - evaluate ($Data.fin_cen_cool3_$ncc=&fin_cen_cool3_$ncc) - evaluate ($ncc=$ncc+1) -end loop rdc - -! PCS restraints -evaluate ($Data.flags.xpcs = false) -evaluate ($Data.numpcs=&numpcs) -evaluate ($ncc=1) -while ($ncc <= &numpcs) loop pcs - if (&pcs_choice_$ncc = "XPCS") then - evaluate ($Data.flags.xpcs = true) - end if - evaluate ($Data.pcs_choice_$ncc=&pcs_choice_$ncc) - evaluate ($Data.pcs_firstIt_$ncc=&pcs_firstIt_$ncc) - evaluate ($Data.pcs_lastIt_$ncc=&pcs_lastIt_$ncc) - evaluate ($Data.pcs_hot_$ncc=&pcs_hot_$ncc) - evaluate ($Data.pcs_cool1_$ncc=&pcs_cool1_$ncc) - evaluate ($Data.pcs_cool2_$ncc=&pcs_cool2_$ncc) - evaluate ($Data.pcs_cool3_$ncc=&pcs_cool3_$ncc) - evaluate ($Data.pcs_r_$ncc=&pcs_r_$ncc) - evaluate ($Data.pcs_d_$ncc=&pcs_d_$ncc) - evaluate ($ncc=$ncc+1) -end loop pcs - -! DANI restraints -evaluate ($Data.flags.dani = false) -evaluate ($Data.numdani=&numdani) -evaluate ($ncc=1) -while ($ncc <= &numdani) loop dani - if (&dan_choice_$ncc = "DANI") then - evaluate ($Data.flags.dani = true) - end if - evaluate ($Data.dan_choice_$ncc=&dan_choice_$ncc) - evaluate ($Data.dan_firstIt_$ncc=&dan_firstIt_$ncc) - evaluate ($Data.dan_lastIt_$ncc=&dan_lastIt_$ncc) - evaluate ($Data.dan_hot_$ncc=&dan_hot_$ncc) - evaluate ($Data.dan_cool1_$ncc=&dan_cool1_$ncc) - evaluate ($Data.dan_cool2_$ncc=&dan_cool2_$ncc) - evaluate ($Data.dan_cool3_$ncc=&dan_cool3_$ncc) - evaluate ($Data.dan_tc_$ncc=&dan_tc_$ncc) - evaluate ($Data.dan_anis_$ncc=&dan_anis_$ncc) - evaluate ($Data.dan_r_$ncc=&dan_r_$ncc) - evaluate ($Data.dan_wh_$ncc=&dan_wh_$ncc) - evaluate ($Data.dan_wn_$ncc=&dan_wn_$ncc) - evaluate ($ncc=$ncc+1) -end loop dani - -! planarity restraints -evaluate ($Data.flags.plan = false) - -! distance restraints -evaluate ($Data.flags.noe = true) -evaluate ($Data.scaling=&air_scaling) -evaluate ($Data.totnoe_unamb=&tot_unamb) -evaluate ($Data.unamb_firstit=&unamb_firstit) -evaluate ($Data.unamb_lastit=&unamb_lastit) -evaluate ($Data.unamb_hot=&unamb_hot) -evaluate ($Data.unamb_cool1=&unamb_cool1) -evaluate ($Data.unamb_cool2=&unamb_cool2) -evaluate ($Data.unamb_cool3=&unamb_cool3) -evaluate ($Data.noecv=&noecv) -evaluate ($Data.ncvpart=&ncvpart) - -evaluate ($Data.totnoe_amb=&tot_amb) -evaluate ($Data.amb_firstit=&amb_firstit) -evaluate ($Data.amb_lastit=&amb_lastit) -evaluate ($Data.amb_hot=&amb_hot) -evaluate ($Data.amb_cool1=&amb_cool1) -evaluate ($Data.amb_cool2=&amb_cool2) -evaluate ($Data.amb_cool3=&amb_cool3) - -evaluate ($Data.hbond_firstit=&hbond_firstit) -evaluate ($Data.hbond_lastit=&hbond_lastit) -evaluate ($Data.hbond_hot=&hbond_hot) -evaluate ($Data.hbond_cool1=&hbond_cool1) -evaluate ($Data.hbond_cool2=&hbond_cool2) -evaluate ($Data.hbond_cool3=&hbond_cool3) - -evaluate ($Data.mrswi_hot=&mrswi_hot) -evaluate ($Data.mrswi_cool1=&mrswi_cool1) -evaluate ($Data.mrswi_cool2=&mrswi_cool2) -evaluate ($Data.mrswi_cool3=&mrswi_cool3) - -evaluate ($Data.rswi_hot=&rswi_hot) -evaluate ($Data.rswi_cool1=&rswi_cool1) -evaluate ($Data.rswi_cool2=&rswi_cool2) -evaluate ($Data.rswi_cool3=&rswi_cool3) - -evaluate ($Data.masy_hot=&masy_hot) -evaluate ($Data.masy_cool1=&masy_cool1) -evaluate ($Data.masy_cool2=&masy_cool2) -evaluate ($Data.masy_cool3=&masy_cool3) - -evaluate ($Data.asy_hot=&asy_hot) -evaluate ($Data.asy_cool1=&asy_cool1) -evaluate ($Data.asy_cool2=&asy_cool2) -evaluate ($Data.asy_cool3=&asy_cool3) - -evaluate ($Data.ranair=&ranair) -if ($Data.ranair eq true) then - evaluate ($Data.noecv = false) -end if -evaluate ($Data.cmrest=&cmrest) -evaluate ($Data.cmtight=&cmtight) -evaluate ($Data.kcont=&kcont) -evaluate ($Data.surfrest=&surfrest) -evaluate ($Data.ksurf=&ksurf) - - -! radius of gydration restraints -evaluate ($Data.flags.rg=&rgrest) -evaluate ($Data.rgtarg=&rgtarg) -evaluate ($Data.krg_hot=&krg_hot) -evaluate ($Data.krg_cool1=&krg_cool1) -evaluate ($Data.krg_cool2=&krg_cool2) -evaluate ($Data.krg_cool3=&krg_cool3) -evaluate ($Data.rgsele=&rgsele) - -evaluate ($Data.kzres=&kzres) -evaluate ($Data.zresmax=&zresmax) -evaluate ($Data.zresmin=&zresmin) - -! keep or delete non-polar hydrogens -evaluate (&toppar.delenph=&delenph) - - -!Electrostatics: -evaluate ($Data.flags.dihed = &dihedflag) -evaluate ($Data.flags.elec0 = &elecflag_0) -evaluate ($Data.flags.elec1 = &elecflag_1) -evaluate ($Data.epsilon0 = &epsilon_0) -evaluate ($Data.epsilon1 = &epsilon_1) -evaluate ($Data.dielec0 = &dielec_0) -evaluate ($Data.dielec1 = &dielec_1) - - -!Interaction matrix: -evaluate ($nmol1=1) -while ($nmol1 <= $Data.ncomponents) loop mol1 - evaluate ($nmol2=$nmol1 + 1) - evaluate (&toppar.int_$nmol1_$nmol1 = &int_$nmol1_$nmol1) - while ($nmol2 <= $Data.ncomponents) loop mol2 - evaluate (&toppar.int_$nmol1_$nmol2 = &int_$nmol1_$nmol2) - evaluate (&toppar.int_$nmol2_$nmol1 = &int_$nmol1_$nmol2) - evaluate ($nmol2=$nmol2 + 1) - end loop mol2 - evaluate ($nmol1 = $nmol1 + 1) -end loop mol1 - -!intermolecular contacts analysis -evaluate ($Data.hb_dist=&dist_hb) -evaluate ($Data.nb_dist=&dist_nb) - - -!water refinement -evaluate (&refine.firstwater=&firstwater) -evaluate (&refine.solvshell=&solvshell) -evaluate (&refine.keepwater=&keepwater) -evaluate (&refine.waterrefine=min(&structures_1,&waterrefine)) -evaluate (&refine.solvent=&solvent) -evaluate (&refine.heatsteps=&waterheatsteps) -evaluate (&refine.steps=&watersteps) -evaluate (&refine.coolsteps=&watercoolsteps) - - -!for the non-bonded parameters (the section was taken out of -!parallhdg5.0.pro and parallhdg5.1.pro, so be careful!): -if (&toppar.par_nonbonded eq "PROLSQ") then - evaluate (&toppar.repel_radius = 1.0) - evaluate (&toppar.repel_rcons = 20) - evaluate (&toppar.repel_rexpo = 4) - evaluate (&toppar.repel_irexp = 1) -elseif (&toppar.par_nonbonded eq "PARMALLH6") then - evaluate (&toppar.repel_radius = 0.8) - evaluate (&toppar.repel_rcons = 5.0) - evaluate (&toppar.repel_rexpo = 2) - evaluate (&toppar.repel_irexp = 2) -elseif (&toppar.par_nonbonded eq "OPLSX") then - evaluate (&toppar.repel_radius = 0.0) -else {...now the standard PARALLHDG parameters} - evaluate (&toppar.repel_radius = 0.78) - evaluate (&toppar.repel_rcons = 5.0) - evaluate (&toppar.repel_rexpo = 2) - evaluate (&toppar.repel_irexp = 2) -end if - -! Water in rigid body docking -evaluate ($Data.waterdock=&waterdock) -evaluate ($Data.db_method=&db_method) -evaluate ($Data.water_tokeep=&water_tokeep) -evaluate ($Data.dnap_water_tokeep=&dnap_water_tokeep) -evaluate ($Data.water_randfrac=&water_randfrac) -evaluate ($Data.solvate_method=&solvate_method) -evaluate ($Data.water_surfcutoff=&water_surfcutoff) -evaluate ($Data.water_analysis=&water_analysis) -evaluate ($Data.transwater=&transwater) -evaluate ($Data.water_restraint_initial=&water_restraint_initial) -evaluate ($Data.water_restraint_cutoff=&water_restraint_cutoff) -evaluate ($Data.water_restraint_scale=&water_restraint_scale) -evaluate ($Data.waterensemble=&waterensemble) - -if ($Data.waterdock eq true) then - evaluate (&saprotocol.rotate180_it0 = false) - evaluate (&saprotocol.rotate180_it1 = false) - evaluate (&SaProtocol.initiosteps = 0) - evaluate (&SaProtocol.cool1_steps = 0) - evaluate (&refine.keepwater = true) - display SOLVATED DOCKING TURNED ON: initiosteps and cool1_steps set to 0, rotate180 set to false -end if - -! Centroid parameters -eval($Data.flags.centroids = ¢roid_rest) -eval($Data.centroids.kscale = ¢roid_kscale) -eval($nchain = 0) -while ($nchain < &ncomponents) loop nloop1 - eval($nchain = $nchain + 1) - eval($Data.centroids.xcom_$nchain = &xcom_$nchain) - eval($Data.centroids.ycom_$nchain = &ycom_$nchain) - eval($Data.centroids.zcom_$nchain = &zcom_$nchain) - eval($Data.centroids.ambi_$nchain = &ambi_$nchain) -end loop nloop1 - -if (&saprotocol.expand eq true) then - eval($Data.flags.centroids = true) -end if - -! Cryo-EM parameters -eval($Data.flags.em = &em_rest) -eval($Data.em.kscale = &em_kscale) -eval($Data.em.it0 = &em_it0) -eval($Data.em.it1 = &em_it1) -eval($Data.em.itw = &em_itw) -eval($Data.em.resolution = &em_resolution) -eval($Data.em.nx = &nx) -eval($Data.em.ny = &ny) -eval($Data.em.nz = &nz) -eval($Data.em.xlength = &xlength) -eval($Data.em.ylength = &ylength) -eval($Data.em.zlength = &zlength) diff --git a/src/haddock/modules/refinement/emref/cns/scale_cg-to-aa.cns b/src/haddock/modules/refinement/emref/cns/scale_cg-to-aa.cns deleted file mode 100644 index 55c2f38fe..000000000 --- a/src/haddock/modules/refinement/emref/cns/scale_cg-to-aa.cns +++ /dev/null @@ -1,47 +0,0 @@ -! scale_cg-to-aa.cns -! Scaling of intermolecular interactions for CG-to-AA morphing -! -! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * -! * All rights reserved. * -! * This code is part of the HADDOCK software and governed by its * -! * license. Please see the LICENSE file that should have been included * -! * as part of this package. * -! *********************************************************************** -! -igroup interaction (not all) (not all) end - -igroup - - eval($nchain1 = 0) - - while ($nchain1 < $data.ncomponents) loop nloop1 - eval($nchain1 = $nchain1 + 1) - - eval($scalfac = $kinter * $Toppar.int_$nchain1_$nchain1) - - interaction (segid $Toppar.prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) - (segid $Toppar.prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) weight * 1.0 vdw $scalfac elec $scalfac end - interaction (segid $Toppar.prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) - ((resn WAT or resn HOH or resn TIP* or resn DMS)) weight * 1.0 vdw $kinter elec $kinter end - - eval($nchain2 = $nchain1 ) - while ($nchain2 < $data.ncomponents) loop nloop2 - eval($nchain2 = $nchain2 + 1) - eval($scalfac = $kinter * $Toppar.int_$nchain1_$nchain2) - interaction (segid $Toppar.prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) - (segid $Toppar.prot_segid_$nchain2 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) weight * 1.0 vdw $scalfac elec $scalfac end - end loop nloop2 - - end loop nloop1 - - interaction (resn ANI) (resn ANI) weight * 1.0 vdw 0.0 elec 0.0 end - interaction (resn DAN) (resn DAN) weight * 1.0 vdw 0.0 elec 0.0 end - interaction (resn XAN) (resn XAN) weight * 1.0 vdw 0.0 elec 0.0 end - interaction (resn DUM) (resn DUM) weight * 1.0 vdw 0.0 elec 0.0 end - interaction (resn SHA) (resn SHA) weight * 1.0 vdw 0.0 elec 0.0 end - interaction (resn SHA) (not resn SHA) weight * 0.0 end - - interaction ((resn WAT or resn HOH or resn TIP* or resn DMS)) ((resn WAT or resn HOH or resn TIP* or resn DMS)) weight * 1.0 end - -end diff --git a/src/haddock/modules/refinement/emref/cns/scale_inter.cns b/src/haddock/modules/refinement/emref/cns/scale_inter.cns index f8f86f494..ffb79e7e7 100644 --- a/src/haddock/modules/refinement/emref/cns/scale_inter.cns +++ b/src/haddock/modules/refinement/emref/cns/scale_inter.cns @@ -2,7 +2,7 @@ ! Scaling of intermolecular interactions ! ! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * ! * All rights reserved. * ! * This code is part of the HADDOCK software and governed by its * ! * license. Please see the LICENSE file that should have been included * @@ -13,33 +13,33 @@ igroup interaction (not all) (not all) end igroup - eval($nchain1 = 0) + eval($nchain1 = 0) - while ($nchain1 < $data.ncomponents) loop nloop1 - eval($nchain1 = $nchain1 + 1) + while ($nchain1 < $data.ncomponents) loop nloop1 + eval($nchain1 = $nchain1 + 1) - interaction (segid $Toppar.prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) - (segid $Toppar.prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) weight * $Toppar.int_$nchain1_$nchain1 end - interaction (segid $Toppar.prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) - ((resn WAT or resn HOH or resn TIP* or resn DMS)) weight * 1.0 vdw $kinter elec $kinter end - - eval($nchain2 = $nchain1 ) - while ($nchain2 < $data.ncomponents) loop nloop2 - eval($nchain2 = $nchain2 + 1) - eval($scalfac = $kinter * $Toppar.int_$nchain1_$nchain2) - interaction (segid $Toppar.prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) - (segid $Toppar.prot_segid_$nchain2 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) weight * 1.0 vdw $scalfac elec $scalfac end - end loop nloop2 - - end loop nloop1 - - interaction (resn ANI) (resn ANI) weight * 1.0 vdw 0.0 elec 0.0 end - interaction (resn DAN) (resn DAN) weight * 1.0 vdw 0.0 elec 0.0 end - interaction (resn XAN) (resn XAN) weight * 1.0 vdw 0.0 elec 0.0 end - interaction (resn DUM) (resn DUM) weight * 1.0 vdw 0.0 elec 0.0 end - interaction (resn SHA) (resn SHA) weight * 1.0 vdw 0.0 elec 0.0 end - interaction (resn SHA) (not resn SHA) weight * 0.0 end - - interaction ((resn WAT or resn HOH or resn TIP* or resn DMS)) ((resn WAT or resn HOH or resn TIP* or resn DMS)) weight * 1.0 end + interaction (segid $prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) + (segid $prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) weight * $Toppar.int_$nchain1_$nchain1 end + interaction (segid $prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) + ((resn WAT or resn HOH or resn TIP* or resn DMS)) weight * 1.0 vdw $kinter elec $kinter end + + eval($nchain2 = $nchain1 ) + while ($nchain2 < $data.ncomponents) loop nloop2 + eval($nchain2 = $nchain2 + 1) + eval($scalfac = $kinter * $Toppar.int_$nchain1_$nchain2) + interaction (segid $prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) + (segid $prot_segid_$nchain2 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) weight * 1.0 vdw $scalfac elec $scalfac end + end loop nloop2 + + end loop nloop1 + + interaction (resn ANI) (resn ANI) weight * 1.0 vdw 0.0 elec 0.0 end + interaction (resn DAN) (resn DAN) weight * 1.0 vdw 0.0 elec 0.0 end + interaction (resn XAN) (resn XAN) weight * 1.0 vdw 0.0 elec 0.0 end + interaction (resn DUM) (resn DUM) weight * 1.0 vdw 0.0 elec 0.0 end + interaction (resn SHA) (resn SHA) weight * 1.0 vdw 0.0 elec 0.0 end + interaction (resn SHA) (not resn SHA) weight * 0.0 end + + interaction ((resn WAT or resn HOH or resn TIP* or resn DMS)) ((resn WAT or resn HOH or resn TIP* or resn DMS)) weight * 1.0 end end diff --git a/src/haddock/modules/refinement/emref/cns/scale_inter_final.cns b/src/haddock/modules/refinement/emref/cns/scale_inter_final.cns index 557a0b30f..703302f25 100644 --- a/src/haddock/modules/refinement/emref/cns/scale_inter_final.cns +++ b/src/haddock/modules/refinement/emref/cns/scale_inter_final.cns @@ -2,7 +2,7 @@ ! Scaling of intermolecular interactions ! ! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * ! * All rights reserved. * ! * This code is part of the HADDOCK software and governed by its * ! * license. Please see the LICENSE file that should have been included * @@ -13,25 +13,27 @@ igroup interaction (not all) (not all) end igroup - eval($nchain1 = 0) + eval($nchain1 = 0) - while ($nchain1 < $data.ncomponents) loop nloop1 - eval($nchain1 = $nchain1 + 1) - eval($nchain2 = $nchain1 ) - while ($nchain2 < $data.ncomponents) loop nloop2 - eval($nchain2 = $nchain2 + 1) - eval($scalfac = $kinter * $Toppar.int_$nchain1_$nchain2) - interaction (segid $Toppar.prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) - (segid $Toppar.prot_segid_$nchain2 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) weight * 1.0 vdw $scalfac elec $scalfac end - end loop nloop2 + while ($nchain1 < $data.ncomponents) loop nloop1 + eval($nchain1 = $nchain1 + 1) + eval($nchain2 = $nchain1 ) + while ($nchain2 < $data.ncomponents) loop nloop2 + eval($nchain2 = $nchain2 + 1) + eval($scalfac = $kinter * $Toppar.int_$nchain1_$nchain2) + interaction (segid $prot_segid_$nchain1 and not + (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA or resn DPP or resn PCW or resn PEE)) + (segid $prot_segid_$nchain2 and not + (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA or resn DPP or resn PCW or resn PEE)) weight * 1.0 vdw $scalfac elec $scalfac end + end loop nloop2 - end loop nloop1 + end loop nloop1 - interaction (resn ANI) (resn ANI) weight * 1.0 vdw 0.0 elec 0.0 end - interaction (resn DAN) (resn DAN) weight * 1.0 vdw 0.0 elec 0.0 end - interaction (resn XAN) (resn XAN) weight * 1.0 vdw 0.0 elec 0.0 end - interaction (resn DUM) (resn DUM) weight * 1.0 vdw 0.0 elec 0.0 end - interaction (resn SHA) (resn SHA) weight * 1.0 vdw 0.0 elec 0.0 end - interaction (resn SHA) (not resn SHA) weight * 0.0 end + interaction (resn ANI) (resn ANI) weight * 1.0 vdw 0.0 elec 0.0 end + interaction (resn DAN) (resn DAN) weight * 1.0 vdw 0.0 elec 0.0 end + interaction (resn XAN) (resn XAN) weight * 1.0 vdw 0.0 elec 0.0 end + interaction (resn DUM) (resn DUM) weight * 1.0 vdw 0.0 elec 0.0 end + interaction (resn SHA) (resn SHA) weight * 1.0 vdw 0.0 elec 0.0 end + interaction (resn SHA) (not resn SHA) weight * 0.0 end end diff --git a/src/haddock/modules/refinement/emref/cns/scale_intra_only.cns b/src/haddock/modules/refinement/emref/cns/scale_intra_only.cns old mode 100755 new mode 100644 index 0fdb76bc1..15b0adfbb --- a/src/haddock/modules/refinement/emref/cns/scale_intra_only.cns +++ b/src/haddock/modules/refinement/emref/cns/scale_intra_only.cns @@ -1,12 +1,36 @@ +! scale_intra_only.cns +! Scaling of intramolecular energies (no intermolecular energies) +! +! *********************************************************************** +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * +! * All rights reserved. * +! * This code is part of the HADDOCK software and governed by its * +! * license. Please see the LICENSE file that should have been included * +! * as part of this package. * +! *********************************************************************** +! +igroup interaction (not all) (not all) end + igroup - eval($nchain1 = 0) + eval($nchain1 = 0) - while ($nchain1 < $data.ncomponents) loop nloop1 - eval($nchain1 = $nchain1 + 1) + while ($nchain1 < $data.ncomponents) loop nloop1 + eval($nchain1 = $nchain1 + 1) - interaction (segid $Toppar.prot_segid_$nchain1) (segid $Toppar.prot_segid_$nchain1) weight * 1.0 end + interaction (segid $prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) + (segid $prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) weight * 1.0 end + + end loop nloop1 - end loop nloop1 + interaction (resn ANI) (resn ANI) weight * 1.0 vdw 0.0 elec 0.0 end + interaction (resn DAN) (resn DAN) weight * 1.0 vdw 0.0 elec 0.0 end + interaction (resn XAN) (resn XAN) weight * 1.0 vdw 0.0 elec 0.0 end + interaction (resn DUM) (resn DUM) weight * 1.0 vdw 0.0 elec 0.0 end + interaction (resn SHA) (resn SHA) weight * 1.0 vdw 0.0 elec 0.0 end + interaction (resn SHA) (not resn SHA) weight * 0.0 end end + + + diff --git a/src/haddock/modules/refinement/emref/cns/set_noe_scale.cns b/src/haddock/modules/refinement/emref/cns/set_noe_scale.cns deleted file mode 100644 index e4d65cc0e..000000000 --- a/src/haddock/modules/refinement/emref/cns/set_noe_scale.cns +++ /dev/null @@ -1,82 +0,0 @@ -! set_noe_scale.cns -! Set the distance restraint force constant -! -! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * -! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. * -! * All rights reserved. * -! * This code is part of the HADDOCK software and governed by its * -! * license. Please see the LICENSE file that should have been included * -! * as part of this package. * -! *********************************************************************** -! -evaluate ($enoe = 0.0 ) -evaluate ($vdw = 0.0 ) -evaluate ($elec = 0.0 ) -evaluate ($einter = 0.0 ) -evaluate ($noescale = 1.0 ) - -if ($Data.flags.sym ne true) then - print threshold=0.5 noe - evaluate ($numnoe=$violations) - - if ($Data.totnoe_amb > 0) then - evaluate ($ambcorr = min(1.0,max(0.0,($numnoe / $Data.totnoe_amb)))) - if ($ambcorr = 0) then - evaluate ($ambcorr = 1) - end if - else - evaluate ($ambcorr = 1) - end if - - if ($Data.totnoe_unamb > 0) then - evaluate ($unambcorr = min(1.0,max(0.0,($numnoe / $Data.totnoe_unamb)))) - if ($unambcorr = 0) then - evaluate ($unambcorr = 1) - end if - else - evaluate ($unambcorr = 1) - end if -else - evaluate ($unambcorr = 1) - evaluate ($ambcorr = 1) -end if - -eval ($nchain1 = 0) -igroup - while ($nchain1 < $data.ncomponents) loop nloop1 - eval($nchain1 = $nchain1 + 1) - eval($nchain2 = $nchain1) - while ($nchain2 < $data.ncomponents) loop nloop2 - eval($nchain2 = $nchain2 + 1) - interaction (segid $Toppar.prot_segid_$nchain1) - (segid $Toppar.prot_segid_$nchain2) weights * 1 end - end loop nloop2 - end loop nloop1 - interaction (resn DUM) (not resn DUM) weight * 0.0 end - interaction (resn SHA) (not resn SHA) weight * 0.0 end -end - -energy end -igroup - interaction (not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) - (not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) weight * 1 end -end - -evaluate ($einter = abs($vdw + $elec)) -evaluate ($enoe = $noe) - -if ($enoe ne 0) then - evaluate ($noescale = min(5000, (2 * $einter / $enoe))) - if ($noescale ne 0) then - evaluate ($Data.unamb_hot = $Data.unamb_hot * $noescale * $unambcorr) - evaluate ($Data.amb_hot = $Data.amb_hot * $noescale * $ambcorr) - evaluate ($Data.unamb_cool1 = $Data.unamb_cool1 * $noescale * $unambcorr) - evaluate ($Data.amb_cool1 = $Data.amb_cool1 * $noescale * $ambcorr) - evaluate ($Data.unamb_cool2 = $Data.unamb_cool2 * $noescale * $unambcorr) - evaluate ($Data.amb_cool2 = $Data.amb_cool2 * $noescale * $ambcorr) - evaluate ($Data.unamb_cool3 = $Data.unamb_cool3 * $noescale * $unambcorr) - evaluate ($Data.amb_cool3 = $Data.amb_cool3 * $noescale * $ambcorr) - end if -end if - diff --git a/src/haddock/modules/refinement/emref/cns/setflags.cns b/src/haddock/modules/refinement/emref/cns/setflags.cns index b0559f9d4..917c4d6ca 100644 --- a/src/haddock/modules/refinement/emref/cns/setflags.cns +++ b/src/haddock/modules/refinement/emref/cns/setflags.cns @@ -2,8 +2,7 @@ ! Defines energy flags ! ! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * -! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. * +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * ! * All rights reserved. * ! * This code is part of the HADDOCK software and governed by its * ! * license. Please see the LICENSE file that should have been included * @@ -12,82 +11,16 @@ ! if ($Data.cdih.on eq true) then - evaluate ($Data.flags.cdih = true) + evaluate ($Data.flags.cdih = true) end if - -evaluate ($nrdc=1) -while ($nrdc <= $Data.numrdc) loop rdc - if ($Data.rdc_choice_$nrdc eq "SANI") then - evaluate ($Data.flags.sani = true) - end if - if ($Data.rdc_choice_$nrdc eq "VANGLE") then - evaluate ($Data.flags.vean = true) - end if - if ($Data.rdc_choice_$nrdc eq "XRDC") then - evaluate ($Data.flags.xrdc = true) - end if - evaluate ($nrdc=$nrdc+1) -end loop rdc - -evaluate ($ndani=1) -while ($ndani <= $Data.numdani) loop dani - if ($Data.dan_choice_$ndani eq "DANI") then - evaluate ($Data.flags.DANI = true) - end if - evaluate ($ndani=$ndani+1) -end loop dani - -evaluate ($npcs=1) -while ($npcs <= $Data.numpcs) loop pcs - if ($Data.pcs_choice_$npcs eq "XPCS") then - evaluate ($Data.flags.XPCS = true) - end if - evaluate ($npcs=$npcs+1) -end loop pcs - -if ($Data.flags.sani eq TRUE) then - evaluate ($Data.flags.harm = true) -end if -if ($Data.flags.dani eq TRUE) then - evaluate ($Data.flags.harm = true) -end if - if ($Data.flags.noe = TRUE) then - flags include noe end + flags include noe end elseif ($Data.flags.centroids = true) then flags include noe end end if - if ($Data.flags.cdih = TRUE) then - flags include cdih end -end if -if ($Data.flags.vean = TRUE) then - flags include vean end -end if -if ($Data.flags.sani = TRUE) then - flags include sani end -end if -if ($Data.flags.xrdc = TRUE) then - flags include xrdc end -end if -if ($Data.flags.xpcs = TRUE) then - flags include xpcs end -end if -if ($Data.flags.dani = TRUE) then - flags include dani end -end if - -if ($Data.flags.plan = TRUE) then - flags include plan end + flags include cdih end end if if ($Data.flags.ncs = TRUE) then - flags include ncs end -end if - -if ($Data.flags.rg = TRUE) then - if ($data.rgtarg > 0) then - flags include coll end - else - evaluate ($Data.flags.rg = false) - end if + flags include ncs end end if diff --git a/src/haddock/modules/refinement/emref/cns/symmultimer.cns b/src/haddock/modules/refinement/emref/cns/symmultimer.cns old mode 100755 new mode 100644 index a1d3a8b43..ffc8b332c --- a/src/haddock/modules/refinement/emref/cns/symmultimer.cns +++ b/src/haddock/modules/refinement/emref/cns/symmultimer.cns @@ -1,304 +1,677 @@ -!$Revision: 1.0 $ -!$Date: 2003/02/19 08:14:08 $ -!$RCSfile: symdimer.cns,v $ - -! Define NCS restraints for symmetrical multimers -if ($Data.flags.ncs eq true) then - - ncs restraints - initialize - eval ($ncount = 0) - while ($ncount < $data.numncs) loop ncsloop - eval ($ncount = $ncount + 1) - group - equi (resid $Toppar.ncs_sta1_$ncount : $Toppar.ncs_end1_$ncount and segid $Toppar.ncs_seg1_$ncount) - equi (resid $Toppar.ncs_sta2_$ncount : $Toppar.ncs_end2_$ncount and segid $Toppar.ncs_seg2_$ncount) - weight = $Data.kncs - end - end loop ncsloop - ? - end - -end if - -! Define C2 symmetry restraints for symmetrical multimers +! symmultimer.cns +! Define symmetry restraints ! -if ($Data.flags.sym eq true) then - - noe class symm end - - eval ($ncount = 0) - while ($ncount < $data.numc2sym) loop c2symloop - - eval ($ncount = $ncount + 1) - evaluate ($i1start = decode($Toppar.c2sym_sta1_$ncount)) - evaluate ($i1end = decode($Toppar.c2sym_end1_$ncount)) - evaluate ($chain1 = $Toppar.c2sym_seg1_$ncount) - evaluate ($i2start = decode($Toppar.c2sym_sta2_$ncount)) - evaluate ($i2end = decode($Toppar.c2sym_end2_$ncount)) - evaluate ($chain2 = $Toppar.c2sym_seg2_$ncount) - - !first check that the chain lengths are equal for the two defined molecules - evaluate ($diff1 = $i1end - $i1start) - evaluate ($diff2 = $i2end - $i2start) - if ($diff1 ne $diff2) then - display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH - display PLEASE CHECK CAREFULLY YOUR INPUT - display ... stopping ... - stop - end if - - eval ($icount = 0) - while ($i1start < $i1end) loop genc2sym - - evaluate ($resid1 = $i1start) - evaluate ($resid2 = $i2end - $icount) - evaluate ($resid3 = $i2start) - evaluate ($resid4 = $i1end - $icount) - - noe - assign (resid $resid1 and name CA and segid $chain1) - (resid $resid2 and name CA and segid $chain2) 0 0 0 - assign (resid $resid3 and name CA and segid $chain2) - (resid $resid4 and name CA and segid $chain1) 0 0 0 - end - - evaluate ($icount = $icount + 1) - evaluate ($i1start = $i1start + 1) - evaluate ($i2start = $i2start + 1) - - end loop genc2sym - - end loop c2symloop - - -! Define C3 symmetry restraints for symmetrical multimers +! *********************************************************************** +! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * +! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. * +! * All rights reserved. * +! * This code is part of the HADDOCK software and governed by its * +! * license. Please see the LICENSE file that should have been included * +! * as part of this package. * +! *********************************************************************** ! - eval ($ncount = 0) - while ($ncount < $data.numc3sym) loop c3symloop - - eval ($ncount = $ncount + 1) - evaluate ($i1start = decode($Toppar.c3sym_sta1_$ncount)) - evaluate ($i1end = decode($Toppar.c3sym_end1_$ncount)) - evaluate ($chain1 = $Toppar.c3sym_seg1_$ncount) - evaluate ($i2start = decode($Toppar.c3sym_sta2_$ncount)) - evaluate ($i2end = decode($Toppar.c3sym_end2_$ncount)) - evaluate ($chain2 = $Toppar.c3sym_seg2_$ncount) - evaluate ($i3start = decode($Toppar.c3sym_sta3_$ncount)) - evaluate ($i3end = decode($Toppar.c3sym_end3_$ncount)) - evaluate ($chain3 = $Toppar.c3sym_seg3_$ncount) - - !first check that the chain lengths are equal for the two defined molecules - evaluate ($diff1 = $i1end - $i1start) - evaluate ($diff2 = $i2end - $i2start) - evaluate ($diff3 = $i3end - $i3start) - if ($diff1 ne $diff2) then - display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH - display PLEASE CHECK CAREFULLY YOUR INPUT - display ... stopping ... - stop - end if - if ($diff1 ne $diff3) then - display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH - display PLEASE CHECK CAREFULLY YOUR INPUT - display ... stopping ... - stop - end if - if ($diff2 ne $diff3) then - display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH - display PLEASE CHECK CAREFULLY YOUR INPUT - display ... stopping ... - stop - end if - - eval ($icount = 0) - while ($i1start < $i1end) loop genc3sym - - evaluate ($resst1 = $i1start) - evaluate ($resst2 = $i2start) - evaluate ($resst3 = $i3start) - evaluate ($resen1 = $i1end - $icount) - evaluate ($resen2 = $i2end - $icount) - evaluate ($resen3 = $i3end - $icount) - - noe - - assign (resid $resst1 and name CA and segid $chain1) - (resid $resen2 and name CA and segid $chain2) 0 0 0 - assign (resid $resst2 and name CA and segid $chain2) - (resid $resen3 and name CA and segid $chain3) 0 0 0 - - assign (resid $resst2 and name CA and segid $chain2) - (resid $resen3 and name CA and segid $chain3) 0 0 0 - assign (resid $resst3 and name CA and segid $chain3) - (resid $resen1 and name CA and segid $chain1) 0 0 0 - - assign (resid $resst3 and name CA and segid $chain3) - (resid $resen1 and name CA and segid $chain1) 0 0 0 - assign (resid $resst1 and name CA and segid $chain1) - (resid $resen2 and name CA and segid $chain2) 0 0 0 - - end - - evaluate ($icount = $icount + 2) - evaluate ($i1start = $i1start + 2) - evaluate ($i2start = $i2start + 2) - evaluate ($i3start = $i3start + 2) - - end loop genc3sym - - end loop c3symloop - -! Define C5 symmetry restraints for symmetrical multimers -! +if ($Data.flags.sym eq true) then - eval ($ncount = 0) - while ($ncount < $data.numc5sym) loop c5symloop - - eval ($ncount = $ncount + 1) - evaluate ($i1start = decode($Toppar.c5sym_sta1_$ncount)) - evaluate ($i1end = decode($Toppar.c5sym_end1_$ncount)) - evaluate ($chain1 = $Toppar.c5sym_seg1_$ncount) - evaluate ($i2start = decode($Toppar.c5sym_sta2_$ncount)) - evaluate ($i2end = decode($Toppar.c5sym_end2_$ncount)) - evaluate ($chain2 = $Toppar.c5sym_seg2_$ncount) - evaluate ($i3start = decode($Toppar.c5sym_sta3_$ncount)) - evaluate ($i3end = decode($Toppar.c5sym_end3_$ncount)) - evaluate ($chain3 = $Toppar.c5sym_seg3_$ncount) - evaluate ($i4start = decode($Toppar.c5sym_sta4_$ncount)) - evaluate ($i4end = decode($Toppar.c5sym_end4_$ncount)) - evaluate ($chain4 = $Toppar.c5sym_seg4_$ncount) - evaluate ($i5start = decode($Toppar.c5sym_sta5_$ncount)) - evaluate ($i5end = decode($Toppar.c5sym_end5_$ncount)) - evaluate ($chain5 = $Toppar.c5sym_seg5_$ncount) - - !first check that the chain lengths are equal for the two defined molecules - evaluate ($diff1 = $i1end - $i1start) - evaluate ($diff2 = $i2end - $i2start) - evaluate ($diff3 = $i3end - $i3start) - evaluate ($diff4 = $i4end - $i4start) - evaluate ($diff5 = $i5end - $i5start) - if ($diff1 ne $diff2) then - display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH - display PLEASE CHECK CAREFULLY YOUR INPUT - display ... stopping ... - stop - end if - if ($diff1 ne $diff3) then - display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH - display PLEASE CHECK CAREFULLY YOUR INPUT - display ... stopping ... - stop - end if - if ($diff2 ne $diff3) then - display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH - display PLEASE CHECK CAREFULLY YOUR INPUT - display ... stopping ... - stop - end if - if ($diff3 ne $diff4) then - display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH - display PLEASE CHECK CAREFULLY YOUR INPUT - display ... stopping ... - stop - end if - if ($diff4 ne $diff5) then - display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH - display PLEASE CHECK CAREFULLY YOUR INPUT - display ... stopping ... - stop - end if - - eval ($icount = 0) - while ($i1start < $i1end) loop genc5sym - - evaluate ($resst1 = $i1start) - evaluate ($resst2 = $i2start) - evaluate ($resst3 = $i3start) - evaluate ($resst4 = $i4start) - evaluate ($resst5 = $i5start) - evaluate ($resen1 = $i1end - $icount) - evaluate ($resen2 = $i2end - $icount) - evaluate ($resen3 = $i3end - $icount) - evaluate ($resen4 = $i4end - $icount) - evaluate ($resen5 = $i5end - $icount) - - noe -{ - assign (resid $resst1 and name CA and segid $chain1) - (resid $resen2 and name CA and segid $chain2) 0 0 0 - assign (resid $resst2 and name CA and segid $chain2) - (resid $resen3 and name CA and segid $chain3) 0 0 0 - - assign (resid $resst2 and name CA and segid $chain2) - (resid $resen3 and name CA and segid $chain3) 0 0 0 - assign (resid $resst3 and name CA and segid $chain3) - (resid $resen4 and name CA and segid $chain4) 0 0 0 - - assign (resid $resst3 and name CA and segid $chain3) - (resid $resen4 and name CA and segid $chain4) 0 0 0 - assign (resid $resst4 and name CA and segid $chain4) - (resid $resen5 and name CA and segid $chain5) 0 0 0 - - assign (resid $resst4 and name CA and segid $chain4) - (resid $resen5 and name CA and segid $chain5) 0 0 0 - assign (resid $resst5 and name CA and segid $chain5) - (resid $resen1 and name CA and segid $chain1) 0 0 0 - - assign (resid $resst5 and name CA and segid $chain5) - (resid $resen1 and name CA and segid $chain1) 0 0 0 - assign (resid $resst1 and name CA and segid $chain1) - (resid $resen2 and name CA and segid $chain2) 0 0 0 -} - assign (resid $resst1 and name CA and segid $chain1) - (resid $resst3 and name CA and segid $chain3) 0 0 0 - assign (resid $resst1 and name CA and segid $chain1) - (resid $resst4 and name CA and segid $chain4) 0 0 0 - - assign (resid $resst2 and name CA and segid $chain2) - (resid $resst4 and name CA and segid $chain4) 0 0 0 - assign (resid $resst2 and name CA and segid $chain2) - (resid $resst5 and name CA and segid $chain5) 0 0 0 - - assign (resid $resst3 and name CA and segid $chain3) - (resid $resst5 and name CA and segid $chain5) 0 0 0 - assign (resid $resst3 and name CA and segid $chain3) - (resid $resst1 and name CA and segid $chain1) 0 0 0 - - assign (resid $resst4 and name CA and segid $chain4) - (resid $resst1 and name CA and segid $chain1) 0 0 0 - assign (resid $resst4 and name CA and segid $chain4) - (resid $resst2 and name CA and segid $chain2) 0 0 0 - - assign (resid $resst5 and name CA and segid $chain5) - (resid $resst2 and name CA and segid $chain2) 0 0 0 - assign (resid $resst5 and name CA and segid $chain5) - (resid $resst3 and name CA and segid $chain3) 0 0 0 - - end - - evaluate ($icount = $icount + 2) - evaluate ($i1start = $i1start + 2) - evaluate ($i2start = $i2start + 2) - evaluate ($i3start = $i3start + 2) - evaluate ($i4start = $i4start + 2) - evaluate ($i5start = $i5start + 2) - - end loop genc5sym - - end loop c5symloop - - - noe - potential symm symmetry - scale symm $Data.ksym - sqconstant symm 1.0 - sqexponent symm 2 - soexponent symm 1 - rswitch symm 0.5 - sqoffset symm 0.0 - asymptote symm 1.0 - end + noe class symm end + + ! Define C2 symmetry restraints for symmetrical multimers + ! + eval ($ncount = 0) + while ($ncount < $data.numc2sym) loop c2symloop + + eval ($ncount = $ncount + 1) + evaluate ($i1start = decode($Toppar.c2sym_sta1_$ncount)) + evaluate ($i1end = decode($Toppar.c2sym_end1_$ncount)) + evaluate ($chain1 = $Toppar.c2sym_seg1_$ncount) + evaluate ($i2start = decode($Toppar.c2sym_sta2_$ncount)) + evaluate ($i2end = decode($Toppar.c2sym_end2_$ncount)) + evaluate ($chain2 = $Toppar.c2sym_seg2_$ncount) + + !first check that the chain lengths are equal for the two defined molecules + evaluate ($diff1 = $i1end - $i1start) + evaluate ($diff2 = $i2end - $i2start) + if ($diff1 ne $diff2) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + + eval ($icount = 0) + while ($i1start < $i1end) loop genc2sym + + evaluate ($resid1 = $i1start) + evaluate ($resid2 = $i2end - $icount) + evaluate ($resid3 = $i2start) + evaluate ($resid4 = $i1end - $icount) + + noe + assign (resid $resid1 and (name CA or name P or name BB) and segid $chain1) + (resid $resid2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 + assign (resid $resid3 and (name CA or name P or name BB) and segid $chain2) + (resid $resid4 and (name CA or name P or name BB) and segid $chain1) 0 0 0 + end + + evaluate ($icount = $icount + 1) + evaluate ($i1start = $i1start + 1) + evaluate ($i2start = $i2start + 1) + + end loop genc2sym + + end loop c2symloop + + + ! Define C3 symmetry restraints for symmetrical multimers + ! + eval ($ncount = 0) + while ($ncount < $data.numc3sym) loop c3symloop + + eval ($ncount = $ncount + 1) + evaluate ($i1start = decode($Toppar.c3sym_sta1_$ncount)) + evaluate ($i1end = decode($Toppar.c3sym_end1_$ncount)) + evaluate ($chain1 = $Toppar.c3sym_seg1_$ncount) + evaluate ($i2start = decode($Toppar.c3sym_sta2_$ncount)) + evaluate ($i2end = decode($Toppar.c3sym_end2_$ncount)) + evaluate ($chain2 = $Toppar.c3sym_seg2_$ncount) + evaluate ($i3start = decode($Toppar.c3sym_sta3_$ncount)) + evaluate ($i3end = decode($Toppar.c3sym_end3_$ncount)) + evaluate ($chain3 = $Toppar.c3sym_seg3_$ncount) + + !first check that the chain lengths are equal for the two defined molecules + evaluate ($diff1 = $i1end - $i1start) + evaluate ($diff2 = $i2end - $i2start) + evaluate ($diff3 = $i3end - $i3start) + if ($diff1 ne $diff2) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + if ($diff1 ne $diff3) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + if ($diff2 ne $diff3) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + + eval ($icount = 0) + while ($i1start < $i1end) loop genc3sym + + evaluate ($resst1 = $i1start) + evaluate ($resst2 = $i2start) + evaluate ($resst3 = $i3start) + evaluate ($resen1 = $i1end - $icount) + evaluate ($resen2 = $i2end - $icount) + evaluate ($resen3 = $i3end - $icount) + + noe + + assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) + (resid $resen2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 + assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) + (resid $resen3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 + + assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) + (resid $resen3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 + assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) + (resid $resen1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 + + assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) + (resid $resen1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 + assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) + (resid $resen2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 + + end + + evaluate ($icount = $icount + 2) + evaluate ($i1start = $i1start + 2) + evaluate ($i2start = $i2start + 2) + evaluate ($i3start = $i3start + 2) + + end loop genc3sym + + end loop c3symloop + + ! Define S3 symmetry restraints for symmetrical multimers + ! + eval ($ncount = 0) + while ($ncount < $data.nums3sym) loop s3symloop + + eval ($ncount = $ncount + 1) + evaluate ($i1start = decode($Toppar.s3sym_sta1_$ncount)) + evaluate ($i1end = decode($Toppar.s3sym_end1_$ncount)) + evaluate ($chain1 = $Toppar.s3sym_seg1_$ncount) + evaluate ($i2start = decode($Toppar.s3sym_sta2_$ncount)) + evaluate ($i2end = decode($Toppar.s3sym_end2_$ncount)) + evaluate ($chain2 = $Toppar.s3sym_seg2_$ncount) + evaluate ($i3start = decode($Toppar.s3sym_sta3_$ncount)) + evaluate ($i3end = decode($Toppar.s3sym_end3_$ncount)) + evaluate ($chain3 = $Toppar.s3sym_seg3_$ncount) + + !first check that the chain lengths are equal for the two defined molecules + evaluate ($diff1 = $i1end - $i1start) + evaluate ($diff2 = $i2end - $i2start) + evaluate ($diff3 = $i3end - $i3start) + if ($diff1 ne $diff2) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + if ($diff1 ne $diff3) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + if ($diff2 ne $diff3) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + + eval ($icount = 0) + eval ($istep = 4) + eval ($istop = $i1end - $istep) + while ($i1start < $istop) loop gens3sym + + evaluate ($resst11 = $i1start) + evaluate ($resst21 = $i1start+1) + evaluate ($resst12 = $i2start) + evaluate ($resst22 = $i2start+1) + evaluate ($resst13 = $i3start) + evaluate ($resst23 = $i3start+1) + + + noe + + assign (resid $resst11 and (name CA or name P or name BB) and segid $chain1) + (resid $resst12 and (name CA or name P or name BB) and segid $chain2) 0 0 0 + assign (resid $resst12 and (name CA or name P or name BB) and segid $chain2) + (resid $resst13 and (name CA or name P or name BB) and segid $chain3) 0 0 0 + + assign (resid $resst21 and (name CA or name P or name BB) and segid $chain1) + (resid $resst22 and (name CA or name P or name BB) and segid $chain2) 0 0 0 + assign (resid $resst22 and (name CA or name P or name BB) and segid $chain2) + (resid $resst23 and (name CA or name P or name BB) and segid $chain3) 0 0 0 + + end + + evaluate ($icount = $icount + $istep) + evaluate ($i1start = $i1start + $istep) + evaluate ($i2start = $i2start + $istep) + evaluate ($i3start = $i3start + $istep) + + end loop gens3sym + + end loop s3symloop + + ! Define C4 symmetry restraints for symmetrical multimers + ! + eval ($istep = 10) + eval ($ncount = 0) + while ($ncount < $data.numc4sym) loop c4symloop + + eval ($ncount = $ncount + 1) + evaluate ($i1start = decode($Toppar.c4sym_sta1_$ncount)) + evaluate ($i1end = decode($Toppar.c4sym_end1_$ncount)) + evaluate ($chain1 = $Toppar.c4sym_seg1_$ncount) + evaluate ($i2start = decode($Toppar.c4sym_sta2_$ncount)) + evaluate ($i2end = decode($Toppar.c4sym_end2_$ncount)) + evaluate ($chain2 = $Toppar.c4sym_seg2_$ncount) + evaluate ($i3start = decode($Toppar.c4sym_sta3_$ncount)) + evaluate ($i3end = decode($Toppar.c4sym_end3_$ncount)) + evaluate ($chain3 = $Toppar.c4sym_seg3_$ncount) + evaluate ($i4start = decode($Toppar.c4sym_sta4_$ncount)) + evaluate ($i4end = decode($Toppar.c4sym_end4_$ncount)) + evaluate ($chain4 = $Toppar.c4sym_seg4_$ncount) + + !first check that the chain lengths are equal for the four defined molecules + evaluate ($diff1 = $i1end - $i1start) + evaluate ($diff2 = $i2end - $i2start) + evaluate ($diff3 = $i3end - $i3start) + evaluate ($diff4 = $i4end - $i4start) + if ($diff1 ne $diff2) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + if ($diff1 ne $diff3) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + if ($diff1 ne $diff4) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + if ($diff2 ne $diff3) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + if ($diff2 ne $diff4) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + if ($diff3 ne $diff4) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + + eval ($icount = 0) + while ($i1start < $i1end) loop genc4sym + + evaluate ($resst1 = $i1start) + evaluate ($resst2 = $i2start) + evaluate ($resst3 = $i3start) + evaluate ($resst4 = $i4start) + evaluate ($resen1 = $i1end - $icount) + evaluate ($resen2 = $i2end - $icount) + evaluate ($resen3 = $i3end - $icount) + evaluate ($resen4 = $i4end - $icount) + + noe + + ! N to N sequential restraints to prevent anti-parallel arrangements + assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) + (resid $resst2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 + assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) + (resid $resst3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 + + assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) + (resid $resst3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 + assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) + (resid $resst4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 + + assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) + (resid $resst4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 + assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) + (resid $resst1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 + + assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) + (resid $resst1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 + assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) + (resid $resst2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 + + ! N to C sequential restraints to assure planarity + assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) + (resid $resen2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 + assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) + (resid $resen3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 + + assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) + (resid $resen3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 + assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) + (resid $resen4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 + + assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) + (resid $resen4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 + assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) + (resid $resen1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 + + assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) + (resid $resen1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 + assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) + (resid $resen2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 + + assign (resid $resen1 and (name CA or name P or name BB) and segid $chain1) + (resid $resst2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 + assign (resid $resen2 and (name CA or name P or name BB) and segid $chain2) + (resid $resst3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 + + assign (resid $resen2 and (name CA or name P or name BB) and segid $chain2) + (resid $resst3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 + assign (resid $resen3 and (name CA or name P or name BB) and segid $chain3) + (resid $resst4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 + + assign (resid $resen3 and (name CA or name P or name BB) and segid $chain3) + (resid $resst4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 + assign (resid $resen4 and (name CA or name P or name BB) and segid $chain4) + (resid $resst1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 + + assign (resid $resen4 and (name CA or name P or name BB) and segid $chain4) + (resid $resst1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 + assign (resid $resen1 and (name CA or name P or name BB) and segid $chain1) + (resid $resst2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 + + end + + evaluate ($icount = $icount + $istep) + evaluate ($i1start = $i1start + $istep) + evaluate ($i2start = $i2start + $istep) + evaluate ($i3start = $i3start + $istep) + evaluate ($i4start = $i4start + $istep) + + end loop genc4sym + + end loop c4symloop + + + ! Define C5 symmetry restraints for symmetrical multimers + ! + eval ($istep = 4) + eval ($ncount = 0) + while ($ncount < $data.numc5sym) loop c5symloop + + eval ($ncount = $ncount + 1) + evaluate ($i1start = decode($Toppar.c5sym_sta1_$ncount)) + evaluate ($i1end = decode($Toppar.c5sym_end1_$ncount)) + evaluate ($chain1 = $Toppar.c5sym_seg1_$ncount) + evaluate ($i2start = decode($Toppar.c5sym_sta2_$ncount)) + evaluate ($i2end = decode($Toppar.c5sym_end2_$ncount)) + evaluate ($chain2 = $Toppar.c5sym_seg2_$ncount) + evaluate ($i3start = decode($Toppar.c5sym_sta3_$ncount)) + evaluate ($i3end = decode($Toppar.c5sym_end3_$ncount)) + evaluate ($chain3 = $Toppar.c5sym_seg3_$ncount) + evaluate ($i4start = decode($Toppar.c5sym_sta4_$ncount)) + evaluate ($i4end = decode($Toppar.c5sym_end4_$ncount)) + evaluate ($chain4 = $Toppar.c5sym_seg4_$ncount) + evaluate ($i5start = decode($Toppar.c5sym_sta5_$ncount)) + evaluate ($i5end = decode($Toppar.c5sym_end5_$ncount)) + evaluate ($chain5 = $Toppar.c5sym_seg5_$ncount) + + !first check that the chain lengths are equal for the two defined molecules + evaluate ($diff1 = $i1end - $i1start) + evaluate ($diff2 = $i2end - $i2start) + evaluate ($diff3 = $i3end - $i3start) + evaluate ($diff4 = $i4end - $i4start) + evaluate ($diff5 = $i5end - $i5start) + if ($diff1 ne $diff2) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + if ($diff1 ne $diff3) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + if ($diff2 ne $diff3) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + if ($diff3 ne $diff4) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + if ($diff4 ne $diff5) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + + eval ($icount = 0) + while ($i1start < $i1end) loop genc5sym + + evaluate ($resst1 = $i1start) + evaluate ($resst2 = $i2start) + evaluate ($resst3 = $i3start) + evaluate ($resst4 = $i4start) + evaluate ($resst5 = $i5start) + evaluate ($resen1 = $i1end - $icount) + evaluate ($resen2 = $i2end - $icount) + evaluate ($resen3 = $i3end - $icount) + evaluate ($resen4 = $i4end - $icount) + evaluate ($resen5 = $i5end - $icount) + + noe + assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) + (resid $resst3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 + assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) + (resid $resst4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 + + assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) + (resid $resst4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 + assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) + (resid $resst5 and (name CA or name P or name BB) and segid $chain5) 0 0 0 + + assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) + (resid $resst5 and (name CA or name P or name BB) and segid $chain5) 0 0 0 + assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) + (resid $resst1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 + + assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) + (resid $resst1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 + assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) + (resid $resst2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 + + assign (resid $resst5 and (name CA or name P or name BB) and segid $chain5) + (resid $resst2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 + assign (resid $resst5 and (name CA or name P or name BB) and segid $chain5) + (resid $resst3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 + + end + + evaluate ($icount = $icount + $istep) + evaluate ($i1start = $i1start + $istep) + evaluate ($i2start = $i2start + $istep) + evaluate ($i3start = $i3start + $istep) + evaluate ($i4start = $i4start + $istep) + evaluate ($i5start = $i5start + $istep) + + end loop genc5sym + + end loop c5symloop + + ! Define C6 symmetry restraints for symmetrical multimers + ! + eval ($istep = 10) + eval ($ncount = 0) + while ($ncount < $data.numc6sym) loop c6symloop + + eval ($ncount = $ncount + 1) + evaluate ($i1start = decode($Toppar.c6sym_sta1_$ncount)) + evaluate ($i1end = decode($Toppar.c6sym_end1_$ncount)) + evaluate ($chain1 = $Toppar.c6sym_seg1_$ncount) + evaluate ($i2start = decode($Toppar.c6sym_sta2_$ncount)) + evaluate ($i2end = decode($Toppar.c6sym_end2_$ncount)) + evaluate ($chain2 = $Toppar.c6sym_seg2_$ncount) + evaluate ($i3start = decode($Toppar.c6sym_sta3_$ncount)) + evaluate ($i3end = decode($Toppar.c6sym_end3_$ncount)) + evaluate ($chain3 = $Toppar.c6sym_seg3_$ncount) + evaluate ($i4start = decode($Toppar.c6sym_sta4_$ncount)) + evaluate ($i4end = decode($Toppar.c6sym_end4_$ncount)) + evaluate ($chain4 = $Toppar.c6sym_seg4_$ncount) + evaluate ($i5start = decode($Toppar.c6sym_sta5_$ncount)) + evaluate ($i5end = decode($Toppar.c6sym_end5_$ncount)) + evaluate ($chain5 = $Toppar.c6sym_seg5_$ncount) + evaluate ($i6start = decode($Toppar.c6sym_sta6_$ncount)) + evaluate ($i6end = decode($Toppar.c6sym_end6_$ncount)) + evaluate ($chain6 = $Toppar.c6sym_seg6_$ncount) + + !first check that the chain lengths are equal for the two defined molecules + evaluate ($diff1 = $i1end - $i1start) + evaluate ($diff2 = $i2end - $i2start) + evaluate ($diff3 = $i3end - $i3start) + evaluate ($diff4 = $i4end - $i4start) + evaluate ($diff5 = $i5end - $i5start) + evaluate ($diff6 = $i6end - $i6start) + if ($diff1 ne $diff2) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + if ($diff1 ne $diff3) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + if ($diff2 ne $diff3) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + if ($diff3 ne $diff4) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + if ($diff4 ne $diff5) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + if ($diff5 ne $diff6) then + display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH + display PLEASE CHECK CAREFULLY YOUR INPUT + display ... stopping ... + stop + end if + + eval ($icount = 0) + while ($i1start < $i1end) loop genc6sym + + evaluate ($resst1 = $i1start) + evaluate ($resst2 = $i2start) + evaluate ($resst3 = $i3start) + evaluate ($resst4 = $i4start) + evaluate ($resst5 = $i5start) + evaluate ($resst6 = $i6start) + evaluate ($resen1 = $i1end - $icount) + evaluate ($resen2 = $i2end - $icount) + evaluate ($resen3 = $i3end - $icount) + evaluate ($resen4 = $i4end - $icount) + evaluate ($resen5 = $i5end - $icount) + evaluate ($resen6 = $i6end - $icount) + + noe + + ! Around the C6 ring + ! N to N sequential restraints to prevent anti-parallel arrangements + + assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) + (resid $resst2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 + assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) + (resid $resst3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 + + assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) + (resid $resst3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 + assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) + (resid $resst4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 + + assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) + (resid $resst4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 + assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) + (resid $resst5 and (name CA or name P or name BB) and segid $chain5) 0 0 0 + + assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) + (resid $resst5 and (name CA or name P or name BB) and segid $chain5) 0 0 0 + assign (resid $resst5 and (name CA or name P or name BB) and segid $chain5) + (resid $resst6 and (name CA or name P or name BB) and segid $chain6) 0 0 0 + + assign (resid $resst5 and (name CA or name P or name BB) and segid $chain5) + (resid $resst6 and (name CA or name P or name BB) and segid $chain6) 0 0 0 + assign (resid $resst6 and (name CA or name P or name BB) and segid $chain6) + (resid $resst1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 + + assign (resid $resst6 and (name CA or name P or name BB) and segid $chain6) + (resid $resst1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 + assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) + (resid $resst2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 + + ! N to C sequential restraints to assure planarity + + assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) + (resid $resen2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 + assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) + (resid $resen3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 + + assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) + (resid $resen3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 + assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) + (resid $resen4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 + + assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) + (resid $resen4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 + assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) + (resid $resen5 and (name CA or name P or name BB) and segid $chain5) 0 0 0 + + assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) + (resid $resen5 and (name CA or name P or name BB) and segid $chain5) 0 0 0 + assign (resid $resst5 and (name CA or name P or name BB) and segid $chain5) + (resid $resen6 and (name CA or name P or name BB) and segid $chain6) 0 0 0 + + assign (resid $resst5 and (name CA or name P or name BB) and segid $chain5) + (resid $resen6 and (name CA or name P or name BB) and segid $chain6) 0 0 0 + assign (resid $resst6 and (name CA or name P or name BB) and segid $chain6) + (resid $resen1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 + + ! Triples + + assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) + (resid $resen3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 + assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) + (resid $resen5 and (name CA or name P or name BB) and segid $chain5) 0 0 0 + + assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) + (resid $resen5 and (name CA or name P or name BB) and segid $chain5) 0 0 0 + assign (resid $resst5 and (name CA or name P or name BB) and segid $chain5) + (resid $resen1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 + + assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) + (resid $resen4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 + assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) + (resid $resen6 and (name CA or name P or name BB) and segid $chain6) 0 0 0 + + assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) + (resid $resen6 and (name CA or name P or name BB) and segid $chain6) 0 0 0 + assign (resid $resst6 and (name CA or name P or name BB) and segid $chain6) + (resid $resen2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 + + end + + evaluate ($icount = $icount + $istep) + evaluate ($i1start = $i1start + $istep) + evaluate ($i2start = $i2start + $istep) + evaluate ($i3start = $i3start + $istep) + evaluate ($i4start = $i4start + $istep) + evaluate ($i5start = $i5start + $istep) + evaluate ($i6start = $i6start + $istep) + + end loop genc6sym + + end loop c6symloop + + + noe + potential symm symmetry + scale symm $Data.ksym + sqconstant symm 1.0 + sqexponent symm 2 + soexponent symm 1 + rswitch symm 0.5 + sqoffset symm 0.0 + asymptote symm 1.0 + end end if diff --git a/src/haddock/modules/refinement/emref/cns/water_rest.cns b/src/haddock/modules/refinement/emref/cns/water_rest.cns deleted file mode 100644 index e79764e8c..000000000 --- a/src/haddock/modules/refinement/emref/cns/water_rest.cns +++ /dev/null @@ -1,46 +0,0 @@ -! water_rest.cns -! Define restraints between interfacial water molecules and highly solvated -! amino-acids -! -! *********************************************************************** -! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * -! * All rights reserved. * -! * This code is part of the HADDOCK software and governed by its * -! * license. Please see the LICENSE file that should have been included * -! * as part of this package. * -! *********************************************************************** -! -! This script define distance restraints between water molecule and amino-acids -! often found to be involved in water-mediated contacts -! See van Dijk and Bonvin, Bioinformatics 2006 -! - -evaluate ($nchain=0) -while ($nchain < $data.ncomponents) loop nloop1 - evaluate ($nchain = $nchain + 1) - evaluate ($watersegname_$nchain="WA" + encode($nchain)) -end loop nloop1 - - -if ($data.waterdock eq true) then - - if ($data.solvate_method eq "restraints") then - evaluate ($nchain=0) - while ($nchain < $data.ncomponents) loop nloop2 - evaluate ($nchain = $nchain + 1) - noe class amwa end - for $atom_id in id ((resn WAT or resn HOH) and name OH2 and segid $watersegname_$nchain and not store5) loop waterrestraint - noe - assi (segid $toppar.prot_segid_$nchain and - (resn arg or resn asn or resn asp or resn gln or resn glu or resn his* - or resn lys or resn pro or resn ser or resn thr or resn tyr) - and ((id $atom_id) around $data.water_restraint_cutoff)) - (id $atom_id) $data.water_restraint_cutoff $data.water_restraint_cutoff 0.0 - end - end loop waterrestraint - end loop nloop2 - evaluate($amwa_scale = $data.water_restraint_scale) - noe scale amwa $amwa_scale end - end if - -end if diff --git a/src/haddock/modules/refinement/emref/defaults.cfg b/src/haddock/modules/refinement/emref/defaults.cfg index 1278dfa93..26ad34fb8 100644 --- a/src/haddock/modules/refinement/emref/defaults.cfg +++ b/src/haddock/modules/refinement/emref/defaults.cfg @@ -1,32 +1,8 @@ log_level = "verbose" -amb_cool1 = 10 -amb_cool2 = 50 -amb_cool3 = 50 -amb_firstit = 0 -amb_hot = 10 -ambi_10 = false -ambi_11 = false -ambi_12 = false -ambi_13 = false -ambi_14 = false -ambi_15 = false -ambi_16 = false -ambi_17 = false -ambi_18 = false -ambi_19 = false -ambi_1 = false -ambi_20 = false -ambi_2 = false -ambi_3 = false -ambi_4 = false -ambi_5 = false -ambi_6 = false -ambi_7 = false -ambi_8 = false -ambi_9 = false -amb_lastit = 2 -anastruc_1 = 200 -autohis = true +ambig_fname = "" +unambig_fname = "" +hbond_fname = "" +amb_scale = 50 c2sym_end1_1 = "" c2sym_end1_10 = "" c2sym_end1_2 = "" @@ -177,100 +153,15 @@ c6sym_sta3_1 = "" c6sym_sta4_1 = "" c6sym_sta5_1 = "" c6sym_sta6_1 = "" -centroid_kscale = 50.0 -centroid_rest = false -cleanup = true -clust_cutoff = 0.60 -clust_meth = "FCC" -clust_size = 4 cmrest = false cmtight = false cns_exe_9 = "" -cool1_steps = 500 -cool2_steps = 1000 -cool3_steps = 1000 -crossdock = true -dan_anis_1 = 1.557 -dan_anis_2 = -1.35 -dan_anis_3 = -1.35 -dan_anis_4 = -1.35 -dan_anis_5 = -1.35 -dan_choice_1 = "DANI" -dan_choice_2 = "NO" -dan_choice_3 = "NO" -dan_choice_4 = "NO" -dan_choice_5 = "NO" -dan_cool1_1 = 5 -dan_cool1_2 = 5 -dan_cool1_3 = 5 -dan_cool1_4 = 5 -dan_cool1_5 = 5 -dan_cool2_1 = 10 -dan_cool2_2 = 10 -dan_cool2_3 = 10 -dan_cool2_4 = 10 -dan_cool2_5 = 10 -dan_cool3_1 = 10 -dan_cool3_2 = 10 -dan_cool3_3 = 10 -dan_cool3_4 = 10 -dan_cool3_5 = 10 -dan_firstIt_1 = 0 -dan_firstIt_2 = 0 -dan_firstIt_3 = 1 -dan_firstIt_4 = 0 -dan_firstIt_5 = 0 -dan_hot_1 = 1 -dan_hot_2 = 1 -dan_hot_3 = 1 -dan_hot_4 = 1 -dan_hot_5 = 1 -dan_lastIt_1 = 2 -dan_lastIt_2 = 1 -dan_lastIt_3 = 1 -dan_lastIt_4 = 2 -dan_lastIt_5 = 2 -dan_r_1 = 0.455 -dan_r_2 = 0.308 -dan_r_3 = 0.308 -dan_r_4 = 0.308 -dan_r_5 = 0.308 -dan_tc_1 = 9.771 -dan_tc_2 = 9.84 -dan_tc_3 = 9.84 -dan_tc_4 = 9.84 -dan_tc_5 = 9.84 -dan_wh_1 = 599.91 -dan_wh_2 = 599.91 -dan_wh_3 = 599.91 -dan_wh_4 = 599.91 -dan_wh_5 = 599.91 -dan_wn_1 = 60.82 -dan_wn_2 = 60.82 -dan_wn_3 = 60.82 -dan_wn_4 = 60.82 -dan_wn_5 = 60.82 -db_method = "kytedoolittle" -dielec_0 = "rdie" -dielec_1 = "rdie" -dihedrals_cool1 = 5 -dihedrals_cool2 = 50 -dihedrals_cool3 = 200 -dihedrals_hot = 5 +dielec = "rdie" +dihedrals_scale = 200 dihedrals_on = false -dist_hb = 2.5 -dist_nb = 3.9 -dnap_water_tokeep = 0.75 dnarest_on = false -elecflag_0 = true -elecflag_1 = true -em_it0 = true -em_it1 = true -em_itw = true -em_kscale = 15000 -em_resolution = 10.0 -em_rest = false -emstepstrans = 1000 +dna_rest_fname = "" +elecflag = true end_fle_10_1 = "" end_fle_10_2 = "" end_fle_10_3 = "" @@ -571,108 +462,31 @@ end_seg_9_6 = "" end_seg_9_7 = "" end_seg_9_8 = "" end_seg_9_9 = "" -epsilon_0 = 10.0 -epsilon_1 = 1.0 +epsilon = 1.0 error_dih = 10 -expand = false -expansion = 0.2 -fcc_ignc = false -fin_bor_cool1_1 = 40.0 -fin_bor_cool1_2 = 40.0 -fin_bor_cool1_3 = 40.0 -fin_bor_cool1_4 = 40.0 -fin_bor_cool1_5 = 40.0 -fin_bor_cool2_1 = 40.0 -fin_bor_cool2_2 = 40.0 -fin_bor_cool2_3 = 40.0 -fin_bor_cool2_4 = 40.0 -fin_bor_cool2_5 = 40.0 -fin_bor_cool3_1 = 40.0 -fin_bor_cool3_2 = 40.0 -fin_bor_cool3_3 = 40.0 -fin_bor_cool3_4 = 40.0 -fin_bor_cool3_5 = 40.0 -fin_bor_hot_1 = 10.0 -fin_bor_hot_2 = 10.0 -fin_bor_hot_3 = 10.0 -fin_bor_hot_4 = 10.0 -fin_bor_hot_5 = 10.0 -fin_cen_cool1_1 = 10.0 -fin_cen_cool1_2 = 10.0 -fin_cen_cool1_3 = 10.0 -fin_cen_cool1_4 = 10.0 -fin_cen_cool1_5 = 10.0 -fin_cen_cool2_1 = 10.0 -fin_cen_cool2_2 = 10.0 -fin_cen_cool2_3 = 10.0 -fin_cen_cool2_4 = 10.0 -fin_cen_cool2_5 = 10.0 -fin_cen_cool3_1 = 10.0 -fin_cen_cool3_2 = 10.0 -fin_cen_cool3_3 = 10.0 -fin_cen_cool3_4 = 10.0 -fin_cen_cool3_5 = 10.0 -fin_cen_hot_1 = 2.5 -fin_cen_hot_2 = 2.5 -fin_cen_hot_3 = 2.5 -fin_cen_hot_4 = 2.5 -fin_cen_hot_5 = 2.5 -fin_cool2 = 1.0 -fin_cool3 = 1.0 -fin_rigid = 0.001 -firstwater = "yes" -hbond_cool1 = 10 -hbond_cool2 = 50 -hbond_cool3 = 50 -hbond_firstit = 1 -hbond_hot = 10 -hbond_lastit = 2 +fix_origin_1 = false +fix_origin_2 = false +fix_origin_3 = false +fix_origin_4 = false +fix_origin_5 = false +fix_origin_6 = false +fix_origin_7 = false +fix_origin_8 = false +fix_origin_9 = false +fix_origin_10 = false +fix_origin_11 = false +fix_origin_12 = false +fix_origin_13 = false +fix_origin_14 = false +fix_origin_15 = false +fix_origin_16 = false +fix_origin_17 = false +fix_origin_18 = false +fix_origin_19 = false +fix_origin_20 = false +hbond_scale = 50 hbonds_on = false -ini_bor_cool1_1 = 10.0 -ini_bor_cool1_2 = 10.0 -ini_bor_cool1_3 = 10.0 -ini_bor_cool1_4 = 10.0 -ini_bor_cool1_5 = 10.0 -ini_bor_cool2_1 = 40.0 -ini_bor_cool2_2 = 40.0 -ini_bor_cool2_3 = 40.0 -ini_bor_cool2_4 = 40.0 -ini_bor_cool2_5 = 40.0 -ini_bor_cool3_1 = 40.0 -ini_bor_cool3_2 = 40.0 -ini_bor_cool3_3 = 40.0 -ini_bor_cool3_4 = 40.0 -ini_bor_cool3_5 = 40.0 -ini_bor_hot_1 = 1.0 -ini_bor_hot_2 = 1.0 -ini_bor_hot_3 = 1.0 -ini_bor_hot_4 = 1.0 -ini_bor_hot_5 = 1.0 -ini_cen_cool1_1 = 2.5 -ini_cen_cool1_2 = 2.5 -ini_cen_cool1_3 = 2.5 -ini_cen_cool1_4 = 2.5 -ini_cen_cool1_5 = 2.5 -ini_cen_cool2_1 = 10.0 -ini_cen_cool2_2 = 10.0 -ini_cen_cool2_3 = 10.0 -ini_cen_cool2_4 = 10.0 -ini_cen_cool2_5 = 10.0 -ini_cen_cool3_1 = 10.0 -ini_cen_cool3_2 = 10.0 -ini_cen_cool3_3 = 10.0 -ini_cen_cool3_4 = 10.0 -ini_cen_cool3_5 = 10.0 -ini_cen_hot_1 = 0.25 -ini_cen_hot_2 = 0.25 -ini_cen_hot_3 = 0.25 -ini_cen_hot_4 = 0.25 -ini_cen_hot_5 = 0.25 -iniseed = 42 -init_cool2 = 0.001 -init_cool3 = 0.05 -initiosteps = 500 -init_rigid = 0.001 +iniseed = 917 int_10_10 = 1.0 int_10_11 = 1.0 int_10_12 = 1.0 @@ -1072,17 +886,11 @@ int_9_6 = "N.A." int_9_7 = "N.A." int_9_8 = "N.A." int_9_9 = 1.0 -inter_rigid = 1.0 -kcont = 1.0 keepwater = false +kcont = 1.0 kncs = 1.0 -krg_cool1 = 100.0 -krg_cool2 = 100.0 -krg_cool3 = 100.0 -krg_hot = 100.0 ksurf = 1.0 ksym = 10.0 -kzres = 10.0 ncs_end1_1 = "" ncs_end1_2 = "" ncs_end1_3 = "" @@ -1156,168 +964,35 @@ nseg_6 = -1 nseg_7 = -1 nseg_8 = -1 nseg_9 = -1 -ntrials = 5 numc2sym = 0 numc3sym = 0 numc4sym = 0 numc5sym = 0 numc6sym = 0 -numdani = 0 -numncs = 0 -numpcs = 0 -numrdc = 0 nums3sym = 0 -numzres = 0 -nx = 32 -ny = 32 -nz = 32 +numncs = 0 par_nonbonded = "OPLSX" -pcs_choice_10 = "NO" -pcs_choice_1 = "NO" -pcs_choice_2 = "NO" -pcs_choice_3 = "NO" -pcs_choice_4 = "NO" -pcs_choice_5 = "NO" -pcs_choice_6 = "NO" -pcs_choice_7 = "NO" -pcs_choice_8 = "NO" -pcs_choice_9 = "NO" -pcs_cool1_10 = 100.0 -pcs_cool1_1 = 100.0 -pcs_cool1_2 = 100.0 -pcs_cool1_3 = 100.0 -pcs_cool1_4 = 100.0 -pcs_cool1_5 = 100.0 -pcs_cool1_6 = 100.0 -pcs_cool1_7 = 100.0 -pcs_cool1_8 = 100.0 -pcs_cool1_9 = 100.0 -pcs_cool2_10 = 100.0 -pcs_cool2_1 = 100.0 -pcs_cool2_2 = 100.0 -pcs_cool2_3 = 100.0 -pcs_cool2_4 = 100.0 -pcs_cool2_5 = 100.0 -pcs_cool2_6 = 100.0 -pcs_cool2_7 = 100.0 -pcs_cool2_8 = 100.0 -pcs_cool2_9 = 100.0 -pcs_cool3_10 = 100.0 -pcs_cool3_1 = 100.0 -pcs_cool3_2 = 100.0 -pcs_cool3_3 = 100.0 -pcs_cool3_4 = 100.0 -pcs_cool3_5 = 100.0 -pcs_cool3_6 = 100.0 -pcs_cool3_7 = 100.0 -pcs_cool3_8 = 100.0 -pcs_cool3_9 = 100.0 -pcs_d_10 = 10000 -pcs_d_1 = 10000 -pcs_d_2 = 10000 -pcs_d_3 = 10000 -pcs_d_4 = 10000 -pcs_d_5 = 10000 -pcs_d_6 = 10000 -pcs_d_7 = 10000 -pcs_d_8 = 10000 -pcs_d_9 = 10000 -pcs_firstIt_1 = 0 -pcs_firstIt_10 = 0 -pcs_firstIt_2 = 0 -pcs_firstIt_3 = 0 -pcs_firstIt_4 = 0 -pcs_firstIt_5 = 0 -pcs_firstIt_6 = 0 -pcs_firstIt_7 = 0 -pcs_firstIt_8 = 0 -pcs_firstIt_9 = 0 -pcs_hot_10 = 100.0 -pcs_hot_1 = 100.0 -pcs_hot_2 = 100.0 -pcs_hot_3 = 100.0 -pcs_hot_4 = 100.0 -pcs_hot_5 = 100.0 -pcs_hot_6 = 100.0 -pcs_hot_7 = 100.0 -pcs_hot_8 = 100.0 -pcs_hot_9 = 100.0 -pcs_lastIt_10 = 2 -pcs_lastIt_1 = 2 -pcs_lastIt_2 = 2 -pcs_lastIt_3 = 2 -pcs_lastIt_4 = 2 -pcs_lastIt_5 = 2 -pcs_lastIt_6 = 2 -pcs_lastIt_7 = 2 -pcs_lastIt_8 = 2 -pcs_lastIt_9 = 2 -pcs_r_10 = 1000 -pcs_r_1 = 1000 -pcs_r_2 = 1000 -pcs_r_3 = 1000 -pcs_r_4 = 1000 -pcs_r_5 = 1000 -pcs_r_6 = 1000 -pcs_r_7 = 1000 -pcs_r_8 = 1000 -pcs_r_9 = 1000 +prot_segid_1 = "A" +prot_segid_2 = "B" +prot_segid_3 = "C" +prot_segid_4 = "D" +prot_segid_5 = "E" +prot_segid_6 = "F" +prot_segid_7 = "G" +prot_segid_8 = "H" +prot_segid_9 = "I" +prot_segid_10 = "J" +prot_segid_11 = "K" +prot_segid_12 = "L" +prot_segid_13 = "M" +prot_segid_14 = "N" +prot_segid_15 = "O" +prot_segid_16 = "P" +prot_segid_17 = "Q" +prot_segid_18 = "R" +prot_segid_19 = "S" +prot_segid_20 = "T" ranair = false -randangle = 6 -randorien = true -rdc_choice_1 = "NO" -rdc_choice_2 = "NO" -rdc_choice_3 = "NO" -rdc_choice_4 = "NO" -rdc_choice_5 = "NO" -rdc_cool1_1 = 0.02 -rdc_cool1_2 = 0.2 -rdc_cool1_3 = 0.2 -rdc_cool1_4 = 1.0 -rdc_cool1_5 = 1.0 -rdc_cool2_1 = 0.2 -rdc_cool2_2 = 1.0 -rdc_cool2_3 = 1.0 -rdc_cool2_4 = 1.0 -rdc_cool2_5 = 1.0 -rdc_cool3_1 = 0.2 -rdc_cool3_2 = 1.0 -rdc_cool3_3 = 1.0 -rdc_cool3_4 = 1.0 -rdc_cool3_5 = 1.0 -rdc_d_1 = -11.49 -rdc_d_2 = 8.0 -rdc_d_3 = 8.0 -rdc_d_4 = 8.0 -rdc_d_5 = 8.0 -rdc_firstIt_1 = 2 -rdc_firstIt_2 = 0 -rdc_firstIt_3 = 1 -rdc_firstIt_4 = 0 -rdc_firstIt_5 = 0 -rdc_hot_1 = 0.001 -rdc_hot_2 = 0.01 -rdc_hot_3 = 0.01 -rdc_hot_4 = 0.1 -rdc_hot_5 = 0.1 -rdc_lastIt_1 = 2 -rdc_lastIt_2 = 1 -rdc_lastIt_3 = 1 -rdc_lastIt_4 = 2 -rdc_lastIt_5 = 2 -rdc_r_1 = 0.057 -rdc_r_2 = 0.4 -rdc_r_3 = 0.4 -rdc_r_4 = 0.4 -rdc_r_5 = 0.4 -rebuildcplx = false -rgrest = false -rgsele = "all" -rgtarg = 17.78 -rigidmini = true -rigidtrans = true -rotate180_it1 = false -runana = "cluster" s3sym_end1_1 = "" s3sym_end1_2 = "" s3sym_end1_3 = "" @@ -1354,10 +1029,26 @@ s3sym_sta3_1 = "" s3sym_sta3_2 = "" s3sym_sta3_3 = "" s3sym_sta3_4 = "" -skip_struc = 0 -solvate_method = "db" -solvent = "water" -solvshell = false +shape_1 = false +shape_2 = false +shape_3 = false +shape_4 = false +shape_5 = false +shape_6 = false +shape_7 = false +shape_8 = false +shape_9 = false +shape_10 = false +shape_11 = false +shape_12 = false +shape_13 = false +shape_14 = false +shape_15 = false +shape_16 = false +shape_17 = false +shape_18 = false +shape_19 = false +shape_20 = false ssdihed = "none" start_fle_10_1 = "" start_fle_10_2 = "" @@ -1659,212 +1350,28 @@ start_seg_9_6 = "" start_seg_9_7 = "" start_seg_9_8 = "" start_seg_9_9 = "" -structures_0 = 1000 -structures_1 = 200 surfrest = false sym_on = false -tadfactor = 8 -tadfinal1_t = 500 -tadfinal2_t = 50 -tadfinal3_t = 50 -tadhigh_t = 2000 -tadinit1_t = 2000 -tadinit2_t = 1000 -tadinit3_t = 1000 timestep = 0.002 -transwater = true -unamb_cool1 = 10 -unamb_cool2 = 50 -unamb_cool3 = 50 -unamb_firstit = 0 -unamb_hot = 10 -unamb_lastit = 2 -water_analysis = false +unamb_scale = 50 watercoolsteps = 500 -waterdock = false -waterensemble = 1 waterheatsteps = 100 -water_randfrac = 0.0 -waterrefine = 200 -water_restraint_cutoff = 5.0 -water_restraint_initial = 5.0 -water_restraint_scale = 25.0 watersteps = 1250 -water_surfcutoff = 8.0 -water_tokeep = 0.50 -w_air_2 = 0.1 -w_bsa_0 = -0.01 -w_bsa_1 = -0.01 -w_bsa_2 = 0.0 -w_cdih_0 = 0.0 -w_cdih_1 = 0.0 -w_cdih_2 = 0.0 -w_dani_0 = 0.01 -w_dani_1 = 0.1 -w_dani_2 = 0.1 -w_deint_0 = 0.0 -w_deint_1 = 0.0 -w_deint_2 = 0.0 -w_desolv_0 = 1.0 -w_desolv_1 = 1.0 -w_desolv_2 = 1.0 -w_dist_0 = 0.01 -w_dist_1 = 0.1 -w_dist_2 = 0.1 -w_elec_0 = 1.0 -w_elec_1 = 1.0 -w_elec_2 = 0.2 -w_lcc_0 = -400.0 -w_lcc_1 = -10000.0 -w_lcc_2 = -10000.0 -w_rg_0 = 0.1 -w_rg_1 = 1.0 -w_rg_2 = 1.0 -w_sani_0 = 0.1 -w_sani_1 = 0.1 -w_sani_2 = 0.1 -w_sym_0 = 0.1 -w_sym_1 = 0.1 -w_sym_2 = 0.1 -w_vdw_0 = 0.01 -w_vdw_1 = 1.0 -w_vdw_2 = 1.0 -w_vean_0 = 0.1 -w_vean_1 = 0.1 -w_vean_2 = 0.1 -w_xpcs_0 = 0.1 -w_xpcs_1 = 0.1 -w_xpcs_2 = 0.1 -w_xrdc_0 = 0.1 -w_xrdc_1 = 0.1 -w_xrdc_2 = 0.1 -w_zres_0 = 0.1 -w_zres_1 = 0.1 -w_zres_2 = 0.1 -xcom_10 = 0.0 -xcom_11 = 0.0 -xcom_1 = 12.3 -xcom_12 = 0.0 -xcom_13 = 0.0 -xcom_14 = 0.0 -xcom_15 = 0.0 -xcom_16 = 0.0 -xcom_17 = 0.0 -xcom_18 = 0.0 -xcom_19 = 0.0 -xcom_20 = 0.0 -xcom_2 = 12.7 -xcom_3 = 0.0 -xcom_4 = 0.0 -xcom_5 = 0.0 -xcom_6 = 0.0 -xcom_7 = 0.0 -xcom_8 = 0.0 -xcom_9 = 0.0 -xlength = 80.0 -ycom_10 = 0.0 -ycom_1 = 0.8 -ycom_11 = 0.0 -ycom_12 = 0.0 -ycom_13 = 0.0 -ycom_14 = 0.0 -ycom_15 = 0.0 -ycom_16 = 0.0 -ycom_17 = 0.0 -ycom_18 = 0.0 -ycom_19 = 0.0 -ycom_20 = 0.0 -ycom_2 = -3.4 -ycom_3 = 0.0 -ycom_4 = 0.0 -ycom_5 = 0.0 -ycom_6 = 0.0 -ycom_7 = 0.0 -ycom_8 = 0.0 -ycom_9 = 0.0 -ylength = 80.0 -zcom_10 = 0.0 -zcom_11 = 0.0 -zcom_12 = 0.0 -zcom_13 = 0.0 -zcom_14 = 0.0 -zcom_15 = 0.0 -zcom_16 = 0.0 -zcom_17 = 0.0 -zcom_18 = 0.0 -zcom_19 = 0.0 -zcom_1 = 9.2 -zcom_20 = 0.0 -zcom_2 = 29.7 -zcom_3 = 0.0 -zcom_4 = 0.0 -zcom_5 = 0.0 -zcom_6 = 0.0 -zcom_7 = 0.0 -zcom_8 = 0.0 -zcom_9 = 0.0 -zlength = 80.0 -zres_end_1 = "" -zres_end_10 = "" -zres_end_2 = "" -zres_end_3 = "" -zres_end_4 = "" -zres_end_5 = "" -zres_end_6 = "" -zres_end_7 = "" -zres_end_8 = "" -zres_end_9 = "" -zresmax = 0.0 -zresmin = 0.0 -zres_on = false -zres_seg_1 = "" -zres_seg_10 = "" -zres_seg_2 = "" -zres_seg_3 = "" -zres_seg_4 = "" -zres_seg_5 = "" -zres_seg_6 = "" -zres_seg_7 = "" -zres_seg_8 = "" -zres_seg_9 = "" -zres_sta_1 = "" -zres_sta_10 = "" -zres_sta_2 = "" -zres_sta_3 = "" -zres_sta_4 = "" -zres_sta_5 = "" -zres_sta_6 = "" -zres_sta_7 = "" -zres_sta_8 = "" -zres_sta_9 = "" -zres_type_1 = "" -zres_type_10 = "" -zres_type_2 = "" -zres_type_3 = "" -zres_type_4 = "" -zres_type_5 = "" -zres_type_6 = "" -zres_type_7 = "" -zres_type_8 = "" -zres_type_9 = "" -air_scaling = false -tot_unamb = 25 -tot_amb = 0 -mrswi_hot = 0.5 -mrswi_cool1 = 0.5 -mrswi_cool2 = 0.5 -mrswi_cool3 = 0.5 -rswi_hot = 0.5 -rswi_cool1 = 0.5 -rswi_cool2 = 0.5 -rswi_cool3 = 0.5 -masy_hot = -1.0 -masy_cool1 = -1.0 -masy_cool2 = -0.1 -masy_cool3 = -0.1 -asy_hot = 1.0 -asy_cool1 = 1.0 -asy_cool2 = 0.1 -asy_cool3 = 0.1 -delenph = true +w_air = 0.1 +w_bsa = 0.0 +w_cdih = 0.0 +w_dani = 0.1 +w_deint = 0.0 +w_desolv = 1.0 +w_dist = 0.1 +w_elec = 0.2 +w_lcc = -10000.0 +w_rg = 1.0 +w_sani = 0.1 +w_sym = 0.1 +w_vdw = 1.0 +w_vean = 0.1 +w_xpcs = 0.1 +w_xrdc = 0.1 +w_zres = 0.1 dihedflag = true diff --git a/src/haddock/modules/refinement/flexref/cns/calc_free-ene.cns b/src/haddock/modules/refinement/flexref/cns/calc_free-ene.cns index a764489da..0466f939b 100644 --- a/src/haddock/modules/refinement/flexref/cns/calc_free-ene.cns +++ b/src/haddock/modules/refinement/flexref/cns/calc_free-ene.cns @@ -10,10 +10,10 @@ ! * as part of this package. * ! *********************************************************************** ! -@RUN:scale_intra_only.cns +@MODULE:scale_intra_only.cns evaluate ($eintfree = 0.0) -@RUN:flex_segment_back.cns +@MODULE:flex_segment_back.cns fix sele=(((attr store5 = 0) or resn ANI or resn DAN or resn XAN or resn SHA) and not name H* and not (resn WAT or resn HOH or resn TIP*)) end minimize powell nstep=100 drop=10.0 nprint=25 end diff --git a/src/haddock/modules/refinement/flexref/cns/flex_segment_back.cns b/src/haddock/modules/refinement/flexref/cns/flex_segment_back.cns index 4c4a9c929..b38f19f54 100644 --- a/src/haddock/modules/refinement/flexref/cns/flex_segment_back.cns +++ b/src/haddock/modules/refinement/flexref/cns/flex_segment_back.cns @@ -25,7 +25,7 @@ while ($nchain1 < $data.ncomponents) loop nloop1 else if ($nseg_$nchain1 < 0) then display AUTOMATIC DEFINITION OF FLEXIBLE SEGMENTS BASED ON INTERMOLECULAR PROXIMITY FOR MOLECULE $nchain1 - inline @RUN:flexauto-neighbors.cns + inline @MODULE:flexauto-neighbors.cns else display FLEXIBLE SIDE-CHAINS SEGMENTS for molecule $nchain1 while ($nf < $nseg_$nchain1) loop Xflex diff --git a/src/haddock/modules/refinement/flexref/cns/flex_segment_side.cns b/src/haddock/modules/refinement/flexref/cns/flex_segment_side.cns index eae95d3bb..962c4fb04 100644 --- a/src/haddock/modules/refinement/flexref/cns/flex_segment_side.cns +++ b/src/haddock/modules/refinement/flexref/cns/flex_segment_side.cns @@ -24,7 +24,7 @@ while ($nchain1 < $data.ncomponents) loop nloop1 else if ($nseg_$nchain1 < 0) then display AUTOMATIC DEFINITION OF FLEXIBLE SEGMENTS BASED ON INTERMOLECULAR PROXIMITY FOR MOLECULE $nchain1 - inline @RUN:flexauto-neighbors.cns + inline @MODULE:flexauto-neighbors.cns do (store5 = 0) (name CA or name BB or name C or name N or name O) else display FLEXIBLE SIDE-CHAINS SEGMENTS for molecule $nchain1 diff --git a/src/haddock/modules/refinement/flexref/cns/flexref.cns b/src/haddock/modules/refinement/flexref/cns/flexref.cns index 4bcac9d24..4b4208bb0 100644 --- a/src/haddock/modules/refinement/flexref/cns/flexref.cns +++ b/src/haddock/modules/refinement/flexref/cns/flexref.cns @@ -336,7 +336,7 @@ evaluate ($whichMD="torsion") {* Read paramters and set various force field related variables *} -@RUN:read_param.cns +@MODULE:read_param.cns parameter bond (resn WAT ) (resn WAT ) 1000 TOKEN @@ -410,7 +410,7 @@ set seed $seed end {* Read the distance restraints ================================ *} set message=normal echo=on end -inline @RUN:read_data.cns +inline @MODULE:read_data.cns ! random removal of restaints if ($Data.noecv eq true) then @@ -438,7 +438,7 @@ if ($NUMNOE = 0) then if ($Data.surfrest eq FALSE) then if ($Data.cmrest eq FALSE) then if ($Data.ranair eq FALSE) then - evaluate ($errfile = "RUN:WARNING") + evaluate ($errfile = "MODDIR:WARNING") fileexist $errfile end if ($result eq false) then set display=$errfile end @@ -482,7 +482,7 @@ if ($Data.ranair eq true) then nrestraints = 100000 ! allocate space for NOEs ceiling 1000 end - @RUN:contactairs.cns + @MODULE:contactairs.cns !Read back in hbond data fileexist $hbond_fname end @@ -510,41 +510,44 @@ end if {* set the energy flags ======================================================== *} -inline @RUN:setflags.cns +inline @MODULE:setflags.cns {* Check for other restraints ================================================== *} -@RUN:symmultimer.cns +@MODULE:symmultimer.cns if ($Data.cmrest eq true ) then - @RUN:cm-restraints.cns + @MODULE:cm-restraints.cns end if ! use contact airs rather than surface restraints at it1 if ($Data.surfrest eq true ) then - @RUN:contactairs.cns + @MODULE:contactairs.cns end if if ($Data.dnarest eq true ) then - @@$dna_rest_file + fileexist $dna_rest_fname end + if ($result eq true) then + @@$dna_rest_fname + end if end if if ($Data.ssdihed eq all ) then - @@$protein_ss_rest_all + inline @MODULE:protein-ss-restraints-all.cns end if if ($Data.ssdihed eq alpha ) then - @@$protein_ss_restraints_alpha + inline @MODULE:protein-ss-restraints-alpha.cns end if if ($Data.ssdihed eq alphabeta ) then - @@$protein_ss_restraints_alpha_beta + inline @MODULE:protein-ss-restraints-alpha-beta.cns end if {* Check for the presence of ions and add distance restraints / covalent bond == *} -@RUN:restrain-ions.cns -@RUN:covalions.cns +@MODULE:restrain-ions.cns +@MODULE:covalions.cns {* Check first for failed structures =========================================== *} @@ -575,7 +578,7 @@ energy end fix sele=(resn SHA) end ! define flexible interface -@RUN:flex_segment_back.cns +@MODULE:flex_segment_back.cns fix sele=((attr store5 = 0 or name OO or resn SHA) and not name H* and not (resn WAT or resn HOH or resn TIP*)) end ! energy minimization @@ -599,10 +602,10 @@ if ($failure eq false) then if ($SaProtocol.initiosteps > 0) then evaluate ($nfletot = 150) - inline @RUN:flex_segment.cns - @RUN:torsiontop.cns + inline @MODULE:flex_segment.cns + @MODULE:torsiontop.cns eval ($torsiondone = true) - @RUN:sa_ltad_hightemp.cns + @MODULE:sa_ltad_hightemp.cns end if {* Stage 2 ======================================= rigid body first slow cooling *} @@ -610,12 +613,12 @@ if ($failure eq false) then if ($SaProtocol.cool1_steps > 0) then if ($torsiondone ne true) then evaluate ($nfletot = 150) - inline @RUN:flex_segment.cns - @RUN:torsiontop.cns + inline @MODULE:flex_segment.cns + @MODULE:torsiontop.cns eval ($torsiondone = true) end if evaluate ($SaProtocol.tadfactor = 4) - @RUN:sa_ltad_cool1.cns + @MODULE:sa_ltad_cool1.cns end if {* Stage 3 ======================================= second slow cooling *} @@ -626,11 +629,11 @@ if ($failure eq false) then dyna tors topo reset end end end if evaluate ($nfletot = 150) - inline @RUN:flex_segment_side.cns - @RUN:torsiontop.cns + inline @MODULE:flex_segment_side.cns + @MODULE:torsiontop.cns eval ($torsiondone = true) evaluate ($SaProtocol.tadfactor = 1) - @RUN:sa_ltad_cool2.cns + @MODULE:sa_ltad_cool2.cns end if {* Stage 4 ============================================ third slow cooling *} @@ -641,11 +644,11 @@ if ($failure eq false) then dyna tors topo reset end end end if evaluate ($nfletot = 150) - inline @RUN:flex_segment_back.cns - @RUN:torsiontop.cns + inline @MODULE:flex_segment_back.cns + @MODULE:torsiontop.cns eval ($torsiondone = true) evaluate ($SaProtocol.tadfactor = 1) - @RUN:sa_ltad_cool3.cns + @MODULE:sa_ltad_cool3.cns end if end if @@ -653,7 +656,7 @@ end if {* Stage 5 =========================== final minimization *} ! define flexible segments and fix the remaining of the structure -@RUN:flex_segment_back.cns +@MODULE:flex_segment_back.cns fix sele=((attr store5 = 0 or name OO or resn SHA) and not name H* and not (resn WAT or resn HOH or resn TIP* or resn XAN)) end ! energy minimization @@ -691,7 +694,7 @@ else parameter nbonds eps=$Data.epsilon cdie end end end if parameter nbonds ? end end -inline @RUN:calc_free-ene.cns +inline @MODULE:calc_free-ene.cns fix sele=(not all) end @@ -706,7 +709,7 @@ evaluate ($kinter = 1.0) flag include bond angle dihe impr vdw end energy end -@RUN:scale_intra_only.cns +@MODULE:scale_intra_only.cns evaluate ($elec = 0.0) evaluate ($eintcplx = 0.0) @@ -724,9 +727,9 @@ evaluate ($cdih=0.0) flag incl noe cdih end if ($Data.ncomponents > 1) then evaluate ($kinter = 1.0) - @RUN:scale_inter_final.cns + @MODULE:scale_inter_final.cns else - @RUN:scale_intra_only.cns + @MODULE:scale_intra_only.cns end if noe @@ -745,7 +748,7 @@ evaluate ($zhar = 0.0) if ($Data.flags.sym eq true) then ! calculatee first the symmetry energy noe reset nres= 1200000 end - @RUN:symmultimer.cns + @MODULE:symmultimer.cns noe scale symm $Data.ksym end @@ -761,7 +764,7 @@ if ($Data.flags.sym eq true) then noe reset end set message=normal echo=on end !read back all the distance restraints: - @@RUN:read_noes.cns + @@MODULE:read_noes.cns end if print threshold=0.3 noe @@ -784,7 +787,7 @@ evaluate ($etot = $ener - $noe) evaluate ($noe = $eair) evaluate ($etot = $etot + $noe) -inline @RUN:print_coorheader.cns +inline @MODULE:print_coorheader.cns {* determine whether the final models should be reoriented along their principal *} diff --git a/src/haddock/modules/refinement/flexref/cns/print_coorheader.cns b/src/haddock/modules/refinement/flexref/cns/print_coorheader.cns index 236837b20..c06000b73 100644 --- a/src/haddock/modules/refinement/flexref/cns/print_coorheader.cns +++ b/src/haddock/modules/refinement/flexref/cns/print_coorheader.cns @@ -120,7 +120,7 @@ if ($Data.flags.dani eq TRUE) then end if {====>} {* define ASA-based solvation parameters *} -inline @RUN:def_solv_param.cns +inline @MODULE:def_solv_param.cns {====>} {* buried surface area and desolvation*} evaluate ($nchain1 = 0) diff --git a/src/haddock/modules/refinement/flexref/cns/read_param.cns b/src/haddock/modules/refinement/flexref/cns/read_param.cns index 5a64b7b9a..dadd09ba3 100644 --- a/src/haddock/modules/refinement/flexref/cns/read_param.cns +++ b/src/haddock/modules/refinement/flexref/cns/read_param.cns @@ -10,31 +10,31 @@ ! *********************************************************************** {* protein parameter file *} -eval ($prot_parameter_infile="RUN:toppar/protein-allhdg5-4.param") +eval ($prot_parameter_infile="TOPPAR:protein-allhdg5-4.param") {* nucleic acid parameter file *} -eval ($nucl_parameter_infile="RUN:toppar/dna-rna-allatom-hj-opls-1.3.param") +eval ($nucl_parameter_infile="TOPPAR:dna-rna-allatom-hj-opls-1.3.param") {* carbohydrate parameter file *} -eval ($carbo_parameter_infile="RUN:toppar/carbohydrate.param") +eval ($carbo_parameter_infile="TOPPAR:carbohydrate.param") {* solvent parameter file *} -eval ($solv_parameter_infile="RUN:toppar/water-allhdg5-4.param") +eval ($solv_parameter_infile="TOPPAR:water-allhdg5-4.param") {* ligand parameter file *} -eval ($cofac_parameter_infile="RUN:toppar/ligand.param") +eval ($cofac_parameter_infile="TOPPAR:ligand.param") {* fragment probes parameter file *} -eval ($ligands_parameter_infile="RUN:toppar/fragment_probes.param") +eval ($ligands_parameter_infile="TOPPAR:fragment_probes.param") {* ion parameter file *} -eval ($ion_parameter_infile="RUN:toppar/ion.param") +eval ($ion_parameter_infile="TOPPAR:ion.param") {* heme parameter file *} -eval ($heme_parameter_infile="RUN:toppar/hemes-allhdg.param") +eval ($heme_parameter_infile="TOPPAR:hemes-allhdg.param") {* shape parameter file *} -eval ($shape_parameter_infile="RUN:toppar/shape.param") +eval ($shape_parameter_infile="TOPPAR:shape.param") parameter @@$prot_parameter_infile diff --git a/src/haddock/modules/refinement/flexref/cns/sa_ltad_cool1.cns b/src/haddock/modules/refinement/flexref/cns/sa_ltad_cool1.cns index 7a075ff57..dd81bf1a1 100644 --- a/src/haddock/modules/refinement/flexref/cns/sa_ltad_cool1.cns +++ b/src/haddock/modules/refinement/flexref/cns/sa_ltad_cool1.cns @@ -107,7 +107,7 @@ while ($i_cool < $ncycle) loop cool end !scale intermolecular interactions - inline @RUN:scale_inter.cns + inline @MODULE:scale_inter.cns evaluate ($kinter = $kinter + $interstep) dyna tors diff --git a/src/haddock/modules/refinement/flexref/cns/sa_ltad_cool2.cns b/src/haddock/modules/refinement/flexref/cns/sa_ltad_cool2.cns index fb09911ae..df65c4512 100644 --- a/src/haddock/modules/refinement/flexref/cns/sa_ltad_cool2.cns +++ b/src/haddock/modules/refinement/flexref/cns/sa_ltad_cool2.cns @@ -107,7 +107,7 @@ while ($i_cool < $ncycle) loop cool end !scale intermolecular interactions: - inline @RUN:scale_inter.cns + inline @MODULE:scale_inter.cns evaluate ($kinter = $kinter + $interstep) dyna tors diff --git a/src/haddock/modules/refinement/flexref/cns/sa_ltad_cool3.cns b/src/haddock/modules/refinement/flexref/cns/sa_ltad_cool3.cns index 9df14d746..e43b7c4b4 100644 --- a/src/haddock/modules/refinement/flexref/cns/sa_ltad_cool3.cns +++ b/src/haddock/modules/refinement/flexref/cns/sa_ltad_cool3.cns @@ -105,7 +105,7 @@ while ($i_cool < $ncycle) loop cool end !scale intermolecular interactions: - inline @RUN:scale_inter.cns + inline @MODULE:scale_inter.cns evaluate ($kinter = $kinter + $interstep) dyna tors diff --git a/src/haddock/modules/refinement/flexref/cns/sa_ltad_hightemp.cns b/src/haddock/modules/refinement/flexref/cns/sa_ltad_hightemp.cns index e81d9961b..b16a35d3e 100644 --- a/src/haddock/modules/refinement/flexref/cns/sa_ltad_hightemp.cns +++ b/src/haddock/modules/refinement/flexref/cns/sa_ltad_hightemp.cns @@ -45,7 +45,7 @@ restraints dihedral scale $Data.dihedrals_hot end evaluate ($reassign = TRUE) if ($Data.scaling eq TRUE) then - inline @RUN:set_noe_scale.cns + inline @MODULE:set_noe_scale.cns end if noe @@ -55,7 +55,7 @@ noe end evaluate ($kinter = $SaProtocol.inter_init_rigid) -inline @RUN:scale_inter.cns +inline @MODULE:scale_inter.cns dyna tors reassign $reassign diff --git a/src/haddock/modules/refinement/flexref/cns/toppar/ion.param b/src/haddock/modules/refinement/flexref/cns/toppar/ion.param deleted file mode 100644 index 1bd6acafd..000000000 --- a/src/haddock/modules/refinement/flexref/cns/toppar/ion.param +++ /dev/null @@ -1,122 +0,0 @@ -remarks file toppar/ion.param -remarks nonbonded parameters for common ions -remarks new parameters derived from literature for single atom species -remarks PDA 02/09/99 - -set echo=off end - -! checkversion 1.1 - -BOND OLF SLF 1480.000 1.475 -BOND OHF PHF 1489.209 1.485 -BOND OWF W 1489.209 1.730 - -ANGLE OLF SLF OLF 337.400 109.400 -ANGLE OHF PHF OHF 1337.074 119.600 -ANGLE OWF W OWF 1337.074 119.600 - -! eps sigma eps(1:4) sigma(1:4) -! (kcal/mol) (A) (kcal/mol) (A) -! -------------------------------------- - -{- neutral radii -} -{- from: Teatum, Gschneider & Waber. (1960) Compilation of calculated data - useful in predicting metallurgical behaviour of the elements in - binary alloy systems, LE-2345, Los Alamos Scientific Laboratory -} - -NONBonded LI 0.01 2.783 0.01 2.783 -NONBonded F 0.01 2.619 0.01 2.619 -NONBonded NA 0.01 3.405 0.01 3.405 -NONBonded MG 0.01 2.854 0.01 2.854 -NONBonded AL 0.01 2.552 0.01 2.552 -NONBonded CL 0.01 3.118 0.01 3.118 -NONBonded K 0.01 4.234 0.01 4.234 -NONBonded AR 0.01 3.200 0.01 3.200 -NONBonded CA 0.01 3.517 0.01 3.517 -NONBonded V 0.01 2.398 0.01 2.398 -NONBonded CR 0.01 2.284 0.01 2.284 -NONBonded MN 0.01 2.252 0.01 2.252 -NONBonded FE 0.01 2.270 0.01 2.270 -NONBonded NI 0.01 2.220 0.01 2.220 -NONBonded CO 0.01 2.231 0.01 2.231 -NONBonded CU 0.01 2.277 0.01 2.277 -NONBonded ZN 0.01 2.484 0.01 2.484 -NONBonded AS 0.01 3.296 0.01 3.296 -NONBonded BR 0.01 3.296 0.01 3.296 -NONBonded KR 0.01 3.400 0.01 3.400 -NONBonded SR 0.01 3.833 0.01 3.833 -NONBonded MO 0.01 2.495 0.01 2.495 -NONBonded AG 0.01 2.575 0.01 2.575 -NONBonded CD 0.01 2.794 0.01 2.794 -NONBonded I 0.01 3.528 0.01 3.528 -NONBonded XE 0.01 3.564 0.01 3.564 -NONBonded CS 0.01 4.866 0.01 4.866 -NONBonded HO 0.01 3.147 0.01 3.147 -NONBonded YB 0.01 3.100 0.01 3.100 -NONBonded OS 0.01 2.411 0.01 2.411 -NONBonded IR 0.01 2.418 0.01 2.418 -NONBonded PT 0.01 2.471 0.01 2.471 -NONBonded AU 0.01 2.569 0.01 2.569 -NONBonded HG 0.01 2.803 0.01 2.803 -NONBonded PB 0.01 3.118 0.01 3.118 -NONBonded U 0.01 2.780 0.01 2.780 - -{- ionic radii -} -{- from: Shannon (1976) Revised effective ionic radii in halides and - chalcogenides, Acta Cryst. A32, 751. -} - -NONBonded LI+1 0.01 1.604 0.01 1.604 -NONBonded F-1 0.01 2.120 0.01 2.120 -NONBonded NA+1 0.01 2.067 0.01 2.067 -NONBonded MG+2 0.01 1.532 0.01 1.532 -NONBonded AL+3 0.01 1.203 0.01 1.203 -NONBonded CL-1 0.01 2.976 0.01 2.976 -NONBonded K+1 0.01 2.708 0.01 2.708 -NONBonded CA+2 0.41 2.440 0.41 2.440 ! added 13-06-2012 AB -!NONBonded CA+2 0.01 2.031 0.01 2.031 -NONBonded V+2 0.01 1.657 0.01 1.657 -NONBonded V+3 0.01 1.390 0.01 1.390 -NONBonded CR+2 0.01 1.550 0.01 1.550 -NONBonded CR+3 0.01 1.345 0.01 1.345 -NONBonded MN+2 0.01 1.443 0.01 1.443 -NONBonded MN+3 0.01 1.283 0.01 1.283 -NONBonded FE+2 0.01 1.336 0.01 1.336 -NONBonded FE+3 0.01 1.229 0.01 1.229 -NONBonded NI+2 0.01 1.479 0.01 1.479 -NONBonded CO+2 0.01 1.408 0.01 1.408 -NONBonded CO+3 0.01 1.221 0.01 1.221 -NONBonded CU+1 0.01 1.621 0.01 1.621 -NONBonded CU+2 0.01 1.550 0.01 1.550 -NONBonded ZN+2 0.01 1.568 0.01 1.568 -NONBonded BR-1 0.01 3.243 0.01 3.243 -NONBonded SR+2 0.01 2.352 0.01 2.352 -NONBonded MO+3 0.01 1.479 0.01 1.479 -NONBonded AG+1 0.01 2.299 0.01 2.299 -NONBonded CD+2 0.01 1.942 0.01 1.942 -NONBonded I-1 0.01 3.671 0.01 3.671 -NONBonded CS+1 0.01 3.225 0.01 3.225 -NONBonded HO+3 0.01 1.855 0.01 1.855 -NONBonded YB+2 0.01 2.067 0.01 2.067 -NONBonded YB+3 0.01 1.796 0.01 1.796 -NONBonded OS+4 0.01 1.372 0.01 1.372 -NONBonded IR+3 0.01 1.461 0.01 1.461 -NONBonded PT+2 0.01 1.675 0.01 1.675 -NONBonded AU+1 0.01 2.691 0.01 2.691 -NONBonded AU+3 0.01 1.764 0.01 1.764 -NONBonded HG+1 0.01 2.370 0.01 2.370 -NONBonded HG+2 0.01 2.067 0.01 2.067 -NONBonded PB+2 0.01 2.370 0.01 2.370 -NONBonded U+3 0.01 2.076 0.01 2.076 -NONBonded U+4 0.01 1.835 0.01 1.835 - -{- multi-atom species -} -{- source of parameters unknown, therefore possibly in error -} - -NONBonded SLF 0.01 3.368 0.01 3.368 -NONBonded OLF 0.01 2.851 0.01 2.851 -NONBonded PHF 0.01 3.385 0.01 3.385 -NONBonded OHF 0.01 2.729 0.01 2.729 -NONBonded W 0.01 2.305 0.01 2.305 -NONBonded OWF 0.01 2.729 0.01 2.729 - -set echo=on end diff --git a/src/haddock/modules/refinement/flexref/cns/toppar/ligand.param b/src/haddock/modules/refinement/flexref/cns/toppar/ligand.param deleted file mode 100644 index db6b34443..000000000 --- a/src/haddock/modules/refinement/flexref/cns/toppar/ligand.param +++ /dev/null @@ -1 +0,0 @@ -! Put in this file your ligand parameters if needed diff --git a/src/haddock/modules/refinement/flexref/cns/toppar/water-allhdg5-4.param b/src/haddock/modules/refinement/flexref/cns/toppar/water-allhdg5-4.param deleted file mode 100644 index 3cc94ceda..000000000 --- a/src/haddock/modules/refinement/flexref/cns/toppar/water-allhdg5-4.param +++ /dev/null @@ -1,39 +0,0 @@ -remarks file toppar/water-allhdg5-4.param -remarks -remarks PARAM19.SOL (solvent parameters) -remarks =========== -remarks available: TIPS3P and DMSO model - -set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) -set message=off echo=off end - -checkversion 1.3 - -{* TIP3P model *} -{* =========== *} -BOND HT OT 450.0 0.9572 ! from TIPS3P geometry ( SHAKE w/PARAm) -BOND HT HT 0.0 1.5139 ! from TIPS3P geometry ( SHAKE w/PARAm) -ANGLE HT OT HT 55.0 104.52 ! FROM TIPS3P geometry - - - -{* original TIP3P for ALL interactions since we use OPLS for the protein *} - NONBONDED OT .1521 3.1506 .1521 3.1506 ! ALLOW WAT - !TIP3P OXYGEN PARAMETERS, adm jr., NBFIX obsolete - NONBONDED HT .0460 .4000 .0460 .4000 ! ALLOW WAT - !TIP3P HYDROGEN PARAMETERS, adm jr., NBFIX obsolete -{* *} ! DMSO parameters Alexandre Bonvin Utrecht University -{* DMSO model *} ! GROMOS parameters from Liu et al JACS 117:4363 (1995) -{* ========== *} -BOND CDMS SDMS 300.0 1.950 -BOND SDMS ODMS 350.0 1.530 - -ANGLE CDMS SDMS CDMS 110.0 97.40 -ANGLE CDMS SDMS ODMS 110.0 106.75 - -NONBONDED CDMS 0.2940 3.66 0.2940 3.66 -NONBONDED SDMS 0.2384 3.56 0.2384 3.56 -NONBONDED ODMS 0.0715 2.63 0.0715 2.63 - - -set message=$old_message echo=$old_echo end diff --git a/src/haddock/modules/refinement/flexref/cns/torsiontop.cns b/src/haddock/modules/refinement/flexref/cns/torsiontop.cns index af6a2d9dc..f62543146 100644 --- a/src/haddock/modules/refinement/flexref/cns/torsiontop.cns +++ b/src/haddock/modules/refinement/flexref/cns/torsiontop.cns @@ -12,7 +12,7 @@ ! evaluate ($numtrees=$data.ncomponents) -inline @RUN:numtrees.cns +inline @MODULE:numtrees.cns DISPLAY NUMTREES set to $numtrees diff --git a/src/haddock/modules/refinement/flexref/defaults.cfg b/src/haddock/modules/refinement/flexref/defaults.cfg index db4784292..2c3d0ac93 100644 --- a/src/haddock/modules/refinement/flexref/defaults.cfg +++ b/src/haddock/modules/refinement/flexref/defaults.cfg @@ -1051,7 +1051,6 @@ s3sym_sta3_1 = "" s3sym_sta3_2 = "" s3sym_sta3_3 = "" s3sym_sta3_4 = "" -skip_struc = 0 shape_1 = false shape_2 = false shape_3 = false @@ -1426,7 +1425,7 @@ asy_cool1 = 1.0 asy_cool2 = 0.1 asy_cool3 = 0.1 dihedflag = true -dna_rest_file = "" +dna_rest_fname = "" prot_segid_1 = "A" prot_segid_2 = "B" prot_segid_3 = "C" diff --git a/src/haddock/modules/sampling/rigidbody/cns/bestener.cns b/src/haddock/modules/sampling/rigidbody/cns/bestener.cns index c43056db4..edce5a321 100644 --- a/src/haddock/modules/sampling/rigidbody/cns/bestener.cns +++ b/src/haddock/modules/sampling/rigidbody/cns/bestener.cns @@ -11,7 +11,7 @@ ! *********************************************************************** ! eval ($kinter = 1.0) -@RUN:scale_inter_mini.cns +@MODULE:scale_inter_mini.cns evaluate ($unamb_scale = $Data.unamb_cool3) evaluate ($ambig_scale = $Data.amb_cool3) @@ -55,7 +55,7 @@ if ($Data.flags.sym eq true) then end if if ($SaProtocol.rigidtrans eq true) then - inline @RUN:bsa.cns + inline @MODULE:bsa.cns end if evaluate ($etot = $w_vdw * $vdw) @@ -95,7 +95,7 @@ else end if evaluate ($kinter = $SaProtocol.inter_rigid) -@RUN:scale_inter_mini.cns +@MODULE:scale_inter_mini.cns evaluate ($unamb_scale = $unamb_scale_store) evaluate ($ambig_scale = $ambig_scale_store) diff --git a/src/haddock/modules/sampling/rigidbody/cns/bsa.cns b/src/haddock/modules/sampling/rigidbody/cns/bsa.cns index 21ce10fff..5b97e454c 100644 --- a/src/haddock/modules/sampling/rigidbody/cns/bsa.cns +++ b/src/haddock/modules/sampling/rigidbody/cns/bsa.cns @@ -11,7 +11,7 @@ ! *********************************************************************** ! {====>} {* define ASA-based solvation parameters *} -inline @RUN:def_solv_param.cns +inline @MODULE:def_solv_param.cns {====>} {* buried surface area and desolvation of single chains *} evaluate ($nchain1 = 0) diff --git a/src/haddock/modules/sampling/rigidbody/cns/get_random_rotation.cns b/src/haddock/modules/sampling/rigidbody/cns/get_random_rotation.cns index 65e01ef78..892bf6f3a 100644 --- a/src/haddock/modules/sampling/rigidbody/cns/get_random_rotation.cns +++ b/src/haddock/modules/sampling/rigidbody/cns/get_random_rotation.cns @@ -31,14 +31,14 @@ Example: >>>> ! $rand_rot does NOT have to exist currently - !>>>> @RUN:get_random_rotation.cns(Rotation=$rand_rot;) + !>>>> @MODULE:get_random_rotation.cns(Rotation=$rand_rot;) >>>> coor rotate >>>> quaternion $rand_rot.q0 $rand_rot.q1 $rand_rot.q2 $rand_rot.q3 >>>> selection=(all) >>>> end Example using a rotation matrix: - !>>>> @RUN:get_random_rotation.cns(Rotation=$rr; Type='Matrix';) + !>>>> @MODULE:get_random_rotation.cns(Rotation=$rr; Type='Matrix';) >>>> coor rotate >>>> matrix $rr.a11 $rr.a12 $rr.a13 >>>> $rr.a21 $rr.a22 $rr.a23 diff --git a/src/haddock/modules/sampling/rigidbody/cns/print_coorheader.cns b/src/haddock/modules/sampling/rigidbody/cns/print_coorheader.cns index be669251d..781c1cf44 100644 --- a/src/haddock/modules/sampling/rigidbody/cns/print_coorheader.cns +++ b/src/haddock/modules/sampling/rigidbody/cns/print_coorheader.cns @@ -120,7 +120,7 @@ if ($Data.flags.dani eq TRUE) then end if {====>} {* define ASA-based solvation parameters *} -inline @RUN:def_solv_param.cns +inline @MODULE:def_solv_param.cns {====>} {* buried surface area and desolvation*} evaluate ($nchain1 = 0) diff --git a/src/haddock/modules/sampling/rigidbody/cns/random_rotations.cns b/src/haddock/modules/sampling/rigidbody/cns/random_rotations.cns index e38115a51..5fd403100 100644 --- a/src/haddock/modules/sampling/rigidbody/cns/random_rotations.cns +++ b/src/haddock/modules/sampling/rigidbody/cns/random_rotations.cns @@ -11,7 +11,7 @@ ! ! check if homomer -inline @RUN:check-homomers.cns +inline @MODULE:check-homomers.cns do (store4 = 0) (all) evaluate ($ncount = 0) @@ -176,5 +176,5 @@ do (x = refx) (resn ANI or resn DAN or resn XAN or resn SHA) do (y = refy) (resn ANI or resn DAN or resn XAN or resn SHA) do (z = refz) (resn ANI or resn DAN or resn XAN or resn SHA) -!evaluate ($outname = "RUN:" + "begin/" + $Filenames.fileroot + "_init_" + encode($count) + ".pdb") +!evaluate ($outname = "MODULE:" + "begin/" + $Filenames.fileroot + "_init_" + encode($count) + ".pdb") !write coor format=pdbo output=$outname end diff --git a/src/haddock/modules/sampling/rigidbody/cns/read_param.cns b/src/haddock/modules/sampling/rigidbody/cns/read_param.cns index 5a64b7b9a..dadd09ba3 100644 --- a/src/haddock/modules/sampling/rigidbody/cns/read_param.cns +++ b/src/haddock/modules/sampling/rigidbody/cns/read_param.cns @@ -10,31 +10,31 @@ ! *********************************************************************** {* protein parameter file *} -eval ($prot_parameter_infile="RUN:toppar/protein-allhdg5-4.param") +eval ($prot_parameter_infile="TOPPAR:protein-allhdg5-4.param") {* nucleic acid parameter file *} -eval ($nucl_parameter_infile="RUN:toppar/dna-rna-allatom-hj-opls-1.3.param") +eval ($nucl_parameter_infile="TOPPAR:dna-rna-allatom-hj-opls-1.3.param") {* carbohydrate parameter file *} -eval ($carbo_parameter_infile="RUN:toppar/carbohydrate.param") +eval ($carbo_parameter_infile="TOPPAR:carbohydrate.param") {* solvent parameter file *} -eval ($solv_parameter_infile="RUN:toppar/water-allhdg5-4.param") +eval ($solv_parameter_infile="TOPPAR:water-allhdg5-4.param") {* ligand parameter file *} -eval ($cofac_parameter_infile="RUN:toppar/ligand.param") +eval ($cofac_parameter_infile="TOPPAR:ligand.param") {* fragment probes parameter file *} -eval ($ligands_parameter_infile="RUN:toppar/fragment_probes.param") +eval ($ligands_parameter_infile="TOPPAR:fragment_probes.param") {* ion parameter file *} -eval ($ion_parameter_infile="RUN:toppar/ion.param") +eval ($ion_parameter_infile="TOPPAR:ion.param") {* heme parameter file *} -eval ($heme_parameter_infile="RUN:toppar/hemes-allhdg.param") +eval ($heme_parameter_infile="TOPPAR:hemes-allhdg.param") {* shape parameter file *} -eval ($shape_parameter_infile="RUN:toppar/shape.param") +eval ($shape_parameter_infile="TOPPAR:shape.param") parameter @@$prot_parameter_infile diff --git a/src/haddock/modules/sampling/rigidbody/cns/rigidbody.cns b/src/haddock/modules/sampling/rigidbody/cns/rigidbody.cns index c92b3be1e..e28c5a067 100644 --- a/src/haddock/modules/sampling/rigidbody/cns/rigidbody.cns +++ b/src/haddock/modules/sampling/rigidbody/cns/rigidbody.cns @@ -279,7 +279,7 @@ evaluate ($refine.keepwater = false) !==================================================================! -@RUN:read_param.cns +@MODULE:read_param.cns igroup interaction (not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) @@ -316,8 +316,8 @@ do (refz=z) (all) {* Read the distance restraints ================================ *} set seed $seed end set message=normal echo=on end -!inline @RUN:read_data.cns -inline @RUN:read_noes.cns ! rigidbody version with only distance restraints support +!inline @MODULE:read_data.cns +inline @MODULE:read_noes.cns ! rigidbody version with only distance restraints support {* set distance restraint energy flag =========================== *} if ($Data.flags.noe = TRUE) then @@ -419,7 +419,7 @@ if ($Data.ranair eq true) then nrestraints = 100000 ! allocate space for NOEs ceiling 1000 end - @RUN:randomairs.cns + @MODULE:randomairs.cns !Read back in hbond data fileexist $hbond_fname end @@ -444,14 +444,14 @@ if ($Data.ranair eq true) then end end if -@RUN:symmultimer.cns +@MODULE:symmultimer.cns if ($Data.cmrest eq true ) then - @RUN:cm-restraints.cns + @MODULE:cm-restraints.cns end if if ($Data.surfrest eq true ) then - @RUN:surf-restraints.cns + @MODULE:surf-restraints.cns end if flag excl ncs end @@ -471,8 +471,8 @@ while ($nrig < $SaProtocol.ntrials) loop trials ! random placement of molecules if ($SaProtocol.randorien eq true) then - @RUN:separate.cns - @RUN:random_rotations.cns + @MODULE:separate.cns + @MODULE:random_rotations.cns end if evaluate ($unamb_scale = 1.0) @@ -492,7 +492,7 @@ while ($nrig < $SaProtocol.ntrials) loop trials end evaluate ($kinter = $SaProtocol.inter_rigid) - @RUN:scale_inter_mini.cns + @MODULE:scale_inter_mini.cns ! a few rounds of rotational rigid body minimization for each independent chain evaluate ($imini = 0) @@ -613,7 +613,7 @@ while ($nrig < $SaProtocol.ntrials) loop trials end if ! ($Saprotocol.rigidtrans eq true) - inline @RUN:bestener.cns + inline @MODULE:bestener.cns if ($saprotocol.rotate180 eq true) then eval($nchain1 = 0) @@ -624,8 +624,8 @@ while ($nrig < $SaProtocol.ntrials) loop trials while ($nchain2 < $data.ncomponents) loop nloop3 eval($nchain2 = $nchain2 + 1) if ($Toppar.shape_$nchain2 eq false) then - @RUN:rotation180.cns - inline @RUN:bestener.cns + @MODULE:rotation180.cns + inline @MODULE:bestener.cns end if end loop nloop3 end if @@ -637,7 +637,7 @@ end loop trials {* ===================== calculate complex internal energy *} evaluate ($kinter = 1.0) -@RUN:scale_intra_only.cns +@MODULE:scale_intra_only.cns flag include bond angle dihe impr vdw end @@ -667,7 +667,7 @@ evaluate ($rms_test_noe = 0.0) evaluate ($violations_test_noe = 0) if ($Data.flags.sym eq true) then noe reset nres= 2000000 end - @RUN:symmultimer.cns + @MODULE:symmultimer.cns noe scale symm $Data.ksym end @@ -681,7 +681,7 @@ if ($Data.flags.sym eq true) then noe reset end set message=normal echo=on end !read again the NOE data, needed to remove the symmetry restraints - @@RUN:read_noes.cns + @@MODULE:read_noes.cns if ( $log_level = verbose ) then set message=normal echo=on end else @@ -722,9 +722,9 @@ flag incl bond angl impr noe end if ($data.ncomponents > 1) then evaluate ($kinter = 1.0) - @RUN:scale_inter_final.cns + @MODULE:scale_inter_final.cns else - @RUN:scale_intra_only.cns + @MODULE:scale_intra_only.cns end if energy end @@ -734,7 +734,7 @@ evaluate ($noe = $bestair) evaluate ($etot = $etot + $noe) evaluate ($Data.flags.dihed = false) -inline @RUN:print_coorheader.cns +inline @MODULE:print_coorheader.cns if ($reorient eq true) then coor sele=(segid $Toppar.prot_segid_1) orient end diff --git a/src/haddock/modules/sampling/rigidbody/cns/scale_intra_only.cns b/src/haddock/modules/sampling/rigidbody/cns/scale_intra_only.cns index 2cd3c22bc..31ae87ee0 100644 --- a/src/haddock/modules/sampling/rigidbody/cns/scale_intra_only.cns +++ b/src/haddock/modules/sampling/rigidbody/cns/scale_intra_only.cns @@ -32,6 +32,6 @@ igroup end -inline @RUN:charge-beads-interactions.cns +inline @MODULE:charge-beads-interactions.cns diff --git a/src/haddock/modules/sampling/rigidbody/cns/separate.cns b/src/haddock/modules/sampling/rigidbody/cns/separate.cns index 1accc8838..e6568be59 100644 --- a/src/haddock/modules/sampling/rigidbody/cns/separate.cns +++ b/src/haddock/modules/sampling/rigidbody/cns/separate.cns @@ -99,7 +99,7 @@ if ($nfixed < $data.ncomponents) then ! Maybe change the variable name later if these are expanded ! to have the number at the end? - inline @RUN:check-homomers.cns + inline @MODULE:check-homomers.cns if ($homosymmetry eq true) then ! In case of homosymmetry, place molecules in a plane @@ -162,7 +162,7 @@ if ($nfixed < $data.ncomponents) then ! Translate molecules to positions calculated using an algorithm ! based on minimization of electrostatic potential of N equally charged particles. ! See Thomson problem: http://en.wikipedia.org/wiki/Thomson_problem - evaluate ($filename = "RUN:trans_vector_" + encode($n_moving_mol) ) + evaluate ($filename = "TOPPAR:initial_positions/trans_vector_" + encode($n_moving_mol) ) inline @@$filename ! Logic: diff --git a/src/haddock/modules/sampling/rigidbody/cns/toppar/carbohydrate.param b/src/haddock/modules/sampling/rigidbody/cns/toppar/carbohydrate.param deleted file mode 100644 index 9db1c6e54..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/toppar/carbohydrate.param +++ /dev/null @@ -1,250 +0,0 @@ -remarks file toppar/carbohydrate.param -REMARKS Parameter file for pyranose sugars -REMARKS Alexandre Bonvin - adapted to use unique atom types for sugar-specific atoms -REMARKS Joao Rodrigues 11-June-2020 -REMARKS Parameters updated to Feng, PLoS One, 2017 -REMARKS PMC 5726640 - -REMARKS Bill Weis 10-July-1988 -REMARKS Additions for atom type combinations not covered in PARAM19X.PRO. -REMARKS Needed additions are for ether oxygen and aliphatic carbon in all-atom -REMARKS representation used for sugars (type CC). Ditto for type HA. -REMARKS Values from J. Brady glucose parameters unless noted. -REMARKS These should be sufficient for refinement. - -REMARKS Additions 6-March-1992 Bill Weis -REMARKS New atom types CCA, CCE, OASfor the C1 & O1 positions to account -REMARKS for different BOND and ANGLe values due to the anomeric effect. -REMARKS More accurate equilibrium values for BOND ANGLe around this oxygen -REMARKS in glycosidic linkages. CCE for equatorial O1, CCA for -REMAKRS axial O1. For free sugar, keep OH1 as O1 atomtype; changed to OA -REMARKS for linkages. -REMARKS References: G.A. Jeffrey (1990) Acta Cryst B46, 89-103; -REMARKS K. Hirotsu & A.Shimada, (1974) Bull. Chem. Soc. Japan, 47, 1872-1879. - -REMARKS This set has been modified to be roughly consistent with -REMARKS the csd-derived protein parameters of Engh and Huber. -REMARKS New atom type CC6 for exocyclic 6 carbon -REMARKS Bill Weis 5/11/92 - -set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) -set message=off echo=off end - -checkversion 1.3 - -BOND CCS OES 1000.0 1.438 ! closer to crystal structures -BOND CCE OES 1000.0 1.428 -BOND CCA OES 1000.0 1.419 -BOND CCS CCS 1000.0 1.526 ! adjusted to Jeffries -BOND CCS CC6 1000.0 1.516 -BOND CCE CCS 1000.0 1.526 -BOND CCA CCS 1000.0 1.526 -BOND CCS HAS 1000.0 1.099 -BOND CC6 HAS 1000.0 1.099 -BOND CCE HAS 1000.0 1.099 -BOND CCA HAS 1000.0 1.099 -BOND CCS OH1 1000.0 1.420 -BOND CC6 OH1 1000.0 1.420 -BOND CCE OH1 1000.0 1.385 !force constant as for other exocylic OH -BOND CCA OH1 1000.0 1.398 ! " " " " " " " -BOND CCE OAS 1000.0 1.385 ! " " " " " " " -BOND CCA OAS 1000.0 1.398 ! " " " " " " " -BOND CCS OAS 1000.0 1.44 !force constant as for other exocylic OH -BOND CC6 OAS 1000.0 1.44 -BOND CCS NH1 1000.0 1.45 !as extended atom carbon-N -BOND CCE NH1 1000.0 1.45 !as extended atom carbon-N -BOND CCA NH1 1000.0 1.45 !as extended atom carbon-N -BOND CCS C 1000.0 1.52 !" " " " -C -BOND CCE C 1000.0 1.52 -BOND CCA C 1000.0 1.52 - - -ANGLe H OH1 CCS 500.0 109.35 -ANGLe H OH1 CC6 500.0 109.35 -ANGLe H OH1 CCE 500.0 109.35 -ANGLe H OH1 CCA 500.0 109.35 -ANGLe HAS CCS HAS 500.0 107.85 -ANGLe HAS CC6 HAS 500.0 107.85 -ANGLe HAS CCS CCS 500.0 108.72 -ANGLe HAS CC6 CCS 500.0 108.72 -ANGLe HAS CCS CC6 500.0 108.72 -ANGLe HAS CCS CCE 500.0 108.72 -ANGLe HAS CCS CCA 500.0 108.72 -ANGLe HAS CCE CCS 500.0 108.72 -ANGLe HAS CCA CCS 500.0 108.72 -ANGLe HAS CCS OH1 500.0 109.89 -ANGLe HAS CC6 OH1 500.0 109.89 -ANGLe HAS CCE OH1 500.0 109.89 -ANGLe HAS CCA OH1 500.0 109.89 -ANGLe HAS CCS OAS 500.0 109.89 -ANGLe HAS CC6 OAS 500.0 109.89 -ANGLe HAS CCE OAS 500.0 109.89 -ANGLe HAS CCA OAS 500.0 109.89 -ANGLe HAS CCS OES 500.0 107.24 -ANGLe HAS CCE OES 500.0 107.24 -ANGLe HAS CCA OES 500.0 107.24 -ANGLe CCS CCS CCS 500.0 110.40 -ANGLe CCS CCS CC6 500.0 112.50 -ANGLe CCE CCS CCS 500.0 110.40 -ANGLe CCA CCS CCS 500.0 110.40 -ANGLe CCS CC6 OH1 500.0 111.20 -ANGLe CCS CCE OH1 500.0 109.70 -ANGLe CCS CCA OH1 500.0 109.70 -ANGLe CCE CCS OH1 500.0 109.70 -ANGLe CCA CCS OH1 500.0 109.70 -ANGLe CCS CCS OH1 500.0 109.70 -ANGLe CCS CCS OES 500.0 110.00 -ANGLe CC6 CCS OES 500.0 107.20 -ANGLe CCS CCE OES 500.0 110.00 -ANGLe CCS CCA OES 500.0 110.00 -ANGLe CCS CCS OAS 500.0 109.70 -ANGLe CCS CC6 OAS 500.0 109.70 !guess for 1-6 links -ANGLe CCS CCE OAS 500.0 109.70 -ANGLe CCS CCA OAS 500.0 109.70 -ANGLe CCE CCS OAS 500.0 109.70 -ANGLe CCA CCS OAS 500.0 109.70 -ANGLe CCS OES CCE 500.0 112.0 -ANGLe CCS OES CCA 500.0 114.0 -ANGLe OES CCE OH1 500.0 108.0 -ANGLe OES CCE OAS 500.0 108.0 -ANGLe OES CCA OH1 500.0 112.1 -ANGLe OES CCA OAS 500.0 112.1 -ANGLe CCE OAS CCS 500.0 116.0 -ANGLe CCA OAS CCS 500.0 115.0 -ANGLe CCE OAS CC6 500.0 116.0 -ANGLe CCA OAS CC6 500.0 111.5 !alpha 1,6 link -ANGLe O C CCS 500.0 120.0 !Mo & Jensen, Acta B, 31, 2867 (1975), 8/30/93 -ANGLe C CCS HAS 500.0 109.5 ! 8/30/93 -ANGLe CCS CCS NH1 500.0 110.0 -ANGLe CCE CCS NH1 500.0 110.0 -ANGLe CCA CCS NH1 500.0 110.0 -ANGLe CCS CCE NH1 500.0 110.0 -ANGLe CCS CCA NH1 500.0 110.0 -ANGLe HAS CCS NH1 500.0 109.5 -ANGLe HAS CCE NH1 500.0 109.5 -ANGLe HAS CCA NH1 500.0 109.5 -ANGLe CCS NH1 H 500.0 120.0 -ANGLe CCE NH1 H 500.0 120.0 -ANGLe CCA NH1 H 500.0 120.0 -ANGLe CCS NH1 C 500.0 120.0 -ANGLe CCE NH1 C 500.0 120.0 -ANGLe CCA NH1 C 500.0 120.0 -ANGLe NH1 CCS OES 500.0 110.7 !A complete guess -ANGLe NH1 CCE OES 500.0 110.7 !A complete guess -ANGLe NH1 CCA OES 500.0 110.7 !A complete guess -ANGLe NH1 C CCS 500.0 117.5 -ANGLe C CCE OH1 500.0 109.5 !A complete guess for SIA O2 -ANGLe C CCA OH1 500.0 109.5 !A complete guess for SIA O2 -ANGLe C CCE OAS 500.0 109.5 !A complete guess for SIA O2 -ANGLe C CCA OAS 500.0 109.5 !A complete guess for SIA O2 -ANGLe O C CCE 500.0 121.5 -ANGLe O C CCA 500.0 121.5 -ANGLe C CCE HAS 500.0 109.5 -ANGLe C CCA HAS 500.0 109.5 -ANGLe CCE C OC 500.0 118.75 -ANGLe CCA C OC 500.0 118.75 -ANGLe C CCE OES 500.0 107.24 -ANGLe C CCA OES 500.0 107.24 -ANGLe C CCE CCS 500.0 108.72 -ANGLe C CCA CCS 500.0 108.72 - - -DIHEdral X CCS CCS X 2.0 3 0.0 -DIHEdral X CCS CC6 X 2.0 3 0.0 -DIHEdral X CCE CCS X 2.0 3 0.0 -DIHEdral X CCA CCS X 2.0 3 0.0 -DIHEdral X CCS OH1 X 2.0 3 0.0 -DIHEdral X CC6 OH1 X 2.0 3 0.0 -DIHEdral X CCE OH1 X 2.0 3 0.0 -DIHEdral X CCA OH1 X 2.0 3 0.0 -DIHEdral X CCS OAS X 2.0 3 0.0 -DIHEdral X CC6 OAS X 2.0 3 0.0 -DIHEdral X CCE OAS X 2.0 3 0.0 -DIHEdral X CCA OAS X 2.0 3 0.0 -DIHEdral X CCS OES X 2.0 3 0.0 -DIHEdral X CCE OES X 2.0 3 0.0 -DIHEdral X CCA OES X 2.0 3 0.0 -DIHEdral HAS CCS NH1 H 2.0 3 180.0 !for NAG and NANA -DIHEdral X CCS NH1 X 2.0 3 0.0 !beta link to Asn Nd1 -DIHEdral X CCE NH1 X 2.0 3 0.0 !beta link to Asn Nd1 -DIHEdral X CCA NH1 X 2.0 3 0.0 !beta link to Asn Nd1 -DIHEdral X C CCE X 2.0 3 0.0 -DIHEdral X C CCA X 2.0 3 0.0 -DIHEdral X C CCS X 2.0 3 0.0 ! N-acetyl in NAG, 8/30/93 -DIHEdral CCS NH1 C CCS 2.0 2 0.0 ! peptide plane in NAG - ! guess - PDA 8/99 - -IMPRoper CCS X X CCS 500.0 0 35.26439 -IMPRoper CCE X X CCS 500.0 0 35.26439 -IMPRoper CCA X X CCS 500.0 0 35.26439 -IMPRoper OH1 X X CCS 500.0 0 35.26439 -IMPRoper OH1 X X CCE 500.0 0 35.26439 -IMPRoper OH1 X X CCA 500.0 0 35.26439 -IMPRoper OAS X X CCS 500.0 0 35.26439 -IMPRoper OAS X X CCE 500.0 0 35.26439 -IMPRoper OAS X X CCA 500.0 0 35.26439 -IMPRoper CCS X X OES 500.0 0 35.26439 -IMPRoper CCE X X OES 500.0 0 35.26439 -IMPRoper CCA X X OES 500.0 0 35.26439 -IMPRoper C X X CCE 500.0 0 0.0 !NANA acid planarity -IMPRoper C X X CCA 500.0 0 0.0 !NANA acid planarity -IMPRoper HAS OES OH1 CCS 500.00 0 67.6 -IMPRoper HAS OH1 OES CCS 500.00 0 67.7 !beta-D C1 -IMPRoper C OH1 OES CCS 500.00 0 67.7 !SIA alpha-L C2 -IMPRoper C OH1 CCS OES 500.00 0 67.7 !SIA alpha-L C2 -IMPRoper OH1 C CCS OES 500.00 0 67.7 !SIA beta-L C2 -IMPRoper HAS OH1 CCA CCS 500.00 0 66.8 !MAN,FUC C2 -IMPRoper HAS OH1 CCE CCS 500.00 0 66.8 -IMPRoper HAS OAS CCA CCS 500.00 0 66.8 -IMPRoper HAS OAS CCE CCS 500.00 0 66.8 -IMPRoper HAS CCA OH1 CCS 500.00 0 66.8 !GLC,GLA,FCA,XYP C2 -IMPRoper HAS CCE OH1 CCS 500.00 0 66.8 -IMPRoper HAS CCA OAS CCS 500.00 0 66.8 -IMPRoper HAS CCE OAS CCS 500.00 0 66.8 -IMPRoper HAS HAS CCE CCS 500.00 0 70.3 !SIA C3 -IMPRoper HAS HAS CCS CCE 500.00 0 70.3 !SIA C3 -IMPRoper HAS HAS CCA CCS 500.00 0 70.3 -IMPRoper HAS OH1 CCS CCS 500.00 0 66.9 !MAN,GLC,GLA,NAG,FCA,XYP C3 - A2G,FCA,SIA C4 - SIA C7,C8 -IMPRoper HAS OAS CCS CCS 500.00 0 66.9 -IMPRoper HAS CCS OH1 CCS 500.00 0 66.8 !FUC C3 MAN,GLC,GLA,NAG,FUC,XYP C4 -IMPRoper HAS CCS CCS OH1 500.00 0 66.8 !NGA C4 -IMPRoper HAS CCS OAS CCS 500.00 0 66.8 -IMPRoper HAS CCS OES CC6 500.00 0 66.8 !MAN,GLC,GLA,NAG,FCA C5 -IMPRoper HAS OES CCS CC6 500.00 0 66.8 !FUC C5 -IMPRoper HAS HAS OH1 CCS 500.00 0 70.3 !GLC,GLA,MAN,NAG,A2G C6 -IMPRoper HAS HAS OAS CCS 500.00 0 70.3 -IMPRoper HAS CCA NH1 CCS 500.00 0 66.8 !NAG,A2G C2 -IMPRoper HAS CCE NH1 CCS 500.00 0 66.8 -IMPRoper HAS CCS NH1 CCS 500.00 0 66.8 !SIA C5 -IMPRoper HAS CCS CCS OES 500.00 0 66.8 !SIA C6 -IMPRoper HAS HAS CCS OH1 500.00 0 70.3 !SIA C9 -IMPRoper HAS HAS OES CCS 500.00 0 70.3 !XYP C5 -IMPRoper HAS CCS CCS NH1 500.00 0 66.8 !SIA C5 -IMPRoper HAS CCS OES CCS 500.00 0 66.8 !SIA C6 -IMPRoper HAS HAS OH1 CCS 500.00 0 70.3 !SIA C9 -IMPRoper HAS HAS OES CCS 500.00 0 70.3 !XYP C5 -IMPRoper NH1 CCE H C 500.00 0 0.0 !B1N -IMPRoper HAS NH1 OES CCS 500.00 0 67.7 !B1N beta-D C1 -IMPRoper HAS OAS OES CCS 500.00 0 67.7 !B12,B14,A12L,A13L,A14L,A16L beta-D C1 -IMPRoper HAS OES OAS CCS 500.00 0 67.6 !A12,A13,A14,A16,B12L,B14L alpha-D C1 -IMPRoper C CCS NH1 O 500.00 0 0.0 !NAG,SIA planar -IMPRoper NH1 C CCS H 500.00 0 0.0 !NAG,SIA planar -IMPRoper CCS NH1 C CCS 500.00 0 180.0 !NAG,SIA trans peptide - - -{Asn-NAG} -ANGLe CH2E C NH1 500.00 116.3225 {Asn CB-CG-ND2} -IMPRoper C CH2E O NH1 500.00 0 0.0124 {Asn CG-CB-OD1-ND2} - -! Values matching the OPLS one for proteins -NONBonded HAS 0.050 0.500 0.004 0.500 -NONBONDed CCS 0.105 3.750 0.013 3.750 -NONBONDed CC6 0.105 3.750 0.013 3.750 -NONBONDed CCE 0.105 3.750 0.013 3.750 -NONBONDed CCA 0.105 3.750 0.013 3.750 -NONBONDed OES 0.210 2.960 0.021 2.960 -NONBONDed OAS 0.210 2.960 0.021 2.960 - -set message=$old_message echo=$old_echo end - - diff --git a/src/haddock/modules/sampling/rigidbody/cns/toppar/dna-rna-allatom-hj-opls-1.3.param b/src/haddock/modules/sampling/rigidbody/cns/toppar/dna-rna-allatom-hj-opls-1.3.param deleted file mode 100644 index 86b11018d..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/toppar/dna-rna-allatom-hj-opls-1.3.param +++ /dev/null @@ -1,1247 +0,0 @@ -remarks file toppar/dna-rna-allatom.top -remarks dna-rna-allatom-hj-opls-1.3.param -remarks all-hydrogen dna/rna parameters using the OPLS force field - -!RNA PARAMETER FILE 'FRAMEWORK' FROM PARALLHDG.DNA AND ATOM NAMES -! AND HEAVY ATOM PARAMETERS FROM DNA-RNA.PARAM -!INCLUDES ALL NONEXCHANGEABLE HYDROGEN TERMS FOR BOND, ANGLE, AND -!IMPROPERS WITH ENERGY CONSTANT VARIABLES: $kchbond, $kchangle, AND $kchimpr. -!BOND, ANGLE, AND IMPROPERS WERE ESTIMATED FROM VALUES FROM THE STANDARD -!NUCLEOTIDES OF INSIGHTII 95.0 (BIOSYM/MOLECULAR SIMULATIONS). -!CREATED 2/24/96 -- JASON P. RIFE AND PETER B. MOORE -!ADDED OPLSX SECTION 6/2/07 -- HENRY JONKER -!ADAPTED/CLEANED FOR HADDOCK -- ALEXANDRE BONVIN - -set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) -set message=off echo=off end - - -if ( $exist_par_nonbonded = false ) then - evaluate ($par_nonbonded = "OPLSX") -end if - -checkversion 1.3 - - -evaluate ($kchbond = 2000) -evaluate ($kchangle = 1000) -evaluate ($kchimpr = 1000) - - -!the generic bonds were taken from param11.dna with 3*kq -BOND C5R OH 876.000 1.4300 ! 5' end -BOND C5D OH 876.000 1.4300 ! 5' end -BOND C3R OH 876.000 1.4300 ! 3' end -BOND C3D OH 876.000 1.4300 ! 3' end -BOND O2R HO 1350.000 0.9572 - -!Phos. - combined RNA/DNA statistics used -! kq x_eq sigma -BOND P O1P 1489.209 1.485 ! 0.015 Phos -BOND P O2P 1489.209 1.485 ! 0.015 P -BOND P O5R 3350.720 1.593 ! 0.010 P -BOND P OH 3350.720 1.593 ! 0.010 P ! For 5pho patch -BOND P O3R 2326.889 1.607 ! 0.012 P - -!Sugars -!RNA statistics -BOND O5R C5R 1709.551 1.425 ! 0.014 Sugar -BOND C5R C4R 1982.674 1.510 ! 0.013 S -BOND C4R C3R 2769.190 1.524 ! 0.011 S -BOND C3R C2R 2769.190 1.525 ! 0.011 S -BOND C2R C1R 3350.720 1.528 ! 0.010 S -BOND O4R C1R 2326.888 1.414 ! 0.012 S -BOND O4R C4R 2326.888 1.453 ! 0.012 S -BOND O3R C3R 1982.674 1.423 ! 0.013 S -BOND C2R O2R 1982.674 1.413 ! 0.013 S - -!DNA statistics -BOND O5R C5D 1709.551 1.427 ! 0.014 Sugar -BOND C5R C4D 5235.500 1.511 ! 0.008 S -BOND C5D C4D 5235.500 1.511 ! 0.008 S -BOND C4D C3D 3350.720 1.528 ! 0.010 S -BOND C3D C2D 3350.720 1.518 ! 0.010 S -BOND C2D C1D 1709.551 1.521 ! 0.014 S -BOND O4D C1D 1982.674 1.420 ! 0.013 S -BOND O4D C4D 2769.190 1.446 ! 0.011 S -BOND O3R C3D 1982.674 1.431 ! 0.013 S -BOND C4D C3R 3350.720 1.528 ! 0.010 S ! for 3ter terminus -BOND C3R C2D 3350.720 1.518 ! 0.010 S ! for 3ter terminus - -!hydrogen/carbon -BOND C4R HR $kchbond 1.09 -BOND C3R HR $kchbond 1.09 -BOND C2R HR $kchbond 1.09 -BOND C1R HR $kchbond 1.09 -BOND C5R HR $kchbond 1.09 - -BOND C4D HR $kchbond 1.09 -BOND C3D HR $kchbond 1.09 -BOND C2D HR $kchbond 1.09 -BOND C1D HR $kchbond 1.09 -BOND C5D HR $kchbond 1.09 - -!Bases -!base specific bonds taken from param11.dna , 3*kq -BOND O2U HO 1350.000 0.957 ! UR -BOND HN NNA 1416.000 1.010 ! URA -BOND HN N1T 1416.000 1.010 ! Infer. -BOND HN N1C 1416.000 1.010 -BOND HN N9G 1416.000 1.010 -BOND HN N9A 1416.000 1.010 -BOND HN N9P 1416.000 1.010 -BOND HN N3U 1416.000 1.010 -BOND HN N3T 1416.000 1.010 -BOND H2 N2 1416.000 1.010 -BOND H2 N4C 1416.000 1.010 -BOND H2 N2G 1416.000 1.010 -BOND H2 N6A 1416.000 1.010 - -BOND HO OH 1350.000 0.960 ! PARAM7 (IR stretch 3400 cm-1) - -!Base sugar joint bonds (scale from sugar) -! kq x_eq sigma -BOND C1R N1T 1709.551 1.473 ! 0.014 Base -BOND C1R N1U 4136.691 1.469 ! 0.009 B -BOND C1R N1C 2326.889 1.470 ! 0.012 B -BOND C1R N9G 4136.691 1.459 ! 0.009 B -BOND C1R N9A 3350.720 1.462 ! 0.010 B -BOND C1R N9P 3350.720 1.462 ! 0.010 B - -BOND C1D N1T 1709.551 1.473 ! 0.014 B !DNA -BOND C1D N1U 4136.691 1.469 ! 0.009 B -BOND C1D N1C 2326.889 1.470 ! 0.012 B -BOND C1D N9G 4136.691 1.459 ! 0.009 B -BOND C1D N9A 3350.720 1.462 ! 0.010 B -BOND C1D N9P 3350.720 1.462 ! 0.010 B - -!cytosine kq x_eq sigma -BOND C2C ON 1370.370 1.240 !0.009 B -BOND C4C N4C 1370.370 1.335 !0.009 B -BOND N1C C2C 1110.000 1.397 !0.010 B -BOND N1C C6C 3083.333 1.367 !0.006 B -BOND C2C NC 1734.375 1.353 !0.008 B -BOND NC C4C 2265.306 1.335 !0.007 B -BOND C4C C5C 1734.375 1.425 !0.008 B -BOND C5C C6C 1734.375 1.339 !0.008 B -BOND C5C HR $kchbond 1.09 -BOND C6C HR $kchbond 1.09 - -!baseJ kq x_eq sigma -BOND C5T C3J 1734.375 1.339 !0.008 B -BOND N3T HN 1416.000 1.010 -BOND OH H4J 1350.000 0.9572 - -!thymine -BOND N1T C2T 1734.375 1.376 !0.008 B -BOND C2T N3T 1734.375 1.373 !0.008 B -BOND N3T C4T 1734.375 1.382 !0.008 B -BOND C4T C5T 1370.370 1.445 !0.009 B -BOND C5T C6T 2265.306 1.339 !0.007 B -BOND C6T N1T 2265.306 1.378 !0.007 B -BOND C2T ON 1734.375 1.220 !0.008 B -BOND C4T ON 1370.370 1.228 !0.009 B -BOND C5T CC3E 3083.333 1.496 !0.006 B -BOND C6T HR $kchbond 1.09 -BOND CC3E HR $kchbond 1.09 - -!basej -BOND C3J H1J $kchbond 1.0969 -BOND C3J H2J $kchbond 1.0961 -BOND NJ HN 403.2 1.0129 -BOND CDJ H4J $kchbond 1.0817 -BOND C3J HCJ 330.6 1.0969 -BOND OH C3J 316.7 1.4233 -BOND C3J C3J 300.9 1.5375 -BOND C3J OSJ 308.6 1.4316 -BOND C3J CCJ 334.8 1.5015 -BOND CCJ CJ 371.0 1.4676 -BOND CCJ CDJ 500.9 1.3729 -BOND CJ NJ 427.6 1.3789 -BOND CJ OJ 637.7 1.2183 -BOND CDJ NJ 425.1 1.3807 -BOND NJ C3J 328.7 1.4619 - -!adenine -BOND NC C2A 1370.370 1.339 !0.009 B -BOND C2A N3A 1370.370 1.331 !0.009 B -BOND N3A C4A 3083.333 1.344 !0.006 B -BOND C4A C5A 2265.306 1.383 !0.007 B -BOND C5A C6A 1370.370 1.406 !0.009 B -BOND C6A NC 2265.306 1.351 !0.007 B -BOND C5A N7A 3083.333 1.388 !0.006 B -BOND N7A C8A 2265.306 1.311 !0.007 B -BOND C8A N9A 1734.375 1.373 !0.008 B -BOND N9A C4A 3083.333 1.374 !0.006 B -BOND C6A N6A 1734.375 1.335 !0.008 B -BOND C8A HR $kchbond 1.08 -BOND C2A HR $kchbond 1.09 - -!purine -BOND NC C2P 1370.370 1.339 !0.009 B -BOND C2P N3P 1370.370 1.331 !0.009 B -BOND N3P C4P 3083.333 1.344 !0.006 B -BOND C4P C5P 2265.306 1.383 !0.007 B -BOND C5P C6P 1370.370 1.406 !0.009 B -BOND C6P NC 2265.306 1.351 !0.007 B -BOND C5P N7P 3083.333 1.388 !0.006 B -BOND N7P C8P 2265.306 1.311 !0.007 B -BOND C8P N9P 1734.375 1.373 !0.008 B -BOND N9P C4P 3083.333 1.374 !0.006 B -BOND C6P HR $kchbond 1.09 !0.008 B -BOND C8P HR $kchbond 1.08 -BOND C2P HR $kchbond 1.09 - -!guanine -BOND NNA C2G 1734.375 1.373 !0.008 B -BOND C2G N3G 1734.375 1.323 !0.008 B -BOND N3G C4G 2265.306 1.350 !0.007 B -BOND C4G C5G 2265.306 1.379 !0.007 B -BOND C5G C6G 1110.000 1.419 !0.010 B -BOND C6G NNA 2265.306 1.391 !0.007 B -BOND C5G N7G 3083.333 1.388 !0.006 B -BOND N7G C8G 3083.333 1.305 !0.006 B -BOND C8G N9G 2265.306 1.374 !0.007 B -BOND N9G C4G 1734.375 1.375 !0.008 B -BOND C2G N2G 1110.000 1.341 !0.010 B -BOND C6G O6G 1370.370 1.237 !0.009 B -BOND C8G HR $kchbond 1.08 - -!uracil -BOND C2U ON 1370.370 1.219 !0.009 B -BOND C4U ON 1734.375 1.232 !0.008 B -BOND N1U C2U 1370.370 1.381 !0.009 B -BOND N1U C6U 1370.370 1.375 !0.009 B -BOND C2U N3U 2265.306 1.373 !0.007 B -BOND N3U C4U 1370.370 1.380 !0.009 B -BOND C4U C5U 1370.370 1.431 !0.009 B -BOND C5U C6U 1370.370 1.337 !0.009 B -BOND C5U HR $kchbond 1.09 -BOND C6U HR $kchbond 1.09 - -!Phos. -!the ANGLe s were taken from param11.dna with 3*kq -ANGLe HO OH C5R 139.500 107.300 -ANGLe HO O5R C5R 139.500 107.300 -ANGLe HO OH C5D 139.500 107.300 -ANGLe HO O5R C5D 139.500 107.300 -ANGLe HO O3R P 139.500 107.300 -ANGLe HO OH P 139.500 107.300 ! For 5pho patch -ANGLe HO O2R C2R 139.500 107.300 -ANGLe OH P O3R 144.300 102.600 ! -ANGLe OH P O5R 144.300 102.600 ! -ANGLe OH P O1P 296.700 108.230 ! -ANGLe OH P O2P 296.700 108.230 ! -ANGLe OH C5R C4R 210.000 112.000 ! -ANGLe OH C5D C4D 210.000 112.000 ! -ANGLe OH C5R C4D 210.000 112.000 ! -ANGLe C4D C3D OH 139.500 111.000 ! -ANGLe C4R C3R OH 139.500 111.000 ! -ANGLe C2D C3D OH 139.500 111.000 ! -ANGLe C2R C3R OH 139.500 111.000 ! -ANGLe C3R OH HO 139.500 107.300 ! -ANGLe C3D OH HO 139.500 107.300 ! -ANGLe C4D C3R OH 139.500 111.000 ! for 3ter terminus -ANGLe C2D C3R OH 139.500 111.000 ! for 3ter terminus - -!Phos. - combined RNA/DNA statistics used -! kq x_eq sigma -ANGLe O1P P O2P 1337.074 119.600 !1.5 P -ANGLe O5R P O1P 357.719 108.100 !2.9 P -ANGLe O5R P O2P 412.677 108.300 !2.7 P -ANGLe O3R P O5R 833.356 104.000 !1.9 P -ANGLe O2P P O3R 293.791 108.300 !3.2 P -ANGLe O1P P O3R 293.791 107.400 !3.2 P - -ANGLe O5R C5R C4R 1534.906 110.200 !1.4 P -ANGLe P O5R C5R 1175.163 120.900 !1.6 P -ANGLe P O3R C3R 2089.178 119.700 !1.2 P - -ANGLe O5R C5R C4D 1534.906 110.200 !1.4 P !DNA -ANGLe O5R C5D C4D 1534.906 110.200 !1.4 P !DNA -ANGLe P O5R C5D 1175.163 120.900 !1.6 P -ANGLe P O3R C3D 2089.178 119.700 !1.2 P - -!Sugars -!RNA statistics -! kq x_eq sigma -ANGLe O4R C4R C3R 561.212 105.500 !1.4 S -ANGLe C5R C4R C3R 488.878 115.500 !1.5 S -ANGLe C5R C4R O4R 561.212 109.200 !1.4 S -ANGLe C1R O4R C4R 1357.996 109.600 !0.9 S -ANGLe C4R C3R C2R 1099.976 102.700 !1.0 S -ANGLe C3R C2R C1R 1357.996 101.500 !0.9 S -ANGLe O4R C1R C2R 561.212 106.400 !1.4 S -ANGLe N1T C1R C2R 429.678 113.400 !1.6 S -ANGLe N1C C1R C2R 429.678 113.400 !1.6 S -ANGLe N1U C1R C2R 429.678 113.400 !1.6 S -ANGLe N9G C1R C2R 429.678 113.400 !1.6 S -ANGLe N9A C1R C2R 429.678 113.400 !1.6 S -ANGLe N9P C1R C2R 429.678 113.400 !1.6 S -ANGLe O4R C1R N1T 1099.976 108.200 !1.0 S -ANGLe O4R C1R N1C 1099.976 108.200 !1.0 S -ANGLe O4R C1R N1U 1099.976 108.200 !1.0 S -ANGLe O4R C1R N9A 1099.976 108.200 !1.0 S -ANGLe O4R C1R N9P 1099.976 108.200 !1.0 S -ANGLe O4R C1R N9G 1099.976 108.200 !1.0 S -ANGLe C1R C2R O2R 357.719 110.600 !2.9 S scale from phos. -ANGLe C3R C2R O2R 357.719 113.300 !2.9 S scale from phos. -ANGLe C4R C3R O3R 445.032 110.500 !2.6 S scale from phos. -ANGLe C2R C3R O3R 383.726 111.000 !2.8 S scale from phos. - -!DNA statistics -ANGLe O4D C4D C3D 1099.976 105.600 !1.0 S -ANGLe C5D C4D C3D 488.878 114.700 !1.5 S -ANGLe C5R C4D C3D 488.878 114.700 !1.5 S -ANGLe C5D C4D O4D 429.678 109.400 !1.6 S -ANGLe C5R C4D O4D 429.678 109.400 !1.6 S -ANGLe C1D O4D C4D 650.874 109.700 !1.3 S -ANGLe C4D C3D C2D 1099.976 103.200 !1.0 S -ANGLe C3D C2D C1D 650.874 102.700 !1.3 S -ANGLe O4D C1D C2D 909.071 106.100 !1.1 S -ANGLe N1T C1D C2D 488.878 114.200 !1.5 S -ANGLe N1C C1D C2D 488.878 114.200 !1.5 S -ANGLe N1U C1D C2D 488.878 114.200 !1.5 S -ANGLe N9G C1D C2D 488.878 114.200 !1.5 S -ANGLe N9A C1D C2D 488.878 114.200 !1.5 S -ANGLe N9P C1D C2D 488.878 114.200 !1.5 S -ANGLe O4D C1D N1T 1357.996 107.800 !0.9 S -ANGLe O4D C1D N1C 1357.996 107.800 !0.9 S -ANGLe O4D C1D N1U 1357.996 107.800 !0.9 S -ANGLe O4D C1D N9A 1357.996 107.800 !0.9 S -ANGLe O4D C1D N9P 1357.996 107.800 !0.9 S -ANGLe O4D C1D N9G 1357.996 107.800 !0.9 S -ANGLe C4D C3D O3R 621.574 110.300 !2.2 S scale from phos. -ANGLe C2D C3D O3R 412.677 110.600 !2.7 S scale from phos. -ANGLe O4D C4D C3R 1099.976 105.600 !1.0 S ! for 3ter terminus -ANGLe C5R C4D C3R 488.878 114.700 !1.5 S ! for 3ter terminus -ANGLe C5D C4D C3R 488.878 114.700 !1.5 S ! for 3ter terminus -ANGLe C4D C3R C2D 1099.976 103.200 !1.0 S ! for 3ter terminus -ANGLe C3R C2D C1D 650.874 102.700 !1.3 S ! for 3ter terminus -ANGLe C4D C3R O3R 621.574 110.300 !2.2 S ! for 3ter terminus -ANGLe C2D C3R O3R 412.677 110.600 !2.7 S ! for 3ter terminus - - -!Ribose terms involving non-exchageables -ANGLe OH C5R HR $kchangle 109.83 -ANGLe O5R C5R HR $kchangle 109.83 -ANGLe HR C5R HR $kchangle 109.11 -ANGLe C4R C5R HR $kchangle 109.11 -ANGLe C5R C4R HR $kchangle 107.93 -ANGLe HR C4R C3R $kchangle 107.13 -ANGLe HR C4R O4R $kchangle 113.74 -ANGLe HR C3R C4R $kchangle 111.35 -ANGLe HR C3R O3R $kchangle 105.87 -ANGLe HR C3R OH $kchangle 105.87 -ANGLe HR C3R C2R $kchangle 112.27 -ANGLe HR C2R C3R $kchangle 111.41 -ANGLe HR C2R O2R $kchangle 113.07 -ANGLe HR C2R C1R $kchangle 112.38 -ANGLe HR C1R C2R $kchangle 111.95 -ANGLe HR C1R N1C $kchangle 107.70 -ANGLe HR C1R N1U $kchangle 107.70 -ANGLe HR C1R N1T $kchangle 107.70 -ANGLe HR C1R N9A $kchangle 107.70 -ANGLe HR C1R N9P $kchangle 107.70 -ANGLe HR C1R N9G $kchangle 107.70 -ANGLe HR C1R O4R $kchangle 106.86 - -!Deoxyribose terms involving non-exchageables -! -ANGLe OH C5D HR $kchangle 109.70 -ANGLe O5R C5D HR $kchangle 109.70 -ANGLe HR C5D HR $kchangle 109.17 -ANGLe C4D C5D HR $kchangle 109.17 -ANGLe C4D C5R HR $kchangle 109.17 -ANGLe C5D C4D HR $kchangle 107.78 -ANGLe C5R C4D HR $kchangle 107.78 -ANGLe HR C4D C3D $kchangle 106.91 -ANGLe HR C4D C3R $kchangle 106.91 ! for 3ter terminus -ANGLe HR C4D O4D $kchangle 112.98 -ANGLe HR C3D C4D $kchangle 111.16 -ANGLe HR C3R C4D $kchangle 111.16 -ANGLe HR C3D O3R $kchangle 109.34 -ANGLe HR C3D OH $kchangle 109.34 -ANGLe HR C3D C2D $kchangle 111.98 -ANGLe HR C3R C2D $kchangle 111.98 ! for 3ter terminus -ANGLe HR C2D C3D $kchangle 111.36 -ANGLe HR C2D C3R $kchangle 111.36 ! for 3ter terminus -ANGLe HR C2D HR $kchangle 107.52 -ANGLe HR C2D C1D $kchangle 112.29 -ANGLe HR C1D C2D $kchangle 110.94 -ANGLe HR C1D N1C $kchangle 108.25 -ANGLe HR C1D N1U $kchangle 108.25 -ANGLe HR C1D N1T $kchangle 108.25 -ANGLe HR C1D N9A $kchangle 108.25 -ANGLe HR C1D N9P $kchangle 108.25 -ANGLe HR C1D N9G $kchangle 108.25 -ANGLe HR C1D O4D $kchangle 107.95 - -!Bases -!cytosine kq x_eq sigma -ANGLe C6C N1C C2C 2277.447 120.300 !0.40 B -ANGLe N1C C2C NC 743.656 119.200 !0.70 B -ANGLe C2C NC C4C 1457.566 119.900 !0.50 B -ANGLe NC C4C C5C 2277.447 121.900 !0.40 B -ANGLe C4C C5C C6C 1457.566 117.400 !0.50 B -ANGLe C5C C6C N1C 1457.566 121.000 !0.50 B -ANGLe N1C C2C ON 1012.199 118.900 !0.60 B -ANGLe NC C2C ON 743.656 121.900 !0.70 B -ANGLe NC C4C N4C 743.656 118.000 !0.70 B -ANGLe C5C C4C N4C 743.656 120.200 !0.70 B -ANGLe C6C N1C C1R 763.873 120.800 !1.20 B scale from sugar -ANGLe C2C N1C C1R 909.071 118.800 !1.10 B scale from sugar -ANGLe C6C N1C C1D 763.873 120.800 !1.20 B !DNA -ANGLe C2C N1C C1D 909.071 118.800 !1.10 B -ANGLe C4C N4C H2 $kchangle 120.000 !from param11.dna, 3*keq -ANGLe H2 N4C H2 $kchangle 120.000 -ANGLe N1C C6C HR $kchangle 119.63 -ANGLe C5C C6C HR $kchangle 119.36 -ANGLe C4C C5C HR $kchangle 121.54 -ANGLe C6C C5C HR $kchangle 121.54 - -!thymine kq x_eq sigma -ANGLe C6T N1T C2T 1457.566 121.300 !0.50 B -ANGLe N1T C2T N3T 1012.199 114.600 !0.60 B -ANGLe C2T N3T C4T 1012.199 127.200 !0.60 B -ANGLe N3T C4T C5T 1012.199 115.200 !0.60 B -ANGLe C4T C5T C6T 1012.199 118.000 !0.60 B -ANGLe C5T C6T N1T 1012.199 123.700 !0.60 B -ANGLe N1T C2T ON 569.362 123.100 !0.80 B -ANGLe N3T C2T ON 1012.199 122.300 !0.60 B -ANGLe N3T C4T ON 1012.199 119.900 !0.60 B -ANGLe C5T C4T ON 743.656 124.900 !0.70 B -ANGLe C4T C5T CC3E 1012.199 119.000 !0.60 B -ANGLe C6T C5T CC3E 1012.199 122.900 !0.60 B -ANGLe C6T N1T C1R 488.878 120.400 !1.50 B scale from sugar -ANGLe C2T N1T C1R 429.678 118.200 !1.60 B scale from sugar -ANGLe C6T N1T C1D 488.878 120.400 !1.50 B !DNA -ANGLe C2T N1T C1D 429.678 118.200 !1.60 B -ANGLe C2T N3T HN $kchangle 116.500 !from param11.dna, 3*keq -ANGLe C4T N3T HN $kchangle 116.500 -ANGLe C5T CC3E HR $kchangle 109.50 -ANGLe HR CC3E HR $kchangle 109.44 -ANGLe N1T C6T HR $kchangle 119.52 -ANGLe C5T C6T HR $kchangle 119.52 - -!baseJ -ANGLe C6T C5T C3J 1457.566 117.400 -ANGLe C4T C5T C3J 1457.566 117.400 -ANGLe C5T C3J OSJ 743.656 124.900 -ANGLe C5T C3J H1J $kchangle 121.54 -ANGLe OH C3J H1J $kchangle 110.26 -ANGLe C3J C3J H1J $kchangle 109.56 -ANGLe C3J C3J H2J $kchangle 110.22 -ANGLe OSJ C3J H2J $kchangle 109.58 -ANGLe OSJ C3J H1J $kchangle 109.78 -ANGLe H1J C3J H1J $kchangle 109.58 -ANGLe CCJ C3J H1J $kchangle 109.64 -ANGLe CCJ CDJ H4J $kchangle 128.48 -ANGLe CJ NJ HN $kchangle 117.55 -ANGLe OH C3J C3J $kchangle 110.19 -ANGLe C3J C3J C3J $kchangle 111.51 -ANGLe C3J C3J OSJ $kchangle 107.97 -ANGLe C3J OSJ C3J $kchangle 112.48 -ANGLe C3J OH HO $kchangle 107.30 -ANGLe OSJ C3J OSJ $kchangle 108.29 -ANGLe OSJ C3J CCJ $kchangle 108.90 -ANGLe C3J CCJ CJ $kchangle 117.76 -ANGLe C3J CCJ CDJ $kchangle 119.45 -ANGLe CCJ CJ NJ $kchangle 112.70 -ANGLe CCJ CJ OJ $kchangle 123.93 -ANGLe CCJ CDJ NJ $kchangle 121.33 -ANGLe CJ CCJ CDJ $kchangle 121.35 -ANGLe CJ NJ CJ $kchangle 127.08 -ANGLe NJ CJ OJ $kchangle 123.05 -ANGLe NJ CJ NJ $kchangle 113.56 -ANGLe CDJ NJ C3J $kchangle 120.85 -ANGLe CDJ NJ CJ $kchangle 123.27 -ANGLe NJ C3J C3J $kchangle 111.61 -ANGLe NJ C3J OSJ $kchangle 109.13 -ANGLe C3J NJ CJ $kchangle 120.69 - - -!adenine kq x_eq sigma -ANGLe C6A NC C2A 1012.199 118.600 !0.60 B -ANGLe NC C2A N3A 1457.566 129.300 !0.50 B -ANGLe C2A N3A C4A 1457.566 110.600 !0.50 B -ANGLe N3A C4A C5A 743.656 126.800 !0.70 B -ANGLe C4A C5A C6A 1457.566 117.000 !0.50 B -ANGLe C5A C6A NC 1457.566 117.700 !0.50 B -ANGLe C4A C5A N7A 1457.566 110.700 !0.50 B -ANGLe C5A N7A C8A 1457.566 103.900 !0.50 B -ANGLe N7A C8A N9A 1457.566 113.800 !0.50 B -ANGLe C8A N9A C4A 2277.447 105.800 !0.40 B -ANGLe N9A C4A C5A 2277.447 105.800 !0.40 B -ANGLe N3A C4A N9A 569.362 127.400 !0.80 B -ANGLe C6A C5A N7A 743.656 132.300 !0.70 B -ANGLe NC C6A N6A 1012.199 118.600 !0.60 B -ANGLe C5A C6A N6A 569.362 123.700 !0.80 B -ANGLe C8A N9A C1R 339.499 127.700 !1.80 B scale from sugar -ANGLe C4A N9A C1R 339.499 126.300 !1.80 B scale from sugar -ANGLe C8A N9A C1D 339.499 127.700 !1.80 B !DNA -ANGLe C4A N9A C1D 339.499 126.300 !1.80 B -ANGLe C6A N6A H2 105.000 120.000 !from param11.dna, 3*keq -ANGLe H2 N6A H2 105.000 120.000 -ANGLe N7A C8A HR $kchangle 123.16 -ANGLe N9A C8A HR $kchangle 123.16 -ANGLe NC C2A HR $kchangle 115.54 -ANGLe N3A C2A HR $kchangle 115.54 - -!purine kq x_eq sigma -ANGLe C6P NC C2P 1012.199 118.600 !0.60 B -ANGLe NC C2P N3P 1457.566 129.300 !0.50 B -ANGLe C2P N3P C4P 1457.566 110.600 !0.50 B -ANGLe N3P C4P C5P 743.656 126.800 !0.70 B -ANGLe C4P C5P C6P 1457.566 117.000 !0.50 B -ANGLe C5P C6P NC 1457.566 117.700 !0.50 B -ANGLe C4P C5P N7P 1457.566 110.700 !0.50 B -ANGLe C5P N7P C8P 1457.566 103.900 !0.50 B -ANGLe N7P C8P N9P 1457.566 113.800 !0.50 B -ANGLe C8P N9P C4P 2277.447 105.800 !0.40 B -ANGLe N9P C4P C5P 2277.447 105.800 !0.40 B -ANGLe N3P C4P N9P 569.362 127.400 !0.80 B -ANGLe C6P C5P N7P 743.656 132.300 !0.70 B -ANGLe NC C6P HR $kchangle 115.54 !0.60 B -ANGLe C5P C6P HR $kchangle 115.54 !0.80 B -ANGLe C8P N9P C1R 339.499 127.700 !1.80 B scale from sugar -ANGLe C4P N9P C1R 339.499 126.300 !1.80 B scale from sugar -ANGLe C8P N9P C1D 339.499 127.700 !1.80 B !DNA -ANGLe C4P N9P C1D 339.499 126.300 !1.80 B -ANGLe N7P C8P HR $kchangle 123.16 -ANGLe N9P C8P HR $kchangle 123.16 -ANGLe NC C2P HR $kchangle 115.54 -ANGLe N3P C2P HR $kchangle 115.54 - -!guanine kq x_eq sigma -ANGLe C6G NNA C2G 1012.199 125.100 !0.60 B -ANGLe NNA C2G N3G 1012.199 123.900 !0.60 B -ANGLe C2G N3G C4G 1457.566 111.900 !0.50 B -ANGLe N3G C4G C5G 1457.566 128.600 !0.50 B -ANGLe C4G C5G C6G 1012.199 118.800 !0.60 B -ANGLe C5G C6G NNA 1457.566 111.500 !0.50 B -ANGLe C4G C5G N7G 2277.447 110.800 !0.40 B -ANGLe C5G N7G C8G 1457.566 104.300 !0.50 B -ANGLe N7G C8G N9G 1457.566 113.100 !0.50 B -ANGLe C8G N9G C4G 2277.447 106.400 !0.40 B -ANGLe N9G C4G C5G 2277.447 105.400 !0.40 B -ANGLe N3G C4G N9G 1012.199 126.000 !0.60 B -ANGLe C6G C5G N7G 1012.199 130.400 !0.60 B -ANGLe NNA C2G N2G 449.866 116.20 !0.90 B -ANGLe N3G C2G N2G 743.656 119.900 !0.70 B -ANGLe NNA C6G O6G 1012.199 119.900 !0.60 B -ANGLe C5G C6G O6G 1012.199 128.600 !0.60 B -ANGLe C8G N9G C1R 650.874 127.000 !1.30 B scale from sugar -ANGLe C4G N9G C1R 650.874 126.500 !1.30 B scale from sugar -ANGLe C8G N9G C1D 650.874 127.000 !1.30 B !DNA -ANGLe C4G N9G C1D 650.874 126.500 !1.30 B -ANGLe C2G N2G H2 105.000 120.000 !from param11.dna, 3*keq -ANGLe H2 N2G H2 105.000 120.000 -ANGLe C2G NNA HN 105.000 119.300 -ANGLe C6G NNA HN 105.000 119.300 -ANGLe N7G C8G HR $kchangle 122.91 -ANGLe N9G C8G HR $kchangle 122.91 - -!uracile kq x_eq sigma -ANGLe C6U N1U C2U 1012.199 121.000 !0.60 B -ANGLe N1U C2U N3U 1012.199 114.900 !0.60 B -ANGLe C2U N3U C4U 1012.199 127.000 !0.60 B -ANGLe N3U C4U C5U 1012.199 114.600 !0.60 B -ANGLe C4U C5U C6U 1012.199 119.700 !0.60 B -ANGLe C5U C6U N1U 1457.566 122.700 !0.50 B -ANGLe N1U C2U ON 743.656 122.800 !0.70 B -ANGLe N3U C2U ON 743.656 122.200 !0.70 B -ANGLe N3U C4U ON 743.656 119.400 !0.70 B -ANGLe C5U C4U ON 1012.199 125.900 !0.60 B -ANGLe C6U N1U C1R 561.212 121.200 !1.40 B -ANGLe C2U N1U C1R 763.872 117.700 !1.20 B -ANGLe C6U N1U C1D 561.212 121.200 !1.40 B !DNA -ANGLe C2U N1U C1D 763.872 117.700 !1.20 B -ANGLe C4U ON HO 105.000 120.000 !from param11.dna, 3*keq -ANGLe C2U N3U HN 105.000 116.500 -ANGLe C4U N3U HN 105.000 116.500 -ANGLe N1U C6U HR $kchangle 119.38 -ANGLe C5U C6U HR $kchangle 119.38 -ANGLe C4U C5U HR $kchangle 119.56 -ANGLe C6U C5U HR $kchangle 119.56 - - -!IMPRopers to keep the two purine rings parallel: -!guanine -IMPRoper C8G C4G C5G NNA 250.0 2 180.000 -IMPRoper C8G C5G C4G C2G 250.0 2 180.000 -IMPRoper N3G C4G C5G N7G 250.0 2 180.000 -IMPRoper C6G C5G C4G N9G 250.0 2 180.000 -!adenine -IMPRoper C8A C4A C5A N9A 250.0 2 180.000 ! WYE AND PATCHED RESIDUES -IMPRoper C8A C5A C4A C2A 250.0 2 180.000 -IMPRoper C8A C4A C5A NC 250.0 2 180.000 -IMPRoper N3A C4A C5A N7A 250.0 2 180.000 -IMPRoper C6A C5A C4A N9A 250.0 2 180.000 -!purine -IMPRoper C8P C4P C5P N9P 250.0 2 180.000 ! WYE AND PATCHED RESIDUES -IMPRoper C8P C5P C4P C2P 250.0 2 180.000 -IMPRoper C8P C4P C5P NC 250.0 2 180.000 -IMPRoper N3P C4P C5P N7P 250.0 2 180.000 -IMPRoper C6P C5P C4P N9P 250.0 2 180.000 - - -!other base specific non-exch hydrogen IMPRopers -IMPRoper HR C4C C6C C5C $kchimpr 0 0.000 -IMPRoper HR N1C C5C C6C $kchimpr 0 0.000 -IMPRoper HR C4U C6U C5U $kchimpr 0 0.000 -IMPRoper HR N1U C5U C6U $kchimpr 0 0.000 -IMPRoper HR N1T C5T C6T $kchimpr 0 0.000 -IMPRoper HR N7A N9A C8A $kchimpr 0 0.000 -IMPRoper HR NC N3A C2A $kchimpr 0 0.000 -IMPRoper HR N7P N9P C8P $kchimpr 0 0.000 -IMPRoper HR NC N3P C2P $kchimpr 0 0.000 -IMPRoper HR NC C5P C6P $kchimpr 0 0.000 -IMPRoper HR N7G N9G C8G $kchimpr 0 0.000 - -!Impropers for ribose chirality -IMPRoper HR C2R O4R N9A $kchimpr 0 -65.000!C1R -IMPRoper HR C2R O4R N9P $kchimpr 0 -65.000!C1R -IMPRoper HR C2R O4R N9G $kchimpr 0 -65.000!C1R -IMPRoper HR C2R O4R N1C $kchimpr 0 -65.000!C1R -IMPRoper HR C2R O4R N1U $kchimpr 0 -65.000!C1R -IMPRoper HR C2R O4R N1T $kchimpr 0 -65.000!C1R - -IMPRoper HR C3R C1R O2R $kchimpr 0 65.000!C2R -IMPRoper HR C4R C2R O3R $kchimpr 0 60.300!C3R -IMPRoper HR C4R C2R OH $kchimpr 0 60.300!C3R; TERMINAL RES -IMPRoper HR C5R C3R O4R $kchimpr 0 70.300!C4R -IMPRoper HR O5R HR C4R $kchimpr 0 72.000!C5R; -IMPRoper HR OH HR C4R $kchimpr 0 72.000!C5R; TERMINAL RES - -!Impropers for deoxyribose chirality -IMPRoper HR C2D O4D N9A $kchimpr 0 -65.280!C1D -IMPRoper HR C2D O4D N9P $kchimpr 0 -65.280!C1D -IMPRoper HR C2D O4D N9G $kchimpr 0 -65.280!C1D -IMPRoper HR C2D O4D N1C $kchimpr 0 -65.280!C1D -IMPRoper HR C2D O4D N1T $kchimpr 0 -65.280!C1D -IMPRoper HR C2D O4D N1U $kchimpr 0 -65.280!C1D - -IMPRoper HR C3D HR C1D $kchimpr 0 -73.500!C2D -IMPRoper HR C3R HR C1D $kchimpr 0 -73.500!C2D ! for 3ter terminus -IMPRoper HR C4D C2D O3R $kchimpr 0 62.660!C3D -IMPRoper HR C4D C2D OH $kchimpr 0 62.660!C3D; TERMINAL RES -IMPRoper HR C5R C3D O4D $kchimpr 0 70.220!C4D -IMPRoper HR C5R C3R O4D $kchimpr 0 70.220!C4D -IMPRoper HR C5D C3D O4D $kchimpr 0 70.220!C4D -IMPRoper HR C5D C3R O4D $kchimpr 0 70.220!C4D ! for 3ter terminus -IMPRoper HR O5R HR C4D $kchimpr 0 71.430!C5D; -IMPRoper HR OH HR C4D $kchimpr 0 71.430!C5D; TERMINAL RES - -!Impropers taken from param11.dna , 3*kq -IMPRoper C5R X X C2R 94.5 0 35.260 -IMPRoper C5R X X C1R 94.5 0 35.260 -IMPRoper OH X X C3R 94.5 0 35.260 -IMPRoper OH X X C4R 94.5 0 35.260 -IMPRoper OH X X C1R 94.5 0 35.260 -IMPRoper O3R X X C3R 94.5 0 35.260 -IMPRoper O5R X X C1R 94.5 0 35.260 -IMPRoper O2R X X C2R 94.5 0 35.260 -IMPRoper C4R O5R C1R N1T 94.5 0 35.260 -IMPRoper C4R O5R C1R N1C 94.5 0 35.260 -IMPRoper C4R O5R C1R N9G 94.5 0 35.260 -IMPRoper C4R O5R C1R N9A 94.5 0 35.260 -IMPRoper C4R O5R C1R N9P 94.5 0 35.260 -IMPRoper C5R O4R C3R C4R 94.5 0 35.260 -IMPRoper N1T C2R O4R C1R 94.5 0 35.260 -IMPRoper N1C C2R O4R C1R 94.5 0 35.260 -IMPRoper N9A C2R O4R C1R 94.5 0 35.260 -IMPRoper N9P C2R O4R C1R 94.5 0 35.260 -IMPRoper N9G C2R O4R C1R 94.5 0 35.260 -IMPRoper C4R O5R C1R N1U 94.5 0 35.260 -IMPRoper N1U C2R O4R C1R 94.5 0 35.260 - -IMPRoper C5D X X C2D 94.5 0 35.260 !DNA -IMPRoper C5D X X C1D 94.5 0 35.260 -IMPRoper OH X X C3D 94.5 0 35.260 -IMPRoper OH X X C3R 94.5 0 35.260 ! for 3ter terminus -IMPRoper OH X X C4D 94.5 0 35.260 -IMPRoper OH X X C1D 94.5 0 35.260 -IMPRoper O3R X X C3D 94.5 0 35.260 -IMPRoper O3R X X C3R 94.5 0 35.260 ! for 3ter terminus -IMPRoper O5R X X C1D 94.5 0 35.260 -IMPRoper C4D O5R C1D N1T 94.5 0 35.260 -IMPRoper C4D O5R C1D N1C 94.5 0 35.260 -IMPRoper C4D O5R C1D N9G 94.5 0 35.260 -IMPRoper C4D O5R C1D N9A 94.5 0 35.260 -IMPRoper C4D O5R C1D N9P 94.5 0 35.260 -IMPRoper C5D O4D C3D C4D 94.5 0 35.260 -IMPRoper C5D O4D C3R C4D 94.5 0 35.260 ! for 3ter terminus -IMPRoper N1T C2D O4D C1D 94.5 0 35.260 -IMPRoper N1C C2D O4D C1D 94.5 0 35.260 -IMPRoper N9A C2D O4D C1D 94.5 0 35.260 -IMPRoper N9P C2D O4D C1D 94.5 0 35.260 -IMPRoper N9G C2D O4D C1D 94.5 0 35.260 -IMPRoper C4D O5R C1D N1U 94.5 0 35.260 -IMPRoper N1U C2D O4D C1D 94.5 0 35.260 - -!the following impropers were taken from param11x.dna -!the higher kq was used to enforce the ring planarity -!cytosine -IMPRoper C4C X X ON 2400.0 0 0.000 -IMPRoper C4C X X N1C 250.0 0 0.000 -IMPRoper C6C X X NC 250.0 0 0.000 -IMPRoper C4C X X N2 2400.0 0 0.000 -IMPRoper C2C X X ON 2400.0 0 0.000 -!infer -IMPRoper C1R C2C C6C N1C 2400.0 0 0.000 -IMPRoper C1D C2C C6C N1C 2400.0 0 0.000 -IMPRoper N4C NC C5C C4C 2400.0 0 0.000 -IMPRoper C2C NC C4C C5C 250.0 0 0.000 -IMPRoper C5C C6C N1C C2C 250.0 0 0.000 -IMPRoper H2 C4C H2 N4C 250.0 0 0.000 -IMPRoper C5C C4C N4C H2 2000.0 0 0.000 - -!uracil -IMPRoper C4U X X ON 2400.0 0 0.000 -IMPRoper C4U X X N1U 250.0 0 0.000 -IMPRoper C6U X X N3U 250.0 0 0.000 -IMPRoper C4U X X N2 2400.0 0 0.000 -IMPRoper C2U X X ON 2400.0 0 0.000 -IMPRoper C1R C2U C6U N1U 2400.0 0 0.000 -IMPRoper C1D C2U C6U N1U 2400.0 0 0.000 -IMPRoper ON N3U C5U C4U 250.0 0 0.000 -IMPRoper C2U N3U C4U C5U 250.0 0 0.000 -IMPRoper C5U C6U N1U C2U 250.0 0 0.000 -IMPRoper H2 C4U H2 ON 250.0 0 0.000 -IMPRoper HN C2U C4U N3U 250.0 0 0.000 - -!thymidine -IMPRoper C4T X X ON 2400.0 0 0.000 -IMPRoper C4T X X N1T 250.0 0 0.000 -IMPRoper C6T X X N3T 250.0 0 0.000 -IMPRoper C4T X X N2 2400.0 0 0.000 -IMPRoper C2T X X ON 2400.0 0 0.000 -IMPRoper C1R C2T C6T N1T 2400.0 0 0.000 -IMPRoper C1D C2T C6T N1T 2400.0 0 0.000 -IMPRoper ON N3T C5T C4T 250.0 0 0.000 -IMPRoper C2T N3T C4T C5T 250.0 0 0.000 -IMPRoper C5T C6T N1T C2T 250.0 0 0.000 -IMPRoper H2 C4T H2 ON 250.0 0 0.000 -IMPRoper CC3E C4T C6T C5T 250.0 0 0.000 - -!basej -IMPRoper HR C6T C5T N1T 250.0 0 180.00 -IMPRoper HN C2T C4T NC 250.0 0 180.00 -IMPRoper HN N3T C2T C4T 250.0 0 180.00 -IMPRoper C4T C3J C5T C3J 250.0 0 180.00 -IMPRoper C3J C5T C4T C6T 250.0 0 180.00 -IMPRoper C5T N5Y C4T ON 250.0 0 180.00 -IMPRoper C2T C1D N1T C3J 250.0 0 180.00 -IMPRoper C5T HR C3J N1T 250.0 0 180.00 -IMPRoper NC N1T C2T ON 250.0 0 180.00 -IMPRoper H1J C3J OSJ C3J 500.0 0 66.8 -IMPRoper H1J OH C3J C3J 500.0 0 66.9 -IMPRoper H1J C3J OH C3J 500.0 0 66.8 -IMPRoper H1J H1J OH C3J 500.0 0 70.3 -IMPRoper H2J OSJ OSJ C3J 500.0 0 -67.6 - - -!infer -IMPRoper HN C2T C4T N3T 250.0 0 0.000 - -! The ring-spanning impropers have been left out. -!adenine -IMPRoper N2A N3A NC C2A 250.0 0 0.000 -IMPRoper H2 C2A H2 N2A 250.0 0 0.000 -IMPRoper C4A C5A N7A C8A 250.0 0 0.000 -IMPRoper C5A C4A N9A C8A 250.0 0 0.000 -IMPRoper C4A X X NC 250.0 0 0.000 -IMPRoper C2A X X N9A 250.0 0 0.000 -IMPRoper C2A X X C5A 250.0 0 0.000 -IMPRoper C6A C5A C4A N3A 250.0 0 0.000 -IMPRoper C5A X X N9A 250.0 0 0.000 -IMPRoper C6A X X N6A 2400.0 0 0.000 -IMPRoper H2 X X N6A 250.0 0 0.000 - -!infer -IMPRoper C1R C4A C8A N9A 2400.0 0 0.000 -IMPRoper C1D C4A C8A N9A 2400.0 0 0.000 -IMPRoper N9A C4A C5A N7A 250.0 0 0.000 -IMPRoper N7A C8A N9A C4A 250.0 0 0.000 -IMPRoper N3A C2A NC C6A 250.0 0 0.000 -IMPRoper C5A C6A N6A H2 2000.0 0 0.000 - -! The ring-spanning impropers have been left out. -!purine -IMPRoper N2P N3P NC C2P 250.0 0 0.000 -IMPRoper C4P C5P N7P C8P 250.0 0 0.000 -IMPRoper C5P C4P N9P C8P 250.0 0 0.000 -IMPRoper C4P X X NC 250.0 0 0.000 -IMPRoper C2P X X N9P 250.0 0 0.000 -IMPRoper C2P X X C5P 250.0 0 0.000 -IMPRoper C6P C5P C4P N3P 250.0 0 0.000 -IMPRoper C5P X X N9P 250.0 0 0.000 - -!infer -IMPRoper C1R C4P C8P N9P 2400.0 0 0.000 -IMPRoper C1D C4P C8P N9P 2400.0 0 0.000 -IMPRoper N9P C4P C5P N7P 250.0 0 0.000 -IMPRoper N7P C8P N9P C4P 250.0 0 0.000 -IMPRoper N3P C2P NC C6P 250.0 0 0.000 - -! The ring-spanning impropers have been left out. -!guanine -IMPRoper C4G C5G N7G C8G 250.0 0 0.000 -IMPRoper C5G C4G N9G C8G 250.0 0 0.000 -IMPRoper C4G X X NNA 250.0 0 0.000 -IMPRoper C2G X X N9G 250.0 0 0.000 -IMPRoper C2G X X C5G 250.0 0 0.000 -IMPRoper C6G C5G C4G N3G 250.0 0 0.000 -IMPRoper C5G X X N9G 250.0 0 0.000 -IMPRoper C6G X X O6G 2400.0 0 0.000 -IMPRoper C2G X X N2G 2400.0 0 0.000 - -!infer -IMPRoper C1R C4G C8G N9G 2400.0 0 0.000 -IMPRoper C1D C4G C8G N9G 2400.0 0 0.000 -IMPRoper N9G C4G C5G N7G 250.0 0 0.000 -IMPRoper N7G C8G N9G C4G 250.0 0 0.000 -IMPRoper N3G C2G NNA C6G 250.0 0 0.000 -IMPRoper H2 H2 C2G N2G 250.0 0 0.000 -IMPRoper HN C2G C6G NNA 2000.0 0 0.000 -IMPRoper N3G C2G N2G H2 2000.0 0 0.000 - -!dihedrals baseJ -DIHEdral X C3J OSJ X 2.0 3 0.0 - - -if ($par_nonbonded eq "PROLSQ") then -! type 2 x van der Waals radius correction applied for hbond -evaluate ($vdw_radius_C= 3.7) -evaluate ($vdw_radius_N= 3.0) {-0.1} -evaluate ($vdw_radius_O= 2.9) {-0.1} -evaluate ($vdw_radius_S= 3.6) -evaluate ($vdw_radius_FE= 2.4) -evaluate ($vdw_radius_H= 1.6) {!!!-0.8 MN} -evaluate ($vdw_radius_HH= 1.6) {-0.8} -evaluate ($vdw_radius_P= 3.8) -evaluate ($vdw_radius_I= 4.3) -evaluate ($vdw_radius_C_SP2= 3.4) - - -{ convert radii into sigmas } -evaluate ($vdw_radius_C = $vdw_radius_C / 2^(1/6)) -evaluate ($vdw_radius_N = $vdw_radius_N / 2^(1/6)) -evaluate ($vdw_radius_O = $vdw_radius_O / 2^(1/6)) -evaluate ($vdw_radius_S = $vdw_radius_S / 2^(1/6)) -evaluate ($vdw_radius_FE = $vdw_radius_FE / 2^(1/6)) -evaluate ($vdw_radius_H = $vdw_radius_H / 2^(1/6)) -evaluate ($vdw_radius_HH = $vdw_radius_HH / 2^(1/6)) -evaluate ($vdw_radius_P = $vdw_radius_P / 2^(1/6)) -evaluate ($vdw_radius_I = $vdw_radius_I / 2^(1/6)) -evaluate ($vdw_radius_C_SP2=$vdw_radius_C_SP2/ 2^(1/6)) - -{ compute 1-4 sigmas } -evaluate ($vdw_radius14_C = $vdw_radius_C -0.3/ 2^(1/6)) -evaluate ($vdw_radius14_N = $vdw_radius_N -0.3/ 2^(1/6)) -evaluate ($vdw_radius14_O = $vdw_radius_O -0.3/ 2^(1/6)) -evaluate ($vdw_radius14_S = $vdw_radius_S -0.3/ 2^(1/6)) -evaluate ($vdw_radius14_FE = $vdw_radius_FE -0.3/ 2^(1/6)) -evaluate ($vdw_radius14_H = $vdw_radius_H -0.3/ 2^(1/6)) -evaluate ($vdw_radius14_HH = $vdw_radius_HH -0.3/ 2^(1/6)) -evaluate ($vdw_radius14_P = $vdw_radius_P -0.3/ 2^(1/6)) -evaluate ($vdw_radius14_I = $vdw_radius_I -0.3/ 2^(1/6)) -evaluate ($vdw_radius14_C_SP2=$vdw_radius_C_SP2-0.3/ 2^(1/6)) - -evaluate ($vdw_eps=0.1) - -! -! eps sigma eps(1:4) sigma(1:4) -NONBonded C5R $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C1R $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C2R $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C3R $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C4R $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C - -NONBonded C5D $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C1D $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C2D $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C3D $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C4D $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C - -NONBonded HN $vdw_eps $vdw_radius_HH $vdw_eps $vdw_radius14_HH -NONBonded H2 $vdw_eps $vdw_radius_HH $vdw_eps $vdw_radius14_HH -NONBonded HO $vdw_eps $vdw_radius_HH $vdw_eps $vdw_radius14_HH -NONBonded HR $vdw_eps $vdw_radius_H $vdw_eps $vdw_radius14_H -! -NONBonded O3R $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded O4R $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded O4D $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded O5R $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded O1P $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded O2P $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded O1PH $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded O2PH $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O - -NONBonded P $vdw_eps $vdw_radius_P $vdw_eps $vdw_radius14_P - -NONBonded C2 $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C3 $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded CB $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded CE $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded CH $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C - -NONBonded N2 $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N3U $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded NNA $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded NB $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded NC $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N - -NONBonded NH2E $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded NS $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N1T $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N3T $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N1C $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N9A $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N9G $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N1U $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N - -NONBonded ON $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded O2R $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded OH $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded O5H $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O - -NONBonded SD $vdw_eps $vdw_radius_S $vdw_eps $vdw_radius14_S - -NONBonded C6C $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C5C $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C4C $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C2C $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C6U $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C5U $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C4U $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C2U $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C8A $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C6A $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C5A $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C4A $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C2A $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C8G $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C6G $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C5G $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C4G $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C2G $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C6T $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C5T $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C4T $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C2T $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C - -NONBonded N4C $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded O4U $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded N7G $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N3G $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N2G $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N3A $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N7A $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N6A $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded O6G $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded CC3E $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded N2A $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N - -NONBonded I5U $vdw_eps $vdw_radius_I $vdw_eps $vdw_radius14_I - - -elseif ($par_nonbonded eq "OPLSX") then -! these are OPLS values derived from W.L. Jorgensen. 2/92 -! included in 2007 by Henry Jonker -{ suggested values for refinement in H2O - NBONds - CUTNB=12 WMIN=1.5 - REPEl = 0.0 cdie shift - TOLErance = 0.5 NBXMOD = 5 - ctonnb=5.5 ctofnb=11.0 - END -} -evaluate ($repel_radius = 0.0) - -NONBonded C5R 0.050 3.800 0.006 3.800 ! opls CT -NONBonded C1R 0.050 3.800 0.006 3.800 ! opls CT -NONBonded C2R 0.050 3.800 0.006 3.800 ! opls CT -NONBonded C3R 0.050 3.800 0.006 3.800 ! opls CT -NONBonded C4R 0.050 3.800 0.006 3.800 ! opls CT - -NONBonded C5D 0.050 3.800 0.006 3.800 ! opls CT -NONBonded C1D 0.050 3.800 0.006 3.800 ! opls CT -NONBonded C2D 0.050 3.800 0.006 3.800 ! opls CT -NONBonded C3D 0.050 3.800 0.006 3.800 ! opls CT -NONBonded C4D 0.050 3.800 0.006 3.800 ! opls CT - -NONBonded H 0.050 0.500 0.004 0.500 -NONBonded HA 0.050 0.500 0.004 0.500 -NONBonded HR 0.050 0.500 0.004 0.500 -NONBonded HC 0.050 0.500 0.004 0.500 -NONBonded HN 0.050 0.500 0.004 0.500 -NONBonded H2 0.050 0.500 0.004 0.500 -NONBonded HO 0.050 0.500 0.004 0.500 - -NONBonded O3R 0.170 3.000 0.021 3.000 ! opls OS -NONBonded O4R 0.170 3.000 0.021 3.000 ! opls OS -NONBonded O4D 0.170 3.000 0.021 3.000 ! opls OS -NONBonded O5R 0.170 3.000 0.021 3.000 ! opls OS -NONBonded O1P 0.210 2.960 0.026 2.960 ! opls O2 -NONBonded O2P 0.210 2.960 0.026 2.960 ! opls O2 -NONBonded O2R 0.170 3.070 0.021 3.070 ! opls OH -NONBonded ON 0.210 2.960 0.026 2.960 ! opls O -NONBonded O6G 0.210 2.960 0.026 2.960 ! opls O - -NONBonded P 0.200 3.740 0.025 3.740 ! opls P - -NONBonded N2 0.170 3.250 0.021 3.250 ! opls N2 -NONBonded N4C 0.170 3.250 0.021 3.250 ! opls N2 -NONBonded N2G 0.170 3.250 0.021 3.250 ! opls N2 -NONBonded N6A 0.170 3.250 0.021 3.250 ! opls N2 - -NONBonded N3U 0.170 3.250 0.021 3.250 ! opls NA -NONBonded N3T 0.170 3.250 0.021 3.250 ! opls NA -NONBonded NNA 0.170 3.250 0.021 3.250 ! opls NA -NONBonded N1C 0.170 3.250 0.021 3.250 ! opls NA -NONBonded N9A 0.170 3.250 0.021 3.250 ! opls NA -NONBonded N9G 0.170 3.250 0.021 3.250 ! opls NA -NONBonded N1U 0.170 3.250 0.021 3.250 ! opls NA -NONBonded N1T 0.170 3.250 0.021 3.250 ! opls NA - -NONBonded N7G 0.170 3.250 0.021 3.250 ! opls NB -NONBonded N7A 0.170 3.250 0.021 3.250 ! opls NB - -NONBonded NC 0.170 3.250 0.021 3.250 ! opls NC -NONBonded N3G 0.170 3.250 0.021 3.250 ! opls NC -NONBonded N3A 0.170 3.250 0.021 3.250 ! opls NC - -NONBonded C6C 0.080 3.500 0.010 3.500 ! opls CM -NONBonded C5C 0.080 3.500 0.010 3.500 ! opls CM -NONBonded C4C 0.080 3.500 0.010 3.500 ! opls CA -NONBonded C2C 0.105 3.750 0.013 3.750 ! opls C -NONBonded C6U 0.080 3.500 0.010 3.500 ! opls CM -NONBonded C5U 0.080 3.500 0.010 3.500 ! opls CM -NONBonded C4U 0.105 3.750 0.013 3.750 ! opls C -NONBonded C2U 0.105 3.750 0.013 3.750 ! opls C -NONBonded C8A 0.080 3.500 0.010 3.500 ! opls CK -NONBonded C6A 0.080 3.500 0.010 3.500 ! opls CA -NONBonded C5A 0.080 3.500 0.010 3.500 ! opls CB -NONBonded C4A 0.080 3.500 0.010 3.500 ! opls CB -NONBonded C2A 0.080 3.500 0.010 3.500 ! opls CA -NONBonded C8G 0.080 3.500 0.010 3.500 ! opls CK -NONBonded C6G 0.105 3.750 0.013 3.750 ! opls C -NONBonded C5G 0.080 3.500 0.010 3.500 ! opls CB -NONBonded C4G 0.080 3.500 0.010 3.500 ! opls CB -NONBonded C2G 0.080 3.500 0.010 3.500 ! opls CA -NONBonded C6T 0.080 3.500 0.010 3.500 ! opls CM -NONBonded C5T 0.080 3.500 0.010 3.500 ! opls CM -NONBonded C4T 0.105 3.750 0.013 3.750 ! opls C -NONBonded C2T 0.105 3.750 0.013 3.750 ! opls C -NONBonded CC3E 0.080 3.500 0.010 3.500 ! opls CT - -! I don't know why the next ones are there; probably old parameters HJ -NONBonded C2 0.118 3.800 0.015 3.800 ! opls C2 -NONBonded C3 0.160 3.910 0.020 3.910 ! opls C3 -NONBonded CB 0.145 3.750 0.018 3.750 ! opls CB -NONBonded CE 0.080 3.500 0.010 3.500 ! opls CA -NONBonded CH 0.080 3.800 0.010 3.800 ! opls CH -NONBonded NB 0.170 3.250 0.021 3.250 ! opls NB -NONBonded NH2E 0.170 3.250 0.021 3.250 ! opls N2 -NONBonded NS 0.170 3.250 0.021 3.250 ! opls NA -NONBonded N2A 0.170 3.250 0.021 3.250 ! opls N2 -NONBonded OH 0.170 3.070 0.021 3.070 ! opls OH -NONBonded O5H 0.170 3.070 0.021 3.070 ! opls OH -NONBonded O4U 0.210 2.960 0.026 2.960 ! opls O -NONBonded O1PH 0.170 3.070 0.021 3.070 ! opls OH -NONBonded O2PH 0.170 3.070 0.021 3.070 ! opls OH -NONBonded SD 0.250 3.550 0.031 3.550 ! opls S - -!basej -NONBonded OH 0.210 3.066 0.105 3.066 -NONBonded C3J 0.109 3.400 0.055 3.400 -NONBonded OSJ 0.170 3.000 0.085 3.000 -NONBonded CCJ 0.086 3.400 0.043 3.400 -NONBonded CJ 0.086 3.400 0.043 3.400 -NONBonded NJ 0.170 3.250 0.085 3.250 -NONBonded OJ 0.210 2.960 0.105 2.960 -NONBonded CDJ 0.086 3.400 0.043 3.400 -NONBonded P 0.200 3.742 0.100 3.742 -NONBonded HO 0.000 0.000 0.000 0.000 -NONBonded H1J 0.016 2.471 0.008 2.471 -NONBonded H2J 0.016 2.293 0.008 2.293 -NONBonded HN 0.016 1.069 0.008 1.069 -NONBonded H4J 0.016 2.511 0.008 2.511 -NONBonded HCJ 0.016 2.650 0.008 2.650 - - -else -! Lennard-Jones parameters -! ------1-4------- -! epsilon sigma epsilon sigma -! (Kcal/mol) (A) (Kcal/mol) (A) -! Taken from Rossky Karplus and Rahman BIOPOLY (1979) -! 0.05 ADDED TO RADII TO IMPRoperOVE ON NUCL.ACID STACKING/LN -! -! eps sigma eps(1:4) sigma(1:4) -NONBonded C5R 0.0900 3.2970 0.0900 3.2970 -NONBonded C1R 0.0900 3.2970 0.0900 3.2970 -NONBonded C2R 0.0900 3.2970 0.0900 3.2970 -NONBonded C3R 0.0900 3.2970 0.0900 3.2970 -NONBonded C4R 0.0900 3.2970 0.0900 3.2970 - -NONBonded C5D 0.0900 3.2970 0.0900 3.2970 !DNA -NONBonded C1D 0.0900 3.2970 0.0900 3.2970 -NONBonded C2D 0.0900 3.2970 0.0900 3.2970 -NONBonded C3D 0.0900 3.2970 0.0900 3.2970 -NONBonded C4D 0.0900 3.2970 0.0900 3.2970 - -NONBonded HN 0.0045 1.6040 0.0045 1.6040 -NONBonded H2 0.0045 1.6040 0.0045 1.6040 -NONBonded HR 0.0045 1.6040 0.0045 1.6040 -! -! give it the same as th Hn from RKR -NONBonded HO 0.0045 1.6040 0.0045 1.6040 - -! -! THIS STILL IS AN EXTENDED ATOM -NONBonded O3R 0.2304 2.7290 0.2304 2.7290 -NONBonded O4R 0.2304 2.7290 0.2304 2.7290 -NONBonded O4D 0.2304 2.7290 0.2304 2.7290 -NONBonded O5R 0.2304 2.7290 0.2304 2.7290 -NONBonded O1P 0.2304 2.7290 0.2304 2.7290 -NONBonded O2P 0.2304 2.7290 0.2304 2.7290 -NONBonded P 0.5849 3.3854 0.5849 3.3854 - -!bases -NONBonded C2 0.0900 3.2970 0.0900 3.2970 -NONBonded C3 0.0900 3.2970 0.0900 3.2970 -NONBonded CB 0.0900 3.2970 0.0900 3.2970 -NONBonded CE 0.0900 3.2970 0.0900 3.2970 -NONBonded CH 0.0900 3.2970 0.0900 3.2970 - -NONBonded N2 0.1600 2.8591 0.1600 2.8591 -NONBonded N3U 0.1600 2.8591 0.1600 2.8591 -NONBonded N3T 0.1600 2.8591 0.1600 2.8591 -NONBonded NNA 0.1600 2.8591 0.1600 2.8591 -NONBonded NB 0.1600 2.8591 0.1600 2.8591 -NONBonded NC 0.1600 2.8591 0.1600 2.8591 - -NONBonded NH2E 0.1600 3.0291 0.1600 3.0291 -NONBonded NS 0.1600 2.8591 0.1600 2.8591 -NONBonded N1T 0.1600 2.8591 0.1600 2.8591 -NONBonded N1C 0.1600 2.8591 0.1600 2.8591 -NONBonded N9A 0.1600 2.8591 0.1600 2.8591 -NONBonded N9P 0.1600 2.8591 0.1600 2.8591 -NONBonded N9G 0.1600 2.8591 0.1600 2.8591 -NONBonded N1U 0.1600 2.8591 0.1600 2.8591 -NONBonded ON 0.2304 2.7290 0.2304 2.7290 -NONBonded O2R 0.2304 2.7290 0.2304 2.7290 -NONBonded OH 0.2304 2.5508 0.2304 2.5508 -NONBonded SD 0.3515 2.6727 0.3515 2.6727 ! G U E S S -NONBonded O2 0.2304 2.7290 0.2304 2.7290 - -! NEW -NONBonded C6C 0.0900 3.2970 0.0900 3.2970 -NONBonded C5C 0.0900 3.2970 0.0900 3.2970 -NONBonded C4C 0.0900 3.2970 0.0900 3.2970 -NONBonded C2C 0.0900 3.2970 0.0900 3.2970 -NONBonded C6U 0.0900 3.2970 0.0900 3.2970 -NONBonded C5U 0.0900 3.2970 0.0900 3.2970 -NONBonded C4U 0.0900 3.2970 0.0900 3.2970 -NONBonded C2U 0.0900 3.2970 0.0900 3.2970 -NONBonded C8A 0.0900 3.2970 0.0900 3.2970 -NONBonded C6A 0.0900 3.2970 0.0900 3.2970 -NONBonded C5A 0.0900 3.2970 0.0900 3.2970 -NONBonded C4A 0.0900 3.2970 0.0900 3.2970 -NONBonded C2A 0.0900 3.2970 0.0900 3.2970 -NONBonded C8P 0.0900 3.2970 0.0900 3.2970 -NONBonded C6P 0.0900 3.2970 0.0900 3.2970 -NONBonded C5P 0.0900 3.2970 0.0900 3.2970 -NONBonded C4P 0.0900 3.2970 0.0900 3.2970 -NONBonded C2P 0.0900 3.2970 0.0900 3.2970 -NONBonded C8G 0.0900 3.2970 0.0900 3.2970 -NONBonded C6G 0.0900 3.2970 0.0900 3.2970 -NONBonded C5G 0.0900 3.2970 0.0900 3.2970 -NONBonded C4G 0.0900 3.2970 0.0900 3.2970 -NONBonded C2G 0.0900 3.2970 0.0900 3.2970 -NONBonded C6T 0.0900 3.2970 0.0900 3.2970 -NONBonded C5T 0.0900 3.2970 0.0900 3.2970 -NONBonded C4T 0.0900 3.2970 0.0900 3.2970 -NONBonded C2T 0.0900 3.2970 0.0900 3.2970 -NONBonded N4C 0.1600 2.8591 0.1600 2.8591 -NONBonded O4U 0.2304 2.7290 0.2304 2.7290 -NONBonded N7G 0.1600 2.8591 0.1600 2.8591 -NONBonded N3G 0.1600 2.8591 0.1600 2.8591 -NONBonded N2G 0.1600 2.8591 0.1600 2.8591 -NONBonded N3A 0.1600 2.8591 0.1600 2.8591 -NONBonded N7A 0.1600 2.8591 0.1600 2.8591 -NONBonded N6A 0.1600 2.8591 0.1600 2.8591 -NONBonded O6G 0.2304 2.7290 0.2304 2.7290 -NONBonded CC3E 0.0900 3.2970 0.0900 3.2970 -NONBonded N2A 0.1600 2.8591 0.1600 2.8591 -NONBonded N2P 0.1600 2.8591 0.1600 2.8591 -NONBonded N3P 0.1600 2.8591 0.1600 2.8591 -NONBonded N7P 0.1600 2.8591 0.1600 2.8591 - -! special solute-solute hydrogen bonding potential parameters -!AEXP 4 -!REXP 6 - -!HAEX 4 - -!AAEX 2 -! "all" possible combinations of HB-pairs in nucleic acids: -! WELL DEPTHS DEEPENED BY 0.5 KCAL TO IMPROVE BASEPAIR ENERGIES /LN -! AND DISTANCES INCREASED BY 0.05 -! Emin Rmin -! (Kcal/mol) (A) -!hbond N* O* -14.0 2.95 -!hbond N* N* -14.5 3.05 -!hbond O* O* -15.75 2.80 -!hbond O* N* -15.50 2.90 - -! the following NBFIXes are for DNA-DNA hydrogen bonding - -! terms -! ------1-4------ -! A B A B -! [Kcal/(mol A^12)] [Kcal/(mol A^6)] -! -nbfix HO ON 0.05 0.1 0.05 0.1 -nbfix HO O3R 0.05 0.1 0.05 0.1 -nbfix HO O5R 0.05 0.1 0.05 0.1 -nbfix HO OH 0.05 0.1 0.05 0.1 -nbfix HO O2R 0.05 0.1 0.05 0.1 -nbfix HO NC 0.05 0.1 0.05 0.1 - - -nbfix HR ON 0.05 0.1 0.05 0.1 -nbfix HR O2 0.05 0.1 0.05 0.1 -nbfix HR O5R 0.05 0.1 0.05 0.1 -nbfix HR O4R 0.05 0.1 0.05 0.1 -nbfix HR O4D 0.05 0.1 0.05 0.1 -nbfix HR O3R 0.05 0.1 0.05 0.1 -nbfix HR O2R 0.05 0.1 0.05 0.1 -nbfix HR OH 0.05 0.1 0.05 0.1 -nbfix HR N7A 0.05 0.1 0.05 0.1 -nbfix HR N7P 0.05 0.1 0.05 0.1 -nbfix HR N7G 0.05 0.1 0.05 0.1 -nbfix HR N3A 0.05 0.1 0.05 0.1 -nbfix HR N3P 0.05 0.1 0.05 0.1 -nbfix HR N3G 0.05 0.1 0.05 0.1 - - -nbfix HN ON 0.05 0.1 0.05 0.1 -nbfix HN O2R 0.05 0.1 0.05 0.1 -nbfix HN OH 0.05 0.1 0.05 0.1 -nbfix HN NC 0.05 0.1 0.05 0.1 - -nbfix H2 ON 0.05 0.1 0.05 0.1 -nbfix H2 O2R 0.05 0.1 0.05 0.1 -nbfix H2 OH 0.05 0.1 0.05 0.1 - -nbfix H2 NC 0.05 0.1 0.05 0.1 - -end if - - -set message=$old_message echo=$old_echo end - diff --git a/src/haddock/modules/sampling/rigidbody/cns/toppar/fragment_probes.param b/src/haddock/modules/sampling/rigidbody/cns/toppar/fragment_probes.param deleted file mode 100644 index 12c89f686..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/toppar/fragment_probes.param +++ /dev/null @@ -1,518 +0,0 @@ -Remarks Parameters for Fragment-based Ligand Binding Site Mapping -Remarks created by acpype (Rev: 7268) on Mon Apr 13 10:01:53 2015 - -set echo=false end - -{ Bonds: atomType1 atomType2 kb r0 } -BOND c__ n__ 478.2 1.3450 -BOND c__ o__ 648.0 1.2140 -BOND c__ c3__ 328.3 1.5080 -BOND c__ ca__ 349.7 1.4870 -BOND c__ h4__ 310.5 1.1123 -BOND c__ h5__ 319.4 1.1053 -BOND n__ hn__ 410.2 1.0090 -BOND c1__ c3__ 368.3 1.4700 -BOND c3__ n__ 330.6 1.4600 -BOND c3__ c3__ 303.1 1.5350 -BOND c3__ h1__ 335.9 1.0930 -BOND c3__ hc__ 337.3 1.0920 -BOND c3__ oh__ 314.1 1.4260 -BOND c3__ os__ 301.5 1.4390 -BOND ca__ ca__ 478.4 1.3870 -BOND ca__ ha__ 344.3 1.0870 -BOND ca__ oh__ 386.1 1.3620 -BOND n1__ c1__ 1014.5 1.1380 -BOND n3__ c3__ 320.6 1.4700 -BOND n3__ hn__ 394.1 1.0180 -BOND oh__ ho__ 369.6 0.9740 -{ Bonds: from Cagliari } -BOND C_ O_ 648.0 1.2140 -BOND C_ CT_ 328.3 1.5080 -BOND C_ O2_ 648.0 1.2140 -BOND S_ CM_ 280.0 1.7360 -BOND CD_ C_ 449.9 1.4060 -BOND CD_ N_ 390.5 1.4070 -BOND CM_ CD_ 549.0 1.3500 -BOND CM_ CT_ 317.0 1.5100 -BOND CM_ HA_ 367.0 1.0800 -BOND CT_ N_ 330.6 1.4600 -BOND CT_ S_ 227.0 1.8100 -BOND CT_ CT_ 303.1 1.5350 -BOND CT_ H1_ 335.9 1.0930 -BOND CT_ HC_ 337.3 1.0920 -BOND CT_ HP_ 340.0 1.0900 -BOND CT_ N3_ 367.0 1.4710 -BOND CT_ OH_ 314.1 1.4260 -BOND N3_ H_ 434.0 1.0100 -BOND NT_ H_ 434.0 1.0100 -BOND NT_ CM_ 486.3 1.3400 -BOND NT_ CT_ 367.0 1.4710 -BOND OH_ HO_ 369.6 0.9740 -BOND N_ H_ 410.2 1.0090 -BOND CA_ HA_ 344.3 1.0870 -BOND C_ N_ 478.2 1.3450 -BOND CM_ OH_ 425.4 1.3330 -BOND CD_ CT_ 317.0 1.5100 -BOND C_ CA_ 349.7 1.4870 -BOND CT_ CA_ 317.0 1.5100 -BOND CA_ CA_ 478.4 1.3870 -BOND CA_ OH_ 386.1 1.3620 -BOND CA_ N2_ 481.0 1.3400 -BOND N2_ CT_ 337.0 1.4630 - -{ Angles: aType1 aType2 aType3 kt t0 } -ANGLe c__ n__ hn__ 49.2 118.46 -ANGLe c__ c3__ hc__ 47.2 109.68 -ANGLe c__ ca__ ca__ 64.6 120.14 -ANGLe n__ c__ n__ 74.8 113.38 -ANGLe n__ c__ c3__ 67.9 115.15 -ANGLe n__ c__ h5__ 52.4 112.19 -ANGLe n__ c3__ h1__ 49.8 109.32 -ANGLe o__ c__ n__ 75.8 122.03 -ANGLe o__ c__ c3__ 68.0 123.11 -ANGLe o__ c__ ca__ 68.7 123.44 -ANGLe o__ c__ h4__ 54.3 120.93 -ANGLe o__ c__ h5__ 53.9 123.26 -ANGLe c1__ c3__ hc__ 48.2 109.75 -ANGLe c3__ c__ c3__ 62.8 116.05 -ANGLe c3__ c__ h4__ 46.1 114.40 -ANGLe c3__ n__ c__ 63.9 121.35 -ANGLe c3__ n__ c3__ 63.1 115.56 -ANGLe c3__ c3__ c3__ 63.2 110.63 -ANGLe c3__ c3__ h1__ 46.4 110.07 -ANGLe c3__ c3__ hc__ 46.4 110.05 -ANGLe c3__ c3__ oh__ 67.7 109.43 -ANGLe c3__ n3__ hn__ 47.1 109.92 -ANGLe c3__ oh__ ho__ 47.1 108.16 -ANGLe c3__ os__ c3__ 62.4 112.45 -ANGLe ca__ c__ h4__ 46.5 115.14 -ANGLe ca__ ca__ ca__ 67.2 119.97 -ANGLe ca__ ca__ ha__ 48.5 120.01 -ANGLe ca__ ca__ oh__ 69.8 119.94 -ANGLe ca__ oh__ ho__ 48.9 109.47 -ANGLe h1__ c3__ h1__ 39.2 109.55 -ANGLe h1__ c3__ oh__ 51.0 109.88 -ANGLe hc__ c3__ hc__ 39.4 108.35 -ANGLe hn__ n__ hn__ 39.7 117.85 -ANGLe hn__ n3__ hn__ 41.3 107.13 -ANGLe n1__ c1__ c3__ 58.1 178.50 -ANGLe n3__ c3__ h1__ 49.4 109.92 -ANGLe os__ c3__ h1__ 50.8 108.82 -{ Angles: from Cagliari } -ANGLe C_ CD_ N_ 69.0 116.06 -ANGLe C_ CT_ CT_ 63.0 111.10 -ANGLe C_ CT_ HC_ 47.2 109.68 -ANGLe C_ CT_ HP_ 50.0 109.50 -ANGLe C_ CT_ N3_ 80.0 111.20 -ANGLe H_ N3_ H_ 35.0 109.50 -ANGLe H_ NT_ H_ 35.0 109.50 -ANGLe H_ NT_ CM_ 49.1 119.38 -ANGLe H_ NT_ CT_ 50.0 109.50 -ANGLe N_ C_ CT_ 67.9 115.15 -ANGLe O_ C_ CT_ 68.0 123.11 -ANGLe S_ CM_ CD_ 62.8 122.86 -ANGLe S_ CM_ CT_ 61.6 119.66 -ANGLe CD_ C_ O2_ 72.8 119.12 -ANGLe CD_ N_ C_ 65.1 122.15 -ANGLe CD_ N_ CT_ 63.1 119.98 -ANGLe CD_ CM_ CT_ 64.3 123.42 -ANGLe CM_ CD_ C_ 67.9 120.70 -ANGLe CM_ CD_ N_ 68.9 123.20 -ANGLe CM_ CT_ CT_ 63.0 111.00 -ANGLe CM_ CT_ HC_ 50.0 109.50 -ANGLe CM_ NT_ CT_ 64.7 117.79 -ANGLe CT_ N_ C_ 63.9 121.35 -ANGLe CT_ N_ CT_ 63.1 115.56 -ANGLe CT_ S_ CM_ 61.9 100.37 -ANGLe CT_ CT_ N_ 80.0 109.70 -ANGLe CT_ CT_ S_ 50.0 114.70 -ANGLe CT_ CT_ CT_ 63.2 110.63 -ANGLe CT_ CT_ H1_ 46.4 110.07 -ANGLe CT_ CT_ HC_ 46.4 110.05 -ANGLe CT_ CT_ HP_ 50.0 109.50 -ANGLe CT_ CT_ N3_ 80.0 111.20 -ANGLe CT_ CT_ OH_ 67.7 109.43 -ANGLe CT_ N3_ H_ 50.0 109.50 -ANGLe CT_ N3_ CT_ 50.0 109.50 -ANGLe CT_ OH_ HO_ 47.1 108.16 -ANGLe H1_ CT_ N_ 49.8 109.32 -ANGLe H1_ CT_ S_ 50.0 109.50 -ANGLe H1_ CT_ H1_ 39.2 109.55 -ANGLe H1_ CT_ OH_ 51.0 109.88 -ANGLe HC_ CT_ HC_ 39.4 108.35 -ANGLe HP_ CT_ HP_ 35.0 109.50 -ANGLe HP_ CT_ N3_ 50.0 109.50 -ANGLe NT_ CM_ HA_ 51.3 118.70 -ANGLe NT_ CM_ NT_ 73.5 118.47 -ANGLe NT_ CT_ CT_ 80.0 111.20 -ANGLe NT_ CT_ H1_ 50.0 109.50 -ANGLe O2_ C_ O2_ 80.0 126.00 -ANGLe C_ N_ H_ 49.2 118.46 -ANGLe H_ N_ H_ 39.7 117.85 -ANGLe CM_ OH_ HO_ 49.9 108.98 -ANGLe CD_ CT_ HC_ 50.0 109.50 -ANGLe HC_ CT_ CA_ 50.0 109.50 -ANGLe CA_ OH_ HO_ 48.9 109.47 -ANGLe CA_ CA_ HA_ 48.5 120.01 -ANGLe N2_ CT_ H1_ 50.0 109.50 -ANGLe O_ C_ CD_ 72.8 119.12 -ANGLe C_ CD_ C_ 66.6 118.88 -ANGLe CD_ C_ CT_ 64.8 116.42 -ANGLe CD_ C_ N_ 70.8 115.08 -ANGLe C_ CT_ OH_ 68.7 108.70 -ANGLe C_ CT_ CM_ 64.1 111.32 -ANGLe O_ C_ N_ 75.8 122.03 -ANGLe CT_ CT_ CD_ 63.5 111.44 -ANGLe CT_ CM_ OH_ 68.5 115.04 -ANGLe OH_ CT_ CM_ 68.2 110.21 -ANGLe CM_ CD_ CT_ 70.0 120.00 -ANGLe OH_ CM_ CD_ 71.6 122.07 -ANGLe CD_ C_ CA_ 67.2 116.78 -ANGLe C_ CA_ CA_ 64.6 120.14 -ANGLe C_ CD_ CT_ 63.9 119.70 -ANGLe O_ C_ CA_ 68.7 123.44 -ANGLe CT_ CT_ CA_ 63.0 114.00 -ANGLe CT_ CA_ CA_ 70.0 120.00 -ANGLe CA_ CA_ CA_ 67.2 119.97 -ANGLe CA_ CA_ N2_ 69.6 120.00 -ANGLe CA_ CA_ OH_ 69.8 119.94 -ANGLe CA_ N2_ CT_ 50.0 123.20 -ANGLe CT_ N2_ CT_ 64.0 110.90 - - - - -{ Proper Dihedrals: aType1 aType2 aType3 aType4 kt period phase } -DIHEdral c__ n__ c3__ h1__ 0.000 0 0.00 -DIHEdral c__ ca__ ca__ ca__ 3.625 2 180.00 -DIHEdral c__ ca__ ca__ ha__ 3.625 2 180.00 -DIHEdral n__ c__ n__ hn__ 2.500 2 180.00 -DIHEdral n__ c__ c3__ hc__ 0.000 2 180.00 -DIHEdral o__ c__ ca__ ca__ 1.000 2 180.00 -DIHEdral c3__ c__ n__ hn__ 2.500 2 180.00 -DIHEdral c3__ c__ c3__ hc__ 0.000 2 180.00 -DIHEdral c3__ n__ c__ o__ 2.500 2 180.00 -DIHEdral c3__ n__ c__ h5__ 2.500 2 180.00 -DIHEdral c3__ n__ c3__ h1__ 0.000 0 0.00 -DIHEdral c3__ c3__ c3__ hc__ 0.160 3 0.00 -DIHEdral c3__ os__ c3__ h1__ 0.383 3 0.00 -DIHEdral ca__ ca__ ca__ ca__ 3.625 2 180.00 -DIHEdral ca__ ca__ ca__ ha__ 3.625 2 180.00 -DIHEdral ca__ ca__ oh__ ho__ 0.900 2 180.00 -DIHEdral h1__ c3__ n__ c__ 0.000 0 0.00 -DIHEdral h1__ c3__ n__ c3__ 0.000 0 0.00 -DIHEdral h1__ c3__ c3__ c3__ 0.156 3 0.00 -DIHEdral h1__ c3__ c3__ hc__ 0.156 3 0.00 -DIHEdral h1__ c3__ oh__ ho__ 0.167 3 0.00 -DIHEdral h1__ c3__ os__ c3__ 0.383 3 0.00 -DIHEdral h4__ c__ c3__ hc__ 0.000 2 180.00 -DIHEdral h4__ c__ ca__ ca__ 1.000 2 180.00 -DIHEdral ha__ ca__ ca__ ca__ 3.625 2 180.00 -DIHEdral ha__ ca__ ca__ ha__ 3.625 2 180.00 -DIHEdral hc__ c3__ c3__ c3__ 0.160 3 0.00 -DIHEdral hc__ c3__ c3__ h1__ 0.156 3 0.00 -DIHEdral hc__ c3__ c3__ hc__ 0.150 3 0.00 -DIHEdral hn__ n3__ c3__ h1__ 0.300 3 0.00 -DIHEdral n1__ c1__ c3__ hc__ 0.000 2 180.00 -DIHEdral oh__ c3__ c3__ c3__ 0.156 3 0.00 -DIHEdral oh__ ca__ ca__ ca__ 3.625 2 180.00 -DIHEdral oh__ ca__ ca__ ha__ 3.625 2 180.00 -DIHEdral o__ c__ n__ hn__ MULT 2 2.000 1 0.00 - 2.500 2 180.00 -DIHEdral o__ c__ c3__ hc__ MULT 2 0.800 1 0.00 - 0.080 3 180.00 -DIHEdral c3__ c3__ c3__ c3__ MULT 3 0.200 1 180.00 - 0.250 2 180.00 - 0.180 3 0.00 -DIHEdral oh__ c3__ c3__ hc__ MULT 2 0.250 1 0.00 - 0.000 0 0.00 -DIHEdral c3__ c3__ oh__ ho__ MULT 2 0.250 1 0.00 - 0.160 3 0.00 -DIHEdral ho__ oh__ c3__ c3__ MULT 2 0.250 1 0.00 - 0.160 3 0.00 -DIHEdral hc__ c3__ c3__ oh__ MULT 2 0.250 1 0.00 - 0.000 0 0.00 - -{ Proper Dihedrals: from Cagliari } -DIHEdral C_ CD_ N_ C_ 0.650 2 180.00 -DIHEdral C_ CD_ N_ CT_ 0.650 2 180.00 -DIHEdral C_ CD_ CM_ CT_ 6.650 2 180.00 -DIHEdral C_ CT_ CT_ CT_ 0.156 3 0.00 -DIHEdral C_ CT_ CT_ H1_ 0.156 3 0.00 -DIHEdral C_ CT_ CT_ HC_ 0.156 3 0.00 -DIHEdral C_ CT_ CT_ OH_ 0.156 3 0.00 -DIHEdral C_ CT_ N3_ H_ 0.156 3 0.00 -DIHEdral C_ CT_ N3_ CT_ 0.156 3 0.00 -DIHEdral H_ N3_ CT_ CT_ 0.156 3 0.00 -DIHEdral H_ N3_ CT_ HP_ 0.156 3 0.00 -DIHEdral H_ NT_ CM_ HA_ 0.300 2 180.00 -DIHEdral H_ NT_ CM_ NT_ 0.300 2 180.00 -DIHEdral H_ NT_ CT_ CT_ 0.300 3 0.00 -DIHEdral H_ NT_ CT_ H1_ 0.300 3 0.00 -DIHEdral N_ C_ CT_ HC_ 0.000 2 180.00 -DIHEdral N_ C_ CT_ HP_ 0.000 0 0.00 -DIHEdral N_ C_ CT_ N3_ 0.000 0 0.00 -DIHEdral N_ CT_ CT_ C_ 0.156 3 0.00 -DIHEdral N_ CT_ CT_ CT_ 0.156 3 0.00 -DIHEdral N_ CT_ CT_ HC_ 0.156 3 0.00 -DIHEdral O_ C_ CT_ CT_ 0.000 0 0.00 -DIHEdral O_ C_ CT_ HP_ 0.000 0 0.00 -DIHEdral O_ C_ CT_ N3_ 0.000 0 0.00 -DIHEdral S_ CM_ CD_ C_ 6.650 2 180.00 -DIHEdral S_ CM_ CD_ N_ 6.650 2 180.00 -DIHEdral S_ CM_ CT_ CT_ 0.000 0 0.00 -DIHEdral S_ CM_ CT_ HC_ 0.000 0 0.00 -DIHEdral CD_ N_ C_ O_ 2.500 2 180.00 -DIHEdral CD_ N_ C_ CT_ 2.500 2 180.00 -DIHEdral CD_ N_ CT_ CT_ 0.000 0 0.00 -DIHEdral CD_ N_ CT_ H1_ 0.000 0 0.00 -DIHEdral CD_ CM_ CT_ CT_ 0.000 0 0.00 -DIHEdral CD_ CM_ CT_ HC_ 0.000 0 0.00 -DIHEdral CM_ CD_ N_ CT_ 0.650 2 180.00 -DIHEdral CM_ CT_ CT_ N_ 0.156 3 0.00 -DIHEdral CM_ CT_ CT_ CT_ 0.156 3 0.00 -DIHEdral CM_ CT_ CT_ H1_ 0.156 3 0.00 -DIHEdral CM_ CT_ CT_ HC_ 0.156 3 0.00 -DIHEdral CM_ NT_ CT_ CT_ 0.300 3 0.00 -DIHEdral CM_ NT_ CT_ H1_ 0.300 3 0.00 -DIHEdral CT_ N_ C_ O_ 2.500 2 180.00 -DIHEdral CT_ N_ C_ CT_ 2.500 2 180.00 -DIHEdral CT_ N_ CT_ H1_ 0.000 0 0.00 -DIHEdral CT_ S_ CM_ CT_ 1.100 2 180.00 -DIHEdral CT_ CM_ CD_ N_ 6.650 2 180.00 -DIHEdral CT_ CT_ C_ O_ 0.000 0 0.00 -DIHEdral CT_ CT_ S_ CM_ 0.333 3 0.00 -DIHEdral CT_ CT_ CT_ C_ 0.156 3 0.00 -DIHEdral CT_ CT_ CT_ N_ 0.156 3 0.00 -DIHEdral CT_ CT_ CT_ S_ 0.156 3 0.00 -DIHEdral CT_ CT_ CT_ H1_ 0.156 3 0.00 -DIHEdral CT_ CT_ CT_ HC_ 0.160 3 0.00 -DIHEdral CT_ CT_ CT_ HP_ 0.156 3 0.00 -DIHEdral CT_ CT_ CT_ N3_ 0.156 3 0.00 -DIHEdral CT_ CT_ CT_ OH_ 0.156 3 0.00 -DIHEdral CT_ CT_ N3_ H_ 0.156 3 0.00 -DIHEdral CT_ CT_ N3_ CT_ 0.156 3 0.00 -DIHEdral CT_ N3_ CT_ CT_ 0.156 3 0.00 -DIHEdral CT_ N3_ CT_ HP_ 0.156 3 0.00 -DIHEdral H1_ CT_ N_ C_ 0.000 0 0.00 -DIHEdral H1_ CT_ N_ CT_ 0.000 0 0.00 -DIHEdral H1_ CT_ S_ CM_ 0.333 3 0.00 -DIHEdral H1_ CT_ CT_ C_ 0.156 3 0.00 -DIHEdral H1_ CT_ CT_ S_ 0.156 3 0.00 -DIHEdral H1_ CT_ CT_ CT_ 0.156 3 0.00 -DIHEdral H1_ CT_ CT_ H1_ 0.156 3 0.00 -DIHEdral H1_ CT_ CT_ HC_ 0.156 3 0.00 -DIHEdral H1_ CT_ OH_ HO_ 0.167 3 0.00 -DIHEdral HA_ CM_ NT_ H_ 0.300 2 180.00 -DIHEdral HA_ CM_ NT_ CT_ 0.300 2 180.00 -DIHEdral HC_ CT_ CT_ N_ 0.156 3 0.00 -DIHEdral HC_ CT_ CT_ S_ 0.156 3 0.00 -DIHEdral HC_ CT_ CT_ CT_ 0.160 3 0.00 -DIHEdral HC_ CT_ CT_ H1_ 0.156 3 0.00 -DIHEdral HC_ CT_ CT_ HC_ 0.150 3 0.00 -DIHEdral HC_ CT_ CT_ HP_ 0.156 3 0.00 -DIHEdral HC_ CT_ CT_ N3_ 0.156 3 0.00 -DIHEdral HP_ CT_ CT_ S_ 0.156 3 0.00 -DIHEdral HP_ CT_ CT_ CT_ 0.156 3 0.00 -DIHEdral HP_ CT_ CT_ H1_ 0.156 3 0.00 -DIHEdral HP_ CT_ N3_ H_ 0.156 3 0.00 -DIHEdral HP_ CT_ N3_ CT_ 0.156 3 0.00 -DIHEdral N3_ CT_ CT_ S_ 0.156 3 0.00 -DIHEdral N3_ CT_ CT_ CT_ 0.156 3 0.00 -DIHEdral N3_ CT_ CT_ H1_ 0.156 3 0.00 -DIHEdral NT_ CM_ NT_ H_ 0.300 2 180.00 -DIHEdral NT_ CM_ NT_ CT_ 0.300 2 180.00 -DIHEdral NT_ CT_ CT_ S_ 0.156 3 0.00 -DIHEdral NT_ CT_ CT_ H1_ 0.156 3 0.00 -DIHEdral O2_ C_ CD_ N_ 2.175 2 180.00 -DIHEdral C_ N_ CT_ CT_ MULT 4 2.000 1 0.00 - 2.000 2 0.00 - 0.400 3 0.00 - 0.000 0 0.00 -DIHEdral CT_ CT_ C_ N_ MULT 4 0.200 1 0.00 - 0.200 2 0.00 - 0.400 3 0.00 - 0.000 0 0.00 -DIHEdral O_ C_ CT_ HC_ MULT 2 0.800 1 0.00 - 0.080 3 180.00 -DIHEdral HC_ CT_ CT_ OH_ MULT 2 0.250 1 0.00 - 0.000 0 0.00 -DIHEdral N_ C_ CT_ CT_ MULT 4 0.200 1 0.00 - 0.200 2 0.00 - 0.400 3 0.00 - 0.000 0 0.00 -DIHEdral CM_ CD_ N_ C_ MULT 2 1.200 1 180.00 - 0.650 2 180.00 -DIHEdral CM_ CD_ C_ O2_ MULT 2 2.175 2 180.00 - 0.300 3 0.00 -DIHEdral CT_ CT_ OH_ HO_ MULT 2 0.250 1 0.00 - 0.160 3 0.00 -DIHEdral CT_ S_ CM_ CD_ MULT 2 1.100 2 180.00 - 0.700 3 180.00 -DIHEdral CT_ CT_ N_ C_ MULT 4 2.000 1 0.00 - 2.000 2 0.00 - 0.400 3 0.00 - 0.000 0 0.00 -DIHEdral CT_ CT_ CT_ CT_ MULT 3 0.200 1 180.00 - 0.250 2 180.00 - 0.180 3 0.00 -DIHEdral C_ CD_ CT_ HC_ 0.000 0 0.00 -DIHEdral C_ CA_ CA_ CA_ 3.625 2 180.00 -DIHEdral CA_ CA_ CA_ CA_ 3.625 2 180.00 -DIHEdral CT_ CA_ CA_ CA_ 3.625 2 180.00 -DIHEdral OH_ CT_ CM_ CD_ 0.000 0 0.00 -DIHEdral CT_ CT_ CM_ OH_ 0.000 0 0.00 -DIHEdral CA_ CA_ CA_ N2_ 3.625 2 180.00 -DIHEdral O_ C_ CT_ CM_ 0.000 0 0.00 -DIHEdral O_ C_ CD_ CT_ 2.175 2 180.00 -DIHEdral HA_ CA_ CA_ N2_ 3.625 2 180.00 -DIHEdral HC_ CT_ CT_ CA_ 0.156 3 0.00 -DIHEdral CT_ CD_ C_ CA_ 2.175 2 180.00 -DIHEdral CD_ CT_ CT_ CA_ 0.156 3 0.00 -DIHEdral CM_ CD_ C_ O_ MULT 2 2.175 2 180.00 - 0.300 3 0.00 -DIHEdral HP_ CT_ CT_ HC_ 0.156 3 0.00 -DIHEdral O_ C_ CD_ C_ 2.175 2 180.00 -DIHEdral CA_ CA_ CA_ OH_ 3.625 2 180.00 -DIHEdral C_ CA_ CA_ OH_ 3.625 2 180.00 -DIHEdral CT_ CM_ OH_ HO_ 1.050 2 180.00 -DIHEdral HC_ CT_ CT_ CD_ 0.156 3 0.00 -DIHEdral C_ CT_ CM_ CD_ 0.000 0 0.00 -DIHEdral O_ C_ N_ H_ MULT 2 2.000 1 0.00 - 2.500 2 180.00 -DIHEdral HC_ CT_ CA_ CA_ 0.000 0 0.00 -DIHEdral CM_ CD_ CT_ CT_ 0.000 0 0.00 -DIHEdral CM_ CD_ C_ CA_ 2.175 2 180.00 -DIHEdral C_ CT_ CM_ OH_ 0.000 0 0.00 -DIHEdral CM_ CD_ CT_ HC_ 0.000 0 0.00 -DIHEdral O_ C_ CT_ OH_ 0.000 0 0.00 -DIHEdral CT_ N2_ CT_ H1_ 0.000 0 0.00 -DIHEdral OH_ CM_ CD_ CT_ 6.650 2 180.00 -DIHEdral CD_ CT_ CT_ HC_ 0.156 3 0.00 -DIHEdral CT_ CT_ CT_ CM_ 0.156 3 0.00 -DIHEdral CD_ C_ CT_ CT_ 0.000 0 0.00 -DIHEdral CT_ CT_ CD_ C_ 0.000 0 0.00 -DIHEdral C_ CT_ OH_ HO_ 0.167 3 0.00 -DIHEdral CA_ CA_ N2_ CT_ 2.400 2 180.00 -DIHEdral C_ CD_ C_ N_ 2.175 2 180.00 -DIHEdral CA_ CA_ OH_ HO_ 0.900 2 180.00 -DIHEdral CT_ CM_ CD_ C_ 6.650 2 180.00 -DIHEdral C_ CD_ C_ O_ 2.175 2 180.00 -DIHEdral CT_ CT_ CD_ CM_ 0.000 0 0.00 -DIHEdral HO_ OH_ CA_ CA_ 0.900 2 180.00 -DIHEdral C_ CA_ CA_ CT_ 3.625 2 180.00 -DIHEdral HO_ OH_ CT_ CM_ 0.167 3 0.00 -DIHEdral OH_ CA_ CA_ HA_ 3.625 2 180.00 -DIHEdral C_ CD_ C_ CT_ 2.175 2 180.00 -DIHEdral CT_ CM_ CD_ CT_ 6.650 2 180.00 -DIHEdral CD_ C_ CT_ OH_ 0.000 0 0.00 -DIHEdral OH_ CM_ CD_ C_ 6.650 2 180.00 -DIHEdral CD_ C_ CT_ CM_ 0.000 0 0.00 -DIHEdral CD_ C_ CT_ HP_ 0.000 0 0.00 -DIHEdral N3_ CT_ CT_ HC_ 0.156 3 0.00 -DIHEdral CT_ CT_ CT_ CA_ 0.156 3 0.00 -DIHEdral OH_ CA_ CA_ CA_ 3.625 2 180.00 -DIHEdral HO_ OH_ CM_ CD_ 1.050 2 180.00 -DIHEdral CA_ CA_ CA_ HA_ 3.625 2 180.00 -DIHEdral HA_ CA_ CA_ HA_ 3.625 2 180.00 -DIHEdral CT_ CT_ CM_ CD_ 0.000 0 0.00 -DIHEdral HC_ CT_ CT_ CM_ 0.156 3 0.00 -DIHEdral CT_ CT_ CT_ CD_ 0.156 3 0.00 -DIHEdral CA_ N2_ CT_ H1_ 0.000 0 0.00 -DIHEdral O_ C_ CA_ CA_ 1.000 2 180.00 -DIHEdral HA_ CA_ CA_ CA_ 3.625 2 180.00 -DIHEdral CT_ CA_ CA_ N2_ 3.625 2 180.00 -DIHEdral CT_ CT_ CA_ CA_ 0.000 0 0.00 -DIHEdral CD_ C_ CT_ N3_ 0.000 0 0.00 -DIHEdral CD_ C_ CA_ CA_ 3.625 2 180.00 -DIHEdral OH_ CT_ CM_ OH_ 0.000 0 0.00 -DIHEdral CD_ C_ N_ H_ 2.500 2 180.00 -DIHEdral C_ CD_ CT_ CT_ 0.000 0 0.00 -DIHEdral H1_ CT_ N2_ CT_ 0.000 0 0.00 - - - - -{ Improper Dihedrals: aType1 aType2 aType3 aType4 kt period phase } -IMPRoper c__ c3__ n__ c3__ 1.1 2 180.00 -IMPRoper c__ ca__ ca__ ca__ 1.1 2 180.00 -IMPRoper c__ hn__ n__ hn__ 1.1 2 180.00 -IMPRoper o__ c__ n__ n__ 10.5 2 180.00 -IMPRoper o__ c__ n__ c3__ 10.5 2 180.00 -IMPRoper o__ c__ c3__ c3__ 10.5 2 180.00 -IMPRoper o__ c__ h4__ c3__ 10.5 2 180.00 -IMPRoper o__ c__ h4__ ca__ 10.5 2 180.00 -IMPRoper ca__ ca__ ca__ ha__ 1.1 2 180.00 -IMPRoper h5__ n__ c__ o__ 10.5 2 180.00 -IMPRoper ha__ ca__ ca__ ca__ 1.1 2 180.00 -IMPRoper oh__ ca__ ca__ ca__ 1.1 2 180.00 - -{ Improper Dihedrals: from Cagliari } - -IMPRoper C_ CD_ N_ CT_ 1.1 2 180.00 -IMPRoper C_ CM_ CD_ N_ 1.1 2 180.00 -IMPRoper C_ CT_ N_ CT_ 1.1 2 180.00 -IMPRoper CD_ CT_ CM_ S_ 1.1 2 180.00 -IMPRoper CD_ O2_ C_ O2_ 10.5 2 180.00 -IMPRoper CT_ N_ C_ O_ 10.5 2 180.00 -IMPRoper HA_ NT_ CM_ NT_ 1.1 2 180.00 -IMPRoper CA_ CA_ CA_ CT_ 1.1 2 180.00 -IMPRoper O_ C_ CT_ CD_ 10.5 2 180.00 -IMPRoper CA_ CT_ N2_ CT_ 1.1 2 180.00 -IMPRoper CA_ CD_ C_ O_ 10.5 2 180.00 -IMPRoper CA_ CA_ CA_ N2_ 1.1 2 180.00 -IMPRoper C_ C_ CD_ C_ 1.1 2 180.00 -IMPRoper C_ CA_ CA_ CA_ 1.1 2 180.00 -IMPRoper CA_ CA_ CA_ HA_ 1.1 2 180.00 -IMPRoper C_ H_ N_ H_ 1.1 2 180.00 -IMPRoper C_ CM_ CD_ CT_ 1.1 2 180.00 -IMPRoper CD_ N_ C_ O_ 10.5 2 180.00 -IMPRoper CD_ CT_ C_ O_ 10.5 2 180.00 -IMPRoper CD_ CT_ CM_ OH_ 1.1 2 180.00 -IMPRoper CA_ CA_ CA_ OH_ 1.1 2 180.00 - - - - -{ Nonbonded: Type Emin sigma; (1-4): Emin/2 sigma } -NONBonded c__ 0.086000 3.399670 0.043000 3.399670 -NONBonded n__ 0.170000 3.249999 0.085000 3.249999 -NONBonded o__ 0.210000 2.959922 0.105000 2.959922 -NONBonded c1__ 0.210000 3.399670 0.105000 3.399670 -NONBonded c3__ 0.109400 3.399670 0.054700 3.399670 -NONBonded ca__ 0.086000 3.399670 0.043000 3.399670 -NONBonded h1__ 0.015700 2.471353 0.007850 2.471353 -NONBonded h4__ 0.015000 2.510553 0.007500 2.510553 -NONBonded h5__ 0.015000 2.421463 0.007500 2.421463 -NONBonded ha__ 0.015000 2.599642 0.007500 2.599642 -NONBonded hc__ 0.015700 2.649533 0.007850 2.649533 -NONBonded hn__ 0.015700 1.069078 0.007850 1.069078 -NONBonded ho__ 0.000000 0.000000 0.000000 0.000000 -NONBonded n1__ 0.170000 3.249999 0.085000 3.249999 -NONBonded n3__ 0.170000 3.249999 0.085000 3.249999 -NONBonded oh__ 0.210400 3.066473 0.105200 3.066473 -NONBonded os__ 0.170000 3.000012 0.085000 3.000012 - -{ Nonbonded: Type Emin sigma; (1-4): Emin/2 sigma - from Cagliari } -NONBonded C_ 0.086000 3.399670 0.043000 3.399670 -NONBonded H_ 0.015700 1.069078 0.007850 1.069078 -NONBonded N_ 0.170000 3.249999 0.085000 3.249999 -NONBonded O_ 0.210000 2.959922 0.105000 2.959922 -NONBonded S_ 0.250000 3.563595 0.125000 3.563595 -NONBonded CD_ 0.086000 3.399670 0.043000 3.399670 -NONBonded CM_ 0.086000 3.399670 0.043000 3.399670 -NONBonded CT_ 0.109400 3.399670 0.054700 3.399670 -NONBonded H1_ 0.015700 2.471353 0.007850 2.471353 -NONBonded HA_ 0.015000 2.599642 0.007500 2.599642 -NONBonded HC_ 0.015700 2.649533 0.007850 2.649533 -NONBonded HO_ 0.000000 0.000000 0.000000 0.000000 -NONBonded HP_ 0.015700 1.959977 0.007850 1.959977 -NONBonded N3_ 0.170000 3.249999 0.085000 3.249999 -NONBonded NT_ 0.170000 3.249999 0.085000 3.249999 -NONBonded O2_ 0.210000 2.959922 0.105000 2.959922 -NONBonded OH_ 0.210400 3.066473 0.105200 3.066473 -NONBonded CA_ 0.086000 3.399670 0.043000 3.399670 -NONBonded N2_ 0.170000 3.249999 0.085000 3.249999 - - -set echo=true end diff --git a/src/haddock/modules/sampling/rigidbody/cns/toppar/hemes-allhdg.param b/src/haddock/modules/sampling/rigidbody/cns/toppar/hemes-allhdg.param deleted file mode 100644 index d63da64bc..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/toppar/hemes-allhdg.param +++ /dev/null @@ -1,221 +0,0 @@ -remark file parallhdg.hemes - -set message off echo off end - -evaluate ($kbon = 1000) -evaluate ($kang = 500) -evaluate ($kchi = 500) -evaluate ($kpla = 500) -evaluate ($kdih = 0) - - bond FEH NPH $kbon 1.96 - bond CPA NPH $kbon 1.38 - bond FEH NPH1 $kbon 1.96 - bond FEH NPH2 $kbon 1.96 - bond CPA NPH1 $kbon 1.38 - bond CPA NPH2 $kbon 1.38 - bond CPA CPB $kbon 1.44 - bond CPA CPM $kbon 1.37 - bond CPB CPB $kbon 1.35 - bond CPB CT $kbon 1.49 - bond CPB C $kbon 1.38 - bond CPM HA $kbon 1.09 - bond C C $kbon 1.53 - bond C OC $kbon 1.25 - bond CT C $kbon 1.53 - bond CT CT $kbon 1.53 - bond C HA $kbon 1.08 - bond CT HA $kbon 1.08 - bond CT S $kbon 1.81 - bond CT SH1E $kbon 1.81 - bond FEH NB $kbon 2.10 ! Histidine ligand - bond FEH CYC $kbon 1.85 ! Cyanide ligand - bond CYC CYN $kbon 1.26 ! Cyanide ion - bond FEH S $kbon 2.30 ! Cystein ligand - - angle NPH FEH NPH $kang 90.0 - angle FEH NPH CPA $kang 128.0 - angle NPH CPA CPB $kang 111.6 - angle NPH CPA CPM $kang 124.4 - angle NPH1 FEH NPH2 $kang 90.0 - angle NPH1 FEH NPH1 $kang 180.0 !add angle - angle NPH2 FEH NPH2 $kang 180.0 !add angle - angle FEH NPH1 CPA $kang 128.0 - angle FEH NPH2 CPA $kang 128.0 - angle NPH1 CPA CPB $kang 111.6 - angle NPH1 CPA CPM $kang 124.4 - angle NPH2 CPA CPB $kang 111.6 - angle NPH2 CPA CPM $kang 124.4 - angle C C HA $kang 109.5 - angle C C CT $kang 109.5 - angle C CT CT $kang 109.5 - angle C CT HA $kang 109.5 - angle CH2E SH1E CT $kang 97.2 - angle CPA NPH CPA $kang 103.9 - angle CPA NPH1 CPA $kang 103.9 - angle CPA NPH2 CPA $kang 103.9 - angle CPA CPB CPB $kang 106.5 - angle CPA CPB CT $kang 126.8 - angle CPA CPB C $kang 126.8 - angle CPA CPM CPA $kang 125.1 - angle CPA CPM HA $kang 117.4 - angle CPB CPA CPM $kang 124.0 - angle CPB CPB CT $kang 126.8 - angle CPB CPB C $kang 126.8 - angle CPB CT CT $kang 113.0 - angle CPB C C $kang 121.5 - angle CPB CT HA $kang 109.5 - angle CPB C HA $kang 120.0 - angle CT CT HA $kang 109.5 - angle CT CT S $kang 109.5 - angle CT CT SH1E $kang 109.5 - angle CT C OC $kang 118.0 - angle HA CT HA $kang 109.5 - angle HA CT S $kang 109.5 - angle HA CT SH1E $kang 109.5 - angle HA C HA $kang 118.0 - angle CV NB FEH 0.0 120.0 ! Histidine ligand, allow bending - angle CR NB FEH 0.0 130.0 ! Histidine ligand, allow bending - angle NB FEH NPH $kang 90.0 ! Histidine ligand - angle CYC FEH NPH $kang 90.0 ! Cyanide ligand - angle NB FEH NPH1 $kang 90.0 ! Histidine ligand - angle CYC FEH NPH1 $kang 90.0 ! Cyanide ligand - angle NB FEH NPH2 $kang 90.0 ! Histidine ligand - angle CYC FEH NPH2 $kang 90.0 ! Cyanide ligand - angle CYN CYC FEH $kang 180.0 ! Cyanide ligand - angle S CT CPB $kang 106.0 ! Heme c thioether linkage - angle SH1E CT CPB $kang 106.0 ! Heme c thioether linkage - angle OC C OC $kang 123.4 - angle CB S FEH $kang 109.7 ! Cystein ligand - angle S FEH NPH1 $kang 90.0 ! Cystein ligand - angle S FEH NPH2 $kang 90.0 ! Cystein ligand - - - improper CPA NPH CPA CPB $kpla 0 0.0 - improper NPH CPA CPB CPB $kpla 0 0.0 - improper NPH CPA CPM CPA $kpla 0 0.0 - improper CPA NPH1 CPA CPB $kpla 0 0.0 - improper NPH1 CPA CPB CPB $kpla 0 0.0 - improper NPH1 CPA CPM CPA $kpla 0 0.0 - improper CPA NPH2 CPA CPB $kpla 0 0.0 - improper NPH2 CPA CPB CPB $kpla 0 0.0 - improper NPH2 CPA CPM CPA $kpla 0 0.0 - improper HA C C HA $kpla 0 0.0 - improper HA HA C C $kpla 0 0.0 - improper HA CPB C C $kpla 0 0.0 - improper HA CT HA HA $kpla 0 -65.0 - improper HA CPB HA HA $kpla 0 -65.0 - - improper CPB CPA CPB CT $kchi 0 0.0 - improper CPB CPB CPA CT $kchi 0 0.0 - improper CPB CPB CPA C $kchi 0 0.0 - improper CPM CPA CPA HA $kchi 0 0.0 - improper CPA CPB CPM NPH1 $kchi 0 0.0 - improper NPH1 CPA CPA FEH $kchi 0 0.0 - improper CPA CPB CPM NPH2 $kchi 0 0.0 - improper NPH2 CPA CPA FEH $kchi 0 0.0 - improper CPA CPB CPM NPH $kchi 0 0.0 - improper NPH CPA CPA FEH $kchi 0 0.0 - improper C X X OC $kchi 0 0.0 - - - improper S CT CPB HA $kchi 0 69.7 - improper SH1E CT CPB HA $kchi 0 69.7 - - dihedral CPA CPA CT CT $kdih 3 0.0 - dihedral CPB CT CT C $kdih 3 0.0 - dihedral CT CT C OC $kdih 3 0.0 - dihedral CPB CPB C C $kdih 2 180.0 - dihedral X CT CT X $kdih 3 0.0 - dihedral X CT S X $kdih 2 0.0 - dihedral X CT SH1E X $kdih 2 0.0 - dihedral X CH2E SH1E X $kdih 2 0.0 - dihedral X CPA CT X $kdih 3 0.0 - dihedral X CPB CT X $kdih 3 0.0 - - - - nonbonded FEH 0.0001 1.0565 0.0001 1.0565 - nonbonded NPH 0.1592 3.0068 0.1592 3.0068 - nonbonded NPH1 0.1592 3.0068 0.1592 3.0068 - nonbonded NPH2 0.1592 3.0068 0.1592 3.0068 - nonbonded CYN 0.1592 3.0068 0.1592 3.0068 - nonbonded CPA 0.1200 3.3409 0.1200 3.3409 - nonbonded CPB 0.1200 3.3409 0.1200 3.3409 - nonbonded CPM 0.1200 3.3409 0.1200 3.3409 - nonbonded CYC 0.1200 3.3409 0.1200 3.3409 - nonbonded CT 0.1200 3.3409 0.1200 3.3409 - nonbonded HA 0.05 0.50 0.004 0.50 - nonbonded OC 0.210 2.960 0.021 2.960 - NONBonded C 0.105 3.750 0.013 3.750 - -evaluate ($pd_x = 1.0) - -eval ($pd_v=$pd_x* 20000.0) BOND CN11 CN10 $pd_v 1.390 -eval ($pd_v=$pd_x* 20000.0) BOND CN11 CN6 $pd_v 1.390 -eval ($pd_v=$pd_x* 20000.0) BOND CN10 CN9 $pd_v 1.390 -eval ($pd_v=$pd_x* 16000.0) BOND CN9 CNL $pd_v 1.530 -eval ($pd_v=$pd_x* 20000.0) BOND CN9 CN8 $pd_v 1.390 -eval ($pd_v=$pd_x* 20000.0) BOND CN8 CN7 $pd_v 1.390 -eval ($pd_v=$pd_x* 20000.0) BOND CN7 CN6 $pd_v 1.390 -eval ($pd_v=$pd_x* 20000.0) BOND CN6 CN4 $pd_v 1.390 -eval ($pd_v=$pd_x* 20000.0) BOND CN4 CN2 $pd_v 1.330 -eval ($pd_v=$pd_x* 20000.0) BOND CN4 NN3 $pd_v 1.330 -eval ($pd_v=$pd_x* 20000.0) BOND CN2 NN1 $pd_v 1.330 -eval ($pd_v=$pd_x* 20000.0) BOND NN1 CN5 $pd_v 1.330 -eval ($pd_v=$pd_x* 20000.0) BOND CN5 NN3 $pd_v 1.330 -eval ($pd_v=$pd_x* 20000.0) BOND FEH NN1 $pd_v 2.300 - -eval ($pd_v=$pd_x* 800.0) ANGLE CN10 CN11 CN6 $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN11 CN10 CN9 $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN10 CN9 CNL $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN10 CN9 CN8 $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CNL CN9 CN8 $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN9 CN8 CN7 $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN8 CN7 CN6 $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN11 CN6 CN7 $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN11 CN6 CN4 $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN7 CN6 CN4 $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN6 CN4 CN2 $pd_v 126.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN6 CN4 NN3 $pd_v 126.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN2 CN4 NN3 $pd_v 108.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN4 CN2 NN1 $pd_v 108.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN2 NN1 CN5 $pd_v 108.000 -eval ($pd_v=$pd_x* 800.0) ANGLE NN1 CN5 NN3 $pd_v 108.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN4 NN3 CN5 $pd_v 108.000 -eval ($pd_v=$pd_x* 800.0) ANGLE NN1 FEH NPH1 $pd_v 90.000 -eval ($pd_v=$pd_x* 800.0) ANGLE NN1 FEH NPH2 $pd_v 90.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN2 NN1 FEH $pd_v 125.100 - -eval ($pd_v=$pd_x* 800.0) IMPR CN9 CN10 CN8 CNL $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN6 CN4 CN7 CN11 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN4 CN6 CN2 NN3 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN4 CN2 NN1 CN5 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN2 NN1 CN5 NN3 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR NN1 CN5 NN3 CN4 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN5 NN3 CN4 CN2 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR NN3 CN4 CN2 NN1 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN11 CN10 CN9 CN8 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN10 CN9 CN8 CN7 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN9 CN8 CN7 CN6 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN8 CN7 CN6 CN11 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN7 CN6 CN11 CN10 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN6 CN11 CN10 CN9 $pd_v 0 0.000 - -eval ($pd_v=$pd_x* 19.6) DIHE CN11 CN6 CN4 NN3 $pd_v 2 180.000 - - -NONBONDED CN11 0.10000 3.29633 0.10000 3.02906 -NONBONDED CN10 0.10000 3.29633 0.10000 3.02906 -NONBONDED CN9 0.10000 3.29633 0.10000 3.02906 -NONBONDED CNL 0.10000 3.29633 0.10000 3.02906 -NONBONDED CN8 0.10000 3.29633 0.10000 3.02906 -NONBONDED CN7 0.10000 3.29633 0.10000 3.02906 -NONBONDED CN6 0.10000 3.29633 0.10000 3.02906 -NONBONDED CN4 0.10000 3.29633 0.10000 3.02906 -NONBONDED CN2 0.10000 3.29633 0.10000 3.02906 -NONBONDED NN1 0.10000 2.67270 0.10000 2.40543 -NONBONDED CN5 0.10000 3.29633 0.10000 3.02906 -NONBONDED NN3 0.10000 2.67270 0.10000 2.40543 - -set message on echo on end diff --git a/src/haddock/modules/sampling/rigidbody/cns/toppar/ion.param b/src/haddock/modules/sampling/rigidbody/cns/toppar/ion.param deleted file mode 100644 index 1bd6acafd..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/toppar/ion.param +++ /dev/null @@ -1,122 +0,0 @@ -remarks file toppar/ion.param -remarks nonbonded parameters for common ions -remarks new parameters derived from literature for single atom species -remarks PDA 02/09/99 - -set echo=off end - -! checkversion 1.1 - -BOND OLF SLF 1480.000 1.475 -BOND OHF PHF 1489.209 1.485 -BOND OWF W 1489.209 1.730 - -ANGLE OLF SLF OLF 337.400 109.400 -ANGLE OHF PHF OHF 1337.074 119.600 -ANGLE OWF W OWF 1337.074 119.600 - -! eps sigma eps(1:4) sigma(1:4) -! (kcal/mol) (A) (kcal/mol) (A) -! -------------------------------------- - -{- neutral radii -} -{- from: Teatum, Gschneider & Waber. (1960) Compilation of calculated data - useful in predicting metallurgical behaviour of the elements in - binary alloy systems, LE-2345, Los Alamos Scientific Laboratory -} - -NONBonded LI 0.01 2.783 0.01 2.783 -NONBonded F 0.01 2.619 0.01 2.619 -NONBonded NA 0.01 3.405 0.01 3.405 -NONBonded MG 0.01 2.854 0.01 2.854 -NONBonded AL 0.01 2.552 0.01 2.552 -NONBonded CL 0.01 3.118 0.01 3.118 -NONBonded K 0.01 4.234 0.01 4.234 -NONBonded AR 0.01 3.200 0.01 3.200 -NONBonded CA 0.01 3.517 0.01 3.517 -NONBonded V 0.01 2.398 0.01 2.398 -NONBonded CR 0.01 2.284 0.01 2.284 -NONBonded MN 0.01 2.252 0.01 2.252 -NONBonded FE 0.01 2.270 0.01 2.270 -NONBonded NI 0.01 2.220 0.01 2.220 -NONBonded CO 0.01 2.231 0.01 2.231 -NONBonded CU 0.01 2.277 0.01 2.277 -NONBonded ZN 0.01 2.484 0.01 2.484 -NONBonded AS 0.01 3.296 0.01 3.296 -NONBonded BR 0.01 3.296 0.01 3.296 -NONBonded KR 0.01 3.400 0.01 3.400 -NONBonded SR 0.01 3.833 0.01 3.833 -NONBonded MO 0.01 2.495 0.01 2.495 -NONBonded AG 0.01 2.575 0.01 2.575 -NONBonded CD 0.01 2.794 0.01 2.794 -NONBonded I 0.01 3.528 0.01 3.528 -NONBonded XE 0.01 3.564 0.01 3.564 -NONBonded CS 0.01 4.866 0.01 4.866 -NONBonded HO 0.01 3.147 0.01 3.147 -NONBonded YB 0.01 3.100 0.01 3.100 -NONBonded OS 0.01 2.411 0.01 2.411 -NONBonded IR 0.01 2.418 0.01 2.418 -NONBonded PT 0.01 2.471 0.01 2.471 -NONBonded AU 0.01 2.569 0.01 2.569 -NONBonded HG 0.01 2.803 0.01 2.803 -NONBonded PB 0.01 3.118 0.01 3.118 -NONBonded U 0.01 2.780 0.01 2.780 - -{- ionic radii -} -{- from: Shannon (1976) Revised effective ionic radii in halides and - chalcogenides, Acta Cryst. A32, 751. -} - -NONBonded LI+1 0.01 1.604 0.01 1.604 -NONBonded F-1 0.01 2.120 0.01 2.120 -NONBonded NA+1 0.01 2.067 0.01 2.067 -NONBonded MG+2 0.01 1.532 0.01 1.532 -NONBonded AL+3 0.01 1.203 0.01 1.203 -NONBonded CL-1 0.01 2.976 0.01 2.976 -NONBonded K+1 0.01 2.708 0.01 2.708 -NONBonded CA+2 0.41 2.440 0.41 2.440 ! added 13-06-2012 AB -!NONBonded CA+2 0.01 2.031 0.01 2.031 -NONBonded V+2 0.01 1.657 0.01 1.657 -NONBonded V+3 0.01 1.390 0.01 1.390 -NONBonded CR+2 0.01 1.550 0.01 1.550 -NONBonded CR+3 0.01 1.345 0.01 1.345 -NONBonded MN+2 0.01 1.443 0.01 1.443 -NONBonded MN+3 0.01 1.283 0.01 1.283 -NONBonded FE+2 0.01 1.336 0.01 1.336 -NONBonded FE+3 0.01 1.229 0.01 1.229 -NONBonded NI+2 0.01 1.479 0.01 1.479 -NONBonded CO+2 0.01 1.408 0.01 1.408 -NONBonded CO+3 0.01 1.221 0.01 1.221 -NONBonded CU+1 0.01 1.621 0.01 1.621 -NONBonded CU+2 0.01 1.550 0.01 1.550 -NONBonded ZN+2 0.01 1.568 0.01 1.568 -NONBonded BR-1 0.01 3.243 0.01 3.243 -NONBonded SR+2 0.01 2.352 0.01 2.352 -NONBonded MO+3 0.01 1.479 0.01 1.479 -NONBonded AG+1 0.01 2.299 0.01 2.299 -NONBonded CD+2 0.01 1.942 0.01 1.942 -NONBonded I-1 0.01 3.671 0.01 3.671 -NONBonded CS+1 0.01 3.225 0.01 3.225 -NONBonded HO+3 0.01 1.855 0.01 1.855 -NONBonded YB+2 0.01 2.067 0.01 2.067 -NONBonded YB+3 0.01 1.796 0.01 1.796 -NONBonded OS+4 0.01 1.372 0.01 1.372 -NONBonded IR+3 0.01 1.461 0.01 1.461 -NONBonded PT+2 0.01 1.675 0.01 1.675 -NONBonded AU+1 0.01 2.691 0.01 2.691 -NONBonded AU+3 0.01 1.764 0.01 1.764 -NONBonded HG+1 0.01 2.370 0.01 2.370 -NONBonded HG+2 0.01 2.067 0.01 2.067 -NONBonded PB+2 0.01 2.370 0.01 2.370 -NONBonded U+3 0.01 2.076 0.01 2.076 -NONBonded U+4 0.01 1.835 0.01 1.835 - -{- multi-atom species -} -{- source of parameters unknown, therefore possibly in error -} - -NONBonded SLF 0.01 3.368 0.01 3.368 -NONBonded OLF 0.01 2.851 0.01 2.851 -NONBonded PHF 0.01 3.385 0.01 3.385 -NONBonded OHF 0.01 2.729 0.01 2.729 -NONBonded W 0.01 2.305 0.01 2.305 -NONBonded OWF 0.01 2.729 0.01 2.729 - -set echo=on end diff --git a/src/haddock/modules/sampling/rigidbody/cns/toppar/ligand.param b/src/haddock/modules/sampling/rigidbody/cns/toppar/ligand.param deleted file mode 100644 index db6b34443..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/toppar/ligand.param +++ /dev/null @@ -1 +0,0 @@ -! Put in this file your ligand parameters if needed diff --git a/src/haddock/modules/sampling/rigidbody/cns/toppar/protein-allhdg5-4.param b/src/haddock/modules/sampling/rigidbody/cns/toppar/protein-allhdg5-4.param deleted file mode 100644 index 79a9a13c1..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/toppar/protein-allhdg5-4.param +++ /dev/null @@ -1,1977 +0,0 @@ -remarks file toppar/protein-allhdg5-4.param -remark -remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 -remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 -remark Geometric energy function parameters for distance geometry and -remark simulated annealing. -remark Original author: Michael Nilges, EMBL Heidelberg -remark Modifications: Mark A. Williams, UCL London -remark Several modifications for HADDOCK: Alexandre Bonvin, Utrecht Uni -remark Last modification 06-02-2021 - -set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) -set message=off echo=off end - -checkversion 1.3 - -!***********************************************************************! -! Copyright (C) 1995,1996 by Michael Nilges. All rights reserved. ! -! Copying and redistribution of this files is authorized only if etiher ! -! (1) you make absolutely no changes to your copy, including name, or ! -! (2) if you do make changes, you name it something other than ! -! topallhdg.pro and topallhdg.x.xx.pro, and clearly mark the changes. ! -! The information in this software is subject to change without notice ! -! and should not be construed as a commitment by the EMBL, UCL, Yale ! -! University, UCL or by the authors. Neither the EMBL, Yale University, ! -! UCL, nor the authors assume responsibility for the use or reliability ! -! of this software. We do hope, however, to get responses from users, ! -! especially when errors have been found. ! ! -!***********************************************************************! -! Description: ! -! This parameter file was originally derived from the parameter files ! -! PARMALLH6 and PARHCSDX. It was designed specifically for the initial ! -! stages of calculating structures from NMR restraints. ! -!***********************************************************************! -! PARHCSDX includes bond and angle parameters for non-hydrogen atoms ! -! derived from Cambridge Data Base model structures (R. A. Engh and R. ! -! Huber, Acta Cryst. Sect. A., 1991). Hydrogens were added with X-PLOR ! -! scripts for minimization and the PARAmeter LEARn statement. Dihedral, ! -! improper and non-bonded values are from previous PARALLHDG versions, ! -! and assigned to new atom types where appropriate. Due to the ! -! minimization procedure used in the derivation, there are very small ! -! deviations from the parameter values in PARHCSDX. ! -! Heavy atom types are exactly as in PARHCSDX, hydrogen types as in ! -! PARALLHDG. ! -!***********************************************************************! -! History: -! HADDOCK2.3, several additions for special residues and patches -! CNS v1.3, revision 7 (1-10-2012), added improper NE2 CE1 CD2 HE2 for HIS residue -! CNS v1,3, revision 6 (8-18-2011), added parameters for MSE residue -! version CNS 1.3, revision 2: added impropers for Arg planarity -! version UCL (07-Jul-01) : modified backbone & disulphide paprameters -! version UCL (05-Jul-01) : put dihedrals to maximum of 2 kcal/mol -! version UCL (03-Jul-01) : added new backbone dihedral parameters -! version UCL (27-Jun-01) : restored original PROLSQ 1-4 parameters except larger aliphatic H radius -! version UCL (02-Apr-00) : modified 1-4 PROLSQ parameters -! version UCL (02-Apr-00) : modified aliphatic H radii -! version UCL (14-Mar-00) : modified peptide bond and disulphide impropers/dihedrals -! version UCL (12-Mar-00) : added or modified N and C terminus, CH3 & NH3 parameters -! version UCL (10-Mar-00) : added CONTACT non-bond parameters -! version UCL (09-Mar-00) : added or modified planar chi2 or chi3 -! version 5.10 (24-Feb-99) : larger aliphatic hydrogens (test - not now active?) -! version 5.03 (13-Nov-98) : corrected aromatic chi2 -! version 5.02 (19-Aug-98) : corrected cis peptide bond -! version 5.01 (20-Mar-98) : put side-chain dihedrals to 5 kcal/mol -! version 5.00 (16-Feb-98) : allow different nonbonded parameter options -! version 4.04 (28-Jan-98) : added missing dihedral parameters -! version 4.03 (27-Mar-97) : added missing dihedral parameters -! version 4.02 (25-Sep-96) : added missing parameters -! version 4.01 (29-Jul-96) : added missing covalent parameters -! version 4.00 (19-Jul-96) : all atom types from CSDX implemented -! version 3.00 (24-Oct-95) : mapped CSDX parmameters on parallhdg, -! no changes in topallhdg -! -! previous modifications: -! proline residue modified (MN) -! added hbond acceptor and donor definitions for analysis (MN) -! all references to internal coordinates (IC's) removed (MN) -! added stereospecific impropers for all pro-chiral centers (ATB, JK) -! modification of PARMALLH6 parameters to improve geometric consistency (JK) -! all dihedrals defining planarity converted to impropers (MN, PK) -! additional impropers at planar centers (MN) -!***********************************************************************! - -!added by nocky - BOND S C 1000.000 {sd= 0.001} 1.822 - ANGLe CH2E S C 500.00 {sd= 0.031} 100.00 - ANGLe S C CH1E 500.00 {sd= 0.031} 113.00 - ANGLe S C O 500.00 {sd= 0.031} 120.00 - IMPRoper HA CH1E CH2E HA 500.00 {sd= 0.031} 0 180.0000 - DIHEdral O C CH1E HA 5.00 3 0.0000 - DIHEdral CH2E S C CH1E 5.00 3 0.0000 - DIHEdral CH2E S C O 5.00 3 0.0000 - - -!added by hans for trimethyl-lysine (220307) - BOND CH3E NC4 1000.000 {sd= 0.001} 1.4700 - BOND CH2E NC4 1000.000 {sd= 0.001} 1.4700 - ANGLe CH2E NC4 CH3E 500.000 {sd= 0.031} 109.5000 - ANGLe CH3E NC4 CH3E 500.000 {sd= 0.031} 109.5000 - ANGLe NC4 CH3E HA 500.000 {sd= 0.031} 109.5000 - ANGLe CH2E CH2E NC4 500.000 {sd= 0.031} 109.5000 - ANGLe HA CH2E NC4 500.000 {sd= 0.031} 109.5000 - IMPRoper HA HA CH2E NC4 500.000 {sd= 0.031} 0 35.2640 - IMPRoper CH3E CH3E CH2E CH3E 500.000 {sd= 0.031} 0 35.2640 - DIHEdral NC4 CH2E CH2E CH2E 1.000 3 0.0000 - DIHEdral CH3E NC4 CH2E CH2E 1.000 3 180.0000 - -!added by A. Bonvin for dimethyl-lysine (30-04-2009) - BOND HC NC3 1000.000 {sd= 0.001} 1.040 - BOND CH3E NC3 1000.000 {sd= 0.001} 1.4700 - BOND CH2E NC3 1000.000 {sd= 0.001} 1.4700 - ANGLe CH2E NC3 HC 500.000 {sd= 0.031} 109.5000 - ANGLe CH2E NC3 CH3E 500.000 {sd= 0.031} 109.5000 - ANGLe HC NC3 CH3E 500.000 {sd= 0.031} 109.5000 - ANGLe CH3E NC3 CH3E 500.000 {sd= 0.031} 109.5000 - ANGLe NC3 CH3E HA 500.000 {sd= 0.031} 109.5000 - ANGLe NC3 HC HC 500.000 {sd= 0.031} 109.5000 - ANGLe CH2E CH2E NC3 500.000 {sd= 0.031} 109.5000 - ANGLe HA CH2E NC3 500.000 {sd= 0.031} 109.5000 - IMPRoper HA HA CH2E NC3 500.000 {sd= 0.031} 0 35.2640 - IMPRoper CH3E CH3E CH2E HC 500.000 {sd= 0.031} 0 35.2640 - DIHEdral NC3 CH2E CH2E CH2E 1.000 3 0.0000 - DIHEdral CH3E NC3 CH2E CH2E 1.000 3 180.0000 - -!added by A. Bonvin for monomethyl-lysine (30-04-2009) - BOND HC NC2 1000.000 {sd= 0.001} 1.040 - BOND CH3E NC2 1000.000 {sd= 0.001} 1.4700 - BOND CH2E NC2 1000.000 {sd= 0.001} 1.4700 - ANGLe CH2E NC2 HC 500.000 {sd= 0.031} 109.5000 - ANGLe CH2E NC2 CH3E 500.000 {sd= 0.031} 109.5000 - ANGLe CH3E NC2 HC 500.000 {sd= 0.031} 109.5000 - ANGLe NC2 CH3E HA 500.000 {sd= 0.031} 109.5000 - ANGLe NC2 HC HC 500.000 {sd= 0.031} 109.5000 - ANGLe CH2E CH2E NC2 500.000 {sd= 0.031} 109.5000 - ANGLe HA CH2E NC2 500.000 {sd= 0.031} 109.5000 - IMPRoper HA HA CH2E NC2 500.000 {sd= 0.031} 0 35.2640 - IMPRoper HC CH3E CH2E HC 500.000 {sd= 0.031} 0 35.2640 - DIHEdral NC2 CH2E CH2E CH2E 1.000 3 0.0000 - DIHEdral CH3E NC2 CH2E CH2E 1.000 3 180.0000 - - BOND C CH1E 1000.000 {sd= 0.001} 1.525 - BOND C CH2E 1000.000 {sd= 0.001} 1.516 - BOND C CH3E 1000.000 {sd= 0.001} 1.507 ! added EAB - BOND C CH2G 1000.000 {sd= 0.001} 1.516 - BOND C N 1000.000 {sd= 0.001} 1.341 - BOND C NC2 1000.000 {sd= 0.001} 1.326 - BOND C NH1 1000.000 {sd= 0.001} 1.329 - BOND C NH2 1000.000 {sd= 0.001} 1.328 - BOND C O 1000.000 {sd= 0.001} 1.231 - BOND C OC 1000.000 {sd= 0.001} 1.249 - BOND C OH1 1000.000 {sd= 0.001} 1.433 !included Nov-16 for ASH/GLH - BOND C5 CH2E 1000.000 {sd= 0.001} 1.497 - BOND C5 CR1E 1000.000 {sd= 0.001} 1.357 - BOND C5 CR1H 1000.000 {sd= 0.001} 1.354 - BOND C5 NH1 1000.000 {sd= 0.001} 1.378 - BOND C5 NR 1000.000 {sd= 0.001} 1.373 - BOND C5W CH2E 1000.000 {sd= 0.001} 1.498 - BOND C5W CR1E 1000.000 {sd= 0.001} 1.365 - BOND C5W CW 1000.000 {sd= 0.001} 1.433 - BOND CF CH2E 1000.000 {sd= 0.001} 1.502 - BOND CF CR1E 1000.000 {sd= 0.001} 1.385 - BOND CH1E CH1E 1000.000 {sd= 0.001} 1.540 - BOND CH1E CH2E 1000.000 {sd= 0.001} 1.530 - BOND CH1E CH3E 1000.000 {sd= 0.001} 1.521 - BOND CH1E HA 1000.000 {sd= 0.001} 1.080 - BOND CH1E N 1000.000 {sd= 0.001} 1.466 - BOND CH1E NH1 1000.000 {sd= 0.001} 1.458 - BOND CH1E NH3 1000.000 {sd= 0.001} 1.486 - BOND CH1E OH1 1000.000 {sd= 0.001} 1.433 !included 14-apr-99 - BOND CH1E OHP 1000.000 {sd= 0.001} 1.433 - BOND CH2E CH2E 1000.000 {sd= 0.001} 1.520 - BOND CH2E CH2P 1000.000 {sd= 0.001} 1.490 - BOND CH2E CH3E 1000.000 {sd= 0.001} 1.513 - BOND CH2E CY 1000.000 {sd= 0.001} 1.512 - BOND CH2E HA 1000.000 {sd= 0.001} 1.080 - BOND CH2E NH1 1000.000 {sd= 0.001} 1.460 - BOND CH2E NH3 1000.000 {sd= 0.001} 1.489 - BOND CH2E OH1 1000.000 {sd= 0.001} 1.417 - BOND CH2E OHP 1000.000 {sd= 0.001} 1.417 - BOND CH2E S 1000.000 {sd= 0.001} 1.822 - BOND CH2E SH1E 1000.000 {sd= 0.001} 1.808 - BOND CH2E SH1C 1000.000 {sd= 0.001} 1.808 - BOND CH2E SM 1000.000 {sd= 0.001} 1.803 - BOND CH2E SE 1000.000 {sd= 0.001} 1.803 ! for MSE - BOND CH2G HA 1000.000 {sd= 0.001} 1.080 - BOND CH2G NH1 1000.000 {sd= 0.001} 1.451 - BOND CH2G NH3 1000.000 {sd= 0.001} 1.489 - BOND CH2P CH2P 1000.000 {sd= 0.001} 1.504 - BOND CH2E CH1P 1000.000 {sd= 0.001} 1.504 - BOND CH2P CH1P 1000.000 {sd= 0.001} 1.504 - BOND CH1P HA 1000.000 {sd= 0.001} 1.080 - BOND CH2P HA 1000.000 {sd= 0.001} 1.080 - BOND CH1P OH1 1000.000 {sd= 0.001} 1.433 - BOND CH2P N 1000.000 {sd= 0.001} 1.473 - BOND CH1P N 1000.000 {sd= 0.001} 1.473 - BOND CH2P NH3 1000.000 {sd= 0.001} 1.474 - BOND CH1P NH3 1000.000 {sd= 0.001} 1.474 - BOND CH3E HA 1000.000 {sd= 0.001} 1.080 - BOND CH3E SM 1000.000 {sd= 0.001} 1.791 - BOND CH3E SE 1000.000 {sd= 0.001} 1.791 ! for MSE - BOND CH3E NH1 1000.000 {sd= 0.001} 1.430 ! for NME - BOND CR1E CR1E 1000.000 {sd= 0.001} 1.382 - BOND CR1E CR1W 1000.000 {sd= 0.001} 1.400 - BOND CR1E CW 1000.000 {sd= 0.001} 1.398 - BOND CR1E CY 1000.000 {sd= 0.001} 1.389 - BOND CR1E CY2 1000.000 {sd= 0.001} 1.379 - BOND CR1E HA 1000.000 {sd= 0.001} 1.080 - BOND CR1E NH1 1000.000 {sd= 0.001} 1.373 - BOND CR1E NR 1000.000 {sd= 0.001} 1.391 - BOND CR1H HA 1000.000 {sd= 0.001} 1.081 - BOND CR1H NH1 1000.000 {sd= 0.001} 1.374 - BOND CR1H NR 1000.000 {sd= 0.001} 1.374 - BOND CR1W CR1W 1000.000 {sd= 0.001} 1.368 - BOND CR1W CY2 1000.000 {sd= 0.001} 1.379 - BOND CR1W CW 1000.000 {sd= 0.001} 1.393 - BOND CR1W HA 1000.000 {sd= 0.001} 1.080 - BOND CRH HA 1000.000 {sd= 0.001} 1.080 - BOND CRH NH1 1000.000 {sd= 0.001} 1.341 - BOND CRH NR 1000.000 {sd= 0.001} 1.319 - BOND CRHH HA 1000.000 {sd= 0.001} 1.080 - BOND CRHH NH1 1000.000 {sd= 0.001} 1.321 - BOND CRHH NR 1000.000 {sd= 0.001} 1.321 - BOND CW CW 1000.000 {sd= 0.001} 1.409 - BOND CW NH1 1000.000 {sd= 0.001} 1.370 - BOND CY2 OH1 1000.000 {sd= 0.001} 1.376 - BOND CY2 OHP 1000.000 {sd= 0.001} 1.376 - BOND CY2 OUF 1000.000 {sd= 0.001} 1.376 - BOND H NH1 1000.000 {sd= 0.001} 0.980 - BOND H NH2 1000.000 {sd= 0.001} 0.980 - BOND H OH1 1000.000 {sd= 0.001} 0.960 - BOND H SH1E 1000.000 {sd= 0.001} 1.325 ! from CHARMM22 - BOND HC NH3 1000.000 {sd= 0.001} 1.040 - BOND S S 1000.000 {sd= 0.001} 2.030 - BOND CCIS CH1E 1000.000 {sd= 0.001} 1.525 ! CCIS is for cis peptide bond - BOND CCIS CH2E 1000.000 {sd= 0.001} 1.516 - BOND CCIS CH2G 1000.000 {sd= 0.001} 1.516 - BOND CCIS N 1000.000 {sd= 0.001} 1.341 - BOND CCIS NC2 1000.000 {sd= 0.001} 1.326 - BOND CCIS NH1 1000.000 {sd= 0.001} 1.329 - BOND CCIS NH2 1000.000 {sd= 0.001} 1.328 - BOND CCIS O 1000.000 {sd= 0.001} 1.231 - BOND CCIS OC 1000.000 {sd= 0.001} 1.249 - BOND NR PP 1000.0 1.610 - BOND SM PP 1000.0 2.094 - BOND PP OR3 1000.0 1.610 - BOND PP OHP 1000.0 1.610 - BOND PP OP1 1000.0 1.485 - BOND SUF OUF 1000.0 1.475 - BOND OC CA+2 1000.0 2.500 -! next ones added for iron-sulphur cluster - BOND SH1E FS 1000.0 2.300 - BOND FS SF 1000.0 2.200 - BOND CD28 O3P 1000.0 1.430 - -! Residue PNS -evaluate ($pd_x = 1.0) - -eval ($pd_v=$pd_x* 15991.7) BOND CD28 OR3 $pd_v 1.430 -eval ($pd_v=$pd_x* 13971.0) BOND CD28 HD28 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD28 HD29 $pd_v 1.090 -eval ($pd_v=$pd_x* 16001.4) BOND CD29 CD28 $pd_v 1.530 -eval ($pd_v=$pd_x* 16001.4) BOND CD29 CD30 $pd_v 1.530 -eval ($pd_v=$pd_x* 16001.4) BOND CD29 CD31 $pd_v 1.530 -eval ($pd_v=$pd_x* 16001.4) BOND CD29 CD32 $pd_v 1.530 -eval ($pd_v=$pd_x* 13971.0) BOND CD30 HD31 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD30 HD32 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD30 HD30 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD31 HD34 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD31 HD35 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD31 HD33 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD32 HD36 $pd_v 1.090 -eval ($pd_v=$pd_x* 15991.7) BOND CD32 OD33 $pd_v 1.430 -eval ($pd_v=$pd_x* 16001.4) BOND CD32 CD34 $pd_v 1.530 -eval ($pd_v=$pd_x* 15009.6) BOND OD33 HD46 $pd_v 1.000 -eval ($pd_v=$pd_x* 24009.7) BOND CD34 OD35 $pd_v 1.230 -eval ($pd_v=$pd_x* 18024.7) BOND CD34 ND36 $pd_v 1.340 -eval ($pd_v=$pd_x* 17877.6) BOND ND36 HD48 $pd_v 1.000 -eval ($pd_v=$pd_x* 17993.7) BOND CD37 ND36 $pd_v 1.470 -eval ($pd_v=$pd_x* 13971.0) BOND CD37 HD37 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD37 HD38 $pd_v 1.090 -eval ($pd_v=$pd_x* 16001.4) BOND CD37 CD38 $pd_v 1.530 -eval ($pd_v=$pd_x* 13971.0) BOND CD38 HD39 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD38 HD4A $pd_v 1.090 -eval ($pd_v=$pd_x* 16001.4) BOND CD39 CD38 $pd_v 1.530 -eval ($pd_v=$pd_x* 24009.7) BOND CD39 OD40 $pd_v 1.230 -eval ($pd_v=$pd_x* 18024.7) BOND CD39 ND41 $pd_v 1.340 -eval ($pd_v=$pd_x* 17877.6) BOND ND41 HD41 $pd_v 1.000 -eval ($pd_v=$pd_x* 17993.7) BOND CD42 ND41 $pd_v 1.470 -eval ($pd_v=$pd_x* 13971.0) BOND CD42 HD42 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD42 HD43 $pd_v 1.090 -eval ($pd_v=$pd_x* 16001.4) BOND CD42 CD43 $pd_v 1.530 -eval ($pd_v=$pd_x* 13971.0) BOND CD43 HD44 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD43 HD45 $pd_v 1.090 -eval ($pd_v=$pd_x* 17993.1) BOND CD43 SD44 $pd_v 1.830 -eval ($pd_v=$pd_x* 15000.1) BOND SD44 HD47 $pd_v 1.330 - - -! Residue DRG -evaluate ($pd_x = 1.0) - -eval ($pd_v=$pd_x* 16000.0) BOND CHAC CHAS $pd_v 1.530 -eval ($pd_v=$pd_x* 16000.0) BOND CHAS CHAD $pd_v 1.530 -eval ($pd_v=$pd_x* 18000.0) BOND CHAS NHAQ $pd_v 1.470 -eval ($pd_v=$pd_x* 16000.0) BOND CHAS CHAO $pd_v 1.530 -eval ($pd_v=$pd_x* 12000.0) BOND NHAQ OHAH $pd_v 1.460 -eval ($pd_v=$pd_x* 18000.0) BOND NHAQ CHAR $pd_v 1.470 -eval ($pd_v=$pd_x* 15000.0) BOND OHAH HHAA $pd_v 1.000 -eval ($pd_v=$pd_x* 16000.0) BOND CHAR CHAA $pd_v 1.530 -eval ($pd_v=$pd_x* 16000.0) BOND CHAR CHAB $pd_v 1.530 -eval ($pd_v=$pd_x* 16000.0) BOND CHAR CHAI $pd_v 1.530 -eval ($pd_v=$pd_x* 20000.0) BOND CHAI CHAO $pd_v 1.330 -eval ($pd_v=$pd_x* 16000.0) BOND CHAO CHAJ $pd_v 1.530 -eval ($pd_v=$pd_x* 18000.0) BOND CHAJ SHAL $pd_v 1.830 -eval ($pd_v=$pd_x* 20000.0) BOND SHAL S $pd_v 2.040 -eval ($pd_v=$pd_x* 18000.0) BOND S CHB $pd_v 1.830 -eval ($pd_v=$pd_x* 16000.0) BOND CHB CHA $pd_v 1.530 -eval ($pd_v=$pd_x* 16000.0) BOND CHA CH_Y $pd_v 1.530 -eval ($pd_v=$pd_x* 18000.0) BOND CHA NH_Y $pd_v 1.470 -eval ($pd_v=$pd_x* 20000.0) BOND CH_Y OHXT $pd_v 1.250 -eval ($pd_v=$pd_x* 20000.0) BOND CH_Y OH_Y $pd_v 1.250 -eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAC $pd_v 1.000 -eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAD $pd_v 1.000 -eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 - - - ANGLe C CH1E CH1E 500.00 {sd= 0.031} 109.0754 - ANGLe C CH1E CH2E 500.00 {sd= 0.031} 110.1094 - ANGLe C CH1E CH3E 500.00 {sd= 0.031} 110.4838 - ANGLe C CH1E HA 500.00 {sd= 0.031} 108.9914 - ANGLe C CH1E N 500.00 {sd= 0.031} 111.9082 - ANGLe C CH1E NH1 500.00 {sd= 0.031} 111.1396 - ANGLe C CH1E NH3 500.00 {sd= 0.031} 111.1703 - ANGLe C CH2E CH1E 500.00 {sd= 0.031} 112.5947 - ANGLe C CH2E CH2E 500.00 {sd= 0.031} 112.5943 - ANGLe C CH2E HA 500.00 {sd= 0.031} 108.5877 - ANGLe C CH3E HA 500.00 {sd= 0.031} 108.5877 - ANGLe C CH2G HA 500.00 {sd= 0.031} 108.8528 - ANGLe C CH2G NH1 500.00 {sd= 0.031} 112.4999 - ANGLe C CH2G NH3 500.00 {sd= 0.031} 112.4990 - ANGLe C N CH1E 500.00 {sd= 0.031} 122.7632 - ANGLe C N CH2E 500.00 {sd= 0.031} 124.1226 - ANGLe C N CH2P 500.00 {sd= 0.031} 125.1134 - ANGLe C N CH1P 500.00 {sd= 0.031} 125.1134 - ANGLe C NC2 HC 500.00 {sd= 0.031} 119.9992 - ANGLe C NH1 CH1E 500.00 {sd= 0.031} 121.6541 - ANGLe C NH1 CH2E 500.00 {sd= 0.031} 124.1226 - ANGLe C NH1 CH3E 500.00 {sd= 0.031} 124.1226 ! for NME - ANGLe C NH1 CH2G 500.00 {sd= 0.031} 120.5859 - ANGLe C NH1 H 500.00 {sd= 0.031} 119.2489 - ANGLe C NH2 H 500.00 {sd= 0.031} 118.1853 - ANGLe C OH1 H 500.00 {sd= 0.031} 109.4969 - ANGLe C5 CH2E CH1E 500.00 {sd= 0.031} 113.7931 - ANGLe C5 CH2E HA 500.00 {sd= 0.031} 108.1195 - ANGLe C5 CR1E HA 500.00 {sd= 0.031} 126.2616 - ANGLe C5 CR1E NH1 500.00 {sd= 0.031} 106.5015 - ANGLe C5 CR1E NR 500.00 {sd= 0.031} 109.4272 - ANGLe C5 CR1H HA 500.00 {sd= 0.031} 126.4031 - ANGLe C5 CR1H NH1 500.00 {sd= 0.031} 107.1610 - ANGLe C5 CR1H NR 500.00 {sd= 0.031} 107.1610 - ANGLe C5 NH1 CRH 500.00 {sd= 0.031} 108.0959 - ANGLe C5 NH1 CRHH 500.00 {sd= 0.031} 109.4352 - ANGLe C5 NR CRHH 500.00 {sd= 0.031} 109.4352 - ANGLe C5 NH1 H 500.00 {sd= 0.031} 126.0497 - ANGLe C5 NR CRH 500.00 {sd= 0.031} 105.7163 - ANGLe C5W CH2E CH1E 500.00 {sd= 0.031} 113.5788 - ANGLe C5W CH2E CH2E 500.00 {sd= 0.031} 113.5788 - ANGLe C5W CH2E HA 500.00 {sd= 0.031} 108.1831 - ANGLe C5W CR1E HA 500.00 {sd= 0.031} 124.5037 - ANGLe C5W CR1E NH1 500.00 {sd= 0.031} 110.0962 - ANGLe C5W CW CR1E 500.00 {sd= 0.031} 133.9320 - ANGLe C5W CW CW 500.00 {sd= 0.031} 107.2333 - ANGLe CF CH2E CH1E 500.00 {sd= 0.031} 113.7937 - ANGLe CF CH2E HA 500.00 {sd= 0.031} 108.1268 - ANGLe CF CR1E CR1E 500.00 {sd= 0.031} 120.7850 - ANGLe CF CR1E HA 500.00 {sd= 0.031} 119.4540 - ANGLe CH1E C N 500.00 {sd= 0.031} 116.9940 - ANGLe CH2E C N 500.00 {sd= 0.031} 116.9940 - ANGLe CH3E C N 500.00 {sd= 0.031} 116.9940 - ANGLe CH1E C NH1 500.00 {sd= 0.031} 116.1998 - ANGLe CH1E C NH2 500.00 {sd= 0.031} 116.1998 - ANGLe CH3E C NH1 500.00 {sd= 0.031} 116.1998 - ANGLe CH1E C O 500.00 {sd= 0.031} 120.8258 - ANGLe CH1E C OC 500.00 {sd= 0.031} 118.0611 - ANGLe CH1E CH1E CH2E 500.00 {sd= 0.031} 110.3824 - ANGLe CH1E CH1E CH3E 500.00 {sd= 0.031} 110.4882 - ANGLe CH1E CH1E HA 500.00 {sd= 0.031} 108.2775 - ANGLe CH1E CH1E NH1 500.00 {sd= 0.031} 111.4875 - ANGLe CH1E CH1E NH3 500.00 {sd= 0.031} 111.4875 - ANGLe CH1E CH1E OH1 500.00 {sd= 0.031} 109.600 ! included 14-APR-99 - ANGLe CH2E CH1E OH1 500.00 {sd= 0.031} 109.600 - ANGLe NH3 CH1E OH1 500.00 {sd= 0.031} 109.600 - ANGLe CH1E CH1E OHP 500.00 {sd= 0.031} 109.600 - ANGLe CH1E CH2E CH1E 500.00 {sd= 0.031} 116.0385 - ANGLe CH1E CH2E CH2E 500.00 {sd= 0.031} 114.0589 - ANGLe CH1E CH2E CH2P 500.00 {sd= 0.031} 104.3952 - ANGLe CH1E CH2E CH1P 500.00 {sd= 0.031} 104.3952 - ANGLe CH1E CH2E CH3E 500.00 {sd= 0.031} 113.7404 - ANGLe CH1E CH2E CY 500.00 {sd= 0.031} 113.8748 - ANGLe CH1E CH2E HA 500.00 {sd= 0.031} 109.2833 - ANGLe CH1E CH2E OH1 500.00 {sd= 0.031} 111.0593 - ANGLe CH1E CH2E OHP 500.00 {sd= 0.031} 111.0593 - ANGLe CH1E CH2E S 500.00 {sd= 0.031} 114.3551 - ANGLe CH1E CH2E SH1E 500.00 {sd= 0.031} 114.3558 - ANGLe CH1E CH2E SH1C 500.00 {sd= 0.031} 114.3558 - ANGLe C CH2E SM 500.00 {sd= 0.031} 114.3558 - ANGLe CH1E CH2E SM 500.00 {sd= 0.031} 114.3558 - ANGLe CH1E CH2E SE 500.00 {sd= 0.031} 114.3558 ! for MSE - ANGLe CH1E CH3E HA 500.00 {sd= 0.031} 109.4726 - ANGLe CH1E N CH2P 500.00 {sd= 0.031} 112.1234 - ANGLe CH1E N CH1P 500.00 {sd= 0.031} 112.1234 - ANGLe CH1E NH1 H 500.00 {sd= 0.031} 119.2367 - ANGLe CH1E NH3 CH2P 500.00 {sd= 0.031} 110.6738 - ANGLe CH1E NH3 CH1P 500.00 {sd= 0.031} 110.6738 -!!! ANGLe CH1E NH3 HC 500.00 {sd= 0.031} 104.9708 - ANGLe CH1E NH3 HC 500.00 {sd= 0.031} 109.4688 !estimated (from Gly) 14-APR-99 - ANGLe CH1E OH1 H 500.00 {sd= 0.031} 109.5 ! included 14-APR-99 - ANGLe CH1P OH1 H 500.00 {sd= 0.031} 109.5 ! included 14-APR-99 - ANGLe CH1P OHP H 500.00 {sd= 0.031} 109.5 ! included 14-APR-99 - ANGLe CH1 OHP PP 500.00 {sd= 0.031} 120.0000 - ANGLe CH2 OHP PP 500.00 {sd= 0.031} 120.0000 - ANGLe CH1E OHP PP 500.00 {sd= 0.031} 120.0000 - ANGLe CH2E OHP PP 500.00 {sd= 0.031} 120.0000 - ANGLe CH2E C NH1 500.00 {sd= 0.031} 116.1998 - ANGLe CH2E C NH2 500.00 {sd= 0.031} 116.4617 - ANGLe CH2E C O 500.00 {sd= 0.031} 120.9106 - ANGLe CH2E C OH1 500.00 {sd= 0.031} 120.9106 - ANGLe CH3E C O 500.00 {sd= 0.031} 120.9106 ! added EAB - ANGLe CH2E C OC 500.00 {sd= 0.031} 118.4969 - ANGLe CH2E C5 CR1E 500.00 {sd= 0.031} 129.6325 - ANGLe CH2E C5 CR1H 500.00 {sd= 0.031} 131.2043 - ANGLe CH2E C5 NH1 500.00 {sd= 0.031} 123.4237 - ANGLe CH2E C5 NR 500.00 {sd= 0.031} 121.5772 - ANGLe CH2E C5W CR1E 500.00 {sd= 0.031} 126.9191 - ANGLe CH2E C5W CW 500.00 {sd= 0.031} 126.8167 - ANGLe CH2E CF CR1E 500.00 {sd= 0.031} 120.6527 - ANGLe CH2E CH1E CH3E 500.00 {sd= 0.031} 110.6376 - ANGLe CH2E CH1E HA 500.00 {sd= 0.031} 109.2487 - ANGLe CH2E CH1E N 500.00 {sd= 0.031} 103.0552 - ANGLe CH2E CH1E NH1 500.00 {sd= 0.031} 110.4763 - ANGLe CH2E CH1E NH3 500.00 {sd= 0.031} 110.4763 ! N term from 108.4924 14-MAR-00 - ANGLe CH2E CH2E CH2E 500.00 {sd= 0.031} 111.3121 - ANGLe CH2E CH2E HA 500.00 {sd= 0.031} 108.7236 - ANGLe CH2E CH2E NH1 500.00 {sd= 0.031} 111.9978 - ANGLe CH2E CH2E NH3 500.00 {sd= 0.031} 111.8939 - ANGLe CH2E CH2E SM 500.00 {sd= 0.031} 112.6822 - ANGLe CH2E CH2E SE 500.00 {sd= 0.031} 112.6822 ! for MSE - ANGLe CH2E CH2P CH2P 500.00 {sd= 0.031} 106.1000 - ANGLe CH2E CH1P CH2P 500.00 {sd= 0.031} 106.1000 - ANGLe CH2E CH2P CH1P 500.00 {sd= 0.031} 106.1000 - ANGLe CH1P CH2P HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH2P CH1P HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH1P CH1E HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH2P CH1E HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH1P CH2E HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH2P CH2E HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH2E CH2P HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH1E CH1P HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH1E CH2P HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH2E CH1P HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH2E CH1P OH1 500.00 {sd= 0.031} 109.9548 - ANGLe CH2E CH1P OHP 500.00 {sd= 0.031} 109.9548 - ANGLe CH2E CH3E HA 500.00 {sd= 0.031} 109.4694 - ANGLe CH2E CY CR1E 500.00 {sd= 0.031} 120.9304 - ANGLe CH2E NH1 H 500.00 {sd= 0.031} 118.0987 - ANGLe CH2E NH3 HC 500.00 {sd= 0.031} 109.4693 - ANGLe CH2E OH1 H 500.00 {sd= 0.031} 109.4969 - ANGLe CH2E S S 500.00 {sd= 0.031} 103.7998 - ANGLe CH2E SH1E H 500.00 {sd= 0.031} 107.9769 - ANGLe CH2E SM CH3E 500.00 {sd= 0.031} 100.8987 - ANGLe CH2E SM CH2E 500.00 {sd= 0.031} 100.8987 - ANGLe CH2E SE CH3E 500.00 {sd= 0.031} 100.8987 ! for MSE - ANGLe CH2E SM PP 500.00 {sd= 0.031} 96.53 - ANGLe CH2G C N 500.00 {sd= 0.031} 117.7918 - ANGLe CH2G C NH1 500.00 {sd= 0.031} 116.3225 - ANGLe CH2G C NH2 500.00 {sd= 0.031} 116.4617 - ANGLe CH2G C O 500.00 {sd= 0.031} 120.6203 - ANGLe CH2G C OC 500.00 {sd= 0.031} 118.4971 - ANGLe CH2G NH1 H 500.00 {sd= 0.031} 119.7297 - ANGLe CH2G NH3 HC 500.00 {sd= 0.031} 109.4688 - ANGLe CH2P CH2P HA 500.00 {sd= 0.031} 110.3818 - ANGLe CH2P CH1P OH1 500.00 {sd= 0.031} 110.3818 - ANGLe CH2P CH1P OHP 500.00 {sd= 0.031} 110.3818 - ANGLe CH2P CH2P N 500.00 {sd= 0.031} 103.2695 - ANGLe CH2P CH2P NH3 500.00 {sd= 0.031} 103.6880 - ANGLe CH2P CH1P N 500.00 {sd= 0.031} 103.2695 - ANGLe CH1P CH2P N 500.00 {sd= 0.031} 103.2695 - ANGLe CH1P CH2P NH3 500.00 {sd= 0.031} 103.6880 - ANGLe CH2P CH1P NH3 500.00 {sd= 0.031} 103.6880 - ANGLe CH2P NH3 HC 500.00 {sd= 0.031} 123.8148 - ANGLe CH1P NH3 HC 500.00 {sd= 0.031} 123.8148 - ANGLe CH3E CH1E CH3E 500.00 {sd= 0.031} 110.7707 - ANGLe CH3E CH1E HA 500.00 {sd= 0.031} 108.1279 - ANGLe CH3E CH1E NH1 500.00 {sd= 0.031} 110.3844 - ANGLe CH3E CH1E NH3 500.00 {sd= 0.031} 110.4751 - ANGLe CH3E CH1E OH1 500.00 {sd= 0.031} 109.300 !included 14-APR-99 - ANGLe CH3E CH1E OHP 500.00 {sd= 0.031} 109.300 - ANGLe CH3E CH2E HA 500.00 {sd= 0.031} 108.0408 - ANGLe CH3E CH2E OH1 500.00 {sd= 0.031} 108.0961 - ANGLe CH3E CH2E OHP 500.00 {sd= 0.031} 108.0961 - ANGLe CR1E C5 NH1 500.00 {sd= 0.031} 105.6758 - ANGLe CR1E C5 NR 500.00 {sd= 0.031} 109.3402 - ANGLe CR1E C5W CW 500.00 {sd= 0.031} 106.2641 - ANGLe CR1E CF CR1E 500.00 {sd= 0.031} 118.6946 - ANGLe CR1E CR1E CR1E 500.00 {sd= 0.031} 119.9118 - ANGLe CR1E CR1E CR1W 500.00 {sd= 0.031} 121.1513 - ANGLe CR1E CR1E CW 500.00 {sd= 0.031} 118.6734 - ANGLe CR1E CR1E CY 500.00 {sd= 0.031} 121.1348 - ANGLe CR1E CR1E CY2 500.00 {sd= 0.031} 119.6224 - ANGLe CR1E CR1W CY2 500.00 {sd= 0.031} 119.6224 - ANGLe CR1E CR1E CY2 500.00 {sd= 0.031} 119.6224 - ANGLe CR1E CR1E HA 500.00 {sd= 0.031} 119.9433 - ANGLe CR1E CR1W CR1W 500.00 {sd= 0.031} 121.4832 - ANGLe CR1E CR1W HA 500.00 {sd= 0.031} 118.7598 - ANGLe CR1E CW CW 500.00 {sd= 0.031} 118.8347 - ANGLe CR1E CY CR1E 500.00 {sd= 0.031} 118.1392 - ANGLe CR1E CY2 CR1E 500.00 {sd= 0.031} 120.3463 - ANGLe CR1E CY2 CR1W 500.00 {sd= 0.031} 120.3463 - ANGLe CR1E CY2 OH1 500.00 {sd= 0.031} 119.8269 - ANGLe CR1E CY2 OHP 500.00 {sd= 0.031} 119.8269 - ANGLe CR1E CY2 OUF 500.00 {sd= 0.031} 119.8269 - ANGLe CR1E NH1 CRH 500.00 {sd= 0.031} 106.8630 - ANGLe CR1E NH1 CW 500.00 {sd= 0.031} 108.9983 - ANGLe CR1E NH1 H 500.00 {sd= 0.031} 125.8235 - ANGLe CR1E NR CRH 500.00 {sd= 0.031} 105.7678 - ANGLe CR1H C5 NH1 500.00 {sd= 0.031} 106.0900 - ANGLe CR1H NH1 CRHH 500.00 {sd= 0.031} 108.9901 - ANGLe CR1H NR CRHH 500.00 {sd= 0.031} 108.9901 - ANGLe CR1H NH1 H 500.00 {sd= 0.031} 125.5054 - ANGLe CR1W CR1E HA 500.00 {sd= 0.031} 119.1706 - ANGLe CR1W CR1W CW 500.00 {sd= 0.031} 117.4515 - ANGLe CR1W CR1W CY2 500.00 {sd= 0.031} 119.6224 - ANGLe CR1W CR1W HA 500.00 {sd= 0.031} 120.2616 - ANGLe CR1W CW CW 500.00 {sd= 0.031} 122.4059 - ANGLe CR1W CW NH1 500.00 {sd= 0.031} 130.1860 - ANGLe CR1W CY2 OH1 500.00 {sd= 0.031} 119.8269 - ANGLe CRH NH1 H 500.00 {sd= 0.031} 126.0322 - ANGLe CRHH NH1 H 500.00 {sd= 0.031} 125.1896 - ANGLe CRHH NR H 500.00 {sd= 0.031} 125.1896 - ANGLe CW CR1E CY2 500.00 {sd= 0.031} 119.6224 - ANGLe CW CR1E HA 500.00 {sd= 0.031} 121.0317 - ANGLe CW CR1W HA 500.00 {sd= 0.031} 121.7822 - ANGLe CW CW NH1 500.00 {sd= 0.031} 107.4081 - ANGLe CW NH1 H 500.00 {sd= 0.031} 125.9221 - ANGLe CY CH2E HA 500.00 {sd= 0.031} 108.0910 - ANGLe CY CR1E HA 500.00 {sd= 0.031} 119.1931 - ANGLe CY2 CR1E HA 500.00 {sd= 0.031} 120.3261 - ANGLe CY2 CR1W HA 500.00 {sd= 0.031} 118.7598 - ANGLe CY2 OH1 H 500.00 {sd= 0.031} 109.4984 - ANGLe CY2 OHP PP 500.00 {sd= 0.031} 120.0000 - ANGLe CY2 OUF SUF 500.00 {sd= 0.031} 120.0000 - ANGLe H NH2 H 500.00 {sd= 0.031} 123.6294 - ANGLe HA CH1E N 500.00 {sd= 0.031} 111.0977 - ANGLe HA CH1E NH1 500.00 {sd= 0.031} 108.0508 - ANGLe HA CH1E NH3 500.00 {sd= 0.031} 108.5074 - ANGLe HA CH1E OH1 500.00 {sd= 0.031} 108.6930 !assume like CH2E - ANGLe HA CH1E OHP 500.00 {sd= 0.031} 108.6930 !assume like CH2E - ANGLe HA CH2E HA 500.00 {sd= 0.031} 109.4074 - ANGLe HA CH2E NH1 500.00 {sd= 0.031} 108.9030 - ANGLe HA CH2E NH3 500.00 {sd= 0.031} 108.9390 - ANGLe HA CH2E OH1 500.00 {sd= 0.031} 108.6930 - ANGLe HA CH2E OHP 500.00 {sd= 0.031} 108.6930 - ANGLe HA CH2E S 500.00 {sd= 0.031} 107.9228 - ANGLe HA CH2E SH1E 500.00 {sd= 0.031} 107.9185 - ANGLe HA CH2E SH1C 500.00 {sd= 0.031} 107.9185 - ANGLe HA CH2E SM 500.00 {sd= 0.031} 108.6768 - ANGLe HA CH2E SE 500.00 {sd= 0.031} 108.6768 ! for MSE - ANGLe HA CH2G HA 500.00 {sd= 0.031} 108.8718 - ANGLe HA CH2G NH1 500.00 {sd= 0.031} 108.8510 - ANGLe HA CH2G NH3 500.00 {sd= 0.031} 108.8586 - ANGLe HA CH2P HA 500.00 {sd= 0.031} 110.4563 - ANGLe HA CH2P N 500.00 {sd= 0.031} 110.8278 - ANGLe HA CH2P NH3 500.00 {sd= 0.031} 110.7246 - ANGLe OH1 CH1P N 500.00 {sd= 0.031} 110.8278 - ANGLe OH1 CH1P NH3 500.00 {sd= 0.031} 110.7246 - ANGLe OHP CH1P N 500.00 {sd= 0.031} 110.8278 - ANGLe OHP CH1P NH3 500.00 {sd= 0.031} 110.7246 - ANGLe HA CH3E HA 500.00 {sd= 0.031} 109.4703 - ANGLe HA CH3E SM 500.00 {sd= 0.031} 109.4700 - ANGLe HA CH3E SE 500.00 {sd= 0.031} 109.4700 ! for MSE - ANGLe HA CH3E NH1 500.00 {sd= 0.031} 120.7000 ! for NME - ANGLe HA CR1E NH1 500.00 {sd= 0.031} 125.8803 - ANGLe HA CR1E NR 500.00 {sd= 0.031} 125.1878 - ANGLe HA CR1H NH1 500.00 {sd= 0.031} 126.4359 - ANGLe HA CR1H NR 500.00 {sd= 0.031} 126.4359 - ANGLe HA CRH NH1 500.00 {sd= 0.031} 124.3534 - ANGLe HA CRH NR 500.00 {sd= 0.031} 124.3404 - ANGLe HA CRHH NH1 500.00 {sd= 0.031} 125.8381 - ANGLe HA CRHH NR 500.00 {sd= 0.031} 125.8381 - ANGLe HC NC2 HC 500.00 {sd= 0.031} 120.0016 - ANGLe HC NH3 HC 500.00 {sd= 0.031} 108.1992 - ANGLe N C O 500.00 {sd= 0.031} 122.1842 ! 14-MAR-00 - ANGLe NC2 C NC2 500.00 {sd= 0.031} 119.7933 - ANGLe NC2 C NH1 500.00 {sd= 0.031} 120.1034 - ANGLe NH1 C O 500.00 {sd= 0.031} 122.9907 - ANGLe NH1 CRH NR 500.00 {sd= 0.031} 111.3061 - ANGLe NH1 CRHH NH1 500.00 {sd= 0.031} 108.3237 - ANGLe NH1 CRHH NR 500.00 {sd= 0.031} 108.3237 - ANGLe NH2 C O 500.00 {sd= 0.031} 122.6277 - ANGLe OC C OC 500.00 {sd= 0.031} 123.3548 - ANGLe OC C OH1 500.00 {sd= 0.031} 123.3548 - ANGLe OH1 CH1E OH1 500.00 {sd= 0.031} 109.600 ! Feb-17 - ANGLe CCIS CH1E CH1E 500.00 {sd= 0.031} 109.0754 - ANGLe CCIS CH1E CH2E 500.00 {sd= 0.031} 110.1094 - ANGLe CCIS CH1E CH3E 500.00 {sd= 0.031} 110.4838 - ANGLe CCIS CH1E HA 500.00 {sd= 0.031} 108.9914 - ANGLe CCIS CH1E N 500.00 {sd= 0.031} 111.9082 - ANGLe CCIS CH1E NH1 500.00 {sd= 0.031} 111.1396 - ANGLe CCIS CH1E NH3 500.00 {sd= 0.031} 111.1703 - ANGLe CCIS CH2E CH1E 500.00 {sd= 0.031} 112.5947 - ANGLe CCIS CH2E CH2E 500.00 {sd= 0.031} 112.5943 - ANGLe CCIS CH2E HA 500.00 {sd= 0.031} 108.5877 - ANGLe CCIS CH2G HA 500.00 {sd= 0.031} 108.8528 - ANGLe CCIS CH2G NH1 500.00 {sd= 0.031} 112.4999 - ANGLe CCIS CH2G NH3 500.00 {sd= 0.031} 112.4990 - ANGLe CCIS N CH1E 500.00 {sd= 0.031} 122.7632 - ANGLe CCIS N CH2P 500.00 {sd= 0.031} 125.1134 - ANGLe CCIS N CH1P 500.00 {sd= 0.031} 125.1134 - ANGLe CCIS NC2 HC 500.00 {sd= 0.031} 119.9992 - ANGLe CCIS NH1 CH1E 500.00 {sd= 0.031} 121.6541 - ANGLe CCIS NH1 CH2E 500.00 {sd= 0.031} 124.1226 - ANGLe CCIS NH1 CH2G 500.00 {sd= 0.031} 120.5859 - ANGLe CCIS NH1 H 500.00 {sd= 0.031} 119.2489 - ANGLe CCIS NH2 H 500.00 {sd= 0.031} 118.1853 - ANGLe CH1E CCIS N 500.00 {sd= 0.031} 116.9940 ! CCIS for cis peptide - ANGLe CH1E CCIS NH1 500.00 {sd= 0.031} 116.1998 - ANGLe CH1E CCIS O 500.00 {sd= 0.031} 120.8258 - ANGLe CH1E CCIS OC 500.00 {sd= 0.031} 118.0611 - ANGLe CH2E CCIS NH2 500.00 {sd= 0.031} 116.4617 - ANGLe CH2E CCIS O 500.00 {sd= 0.031} 120.9106 - ANGLe CH2E CCIS OC 500.00 {sd= 0.031} 118.4969 - ANGLe CH2G CCIS N 500.00 {sd= 0.031} 117.7918 - ANGLe CH2G CCIS NH1 500.00 {sd= 0.031} 116.3225 - ANGLe CH2G CCIS O 500.00 {sd= 0.031} 120.6203 - ANGLe CH2G CCIS OC 500.00 {sd= 0.031} 118.4971 - ANGLe CH3E NH1 H 500.00 {sd= 0.031} 117.1000 ! for NME - ANGLe N CCIS O 500.00 {sd= 0.031} 122.0016 - ANGLe NC2 CCIS NC2 500.00 {sd= 0.031} 119.7933 - ANGLe NC2 CCIS NH1 500.00 {sd= 0.031} 120.1034 - ANGLe NH1 CCIS O 500.00 {sd= 0.031} 122.9907 - ANGLe NH2 CCIS O 500.00 {sd= 0.031} 122.6277 - ANGLe OC CCIS OC 500.00 {sd= 0.031} 123.3548 - - ANGLE OR3 PP OP1 500.00 109.600 - ANGLE OP1 PP OP1 500.00 120.000 - ANGLE OR3 PP NR 500.00 109.600 - ANGLE OP1 PP NR 500.00 120.000 - ANGLE OR3 PP SM 500.00 109.600 - ANGLE OP1 PP SM 500.00 120.000 - ANGLE OR3 PP OHP 500.00 109.600 - ANGLE OP1 PP OHP 500.00 120.000 - ANGLE PP NR CRHH 500.00 120.000 - ANGLE PP NR CR1H 500.00 120.000 - ANGLE OUF SUF OUF 500.00 109.600 - -! next ones added for iron-sulphur cluster - ANGLE CH2E SH1E FS 500.00 117.900 - ANGLE SH1E FS SH1E 500.00 105.100 - ANGLE SH1E FS SF 500.00 109.500 - ANGLE SF FS SF 500.00 104.700 - ANGLE FS SF FS 500.00 74.600 - - ANGLE PP OR3 CD28 500.00 120.000 - ANGLE OR3 CD28 HD28 500.00 109.500 - ANGLE OR3 CD28 HD29 500.00 109.500 - ANGLE OR3 CD28 CD29 500.00 109.500 - - -! Residue PNS -eval ($pd_v=$pd_x* 760.0) ANGLE P O3P CD28 $pd_v 120.000 -eval ($pd_v=$pd_x* 720.0) ANGLE O3P CD28 HD28 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE O3P CD28 HD29 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE O3P CD28 CD29 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD28 CD28 HD29 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD28 CD28 CD29 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD29 CD28 CD29 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE CD28 CD29 CD30 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE CD28 CD29 CD31 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE CD28 CD29 CD32 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE CD30 CD29 CD31 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE CD30 CD29 CD32 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE CD31 CD29 CD32 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD29 CD30 HD31 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD29 CD30 HD32 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD29 CD30 HD30 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD31 CD30 HD32 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD31 CD30 HD30 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD32 CD30 HD30 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD29 CD31 HD34 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD29 CD31 HD35 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD29 CD31 HD33 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD34 CD31 HD35 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD34 CD31 HD33 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD35 CD31 HD33 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD29 CD32 HD36 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE CD29 CD32 OD33 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE CD29 CD32 CD34 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD36 CD32 OD33 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD36 CD32 CD34 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE OD33 CD32 CD34 $pd_v 109.500 -eval ($pd_v=$pd_x* 764.5) ANGLE CD32 OD33 HD46 $pd_v 109.500 -eval ($pd_v=$pd_x* 962.3) ANGLE CD32 CD34 OD35 $pd_v 121.000 -eval ($pd_v=$pd_x* 958.0) ANGLE CD32 CD34 ND36 $pd_v 115.000 -eval ($pd_v=$pd_x* 959.3) ANGLE OD35 CD34 ND36 $pd_v 124.000 -eval ($pd_v=$pd_x* 558.1) ANGLE CD34 ND36 HD48 $pd_v 123.000 -eval ($pd_v=$pd_x* 962.6) ANGLE CD34 ND36 CD37 $pd_v 122.000 -eval ($pd_v=$pd_x* 722.5) ANGLE HD48 ND36 CD37 $pd_v 115.000 -eval ($pd_v=$pd_x* 883.5) ANGLE ND36 CD37 HD37 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE ND36 CD37 HD38 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE ND36 CD37 CD38 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD37 CD37 HD38 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD37 CD37 CD38 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD38 CD37 CD38 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD37 CD38 HD39 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD37 CD38 HD4A $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE CD37 CD38 CD39 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD39 CD38 HD4A $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD39 CD38 CD39 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD4A CD38 CD39 $pd_v 109.500 -eval ($pd_v=$pd_x* 962.3) ANGLE CD38 CD39 OD40 $pd_v 121.000 -eval ($pd_v=$pd_x* 958.0) ANGLE CD38 CD39 ND41 $pd_v 115.000 -eval ($pd_v=$pd_x* 959.3) ANGLE OD40 CD39 ND41 $pd_v 124.000 -eval ($pd_v=$pd_x* 558.1) ANGLE CD39 ND41 HD41 $pd_v 123.000 -eval ($pd_v=$pd_x* 962.6) ANGLE CD39 ND41 CD42 $pd_v 122.000 -eval ($pd_v=$pd_x* 722.5) ANGLE HD41 ND41 CD42 $pd_v 115.000 -eval ($pd_v=$pd_x* 883.5) ANGLE ND41 CD42 HD42 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE ND41 CD42 HD43 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE ND41 CD42 CD43 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD42 CD42 HD43 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD42 CD42 CD43 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD43 CD42 CD43 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD42 CD43 HD44 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD42 CD43 HD45 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.0) ANGLE CD42 CD43 SD44 $pd_v 113.000 -eval ($pd_v=$pd_x* 720.0) ANGLE HD44 CD43 HD45 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD44 CD43 SD44 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD45 CD43 SD44 $pd_v 109.500 -eval ($pd_v=$pd_x* 765.9) ANGLE CD43 SD44 HD47 $pd_v 96.000 - -! Residue DRG -eval ($pd_v=$pd_x* 880.0) ANGLE CHAC CHAS CHAD $pd_v 111.000 -eval ($pd_v=$pd_x* 880.0) ANGLE CHAC CHAS NHAQ $pd_v 109.500 -eval ($pd_v=$pd_x* 760.0) ANGLE CHAC CHAS CHAO $pd_v 109.500 -eval ($pd_v=$pd_x* 880.0) ANGLE CHAD CHAS NHAQ $pd_v 109.500 -eval ($pd_v=$pd_x* 760.0) ANGLE CHAD CHAS CHAO $pd_v 109.500 -eval ($pd_v=$pd_x* 880.0) ANGLE NHAQ CHAS CHAO $pd_v 104.000 -eval ($pd_v=$pd_x* 720.0) ANGLE CHAS NHAQ OHAH $pd_v 109.500 -eval ($pd_v=$pd_x* 880.0) ANGLE CHAS NHAQ CHAR $pd_v 104.000 -eval ($pd_v=$pd_x* 720.0) ANGLE OHAH NHAQ CHAR $pd_v 109.500 -eval ($pd_v=$pd_x* 760.0) ANGLE NHAQ OHAH HHAA $pd_v 109.500 -eval ($pd_v=$pd_x* 880.0) ANGLE NHAQ CHAR CHAA $pd_v 109.500 -eval ($pd_v=$pd_x* 880.0) ANGLE NHAQ CHAR CHAB $pd_v 109.500 -eval ($pd_v=$pd_x* 880.0) ANGLE NHAQ CHAR CHAI $pd_v 104.000 -eval ($pd_v=$pd_x* 880.0) ANGLE CHAA CHAR CHAB $pd_v 111.000 -eval ($pd_v=$pd_x* 760.0) ANGLE CHAA CHAR CHAI $pd_v 109.500 -eval ($pd_v=$pd_x* 760.0) ANGLE CHAB CHAR CHAI $pd_v 109.500 -eval ($pd_v=$pd_x* 800.0) ANGLE CHAR CHAI CHAO $pd_v 108.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CHAS CHAO CHAI $pd_v 108.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CHAS CHAO CHAJ $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CHAI CHAO CHAJ $pd_v 126.000 -eval ($pd_v=$pd_x* 880.0) ANGLE CHAO CHAJ SHAL $pd_v 111.000 -eval ($pd_v=$pd_x* 880.0) ANGLE CHAJ SHAL S $pd_v 104.000 -eval ($pd_v=$pd_x* 880.0) ANGLE SHAL S CH2E $pd_v 104.000 -eval ($pd_v=$pd_x* 880.0) ANGLE S CHB CHA $pd_v 113.000 -eval ($pd_v=$pd_x* 880.0) ANGLE CHB CHA CH_Y $pd_v 109.500 -eval ($pd_v=$pd_x* 880.0) ANGLE CHB CHA NH_Y $pd_v 109.500 -eval ($pd_v=$pd_x* 880.0) ANGLE CH_Y CHA NH_Y $pd_v 109.500 -eval ($pd_v=$pd_x* 960.0) ANGLE CHA CH_Y OHXT $pd_v 117.000 -eval ($pd_v=$pd_x* 960.0) ANGLE CHA CH_Y OH_Y $pd_v 117.000 -eval ($pd_v=$pd_x* 960.0) ANGLE OHXT CH_Y OH_Y $pd_v 126.000 -eval ($pd_v=$pd_x* 720.0) ANGLE CHA NH_Y HHAC $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CHA NH_Y HHAD $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CHA NH_Y HHAB $pd_v 109.500 -eval ($pd_v=$pd_x* 640.0) ANGLE HHAC NH_Y HHAD $pd_v 109.500 -eval ($pd_v=$pd_x* 640.0) ANGLE HHAC NH_Y HHAB $pd_v 109.500 -eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 - - IMPRoper C CH1E HA HA 500.00 {sd= 0.031} 0 -70.4072 - IMPRoper C CH1E OC OC 500.00 {sd= 0.031} 0 0.0210 - IMPRoper C CH2E HA HA 500.00 {sd= 0.031} 0 -70.4459 - IMPRoper HA HA C HA 500.00 {sd= 0.031} 0 -70.4459 !EAB - IMPRoper C CH1E O NH2 500.00 {sd= 0.031} 0 0.0124 - IMPRoper C CH2E O NH2 500.00 {sd= 0.031} 0 0.0124 - IMPRoper C CH3E O NH2 500.00 {sd= 0.031} 0 0.0124 - IMPRoper C CH2E OC OC 500.00 {sd= 0.031} 0 -0.0137 - IMPRoper C CH2E OC OH1 500.00 {sd= 0.031} 0 -0.0137 - IMPRoper C CH2G OC OC 500.00 {sd= 0.031} 0 0.0223 - IMPRoper C NC2 H NH1 500.00 {sd= 0.031} 0 -0.0121 - IMPRoper C NH1 HA HA 500.00 {sd= 0.031} 0 -70.8745 - IMPRoper C NH1 NC2 NC2 500.00 {sd= 0.031} 0 -0.0088 - IMPRoper C NH3 HA HA 500.00 {sd= 0.031} 0 70.6479 - IMPRoper C5 CH1E HA HA 500.00 {sd= 0.031} 0 -69.9815 - IMPRoper C5 CH2E NH1 CR1E 500.00 {sd= 0.031} 0 -0.0386 - IMPRoper C5 CH2E NH1 CR1H 500.00 {sd= 0.031} 0 -0.0237 - IMPRoper C5 CH2E NR CR1E 500.00 {sd= 0.031} 0 0.0178 - IMPRoper C5 CR1E NH1 CRH 500.00 {sd= 0.031} 0 0.0072 - IMPRoper C5 CR1E NR CRH 500.00 {sd= 0.031} 0 -0.0138 - IMPRoper C5 CR1H NH1 CRHH 500.00 {sd= 0.031} 0 -0.0209 - IMPRoper C5 CR1H NR CRHH 500.00 {sd= 0.031} 0 -0.0209 - IMPRoper C5 NH1 CRH NR 500.00 {sd= 0.031} 0 -0.0652 - IMPRoper C5 NH1 CRHH NH1 500.00 {sd= 0.031} 0 -0.0660 - IMPRoper C5 NH1 CRHH NR 500.00 {sd= 0.031} 0 -0.0660 - IMPRoper C5 NR CRH NH1 500.00 {sd= 0.031} 0 0.0250 - IMPRoper C5W CH1E HA HA 500.00 {sd= 0.031} 0 -70.0142 - IMPRoper C5W CH2E HA HA 500.00 {sd= 0.031} 0 -70.0142 - IMPRoper C5W CW CR1E CR1E 500.00 {sd= 0.031} 0 -179.9506 - IMPRoper C5W CW CR1E CY2 500.00 {sd= 0.031} 0 -179.9506 - IMPRoper C5W CW CW CR1W 500.00 {sd= 0.031} 0 179.9618 - IMPRoper CF CH1E HA HA 500.00 {sd= 0.031} 0 -70.0169 - IMPRoper CF CR1E CR1E CR1E 500.00 {sd= 0.031} 0 0.0069 - IMPRoper CF CR1E CR1E HA 500.00 {sd= 0.031} 0 179.9729 - IMPRoper CH1E C CH2P N 500.00 {sd= 0.031} 0 0.0332 - IMPRoper CH1E C CH1P N 500.00 {sd= 0.031} 0 0.0332 - IMPRoper CH1E C H NH1 500.00 {sd= 0.031} 0 0.0000 !c - IMPRoper CH3E C H NH1 500.00 {sd= 0.031} 0 0.0000 - IMPRoper CH1E C N CH1E 500.00 {sd= 0.031} 0 179.9873 - IMPRoper CH3E C N CH1E 500.00 {sd= 0.031} 0 179.9873 - IMPRoper CH1E C N CH2P 500.00 {sd= 0.031} 0 0.0025 - IMPRoper CH1E C N CH1P 500.00 {sd= 0.031} 0 0.0025 - IMPRoper CH1E N C CH2G 500.00 {sd= 0.031} 0 179.9856 - IMPRoper CH1E NH1 C CH2G 500.00 {sd= 0.031} 0 -179.9916 - IMPRoper CH2E C NH1 CH2G 500.00 {sd= 0.031} 0 -179.9916 !for iso-peptidebond with GLY (AB 2015-10) - IMPRoper CH1E C NH1 CH1E 500.00 {sd= 0.031} 0 -180.0067 - IMPRoper CH1E C NH1 CH2E 500.00 {sd= 0.031} 0 -180.0067 - IMPRoper CH1E C NH1 CH3E 500.00 {sd= 0.031} 0 -180.0067 ! for NME - IMPRoper HA HA CH3E NH1 500.00 {sd= 0.031} 0 35.2640 ! for NME - IMPRoper CH2G C NH1 CH3E 500.00 {sd= 0.031} 0 -180.0067 ! for NME - IMPRoper CH1E C NH1 CH2G 500.00 {sd= 0.031} 0 -180.0018 - IMPRoper CH1E C NH2 H 500.00 {sd= 0.031} 0 0.0000 !c - IMPRoper CH1E C NH1 H 500.00 {sd= 0.031} 0 0.0000 !c - IMPRoper CH3E C NH1 H 500.00 {sd= 0.031} 0 0.0000 - IMPRoper CH1E C NH1 HA 500.00 {sd= 0.031} 0 66.2535 - IMPRoper CH1E NH1 C HA 500.00 {sd= 0.031} 0 66.2535 ! d-amino acid - IMPRoper CH1E CCIS NH1 HA 500.00 {sd= 0.031} 0 66.2535 - IMPRoper CH1E NH1 CCIS HA 500.00 {sd= 0.031} 0 66.2535 ! d-amino acid - IMPRoper CH1E C NH3 HA 500.00 {sd= 0.031} 0 66.3265 - IMPRoper CH1E NH3 C HA 500.00 {sd= 0.031} 0 66.3265 ! d-amino acid - IMPRoper CH1E CH1E HA HA 500.00 {sd= 0.031} 0 -69.6639 - IMPRoper CH1P CH1E HA HA 500.00 {sd= 0.031} 0 -69.6639 - IMPRoper CH2E C N HA 500.00 {sd= 0.031} 0 67.7957 - IMPRoper CH2E C NH1 H 500.00 {sd= 0.031} 0 0.0000 !c - IMPRoper CH2E N C HA 500.00 {sd= 0.031} 0 67.7957 ! d-amino acid - IMPRoper CH2E CCIS N HA 500.00 {sd= 0.031} 0 67.7957 ! cis pept - IMPRoper CH2E N CCIS HA 500.00 {sd= 0.031} 0 67.7957 ! cis pept - IMPRoper CH2E C NH1 HA 500.00 {sd= 0.031} 0 66.1640 ! d-amino acid - IMPRoper CH2E NH1 C HA 500.00 {sd= 0.031} 0 66.1640 - IMPRoper CH2E NH1 HA HA 500.00 {sd= 0.031} 0 -70.8745 - IMPRoper CH2E C NH1 HA 500.00 {sd= 0.031} 0 66.1640 - IMPRoper CH2E C NH1 CH1E 500.00 {sd= 0.031} 0 -180.0067 - IMPRoper CH2E C NH1 CH2E 500.00 {sd= 0.031} 0 -180.0067 - IMPRoper CH2E NH1 C CH1E 500.00 {sd= 0.031} 0 -180.0067 ! d-amino acid - IMPRoper CH2E CCIS NH1 HA 500.00 {sd= 0.031} 0 66.1640 - IMPRoper CH2E NH1 CCIS HA 500.00 {sd= 0.031} 0 66.1640 ! d-amino acid - IMPRoper CH2E C NH2 H 500.00 {sd= 0.031} 0 0.0000 - IMPRoper CH2E H C NH2 500.00 {sd= 0.031} 0 0.0032 - IMPRoper CH2E C NH3 HA 500.00 {sd= 0.031} 0 66.3265 - IMPRoper CH2E NH3 C HA 500.00 {sd= 0.031} 0 66.3265 - IMPRoper CH2E C5W CW CW 500.00 {sd= 0.031} 0 179.9679 - IMPRoper CH2E CF CR1E CR1E 500.00 {sd= 0.031} 0 -179.9993 - IMPRoper CH2E CH1E HA HA 500.00 {sd= 0.031} 0 -70.0781 - IMPRoper CH2P CH1E HA HA 500.00 {sd= 0.031} 0 -70.0781 - IMPRoper CH2P CH2E HA OHP 500.00 {sd= 0.031} 0 -65.9907 - IMPRoper CH2P CH2E HA OH1 500.00 {sd= 0.031} 0 -65.9907 - IMPRoper CH2P CH2E HA OHP 500.00 {sd= 0.031} 0 -65.9907 - IMPRoper CH2E CH2E HA HA 500.00 {sd= 0.031} 0 -70.7825 - IMPRoper CH2P CH2E HA HA 500.00 {sd= 0.031} 0 -70.7825 - IMPRoper CH2E CH1P HA HA 500.00 {sd= 0.031} 0 -70.0781 - IMPRoper CH2E CH2P HA HA 500.00 {sd= 0.031} 0 -70.7825 - IMPRoper CH2E CH3E CH1E HA 500.00 {sd= 0.031} 0 -65.2137 - IMPRoper CH2E CY CR1E CR1E 500.00 {sd= 0.031} 0 -179.9903 - IMPRoper CH2G C N CH2P 500.00 {sd= 0.031} 0 -0.0116 - IMPRoper CH2G C NH1 CH2G 500.00 {sd= 0.031} 0 179.9899 - IMPRoper CH2G C NH1 H 500.00 {sd= 0.031} 0 0.0000 !c - IMPRoper CH2G C NH2 H 500.00 {sd= 0.031} 0 0.0000 !c - IMPRoper CH2P CH1E HA HA 500.00 {sd= 0.031} 0 -71.9385 - IMPRoper CH2P CH1E HC HC 500.00 {sd= 0.031} 0 -70.7727 - IMPRoper CH2P CH2E HA HA 500.00 {sd= 0.031} 0 -71.8986 - IMPRoper CH3E C NH1 H 500.00 {sd= 0.031} 0 65.9907 - IMPRoper CH3E C NH1 HA 500.00 {sd= 0.031} 0 65.9907 - IMPRoper CH3E NH1 C HA 500.00 {sd= 0.031} 0 65.9907 !d-amino acid - IMPRoper CH3E C NH1 CH2G 500.00 {sd= 0.031} 0 -179.9916 - IMPRoper CH3E CCIS NH1 HA 500.00 {sd= 0.031} 0 65.9907 - IMPRoper CH3E NH1 CCIS HA 500.00 {sd= 0.031} 0 65.9907 !d-amino acid - IMPRoper CH3E C NH3 HA 500.00 {sd= 0.031} 0 65.6779 - IMPRoper CH3E NH3 C HA 500.00 {sd= 0.031} 0 65.6779 !d-amino acid - IMPRoper CH3E CCIS NH3 HA 500.00 {sd= 0.031} 0 65.6779 - IMPRoper CH3E NH3 CCIS HA 500.00 {sd= 0.031} 0 65.6779 !d-amino acid - IMPRoper CH3E CH1E HA HA 500.00 {sd= 0.031} 0 -70.1069 - IMPRoper CH3E CH3E CH1E HA 500.00 {sd= 0.031} 0 -65.0462 - IMPRoper CH3E CH3E CH2E HA 500.00 {sd= 0.031} 0 -65.1424 - IMPRoper CH3E OH1 CH1E HA 500.00 {sd= 0.031} 0 66.1521 - IMPRoper CH3E OHP CH1E HA 500.00 {sd= 0.031} 0 66.1521 - IMPRoper CH2P OHP CH1P HA 500.00 {sd= 0.031} 0 66.1521 ! To change sign if stereochemistry is wrong - IMPRoper CH2P OHP CH1E HA 500.00 {sd= 0.031} 0 66.1521 ! To change sign if stereochemistry is wrong - IMPRoper CH3E OH1 CH1E HA 500.00 {sd= 0.031} 0 66.1521 - IMPRoper CH3E OHP CH1E HA 500.00 {sd= 0.031} 0 66.1521 - IMPRoper CH2P OH1 CH1P HA 500.00 {sd= 0.031} 0 66.1521 ! To change sign if stereochemistry is wrong - IMPRoper CH2P OHP CH1P HA 500.00 {sd= 0.031} 0 66.1521 ! To change sign if stereochemistry is wrong - IMPRoper CR1E C5 NH1 CRH 500.00 {sd= 0.031} 0 0.0557 - IMPRoper CR1E C5 NR CRH 500.00 {sd= 0.031} 0 -0.0198 - IMPRoper CR1E C5W CW CR1E 500.00 {sd= 0.031} 0 179.9645 - IMPRoper CR1E CF CR1E CR1E 500.00 {sd= 0.031} 0 -0.0034 - IMPRoper CR1E CF CR1E HA 500.00 {sd= 0.031} 0 -179.9624 - IMPRoper CR1E CR1E CR1E CR1E 500.00 {sd= 0.031} 0 -0.0034 - IMPRoper CR1E CR1E CR1E HA 500.00 {sd= 0.031} 0 179.9935 - IMPRoper CR1E CR1E CR1W CR1W 500.00 {sd= 0.031} 0 -0.0413 - IMPRoper CR1E CY2 CR1W CR1W 500.00 {sd= 0.031} 0 -0.0413 - IMPRoper CR1E CR1E CR1W HA 500.00 {sd= 0.031} 0 -179.9535 - IMPRoper CR1E CR1E CW CW 500.00 {sd= 0.031} 0 -0.0109 - IMPRoper CR1E CR1E CY CR1E 500.00 {sd= 0.031} 0 0.0135 - IMPRoper CR1E CR1E CY2 CR1E 500.00 {sd= 0.031} 0 0.0133 - IMPRoper CR1E CR1E CY2 OH1 500.00 {sd= 0.031} 0 -179.9788 - IMPRoper CR1W CR1W CY2 OH1 500.00 {sd= 0.031} 0 -179.9788 - IMPRoper CR1E CR1E CY2 OHP 500.00 {sd= 0.031} 0 -179.9788 - IMPRoper CR1E CR1E CY2 OUF 500.00 {sd= 0.031} 0 -179.9788 - IMPRoper CR1E CR1W CR1W CW 500.00 {sd= 0.031} 0 0.0360 - IMPRoper CR1E CR1W CR1W HA 500.00 {sd= 0.031} 0 179.9725 - IMPRoper CR1E CW CW CR1W 500.00 {sd= 0.031} 0 0.0072 - IMPRoper CR1E CW CW NH1 500.00 {sd= 0.031} 0 -179.9720 - IMPRoper CR1E CY CR1E HA 500.00 {sd= 0.031} 0 -179.9985 - IMPRoper CR1E CY2 CR1E HA 500.00 {sd= 0.031} 0 179.9891 - IMPRoper CR1E CY2 CR1W HA 500.00 {sd= 0.031} 0 179.9891 - IMPRoper CR1E NH1 C5 HA 500.00 {sd= 0.031} 0 -0.0175 - IMPRoper CR1E NH1 CRH NR 500.00 {sd= 0.031} 0 -0.0206 - IMPRoper CR1E NH1 CW CR1W 500.00 {sd= 0.031} 0 -179.9685 - IMPRoper CR1E NR C5 HA 500.00 {sd= 0.031} 0 -0.0096 - IMPRoper CR1E NR CRH NH1 500.00 {sd= 0.031} 0 0.0490 - IMPRoper CR1H C5 NH1 CRHH 500.00 {sd= 0.031} 0 0.0496 - IMPRoper CR1H C5 NR CRHH 500.00 {sd= 0.031} 0 0.0496 - IMPRoper CR1H NH1 C5 HA 500.00 {sd= 0.031} 0 0.0047 - IMPRoper CR1H NR C5 HA 500.00 {sd= 0.031} 0 0.0047 - IMPRoper CR1H NH1 CRHH NH1 500.00 {sd= 0.031} 0 0.0534 - IMPRoper CR1H NR CRHH NH1 500.00 {sd= 0.031} 0 0.0534 - IMPRoper CR1W CR1E CR1E CW 500.00 {sd= 0.031} 0 0.0275 - IMPRoper CR1W CY2 CR1E CW 500.00 {sd= 0.031} 0 0.0275 - IMPRoper CR1W CR1E CR1E HA 500.00 {sd= 0.031} 0 -179.9902 - IMPRoper CR1W CR1W CR1E HA 500.00 {sd= 0.031} 0 179.9587 - IMPRoper CR1W CR1W CW CW 500.00 {sd= 0.031} 0 -0.0194 - IMPRoper CR1W CR1W CW NH1 500.00 {sd= 0.031} 0 179.9546 - IMPRoper CR1W CY2 CR1E HA 500.00 {sd= 0.031} 0 179.9891 - IMPRoper CR1W CR1W CY2 OH1 500.00 {sd= 0.031} 0 -179.9788 - IMPRoper CRH NH1 NR HA 500.00 {sd= 0.031} 0 0.0429 - IMPRoper CRH NR NH1 HA 500.00 {sd= 0.031} 0 -0.0123 - IMPRoper CRHH NH1 NH1 HA 500.00 {sd= 0.031} 0 0.0414 - IMPRoper CRHH NH1 NR HA 500.00 {sd= 0.031} 0 0.0414 - IMPRoper CW CW CR1E CY2 500.00 {sd= 0.031} 0 0.0275 - IMPRoper CW CW NH1 H 500.00 {sd= 0.031} 0 179.9788 - IMPRoper CW NH1 CR1E HA 500.00 {sd= 0.031} 0 -179.9528 - IMPRoper CY CH1E HA HA 500.00 {sd= 0.031} 0 -70.0662 - IMPRoper CY CR1E CR1E CY2 500.00 {sd= 0.031} 0 -0.0270 - IMPRoper CY CR1E CR1E HA 500.00 {sd= 0.031} 0 -179.9841 - IMPRoper CY2 CR1W CR1W CW 500.00 {sd= 0.031} 0 0.0360 - IMPRoper CY2 CR1E CR1E HA 500.00 {sd= 0.031} 0 179.9517 - IMPRoper CY2 CR1W CR1W HA 500.00 {sd= 0.031} 0 179.9517 - IMPRoper H C CH2E NH1 500.00 {sd= 0.031} 0 0.0051 - IMPRoper H C CH3E NH1 500.00 {sd= 0.031} 0 0.0051 - IMPRoper H C5 CRH NH1 500.00 {sd= 0.031} 0 0.0263 - IMPRoper H CR1H CRHH NH1 500.00 {sd= 0.031} 0 0.0000 ! added for doubly protonated HIS, 1/10/12 Pieter Hendrickx - IMPRoper H CR1E CRH NH1 500.00 {sd= 0.031} 0 0.0000 ! added for doubly protonated HIS, 1/10/12 Pieter Hendrickx - IMPRoper H C5 CRHH NH1 500.00 {sd= 0.031} 0 0.0282 - IMPRoper H H C NH1 500.00 {sd= 0.031} 0 0.0032 - IMPRoper H H C NH2 500.00 {sd= 0.031} 0 0.0032 - IMPRoper HA C NH1 CH2E 500.00 {sd= 0.031} 0 66.1640 - IMPRoper HA CH1E HA HA 500.00 {sd= 0.031} 0 -66.5692 - IMPRoper HA CH2E HA HA 500.00 {sd= 0.031} 0 -66.5934 - IMPRoper HA HA CH1E OH1 500.00 {sd= 0.031} 0 -69.8494 - IMPRoper HA HA CH1P OH1 500.00 {sd= 0.031} 0 -69.8494 - IMPRoper HA HA CH1P OHP 500.00 {sd= 0.031} 0 -69.8494 - IMPRoper HA HA CH1E OHP 500.00 {sd= 0.031} 0 -69.8494 - IMPRoper HA HA CH1E S 500.00 {sd= 0.031} 0 -72.0980 - IMPRoper HA HA CH1E SH1E 500.00 {sd= 0.031} 0 -72.0234 - IMPRoper HA HA CH1E SH1C 500.00 {sd= 0.031} 0 -72.0234 - IMPRoper HA HA CH1E SM 500.00 {sd= 0.031} 0 -72.0234 - IMPRoper HA HA CH1E SE 500.00 {sd= 0.031} 0 -72.0234 ! for MSE - IMPRoper HA HA CH2E NH1 500.00 {sd= 0.031} 0 -70.1253 - IMPRoper HA HA CH2E NH3 500.00 {sd= 0.031} 0 -70.4126 - IMPRoper HA HA CH2E SM 500.00 {sd= 0.031} 0 -72.4655 - IMPRoper HA HA CH2E SE 500.00 {sd= 0.031} 0 -72.4655 ! for MSE - IMPRoper HA HA CH2P N 500.00 {sd= 0.031} 0 -72.1561 - IMPRoper HA HA CH1P N 500.00 {sd= 0.031} 0 -72.1561 - IMPRoper CY CR1E CR1E HA 500.00 {sd= 0.031} 0 -179.9841 - IMPRoper O C NH1 H 500.00 {sd= 0.031} 0 -179.9841 - IMPRoper OH1 HA CH1P N 500.00 {sd= 0.031} 0 -66.1521 - IMPRoper OHP HA CH2P N 500.00 {sd= 0.031} 0 -66.1521 - IMPRoper OHP HA CH1P N 500.00 {sd= 0.031} 0 -66.1521 - IMPRoper HA HA CH2P NH3 500.00 {sd= 0.031} 0 -71.9018 - IMPRoper OH1 HA CH2P NH3 500.00 {sd= 0.031} 0 -66.1521 - IMPRoper OHP HA CH2P NH3 500.00 {sd= 0.031} 0 -66.1521 - IMPRoper HA HA SM HA 500.00 {sd= 0.031} 0 -65.1411 - IMPRoper HA HA SE HA 500.00 {sd= 0.031} 0 -65.1411 ! for MSE - IMPRoper HC CH1E HC HC 500.00 {sd= 0.031} 0 -66.4313 - IMPRoper HC CH2E HC HC 500.00 {sd= 0.031} 0 -66.4262 - IMPRoper HC CH2G HC HC 500.00 {sd= 0.031} 0 -66.4073 - IMPRoper HC HC C NC2 500.00 {sd= 0.031} 0 -0.0094 - -!!!! IMPRoper HC NC2 C NH1 500.00 {sd= 0.031} 0 0.0000 - - IMPRoper NH1 C5 CR1E NR 500.00 {sd= 0.031} 0 -0.0249 - IMPRoper NH1 C5 CR1H NH1 500.00 {sd= 0.031} 0 -0.0178 - IMPRoper NH1 C5 CR1H NR 500.00 {sd= 0.031} 0 -0.0178 - IMPRoper NH1 CR1E C5 NR 500.00 {sd= 0.031} 0 0.0078 - IMPRoper NH1 CR1E C5 NR 500.00 {sd= 0.031} 0 0.0078 - IMPRoper NR PP CR1H CRHH 500.00 {sd= 0.031} 0 0.0078 - IMPRoper NR PP OR3 OP1 500.00 {sd= 0.031} 0 -35.0000 - IMPRoper SM PP OR3 OP1 500.00 {sd= 0.031} 0 -35.0000 - IMPRoper OHP PP OR3 OP1 500.00 {sd= 0.031} 0 -35.0000 - - IMPRoper CD28 OR3 HD28 HD29 500.00 {sd= 0.031} 0 35.2640 - -! peptide group (modified 14-MAR-00) -! omega modified again (MN, 18-MAR-02) - - IMPRoper C CH1E NH1 O 500.00 0 0.0000 ! - IMPRoper C CH2E NH1 O 500.00 0 0.0000 ! - IMPRoper C CH3E NH1 O 500.00 0 0.0000 ! - IMPRoper C CH1E NH2 O 500.00 0 0.0000 ! - IMPRoper C CH1E N O 500.00 0 0.0000 ! aaa-pro - IMPRoper C CH3E N O 500.00 0 0.0000 ! ace-pro - IMPRoper C CH2E N O 500.00 0 0.0000 ! cyclic-ace-pro - IMPRoper C CH2G N O 500.00 0 0.0000 ! gly-pro - IMPRoper C CH2G NH1 O 500.00 0 0.0000 ! gly-aaa - IMPRoper C CH2G NH2 O 500.00 0 0.0000 ! - IMPRoper NH1 C CH1E H 500.00 0 0.0000 ! - IMPRoper NH1 C CH2E H 500.00 0 0.0000 ! - IMPRoper N C CH1E CH2P 500.00 0 0.0000 ! aaa-pro - IMPRoper N C CH1E CH1P 500.00 0 0.0000 ! aaa-pro - IMPRoper NH1 C CH2G H 500.00 0 0.0000 ! aaa-gly - IMPRoper NH1 C CH2E H 500.00 0 0.0000 ! iso-peptide bond - IMPRoper NH1 C CH3E H 500.00 0 0.0000 ! acetylated lysine - - IMPRoper CCIS CH1E NH1 O 500.00 0 0.0000 ! - IMPRoper CCIS CH1E N O 500.00 0 0.0000 ! aaa-pro - IMPRoper CCIS CH2G N O 500.00 0 0.0000 ! gly-pro - IMPRoper CCIS CH2G NH1 O 500.00 0 0.0000 ! gly-aaa - IMPRoper CCIS NH1 HA HA 500.00 0 -78.8745 - IMPRoper CCIS NH1 N CH1E 500.00 0 0.0000 - IMPRoper NH1 CCIS CH1E H 500.00 0 0.0000 ! - IMPRoper N CCIS CH1E CH2P 500.00 0 0.0000 ! aaa-pro - IMPRoper N CCIS CH1E CH1P 500.00 0 0.0000 ! aaa-pro - IMPRoper NH1 CCIS CH2G H 500.00 0 0.0000 ! aaa-gly - - IMPRoper CH1E C NH1 CH1E 500.00 0 180.0000 - IMPRoper CH2E C NH1 CH1E 500.00 0 180.0000 - IMPRoper CH2E C N CH1E 500.00 0 180.0000 ! cyclic-ace-pro - IMPRoper CH3E C NH1 CH1E 500.00 0 180.0000 - IMPRoper CH3E C NH1 CH2E 500.00 0 180.0000 - IMPRoper CH1E C NH1 CH2G 500.00 0 180.0000 - IMPRoper CH1E C N CH2P 500.00 0 180.0000 - IMPRoper CH1E C N CH1P 500.00 0 180.0000 - IMPRoper CH2G C NH1 CH1E 500.00 0 180.0000 - IMPRoper CH2G C NH1 CH2E 500.00 0 180.0000 - IMPRoper CH2G C NH1 CH2G 500.00 0 180.0000 - IMPRoper CH2G C N CH2P 500.00 0 180.0000 - IMPRoper CH2P C NH1 CH1E 500.00 0 180.0000 - IMPRoper CH2P C NH1 CH2G 500.00 0 180.0000 - IMPRoper CH2P C NH1 CH2P 500.00 0 180.0000 - - IMPRoper CH1E CCIS NH1 CH1E 500.00 0 0.0000 - IMPRoper CH1E CCIS NH1 CH2G 500.00 0 0.0000 - IMPRoper CH1E CCIS N CH1E 500.00 0 0.0000 - IMPRoper CH1E CCIS N CH2P 500.00 0 0.0000 - IMPRoper CH1E CCIS N CH1P 500.00 0 0.0000 - IMPRoper CH2G CCIS NH1 CH1E 500.00 0 0.0000 - IMPRoper CH2G CCIS N CH1E 500.00 0 0.0000 - IMPRoper CH2G CCIS NH1 CH2G 500.00 0 0.0000 - IMPRoper CH2G CCIS N CH2P 500.00 0 0.0000 - IMPRoper CH2P CCIS NH1 CH1E 500.00 0 0.0000 - IMPRoper CH2P CCIS NH1 CH2G 500.00 0 0.0000 - IMPRoper CH2P CCIS NH1 CH2P 500.00 0 0.0000 - -! added impropers for Arg planarity to reduce chances of reaching singularity, ATB 8/12/10 - improper CH2E NH1 C NC2 500.0 0 0.0 ! omega torsion angle for ARG and to maintain proper NH1/NH2 stereochemistry - improper C NC2 NC2 NH1 500.0 0 0.0 - improper NH1 C NC2 HC 100.0 2 180.0 ! ARG -c-nh2 dihdedral angle - -! Residue PNS -eval ($pd_v=$pd_x* 160.1) IMPR CD28 O3P HD28 HD29 $pd_v 0 35.264 -eval ($pd_v=$pd_x* 160.1) IMPR CD29 CD28 CD30 CD31 $pd_v 0 35.264 -eval ($pd_v=$pd_x* 160.1) IMPR CD30 CD29 HD31 HD32 $pd_v 0 35.264 -eval ($pd_v=$pd_x* 160.1) IMPR CD31 CD29 HD34 HD35 $pd_v 0 35.264 -eval ($pd_v=$pd_x* 160.1) IMPR CD32 CD29 CD34 OD33 $pd_v 0 35.264 -eval ($pd_v=$pd_x* 80.0) IMPR CD34 CD32 OD35 ND36 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 80.0) IMPR ND36 CD34 HD48 CD37 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 160.1) IMPR CD37 ND36 HD37 HD38 $pd_v 0 35.264 -eval ($pd_v=$pd_x* 160.1) IMPR CD38 CD37 HD39 HD4A $pd_v 0 35.264 -eval ($pd_v=$pd_x* 80.0) IMPR CD39 CD38 OD40 ND41 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 80.0) IMPR ND41 CD39 HD41 CD42 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 160.1) IMPR CD42 ND41 HD42 HD43 $pd_v 0 35.264 -eval ($pd_v=$pd_x* 160.1) IMPR CD43 CD42 HD44 HD45 $pd_v 0 35.264 - - -! Residue DRG -eval ($pd_v=$pd_x* 800.0) IMPR CHAO CHAS CHAI CHAJ $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CH_Y CHA OH_Y OHXT $pd_v 0 0.000 -eval ($pd_v=$pd_x* 400.0) IMPR CHAS CHAC NHAQ CHAD $pd_v 0 35.264 -eval ($pd_v=$pd_x* 400.0) IMPR NHAQ CHAS OHAH CHAR $pd_v 0 35.264 -eval ($pd_v=$pd_x* 400.0) IMPR CHAR NHAQ CHAB CHAA $pd_v 0 35.264 -eval ($pd_v=$pd_x* 400.0) IMPR CHA CHB CH_Y NH_Y $pd_v 0 35.264 -eval ($pd_v=$pd_x* 400.0) IMPR NH_Y CHA HHAD HHAC $pd_v 0 35.264 - -! CR3-CR3 sidechain dihedrals - - DIHEdral C CH2E CH2E CH1E 2.00 3 0.0000 - DIHEdral CH1E CH1E CH2E CH3E 2.00 3 0.0000 - DIHEdral CH1E CH2E CH2E CH2E 2.00 3 0.0000 - DIHEdral CH1E CH2E CH2E SM 2.00 3 0.0000 - DIHEdral CH1E CH2E CH2E SE 2.00 3 0.0000 ! for MSE - DIHEdral CH2E CH1E CH1E NH1 2.00 3 0.0000 - DIHEdral CH2E CH2E CH2E CH2E 2.00 3 0.0000 - DIHEdral NH1 CH2E CH2E CH2E 2.00 3 0.0000 - DIHEdral NH3 CH2E CH2E CH2E 2.00 3 0.0000 - DIHEdral CH2E CH2E CH2E NH1 2.00 3 0.0000 - DIHEdral C CH2E SM CH2E 2.00 3 0.0000 - DIHEdral CH1E CH2E SM CH2E 2.00 3 0.0000 - DIHEdral CH2E CH2E SM CH3E 2.00 3 0.0000 - DIHEdral CH2E CH2E SE CH3E 2.00 3 0.0000 ! for MSE - DIHEdral CH3E CH1E CH1E NH1 2.00 3 0.0000 - DIHEdral CH3E CH1E CH1E OH1 2.00 3 0.0000 - DIHEdral CH2E CH2E CH1E OH1 2.00 3 0.0000 - DIHEdral CH3E CH1E CH2E CH1E 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E C 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E C5 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E C5W 2.00 3 0.0000 - DIHEdral NH1 CH2E CH2E C5W 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E CF 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E CH1E 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E CH2E 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E CY 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E OH1 2.00 3 0.0000 - DIHEdral NH1 CH1E CH1E OH1 2.00 3 0.0000 !added 14-APR-99 - DIHEdral NH1 CH1E CH2E OHP 2.00 3 0.0000 - DIHEdral NH1 CH1E CH1E OHP 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E S 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E SH1E 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E SH1C 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E SM 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E SE 2.00 3 0.0000 ! for MSE - -! chi1 modifications at N-terminus - - DIHEdral NH3 CH1E CH2E C 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E C5 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E C5W 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E CF 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E CH1E 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E CH2E 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E CY 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E OH1 2.00 3 0.0000 - DIHEdral NH3 CH1E CH1E OH1 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E OHP 2.00 3 0.0000 - DIHEdral NH3 CH1E CH1E OHP 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E S 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E SH1E 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E SH1C 2.00 3 0.0000 - DIHEdral NH3 CH1E CH1E CH3E 2.00 3 0.0000 - DIHEdral NH3 CH1E CH1E CH2E 2.00 3 0.0000 - -! CR3-CR2 (Planar) sidechain dihedrals (modified 09-MAR-00) - - DIHEdral CR1E C5W CH2E CH1E 1.00 2 0.0000 !Trp - DIHEdral CW C5W CH2E CH2E 1.00 2 0.0000 !Qsr - DIHEdral CR1E CF CH2E CH1E 1.00 2 0.0000 !Phe - DIHEdral NH1 C5 CH2E CH1E 0.60 1 0.0000 !His - DIHEdral CR1H C5 CH2E CH1E 0.80 2 0.0000 !His - DIHEdral NR C5 CH2E CH1E 0.60 1 0.0000 !His - DIHEdral CR1E C5 CH2E CH1E 0.80 2 0.0000 !His - DIHEdral CH1E CH2E CY CR1E 1.00 2 0.0000 !Tyr - DIHEDral CR1E CY2 OH1 H 2.00 2 90.000 !Tyr - DIHEDral CR1W CY2 OH1 H 2.00 2 90.000 !Qsr - DIHEDral CR1E CY2 OHP PP 2.00 2 90.000 !Ptr,Typ - DIHEDral CR1E CY2 OUF SUF 2.00 2 90.000 !Tys - DIHEdral CH2E CH2E NH1 C 2.00 1 0.0000 !Arg - DIHEdral O C CH2E CH1E 1.00 6 0.0000 !Asn (+ 3 60.000?) - DIHEdral OC C CH2E CH1E MULT 2 1.00 2 0.0000 0.5 6 0.0000 !Asp - DIHEdral O C CH2E CH2E 2.00 6 0.0000 !Gln (+ 3 60.000?) - DIHEdral OC C CH2E CH2E MULT 2 1.00 2 0.0000 0.5 6 0.0000 !Glu - -! sidechain CH3 and NH3 groups (added 12-MAR-00) - - DIHEdral HC NH3 CH2E CH2E 1.00 3 0.0000 !Lys - DIHEdral H NH1 CH2E CH2E 1.00 3 0.0000 !Lys - DIHEdral HA CH3E CH1E C 1.00 3 0.0000 !Ala - DIHEdral HA CH3E CH2E CH1E 1.00 3 0.0000 !Ile - DIHEdral HA CH3E CH1E CH1E 1.00 3 0.0000 !Ile/Thr/Val - DIHEdral HA CH3E CH1E CH2E 1.00 3 0.0000 !Leu - DIHEdral HA CH3E SM CH2E 1.00 3 0.0000 !Met - DIHEdral HA CH3E SE CH2E 1.00 3 0.0000 !MSE - - ! added by M. Reau 01-06-21 - DIHEdral HA CH3E NH1 H 1.00 3 0.0000 !NME - - ! added by Aart Nederveen July 3 2003 - DIHEdral HA CH3E CH1E CCIS 1.00 3 0.0000 !Ala - -! N and C terminal groups (ace planarity taken care of by peptide bond added 12-MAR-00) - - DIHEdral HC NH3 CH1E CCIS 2.00 3 0.0000 !Non-Gly/Pro N-terminus - DIHEdral HC NH3 CH1E C 2.00 3 0.0000 !Non-Gly/Pro N-terminus - DIHEdral HC NH3 CH2G C 2.00 3 0.0000 !Gly N-terminus - DIHEdral HC NH3 CH2G CCIS 2.00 3 0.0000 !Gly/Pro N-terminus - DIHEdral OC C CH1E NH1 2.00 2 0.0000 !Non-Gly/Pro COO-terminus - DIHEdral O C CH1E NH1 2.00 2 0.0000 - DIHEdral O C CH2G NH1 2.00 2 0.0000 !for iso-peptidebond with GLY (AB 2015-10) - DIHEdral O C CH2G NH2 2.00 2 0.0000 !for iso-peptidebond with GLY (AB 2015-10) - DIHEdral OC C CH1E NH3 2.00 2 0.0000 !Non-Gly/Pro COO-terminus - DIHEdral OC C CH2G NH1 1.00 6 0.0000 !Gly COO-terminus - DIHEdral OC C CH2G NH2 1.00 6 0.0000 !Gly COO-terminus - DIHEdral OC C CH2G NH3 1.00 6 0.0000 !Gly COO-terminus - DIHEdral OC C CH1E N 2.00 2 0.0000 !Pro COO-terminus - DIHEdral NH2 C CH1E NH1 2.00 2 0.0000 !Non-Gly/Pro CONH2-terminus - DIHEdral NH2 C CH2G NH1 1.00 6 0.0000 !Gly CONH2-terminus (+ 3 60.000?) - DIHEdral NH2 C CH2G NH2 1.00 6 0.0000 !Gly CONH2-terminus (+ 3 60.000?) - DIHEdral NH2 C CH1E N 2.00 2 0.0000 !Pro CONH2-terminus - -! backbone psi (not active with usual topology file modified 03-JUL-01) -! DIHEdral NH1 CH1E C NH1 MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !aaa-aaa -! DIHEdral NH1 CH2G C NH1 MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !gly-aaa -! DIHEdral NH3 CH1E C NH1 MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !Nterm-aaa-aaa -! DIHEdral NH3 CH2G C NH1 MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !Nterm-gly-aaa -! DIHEdral N CH1E C NH1 MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !pro-aaa - -! DIHEdral NH1 CH1E C N MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !aaa-pro -! DIHEdral NH1 CH2G C N MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !gly-pro -! DIHEdral NH3 CH1E C N MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !Nterm-aaa-pro -! DIHEdral NH3 CH2G C N MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !Nterm-gly-pro -! DIHEdral N CH1E C N MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !pro-pro - -! backbone psi related due to O & CB (not active with usual topology file added 07-JUL-01) - DIHEdral CH2E CH1E C O MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-aaa - DIHEdral CH3E CH1E C O MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !ala-aaa - DIHEdral CH1E CH1E C O MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !(ile,thr,val)-aaa - -! backbone psi related due to O & CB (not active with usual topology file added 07-JUL-01) - DIHEdral CH2E CH1E CCIS O MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-aaa - DIHEdral CH3E CH1E CCIS O MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !ala-aaa - DIHEdral CH1E CH1E CCIS O MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !(ile,thr,val)-aaa - -! backbone psi related due to NH & CB (N.B. 2.0x the strength of above not active with usual topology file added 03-JUL-01 modified 07-JUL-01) - DIHEdral CH2E CH1E C NH1 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-aaa - DIHEdral CH2E CH2E C NH1 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-aaa - DIHEdral CH3E CH1E C NH1 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !ala-aaa - DIHEdral CH1E CH1E C NH1 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !(ile,thr,val)-aaa - DIHEdral CH2E CH1E CCIS NH1 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-aaa - DIHEdral CH3E CH1E CCIS NH1 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !ala-aaa - DIHEdral CH1E CH1E CCIS NH1 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !(ile,thr,val)-aaa - DIHEdral CH2E CH1E C NH2 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-aaa - DIHEdral CH2E CH2E C NH2 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-aaa - DIHEdral CH3E CH1E C NH2 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !ala-aaa - DIHEdral CH1E CH1E C NH2 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !(ile,thr,val)-aaa - DIHEdral CH2E CH1E CCIS NH2 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-aaa - DIHEdral CH3E CH1E CCIS NH2 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !ala-aaa - DIHEdral CH1E CH1E CCIS NH2 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !(ile,thr,val)-aaa - - DIHEdral CH2E CH1E C N MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-pro - DIHEdral CH3E CH1E C N MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !ala-pro - DIHEdral CH1E CH1E C N MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !(ile,thr,val)-pro - - DIHEdral CH2E CH1E CCIS N MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-pro - DIHEdral CH3E CH1E CCIS N MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !ala-pro - DIHEdral CH1E CH1E CCIS N MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !(ile,thr,val)-pro - -! backbone phi (not active with usual topology file modified 03-JUL-01) - DIHEdral C NH1 CH1E C MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-aaa - DIHEdral C NH1 CH2G C MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-gly -! backbone phi (not active with usual topology file modified 03-JUL-01) - DIHEdral CCIS NH1 CH1E C MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-aaa - DIHEdral CCIS NH1 CH2G C MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-gly -! backbone phi (not active with usual topology file modified 03-JUL-01) - DIHEdral C NH1 CH1E CCIS MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-aaa - DIHEdral C NH1 CH2G CCIS MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-gly -! backbone phi (not active with usual topology file modified 03-JUL-01) - DIHEdral CCIS NH1 CH1E CCIS MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-aaa - DIHEdral CCIS NH1 CH2G CCIS MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-gly - -! backbone phi related due to O & CB N.B. 1.33x the strength of phi above (not active with usual topology file added 03-JUL-01) - DIHEdral C NH1 CH1E CH2E MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-aaa - DIHEdral C NH1 CH1E CH3E MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-ala - DIHEdral C NH1 CH1E CH1E MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-(ile,thr,val) - DIHEdral CCIS NH1 CH1E CH2E MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-aaa - DIHEdral CCIS NH1 CH1E CH3E MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-ala - DIHEdral CCIS NH1 CH1E CH1E MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-(ile,thr,val) - -! disulphide (modified 07-JUL-01) - - DIHEdral CH2E S S CH2E MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.4 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.075 6 0.0000 !aaa-aaa -! DIHEdral CH2E S S CH2E 0.5 2 0.0000 - -! Phosphorylated Histidine (AB 1-05-03) - DIHEdral OR3 PP NR CRHH 2.0 2 0.0 - -! Phosphorylated Cysteine (AB 7-05-03) - DIHEdral OR3 PP SM CH2E 2.0 2 0.0 - -! Phosphorylated Tyrosine (AB 8-05-06) - DIHEdral OR3 PP OHP CY2 2.0 2 0.0 - -! Phosphorylated Serine (AB 25-01-10) - DIHEdral OR3 PP OHP CH2E 2.0 2 0.0 - -! Phosphorylated Threonine (AB 25-01-10) - DIHEdral OR3 PP OHP CH1E 2.0 2 0.0 - -! Suflonated Tyrosine (AB 6-08-08) - DIHEdral OUF SUF OUF CY2 2.0 2 0.0 - -! Acetylated Lyine (AB 20-03-09) - DIHEdral CH2E NH1 C CH3E 500.0 2 180.0 - DIHEdral CH2E NH1 C O 500.0 2 0.0 - DIHEdral H NH1 C O 500.0 2 180.0 - DIHEdral H NH1 C CH3E 500.0 2 0.0 - -! Acetylated GLY (AB 27-02-14) - DIHEdral CH2G NH1 C CH3E 500.0 2 180.0 - DIHEdral CH3E C NH1 CH2G 500.0 2 180.0 - -! Residue PNS -eval ($pd_v=$pd_x* 5.6) DIHE CD28 O3P P OG $pd_v 2 0.000 -eval ($pd_v=$pd_x* 0.9) DIHE CD29 CD28 O3P P $pd_v 3 0.000 -eval ($pd_v=$pd_x* 19.6) DIHE CD32 CD29 CD28 O3P $pd_v 3 0.000 -eval ($pd_v=$pd_x* 19.6) DIHE HD30 CD30 CD29 CD28 $pd_v 3 0.000 -eval ($pd_v=$pd_x* 19.6) DIHE HD33 CD31 CD29 CD28 $pd_v 3 0.000 -eval ($pd_v=$pd_x* 19.6) DIHE CD34 CD32 CD29 CD28 $pd_v 3 0.000 -eval ($pd_v=$pd_x* 0.9) DIHE CD29 CD32 OD33 HD46 $pd_v 3 0.000 -eval ($pd_v=$pd_x* 0.6) DIHE CD29 CD32 CD34 ND36 $pd_v 6 0.000 -eval ($pd_v=$pd_x* 641.1) DIHE CD32 CD34 ND36 CD37 $pd_v 2 180.000 -eval ($pd_v=$pd_x* 0.6) DIHE CD38 CD37 ND36 CD34 $pd_v 6 180.000 -eval ($pd_v=$pd_x* 19.6) DIHE CD39 CD38 CD37 ND36 $pd_v 3 0.000 -eval ($pd_v=$pd_x* 0.6) DIHE CD37 CD38 CD39 ND41 $pd_v 6 0.000 -eval ($pd_v=$pd_x* 641.1) DIHE CD38 CD39 ND41 CD42 $pd_v 2 180.000 -eval ($pd_v=$pd_x* 0.6) DIHE CD43 CD42 ND41 CD39 $pd_v 6 180.000 -eval ($pd_v=$pd_x* 19.6) DIHE SD44 CD43 CD42 ND41 $pd_v 3 0.000 -eval ($pd_v=$pd_x* 4.9) DIHE CD42 CD43 SD44 HD47 $pd_v 3 0.000 - - -! Residue DRG -eval ($pd_v=$pd_x* 8.1) DIHE CHAC CHAS NHAQ CHAR $pd_v 3 0.000 -eval ($pd_v=$pd_x* 0.1) DIHE CHAC CHAS CHAO CHAJ $pd_v 6 0.000 -eval ($pd_v=$pd_x* 0.9) DIHE CHAS NHAQ OHAH HHAA $pd_v 3 0.000 -eval ($pd_v=$pd_x* 8.1) DIHE CHAI CHAR NHAQ CHAS $pd_v 3 0.000 -eval ($pd_v=$pd_x* 0.1) DIHE NHAQ CHAR CHAI CHAO $pd_v 6 0.000 -eval ($pd_v=$pd_x* 19.6) DIHE CHAR CHAI CHAO CHAJ $pd_v 2 180.000 -eval ($pd_v=$pd_x* 0.1) DIHE CHAS CHAO CHAJ SHAL $pd_v 6 0.000 -eval ($pd_v=$pd_x* 4.9) DIHE S SHAL CHAJ CHAO $pd_v 3 0.000 -eval ($pd_v=$pd_x* 160.0) DIHE CH2E S SHAL CHAJ $pd_v 2 0.000 -eval ($pd_v=$pd_x* 4.9) DIHE SHAL S CH2E CH1E $pd_v 3 0.000 -eval ($pd_v=$pd_x* 19.6) DIHE S CHB CHA NH_Y $pd_v 3 0.000 -eval ($pd_v=$pd_x* 0.1) DIHE CHB CHA CH_Y OH_Y $pd_v 6 0.000 -eval ($pd_v=$pd_x* 8.1) DIHE CHB CHA NH_Y HHAB $pd_v 3 0.000 - - -if ( $exist_par_nonbonded = false ) then - evaluate ($par_nonbonded = "OPLSX") -end if - -NONBONDED CD28 0.10000 3.29633 0.10000 3.02906 -NONBONDED HD28 0.10000 2.13816 0.10000 1.87089 -NONBONDED HD29 0.10000 2.13816 0.10000 1.87089 -NONBONDED CD29 0.10000 3.29633 0.10000 3.02906 -NONBONDED CD30 0.10000 3.29633 0.10000 3.02906 -NONBONDED HD31 0.10000 2.13816 0.10000 1.87089 -NONBONDED HD32 0.10000 2.13816 0.10000 1.87089 -NONBONDED HD30 0.10000 2.13816 0.10000 1.87089 -NONBONDED CD31 0.10000 3.29633 0.10000 3.02906 -NONBONDED HD34 0.10000 2.13816 0.10000 1.87089 -NONBONDED HD35 0.10000 2.13816 0.10000 1.87089 -NONBONDED HD33 0.10000 2.13816 0.10000 1.87089 -NONBONDED CD32 0.10000 3.29633 0.10000 3.02906 -NONBONDED HD36 0.10000 2.13816 0.10000 1.87089 -NONBONDED OD33 0.10000 2.58361 0.10000 2.31634 -NONBONDED HD46 0.10000 1.42544 0.10000 1.15817 -NONBONDED CD34 0.10000 3.29633 0.10000 3.02906 -NONBONDED OD35 0.10000 2.58361 0.10000 2.31634 -NONBONDED ND36 0.10000 2.67270 0.10000 2.40543 -NONBONDED HD48 0.10000 1.42544 0.10000 1.15817 -NONBONDED CD37 0.10000 3.29633 0.10000 3.02906 -NONBONDED HD37 0.10000 2.13816 0.10000 1.87089 -NONBONDED HD38 0.10000 2.13816 0.10000 1.87089 -NONBONDED CD38 0.10000 3.29633 0.10000 3.02906 -NONBONDED HD39 0.10000 2.13816 0.10000 1.87089 -NONBONDED HD4A 0.10000 2.13816 0.10000 1.87089 -NONBONDED CD39 0.10000 3.29633 0.10000 3.02906 -NONBONDED OD40 0.10000 2.58361 0.10000 2.31634 -NONBONDED ND41 0.10000 2.67270 0.10000 2.40543 -NONBONDED HD41 0.10000 1.42544 0.10000 1.15817 -NONBONDED CD42 0.10000 3.29633 0.10000 3.02906 -NONBONDED HD42 0.10000 2.13816 0.10000 1.87089 -NONBONDED HD43 0.10000 2.13816 0.10000 1.87089 -NONBONDED CD43 0.10000 3.29633 0.10000 3.02906 -NONBONDED HD44 0.10000 2.13816 0.10000 1.87089 -NONBONDED HD45 0.10000 2.13816 0.10000 1.87089 -NONBONDED SD44 0.10000 3.20724 0.10000 2.93997 -NONBONDED HD47 0.10000 1.42544 0.10000 1.15817 -NONBONDED CHAC 0.10000 3.29633 0.10000 3.02906 -NONBONDED CHAS 0.10000 3.29633 0.10000 3.02906 -NONBONDED CHAD 0.10000 3.29633 0.10000 3.02906 -NONBONDED NHAQ 0.10000 2.67270 0.10000 2.40543 -NONBONDED OHAH 0.10000 2.58361 0.10000 2.31634 -NONBONDED HHAA 0.10000 1.42544 0.10000 1.15817 -NONBONDED CHAR 0.10000 3.29633 0.10000 3.02906 -NONBONDED CHAA 0.10000 3.29633 0.10000 3.02906 -NONBONDED CHAB 0.10000 3.29633 0.10000 3.02906 -NONBONDED CHAI 0.10000 3.29633 0.10000 3.02906 -NONBONDED CHAO 0.10000 3.29633 0.10000 3.02906 -NONBONDED CHAJ 0.10000 3.29633 0.10000 3.02906 -NONBONDED SHAL 0.10000 3.20724 0.10000 2.93997 -NONBONDED SHAM 0.10000 3.20724 0.10000 2.93997 -NONBONDED CHB 0.10000 3.29633 0.10000 3.02906 -NONBONDED CHA 0.10000 3.29633 0.10000 3.02906 -NONBONDED CH_Y 0.10000 3.29633 0.10000 3.02906 -NONBONDED OHXT 0.10000 2.58361 0.10000 2.31634 -NONBONDED OH_Y 0.10000 2.58361 0.10000 2.31634 -NONBONDED NH_Y 0.10000 2.67270 0.10000 2.40543 -NONBONDED HHAC 0.10000 1.42544 0.10000 1.15817 -NONBONDED HHAD 0.10000 1.42544 0.10000 1.15817 -NONBONDED HHAB 0.10000 1.42544 0.10000 1.15817 -NONBonded SE 0.0430 3.5100 0.0430 3.5100 ! added for MSE - - -{* nonbonding parameter section *} -{* ============================ *} - - if ($par_nonbonded = "CONTACT") then { added by 10-MAR-00 } - -! This uses distances consistent with those in a survey of atom-atom contacts -! in high resolution crystal structures (Williams et al. (1994) Protein Science 3, 1224-1235) -! implemented with the PROLSQ form: -! -! fVDW(R) = 16 * ( Rmin - R ) ^ 4 -! -! The Rmin is related to the Lennard-Jones (epsilon,sigma) form by epsilon=0.1(not used) -! and Rmin = sigma * 2 ^ (1/6). -! -{ mandatory values: - NBONds - CUTNB=7.0 WMIN=1.5 - REPEl = 1.0 - REXPonent = 4 - IREXponent = 1 - RCONst = 16.0 - TOLErance = 0.5 NBXMOD = 5 - ctonnb=5.5 ctofnb=6.0 {* for consistency only, not needed for repel *} - END -} - evaluate ($repel_radius = 1.0) - evaluate ($repel_rcons = 25) - evaluate ($repel_rexpo = 4) - evaluate ($repel_irexp = 1) - -! type sigma -evaluate ($VR_C= 3.15) -evaluate ($VR_N= 2.6) {polar value to reflect H-bonding ability} -evaluate ($VR_O= 2.4) {polar value to reflect H-bonding ability} -evaluate ($VR_S= 3.1) -evaluate ($VR_FE= 2.15) -evaluate ($VR_H= 1.85) {large for aliphatics} -evaluate ($VR_HH= 0.65) {small for H bonds} -evaluate ($VR_P= 3.4) -evaluate ($VR_I= 3.9) - -! compute 1-4 sigmas -evaluate ($VR14_C = $VR_C -0.27) -evaluate ($VR14_N = $VR_N -0.27) -evaluate ($VR14_O = $VR_O -0.27) -evaluate ($VR14_S = $VR_S -0.27) -evaluate ($VR14_FE = $VR_FE -0.27) -evaluate ($VR14_H = $VR_H -0.27) -evaluate ($VR14_HH = $VR_H -0.27) {no 1-4 H bonds are possible} -evaluate ($VR14_P = $VR_P -0.27) -evaluate ($VR14_I = $VR_I -0.27) - -evaluate ($VE=0.1) -evaluate ($VES=0.01) -! - ! eps sigma eps(1:4) sigma(1:4) - ! (kcal/mol) (A) (kcal/mol) (A) - ! -------------------------------------------------- - NONBonded H $VE $VR_HH $VE $VR14_HH - NONBonded HA $VE $VR_H $VE $VR14_H ! aliphatic hydrogen - NONBonded HC $VE $VR_HH $VE $VR14_HH ! h attached to charg. - ! - NONBonded C $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CCIS $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded C5 $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded C5W $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CF $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CW $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CY $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CY2 $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CH1E $VE $VR_C $VE $VR14_C ! \ - NONBonded CH2E $VE $VR_C $VE $VR14_C ! extended carbons - NONBonded CH2G $VE $VR_C $VE $VR14_C ! extended carbons - NONBonded CH2P $VE $VR_C $VE $VR14_C ! extended carbons - NONBonded CH1P $VE $VR_C $VE $VR14_C ! extended carbons - NONBonded CH3E $VE $VR_C $VE $VR14_C ! / - NONBonded CR1E $VE $VR_C $VE $VR14_C ! ring carbons - NONBonded CR1H $VE $VR_C $VE $VR14_C ! ring carbons - NONBonded CR1W $VE $VR_C $VE $VR14_C ! ring carbons - NONBonded CRHH $VE $VR_C $VE $VR14_C ! ring carbons - NONBonded CRH $VE $VR_C $VE $VR14_C ! ring carbons - - ! - NONBonded N $VE $VR_N $VE $VR14_N - NONBonded NC2 $VE $VR_N $VE $VR14_N - NONBonded NH1 $VE $VR_N $VE $VR14_N - NONBonded NH2 $VE $VR_N $VE $VR14_N - NONBonded NH3 $VE $VR_N $VE $VR14_N - NONBonded NP $VE $VR_N $VE $VR14_N - NONBonded NR $VE $VR_N $VE $VR14_N - ! - NONBonded O $VE $VR_O $VE $VR14_O - NONBonded OC $VE $VR_O $VE $VR14_O - NONBonded OH1 $VE $VR_O $VE $VR14_O - NONBonded OHP $VE $VR_O $VE $VR14_O - NONBonded OUF $VE $VR_O $VE $VR14_O - ! - NONBonded S $VE $VR_S $VE $VR14_S - NONBonded SM $VE $VR_S $VE $VR14_S - NONBonded SH1E $VE $VR_S $VE $VR14_S - NONBonded SH1C $VES $VR_S $VES $VR14_S - NONBonded SUF $VE $VR_S $VE $VR14_S - - - elseif ($par_nonbonded eq "PROLSQ") then -{* nonbonding parameter section *} -{* ============================ *} -!! -! This uses a new form of the REPEL function: -! fVDW(R) = RCON *( Rmin ^ IREX - R ^ IREX ) ^ REXP -! -! PROLSQ uses a function of the form: -! fVDW(R) = (1 / 0.5) ^ 4 * ( Rmin ^ 4 - R ^ 4 ) -! -! The epsilon values are arbitrary since the repel function does not depend -! on epsilon. The sigma values come from converting the Van der Waals -! radii of the PROLSQ program into sigma values using the formula: -! Rmin = sigma * 2 ^ (1/6) -! Note: Prolsq decrements Van der Waals radii for non-bonded contacts -! that involve torsion angles (1:4 contacts) by .30 A, and -! hydrogen bonds (X...Y) by .2 A (X-H...Y) by .9. The former -! decrement is accomplished in CNS by using the -! 1-4 nonbonded terms. The latter decrement is accomplished by -! decreasing the van der Waals radius of hydrogens by 0.8 -! and that of O and N by 0.1 A. -! -{ suggested values: - NBONds - CUTNB=7.0 WMIN=1.5 - REPEl = 1.0 - REXPonent = 4 - IREXponent = 1 - RCONst = 16.0 - TOLErance = 0.5 NBXMOD = 5 - ctonnb=5.5 ctofnb=6.0 {* for consistency only, not needed for repel *} - END -} - evaluate ($repel_radius = 1.0) - evaluate ($repel_rcons = 25) - evaluate ($repel_rexpo = 4) - evaluate ($repel_irexp = 1) -! type van der Waals radius correction applied for hbond -evaluate ($VR_C= 3.7) -evaluate ($VR_N= 3.0) {-0.1} -evaluate ($VR_O= 2.9) {-0.1} -evaluate ($VR_S= 3.6) -evaluate ($VR_FE= 2.4) -evaluate ($VR_H= 2.0) {from 1.6 02-APRIL-00} -evaluate ($VR_HH= 1.6) {-0.8} -evaluate ($VR_P= 3.8) -evaluate ($VR_I= 4.3) -evaluate ($VR_C_SP2= 3.4) - -{ convert radii into sigmas } -! -! sigma= vdw radius / 2 ^ (1/6) -! -evaluate ($VR_C = $VR_C / 2^(1/6)) -evaluate ($VR_N = $VR_N / 2^(1/6)) -evaluate ($VR_O = $VR_O / 2^(1/6)) -evaluate ($VR_S = $VR_S / 2^(1/6)) -evaluate ($VR_FE = $VR_FE / 2^(1/6)) -evaluate ($VR_H = $VR_H / 2^(1/6)) -evaluate ($VR_HH = $VR_HH / 2^(1/6)) -evaluate ($VR_P = $VR_P / 2^(1/6)) -evaluate ($VR_I = $VR_I / 2^(1/6)) -evaluate ($VR_C_SP2=$VR_C_SP2/ 2^(1/6)) - -{ compute 1-4 sigmas from reduced radii} -evaluate ($VR14_C = $VR_C -(0.3/ 2^(1/6))) -evaluate ($VR14_N = $VR_N -(0.3/ 2^(1/6))) -evaluate ($VR14_O = $VR_O -(0.3/ 2^(1/6))) -evaluate ($VR14_S = $VR_S -(0.3/ 2^(1/6))) -evaluate ($VR14_FE = $VR_FE -(0.3/ 2^(1/6))) -evaluate ($VR14_H = $VR_H -(0.3/ 2^(1/6))) -evaluate ($VR14_HH = $VR_HH -(0.3/ 2^(1/6))) -evaluate ($VR14_P = $VR_P -(0.3/ 2^(1/6))) -evaluate ($VR14_I = $VR_I -(0.3/ 2^(1/6))) -evaluate ($VR14_C_SP2=$VR_C_SP2-(0.3/ 2^(1/6))) - -evaluate ($VE=0.1) -evaluate ($VES=0.1) -! - ! eps sigma eps(1:4) sigma(1:4) - ! (kcal/mol) (A) (kcal/mol) (A) - ! -------------------------------------------------- - NONBonded H $VE $VR_HH $VE $VR14_HH - NONBonded HA $VE $VR_H $VE $VR14_H ! aliphatic hydrogen - NONBonded HC $VE $VR_HH $VE $VR14_HH ! h attached to charg. - ! - NONBonded C $VE $VR_C_SP2 $VE $VR14_C_SP2 ! carbonyl carbon - NONBonded CCIS $VE $VR_C_SP2 $VE $VR14_C_SP2 ! carbonyl carbon - NONBonded C5 $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded C5W $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CF $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CW $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CY $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CY2 $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CH1E $VE $VR_C $VE $VR14_C ! \ - NONBonded CH2E $VE $VR_C $VE $VR14_C ! extended carbons - NONBonded CH2G $VE $VR_C $VE $VR14_C ! extended carbons - NONBonded CH2P $VE $VR_C $VE $VR14_C ! extended carbons - NONBonded CH1P $VE $VR_C $VE $VR14_C ! extended carbons - NONBonded CH3E $VE $VR_C $VE $VR14_C ! / - NONBonded CR1E $VE $VR_C $VE $VR14_C ! ring carbons - NONBonded CR1H $VE $VR_C $VE $VR14_C ! ring carbons - NONBonded CR1W $VE $VR_C $VE $VR14_C ! ring carbons - NONBonded CRHH $VE $VR_C $VE $VR14_C ! ring carbons - NONBonded CRH $VE $VR_C $VE $VR14_C ! ring carbons - - ! - NONBonded N $VE $VR_N $VE $VR14_N - NONBonded NC2 $VE $VR_N $VE $VR14_N - NONBonded NC3 $VE $VR_N $VE $VR14_N - NONBonded NC4 $VE $VR_N $VE $VR14_N - NONBonded NH1 $VE $VR_N $VE $VR14_N - NONBonded NH2 $VE $VR_N $VE $VR14_N - NONBonded NH3 $VE $VR_N $VE $VR14_N - NONBonded NP $VE $VR_N $VE $VR14_N - NONBonded NR $VE $VR_N $VE $VR14_N - ! - NONBonded O $VE $VR_O $VE $VR14_O - NONBonded OP1 $VE $VR_O $VE $VR14_O - NONBonded OR3 $VE $VR_O $VE $VR14_O - NONBonded OC $VE $VR_O $VE $VR14_O - NONBonded OH1 $VE $VR_O $VE $VR14_O - NONBonded OHP $VE $VR_O $VE $VR14_O - NONBonded OUF $VE $VR_O $VE $VR14_O - ! - NONBonded S $VE $VR_S $VE $VR14_S - NONBonded SM $VE $VR_S $VE $VR14_S - NONBonded SH1E $VE $VR_S $VE $VR14_S - NONBonded SH1C $VES $VR_S $VES $VR14_S - NONBonded SUF $VE $VR_S $VE $VR14_S - - - - elseif ($par_nonbonded eq "PARMALLH6") then -{ suggested values for refinement in vacuo - NBONds - CUTNB=10 WMIN=1.5 - REPEl = 0.0 rdie vswitch - TOLErance = 0.5 NBXMOD = 5 - ctonnb=5.5 ctofnb=9.0 - END - HBOND - AEXP=4 REXP=6 HAEX=4 AAEX=2 ACCEPTORS - CUTHB=4.5 CTOFHB=4.0 CTONHB=3.5 CUTHA=90.0 CTOFHA=70.0 CTONHA=50.0 - end - -or - -{ suggested values: - NBONds - CUTNB=7.0 WMIN=1.5 - REPEl = 0.8 - REXPonent = 2 - IREXponent = 2 - RCONst = 5.0 - TOLErance = 0.5 NBXMOD = 5 - ctonnb=5.5 ctofnb=6.0 {* for consistency only, not needed for repel *} -END -} -} - evaluate ($repel_radius = 0.8) - evaluate ($repel_rcons = 5.0) - evaluate ($repel_rexpo = 2) - evaluate ($repel_irexp = 2) - NONBonded C 0.0903 3.2072 0.0903 3.2072 - NONBonded CCIS 0.0903 3.2072 0.0903 3.2072 - NONBonded CR1E 0.0903 3.2072 0.0903 3.2072 - NONBonded CF 0.0903 3.2072 0.0903 3.2072 - NONBonded CY 0.0903 3.2072 0.0903 3.2072 - NONBonded CY2 0.0903 3.2072 0.0903 3.2072 - NONBonded CR1W 0.0903 3.2072 0.0903 3.2072 - NONBonded CW 0.0903 3.2072 0.0903 3.2072 - NONBonded C5W 0.0903 3.2072 0.0903 3.2072 - NONBonded CN 0.0903 3.2072 0.0903 3.2072 - NONBonded C5 0.0903 3.2072 0.0903 3.2072 - NONBonded CH1E 0.0903 3.2072 0.0903 3.2072 - NONBonded CH2E 0.0903 3.2072 0.0903 3.2072 - NONBonded CH3E 0.0903 3.2072 0.0903 3.2072 - NONBonded CH2G 0.0903 3.2072 0.0903 3.2072 - NONBonded CH2P 0.0903 3.2072 0.0903 3.2072 - NONBonded CH1P 0.0903 3.2072 0.0903 3.2072 - NONBonded CRH 0.0903 3.2072 0.0903 3.2072 - NONBonded CR1H 0.0903 3.2072 0.0903 3.2072 - NONBonded CRHH 0.0903 3.2072 0.0903 3.2072 - NONBonded H 0.0498 1.4254 0.0498 1.4254 - NONBonded HA 0.0045 2.6157 0.0045 2.6157 - NONBonded HC 0.0498 1.4254 0.0498 1.4254 - NONBonded N 0.1592 2.7618 0.1592 2.7618 - NONBonded NR 0.1592 2.7618 0.1592 2.7618 - NONBonded NH1 0.1592 2.7618 0.1592 2.7618 - NONBonded NH2 0.1592 2.7618 0.1592 2.7618 - NONBonded NH3 0.1592 2.7618 0.1592 2.7618 - NONBonded NC2 0.1592 2.7618 0.1592 2.7618 - NONBonded NC3 0.1592 2.7618 0.1592 2.7618 - NONBonded NC4 0.1592 2.7618 0.1592 2.7618 - NONBonded O 0.2342 2.6406 0.2342 2.6406 - NONBonded OC 1.0244 2.6406 1.0244 2.6406 - NONBonded OH1 0.2342 2.6406 0.2342 2.6406 - NONBonded OHP 0.2342 2.6406 0.2342 2.6406 - NONBonded OUF 0.2342 2.6406 0.2342 2.6406 - NONBonded S 0.0239 3.3854 0.0239 3.3854 - NONBonded SM 0.0239 3.3854 0.0239 3.3854 - NONBonded SH1E 0.0239 3.3854 0.0239 3.3854 - NONBonded SH1C 0.00239 0.33854 0.00239 0.33854 - NONBonded SUF 0.0239 3.3854 0.0239 3.3854 - -!! HBOND AEXP=4 REXP=6 HAEX=4 AAEX=2 ACCEPTORS -!! CUTHB=4.5 CTOFHB=4.0 CTONHB=3.5 CUTHA=90.0 CTOFHA=70.0 CTONHA=50.0 -! - AEXP 4 - REXP 6 - HAEX 4 - AAEX 2 -! Emin Rmin -! (Kcal/mol) (A) - hbond N*+* N% -3.00 3.0! VALUES FROM VINOGRADOV AND LINELL FOR - hbond N*+* O* -3.50 2.9! TYPICAL LENGTHS AND DEPTHS. - hbond OH* N% -4.00 2.85 - hbond OH* O* -4.25 2.75 - hbond SH1E N% -3.00 3.0 !! added, ATB - hbond SH1E O* -3.50 2.9 !! added, ATB - - - - elseif ($par_nonbonded eq "OPLSX") then -! these are close to the original OPLS parameters without introducing -! new atom types. The commented out lines are for atom types that -! are unique in OPLS but would require additional atom types in -! allhdg. Michael Nilges. -{ suggested values for refinement in H2O - NBONds - CUTNB=12 WMIN=1.5 - REPEl = 0.0 cdie shift - TOLErance = 0.5 NBXMOD = 5 - ctonnb=5.5 ctofnb=11.0 - END -} - evaluate ($repel_radius = 0.0) - NONBonded C 0.105 3.750 0.013 3.750 {OPLS C}! - NONBonded CYAA 0.105 3.750 0.013 3.750 {OPLS C}! - NONBonded CCIS 0.105 3.750 0.013 3.750 {OPLS C}! -! NONBonded C 0.110 3.750 0.014 3.750 {OPLS CAJ}! - NONBonded CY2 0.105 3.750 0.013 3.750 {OPLS C} - NONBonded CF 0.110 3.750 0.014 3.750 {OPLS CA} - NONBonded CY 0.110 3.750 0.014 3.750 {OPLS CA} - NONBonded CW 0.145 3.750 0.018 3.750 {OPLS CB} -! NONBonded CW 0.130 3.750 0.016 3.750 {OPLS CN} - NONBonded CR1E 0.110 3.750 0.014 3.750 {OPLS CD}! -! NONBonded CR1E 0.130 3.750 0.016 3.750 {OPLS CG}! - NONBonded CR1H 0.145 3.750 0.018 3.750 {OPLS CGJ} - NONBonded CR1W 0.110 3.750 0.014 3.750 {OPLS CD}! - NONBonded CH1E 0.080 3.800 0.010 3.800 {OPLS CH} -! NONBonded CH1E 0.080 3.850 0.010 3.850 {OPLS CHJ} - NONBonded CRHH 0.145 3.750 0.018 3.750 {OPLS CP} - NONBonded C5W 0.145 3.750 0.018 3.750 {OPLS CS} - NONBonded CH2G 0.118 3.800 0.015 3.800 {OPLS C2} - NONBonded CH2P 0.118 3.905 0.015 3.905 {OPLS C2J} - NONBonded CH1P 0.118 3.905 0.015 3.905 {OPLS C2J} -! NONBonded CH2P 0.118 3.800 0.015 3.800 {OPLS C2} - NONBonded CH2E 0.118 3.905 0.015 3.905 {OPLS C2J} -! NONBonded CH3E 0.118 3.905 0.015 3.905 {OPLS C3} - NONBonded CH3E 0.160 3.910 0.020 3.910 {OPLS C3J} -! NONBonded CH3E 0.175 3.905 0.022 3.905 {OPLS C3K} -! NONBonded CH3E 0.170 3.800 0.021 3.800 {OPLS C3L} - NONBonded C5 0.145 3.750 0.145 3.750 {OPLS CC} - NONBonded CRH 0.145 3.750 0.145 3.750 {OPLS 43} - - NONBonded H 0.05 0.50 0.004 0.50 - NONBonded HA 0.05 0.50 0.004 0.50 - NONBonded HC 0.05 0.50 0.004 0.50 - -! dummy atom - NONBonded DD 0.01 0.01 0.01 0.01 - - NONBonded N 0.170 3.250 0.021 3.250 - NONBonded NR 0.170 3.250 0.021 3.250 - NONBonded NH1 0.170 3.250 0.021 3.250 - NONBonded NH2 0.170 3.250 0.021 3.250 - NONBonded NH3 0.170 3.250 0.021 3.250 - NONBonded NC2 0.170 3.250 0.021 3.250 - NONBonded NC3 0.170 3.250 0.021 3.250 - NONBonded NC4 0.170 3.250 0.021 3.250 - - NONBonded O 0.210 2.960 0.021 2.960 - NONBonded OC 0.210 2.960 0.021 2.960 - NONBonded OP1 0.210 2.960 0.021 2.960 - NONBonded OR3 0.210 2.960 0.021 2.960 - NONBonded OH1 0.170 3.070 0.021 3.070 - NONBonded OHP 0.170 3.070 0.021 3.070 - NONBonded OUF 0.170 3.070 0.021 3.070 - NONBonded PP 0.2000 3.738 0.085 3.738 - NONBonded S 0.250 3.550 0.031 3.550 - NONBonded SM 0.250 3.550 0.031 3.550 - NONBonded SH1E 0.250 3.550 0.031 3.550 - NONBonded SH1C 0.025 0.355 0.0031 0.355 - NONBonded SUF 0.250 3.550 0.031 3.550 -! next two for iron-sulphur cluster - NONBonded SF 0.250 3.550 0.031 3.550 !same as other S - NONBonded FS 0.010 2.270 0.010 2.270 !taken from FE - - - NBFIX H H 14.013 1.67074 14.013 1.67074 - NBFIX H HA 277.278 4.07473 277.278 4.07473 - NBFIX H HC 14.013 1.67074 14.013 1.67074 - NBFIX HA HA 1846.41 5.76501 1846.41 5.76501 - NBFIX HA HC 277.278 4.07473 277.278 4.07473 - NBFIX HC HC 14.013 1.67074 14.013 1.67074 - - NBFIX SH1E CYAA 0.250 1.8 0.250 1.8 - - elseif ($par_nonbonded eq "PARAM19") then -! these are close to the original OPLS parameters without introducing -! new atom types. The commented out lines are for atom types that -! are unique in OPLS but would require additional atom types in -! allhdg. Michael Nilges. -{ suggested values for refinement in H2O - NBONds - CUTNB=12 WMIN=1.5 - REPEl = 0.0 cdie shift - TOLErance = 0.5 NBXMOD = 5 - ctonnb=5.5 ctofnb=11.0 - END -} - evaluate ($repel_radius = 0.89) - evaluate ($repel_rcons = 25) - evaluate ($repel_rexpo = 4) - evaluate ($repel_irexp = 1) - - NONBonded H 0.0498 1.4254 0.0498 1.4254 - NONBonded HA 0.0498 1.4254 0.0450 2.6157 !- charged group. - NONBonded HC 0.0498 1.0691 0.0498 1.0691 ! Reduced vdw radius - ! - NONBonded C 0.1200 3.7418 0.1000 3.3854 ! carbonyl carbon - NONBonded CCIS 0.1200 3.7418 0.1000 3.3854 ! carbonyl carbon - NONBonded C5 0.1200 3.7418 0.1000 3.3854 ! carbonyl carbon - NONBonded C5W 0.1200 3.7418 0.1000 3.3854 ! carbonyl carbon - NONBonded CF 0.1200 3.7418 0.1000 3.3854 ! carbonyl carbon - NONBonded CW 0.1200 3.7418 0.1000 3.3854 ! carbonyl carbon - NONBonded CY 0.1200 3.7418 0.1000 3.3854 ! carbonyl carbon - NONBonded CY2 0.1200 3.7418 0.1000 3.3854 ! carbonyl carbon - NONBonded CH1E 0.0486 4.2140 0.1000 3.3854 ! \ - NONBonded CH2E 0.1142 3.9823 0.1000 3.3854 ! extended carbons - NONBonded CH2G 0.1142 3.9823 0.1000 3.3854 ! extended carbons - NONBonded CH2P 0.1142 3.9823 0.1000 3.3854 ! extended carbons - NONBonded CH1P 0.1142 3.9823 0.1000 3.3854 ! extended carbons - NONBonded CH3E 0.1811 3.8576 0.1000 3.3854 ! / -!! NONBonded CM 0.0262 4.4367 0.1000 3.3854 - NONBonded CR1E 0.1200 3.7418 0.1000 3.3854 ! ring carbons - NONBonded CR1H 0.1200 3.7418 0.1000 3.3854 ! ring carbons - NONBonded CR1W 0.1200 3.7418 0.1000 3.3854 ! ring carbons - NONBonded CRHH 0.1200 3.7418 0.1000 3.3854 ! ring carbons - NONBonded CRH 0.1200 3.7418 0.1000 3.3854 ! ring carbons -!! NONBonded CT 0.0262 4.4367 0.1000 3.3854 - ! - NONBonded N 0.2384 2.8509 0.2384 2.8509 - NONBonded NC2 0.2384 2.8509 0.2384 2.8509 - NONBonded NC3 0.2384 2.8509 0.2384 2.8509 - NONBonded NC4 0.2384 2.8509 0.2384 2.8509 - NONBonded NH1 0.2384 2.8509 0.2384 2.8509 - NONBonded NH2 0.2384 2.8509 0.2384 2.8509 - NONBonded NH3 0.2384 2.8509 0.2384 2.8509 - NONBonded NP 0.2384 2.8509 0.2384 2.8509 - NONBonded NR 0.2384 2.8509 0.2384 2.8509 - ! - NONBonded O 0.1591 2.8509 0.1591 2.8509 - NONBonded OC 0.6469 2.8509 0.6469 2.8509 - NONBonded OH1 0.1591 2.8509 0.1591 2.8509 - NONBonded OHP 0.1591 2.8509 0.1591 2.8509 - NONBonded OUF 0.1591 2.8509 0.1591 2.8509 -!! NONBonded OM 0.1591 2.8509 0.1591 2.8509 - NONBonded OS 0.1591 2.8509 0.1591 2.8509 - ! - NONBonded S 0.0430 3.3676 0.0430 3.3676 - NONBonded SM 0.0430 3.3676 0.0430 3.3676 - NONBonded SH1E 0.0430 3.3676 0.0430 3.3676 - NONBonded SH1C 0.0043 0.33676 0.0043 0.33676 - NONBonded SUF 0.0430 3.3676 0.0430 3.3676 - ! -!! NONBONDED FE 0.0000 1.1582 0.0000 1.1582 - - - - - else {standard PARALLHDG parameters} -{ suggested values: - NBONds - CUTNB=7.0 WMIN=1.5 - REPEl = 0.78 - REXPonent = 2 - IREXponent = 2 - RCONst = 5.0 - TOLErance = 0.5 NBXMOD = 5 - ctonnb=5.5 ctofnb=6.0 {* for consistency only, not needed for repel *} -END -} - evaluate ($repel_radius = 0.78) - evaluate ($repel_rcons = 5.0) - evaluate ($repel_rexpo = 2) - evaluate ($repel_irexp = 2) - NONBonded C 0.0903 3.3409 0.0903 3.3409 - NONBonded CCIS 0.0903 3.3409 0.0903 3.3409 - NONBonded CR1E 0.1200 3.3409 0.1200 3.3409 - NONBonded CF 0.1200 3.3409 0.1200 3.3409 - NONBonded CY 0.1200 3.3409 0.1200 3.3409 - NONBonded CY2 0.1200 3.3409 0.1200 3.3409 - NONBonded CR1W 0.1200 3.3409 0.1200 3.3409 - NONBonded CW 0.1450 3.3409 0.1450 3.3409 - NONBonded C5W 0.1450 3.3409 0.1450 3.3409 - NONBonded CN 0.1450 3.3409 0.1450 3.3409 - NONBonded C5 0.1200 3.3409 0.1200 3.3409 - NONBonded CH1E 0.0903 3.3409 0.0903 3.3409 - NONBonded CH2E 0.0903 3.3409 0.0903 3.3409 - NONBonded CH3E 0.0903 3.3409 0.0903 3.3409 - NONBonded CH2G 0.0903 3.3409 0.0903 3.3409 - NONBonded CH2P 0.1450 3.3409 0.1450 3.3409 - NONBonded CH1P 0.1450 3.3409 0.1450 3.3409 - NONBonded CRH 0.1200 3.3409 0.1200 3.3409 - NONBonded CR1H 0.1200 3.3409 0.1200 3.3409 - NONBonded CRHH 0.1200 3.3409 0.1200 3.3409 - NONBonded H 0.0498 2.2272 0.0498 2.2272 - NONBonded HA 0.0045 2.2272 0.0045 2.2272 - NONBonded HC 0.0498 2.2272 0.0498 2.2272 - NONBonded N 0.1592 3.0068 0.1592 3.0068 - NONBonded NR 0.1592 3.0068 0.1592 3.0068 - NONBonded NH1 0.1592 3.0068 0.1592 3.0068 - NONBonded NH2 0.1592 3.0068 0.1592 3.0068 - NONBonded NH3 0.1592 3.0068 0.1592 3.0068 - NONBonded NC2 0.1592 3.0068 0.1592 3.0068 - NONBonded NC3 0.1592 3.0068 0.1592 3.0068 - NONBonded NC4 0.1592 3.0068 0.1592 3.0068 - NONBonded O 0.2342 2.7755 0.2342 2.7755 - NONBonded OC 1.0244 2.7755 1.0244 2.7755 - NONBonded OH1 0.2342 2.7755 0.2342 2.7755 - NONBonded OHP 0.2342 2.7755 0.2342 2.7755 - NONBonded OUF 0.2342 2.7755 0.2342 2.7755 - NONBonded S 0.0239 3.7458 0.0239 3.7458 - NONBonded SM 0.0239 3.7458 0.0239 3.7458 - NONBonded SH1E 0.0239 3.7458 0.0239 3.7458 - NONBonded SH1C 0.00239 0.37458 0.00239 0.37458 - NONBonded SUF 0.0239 3.7458 0.0239 3.7458 - - NBFIx H NR 44.200 1.000 44.200 1.000 - NBFIx H O 44.200 1.000 44.200 1.000 - NBFIx H OC 44.200 1.000 44.200 1.000 - NBFIx H OH1 44.200 1.000 44.200 1.000 - NBFIx HC NR 44.200 1.000 44.200 1.000 - NBFIx HC O 44.200 1.000 44.200 1.000 - NBFIx HC OC 44.200 1.000 44.200 1.000 - NBFIx HC OH1 44.200 1.000 44.200 1.000 - - end if - - -set message=$old_message echo=$old_echo end - - diff --git a/src/haddock/modules/sampling/rigidbody/cns/toppar/shape.param b/src/haddock/modules/sampling/rigidbody/cns/toppar/shape.param deleted file mode 100644 index 823e63653..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/toppar/shape.param +++ /dev/null @@ -1,4 +0,0 @@ -NONBonded SHA 0.01 0.01 0.01 0.01 - -BOND SHA SHA 0.0 2.0 - diff --git a/src/haddock/modules/sampling/rigidbody/cns/toppar/water-allhdg5-4.param b/src/haddock/modules/sampling/rigidbody/cns/toppar/water-allhdg5-4.param deleted file mode 100644 index 3cc94ceda..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/toppar/water-allhdg5-4.param +++ /dev/null @@ -1,39 +0,0 @@ -remarks file toppar/water-allhdg5-4.param -remarks -remarks PARAM19.SOL (solvent parameters) -remarks =========== -remarks available: TIPS3P and DMSO model - -set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) -set message=off echo=off end - -checkversion 1.3 - -{* TIP3P model *} -{* =========== *} -BOND HT OT 450.0 0.9572 ! from TIPS3P geometry ( SHAKE w/PARAm) -BOND HT HT 0.0 1.5139 ! from TIPS3P geometry ( SHAKE w/PARAm) -ANGLE HT OT HT 55.0 104.52 ! FROM TIPS3P geometry - - - -{* original TIP3P for ALL interactions since we use OPLS for the protein *} - NONBONDED OT .1521 3.1506 .1521 3.1506 ! ALLOW WAT - !TIP3P OXYGEN PARAMETERS, adm jr., NBFIX obsolete - NONBONDED HT .0460 .4000 .0460 .4000 ! ALLOW WAT - !TIP3P HYDROGEN PARAMETERS, adm jr., NBFIX obsolete -{* *} ! DMSO parameters Alexandre Bonvin Utrecht University -{* DMSO model *} ! GROMOS parameters from Liu et al JACS 117:4363 (1995) -{* ========== *} -BOND CDMS SDMS 300.0 1.950 -BOND SDMS ODMS 350.0 1.530 - -ANGLE CDMS SDMS CDMS 110.0 97.40 -ANGLE CDMS SDMS ODMS 110.0 106.75 - -NONBONDED CDMS 0.2940 3.66 0.2940 3.66 -NONBONDED SDMS 0.2384 3.56 0.2384 3.56 -NONBONDED ODMS 0.0715 2.63 0.0715 2.63 - - -set message=$old_message echo=$old_echo end diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_0 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_0 deleted file mode 100644 index afb4c09ee..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_0 +++ /dev/null @@ -1,3 +0,0 @@ -evaluate($x_1 = $spacing * 0.000000 ) -evaluate($y_1 = $spacing * 0.000000 ) -evaluate($z_1 = $spacing * 0.000000 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_1 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_1 deleted file mode 100644 index 819b54aaf..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_1 +++ /dev/null @@ -1,3 +0,0 @@ -evaluate ($x_1 = $spacing * 1.000000 ) -evaluate($y_1 = $spacing * 0.000000 ) -evaluate($z_1 = $spacing * 0.000000 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_10 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_10 deleted file mode 100644 index 205b2be91..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_10 +++ /dev/null @@ -1,30 +0,0 @@ -evaluate ($x_1 = $spacing * 0.476658 ) -evaluate($y_1 = $spacing * -0.874002 ) -evaluate($z_1 = $spacing * -0.094435 ) -evaluate ($x_2 = $spacing * -0.448934 ) -evaluate($y_2 = $spacing * -0.776287 ) -evaluate($z_2 = $spacing * 0.442534 ) -evaluate ($x_3 = $spacing * -0.258662 ) -evaluate($y_3 = $spacing * -0.537976 ) -evaluate($z_3 = $spacing * -0.802294 ) -evaluate ($x_4 = $spacing * 0.661654 ) -evaluate($y_4 = $spacing * -0.200856 ) -evaluate($z_4 = $spacing * 0.722406 ) -evaluate ($x_5 = $spacing * -0.986736 ) -evaluate($y_5 = $spacing * -0.037401 ) -evaluate($z_5 = $spacing * -0.157968 ) -evaluate ($x_6 = $spacing * 0.851811 ) -evaluate($y_6 = $spacing * 0.037401 ) -evaluate($z_6 = $spacing * -0.522512 ) -evaluate ($x_7 = $spacing * -0.335959 ) -evaluate($y_7 = $spacing * 0.200856 ) -evaluate($z_7 = $spacing * 0.920211 ) -evaluate ($x_8 = $spacing * -0.067028 ) -evaluate($y_8 = $spacing * 0.537976 ) -evaluate($z_8 = $spacing * -0.840291 ) -evaluate ($x_9 = $spacing * 0.583822 ) -evaluate($y_9 = $spacing * 0.776287 ) -evaluate($z_9 = $spacing * 0.237761 ) -evaluate ($x_10 = $spacing * -0.476629 ) -evaluate($y_10 = $spacing * 0.874002 ) -evaluate($z_10 = $spacing * 0.094582 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_11 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_11 deleted file mode 100644 index 269d94aab..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_11 +++ /dev/null @@ -1,33 +0,0 @@ -evaluate ($x_1 = $spacing * 0.520608 ) -evaluate($y_1 = $spacing * -0.841959 ) -evaluate($z_1 = $spacing * -0.141676 ) -evaluate ($x_2 = $spacing * -0.382941 ) -evaluate($y_2 = $spacing * -0.818783 ) -evaluate($z_2 = $spacing * 0.427727 ) -evaluate ($x_3 = $spacing * -0.260271 ) -evaluate($y_3 = $spacing * -0.639964 ) -evaluate($z_3 = $spacing * -0.722984 ) -evaluate ($x_4 = $spacing * 0.642273 ) -evaluate($y_4 = $spacing * -0.320721 ) -evaluate($z_4 = $spacing * 0.696149 ) -evaluate ($x_5 = $spacing * -0.992186 ) -evaluate($y_5 = $spacing * -0.110396 ) -evaluate($z_5 = $spacing * -0.058143 ) -evaluate ($x_6 = $spacing * 0.843755 ) -evaluate($y_6 = $spacing * 0.000000 ) -evaluate($z_6 = $spacing * -0.536728 ) -evaluate ($x_7 = $spacing * -0.367872 ) -evaluate($y_7 = $spacing * 0.110396 ) -evaluate($z_7 = $spacing * 0.923300 ) -evaluate ($x_8 = $spacing * -0.358301 ) -evaluate($y_8 = $spacing * 0.320721 ) -evaluate($z_8 = $spacing * -0.876789 ) -evaluate ($x_9 = $spacing * 0.544516 ) -evaluate($y_9 = $spacing * 0.639964 ) -evaluate($z_9 = $spacing * 0.542170 ) -evaluate ($x_10 = $spacing * -0.549715 ) -evaluate($y_10 = $spacing * 0.818783 ) -evaluate($z_10 = $spacing * 0.165553 ) -evaluate ($x_11 = $spacing * 0.348978 ) -evaluate($y_11 = $spacing * 0.841959 ) -evaluate($z_11 = $spacing * -0.411484 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_12 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_12 deleted file mode 100644 index 8f3be2297..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_12 +++ /dev/null @@ -1,36 +0,0 @@ -evaluate ($x_1 = $spacing * 0.660320 ) -evaluate($y_1 = $spacing * -0.750904 ) -evaluate($z_1 = $spacing * -0.010970 ) -evaluate ($x_2 = $spacing * -0.298250 ) -evaluate($y_2 = $spacing * -0.863777 ) -evaluate($z_2 = $spacing * 0.406123 ) -evaluate ($x_3 = $spacing * -0.187157 ) -evaluate($y_3 = $spacing * -0.750895 ) -evaluate($z_3 = $spacing * -0.633347 ) -evaluate ($x_4 = $spacing * 0.410935 ) -evaluate($y_4 = $spacing * -0.247024 ) -evaluate($z_4 = $spacing * 0.877560 ) -evaluate ($x_5 = $spacing * -0.960322 ) -evaluate($y_5 = $spacing * -0.247027 ) -evaluate($z_5 = $spacing * -0.129456 ) -evaluate ($x_6 = $spacing * 0.590688 ) -evaluate($y_6 = $spacing * -0.064385 ) -evaluate($z_6 = $spacing * -0.804327 ) -evaluate ($x_7 = $spacing * -0.590677 ) -evaluate($y_7 = $spacing * 0.064385 ) -evaluate($z_7 = $spacing * 0.804335 ) -evaluate ($x_8 = $spacing * -0.410931 ) -evaluate($y_8 = $spacing * 0.247027 ) -evaluate($z_8 = $spacing * -0.877561 ) -evaluate ($x_9 = $spacing * 0.960322 ) -evaluate($y_9 = $spacing * 0.247024 ) -evaluate($z_9 = $spacing * 0.129460 ) -evaluate ($x_10 = $spacing * -0.660330 ) -evaluate($y_10 = $spacing * 0.750895 ) -evaluate($z_10 = $spacing * 0.010972 ) -evaluate ($x_11 = $spacing * 0.298246 ) -evaluate($y_11 = $spacing * 0.863777 ) -evaluate($z_11 = $spacing * -0.406126 ) -evaluate ($x_12 = $spacing * 0.187157 ) -evaluate($y_12 = $spacing * 0.750904 ) -evaluate($z_12 = $spacing * 0.633337 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_13 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_13 deleted file mode 100644 index e9a52f924..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_13 +++ /dev/null @@ -1,39 +0,0 @@ -evaluate ($x_1 = $spacing * 0.227928 ) -evaluate($y_1 = $spacing * -0.972553 ) -evaluate($z_1 = $spacing * -0.046792 ) -evaluate ($x_2 = $spacing * -0.464839 ) -evaluate($y_2 = $spacing * -0.725134 ) -evaluate($z_2 = $spacing * 0.508041 ) -evaluate ($x_3 = $spacing * 0.028573 ) -evaluate($y_3 = $spacing * -0.462931 ) -evaluate($z_3 = $spacing * -0.885934 ) -evaluate ($x_4 = $spacing * 0.636022 ) -evaluate($y_4 = $spacing * -0.346780 ) -evaluate($z_4 = $spacing * 0.689361 ) -evaluate ($x_5 = $spacing * -0.798751 ) -evaluate($y_5 = $spacing * -0.507757 ) -evaluate($z_5 = $spacing * -0.322769 ) -evaluate ($x_6 = $spacing * 0.883485 ) -evaluate($y_6 = $spacing * -0.335966 ) -evaluate($z_6 = $spacing * -0.326467 ) -evaluate ($x_7 = $spacing * -0.259628 ) -evaluate($y_7 = $spacing * 0.000004 ) -evaluate($z_7 = $spacing * 0.965709 ) -evaluate ($x_8 = $spacing * -0.600709 ) -evaluate($y_8 = $spacing * 0.335964 ) -evaluate($z_8 = $spacing * -0.725450 ) -evaluate ($x_9 = $spacing * 0.852930 ) -evaluate($y_9 = $spacing * 0.507755 ) -evaluate($z_9 = $spacing * 0.121224 ) -evaluate ($x_10 = $spacing * -0.895949 ) -evaluate($y_10 = $spacing * 0.346782 ) -evaluate($z_10 = $spacing * 0.277520 ) -evaluate ($x_11 = $spacing * 0.419485 ) -evaluate($y_11 = $spacing * 0.462935 ) -evaluate($z_11 = $spacing * -0.780848 ) -evaluate ($x_12 = $spacing * 0.147481 ) -evaluate($y_12 = $spacing * 0.725126 ) -evaluate($z_12 = $spacing * 0.672638 ) -evaluate ($x_13 = $spacing * -0.173741 ) -evaluate($y_13 = $spacing * 0.972556 ) -evaluate($z_13 = $spacing * -0.154752 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_14 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_14 deleted file mode 100644 index 70cb3c907..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_14 +++ /dev/null @@ -1,42 +0,0 @@ -evaluate ($x_1 = $spacing * 0.634292 ) -evaluate($y_1 = $spacing * -0.773026 ) -evaluate($z_1 = $spacing * 0.010217 ) -evaluate ($x_2 = $spacing * -0.204241 ) -evaluate($y_2 = $spacing * -0.944871 ) -evaluate($z_2 = $spacing * 0.255937 ) -evaluate ($x_3 = $spacing * -0.080616 ) -evaluate($y_3 = $spacing * -0.665380 ) -evaluate($z_3 = $spacing * -0.742140 ) -evaluate ($x_4 = $spacing * 0.327610 ) -evaluate($y_4 = $spacing * -0.339084 ) -evaluate($z_4 = $spacing * 0.881869 ) -evaluate ($x_5 = $spacing * -0.875092 ) -evaluate($y_5 = $spacing * -0.475038 ) -evaluate($z_5 = $spacing * -0.092481 ) -evaluate ($x_6 = $spacing * 0.801786 ) -evaluate($y_6 = $spacing * -0.130940 ) -evaluate($z_6 = $spacing * -0.583091 ) -evaluate ($x_7 = $spacing * -0.543684 ) -evaluate($y_7 = $spacing * -0.166836 ) -evaluate($z_7 = $spacing * 0.822541 ) -evaluate ($x_8 = $spacing * -0.707618 ) -evaluate($y_8 = $spacing * 0.166836 ) -evaluate($z_8 = $spacing * -0.686616 ) -evaluate ($x_9 = $spacing * 0.908285 ) -evaluate($y_9 = $spacing * 0.130940 ) -evaluate($z_9 = $spacing * 0.397331 ) -evaluate ($x_10 = $spacing * -0.834824 ) -evaluate($y_10 = $spacing * 0.475038 ) -evaluate($z_10 = $spacing * 0.278223 ) -evaluate ($x_11 = $spacing * 0.130614 ) -evaluate($y_11 = $spacing * 0.339084 ) -evaluate($z_11 = $spacing * -0.931645 ) -evaluate ($x_12 = $spacing * 0.080616 ) -evaluate($y_12 = $spacing * 0.665380 ) -evaluate($z_12 = $spacing * 0.742140 ) -evaluate ($x_13 = $spacing * -0.254432 ) -evaluate($y_13 = $spacing * 0.944871 ) -evaluate($z_13 = $spacing * -0.206113 ) -evaluate ($x_14 = $spacing * 0.617304 ) -evaluate($y_14 = $spacing * 0.773026 ) -evaluate($z_14 = $spacing * -0.146173 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_15 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_15 deleted file mode 100644 index 2636bb858..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_15 +++ /dev/null @@ -1,45 +0,0 @@ -evaluate ($x_1 = $spacing * 0.618895 ) -evaluate($y_1 = $spacing * -0.783251 ) -evaluate($z_1 = $spacing * 0.059052 ) -evaluate ($x_2 = $spacing * -0.289241 ) -evaluate($y_2 = $spacing * -0.870627 ) -evaluate($z_2 = $spacing * 0.397931 ) -evaluate ($x_3 = $spacing * -0.130128 ) -evaluate($y_3 = $spacing * -0.817567 ) -evaluate($z_3 = $spacing * -0.560938 ) -evaluate ($x_4 = $spacing * 0.372860 ) -evaluate($y_4 = $spacing * -0.413223 ) -evaluate($z_4 = $spacing * 0.830797 ) -evaluate ($x_5 = $spacing * -0.868720 ) -evaluate($y_5 = $spacing * -0.472512 ) -evaluate($z_5 = $spacing * -0.148517 ) -evaluate ($x_6 = $spacing * 0.594599 ) -evaluate($y_6 = $spacing * -0.329397 ) -evaluate($z_6 = $spacing * -0.733450 ) -evaluate ($x_7 = $spacing * -0.534744 ) -evaluate($y_7 = $spacing * -0.078449 ) -evaluate($z_7 = $spacing * 0.841365 ) -evaluate ($x_8 = $spacing * -0.460907 ) -evaluate($y_8 = $spacing * 0.000000 ) -evaluate($z_8 = $spacing * -0.887448 ) -evaluate ($x_9 = $spacing * 0.995836 ) -evaluate($y_9 = $spacing * 0.078449 ) -evaluate($z_9 = $spacing * 0.046439 ) -evaluate ($x_10 = $spacing * -0.941980 ) -evaluate($y_10 = $spacing * 0.329397 ) -evaluate($z_10 = $spacing * 0.064591 ) -evaluate ($x_11 = $spacing * 0.378131 ) -evaluate($y_11 = $spacing * 0.472512 ) -evaluate($z_11 = $spacing * -0.796084 ) -evaluate ($x_12 = $spacing * 0.465201 ) -evaluate($y_12 = $spacing * 0.413223 ) -evaluate($z_12 = $spacing * 0.782838 ) -evaluate ($x_13 = $spacing * -0.384042 ) -evaluate($y_13 = $spacing * 0.817567 ) -evaluate($z_13 = $spacing * -0.429065 ) -evaluate ($x_14 = $spacing * 0.491883 ) -evaluate($y_14 = $spacing * 0.870627 ) -evaluate($z_14 = $spacing * -0.007755 ) -evaluate ($x_15 = $spacing * -0.307637 ) -evaluate($y_15 = $spacing * 0.783251 ) -evaluate($z_15 = $spacing * 0.540257 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_16 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_16 deleted file mode 100644 index 6aef3448d..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_16 +++ /dev/null @@ -1,48 +0,0 @@ -evaluate ($x_1 = $spacing * 0.358373 ) -evaluate($y_1 = $spacing * -0.933578 ) -evaluate($z_1 = $spacing * -0.000803 ) -evaluate ($x_2 = $spacing * -0.413099 ) -evaluate($y_2 = $spacing * -0.818264 ) -evaluate($z_2 = $spacing * 0.399741 ) -evaluate ($x_3 = $spacing * 0.008328 ) -evaluate($y_3 = $spacing * -0.655629 ) -evaluate($z_3 = $spacing * -0.755037 ) -evaluate ($x_4 = $spacing * 0.341022 ) -evaluate($y_4 = $spacing * -0.495569 ) -evaluate($z_4 = $spacing * 0.798821 ) -evaluate ($x_5 = $spacing * -0.763142 ) -evaluate($y_5 = $spacing * -0.540279 ) -evaluate($z_5 = $spacing * -0.354560 ) -evaluate ($x_6 = $spacing * 0.811829 ) -evaluate($y_6 = $spacing * -0.313665 ) -evaluate($z_6 = $spacing * -0.492492 ) -evaluate ($x_7 = $spacing * -0.282470 ) -evaluate($y_7 = $spacing * 0.055696 ) -evaluate($z_7 = $spacing * 0.957658 ) -evaluate ($x_8 = $spacing * -0.441881 ) -evaluate($y_8 = $spacing * 0.126105 ) -evaluate($z_8 = $spacing * -0.888166 ) -evaluate ($x_9 = $spacing * 0.937588 ) -evaluate($y_9 = $spacing * -0.126105 ) -evaluate($z_9 = $spacing * 0.324078 ) -evaluate ($x_10 = $spacing * -0.913417 ) -evaluate($y_10 = $spacing * -0.055696 ) -evaluate($z_10 = $spacing * 0.403197 ) -evaluate ($x_11 = $spacing * 0.384079 ) -evaluate($y_11 = $spacing * 0.313665 ) -evaluate($z_11 = $spacing * -0.868388 ) -evaluate ($x_12 = $spacing * 0.449692 ) -evaluate($y_12 = $spacing * 0.540279 ) -evaluate($z_12 = $spacing * 0.711250 ) -evaluate ($x_13 = $spacing * -0.836022 ) -evaluate($y_13 = $spacing * 0.495569 ) -evaluate($z_13 = $spacing * -0.235537 ) -evaluate ($x_14 = $spacing * 0.747706 ) -evaluate($y_14 = $spacing * 0.655629 ) -evaluate($z_14 = $spacing * -0.105289 ) -evaluate ($x_15 = $spacing * -0.343339 ) -evaluate($y_15 = $spacing * 0.818264 ) -evaluate($z_15 = $spacing * 0.461045 ) -evaluate ($x_16 = $spacing * -0.045259 ) -evaluate($y_16 = $spacing * 0.933578 ) -evaluate($z_16 = $spacing * -0.355505 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_17 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_17 deleted file mode 100644 index f1f7681e7..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_17 +++ /dev/null @@ -1,51 +0,0 @@ -evaluate ($x_1 = $spacing * 0.329792 ) -evaluate($y_1 = $spacing * -0.944052 ) -evaluate($z_1 = $spacing * -0.001540 ) -evaluate ($x_2 = $spacing * -0.406538 ) -evaluate($y_2 = $spacing * -0.822071 ) -evaluate($z_2 = $spacing * 0.398655 ) -evaluate ($x_3 = $spacing * 0.008419 ) -evaluate($y_3 = $spacing * -0.675302 ) -evaluate($z_3 = $spacing * -0.737493 ) -evaluate ($x_4 = $spacing * 0.414026 ) -evaluate($y_4 = $spacing * -0.535998 ) -evaluate($z_4 = $spacing * 0.735724 ) -evaluate ($x_5 = $spacing * -0.736090 ) -evaluate($y_5 = $spacing * -0.582898 ) -evaluate($z_5 = $spacing * -0.344096 ) -evaluate ($x_6 = $spacing * 0.829223 ) -evaluate($y_6 = $spacing * -0.389130 ) -evaluate($z_6 = $spacing * -0.401208 ) -evaluate ($x_7 = $spacing * -0.340389 ) -evaluate($y_7 = $spacing * -0.120467 ) -evaluate($z_7 = $spacing * 0.932536 ) -evaluate ($x_8 = $spacing * -0.536474 ) -evaluate($y_8 = $spacing * 0.073521 ) -evaluate($z_8 = $spacing * -0.840708 ) -evaluate ($x_9 = $spacing * 0.939321 ) -evaluate($y_9 = $spacing * 0.000000 ) -evaluate($z_9 = $spacing * 0.343039 ) -evaluate ($x_10 = $spacing * -0.952006 ) -evaluate($y_10 = $spacing * -0.073521 ) -evaluate($z_10 = $spacing * 0.297118 ) -evaluate ($x_11 = $spacing * 0.340692 ) -evaluate($y_11 = $spacing * 0.120467 ) -evaluate($z_11 = $spacing * -0.932425 ) -evaluate ($x_12 = $spacing * 0.375507 ) -evaluate($y_12 = $spacing * 0.389130 ) -evaluate($z_12 = $spacing * 0.841173 ) -evaluate ($x_13 = $spacing * -0.784602 ) -evaluate($y_13 = $spacing * 0.582898 ) -evaluate($z_13 = $spacing * -0.211258 ) -evaluate ($x_14 = $spacing * 0.790719 ) -evaluate($y_14 = $spacing * 0.535998 ) -evaluate($z_14 = $spacing * -0.295753 ) -evaluate ($x_15 = $spacing * -0.468838 ) -evaluate($y_15 = $spacing * 0.675302 ) -evaluate($z_15 = $spacing * 0.569349 ) -evaluate ($x_16 = $spacing * -0.053947 ) -evaluate($y_16 = $spacing * 0.822071 ) -evaluate($z_16 = $spacing * -0.566823 ) -evaluate ($x_17 = $spacing * 0.251182 ) -evaluate($y_17 = $spacing * 0.944052 ) -evaluate($z_17 = $spacing * 0.213711 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_18 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_18 deleted file mode 100644 index 4278f3818..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_18 +++ /dev/null @@ -1,54 +0,0 @@ -evaluate ($x_1 = $spacing * 0.319340 ) -evaluate($y_1 = $spacing * -0.947619 ) -evaluate($z_1 = $spacing * -0.006295 ) -evaluate ($x_2 = $spacing * -0.424438 ) -evaluate($y_2 = $spacing * -0.857399 ) -evaluate($z_2 = $spacing * 0.291066 ) -evaluate ($x_3 = $spacing * -0.065760 ) -evaluate($y_3 = $spacing * -0.730071 ) -evaluate($z_3 = $spacing * -0.680200 ) -evaluate ($x_4 = $spacing * 0.497169 ) -evaluate($y_4 = $spacing * -0.549432 ) -evaluate($z_4 = $spacing * 0.671527 ) -evaluate ($x_5 = $spacing * -0.799747 ) -evaluate($y_5 = $spacing * -0.481645 ) -evaluate($z_5 = $spacing * -0.358361 ) -evaluate ($x_6 = $spacing * 0.855345 ) -evaluate($y_6 = $spacing * -0.422253 ) -evaluate($z_6 = $spacing * -0.300145 ) -evaluate ($x_7 = $spacing * -0.271429 ) -evaluate($y_7 = $spacing * -0.312474 ) -evaluate($z_7 = $spacing * 0.910322 ) -evaluate ($x_8 = $spacing * -0.438539 ) -evaluate($y_8 = $spacing * 0.073036 ) -evaluate($z_8 = $spacing * -0.895740 ) -evaluate ($x_9 = $spacing * 0.929765 ) -evaluate($y_9 = $spacing * 0.096109 ) -evaluate($z_9 = $spacing * 0.355388 ) -evaluate ($x_10 = $spacing * -0.914287 ) -evaluate($y_10 = $spacing * -0.096109 ) -evaluate($z_10 = $spacing * 0.393500 ) -evaluate ($x_11 = $spacing * 0.401154 ) -evaluate($y_11 = $spacing * -0.073036 ) -evaluate($z_11 = $spacing * -0.913094 ) -evaluate ($x_12 = $spacing * 0.308810 ) -evaluate($y_12 = $spacing * 0.312474 ) -evaluate($z_12 = $spacing * 0.898330 ) -evaluate ($x_13 = $spacing * -0.867016 ) -evaluate($y_13 = $spacing * 0.422253 ) -evaluate($z_13 = $spacing * -0.264548 ) -evaluate ($x_14 = $spacing * 0.784257 ) -evaluate($y_14 = $spacing * 0.481645 ) -evaluate($z_14 = $spacing * -0.391099 ) -evaluate ($x_15 = $spacing * -0.468998 ) -evaluate($y_15 = $spacing * 0.549432 ) -evaluate($z_15 = $spacing * 0.691495 ) -evaluate ($x_16 = $spacing * 0.037599 ) -evaluate($y_16 = $spacing * 0.730071 ) -evaluate($z_16 = $spacing * -0.682336 ) -evaluate ($x_17 = $spacing * 0.436102 ) -evaluate($y_17 = $spacing * 0.857399 ) -evaluate($z_17 = $spacing * 0.273280 ) -evaluate ($x_18 = $spacing * -0.319327 ) -evaluate($y_18 = $spacing * 0.947619 ) -evaluate($z_18 = $spacing * 0.006905 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_19 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_19 deleted file mode 100644 index 0677e9241..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_19 +++ /dev/null @@ -1,57 +0,0 @@ -evaluate ($x_1 = $spacing * 0.481833 ) -evaluate($y_1 = $spacing * -0.875674 ) -evaluate($z_1 = $spacing * 0.032123 ) -evaluate ($x_2 = $spacing * -0.345485 ) -evaluate($y_2 = $spacing * -0.908778 ) -evaluate($z_2 = $spacing * 0.234013 ) -evaluate ($x_3 = $spacing * 0.006781 ) -evaluate($y_3 = $spacing * -0.787268 ) -evaluate($z_3 = $spacing * -0.616573 ) -evaluate ($x_4 = $spacing * 0.324436 ) -evaluate($y_4 = $spacing * -0.596484 ) -evaluate($z_4 = $spacing * 0.734131 ) -evaluate ($x_5 = $spacing * -0.805119 ) -evaluate($y_5 = $spacing * -0.534403 ) -evaluate($z_5 = $spacing * -0.257287 ) -evaluate ($x_6 = $spacing * 0.785858 ) -evaluate($y_6 = $spacing * -0.384106 ) -evaluate($z_6 = $spacing * -0.484653 ) -evaluate ($x_7 = $spacing * -0.413826 ) -evaluate($y_7 = $spacing * -0.330734 ) -evaluate($z_7 = $spacing * 0.848153 ) -evaluate ($x_8 = $spacing * -0.414171 ) -evaluate($y_8 = $spacing * -0.192101 ) -evaluate($z_8 = $spacing * -0.889696 ) -evaluate ($x_9 = $spacing * 0.915180 ) -evaluate($y_9 = $spacing * -0.114995 ) -evaluate($z_9 = $spacing * 0.386291 ) -evaluate ($x_10 = $spacing * -0.924346 ) -evaluate($y_10 = $spacing * -0.000000 ) -evaluate($z_10 = $spacing * 0.381556 ) -evaluate ($x_11 = $spacing * 0.376225 ) -evaluate($y_11 = $spacing * 0.114995 ) -evaluate($z_11 = $spacing * -0.919365 ) -evaluate ($x_12 = $spacing * 0.333997 ) -evaluate($y_12 = $spacing * 0.192101 ) -evaluate($z_12 = $spacing * 0.922791 ) -evaluate ($x_13 = $spacing * -0.891602 ) -evaluate($y_13 = $spacing * 0.330734 ) -evaluate($z_13 = $spacing * -0.309291 ) -evaluate ($x_14 = $spacing * 0.898904 ) -evaluate($y_14 = $spacing * 0.384106 ) -evaluate($z_14 = $spacing * -0.210792 ) -evaluate ($x_15 = $spacing * -0.389207 ) -evaluate($y_15 = $spacing * 0.534403 ) -evaluate($z_15 = $spacing * 0.750287 ) -evaluate ($x_16 = $spacing * -0.287872 ) -evaluate($y_16 = $spacing * 0.596484 ) -evaluate($z_16 = $spacing * -0.749224 ) -evaluate ($x_17 = $spacing * 0.439725 ) -evaluate($y_17 = $spacing * 0.787268 ) -evaluate($z_17 = $spacing * 0.432262 ) -evaluate ($x_18 = $spacing * -0.409958 ) -evaluate($y_18 = $spacing * 0.908778 ) -evaluate($z_18 = $spacing * 0.077823 ) -evaluate ($x_19 = $spacing * 0.318879 ) -evaluate($y_19 = $spacing * 0.875674 ) -evaluate($z_19 = $spacing * -0.362645 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_2 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_2 deleted file mode 100644 index d7e05cc29..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_2 +++ /dev/null @@ -1,6 +0,0 @@ -evaluate ($x_1 = $spacing * 0.792331 ) -evaluate($y_1 = $spacing * -0.526604 ) -evaluate($z_1 = $spacing * -0.308059 ) -evaluate ($x_2 = $spacing * -0.792331 ) -evaluate($y_2 = $spacing * 0.526604 ) -evaluate($z_2 = $spacing * 0.308059 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_20 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_20 deleted file mode 100644 index 2d301a260..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_20 +++ /dev/null @@ -1,60 +0,0 @@ -evaluate ($x_1 = $spacing * 0.415876 ) -evaluate($y_1 = $spacing * -0.903810 ) -evaluate($z_1 = $spacing * 0.100867 ) -evaluate ($x_2 = $spacing * -0.335550 ) -evaluate($y_2 = $spacing * -0.885879 ) -evaluate($z_2 = $spacing * 0.320349 ) -evaluate ($x_3 = $spacing * -0.005787 ) -evaluate($y_3 = $spacing * -0.817798 ) -evaluate($z_3 = $spacing * -0.575476 ) -evaluate ($x_4 = $spacing * 0.398064 ) -evaluate($y_4 = $spacing * -0.480671 ) -evaluate($z_4 = $spacing * 0.781346 ) -evaluate ($x_5 = $spacing * -0.730185 ) -evaluate($y_5 = $spacing * -0.614431 ) -evaluate($z_5 = $spacing * -0.298839 ) -evaluate ($x_6 = $spacing * 0.698588 ) -evaluate($y_6 = $spacing * -0.462123 ) -evaluate($z_6 = $spacing * -0.546277 ) -evaluate ($x_7 = $spacing * -0.383837 ) -evaluate($y_7 = $spacing * -0.324793 ) -evaluate($z_7 = $spacing * 0.864395 ) -evaluate ($x_8 = $spacing * -0.355085 ) -evaluate($y_8 = $spacing * -0.196091 ) -evaluate($z_8 = $spacing * -0.914037 ) -evaluate ($x_9 = $spacing * 0.933107 ) -evaluate($y_9 = $spacing * -0.265886 ) -evaluate($z_9 = $spacing * 0.242108 ) -evaluate ($x_10 = $spacing * -0.938322 ) -evaluate($y_10 = $spacing * -0.142563 ) -evaluate($z_10 = $spacing * 0.315004 ) -evaluate ($x_11 = $spacing * 0.358010 ) -evaluate($y_11 = $spacing * 0.142563 ) -evaluate($z_11 = $spacing * -0.922770 ) -evaluate ($x_12 = $spacing * 0.198748 ) -evaluate($y_12 = $spacing * 0.265886 ) -evaluate($z_12 = $spacing * 0.943294 ) -evaluate ($x_13 = $spacing * -0.896659 ) -evaluate($y_13 = $spacing * 0.196091 ) -evaluate($z_13 = $spacing * -0.396927 ) -evaluate ($x_14 = $spacing * 0.881202 ) -evaluate($y_14 = $spacing * 0.324793 ) -evaluate($z_14 = $spacing * -0.343500 ) -evaluate ($x_15 = $spacing * -0.577962 ) -evaluate($y_15 = $spacing * 0.462123 ) -evaluate($z_15 = $spacing * 0.672609 ) -evaluate ($x_16 = $spacing * -0.264792 ) -evaluate($y_16 = $spacing * 0.614431 ) -evaluate($z_16 = $spacing * -0.743209 ) -evaluate ($x_17 = $spacing * 0.762125 ) -evaluate($y_17 = $spacing * 0.480671 ) -evaluate($z_17 = $spacing * 0.433730 ) -evaluate ($x_18 = $spacing * -0.574595 ) -evaluate($y_18 = $spacing * 0.817798 ) -evaluate($z_18 = $spacing * -0.032363 ) -evaluate ($x_19 = $spacing * 0.335507 ) -evaluate($y_19 = $spacing * 0.885879 ) -evaluate($z_19 = $spacing * -0.320395 ) -evaluate ($x_20 = $spacing * 0.081549 ) -evaluate($y_20 = $spacing * 0.903810 ) -evaluate($z_20 = $spacing * 0.420091 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_21 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_21 deleted file mode 100644 index 006c95150..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_21 +++ /dev/null @@ -1,63 +0,0 @@ -evaluate ($x_1 = $spacing * 0.399036 ) -evaluate($y_1 = $spacing * -0.904024 ) -evaluate($z_1 = $spacing * 0.153332 ) -evaluate ($x_2 = $spacing * -0.371076 ) -evaluate($y_2 = $spacing * -0.899330 ) -evaluate($z_2 = $spacing * 0.231320 ) -evaluate ($x_3 = $spacing * 0.021520 ) -evaluate($y_3 = $spacing * -0.826316 ) -evaluate($z_3 = $spacing * -0.562796 ) -evaluate ($x_4 = $spacing * 0.253227 ) -evaluate($y_4 = $spacing * -0.542500 ) -evaluate($z_4 = $spacing * 0.800981 ) -evaluate ($x_5 = $spacing * -0.728555 ) -evaluate($y_5 = $spacing * -0.574221 ) -evaluate($z_5 = $spacing * -0.373466 ) -evaluate ($x_6 = $spacing * 0.734254 ) -evaluate($y_6 = $spacing * -0.530089 ) -evaluate($z_6 = $spacing * -0.424118 ) -evaluate ($x_7 = $spacing * -0.478534 ) -evaluate($y_7 = $spacing * -0.362125 ) -evaluate($z_7 = $spacing * 0.799920 ) -evaluate ($x_8 = $spacing * -0.324956 ) -evaluate($y_8 = $spacing * -0.220739 ) -evaluate($z_8 = $spacing * -0.919607 ) -evaluate ($x_9 = $spacing * 0.900874 ) -evaluate($y_9 = $spacing * -0.255075 ) -evaluate($z_9 = $spacing * 0.351230 ) -evaluate ($x_10 = $spacing * -0.952172 ) -evaluate($y_10 = $spacing * -0.190671 ) -evaluate($z_10 = $spacing * 0.238773 ) -evaluate ($x_11 = $spacing * 0.423872 ) -evaluate($y_11 = $spacing * -0.000008 ) -evaluate($z_11 = $spacing * -0.905722 ) -evaluate ($x_12 = $spacing * 0.426746 ) -evaluate($y_12 = $spacing * 0.190683 ) -evaluate($z_12 = $spacing * 0.884041 ) -evaluate ($x_13 = $spacing * -0.846867 ) -evaluate($y_13 = $spacing * 0.255075 ) -evaluate($z_13 = $spacing * -0.466640 ) -evaluate ($x_14 = $spacing * 0.914261 ) -evaluate($y_14 = $spacing * 0.220695 ) -evaluate($z_14 = $spacing * -0.339736 ) -evaluate ($x_15 = $spacing * -0.307566 ) -evaluate($y_15 = $spacing * 0.362125 ) -evaluate($z_15 = $spacing * 0.879925 ) -evaluate ($x_16 = $spacing * -0.144816 ) -evaluate($y_16 = $spacing * 0.530134 ) -evaluate($z_16 = $spacing * -0.835456 ) -evaluate ($x_17 = $spacing * 0.753521 ) -evaluate($y_17 = $spacing * 0.574221 ) -evaluate($z_17 = $spacing * 0.320120 ) -evaluate ($x_18 = $spacing * -0.777231 ) -evaluate($y_18 = $spacing * 0.542487 ) -evaluate($z_18 = $spacing * 0.318778 ) -evaluate ($x_19 = $spacing * 0.418285 ) -evaluate($y_19 = $spacing * 0.826325 ) -evaluate($z_19 = $spacing * -0.377126 ) -evaluate ($x_20 = $spacing * 0.060158 ) -evaluate($y_20 = $spacing * 0.899327 ) -evaluate($z_20 = $spacing * 0.433120 ) -evaluate ($x_21 = $spacing * -0.373377 ) -evaluate($y_21 = $spacing * 0.904024 ) -evaluate($z_21 = $spacing * -0.208160 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_22 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_22 deleted file mode 100644 index 49badd8ac..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_22 +++ /dev/null @@ -1,66 +0,0 @@ -evaluate ($x_1 = $spacing * 0.495928 ) -evaluate($y_1 = $spacing * -0.866742 ) -evaluate($z_1 = $spacing * 0.053042 ) -evaluate ($x_2 = $spacing * -0.238113 ) -evaluate($y_2 = $spacing * -0.944397 ) -evaluate($z_2 = $spacing * 0.226750 ) -evaluate ($x_3 = $spacing * 0.037659 ) -evaluate($y_3 = $spacing * -0.825858 ) -evaluate($z_3 = $spacing * -0.562620 ) -evaluate ($x_4 = $spacing * 0.331397 ) -evaluate($y_4 = $spacing * -0.569223 ) -evaluate($z_4 = $spacing * 0.752437 ) -evaluate ($x_5 = $spacing * -0.721444 ) -evaluate($y_5 = $spacing * -0.650745 ) -evaluate($z_5 = $spacing * -0.236749 ) -evaluate ($x_6 = $spacing * 0.769906 ) -evaluate($y_6 = $spacing * -0.412028 ) -evaluate($z_6 = $spacing * -0.487317 ) -evaluate ($x_7 = $spacing * -0.433195 ) -evaluate($y_7 = $spacing * -0.471383 ) -evaluate($z_7 = $spacing * 0.768206 ) -evaluate ($x_8 = $spacing * -0.442836 ) -evaluate($y_8 = $spacing * -0.297284 ) -evaluate($z_8 = $spacing * -0.845883 ) -evaluate ($x_9 = $spacing * 0.900766 ) -evaluate($y_9 = $spacing * -0.263869 ) -evaluate($z_9 = $spacing * 0.344955 ) -evaluate ($x_10 = $spacing * -0.943111 ) -evaluate($y_10 = $spacing * -0.168365 ) -evaluate($z_10 = $spacing * 0.286696 ) -evaluate ($x_11 = $spacing * 0.286655 ) -evaluate($y_11 = $spacing * -0.118411 ) -evaluate($z_11 = $spacing * -0.950688 ) -evaluate ($x_12 = $spacing * 0.157324 ) -evaluate($y_12 = $spacing * 0.118411 ) -evaluate($z_12 = $spacing * 0.980422 ) -evaluate ($x_13 = $spacing * -0.896459 ) -evaluate($y_13 = $spacing * 0.168365 ) -evaluate($z_13 = $spacing * -0.409896 ) -evaluate ($x_14 = $spacing * 0.938720 ) -evaluate($y_14 = $spacing * 0.263869 ) -evaluate($z_14 = $spacing * -0.221759 ) -evaluate ($x_15 = $spacing * -0.551677 ) -evaluate($y_15 = $spacing * 0.297284 ) -evaluate($z_15 = $spacing * 0.779278 ) -evaluate ($x_16 = $spacing * -0.326888 ) -evaluate($y_16 = $spacing * 0.471383 ) -evaluate($z_16 = $spacing * -0.819110 ) -evaluate ($x_17 = $spacing * 0.698048 ) -evaluate($y_17 = $spacing * 0.412028 ) -evaluate($z_17 = $spacing * 0.585630 ) -evaluate ($x_18 = $spacing * -0.746571 ) -evaluate($y_18 = $spacing * 0.650745 ) -evaluate($z_18 = $spacing * 0.138433 ) -evaluate ($x_19 = $spacing * 0.428772 ) -evaluate($y_19 = $spacing * 0.569223 ) -evaluate($z_19 = $spacing * -0.701526 ) -evaluate ($x_20 = $spacing * -0.037701 ) -evaluate($y_20 = $spacing * 0.825858 ) -evaluate($z_20 = $spacing * 0.562617 ) -evaluate ($x_21 = $spacing * -0.205750 ) -evaluate($y_21 = $spacing * 0.944397 ) -evaluate($z_21 = $spacing * -0.256477 ) -evaluate ($x_22 = $spacing * 0.498572 ) -evaluate($y_22 = $spacing * 0.866742 ) -evaluate($z_22 = $spacing * 0.013562 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_23 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_23 deleted file mode 100644 index c5de1bccd..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_23 +++ /dev/null @@ -1,69 +0,0 @@ -evaluate ($x_1 = $spacing * 0.408148 ) -evaluate($y_1 = $spacing * -0.910470 ) -evaluate($z_1 = $spacing * 0.066775 ) -evaluate ($x_2 = $spacing * -0.358050 ) -evaluate($y_2 = $spacing * -0.906696 ) -evaluate($z_2 = $spacing * 0.222941 ) -evaluate ($x_3 = $spacing * 0.048085 ) -evaluate($y_3 = $spacing * -0.840855 ) -evaluate($z_3 = $spacing * -0.539120 ) -evaluate ($x_4 = $spacing * 0.241995 ) -evaluate($y_4 = $spacing * -0.662114 ) -evaluate($z_4 = $spacing * 0.709255 ) -evaluate ($x_5 = $spacing * -0.730677 ) -evaluate($y_5 = $spacing * -0.606646 ) -evaluate($z_5 = $spacing * -0.313195 ) -evaluate ($x_6 = $spacing * 0.792598 ) -evaluate($y_6 = $spacing * -0.476030 ) -evaluate($z_6 = $spacing * -0.381029 ) -evaluate ($x_7 = $spacing * -0.432745 ) -evaluate($y_7 = $spacing * -0.394515 ) -evaluate($z_7 = $spacing * 0.810611 ) -evaluate ($x_8 = $spacing * -0.335988 ) -evaluate($y_8 = $spacing * -0.349372 ) -evaluate($z_8 = $spacing * -0.874672 ) -evaluate ($x_9 = $spacing * 0.865819 ) -evaluate($y_9 = $spacing * -0.321629 ) -evaluate($z_9 = $spacing * 0.383291 ) -evaluate ($x_10 = $spacing * -0.926371 ) -evaluate($y_10 = $spacing * -0.239421 ) -evaluate($z_10 = $spacing * 0.290714 ) -evaluate ($x_11 = $spacing * 0.418273 ) -evaluate($y_11 = $spacing * -0.144275 ) -evaluate($z_11 = $spacing * -0.896790 ) -evaluate ($x_12 = $spacing * 0.299284 ) -evaluate($y_12 = $spacing * 0.000000 ) -evaluate($z_12 = $spacing * 0.954164 ) -evaluate ($x_13 = $spacing * -0.855528 ) -evaluate($y_13 = $spacing * 0.144275 ) -evaluate($z_13 = $spacing * -0.497249 ) -evaluate ($x_14 = $spacing * 0.926455 ) -evaluate($y_14 = $spacing * 0.239421 ) -evaluate($z_14 = $spacing * -0.290445 ) -evaluate ($x_15 = $spacing * -0.491805 ) -evaluate($y_15 = $spacing * 0.321629 ) -evaluate($z_15 = $spacing * 0.809124 ) -evaluate ($x_16 = $spacing * -0.223755 ) -evaluate($y_16 = $spacing * 0.349372 ) -evaluate($z_16 = $spacing * -0.909876 ) -evaluate ($x_17 = $spacing * 0.818188 ) -evaluate($y_17 = $spacing * 0.394515 ) -evaluate($z_17 = $spacing * 0.418242 ) -evaluate ($x_18 = $spacing * -0.868229 ) -evaluate($y_18 = $spacing * 0.476030 ) -evaluate($z_18 = $spacing * 0.139907 ) -evaluate ($x_19 = $spacing * 0.420906 ) -evaluate($y_19 = $spacing * 0.606646 ) -evaluate($z_19 = $spacing * -0.674402 ) -evaluate ($x_20 = $spacing * 0.206435 ) -evaluate($y_20 = $spacing * 0.662114 ) -evaluate($z_20 = $spacing * 0.720409 ) -evaluate ($x_21 = $spacing * -0.347380 ) -evaluate($y_21 = $spacing * 0.840855 ) -evaluate($z_21 = $spacing * -0.415078 ) -evaluate ($x_22 = $spacing * 0.421237 ) -evaluate($y_22 = $spacing * 0.906696 ) -evaluate($z_22 = $spacing * -0.021491 ) -evaluate ($x_23 = $spacing * -0.296895 ) -evaluate($y_23 = $spacing * 0.910470 ) -evaluate($z_23 = $spacing * 0.287919 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_24 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_24 deleted file mode 100644 index 35cb3e0b8..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_24 +++ /dev/null @@ -1,72 +0,0 @@ -evaluate ($x_1 = $spacing * 0.337600 ) -evaluate($y_1 = $spacing * -0.941051 ) -evaluate($z_1 = $spacing * 0.021205 ) -evaluate ($x_2 = $spacing * -0.318885 ) -evaluate($y_2 = $spacing * -0.896311 ) -evaluate($z_2 = $spacing * 0.308122 ) -evaluate ($x_3 = $spacing * 0.066659 ) -evaluate($y_3 = $spacing * -0.779061 ) -evaluate($z_3 = $spacing * -0.623394 ) -evaluate ($x_4 = $spacing * 0.263254 ) -evaluate($y_4 = $spacing * -0.631178 ) -evaluate($z_4 = $spacing * 0.729597 ) -evaluate ($x_5 = $spacing * -0.589797 ) -evaluate($y_5 = $spacing * -0.734130 ) -evaluate($z_5 = $spacing * -0.336441 ) -evaluate ($x_6 = $spacing * 0.760203 ) -evaluate($y_6 = $spacing * -0.487832 ) -evaluate($z_6 = $spacing * -0.429082 ) -evaluate ($x_7 = $spacing * -0.441210 ) -evaluate($y_7 = $spacing * -0.346859 ) -evaluate($z_7 = $spacing * 0.827661 ) -evaluate ($x_8 = $spacing * -0.392520 ) -evaluate($y_8 = $spacing * -0.227454 ) -evaluate($z_8 = $spacing * -0.891175 ) -evaluate ($x_9 = $spacing * 0.831496 ) -evaluate($y_9 = $spacing * -0.445093 ) -evaluate($z_9 = $spacing * 0.332426 ) -evaluate ($x_10 = $spacing * -0.889435 ) -evaluate($y_10 = $spacing * -0.370573 ) -evaluate($z_10 = $spacing * 0.267547 ) -evaluate ($x_11 = $spacing * 0.367924 ) -evaluate($y_11 = $spacing * -0.139936 ) -evaluate($z_11 = $spacing * -0.919266 ) -evaluate ($x_12 = $spacing * 0.215058 ) -evaluate($y_12 = $spacing * 0.041367 ) -evaluate($z_12 = $spacing * 0.975725 ) -evaluate ($x_13 = $spacing * -0.904732 ) -evaluate($y_13 = $spacing * -0.041367 ) -evaluate($z_13 = $spacing * -0.423968 ) -evaluate ($x_14 = $spacing * 0.977604 ) -evaluate($y_14 = $spacing * 0.139936 ) -evaluate($z_14 = $spacing * -0.157191 ) -evaluate ($x_15 = $spacing * -0.456238 ) -evaluate($y_15 = $spacing * 0.370573 ) -evaluate($z_15 = $spacing * 0.809026 ) -evaluate ($x_16 = $spacing * -0.141822 ) -evaluate($y_16 = $spacing * 0.445093 ) -evaluate($z_16 = $spacing * -0.884182 ) -evaluate ($x_17 = $spacing * 0.783294 ) -evaluate($y_17 = $spacing * 0.227454 ) -evaluate($z_17 = $spacing * 0.578546 ) -evaluate ($x_18 = $spacing * -0.904317 ) -evaluate($y_18 = $spacing * 0.346859 ) -evaluate($z_18 = $spacing * 0.248796 ) -evaluate ($x_19 = $spacing * 0.585470 ) -evaluate($y_19 = $spacing * 0.487832 ) -evaluate($z_19 = $spacing * -0.647491 ) -evaluate ($x_20 = $spacing * 0.198788 ) -evaluate($y_20 = $spacing * 0.734130 ) -evaluate($z_20 = $spacing * 0.649258 ) -evaluate ($x_21 = $spacing * -0.654028 ) -evaluate($y_21 = $spacing * 0.631178 ) -evaluate($z_21 = $spacing * -0.416968 ) -evaluate ($x_22 = $spacing * 0.622824 ) -evaluate($y_22 = $spacing * 0.779061 ) -evaluate($z_22 = $spacing * 0.071790 ) -evaluate ($x_23 = $spacing * -0.370599 ) -evaluate($y_23 = $spacing * 0.896311 ) -evaluate($z_23 = $spacing * 0.243482 ) -evaluate ($x_24 = $spacing * 0.053409 ) -evaluate($y_24 = $spacing * 0.941051 ) -evaluate($z_24 = $spacing * -0.334022 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_25 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_25 deleted file mode 100644 index 8d959242b..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_25 +++ /dev/null @@ -1,75 +0,0 @@ -evaluate ($x_1 = $spacing * 0.409713 ) -evaluate($y_1 = $spacing * -0.911797 ) -evaluate($z_1 = $spacing * 0.027589 ) -evaluate ($x_2 = $spacing * -0.322498 ) -evaluate($y_2 = $spacing * -0.912413 ) -evaluate($z_2 = $spacing * 0.251989 ) -evaluate ($x_3 = $spacing * -0.003543 ) -evaluate($y_3 = $spacing * -0.848968 ) -evaluate($z_3 = $spacing * -0.528432 ) -evaluate ($x_4 = $spacing * 0.237969 ) -evaluate($y_4 = $spacing * -0.706768 ) -evaluate($z_4 = $spacing * 0.666221 ) -evaluate ($x_5 = $spacing * -0.679040 ) -evaluate($y_5 = $spacing * -0.666804 ) -evaluate($z_5 = $spacing * -0.307047 ) -evaluate ($x_6 = $spacing * 0.751278 ) -evaluate($y_6 = $spacing * -0.509056 ) -evaluate($z_6 = $spacing * -0.420052 ) -evaluate ($x_7 = $spacing * -0.357028 ) -evaluate($y_7 = $spacing * -0.368763 ) -evaluate($z_7 = $spacing * 0.858222 ) -evaluate ($x_8 = $spacing * -0.364017 ) -evaluate($y_8 = $spacing * -0.296855 ) -evaluate($z_8 = $spacing * -0.882818 ) -evaluate ($x_9 = $spacing * 0.843960 ) -evaluate($y_9 = $spacing * -0.370368 ) -evaluate($z_9 = $spacing * 0.388020 ) -evaluate ($x_10 = $spacing * -0.864066 ) -evaluate($y_10 = $spacing * -0.383560 ) -evaluate($z_10 = $spacing * 0.325994 ) -evaluate ($x_11 = $spacing * 0.336977 ) -evaluate($y_11 = $spacing * -0.263612 ) -evaluate($z_11 = $spacing * -0.903856 ) -evaluate ($x_12 = $spacing * 0.350826 ) -evaluate($y_12 = $spacing * -0.074508 ) -evaluate($z_12 = $spacing * 0.933472 ) -evaluate ($x_13 = $spacing * -0.865211 ) -evaluate($y_13 = $spacing * -0.000000 ) -evaluate($z_13 = $spacing * -0.501408 ) -evaluate ($x_14 = $spacing * 0.984348 ) -evaluate($y_14 = $spacing * 0.074508 ) -evaluate($z_14 = $spacing * -0.159711 ) -evaluate ($x_15 = $spacing * -0.616689 ) -evaluate($y_15 = $spacing * 0.263612 ) -evaluate($z_15 = $spacing * 0.741757 ) -evaluate ($x_16 = $spacing * -0.146749 ) -evaluate($y_16 = $spacing * 0.383560 ) -evaluate($z_16 = $spacing * -0.911782 ) -evaluate ($x_17 = $spacing * 0.756265 ) -evaluate($y_17 = $spacing * 0.370368 ) -evaluate($z_17 = $spacing * 0.539343 ) -evaluate ($x_18 = $spacing * -0.946957 ) -evaluate($y_18 = $spacing * 0.296855 ) -evaluate($z_18 = $spacing * 0.123082 ) -evaluate ($x_19 = $spacing * 0.567126 ) -evaluate($y_19 = $spacing * 0.368763 ) -evaluate($z_19 = $spacing * -0.736466 ) -evaluate ($x_20 = $spacing * 0.009064 ) -evaluate($y_20 = $spacing * 0.509056 ) -evaluate($z_20 = $spacing * 0.860686 ) -evaluate ($x_21 = $spacing * -0.604014 ) -evaluate($y_21 = $spacing * 0.666804 ) -evaluate($z_21 = $spacing * -0.436509 ) -evaluate ($x_22 = $spacing * 0.696358 ) -evaluate($y_22 = $spacing * 0.706768 ) -evaluate($z_22 = $spacing * -0.124759 ) -evaluate ($x_23 = $spacing * -0.460254 ) -evaluate($y_23 = $spacing * 0.848968 ) -evaluate($z_23 = $spacing * 0.259653 ) -evaluate ($x_24 = $spacing * 0.058298 ) -evaluate($y_24 = $spacing * 0.912413 ) -evaluate($z_24 = $spacing * -0.405098 ) -evaluate ($x_25 = $spacing * 0.227639 ) -evaluate($y_25 = $spacing * 0.911797 ) -evaluate($z_25 = $spacing * 0.341770 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_26 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_26 deleted file mode 100644 index 353a31415..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_26 +++ /dev/null @@ -1,78 +0,0 @@ -evaluate ($x_1 = $spacing * 0.392532 ) -evaluate($y_1 = $spacing * -0.919072 ) -evaluate($z_1 = $spacing * -0.034992 ) -evaluate ($x_2 = $spacing * -0.334206 ) -evaluate($y_2 = $spacing * -0.905665 ) -evaluate($z_2 = $spacing * 0.260916 ) -evaluate ($x_3 = $spacing * -0.015847 ) -evaluate($y_3 = $spacing * -0.833155 ) -evaluate($z_3 = $spacing * -0.552812 ) -evaluate ($x_4 = $spacing * 0.238974 ) -evaluate($y_4 = $spacing * -0.754691 ) -evaluate($z_4 = $spacing * 0.611010 ) -evaluate ($x_5 = $spacing * -0.636853 ) -evaluate($y_5 = $spacing * -0.705533 ) -evaluate($z_5 = $spacing * -0.310873 ) -evaluate ($x_6 = $spacing * 0.772475 ) -evaluate($y_6 = $spacing * -0.479524 ) -evaluate($z_6 = $spacing * -0.416339 ) -evaluate ($x_7 = $spacing * -0.304124 ) -evaluate($y_7 = $spacing * -0.396745 ) -evaluate($z_7 = $spacing * 0.866085 ) -evaluate ($x_8 = $spacing * -0.440573 ) -evaluate($y_8 = $spacing * -0.249698 ) -evaluate($z_8 = $spacing * -0.862291 ) -evaluate ($x_9 = $spacing * 0.830599 ) -evaluate($y_9 = $spacing * -0.421026 ) -evaluate($z_9 = $spacing * 0.364477 ) -evaluate ($x_10 = $spacing * -0.862334 ) -evaluate($y_10 = $spacing * -0.386041 ) -evaluate($z_10 = $spacing * 0.327647 ) -evaluate ($x_11 = $spacing * 0.293635 ) -evaluate($y_11 = $spacing * -0.324167 ) -evaluate($z_11 = $spacing * -0.899274 ) -evaluate ($x_12 = $spacing * 0.411924 ) -evaluate($y_12 = $spacing * -0.147812 ) -evaluate($z_12 = $spacing * 0.899150 ) -evaluate ($x_13 = $spacing * -0.934605 ) -evaluate($y_13 = $spacing * -0.085510 ) -evaluate($z_13 = $spacing * -0.345257 ) -evaluate ($x_14 = $spacing * 0.995327 ) -evaluate($y_14 = $spacing * 0.085510 ) -evaluate($z_14 = $spacing * -0.044865 ) -evaluate ($x_15 = $spacing * -0.665720 ) -evaluate($y_15 = $spacing * 0.147812 ) -evaluate($z_15 = $spacing * 0.731415 ) -evaluate ($x_16 = $spacing * -0.006423 ) -evaluate($y_16 = $spacing * 0.324167 ) -evaluate($z_16 = $spacing * -0.945978 ) -evaluate ($x_17 = $spacing * 0.721956 ) -evaluate($y_17 = $spacing * 0.386041 ) -evaluate($z_17 = $spacing * 0.574240 ) -evaluate ($x_18 = $spacing * -0.902083 ) -evaluate($y_18 = $spacing * 0.421026 ) -evaluate($z_18 = $spacing * 0.094787 ) -evaluate ($x_19 = $spacing * 0.681811 ) -evaluate($y_19 = $spacing * 0.249698 ) -evaluate($z_19 = $spacing * -0.687593 ) -evaluate ($x_20 = $spacing * 0.026503 ) -evaluate($y_20 = $spacing * 0.396745 ) -evaluate($z_20 = $spacing * 0.917546 ) -evaluate ($x_21 = $spacing * -0.609392 ) -evaluate($y_21 = $spacing * 0.479524 ) -evaluate($z_21 = $spacing * -0.631426 ) -evaluate ($x_22 = $spacing * 0.701210 ) -evaluate($y_22 = $spacing * 0.705533 ) -evaluate($z_22 = $spacing * -0.102604 ) -evaluate ($x_23 = $spacing * -0.413376 ) -evaluate($y_23 = $spacing * 0.754691 ) -evaluate($z_23 = $spacing * 0.509472 ) -evaluate ($x_24 = $spacing * 0.183116 ) -evaluate($y_24 = $spacing * 0.833155 ) -evaluate($z_24 = $spacing * -0.521844 ) -evaluate ($x_25 = $spacing * 0.239095 ) -evaluate($y_25 = $spacing * 0.905665 ) -evaluate($z_25 = $spacing * 0.350149 ) -evaluate ($x_26 = $spacing * -0.363327 ) -evaluate($y_26 = $spacing * 0.919072 ) -evaluate($z_26 = $spacing * -0.152641 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_27 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_27 deleted file mode 100644 index a16c6ed0a..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_27 +++ /dev/null @@ -1,81 +0,0 @@ -evaluate ($x_1 = $spacing * 0.130082 ) -evaluate($y_1 = $spacing * -0.990069 ) -evaluate($z_1 = $spacing * -0.053305 ) -evaluate ($x_2 = $spacing * -0.396994 ) -evaluate($y_2 = $spacing * -0.831810 ) -evaluate($z_2 = $spacing * 0.387927 ) -evaluate ($x_3 = $spacing * 0.079525 ) -evaluate($y_3 = $spacing * -0.707119 ) -evaluate($z_3 = $spacing * -0.702608 ) -evaluate ($x_4 = $spacing * 0.274326 ) -evaluate($y_4 = $spacing * -0.756757 ) -evaluate($z_4 = $spacing * 0.593350 ) -evaluate ($x_5 = $spacing * -0.542926 ) -evaluate($y_5 = $spacing * -0.788371 ) -evaluate($z_5 = $spacing * -0.289314 ) -evaluate ($x_6 = $spacing * 0.686681 ) -evaluate($y_6 = $spacing * -0.675796 ) -evaluate($z_6 = $spacing * -0.267897 ) -evaluate ($x_7 = $spacing * -0.282271 ) -evaluate($y_7 = $spacing * -0.364969 ) -evaluate($z_7 = $spacing * 0.887198 ) -evaluate ($x_8 = $spacing * -0.453525 ) -evaluate($y_8 = $spacing * -0.320411 ) -evaluate($z_8 = $spacing * -0.831656 ) -evaluate ($x_9 = $spacing * 0.822339 ) -evaluate($y_9 = $spacing * -0.452629 ) -evaluate($z_9 = $spacing * 0.344797 ) -evaluate ($x_10 = $spacing * -0.872472 ) -evaluate($y_10 = $spacing * -0.366505 ) -evaluate($z_10 = $spacing * 0.323214 ) -evaluate ($x_11 = $spacing * 0.570665 ) -evaluate($y_11 = $spacing * -0.229588 ) -evaluate($z_11 = $spacing * -0.788436 ) -evaluate ($x_12 = $spacing * 0.431172 ) -evaluate($y_12 = $spacing * -0.131039 ) -evaluate($z_12 = $spacing * 0.892703 ) -evaluate ($x_13 = $spacing * -0.923628 ) -evaluate($y_13 = $spacing * -0.183977 ) -evaluate($z_13 = $spacing * -0.336249 ) -evaluate ($x_14 = $spacing * 0.976676 ) -evaluate($y_14 = $spacing * 0.000000 ) -evaluate($z_14 = $spacing * -0.214719 ) -evaluate ($x_15 = $spacing * -0.697431 ) -evaluate($y_15 = $spacing * 0.183977 ) -evaluate($z_15 = $spacing * 0.692635 ) -evaluate ($x_16 = $spacing * 0.016995 ) -evaluate($y_16 = $spacing * 0.131039 ) -evaluate($z_16 = $spacing * -0.991232 ) -evaluate ($x_17 = $spacing * 0.848732 ) -evaluate($y_17 = $spacing * 0.229588 ) -evaluate($z_17 = $spacing * 0.476385 ) -evaluate ($x_18 = $spacing * -0.927585 ) -evaluate($y_18 = $spacing * 0.366505 ) -evaluate($z_18 = $spacing * 0.072523 ) -evaluate ($x_19 = $spacing * 0.601897 ) -evaluate($y_19 = $spacing * 0.452629 ) -evaluate($z_19 = $spacing * -0.657911 ) -evaluate ($x_20 = $spacing * -0.062891 ) -evaluate($y_20 = $spacing * 0.320411 ) -evaluate($z_20 = $spacing * 0.945189 ) -evaluate ($x_21 = $spacing * -0.628354 ) -evaluate($y_21 = $spacing * 0.364969 ) -evaluate($z_21 = $spacing * -0.687000 ) -evaluate ($x_22 = $spacing * 0.735725 ) -evaluate($y_22 = $spacing * 0.675796 ) -evaluate($z_22 = $spacing * -0.044815 ) -evaluate ($x_23 = $spacing * -0.371519 ) -evaluate($y_23 = $spacing * 0.788371 ) -evaluate($z_23 = $spacing * 0.490352 ) -evaluate ($x_24 = $spacing * 0.000166 ) -evaluate($y_24 = $spacing * 0.756757 ) -evaluate($z_24 = $spacing * -0.653697 ) -evaluate ($x_25 = $spacing * 0.366882 ) -evaluate($y_25 = $spacing * 0.707119 ) -evaluate($z_25 = $spacing * 0.604467 ) -evaluate ($x_26 = $spacing * -0.523093 ) -evaluate($y_26 = $spacing * 0.831810 ) -evaluate($z_26 = $spacing * -0.185649 ) -evaluate ($x_27 = $spacing * 0.140444 ) -evaluate($y_27 = $spacing * 0.990069 ) -evaluate($z_27 = $spacing * -0.006170 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_28 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_28 deleted file mode 100644 index 0131a1d85..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_28 +++ /dev/null @@ -1,84 +0,0 @@ -evaluate ($x_1 = $spacing * 0.271423 ) -evaluate($y_1 = $spacing * -0.959995 ) -evaluate($z_1 = $spacing * 0.068850 ) -evaluate ($x_2 = $spacing * -0.239004 ) -evaluate($y_2 = $spacing * -0.808385 ) -evaluate($z_2 = $spacing * 0.537950 ) -evaluate ($x_3 = $spacing * -0.086378 ) -evaluate($y_3 = $spacing * -0.766909 ) -evaluate($z_3 = $spacing * -0.635917 ) -evaluate ($x_4 = $spacing * 0.393393 ) -evaluate($y_4 = $spacing * -0.609055 ) -evaluate($z_4 = $spacing * 0.688690 ) -evaluate ($x_5 = $spacing * -0.422667 ) -evaluate($y_5 = $spacing * -0.900946 ) -evaluate($z_5 = $spacing * -0.098229 ) -evaluate ($x_6 = $spacing * 0.540001 ) -evaluate($y_6 = $spacing * -0.683412 ) -evaluate($z_6 = $spacing * -0.491271 ) -evaluate ($x_7 = $spacing * -0.318372 ) -evaluate($y_7 = $spacing * -0.280370 ) -evaluate($z_7 = $spacing * 0.905556 ) -evaluate ($x_8 = $spacing * -0.322482 ) -evaluate($y_8 = $spacing * -0.232921 ) -evaluate($z_8 = $spacing * -0.917471 ) -evaluate ($x_9 = $spacing * 0.843046 ) -evaluate($y_9 = $spacing * -0.521974 ) -evaluate($z_9 = $spacing * 0.129679 ) -evaluate ($x_10 = $spacing * -0.826894 ) -evaluate($y_10 = $spacing * -0.475235 ) -evaluate($z_10 = $spacing * 0.300661 ) -evaluate ($x_11 = $spacing * 0.351831 ) -evaluate($y_11 = $spacing * -0.145224 ) -evaluate($z_11 = $spacing * -0.924730 ) -evaluate ($x_12 = $spacing * 0.245304 ) -evaluate($y_12 = $spacing * 0.033392 ) -evaluate($z_12 = $spacing * 0.968871 ) -evaluate ($x_13 = $spacing * -0.797100 ) -evaluate($y_13 = $spacing * -0.433690 ) -evaluate($z_13 = $spacing * -0.420172 ) -evaluate ($x_14 = $spacing * 0.883312 ) -evaluate($y_14 = $spacing * -0.110845 ) -evaluate($z_14 = $spacing * -0.455492 ) -evaluate ($x_15 = $spacing * -0.761191 ) -evaluate($y_15 = $spacing * 0.110845 ) -evaluate($z_15 = $spacing * 0.638984 ) -evaluate ($x_16 = $spacing * -0.079868 ) -evaluate($y_16 = $spacing * 0.433690 ) -evaluate($z_16 = $spacing * -0.897516 ) -evaluate ($x_17 = $spacing * 0.799055 ) -evaluate($y_17 = $spacing * -0.033392 ) -evaluate($z_17 = $spacing * 0.600330 ) -evaluate ($x_18 = $spacing * -0.988867 ) -evaluate($y_18 = $spacing * 0.145224 ) -evaluate($z_18 = $spacing * -0.032448 ) -evaluate ($x_19 = $spacing * 0.596584 ) -evaluate($y_19 = $spacing * 0.475235 ) -evaluate($z_19 = $spacing * -0.646714 ) -evaluate ($x_20 = $spacing * -0.205842 ) -evaluate($y_20 = $spacing * 0.521974 ) -evaluate($z_20 = $spacing * 0.827751 ) -evaluate ($x_21 = $spacing * -0.721845 ) -evaluate($y_21 = $spacing * 0.232921 ) -evaluate($z_21 = $spacing * -0.651681 ) -evaluate ($x_22 = $spacing * 0.958262 ) -evaluate($y_22 = $spacing * 0.280370 ) -evaluate($z_22 = $spacing * 0.055911 ) -evaluate ($x_23 = $spacing * -0.661658 ) -evaluate($y_23 = $spacing * 0.683412 ) -evaluate($z_23 = $spacing * 0.308476 ) -evaluate ($x_24 = $spacing * 0.072562 ) -evaluate($y_24 = $spacing * 0.900946 ) -evaluate($z_24 = $spacing * -0.427821 ) -evaluate ($x_25 = $spacing * 0.483424 ) -evaluate($y_25 = $spacing * 0.609055 ) -evaluate($z_25 = $spacing * 0.628771 ) -evaluate ($x_26 = $spacing * -0.553269 ) -evaluate($y_26 = $spacing * 0.766909 ) -evaluate($z_26 = $spacing * -0.325184 ) -evaluate ($x_27 = $spacing * 0.588515 ) -evaluate($y_27 = $spacing * 0.808385 ) -evaluate($z_27 = $spacing * -0.012794 ) -evaluate ($x_28 = $spacing * -0.041274 ) -evaluate($y_28 = $spacing * 0.959995 ) -evaluate($z_28 = $spacing * 0.276960 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_29 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_29 deleted file mode 100644 index d2244b416..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_29 +++ /dev/null @@ -1,87 +0,0 @@ -evaluate ($x_1 = $spacing * 0.303229 ) -evaluate($y_1 = $spacing * -0.928833 ) -evaluate($z_1 = $spacing * 0.212886 ) -evaluate ($x_2 = $spacing * -0.313997 ) -evaluate($y_2 = $spacing * -0.941898 ) -evaluate($z_2 = $spacing * 0.119304 ) -evaluate ($x_3 = $spacing * -0.043277 ) -evaluate($y_3 = $spacing * -0.851351 ) -evaluate($z_3 = $spacing * -0.522808 ) -evaluate ($x_4 = $spacing * 0.445021 ) -evaluate($y_4 = $spacing * -0.561368 ) -evaluate($z_4 = $spacing * 0.697726 ) -evaluate ($x_5 = $spacing * -0.679240 ) -evaluate($y_5 = $spacing * -0.646116 ) -evaluate($z_5 = $spacing * -0.348092 ) -evaluate ($x_6 = $spacing * 0.598463 ) -evaluate($y_6 = $spacing * -0.741069 ) -evaluate($z_6 = $spacing * -0.304399 ) -evaluate ($x_7 = $spacing * -0.252470 ) -evaluate($y_7 = $spacing * -0.633474 ) -evaluate($z_7 = $spacing * 0.731416 ) -evaluate ($x_8 = $spacing * -0.371108 ) -evaluate($y_8 = $spacing * -0.319647 ) -evaluate($z_8 = $spacing * -0.871840 ) -evaluate ($x_9 = $spacing * 0.900525 ) -evaluate($y_9 = $spacing * -0.377019 ) -evaluate($z_9 = $spacing * 0.216590 ) -evaluate ($x_10 = $spacing * -0.796062 ) -evaluate($y_10 = $spacing * -0.510051 ) -evaluate($z_10 = $spacing * 0.325781 ) -evaluate ($x_11 = $spacing * 0.367033 ) -evaluate($y_11 = $spacing * -0.396314 ) -evaluate($z_11 = $spacing * -0.841559 ) -evaluate ($x_12 = $spacing * 0.085527 ) -evaluate($y_12 = $spacing * -0.089404 ) -evaluate($z_12 = $spacing * 0.992317 ) -evaluate ($x_13 = $spacing * -0.903881 ) -evaluate($y_13 = $spacing * -0.066304 ) -evaluate($z_13 = $spacing * -0.422613 ) -evaluate ($x_14 = $spacing * 0.884869 ) -evaluate($y_14 = $spacing * -0.158667 ) -evaluate($z_14 = $spacing * -0.437986 ) -evaluate ($x_15 = $spacing * -0.575129 ) -evaluate($y_15 = $spacing * -0.000000 ) -evaluate($z_15 = $spacing * 0.818062 ) -evaluate ($x_16 = $spacing * 0.112652 ) -evaluate($y_16 = $spacing * 0.158667 ) -evaluate($z_16 = $spacing * -0.980884 ) -evaluate ($x_17 = $spacing * 0.703593 ) -evaluate($y_17 = $spacing * 0.066304 ) -evaluate($z_17 = $spacing * 0.707503 ) -evaluate ($x_18 = $spacing * -0.962700 ) -evaluate($y_18 = $spacing * 0.089404 ) -evaluate($z_18 = $spacing * 0.255372 ) -evaluate ($x_19 = $spacing * 0.667671 ) -evaluate($y_19 = $spacing * 0.396314 ) -evaluate($z_19 = $spacing * -0.630199 ) -evaluate ($x_20 = $spacing * -0.037126 ) -evaluate($y_20 = $spacing * 0.510051 ) -evaluate($z_20 = $spacing * 0.859342 ) -evaluate ($x_21 = $spacing * -0.508592 ) -evaluate($y_21 = $spacing * 0.377019 ) -evaluate($z_21 = $spacing * -0.774074 ) -evaluate ($x_22 = $spacing * 0.945989 ) -evaluate($y_22 = $spacing * 0.319647 ) -evaluate($z_22 = $spacing * 0.054130 ) -evaluate ($x_23 = $spacing * -0.602801 ) -evaluate($y_23 = $spacing * 0.633474 ) -evaluate($z_23 = $spacing * 0.485120 ) -evaluate ($x_24 = $spacing * 0.083883 ) -evaluate($y_24 = $spacing * 0.741069 ) -evaluate($z_24 = $spacing * -0.666169 ) -evaluate ($x_25 = $spacing * 0.557439 ) -evaluate($y_25 = $spacing * 0.646116 ) -evaluate($z_25 = $spacing * 0.521341 ) -evaluate ($x_26 = $spacing * -0.807167 ) -evaluate($y_26 = $spacing * 0.561368 ) -evaluate($z_26 = $spacing * -0.182611 ) -evaluate ($x_27 = $spacing * 0.506601 ) -evaluate($y_27 = $spacing * 0.851351 ) -evaluate($z_27 = $spacing * -0.136222 ) -evaluate ($x_28 = $spacing * -0.005990 ) -evaluate($y_28 = $spacing * 0.941898 ) -evaluate($z_28 = $spacing * 0.335845 ) -evaluate ($x_29 = $spacing * -0.302951 ) -evaluate($y_29 = $spacing * 0.928833 ) -evaluate($z_29 = $spacing * -0.213282 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_3 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_3 deleted file mode 100644 index 440220478..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_3 +++ /dev/null @@ -1,9 +0,0 @@ -evaluate ($x_1 = $spacing * 0.721237 ) -evaluate($y_1 = $spacing * -0.691085 ) -evaluate($z_1 = $spacing * 0.047104 ) -evaluate ($x_2 = $spacing * -0.737369 ) -evaluate($y_2 = $spacing * 0.000000 ) -evaluate($z_2 = $spacing * 0.675490 ) -evaluate ($x_3 = $spacing * 0.016131 ) -evaluate($y_3 = $spacing * 0.691085 ) -evaluate($z_3 = $spacing * -0.722594 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_30 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_30 deleted file mode 100644 index 1994c92ee..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_30 +++ /dev/null @@ -1,90 +0,0 @@ -evaluate ($x_1 = $spacing * 0.401381 ) -evaluate($y_1 = $spacing * -0.914426 ) -evaluate($z_1 = $spacing * 0.052134 ) -evaluate ($x_2 = $spacing * -0.248643 ) -evaluate($y_2 = $spacing * -0.949613 ) -evaluate($z_2 = $spacing * 0.190817 ) -evaluate ($x_3 = $spacing * -0.066822 ) -evaluate($y_3 = $spacing * -0.898055 ) -evaluate($z_3 = $spacing * -0.434777 ) -evaluate ($x_4 = $spacing * 0.434792 ) -evaluate($y_4 = $spacing * -0.640026 ) -evaluate($z_4 = $spacing * 0.633500 ) -evaluate ($x_5 = $spacing * -0.726964 ) -evaluate($y_5 = $spacing * -0.643466 ) -evaluate($z_5 = $spacing * -0.239738 ) -evaluate ($x_6 = $spacing * 0.686416 ) -evaluate($y_6 = $spacing * -0.587029 ) -evaluate($z_6 = $spacing * -0.429220 ) -evaluate ($x_7 = $spacing * -0.182762 ) -evaluate($y_7 = $spacing * -0.632834 ) -evaluate($z_7 = $spacing * 0.752409 ) -evaluate ($x_8 = $spacing * -0.450598 ) -evaluate($y_8 = $spacing * -0.435249 ) -evaluate($z_8 = $spacing * -0.779436 ) -evaluate ($x_9 = $spacing * 0.895143 ) -evaluate($y_9 = $spacing * -0.398818 ) -evaluate($z_9 = $spacing * 0.199158 ) -evaluate ($x_10 = $spacing * -0.756520 ) -evaluate($y_10 = $spacing * -0.523698 ) -evaluate($z_10 = $spacing * 0.391686 ) -evaluate ($x_11 = $spacing * 0.225570 ) -evaluate($y_11 = $spacing * -0.483604 ) -evaluate($z_11 = $spacing * -0.845722 ) -evaluate ($x_12 = $spacing * 0.128549 ) -evaluate($y_12 = $spacing * -0.076955 ) -evaluate($z_12 = $spacing * 0.988713 ) -evaluate ($x_13 = $spacing * -0.845371 ) -evaluate($y_13 = $spacing * 0.016604 ) -evaluate($z_13 = $spacing * -0.533921 ) -evaluate ($x_14 = $spacing * 0.955181 ) -evaluate($y_14 = $spacing * 0.018603 ) -evaluate($z_14 = $spacing * -0.295438 ) -evaluate ($x_15 = $spacing * -0.565123 ) -evaluate($y_15 = $spacing * -0.080517 ) -evaluate($z_15 = $spacing * 0.821068 ) -evaluate ($x_16 = $spacing * -0.118255 ) -evaluate($y_16 = $spacing * 0.080517 ) -evaluate($z_16 = $spacing * -0.989713 ) -evaluate ($x_17 = $spacing * 0.708069 ) -evaluate($y_17 = $spacing * -0.018603 ) -evaluate($z_17 = $spacing * 0.705898 ) -evaluate ($x_18 = $spacing * -0.996710 ) -evaluate($y_18 = $spacing * -0.016604 ) -evaluate($z_18 = $spacing * 0.079329 ) -evaluate ($x_19 = $spacing * 0.573770 ) -evaluate($y_19 = $spacing * 0.076955 ) -evaluate($z_19 = $spacing * -0.815393 ) -evaluate ($x_20 = $spacing * -0.193784 ) -evaluate($y_20 = $spacing * 0.483604 ) -evaluate($z_20 = $spacing * 0.853566 ) -evaluate ($x_21 = $spacing * -0.487439 ) -evaluate($y_21 = $spacing * 0.523698 ) -evaluate($z_21 = $spacing * -0.698673 ) -evaluate ($x_22 = $spacing * 0.885025 ) -evaluate($y_22 = $spacing * 0.398818 ) -evaluate($z_22 = $spacing * 0.240155 ) -evaluate ($x_23 = $spacing * -0.761482 ) -evaluate($y_23 = $spacing * 0.435249 ) -evaluate($z_23 = $spacing * 0.480316 ) -evaluate ($x_24 = $spacing * 0.188265 ) -evaluate($y_24 = $spacing * 0.632834 ) -evaluate($z_24 = $spacing * -0.751051 ) -evaluate ($x_25 = $spacing * 0.407922 ) -evaluate($y_25 = $spacing * 0.587029 ) -evaluate($z_25 = $spacing * 0.699283 ) -evaluate ($x_26 = $spacing * -0.755035 ) -evaluate($y_26 = $spacing * 0.643466 ) -evaluate($z_26 = $spacing * -0.125992 ) -evaluate ($x_27 = $spacing * 0.679597 ) -evaluate($y_27 = $spacing * 0.640026 ) -evaluate($z_27 = $spacing * -0.358490 ) -evaluate ($x_28 = $spacing * -0.261422 ) -evaluate($y_28 = $spacing * 0.898055 ) -evaluate($z_28 = $spacing * 0.353773 ) -evaluate ($x_29 = $spacing * -0.131322 ) -evaluate($y_29 = $spacing * 0.949613 ) -evaluate($z_29 = $spacing * -0.284586 ) -evaluate ($x_30 = $spacing * 0.379552 ) -evaluate($y_30 = $spacing * 0.914426 ) -evaluate($z_30 = $spacing * 0.140586 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_31 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_31 deleted file mode 100644 index 4b85580d0..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_31 +++ /dev/null @@ -1,93 +0,0 @@ -evaluate ($x_1 = $spacing * 0.376501 ) -evaluate($y_1 = $spacing * -0.921111 ) -evaluate($z_1 = $spacing * -0.098998 ) -evaluate ($x_2 = $spacing * -0.194173 ) -evaluate($y_2 = $spacing * -0.933294 ) -evaluate($z_2 = $spacing * 0.302092 ) -evaluate ($x_3 = $spacing * -0.217343 ) -evaluate($y_3 = $spacing * -0.918744 ) -evaluate($z_3 = $spacing * -0.329653 ) -evaluate ($x_4 = $spacing * 0.360192 ) -evaluate($y_4 = $spacing * -0.736259 ) -evaluate($z_4 = $spacing * 0.572873 ) -evaluate ($x_5 = $spacing * -0.784427 ) -evaluate($y_5 = $spacing * -0.573071 ) -evaluate($z_5 = $spacing * -0.237201 ) -evaluate ($x_6 = $spacing * 0.750257 ) -evaluate($y_6 = $spacing * -0.509272 ) -evaluate($z_6 = $spacing * -0.421611 ) -evaluate ($x_7 = $spacing * -0.205202 ) -evaluate($y_7 = $spacing * -0.491663 ) -evaluate($z_7 = $spacing * 0.846262 ) -evaluate ($x_8 = $spacing * -0.419227 ) -evaluate($y_8 = $spacing * -0.490810 ) -evaluate($z_8 = $spacing * -0.763777 ) -evaluate ($x_9 = $spacing * 0.830785 ) -evaluate($y_9 = $spacing * -0.507667 ) -evaluate($z_9 = $spacing * 0.228190 ) -evaluate ($x_10 = $spacing * -0.708161 ) -evaluate($y_10 = $spacing * -0.590912 ) -evaluate($z_10 = $spacing * 0.386435 ) -evaluate ($x_11 = $spacing * 0.221707 ) -evaluate($y_11 = $spacing * -0.594843 ) -evaluate($z_11 = $spacing * -0.772663 ) -evaluate ($x_12 = $spacing * 0.398099 ) -evaluate($y_12 = $spacing * -0.181958 ) -evaluate($z_12 = $spacing * 0.899115 ) -evaluate ($x_13 = $spacing * -0.777060 ) -evaluate($y_13 = $spacing * 0.021117 ) -evaluate($z_13 = $spacing * -0.629072 ) -evaluate ($x_14 = $spacing * 0.982466 ) -evaluate($y_14 = $spacing * 0.044577 ) -evaluate($z_14 = $spacing * -0.181033 ) -evaluate ($x_15 = $spacing * -0.697787 ) -evaluate($y_15 = $spacing * -0.041081 ) -evaluate($z_15 = $spacing * 0.715126 ) -evaluate ($x_16 = $spacing * -0.128511 ) -evaluate($y_16 = $spacing * -0.000000 ) -evaluate($z_16 = $spacing * -0.991708 ) -evaluate ($x_17 = $spacing * 0.857018 ) -evaluate($y_17 = $spacing * 0.041081 ) -evaluate($z_17 = $spacing * 0.513647 ) -evaluate ($x_18 = $spacing * -0.996159 ) -evaluate($y_18 = $spacing * -0.044577 ) -evaluate($z_18 = $spacing * 0.075367 ) -evaluate ($x_19 = $spacing * 0.591049 ) -evaluate($y_19 = $spacing * -0.021117 ) -evaluate($z_19 = $spacing * -0.806359 ) -evaluate ($x_20 = $spacing * -0.155774 ) -evaluate($y_20 = $spacing * 0.181958 ) -evaluate($z_20 = $spacing * 0.970889 ) -evaluate ($x_21 = $spacing * -0.411329 ) -evaluate($y_21 = $spacing * 0.594843 ) -evaluate($z_21 = $spacing * -0.690630 ) -evaluate ($x_22 = $spacing * 0.783269 ) -evaluate($y_22 = $spacing * 0.590912 ) -evaluate($z_22 = $spacing * 0.193168 ) -evaluate ($x_23 = $spacing * -0.745181 ) -evaluate($y_23 = $spacing * 0.507667 ) -evaluate($z_23 = $spacing * 0.432412 ) -evaluate ($x_24 = $spacing * 0.210701 ) -evaluate($y_24 = $spacing * 0.490810 ) -evaluate($z_24 = $spacing * -0.845406 ) -evaluate ($x_25 = $spacing * 0.414128 ) -evaluate($y_25 = $spacing * 0.491663 ) -evaluate($z_25 = $spacing * 0.766006 ) -evaluate ($x_26 = $spacing * -0.832941 ) -evaluate($y_26 = $spacing * 0.509272 ) -evaluate($z_26 = $spacing * -0.216452 ) -evaluate ($x_27 = $spacing * 0.698057 ) -evaluate($y_27 = $spacing * 0.573071 ) -evaluate($z_27 = $spacing * -0.429309 ) -evaluate ($x_28 = $spacing * -0.202275 ) -evaluate($y_28 = $spacing * 0.736259 ) -evaluate($z_28 = $spacing * 0.645761 ) -evaluate ($x_29 = $spacing * 0.126139 ) -evaluate($y_29 = $spacing * 0.918744 ) -evaluate($z_29 = $spacing * -0.374163 ) -evaluate ($x_30 = $spacing * 0.264760 ) -evaluate($y_30 = $spacing * 0.933294 ) -evaluate($z_30 = $spacing * 0.242622 ) -evaluate ($x_31 = $spacing * -0.389299 ) -evaluate($y_31 = $spacing * 0.921111 ) -evaluate($z_31 = $spacing * 0.000239 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_32 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_32 deleted file mode 100644 index a685eaa74..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_32 +++ /dev/null @@ -1,96 +0,0 @@ -evaluate ($x_1 = $spacing * 0.346982 ) -evaluate($y_1 = $spacing * -0.937755 ) -evaluate($z_1 = $spacing * -0.014818 ) -evaluate ($x_2 = $spacing * -0.200178 ) -evaluate($y_2 = $spacing * -0.937746 ) -evaluate($z_2 = $spacing * 0.283834 ) -evaluate ($x_3 = $spacing * 0.052674 ) -evaluate($y_3 = $spacing * -0.830957 ) -evaluate($z_3 = $spacing * -0.553838 ) -evaluate ($x_4 = $spacing * 0.338038 ) -evaluate($y_4 = $spacing * -0.708748 ) -evaluate($z_4 = $spacing * 0.619198 ) -evaluate ($x_5 = $spacing * -0.494496 ) -evaluate($y_5 = $spacing * -0.830868 ) -evaluate($z_5 = $spacing * -0.255211 ) -evaluate ($x_6 = $spacing * 0.669252 ) -evaluate($y_6 = $spacing * -0.568823 ) -evaluate($z_6 = $spacing * -0.478060 ) -evaluate ($x_7 = $spacing * -0.293660 ) -evaluate($y_7 = $spacing * -0.543045 ) -evaluate($z_7 = $spacing * 0.786680 ) -evaluate ($x_8 = $spacing * -0.432844 ) -evaluate($y_8 = $spacing * -0.428871 ) -evaluate($z_8 = $spacing * -0.792916 ) -evaluate ($x_9 = $spacing * 0.820532 ) -evaluate($y_9 = $spacing * -0.543045 ) -evaluate($z_9 = $spacing * 0.178407 ) -evaluate ($x_10 = $spacing * -0.764093 ) -evaluate($y_10 = $spacing * -0.568788 ) -evaluate($z_10 = $spacing * 0.304370 ) -evaluate ($x_11 = $spacing * 0.221296 ) -evaluate($y_11 = $spacing * -0.325566 ) -evaluate($z_11 = $spacing * -0.919258 ) -evaluate ($x_12 = $spacing * 0.163305 ) -evaluate($y_12 = $spacing * -0.162227 ) -evaluate($z_12 = $spacing * 0.973146 ) -evaluate ($x_13 = $spacing * -0.892943 ) -evaluate($y_13 = $spacing * -0.325394 ) -evaluate($z_13 = $spacing * -0.311081 ) -evaluate ($x_14 = $spacing * 0.983168 ) -evaluate($y_14 = $spacing * -0.055340 ) -evaluate($z_14 = $spacing * -0.174120 ) -evaluate ($x_15 = $spacing * -0.678196 ) -evaluate($y_15 = $spacing * -0.055389 ) -evaluate($z_15 = $spacing * 0.732790 ) -evaluate ($x_16 = $spacing * -0.163129 ) -evaluate($y_16 = $spacing * 0.162168 ) -evaluate($z_16 = $spacing * -0.973186 ) -evaluate ($x_17 = $spacing * 0.730346 ) -evaluate($y_17 = $spacing * -0.162168 ) -evaluate($z_17 = $spacing * 0.663548 ) -evaluate ($x_18 = $spacing * -0.983164 ) -evaluate($y_18 = $spacing * 0.055389 ) -evaluate($z_18 = $spacing * 0.174129 ) -evaluate ($x_19 = $spacing * 0.678192 ) -evaluate($y_19 = $spacing * 0.055340 ) -evaluate($z_19 = $spacing * -0.732798 ) -evaluate ($x_20 = $spacing * -0.221279 ) -evaluate($y_20 = $spacing * 0.325394 ) -evaluate($z_20 = $spacing * 0.919323 ) -evaluate ($x_21 = $spacing * -0.730218 ) -evaluate($y_21 = $spacing * 0.162227 ) -evaluate($z_21 = $spacing * -0.663675 ) -evaluate ($x_22 = $spacing * 0.892898 ) -evaluate($y_22 = $spacing * 0.325566 ) -evaluate($z_22 = $spacing * 0.311032 ) -evaluate ($x_23 = $spacing * -0.669265 ) -evaluate($y_23 = $spacing * 0.568788 ) -evaluate($z_23 = $spacing * 0.478085 ) -evaluate ($x_24 = $spacing * 0.293712 ) -evaluate($y_24 = $spacing * 0.543045 ) -evaluate($z_24 = $spacing * -0.786661 ) -evaluate ($x_25 = $spacing * 0.432845 ) -evaluate($y_25 = $spacing * 0.428871 ) -evaluate($z_25 = $spacing * 0.792916 ) -evaluate ($x_26 = $spacing * -0.820521 ) -evaluate($y_26 = $spacing * 0.543045 ) -evaluate($z_26 = $spacing * -0.178461 ) -evaluate ($x_27 = $spacing * 0.764066 ) -evaluate($y_27 = $spacing * 0.568823 ) -evaluate($z_27 = $spacing * -0.304373 ) -evaluate ($x_28 = $spacing * -0.052777 ) -evaluate($y_28 = $spacing * 0.830868 ) -evaluate($z_28 = $spacing * 0.553961 ) -evaluate ($x_29 = $spacing * -0.338000 ) -evaluate($y_29 = $spacing * 0.708748 ) -evaluate($z_29 = $spacing * -0.619219 ) -evaluate ($x_30 = $spacing * 0.494336 ) -evaluate($y_30 = $spacing * 0.830957 ) -evaluate($z_30 = $spacing * 0.255231 ) -evaluate ($x_31 = $spacing * -0.347004 ) -evaluate($y_31 = $spacing * 0.937746 ) -evaluate($z_31 = $spacing * 0.014867 ) -evaluate ($x_32 = $spacing * 0.200125 ) -evaluate($y_32 = $spacing * 0.937755 ) -evaluate($z_32 = $spacing * -0.283842 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_33 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_33 deleted file mode 100644 index f82429c87..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_33 +++ /dev/null @@ -1,99 +0,0 @@ -evaluate ($x_1 = $spacing * 0.380780 ) -evaluate($y_1 = $spacing * -0.924063 ) -evaluate($z_1 = $spacing * 0.033372 ) -evaluate ($x_2 = $spacing * -0.201792 ) -evaluate($y_2 = $spacing * -0.941484 ) -evaluate($z_2 = $spacing * 0.269977 ) -evaluate ($x_3 = $spacing * -0.056690 ) -evaluate($y_3 = $spacing * -0.906534 ) -evaluate($z_3 = $spacing * -0.418309 ) -evaluate ($x_4 = $spacing * 0.363484 ) -evaluate($y_4 = $spacing * -0.710202 ) -evaluate($z_4 = $spacing * 0.602903 ) -evaluate ($x_5 = $spacing * -0.627331 ) -evaluate($y_5 = $spacing * -0.748186 ) -evaluate($z_5 = $spacing * -0.216038 ) -evaluate ($x_6 = $spacing * 0.631864 ) -evaluate($y_6 = $spacing * -0.642822 ) -evaluate($z_6 = $spacing * -0.433044 ) -evaluate ($x_7 = $spacing * -0.254324 ) -evaluate($y_7 = $spacing * -0.543042 ) -evaluate($z_7 = $spacing * 0.800266 ) -evaluate ($x_8 = $spacing * -0.412816 ) -evaluate($y_8 = $spacing * -0.461476 ) -evaluate($z_8 = $spacing * -0.785253 ) -evaluate ($x_9 = $spacing * 0.846053 ) -evaluate($y_9 = $spacing * -0.482882 ) -evaluate($z_9 = $spacing * 0.225875 ) -evaluate ($x_10 = $spacing * -0.724868 ) -evaluate($y_10 = $spacing * -0.582037 ) -evaluate($z_10 = $spacing * 0.368509 ) -evaluate ($x_11 = $spacing * 0.213070 ) -evaluate($y_11 = $spacing * -0.496366 ) -evaluate($z_11 = $spacing * -0.841559 ) -evaluate ($x_12 = $spacing * 0.300437 ) -evaluate($y_12 = $spacing * -0.213506 ) -evaluate($z_12 = $spacing * 0.929598 ) -evaluate ($x_13 = $spacing * -0.876045 ) -evaluate($y_13 = $spacing * -0.212524 ) -evaluate($z_13 = $spacing * -0.432872 ) -evaluate ($x_14 = $spacing * 0.931649 ) -evaluate($y_14 = $spacing * -0.132049 ) -evaluate($z_14 = $spacing * -0.338517 ) -evaluate ($x_15 = $spacing * -0.697304 ) -evaluate($y_15 = $spacing * -0.032475 ) -evaluate($z_15 = $spacing * 0.716039 ) -evaluate ($x_16 = $spacing * -0.037308 ) -evaluate($y_16 = $spacing * 0.070799 ) -evaluate($z_16 = $spacing * -0.996793 ) -evaluate ($x_17 = $spacing * 0.764646 ) -evaluate($y_17 = $spacing * 0.000002 ) -evaluate($z_17 = $spacing * 0.644450 ) -evaluate ($x_18 = $spacing * -0.988709 ) -evaluate($y_18 = $spacing * -0.070799 ) -evaluate($z_18 = $spacing * 0.132069 ) -evaluate ($x_19 = $spacing * 0.587592 ) -evaluate($y_19 = $spacing * 0.032470 ) -evaluate($z_19 = $spacing * -0.808506 ) -evaluate ($x_20 = $spacing * -0.175817 ) -evaluate($y_20 = $spacing * 0.132047 ) -evaluate($z_20 = $spacing * 0.975526 ) -evaluate ($x_21 = $spacing * -0.574997 ) -evaluate($y_21 = $spacing * 0.212521 ) -evaluate($z_21 = $spacing * -0.790072 ) -evaluate ($x_22 = $spacing * 0.967051 ) -evaluate($y_22 = $spacing * 0.213517 ) -evaluate($z_22 = $spacing * 0.138645 ) -evaluate ($x_23 = $spacing * -0.793312 ) -evaluate($y_23 = $spacing * 0.496366 ) -evaluate($z_23 = $spacing * 0.352529 ) -evaluate ($x_24 = $spacing * 0.240406 ) -evaluate($y_24 = $spacing * 0.582042 ) -evaluate($z_24 = $spacing * -0.776809 ) -evaluate ($x_25 = $spacing * 0.365914 ) -evaluate($y_25 = $spacing * 0.482874 ) -evaluate($z_25 = $spacing * 0.795575 ) -evaluate ($x_26 = $spacing * -0.843829 ) -evaluate($y_26 = $spacing * 0.461477 ) -evaluate($z_26 = $spacing * -0.273845 ) -evaluate ($x_27 = $spacing * 0.745628 ) -evaluate($y_27 = $spacing * 0.543042 ) -evaluate($z_27 = $spacing * -0.386192 ) -evaluate ($x_28 = $spacing * -0.319761 ) -evaluate($y_28 = $spacing * 0.642827 ) -evaluate($z_28 = $spacing * 0.696079 ) -evaluate ($x_29 = $spacing * -0.319167 ) -evaluate($y_29 = $spacing * 0.748188 ) -evaluate($z_29 = $spacing * -0.581677 ) -evaluate ($x_30 = $spacing * 0.655766 ) -evaluate($y_30 = $spacing * 0.710195 ) -evaluate($z_30 = $spacing * 0.256111 ) -evaluate ($x_31 = $spacing * -0.421866 ) -evaluate($y_31 = $spacing * 0.906534 ) -evaluate($z_31 = $spacing * 0.014983 ) -evaluate ($x_32 = $spacing * 0.231896 ) -evaluate($y_32 = $spacing * 0.941483 ) -evaluate($z_32 = $spacing * -0.244610 ) -evaluate ($x_33 = $spacing * 0.097376 ) -evaluate($y_33 = $spacing * 0.924064 ) -evaluate($z_33 = $spacing * 0.369628 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_34 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_34 deleted file mode 100644 index ca5f072c9..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_34 +++ /dev/null @@ -1,102 +0,0 @@ -evaluate ($x_1 = $spacing * 0.490913 ) -evaluate($y_1 = $spacing * -0.871208 ) -evaluate($z_1 = $spacing * 0.001132 ) -evaluate ($x_2 = $spacing * -0.104394 ) -evaluate($y_2 = $spacing * -0.985971 ) -evaluate($z_2 = $spacing * 0.130242 ) -evaluate ($x_3 = $spacing * 0.008482 ) -evaluate($y_3 = $spacing * -0.885782 ) -evaluate($z_3 = $spacing * -0.464024 ) -evaluate ($x_4 = $spacing * 0.332888 ) -evaluate($y_4 = $spacing * -0.743926 ) -evaluate($z_4 = $spacing * 0.579448 ) -evaluate ($x_5 = $spacing * -0.597734 ) -evaluate($y_5 = $spacing * -0.775881 ) -evaluate($z_5 = $spacing * -0.201798 ) -evaluate ($x_6 = $spacing * 0.679368 ) -evaluate($y_6 = $spacing * -0.577388 ) -evaluate($z_6 = $spacing * -0.452859 ) -evaluate ($x_7 = $spacing * -0.402671 ) -evaluate($y_7 = $spacing * -0.732938 ) -evaluate($z_7 = $spacing * 0.548323 ) -evaluate ($x_8 = $spacing * -0.446710 ) -evaluate($y_8 = $spacing * -0.498734 ) -evaluate($z_8 = $spacing * -0.742775 ) -evaluate ($x_9 = $spacing * 0.851203 ) -evaluate($y_9 = $spacing * -0.438695 ) -evaluate($z_9 = $spacing * 0.288098 ) -evaluate ($x_10 = $spacing * -0.860392 ) -evaluate($y_10 = $spacing * -0.442451 ) -evaluate($z_10 = $spacing * 0.252907 ) -evaluate ($x_11 = $spacing * 0.208774 ) -evaluate($y_11 = $spacing * -0.480834 ) -evaluate($z_11 = $spacing * -0.851594 ) -evaluate ($x_12 = $spacing * -0.020634 ) -evaluate($y_12 = $spacing * -0.402402 ) -evaluate($z_12 = $spacing * 0.915231 ) -evaluate ($x_13 = $spacing * -0.924209 ) -evaluate($y_13 = $spacing * -0.215863 ) -evaluate($z_13 = $spacing * -0.315025 ) -evaluate ($x_14 = $spacing * 0.972887 ) -evaluate($y_14 = $spacing * -0.090385 ) -evaluate($z_14 = $spacing * -0.212888 ) -evaluate ($x_15 = $spacing * -0.608672 ) -evaluate($y_15 = $spacing * -0.175876 ) -evaluate($z_15 = $spacing * 0.773683 ) -evaluate ($x_16 = $spacing * -0.050121 ) -evaluate($y_16 = $spacing * 0.020671 ) -evaluate($z_16 = $spacing * -0.998529 ) -evaluate ($x_17 = $spacing * 0.587984 ) -evaluate($y_17 = $spacing * -0.171780 ) -evaluate($z_17 = $spacing * 0.790422 ) -evaluate ($x_18 = $spacing * -0.948851 ) -evaluate($y_18 = $spacing * 0.171780 ) -evaluate($z_18 = $spacing * 0.264901 ) -evaluate ($x_19 = $spacing * 0.651029 ) -evaluate($y_19 = $spacing * -0.020671 ) -evaluate($z_19 = $spacing * -0.758771 ) -evaluate ($x_20 = $spacing * 0.007502 ) -evaluate($y_20 = $spacing * 0.175876 ) -evaluate($z_20 = $spacing * 0.984384 ) -evaluate ($x_21 = $spacing * -0.638835 ) -evaluate($y_21 = $spacing * 0.090385 ) -evaluate($z_21 = $spacing * -0.764016 ) -evaluate ($x_22 = $spacing * 0.923592 ) -evaluate($y_22 = $spacing * 0.215863 ) -evaluate($z_22 = $spacing * 0.316830 ) -evaluate ($x_23 = $spacing * -0.544085 ) -evaluate($y_23 = $spacing * 0.402402 ) -evaluate($z_23 = $spacing * 0.736237 ) -evaluate ($x_24 = $spacing * 0.356371 ) -evaluate($y_24 = $spacing * 0.480834 ) -evaluate($z_24 = $spacing * -0.801123 ) -evaluate ($x_25 = $spacing * 0.525390 ) -evaluate($y_25 = $spacing * 0.442451 ) -evaluate($z_25 = $spacing * 0.726775 ) -evaluate ($x_26 = $spacing * -0.849384 ) -evaluate($y_26 = $spacing * 0.438695 ) -evaluate($z_26 = $spacing * -0.293417 ) -evaluate ($x_27 = $spacing * 0.807982 ) -evaluate($y_27 = $spacing * 0.498734 ) -evaluate($z_27 = $spacing * -0.313733 ) -evaluate ($x_28 = $spacing * -0.017379 ) -evaluate($y_28 = $spacing * 0.732938 ) -evaluate($z_28 = $spacing * 0.680074 ) -evaluate ($x_29 = $spacing * -0.259837 ) -evaluate($y_29 = $spacing * 0.577388 ) -evaluate($z_29 = $spacing * -0.774020 ) -evaluate ($x_30 = $spacing * 0.596144 ) -evaluate($y_30 = $spacing * 0.775881 ) -evaluate($z_30 = $spacing * 0.206448 ) -evaluate ($x_31 = $spacing * -0.617987 ) -evaluate($y_31 = $spacing * 0.743926 ) -evaluate($z_31 = $spacing * 0.254297 ) -evaluate ($x_32 = $spacing * 0.277417 ) -evaluate($y_32 = $spacing * 0.885782 ) -evaluate($z_32 = $spacing * -0.372062 ) -evaluate ($x_33 = $spacing * 0.002789 ) -evaluate($y_33 = $spacing * 0.985971 ) -evaluate($z_33 = $spacing * 0.166893 ) -evaluate ($x_34 = $spacing * -0.388821 ) -evaluate($y_34 = $spacing * 0.871208 ) -evaluate($z_34 = $spacing * -0.299693 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_35 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_35 deleted file mode 100644 index 090a966c9..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_35 +++ /dev/null @@ -1,105 +0,0 @@ -evaluate ($x_1 = $spacing * 0.404917 ) -evaluate($y_1 = $spacing * -0.913296 ) -evaluate($z_1 = $spacing * 0.043963 ) -evaluate ($x_2 = $spacing * -0.180168 ) -evaluate($y_2 = $spacing * -0.958849 ) -evaluate($z_2 = $spacing * 0.219425 ) -evaluate ($x_3 = $spacing * 0.073375 ) -evaluate($y_3 = $spacing * -0.865433 ) -evaluate($z_3 = $spacing * -0.495623 ) -evaluate ($x_4 = $spacing * 0.198720 ) -evaluate($y_4 = $spacing * -0.724709 ) -evaluate($z_4 = $spacing * 0.659778 ) -evaluate ($x_5 = $spacing * -0.464151 ) -evaluate($y_5 = $spacing * -0.844733 ) -evaluate($z_5 = $spacing * -0.266440 ) -evaluate ($x_6 = $spacing * 0.638007 ) -evaluate($y_6 = $spacing * -0.630227 ) -evaluate($z_6 = $spacing * -0.442449 ) -evaluate ($x_7 = $spacing * -0.374259 ) -evaluate($y_7 = $spacing * -0.603026 ) -evaluate($z_7 = $spacing * 0.704479 ) -evaluate ($x_8 = $spacing * -0.372957 ) -evaluate($y_8 = $spacing * -0.471982 ) -evaluate($z_8 = $spacing * -0.798834 ) -evaluate ($x_9 = $spacing * 0.724008 ) -evaluate($y_9 = $spacing * -0.549988 ) -evaluate($z_9 = $spacing * 0.416323 ) -evaluate ($x_10 = $spacing * -0.778264 ) -evaluate($y_10 = $spacing * -0.580396 ) -evaluate($z_10 = $spacing * 0.239680 ) -evaluate ($x_11 = $spacing * 0.245584 ) -evaluate($y_11 = $spacing * -0.393767 ) -evaluate($z_11 = $spacing * -0.885797 ) -evaluate ($x_12 = $spacing * 0.408965 ) -evaluate($y_12 = $spacing * -0.208767 ) -evaluate($z_12 = $spacing * 0.888349 ) -evaluate ($x_13 = $spacing * -0.834919 ) -evaluate($y_13 = $spacing * -0.404862 ) -evaluate($z_13 = $spacing * -0.372822 ) -evaluate ($x_14 = $spacing * 0.953069 ) -evaluate($y_14 = $spacing * -0.298881 ) -evaluate($z_14 = $spacing * -0.048273 ) -evaluate ($x_15 = $spacing * -0.727161 ) -evaluate($y_15 = $spacing * -0.112176 ) -evaluate($z_15 = $spacing * 0.677240 ) -evaluate ($x_16 = $spacing * -0.246458 ) -evaluate($y_16 = $spacing * 0.090753 ) -evaluate($z_16 = $spacing * -0.964895 ) -evaluate ($x_17 = $spacing * 0.837190 ) -evaluate($y_17 = $spacing * 0.057837 ) -evaluate($z_17 = $spacing * 0.543845 ) -evaluate ($x_18 = $spacing * -0.999146 ) -evaluate($y_18 = $spacing * -0.000002 ) -evaluate($z_18 = $spacing * 0.041309 ) -evaluate ($x_19 = $spacing * 0.789434 ) -evaluate($y_19 = $spacing * -0.057842 ) -evaluate($z_19 = $spacing * -0.611105 ) -evaluate ($x_20 = $spacing * -0.165966 ) -evaluate($y_20 = $spacing * -0.090763 ) -evaluate($z_20 = $spacing * 0.981946 ) -evaluate ($x_21 = $spacing * -0.780608 ) -evaluate($y_21 = $spacing * 0.112149 ) -evaluate($z_21 = $spacing * -0.614877 ) -evaluate ($x_22 = $spacing * 0.953799 ) -evaluate($y_22 = $spacing * 0.298883 ) -evaluate($z_22 = $spacing * -0.030594 ) -evaluate ($x_23 = $spacing * -0.801277 ) -evaluate($y_23 = $spacing * 0.404890 ) -evaluate($z_23 = $spacing * 0.440477 ) -evaluate ($x_24 = $spacing * 0.334213 ) -evaluate($y_24 = $spacing * 0.208753 ) -evaluate($z_24 = $spacing * -0.919089 ) -evaluate ($x_25 = $spacing * 0.317885 ) -evaluate($y_25 = $spacing * 0.393778 ) -evaluate($z_25 = $spacing * 0.862490 ) -evaluate ($x_26 = $spacing * -0.795397 ) -evaluate($y_26 = $spacing * 0.580399 ) -evaluate($z_26 = $spacing * -0.174589 ) -evaluate ($x_27 = $spacing * 0.687174 ) -evaluate($y_27 = $spacing * 0.549985 ) -evaluate($z_27 = $spacing * -0.474667 ) -evaluate ($x_28 = $spacing * -0.305733 ) -evaluate($y_28 = $spacing * 0.471988 ) -evaluate($z_28 = $spacing * 0.826895 ) -evaluate ($x_29 = $spacing * -0.431124 ) -evaluate($y_29 = $spacing * 0.603046 ) -evaluate($z_29 = $spacing * -0.671168 ) -evaluate ($x_30 = $spacing * 0.672352 ) -evaluate($y_30 = $spacing * 0.630233 ) -evaluate($z_30 = $spacing * 0.388264 ) -evaluate ($x_31 = $spacing * -0.440588 ) -evaluate($y_31 = $spacing * 0.844719 ) -evaluate($z_31 = $spacing * 0.303860 ) -evaluate ($x_32 = $spacing * 0.143543 ) -evaluate($y_32 = $spacing * 0.724717 ) -evaluate($z_32 = $spacing * -0.673929 ) -evaluate ($x_33 = $spacing * 0.114057 ) -evaluate($y_33 = $spacing * 0.865428 ) -evaluate($z_33 = $spacing * 0.487879 ) -evaluate ($x_34 = $spacing * -0.197669 ) -evaluate($y_34 = $spacing * 0.958845 ) -evaluate($z_34 = $spacing * -0.203820 ) -evaluate ($x_35 = $spacing * 0.399908 ) -evaluate($y_35 = $spacing * 0.913295 ) -evaluate($z_35 = $spacing * -0.077243 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_36 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_36 deleted file mode 100644 index 1054615c4..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_36 +++ /dev/null @@ -1,108 +0,0 @@ -evaluate ($x_1 = $spacing * 0.418255 ) -evaluate($y_1 = $spacing * -0.908294 ) -evaluate($z_1 = $spacing * -0.008031 ) -evaluate ($x_2 = $spacing * -0.121863 ) -evaluate($y_2 = $spacing * -0.955072 ) -evaluate($z_2 = $spacing * 0.270160 ) -evaluate ($x_3 = $spacing * -0.031870 ) -evaluate($y_3 = $spacing * -0.916547 ) -evaluate($z_3 = $spacing * -0.398655 ) -evaluate ($x_4 = $spacing * 0.363410 ) -evaluate($y_4 = $spacing * -0.735199 ) -evaluate($z_4 = $spacing * 0.572202 ) -evaluate ($x_5 = $spacing * -0.557815 ) -evaluate($y_5 = $spacing * -0.824260 ) -evaluate($z_5 = $spacing * -0.097148 ) -evaluate ($x_6 = $spacing * 0.656916 ) -evaluate($y_6 = $spacing * -0.617250 ) -evaluate($z_6 = $spacing * -0.432970 ) -evaluate ($x_7 = $spacing * -0.434830 ) -evaluate($y_7 = $spacing * -0.643492 ) -evaluate($z_7 = $spacing * 0.629953 ) -evaluate ($x_8 = $spacing * -0.412750 ) -evaluate($y_8 = $spacing * -0.549556 ) -evaluate($z_8 = $spacing * -0.726379 ) -evaluate ($x_9 = $spacing * 0.836536 ) -evaluate($y_9 = $spacing * -0.503901 ) -evaluate($z_9 = $spacing * 0.215153 ) -evaluate ($x_10 = $spacing * -0.854637 ) -evaluate($y_10 = $spacing * -0.436224 ) -evaluate($z_10 = $spacing * 0.281610 ) -evaluate ($x_11 = $spacing * 0.193234 ) -evaluate($y_11 = $spacing * -0.542901 ) -evaluate($z_11 = $spacing * -0.817263 ) -evaluate ($x_12 = $spacing * 0.059247 ) -evaluate($y_12 = $spacing * -0.397427 ) -evaluate($z_12 = $spacing * 0.915719 ) -evaluate ($x_13 = $spacing * -0.850303 ) -evaluate($y_13 = $spacing * -0.383247 ) -evaluate($z_13 = $spacing * -0.360704 ) -evaluate ($x_14 = $spacing * 0.953626 ) -evaluate($y_14 = $spacing * -0.112688 ) -evaluate($z_14 = $spacing * -0.279104 ) -evaluate ($x_15 = $spacing * -0.460250 ) -evaluate($y_15 = $spacing * -0.093207 ) -evaluate($z_15 = $spacing * 0.882883 ) -evaluate ($x_16 = $spacing * -0.102782 ) -evaluate($y_16 = $spacing * -0.047964 ) -evaluate($z_16 = $spacing * -0.993547 ) -evaluate ($x_17 = $spacing * 0.632714 ) -evaluate($y_17 = $spacing * -0.199778 ) -evaluate($z_17 = $spacing * 0.748172 ) -evaluate ($x_18 = $spacing * -0.990342 ) -evaluate($y_18 = $spacing * 0.100985 ) -evaluate($z_18 = $spacing * -0.094996 ) -evaluate ($x_19 = $spacing * 0.602788 ) -evaluate($y_19 = $spacing * -0.100985 ) -evaluate($z_19 = $spacing * -0.791485 ) -evaluate ($x_20 = $spacing * 0.119544 ) -evaluate($y_20 = $spacing * 0.199778 ) -evaluate($z_20 = $spacing * 0.972521 ) -evaluate ($x_21 = $spacing * -0.659531 ) -evaluate($y_21 = $spacing * 0.047964 ) -evaluate($z_21 = $spacing * -0.750146 ) -evaluate ($x_22 = $spacing * 0.960640 ) -evaluate($y_22 = $spacing * 0.093207 ) -evaluate($z_22 = $spacing * 0.261694 ) -evaluate ($x_23 = $spacing * -0.852468 ) -evaluate($y_23 = $spacing * 0.112688 ) -evaluate($z_23 = $spacing * 0.510490 ) -evaluate ($x_24 = $spacing * 0.312643 ) -evaluate($y_24 = $spacing * 0.383247 ) -evaluate($z_24 = $spacing * -0.869124 ) -evaluate ($x_25 = $spacing * 0.631964 ) -evaluate($y_25 = $spacing * 0.397427 ) -evaluate($z_25 = $spacing * 0.665337 ) -evaluate ($x_26 = $spacing * -0.731146 ) -evaluate($y_26 = $spacing * 0.542901 ) -evaluate($z_26 = $spacing * -0.413140 ) -evaluate ($x_27 = $spacing * 0.787086 ) -evaluate($y_27 = $spacing * 0.436224 ) -evaluate($z_27 = $spacing * -0.436124 ) -evaluate ($x_28 = $spacing * -0.410138 ) -evaluate($y_28 = $spacing * 0.503901 ) -evaluate($z_28 = $spacing * 0.760178 ) -evaluate ($x_29 = $spacing * -0.252919 ) -evaluate($y_29 = $spacing * 0.549556 ) -evaluate($z_29 = $spacing * -0.796254 ) -evaluate ($x_30 = $spacing * 0.757711 ) -evaluate($y_30 = $spacing * 0.643492 ) -evaluate($z_30 = $spacing * 0.108594 ) -evaluate ($x_31 = $spacing * -0.763926 ) -evaluate($y_31 = $spacing * 0.617250 ) -evaluate($z_31 = $spacing * 0.188198 ) -evaluate ($x_32 = $spacing * 0.307488 ) -evaluate($y_32 = $spacing * 0.824260 ) -evaluate($z_32 = $spacing * -0.475443 ) -evaluate ($x_33 = $spacing * 0.173250 ) -evaluate($y_33 = $spacing * 0.735199 ) -evaluate($z_33 = $spacing * 0.655337 ) -evaluate ($x_34 = $spacing * -0.270996 ) -evaluate($y_34 = $spacing * 0.916547 ) -evaluate($z_34 = $spacing * -0.294113 ) -evaluate ($x_35 = $spacing * 0.281069 ) -evaluate($y_35 = $spacing * 0.955072 ) -evaluate($z_35 = $spacing * 0.094004 ) -evaluate ($x_36 = $spacing * -0.289924 ) -evaluate($y_36 = $spacing * 0.908294 ) -evaluate($z_36 = $spacing * 0.301573 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_37 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_37 deleted file mode 100644 index 0c746b09e..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_37 +++ /dev/null @@ -1,111 +0,0 @@ -evaluate ($x_1 = $spacing * 0.441877 ) -evaluate($y_1 = $spacing * -0.895694 ) -evaluate($z_1 = $spacing * -0.049763 ) -evaluate ($x_2 = $spacing * -0.093268 ) -evaluate($y_2 = $spacing * -0.985893 ) -evaluate($z_2 = $spacing * 0.138979 ) -evaluate ($x_3 = $spacing * 0.032226 ) -evaluate($y_3 = $spacing * -0.858275 ) -evaluate($z_3 = $spacing * -0.512177 ) -evaluate ($x_4 = $spacing * 0.361917 ) -evaluate($y_4 = $spacing * -0.733371 ) -evaluate($z_4 = $spacing * 0.575486 ) -evaluate ($x_5 = $spacing * -0.516443 ) -evaluate($y_5 = $spacing * -0.819463 ) -evaluate($z_5 = $spacing * -0.248529 ) -evaluate ($x_6 = $spacing * 0.604267 ) -evaluate($y_6 = $spacing * -0.598121 ) -evaluate($z_6 = $spacing * -0.526415 ) -evaluate ($x_7 = $spacing * -0.217068 ) -evaluate($y_7 = $spacing * -0.721544 ) -evaluate($z_7 = $spacing * 0.657462 ) -evaluate ($x_8 = $spacing * -0.447417 ) -evaluate($y_8 = $spacing * -0.513280 ) -evaluate($z_8 = $spacing * -0.732368 ) -evaluate ($x_9 = $spacing * 0.800446 ) -evaluate($y_9 = $spacing * -0.548660 ) -evaluate($z_9 = $spacing * 0.241369 ) -evaluate ($x_10 = $spacing * -0.679494 ) -evaluate($y_10 = $spacing * -0.680027 ) -evaluate($z_10 = $spacing * 0.275412 ) -evaluate ($x_11 = $spacing * 0.188556 ) -evaluate($y_11 = $spacing * -0.397866 ) -evaluate($z_11 = $spacing * -0.897858 ) -evaluate ($x_12 = $spacing * 0.088841 ) -evaluate($y_12 = $spacing * -0.295100 ) -evaluate($z_12 = $spacing * 0.951327 ) -evaluate ($x_13 = $spacing * -0.883653 ) -evaluate($y_13 = $spacing * -0.329168 ) -evaluate($z_13 = $spacing * -0.332875 ) -evaluate ($x_14 = $spacing * 0.946653 ) -evaluate($y_14 = $spacing * -0.224185 ) -evaluate($z_14 = $spacing * -0.231493 ) -evaluate ($x_15 = $spacing * -0.584935 ) -evaluate($y_15 = $spacing * -0.275756 ) -evaluate($z_15 = $spacing * 0.762765 ) -evaluate ($x_16 = $spacing * -0.306763 ) -evaluate($y_16 = $spacing * -0.027586 ) -evaluate($z_16 = $spacing * -0.951386 ) -evaluate ($x_17 = $spacing * 0.630993 ) -evaluate($y_17 = $spacing * -0.172092 ) -evaluate($z_17 = $spacing * 0.756460 ) -evaluate ($x_18 = $spacing * -0.953276 ) -evaluate($y_18 = $spacing * -0.178557 ) -evaluate($z_18 = $spacing * 0.243686 ) -evaluate ($x_19 = $spacing * 0.708832 ) -evaluate($y_19 = $spacing * -0.000004 ) -evaluate($z_19 = $spacing * -0.705377 ) -evaluate ($x_20 = $spacing * -0.248332 ) -evaluate($y_20 = $spacing * 0.178556 ) -evaluate($z_20 = $spacing * 0.952076 ) -evaluate ($x_21 = $spacing * -0.753372 ) -evaluate($y_21 = $spacing * 0.172094 ) -evaluate($z_21 = $spacing * -0.634677 ) -evaluate ($x_22 = $spacing * 0.949877 ) -evaluate($y_22 = $spacing * 0.027594 ) -evaluate($z_22 = $spacing * 0.311405 ) -evaluate ($x_23 = $spacing * -0.765610 ) -evaluate($y_23 = $spacing * 0.275755 ) -evaluate($z_23 = $spacing * 0.581206 ) -evaluate ($x_24 = $spacing * 0.236098 ) -evaluate($y_24 = $spacing * 0.224185 ) -evaluate($z_24 = $spacing * -0.945515 ) -evaluate ($x_25 = $spacing * 0.328560 ) -evaluate($y_25 = $spacing * 0.329165 ) -evaluate($z_25 = $spacing * 0.885268 ) -evaluate ($x_26 = $spacing * -0.950881 ) -evaluate($y_26 = $spacing * 0.295103 ) -evaluate($z_26 = $spacing * -0.093481 ) -evaluate ($x_27 = $spacing * 0.898767 ) -evaluate($y_27 = $spacing * 0.397867 ) -evaluate($z_27 = $spacing * -0.184173 ) -evaluate ($x_28 = $spacing * -0.278722 ) -evaluate($y_28 = $spacing * 0.680028 ) -evaluate($z_28 = $spacing * 0.678142 ) -evaluate ($x_29 = $spacing * -0.237460 ) -evaluate($y_29 = $spacing * 0.548653 ) -evaluate($z_29 = $spacing * -0.801619 ) -evaluate ($x_30 = $spacing * 0.730181 ) -evaluate($y_30 = $spacing * 0.513274 ) -evaluate($z_30 = $spacing * 0.450983 ) -evaluate ($x_31 = $spacing * -0.658513 ) -evaluate($y_31 = $spacing * 0.721544 ) -evaluate($z_31 = $spacing * 0.213856 ) -evaluate ($x_32 = $spacing * 0.529356 ) -evaluate($y_32 = $spacing * 0.598127 ) -evaluate($z_32 = $spacing * -0.601687 ) -evaluate ($x_33 = $spacing * 0.246001 ) -evaluate($y_33 = $spacing * 0.819465 ) -evaluate($z_33 = $spacing * 0.517650 ) -evaluate ($x_34 = $spacing * -0.573717 ) -evaluate($y_34 = $spacing * 0.733369 ) -evaluate($z_34 = $spacing * -0.364717 ) -evaluate ($x_35 = $spacing * 0.512328 ) -evaluate($y_35 = $spacing * 0.858275 ) -evaluate($z_35 = $spacing * -0.029732 ) -evaluate ($x_36 = $spacing * -0.139431 ) -evaluate($y_36 = $spacing * 0.985893 ) -evaluate($z_36 = $spacing * 0.092591 ) -evaluate ($x_37 = $spacing * 0.051924 ) -evaluate($y_37 = $spacing * 0.895695 ) -evaluate($z_37 = $spacing * -0.441627 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_38 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_38 deleted file mode 100644 index 79139986c..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_38 +++ /dev/null @@ -1,114 +0,0 @@ -evaluate ($x_1 = $spacing * 0.327993 ) -evaluate($y_1 = $spacing * -0.938963 ) -evaluate($z_1 = $spacing * 0.103775 ) -evaluate ($x_2 = $spacing * -0.240019 ) -evaluate($y_2 = $spacing * -0.954811 ) -evaluate($z_2 = $spacing * 0.175291 ) -evaluate ($x_3 = $spacing * -0.014305 ) -evaluate($y_3 = $spacing * -0.916111 ) -evaluate($z_3 = $spacing * -0.400670 ) -evaluate ($x_4 = $spacing * 0.424742 ) -evaluate($y_4 = $spacing * -0.672475 ) -evaluate($z_4 = $spacing * 0.606112 ) -evaluate ($x_5 = $spacing * -0.623961 ) -evaluate($y_5 = $spacing * -0.754130 ) -evaluate($z_5 = $spacing * -0.204844 ) -evaluate ($x_6 = $spacing * 0.563442 ) -evaluate($y_6 = $spacing * -0.721423 ) -evaluate($z_6 = $spacing * -0.402593 ) -evaluate ($x_7 = $spacing * -0.159254 ) -evaluate($y_7 = $spacing * -0.707936 ) -evaluate($z_7 = $spacing * 0.688088 ) -evaluate ($x_8 = $spacing * -0.379861 ) -evaluate($y_8 = $spacing * -0.580636 ) -evaluate($z_8 = $spacing * -0.720116 ) -evaluate ($x_9 = $spacing * 0.809164 ) -evaluate($y_9 = $spacing * -0.561474 ) -evaluate($z_9 = $spacing * 0.173205 ) -evaluate ($x_10 = $spacing * -0.684516 ) -evaluate($y_10 = $spacing * -0.592770 ) -evaluate($z_10 = $spacing * 0.424337 ) -evaluate ($x_11 = $spacing * 0.165478 ) -evaluate($y_11 = $spacing * -0.496020 ) -evaluate($z_11 = $spacing * -0.852397 ) -evaluate ($x_12 = $spacing * 0.169805 ) -evaluate($y_12 = $spacing * -0.285906 ) -evaluate($z_12 = $spacing * 0.943093 ) -evaluate ($x_13 = $spacing * -0.789150 ) -evaluate($y_13 = $spacing * -0.235939 ) -evaluate($z_13 = $spacing * -0.567076 ) -evaluate ($x_14 = $spacing * 0.940691 ) -evaluate($y_14 = $spacing * -0.231602 ) -evaluate($z_14 = $spacing * -0.247913 ) -evaluate ($x_15 = $spacing * -0.492623 ) -evaluate($y_15 = $spacing * -0.210147 ) -evaluate($z_15 = $spacing * 0.844488 ) -evaluate ($x_16 = $spacing * -0.233997 ) -evaluate($y_16 = $spacing * -0.043632 ) -evaluate($z_16 = $spacing * -0.971258 ) -evaluate ($x_17 = $spacing * 0.775396 ) -evaluate($y_17 = $spacing * -0.161169 ) -evaluate($z_17 = $spacing * 0.610562 ) -evaluate ($x_18 = $spacing * -0.953249 ) -evaluate($y_18 = $spacing * -0.302012 ) -evaluate($z_18 = $spacing * 0.010261 ) -evaluate ($x_19 = $spacing * 0.629585 ) -evaluate($y_19 = $spacing * -0.218522 ) -evaluate($z_19 = $spacing * -0.745567 ) -evaluate ($x_20 = $spacing * -0.129199 ) -evaluate($y_20 = $spacing * 0.218522 ) -evaluate($z_20 = $spacing * 0.967241 ) -evaluate ($x_21 = $spacing * -0.632874 ) -evaluate($y_21 = $spacing * 0.302012 ) -evaluate($z_21 = $spacing * -0.712923 ) -evaluate ($x_22 = $spacing * 0.973193 ) -evaluate($y_22 = $spacing * 0.161169 ) -evaluate($z_22 = $spacing * 0.164073 ) -evaluate ($x_23 = $spacing * -0.876586 ) -evaluate($y_23 = $spacing * 0.043632 ) -evaluate($z_23 = $spacing * 0.479263 ) -evaluate ($x_24 = $spacing * 0.294489 ) -evaluate($y_24 = $spacing * 0.210147 ) -evaluate($z_24 = $spacing * -0.932263 ) -evaluate ($x_25 = $spacing * 0.448419 ) -evaluate($y_25 = $spacing * 0.231602 ) -evaluate($z_25 = $spacing * 0.863297 ) -evaluate ($x_26 = $spacing * -0.950226 ) -evaluate($y_26 = $spacing * 0.235939 ) -evaluate($z_26 = $spacing * -0.203478 ) -evaluate ($x_27 = $spacing * 0.812596 ) -evaluate($y_27 = $spacing * 0.285906 ) -evaluate($z_27 = $spacing * -0.507883 ) -evaluate ($x_28 = $spacing * -0.520150 ) -evaluate($y_28 = $spacing * 0.496020 ) -evaluate($z_28 = $spacing * 0.695275 ) -evaluate ($x_29 = $spacing * -0.145629 ) -evaluate($y_29 = $spacing * 0.592770 ) -evaluate($z_29 = $spacing * -0.792096 ) -evaluate ($x_30 = $spacing * 0.671951 ) -evaluate($y_30 = $spacing * 0.561474 ) -evaluate($z_30 = $spacing * 0.482938 ) -evaluate ($x_31 = $spacing * -0.788581 ) -evaluate($y_31 = $spacing * 0.580636 ) -evaluate($z_31 = $spacing * 0.202489 ) -evaluate ($x_32 = $spacing * 0.402635 ) -evaluate($y_32 = $spacing * 0.707936 ) -evaluate($z_32 = $spacing * -0.580268 ) -evaluate ($x_33 = $spacing * 0.080386 ) -evaluate($y_33 = $spacing * 0.721423 ) -evaluate($z_33 = $spacing * 0.687813 ) -evaluate ($x_34 = $spacing * -0.570949 ) -evaluate($y_34 = $spacing * 0.754130 ) -evaluate($z_34 = $spacing * -0.324509 ) -evaluate ($x_35 = $spacing * 0.734298 ) -evaluate($y_35 = $spacing * 0.672475 ) -evaluate($z_35 = $spacing * -0.092650 ) -evaluate ($x_36 = $spacing * -0.306369 ) -evaluate($y_36 = $spacing * 0.916111 ) -evaluate($z_36 = $spacing * 0.258609 ) -evaluate ($x_37 = $spacing * -0.031435 ) -evaluate($y_37 = $spacing * 0.954811 ) -evaluate($z_37 = $spacing * -0.295547 ) -evaluate ($x_38 = $spacing * 0.297235 ) -evaluate($y_38 = $spacing * 0.938963 ) -evaluate($z_38 = $spacing * 0.173205 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_39 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_39 deleted file mode 100644 index 057b3b72c..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_39 +++ /dev/null @@ -1,117 +0,0 @@ -evaluate ($x_1 = $spacing * 0.308403 ) -evaluate($y_1 = $spacing * -0.949536 ) -evaluate($z_1 = $spacing * -0.057183 ) -evaluate ($x_2 = $spacing * -0.224421 ) -evaluate($y_2 = $spacing * -0.955680 ) -evaluate($z_2 = $spacing * 0.190552 ) -evaluate ($x_3 = $spacing * -0.074797 ) -evaluate($y_3 = $spacing * -0.890135 ) -evaluate($z_3 = $spacing * -0.449516 ) -evaluate ($x_4 = $spacing * 0.241216 ) -evaluate($y_4 = $spacing * -0.820979 ) -evaluate($z_4 = $spacing * 0.517502 ) -evaluate ($x_5 = $spacing * -0.621343 ) -evaluate($y_5 = $spacing * -0.760894 ) -evaluate($z_5 = $spacing * -0.187012 ) -evaluate ($x_6 = $spacing * 0.616435 ) -evaluate($y_6 = $spacing * -0.667418 ) -evaluate($z_6 = $spacing * -0.417806 ) -evaluate ($x_7 = $spacing * -0.176700 ) -evaluate($y_7 = $spacing * -0.567379 ) -evaluate($z_7 = $spacing * 0.804275 ) -evaluate ($x_8 = $spacing * -0.420737 ) -evaluate($y_8 = $spacing * -0.539101 ) -evaluate($z_8 = $spacing * -0.729624 ) -evaluate ($x_9 = $spacing * 0.722675 ) -evaluate($y_9 = $spacing * -0.650583 ) -evaluate($z_9 = $spacing * 0.233416 ) -evaluate ($x_10 = $spacing * -0.630773 ) -evaluate($y_10 = $spacing * -0.646991 ) -evaluate($z_10 = $spacing * 0.428402 ) -evaluate ($x_11 = $spacing * 0.207436 ) -evaluate($y_11 = $spacing * -0.525644 ) -evaluate($z_11 = $spacing * -0.825027 ) -evaluate ($x_12 = $spacing * 0.405805 ) -evaluate($y_12 = $spacing * -0.379239 ) -evaluate($z_12 = $spacing * 0.831565 ) -evaluate ($x_13 = $spacing * -0.847460 ) -evaluate($y_13 = $spacing * -0.279462 ) -evaluate($z_13 = $spacing * -0.451345 ) -evaluate ($x_14 = $spacing * 0.961323 ) -evaluate($y_14 = $spacing * -0.250669 ) -evaluate($z_14 = $spacing * -0.114116 ) -evaluate ($x_15 = $spacing * -0.607487 ) -evaluate($y_15 = $spacing * -0.183910 ) -evaluate($z_15 = $spacing * 0.772746 ) -evaluate ($x_16 = $spacing * -0.215760 ) -evaluate($y_16 = $spacing * -0.083724 ) -evaluate($z_16 = $spacing * -0.972850 ) -evaluate ($x_17 = $spacing * 0.850790 ) -evaluate($y_17 = $spacing * -0.170053 ) -evaluate($z_17 = $spacing * 0.497231 ) -evaluate ($x_18 = $spacing * -0.946000 ) -evaluate($y_18 = $spacing * -0.302091 ) -evaluate($z_18 = $spacing * 0.117578 ) -evaluate ($x_19 = $spacing * 0.715361 ) -evaluate($y_19 = $spacing * -0.172985 ) -evaluate($z_19 = $spacing * -0.677004 ) -evaluate ($x_20 = $spacing * -0.046191 ) -evaluate($y_20 = $spacing * -0.000002 ) -evaluate($z_20 = $spacing * 0.998933 ) -evaluate ($x_21 = $spacing * -0.649844 ) -evaluate($y_21 = $spacing * 0.172988 ) -evaluate($z_21 = $spacing * -0.740120 ) -evaluate ($x_22 = $spacing * 0.931122 ) -evaluate($y_22 = $spacing * 0.302062 ) -evaluate($z_22 = $spacing * 0.204377 ) -evaluate ($x_23 = $spacing * -0.893021 ) -evaluate($y_23 = $spacing * 0.170039 ) -evaluate($z_23 = $spacing * 0.416655 ) -evaluate ($x_24 = $spacing * 0.304621 ) -evaluate($y_24 = $spacing * 0.083714 ) -evaluate($z_24 = $spacing * -0.948788 ) -evaluate ($x_25 = $spacing * 0.533553 ) -evaluate($y_25 = $spacing * 0.183997 ) -evaluate($z_25 = $spacing * 0.825510 ) -evaluate ($x_26 = $spacing * -0.946683 ) -evaluate($y_26 = $spacing * 0.250662 ) -evaluate($z_26 = $spacing * -0.202385 ) -evaluate ($x_27 = $spacing * 0.885491 ) -evaluate($y_27 = $spacing * 0.279477 ) -evaluate($z_27 = $spacing * -0.371212 ) -evaluate ($x_28 = $spacing * -0.480870 ) -evaluate($y_28 = $spacing * 0.379166 ) -evaluate($z_28 = $spacing * 0.790567 ) -evaluate ($x_29 = $spacing * -0.130413 ) -evaluate($y_29 = $spacing * 0.525642 ) -evaluate($z_29 = $spacing * -0.840650 ) -evaluate ($x_30 = $spacing * 0.588531 ) -evaluate($y_30 = $spacing * 0.646961 ) -evaluate($z_30 = $spacing * 0.484843 ) -evaluate ($x_31 = $spacing * -0.741094 ) -evaluate($y_31 = $spacing * 0.650625 ) -evaluate($z_31 = $spacing * 0.165732 ) -evaluate ($x_32 = $spacing * 0.486281 ) -evaluate($y_32 = $spacing * 0.539111 ) -evaluate($z_32 = $spacing * -0.687670 ) -evaluate ($x_33 = $spacing * 0.101812 ) -evaluate($y_33 = $spacing * 0.567355 ) -evaluate($z_33 = $spacing * 0.817155 ) -evaluate ($x_34 = $spacing * -0.575261 ) -evaluate($y_34 = $spacing * 0.667402 ) -evaluate($z_34 = $spacing * -0.472915 ) -evaluate ($x_35 = $spacing * 0.635951 ) -evaluate($y_35 = $spacing * 0.760886 ) -evaluate($z_35 = $spacing * -0.128915 ) -evaluate ($x_36 = $spacing * -0.287956 ) -evaluate($y_36 = $spacing * 0.821025 ) -evaluate($z_36 = $spacing * 0.492950 ) -evaluate ($x_37 = $spacing * 0.115982 ) -evaluate($y_37 = $spacing * 0.890131 ) -evaluate($z_37 = $spacing * -0.440699 ) -evaluate ($x_38 = $spacing * 0.205824 ) -evaluate($y_38 = $spacing * 0.955692 ) -evaluate($z_38 = $spacing * 0.210451 ) -evaluate ($x_39 = $spacing * -0.301813 ) -evaluate($y_39 = $spacing * 0.949540 ) -evaluate($z_39 = $spacing * -0.085341 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_4 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_4 deleted file mode 100644 index 4a36d6090..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_4 +++ /dev/null @@ -1,12 +0,0 @@ -evaluate ($x_1 = $spacing * 0.630514 ) -evaluate($y_1 = $spacing * -0.775711 ) -evaluate($z_1 = $spacing * 0.026929 ) -evaluate ($x_2 = $spacing * -0.860987 ) -evaluate($y_2 = $spacing * -0.254834 ) -evaluate($z_2 = $spacing * 0.440184 ) -evaluate ($x_3 = $spacing * -0.174528 ) -evaluate($y_3 = $spacing * 0.254834 ) -evaluate($z_3 = $spacing * -0.951104 ) -evaluate ($x_4 = $spacing * 0.405000 ) -evaluate($y_4 = $spacing * 0.775711 ) -evaluate($z_4 = $spacing * 0.483991 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_40 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_40 deleted file mode 100644 index adf635ac4..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_40 +++ /dev/null @@ -1,120 +0,0 @@ -evaluate ($x_1 = $spacing * 0.276916 ) -evaluate($y_1 = $spacing * -0.953943 ) -evaluate($z_1 = $spacing * -0.115370 ) -evaluate ($x_2 = $spacing * -0.221328 ) -evaluate($y_2 = $spacing * -0.949909 ) -evaluate($z_2 = $spacing * 0.220652 ) -evaluate ($x_3 = $spacing * -0.208063 ) -evaluate($y_3 = $spacing * -0.896960 ) -evaluate($z_3 = $spacing * -0.390093 ) -evaluate ($x_4 = $spacing * 0.257828 ) -evaluate($y_4 = $spacing * -0.833672 ) -evaluate($z_4 = $spacing * 0.488380 ) -evaluate ($x_5 = $spacing * -0.675160 ) -evaluate($y_5 = $spacing * -0.726184 ) -evaluate($z_5 = $spacing * -0.129679 ) -evaluate ($x_6 = $spacing * 0.668240 ) -evaluate($y_6 = $spacing * -0.642448 ) -evaluate($z_6 = $spacing * -0.375121 ) -evaluate ($x_7 = $spacing * -0.169490 ) -evaluate($y_7 = $spacing * -0.586011 ) -evaluate($z_7 = $spacing * 0.792379 ) -evaluate ($x_8 = $spacing * -0.416788 ) -evaluate($y_8 = $spacing * -0.511988 ) -evaluate($z_8 = $spacing * -0.751103 ) -evaluate ($x_9 = $spacing * 0.712743 ) -evaluate($y_9 = $spacing * -0.671898 ) -evaluate($z_9 = $spacing * 0.201371 ) -evaluate ($x_10 = $spacing * -0.635353 ) -evaluate($y_10 = $spacing * -0.636411 ) -evaluate($z_10 = $spacing * 0.437388 ) -evaluate ($x_11 = $spacing * 0.191746 ) -evaluate($y_11 = $spacing * -0.660104 ) -evaluate($z_11 = $spacing * -0.726289 ) -evaluate ($x_12 = $spacing * 0.419809 ) -evaluate($y_12 = $spacing * -0.401270 ) -evaluate($z_12 = $spacing * 0.814090 ) -evaluate ($x_13 = $spacing * -0.846996 ) -evaluate($y_13 = $spacing * -0.306995 ) -evaluate($z_13 = $spacing * -0.433995 ) -evaluate ($x_14 = $spacing * 0.967101 ) -evaluate($y_14 = $spacing * -0.214140 ) -evaluate($z_14 = $spacing * -0.137334 ) -evaluate ($x_15 = $spacing * -0.615405 ) -evaluate($y_15 = $spacing * -0.192338 ) -evaluate($z_15 = $spacing * 0.764384 ) -evaluate ($x_16 = $spacing * -0.021596 ) -evaluate($y_16 = $spacing * -0.179199 ) -evaluate($z_16 = $spacing * -0.983576 ) -evaluate ($x_17 = $spacing * 0.846070 ) -evaluate($y_17 = $spacing * -0.225597 ) -evaluate($z_17 = $spacing * 0.482982 ) -evaluate ($x_18 = $spacing * -0.955202 ) -evaluate($y_18 = $spacing * -0.241368 ) -evaluate($z_18 = $spacing * 0.171264 ) -evaluate ($x_19 = $spacing * 0.613692 ) -evaluate($y_19 = $spacing * -0.245509 ) -evaluate($z_19 = $spacing * -0.750405 ) -evaluate ($x_20 = $spacing * 0.005435 ) -evaluate($y_20 = $spacing * -0.062104 ) -evaluate($z_20 = $spacing * 0.998055 ) -evaluate ($x_21 = $spacing * -0.599055 ) -evaluate($y_21 = $spacing * 0.062104 ) -evaluate($z_21 = $spacing * -0.798296 ) -evaluate ($x_22 = $spacing * 0.942507 ) -evaluate($y_22 = $spacing * 0.245509 ) -evaluate($z_22 = $spacing * 0.226728 ) -evaluate ($x_23 = $spacing * -0.864414 ) -evaluate($y_23 = $spacing * 0.241368 ) -evaluate($z_23 = $spacing * 0.441055 ) -evaluate ($x_24 = $spacing * 0.381954 ) -evaluate($y_24 = $spacing * 0.225597 ) -evaluate($z_24 = $spacing * -0.896224 ) -evaluate ($x_25 = $spacing * 0.577428 ) -evaluate($y_25 = $spacing * 0.179199 ) -evaluate($z_25 = $spacing * 0.796533 ) -evaluate ($x_26 = $spacing * -0.952323 ) -evaluate($y_26 = $spacing * 0.192338 ) -evaluate($z_26 = $spacing * -0.236827 ) -evaluate ($x_27 = $spacing * 0.853380 ) -evaluate($y_27 = $spacing * 0.214140 ) -evaluate($z_27 = $spacing * -0.475276 ) -evaluate ($x_28 = $spacing * -0.412307 ) -evaluate($y_28 = $spacing * 0.306995 ) -evaluate($z_28 = $spacing * 0.857763 ) -evaluate ($x_29 = $spacing * -0.157764 ) -evaluate($y_29 = $spacing * 0.401270 ) -evaluate($z_29 = $spacing * -0.902271 ) -evaluate ($x_30 = $spacing * 0.591823 ) -evaluate($y_30 = $spacing * 0.660104 ) -evaluate($z_30 = $spacing * 0.462611 ) -evaluate ($x_31 = $spacing * -0.770524 ) -evaluate($y_31 = $spacing * 0.636411 ) -evaluate($z_31 = $spacing * 0.035703 ) -evaluate ($x_32 = $spacing * 0.446001 ) -evaluate($y_32 = $spacing * 0.671898 ) -evaluate($z_32 = $spacing * -0.591300 ) -evaluate ($x_33 = $spacing * 0.122090 ) -evaluate($y_33 = $spacing * 0.511988 ) -evaluate($z_33 = $spacing * 0.850272 ) -evaluate ($x_34 = $spacing * -0.614050 ) -evaluate($y_34 = $spacing * 0.586011 ) -evaluate($z_34 = $spacing * -0.528710 ) -evaluate ($x_35 = $spacing * 0.759076 ) -evaluate($y_35 = $spacing * 0.642448 ) -evaluate($z_35 = $spacing * -0.105186 ) -evaluate ($x_36 = $spacing * -0.459406 ) -evaluate($y_36 = $spacing * 0.726184 ) -evaluate($z_36 = $spacing * 0.511472 ) -evaluate ($x_37 = $spacing * -0.089880 ) -evaluate($y_37 = $spacing * 0.833672 ) -evaluate($z_37 = $spacing * -0.544897 ) -evaluate ($x_38 = $spacing * 0.070100 ) -evaluate($y_38 = $spacing * 0.896960 ) -evaluate($z_38 = $spacing * 0.436519 ) -evaluate ($x_39 = $spacing * -0.309698 ) -evaluate($y_39 = $spacing * 0.949909 ) -evaluate($z_39 = $spacing * -0.041956 ) -evaluate ($x_40 = $spacing * 0.290328 ) -evaluate($y_40 = $spacing * 0.953943 ) -evaluate($z_40 = $spacing * -0.075513 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_41 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_41 deleted file mode 100644 index 762262d8c..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_41 +++ /dev/null @@ -1,123 +0,0 @@ -evaluate ($x_1 = $spacing * 0.367038 ) -evaluate($y_1 = $spacing * -0.929580 ) -evaluate($z_1 = $spacing * 0.034114 ) -evaluate ($x_2 = $spacing * -0.126528 ) -evaluate($y_2 = $spacing * -0.948835 ) -evaluate($z_2 = $spacing * 0.289314 ) -evaluate ($x_3 = $spacing * -0.074956 ) -evaluate($y_3 = $spacing * -0.938250 ) -evaluate($z_3 = $spacing * -0.337739 ) -evaluate ($x_4 = $spacing * 0.385302 ) -evaluate($y_4 = $spacing * -0.736964 ) -evaluate($z_4 = $spacing * 0.555362 ) -evaluate ($x_5 = $spacing * -0.569638 ) -evaluate($y_5 = $spacing * -0.810598 ) -evaluate($z_5 = $spacing * -0.135808 ) -evaluate ($x_6 = $spacing * 0.529565 ) -evaluate($y_6 = $spacing * -0.724071 ) -evaluate($z_6 = $spacing * -0.441907 ) -evaluate ($x_7 = $spacing * -0.161108 ) -evaluate($y_7 = $spacing * -0.597315 ) -evaluate($z_7 = $spacing * 0.785658 ) -evaluate ($x_8 = $spacing * -0.431972 ) -evaluate($y_8 = $spacing * -0.568295 ) -evaluate($z_8 = $spacing * -0.700315 ) -evaluate ($x_9 = $spacing * 0.811422 ) -evaluate($y_9 = $spacing * -0.571326 ) -evaluate($z_9 = $spacing * 0.123211 ) -evaluate ($x_10 = $spacing * -0.600170 ) -evaluate($y_10 = $spacing * -0.687910 ) -evaluate($z_10 = $spacing * 0.408137 ) -evaluate ($x_11 = $spacing * 0.116411 ) -evaluate($y_11 = $spacing * -0.617127 ) -evaluate($z_11 = $spacing * -0.778205 ) -evaluate ($x_12 = $spacing * 0.333283 ) -evaluate($y_12 = $spacing * -0.301523 ) -evaluate($z_12 = $spacing * 0.893312 ) -evaluate ($x_13 = $spacing * -0.842164 ) -evaluate($y_13 = $spacing * -0.386525 ) -evaluate($z_13 = $spacing * -0.375976 ) -evaluate ($x_14 = $spacing * 0.870694 ) -evaluate($y_14 = $spacing * -0.304901 ) -evaluate($z_14 = $spacing * -0.385911 ) -evaluate ($x_15 = $spacing * -0.647728 ) -evaluate($y_15 = $spacing * -0.236027 ) -evaluate($z_15 = $spacing * 0.724389 ) -evaluate ($x_16 = $spacing * -0.090324 ) -evaluate($y_16 = $spacing * -0.144421 ) -evaluate($z_16 = $spacing * -0.985385 ) -evaluate ($x_17 = $spacing * 0.784177 ) -evaluate($y_17 = $spacing * -0.250000 ) -evaluate($z_17 = $spacing * 0.567949 ) -evaluate ($x_18 = $spacing * -0.935357 ) -evaluate($y_18 = $spacing * -0.310519 ) -evaluate($z_18 = $spacing * 0.169367 ) -evaluate ($x_19 = $spacing * 0.516871 ) -evaluate($y_19 = $spacing * -0.204197 ) -evaluate($z_19 = $spacing * -0.831353 ) -evaluate ($x_20 = $spacing * -0.135861 ) -evaluate($y_20 = $spacing * -0.024128 ) -evaluate($z_20 = $spacing * 0.990434 ) -evaluate ($x_21 = $spacing * -0.640709 ) -evaluate($y_21 = $spacing * -0.000000 ) -evaluate($z_21 = $spacing * -0.767784 ) -evaluate ($x_22 = $spacing * 0.998757 ) -evaluate($y_22 = $spacing * 0.024128 ) -evaluate($z_22 = $spacing * 0.043605 ) -evaluate ($x_23 = $spacing * -0.910440 ) -evaluate($y_23 = $spacing * 0.204197 ) -evaluate($z_23 = $spacing * 0.359726 ) -evaluate ($x_24 = $spacing * 0.334046 ) -evaluate($y_24 = $spacing * 0.310519 ) -evaluate($z_24 = $spacing * -0.889939 ) -evaluate ($x_25 = $spacing * 0.418423 ) -evaluate($y_25 = $spacing * 0.250000 ) -evaluate($z_25 = $spacing * 0.873168 ) -evaluate ($x_26 = $spacing * -0.953307 ) -evaluate($y_26 = $spacing * 0.144421 ) -evaluate($z_26 = $spacing * -0.265233 ) -evaluate ($x_27 = $spacing * 0.828624 ) -evaluate($y_27 = $spacing * 0.236027 ) -evaluate($z_27 = $spacing * -0.507615 ) -evaluate ($x_28 = $spacing * -0.535520 ) -evaluate($y_28 = $spacing * 0.304901 ) -evaluate($z_28 = $spacing * 0.787562 ) -evaluate ($x_29 = $spacing * -0.219171 ) -evaluate($y_29 = $spacing * 0.386525 ) -evaluate($z_29 = $spacing * -0.895859 ) -evaluate ($x_30 = $spacing * 0.819235 ) -evaluate($y_30 = $spacing * 0.301523 ) -evaluate($z_30 = $spacing * 0.487789 ) -evaluate ($x_31 = $spacing * -0.786474 ) -evaluate($y_31 = $spacing * 0.617127 ) -evaluate($z_31 = $spacing * -0.024755 ) -evaluate ($x_32 = $spacing * 0.508967 ) -evaluate($y_32 = $spacing * 0.687910 ) -evaluate($z_32 = $spacing * -0.517428 ) -evaluate ($x_33 = $spacing * -0.024010 ) -evaluate($y_33 = $spacing * 0.571326 ) -evaluate($z_33 = $spacing * 0.820372 ) -evaluate ($x_34 = $spacing * -0.611691 ) -evaluate($y_34 = $spacing * 0.568295 ) -evaluate($z_34 = $spacing * -0.550341 ) -evaluate ($x_35 = $spacing * 0.801807 ) -evaluate($y_35 = $spacing * 0.597315 ) -evaluate($z_35 = $spacing * -0.017887 ) -evaluate ($x_36 = $spacing * -0.529555 ) -evaluate($y_36 = $spacing * 0.724071 ) -evaluate($z_36 = $spacing * 0.441919 ) -evaluate ($x_37 = $spacing * -0.031659 ) -evaluate($y_37 = $spacing * 0.810598 ) -evaluate($z_37 = $spacing * -0.584747 ) -evaluate ($x_38 = $spacing * 0.477431 ) -evaluate($y_38 = $spacing * 0.736964 ) -evaluate($z_38 = $spacing * 0.478480 ) -evaluate ($x_39 = $spacing * -0.318869 ) -evaluate($y_39 = $spacing * 0.938250 ) -evaluate($z_39 = $spacing * -0.134195 ) -evaluate ($x_40 = $spacing * 0.307289 ) -evaluate($y_40 = $spacing * 0.948835 ) -evaluate($z_40 = $spacing * -0.072702 ) -evaluate ($x_41 = $spacing * -0.032131 ) -evaluate($y_41 = $spacing * 0.929580 ) -evaluate($z_41 = $spacing * 0.367217 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_42 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_42 deleted file mode 100644 index 98f1091ee..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_42 +++ /dev/null @@ -1,126 +0,0 @@ -evaluate ($x_1 = $spacing * 0.374930 ) -evaluate($y_1 = $spacing * -0.925842 ) -evaluate($z_1 = $spacing * 0.047360 ) -evaluate ($x_2 = $spacing * -0.170358 ) -evaluate($y_2 = $spacing * -0.963693 ) -evaluate($z_2 = $spacing * 0.205604 ) -evaluate ($x_3 = $spacing * -0.016548 ) -evaluate($y_3 = $spacing * -0.930895 ) -evaluate($z_3 = $spacing * -0.364913 ) -evaluate ($x_4 = $spacing * 0.346407 ) -evaluate($y_4 = $spacing * -0.753596 ) -evaluate($z_4 = $spacing * 0.558655 ) -evaluate ($x_5 = $spacing * -0.528303 ) -evaluate($y_5 = $spacing * -0.799961 ) -evaluate($z_5 = $spacing * -0.284532 ) -evaluate ($x_6 = $spacing * 0.558032 ) -evaluate($y_6 = $spacing * -0.715792 ) -evaluate($z_6 = $spacing * -0.419812 ) -evaluate ($x_7 = $spacing * -0.211708 ) -evaluate($y_7 = $spacing * -0.698373 ) -evaluate($z_7 = $spacing * 0.683706 ) -evaluate ($x_8 = $spacing * -0.430210 ) -evaluate($y_8 = $spacing * -0.510346 ) -evaluate($z_8 = $spacing * -0.744625 ) -evaluate ($x_9 = $spacing * 0.788078 ) -evaluate($y_9 = $spacing * -0.573870 ) -evaluate($z_9 = $spacing * 0.222726 ) -evaluate ($x_10 = $spacing * -0.679703 ) -evaluate($y_10 = $spacing * -0.700436 ) -evaluate($z_10 = $spacing * 0.217702 ) -evaluate ($x_11 = $spacing * 0.129556 ) -evaluate($y_11 = $spacing * -0.612366 ) -evaluate($z_11 = $spacing * -0.779887 ) -evaluate ($x_12 = $spacing * 0.262972 ) -evaluate($y_12 = $spacing * -0.350448 ) -evaluate($z_12 = $spacing * 0.898906 ) -evaluate ($x_13 = $spacing * -0.869525 ) -evaluate($y_13 = $spacing * -0.362778 ) -evaluate($z_13 = $spacing * -0.335141 ) -evaluate ($x_14 = $spacing * 0.903283 ) -evaluate($y_14 = $spacing * -0.338145 ) -evaluate($z_14 = $spacing * -0.264079 ) -evaluate ($x_15 = $spacing * -0.672252 ) -evaluate($y_15 = $spacing * -0.366859 ) -evaluate($z_15 = $spacing * 0.643033 ) -evaluate ($x_16 = $spacing * -0.047242 ) -evaluate($y_16 = $spacing * -0.145411 ) -evaluate($z_16 = $spacing * -0.988243 ) -evaluate ($x_17 = $spacing * 0.737276 ) -evaluate($y_17 = $spacing * -0.212676 ) -evaluate($z_17 = $spacing * 0.641244 ) -evaluate ($x_18 = $spacing * -0.963729 ) -evaluate($y_18 = $spacing * -0.193176 ) -evaluate($z_18 = $spacing * 0.184147 ) -evaluate ($x_19 = $spacing * 0.567588 ) -evaluate($y_19 = $spacing * -0.248536 ) -evaluate($z_19 = $spacing * -0.784904 ) -evaluate ($x_20 = $spacing * -0.237921 ) -evaluate($y_20 = $spacing * -0.172688 ) -evaluate($z_20 = $spacing * 0.955810 ) -evaluate ($x_21 = $spacing * -0.664136 ) -evaluate($y_21 = $spacing * -0.007863 ) -evaluate($z_21 = $spacing * -0.747571 ) -evaluate ($x_22 = $spacing * 0.986439 ) -evaluate($y_22 = $spacing * 0.007863 ) -evaluate($z_22 = $spacing * 0.163940 ) -evaluate ($x_23 = $spacing * -0.682245 ) -evaluate($y_23 = $spacing * 0.172688 ) -evaluate($z_23 = $spacing * 0.710437 ) -evaluate ($x_24 = $spacing * 0.362014 ) -evaluate($y_24 = $spacing * 0.248536 ) -evaluate($z_24 = $spacing * -0.898430 ) -evaluate ($x_25 = $spacing * 0.357432 ) -evaluate($y_25 = $spacing * 0.193176 ) -evaluate($z_25 = $spacing * 0.913742 ) -evaluate ($x_26 = $spacing * -0.935402 ) -evaluate($y_26 = $spacing * 0.212676 ) -evaluate($z_26 = $spacing * -0.282473 ) -evaluate ($x_27 = $spacing * 0.861574 ) -evaluate($y_27 = $spacing * 0.145411 ) -evaluate($z_27 = $spacing * -0.486360 ) -evaluate ($x_28 = $spacing * -0.186195 ) -evaluate($y_28 = $spacing * 0.366859 ) -evaluate($z_28 = $spacing * 0.911453 ) -evaluate ($x_29 = $spacing * -0.257587 ) -evaluate($y_29 = $spacing * 0.338145 ) -evaluate($z_29 = $spacing * -0.905156 ) -evaluate ($x_30 = $spacing * 0.746764 ) -evaluate($y_30 = $spacing * 0.362778 ) -evaluate($z_30 = $spacing * 0.557436 ) -evaluate ($x_31 = $spacing * -0.900862 ) -evaluate($y_31 = $spacing * 0.350448 ) -evaluate($z_31 = $spacing * 0.256192 ) -evaluate ($x_32 = $spacing * 0.591065 ) -evaluate($y_32 = $spacing * 0.612366 ) -evaluate($z_32 = $spacing * -0.525024 ) 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$spacing * -0.083282 ) -evaluate($y_41 = $spacing * 0.963693 ) -evaluate($z_41 = $spacing * 0.253691 ) -evaluate ($x_42 = $spacing * -0.239774 ) -evaluate($y_42 = $spacing * 0.925842 ) -evaluate($z_42 = $spacing * -0.292103 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_43 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_43 deleted file mode 100644 index 48401689c..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_43 +++ /dev/null @@ -1,129 +0,0 @@ -evaluate ($x_1 = $spacing * 0.349433 ) -evaluate($y_1 = $spacing * -0.936691 ) -evaluate($z_1 = $spacing * -0.022492 ) -evaluate ($x_2 = $spacing * -0.065468 ) -evaluate($y_2 = $spacing * -0.884783 ) -evaluate($z_2 = $spacing * 0.461381 ) -evaluate ($x_3 = $spacing * 0.066142 ) -evaluate($y_3 = $spacing * -0.867856 ) -evaluate($z_3 = $spacing * -0.492394 ) -evaluate ($x_4 = $spacing * 0.458923 ) -evaluate($y_4 = $spacing * -0.753265 ) -evaluate($z_4 = $spacing * 0.471149 ) -evaluate ($x_5 = $spacing * -0.241934 ) -evaluate($y_5 = $spacing * -0.968549 ) -evaluate($z_5 = $spacing * -0.058146 ) -evaluate ($x_6 = $spacing * 0.581628 ) -evaluate($y_6 = $spacing * -0.653936 ) -evaluate($z_6 = $spacing * -0.483814 ) -evaluate ($x_7 = $spacing * -0.343962 ) -evaluate($y_7 = $spacing * -0.525193 ) -evaluate($z_7 = $spacing * 0.778372 ) -evaluate ($x_8 = $spacing * -0.385243 ) -evaluate($y_8 = $spacing * -0.643026 ) -evaluate($z_8 = $spacing * -0.661896 ) -evaluate ($x_9 = $spacing * 0.813797 ) -evaluate($y_9 = $spacing * -0.575482 ) -evaluate($z_9 = $spacing * 0.080963 ) -evaluate ($x_10 = $spacing * -0.614972 ) -evaluate($y_10 = $spacing * -0.723962 ) -evaluate($z_10 = $spacing * 0.312552 ) -evaluate ($x_11 = $spacing * 0.175302 ) -evaluate($y_11 = $spacing * -0.470923 ) -evaluate($z_11 = $spacing * -0.864581 ) -evaluate ($x_12 = $spacing * 0.230994 ) -evaluate($y_12 = $spacing * -0.458087 ) -evaluate($z_12 = $spacing * 0.858370 ) -evaluate ($x_13 = $spacing * -0.696555 ) -evaluate($y_13 = $spacing * -0.682212 ) -evaluate($z_13 = $spacing * -0.222258 ) -evaluate ($x_14 = $spacing * 0.904879 ) -evaluate($y_14 = $spacing * -0.246102 ) -evaluate($z_14 = $spacing * -0.347315 ) -evaluate ($x_15 = $spacing * -0.788054 ) -evaluate($y_15 = $spacing * -0.266362 ) -evaluate($z_15 = $spacing * 0.554997 ) -evaluate ($x_16 = $spacing * -0.351262 ) -evaluate($y_16 = $spacing * -0.170495 ) -evaluate($z_16 = $spacing * -0.920623 ) -evaluate ($x_17 = $spacing * 0.743824 ) -evaluate($y_17 = $spacing * -0.295799 ) -evaluate($z_17 = $spacing * 0.599357 ) -evaluate ($x_18 = $spacing * -0.966504 ) -evaluate($y_18 = $spacing * -0.256038 ) -evaluate($z_18 = $spacing * 0.017752 ) -evaluate ($x_19 = $spacing * 0.615530 ) -evaluate($y_19 = $spacing * -0.100203 ) -evaluate($z_19 = $spacing * -0.781718 ) -evaluate ($x_20 = $spacing * -0.147092 ) -evaluate($y_20 = $spacing * -0.069212 ) -evaluate($z_20 = $spacing * 0.986698 ) -evaluate ($x_21 = $spacing * -0.806616 ) -evaluate($y_21 = $spacing * -0.231679 ) -evaluate($z_21 = $spacing * -0.543779 ) -evaluate ($x_22 = $spacing * 0.991048 ) -evaluate($y_22 = $spacing * 0.000062 ) -evaluate($z_22 = $spacing * 0.133509 ) -evaluate ($x_23 = $spacing * -0.921625 ) -evaluate($y_23 = $spacing * 0.231696 ) -evaluate($z_23 = $spacing * 0.311327 ) -evaluate ($x_24 = $spacing * 0.118776 ) -evaluate($y_24 = $spacing * 0.068944 ) -evaluate($z_24 = $spacing * -0.990525 ) -evaluate ($x_25 = $spacing * 0.386927 ) -evaluate($y_25 = $spacing * 0.100080 ) -evaluate($z_25 = $spacing * 0.916663 ) -evaluate ($x_26 = $spacing * -0.927442 ) -evaluate($y_26 = $spacing * 0.256050 ) -evaluate($z_26 = $spacing * -0.272562 ) -evaluate ($x_27 = $spacing * 0.875670 ) -evaluate($y_27 = $spacing * 0.296043 ) -evaluate($z_27 = $spacing * -0.381525 ) -evaluate ($x_28 = $spacing * -0.582287 ) -evaluate($y_28 = $spacing * 0.170484 ) -evaluate($z_28 = $spacing * 0.794907 ) -evaluate ($x_29 = $spacing * -0.613267 ) -evaluate($y_29 = $spacing * 0.266570 ) -evaluate($z_29 = $spacing * -0.743535 ) -evaluate ($x_30 = $spacing * 0.781078 ) -evaluate($y_30 = $spacing * 0.245891 ) -evaluate($z_30 = $spacing * 0.573982 ) -evaluate ($x_31 = $spacing * -0.730597 ) -evaluate($y_31 = $spacing * 0.682133 ) -evaluate($z_31 = $spacing * 0.030374 ) -evaluate ($x_32 = $spacing * 0.449867 ) -evaluate($y_32 = $spacing * 0.458271 ) -evaluate($z_32 = $spacing * -0.766556 ) -evaluate ($x_33 = $spacing * -0.059356 ) -evaluate($y_33 = $spacing * 0.470994 ) -evaluate($z_33 = $spacing * 0.880137 ) -evaluate ($x_34 = $spacing * -0.510426 ) -evaluate($y_34 = $spacing * 0.723862 ) -evaluate($z_34 = $spacing * -0.464208 ) -evaluate ($x_35 = $spacing * 0.806328 ) -evaluate($y_35 = $spacing * 0.575381 ) -evaluate($z_35 = $spacing * 0.137012 ) -evaluate ($x_36 = $spacing * -0.546639 ) -evaluate($y_36 = $spacing * 0.642943 ) -evaluate($z_36 = $spacing * 0.536480 ) -evaluate ($x_37 = $spacing * -0.126224 ) -evaluate($y_37 = $spacing * 0.525313 ) -evaluate($z_37 = $spacing * -0.841495 ) -evaluate ($x_38 = $spacing * 0.432870 ) -evaluate($y_38 = $spacing * 0.654111 ) -evaluate($z_38 = $spacing * 0.620292 ) -evaluate ($x_39 = $spacing * -0.248588 ) -evaluate($y_39 = $spacing * 0.968578 ) -evaluate($z_39 = $spacing * -0.007791 ) -evaluate ($x_40 = $spacing * 0.567245 ) -evaluate($y_40 = $spacing * 0.753069 ) -evaluate($z_40 = $spacing * -0.333347 ) -evaluate ($x_41 = $spacing * -0.066139 ) -evaluate($y_41 = $spacing * 0.867913 ) -evaluate($z_41 = $spacing * 0.492293 ) -evaluate ($x_42 = $spacing * 0.058740 ) -evaluate($y_42 = $spacing * 0.884744 ) -evaluate($z_42 = $spacing * -0.462361 ) -evaluate ($x_43 = $spacing * 0.330871 ) -evaluate($y_43 = $spacing * 0.936728 ) -evaluate($z_43 = $spacing * 0.114303 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_44 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_44 deleted file mode 100644 index 20d3af349..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_44 +++ /dev/null @@ -1,132 +0,0 @@ -evaluate ($x_1 = $spacing * 0.327856 ) -evaluate($y_1 = $spacing * -0.941153 ) -evaluate($z_1 = $spacing * -0.082102 ) -evaluate ($x_2 = $spacing * -0.090562 ) -evaluate($y_2 = $spacing * -0.951505 ) -evaluate($z_2 = $spacing * 0.294001 ) -evaluate ($x_3 = $spacing * -0.204714 ) -evaluate($y_3 = $spacing * -0.950726 ) -evaluate($z_3 = $spacing * -0.232834 ) -evaluate ($x_4 = $spacing * 0.403415 ) -evaluate($y_4 = $spacing * -0.775360 ) -evaluate($z_4 = $spacing * 0.485873 ) -evaluate ($x_5 = $spacing * -0.678641 ) -evaluate($y_5 = $spacing * -0.726463 ) -evaluate($z_5 = $spacing * -0.108152 ) -evaluate ($x_6 = $spacing * 0.632185 ) -evaluate($y_6 = $spacing * -0.641524 ) -evaluate($z_6 = $spacing * -0.434498 ) -evaluate ($x_7 = $spacing * -0.125819 ) -evaluate($y_7 = $spacing * -0.640259 ) -evaluate($z_7 = $spacing * 0.757785 ) -evaluate ($x_8 = $spacing * -0.460594 ) -evaluate($y_8 = $spacing * -0.638963 ) -evaluate($z_8 = $spacing * -0.616100 ) -evaluate ($x_9 = $spacing * 0.767921 ) -evaluate($y_9 = $spacing * -0.634603 ) -evaluate($z_9 = $spacing * 0.087037 ) -evaluate ($x_10 = $spacing * -0.559388 ) -evaluate($y_10 = $spacing * -0.716114 ) -evaluate($z_10 = $spacing * 0.417451 ) -evaluate ($x_11 = $spacing * 0.127989 ) -evaluate($y_11 = $spacing * -0.761265 ) -evaluate($z_11 = $spacing * -0.635684 ) -evaluate ($x_12 = $spacing * 0.345525 ) -evaluate($y_12 = $spacing * -0.371645 ) -evaluate($z_12 = $spacing * 0.861680 ) -evaluate ($x_13 = $spacing * -0.886608 ) -evaluate($y_13 = $spacing * -0.278695 ) -evaluate($z_13 = $spacing * -0.369127 ) -evaluate ($x_14 = $spacing * 0.862639 ) -evaluate($y_14 = $spacing * -0.156503 ) -evaluate($z_14 = $spacing * -0.481001 ) -evaluate ($x_15 = $spacing * -0.602139 ) -evaluate($y_15 = $spacing * -0.273061 ) -evaluate($z_15 = $spacing * 0.750244 ) -evaluate ($x_16 = $spacing * -0.097861 ) -evaluate($y_16 = $spacing * -0.345496 ) -evaluate($z_16 = $spacing * -0.933304 ) -evaluate ($x_17 = $spacing * 0.787056 ) -evaluate($y_17 = $spacing * -0.303131 ) -evaluate($z_17 = $spacing * 0.537266 ) -evaluate ($x_18 = $spacing * -0.914193 ) -evaluate($y_18 = $spacing * -0.337903 ) -evaluate($z_18 = $spacing * 0.223769 ) -evaluate ($x_19 = $spacing * 0.456312 ) -evaluate($y_19 = $spacing * -0.300120 ) -evaluate($z_19 = $spacing * -0.837680 ) -evaluate ($x_20 = $spacing * -0.117384 ) -evaluate($y_20 = $spacing * -0.124044 ) -evaluate($z_20 = $spacing * 0.985309 ) -evaluate ($x_21 = $spacing * -0.577048 ) -evaluate($y_21 = $spacing * -0.133407 ) -evaluate($z_21 = $spacing * -0.805741 ) -evaluate ($x_22 = $spacing * 0.988529 ) -evaluate($y_22 = $spacing * -0.144806 ) -evaluate($z_22 = $spacing * 0.042913 ) -evaluate ($x_23 = $spacing * -0.859888 ) -evaluate($y_23 = $spacing * 0.144806 ) -evaluate($z_23 = $spacing * 0.489514 ) -evaluate ($x_24 = $spacing * 0.145513 ) -evaluate($y_24 = $spacing * 0.133407 ) -evaluate($z_24 = $spacing * -0.980321 ) -evaluate ($x_25 = $spacing * 0.554300 ) -evaluate($y_25 = $spacing * 0.124044 ) -evaluate($z_25 = $spacing * 0.823022 ) -evaluate ($x_26 = $spacing * -0.788436 ) -evaluate($y_26 = $spacing * 0.300120 ) -evaluate($z_26 = $spacing * -0.536933 ) -evaluate ($x_27 = $spacing * 0.915512 ) -evaluate($y_27 = $spacing * 0.337903 ) -evaluate($z_27 = $spacing * -0.218311 ) -evaluate ($x_28 = $spacing * -0.454932 ) -evaluate($y_28 = $spacing * 0.303131 ) -evaluate($z_28 = $spacing * 0.837346 ) -evaluate ($x_29 = $spacing * -0.339055 ) -evaluate($y_29 = $spacing * 0.345496 ) -evaluate($z_29 = $spacing * -0.875028 ) -evaluate ($x_30 = $spacing * 0.878256 ) -evaluate($y_30 = $spacing * 0.273061 ) -evaluate($z_30 = $spacing * 0.392562 ) -evaluate ($x_31 = $spacing * -0.987089 ) -evaluate($y_31 = $spacing * 0.156503 ) -evaluate($z_31 = $spacing * -0.034083 ) -evaluate ($x_32 = $spacing * 0.620270 ) -evaluate($y_32 = $spacing * 0.278695 ) -evaluate($z_32 = $spacing * -0.733208 ) 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$spacing * -0.926775 ) -evaluate ($x_30 = $spacing * 0.804472 ) -evaluate($y_30 = $spacing * 0.320829 ) -evaluate($z_30 = $spacing * 0.499894 ) -evaluate ($x_31 = $spacing * -0.944459 ) -evaluate($y_31 = $spacing * 0.287665 ) -evaluate($z_31 = $spacing * 0.158888 ) -evaluate ($x_32 = $spacing * 0.600774 ) -evaluate($y_32 = $spacing * 0.256165 ) -evaluate($z_32 = $spacing * -0.757265 ) -evaluate ($x_33 = $spacing * 0.100212 ) -evaluate($y_33 = $spacing * 0.352057 ) -evaluate($z_33 = $spacing * 0.930598 ) -evaluate ($x_34 = $spacing * -0.659835 ) -evaluate($y_34 = $spacing * 0.421657 ) -evaluate($z_34 = $spacing * -0.621951 ) -evaluate ($x_35 = $spacing * 0.900501 ) -evaluate($y_35 = $spacing * 0.434722 ) -evaluate($z_35 = $spacing * 0.010692 ) -evaluate ($x_36 = $spacing * -0.683163 ) -evaluate($y_36 = $spacing * 0.450129 ) -evaluate($z_36 = $spacing * 0.575041 ) -evaluate ($x_37 = $spacing * 0.209639 ) -evaluate($y_37 = $spacing * 0.602149 ) -evaluate($z_37 = $spacing * -0.770369 ) -evaluate ($x_38 = $spacing * 0.411006 ) -evaluate($y_38 = $spacing * 0.661037 ) -evaluate($z_38 = $spacing * 0.627778 ) -evaluate ($x_39 = $spacing * -0.739004 ) -evaluate($y_39 = $spacing * 0.651688 ) -evaluate($z_39 = $spacing * -0.170812 ) -evaluate ($x_40 = $spacing * 0.649564 ) -evaluate($y_40 = $spacing * 0.645364 ) -evaluate($z_40 = $spacing * -0.401961 ) -evaluate ($x_41 = $spacing * -0.173984 ) -evaluate($y_41 = $spacing * 0.709091 ) -evaluate($z_41 = $spacing * 0.683315 ) -evaluate ($x_42 = $spacing * -0.257570 ) -evaluate($y_42 = $spacing * 0.755403 ) -evaluate($z_42 = $spacing * -0.602515 ) -evaluate ($x_43 = $spacing * 0.565095 ) -evaluate($y_43 = $spacing * 0.812421 ) -evaluate($z_43 = $spacing * 0.143666 ) -evaluate ($x_44 = $spacing * -0.508330 ) -evaluate($y_44 = $spacing * 0.814119 ) -evaluate($z_44 = $spacing * 0.280732 ) -evaluate ($x_45 = $spacing * 0.230170 ) -evaluate($y_45 = $spacing * 0.927595 ) -evaluate($z_45 = $spacing * -0.294261 ) -evaluate ($x_46 = $spacing * 0.075200 ) -evaluate($y_46 = $spacing * 0.957345 ) -evaluate($z_46 = $spacing * 0.278989 ) -evaluate ($x_47 = $spacing * -0.266091 ) -evaluate($y_47 = $spacing * 0.953521 ) -evaluate($z_47 = $spacing * -0.141398 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_48 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_48 deleted file mode 100644 index f9ecbe3e8..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_48 +++ /dev/null @@ -1,144 +0,0 @@ -evaluate ($x_1 = $spacing * 0.349441 ) -evaluate($y_1 = $spacing * -0.936397 ) -evaluate($z_1 = $spacing * -0.032441 ) -evaluate ($x_2 = $spacing * -0.073703 ) -evaluate($y_2 = $spacing * -0.964431 ) -evaluate($z_2 = $spacing * 0.253853 ) -evaluate ($x_3 = $spacing * 0.045025 ) -evaluate($y_3 = $spacing * -0.894793 ) -evaluate($z_3 = $spacing * -0.444206 ) -evaluate ($x_4 = $spacing * 0.372356 ) -evaluate($y_4 = $spacing * -0.782926 ) -evaluate($z_4 = $spacing * 0.498376 ) -evaluate ($x_5 = $spacing * -0.377958 ) -evaluate($y_5 = $spacing * -0.912440 ) -evaluate($z_5 = $spacing * -0.156849 ) -evaluate ($x_6 = $spacing * 0.558954 ) -evaluate($y_6 = $spacing * -0.691121 ) -evaluate($z_6 = $spacing * -0.458172 ) -evaluate ($x_7 = $spacing * -0.186009 ) -evaluate($y_7 = $spacing * -0.699386 ) -evaluate($z_7 = $spacing * 0.690116 ) -evaluate ($x_8 = $spacing * -0.394520 ) -evaluate($y_8 = $spacing * -0.653985 ) -evaluate($z_8 = $spacing * -0.645491 ) -evaluate ($x_9 = $spacing * 0.751864 ) -evaluate($y_9 = $spacing * -0.648222 ) -evaluate($z_9 = $spacing * 0.120452 ) -evaluate ($x_10 = $spacing * -0.581217 ) -evaluate($y_10 = $spacing * -0.752223 ) -evaluate($z_10 = $spacing * 0.310398 ) -evaluate ($x_11 = $spacing * 0.166731 ) -evaluate($y_11 = $spacing * -0.550414 ) -evaluate($z_11 = $spacing * -0.818074 ) -evaluate ($x_12 = $spacing * 0.251851 ) -evaluate($y_12 = $spacing * -0.435730 ) -evaluate($z_12 = $spacing * 0.864124 ) -evaluate ($x_13 = $spacing * -0.770919 ) -evaluate($y_13 = $spacing * -0.587120 ) -evaluate($z_13 = $spacing * -0.246930 ) -evaluate ($x_14 = $spacing * 0.896379 ) -evaluate($y_14 = $spacing * -0.336532 ) -evaluate($z_14 = $spacing * -0.288533 ) -evaluate ($x_15 = $spacing * -0.625983 ) -evaluate($y_15 = $spacing * -0.356864 ) -evaluate($z_15 = $spacing * 0.693392 ) -evaluate ($x_16 = $spacing * -0.262332 ) -evaluate($y_16 = $spacing * -0.243734 ) -evaluate($z_16 = $spacing * -0.933689 ) -evaluate ($x_17 = $spacing * 0.724004 ) -evaluate($y_17 = $spacing * -0.359705 ) -evaluate($z_17 = $spacing * 0.588584 ) -evaluate ($x_18 = $spacing * -0.907130 ) -evaluate($y_18 = $spacing * -0.360489 ) -evaluate($z_18 = $spacing * 0.217170 ) -evaluate ($x_19 = $spacing * 0.616963 ) -evaluate($y_19 = $spacing * -0.227923 ) -evaluate($z_19 = $spacing * -0.753264 ) -evaluate ($x_20 = $spacing * -0.201458 ) -evaluate($y_20 = $spacing * -0.215667 ) -evaluate($z_20 = $spacing * 0.955459 ) -evaluate ($x_21 = $spacing * -0.732802 ) -evaluate($y_21 = $spacing * -0.210733 ) -evaluate($z_21 = $spacing * -0.646987 ) -evaluate ($x_22 = $spacing * 0.972553 ) -evaluate($y_22 = $spacing * -0.144928 ) -evaluate($z_22 = $spacing * 0.182037 ) -evaluate ($x_23 = $spacing * -0.872354 ) -evaluate($y_23 = $spacing * 0.075290 ) -evaluate($z_23 = $spacing * 0.483042 ) -evaluate ($x_24 = $spacing * 0.197766 ) -evaluate($y_24 = $spacing * -0.023671 ) -evaluate($z_24 = $spacing * -0.979963 ) -evaluate ($x_25 = $spacing * 0.477710 ) -evaluate($y_25 = $spacing * 0.023671 ) -evaluate($z_25 = $spacing * 0.878198 ) -evaluate ($x_26 = $spacing * -0.975949 ) -evaluate($y_26 = $spacing * -0.075290 ) -evaluate($z_26 = $spacing * -0.204583 ) -evaluate ($x_27 = $spacing * 0.875751 ) -evaluate($y_27 = $spacing * 0.144928 ) -evaluate($z_27 = $spacing * -0.460495 ) -evaluate ($x_28 = $spacing * -0.509656 ) -evaluate($y_28 = $spacing * 0.210733 ) -evaluate($z_28 = $spacing * 0.834171 ) -evaluate ($x_29 = $spacing * -0.474019 ) -evaluate($y_29 = $spacing * 0.215667 ) -evaluate($z_29 = $spacing * -0.853694 ) -evaluate ($x_30 = $spacing * 0.811509 ) -evaluate($y_30 = $spacing * 0.227923 ) -evaluate($z_30 = $spacing * 0.538056 ) -evaluate ($x_31 = $spacing * -0.930849 ) -evaluate($y_31 = $spacing * 0.360489 ) -evaluate($z_31 = $spacing * 0.059734 ) -evaluate ($x_32 = $spacing * 0.518455 ) -evaluate($y_32 = $spacing * 0.359705 ) -evaluate($z_32 = $spacing * -0.775768 ) -evaluate ($x_33 = $spacing * 0.024401 ) -evaluate($y_33 = $spacing * 0.243734 ) -evaluate($z_33 = $spacing * 0.969535 ) -evaluate ($x_34 = $spacing * -0.802489 ) -evaluate($y_34 = $spacing * 0.356864 ) -evaluate($z_34 = $spacing * -0.478184 ) -evaluate ($x_35 = $spacing * 0.941600 ) -evaluate($y_35 = $spacing * 0.336532 ) -evaluate($z_35 = $spacing * 0.011629 ) -evaluate ($x_36 = $spacing * -0.663948 ) -evaluate($y_36 = $spacing * 0.587120 ) -evaluate($z_36 = $spacing * 0.463102 ) -evaluate ($x_37 = $spacing * -0.013921 ) -evaluate($y_37 = $spacing * 0.435730 ) -evaluate($z_37 = $spacing * -0.899970 ) -evaluate ($x_38 = $spacing * 0.400356 ) -evaluate($y_38 = $spacing * 0.550414 ) -evaluate($z_38 = $spacing * 0.732639 ) -evaluate ($x_39 = $spacing * -0.646870 ) -evaluate($y_39 = $spacing * 0.752223 ) -evaluate($z_39 = $spacing * -0.125379 ) -evaluate ($x_40 = $spacing * 0.683003 ) -evaluate($y_40 = $spacing * 0.648222 ) -evaluate($z_40 = $spacing * -0.336624 ) -evaluate ($x_41 = $spacing * -0.186830 ) -evaluate($y_41 = $spacing * 0.653985 ) -evaluate($z_41 = $spacing * 0.733075 ) -evaluate ($x_42 = $spacing * -0.381078 ) -evaluate($y_42 = $spacing * 0.699386 ) -evaluate($z_42 = $spacing * -0.604680 ) -evaluate ($x_43 = $spacing * 0.669133 ) -evaluate($y_43 = $spacing * 0.691121 ) -evaluate($z_43 = $spacing * 0.273153 ) -evaluate ($x_44 = $spacing * -0.314970 ) -evaluate($y_44 = $spacing * 0.912440 ) -evaluate($z_44 = $spacing * 0.261243 ) -evaluate ($x_45 = $spacing * 0.208994 ) -evaluate($y_45 = $spacing * 0.782926 ) -evaluate($z_45 = $spacing * -0.585960 ) -evaluate ($x_46 = $spacing * 0.173901 ) -evaluate($y_46 = $spacing * 0.894793 ) -evaluate($z_46 = $spacing * 0.411223 ) -evaluate ($x_47 = $spacing * -0.145223 ) -evaluate($y_47 = $spacing * 0.964431 ) -evaluate($z_47 = $spacing * -0.220870 ) -evaluate ($x_48 = $spacing * 0.343488 ) -evaluate($y_48 = $spacing * 0.936397 ) -evaluate($z_48 = $spacing * -0.071954 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_49 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_49 deleted file mode 100644 index cca5a130c..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_49 +++ /dev/null @@ -1,147 +0,0 @@ -evaluate ($x_1 = $spacing * 0.293897 ) -evaluate($y_1 = $spacing * -0.955739 ) -evaluate($z_1 = $spacing * -0.013701 ) -evaluate ($x_2 = $spacing * -0.165744 ) -evaluate($y_2 = $spacing * -0.958249 ) -evaluate($z_2 = $spacing * 0.233000 ) -evaluate ($x_3 = $spacing * -0.061716 ) -evaluate($y_3 = $spacing * -0.929284 ) -evaluate($z_3 = $spacing * -0.364173 ) -evaluate ($x_4 = $spacing * 0.351055 ) -evaluate($y_4 = $spacing * -0.813035 ) -evaluate($z_4 = $spacing * 0.464472 ) -evaluate ($x_5 = $spacing * -0.533868 ) -evaluate($y_5 = $spacing * -0.841248 ) -evaluate($z_5 = $spacing * -0.085363 ) -evaluate ($x_6 = $spacing * 0.492202 ) -evaluate($y_6 = $spacing * -0.753570 ) -evaluate($z_6 = $spacing * -0.435741 ) -evaluate ($x_7 = $spacing * -0.151505 ) -evaluate($y_7 = $spacing * -0.716332 ) -evaluate($z_7 = $spacing * 0.681113 ) -evaluate ($x_8 = $spacing * -0.402322 ) -evaluate($y_8 = $spacing * -0.677029 ) -evaluate($z_8 = $spacing * -0.616254 ) -evaluate ($x_9 = $spacing * 0.732601 ) -evaluate($y_9 = $spacing * -0.672523 ) -evaluate($z_9 = $spacing * 0.104923 ) -evaluate ($x_10 = $spacing * -0.635069 ) -evaluate($y_10 = $spacing * -0.662654 ) -evaluate($z_10 = $spacing * 0.396960 ) -evaluate ($x_11 = $spacing * 0.166798 ) -evaluate($y_11 = $spacing * -0.608214 ) -evaluate($z_11 = $spacing * -0.776051 ) -evaluate ($x_12 = $spacing * 0.293537 ) -evaluate($y_12 = $spacing * -0.478813 ) -evaluate($z_12 = $spacing * 0.827390 ) -evaluate ($x_13 = $spacing * -0.808156 ) -evaluate($y_13 = $spacing * -0.496600 ) -evaluate($z_13 = $spacing * -0.316658 ) -evaluate ($x_14 = $spacing * 0.847475 ) -evaluate($y_14 = $spacing * -0.408358 ) -evaluate($z_14 = $spacing * -0.339159 ) -evaluate ($x_15 = $spacing * -0.470051 ) -evaluate($y_15 = $spacing * -0.356202 ) -evaluate($z_15 = $spacing * 0.807572 ) -evaluate ($x_16 = $spacing * -0.198578 ) -evaluate($y_16 = $spacing * -0.310828 ) -evaluate($z_16 = $spacing * -0.929491 ) -evaluate ($x_17 = $spacing * 0.741476 ) -evaluate($y_17 = $spacing * -0.386837 ) -evaluate($z_17 = $spacing * 0.548243 ) -evaluate ($x_18 = $spacing * -0.935142 ) -evaluate($y_18 = $spacing * -0.327620 ) -evaluate($z_18 = $spacing * 0.134815 ) -evaluate ($x_19 = $spacing * 0.598209 ) -evaluate($y_19 = $spacing * -0.261020 ) -evaluate($z_19 = $spacing * -0.757637 ) -evaluate ($x_20 = $spacing * -0.025991 ) -evaluate($y_20 = $spacing * -0.136894 ) -evaluate($z_20 = $spacing * 0.990245 ) -evaluate ($x_21 = $spacing * -0.662878 ) -evaluate($y_21 = $spacing * -0.198512 ) -evaluate($z_21 = $spacing * -0.721932 ) -evaluate ($x_22 = $spacing * 0.979676 ) -evaluate($y_22 = $spacing * -0.178126 ) -evaluate($z_22 = $spacing * 0.092227 ) -evaluate ($x_23 = $spacing * -0.823204 ) -evaluate($y_23 = $spacing * -0.100896 ) -evaluate($z_23 = $spacing * 0.558708 ) -evaluate ($x_24 = $spacing * 0.227608 ) -evaluate($y_24 = $spacing * -0.020833 ) -evaluate($z_24 = $spacing * -0.973530 ) -evaluate ($x_25 = $spacing * 0.497181 ) -evaluate($y_25 = $spacing * -0.000000 ) -evaluate($z_25 = $spacing * 0.867647 ) -evaluate ($x_26 = $spacing * -0.955001 ) -evaluate($y_26 = $spacing * 0.020834 ) -evaluate($z_26 = $spacing * -0.295869 ) -evaluate ($x_27 = $spacing * 0.898259 ) -evaluate($y_27 = $spacing * 0.100896 ) -evaluate($z_27 = $spacing * -0.427728 ) -evaluate ($x_28 = $spacing * -0.415777 ) -evaluate($y_28 = $spacing * 0.178126 ) -evaluate($z_28 = $spacing * 0.891852 ) -evaluate ($x_29 = $spacing * -0.287684 ) -evaluate($y_29 = $spacing * 0.198512 ) -evaluate($z_29 = $spacing * -0.936926 ) -evaluate ($x_30 = $spacing * 0.867480 ) -evaluate($y_30 = $spacing * 0.136894 ) -evaluate($z_30 = $spacing * 0.478265 ) -evaluate ($x_31 = $spacing * -0.956123 ) -evaluate($y_31 = $spacing * 0.261020 ) -evaluate($z_31 = $spacing * 0.133030 ) -evaluate ($x_32 = $spacing * 0.589141 ) -evaluate($y_32 = $spacing * 0.327620 ) -evaluate($z_32 = $spacing * -0.738633 ) -evaluate ($x_33 = $spacing * 0.098093 ) -evaluate($y_33 = $spacing * 0.386837 ) -evaluate($z_33 = $spacing * 0.916916 ) -evaluate ($x_34 = $spacing * -0.701517 ) -evaluate($y_34 = $spacing * 0.310828 ) -evaluate($z_34 = $spacing * -0.641296 ) -evaluate ($x_35 = $spacing * 0.934405 ) -evaluate($y_35 = $spacing * 0.356202 ) -evaluate($z_35 = $spacing * 0.002787 ) -evaluate ($x_36 = $spacing * -0.721113 ) -evaluate($y_36 = $spacing * 0.408358 ) -evaluate($z_36 = $spacing * 0.559677 ) -evaluate ($x_37 = $spacing * 0.135424 ) -evaluate($y_37 = $spacing * 0.496600 ) -evaluate($z_37 = $spacing * -0.857350 ) -evaluate ($x_38 = $spacing * 0.565416 ) -evaluate($y_38 = $spacing * 0.478814 ) -evaluate($z_38 = $spacing * 0.671597 ) -evaluate ($x_39 = $spacing * -0.753878 ) -evaluate($y_39 = $spacing * 0.608214 ) -evaluate($z_39 = $spacing * -0.248482 ) -evaluate ($x_40 = $spacing * 0.663584 ) -evaluate($y_40 = $spacing * 0.662654 ) -evaluate($z_40 = $spacing * -0.347197 ) -evaluate ($x_41 = $spacing * -0.279897 ) -evaluate($y_41 = $spacing * 0.672523 ) -evaluate($z_41 = $spacing * 0.685107 ) -evaluate ($x_42 = $spacing * -0.328253 ) -evaluate($y_42 = $spacing * 0.677029 ) -evaluate($z_42 = $spacing * -0.658697 ) -evaluate ($x_43 = $spacing * 0.664238 ) -evaluate($y_43 = $spacing * 0.716332 ) -evaluate($z_43 = $spacing * 0.213674 ) -evaluate ($x_44 = $spacing * -0.624806 ) -evaluate($y_44 = $spacing * 0.753570 ) -evaluate($z_44 = $spacing * 0.204329 ) -evaluate ($x_45 = $spacing * 0.196288 ) -evaluate($y_45 = $spacing * 0.841248 ) -evaluate($z_45 = $spacing * -0.503759 ) -evaluate ($x_46 = $spacing * 0.223224 ) -evaluate($y_46 = $spacing * 0.813035 ) -evaluate($z_46 = $spacing * 0.537722 ) -evaluate ($x_47 = $spacing * -0.282987 ) -evaluate($y_47 = $spacing * 0.929284 ) -evaluate($z_47 = $spacing * -0.237379 ) -evaluate ($x_48 = $spacing * 0.284825 ) -evaluate($y_48 = $spacing * 0.958249 ) -evaluate($z_48 = $spacing * -0.025186 ) -evaluate ($x_49 = $spacing * -0.160421 ) -evaluate($y_49 = $spacing * 0.955739 ) -evaluate($z_49 = $spacing * 0.246633 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_5 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_5 deleted file mode 100644 index 99db8175d..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_5 +++ /dev/null @@ -1,15 +0,0 @@ -evaluate ($x_1 = $spacing * 0.575654 ) -evaluate($y_1 = $spacing * -0.816133 ) -evaluate($z_1 = $spacing * 0.050504 ) -evaluate ($x_2 = $spacing * -0.747791 ) -evaluate($y_2 = $spacing * -0.500440 ) -evaluate($z_2 = $spacing * 0.436312 ) -evaluate ($x_3 = $spacing * 0.087426 ) -evaluate($y_3 = $spacing * -0.000000 ) -evaluate($z_3 = $spacing * -0.996171 ) -evaluate ($x_4 = $spacing * 0.660362 ) -evaluate($y_4 = $spacing * 0.500440 ) -evaluate($z_4 = $spacing * 0.559894 ) -evaluate ($x_5 = $spacing * -0.575651 ) -evaluate($y_5 = $spacing * 0.816133 ) -evaluate($z_5 = $spacing * -0.050536 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_50 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_50 deleted file mode 100644 index ff8a1e080..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_50 +++ /dev/null @@ -1,150 +0,0 @@ -evaluate ($x_1 = $spacing * 0.299090 ) -evaluate($y_1 = $spacing * -0.953812 ) -evaluate($z_1 = $spacing * -0.028053 ) -evaluate ($x_2 = $spacing * -0.161990 ) -evaluate($y_2 = $spacing * -0.970894 ) -evaluate($z_2 = $spacing * 0.176418 ) -evaluate ($x_3 = $spacing * -0.066782 ) -evaluate($y_3 = $spacing * -0.920579 ) -evaluate($z_3 = $spacing * -0.384804 ) -evaluate ($x_4 = $spacing * 0.358091 ) -evaluate($y_4 = $spacing * -0.810318 ) -evaluate($z_4 = $spacing * 0.463848 ) -evaluate ($x_5 = $spacing * -0.543554 ) -evaluate($y_5 = $spacing * -0.832348 ) -evaluate($z_5 = $spacing * -0.108383 ) -evaluate ($x_6 = $spacing * 0.474831 ) -evaluate($y_6 = $spacing * -0.752609 ) -evaluate($z_6 = $spacing * -0.456197 ) -evaluate ($x_7 = $spacing * -0.126244 ) -evaluate($y_7 = $spacing * -0.762443 ) -evaluate($z_7 = $spacing * 0.634620 ) -evaluate ($x_8 = $spacing * -0.405165 ) -evaluate($y_8 = $spacing * -0.658011 ) -evaluate($z_8 = $spacing * -0.634714 ) -evaluate ($x_9 = $spacing * 0.719693 ) -evaluate($y_9 = $spacing * -0.686362 ) -evaluate($z_9 = $spacing * 0.104640 ) -evaluate ($x_10 = $spacing * -0.588569 ) -evaluate($y_10 = $spacing * -0.685750 ) -evaluate($z_10 = $spacing * 0.428176 ) -evaluate ($x_11 = $spacing * 0.141756 ) -evaluate($y_11 = $spacing * -0.597518 ) -evaluate($z_11 = $spacing * -0.789226 ) -evaluate ($x_12 = $spacing * 0.242813 ) -evaluate($y_12 = $spacing * -0.471815 ) -evaluate($z_12 = $spacing * 0.847604 ) -evaluate ($x_13 = $spacing * -0.796579 ) -evaluate($y_13 = $spacing * -0.474999 ) -evaluate($z_13 = $spacing * -0.373948 ) -evaluate ($x_14 = $spacing * 0.841312 ) -evaluate($y_14 = $spacing * -0.430775 ) -evaluate($z_14 = $spacing * -0.326538 ) -evaluate ($x_15 = $spacing * -0.365000 ) -evaluate($y_15 = $spacing * -0.374727 ) -evaluate($z_15 = $spacing * 0.852265 ) -evaluate ($x_16 = $spacing * -0.237977 ) -evaluate($y_16 = $spacing * -0.283634 ) -evaluate($z_16 = $spacing * -0.928934 ) -evaluate ($x_17 = $spacing * 0.709918 ) -evaluate($y_17 = $spacing * -0.408579 ) -evaluate($z_17 = $spacing * 0.573655 ) -evaluate ($x_18 = $spacing * -0.889980 ) -evaluate($y_18 = $spacing * -0.439725 ) -evaluate($z_18 = $spacing * 0.120735 ) -evaluate ($x_19 = $spacing * 0.598437 ) -evaluate($y_19 = $spacing * -0.278944 ) -evaluate($z_19 = $spacing * -0.751042 ) -evaluate ($x_20 = $spacing * -0.009366 ) -evaluate($y_20 = $spacing * -0.048036 ) -evaluate($z_20 = $spacing * 0.998802 ) -evaluate ($x_21 = $spacing * -0.680136 ) -evaluate($y_21 = $spacing * -0.114605 ) -evaluate($z_21 = $spacing * -0.724073 ) -evaluate ($x_22 = $spacing * 0.966010 ) -evaluate($y_22 = $spacing * -0.223905 ) -evaluate($z_22 = $spacing * 0.129194 ) -evaluate ($x_23 = $spacing * -0.761964 ) -evaluate($y_23 = $spacing * -0.190712 ) -evaluate($z_23 = $spacing * 0.618902 ) -evaluate ($x_24 = $spacing * 0.212994 ) -evaluate($y_24 = $spacing * -0.061846 ) -evaluate($z_24 = $spacing * -0.975094 ) -evaluate ($x_25 = $spacing * 0.489135 ) -evaluate($y_25 = $spacing * -0.009350 ) -evaluate($z_25 = $spacing * 0.872158 ) -evaluate ($x_26 = $spacing * -0.955414 ) -evaluate($y_26 = $spacing * 0.009350 ) -evaluate($z_26 = $spacing * -0.295121 ) -evaluate ($x_27 = $spacing * 0.908642 ) -evaluate($y_27 = $spacing * 0.061846 ) -evaluate($z_27 = $spacing * -0.412970 ) -evaluate ($x_28 = $spacing * -0.445131 ) -evaluate($y_28 = $spacing * 0.190712 ) -evaluate($z_28 = $spacing * 0.874921 ) -evaluate ($x_29 = $spacing * -0.329130 ) -evaluate($y_29 = $spacing * 0.223905 ) -evaluate($z_29 = $spacing * -0.917355 ) -evaluate ($x_30 = $spacing * 0.850730 ) -evaluate($y_30 = $spacing * 0.114605 ) -evaluate($z_30 = $spacing * 0.512956 ) -evaluate ($x_31 = $spacing * -0.974574 ) -evaluate($y_31 = $spacing * 0.048036 ) -evaluate($z_31 = $spacing * 0.218858 ) -evaluate ($x_32 = $spacing * 0.608659 ) -evaluate($y_32 = $spacing * 0.278944 ) -evaluate($z_32 = $spacing * -0.742781 ) -evaluate ($x_33 = $spacing * 0.068810 ) -evaluate($y_33 = $spacing * 0.439725 ) -evaluate($z_33 = $spacing * 0.895493 ) -evaluate ($x_34 = $spacing * -0.709918 ) -evaluate($y_34 = $spacing * 0.408579 ) -evaluate($z_34 = $spacing * -0.573655 ) -evaluate ($x_35 = $spacing * 0.958194 ) -evaluate($y_35 = $spacing * 0.283634 ) -evaluate($z_35 = $spacing * 0.037641 ) -evaluate ($x_36 = $spacing * -0.756636 ) -evaluate($y_36 = $spacing * 0.374727 ) -evaluate($z_36 = $spacing * 0.535800 ) -evaluate ($x_37 = $spacing * 0.142624 ) -evaluate($y_37 = $spacing * 0.430775 ) -evaluate($z_37 = $spacing * -0.891118 ) -evaluate ($x_38 = $spacing * 0.532857 ) -evaluate($y_38 = $spacing * 0.474999 ) -evaluate($z_38 = $spacing * 0.700313 ) -evaluate ($x_39 = $spacing * -0.879691 ) -evaluate($y_39 = $spacing * 0.471815 ) -evaluate($z_39 = $spacing * -0.059445 ) -evaluate ($x_40 = $spacing * 0.741874 ) -evaluate($y_40 = $spacing * 0.597518 ) -evaluate($z_40 = $spacing * -0.304296 ) -evaluate ($x_41 = $spacing * -0.295061 ) -evaluate($y_41 = $spacing * 0.685750 ) -evaluate($z_41 = $spacing * 0.665347 ) -evaluate ($x_42 = $spacing * -0.253409 ) -evaluate($y_42 = $spacing * 0.686362 ) -evaluate($z_42 = $spacing * -0.681683 ) -evaluate ($x_43 = $spacing * 0.705633 ) -evaluate($y_43 = $spacing * 0.658011 ) -evaluate($z_43 = $spacing * 0.262875 ) -evaluate ($x_44 = $spacing * -0.593970 ) -evaluate($y_44 = $spacing * 0.762443 ) -evaluate($z_44 = $spacing * 0.256670 ) -evaluate ($x_45 = $spacing * 0.346338 ) -evaluate($y_45 = $spacing * 0.752609 ) -evaluate($z_45 = $spacing * -0.560027 ) -evaluate ($x_46 = $spacing * 0.220087 ) -evaluate($y_46 = $spacing * 0.832348 ) -evaluate($z_46 = $spacing * 0.508684 ) -evaluate ($x_47 = $spacing * -0.528692 ) -evaluate($y_47 = $spacing * 0.810318 ) -evaluate($z_47 = $spacing * -0.252724 ) -evaluate ($x_48 = $spacing * 0.390248 ) -evaluate($y_48 = $spacing * 0.920579 ) -evaluate($z_48 = $spacing * -0.015497 ) -evaluate ($x_49 = $spacing * -0.138475 ) -evaluate($y_49 = $spacing * 0.970894 ) -evaluate($z_49 = $spacing * 0.195419 ) -evaluate ($x_50 = $spacing * -0.035367 ) -evaluate($y_50 = $spacing * 0.953812 ) -evaluate($z_50 = $spacing * -0.298314 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_6 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_6 deleted file mode 100644 index 01a8663b5..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_6 +++ /dev/null @@ -1,18 +0,0 @@ -evaluate ($x_1 = $spacing * 0.734901 ) -evaluate($y_1 = $spacing * -0.678154 ) -evaluate($z_1 = $spacing * -0.005343 ) -evaluate ($x_2 = $spacing * -0.622947 ) -evaluate($y_2 = $spacing * -0.678147 ) -evaluate($z_2 = $spacing * 0.389940 ) -evaluate ($x_3 = $spacing * -0.268053 ) -evaluate($y_3 = $spacing * -0.283239 ) -evaluate($z_3 = $spacing * -0.920827 ) -evaluate ($x_4 = $spacing * 0.268063 ) -evaluate($y_4 = $spacing * 0.283239 ) -evaluate($z_4 = $spacing * 0.920825 ) -evaluate ($x_5 = $spacing * -0.734907 ) -evaluate($y_5 = $spacing * 0.678147 ) -evaluate($z_5 = $spacing * 0.005339 ) -evaluate ($x_6 = $spacing * 0.622944 ) -evaluate($y_6 = $spacing * 0.678154 ) -evaluate($z_6 = $spacing * -0.389934 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_7 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_7 deleted file mode 100644 index 13448c7a9..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_7 +++ /dev/null @@ -1,21 +0,0 @@ -evaluate ($x_1 = $spacing * 0.630545 ) -evaluate($y_1 = $spacing * -0.770433 ) -evaluate($z_1 = $spacing * -0.094055 ) -evaluate ($x_2 = $spacing * -0.641872 ) -evaluate($y_2 = $spacing * -0.588059 ) -evaluate($z_2 = $spacing * 0.492125 ) -evaluate ($x_3 = $spacing * -0.215812 ) -evaluate($y_3 = $spacing * -0.473463 ) -evaluate($z_3 = $spacing * -0.853966 ) -evaluate ($x_4 = $spacing * 0.608439 ) -evaluate($y_4 = $spacing * -0.000000 ) -evaluate($z_4 = $spacing * 0.793601 ) -evaluate ($x_5 = $spacing * -0.768662 ) -evaluate($y_5 = $spacing * 0.473463 ) -evaluate($z_5 = $spacing * -0.430106 ) -evaluate ($x_6 = $spacing * 0.641885 ) -evaluate($y_6 = $spacing * 0.588059 ) -evaluate($z_6 = $spacing * -0.492108 ) -evaluate ($x_7 = $spacing * -0.254522 ) -evaluate($y_7 = $spacing * 0.770433 ) -evaluate($z_7 = $spacing * 0.584510 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_8 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_8 deleted file mode 100644 index 6616657ef..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_8 +++ /dev/null @@ -1,24 +0,0 @@ -evaluate ($x_1 = $spacing * 0.418929 ) -evaluate($y_1 = $spacing * -0.900532 ) -evaluate($z_1 = $spacing * -0.116362 ) -evaluate ($x_2 = $spacing * -0.454808 ) -evaluate($y_2 = $spacing * -0.640327 ) -evaluate($z_2 = $spacing * 0.618976 ) -evaluate ($x_3 = $spacing * -0.101394 ) -evaluate($y_3 = $spacing * -0.272325 ) -evaluate($z_3 = $spacing * -0.956848 ) -evaluate ($x_4 = $spacing * 0.645983 ) -evaluate($y_4 = $spacing * 0.012051 ) -evaluate($z_4 = $spacing * 0.763257 ) -evaluate ($x_5 = $spacing * -0.975089 ) -evaluate($y_5 = $spacing * -0.012051 ) -evaluate($z_5 = $spacing * -0.221486 ) -evaluate ($x_6 = $spacing * 0.895887 ) -evaluate($y_6 = $spacing * 0.272325 ) -evaluate($z_6 = $spacing * -0.351036 ) -evaluate ($x_7 = $spacing * -0.339685 ) -evaluate($y_7 = $spacing * 0.640327 ) -evaluate($z_7 = $spacing * 0.688909 ) -evaluate ($x_8 = $spacing * -0.089822 ) -evaluate($y_8 = $spacing * 0.900532 ) -evaluate($z_8 = $spacing * -0.425410 ) diff --git a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_9 b/src/haddock/modules/sampling/rigidbody/cns/trans_vector_9 deleted file mode 100644 index 6d1a70b1f..000000000 --- a/src/haddock/modules/sampling/rigidbody/cns/trans_vector_9 +++ /dev/null @@ -1,27 +0,0 @@ -evaluate ($x_1 = $spacing * 0.520089 ) -evaluate($y_1 = $spacing * -0.851243 ) -evaluate($z_1 = $spacing * -0.069943 ) -evaluate ($x_2 = $spacing * -0.450573 ) -evaluate($y_2 = $spacing * -0.734380 ) -evaluate($z_2 = $spacing * 0.507612 ) -evaluate ($x_3 = $spacing * -0.209633 ) -evaluate($y_3 = $spacing * -0.475251 ) -evaluate($z_3 = $spacing * -0.854512 ) -evaluate ($x_4 = $spacing * 0.579259 ) -evaluate($y_4 = $spacing * -0.129555 ) -evaluate($z_4 = $spacing * 0.804782 ) -evaluate ($x_5 = $spacing * -0.984713 ) -evaluate($y_5 = $spacing * 0.000000 ) -evaluate($z_5 = $spacing * -0.174182 ) -evaluate ($x_6 = $spacing * 0.820182 ) -evaluate($y_6 = $spacing * 0.129555 ) -evaluate($z_6 = $spacing * -0.557241 ) -evaluate ($x_7 = $spacing * -0.490043 ) -evaluate($y_7 = $spacing * 0.475251 ) -evaluate($z_7 = $spacing * 0.730749 ) -evaluate ($x_8 = $spacing * -0.249103 ) -evaluate($y_8 = $spacing * 0.734380 ) -evaluate($z_8 = $spacing * -0.631375 ) -evaluate ($x_9 = $spacing * 0.464538 ) -evaluate($y_9 = $spacing * 0.851243 ) -evaluate($z_9 = $spacing * 0.244110 ) diff --git a/src/haddock/modules/topology/topoaa/cns/generate-topology.cns b/src/haddock/modules/topology/topoaa/cns/generate-topology.cns index be898cfcf..62882acd3 100644 --- a/src/haddock/modules/topology/topoaa/cns/generate-topology.cns +++ b/src/haddock/modules/topology/topoaa/cns/generate-topology.cns @@ -65,10 +65,10 @@ define( {===>} dbreak_cutoff=4.5; {* file containing patches to delete peptide links *} -{===>} prot_break_infile="RUN:toppar/protein_break.top"; +{===>} prot_break_infile="TOPPAR:protein_break.top"; {* file containing patches to delete nucleic acid links *} -{===>} dna_break_infile="RUN:toppar/dna_break.top"; +{===>} dna_break_infile="TOPPAR:dna_break.top"; {======================= automatic disulphide bonds ========================} @@ -147,76 +147,76 @@ define( {================== protein topology and parameter files ===================} {* protein topology file *} -{===>} prot_topology_infile="RUN:toppar/protein-allhdg5-4.top"; +{===>} prot_topology_infile="TOPPAR:protein-allhdg5-4.top"; {* protein linkage file *} -{===>} prot_link_infile="RUN:toppar/protein-allhdg5-4-noter.link"; +{===>} prot_link_infile="TOPPAR:protein-allhdg5-4-noter.link"; {* protein parameter file *} -{===>} prot_parameter_infile="RUN:toppar/protein-allhdg5-4.param"; +{===>} prot_parameter_infile="TOPPAR:protein-allhdg5-4.param"; {================ nucleic acid topology and parameter files =================} {* nucleic acid topology file *} -{===>} nucl_topology_infile="RUN:toppar/dna-rna-allatom-hj-opls-1.3.top"; +{===>} nucl_topology_infile="TOPPAR:dna-rna-allatom-hj-opls-1.3.top"; {* nucleic acid linkage file *} -{* use RUN:/toppar/dna-rna-pho.link for 5'-phosphate *} -{===>} nucl_link_infile="RUN:/toppar/dna-rna-1.3.link"; +{* use TOPPAR:toppar/dna-rna-pho.link for 5'-phosphate *} +{===>} nucl_link_infile="TOPPAR:dna-rna-1.3.link"; {* nucleic acid parameter file *} -{===>} nucl_parameter_infile="RUN:/toppar/dna-rna-allatom-hj-opls-1.3.param"; +{===>} nucl_parameter_infile="TOPPAR:dna-rna-allatom-hj-opls-1.3.param"; {================= carbohydrate topology and parameter files ===============} {* carbohydrate topology file *} -{===>} carbo_topology_infile="RUN:/toppar/carbohydrate.top"; +{===>} carbo_topology_infile="TOPPAR:carbohydrate.top"; {* carbohydrate parameter file *} -{===>} carbo_parameter_infile="RUN:/toppar/carbohydrate.param"; +{===>} carbo_parameter_infile="TOPPAR:carbohydrate.param"; {================= solvent topology and parameter files ====================} {* solvent topology file *} -{===>} solv_topology_infile="RUN:/toppar/water-allhdg5-4.top"; +{===>} solv_topology_infile="TOPPAR:water-allhdg5-4.top"; {* solvent parameter file *} -{===>} solv_parameter_infile="RUN:/toppar/water-allhdg5-4.param"; +{===>} solv_parameter_infile="TOPPAR:water-allhdg5-4.param"; {================= cofactor topology and parameter files ===================} {* co-factor topology file *} -{===>} cofac_topology_infile="RUN:/toppar/ligand.top"; +{===>} cofac_topology_infile="TOPPAR:ligand.top"; {* co-factor linkage file *} -{===>} cofac_link_infile="RUN:toppar/ligand.pep"; +{===>} cofac_link_infile="TOPPAR:ligand.pep"; {* co-factor parameter file *} -{===>} cofac_parameter_infile="RUN:/toppar/ligand.param"; +{===>} cofac_parameter_infile="TOPPAR:ligand.param"; {================= known ligands topology and parameter files ==============} {* ligands topology file *} -{===>} ligands_topology_infile="RUN:/toppar/fragment_probes.top"; +{===>} ligands_topology_infile="TOPPAR:fragment_probes.top"; {* ligands parameter file *} -{===>} ligands_parameter_infile="RUN:/toppar/fragment_probes.param"; +{===>} ligands_parameter_infile="TOPPAR:fragment_probes.param"; {===================== ion topology and parameter files ====================} {* ion topology file *} -{===>} ion_topology_infile="RUN:/toppar/ion.top"; +{===>} ion_topology_infile="TOPPAR:ion.top"; {* ion parameter file *} -{===>} ion_parameter_infile="RUN:/toppar/ion.param"; +{===>} ion_parameter_infile="TOPPAR:ion.param"; {===================== heme topology and parameter files ====================} {* heme topology file *} -{===>} heme_topology_infile="RUN:/toppar/hemes-allhdg.top"; +{===>} heme_topology_infile="TOPPAR:hemes-allhdg.top"; {* heme parameter file *} -{===>} heme_parameter_infile="RUN:/toppar/hemes-allhdg.param"; +{===>} heme_parameter_infile="TOPPAR:hemes-allhdg.param"; {===================== default number of histidines for patching ===========} @@ -381,7 +381,7 @@ end if ! patch clys refe=1=(resid 72) refe=2=(resid 148) end ! N-linked glycosylation patches -inline @RUN:bondglycans.cns +inline @MODULE:bondglycans.cns if ($delenph = true) then delete sele=(name H* and attr charge = 0) end @@ -402,11 +402,11 @@ else set message=off echo=off end end if -inline @RUN:/build-missing.cns +inline @MODULE:build-missing.cns if ( &auto_break = true ) then - inline @RUN:prot_break.cns - inline @RUN:dna_break.cns + inline @MODULE:prot_break.cns + inline @MODULE:dna_break.cns end if @@ -547,12 +547,12 @@ end if ! check for cyclic peptide ! check for covalently-linked hemeC -inline @RUN:covalheme.cns +inline @MODULE:covalheme.cns ! check for covalently-linked Acetylated Nter to CYS -inline @RUN:coval-ace-cys.cns +inline @MODULE:coval-ace-cys.cns evaluate ($ironclus=0) @@ -700,12 +700,12 @@ end if delete selection=( &atom_delete ) end -inline @RUN:build-missing.cns +inline @MODULE:build-missing.cns !check for histidine protonation state if auto mode on !but only for the first model if ($autohis = true) then - inline @RUN:auto-his.cns + inline @MODULE:auto-his.cns end if energy end @@ -796,7 +796,7 @@ do (segid = " ") (all) do (segid = $prot_segid_1) (all) write structure output=$output_psf_filename end -write coordinates output=$output_pdb_filename end +write coordinates format=pdbo output=$output_pdb_filename end display OUTPUT: $output_pdb_filename display OUTPUT: $output_psf_filename diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/carbohydrate.param b/src/haddock/modules/topology/topoaa/cns/toppar/carbohydrate.param deleted file mode 100644 index 9db1c6e54..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/carbohydrate.param +++ /dev/null @@ -1,250 +0,0 @@ -remarks file toppar/carbohydrate.param -REMARKS Parameter file for pyranose sugars -REMARKS Alexandre Bonvin - adapted to use unique atom types for sugar-specific atoms -REMARKS Joao Rodrigues 11-June-2020 -REMARKS Parameters updated to Feng, PLoS One, 2017 -REMARKS PMC 5726640 - -REMARKS Bill Weis 10-July-1988 -REMARKS Additions for atom type combinations not covered in PARAM19X.PRO. -REMARKS Needed additions are for ether oxygen and aliphatic carbon in all-atom -REMARKS representation used for sugars (type CC). Ditto for type HA. -REMARKS Values from J. Brady glucose parameters unless noted. -REMARKS These should be sufficient for refinement. - -REMARKS Additions 6-March-1992 Bill Weis -REMARKS New atom types CCA, CCE, OASfor the C1 & O1 positions to account -REMARKS for different BOND and ANGLe values due to the anomeric effect. -REMARKS More accurate equilibrium values for BOND ANGLe around this oxygen -REMARKS in glycosidic linkages. CCE for equatorial O1, CCA for -REMAKRS axial O1. For free sugar, keep OH1 as O1 atomtype; changed to OA -REMARKS for linkages. -REMARKS References: G.A. Jeffrey (1990) Acta Cryst B46, 89-103; -REMARKS K. Hirotsu & A.Shimada, (1974) Bull. Chem. Soc. Japan, 47, 1872-1879. - -REMARKS This set has been modified to be roughly consistent with -REMARKS the csd-derived protein parameters of Engh and Huber. -REMARKS New atom type CC6 for exocyclic 6 carbon -REMARKS Bill Weis 5/11/92 - -set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) -set message=off echo=off end - -checkversion 1.3 - -BOND CCS OES 1000.0 1.438 ! closer to crystal structures -BOND CCE OES 1000.0 1.428 -BOND CCA OES 1000.0 1.419 -BOND CCS CCS 1000.0 1.526 ! adjusted to Jeffries -BOND CCS CC6 1000.0 1.516 -BOND CCE CCS 1000.0 1.526 -BOND CCA CCS 1000.0 1.526 -BOND CCS HAS 1000.0 1.099 -BOND CC6 HAS 1000.0 1.099 -BOND CCE HAS 1000.0 1.099 -BOND CCA HAS 1000.0 1.099 -BOND CCS OH1 1000.0 1.420 -BOND CC6 OH1 1000.0 1.420 -BOND CCE OH1 1000.0 1.385 !force constant as for other exocylic OH -BOND CCA OH1 1000.0 1.398 ! " " " " " " " -BOND CCE OAS 1000.0 1.385 ! " " " " " " " -BOND CCA OAS 1000.0 1.398 ! " " " " " " " -BOND CCS OAS 1000.0 1.44 !force constant as for other exocylic OH -BOND CC6 OAS 1000.0 1.44 -BOND CCS NH1 1000.0 1.45 !as extended atom carbon-N -BOND CCE NH1 1000.0 1.45 !as extended atom carbon-N -BOND CCA NH1 1000.0 1.45 !as extended atom carbon-N -BOND CCS C 1000.0 1.52 !" " " " -C -BOND CCE C 1000.0 1.52 -BOND CCA C 1000.0 1.52 - - -ANGLe H OH1 CCS 500.0 109.35 -ANGLe H OH1 CC6 500.0 109.35 -ANGLe H OH1 CCE 500.0 109.35 -ANGLe H OH1 CCA 500.0 109.35 -ANGLe HAS CCS HAS 500.0 107.85 -ANGLe HAS CC6 HAS 500.0 107.85 -ANGLe HAS CCS CCS 500.0 108.72 -ANGLe HAS CC6 CCS 500.0 108.72 -ANGLe HAS CCS CC6 500.0 108.72 -ANGLe HAS CCS CCE 500.0 108.72 -ANGLe HAS CCS CCA 500.0 108.72 -ANGLe HAS CCE CCS 500.0 108.72 -ANGLe HAS CCA CCS 500.0 108.72 -ANGLe HAS CCS OH1 500.0 109.89 -ANGLe HAS CC6 OH1 500.0 109.89 -ANGLe HAS CCE OH1 500.0 109.89 -ANGLe HAS CCA OH1 500.0 109.89 -ANGLe HAS CCS OAS 500.0 109.89 -ANGLe HAS CC6 OAS 500.0 109.89 -ANGLe HAS CCE OAS 500.0 109.89 -ANGLe HAS CCA OAS 500.0 109.89 -ANGLe HAS CCS OES 500.0 107.24 -ANGLe HAS CCE OES 500.0 107.24 -ANGLe HAS CCA OES 500.0 107.24 -ANGLe CCS CCS CCS 500.0 110.40 -ANGLe CCS CCS CC6 500.0 112.50 -ANGLe CCE CCS CCS 500.0 110.40 -ANGLe CCA CCS CCS 500.0 110.40 -ANGLe CCS CC6 OH1 500.0 111.20 -ANGLe CCS CCE OH1 500.0 109.70 -ANGLe CCS CCA OH1 500.0 109.70 -ANGLe CCE CCS OH1 500.0 109.70 -ANGLe CCA CCS OH1 500.0 109.70 -ANGLe CCS CCS OH1 500.0 109.70 -ANGLe CCS CCS OES 500.0 110.00 -ANGLe CC6 CCS OES 500.0 107.20 -ANGLe CCS CCE OES 500.0 110.00 -ANGLe CCS CCA OES 500.0 110.00 -ANGLe CCS CCS OAS 500.0 109.70 -ANGLe CCS CC6 OAS 500.0 109.70 !guess for 1-6 links -ANGLe CCS CCE OAS 500.0 109.70 -ANGLe CCS CCA OAS 500.0 109.70 -ANGLe CCE CCS OAS 500.0 109.70 -ANGLe CCA CCS OAS 500.0 109.70 -ANGLe CCS OES CCE 500.0 112.0 -ANGLe CCS OES CCA 500.0 114.0 -ANGLe OES CCE OH1 500.0 108.0 -ANGLe OES CCE OAS 500.0 108.0 -ANGLe OES CCA OH1 500.0 112.1 -ANGLe OES CCA OAS 500.0 112.1 -ANGLe CCE OAS CCS 500.0 116.0 -ANGLe CCA OAS CCS 500.0 115.0 -ANGLe CCE OAS CC6 500.0 116.0 -ANGLe CCA OAS CC6 500.0 111.5 !alpha 1,6 link -ANGLe O C CCS 500.0 120.0 !Mo & Jensen, Acta B, 31, 2867 (1975), 8/30/93 -ANGLe C CCS HAS 500.0 109.5 ! 8/30/93 -ANGLe CCS CCS NH1 500.0 110.0 -ANGLe CCE CCS NH1 500.0 110.0 -ANGLe CCA CCS NH1 500.0 110.0 -ANGLe CCS CCE NH1 500.0 110.0 -ANGLe CCS CCA NH1 500.0 110.0 -ANGLe HAS CCS NH1 500.0 109.5 -ANGLe HAS CCE NH1 500.0 109.5 -ANGLe HAS CCA NH1 500.0 109.5 -ANGLe CCS NH1 H 500.0 120.0 -ANGLe CCE NH1 H 500.0 120.0 -ANGLe CCA NH1 H 500.0 120.0 -ANGLe CCS NH1 C 500.0 120.0 -ANGLe CCE NH1 C 500.0 120.0 -ANGLe CCA NH1 C 500.0 120.0 -ANGLe NH1 CCS OES 500.0 110.7 !A complete guess -ANGLe NH1 CCE OES 500.0 110.7 !A complete guess -ANGLe NH1 CCA OES 500.0 110.7 !A complete guess -ANGLe NH1 C CCS 500.0 117.5 -ANGLe C CCE OH1 500.0 109.5 !A complete guess for SIA O2 -ANGLe C CCA OH1 500.0 109.5 !A complete guess for SIA O2 -ANGLe C CCE OAS 500.0 109.5 !A complete guess for SIA O2 -ANGLe C CCA OAS 500.0 109.5 !A complete guess for SIA O2 -ANGLe O C CCE 500.0 121.5 -ANGLe O C CCA 500.0 121.5 -ANGLe C CCE HAS 500.0 109.5 -ANGLe C CCA HAS 500.0 109.5 -ANGLe CCE C OC 500.0 118.75 -ANGLe CCA C OC 500.0 118.75 -ANGLe C CCE OES 500.0 107.24 -ANGLe C CCA OES 500.0 107.24 -ANGLe C CCE CCS 500.0 108.72 -ANGLe C CCA CCS 500.0 108.72 - - -DIHEdral X CCS CCS X 2.0 3 0.0 -DIHEdral X CCS CC6 X 2.0 3 0.0 -DIHEdral X CCE CCS X 2.0 3 0.0 -DIHEdral X CCA CCS X 2.0 3 0.0 -DIHEdral X CCS OH1 X 2.0 3 0.0 -DIHEdral X CC6 OH1 X 2.0 3 0.0 -DIHEdral X CCE OH1 X 2.0 3 0.0 -DIHEdral X CCA OH1 X 2.0 3 0.0 -DIHEdral X CCS OAS X 2.0 3 0.0 -DIHEdral X CC6 OAS X 2.0 3 0.0 -DIHEdral X CCE OAS X 2.0 3 0.0 -DIHEdral X CCA OAS X 2.0 3 0.0 -DIHEdral X CCS OES X 2.0 3 0.0 -DIHEdral X CCE OES X 2.0 3 0.0 -DIHEdral X CCA OES X 2.0 3 0.0 -DIHEdral HAS CCS NH1 H 2.0 3 180.0 !for NAG and NANA -DIHEdral X CCS NH1 X 2.0 3 0.0 !beta link to Asn Nd1 -DIHEdral X CCE NH1 X 2.0 3 0.0 !beta link to Asn Nd1 -DIHEdral X CCA NH1 X 2.0 3 0.0 !beta link to Asn Nd1 -DIHEdral X C CCE X 2.0 3 0.0 -DIHEdral X C CCA X 2.0 3 0.0 -DIHEdral X C CCS X 2.0 3 0.0 ! N-acetyl in NAG, 8/30/93 -DIHEdral CCS NH1 C CCS 2.0 2 0.0 ! peptide plane in NAG - ! guess - PDA 8/99 - -IMPRoper CCS X X CCS 500.0 0 35.26439 -IMPRoper CCE X X CCS 500.0 0 35.26439 -IMPRoper CCA X X CCS 500.0 0 35.26439 -IMPRoper OH1 X X CCS 500.0 0 35.26439 -IMPRoper OH1 X X CCE 500.0 0 35.26439 -IMPRoper OH1 X X CCA 500.0 0 35.26439 -IMPRoper OAS X X CCS 500.0 0 35.26439 -IMPRoper OAS X X CCE 500.0 0 35.26439 -IMPRoper OAS X X CCA 500.0 0 35.26439 -IMPRoper CCS X X OES 500.0 0 35.26439 -IMPRoper CCE X X OES 500.0 0 35.26439 -IMPRoper CCA X X OES 500.0 0 35.26439 -IMPRoper C X X CCE 500.0 0 0.0 !NANA acid planarity -IMPRoper C X X CCA 500.0 0 0.0 !NANA acid planarity -IMPRoper HAS OES OH1 CCS 500.00 0 67.6 -IMPRoper HAS OH1 OES CCS 500.00 0 67.7 !beta-D C1 -IMPRoper C OH1 OES CCS 500.00 0 67.7 !SIA alpha-L C2 -IMPRoper C OH1 CCS OES 500.00 0 67.7 !SIA alpha-L C2 -IMPRoper OH1 C CCS OES 500.00 0 67.7 !SIA beta-L C2 -IMPRoper HAS OH1 CCA CCS 500.00 0 66.8 !MAN,FUC C2 -IMPRoper HAS OH1 CCE CCS 500.00 0 66.8 -IMPRoper HAS OAS CCA CCS 500.00 0 66.8 -IMPRoper HAS OAS CCE CCS 500.00 0 66.8 -IMPRoper HAS CCA OH1 CCS 500.00 0 66.8 !GLC,GLA,FCA,XYP C2 -IMPRoper HAS CCE OH1 CCS 500.00 0 66.8 -IMPRoper HAS CCA OAS CCS 500.00 0 66.8 -IMPRoper HAS CCE OAS CCS 500.00 0 66.8 -IMPRoper HAS HAS CCE CCS 500.00 0 70.3 !SIA C3 -IMPRoper HAS HAS CCS CCE 500.00 0 70.3 !SIA C3 -IMPRoper HAS HAS CCA CCS 500.00 0 70.3 -IMPRoper HAS OH1 CCS CCS 500.00 0 66.9 !MAN,GLC,GLA,NAG,FCA,XYP C3 - A2G,FCA,SIA C4 - SIA C7,C8 -IMPRoper HAS OAS CCS CCS 500.00 0 66.9 -IMPRoper HAS CCS OH1 CCS 500.00 0 66.8 !FUC C3 MAN,GLC,GLA,NAG,FUC,XYP C4 -IMPRoper HAS CCS CCS OH1 500.00 0 66.8 !NGA C4 -IMPRoper HAS CCS OAS CCS 500.00 0 66.8 -IMPRoper HAS CCS OES CC6 500.00 0 66.8 !MAN,GLC,GLA,NAG,FCA C5 -IMPRoper HAS OES CCS CC6 500.00 0 66.8 !FUC C5 -IMPRoper HAS HAS OH1 CCS 500.00 0 70.3 !GLC,GLA,MAN,NAG,A2G C6 -IMPRoper HAS HAS OAS CCS 500.00 0 70.3 -IMPRoper HAS CCA NH1 CCS 500.00 0 66.8 !NAG,A2G C2 -IMPRoper HAS CCE NH1 CCS 500.00 0 66.8 -IMPRoper HAS CCS NH1 CCS 500.00 0 66.8 !SIA C5 -IMPRoper HAS CCS CCS OES 500.00 0 66.8 !SIA C6 -IMPRoper HAS HAS CCS OH1 500.00 0 70.3 !SIA C9 -IMPRoper HAS HAS OES CCS 500.00 0 70.3 !XYP C5 -IMPRoper HAS CCS CCS NH1 500.00 0 66.8 !SIA C5 -IMPRoper HAS CCS OES CCS 500.00 0 66.8 !SIA C6 -IMPRoper HAS HAS OH1 CCS 500.00 0 70.3 !SIA C9 -IMPRoper HAS HAS OES CCS 500.00 0 70.3 !XYP C5 -IMPRoper NH1 CCE H C 500.00 0 0.0 !B1N -IMPRoper HAS NH1 OES CCS 500.00 0 67.7 !B1N beta-D C1 -IMPRoper HAS OAS OES CCS 500.00 0 67.7 !B12,B14,A12L,A13L,A14L,A16L beta-D C1 -IMPRoper HAS OES OAS CCS 500.00 0 67.6 !A12,A13,A14,A16,B12L,B14L alpha-D C1 -IMPRoper C CCS NH1 O 500.00 0 0.0 !NAG,SIA planar -IMPRoper NH1 C CCS H 500.00 0 0.0 !NAG,SIA planar -IMPRoper CCS NH1 C CCS 500.00 0 180.0 !NAG,SIA trans peptide - - -{Asn-NAG} -ANGLe CH2E C NH1 500.00 116.3225 {Asn CB-CG-ND2} -IMPRoper C CH2E O NH1 500.00 0 0.0124 {Asn CG-CB-OD1-ND2} - -! Values matching the OPLS one for proteins -NONBonded HAS 0.050 0.500 0.004 0.500 -NONBONDed CCS 0.105 3.750 0.013 3.750 -NONBONDed CC6 0.105 3.750 0.013 3.750 -NONBONDed CCE 0.105 3.750 0.013 3.750 -NONBONDed CCA 0.105 3.750 0.013 3.750 -NONBONDed OES 0.210 2.960 0.021 2.960 -NONBONDed OAS 0.210 2.960 0.021 2.960 - -set message=$old_message echo=$old_echo end - - diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/dna-rna-allatom-hj-opls-1.3.param b/src/haddock/modules/topology/topoaa/cns/toppar/dna-rna-allatom-hj-opls-1.3.param deleted file mode 100644 index 86b11018d..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/dna-rna-allatom-hj-opls-1.3.param +++ /dev/null @@ -1,1247 +0,0 @@ -remarks file toppar/dna-rna-allatom.top -remarks dna-rna-allatom-hj-opls-1.3.param -remarks all-hydrogen dna/rna parameters using the OPLS force field - -!RNA PARAMETER FILE 'FRAMEWORK' FROM PARALLHDG.DNA AND ATOM NAMES -! AND HEAVY ATOM PARAMETERS FROM DNA-RNA.PARAM -!INCLUDES ALL NONEXCHANGEABLE HYDROGEN TERMS FOR BOND, ANGLE, AND -!IMPROPERS WITH ENERGY CONSTANT VARIABLES: $kchbond, $kchangle, AND $kchimpr. -!BOND, ANGLE, AND IMPROPERS WERE ESTIMATED FROM VALUES FROM THE STANDARD -!NUCLEOTIDES OF INSIGHTII 95.0 (BIOSYM/MOLECULAR SIMULATIONS). -!CREATED 2/24/96 -- JASON P. RIFE AND PETER B. MOORE -!ADDED OPLSX SECTION 6/2/07 -- HENRY JONKER -!ADAPTED/CLEANED FOR HADDOCK -- ALEXANDRE BONVIN - -set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) -set message=off echo=off end - - -if ( $exist_par_nonbonded = false ) then - evaluate ($par_nonbonded = "OPLSX") -end if - -checkversion 1.3 - - -evaluate ($kchbond = 2000) -evaluate ($kchangle = 1000) -evaluate ($kchimpr = 1000) - - -!the generic bonds were taken from param11.dna with 3*kq -BOND C5R OH 876.000 1.4300 ! 5' end -BOND C5D OH 876.000 1.4300 ! 5' end -BOND C3R OH 876.000 1.4300 ! 3' end -BOND C3D OH 876.000 1.4300 ! 3' end -BOND O2R HO 1350.000 0.9572 - -!Phos. - combined RNA/DNA statistics used -! kq x_eq sigma -BOND P O1P 1489.209 1.485 ! 0.015 Phos -BOND P O2P 1489.209 1.485 ! 0.015 P -BOND P O5R 3350.720 1.593 ! 0.010 P -BOND P OH 3350.720 1.593 ! 0.010 P ! For 5pho patch -BOND P O3R 2326.889 1.607 ! 0.012 P - -!Sugars -!RNA statistics -BOND O5R C5R 1709.551 1.425 ! 0.014 Sugar -BOND C5R C4R 1982.674 1.510 ! 0.013 S -BOND C4R C3R 2769.190 1.524 ! 0.011 S -BOND C3R C2R 2769.190 1.525 ! 0.011 S -BOND C2R C1R 3350.720 1.528 ! 0.010 S -BOND O4R C1R 2326.888 1.414 ! 0.012 S -BOND O4R C4R 2326.888 1.453 ! 0.012 S -BOND O3R C3R 1982.674 1.423 ! 0.013 S -BOND C2R O2R 1982.674 1.413 ! 0.013 S - -!DNA statistics -BOND O5R C5D 1709.551 1.427 ! 0.014 Sugar -BOND C5R C4D 5235.500 1.511 ! 0.008 S -BOND C5D C4D 5235.500 1.511 ! 0.008 S -BOND C4D C3D 3350.720 1.528 ! 0.010 S -BOND C3D C2D 3350.720 1.518 ! 0.010 S -BOND C2D C1D 1709.551 1.521 ! 0.014 S -BOND O4D C1D 1982.674 1.420 ! 0.013 S -BOND O4D C4D 2769.190 1.446 ! 0.011 S -BOND O3R C3D 1982.674 1.431 ! 0.013 S -BOND C4D C3R 3350.720 1.528 ! 0.010 S ! for 3ter terminus -BOND C3R C2D 3350.720 1.518 ! 0.010 S ! for 3ter terminus - -!hydrogen/carbon -BOND C4R HR $kchbond 1.09 -BOND C3R HR $kchbond 1.09 -BOND C2R HR $kchbond 1.09 -BOND C1R HR $kchbond 1.09 -BOND C5R HR $kchbond 1.09 - -BOND C4D HR $kchbond 1.09 -BOND C3D HR $kchbond 1.09 -BOND C2D HR $kchbond 1.09 -BOND C1D HR $kchbond 1.09 -BOND C5D HR $kchbond 1.09 - -!Bases -!base specific bonds taken from param11.dna , 3*kq -BOND O2U HO 1350.000 0.957 ! UR -BOND HN NNA 1416.000 1.010 ! URA -BOND HN N1T 1416.000 1.010 ! Infer. -BOND HN N1C 1416.000 1.010 -BOND HN N9G 1416.000 1.010 -BOND HN N9A 1416.000 1.010 -BOND HN N9P 1416.000 1.010 -BOND HN N3U 1416.000 1.010 -BOND HN N3T 1416.000 1.010 -BOND H2 N2 1416.000 1.010 -BOND H2 N4C 1416.000 1.010 -BOND H2 N2G 1416.000 1.010 -BOND H2 N6A 1416.000 1.010 - -BOND HO OH 1350.000 0.960 ! PARAM7 (IR stretch 3400 cm-1) - -!Base sugar joint bonds (scale from sugar) -! kq x_eq sigma -BOND C1R N1T 1709.551 1.473 ! 0.014 Base -BOND C1R N1U 4136.691 1.469 ! 0.009 B -BOND C1R N1C 2326.889 1.470 ! 0.012 B -BOND C1R N9G 4136.691 1.459 ! 0.009 B -BOND C1R N9A 3350.720 1.462 ! 0.010 B -BOND C1R N9P 3350.720 1.462 ! 0.010 B - -BOND C1D N1T 1709.551 1.473 ! 0.014 B !DNA -BOND C1D N1U 4136.691 1.469 ! 0.009 B -BOND C1D N1C 2326.889 1.470 ! 0.012 B -BOND C1D N9G 4136.691 1.459 ! 0.009 B -BOND C1D N9A 3350.720 1.462 ! 0.010 B -BOND C1D N9P 3350.720 1.462 ! 0.010 B - -!cytosine kq x_eq sigma -BOND C2C ON 1370.370 1.240 !0.009 B -BOND C4C N4C 1370.370 1.335 !0.009 B -BOND N1C C2C 1110.000 1.397 !0.010 B -BOND N1C C6C 3083.333 1.367 !0.006 B -BOND C2C NC 1734.375 1.353 !0.008 B -BOND NC C4C 2265.306 1.335 !0.007 B -BOND C4C C5C 1734.375 1.425 !0.008 B -BOND C5C C6C 1734.375 1.339 !0.008 B -BOND C5C HR $kchbond 1.09 -BOND C6C HR $kchbond 1.09 - -!baseJ kq x_eq sigma -BOND C5T C3J 1734.375 1.339 !0.008 B -BOND N3T HN 1416.000 1.010 -BOND OH H4J 1350.000 0.9572 - -!thymine -BOND N1T C2T 1734.375 1.376 !0.008 B -BOND C2T N3T 1734.375 1.373 !0.008 B -BOND N3T C4T 1734.375 1.382 !0.008 B -BOND C4T C5T 1370.370 1.445 !0.009 B -BOND C5T C6T 2265.306 1.339 !0.007 B -BOND C6T N1T 2265.306 1.378 !0.007 B -BOND C2T ON 1734.375 1.220 !0.008 B -BOND C4T ON 1370.370 1.228 !0.009 B -BOND C5T CC3E 3083.333 1.496 !0.006 B -BOND C6T HR $kchbond 1.09 -BOND CC3E HR $kchbond 1.09 - -!basej -BOND C3J H1J $kchbond 1.0969 -BOND C3J H2J $kchbond 1.0961 -BOND NJ HN 403.2 1.0129 -BOND CDJ H4J $kchbond 1.0817 -BOND C3J HCJ 330.6 1.0969 -BOND OH C3J 316.7 1.4233 -BOND C3J C3J 300.9 1.5375 -BOND C3J OSJ 308.6 1.4316 -BOND C3J CCJ 334.8 1.5015 -BOND CCJ CJ 371.0 1.4676 -BOND CCJ CDJ 500.9 1.3729 -BOND CJ NJ 427.6 1.3789 -BOND CJ OJ 637.7 1.2183 -BOND CDJ NJ 425.1 1.3807 -BOND NJ C3J 328.7 1.4619 - -!adenine -BOND NC C2A 1370.370 1.339 !0.009 B -BOND C2A N3A 1370.370 1.331 !0.009 B -BOND N3A C4A 3083.333 1.344 !0.006 B -BOND C4A C5A 2265.306 1.383 !0.007 B -BOND C5A C6A 1370.370 1.406 !0.009 B -BOND C6A NC 2265.306 1.351 !0.007 B -BOND C5A N7A 3083.333 1.388 !0.006 B -BOND N7A C8A 2265.306 1.311 !0.007 B -BOND C8A N9A 1734.375 1.373 !0.008 B -BOND N9A C4A 3083.333 1.374 !0.006 B -BOND C6A N6A 1734.375 1.335 !0.008 B -BOND C8A HR $kchbond 1.08 -BOND C2A HR $kchbond 1.09 - -!purine -BOND NC C2P 1370.370 1.339 !0.009 B -BOND C2P N3P 1370.370 1.331 !0.009 B -BOND N3P C4P 3083.333 1.344 !0.006 B -BOND C4P C5P 2265.306 1.383 !0.007 B -BOND C5P C6P 1370.370 1.406 !0.009 B -BOND C6P NC 2265.306 1.351 !0.007 B -BOND C5P N7P 3083.333 1.388 !0.006 B -BOND N7P C8P 2265.306 1.311 !0.007 B -BOND C8P N9P 1734.375 1.373 !0.008 B -BOND N9P C4P 3083.333 1.374 !0.006 B -BOND C6P HR $kchbond 1.09 !0.008 B -BOND C8P HR $kchbond 1.08 -BOND C2P HR $kchbond 1.09 - -!guanine -BOND NNA C2G 1734.375 1.373 !0.008 B -BOND C2G N3G 1734.375 1.323 !0.008 B -BOND N3G C4G 2265.306 1.350 !0.007 B -BOND C4G C5G 2265.306 1.379 !0.007 B -BOND C5G C6G 1110.000 1.419 !0.010 B -BOND C6G NNA 2265.306 1.391 !0.007 B -BOND C5G N7G 3083.333 1.388 !0.006 B -BOND N7G C8G 3083.333 1.305 !0.006 B -BOND C8G N9G 2265.306 1.374 !0.007 B -BOND N9G C4G 1734.375 1.375 !0.008 B -BOND C2G N2G 1110.000 1.341 !0.010 B -BOND C6G O6G 1370.370 1.237 !0.009 B -BOND C8G HR $kchbond 1.08 - -!uracil -BOND C2U ON 1370.370 1.219 !0.009 B -BOND C4U ON 1734.375 1.232 !0.008 B -BOND N1U C2U 1370.370 1.381 !0.009 B -BOND N1U C6U 1370.370 1.375 !0.009 B -BOND C2U N3U 2265.306 1.373 !0.007 B -BOND N3U C4U 1370.370 1.380 !0.009 B -BOND C4U C5U 1370.370 1.431 !0.009 B -BOND C5U C6U 1370.370 1.337 !0.009 B -BOND C5U HR $kchbond 1.09 -BOND C6U HR $kchbond 1.09 - -!Phos. -!the ANGLe s were taken from param11.dna with 3*kq -ANGLe HO OH C5R 139.500 107.300 -ANGLe HO O5R C5R 139.500 107.300 -ANGLe HO OH C5D 139.500 107.300 -ANGLe HO O5R C5D 139.500 107.300 -ANGLe HO O3R P 139.500 107.300 -ANGLe HO OH P 139.500 107.300 ! For 5pho patch -ANGLe HO O2R C2R 139.500 107.300 -ANGLe OH P O3R 144.300 102.600 ! -ANGLe OH P O5R 144.300 102.600 ! -ANGLe OH P O1P 296.700 108.230 ! -ANGLe OH P O2P 296.700 108.230 ! -ANGLe OH C5R C4R 210.000 112.000 ! -ANGLe OH C5D C4D 210.000 112.000 ! -ANGLe OH C5R C4D 210.000 112.000 ! -ANGLe C4D C3D OH 139.500 111.000 ! -ANGLe C4R C3R OH 139.500 111.000 ! -ANGLe C2D C3D OH 139.500 111.000 ! -ANGLe C2R C3R OH 139.500 111.000 ! -ANGLe C3R OH HO 139.500 107.300 ! -ANGLe C3D OH HO 139.500 107.300 ! -ANGLe C4D C3R OH 139.500 111.000 ! for 3ter terminus -ANGLe C2D C3R OH 139.500 111.000 ! for 3ter terminus - -!Phos. - combined RNA/DNA statistics used -! kq x_eq sigma -ANGLe O1P P O2P 1337.074 119.600 !1.5 P -ANGLe O5R P O1P 357.719 108.100 !2.9 P -ANGLe O5R P O2P 412.677 108.300 !2.7 P -ANGLe O3R P O5R 833.356 104.000 !1.9 P -ANGLe O2P P O3R 293.791 108.300 !3.2 P -ANGLe O1P P O3R 293.791 107.400 !3.2 P - -ANGLe O5R C5R C4R 1534.906 110.200 !1.4 P -ANGLe P O5R C5R 1175.163 120.900 !1.6 P -ANGLe P O3R C3R 2089.178 119.700 !1.2 P - -ANGLe O5R C5R C4D 1534.906 110.200 !1.4 P !DNA -ANGLe O5R C5D C4D 1534.906 110.200 !1.4 P !DNA -ANGLe P O5R C5D 1175.163 120.900 !1.6 P -ANGLe P O3R C3D 2089.178 119.700 !1.2 P - -!Sugars -!RNA statistics -! kq x_eq sigma -ANGLe O4R C4R C3R 561.212 105.500 !1.4 S -ANGLe C5R C4R C3R 488.878 115.500 !1.5 S -ANGLe C5R C4R O4R 561.212 109.200 !1.4 S -ANGLe C1R O4R C4R 1357.996 109.600 !0.9 S -ANGLe C4R C3R C2R 1099.976 102.700 !1.0 S -ANGLe C3R C2R C1R 1357.996 101.500 !0.9 S -ANGLe O4R C1R C2R 561.212 106.400 !1.4 S -ANGLe N1T C1R C2R 429.678 113.400 !1.6 S -ANGLe N1C C1R C2R 429.678 113.400 !1.6 S -ANGLe N1U C1R C2R 429.678 113.400 !1.6 S -ANGLe N9G C1R C2R 429.678 113.400 !1.6 S -ANGLe N9A C1R C2R 429.678 113.400 !1.6 S -ANGLe N9P C1R C2R 429.678 113.400 !1.6 S -ANGLe O4R C1R N1T 1099.976 108.200 !1.0 S -ANGLe O4R C1R N1C 1099.976 108.200 !1.0 S -ANGLe O4R C1R N1U 1099.976 108.200 !1.0 S -ANGLe O4R C1R N9A 1099.976 108.200 !1.0 S -ANGLe O4R C1R N9P 1099.976 108.200 !1.0 S -ANGLe O4R C1R N9G 1099.976 108.200 !1.0 S -ANGLe C1R C2R O2R 357.719 110.600 !2.9 S scale from phos. -ANGLe C3R C2R O2R 357.719 113.300 !2.9 S scale from phos. -ANGLe C4R C3R O3R 445.032 110.500 !2.6 S scale from phos. -ANGLe C2R C3R O3R 383.726 111.000 !2.8 S scale from phos. - -!DNA statistics -ANGLe O4D C4D C3D 1099.976 105.600 !1.0 S -ANGLe C5D C4D C3D 488.878 114.700 !1.5 S -ANGLe C5R C4D C3D 488.878 114.700 !1.5 S -ANGLe C5D C4D O4D 429.678 109.400 !1.6 S -ANGLe C5R C4D O4D 429.678 109.400 !1.6 S -ANGLe C1D O4D C4D 650.874 109.700 !1.3 S -ANGLe C4D C3D C2D 1099.976 103.200 !1.0 S -ANGLe C3D C2D C1D 650.874 102.700 !1.3 S -ANGLe O4D C1D C2D 909.071 106.100 !1.1 S -ANGLe N1T C1D C2D 488.878 114.200 !1.5 S -ANGLe N1C C1D C2D 488.878 114.200 !1.5 S -ANGLe N1U C1D C2D 488.878 114.200 !1.5 S -ANGLe N9G C1D C2D 488.878 114.200 !1.5 S -ANGLe N9A C1D C2D 488.878 114.200 !1.5 S -ANGLe N9P C1D C2D 488.878 114.200 !1.5 S -ANGLe O4D C1D N1T 1357.996 107.800 !0.9 S -ANGLe O4D C1D N1C 1357.996 107.800 !0.9 S -ANGLe O4D C1D N1U 1357.996 107.800 !0.9 S -ANGLe O4D C1D N9A 1357.996 107.800 !0.9 S -ANGLe O4D C1D N9P 1357.996 107.800 !0.9 S -ANGLe O4D C1D N9G 1357.996 107.800 !0.9 S -ANGLe C4D C3D O3R 621.574 110.300 !2.2 S scale from phos. -ANGLe C2D C3D O3R 412.677 110.600 !2.7 S scale from phos. -ANGLe O4D C4D C3R 1099.976 105.600 !1.0 S ! for 3ter terminus -ANGLe C5R C4D C3R 488.878 114.700 !1.5 S ! for 3ter terminus -ANGLe C5D C4D C3R 488.878 114.700 !1.5 S ! for 3ter terminus -ANGLe C4D C3R C2D 1099.976 103.200 !1.0 S ! for 3ter terminus -ANGLe C3R C2D C1D 650.874 102.700 !1.3 S ! for 3ter terminus -ANGLe C4D C3R O3R 621.574 110.300 !2.2 S ! for 3ter terminus -ANGLe C2D C3R O3R 412.677 110.600 !2.7 S ! for 3ter terminus - - -!Ribose terms involving non-exchageables -ANGLe OH C5R HR $kchangle 109.83 -ANGLe O5R C5R HR $kchangle 109.83 -ANGLe HR C5R HR $kchangle 109.11 -ANGLe C4R C5R HR $kchangle 109.11 -ANGLe C5R C4R HR $kchangle 107.93 -ANGLe HR C4R C3R $kchangle 107.13 -ANGLe HR C4R O4R $kchangle 113.74 -ANGLe HR C3R C4R $kchangle 111.35 -ANGLe HR C3R O3R $kchangle 105.87 -ANGLe HR C3R OH $kchangle 105.87 -ANGLe HR C3R C2R $kchangle 112.27 -ANGLe HR C2R C3R $kchangle 111.41 -ANGLe HR C2R O2R $kchangle 113.07 -ANGLe HR C2R C1R $kchangle 112.38 -ANGLe HR C1R C2R $kchangle 111.95 -ANGLe HR C1R N1C $kchangle 107.70 -ANGLe HR C1R N1U $kchangle 107.70 -ANGLe HR C1R N1T $kchangle 107.70 -ANGLe HR C1R N9A $kchangle 107.70 -ANGLe HR C1R N9P $kchangle 107.70 -ANGLe HR C1R N9G $kchangle 107.70 -ANGLe HR C1R O4R $kchangle 106.86 - -!Deoxyribose terms involving non-exchageables -! -ANGLe OH C5D HR $kchangle 109.70 -ANGLe O5R C5D HR $kchangle 109.70 -ANGLe HR C5D HR $kchangle 109.17 -ANGLe C4D C5D HR $kchangle 109.17 -ANGLe C4D C5R HR $kchangle 109.17 -ANGLe C5D C4D HR $kchangle 107.78 -ANGLe C5R C4D HR $kchangle 107.78 -ANGLe HR C4D C3D $kchangle 106.91 -ANGLe HR C4D C3R $kchangle 106.91 ! for 3ter terminus -ANGLe HR C4D O4D $kchangle 112.98 -ANGLe HR C3D C4D $kchangle 111.16 -ANGLe HR C3R C4D $kchangle 111.16 -ANGLe HR C3D O3R $kchangle 109.34 -ANGLe HR C3D OH $kchangle 109.34 -ANGLe HR C3D C2D $kchangle 111.98 -ANGLe HR C3R C2D $kchangle 111.98 ! for 3ter terminus -ANGLe HR C2D C3D $kchangle 111.36 -ANGLe HR C2D C3R $kchangle 111.36 ! for 3ter terminus -ANGLe HR C2D HR $kchangle 107.52 -ANGLe HR C2D C1D $kchangle 112.29 -ANGLe HR C1D C2D $kchangle 110.94 -ANGLe HR C1D N1C $kchangle 108.25 -ANGLe HR C1D N1U $kchangle 108.25 -ANGLe HR C1D N1T $kchangle 108.25 -ANGLe HR C1D N9A $kchangle 108.25 -ANGLe HR C1D N9P $kchangle 108.25 -ANGLe HR C1D N9G $kchangle 108.25 -ANGLe HR C1D O4D $kchangle 107.95 - -!Bases -!cytosine kq x_eq sigma -ANGLe C6C N1C C2C 2277.447 120.300 !0.40 B -ANGLe N1C C2C NC 743.656 119.200 !0.70 B -ANGLe C2C NC C4C 1457.566 119.900 !0.50 B -ANGLe NC C4C C5C 2277.447 121.900 !0.40 B -ANGLe C4C C5C C6C 1457.566 117.400 !0.50 B -ANGLe C5C C6C N1C 1457.566 121.000 !0.50 B -ANGLe N1C C2C ON 1012.199 118.900 !0.60 B -ANGLe NC C2C ON 743.656 121.900 !0.70 B -ANGLe NC C4C N4C 743.656 118.000 !0.70 B -ANGLe C5C C4C N4C 743.656 120.200 !0.70 B -ANGLe C6C N1C C1R 763.873 120.800 !1.20 B scale from sugar -ANGLe C2C N1C C1R 909.071 118.800 !1.10 B scale from sugar -ANGLe C6C N1C C1D 763.873 120.800 !1.20 B !DNA -ANGLe C2C N1C C1D 909.071 118.800 !1.10 B -ANGLe C4C N4C H2 $kchangle 120.000 !from param11.dna, 3*keq -ANGLe H2 N4C H2 $kchangle 120.000 -ANGLe N1C C6C HR $kchangle 119.63 -ANGLe C5C C6C HR $kchangle 119.36 -ANGLe C4C C5C HR $kchangle 121.54 -ANGLe C6C C5C HR $kchangle 121.54 - -!thymine kq x_eq sigma -ANGLe C6T N1T C2T 1457.566 121.300 !0.50 B -ANGLe N1T C2T N3T 1012.199 114.600 !0.60 B -ANGLe C2T N3T C4T 1012.199 127.200 !0.60 B -ANGLe N3T C4T C5T 1012.199 115.200 !0.60 B -ANGLe C4T C5T C6T 1012.199 118.000 !0.60 B -ANGLe C5T C6T N1T 1012.199 123.700 !0.60 B -ANGLe N1T C2T ON 569.362 123.100 !0.80 B -ANGLe N3T C2T ON 1012.199 122.300 !0.60 B -ANGLe N3T C4T ON 1012.199 119.900 !0.60 B -ANGLe C5T C4T ON 743.656 124.900 !0.70 B -ANGLe C4T C5T CC3E 1012.199 119.000 !0.60 B -ANGLe C6T C5T CC3E 1012.199 122.900 !0.60 B -ANGLe C6T N1T C1R 488.878 120.400 !1.50 B scale from sugar -ANGLe C2T N1T C1R 429.678 118.200 !1.60 B scale from sugar -ANGLe C6T N1T C1D 488.878 120.400 !1.50 B !DNA -ANGLe C2T N1T C1D 429.678 118.200 !1.60 B -ANGLe C2T N3T HN $kchangle 116.500 !from param11.dna, 3*keq -ANGLe C4T N3T HN $kchangle 116.500 -ANGLe C5T CC3E HR $kchangle 109.50 -ANGLe HR CC3E HR $kchangle 109.44 -ANGLe N1T C6T HR $kchangle 119.52 -ANGLe C5T C6T HR $kchangle 119.52 - -!baseJ -ANGLe C6T C5T C3J 1457.566 117.400 -ANGLe C4T C5T C3J 1457.566 117.400 -ANGLe C5T C3J OSJ 743.656 124.900 -ANGLe C5T C3J H1J $kchangle 121.54 -ANGLe OH C3J H1J $kchangle 110.26 -ANGLe C3J C3J H1J $kchangle 109.56 -ANGLe C3J C3J H2J $kchangle 110.22 -ANGLe OSJ C3J H2J $kchangle 109.58 -ANGLe OSJ C3J H1J $kchangle 109.78 -ANGLe H1J C3J H1J $kchangle 109.58 -ANGLe CCJ C3J H1J $kchangle 109.64 -ANGLe CCJ CDJ H4J $kchangle 128.48 -ANGLe CJ NJ HN $kchangle 117.55 -ANGLe OH C3J C3J $kchangle 110.19 -ANGLe C3J C3J C3J $kchangle 111.51 -ANGLe C3J C3J OSJ $kchangle 107.97 -ANGLe C3J OSJ C3J $kchangle 112.48 -ANGLe C3J OH HO $kchangle 107.30 -ANGLe OSJ C3J OSJ $kchangle 108.29 -ANGLe OSJ C3J CCJ $kchangle 108.90 -ANGLe C3J CCJ CJ $kchangle 117.76 -ANGLe C3J CCJ CDJ $kchangle 119.45 -ANGLe CCJ CJ NJ $kchangle 112.70 -ANGLe CCJ CJ OJ $kchangle 123.93 -ANGLe CCJ CDJ NJ $kchangle 121.33 -ANGLe CJ CCJ CDJ $kchangle 121.35 -ANGLe CJ NJ CJ $kchangle 127.08 -ANGLe NJ CJ OJ $kchangle 123.05 -ANGLe NJ CJ NJ $kchangle 113.56 -ANGLe CDJ NJ C3J $kchangle 120.85 -ANGLe CDJ NJ CJ $kchangle 123.27 -ANGLe NJ C3J C3J $kchangle 111.61 -ANGLe NJ C3J OSJ $kchangle 109.13 -ANGLe C3J NJ CJ $kchangle 120.69 - - -!adenine kq x_eq sigma -ANGLe C6A NC C2A 1012.199 118.600 !0.60 B -ANGLe NC C2A N3A 1457.566 129.300 !0.50 B -ANGLe C2A N3A C4A 1457.566 110.600 !0.50 B -ANGLe N3A C4A C5A 743.656 126.800 !0.70 B -ANGLe C4A C5A C6A 1457.566 117.000 !0.50 B -ANGLe C5A C6A NC 1457.566 117.700 !0.50 B -ANGLe C4A C5A N7A 1457.566 110.700 !0.50 B -ANGLe C5A N7A C8A 1457.566 103.900 !0.50 B -ANGLe N7A C8A N9A 1457.566 113.800 !0.50 B -ANGLe C8A N9A C4A 2277.447 105.800 !0.40 B -ANGLe N9A C4A C5A 2277.447 105.800 !0.40 B -ANGLe N3A C4A N9A 569.362 127.400 !0.80 B -ANGLe C6A C5A N7A 743.656 132.300 !0.70 B -ANGLe NC C6A N6A 1012.199 118.600 !0.60 B -ANGLe C5A C6A N6A 569.362 123.700 !0.80 B -ANGLe C8A N9A C1R 339.499 127.700 !1.80 B scale from sugar -ANGLe C4A N9A C1R 339.499 126.300 !1.80 B scale from sugar -ANGLe C8A N9A C1D 339.499 127.700 !1.80 B !DNA -ANGLe C4A N9A C1D 339.499 126.300 !1.80 B -ANGLe C6A N6A H2 105.000 120.000 !from param11.dna, 3*keq -ANGLe H2 N6A H2 105.000 120.000 -ANGLe N7A C8A HR $kchangle 123.16 -ANGLe N9A C8A HR $kchangle 123.16 -ANGLe NC C2A HR $kchangle 115.54 -ANGLe N3A C2A HR $kchangle 115.54 - -!purine kq x_eq sigma -ANGLe C6P NC C2P 1012.199 118.600 !0.60 B -ANGLe NC C2P N3P 1457.566 129.300 !0.50 B -ANGLe C2P N3P C4P 1457.566 110.600 !0.50 B -ANGLe N3P C4P C5P 743.656 126.800 !0.70 B -ANGLe C4P C5P C6P 1457.566 117.000 !0.50 B -ANGLe C5P C6P NC 1457.566 117.700 !0.50 B -ANGLe C4P C5P N7P 1457.566 110.700 !0.50 B -ANGLe C5P N7P C8P 1457.566 103.900 !0.50 B -ANGLe N7P C8P N9P 1457.566 113.800 !0.50 B -ANGLe C8P N9P C4P 2277.447 105.800 !0.40 B -ANGLe N9P C4P C5P 2277.447 105.800 !0.40 B -ANGLe N3P C4P N9P 569.362 127.400 !0.80 B -ANGLe C6P C5P N7P 743.656 132.300 !0.70 B -ANGLe NC C6P HR $kchangle 115.54 !0.60 B -ANGLe C5P C6P HR $kchangle 115.54 !0.80 B -ANGLe C8P N9P C1R 339.499 127.700 !1.80 B scale from sugar -ANGLe C4P N9P C1R 339.499 126.300 !1.80 B scale from sugar -ANGLe C8P N9P C1D 339.499 127.700 !1.80 B !DNA -ANGLe C4P N9P C1D 339.499 126.300 !1.80 B -ANGLe N7P C8P HR $kchangle 123.16 -ANGLe N9P C8P HR $kchangle 123.16 -ANGLe NC C2P HR $kchangle 115.54 -ANGLe N3P C2P HR $kchangle 115.54 - -!guanine kq x_eq sigma -ANGLe C6G NNA C2G 1012.199 125.100 !0.60 B -ANGLe NNA C2G N3G 1012.199 123.900 !0.60 B -ANGLe C2G N3G C4G 1457.566 111.900 !0.50 B -ANGLe N3G C4G C5G 1457.566 128.600 !0.50 B -ANGLe C4G C5G C6G 1012.199 118.800 !0.60 B -ANGLe C5G C6G NNA 1457.566 111.500 !0.50 B -ANGLe C4G C5G N7G 2277.447 110.800 !0.40 B -ANGLe C5G N7G C8G 1457.566 104.300 !0.50 B -ANGLe N7G C8G N9G 1457.566 113.100 !0.50 B -ANGLe C8G N9G C4G 2277.447 106.400 !0.40 B -ANGLe N9G C4G C5G 2277.447 105.400 !0.40 B -ANGLe N3G C4G N9G 1012.199 126.000 !0.60 B -ANGLe C6G C5G N7G 1012.199 130.400 !0.60 B -ANGLe NNA C2G N2G 449.866 116.20 !0.90 B -ANGLe N3G C2G N2G 743.656 119.900 !0.70 B -ANGLe NNA C6G O6G 1012.199 119.900 !0.60 B -ANGLe C5G C6G O6G 1012.199 128.600 !0.60 B -ANGLe C8G N9G C1R 650.874 127.000 !1.30 B scale from sugar -ANGLe C4G N9G C1R 650.874 126.500 !1.30 B scale from sugar -ANGLe C8G N9G C1D 650.874 127.000 !1.30 B !DNA -ANGLe C4G N9G C1D 650.874 126.500 !1.30 B -ANGLe C2G N2G H2 105.000 120.000 !from param11.dna, 3*keq -ANGLe H2 N2G H2 105.000 120.000 -ANGLe C2G NNA HN 105.000 119.300 -ANGLe C6G NNA HN 105.000 119.300 -ANGLe N7G C8G HR $kchangle 122.91 -ANGLe N9G C8G HR $kchangle 122.91 - -!uracile kq x_eq sigma -ANGLe C6U N1U C2U 1012.199 121.000 !0.60 B -ANGLe N1U C2U N3U 1012.199 114.900 !0.60 B -ANGLe C2U N3U C4U 1012.199 127.000 !0.60 B -ANGLe N3U C4U C5U 1012.199 114.600 !0.60 B -ANGLe C4U C5U C6U 1012.199 119.700 !0.60 B -ANGLe C5U C6U N1U 1457.566 122.700 !0.50 B -ANGLe N1U C2U ON 743.656 122.800 !0.70 B -ANGLe N3U C2U ON 743.656 122.200 !0.70 B -ANGLe N3U C4U ON 743.656 119.400 !0.70 B -ANGLe C5U C4U ON 1012.199 125.900 !0.60 B -ANGLe C6U N1U C1R 561.212 121.200 !1.40 B -ANGLe C2U N1U C1R 763.872 117.700 !1.20 B -ANGLe C6U N1U C1D 561.212 121.200 !1.40 B !DNA -ANGLe C2U N1U C1D 763.872 117.700 !1.20 B -ANGLe C4U ON HO 105.000 120.000 !from param11.dna, 3*keq -ANGLe C2U N3U HN 105.000 116.500 -ANGLe C4U N3U HN 105.000 116.500 -ANGLe N1U C6U HR $kchangle 119.38 -ANGLe C5U C6U HR $kchangle 119.38 -ANGLe C4U C5U HR $kchangle 119.56 -ANGLe C6U C5U HR $kchangle 119.56 - - -!IMPRopers to keep the two purine rings parallel: -!guanine -IMPRoper C8G C4G C5G NNA 250.0 2 180.000 -IMPRoper C8G C5G C4G C2G 250.0 2 180.000 -IMPRoper N3G C4G C5G N7G 250.0 2 180.000 -IMPRoper C6G C5G C4G N9G 250.0 2 180.000 -!adenine -IMPRoper C8A C4A C5A N9A 250.0 2 180.000 ! WYE AND PATCHED RESIDUES -IMPRoper C8A C5A C4A C2A 250.0 2 180.000 -IMPRoper C8A C4A C5A NC 250.0 2 180.000 -IMPRoper N3A C4A C5A N7A 250.0 2 180.000 -IMPRoper C6A C5A C4A N9A 250.0 2 180.000 -!purine -IMPRoper C8P C4P C5P N9P 250.0 2 180.000 ! WYE AND PATCHED RESIDUES -IMPRoper C8P C5P C4P C2P 250.0 2 180.000 -IMPRoper C8P C4P C5P NC 250.0 2 180.000 -IMPRoper N3P C4P C5P N7P 250.0 2 180.000 -IMPRoper C6P C5P C4P N9P 250.0 2 180.000 - - -!other base specific non-exch hydrogen IMPRopers -IMPRoper HR C4C C6C C5C $kchimpr 0 0.000 -IMPRoper HR N1C C5C C6C $kchimpr 0 0.000 -IMPRoper HR C4U C6U C5U $kchimpr 0 0.000 -IMPRoper HR N1U C5U C6U $kchimpr 0 0.000 -IMPRoper HR N1T C5T C6T $kchimpr 0 0.000 -IMPRoper HR N7A N9A C8A $kchimpr 0 0.000 -IMPRoper HR NC N3A C2A $kchimpr 0 0.000 -IMPRoper HR N7P N9P C8P $kchimpr 0 0.000 -IMPRoper HR NC N3P C2P $kchimpr 0 0.000 -IMPRoper HR NC C5P C6P $kchimpr 0 0.000 -IMPRoper HR N7G N9G C8G $kchimpr 0 0.000 - -!Impropers for ribose chirality -IMPRoper HR C2R O4R N9A $kchimpr 0 -65.000!C1R -IMPRoper HR C2R O4R N9P $kchimpr 0 -65.000!C1R -IMPRoper HR C2R O4R N9G $kchimpr 0 -65.000!C1R -IMPRoper HR C2R O4R N1C $kchimpr 0 -65.000!C1R -IMPRoper HR C2R O4R N1U $kchimpr 0 -65.000!C1R -IMPRoper HR C2R O4R N1T $kchimpr 0 -65.000!C1R - -IMPRoper HR C3R C1R O2R $kchimpr 0 65.000!C2R -IMPRoper HR C4R C2R O3R $kchimpr 0 60.300!C3R -IMPRoper HR C4R C2R OH $kchimpr 0 60.300!C3R; TERMINAL RES -IMPRoper HR C5R C3R O4R $kchimpr 0 70.300!C4R -IMPRoper HR O5R HR C4R $kchimpr 0 72.000!C5R; -IMPRoper HR OH HR C4R $kchimpr 0 72.000!C5R; TERMINAL RES - -!Impropers for deoxyribose chirality -IMPRoper HR C2D O4D N9A $kchimpr 0 -65.280!C1D -IMPRoper HR C2D O4D N9P $kchimpr 0 -65.280!C1D -IMPRoper HR C2D O4D N9G $kchimpr 0 -65.280!C1D -IMPRoper HR C2D O4D N1C $kchimpr 0 -65.280!C1D -IMPRoper HR C2D O4D N1T $kchimpr 0 -65.280!C1D -IMPRoper HR C2D O4D N1U $kchimpr 0 -65.280!C1D - -IMPRoper HR C3D HR C1D $kchimpr 0 -73.500!C2D -IMPRoper HR C3R HR C1D $kchimpr 0 -73.500!C2D ! for 3ter terminus -IMPRoper HR C4D C2D O3R $kchimpr 0 62.660!C3D -IMPRoper HR C4D C2D OH $kchimpr 0 62.660!C3D; TERMINAL RES -IMPRoper HR C5R C3D O4D $kchimpr 0 70.220!C4D -IMPRoper HR C5R C3R O4D $kchimpr 0 70.220!C4D -IMPRoper HR C5D C3D O4D $kchimpr 0 70.220!C4D -IMPRoper HR C5D C3R O4D $kchimpr 0 70.220!C4D ! for 3ter terminus -IMPRoper HR O5R HR C4D $kchimpr 0 71.430!C5D; -IMPRoper HR OH HR C4D $kchimpr 0 71.430!C5D; TERMINAL RES - -!Impropers taken from param11.dna , 3*kq -IMPRoper C5R X X C2R 94.5 0 35.260 -IMPRoper C5R X X C1R 94.5 0 35.260 -IMPRoper OH X X C3R 94.5 0 35.260 -IMPRoper OH X X C4R 94.5 0 35.260 -IMPRoper OH X X C1R 94.5 0 35.260 -IMPRoper O3R X X C3R 94.5 0 35.260 -IMPRoper O5R X X C1R 94.5 0 35.260 -IMPRoper O2R X X C2R 94.5 0 35.260 -IMPRoper C4R O5R C1R N1T 94.5 0 35.260 -IMPRoper C4R O5R C1R N1C 94.5 0 35.260 -IMPRoper C4R O5R C1R N9G 94.5 0 35.260 -IMPRoper C4R O5R C1R N9A 94.5 0 35.260 -IMPRoper C4R O5R C1R N9P 94.5 0 35.260 -IMPRoper C5R O4R C3R C4R 94.5 0 35.260 -IMPRoper N1T C2R O4R C1R 94.5 0 35.260 -IMPRoper N1C C2R O4R C1R 94.5 0 35.260 -IMPRoper N9A C2R O4R C1R 94.5 0 35.260 -IMPRoper N9P C2R O4R C1R 94.5 0 35.260 -IMPRoper N9G C2R O4R C1R 94.5 0 35.260 -IMPRoper C4R O5R C1R N1U 94.5 0 35.260 -IMPRoper N1U C2R O4R C1R 94.5 0 35.260 - -IMPRoper C5D X X C2D 94.5 0 35.260 !DNA -IMPRoper C5D X X C1D 94.5 0 35.260 -IMPRoper OH X X C3D 94.5 0 35.260 -IMPRoper OH X X C3R 94.5 0 35.260 ! for 3ter terminus -IMPRoper OH X X C4D 94.5 0 35.260 -IMPRoper OH X X C1D 94.5 0 35.260 -IMPRoper O3R X X C3D 94.5 0 35.260 -IMPRoper O3R X X C3R 94.5 0 35.260 ! for 3ter terminus -IMPRoper O5R X X C1D 94.5 0 35.260 -IMPRoper C4D O5R C1D N1T 94.5 0 35.260 -IMPRoper C4D O5R C1D N1C 94.5 0 35.260 -IMPRoper C4D O5R C1D N9G 94.5 0 35.260 -IMPRoper C4D O5R C1D N9A 94.5 0 35.260 -IMPRoper C4D O5R C1D N9P 94.5 0 35.260 -IMPRoper C5D O4D C3D C4D 94.5 0 35.260 -IMPRoper C5D O4D C3R C4D 94.5 0 35.260 ! for 3ter terminus -IMPRoper N1T C2D O4D C1D 94.5 0 35.260 -IMPRoper N1C C2D O4D C1D 94.5 0 35.260 -IMPRoper N9A C2D O4D C1D 94.5 0 35.260 -IMPRoper N9P C2D O4D C1D 94.5 0 35.260 -IMPRoper N9G C2D O4D C1D 94.5 0 35.260 -IMPRoper C4D O5R C1D N1U 94.5 0 35.260 -IMPRoper N1U C2D O4D C1D 94.5 0 35.260 - -!the following impropers were taken from param11x.dna -!the higher kq was used to enforce the ring planarity -!cytosine -IMPRoper C4C X X ON 2400.0 0 0.000 -IMPRoper C4C X X N1C 250.0 0 0.000 -IMPRoper C6C X X NC 250.0 0 0.000 -IMPRoper C4C X X N2 2400.0 0 0.000 -IMPRoper C2C X X ON 2400.0 0 0.000 -!infer -IMPRoper C1R C2C C6C N1C 2400.0 0 0.000 -IMPRoper C1D C2C C6C N1C 2400.0 0 0.000 -IMPRoper N4C NC C5C C4C 2400.0 0 0.000 -IMPRoper C2C NC C4C C5C 250.0 0 0.000 -IMPRoper C5C C6C N1C C2C 250.0 0 0.000 -IMPRoper H2 C4C H2 N4C 250.0 0 0.000 -IMPRoper C5C C4C N4C H2 2000.0 0 0.000 - -!uracil -IMPRoper C4U X X ON 2400.0 0 0.000 -IMPRoper C4U X X N1U 250.0 0 0.000 -IMPRoper C6U X X N3U 250.0 0 0.000 -IMPRoper C4U X X N2 2400.0 0 0.000 -IMPRoper C2U X X ON 2400.0 0 0.000 -IMPRoper C1R C2U C6U N1U 2400.0 0 0.000 -IMPRoper C1D C2U C6U N1U 2400.0 0 0.000 -IMPRoper ON N3U C5U C4U 250.0 0 0.000 -IMPRoper C2U N3U C4U C5U 250.0 0 0.000 -IMPRoper C5U C6U N1U C2U 250.0 0 0.000 -IMPRoper H2 C4U H2 ON 250.0 0 0.000 -IMPRoper HN C2U C4U N3U 250.0 0 0.000 - -!thymidine -IMPRoper C4T X X ON 2400.0 0 0.000 -IMPRoper C4T X X N1T 250.0 0 0.000 -IMPRoper C6T X X N3T 250.0 0 0.000 -IMPRoper C4T X X N2 2400.0 0 0.000 -IMPRoper C2T X X ON 2400.0 0 0.000 -IMPRoper C1R C2T C6T N1T 2400.0 0 0.000 -IMPRoper C1D C2T C6T N1T 2400.0 0 0.000 -IMPRoper ON N3T C5T C4T 250.0 0 0.000 -IMPRoper C2T N3T C4T C5T 250.0 0 0.000 -IMPRoper C5T C6T N1T C2T 250.0 0 0.000 -IMPRoper H2 C4T H2 ON 250.0 0 0.000 -IMPRoper CC3E C4T C6T C5T 250.0 0 0.000 - -!basej -IMPRoper HR C6T C5T N1T 250.0 0 180.00 -IMPRoper HN C2T C4T NC 250.0 0 180.00 -IMPRoper HN N3T C2T C4T 250.0 0 180.00 -IMPRoper C4T C3J C5T C3J 250.0 0 180.00 -IMPRoper C3J C5T C4T C6T 250.0 0 180.00 -IMPRoper C5T N5Y C4T ON 250.0 0 180.00 -IMPRoper C2T C1D N1T C3J 250.0 0 180.00 -IMPRoper C5T HR C3J N1T 250.0 0 180.00 -IMPRoper NC N1T C2T ON 250.0 0 180.00 -IMPRoper H1J C3J OSJ C3J 500.0 0 66.8 -IMPRoper H1J OH C3J C3J 500.0 0 66.9 -IMPRoper H1J C3J OH C3J 500.0 0 66.8 -IMPRoper H1J H1J OH C3J 500.0 0 70.3 -IMPRoper H2J OSJ OSJ C3J 500.0 0 -67.6 - - -!infer -IMPRoper HN C2T C4T N3T 250.0 0 0.000 - -! The ring-spanning impropers have been left out. -!adenine -IMPRoper N2A N3A NC C2A 250.0 0 0.000 -IMPRoper H2 C2A H2 N2A 250.0 0 0.000 -IMPRoper C4A C5A N7A C8A 250.0 0 0.000 -IMPRoper C5A C4A N9A C8A 250.0 0 0.000 -IMPRoper C4A X X NC 250.0 0 0.000 -IMPRoper C2A X X N9A 250.0 0 0.000 -IMPRoper C2A X X C5A 250.0 0 0.000 -IMPRoper C6A C5A C4A N3A 250.0 0 0.000 -IMPRoper C5A X X N9A 250.0 0 0.000 -IMPRoper C6A X X N6A 2400.0 0 0.000 -IMPRoper H2 X X N6A 250.0 0 0.000 - -!infer -IMPRoper C1R C4A C8A N9A 2400.0 0 0.000 -IMPRoper C1D C4A C8A N9A 2400.0 0 0.000 -IMPRoper N9A C4A C5A N7A 250.0 0 0.000 -IMPRoper N7A C8A N9A C4A 250.0 0 0.000 -IMPRoper N3A C2A NC C6A 250.0 0 0.000 -IMPRoper C5A C6A N6A H2 2000.0 0 0.000 - -! The ring-spanning impropers have been left out. -!purine -IMPRoper N2P N3P NC C2P 250.0 0 0.000 -IMPRoper C4P C5P N7P C8P 250.0 0 0.000 -IMPRoper C5P C4P N9P C8P 250.0 0 0.000 -IMPRoper C4P X X NC 250.0 0 0.000 -IMPRoper C2P X X N9P 250.0 0 0.000 -IMPRoper C2P X X C5P 250.0 0 0.000 -IMPRoper C6P C5P C4P N3P 250.0 0 0.000 -IMPRoper C5P X X N9P 250.0 0 0.000 - -!infer -IMPRoper C1R C4P C8P N9P 2400.0 0 0.000 -IMPRoper C1D C4P C8P N9P 2400.0 0 0.000 -IMPRoper N9P C4P C5P N7P 250.0 0 0.000 -IMPRoper N7P C8P N9P C4P 250.0 0 0.000 -IMPRoper N3P C2P NC C6P 250.0 0 0.000 - -! The ring-spanning impropers have been left out. -!guanine -IMPRoper C4G C5G N7G C8G 250.0 0 0.000 -IMPRoper C5G C4G N9G C8G 250.0 0 0.000 -IMPRoper C4G X X NNA 250.0 0 0.000 -IMPRoper C2G X X N9G 250.0 0 0.000 -IMPRoper C2G X X C5G 250.0 0 0.000 -IMPRoper C6G C5G C4G N3G 250.0 0 0.000 -IMPRoper C5G X X N9G 250.0 0 0.000 -IMPRoper C6G X X O6G 2400.0 0 0.000 -IMPRoper C2G X X N2G 2400.0 0 0.000 - -!infer -IMPRoper C1R C4G C8G N9G 2400.0 0 0.000 -IMPRoper C1D C4G C8G N9G 2400.0 0 0.000 -IMPRoper N9G C4G C5G N7G 250.0 0 0.000 -IMPRoper N7G C8G N9G C4G 250.0 0 0.000 -IMPRoper N3G C2G NNA C6G 250.0 0 0.000 -IMPRoper H2 H2 C2G N2G 250.0 0 0.000 -IMPRoper HN C2G C6G NNA 2000.0 0 0.000 -IMPRoper N3G C2G N2G H2 2000.0 0 0.000 - -!dihedrals baseJ -DIHEdral X C3J OSJ X 2.0 3 0.0 - - -if ($par_nonbonded eq "PROLSQ") then -! type 2 x van der Waals radius correction applied for hbond -evaluate ($vdw_radius_C= 3.7) -evaluate ($vdw_radius_N= 3.0) {-0.1} -evaluate ($vdw_radius_O= 2.9) {-0.1} -evaluate ($vdw_radius_S= 3.6) -evaluate ($vdw_radius_FE= 2.4) -evaluate ($vdw_radius_H= 1.6) {!!!-0.8 MN} -evaluate ($vdw_radius_HH= 1.6) {-0.8} -evaluate ($vdw_radius_P= 3.8) -evaluate ($vdw_radius_I= 4.3) -evaluate ($vdw_radius_C_SP2= 3.4) - - -{ convert radii into sigmas } -evaluate ($vdw_radius_C = $vdw_radius_C / 2^(1/6)) -evaluate ($vdw_radius_N = $vdw_radius_N / 2^(1/6)) -evaluate ($vdw_radius_O = $vdw_radius_O / 2^(1/6)) -evaluate ($vdw_radius_S = $vdw_radius_S / 2^(1/6)) -evaluate ($vdw_radius_FE = $vdw_radius_FE / 2^(1/6)) -evaluate ($vdw_radius_H = $vdw_radius_H / 2^(1/6)) -evaluate ($vdw_radius_HH = $vdw_radius_HH / 2^(1/6)) -evaluate ($vdw_radius_P = $vdw_radius_P / 2^(1/6)) -evaluate ($vdw_radius_I = $vdw_radius_I / 2^(1/6)) -evaluate ($vdw_radius_C_SP2=$vdw_radius_C_SP2/ 2^(1/6)) - -{ compute 1-4 sigmas } -evaluate ($vdw_radius14_C = $vdw_radius_C -0.3/ 2^(1/6)) -evaluate ($vdw_radius14_N = $vdw_radius_N -0.3/ 2^(1/6)) -evaluate ($vdw_radius14_O = $vdw_radius_O -0.3/ 2^(1/6)) -evaluate ($vdw_radius14_S = $vdw_radius_S -0.3/ 2^(1/6)) -evaluate ($vdw_radius14_FE = $vdw_radius_FE -0.3/ 2^(1/6)) -evaluate ($vdw_radius14_H = $vdw_radius_H -0.3/ 2^(1/6)) -evaluate ($vdw_radius14_HH = $vdw_radius_HH -0.3/ 2^(1/6)) -evaluate ($vdw_radius14_P = $vdw_radius_P -0.3/ 2^(1/6)) -evaluate ($vdw_radius14_I = $vdw_radius_I -0.3/ 2^(1/6)) -evaluate ($vdw_radius14_C_SP2=$vdw_radius_C_SP2-0.3/ 2^(1/6)) - -evaluate ($vdw_eps=0.1) - -! -! eps sigma eps(1:4) sigma(1:4) -NONBonded C5R $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C1R $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C2R $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C3R $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C4R $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C - -NONBonded C5D $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C1D $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C2D $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C3D $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C4D $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C - -NONBonded HN $vdw_eps $vdw_radius_HH $vdw_eps $vdw_radius14_HH -NONBonded H2 $vdw_eps $vdw_radius_HH $vdw_eps $vdw_radius14_HH -NONBonded HO $vdw_eps $vdw_radius_HH $vdw_eps $vdw_radius14_HH -NONBonded HR $vdw_eps $vdw_radius_H $vdw_eps $vdw_radius14_H -! -NONBonded O3R $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded O4R $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded O4D $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded O5R $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded O1P $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded O2P $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded O1PH $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded O2PH $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O - -NONBonded P $vdw_eps $vdw_radius_P $vdw_eps $vdw_radius14_P - -NONBonded C2 $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C3 $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded CB $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded CE $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded CH $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C - -NONBonded N2 $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N3U $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded NNA $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded NB $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded NC $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N - -NONBonded NH2E $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded NS $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N1T $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N3T $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N1C $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N9A $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N9G $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N1U $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N - -NONBonded ON $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded O2R $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded OH $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded O5H $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O - -NONBonded SD $vdw_eps $vdw_radius_S $vdw_eps $vdw_radius14_S - -NONBonded C6C $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C5C $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C4C $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C2C $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C6U $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C5U $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C4U $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C2U $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C8A $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C6A $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C5A $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C4A $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C2A $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C8G $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C6G $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C5G $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C4G $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C2G $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C6T $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C5T $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C4T $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded C2T $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C - -NONBonded N4C $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded O4U $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded N7G $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N3G $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N2G $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N3A $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N7A $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded N6A $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N -NONBonded O6G $vdw_eps $vdw_radius_O $vdw_eps $vdw_radius14_O -NONBonded CC3E $vdw_eps $vdw_radius_C $vdw_eps $vdw_radius14_C -NONBonded N2A $vdw_eps $vdw_radius_N $vdw_eps $vdw_radius14_N - -NONBonded I5U $vdw_eps $vdw_radius_I $vdw_eps $vdw_radius14_I - - -elseif ($par_nonbonded eq "OPLSX") then -! these are OPLS values derived from W.L. Jorgensen. 2/92 -! included in 2007 by Henry Jonker -{ suggested values for refinement in H2O - NBONds - CUTNB=12 WMIN=1.5 - REPEl = 0.0 cdie shift - TOLErance = 0.5 NBXMOD = 5 - ctonnb=5.5 ctofnb=11.0 - END -} -evaluate ($repel_radius = 0.0) - -NONBonded C5R 0.050 3.800 0.006 3.800 ! opls CT -NONBonded C1R 0.050 3.800 0.006 3.800 ! opls CT -NONBonded C2R 0.050 3.800 0.006 3.800 ! opls CT -NONBonded C3R 0.050 3.800 0.006 3.800 ! opls CT -NONBonded C4R 0.050 3.800 0.006 3.800 ! opls CT - -NONBonded C5D 0.050 3.800 0.006 3.800 ! opls CT -NONBonded C1D 0.050 3.800 0.006 3.800 ! opls CT -NONBonded C2D 0.050 3.800 0.006 3.800 ! opls CT -NONBonded C3D 0.050 3.800 0.006 3.800 ! opls CT -NONBonded C4D 0.050 3.800 0.006 3.800 ! opls CT - -NONBonded H 0.050 0.500 0.004 0.500 -NONBonded HA 0.050 0.500 0.004 0.500 -NONBonded HR 0.050 0.500 0.004 0.500 -NONBonded HC 0.050 0.500 0.004 0.500 -NONBonded HN 0.050 0.500 0.004 0.500 -NONBonded H2 0.050 0.500 0.004 0.500 -NONBonded HO 0.050 0.500 0.004 0.500 - -NONBonded O3R 0.170 3.000 0.021 3.000 ! opls OS -NONBonded O4R 0.170 3.000 0.021 3.000 ! opls OS -NONBonded O4D 0.170 3.000 0.021 3.000 ! opls OS -NONBonded O5R 0.170 3.000 0.021 3.000 ! opls OS -NONBonded O1P 0.210 2.960 0.026 2.960 ! opls O2 -NONBonded O2P 0.210 2.960 0.026 2.960 ! opls O2 -NONBonded O2R 0.170 3.070 0.021 3.070 ! opls OH -NONBonded ON 0.210 2.960 0.026 2.960 ! opls O -NONBonded O6G 0.210 2.960 0.026 2.960 ! opls O - -NONBonded P 0.200 3.740 0.025 3.740 ! opls P - -NONBonded N2 0.170 3.250 0.021 3.250 ! opls N2 -NONBonded N4C 0.170 3.250 0.021 3.250 ! opls N2 -NONBonded N2G 0.170 3.250 0.021 3.250 ! opls N2 -NONBonded N6A 0.170 3.250 0.021 3.250 ! opls N2 - -NONBonded N3U 0.170 3.250 0.021 3.250 ! opls NA -NONBonded N3T 0.170 3.250 0.021 3.250 ! opls NA -NONBonded NNA 0.170 3.250 0.021 3.250 ! opls NA -NONBonded N1C 0.170 3.250 0.021 3.250 ! opls NA -NONBonded N9A 0.170 3.250 0.021 3.250 ! opls NA -NONBonded N9G 0.170 3.250 0.021 3.250 ! opls NA -NONBonded N1U 0.170 3.250 0.021 3.250 ! opls NA -NONBonded N1T 0.170 3.250 0.021 3.250 ! opls NA - -NONBonded N7G 0.170 3.250 0.021 3.250 ! opls NB -NONBonded N7A 0.170 3.250 0.021 3.250 ! opls NB - -NONBonded NC 0.170 3.250 0.021 3.250 ! opls NC -NONBonded N3G 0.170 3.250 0.021 3.250 ! opls NC -NONBonded N3A 0.170 3.250 0.021 3.250 ! opls NC - -NONBonded C6C 0.080 3.500 0.010 3.500 ! opls CM -NONBonded C5C 0.080 3.500 0.010 3.500 ! opls CM -NONBonded C4C 0.080 3.500 0.010 3.500 ! opls CA -NONBonded C2C 0.105 3.750 0.013 3.750 ! opls C -NONBonded C6U 0.080 3.500 0.010 3.500 ! opls CM -NONBonded C5U 0.080 3.500 0.010 3.500 ! opls CM -NONBonded C4U 0.105 3.750 0.013 3.750 ! opls C -NONBonded C2U 0.105 3.750 0.013 3.750 ! opls C -NONBonded C8A 0.080 3.500 0.010 3.500 ! opls CK -NONBonded C6A 0.080 3.500 0.010 3.500 ! opls CA -NONBonded C5A 0.080 3.500 0.010 3.500 ! opls CB -NONBonded C4A 0.080 3.500 0.010 3.500 ! opls CB -NONBonded C2A 0.080 3.500 0.010 3.500 ! opls CA -NONBonded C8G 0.080 3.500 0.010 3.500 ! opls CK -NONBonded C6G 0.105 3.750 0.013 3.750 ! opls C -NONBonded C5G 0.080 3.500 0.010 3.500 ! opls CB -NONBonded C4G 0.080 3.500 0.010 3.500 ! opls CB -NONBonded C2G 0.080 3.500 0.010 3.500 ! opls CA -NONBonded C6T 0.080 3.500 0.010 3.500 ! opls CM -NONBonded C5T 0.080 3.500 0.010 3.500 ! opls CM -NONBonded C4T 0.105 3.750 0.013 3.750 ! opls C -NONBonded C2T 0.105 3.750 0.013 3.750 ! opls C -NONBonded CC3E 0.080 3.500 0.010 3.500 ! opls CT - -! I don't know why the next ones are there; probably old parameters HJ -NONBonded C2 0.118 3.800 0.015 3.800 ! opls C2 -NONBonded C3 0.160 3.910 0.020 3.910 ! opls C3 -NONBonded CB 0.145 3.750 0.018 3.750 ! opls CB -NONBonded CE 0.080 3.500 0.010 3.500 ! opls CA -NONBonded CH 0.080 3.800 0.010 3.800 ! opls CH -NONBonded NB 0.170 3.250 0.021 3.250 ! opls NB -NONBonded NH2E 0.170 3.250 0.021 3.250 ! opls N2 -NONBonded NS 0.170 3.250 0.021 3.250 ! opls NA -NONBonded N2A 0.170 3.250 0.021 3.250 ! opls N2 -NONBonded OH 0.170 3.070 0.021 3.070 ! opls OH -NONBonded O5H 0.170 3.070 0.021 3.070 ! opls OH -NONBonded O4U 0.210 2.960 0.026 2.960 ! opls O -NONBonded O1PH 0.170 3.070 0.021 3.070 ! opls OH -NONBonded O2PH 0.170 3.070 0.021 3.070 ! opls OH -NONBonded SD 0.250 3.550 0.031 3.550 ! opls S - -!basej -NONBonded OH 0.210 3.066 0.105 3.066 -NONBonded C3J 0.109 3.400 0.055 3.400 -NONBonded OSJ 0.170 3.000 0.085 3.000 -NONBonded CCJ 0.086 3.400 0.043 3.400 -NONBonded CJ 0.086 3.400 0.043 3.400 -NONBonded NJ 0.170 3.250 0.085 3.250 -NONBonded OJ 0.210 2.960 0.105 2.960 -NONBonded CDJ 0.086 3.400 0.043 3.400 -NONBonded P 0.200 3.742 0.100 3.742 -NONBonded HO 0.000 0.000 0.000 0.000 -NONBonded H1J 0.016 2.471 0.008 2.471 -NONBonded H2J 0.016 2.293 0.008 2.293 -NONBonded HN 0.016 1.069 0.008 1.069 -NONBonded H4J 0.016 2.511 0.008 2.511 -NONBonded HCJ 0.016 2.650 0.008 2.650 - - -else -! Lennard-Jones parameters -! ------1-4------- -! epsilon sigma epsilon sigma -! (Kcal/mol) (A) (Kcal/mol) (A) -! Taken from Rossky Karplus and Rahman BIOPOLY (1979) -! 0.05 ADDED TO RADII TO IMPRoperOVE ON NUCL.ACID STACKING/LN -! -! eps sigma eps(1:4) sigma(1:4) -NONBonded C5R 0.0900 3.2970 0.0900 3.2970 -NONBonded C1R 0.0900 3.2970 0.0900 3.2970 -NONBonded C2R 0.0900 3.2970 0.0900 3.2970 -NONBonded C3R 0.0900 3.2970 0.0900 3.2970 -NONBonded C4R 0.0900 3.2970 0.0900 3.2970 - -NONBonded C5D 0.0900 3.2970 0.0900 3.2970 !DNA -NONBonded C1D 0.0900 3.2970 0.0900 3.2970 -NONBonded C2D 0.0900 3.2970 0.0900 3.2970 -NONBonded C3D 0.0900 3.2970 0.0900 3.2970 -NONBonded C4D 0.0900 3.2970 0.0900 3.2970 - -NONBonded HN 0.0045 1.6040 0.0045 1.6040 -NONBonded H2 0.0045 1.6040 0.0045 1.6040 -NONBonded HR 0.0045 1.6040 0.0045 1.6040 -! -! give it the same as th Hn from RKR -NONBonded HO 0.0045 1.6040 0.0045 1.6040 - -! -! THIS STILL IS AN EXTENDED ATOM -NONBonded O3R 0.2304 2.7290 0.2304 2.7290 -NONBonded O4R 0.2304 2.7290 0.2304 2.7290 -NONBonded O4D 0.2304 2.7290 0.2304 2.7290 -NONBonded O5R 0.2304 2.7290 0.2304 2.7290 -NONBonded O1P 0.2304 2.7290 0.2304 2.7290 -NONBonded O2P 0.2304 2.7290 0.2304 2.7290 -NONBonded P 0.5849 3.3854 0.5849 3.3854 - -!bases -NONBonded C2 0.0900 3.2970 0.0900 3.2970 -NONBonded C3 0.0900 3.2970 0.0900 3.2970 -NONBonded CB 0.0900 3.2970 0.0900 3.2970 -NONBonded CE 0.0900 3.2970 0.0900 3.2970 -NONBonded CH 0.0900 3.2970 0.0900 3.2970 - -NONBonded N2 0.1600 2.8591 0.1600 2.8591 -NONBonded N3U 0.1600 2.8591 0.1600 2.8591 -NONBonded N3T 0.1600 2.8591 0.1600 2.8591 -NONBonded NNA 0.1600 2.8591 0.1600 2.8591 -NONBonded NB 0.1600 2.8591 0.1600 2.8591 -NONBonded NC 0.1600 2.8591 0.1600 2.8591 - -NONBonded NH2E 0.1600 3.0291 0.1600 3.0291 -NONBonded NS 0.1600 2.8591 0.1600 2.8591 -NONBonded N1T 0.1600 2.8591 0.1600 2.8591 -NONBonded N1C 0.1600 2.8591 0.1600 2.8591 -NONBonded N9A 0.1600 2.8591 0.1600 2.8591 -NONBonded N9P 0.1600 2.8591 0.1600 2.8591 -NONBonded N9G 0.1600 2.8591 0.1600 2.8591 -NONBonded N1U 0.1600 2.8591 0.1600 2.8591 -NONBonded ON 0.2304 2.7290 0.2304 2.7290 -NONBonded O2R 0.2304 2.7290 0.2304 2.7290 -NONBonded OH 0.2304 2.5508 0.2304 2.5508 -NONBonded SD 0.3515 2.6727 0.3515 2.6727 ! G U E S S -NONBonded O2 0.2304 2.7290 0.2304 2.7290 - -! NEW -NONBonded C6C 0.0900 3.2970 0.0900 3.2970 -NONBonded C5C 0.0900 3.2970 0.0900 3.2970 -NONBonded C4C 0.0900 3.2970 0.0900 3.2970 -NONBonded C2C 0.0900 3.2970 0.0900 3.2970 -NONBonded C6U 0.0900 3.2970 0.0900 3.2970 -NONBonded C5U 0.0900 3.2970 0.0900 3.2970 -NONBonded C4U 0.0900 3.2970 0.0900 3.2970 -NONBonded C2U 0.0900 3.2970 0.0900 3.2970 -NONBonded C8A 0.0900 3.2970 0.0900 3.2970 -NONBonded C6A 0.0900 3.2970 0.0900 3.2970 -NONBonded C5A 0.0900 3.2970 0.0900 3.2970 -NONBonded C4A 0.0900 3.2970 0.0900 3.2970 -NONBonded C2A 0.0900 3.2970 0.0900 3.2970 -NONBonded C8P 0.0900 3.2970 0.0900 3.2970 -NONBonded C6P 0.0900 3.2970 0.0900 3.2970 -NONBonded C5P 0.0900 3.2970 0.0900 3.2970 -NONBonded C4P 0.0900 3.2970 0.0900 3.2970 -NONBonded C2P 0.0900 3.2970 0.0900 3.2970 -NONBonded C8G 0.0900 3.2970 0.0900 3.2970 -NONBonded C6G 0.0900 3.2970 0.0900 3.2970 -NONBonded C5G 0.0900 3.2970 0.0900 3.2970 -NONBonded C4G 0.0900 3.2970 0.0900 3.2970 -NONBonded C2G 0.0900 3.2970 0.0900 3.2970 -NONBonded C6T 0.0900 3.2970 0.0900 3.2970 -NONBonded C5T 0.0900 3.2970 0.0900 3.2970 -NONBonded C4T 0.0900 3.2970 0.0900 3.2970 -NONBonded C2T 0.0900 3.2970 0.0900 3.2970 -NONBonded N4C 0.1600 2.8591 0.1600 2.8591 -NONBonded O4U 0.2304 2.7290 0.2304 2.7290 -NONBonded N7G 0.1600 2.8591 0.1600 2.8591 -NONBonded N3G 0.1600 2.8591 0.1600 2.8591 -NONBonded N2G 0.1600 2.8591 0.1600 2.8591 -NONBonded N3A 0.1600 2.8591 0.1600 2.8591 -NONBonded N7A 0.1600 2.8591 0.1600 2.8591 -NONBonded N6A 0.1600 2.8591 0.1600 2.8591 -NONBonded O6G 0.2304 2.7290 0.2304 2.7290 -NONBonded CC3E 0.0900 3.2970 0.0900 3.2970 -NONBonded N2A 0.1600 2.8591 0.1600 2.8591 -NONBonded N2P 0.1600 2.8591 0.1600 2.8591 -NONBonded N3P 0.1600 2.8591 0.1600 2.8591 -NONBonded N7P 0.1600 2.8591 0.1600 2.8591 - -! special solute-solute hydrogen bonding potential parameters -!AEXP 4 -!REXP 6 - -!HAEX 4 - -!AAEX 2 -! "all" possible combinations of HB-pairs in nucleic acids: -! WELL DEPTHS DEEPENED BY 0.5 KCAL TO IMPROVE BASEPAIR ENERGIES /LN -! AND DISTANCES INCREASED BY 0.05 -! Emin Rmin -! (Kcal/mol) (A) -!hbond N* O* -14.0 2.95 -!hbond N* N* -14.5 3.05 -!hbond O* O* -15.75 2.80 -!hbond O* N* -15.50 2.90 - -! the following NBFIXes are for DNA-DNA hydrogen bonding - -! terms -! ------1-4------ -! A B A B -! [Kcal/(mol A^12)] [Kcal/(mol A^6)] -! -nbfix HO ON 0.05 0.1 0.05 0.1 -nbfix HO O3R 0.05 0.1 0.05 0.1 -nbfix HO O5R 0.05 0.1 0.05 0.1 -nbfix HO OH 0.05 0.1 0.05 0.1 -nbfix HO O2R 0.05 0.1 0.05 0.1 -nbfix HO NC 0.05 0.1 0.05 0.1 - - -nbfix HR ON 0.05 0.1 0.05 0.1 -nbfix HR O2 0.05 0.1 0.05 0.1 -nbfix HR O5R 0.05 0.1 0.05 0.1 -nbfix HR O4R 0.05 0.1 0.05 0.1 -nbfix HR O4D 0.05 0.1 0.05 0.1 -nbfix HR O3R 0.05 0.1 0.05 0.1 -nbfix HR O2R 0.05 0.1 0.05 0.1 -nbfix HR OH 0.05 0.1 0.05 0.1 -nbfix HR N7A 0.05 0.1 0.05 0.1 -nbfix HR N7P 0.05 0.1 0.05 0.1 -nbfix HR N7G 0.05 0.1 0.05 0.1 -nbfix HR N3A 0.05 0.1 0.05 0.1 -nbfix HR N3P 0.05 0.1 0.05 0.1 -nbfix HR N3G 0.05 0.1 0.05 0.1 - - -nbfix HN ON 0.05 0.1 0.05 0.1 -nbfix HN O2R 0.05 0.1 0.05 0.1 -nbfix HN OH 0.05 0.1 0.05 0.1 -nbfix HN NC 0.05 0.1 0.05 0.1 - -nbfix H2 ON 0.05 0.1 0.05 0.1 -nbfix H2 O2R 0.05 0.1 0.05 0.1 -nbfix H2 OH 0.05 0.1 0.05 0.1 - -nbfix H2 NC 0.05 0.1 0.05 0.1 - -end if - - -set message=$old_message echo=$old_echo end - diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/fragment_probes.param b/src/haddock/modules/topology/topoaa/cns/toppar/fragment_probes.param deleted file mode 100644 index 12c89f686..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/fragment_probes.param +++ /dev/null @@ -1,518 +0,0 @@ -Remarks Parameters for Fragment-based Ligand Binding Site Mapping -Remarks created by acpype (Rev: 7268) on Mon Apr 13 10:01:53 2015 - -set echo=false end - -{ Bonds: atomType1 atomType2 kb r0 } -BOND c__ n__ 478.2 1.3450 -BOND c__ o__ 648.0 1.2140 -BOND c__ c3__ 328.3 1.5080 -BOND c__ ca__ 349.7 1.4870 -BOND c__ h4__ 310.5 1.1123 -BOND c__ h5__ 319.4 1.1053 -BOND n__ hn__ 410.2 1.0090 -BOND c1__ c3__ 368.3 1.4700 -BOND c3__ n__ 330.6 1.4600 -BOND c3__ c3__ 303.1 1.5350 -BOND c3__ h1__ 335.9 1.0930 -BOND c3__ hc__ 337.3 1.0920 -BOND c3__ oh__ 314.1 1.4260 -BOND c3__ os__ 301.5 1.4390 -BOND ca__ ca__ 478.4 1.3870 -BOND ca__ ha__ 344.3 1.0870 -BOND ca__ oh__ 386.1 1.3620 -BOND n1__ c1__ 1014.5 1.1380 -BOND n3__ c3__ 320.6 1.4700 -BOND n3__ hn__ 394.1 1.0180 -BOND oh__ ho__ 369.6 0.9740 -{ Bonds: from Cagliari } -BOND C_ O_ 648.0 1.2140 -BOND C_ CT_ 328.3 1.5080 -BOND C_ O2_ 648.0 1.2140 -BOND S_ CM_ 280.0 1.7360 -BOND CD_ C_ 449.9 1.4060 -BOND CD_ N_ 390.5 1.4070 -BOND CM_ CD_ 549.0 1.3500 -BOND CM_ CT_ 317.0 1.5100 -BOND CM_ HA_ 367.0 1.0800 -BOND CT_ N_ 330.6 1.4600 -BOND CT_ S_ 227.0 1.8100 -BOND CT_ CT_ 303.1 1.5350 -BOND CT_ H1_ 335.9 1.0930 -BOND CT_ HC_ 337.3 1.0920 -BOND CT_ HP_ 340.0 1.0900 -BOND CT_ N3_ 367.0 1.4710 -BOND CT_ OH_ 314.1 1.4260 -BOND N3_ H_ 434.0 1.0100 -BOND NT_ H_ 434.0 1.0100 -BOND NT_ CM_ 486.3 1.3400 -BOND NT_ CT_ 367.0 1.4710 -BOND OH_ HO_ 369.6 0.9740 -BOND N_ H_ 410.2 1.0090 -BOND CA_ HA_ 344.3 1.0870 -BOND C_ N_ 478.2 1.3450 -BOND CM_ OH_ 425.4 1.3330 -BOND CD_ CT_ 317.0 1.5100 -BOND C_ CA_ 349.7 1.4870 -BOND CT_ CA_ 317.0 1.5100 -BOND CA_ CA_ 478.4 1.3870 -BOND CA_ OH_ 386.1 1.3620 -BOND CA_ N2_ 481.0 1.3400 -BOND N2_ CT_ 337.0 1.4630 - -{ Angles: aType1 aType2 aType3 kt t0 } -ANGLe c__ n__ hn__ 49.2 118.46 -ANGLe c__ c3__ hc__ 47.2 109.68 -ANGLe c__ ca__ ca__ 64.6 120.14 -ANGLe n__ c__ n__ 74.8 113.38 -ANGLe n__ c__ c3__ 67.9 115.15 -ANGLe n__ c__ h5__ 52.4 112.19 -ANGLe n__ c3__ h1__ 49.8 109.32 -ANGLe o__ c__ n__ 75.8 122.03 -ANGLe o__ c__ c3__ 68.0 123.11 -ANGLe o__ c__ ca__ 68.7 123.44 -ANGLe o__ c__ h4__ 54.3 120.93 -ANGLe o__ c__ h5__ 53.9 123.26 -ANGLe c1__ c3__ hc__ 48.2 109.75 -ANGLe c3__ c__ c3__ 62.8 116.05 -ANGLe c3__ c__ h4__ 46.1 114.40 -ANGLe c3__ n__ c__ 63.9 121.35 -ANGLe c3__ n__ c3__ 63.1 115.56 -ANGLe c3__ c3__ c3__ 63.2 110.63 -ANGLe c3__ c3__ h1__ 46.4 110.07 -ANGLe c3__ c3__ hc__ 46.4 110.05 -ANGLe c3__ c3__ oh__ 67.7 109.43 -ANGLe c3__ n3__ hn__ 47.1 109.92 -ANGLe c3__ oh__ ho__ 47.1 108.16 -ANGLe c3__ os__ c3__ 62.4 112.45 -ANGLe ca__ c__ h4__ 46.5 115.14 -ANGLe ca__ ca__ ca__ 67.2 119.97 -ANGLe ca__ ca__ ha__ 48.5 120.01 -ANGLe ca__ ca__ oh__ 69.8 119.94 -ANGLe ca__ oh__ ho__ 48.9 109.47 -ANGLe h1__ c3__ h1__ 39.2 109.55 -ANGLe h1__ c3__ oh__ 51.0 109.88 -ANGLe hc__ c3__ hc__ 39.4 108.35 -ANGLe hn__ n__ hn__ 39.7 117.85 -ANGLe hn__ n3__ hn__ 41.3 107.13 -ANGLe n1__ c1__ c3__ 58.1 178.50 -ANGLe n3__ c3__ h1__ 49.4 109.92 -ANGLe os__ c3__ h1__ 50.8 108.82 -{ Angles: from Cagliari } -ANGLe C_ CD_ N_ 69.0 116.06 -ANGLe C_ CT_ CT_ 63.0 111.10 -ANGLe C_ CT_ HC_ 47.2 109.68 -ANGLe C_ CT_ HP_ 50.0 109.50 -ANGLe C_ CT_ N3_ 80.0 111.20 -ANGLe H_ N3_ H_ 35.0 109.50 -ANGLe H_ NT_ H_ 35.0 109.50 -ANGLe H_ NT_ CM_ 49.1 119.38 -ANGLe H_ NT_ CT_ 50.0 109.50 -ANGLe N_ C_ CT_ 67.9 115.15 -ANGLe O_ C_ CT_ 68.0 123.11 -ANGLe S_ CM_ CD_ 62.8 122.86 -ANGLe S_ CM_ CT_ 61.6 119.66 -ANGLe CD_ C_ O2_ 72.8 119.12 -ANGLe CD_ N_ C_ 65.1 122.15 -ANGLe CD_ N_ CT_ 63.1 119.98 -ANGLe CD_ CM_ CT_ 64.3 123.42 -ANGLe CM_ CD_ C_ 67.9 120.70 -ANGLe CM_ CD_ N_ 68.9 123.20 -ANGLe CM_ CT_ CT_ 63.0 111.00 -ANGLe CM_ CT_ HC_ 50.0 109.50 -ANGLe CM_ NT_ CT_ 64.7 117.79 -ANGLe CT_ N_ C_ 63.9 121.35 -ANGLe CT_ N_ CT_ 63.1 115.56 -ANGLe CT_ S_ CM_ 61.9 100.37 -ANGLe CT_ CT_ N_ 80.0 109.70 -ANGLe CT_ CT_ S_ 50.0 114.70 -ANGLe CT_ CT_ CT_ 63.2 110.63 -ANGLe CT_ CT_ H1_ 46.4 110.07 -ANGLe CT_ CT_ HC_ 46.4 110.05 -ANGLe CT_ CT_ HP_ 50.0 109.50 -ANGLe CT_ CT_ N3_ 80.0 111.20 -ANGLe CT_ CT_ OH_ 67.7 109.43 -ANGLe CT_ N3_ H_ 50.0 109.50 -ANGLe CT_ N3_ CT_ 50.0 109.50 -ANGLe CT_ OH_ HO_ 47.1 108.16 -ANGLe H1_ CT_ N_ 49.8 109.32 -ANGLe H1_ CT_ S_ 50.0 109.50 -ANGLe H1_ CT_ H1_ 39.2 109.55 -ANGLe H1_ CT_ OH_ 51.0 109.88 -ANGLe HC_ CT_ HC_ 39.4 108.35 -ANGLe HP_ CT_ HP_ 35.0 109.50 -ANGLe HP_ CT_ N3_ 50.0 109.50 -ANGLe NT_ CM_ HA_ 51.3 118.70 -ANGLe NT_ CM_ NT_ 73.5 118.47 -ANGLe NT_ CT_ CT_ 80.0 111.20 -ANGLe NT_ CT_ H1_ 50.0 109.50 -ANGLe O2_ C_ O2_ 80.0 126.00 -ANGLe C_ N_ H_ 49.2 118.46 -ANGLe H_ N_ H_ 39.7 117.85 -ANGLe CM_ OH_ HO_ 49.9 108.98 -ANGLe CD_ CT_ HC_ 50.0 109.50 -ANGLe HC_ CT_ CA_ 50.0 109.50 -ANGLe CA_ OH_ HO_ 48.9 109.47 -ANGLe CA_ CA_ HA_ 48.5 120.01 -ANGLe N2_ CT_ H1_ 50.0 109.50 -ANGLe O_ C_ CD_ 72.8 119.12 -ANGLe C_ CD_ C_ 66.6 118.88 -ANGLe CD_ C_ CT_ 64.8 116.42 -ANGLe CD_ C_ N_ 70.8 115.08 -ANGLe C_ CT_ OH_ 68.7 108.70 -ANGLe C_ CT_ CM_ 64.1 111.32 -ANGLe O_ C_ N_ 75.8 122.03 -ANGLe CT_ CT_ CD_ 63.5 111.44 -ANGLe CT_ CM_ OH_ 68.5 115.04 -ANGLe OH_ CT_ CM_ 68.2 110.21 -ANGLe CM_ CD_ CT_ 70.0 120.00 -ANGLe OH_ CM_ CD_ 71.6 122.07 -ANGLe CD_ C_ CA_ 67.2 116.78 -ANGLe C_ CA_ CA_ 64.6 120.14 -ANGLe C_ CD_ CT_ 63.9 119.70 -ANGLe O_ C_ CA_ 68.7 123.44 -ANGLe CT_ CT_ CA_ 63.0 114.00 -ANGLe CT_ CA_ CA_ 70.0 120.00 -ANGLe CA_ CA_ CA_ 67.2 119.97 -ANGLe CA_ CA_ N2_ 69.6 120.00 -ANGLe CA_ CA_ OH_ 69.8 119.94 -ANGLe CA_ N2_ CT_ 50.0 123.20 -ANGLe CT_ N2_ CT_ 64.0 110.90 - - - - -{ Proper Dihedrals: aType1 aType2 aType3 aType4 kt period phase } -DIHEdral c__ n__ c3__ h1__ 0.000 0 0.00 -DIHEdral c__ ca__ ca__ ca__ 3.625 2 180.00 -DIHEdral c__ ca__ ca__ ha__ 3.625 2 180.00 -DIHEdral n__ c__ n__ hn__ 2.500 2 180.00 -DIHEdral n__ c__ c3__ hc__ 0.000 2 180.00 -DIHEdral o__ c__ ca__ ca__ 1.000 2 180.00 -DIHEdral c3__ c__ n__ hn__ 2.500 2 180.00 -DIHEdral c3__ c__ c3__ hc__ 0.000 2 180.00 -DIHEdral c3__ n__ c__ o__ 2.500 2 180.00 -DIHEdral c3__ n__ c__ h5__ 2.500 2 180.00 -DIHEdral c3__ n__ c3__ h1__ 0.000 0 0.00 -DIHEdral c3__ c3__ c3__ hc__ 0.160 3 0.00 -DIHEdral c3__ os__ c3__ h1__ 0.383 3 0.00 -DIHEdral ca__ ca__ ca__ ca__ 3.625 2 180.00 -DIHEdral ca__ ca__ ca__ ha__ 3.625 2 180.00 -DIHEdral ca__ ca__ oh__ ho__ 0.900 2 180.00 -DIHEdral h1__ c3__ n__ c__ 0.000 0 0.00 -DIHEdral h1__ c3__ n__ c3__ 0.000 0 0.00 -DIHEdral h1__ c3__ c3__ c3__ 0.156 3 0.00 -DIHEdral h1__ c3__ c3__ hc__ 0.156 3 0.00 -DIHEdral h1__ c3__ oh__ ho__ 0.167 3 0.00 -DIHEdral h1__ c3__ os__ c3__ 0.383 3 0.00 -DIHEdral h4__ c__ c3__ hc__ 0.000 2 180.00 -DIHEdral h4__ c__ ca__ ca__ 1.000 2 180.00 -DIHEdral ha__ ca__ ca__ ca__ 3.625 2 180.00 -DIHEdral ha__ ca__ ca__ ha__ 3.625 2 180.00 -DIHEdral hc__ c3__ c3__ c3__ 0.160 3 0.00 -DIHEdral hc__ c3__ c3__ h1__ 0.156 3 0.00 -DIHEdral hc__ c3__ c3__ hc__ 0.150 3 0.00 -DIHEdral hn__ n3__ c3__ h1__ 0.300 3 0.00 -DIHEdral n1__ c1__ c3__ hc__ 0.000 2 180.00 -DIHEdral oh__ c3__ c3__ c3__ 0.156 3 0.00 -DIHEdral oh__ ca__ ca__ ca__ 3.625 2 180.00 -DIHEdral oh__ ca__ ca__ ha__ 3.625 2 180.00 -DIHEdral o__ c__ n__ hn__ MULT 2 2.000 1 0.00 - 2.500 2 180.00 -DIHEdral o__ c__ c3__ hc__ MULT 2 0.800 1 0.00 - 0.080 3 180.00 -DIHEdral c3__ c3__ c3__ c3__ MULT 3 0.200 1 180.00 - 0.250 2 180.00 - 0.180 3 0.00 -DIHEdral oh__ c3__ c3__ hc__ MULT 2 0.250 1 0.00 - 0.000 0 0.00 -DIHEdral c3__ c3__ oh__ ho__ MULT 2 0.250 1 0.00 - 0.160 3 0.00 -DIHEdral ho__ oh__ c3__ c3__ MULT 2 0.250 1 0.00 - 0.160 3 0.00 -DIHEdral hc__ c3__ c3__ oh__ MULT 2 0.250 1 0.00 - 0.000 0 0.00 - -{ Proper Dihedrals: from Cagliari } -DIHEdral C_ CD_ N_ C_ 0.650 2 180.00 -DIHEdral C_ CD_ N_ CT_ 0.650 2 180.00 -DIHEdral C_ CD_ CM_ CT_ 6.650 2 180.00 -DIHEdral C_ CT_ CT_ CT_ 0.156 3 0.00 -DIHEdral C_ CT_ CT_ H1_ 0.156 3 0.00 -DIHEdral C_ CT_ CT_ HC_ 0.156 3 0.00 -DIHEdral C_ CT_ CT_ OH_ 0.156 3 0.00 -DIHEdral C_ CT_ N3_ H_ 0.156 3 0.00 -DIHEdral C_ CT_ N3_ CT_ 0.156 3 0.00 -DIHEdral H_ N3_ CT_ CT_ 0.156 3 0.00 -DIHEdral H_ N3_ CT_ HP_ 0.156 3 0.00 -DIHEdral H_ NT_ CM_ HA_ 0.300 2 180.00 -DIHEdral H_ NT_ CM_ NT_ 0.300 2 180.00 -DIHEdral H_ NT_ CT_ CT_ 0.300 3 0.00 -DIHEdral H_ NT_ CT_ H1_ 0.300 3 0.00 -DIHEdral N_ C_ CT_ HC_ 0.000 2 180.00 -DIHEdral N_ C_ CT_ HP_ 0.000 0 0.00 -DIHEdral N_ C_ CT_ N3_ 0.000 0 0.00 -DIHEdral N_ CT_ CT_ C_ 0.156 3 0.00 -DIHEdral N_ CT_ CT_ CT_ 0.156 3 0.00 -DIHEdral N_ CT_ CT_ HC_ 0.156 3 0.00 -DIHEdral O_ C_ CT_ CT_ 0.000 0 0.00 -DIHEdral O_ C_ CT_ HP_ 0.000 0 0.00 -DIHEdral O_ C_ CT_ N3_ 0.000 0 0.00 -DIHEdral S_ CM_ CD_ C_ 6.650 2 180.00 -DIHEdral S_ CM_ CD_ N_ 6.650 2 180.00 -DIHEdral S_ CM_ CT_ CT_ 0.000 0 0.00 -DIHEdral S_ CM_ CT_ HC_ 0.000 0 0.00 -DIHEdral CD_ N_ C_ O_ 2.500 2 180.00 -DIHEdral CD_ N_ C_ CT_ 2.500 2 180.00 -DIHEdral CD_ N_ CT_ CT_ 0.000 0 0.00 -DIHEdral CD_ N_ CT_ H1_ 0.000 0 0.00 -DIHEdral CD_ CM_ CT_ CT_ 0.000 0 0.00 -DIHEdral CD_ CM_ CT_ HC_ 0.000 0 0.00 -DIHEdral CM_ CD_ N_ CT_ 0.650 2 180.00 -DIHEdral CM_ CT_ CT_ N_ 0.156 3 0.00 -DIHEdral CM_ CT_ CT_ CT_ 0.156 3 0.00 -DIHEdral CM_ CT_ CT_ H1_ 0.156 3 0.00 -DIHEdral CM_ CT_ CT_ HC_ 0.156 3 0.00 -DIHEdral CM_ NT_ CT_ CT_ 0.300 3 0.00 -DIHEdral CM_ NT_ CT_ H1_ 0.300 3 0.00 -DIHEdral CT_ N_ C_ O_ 2.500 2 180.00 -DIHEdral CT_ N_ C_ CT_ 2.500 2 180.00 -DIHEdral CT_ N_ CT_ H1_ 0.000 0 0.00 -DIHEdral CT_ S_ CM_ CT_ 1.100 2 180.00 -DIHEdral CT_ CM_ CD_ N_ 6.650 2 180.00 -DIHEdral CT_ CT_ C_ O_ 0.000 0 0.00 -DIHEdral CT_ CT_ S_ CM_ 0.333 3 0.00 -DIHEdral CT_ CT_ CT_ C_ 0.156 3 0.00 -DIHEdral CT_ CT_ CT_ N_ 0.156 3 0.00 -DIHEdral CT_ CT_ CT_ S_ 0.156 3 0.00 -DIHEdral CT_ CT_ CT_ H1_ 0.156 3 0.00 -DIHEdral CT_ CT_ CT_ HC_ 0.160 3 0.00 -DIHEdral CT_ CT_ CT_ HP_ 0.156 3 0.00 -DIHEdral CT_ CT_ CT_ N3_ 0.156 3 0.00 -DIHEdral CT_ CT_ CT_ OH_ 0.156 3 0.00 -DIHEdral CT_ CT_ N3_ H_ 0.156 3 0.00 -DIHEdral CT_ CT_ N3_ CT_ 0.156 3 0.00 -DIHEdral CT_ N3_ CT_ CT_ 0.156 3 0.00 -DIHEdral CT_ N3_ CT_ HP_ 0.156 3 0.00 -DIHEdral H1_ CT_ N_ C_ 0.000 0 0.00 -DIHEdral H1_ CT_ N_ CT_ 0.000 0 0.00 -DIHEdral H1_ CT_ S_ CM_ 0.333 3 0.00 -DIHEdral H1_ CT_ CT_ C_ 0.156 3 0.00 -DIHEdral H1_ CT_ CT_ S_ 0.156 3 0.00 -DIHEdral H1_ CT_ CT_ CT_ 0.156 3 0.00 -DIHEdral H1_ CT_ CT_ H1_ 0.156 3 0.00 -DIHEdral H1_ CT_ CT_ HC_ 0.156 3 0.00 -DIHEdral H1_ CT_ OH_ HO_ 0.167 3 0.00 -DIHEdral HA_ CM_ NT_ H_ 0.300 2 180.00 -DIHEdral HA_ CM_ NT_ CT_ 0.300 2 180.00 -DIHEdral HC_ CT_ CT_ N_ 0.156 3 0.00 -DIHEdral HC_ CT_ CT_ S_ 0.156 3 0.00 -DIHEdral HC_ CT_ CT_ CT_ 0.160 3 0.00 -DIHEdral HC_ CT_ CT_ H1_ 0.156 3 0.00 -DIHEdral HC_ CT_ CT_ HC_ 0.150 3 0.00 -DIHEdral HC_ CT_ CT_ HP_ 0.156 3 0.00 -DIHEdral HC_ CT_ CT_ N3_ 0.156 3 0.00 -DIHEdral HP_ CT_ CT_ S_ 0.156 3 0.00 -DIHEdral HP_ CT_ CT_ CT_ 0.156 3 0.00 -DIHEdral HP_ CT_ CT_ H1_ 0.156 3 0.00 -DIHEdral HP_ CT_ N3_ H_ 0.156 3 0.00 -DIHEdral HP_ CT_ N3_ CT_ 0.156 3 0.00 -DIHEdral N3_ CT_ CT_ S_ 0.156 3 0.00 -DIHEdral N3_ CT_ CT_ CT_ 0.156 3 0.00 -DIHEdral N3_ CT_ CT_ H1_ 0.156 3 0.00 -DIHEdral NT_ CM_ NT_ H_ 0.300 2 180.00 -DIHEdral NT_ CM_ NT_ CT_ 0.300 2 180.00 -DIHEdral NT_ CT_ CT_ S_ 0.156 3 0.00 -DIHEdral NT_ CT_ CT_ H1_ 0.156 3 0.00 -DIHEdral O2_ C_ CD_ N_ 2.175 2 180.00 -DIHEdral C_ N_ CT_ CT_ MULT 4 2.000 1 0.00 - 2.000 2 0.00 - 0.400 3 0.00 - 0.000 0 0.00 -DIHEdral CT_ CT_ C_ N_ MULT 4 0.200 1 0.00 - 0.200 2 0.00 - 0.400 3 0.00 - 0.000 0 0.00 -DIHEdral O_ C_ CT_ HC_ MULT 2 0.800 1 0.00 - 0.080 3 180.00 -DIHEdral HC_ CT_ CT_ OH_ MULT 2 0.250 1 0.00 - 0.000 0 0.00 -DIHEdral N_ C_ CT_ CT_ MULT 4 0.200 1 0.00 - 0.200 2 0.00 - 0.400 3 0.00 - 0.000 0 0.00 -DIHEdral CM_ CD_ N_ C_ MULT 2 1.200 1 180.00 - 0.650 2 180.00 -DIHEdral CM_ CD_ C_ O2_ MULT 2 2.175 2 180.00 - 0.300 3 0.00 -DIHEdral CT_ CT_ OH_ HO_ MULT 2 0.250 1 0.00 - 0.160 3 0.00 -DIHEdral CT_ S_ CM_ CD_ MULT 2 1.100 2 180.00 - 0.700 3 180.00 -DIHEdral CT_ CT_ N_ C_ MULT 4 2.000 1 0.00 - 2.000 2 0.00 - 0.400 3 0.00 - 0.000 0 0.00 -DIHEdral CT_ CT_ CT_ CT_ MULT 3 0.200 1 180.00 - 0.250 2 180.00 - 0.180 3 0.00 -DIHEdral C_ CD_ CT_ HC_ 0.000 0 0.00 -DIHEdral C_ CA_ CA_ CA_ 3.625 2 180.00 -DIHEdral CA_ CA_ CA_ CA_ 3.625 2 180.00 -DIHEdral CT_ CA_ CA_ CA_ 3.625 2 180.00 -DIHEdral OH_ CT_ CM_ CD_ 0.000 0 0.00 -DIHEdral CT_ CT_ CM_ OH_ 0.000 0 0.00 -DIHEdral CA_ CA_ CA_ N2_ 3.625 2 180.00 -DIHEdral O_ C_ CT_ CM_ 0.000 0 0.00 -DIHEdral O_ C_ CD_ CT_ 2.175 2 180.00 -DIHEdral HA_ CA_ CA_ N2_ 3.625 2 180.00 -DIHEdral HC_ CT_ CT_ CA_ 0.156 3 0.00 -DIHEdral CT_ CD_ C_ CA_ 2.175 2 180.00 -DIHEdral CD_ CT_ CT_ CA_ 0.156 3 0.00 -DIHEdral CM_ CD_ C_ O_ MULT 2 2.175 2 180.00 - 0.300 3 0.00 -DIHEdral HP_ CT_ CT_ HC_ 0.156 3 0.00 -DIHEdral O_ C_ CD_ C_ 2.175 2 180.00 -DIHEdral CA_ CA_ CA_ OH_ 3.625 2 180.00 -DIHEdral C_ CA_ CA_ OH_ 3.625 2 180.00 -DIHEdral CT_ CM_ OH_ HO_ 1.050 2 180.00 -DIHEdral HC_ CT_ CT_ CD_ 0.156 3 0.00 -DIHEdral C_ CT_ CM_ CD_ 0.000 0 0.00 -DIHEdral O_ C_ N_ H_ MULT 2 2.000 1 0.00 - 2.500 2 180.00 -DIHEdral HC_ CT_ CA_ CA_ 0.000 0 0.00 -DIHEdral CM_ CD_ CT_ CT_ 0.000 0 0.00 -DIHEdral CM_ CD_ C_ CA_ 2.175 2 180.00 -DIHEdral C_ CT_ CM_ OH_ 0.000 0 0.00 -DIHEdral CM_ CD_ CT_ HC_ 0.000 0 0.00 -DIHEdral O_ C_ CT_ OH_ 0.000 0 0.00 -DIHEdral CT_ N2_ CT_ H1_ 0.000 0 0.00 -DIHEdral OH_ CM_ CD_ CT_ 6.650 2 180.00 -DIHEdral CD_ CT_ CT_ HC_ 0.156 3 0.00 -DIHEdral CT_ CT_ CT_ CM_ 0.156 3 0.00 -DIHEdral CD_ C_ CT_ CT_ 0.000 0 0.00 -DIHEdral CT_ CT_ CD_ C_ 0.000 0 0.00 -DIHEdral C_ CT_ OH_ HO_ 0.167 3 0.00 -DIHEdral CA_ CA_ N2_ CT_ 2.400 2 180.00 -DIHEdral C_ CD_ C_ N_ 2.175 2 180.00 -DIHEdral CA_ CA_ OH_ HO_ 0.900 2 180.00 -DIHEdral CT_ CM_ CD_ C_ 6.650 2 180.00 -DIHEdral C_ CD_ C_ O_ 2.175 2 180.00 -DIHEdral CT_ CT_ CD_ CM_ 0.000 0 0.00 -DIHEdral HO_ OH_ CA_ CA_ 0.900 2 180.00 -DIHEdral C_ CA_ CA_ CT_ 3.625 2 180.00 -DIHEdral HO_ OH_ CT_ CM_ 0.167 3 0.00 -DIHEdral OH_ CA_ CA_ HA_ 3.625 2 180.00 -DIHEdral C_ CD_ C_ CT_ 2.175 2 180.00 -DIHEdral CT_ CM_ CD_ CT_ 6.650 2 180.00 -DIHEdral CD_ C_ CT_ OH_ 0.000 0 0.00 -DIHEdral OH_ CM_ CD_ C_ 6.650 2 180.00 -DIHEdral CD_ C_ CT_ CM_ 0.000 0 0.00 -DIHEdral CD_ C_ CT_ HP_ 0.000 0 0.00 -DIHEdral N3_ CT_ CT_ HC_ 0.156 3 0.00 -DIHEdral CT_ CT_ CT_ CA_ 0.156 3 0.00 -DIHEdral OH_ CA_ CA_ CA_ 3.625 2 180.00 -DIHEdral HO_ OH_ CM_ CD_ 1.050 2 180.00 -DIHEdral CA_ CA_ CA_ HA_ 3.625 2 180.00 -DIHEdral HA_ CA_ CA_ HA_ 3.625 2 180.00 -DIHEdral CT_ CT_ CM_ CD_ 0.000 0 0.00 -DIHEdral HC_ CT_ CT_ CM_ 0.156 3 0.00 -DIHEdral CT_ CT_ CT_ CD_ 0.156 3 0.00 -DIHEdral CA_ N2_ CT_ H1_ 0.000 0 0.00 -DIHEdral O_ C_ CA_ CA_ 1.000 2 180.00 -DIHEdral HA_ CA_ CA_ CA_ 3.625 2 180.00 -DIHEdral CT_ CA_ CA_ N2_ 3.625 2 180.00 -DIHEdral CT_ CT_ CA_ CA_ 0.000 0 0.00 -DIHEdral CD_ C_ CT_ N3_ 0.000 0 0.00 -DIHEdral CD_ C_ CA_ CA_ 3.625 2 180.00 -DIHEdral OH_ CT_ CM_ OH_ 0.000 0 0.00 -DIHEdral CD_ C_ N_ H_ 2.500 2 180.00 -DIHEdral C_ CD_ CT_ CT_ 0.000 0 0.00 -DIHEdral H1_ CT_ N2_ CT_ 0.000 0 0.00 - - - - -{ Improper Dihedrals: aType1 aType2 aType3 aType4 kt period phase } -IMPRoper c__ c3__ n__ c3__ 1.1 2 180.00 -IMPRoper c__ ca__ ca__ ca__ 1.1 2 180.00 -IMPRoper c__ hn__ n__ hn__ 1.1 2 180.00 -IMPRoper o__ c__ n__ n__ 10.5 2 180.00 -IMPRoper o__ c__ n__ c3__ 10.5 2 180.00 -IMPRoper o__ c__ c3__ c3__ 10.5 2 180.00 -IMPRoper o__ c__ h4__ c3__ 10.5 2 180.00 -IMPRoper o__ c__ h4__ ca__ 10.5 2 180.00 -IMPRoper ca__ ca__ ca__ ha__ 1.1 2 180.00 -IMPRoper h5__ n__ c__ o__ 10.5 2 180.00 -IMPRoper ha__ ca__ ca__ ca__ 1.1 2 180.00 -IMPRoper oh__ ca__ ca__ ca__ 1.1 2 180.00 - -{ Improper Dihedrals: from Cagliari } - -IMPRoper C_ CD_ N_ CT_ 1.1 2 180.00 -IMPRoper C_ CM_ CD_ N_ 1.1 2 180.00 -IMPRoper C_ CT_ N_ CT_ 1.1 2 180.00 -IMPRoper CD_ CT_ CM_ S_ 1.1 2 180.00 -IMPRoper CD_ O2_ C_ O2_ 10.5 2 180.00 -IMPRoper CT_ N_ C_ O_ 10.5 2 180.00 -IMPRoper HA_ NT_ CM_ NT_ 1.1 2 180.00 -IMPRoper CA_ CA_ CA_ CT_ 1.1 2 180.00 -IMPRoper O_ C_ CT_ CD_ 10.5 2 180.00 -IMPRoper CA_ CT_ N2_ CT_ 1.1 2 180.00 -IMPRoper CA_ CD_ C_ O_ 10.5 2 180.00 -IMPRoper CA_ CA_ CA_ N2_ 1.1 2 180.00 -IMPRoper C_ C_ CD_ C_ 1.1 2 180.00 -IMPRoper C_ CA_ CA_ CA_ 1.1 2 180.00 -IMPRoper CA_ CA_ CA_ HA_ 1.1 2 180.00 -IMPRoper C_ H_ N_ H_ 1.1 2 180.00 -IMPRoper C_ CM_ CD_ CT_ 1.1 2 180.00 -IMPRoper CD_ N_ C_ O_ 10.5 2 180.00 -IMPRoper CD_ CT_ C_ O_ 10.5 2 180.00 -IMPRoper CD_ CT_ CM_ OH_ 1.1 2 180.00 -IMPRoper CA_ CA_ CA_ OH_ 1.1 2 180.00 - - - - -{ Nonbonded: Type Emin sigma; (1-4): Emin/2 sigma } -NONBonded c__ 0.086000 3.399670 0.043000 3.399670 -NONBonded n__ 0.170000 3.249999 0.085000 3.249999 -NONBonded o__ 0.210000 2.959922 0.105000 2.959922 -NONBonded c1__ 0.210000 3.399670 0.105000 3.399670 -NONBonded c3__ 0.109400 3.399670 0.054700 3.399670 -NONBonded ca__ 0.086000 3.399670 0.043000 3.399670 -NONBonded h1__ 0.015700 2.471353 0.007850 2.471353 -NONBonded h4__ 0.015000 2.510553 0.007500 2.510553 -NONBonded h5__ 0.015000 2.421463 0.007500 2.421463 -NONBonded ha__ 0.015000 2.599642 0.007500 2.599642 -NONBonded hc__ 0.015700 2.649533 0.007850 2.649533 -NONBonded hn__ 0.015700 1.069078 0.007850 1.069078 -NONBonded ho__ 0.000000 0.000000 0.000000 0.000000 -NONBonded n1__ 0.170000 3.249999 0.085000 3.249999 -NONBonded n3__ 0.170000 3.249999 0.085000 3.249999 -NONBonded oh__ 0.210400 3.066473 0.105200 3.066473 -NONBonded os__ 0.170000 3.000012 0.085000 3.000012 - -{ Nonbonded: Type Emin sigma; (1-4): Emin/2 sigma - from Cagliari } -NONBonded C_ 0.086000 3.399670 0.043000 3.399670 -NONBonded H_ 0.015700 1.069078 0.007850 1.069078 -NONBonded N_ 0.170000 3.249999 0.085000 3.249999 -NONBonded O_ 0.210000 2.959922 0.105000 2.959922 -NONBonded S_ 0.250000 3.563595 0.125000 3.563595 -NONBonded CD_ 0.086000 3.399670 0.043000 3.399670 -NONBonded CM_ 0.086000 3.399670 0.043000 3.399670 -NONBonded CT_ 0.109400 3.399670 0.054700 3.399670 -NONBonded H1_ 0.015700 2.471353 0.007850 2.471353 -NONBonded HA_ 0.015000 2.599642 0.007500 2.599642 -NONBonded HC_ 0.015700 2.649533 0.007850 2.649533 -NONBonded HO_ 0.000000 0.000000 0.000000 0.000000 -NONBonded HP_ 0.015700 1.959977 0.007850 1.959977 -NONBonded N3_ 0.170000 3.249999 0.085000 3.249999 -NONBonded NT_ 0.170000 3.249999 0.085000 3.249999 -NONBonded O2_ 0.210000 2.959922 0.105000 2.959922 -NONBonded OH_ 0.210400 3.066473 0.105200 3.066473 -NONBonded CA_ 0.086000 3.399670 0.043000 3.399670 -NONBonded N2_ 0.170000 3.249999 0.085000 3.249999 - - -set echo=true end diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/hemes-allhdg.param b/src/haddock/modules/topology/topoaa/cns/toppar/hemes-allhdg.param deleted file mode 100644 index d63da64bc..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/hemes-allhdg.param +++ /dev/null @@ -1,221 +0,0 @@ -remark file parallhdg.hemes - -set message off echo off end - -evaluate ($kbon = 1000) -evaluate ($kang = 500) -evaluate ($kchi = 500) -evaluate ($kpla = 500) -evaluate ($kdih = 0) - - bond FEH NPH $kbon 1.96 - bond CPA NPH $kbon 1.38 - bond FEH NPH1 $kbon 1.96 - bond FEH NPH2 $kbon 1.96 - bond CPA NPH1 $kbon 1.38 - bond CPA NPH2 $kbon 1.38 - bond CPA CPB $kbon 1.44 - bond CPA CPM $kbon 1.37 - bond CPB CPB $kbon 1.35 - bond CPB CT $kbon 1.49 - bond CPB C $kbon 1.38 - bond CPM HA $kbon 1.09 - bond C C $kbon 1.53 - bond C OC $kbon 1.25 - bond CT C $kbon 1.53 - bond CT CT $kbon 1.53 - bond C HA $kbon 1.08 - bond CT HA $kbon 1.08 - bond CT S $kbon 1.81 - bond CT SH1E $kbon 1.81 - bond FEH NB $kbon 2.10 ! Histidine ligand - bond FEH CYC $kbon 1.85 ! Cyanide ligand - bond CYC CYN $kbon 1.26 ! Cyanide ion - bond FEH S $kbon 2.30 ! Cystein ligand - - angle NPH FEH NPH $kang 90.0 - angle FEH NPH CPA $kang 128.0 - angle NPH CPA CPB $kang 111.6 - angle NPH CPA CPM $kang 124.4 - angle NPH1 FEH NPH2 $kang 90.0 - angle NPH1 FEH NPH1 $kang 180.0 !add angle - angle NPH2 FEH NPH2 $kang 180.0 !add angle - angle FEH NPH1 CPA $kang 128.0 - angle FEH NPH2 CPA $kang 128.0 - angle NPH1 CPA CPB $kang 111.6 - angle NPH1 CPA CPM $kang 124.4 - angle NPH2 CPA CPB $kang 111.6 - angle NPH2 CPA CPM $kang 124.4 - angle C C HA $kang 109.5 - angle C C CT $kang 109.5 - angle C CT CT $kang 109.5 - angle C CT HA $kang 109.5 - angle CH2E SH1E CT $kang 97.2 - angle CPA NPH CPA $kang 103.9 - angle CPA NPH1 CPA $kang 103.9 - angle CPA NPH2 CPA $kang 103.9 - angle CPA CPB CPB $kang 106.5 - angle CPA CPB CT $kang 126.8 - angle CPA CPB C $kang 126.8 - angle CPA CPM CPA $kang 125.1 - angle CPA CPM HA $kang 117.4 - angle CPB CPA CPM $kang 124.0 - angle CPB CPB CT $kang 126.8 - angle CPB CPB C $kang 126.8 - angle CPB CT CT $kang 113.0 - angle CPB C C $kang 121.5 - angle CPB CT HA $kang 109.5 - angle CPB C HA $kang 120.0 - angle CT CT HA $kang 109.5 - angle CT CT S $kang 109.5 - angle CT CT SH1E $kang 109.5 - angle CT C OC $kang 118.0 - angle HA CT HA $kang 109.5 - angle HA CT S $kang 109.5 - angle HA CT SH1E $kang 109.5 - angle HA C HA $kang 118.0 - angle CV NB FEH 0.0 120.0 ! Histidine ligand, allow bending - angle CR NB FEH 0.0 130.0 ! Histidine ligand, allow bending - angle NB FEH NPH $kang 90.0 ! Histidine ligand - angle CYC FEH NPH $kang 90.0 ! Cyanide ligand - angle NB FEH NPH1 $kang 90.0 ! Histidine ligand - angle CYC FEH NPH1 $kang 90.0 ! Cyanide ligand - angle NB FEH NPH2 $kang 90.0 ! Histidine ligand - angle CYC FEH NPH2 $kang 90.0 ! Cyanide ligand - angle CYN CYC FEH $kang 180.0 ! Cyanide ligand - angle S CT CPB $kang 106.0 ! Heme c thioether linkage - angle SH1E CT CPB $kang 106.0 ! Heme c thioether linkage - angle OC C OC $kang 123.4 - angle CB S FEH $kang 109.7 ! Cystein ligand - angle S FEH NPH1 $kang 90.0 ! Cystein ligand - angle S FEH NPH2 $kang 90.0 ! Cystein ligand - - - improper CPA NPH CPA CPB $kpla 0 0.0 - improper NPH CPA CPB CPB $kpla 0 0.0 - improper NPH CPA CPM CPA $kpla 0 0.0 - improper CPA NPH1 CPA CPB $kpla 0 0.0 - improper NPH1 CPA CPB CPB $kpla 0 0.0 - improper NPH1 CPA CPM CPA $kpla 0 0.0 - improper CPA NPH2 CPA CPB $kpla 0 0.0 - improper NPH2 CPA CPB CPB $kpla 0 0.0 - improper NPH2 CPA CPM CPA $kpla 0 0.0 - improper HA C C HA $kpla 0 0.0 - improper HA HA C C $kpla 0 0.0 - improper HA CPB C C $kpla 0 0.0 - improper HA CT HA HA $kpla 0 -65.0 - improper HA CPB HA HA $kpla 0 -65.0 - - improper CPB CPA CPB CT $kchi 0 0.0 - improper CPB CPB CPA CT $kchi 0 0.0 - improper CPB CPB CPA C $kchi 0 0.0 - improper CPM CPA CPA HA $kchi 0 0.0 - improper CPA CPB CPM NPH1 $kchi 0 0.0 - improper NPH1 CPA CPA FEH $kchi 0 0.0 - improper CPA CPB CPM NPH2 $kchi 0 0.0 - improper NPH2 CPA CPA FEH $kchi 0 0.0 - improper CPA CPB CPM NPH $kchi 0 0.0 - improper NPH CPA CPA FEH $kchi 0 0.0 - improper C X X OC $kchi 0 0.0 - - - improper S CT CPB HA $kchi 0 69.7 - improper SH1E CT CPB HA $kchi 0 69.7 - - dihedral CPA CPA CT CT $kdih 3 0.0 - dihedral CPB CT CT C $kdih 3 0.0 - dihedral CT CT C OC $kdih 3 0.0 - dihedral CPB CPB C C $kdih 2 180.0 - dihedral X CT CT X $kdih 3 0.0 - dihedral X CT S X $kdih 2 0.0 - dihedral X CT SH1E X $kdih 2 0.0 - dihedral X CH2E SH1E X $kdih 2 0.0 - dihedral X CPA CT X $kdih 3 0.0 - dihedral X CPB CT X $kdih 3 0.0 - - - - nonbonded FEH 0.0001 1.0565 0.0001 1.0565 - nonbonded NPH 0.1592 3.0068 0.1592 3.0068 - nonbonded NPH1 0.1592 3.0068 0.1592 3.0068 - nonbonded NPH2 0.1592 3.0068 0.1592 3.0068 - nonbonded CYN 0.1592 3.0068 0.1592 3.0068 - nonbonded CPA 0.1200 3.3409 0.1200 3.3409 - nonbonded CPB 0.1200 3.3409 0.1200 3.3409 - nonbonded CPM 0.1200 3.3409 0.1200 3.3409 - nonbonded CYC 0.1200 3.3409 0.1200 3.3409 - nonbonded CT 0.1200 3.3409 0.1200 3.3409 - nonbonded HA 0.05 0.50 0.004 0.50 - nonbonded OC 0.210 2.960 0.021 2.960 - NONBonded C 0.105 3.750 0.013 3.750 - -evaluate ($pd_x = 1.0) - -eval ($pd_v=$pd_x* 20000.0) BOND CN11 CN10 $pd_v 1.390 -eval ($pd_v=$pd_x* 20000.0) BOND CN11 CN6 $pd_v 1.390 -eval ($pd_v=$pd_x* 20000.0) BOND CN10 CN9 $pd_v 1.390 -eval ($pd_v=$pd_x* 16000.0) BOND CN9 CNL $pd_v 1.530 -eval ($pd_v=$pd_x* 20000.0) BOND CN9 CN8 $pd_v 1.390 -eval ($pd_v=$pd_x* 20000.0) BOND CN8 CN7 $pd_v 1.390 -eval ($pd_v=$pd_x* 20000.0) BOND CN7 CN6 $pd_v 1.390 -eval ($pd_v=$pd_x* 20000.0) BOND CN6 CN4 $pd_v 1.390 -eval ($pd_v=$pd_x* 20000.0) BOND CN4 CN2 $pd_v 1.330 -eval ($pd_v=$pd_x* 20000.0) BOND CN4 NN3 $pd_v 1.330 -eval ($pd_v=$pd_x* 20000.0) BOND CN2 NN1 $pd_v 1.330 -eval ($pd_v=$pd_x* 20000.0) BOND NN1 CN5 $pd_v 1.330 -eval ($pd_v=$pd_x* 20000.0) BOND CN5 NN3 $pd_v 1.330 -eval ($pd_v=$pd_x* 20000.0) BOND FEH NN1 $pd_v 2.300 - -eval ($pd_v=$pd_x* 800.0) ANGLE CN10 CN11 CN6 $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN11 CN10 CN9 $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN10 CN9 CNL $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN10 CN9 CN8 $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CNL CN9 CN8 $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN9 CN8 CN7 $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN8 CN7 CN6 $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN11 CN6 CN7 $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN11 CN6 CN4 $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN7 CN6 CN4 $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN6 CN4 CN2 $pd_v 126.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN6 CN4 NN3 $pd_v 126.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN2 CN4 NN3 $pd_v 108.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN4 CN2 NN1 $pd_v 108.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN2 NN1 CN5 $pd_v 108.000 -eval ($pd_v=$pd_x* 800.0) ANGLE NN1 CN5 NN3 $pd_v 108.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN4 NN3 CN5 $pd_v 108.000 -eval ($pd_v=$pd_x* 800.0) ANGLE NN1 FEH NPH1 $pd_v 90.000 -eval ($pd_v=$pd_x* 800.0) ANGLE NN1 FEH NPH2 $pd_v 90.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CN2 NN1 FEH $pd_v 125.100 - -eval ($pd_v=$pd_x* 800.0) IMPR CN9 CN10 CN8 CNL $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN6 CN4 CN7 CN11 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN4 CN6 CN2 NN3 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN4 CN2 NN1 CN5 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN2 NN1 CN5 NN3 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR NN1 CN5 NN3 CN4 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN5 NN3 CN4 CN2 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR NN3 CN4 CN2 NN1 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN11 CN10 CN9 CN8 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN10 CN9 CN8 CN7 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN9 CN8 CN7 CN6 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN8 CN7 CN6 CN11 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN7 CN6 CN11 CN10 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CN6 CN11 CN10 CN9 $pd_v 0 0.000 - -eval ($pd_v=$pd_x* 19.6) DIHE CN11 CN6 CN4 NN3 $pd_v 2 180.000 - - -NONBONDED CN11 0.10000 3.29633 0.10000 3.02906 -NONBONDED CN10 0.10000 3.29633 0.10000 3.02906 -NONBONDED CN9 0.10000 3.29633 0.10000 3.02906 -NONBONDED CNL 0.10000 3.29633 0.10000 3.02906 -NONBONDED CN8 0.10000 3.29633 0.10000 3.02906 -NONBONDED CN7 0.10000 3.29633 0.10000 3.02906 -NONBONDED CN6 0.10000 3.29633 0.10000 3.02906 -NONBONDED CN4 0.10000 3.29633 0.10000 3.02906 -NONBONDED CN2 0.10000 3.29633 0.10000 3.02906 -NONBONDED NN1 0.10000 2.67270 0.10000 2.40543 -NONBONDED CN5 0.10000 3.29633 0.10000 3.02906 -NONBONDED NN3 0.10000 2.67270 0.10000 2.40543 - -set message on echo on end diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/ion.param b/src/haddock/modules/topology/topoaa/cns/toppar/ion.param deleted file mode 100644 index 1bd6acafd..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/ion.param +++ /dev/null @@ -1,122 +0,0 @@ -remarks file toppar/ion.param -remarks nonbonded parameters for common ions -remarks new parameters derived from literature for single atom species -remarks PDA 02/09/99 - -set echo=off end - -! checkversion 1.1 - -BOND OLF SLF 1480.000 1.475 -BOND OHF PHF 1489.209 1.485 -BOND OWF W 1489.209 1.730 - -ANGLE OLF SLF OLF 337.400 109.400 -ANGLE OHF PHF OHF 1337.074 119.600 -ANGLE OWF W OWF 1337.074 119.600 - -! eps sigma eps(1:4) sigma(1:4) -! (kcal/mol) (A) (kcal/mol) (A) -! -------------------------------------- - -{- neutral radii -} -{- from: Teatum, Gschneider & Waber. (1960) Compilation of calculated data - useful in predicting metallurgical behaviour of the elements in - binary alloy systems, LE-2345, Los Alamos Scientific Laboratory -} - -NONBonded LI 0.01 2.783 0.01 2.783 -NONBonded F 0.01 2.619 0.01 2.619 -NONBonded NA 0.01 3.405 0.01 3.405 -NONBonded MG 0.01 2.854 0.01 2.854 -NONBonded AL 0.01 2.552 0.01 2.552 -NONBonded CL 0.01 3.118 0.01 3.118 -NONBonded K 0.01 4.234 0.01 4.234 -NONBonded AR 0.01 3.200 0.01 3.200 -NONBonded CA 0.01 3.517 0.01 3.517 -NONBonded V 0.01 2.398 0.01 2.398 -NONBonded CR 0.01 2.284 0.01 2.284 -NONBonded MN 0.01 2.252 0.01 2.252 -NONBonded FE 0.01 2.270 0.01 2.270 -NONBonded NI 0.01 2.220 0.01 2.220 -NONBonded CO 0.01 2.231 0.01 2.231 -NONBonded CU 0.01 2.277 0.01 2.277 -NONBonded ZN 0.01 2.484 0.01 2.484 -NONBonded AS 0.01 3.296 0.01 3.296 -NONBonded BR 0.01 3.296 0.01 3.296 -NONBonded KR 0.01 3.400 0.01 3.400 -NONBonded SR 0.01 3.833 0.01 3.833 -NONBonded MO 0.01 2.495 0.01 2.495 -NONBonded AG 0.01 2.575 0.01 2.575 -NONBonded CD 0.01 2.794 0.01 2.794 -NONBonded I 0.01 3.528 0.01 3.528 -NONBonded XE 0.01 3.564 0.01 3.564 -NONBonded CS 0.01 4.866 0.01 4.866 -NONBonded HO 0.01 3.147 0.01 3.147 -NONBonded YB 0.01 3.100 0.01 3.100 -NONBonded OS 0.01 2.411 0.01 2.411 -NONBonded IR 0.01 2.418 0.01 2.418 -NONBonded PT 0.01 2.471 0.01 2.471 -NONBonded AU 0.01 2.569 0.01 2.569 -NONBonded HG 0.01 2.803 0.01 2.803 -NONBonded PB 0.01 3.118 0.01 3.118 -NONBonded U 0.01 2.780 0.01 2.780 - -{- ionic radii -} -{- from: Shannon (1976) Revised effective ionic radii in halides and - chalcogenides, Acta Cryst. A32, 751. -} - -NONBonded LI+1 0.01 1.604 0.01 1.604 -NONBonded F-1 0.01 2.120 0.01 2.120 -NONBonded NA+1 0.01 2.067 0.01 2.067 -NONBonded MG+2 0.01 1.532 0.01 1.532 -NONBonded AL+3 0.01 1.203 0.01 1.203 -NONBonded CL-1 0.01 2.976 0.01 2.976 -NONBonded K+1 0.01 2.708 0.01 2.708 -NONBonded CA+2 0.41 2.440 0.41 2.440 ! added 13-06-2012 AB -!NONBonded CA+2 0.01 2.031 0.01 2.031 -NONBonded V+2 0.01 1.657 0.01 1.657 -NONBonded V+3 0.01 1.390 0.01 1.390 -NONBonded CR+2 0.01 1.550 0.01 1.550 -NONBonded CR+3 0.01 1.345 0.01 1.345 -NONBonded MN+2 0.01 1.443 0.01 1.443 -NONBonded MN+3 0.01 1.283 0.01 1.283 -NONBonded FE+2 0.01 1.336 0.01 1.336 -NONBonded FE+3 0.01 1.229 0.01 1.229 -NONBonded NI+2 0.01 1.479 0.01 1.479 -NONBonded CO+2 0.01 1.408 0.01 1.408 -NONBonded CO+3 0.01 1.221 0.01 1.221 -NONBonded CU+1 0.01 1.621 0.01 1.621 -NONBonded CU+2 0.01 1.550 0.01 1.550 -NONBonded ZN+2 0.01 1.568 0.01 1.568 -NONBonded BR-1 0.01 3.243 0.01 3.243 -NONBonded SR+2 0.01 2.352 0.01 2.352 -NONBonded MO+3 0.01 1.479 0.01 1.479 -NONBonded AG+1 0.01 2.299 0.01 2.299 -NONBonded CD+2 0.01 1.942 0.01 1.942 -NONBonded I-1 0.01 3.671 0.01 3.671 -NONBonded CS+1 0.01 3.225 0.01 3.225 -NONBonded HO+3 0.01 1.855 0.01 1.855 -NONBonded YB+2 0.01 2.067 0.01 2.067 -NONBonded YB+3 0.01 1.796 0.01 1.796 -NONBonded OS+4 0.01 1.372 0.01 1.372 -NONBonded IR+3 0.01 1.461 0.01 1.461 -NONBonded PT+2 0.01 1.675 0.01 1.675 -NONBonded AU+1 0.01 2.691 0.01 2.691 -NONBonded AU+3 0.01 1.764 0.01 1.764 -NONBonded HG+1 0.01 2.370 0.01 2.370 -NONBonded HG+2 0.01 2.067 0.01 2.067 -NONBonded PB+2 0.01 2.370 0.01 2.370 -NONBonded U+3 0.01 2.076 0.01 2.076 -NONBonded U+4 0.01 1.835 0.01 1.835 - -{- multi-atom species -} -{- source of parameters unknown, therefore possibly in error -} - -NONBonded SLF 0.01 3.368 0.01 3.368 -NONBonded OLF 0.01 2.851 0.01 2.851 -NONBonded PHF 0.01 3.385 0.01 3.385 -NONBonded OHF 0.01 2.729 0.01 2.729 -NONBonded W 0.01 2.305 0.01 2.305 -NONBonded OWF 0.01 2.729 0.01 2.729 - -set echo=on end diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/ion.top b/src/haddock/modules/topology/topoaa/cns/toppar/ion.top deleted file mode 100644 index 6545ecfe8..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/ion.top +++ /dev/null @@ -1,541 +0,0 @@ -remarks file toppar/ion.top -remarks topology and masses for common ions -remarks Dingle atom ion residues are given the name of the element. -remarks By default the atom will be uncharged (eg. the residue MG will -remarks contain the atom called MG with zero charge). -remarks To use the charged species the charge state is appended to -remarks the atom name (eg to use MG2+ the residue name is MG2, and the -remarks atom name is MG+2 and has charge +2.0). -remarks NOTE: not all ionic species are represented -remarks PDA 02/09/99 - -set echo=false end - -! checkversion 1.1 - -autogenerate angles=true end - -MASS LI 6.9410 ! lithium -MASS F 18.9984 ! fluorine -MASS NA 22.9898 ! sodium -MASS MG 24.3050 ! magnesium -MASS AL 26.9815 ! aluminum -MASS CL 35.4530 ! chlorine -MASS K 39.0980 ! potassium -MASS AR 39.9480 ! argon -MASS CA 40.0800 ! calcium -MASS V 50.9415 ! vanadium -MASS CR 51.9960 ! chromium -MASS MN 54.9380 ! manganese -MASS FE 55.8470 ! iron -MASS NI 58.6900 ! nickel -MASS CO 58.9332 ! cobalt -MASS CU 63.5460 ! copper -MASS ZN 65.3700 ! zinc -MASS AS 74.9216 ! arsenic -MASS BR 79.9040 ! bromine -MASS KR 83.8000 ! krypton -MASS SR 87.6200 ! strontium -MASS MO 95.9400 ! molybdenum -MASS AG 107.8680 ! silver -MASS CD 112.4100 ! cadmium -MASS I 126.9045 ! iodine -MASS XE 131.2900 ! xenon -MASS CS 132.9054 ! cesium -MASS HO 164.9304 ! holmium -MASS YB 173.0400 ! ytterbium -MASS OS 190.2000 ! osmium -MASS IR 192.2200 ! iridium -MASS PT 195.0800 ! platinum -MASS AU 196.9665 ! gold -MASS HG 200.5900 ! mercury -MASS PB 207.2000 ! lead -MASS U 238.0289 ! uranium - -MASS LI+1 6.9410 ! lithium 1+ -MASS F-1 18.9984 ! fluorine 1- -MASS NA+1 22.9898 ! sodium 1+ -MASS MG+2 24.3050 ! magnesium 2+ -MASS AL+3 26.9815 ! aluminum 3+ -MASS CL-1 35.4530 ! chloride 1- -MASS K+1 39.0980 ! potassium 1+ -MASS CA+2 40.0800 ! calcium 2+ -MASS V+2 50.9415 ! vanadium 2+ -MASS V+3 50.9415 ! vanadium 3+ -MASS CR+2 51.9960 ! chromium 2+ -MASS CR+3 51.9960 ! chromium 3+ -MASS MN+2 54.9380 ! manganese 2+ -MASS MN+3 54.9380 ! manganese 3+ -MASS FE+2 55.8470 ! iron 2+ -MASS FE+3 55.8470 ! iron 3+ -MASS NI+2 58.6900 ! nickel 2+ -MASS CO+2 58.9332 ! cobalt 2+ -MASS CO+3 58.9332 ! cobalt 3+ -MASS CU+1 63.5460 ! copper 1+ -MASS CU+2 63.5460 ! copper 2+ -MASS ZN+2 65.3700 ! zinc 2+ -MASS BR-1 79.9040 ! bromine 1- -MASS SR+2 87.6200 ! strontium 2+ -MASS MO+3 95.9400 ! molybdenum 3+ -MASS AG+1 107.8680 ! silver 1+ -MASS CD+2 112.4100 ! cadmium 2+ -MASS I-1 126.9045 ! iodine 1- -MASS CS+1 132.9054 ! cesium 1+ -MASS HO+3 164.9304 ! holmium 3+ -MASS YB+2 173.0400 ! ytterbium 2+ -MASS YB+3 173.0400 ! ytterbium 3+ -MASS OS+4 190.2000 ! osmium 4+ -MASS IR+3 192.2200 ! iridium 3+ -MASS PT+2 195.0800 ! platinum 2+ -MASS AU+1 196.9665 ! gold 1+ -MASS AU+3 196.9665 ! gold 3+ -MASS HG+1 200.5900 ! mercury 1+ -MASS HG+2 200.5900 ! mercury 2+ -MASS PB+2 207.2000 ! lead 2+ -MASS U+3 238.0289 ! uranium 3+ -MASS U+4 238.0289 ! uranium 4+ - -MASS SUF 32.0600 ! sulphate anion sulphur -MASS OUF 15.9994 ! sulphate anion oxygen -MASS PHF 30.9740 ! phosphate anion phosphorus -MASS OHF 15.9994 ! phosphate anion oxygen -MASS W 184.0000 ! tungstate anion tungsten -MASS OWF 15.9994 ! tungstate anion oxygen - -{- ========================== uncharged states ============================ -} - -RESIdue F {fluorine} - GROUp - ATOM F TYPE=F CHARge=0.0 END -END {F} - -RESIdue NA {sodium} - GROUp - ATOM NA TYPE=NA CHARge=0.0 END -END {NA} - -RESIdue MG {magnesium} - GROUp - ATOM MG TYPE=MG CHARge=0.0 END -END {MG} - -RESIdue AL {aluminum} - GROUp - ATOM AL TYPE=AL CHARge=0.0 END -END {AL} - -RESIdue CL {chlorine} - GROUp - ATOM CL TYPE=CL CHARge=0.0 END -END {CL} - -RESIdue K {potassium} - GROUp - ATOM K TYPE=K CHARge=0.0 END -END {K} - -RESIdue AR {argon} - GROUp - ATOM AR TYPE=AR CHARge=0.0 END -END {AR} - -RESIdue CA {calcium} - GROUp - ATOM CA TYPE=CA CHARge=0.0 END -END {CA} - -RESIdue V {vanadium} - GROUp - ATOM V TYPE=V CHARge=0.0 END -END {V} - -RESIdue CR {chromium} - GROUp - ATOM CR TYPE=CR CHARge=0.0 END -END {CR} - -RESIdue MN {manganese} - GROUp - ATOM MN TYPE=MN CHARge=0.0 END -END {MN} - -RESIdue FE {iron} - GROUp - ATOM FE TYPE=FE CHARge=0.0 END -END {FE} - -RESIdue NI {nickel} - GROUp - ATOM NI TYPE=NI CHARge=0.0 END -END {NI} - -RESIdue CO {cobalt} - GROUp - ATOM CO TYPE=CO CHARge=0.0 END -END {CO} - -RESIdue CU {copper} - GROUp - ATOM CU TYPE=CU CHARge=0.0 END -END {CU} - -RESIdue ZN {zinc} - GROUp - ATOM ZN TYPE=ZN CHARge=0.0 END -END {ZN} - -RESIdue AS {arsenic} - GROUp - ATOM AS TYPE=AS CHARge=0.0 END -END {AS} - -RESIdue BR {bromine} - GROUp - ATOM BR TYPE=BR CHARge=0.0 END -END {BR} - -RESIdue KR {krypton} - GROUp - ATOM KR TYPE=KR CHARge=0.0 END -END {KR} - -RESIdue SR {strontium} - GROUp - ATOM SR TYPE=SR CHARge=0.0 END -END {SR} - -RESIdue MO {molybdenum} - GROUp - ATOM MO TYPE=MO CHARge=0.0 END -END {MO} - -RESIdue AG {silver} - GROUp - ATOM AG TYPE=AG CHARge=0.0 END -END {AG} - -RESIdue CD {cadmium} - GROUp - ATOM CD TYPE=CD CHARge=0.0 END -END {CD} - -RESIdue I {iodine} - GROUp - ATOM I TYPE=I CHARge=0.0 END -END {I} - -RESIdue XE {xenon} - GROUp - ATOM XE TYPE=XE CHARge=0.0 END -END {XE} - -RESIdue CS {cesium} - GROUp - ATOM CS TYPE=CS CHARge=0.0 END -END {CS} - -RESIdue HO {holmium} - GROUp - ATOM HO TYPE=HO CHARge=0.0 END -END {HO} - -RESIdue YB {ytterbium} - GROUp - ATOM YB TYPE=YB CHARge=0.0 END -END {YB} - -RESIdue OS {osmium} - GROUp - ATOM OS TYPE=OS CHARge=0.0 END -END {OS} - -RESIdue IR {iridium} - GROUp - ATOM IR TYPE=IR CHARge=0.0 END -END {IR} - -RESIdue PT {platinum} - GROUp - ATOM PT TYPE=PT CHARge=0.0 END -END {PT} - -RESIdue AU {gold} - GROUp - ATOM AU TYPE=AU CHARge=0.0 END -END {AU} - -RESIdue HG {mercury} - GROUp - ATOM HG TYPE=HG CHARge=0.0 END -END {HG} - -RESIdue PB {lead} - GROUp - ATOM PB TYPE=PB CHARge=0.0 END -END {PB} - -!RESIdue U {uranium} -! GROUp -! ATOM U TYPE=U CHARge=0.0 END -!END {U} - -{- ============================ ionic states ============================== -} - -RESIdue LI1 {lithium 1+} - GROUp - ATOM LI+1 TYPE=LI+1 CHARge=+1.0 END -END {LI1} - -RESIdue F1 {fluorine 1-} - GROUp - ATOM F-1 TYPE=F-1 CHARge=-1.0 END -END {F1} - -RESIdue NA1 {sodium 1+} - GROUp - ATOM NA+1 TYPE=NA+1 CHARge=+1.0 END -END {NA1} - -RESIdue MG2 {magnesium 2+} - GROUp - ATOM MG+2 TYPE=MG+2 CHARge=+2.0 END -END {MG2} - -RESIdue AL3 {aluminum 3+} - GROUp - ATOM AL+3 TYPE=AL+3 CHARge=+3.0 END -END {AL3} - -RESIdue CL1 {chloride 1-} - GROUp - ATOM CL-1 TYPE=CL-1 CHARge=-1.0 END -END {CL1} - -RESIdue K1 {potassium 1+} - GROUp - ATOM K+1 TYPE=K+1 CHARge=+1.0 END -END {K1} - -RESIdue CA2 {calcium 2+} - GROUp - ATOM CA+2 TYPE=CA+2 CHARge=+2.0 END -END {CA2} - -RESIdue V2 {vanadium 2+} - GROUp - ATOM V+2 TYPE=V+2 CHARge=+2.0 END -END {V2} - -RESIdue V3 {vanadium 3+} - GROUp - ATOM V+3 TYPE=V+3 CHARge=+3.0 END -END {V3} - -RESIdue CR2 {chromium 2+} - GROUp - ATOM CR+2 TYPE=CR+2 CHARge=+2.0 END -END {CR2} - -RESIdue CR3 {chromium 3+} - GROUp - ATOM CR+3 TYPE=CR+3 CHARge=+3.0 END -END {CR3} - -RESIdue MN2 {manganese 2+} - GROUp - ATOM MN+2 TYPE=MN+2 CHARge=+2.0 END -END {MN2} - -RESIdue MN3 {manganese 3+} - GROUp - ATOM MN+3 TYPE=MN+3 CHARge=+3.0 END -END {MN3} - -RESIdue FE2 {iron 2+} - GROUp - ATOM FE+2 TYPE=FE+2 CHARge=+2.0 END -END {FE2} - -RESIdue FE3 {iron 3+} - GROUp - ATOM FE+3 TYPE=FE+3 CHARge=+3.0 END -END {FE3} - -RESIdue NI2 {nickel 2+} - GROUp - ATOM NI+2 TYPE=NI+2 CHARge=+2.0 END -END {NI2} - -RESIdue CO2 {cobalt 2+} - GROUp - ATOM CO+2 TYPE=CO+2 CHARge=+2.0 END -END {CO2} - -RESIdue CO3 {cobalt 3+} - GROUp - ATOM CO+3 TYPE=CO+3 CHARge=+3.0 END -END {CO3} - -RESIdue CU1 {copper 1+} - GROUp - ATOM CU+1 TYPE=CU+1 CHARge=+1.0 END -END {CU1} - -RESIdue CU2 {copper 2+} - GROUp - ATOM CU+2 TYPE=CU+2 CHARge=+2.0 END -END {CU2} - -RESIdue ZN2 {zinc 2+} - GROUp - ATOM ZN+2 TYPE=ZN+2 CHARge=+0.96 END ! changed AB for better ZN coordination by CYF -END {ZN2} - -RESIdue BR1 {bromine 1-} - GROUp - ATOM BR-1 TYPE=BR-1 CHARge=-1.0 END -END {BR1} - -RESIdue SR2 {strontium 2+} - GROUp - ATOM SR+2 TYPE=SR+2 CHARge=+2.0 END -END {SR2} - -RESIdue MO3 {molybdenum 3+} - GROUp - ATOM MO+3 TYPE=MO+3 CHARge=+3.0 END -END {MO3} - -RESIdue AG1 {silver 1+} - GROUp - ATOM AG+1 TYPE=AG+1 CHARge=+1.0 END -END {AG1} - -RESIdue CD2 {cadmium 2+} - GROUp - ATOM CD+2 TYPE=CD+2 CHARge=+2.0 END -END {CD2} - -RESIdue I1 {iodine 1-} - GROUp - ATOM I-1 TYPE=I-1 CHARge=-1.0 END -END {I1} - -RESIdue CS1 {cesium 1+} - GROUp - ATOM CS+1 TYPE=CS+1 CHARge=+1.0 END -END {CS1} - -RESIdue HO3 {holmium 3+} - GROUp - ATOM HO+3 TYPE=HO+3 CHARge=+3.0 END -END {HO3} - -RESIdue YB2 {ytterbium 2+} - GROUp - ATOM YB+2 TYPE=YB+2 CHARge=+2.0 END -END {YB2} - -RESIdue YB3 {ytterbium 3+} - GROUp - ATOM YB+3 TYPE=YB+3 CHARge=+3.0 END -END {YB3} - -RESIdue OS4 {osmium 4+} - GROUp - ATOM OS+4 TYPE=OS+4 CHARge=+4.0 END -END {OS4} - -RESIdue IR3 {iridium 3+} - GROUp - ATOM IR+3 TYPE=IR+3 CHARge=+3.0 END -END {IR3} - -RESIdue PT2 {platinum 2+} - GROUp - ATOM PT+2 TYPE=PT+2 CHARge=+2.0 END -END {PT2} - -RESIdue AU1 {gold 1+} - GROUp - ATOM AU+1 TYPE=AU+1 CHARge=+1.0 END -END {AU1} - -RESIdue AU3 {gold 3+} - GROUp - ATOM AU+3 TYPE=AU+3 CHARge=+3.0 END -END {AU3} - -RESIdue HG1 {mercury 1+} - GROUp - ATOM HG+1 TYPE=HG+1 CHARge=+1.0 END -END {HG1} - -RESIdue HG2 {mercury 2+} - GROUp - ATOM HG+2 TYPE=HG+2 CHARge=+2.0 END -END {HG2} - -RESIdue PB2 {lead 2+} - GROUp - ATOM PB+2 TYPE=PB+2 CHARge=+2.0 END -END {PB2} - -RESIdue U3 {uranium 3+} - GROUp - ATOM U+3 TYPE=U+3 CHARge=+3.0 END -END {U3} - -RESIdue U4 {uranium 4+} - GROUp - ATOM U+4 TYPE=U+4 CHARge=+4.0 END -END {U4} - -{- ========================= multi-atom species =========================== -} - -RESIdue SO4 {Sulphate} - GROUP - ATOM S TYPE=SUF CHARGE=+2.0 END - ATOM O1 TYPE=OUF CHARGE=-1.0 END - ATOM O2 TYPE=OUF CHARGE=-1.0 END - ATOM O3 TYPE=OUF CHARGE=-1.0 END - ATOM O4 TYPE=OUF CHARGE=-1.0 END - - BOND S O1 - BOND S O2 - BOND S O3 - BOND S O4 - -END {SO4} - -RESIdue PO4 {Phosphate} - GROUP - ATOM P TYPE=PHF CHARGE=+2.0 END - ATOM O1 TYPE=OHF CHARGE=-1.0 END - ATOM O2 TYPE=OHF CHARGE=-1.0 END - ATOM O3 TYPE=OHF CHARGE=-1.0 END - ATOM O4 TYPE=OHF CHARGE=-1.0 END - - BOND P O1 - BOND P O2 - BOND P O3 - BOND P O4 - -END {PO4} - -RESIdue WO4 {Tungstate} - GROUP - ATOM W TYPE=W CHARGE=+2.0 END - ATOM O1 TYPE=OWF CHARGE=-1.0 END - ATOM O2 TYPE=OWF CHARGE=-1.0 END - ATOM O3 TYPE=OWF CHARGE=-1.0 END - ATOM O4 TYPE=OWF CHARGE=-1.0 END - - BOND W O1 - BOND W O2 - BOND W O3 - BOND W O4 - -END {WO4} - -set echo=true end diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/ligand.param b/src/haddock/modules/topology/topoaa/cns/toppar/ligand.param deleted file mode 100644 index db6b34443..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/ligand.param +++ /dev/null @@ -1 +0,0 @@ -! Put in this file your ligand parameters if needed diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/ligand.top b/src/haddock/modules/topology/topoaa/cns/toppar/ligand.top deleted file mode 100644 index 3d72f2d20..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/ligand.top +++ /dev/null @@ -1 +0,0 @@ -! Put in this file your ligand topology if needed diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/par_axis.pro b/src/haddock/modules/topology/topoaa/cns/toppar/par_axis.pro deleted file mode 100644 index 853c62dbc..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/par_axis.pro +++ /dev/null @@ -1,17 +0,0 @@ -remark parameter file for dipolar coupling calculations -set message off echo off end - -bonds OO XX 1000.0 3.00 -bonds OO YY 1000.0 3.00 -bonds OO ZZ 1000.0 3.00 - -angle XX OO YY 1000.0 90.0 -angle XX OO ZZ 1000.0 90.0 -angle YY OO ZZ 1000.0 90.0 - -NONBonded XX 0.01 0.01 0.01 0.01 -NONBonded YY 0.01 0.01 0.01 0.01 -NONBonded ZZ 0.01 0.01 0.01 0.01 -NONBonded OO 0.01 0.01 0.01 0.01 - -set message on echo on end diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/par_axis_dani.pro b/src/haddock/modules/topology/topoaa/cns/toppar/par_axis_dani.pro deleted file mode 100644 index 853c62dbc..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/par_axis_dani.pro +++ /dev/null @@ -1,17 +0,0 @@ -remark parameter file for dipolar coupling calculations -set message off echo off end - -bonds OO XX 1000.0 3.00 -bonds OO YY 1000.0 3.00 -bonds OO ZZ 1000.0 3.00 - -angle XX OO YY 1000.0 90.0 -angle XX OO ZZ 1000.0 90.0 -angle YY OO ZZ 1000.0 90.0 - -NONBonded XX 0.01 0.01 0.01 0.01 -NONBonded YY 0.01 0.01 0.01 0.01 -NONBonded ZZ 0.01 0.01 0.01 0.01 -NONBonded OO 0.01 0.01 0.01 0.01 - -set message on echo on end diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/protein-allhdg5-4.param b/src/haddock/modules/topology/topoaa/cns/toppar/protein-allhdg5-4.param deleted file mode 100644 index 79a9a13c1..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/protein-allhdg5-4.param +++ /dev/null @@ -1,1977 +0,0 @@ -remarks file toppar/protein-allhdg5-4.param -remark -remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 -remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 -remark Geometric energy function parameters for distance geometry and -remark simulated annealing. -remark Original author: Michael Nilges, EMBL Heidelberg -remark Modifications: Mark A. Williams, UCL London -remark Several modifications for HADDOCK: Alexandre Bonvin, Utrecht Uni -remark Last modification 06-02-2021 - -set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) -set message=off echo=off end - -checkversion 1.3 - -!***********************************************************************! -! Copyright (C) 1995,1996 by Michael Nilges. All rights reserved. ! -! Copying and redistribution of this files is authorized only if etiher ! -! (1) you make absolutely no changes to your copy, including name, or ! -! (2) if you do make changes, you name it something other than ! -! topallhdg.pro and topallhdg.x.xx.pro, and clearly mark the changes. ! -! The information in this software is subject to change without notice ! -! and should not be construed as a commitment by the EMBL, UCL, Yale ! -! University, UCL or by the authors. Neither the EMBL, Yale University, ! -! UCL, nor the authors assume responsibility for the use or reliability ! -! of this software. We do hope, however, to get responses from users, ! -! especially when errors have been found. ! ! -!***********************************************************************! -! Description: ! -! This parameter file was originally derived from the parameter files ! -! PARMALLH6 and PARHCSDX. It was designed specifically for the initial ! -! stages of calculating structures from NMR restraints. ! -!***********************************************************************! -! PARHCSDX includes bond and angle parameters for non-hydrogen atoms ! -! derived from Cambridge Data Base model structures (R. A. Engh and R. ! -! Huber, Acta Cryst. Sect. A., 1991). Hydrogens were added with X-PLOR ! -! scripts for minimization and the PARAmeter LEARn statement. Dihedral, ! -! improper and non-bonded values are from previous PARALLHDG versions, ! -! and assigned to new atom types where appropriate. Due to the ! -! minimization procedure used in the derivation, there are very small ! -! deviations from the parameter values in PARHCSDX. ! -! Heavy atom types are exactly as in PARHCSDX, hydrogen types as in ! -! PARALLHDG. ! -!***********************************************************************! -! History: -! HADDOCK2.3, several additions for special residues and patches -! CNS v1.3, revision 7 (1-10-2012), added improper NE2 CE1 CD2 HE2 for HIS residue -! CNS v1,3, revision 6 (8-18-2011), added parameters for MSE residue -! version CNS 1.3, revision 2: added impropers for Arg planarity -! version UCL (07-Jul-01) : modified backbone & disulphide paprameters -! version UCL (05-Jul-01) : put dihedrals to maximum of 2 kcal/mol -! version UCL (03-Jul-01) : added new backbone dihedral parameters -! version UCL (27-Jun-01) : restored original PROLSQ 1-4 parameters except larger aliphatic H radius -! version UCL (02-Apr-00) : modified 1-4 PROLSQ parameters -! version UCL (02-Apr-00) : modified aliphatic H radii -! version UCL (14-Mar-00) : modified peptide bond and disulphide impropers/dihedrals -! version UCL (12-Mar-00) : added or modified N and C terminus, CH3 & NH3 parameters -! version UCL (10-Mar-00) : added CONTACT non-bond parameters -! version UCL (09-Mar-00) : added or modified planar chi2 or chi3 -! version 5.10 (24-Feb-99) : larger aliphatic hydrogens (test - not now active?) -! version 5.03 (13-Nov-98) : corrected aromatic chi2 -! version 5.02 (19-Aug-98) : corrected cis peptide bond -! version 5.01 (20-Mar-98) : put side-chain dihedrals to 5 kcal/mol -! version 5.00 (16-Feb-98) : allow different nonbonded parameter options -! version 4.04 (28-Jan-98) : added missing dihedral parameters -! version 4.03 (27-Mar-97) : added missing dihedral parameters -! version 4.02 (25-Sep-96) : added missing parameters -! version 4.01 (29-Jul-96) : added missing covalent parameters -! version 4.00 (19-Jul-96) : all atom types from CSDX implemented -! version 3.00 (24-Oct-95) : mapped CSDX parmameters on parallhdg, -! no changes in topallhdg -! -! previous modifications: -! proline residue modified (MN) -! added hbond acceptor and donor definitions for analysis (MN) -! all references to internal coordinates (IC's) removed (MN) -! added stereospecific impropers for all pro-chiral centers (ATB, JK) -! modification of PARMALLH6 parameters to improve geometric consistency (JK) -! all dihedrals defining planarity converted to impropers (MN, PK) -! additional impropers at planar centers (MN) -!***********************************************************************! - -!added by nocky - BOND S C 1000.000 {sd= 0.001} 1.822 - ANGLe CH2E S C 500.00 {sd= 0.031} 100.00 - ANGLe S C CH1E 500.00 {sd= 0.031} 113.00 - ANGLe S C O 500.00 {sd= 0.031} 120.00 - IMPRoper HA CH1E CH2E HA 500.00 {sd= 0.031} 0 180.0000 - DIHEdral O C CH1E HA 5.00 3 0.0000 - DIHEdral CH2E S C CH1E 5.00 3 0.0000 - DIHEdral CH2E S C O 5.00 3 0.0000 - - -!added by hans for trimethyl-lysine (220307) - BOND CH3E NC4 1000.000 {sd= 0.001} 1.4700 - BOND CH2E NC4 1000.000 {sd= 0.001} 1.4700 - ANGLe CH2E NC4 CH3E 500.000 {sd= 0.031} 109.5000 - ANGLe CH3E NC4 CH3E 500.000 {sd= 0.031} 109.5000 - ANGLe NC4 CH3E HA 500.000 {sd= 0.031} 109.5000 - ANGLe CH2E CH2E NC4 500.000 {sd= 0.031} 109.5000 - ANGLe HA CH2E NC4 500.000 {sd= 0.031} 109.5000 - IMPRoper HA HA CH2E NC4 500.000 {sd= 0.031} 0 35.2640 - IMPRoper CH3E CH3E CH2E CH3E 500.000 {sd= 0.031} 0 35.2640 - DIHEdral NC4 CH2E CH2E CH2E 1.000 3 0.0000 - DIHEdral CH3E NC4 CH2E CH2E 1.000 3 180.0000 - -!added by A. Bonvin for dimethyl-lysine (30-04-2009) - BOND HC NC3 1000.000 {sd= 0.001} 1.040 - BOND CH3E NC3 1000.000 {sd= 0.001} 1.4700 - BOND CH2E NC3 1000.000 {sd= 0.001} 1.4700 - ANGLe CH2E NC3 HC 500.000 {sd= 0.031} 109.5000 - ANGLe CH2E NC3 CH3E 500.000 {sd= 0.031} 109.5000 - ANGLe HC NC3 CH3E 500.000 {sd= 0.031} 109.5000 - ANGLe CH3E NC3 CH3E 500.000 {sd= 0.031} 109.5000 - ANGLe NC3 CH3E HA 500.000 {sd= 0.031} 109.5000 - ANGLe NC3 HC HC 500.000 {sd= 0.031} 109.5000 - ANGLe CH2E CH2E NC3 500.000 {sd= 0.031} 109.5000 - ANGLe HA CH2E NC3 500.000 {sd= 0.031} 109.5000 - IMPRoper HA HA CH2E NC3 500.000 {sd= 0.031} 0 35.2640 - IMPRoper CH3E CH3E CH2E HC 500.000 {sd= 0.031} 0 35.2640 - DIHEdral NC3 CH2E CH2E CH2E 1.000 3 0.0000 - DIHEdral CH3E NC3 CH2E CH2E 1.000 3 180.0000 - -!added by A. Bonvin for monomethyl-lysine (30-04-2009) - BOND HC NC2 1000.000 {sd= 0.001} 1.040 - BOND CH3E NC2 1000.000 {sd= 0.001} 1.4700 - BOND CH2E NC2 1000.000 {sd= 0.001} 1.4700 - ANGLe CH2E NC2 HC 500.000 {sd= 0.031} 109.5000 - ANGLe CH2E NC2 CH3E 500.000 {sd= 0.031} 109.5000 - ANGLe CH3E NC2 HC 500.000 {sd= 0.031} 109.5000 - ANGLe NC2 CH3E HA 500.000 {sd= 0.031} 109.5000 - ANGLe NC2 HC HC 500.000 {sd= 0.031} 109.5000 - ANGLe CH2E CH2E NC2 500.000 {sd= 0.031} 109.5000 - ANGLe HA CH2E NC2 500.000 {sd= 0.031} 109.5000 - IMPRoper HA HA CH2E NC2 500.000 {sd= 0.031} 0 35.2640 - IMPRoper HC CH3E CH2E HC 500.000 {sd= 0.031} 0 35.2640 - DIHEdral NC2 CH2E CH2E CH2E 1.000 3 0.0000 - DIHEdral CH3E NC2 CH2E CH2E 1.000 3 180.0000 - - BOND C CH1E 1000.000 {sd= 0.001} 1.525 - BOND C CH2E 1000.000 {sd= 0.001} 1.516 - BOND C CH3E 1000.000 {sd= 0.001} 1.507 ! added EAB - BOND C CH2G 1000.000 {sd= 0.001} 1.516 - BOND C N 1000.000 {sd= 0.001} 1.341 - BOND C NC2 1000.000 {sd= 0.001} 1.326 - BOND C NH1 1000.000 {sd= 0.001} 1.329 - BOND C NH2 1000.000 {sd= 0.001} 1.328 - BOND C O 1000.000 {sd= 0.001} 1.231 - BOND C OC 1000.000 {sd= 0.001} 1.249 - BOND C OH1 1000.000 {sd= 0.001} 1.433 !included Nov-16 for ASH/GLH - BOND C5 CH2E 1000.000 {sd= 0.001} 1.497 - BOND C5 CR1E 1000.000 {sd= 0.001} 1.357 - BOND C5 CR1H 1000.000 {sd= 0.001} 1.354 - BOND C5 NH1 1000.000 {sd= 0.001} 1.378 - BOND C5 NR 1000.000 {sd= 0.001} 1.373 - BOND C5W CH2E 1000.000 {sd= 0.001} 1.498 - BOND C5W CR1E 1000.000 {sd= 0.001} 1.365 - BOND C5W CW 1000.000 {sd= 0.001} 1.433 - BOND CF CH2E 1000.000 {sd= 0.001} 1.502 - BOND CF CR1E 1000.000 {sd= 0.001} 1.385 - BOND CH1E CH1E 1000.000 {sd= 0.001} 1.540 - BOND CH1E CH2E 1000.000 {sd= 0.001} 1.530 - BOND CH1E CH3E 1000.000 {sd= 0.001} 1.521 - BOND CH1E HA 1000.000 {sd= 0.001} 1.080 - BOND CH1E N 1000.000 {sd= 0.001} 1.466 - BOND CH1E NH1 1000.000 {sd= 0.001} 1.458 - BOND CH1E NH3 1000.000 {sd= 0.001} 1.486 - BOND CH1E OH1 1000.000 {sd= 0.001} 1.433 !included 14-apr-99 - BOND CH1E OHP 1000.000 {sd= 0.001} 1.433 - BOND CH2E CH2E 1000.000 {sd= 0.001} 1.520 - BOND CH2E CH2P 1000.000 {sd= 0.001} 1.490 - BOND CH2E CH3E 1000.000 {sd= 0.001} 1.513 - BOND CH2E CY 1000.000 {sd= 0.001} 1.512 - BOND CH2E HA 1000.000 {sd= 0.001} 1.080 - BOND CH2E NH1 1000.000 {sd= 0.001} 1.460 - BOND CH2E NH3 1000.000 {sd= 0.001} 1.489 - BOND CH2E OH1 1000.000 {sd= 0.001} 1.417 - BOND CH2E OHP 1000.000 {sd= 0.001} 1.417 - BOND CH2E S 1000.000 {sd= 0.001} 1.822 - BOND CH2E SH1E 1000.000 {sd= 0.001} 1.808 - BOND CH2E SH1C 1000.000 {sd= 0.001} 1.808 - BOND CH2E SM 1000.000 {sd= 0.001} 1.803 - BOND CH2E SE 1000.000 {sd= 0.001} 1.803 ! for MSE - BOND CH2G HA 1000.000 {sd= 0.001} 1.080 - BOND CH2G NH1 1000.000 {sd= 0.001} 1.451 - BOND CH2G NH3 1000.000 {sd= 0.001} 1.489 - BOND CH2P CH2P 1000.000 {sd= 0.001} 1.504 - BOND CH2E CH1P 1000.000 {sd= 0.001} 1.504 - BOND CH2P CH1P 1000.000 {sd= 0.001} 1.504 - BOND CH1P HA 1000.000 {sd= 0.001} 1.080 - BOND CH2P HA 1000.000 {sd= 0.001} 1.080 - BOND CH1P OH1 1000.000 {sd= 0.001} 1.433 - BOND CH2P N 1000.000 {sd= 0.001} 1.473 - BOND CH1P N 1000.000 {sd= 0.001} 1.473 - BOND CH2P NH3 1000.000 {sd= 0.001} 1.474 - BOND CH1P NH3 1000.000 {sd= 0.001} 1.474 - BOND CH3E HA 1000.000 {sd= 0.001} 1.080 - BOND CH3E SM 1000.000 {sd= 0.001} 1.791 - BOND CH3E SE 1000.000 {sd= 0.001} 1.791 ! for MSE - BOND CH3E NH1 1000.000 {sd= 0.001} 1.430 ! for NME - BOND CR1E CR1E 1000.000 {sd= 0.001} 1.382 - BOND CR1E CR1W 1000.000 {sd= 0.001} 1.400 - BOND CR1E CW 1000.000 {sd= 0.001} 1.398 - BOND CR1E CY 1000.000 {sd= 0.001} 1.389 - BOND CR1E CY2 1000.000 {sd= 0.001} 1.379 - BOND CR1E HA 1000.000 {sd= 0.001} 1.080 - BOND CR1E NH1 1000.000 {sd= 0.001} 1.373 - BOND CR1E NR 1000.000 {sd= 0.001} 1.391 - BOND CR1H HA 1000.000 {sd= 0.001} 1.081 - BOND CR1H NH1 1000.000 {sd= 0.001} 1.374 - BOND CR1H NR 1000.000 {sd= 0.001} 1.374 - BOND CR1W CR1W 1000.000 {sd= 0.001} 1.368 - BOND CR1W CY2 1000.000 {sd= 0.001} 1.379 - BOND CR1W CW 1000.000 {sd= 0.001} 1.393 - BOND CR1W HA 1000.000 {sd= 0.001} 1.080 - BOND CRH HA 1000.000 {sd= 0.001} 1.080 - BOND CRH NH1 1000.000 {sd= 0.001} 1.341 - BOND CRH NR 1000.000 {sd= 0.001} 1.319 - BOND CRHH HA 1000.000 {sd= 0.001} 1.080 - BOND CRHH NH1 1000.000 {sd= 0.001} 1.321 - BOND CRHH NR 1000.000 {sd= 0.001} 1.321 - BOND CW CW 1000.000 {sd= 0.001} 1.409 - BOND CW NH1 1000.000 {sd= 0.001} 1.370 - BOND CY2 OH1 1000.000 {sd= 0.001} 1.376 - BOND CY2 OHP 1000.000 {sd= 0.001} 1.376 - BOND CY2 OUF 1000.000 {sd= 0.001} 1.376 - BOND H NH1 1000.000 {sd= 0.001} 0.980 - BOND H NH2 1000.000 {sd= 0.001} 0.980 - BOND H OH1 1000.000 {sd= 0.001} 0.960 - BOND H SH1E 1000.000 {sd= 0.001} 1.325 ! from CHARMM22 - BOND HC NH3 1000.000 {sd= 0.001} 1.040 - BOND S S 1000.000 {sd= 0.001} 2.030 - BOND CCIS CH1E 1000.000 {sd= 0.001} 1.525 ! CCIS is for cis peptide bond - BOND CCIS CH2E 1000.000 {sd= 0.001} 1.516 - BOND CCIS CH2G 1000.000 {sd= 0.001} 1.516 - BOND CCIS N 1000.000 {sd= 0.001} 1.341 - BOND CCIS NC2 1000.000 {sd= 0.001} 1.326 - BOND CCIS NH1 1000.000 {sd= 0.001} 1.329 - BOND CCIS NH2 1000.000 {sd= 0.001} 1.328 - BOND CCIS O 1000.000 {sd= 0.001} 1.231 - BOND CCIS OC 1000.000 {sd= 0.001} 1.249 - BOND NR PP 1000.0 1.610 - BOND SM PP 1000.0 2.094 - BOND PP OR3 1000.0 1.610 - BOND PP OHP 1000.0 1.610 - BOND PP OP1 1000.0 1.485 - BOND SUF OUF 1000.0 1.475 - BOND OC CA+2 1000.0 2.500 -! next ones added for iron-sulphur cluster - BOND SH1E FS 1000.0 2.300 - BOND FS SF 1000.0 2.200 - BOND CD28 O3P 1000.0 1.430 - -! Residue PNS -evaluate ($pd_x = 1.0) - -eval ($pd_v=$pd_x* 15991.7) BOND CD28 OR3 $pd_v 1.430 -eval ($pd_v=$pd_x* 13971.0) BOND CD28 HD28 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD28 HD29 $pd_v 1.090 -eval ($pd_v=$pd_x* 16001.4) BOND CD29 CD28 $pd_v 1.530 -eval ($pd_v=$pd_x* 16001.4) BOND CD29 CD30 $pd_v 1.530 -eval ($pd_v=$pd_x* 16001.4) BOND CD29 CD31 $pd_v 1.530 -eval ($pd_v=$pd_x* 16001.4) BOND CD29 CD32 $pd_v 1.530 -eval ($pd_v=$pd_x* 13971.0) BOND CD30 HD31 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD30 HD32 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD30 HD30 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD31 HD34 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD31 HD35 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD31 HD33 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD32 HD36 $pd_v 1.090 -eval ($pd_v=$pd_x* 15991.7) BOND CD32 OD33 $pd_v 1.430 -eval ($pd_v=$pd_x* 16001.4) BOND CD32 CD34 $pd_v 1.530 -eval ($pd_v=$pd_x* 15009.6) BOND OD33 HD46 $pd_v 1.000 -eval ($pd_v=$pd_x* 24009.7) BOND CD34 OD35 $pd_v 1.230 -eval ($pd_v=$pd_x* 18024.7) BOND CD34 ND36 $pd_v 1.340 -eval ($pd_v=$pd_x* 17877.6) BOND ND36 HD48 $pd_v 1.000 -eval ($pd_v=$pd_x* 17993.7) BOND CD37 ND36 $pd_v 1.470 -eval ($pd_v=$pd_x* 13971.0) BOND CD37 HD37 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD37 HD38 $pd_v 1.090 -eval ($pd_v=$pd_x* 16001.4) BOND CD37 CD38 $pd_v 1.530 -eval ($pd_v=$pd_x* 13971.0) BOND CD38 HD39 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD38 HD4A $pd_v 1.090 -eval ($pd_v=$pd_x* 16001.4) BOND CD39 CD38 $pd_v 1.530 -eval ($pd_v=$pd_x* 24009.7) BOND CD39 OD40 $pd_v 1.230 -eval ($pd_v=$pd_x* 18024.7) BOND CD39 ND41 $pd_v 1.340 -eval ($pd_v=$pd_x* 17877.6) BOND ND41 HD41 $pd_v 1.000 -eval ($pd_v=$pd_x* 17993.7) BOND CD42 ND41 $pd_v 1.470 -eval ($pd_v=$pd_x* 13971.0) BOND CD42 HD42 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD42 HD43 $pd_v 1.090 -eval ($pd_v=$pd_x* 16001.4) BOND CD42 CD43 $pd_v 1.530 -eval ($pd_v=$pd_x* 13971.0) BOND CD43 HD44 $pd_v 1.090 -eval ($pd_v=$pd_x* 13971.0) BOND CD43 HD45 $pd_v 1.090 -eval ($pd_v=$pd_x* 17993.1) BOND CD43 SD44 $pd_v 1.830 -eval ($pd_v=$pd_x* 15000.1) BOND SD44 HD47 $pd_v 1.330 - - -! Residue DRG -evaluate ($pd_x = 1.0) - -eval ($pd_v=$pd_x* 16000.0) BOND CHAC CHAS $pd_v 1.530 -eval ($pd_v=$pd_x* 16000.0) BOND CHAS CHAD $pd_v 1.530 -eval ($pd_v=$pd_x* 18000.0) BOND CHAS NHAQ $pd_v 1.470 -eval ($pd_v=$pd_x* 16000.0) BOND CHAS CHAO $pd_v 1.530 -eval ($pd_v=$pd_x* 12000.0) BOND NHAQ OHAH $pd_v 1.460 -eval ($pd_v=$pd_x* 18000.0) BOND NHAQ CHAR $pd_v 1.470 -eval ($pd_v=$pd_x* 15000.0) BOND OHAH HHAA $pd_v 1.000 -eval ($pd_v=$pd_x* 16000.0) BOND CHAR CHAA $pd_v 1.530 -eval ($pd_v=$pd_x* 16000.0) BOND CHAR CHAB $pd_v 1.530 -eval ($pd_v=$pd_x* 16000.0) BOND CHAR CHAI $pd_v 1.530 -eval ($pd_v=$pd_x* 20000.0) BOND CHAI CHAO $pd_v 1.330 -eval ($pd_v=$pd_x* 16000.0) BOND CHAO CHAJ $pd_v 1.530 -eval ($pd_v=$pd_x* 18000.0) BOND CHAJ SHAL $pd_v 1.830 -eval ($pd_v=$pd_x* 20000.0) BOND SHAL S $pd_v 2.040 -eval ($pd_v=$pd_x* 18000.0) BOND S CHB $pd_v 1.830 -eval ($pd_v=$pd_x* 16000.0) BOND CHB CHA $pd_v 1.530 -eval ($pd_v=$pd_x* 16000.0) BOND CHA CH_Y $pd_v 1.530 -eval ($pd_v=$pd_x* 18000.0) BOND CHA NH_Y $pd_v 1.470 -eval ($pd_v=$pd_x* 20000.0) BOND CH_Y OHXT $pd_v 1.250 -eval ($pd_v=$pd_x* 20000.0) BOND CH_Y OH_Y $pd_v 1.250 -eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAC $pd_v 1.000 -eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAD $pd_v 1.000 -eval ($pd_v=$pd_x* 17900.0) BOND NH_Y HHAB $pd_v 1.000 - - - ANGLe C CH1E CH1E 500.00 {sd= 0.031} 109.0754 - ANGLe C CH1E CH2E 500.00 {sd= 0.031} 110.1094 - ANGLe C CH1E CH3E 500.00 {sd= 0.031} 110.4838 - ANGLe C CH1E HA 500.00 {sd= 0.031} 108.9914 - ANGLe C CH1E N 500.00 {sd= 0.031} 111.9082 - ANGLe C CH1E NH1 500.00 {sd= 0.031} 111.1396 - ANGLe C CH1E NH3 500.00 {sd= 0.031} 111.1703 - ANGLe C CH2E CH1E 500.00 {sd= 0.031} 112.5947 - ANGLe C CH2E CH2E 500.00 {sd= 0.031} 112.5943 - ANGLe C CH2E HA 500.00 {sd= 0.031} 108.5877 - ANGLe C CH3E HA 500.00 {sd= 0.031} 108.5877 - ANGLe C CH2G HA 500.00 {sd= 0.031} 108.8528 - ANGLe C CH2G NH1 500.00 {sd= 0.031} 112.4999 - ANGLe C CH2G NH3 500.00 {sd= 0.031} 112.4990 - ANGLe C N CH1E 500.00 {sd= 0.031} 122.7632 - ANGLe C N CH2E 500.00 {sd= 0.031} 124.1226 - ANGLe C N CH2P 500.00 {sd= 0.031} 125.1134 - ANGLe C N CH1P 500.00 {sd= 0.031} 125.1134 - ANGLe C NC2 HC 500.00 {sd= 0.031} 119.9992 - ANGLe C NH1 CH1E 500.00 {sd= 0.031} 121.6541 - ANGLe C NH1 CH2E 500.00 {sd= 0.031} 124.1226 - ANGLe C NH1 CH3E 500.00 {sd= 0.031} 124.1226 ! for NME - ANGLe C NH1 CH2G 500.00 {sd= 0.031} 120.5859 - ANGLe C NH1 H 500.00 {sd= 0.031} 119.2489 - ANGLe C NH2 H 500.00 {sd= 0.031} 118.1853 - ANGLe C OH1 H 500.00 {sd= 0.031} 109.4969 - ANGLe C5 CH2E CH1E 500.00 {sd= 0.031} 113.7931 - ANGLe C5 CH2E HA 500.00 {sd= 0.031} 108.1195 - ANGLe C5 CR1E HA 500.00 {sd= 0.031} 126.2616 - ANGLe C5 CR1E NH1 500.00 {sd= 0.031} 106.5015 - ANGLe C5 CR1E NR 500.00 {sd= 0.031} 109.4272 - ANGLe C5 CR1H HA 500.00 {sd= 0.031} 126.4031 - ANGLe C5 CR1H NH1 500.00 {sd= 0.031} 107.1610 - ANGLe C5 CR1H NR 500.00 {sd= 0.031} 107.1610 - ANGLe C5 NH1 CRH 500.00 {sd= 0.031} 108.0959 - ANGLe C5 NH1 CRHH 500.00 {sd= 0.031} 109.4352 - ANGLe C5 NR CRHH 500.00 {sd= 0.031} 109.4352 - ANGLe C5 NH1 H 500.00 {sd= 0.031} 126.0497 - ANGLe C5 NR CRH 500.00 {sd= 0.031} 105.7163 - ANGLe C5W CH2E CH1E 500.00 {sd= 0.031} 113.5788 - ANGLe C5W CH2E CH2E 500.00 {sd= 0.031} 113.5788 - ANGLe C5W CH2E HA 500.00 {sd= 0.031} 108.1831 - ANGLe C5W CR1E HA 500.00 {sd= 0.031} 124.5037 - ANGLe C5W CR1E NH1 500.00 {sd= 0.031} 110.0962 - ANGLe C5W CW CR1E 500.00 {sd= 0.031} 133.9320 - ANGLe C5W CW CW 500.00 {sd= 0.031} 107.2333 - ANGLe CF CH2E CH1E 500.00 {sd= 0.031} 113.7937 - ANGLe CF CH2E HA 500.00 {sd= 0.031} 108.1268 - ANGLe CF CR1E CR1E 500.00 {sd= 0.031} 120.7850 - ANGLe CF CR1E HA 500.00 {sd= 0.031} 119.4540 - ANGLe CH1E C N 500.00 {sd= 0.031} 116.9940 - ANGLe CH2E C N 500.00 {sd= 0.031} 116.9940 - ANGLe CH3E C N 500.00 {sd= 0.031} 116.9940 - ANGLe CH1E C NH1 500.00 {sd= 0.031} 116.1998 - ANGLe CH1E C NH2 500.00 {sd= 0.031} 116.1998 - ANGLe CH3E C NH1 500.00 {sd= 0.031} 116.1998 - ANGLe CH1E C O 500.00 {sd= 0.031} 120.8258 - ANGLe CH1E C OC 500.00 {sd= 0.031} 118.0611 - ANGLe CH1E CH1E CH2E 500.00 {sd= 0.031} 110.3824 - ANGLe CH1E CH1E CH3E 500.00 {sd= 0.031} 110.4882 - ANGLe CH1E CH1E HA 500.00 {sd= 0.031} 108.2775 - ANGLe CH1E CH1E NH1 500.00 {sd= 0.031} 111.4875 - ANGLe CH1E CH1E NH3 500.00 {sd= 0.031} 111.4875 - ANGLe CH1E CH1E OH1 500.00 {sd= 0.031} 109.600 ! included 14-APR-99 - ANGLe CH2E CH1E OH1 500.00 {sd= 0.031} 109.600 - ANGLe NH3 CH1E OH1 500.00 {sd= 0.031} 109.600 - ANGLe CH1E CH1E OHP 500.00 {sd= 0.031} 109.600 - ANGLe CH1E CH2E CH1E 500.00 {sd= 0.031} 116.0385 - ANGLe CH1E CH2E CH2E 500.00 {sd= 0.031} 114.0589 - ANGLe CH1E CH2E CH2P 500.00 {sd= 0.031} 104.3952 - ANGLe CH1E CH2E CH1P 500.00 {sd= 0.031} 104.3952 - ANGLe CH1E CH2E CH3E 500.00 {sd= 0.031} 113.7404 - ANGLe CH1E CH2E CY 500.00 {sd= 0.031} 113.8748 - ANGLe CH1E CH2E HA 500.00 {sd= 0.031} 109.2833 - ANGLe CH1E CH2E OH1 500.00 {sd= 0.031} 111.0593 - ANGLe CH1E CH2E OHP 500.00 {sd= 0.031} 111.0593 - ANGLe CH1E CH2E S 500.00 {sd= 0.031} 114.3551 - ANGLe CH1E CH2E SH1E 500.00 {sd= 0.031} 114.3558 - ANGLe CH1E CH2E SH1C 500.00 {sd= 0.031} 114.3558 - ANGLe C CH2E SM 500.00 {sd= 0.031} 114.3558 - ANGLe CH1E CH2E SM 500.00 {sd= 0.031} 114.3558 - ANGLe CH1E CH2E SE 500.00 {sd= 0.031} 114.3558 ! for MSE - ANGLe CH1E CH3E HA 500.00 {sd= 0.031} 109.4726 - ANGLe CH1E N CH2P 500.00 {sd= 0.031} 112.1234 - ANGLe CH1E N CH1P 500.00 {sd= 0.031} 112.1234 - ANGLe CH1E NH1 H 500.00 {sd= 0.031} 119.2367 - ANGLe CH1E NH3 CH2P 500.00 {sd= 0.031} 110.6738 - ANGLe CH1E NH3 CH1P 500.00 {sd= 0.031} 110.6738 -!!! ANGLe CH1E NH3 HC 500.00 {sd= 0.031} 104.9708 - ANGLe CH1E NH3 HC 500.00 {sd= 0.031} 109.4688 !estimated (from Gly) 14-APR-99 - ANGLe CH1E OH1 H 500.00 {sd= 0.031} 109.5 ! included 14-APR-99 - ANGLe CH1P OH1 H 500.00 {sd= 0.031} 109.5 ! included 14-APR-99 - ANGLe CH1P OHP H 500.00 {sd= 0.031} 109.5 ! included 14-APR-99 - ANGLe CH1 OHP PP 500.00 {sd= 0.031} 120.0000 - ANGLe CH2 OHP PP 500.00 {sd= 0.031} 120.0000 - ANGLe CH1E OHP PP 500.00 {sd= 0.031} 120.0000 - ANGLe CH2E OHP PP 500.00 {sd= 0.031} 120.0000 - ANGLe CH2E C NH1 500.00 {sd= 0.031} 116.1998 - ANGLe CH2E C NH2 500.00 {sd= 0.031} 116.4617 - ANGLe CH2E C O 500.00 {sd= 0.031} 120.9106 - ANGLe CH2E C OH1 500.00 {sd= 0.031} 120.9106 - ANGLe CH3E C O 500.00 {sd= 0.031} 120.9106 ! added EAB - ANGLe CH2E C OC 500.00 {sd= 0.031} 118.4969 - ANGLe CH2E C5 CR1E 500.00 {sd= 0.031} 129.6325 - ANGLe CH2E C5 CR1H 500.00 {sd= 0.031} 131.2043 - ANGLe CH2E C5 NH1 500.00 {sd= 0.031} 123.4237 - ANGLe CH2E C5 NR 500.00 {sd= 0.031} 121.5772 - ANGLe CH2E C5W CR1E 500.00 {sd= 0.031} 126.9191 - ANGLe CH2E C5W CW 500.00 {sd= 0.031} 126.8167 - ANGLe CH2E CF CR1E 500.00 {sd= 0.031} 120.6527 - ANGLe CH2E CH1E CH3E 500.00 {sd= 0.031} 110.6376 - ANGLe CH2E CH1E HA 500.00 {sd= 0.031} 109.2487 - ANGLe CH2E CH1E N 500.00 {sd= 0.031} 103.0552 - ANGLe CH2E CH1E NH1 500.00 {sd= 0.031} 110.4763 - ANGLe CH2E CH1E NH3 500.00 {sd= 0.031} 110.4763 ! N term from 108.4924 14-MAR-00 - ANGLe CH2E CH2E CH2E 500.00 {sd= 0.031} 111.3121 - ANGLe CH2E CH2E HA 500.00 {sd= 0.031} 108.7236 - ANGLe CH2E CH2E NH1 500.00 {sd= 0.031} 111.9978 - ANGLe CH2E CH2E NH3 500.00 {sd= 0.031} 111.8939 - ANGLe CH2E CH2E SM 500.00 {sd= 0.031} 112.6822 - ANGLe CH2E CH2E SE 500.00 {sd= 0.031} 112.6822 ! for MSE - ANGLe CH2E CH2P CH2P 500.00 {sd= 0.031} 106.1000 - ANGLe CH2E CH1P CH2P 500.00 {sd= 0.031} 106.1000 - ANGLe CH2E CH2P CH1P 500.00 {sd= 0.031} 106.1000 - ANGLe CH1P CH2P HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH2P CH1P HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH1P CH1E HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH2P CH1E HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH1P CH2E HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH2P CH2E HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH2E CH2P HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH1E CH1P HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH1E CH2P HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH2E CH1P HA 500.00 {sd= 0.031} 109.9548 - ANGLe CH2E CH1P OH1 500.00 {sd= 0.031} 109.9548 - ANGLe CH2E CH1P OHP 500.00 {sd= 0.031} 109.9548 - ANGLe CH2E CH3E HA 500.00 {sd= 0.031} 109.4694 - ANGLe CH2E CY CR1E 500.00 {sd= 0.031} 120.9304 - ANGLe CH2E NH1 H 500.00 {sd= 0.031} 118.0987 - ANGLe CH2E NH3 HC 500.00 {sd= 0.031} 109.4693 - ANGLe CH2E OH1 H 500.00 {sd= 0.031} 109.4969 - ANGLe CH2E S S 500.00 {sd= 0.031} 103.7998 - ANGLe CH2E SH1E H 500.00 {sd= 0.031} 107.9769 - ANGLe CH2E SM CH3E 500.00 {sd= 0.031} 100.8987 - ANGLe CH2E SM CH2E 500.00 {sd= 0.031} 100.8987 - ANGLe CH2E SE CH3E 500.00 {sd= 0.031} 100.8987 ! for MSE - ANGLe CH2E SM PP 500.00 {sd= 0.031} 96.53 - ANGLe CH2G C N 500.00 {sd= 0.031} 117.7918 - ANGLe CH2G C NH1 500.00 {sd= 0.031} 116.3225 - ANGLe CH2G C NH2 500.00 {sd= 0.031} 116.4617 - ANGLe CH2G C O 500.00 {sd= 0.031} 120.6203 - ANGLe CH2G C OC 500.00 {sd= 0.031} 118.4971 - ANGLe CH2G NH1 H 500.00 {sd= 0.031} 119.7297 - ANGLe CH2G NH3 HC 500.00 {sd= 0.031} 109.4688 - ANGLe CH2P CH2P HA 500.00 {sd= 0.031} 110.3818 - ANGLe CH2P CH1P OH1 500.00 {sd= 0.031} 110.3818 - ANGLe CH2P CH1P OHP 500.00 {sd= 0.031} 110.3818 - ANGLe CH2P CH2P N 500.00 {sd= 0.031} 103.2695 - ANGLe CH2P CH2P NH3 500.00 {sd= 0.031} 103.6880 - ANGLe CH2P CH1P N 500.00 {sd= 0.031} 103.2695 - ANGLe CH1P CH2P N 500.00 {sd= 0.031} 103.2695 - ANGLe CH1P CH2P NH3 500.00 {sd= 0.031} 103.6880 - ANGLe CH2P CH1P NH3 500.00 {sd= 0.031} 103.6880 - ANGLe CH2P NH3 HC 500.00 {sd= 0.031} 123.8148 - ANGLe CH1P NH3 HC 500.00 {sd= 0.031} 123.8148 - ANGLe CH3E CH1E CH3E 500.00 {sd= 0.031} 110.7707 - ANGLe CH3E CH1E HA 500.00 {sd= 0.031} 108.1279 - ANGLe CH3E CH1E NH1 500.00 {sd= 0.031} 110.3844 - ANGLe CH3E CH1E NH3 500.00 {sd= 0.031} 110.4751 - ANGLe CH3E CH1E OH1 500.00 {sd= 0.031} 109.300 !included 14-APR-99 - ANGLe CH3E CH1E OHP 500.00 {sd= 0.031} 109.300 - ANGLe CH3E CH2E HA 500.00 {sd= 0.031} 108.0408 - ANGLe CH3E CH2E OH1 500.00 {sd= 0.031} 108.0961 - ANGLe CH3E CH2E OHP 500.00 {sd= 0.031} 108.0961 - ANGLe CR1E C5 NH1 500.00 {sd= 0.031} 105.6758 - ANGLe CR1E C5 NR 500.00 {sd= 0.031} 109.3402 - ANGLe CR1E C5W CW 500.00 {sd= 0.031} 106.2641 - ANGLe CR1E CF CR1E 500.00 {sd= 0.031} 118.6946 - ANGLe CR1E CR1E CR1E 500.00 {sd= 0.031} 119.9118 - ANGLe CR1E CR1E CR1W 500.00 {sd= 0.031} 121.1513 - ANGLe CR1E CR1E CW 500.00 {sd= 0.031} 118.6734 - ANGLe CR1E CR1E CY 500.00 {sd= 0.031} 121.1348 - ANGLe CR1E CR1E CY2 500.00 {sd= 0.031} 119.6224 - ANGLe CR1E CR1W CY2 500.00 {sd= 0.031} 119.6224 - ANGLe CR1E CR1E CY2 500.00 {sd= 0.031} 119.6224 - ANGLe CR1E CR1E HA 500.00 {sd= 0.031} 119.9433 - ANGLe CR1E CR1W CR1W 500.00 {sd= 0.031} 121.4832 - ANGLe CR1E CR1W HA 500.00 {sd= 0.031} 118.7598 - ANGLe CR1E CW CW 500.00 {sd= 0.031} 118.8347 - ANGLe CR1E CY CR1E 500.00 {sd= 0.031} 118.1392 - ANGLe CR1E CY2 CR1E 500.00 {sd= 0.031} 120.3463 - ANGLe CR1E CY2 CR1W 500.00 {sd= 0.031} 120.3463 - ANGLe CR1E CY2 OH1 500.00 {sd= 0.031} 119.8269 - ANGLe CR1E CY2 OHP 500.00 {sd= 0.031} 119.8269 - ANGLe CR1E CY2 OUF 500.00 {sd= 0.031} 119.8269 - ANGLe CR1E NH1 CRH 500.00 {sd= 0.031} 106.8630 - ANGLe CR1E NH1 CW 500.00 {sd= 0.031} 108.9983 - ANGLe CR1E NH1 H 500.00 {sd= 0.031} 125.8235 - ANGLe CR1E NR CRH 500.00 {sd= 0.031} 105.7678 - ANGLe CR1H C5 NH1 500.00 {sd= 0.031} 106.0900 - ANGLe CR1H NH1 CRHH 500.00 {sd= 0.031} 108.9901 - ANGLe CR1H NR CRHH 500.00 {sd= 0.031} 108.9901 - ANGLe CR1H NH1 H 500.00 {sd= 0.031} 125.5054 - ANGLe CR1W CR1E HA 500.00 {sd= 0.031} 119.1706 - ANGLe CR1W CR1W CW 500.00 {sd= 0.031} 117.4515 - ANGLe CR1W CR1W CY2 500.00 {sd= 0.031} 119.6224 - ANGLe CR1W CR1W HA 500.00 {sd= 0.031} 120.2616 - ANGLe CR1W CW CW 500.00 {sd= 0.031} 122.4059 - ANGLe CR1W CW NH1 500.00 {sd= 0.031} 130.1860 - ANGLe CR1W CY2 OH1 500.00 {sd= 0.031} 119.8269 - ANGLe CRH NH1 H 500.00 {sd= 0.031} 126.0322 - ANGLe CRHH NH1 H 500.00 {sd= 0.031} 125.1896 - ANGLe CRHH NR H 500.00 {sd= 0.031} 125.1896 - ANGLe CW CR1E CY2 500.00 {sd= 0.031} 119.6224 - ANGLe CW CR1E HA 500.00 {sd= 0.031} 121.0317 - ANGLe CW CR1W HA 500.00 {sd= 0.031} 121.7822 - ANGLe CW CW NH1 500.00 {sd= 0.031} 107.4081 - ANGLe CW NH1 H 500.00 {sd= 0.031} 125.9221 - ANGLe CY CH2E HA 500.00 {sd= 0.031} 108.0910 - ANGLe CY CR1E HA 500.00 {sd= 0.031} 119.1931 - ANGLe CY2 CR1E HA 500.00 {sd= 0.031} 120.3261 - ANGLe CY2 CR1W HA 500.00 {sd= 0.031} 118.7598 - ANGLe CY2 OH1 H 500.00 {sd= 0.031} 109.4984 - ANGLe CY2 OHP PP 500.00 {sd= 0.031} 120.0000 - ANGLe CY2 OUF SUF 500.00 {sd= 0.031} 120.0000 - ANGLe H NH2 H 500.00 {sd= 0.031} 123.6294 - ANGLe HA CH1E N 500.00 {sd= 0.031} 111.0977 - ANGLe HA CH1E NH1 500.00 {sd= 0.031} 108.0508 - ANGLe HA CH1E NH3 500.00 {sd= 0.031} 108.5074 - ANGLe HA CH1E OH1 500.00 {sd= 0.031} 108.6930 !assume like CH2E - ANGLe HA CH1E OHP 500.00 {sd= 0.031} 108.6930 !assume like CH2E - ANGLe HA CH2E HA 500.00 {sd= 0.031} 109.4074 - ANGLe HA CH2E NH1 500.00 {sd= 0.031} 108.9030 - ANGLe HA CH2E NH3 500.00 {sd= 0.031} 108.9390 - ANGLe HA CH2E OH1 500.00 {sd= 0.031} 108.6930 - ANGLe HA CH2E OHP 500.00 {sd= 0.031} 108.6930 - ANGLe HA CH2E S 500.00 {sd= 0.031} 107.9228 - ANGLe HA CH2E SH1E 500.00 {sd= 0.031} 107.9185 - ANGLe HA CH2E SH1C 500.00 {sd= 0.031} 107.9185 - ANGLe HA CH2E SM 500.00 {sd= 0.031} 108.6768 - ANGLe HA CH2E SE 500.00 {sd= 0.031} 108.6768 ! for MSE - ANGLe HA CH2G HA 500.00 {sd= 0.031} 108.8718 - ANGLe HA CH2G NH1 500.00 {sd= 0.031} 108.8510 - ANGLe HA CH2G NH3 500.00 {sd= 0.031} 108.8586 - ANGLe HA CH2P HA 500.00 {sd= 0.031} 110.4563 - ANGLe HA CH2P N 500.00 {sd= 0.031} 110.8278 - ANGLe HA CH2P NH3 500.00 {sd= 0.031} 110.7246 - ANGLe OH1 CH1P N 500.00 {sd= 0.031} 110.8278 - ANGLe OH1 CH1P NH3 500.00 {sd= 0.031} 110.7246 - ANGLe OHP CH1P N 500.00 {sd= 0.031} 110.8278 - ANGLe OHP CH1P NH3 500.00 {sd= 0.031} 110.7246 - ANGLe HA CH3E HA 500.00 {sd= 0.031} 109.4703 - ANGLe HA CH3E SM 500.00 {sd= 0.031} 109.4700 - ANGLe HA CH3E SE 500.00 {sd= 0.031} 109.4700 ! for MSE - ANGLe HA CH3E NH1 500.00 {sd= 0.031} 120.7000 ! for NME - ANGLe HA CR1E NH1 500.00 {sd= 0.031} 125.8803 - ANGLe HA CR1E NR 500.00 {sd= 0.031} 125.1878 - ANGLe HA CR1H NH1 500.00 {sd= 0.031} 126.4359 - ANGLe HA CR1H NR 500.00 {sd= 0.031} 126.4359 - ANGLe HA CRH NH1 500.00 {sd= 0.031} 124.3534 - ANGLe HA CRH NR 500.00 {sd= 0.031} 124.3404 - ANGLe HA CRHH NH1 500.00 {sd= 0.031} 125.8381 - ANGLe HA CRHH NR 500.00 {sd= 0.031} 125.8381 - ANGLe HC NC2 HC 500.00 {sd= 0.031} 120.0016 - ANGLe HC NH3 HC 500.00 {sd= 0.031} 108.1992 - ANGLe N C O 500.00 {sd= 0.031} 122.1842 ! 14-MAR-00 - ANGLe NC2 C NC2 500.00 {sd= 0.031} 119.7933 - ANGLe NC2 C NH1 500.00 {sd= 0.031} 120.1034 - ANGLe NH1 C O 500.00 {sd= 0.031} 122.9907 - ANGLe NH1 CRH NR 500.00 {sd= 0.031} 111.3061 - ANGLe NH1 CRHH NH1 500.00 {sd= 0.031} 108.3237 - ANGLe NH1 CRHH NR 500.00 {sd= 0.031} 108.3237 - ANGLe NH2 C O 500.00 {sd= 0.031} 122.6277 - ANGLe OC C OC 500.00 {sd= 0.031} 123.3548 - ANGLe OC C OH1 500.00 {sd= 0.031} 123.3548 - ANGLe OH1 CH1E OH1 500.00 {sd= 0.031} 109.600 ! Feb-17 - ANGLe CCIS CH1E CH1E 500.00 {sd= 0.031} 109.0754 - ANGLe CCIS CH1E CH2E 500.00 {sd= 0.031} 110.1094 - ANGLe CCIS CH1E CH3E 500.00 {sd= 0.031} 110.4838 - ANGLe CCIS CH1E HA 500.00 {sd= 0.031} 108.9914 - ANGLe CCIS CH1E N 500.00 {sd= 0.031} 111.9082 - ANGLe CCIS CH1E NH1 500.00 {sd= 0.031} 111.1396 - ANGLe CCIS CH1E NH3 500.00 {sd= 0.031} 111.1703 - ANGLe CCIS CH2E CH1E 500.00 {sd= 0.031} 112.5947 - ANGLe CCIS CH2E CH2E 500.00 {sd= 0.031} 112.5943 - ANGLe CCIS CH2E HA 500.00 {sd= 0.031} 108.5877 - ANGLe CCIS CH2G HA 500.00 {sd= 0.031} 108.8528 - ANGLe CCIS CH2G NH1 500.00 {sd= 0.031} 112.4999 - ANGLe CCIS CH2G NH3 500.00 {sd= 0.031} 112.4990 - ANGLe CCIS N CH1E 500.00 {sd= 0.031} 122.7632 - ANGLe CCIS N CH2P 500.00 {sd= 0.031} 125.1134 - ANGLe CCIS N CH1P 500.00 {sd= 0.031} 125.1134 - ANGLe CCIS NC2 HC 500.00 {sd= 0.031} 119.9992 - ANGLe CCIS NH1 CH1E 500.00 {sd= 0.031} 121.6541 - ANGLe CCIS NH1 CH2E 500.00 {sd= 0.031} 124.1226 - ANGLe CCIS NH1 CH2G 500.00 {sd= 0.031} 120.5859 - ANGLe CCIS NH1 H 500.00 {sd= 0.031} 119.2489 - ANGLe CCIS NH2 H 500.00 {sd= 0.031} 118.1853 - ANGLe CH1E CCIS N 500.00 {sd= 0.031} 116.9940 ! CCIS for cis peptide - ANGLe CH1E CCIS NH1 500.00 {sd= 0.031} 116.1998 - ANGLe CH1E CCIS O 500.00 {sd= 0.031} 120.8258 - ANGLe CH1E CCIS OC 500.00 {sd= 0.031} 118.0611 - ANGLe CH2E CCIS NH2 500.00 {sd= 0.031} 116.4617 - ANGLe CH2E CCIS O 500.00 {sd= 0.031} 120.9106 - ANGLe CH2E CCIS OC 500.00 {sd= 0.031} 118.4969 - ANGLe CH2G CCIS N 500.00 {sd= 0.031} 117.7918 - ANGLe CH2G CCIS NH1 500.00 {sd= 0.031} 116.3225 - ANGLe CH2G CCIS O 500.00 {sd= 0.031} 120.6203 - ANGLe CH2G CCIS OC 500.00 {sd= 0.031} 118.4971 - ANGLe CH3E NH1 H 500.00 {sd= 0.031} 117.1000 ! for NME - ANGLe N CCIS O 500.00 {sd= 0.031} 122.0016 - ANGLe NC2 CCIS NC2 500.00 {sd= 0.031} 119.7933 - ANGLe NC2 CCIS NH1 500.00 {sd= 0.031} 120.1034 - ANGLe NH1 CCIS O 500.00 {sd= 0.031} 122.9907 - ANGLe NH2 CCIS O 500.00 {sd= 0.031} 122.6277 - ANGLe OC CCIS OC 500.00 {sd= 0.031} 123.3548 - - ANGLE OR3 PP OP1 500.00 109.600 - ANGLE OP1 PP OP1 500.00 120.000 - ANGLE OR3 PP NR 500.00 109.600 - ANGLE OP1 PP NR 500.00 120.000 - ANGLE OR3 PP SM 500.00 109.600 - ANGLE OP1 PP SM 500.00 120.000 - ANGLE OR3 PP OHP 500.00 109.600 - ANGLE OP1 PP OHP 500.00 120.000 - ANGLE PP NR CRHH 500.00 120.000 - ANGLE PP NR CR1H 500.00 120.000 - ANGLE OUF SUF OUF 500.00 109.600 - -! next ones added for iron-sulphur cluster - ANGLE CH2E SH1E FS 500.00 117.900 - ANGLE SH1E FS SH1E 500.00 105.100 - ANGLE SH1E FS SF 500.00 109.500 - ANGLE SF FS SF 500.00 104.700 - ANGLE FS SF FS 500.00 74.600 - - ANGLE PP OR3 CD28 500.00 120.000 - ANGLE OR3 CD28 HD28 500.00 109.500 - ANGLE OR3 CD28 HD29 500.00 109.500 - ANGLE OR3 CD28 CD29 500.00 109.500 - - -! Residue PNS -eval ($pd_v=$pd_x* 760.0) ANGLE P O3P CD28 $pd_v 120.000 -eval ($pd_v=$pd_x* 720.0) ANGLE O3P CD28 HD28 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE O3P CD28 HD29 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE O3P CD28 CD29 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD28 CD28 HD29 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD28 CD28 CD29 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD29 CD28 CD29 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE CD28 CD29 CD30 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE CD28 CD29 CD31 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE CD28 CD29 CD32 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE CD30 CD29 CD31 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE CD30 CD29 CD32 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE CD31 CD29 CD32 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD29 CD30 HD31 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD29 CD30 HD32 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD29 CD30 HD30 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD31 CD30 HD32 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD31 CD30 HD30 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD32 CD30 HD30 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD29 CD31 HD34 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD29 CD31 HD35 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD29 CD31 HD33 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD34 CD31 HD35 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD34 CD31 HD33 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD35 CD31 HD33 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD29 CD32 HD36 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE CD29 CD32 OD33 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE CD29 CD32 CD34 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD36 CD32 OD33 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD36 CD32 CD34 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE OD33 CD32 CD34 $pd_v 109.500 -eval ($pd_v=$pd_x* 764.5) ANGLE CD32 OD33 HD46 $pd_v 109.500 -eval ($pd_v=$pd_x* 962.3) ANGLE CD32 CD34 OD35 $pd_v 121.000 -eval ($pd_v=$pd_x* 958.0) ANGLE CD32 CD34 ND36 $pd_v 115.000 -eval ($pd_v=$pd_x* 959.3) ANGLE OD35 CD34 ND36 $pd_v 124.000 -eval ($pd_v=$pd_x* 558.1) ANGLE CD34 ND36 HD48 $pd_v 123.000 -eval ($pd_v=$pd_x* 962.6) ANGLE CD34 ND36 CD37 $pd_v 122.000 -eval ($pd_v=$pd_x* 722.5) ANGLE HD48 ND36 CD37 $pd_v 115.000 -eval ($pd_v=$pd_x* 883.5) ANGLE ND36 CD37 HD37 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE ND36 CD37 HD38 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE ND36 CD37 CD38 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD37 CD37 HD38 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD37 CD37 CD38 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD38 CD37 CD38 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD37 CD38 HD39 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD37 CD38 HD4A $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE CD37 CD38 CD39 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD39 CD38 HD4A $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD39 CD38 CD39 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD4A CD38 CD39 $pd_v 109.500 -eval ($pd_v=$pd_x* 962.3) ANGLE CD38 CD39 OD40 $pd_v 121.000 -eval ($pd_v=$pd_x* 958.0) ANGLE CD38 CD39 ND41 $pd_v 115.000 -eval ($pd_v=$pd_x* 959.3) ANGLE OD40 CD39 ND41 $pd_v 124.000 -eval ($pd_v=$pd_x* 558.1) ANGLE CD39 ND41 HD41 $pd_v 123.000 -eval ($pd_v=$pd_x* 962.6) ANGLE CD39 ND41 CD42 $pd_v 122.000 -eval ($pd_v=$pd_x* 722.5) ANGLE HD41 ND41 CD42 $pd_v 115.000 -eval ($pd_v=$pd_x* 883.5) ANGLE ND41 CD42 HD42 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE ND41 CD42 HD43 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.5) ANGLE ND41 CD42 CD43 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD42 CD42 HD43 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD42 CD42 CD43 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD43 CD42 CD43 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD42 CD43 HD44 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CD42 CD43 HD45 $pd_v 109.500 -eval ($pd_v=$pd_x* 883.0) ANGLE CD42 CD43 SD44 $pd_v 113.000 -eval ($pd_v=$pd_x* 720.0) ANGLE HD44 CD43 HD45 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD44 CD43 SD44 $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE HD45 CD43 SD44 $pd_v 109.500 -eval ($pd_v=$pd_x* 765.9) ANGLE CD43 SD44 HD47 $pd_v 96.000 - -! Residue DRG -eval ($pd_v=$pd_x* 880.0) ANGLE CHAC CHAS CHAD $pd_v 111.000 -eval ($pd_v=$pd_x* 880.0) ANGLE CHAC CHAS NHAQ $pd_v 109.500 -eval ($pd_v=$pd_x* 760.0) ANGLE CHAC CHAS CHAO $pd_v 109.500 -eval ($pd_v=$pd_x* 880.0) ANGLE CHAD CHAS NHAQ $pd_v 109.500 -eval ($pd_v=$pd_x* 760.0) ANGLE CHAD CHAS CHAO $pd_v 109.500 -eval ($pd_v=$pd_x* 880.0) ANGLE NHAQ CHAS CHAO $pd_v 104.000 -eval ($pd_v=$pd_x* 720.0) ANGLE CHAS NHAQ OHAH $pd_v 109.500 -eval ($pd_v=$pd_x* 880.0) ANGLE CHAS NHAQ CHAR $pd_v 104.000 -eval ($pd_v=$pd_x* 720.0) ANGLE OHAH NHAQ CHAR $pd_v 109.500 -eval ($pd_v=$pd_x* 760.0) ANGLE NHAQ OHAH HHAA $pd_v 109.500 -eval ($pd_v=$pd_x* 880.0) ANGLE NHAQ CHAR CHAA $pd_v 109.500 -eval ($pd_v=$pd_x* 880.0) ANGLE NHAQ CHAR CHAB $pd_v 109.500 -eval ($pd_v=$pd_x* 880.0) ANGLE NHAQ CHAR CHAI $pd_v 104.000 -eval ($pd_v=$pd_x* 880.0) ANGLE CHAA CHAR CHAB $pd_v 111.000 -eval ($pd_v=$pd_x* 760.0) ANGLE CHAA CHAR CHAI $pd_v 109.500 -eval ($pd_v=$pd_x* 760.0) ANGLE CHAB CHAR CHAI $pd_v 109.500 -eval ($pd_v=$pd_x* 800.0) ANGLE CHAR CHAI CHAO $pd_v 108.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CHAS CHAO CHAI $pd_v 108.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CHAS CHAO CHAJ $pd_v 120.000 -eval ($pd_v=$pd_x* 800.0) ANGLE CHAI CHAO CHAJ $pd_v 126.000 -eval ($pd_v=$pd_x* 880.0) ANGLE CHAO CHAJ SHAL $pd_v 111.000 -eval ($pd_v=$pd_x* 880.0) ANGLE CHAJ SHAL S $pd_v 104.000 -eval ($pd_v=$pd_x* 880.0) ANGLE SHAL S CH2E $pd_v 104.000 -eval ($pd_v=$pd_x* 880.0) ANGLE S CHB CHA $pd_v 113.000 -eval ($pd_v=$pd_x* 880.0) ANGLE CHB CHA CH_Y $pd_v 109.500 -eval ($pd_v=$pd_x* 880.0) ANGLE CHB CHA NH_Y $pd_v 109.500 -eval ($pd_v=$pd_x* 880.0) ANGLE CH_Y CHA NH_Y $pd_v 109.500 -eval ($pd_v=$pd_x* 960.0) ANGLE CHA CH_Y OHXT $pd_v 117.000 -eval ($pd_v=$pd_x* 960.0) ANGLE CHA CH_Y OH_Y $pd_v 117.000 -eval ($pd_v=$pd_x* 960.0) ANGLE OHXT CH_Y OH_Y $pd_v 126.000 -eval ($pd_v=$pd_x* 720.0) ANGLE CHA NH_Y HHAC $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CHA NH_Y HHAD $pd_v 109.500 -eval ($pd_v=$pd_x* 720.0) ANGLE CHA NH_Y HHAB $pd_v 109.500 -eval ($pd_v=$pd_x* 640.0) ANGLE HHAC NH_Y HHAD $pd_v 109.500 -eval ($pd_v=$pd_x* 640.0) ANGLE HHAC NH_Y HHAB $pd_v 109.500 -eval ($pd_v=$pd_x* 640.0) ANGLE HHAD NH_Y HHAB $pd_v 109.500 - - IMPRoper C CH1E HA HA 500.00 {sd= 0.031} 0 -70.4072 - IMPRoper C CH1E OC OC 500.00 {sd= 0.031} 0 0.0210 - IMPRoper C CH2E HA HA 500.00 {sd= 0.031} 0 -70.4459 - IMPRoper HA HA C HA 500.00 {sd= 0.031} 0 -70.4459 !EAB - IMPRoper C CH1E O NH2 500.00 {sd= 0.031} 0 0.0124 - IMPRoper C CH2E O NH2 500.00 {sd= 0.031} 0 0.0124 - IMPRoper C CH3E O NH2 500.00 {sd= 0.031} 0 0.0124 - IMPRoper C CH2E OC OC 500.00 {sd= 0.031} 0 -0.0137 - IMPRoper C CH2E OC OH1 500.00 {sd= 0.031} 0 -0.0137 - IMPRoper C CH2G OC OC 500.00 {sd= 0.031} 0 0.0223 - IMPRoper C NC2 H NH1 500.00 {sd= 0.031} 0 -0.0121 - IMPRoper C NH1 HA HA 500.00 {sd= 0.031} 0 -70.8745 - IMPRoper C NH1 NC2 NC2 500.00 {sd= 0.031} 0 -0.0088 - IMPRoper C NH3 HA HA 500.00 {sd= 0.031} 0 70.6479 - IMPRoper C5 CH1E HA HA 500.00 {sd= 0.031} 0 -69.9815 - IMPRoper C5 CH2E NH1 CR1E 500.00 {sd= 0.031} 0 -0.0386 - IMPRoper C5 CH2E NH1 CR1H 500.00 {sd= 0.031} 0 -0.0237 - IMPRoper C5 CH2E NR CR1E 500.00 {sd= 0.031} 0 0.0178 - IMPRoper C5 CR1E NH1 CRH 500.00 {sd= 0.031} 0 0.0072 - IMPRoper C5 CR1E NR CRH 500.00 {sd= 0.031} 0 -0.0138 - IMPRoper C5 CR1H NH1 CRHH 500.00 {sd= 0.031} 0 -0.0209 - IMPRoper C5 CR1H NR CRHH 500.00 {sd= 0.031} 0 -0.0209 - IMPRoper C5 NH1 CRH NR 500.00 {sd= 0.031} 0 -0.0652 - IMPRoper C5 NH1 CRHH NH1 500.00 {sd= 0.031} 0 -0.0660 - IMPRoper C5 NH1 CRHH NR 500.00 {sd= 0.031} 0 -0.0660 - IMPRoper C5 NR CRH NH1 500.00 {sd= 0.031} 0 0.0250 - IMPRoper C5W CH1E HA HA 500.00 {sd= 0.031} 0 -70.0142 - IMPRoper C5W CH2E HA HA 500.00 {sd= 0.031} 0 -70.0142 - IMPRoper C5W CW CR1E CR1E 500.00 {sd= 0.031} 0 -179.9506 - IMPRoper C5W CW CR1E CY2 500.00 {sd= 0.031} 0 -179.9506 - IMPRoper C5W CW CW CR1W 500.00 {sd= 0.031} 0 179.9618 - IMPRoper CF CH1E HA HA 500.00 {sd= 0.031} 0 -70.0169 - IMPRoper CF CR1E CR1E CR1E 500.00 {sd= 0.031} 0 0.0069 - IMPRoper CF CR1E CR1E HA 500.00 {sd= 0.031} 0 179.9729 - IMPRoper CH1E C CH2P N 500.00 {sd= 0.031} 0 0.0332 - IMPRoper CH1E C CH1P N 500.00 {sd= 0.031} 0 0.0332 - IMPRoper CH1E C H NH1 500.00 {sd= 0.031} 0 0.0000 !c - IMPRoper CH3E C H NH1 500.00 {sd= 0.031} 0 0.0000 - IMPRoper CH1E C N CH1E 500.00 {sd= 0.031} 0 179.9873 - IMPRoper CH3E C N CH1E 500.00 {sd= 0.031} 0 179.9873 - IMPRoper CH1E C N CH2P 500.00 {sd= 0.031} 0 0.0025 - IMPRoper CH1E C N CH1P 500.00 {sd= 0.031} 0 0.0025 - IMPRoper CH1E N C CH2G 500.00 {sd= 0.031} 0 179.9856 - IMPRoper CH1E NH1 C CH2G 500.00 {sd= 0.031} 0 -179.9916 - IMPRoper CH2E C NH1 CH2G 500.00 {sd= 0.031} 0 -179.9916 !for iso-peptidebond with GLY (AB 2015-10) - IMPRoper CH1E C NH1 CH1E 500.00 {sd= 0.031} 0 -180.0067 - IMPRoper CH1E C NH1 CH2E 500.00 {sd= 0.031} 0 -180.0067 - IMPRoper CH1E C NH1 CH3E 500.00 {sd= 0.031} 0 -180.0067 ! for NME - IMPRoper HA HA CH3E NH1 500.00 {sd= 0.031} 0 35.2640 ! for NME - IMPRoper CH2G C NH1 CH3E 500.00 {sd= 0.031} 0 -180.0067 ! for NME - IMPRoper CH1E C NH1 CH2G 500.00 {sd= 0.031} 0 -180.0018 - IMPRoper CH1E C NH2 H 500.00 {sd= 0.031} 0 0.0000 !c - IMPRoper CH1E C NH1 H 500.00 {sd= 0.031} 0 0.0000 !c - IMPRoper CH3E C NH1 H 500.00 {sd= 0.031} 0 0.0000 - IMPRoper CH1E C NH1 HA 500.00 {sd= 0.031} 0 66.2535 - IMPRoper CH1E NH1 C HA 500.00 {sd= 0.031} 0 66.2535 ! d-amino acid - IMPRoper CH1E CCIS NH1 HA 500.00 {sd= 0.031} 0 66.2535 - IMPRoper CH1E NH1 CCIS HA 500.00 {sd= 0.031} 0 66.2535 ! d-amino acid - IMPRoper CH1E C NH3 HA 500.00 {sd= 0.031} 0 66.3265 - IMPRoper CH1E NH3 C HA 500.00 {sd= 0.031} 0 66.3265 ! d-amino acid - IMPRoper CH1E CH1E HA HA 500.00 {sd= 0.031} 0 -69.6639 - IMPRoper CH1P CH1E HA HA 500.00 {sd= 0.031} 0 -69.6639 - IMPRoper CH2E C N HA 500.00 {sd= 0.031} 0 67.7957 - IMPRoper CH2E C NH1 H 500.00 {sd= 0.031} 0 0.0000 !c - IMPRoper CH2E N C HA 500.00 {sd= 0.031} 0 67.7957 ! d-amino acid - IMPRoper CH2E CCIS N HA 500.00 {sd= 0.031} 0 67.7957 ! cis pept - IMPRoper CH2E N CCIS HA 500.00 {sd= 0.031} 0 67.7957 ! cis pept - IMPRoper CH2E C NH1 HA 500.00 {sd= 0.031} 0 66.1640 ! d-amino acid - IMPRoper CH2E NH1 C HA 500.00 {sd= 0.031} 0 66.1640 - IMPRoper CH2E NH1 HA HA 500.00 {sd= 0.031} 0 -70.8745 - IMPRoper CH2E C NH1 HA 500.00 {sd= 0.031} 0 66.1640 - IMPRoper CH2E C NH1 CH1E 500.00 {sd= 0.031} 0 -180.0067 - IMPRoper CH2E C NH1 CH2E 500.00 {sd= 0.031} 0 -180.0067 - IMPRoper CH2E NH1 C CH1E 500.00 {sd= 0.031} 0 -180.0067 ! d-amino acid - IMPRoper CH2E CCIS NH1 HA 500.00 {sd= 0.031} 0 66.1640 - IMPRoper CH2E NH1 CCIS HA 500.00 {sd= 0.031} 0 66.1640 ! d-amino acid - IMPRoper CH2E C NH2 H 500.00 {sd= 0.031} 0 0.0000 - IMPRoper CH2E H C NH2 500.00 {sd= 0.031} 0 0.0032 - IMPRoper CH2E C NH3 HA 500.00 {sd= 0.031} 0 66.3265 - IMPRoper CH2E NH3 C HA 500.00 {sd= 0.031} 0 66.3265 - IMPRoper CH2E C5W CW CW 500.00 {sd= 0.031} 0 179.9679 - IMPRoper CH2E CF CR1E CR1E 500.00 {sd= 0.031} 0 -179.9993 - IMPRoper CH2E CH1E HA HA 500.00 {sd= 0.031} 0 -70.0781 - IMPRoper CH2P CH1E HA HA 500.00 {sd= 0.031} 0 -70.0781 - IMPRoper CH2P CH2E HA OHP 500.00 {sd= 0.031} 0 -65.9907 - IMPRoper CH2P CH2E HA OH1 500.00 {sd= 0.031} 0 -65.9907 - IMPRoper CH2P CH2E HA OHP 500.00 {sd= 0.031} 0 -65.9907 - IMPRoper CH2E CH2E HA HA 500.00 {sd= 0.031} 0 -70.7825 - IMPRoper CH2P CH2E HA HA 500.00 {sd= 0.031} 0 -70.7825 - IMPRoper CH2E CH1P HA HA 500.00 {sd= 0.031} 0 -70.0781 - IMPRoper CH2E CH2P HA HA 500.00 {sd= 0.031} 0 -70.7825 - IMPRoper CH2E CH3E CH1E HA 500.00 {sd= 0.031} 0 -65.2137 - IMPRoper CH2E CY CR1E CR1E 500.00 {sd= 0.031} 0 -179.9903 - IMPRoper CH2G C N CH2P 500.00 {sd= 0.031} 0 -0.0116 - IMPRoper CH2G C NH1 CH2G 500.00 {sd= 0.031} 0 179.9899 - IMPRoper CH2G C NH1 H 500.00 {sd= 0.031} 0 0.0000 !c - IMPRoper CH2G C NH2 H 500.00 {sd= 0.031} 0 0.0000 !c - IMPRoper CH2P CH1E HA HA 500.00 {sd= 0.031} 0 -71.9385 - IMPRoper CH2P CH1E HC HC 500.00 {sd= 0.031} 0 -70.7727 - IMPRoper CH2P CH2E HA HA 500.00 {sd= 0.031} 0 -71.8986 - IMPRoper CH3E C NH1 H 500.00 {sd= 0.031} 0 65.9907 - IMPRoper CH3E C NH1 HA 500.00 {sd= 0.031} 0 65.9907 - IMPRoper CH3E NH1 C HA 500.00 {sd= 0.031} 0 65.9907 !d-amino acid - IMPRoper CH3E C NH1 CH2G 500.00 {sd= 0.031} 0 -179.9916 - IMPRoper CH3E CCIS NH1 HA 500.00 {sd= 0.031} 0 65.9907 - IMPRoper CH3E NH1 CCIS HA 500.00 {sd= 0.031} 0 65.9907 !d-amino acid - IMPRoper CH3E C NH3 HA 500.00 {sd= 0.031} 0 65.6779 - IMPRoper CH3E NH3 C HA 500.00 {sd= 0.031} 0 65.6779 !d-amino acid - IMPRoper CH3E CCIS NH3 HA 500.00 {sd= 0.031} 0 65.6779 - IMPRoper CH3E NH3 CCIS HA 500.00 {sd= 0.031} 0 65.6779 !d-amino acid - IMPRoper CH3E CH1E HA HA 500.00 {sd= 0.031} 0 -70.1069 - IMPRoper CH3E CH3E CH1E HA 500.00 {sd= 0.031} 0 -65.0462 - IMPRoper CH3E CH3E CH2E HA 500.00 {sd= 0.031} 0 -65.1424 - IMPRoper CH3E OH1 CH1E HA 500.00 {sd= 0.031} 0 66.1521 - IMPRoper CH3E OHP CH1E HA 500.00 {sd= 0.031} 0 66.1521 - IMPRoper CH2P OHP CH1P HA 500.00 {sd= 0.031} 0 66.1521 ! To change sign if stereochemistry is wrong - IMPRoper CH2P OHP CH1E HA 500.00 {sd= 0.031} 0 66.1521 ! To change sign if stereochemistry is wrong - IMPRoper CH3E OH1 CH1E HA 500.00 {sd= 0.031} 0 66.1521 - IMPRoper CH3E OHP CH1E HA 500.00 {sd= 0.031} 0 66.1521 - IMPRoper CH2P OH1 CH1P HA 500.00 {sd= 0.031} 0 66.1521 ! To change sign if stereochemistry is wrong - IMPRoper CH2P OHP CH1P HA 500.00 {sd= 0.031} 0 66.1521 ! To change sign if stereochemistry is wrong - IMPRoper CR1E C5 NH1 CRH 500.00 {sd= 0.031} 0 0.0557 - IMPRoper CR1E C5 NR CRH 500.00 {sd= 0.031} 0 -0.0198 - IMPRoper CR1E C5W CW CR1E 500.00 {sd= 0.031} 0 179.9645 - IMPRoper CR1E CF CR1E CR1E 500.00 {sd= 0.031} 0 -0.0034 - IMPRoper CR1E CF CR1E HA 500.00 {sd= 0.031} 0 -179.9624 - IMPRoper CR1E CR1E CR1E CR1E 500.00 {sd= 0.031} 0 -0.0034 - IMPRoper CR1E CR1E CR1E HA 500.00 {sd= 0.031} 0 179.9935 - IMPRoper CR1E CR1E CR1W CR1W 500.00 {sd= 0.031} 0 -0.0413 - IMPRoper CR1E CY2 CR1W CR1W 500.00 {sd= 0.031} 0 -0.0413 - IMPRoper CR1E CR1E CR1W HA 500.00 {sd= 0.031} 0 -179.9535 - IMPRoper CR1E CR1E CW CW 500.00 {sd= 0.031} 0 -0.0109 - IMPRoper CR1E CR1E CY CR1E 500.00 {sd= 0.031} 0 0.0135 - IMPRoper CR1E CR1E CY2 CR1E 500.00 {sd= 0.031} 0 0.0133 - IMPRoper CR1E CR1E CY2 OH1 500.00 {sd= 0.031} 0 -179.9788 - IMPRoper CR1W CR1W CY2 OH1 500.00 {sd= 0.031} 0 -179.9788 - IMPRoper CR1E CR1E CY2 OHP 500.00 {sd= 0.031} 0 -179.9788 - IMPRoper CR1E CR1E CY2 OUF 500.00 {sd= 0.031} 0 -179.9788 - IMPRoper CR1E CR1W CR1W CW 500.00 {sd= 0.031} 0 0.0360 - IMPRoper CR1E CR1W CR1W HA 500.00 {sd= 0.031} 0 179.9725 - IMPRoper CR1E CW CW CR1W 500.00 {sd= 0.031} 0 0.0072 - IMPRoper CR1E CW CW NH1 500.00 {sd= 0.031} 0 -179.9720 - IMPRoper CR1E CY CR1E HA 500.00 {sd= 0.031} 0 -179.9985 - IMPRoper CR1E CY2 CR1E HA 500.00 {sd= 0.031} 0 179.9891 - IMPRoper CR1E CY2 CR1W HA 500.00 {sd= 0.031} 0 179.9891 - IMPRoper CR1E NH1 C5 HA 500.00 {sd= 0.031} 0 -0.0175 - IMPRoper CR1E NH1 CRH NR 500.00 {sd= 0.031} 0 -0.0206 - IMPRoper CR1E NH1 CW CR1W 500.00 {sd= 0.031} 0 -179.9685 - IMPRoper CR1E NR C5 HA 500.00 {sd= 0.031} 0 -0.0096 - IMPRoper CR1E NR CRH NH1 500.00 {sd= 0.031} 0 0.0490 - IMPRoper CR1H C5 NH1 CRHH 500.00 {sd= 0.031} 0 0.0496 - IMPRoper CR1H C5 NR CRHH 500.00 {sd= 0.031} 0 0.0496 - IMPRoper CR1H NH1 C5 HA 500.00 {sd= 0.031} 0 0.0047 - IMPRoper CR1H NR C5 HA 500.00 {sd= 0.031} 0 0.0047 - IMPRoper CR1H NH1 CRHH NH1 500.00 {sd= 0.031} 0 0.0534 - IMPRoper CR1H NR CRHH NH1 500.00 {sd= 0.031} 0 0.0534 - IMPRoper CR1W CR1E CR1E CW 500.00 {sd= 0.031} 0 0.0275 - IMPRoper CR1W CY2 CR1E CW 500.00 {sd= 0.031} 0 0.0275 - IMPRoper CR1W CR1E CR1E HA 500.00 {sd= 0.031} 0 -179.9902 - IMPRoper CR1W CR1W CR1E HA 500.00 {sd= 0.031} 0 179.9587 - IMPRoper CR1W CR1W CW CW 500.00 {sd= 0.031} 0 -0.0194 - IMPRoper CR1W CR1W CW NH1 500.00 {sd= 0.031} 0 179.9546 - IMPRoper CR1W CY2 CR1E HA 500.00 {sd= 0.031} 0 179.9891 - IMPRoper CR1W CR1W CY2 OH1 500.00 {sd= 0.031} 0 -179.9788 - IMPRoper CRH NH1 NR HA 500.00 {sd= 0.031} 0 0.0429 - IMPRoper CRH NR NH1 HA 500.00 {sd= 0.031} 0 -0.0123 - IMPRoper CRHH NH1 NH1 HA 500.00 {sd= 0.031} 0 0.0414 - IMPRoper CRHH NH1 NR HA 500.00 {sd= 0.031} 0 0.0414 - IMPRoper CW CW CR1E CY2 500.00 {sd= 0.031} 0 0.0275 - IMPRoper CW CW NH1 H 500.00 {sd= 0.031} 0 179.9788 - IMPRoper CW NH1 CR1E HA 500.00 {sd= 0.031} 0 -179.9528 - IMPRoper CY CH1E HA HA 500.00 {sd= 0.031} 0 -70.0662 - IMPRoper CY CR1E CR1E CY2 500.00 {sd= 0.031} 0 -0.0270 - IMPRoper CY CR1E CR1E HA 500.00 {sd= 0.031} 0 -179.9841 - IMPRoper CY2 CR1W CR1W CW 500.00 {sd= 0.031} 0 0.0360 - IMPRoper CY2 CR1E CR1E HA 500.00 {sd= 0.031} 0 179.9517 - IMPRoper CY2 CR1W CR1W HA 500.00 {sd= 0.031} 0 179.9517 - IMPRoper H C CH2E NH1 500.00 {sd= 0.031} 0 0.0051 - IMPRoper H C CH3E NH1 500.00 {sd= 0.031} 0 0.0051 - IMPRoper H C5 CRH NH1 500.00 {sd= 0.031} 0 0.0263 - IMPRoper H CR1H CRHH NH1 500.00 {sd= 0.031} 0 0.0000 ! added for doubly protonated HIS, 1/10/12 Pieter Hendrickx - IMPRoper H CR1E CRH NH1 500.00 {sd= 0.031} 0 0.0000 ! added for doubly protonated HIS, 1/10/12 Pieter Hendrickx - IMPRoper H C5 CRHH NH1 500.00 {sd= 0.031} 0 0.0282 - IMPRoper H H C NH1 500.00 {sd= 0.031} 0 0.0032 - IMPRoper H H C NH2 500.00 {sd= 0.031} 0 0.0032 - IMPRoper HA C NH1 CH2E 500.00 {sd= 0.031} 0 66.1640 - IMPRoper HA CH1E HA HA 500.00 {sd= 0.031} 0 -66.5692 - IMPRoper HA CH2E HA HA 500.00 {sd= 0.031} 0 -66.5934 - IMPRoper HA HA CH1E OH1 500.00 {sd= 0.031} 0 -69.8494 - IMPRoper HA HA CH1P OH1 500.00 {sd= 0.031} 0 -69.8494 - IMPRoper HA HA CH1P OHP 500.00 {sd= 0.031} 0 -69.8494 - IMPRoper HA HA CH1E OHP 500.00 {sd= 0.031} 0 -69.8494 - IMPRoper HA HA CH1E S 500.00 {sd= 0.031} 0 -72.0980 - IMPRoper HA HA CH1E SH1E 500.00 {sd= 0.031} 0 -72.0234 - IMPRoper HA HA CH1E SH1C 500.00 {sd= 0.031} 0 -72.0234 - IMPRoper HA HA CH1E SM 500.00 {sd= 0.031} 0 -72.0234 - IMPRoper HA HA CH1E SE 500.00 {sd= 0.031} 0 -72.0234 ! for MSE - IMPRoper HA HA CH2E NH1 500.00 {sd= 0.031} 0 -70.1253 - IMPRoper HA HA CH2E NH3 500.00 {sd= 0.031} 0 -70.4126 - IMPRoper HA HA CH2E SM 500.00 {sd= 0.031} 0 -72.4655 - IMPRoper HA HA CH2E SE 500.00 {sd= 0.031} 0 -72.4655 ! for MSE - IMPRoper HA HA CH2P N 500.00 {sd= 0.031} 0 -72.1561 - IMPRoper HA HA CH1P N 500.00 {sd= 0.031} 0 -72.1561 - IMPRoper CY CR1E CR1E HA 500.00 {sd= 0.031} 0 -179.9841 - IMPRoper O C NH1 H 500.00 {sd= 0.031} 0 -179.9841 - IMPRoper OH1 HA CH1P N 500.00 {sd= 0.031} 0 -66.1521 - IMPRoper OHP HA CH2P N 500.00 {sd= 0.031} 0 -66.1521 - IMPRoper OHP HA CH1P N 500.00 {sd= 0.031} 0 -66.1521 - IMPRoper HA HA CH2P NH3 500.00 {sd= 0.031} 0 -71.9018 - IMPRoper OH1 HA CH2P NH3 500.00 {sd= 0.031} 0 -66.1521 - IMPRoper OHP HA CH2P NH3 500.00 {sd= 0.031} 0 -66.1521 - IMPRoper HA HA SM HA 500.00 {sd= 0.031} 0 -65.1411 - IMPRoper HA HA SE HA 500.00 {sd= 0.031} 0 -65.1411 ! for MSE - IMPRoper HC CH1E HC HC 500.00 {sd= 0.031} 0 -66.4313 - IMPRoper HC CH2E HC HC 500.00 {sd= 0.031} 0 -66.4262 - IMPRoper HC CH2G HC HC 500.00 {sd= 0.031} 0 -66.4073 - IMPRoper HC HC C NC2 500.00 {sd= 0.031} 0 -0.0094 - -!!!! IMPRoper HC NC2 C NH1 500.00 {sd= 0.031} 0 0.0000 - - IMPRoper NH1 C5 CR1E NR 500.00 {sd= 0.031} 0 -0.0249 - IMPRoper NH1 C5 CR1H NH1 500.00 {sd= 0.031} 0 -0.0178 - IMPRoper NH1 C5 CR1H NR 500.00 {sd= 0.031} 0 -0.0178 - IMPRoper NH1 CR1E C5 NR 500.00 {sd= 0.031} 0 0.0078 - IMPRoper NH1 CR1E C5 NR 500.00 {sd= 0.031} 0 0.0078 - IMPRoper NR PP CR1H CRHH 500.00 {sd= 0.031} 0 0.0078 - IMPRoper NR PP OR3 OP1 500.00 {sd= 0.031} 0 -35.0000 - IMPRoper SM PP OR3 OP1 500.00 {sd= 0.031} 0 -35.0000 - IMPRoper OHP PP OR3 OP1 500.00 {sd= 0.031} 0 -35.0000 - - IMPRoper CD28 OR3 HD28 HD29 500.00 {sd= 0.031} 0 35.2640 - -! peptide group (modified 14-MAR-00) -! omega modified again (MN, 18-MAR-02) - - IMPRoper C CH1E NH1 O 500.00 0 0.0000 ! - IMPRoper C CH2E NH1 O 500.00 0 0.0000 ! - IMPRoper C CH3E NH1 O 500.00 0 0.0000 ! - IMPRoper C CH1E NH2 O 500.00 0 0.0000 ! - IMPRoper C CH1E N O 500.00 0 0.0000 ! aaa-pro - IMPRoper C CH3E N O 500.00 0 0.0000 ! ace-pro - IMPRoper C CH2E N O 500.00 0 0.0000 ! cyclic-ace-pro - IMPRoper C CH2G N O 500.00 0 0.0000 ! gly-pro - IMPRoper C CH2G NH1 O 500.00 0 0.0000 ! gly-aaa - IMPRoper C CH2G NH2 O 500.00 0 0.0000 ! - IMPRoper NH1 C CH1E H 500.00 0 0.0000 ! - IMPRoper NH1 C CH2E H 500.00 0 0.0000 ! - IMPRoper N C CH1E CH2P 500.00 0 0.0000 ! aaa-pro - IMPRoper N C CH1E CH1P 500.00 0 0.0000 ! aaa-pro - IMPRoper NH1 C CH2G H 500.00 0 0.0000 ! aaa-gly - IMPRoper NH1 C CH2E H 500.00 0 0.0000 ! iso-peptide bond - IMPRoper NH1 C CH3E H 500.00 0 0.0000 ! acetylated lysine - - IMPRoper CCIS CH1E NH1 O 500.00 0 0.0000 ! - IMPRoper CCIS CH1E N O 500.00 0 0.0000 ! aaa-pro - IMPRoper CCIS CH2G N O 500.00 0 0.0000 ! gly-pro - IMPRoper CCIS CH2G NH1 O 500.00 0 0.0000 ! gly-aaa - IMPRoper CCIS NH1 HA HA 500.00 0 -78.8745 - IMPRoper CCIS NH1 N CH1E 500.00 0 0.0000 - IMPRoper NH1 CCIS CH1E H 500.00 0 0.0000 ! - IMPRoper N CCIS CH1E CH2P 500.00 0 0.0000 ! aaa-pro - IMPRoper N CCIS CH1E CH1P 500.00 0 0.0000 ! aaa-pro - IMPRoper NH1 CCIS CH2G H 500.00 0 0.0000 ! aaa-gly - - IMPRoper CH1E C NH1 CH1E 500.00 0 180.0000 - IMPRoper CH2E C NH1 CH1E 500.00 0 180.0000 - IMPRoper CH2E C N CH1E 500.00 0 180.0000 ! cyclic-ace-pro - IMPRoper CH3E C NH1 CH1E 500.00 0 180.0000 - IMPRoper CH3E C NH1 CH2E 500.00 0 180.0000 - IMPRoper CH1E C NH1 CH2G 500.00 0 180.0000 - IMPRoper CH1E C N CH2P 500.00 0 180.0000 - IMPRoper CH1E C N CH1P 500.00 0 180.0000 - IMPRoper CH2G C NH1 CH1E 500.00 0 180.0000 - IMPRoper CH2G C NH1 CH2E 500.00 0 180.0000 - IMPRoper CH2G C NH1 CH2G 500.00 0 180.0000 - IMPRoper CH2G C N CH2P 500.00 0 180.0000 - IMPRoper CH2P C NH1 CH1E 500.00 0 180.0000 - IMPRoper CH2P C NH1 CH2G 500.00 0 180.0000 - IMPRoper CH2P C NH1 CH2P 500.00 0 180.0000 - - IMPRoper CH1E CCIS NH1 CH1E 500.00 0 0.0000 - IMPRoper CH1E CCIS NH1 CH2G 500.00 0 0.0000 - IMPRoper CH1E CCIS N CH1E 500.00 0 0.0000 - IMPRoper CH1E CCIS N CH2P 500.00 0 0.0000 - IMPRoper CH1E CCIS N CH1P 500.00 0 0.0000 - IMPRoper CH2G CCIS NH1 CH1E 500.00 0 0.0000 - IMPRoper CH2G CCIS N CH1E 500.00 0 0.0000 - IMPRoper CH2G CCIS NH1 CH2G 500.00 0 0.0000 - IMPRoper CH2G CCIS N CH2P 500.00 0 0.0000 - IMPRoper CH2P CCIS NH1 CH1E 500.00 0 0.0000 - IMPRoper CH2P CCIS NH1 CH2G 500.00 0 0.0000 - IMPRoper CH2P CCIS NH1 CH2P 500.00 0 0.0000 - -! added impropers for Arg planarity to reduce chances of reaching singularity, ATB 8/12/10 - improper CH2E NH1 C NC2 500.0 0 0.0 ! omega torsion angle for ARG and to maintain proper NH1/NH2 stereochemistry - improper C NC2 NC2 NH1 500.0 0 0.0 - improper NH1 C NC2 HC 100.0 2 180.0 ! ARG -c-nh2 dihdedral angle - -! Residue PNS -eval ($pd_v=$pd_x* 160.1) IMPR CD28 O3P HD28 HD29 $pd_v 0 35.264 -eval ($pd_v=$pd_x* 160.1) IMPR CD29 CD28 CD30 CD31 $pd_v 0 35.264 -eval ($pd_v=$pd_x* 160.1) IMPR CD30 CD29 HD31 HD32 $pd_v 0 35.264 -eval ($pd_v=$pd_x* 160.1) IMPR CD31 CD29 HD34 HD35 $pd_v 0 35.264 -eval ($pd_v=$pd_x* 160.1) IMPR CD32 CD29 CD34 OD33 $pd_v 0 35.264 -eval ($pd_v=$pd_x* 80.0) IMPR CD34 CD32 OD35 ND36 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 80.0) IMPR ND36 CD34 HD48 CD37 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 160.1) IMPR CD37 ND36 HD37 HD38 $pd_v 0 35.264 -eval ($pd_v=$pd_x* 160.1) IMPR CD38 CD37 HD39 HD4A $pd_v 0 35.264 -eval ($pd_v=$pd_x* 80.0) IMPR CD39 CD38 OD40 ND41 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 80.0) IMPR ND41 CD39 HD41 CD42 $pd_v 0 0.000 -eval ($pd_v=$pd_x* 160.1) IMPR CD42 ND41 HD42 HD43 $pd_v 0 35.264 -eval ($pd_v=$pd_x* 160.1) IMPR CD43 CD42 HD44 HD45 $pd_v 0 35.264 - - -! Residue DRG -eval ($pd_v=$pd_x* 800.0) IMPR CHAO CHAS CHAI CHAJ $pd_v 0 0.000 -eval ($pd_v=$pd_x* 800.0) IMPR CH_Y CHA OH_Y OHXT $pd_v 0 0.000 -eval ($pd_v=$pd_x* 400.0) IMPR CHAS CHAC NHAQ CHAD $pd_v 0 35.264 -eval ($pd_v=$pd_x* 400.0) IMPR NHAQ CHAS OHAH CHAR $pd_v 0 35.264 -eval ($pd_v=$pd_x* 400.0) IMPR CHAR NHAQ CHAB CHAA $pd_v 0 35.264 -eval ($pd_v=$pd_x* 400.0) IMPR CHA CHB CH_Y NH_Y $pd_v 0 35.264 -eval ($pd_v=$pd_x* 400.0) IMPR NH_Y CHA HHAD HHAC $pd_v 0 35.264 - -! CR3-CR3 sidechain dihedrals - - DIHEdral C CH2E CH2E CH1E 2.00 3 0.0000 - DIHEdral CH1E CH1E CH2E CH3E 2.00 3 0.0000 - DIHEdral CH1E CH2E CH2E CH2E 2.00 3 0.0000 - DIHEdral CH1E CH2E CH2E SM 2.00 3 0.0000 - DIHEdral CH1E CH2E CH2E SE 2.00 3 0.0000 ! for MSE - DIHEdral CH2E CH1E CH1E NH1 2.00 3 0.0000 - DIHEdral CH2E CH2E CH2E CH2E 2.00 3 0.0000 - DIHEdral NH1 CH2E CH2E CH2E 2.00 3 0.0000 - DIHEdral NH3 CH2E CH2E CH2E 2.00 3 0.0000 - DIHEdral CH2E CH2E CH2E NH1 2.00 3 0.0000 - DIHEdral C CH2E SM CH2E 2.00 3 0.0000 - DIHEdral CH1E CH2E SM CH2E 2.00 3 0.0000 - DIHEdral CH2E CH2E SM CH3E 2.00 3 0.0000 - DIHEdral CH2E CH2E SE CH3E 2.00 3 0.0000 ! for MSE - DIHEdral CH3E CH1E CH1E NH1 2.00 3 0.0000 - DIHEdral CH3E CH1E CH1E OH1 2.00 3 0.0000 - DIHEdral CH2E CH2E CH1E OH1 2.00 3 0.0000 - DIHEdral CH3E CH1E CH2E CH1E 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E C 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E C5 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E C5W 2.00 3 0.0000 - DIHEdral NH1 CH2E CH2E C5W 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E CF 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E CH1E 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E CH2E 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E CY 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E OH1 2.00 3 0.0000 - DIHEdral NH1 CH1E CH1E OH1 2.00 3 0.0000 !added 14-APR-99 - DIHEdral NH1 CH1E CH2E OHP 2.00 3 0.0000 - DIHEdral NH1 CH1E CH1E OHP 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E S 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E SH1E 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E SH1C 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E SM 2.00 3 0.0000 - DIHEdral NH1 CH1E CH2E SE 2.00 3 0.0000 ! for MSE - -! chi1 modifications at N-terminus - - DIHEdral NH3 CH1E CH2E C 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E C5 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E C5W 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E CF 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E CH1E 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E CH2E 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E CY 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E OH1 2.00 3 0.0000 - DIHEdral NH3 CH1E CH1E OH1 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E OHP 2.00 3 0.0000 - DIHEdral NH3 CH1E CH1E OHP 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E S 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E SH1E 2.00 3 0.0000 - DIHEdral NH3 CH1E CH2E SH1C 2.00 3 0.0000 - DIHEdral NH3 CH1E CH1E CH3E 2.00 3 0.0000 - DIHEdral NH3 CH1E CH1E CH2E 2.00 3 0.0000 - -! CR3-CR2 (Planar) sidechain dihedrals (modified 09-MAR-00) - - DIHEdral CR1E C5W CH2E CH1E 1.00 2 0.0000 !Trp - DIHEdral CW C5W CH2E CH2E 1.00 2 0.0000 !Qsr - DIHEdral CR1E CF CH2E CH1E 1.00 2 0.0000 !Phe - DIHEdral NH1 C5 CH2E CH1E 0.60 1 0.0000 !His - DIHEdral CR1H C5 CH2E CH1E 0.80 2 0.0000 !His - DIHEdral NR C5 CH2E CH1E 0.60 1 0.0000 !His - DIHEdral CR1E C5 CH2E CH1E 0.80 2 0.0000 !His - DIHEdral CH1E CH2E CY CR1E 1.00 2 0.0000 !Tyr - DIHEDral CR1E CY2 OH1 H 2.00 2 90.000 !Tyr - DIHEDral CR1W CY2 OH1 H 2.00 2 90.000 !Qsr - DIHEDral CR1E CY2 OHP PP 2.00 2 90.000 !Ptr,Typ - DIHEDral CR1E CY2 OUF SUF 2.00 2 90.000 !Tys - DIHEdral CH2E CH2E NH1 C 2.00 1 0.0000 !Arg - DIHEdral O C CH2E CH1E 1.00 6 0.0000 !Asn (+ 3 60.000?) - DIHEdral OC C CH2E CH1E MULT 2 1.00 2 0.0000 0.5 6 0.0000 !Asp - DIHEdral O C CH2E CH2E 2.00 6 0.0000 !Gln (+ 3 60.000?) - DIHEdral OC C CH2E CH2E MULT 2 1.00 2 0.0000 0.5 6 0.0000 !Glu - -! sidechain CH3 and NH3 groups (added 12-MAR-00) - - DIHEdral HC NH3 CH2E CH2E 1.00 3 0.0000 !Lys - DIHEdral H NH1 CH2E CH2E 1.00 3 0.0000 !Lys - DIHEdral HA CH3E CH1E C 1.00 3 0.0000 !Ala - DIHEdral HA CH3E CH2E CH1E 1.00 3 0.0000 !Ile - DIHEdral HA CH3E CH1E CH1E 1.00 3 0.0000 !Ile/Thr/Val - DIHEdral HA CH3E CH1E CH2E 1.00 3 0.0000 !Leu - DIHEdral HA CH3E SM CH2E 1.00 3 0.0000 !Met - DIHEdral HA CH3E SE CH2E 1.00 3 0.0000 !MSE - - ! added by M. Reau 01-06-21 - DIHEdral HA CH3E NH1 H 1.00 3 0.0000 !NME - - ! added by Aart Nederveen July 3 2003 - DIHEdral HA CH3E CH1E CCIS 1.00 3 0.0000 !Ala - -! N and C terminal groups (ace planarity taken care of by peptide bond added 12-MAR-00) - - DIHEdral HC NH3 CH1E CCIS 2.00 3 0.0000 !Non-Gly/Pro N-terminus - DIHEdral HC NH3 CH1E C 2.00 3 0.0000 !Non-Gly/Pro N-terminus - DIHEdral HC NH3 CH2G C 2.00 3 0.0000 !Gly N-terminus - DIHEdral HC NH3 CH2G CCIS 2.00 3 0.0000 !Gly/Pro N-terminus - DIHEdral OC C CH1E NH1 2.00 2 0.0000 !Non-Gly/Pro COO-terminus - DIHEdral O C CH1E NH1 2.00 2 0.0000 - DIHEdral O C CH2G NH1 2.00 2 0.0000 !for iso-peptidebond with GLY (AB 2015-10) - DIHEdral O C CH2G NH2 2.00 2 0.0000 !for iso-peptidebond with GLY (AB 2015-10) - DIHEdral OC C CH1E NH3 2.00 2 0.0000 !Non-Gly/Pro COO-terminus - DIHEdral OC C CH2G NH1 1.00 6 0.0000 !Gly COO-terminus - DIHEdral OC C CH2G NH2 1.00 6 0.0000 !Gly COO-terminus - DIHEdral OC C CH2G NH3 1.00 6 0.0000 !Gly COO-terminus - DIHEdral OC C CH1E N 2.00 2 0.0000 !Pro COO-terminus - DIHEdral NH2 C CH1E NH1 2.00 2 0.0000 !Non-Gly/Pro CONH2-terminus - DIHEdral NH2 C CH2G NH1 1.00 6 0.0000 !Gly CONH2-terminus (+ 3 60.000?) - DIHEdral NH2 C CH2G NH2 1.00 6 0.0000 !Gly CONH2-terminus (+ 3 60.000?) - DIHEdral NH2 C CH1E N 2.00 2 0.0000 !Pro CONH2-terminus - -! backbone psi (not active with usual topology file modified 03-JUL-01) -! DIHEdral NH1 CH1E C NH1 MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !aaa-aaa -! DIHEdral NH1 CH2G C NH1 MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !gly-aaa -! DIHEdral NH3 CH1E C NH1 MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !Nterm-aaa-aaa -! DIHEdral NH3 CH2G C NH1 MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !Nterm-gly-aaa -! DIHEdral N CH1E C NH1 MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !pro-aaa - -! DIHEdral NH1 CH1E C N MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !aaa-pro -! DIHEdral NH1 CH2G C N MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !gly-pro -! DIHEdral NH3 CH1E C N MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !Nterm-aaa-pro -! DIHEdral NH3 CH2G C N MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !Nterm-gly-pro -! DIHEdral N CH1E C N MULT 3 0.175 2 0.0000 0.1 4 0.0000 0.03 6 0.0000 !pro-pro - -! backbone psi related due to O & CB (not active with usual topology file added 07-JUL-01) - DIHEdral CH2E CH1E C O MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-aaa - DIHEdral CH3E CH1E C O MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !ala-aaa - DIHEdral CH1E CH1E C O MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !(ile,thr,val)-aaa - -! backbone psi related due to O & CB (not active with usual topology file added 07-JUL-01) - DIHEdral CH2E CH1E CCIS O MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-aaa - DIHEdral CH3E CH1E CCIS O MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !ala-aaa - DIHEdral CH1E CH1E CCIS O MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !(ile,thr,val)-aaa - -! backbone psi related due to NH & CB (N.B. 2.0x the strength of above not active with usual topology file added 03-JUL-01 modified 07-JUL-01) - DIHEdral CH2E CH1E C NH1 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-aaa - DIHEdral CH2E CH2E C NH1 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-aaa - DIHEdral CH3E CH1E C NH1 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !ala-aaa - DIHEdral CH1E CH1E C NH1 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !(ile,thr,val)-aaa - DIHEdral CH2E CH1E CCIS NH1 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-aaa - DIHEdral CH3E CH1E CCIS NH1 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !ala-aaa - DIHEdral CH1E CH1E CCIS NH1 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !(ile,thr,val)-aaa - DIHEdral CH2E CH1E C NH2 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-aaa - DIHEdral CH2E CH2E C NH2 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-aaa - DIHEdral CH3E CH1E C NH2 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !ala-aaa - DIHEdral CH1E CH1E C NH2 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !(ile,thr,val)-aaa - DIHEdral CH2E CH1E CCIS NH2 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-aaa - DIHEdral CH3E CH1E CCIS NH2 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !ala-aaa - DIHEdral CH1E CH1E CCIS NH2 MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !(ile,thr,val)-aaa - - DIHEdral CH2E CH1E C N MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-pro - DIHEdral CH3E CH1E C N MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !ala-pro - DIHEdral CH1E CH1E C N MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !(ile,thr,val)-pro - - DIHEdral CH2E CH1E CCIS N MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-pro - DIHEdral CH3E CH1E CCIS N MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !ala-pro - DIHEdral CH1E CH1E CCIS N MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !(ile,thr,val)-pro - -! backbone phi (not active with usual topology file modified 03-JUL-01) - DIHEdral C NH1 CH1E C MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-aaa - DIHEdral C NH1 CH2G C MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-gly -! backbone phi (not active with usual topology file modified 03-JUL-01) - DIHEdral CCIS NH1 CH1E C MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-aaa - DIHEdral CCIS NH1 CH2G C MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-gly -! backbone phi (not active with usual topology file modified 03-JUL-01) - DIHEdral C NH1 CH1E CCIS MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-aaa - DIHEdral C NH1 CH2G CCIS MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-gly -! backbone phi (not active with usual topology file modified 03-JUL-01) - DIHEdral CCIS NH1 CH1E CCIS MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-aaa - DIHEdral CCIS NH1 CH2G CCIS MULT 6 0.375 1 0.0000 0.3 2 0.0000 0.225 3 0.0000 0.15 4 0.0000 0.075 5 0.0000 0.0375 6 0.0000 !aaa-gly - -! backbone phi related due to O & CB N.B. 1.33x the strength of phi above (not active with usual topology file added 03-JUL-01) - DIHEdral C NH1 CH1E CH2E MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-aaa - DIHEdral C NH1 CH1E CH3E MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-ala - DIHEdral C NH1 CH1E CH1E MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-(ile,thr,val) - DIHEdral CCIS NH1 CH1E CH2E MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-aaa - DIHEdral CCIS NH1 CH1E CH3E MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-ala - DIHEdral CCIS NH1 CH1E CH1E MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.3 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.05 6 0.0000 !aaa-(ile,thr,val) - -! disulphide (modified 07-JUL-01) - - DIHEdral CH2E S S CH2E MULT 6 0.5 1 0.0000 0.4 2 0.0000 0.4 3 0.0000 0.2 4 0.0000 0.1 5 0.0000 0.075 6 0.0000 !aaa-aaa -! DIHEdral CH2E S S CH2E 0.5 2 0.0000 - -! Phosphorylated Histidine (AB 1-05-03) - DIHEdral OR3 PP NR CRHH 2.0 2 0.0 - -! Phosphorylated Cysteine (AB 7-05-03) - DIHEdral OR3 PP SM CH2E 2.0 2 0.0 - -! Phosphorylated Tyrosine (AB 8-05-06) - DIHEdral OR3 PP OHP CY2 2.0 2 0.0 - -! Phosphorylated Serine (AB 25-01-10) - DIHEdral OR3 PP OHP CH2E 2.0 2 0.0 - -! Phosphorylated Threonine (AB 25-01-10) - DIHEdral OR3 PP OHP CH1E 2.0 2 0.0 - -! Suflonated Tyrosine (AB 6-08-08) - DIHEdral OUF SUF OUF CY2 2.0 2 0.0 - -! Acetylated Lyine (AB 20-03-09) - DIHEdral CH2E NH1 C CH3E 500.0 2 180.0 - DIHEdral CH2E NH1 C O 500.0 2 0.0 - DIHEdral H NH1 C O 500.0 2 180.0 - DIHEdral H NH1 C CH3E 500.0 2 0.0 - -! Acetylated GLY (AB 27-02-14) - DIHEdral CH2G NH1 C CH3E 500.0 2 180.0 - DIHEdral CH3E C NH1 CH2G 500.0 2 180.0 - -! Residue PNS -eval ($pd_v=$pd_x* 5.6) DIHE CD28 O3P P OG $pd_v 2 0.000 -eval ($pd_v=$pd_x* 0.9) DIHE CD29 CD28 O3P P $pd_v 3 0.000 -eval ($pd_v=$pd_x* 19.6) DIHE CD32 CD29 CD28 O3P $pd_v 3 0.000 -eval ($pd_v=$pd_x* 19.6) DIHE HD30 CD30 CD29 CD28 $pd_v 3 0.000 -eval ($pd_v=$pd_x* 19.6) DIHE HD33 CD31 CD29 CD28 $pd_v 3 0.000 -eval ($pd_v=$pd_x* 19.6) DIHE CD34 CD32 CD29 CD28 $pd_v 3 0.000 -eval ($pd_v=$pd_x* 0.9) DIHE CD29 CD32 OD33 HD46 $pd_v 3 0.000 -eval ($pd_v=$pd_x* 0.6) DIHE CD29 CD32 CD34 ND36 $pd_v 6 0.000 -eval ($pd_v=$pd_x* 641.1) DIHE CD32 CD34 ND36 CD37 $pd_v 2 180.000 -eval ($pd_v=$pd_x* 0.6) DIHE CD38 CD37 ND36 CD34 $pd_v 6 180.000 -eval ($pd_v=$pd_x* 19.6) DIHE CD39 CD38 CD37 ND36 $pd_v 3 0.000 -eval ($pd_v=$pd_x* 0.6) DIHE CD37 CD38 CD39 ND41 $pd_v 6 0.000 -eval ($pd_v=$pd_x* 641.1) DIHE CD38 CD39 ND41 CD42 $pd_v 2 180.000 -eval ($pd_v=$pd_x* 0.6) DIHE CD43 CD42 ND41 CD39 $pd_v 6 180.000 -eval ($pd_v=$pd_x* 19.6) DIHE SD44 CD43 CD42 ND41 $pd_v 3 0.000 -eval ($pd_v=$pd_x* 4.9) DIHE CD42 CD43 SD44 HD47 $pd_v 3 0.000 - - -! Residue DRG -eval ($pd_v=$pd_x* 8.1) DIHE CHAC CHAS NHAQ CHAR $pd_v 3 0.000 -eval ($pd_v=$pd_x* 0.1) DIHE CHAC CHAS CHAO CHAJ $pd_v 6 0.000 -eval ($pd_v=$pd_x* 0.9) DIHE CHAS NHAQ OHAH HHAA $pd_v 3 0.000 -eval ($pd_v=$pd_x* 8.1) DIHE CHAI CHAR NHAQ CHAS $pd_v 3 0.000 -eval ($pd_v=$pd_x* 0.1) DIHE NHAQ CHAR CHAI CHAO $pd_v 6 0.000 -eval ($pd_v=$pd_x* 19.6) DIHE CHAR CHAI CHAO CHAJ $pd_v 2 180.000 -eval ($pd_v=$pd_x* 0.1) DIHE CHAS CHAO CHAJ SHAL $pd_v 6 0.000 -eval ($pd_v=$pd_x* 4.9) DIHE S SHAL CHAJ CHAO $pd_v 3 0.000 -eval ($pd_v=$pd_x* 160.0) DIHE CH2E S SHAL CHAJ $pd_v 2 0.000 -eval ($pd_v=$pd_x* 4.9) DIHE SHAL S CH2E CH1E $pd_v 3 0.000 -eval ($pd_v=$pd_x* 19.6) DIHE S CHB CHA NH_Y $pd_v 3 0.000 -eval ($pd_v=$pd_x* 0.1) DIHE CHB CHA CH_Y OH_Y $pd_v 6 0.000 -eval ($pd_v=$pd_x* 8.1) DIHE CHB CHA NH_Y HHAB $pd_v 3 0.000 - - -if ( $exist_par_nonbonded = false ) then - evaluate ($par_nonbonded = "OPLSX") -end if - -NONBONDED CD28 0.10000 3.29633 0.10000 3.02906 -NONBONDED HD28 0.10000 2.13816 0.10000 1.87089 -NONBONDED HD29 0.10000 2.13816 0.10000 1.87089 -NONBONDED CD29 0.10000 3.29633 0.10000 3.02906 -NONBONDED CD30 0.10000 3.29633 0.10000 3.02906 -NONBONDED HD31 0.10000 2.13816 0.10000 1.87089 -NONBONDED HD32 0.10000 2.13816 0.10000 1.87089 -NONBONDED HD30 0.10000 2.13816 0.10000 1.87089 -NONBONDED CD31 0.10000 3.29633 0.10000 3.02906 -NONBONDED HD34 0.10000 2.13816 0.10000 1.87089 -NONBONDED HD35 0.10000 2.13816 0.10000 1.87089 -NONBONDED HD33 0.10000 2.13816 0.10000 1.87089 -NONBONDED CD32 0.10000 3.29633 0.10000 3.02906 -NONBONDED HD36 0.10000 2.13816 0.10000 1.87089 -NONBONDED OD33 0.10000 2.58361 0.10000 2.31634 -NONBONDED HD46 0.10000 1.42544 0.10000 1.15817 -NONBONDED CD34 0.10000 3.29633 0.10000 3.02906 -NONBONDED OD35 0.10000 2.58361 0.10000 2.31634 -NONBONDED ND36 0.10000 2.67270 0.10000 2.40543 -NONBONDED HD48 0.10000 1.42544 0.10000 1.15817 -NONBONDED CD37 0.10000 3.29633 0.10000 3.02906 -NONBONDED HD37 0.10000 2.13816 0.10000 1.87089 -NONBONDED HD38 0.10000 2.13816 0.10000 1.87089 -NONBONDED CD38 0.10000 3.29633 0.10000 3.02906 -NONBONDED HD39 0.10000 2.13816 0.10000 1.87089 -NONBONDED HD4A 0.10000 2.13816 0.10000 1.87089 -NONBONDED CD39 0.10000 3.29633 0.10000 3.02906 -NONBONDED OD40 0.10000 2.58361 0.10000 2.31634 -NONBONDED ND41 0.10000 2.67270 0.10000 2.40543 -NONBONDED HD41 0.10000 1.42544 0.10000 1.15817 -NONBONDED CD42 0.10000 3.29633 0.10000 3.02906 -NONBONDED HD42 0.10000 2.13816 0.10000 1.87089 -NONBONDED HD43 0.10000 2.13816 0.10000 1.87089 -NONBONDED CD43 0.10000 3.29633 0.10000 3.02906 -NONBONDED HD44 0.10000 2.13816 0.10000 1.87089 -NONBONDED HD45 0.10000 2.13816 0.10000 1.87089 -NONBONDED SD44 0.10000 3.20724 0.10000 2.93997 -NONBONDED HD47 0.10000 1.42544 0.10000 1.15817 -NONBONDED CHAC 0.10000 3.29633 0.10000 3.02906 -NONBONDED CHAS 0.10000 3.29633 0.10000 3.02906 -NONBONDED CHAD 0.10000 3.29633 0.10000 3.02906 -NONBONDED NHAQ 0.10000 2.67270 0.10000 2.40543 -NONBONDED OHAH 0.10000 2.58361 0.10000 2.31634 -NONBONDED HHAA 0.10000 1.42544 0.10000 1.15817 -NONBONDED CHAR 0.10000 3.29633 0.10000 3.02906 -NONBONDED CHAA 0.10000 3.29633 0.10000 3.02906 -NONBONDED CHAB 0.10000 3.29633 0.10000 3.02906 -NONBONDED CHAI 0.10000 3.29633 0.10000 3.02906 -NONBONDED CHAO 0.10000 3.29633 0.10000 3.02906 -NONBONDED CHAJ 0.10000 3.29633 0.10000 3.02906 -NONBONDED SHAL 0.10000 3.20724 0.10000 2.93997 -NONBONDED SHAM 0.10000 3.20724 0.10000 2.93997 -NONBONDED CHB 0.10000 3.29633 0.10000 3.02906 -NONBONDED CHA 0.10000 3.29633 0.10000 3.02906 -NONBONDED CH_Y 0.10000 3.29633 0.10000 3.02906 -NONBONDED OHXT 0.10000 2.58361 0.10000 2.31634 -NONBONDED OH_Y 0.10000 2.58361 0.10000 2.31634 -NONBONDED NH_Y 0.10000 2.67270 0.10000 2.40543 -NONBONDED HHAC 0.10000 1.42544 0.10000 1.15817 -NONBONDED HHAD 0.10000 1.42544 0.10000 1.15817 -NONBONDED HHAB 0.10000 1.42544 0.10000 1.15817 -NONBonded SE 0.0430 3.5100 0.0430 3.5100 ! added for MSE - - -{* nonbonding parameter section *} -{* ============================ *} - - if ($par_nonbonded = "CONTACT") then { added by 10-MAR-00 } - -! This uses distances consistent with those in a survey of atom-atom contacts -! in high resolution crystal structures (Williams et al. (1994) Protein Science 3, 1224-1235) -! implemented with the PROLSQ form: -! -! fVDW(R) = 16 * ( Rmin - R ) ^ 4 -! -! The Rmin is related to the Lennard-Jones (epsilon,sigma) form by epsilon=0.1(not used) -! and Rmin = sigma * 2 ^ (1/6). -! -{ mandatory values: - NBONds - CUTNB=7.0 WMIN=1.5 - REPEl = 1.0 - REXPonent = 4 - IREXponent = 1 - RCONst = 16.0 - TOLErance = 0.5 NBXMOD = 5 - ctonnb=5.5 ctofnb=6.0 {* for consistency only, not needed for repel *} - END -} - evaluate ($repel_radius = 1.0) - evaluate ($repel_rcons = 25) - evaluate ($repel_rexpo = 4) - evaluate ($repel_irexp = 1) - -! type sigma -evaluate ($VR_C= 3.15) -evaluate ($VR_N= 2.6) {polar value to reflect H-bonding ability} -evaluate ($VR_O= 2.4) {polar value to reflect H-bonding ability} -evaluate ($VR_S= 3.1) -evaluate ($VR_FE= 2.15) -evaluate ($VR_H= 1.85) {large for aliphatics} -evaluate ($VR_HH= 0.65) {small for H bonds} -evaluate ($VR_P= 3.4) -evaluate ($VR_I= 3.9) - -! compute 1-4 sigmas -evaluate ($VR14_C = $VR_C -0.27) -evaluate ($VR14_N = $VR_N -0.27) -evaluate ($VR14_O = $VR_O -0.27) -evaluate ($VR14_S = $VR_S -0.27) -evaluate ($VR14_FE = $VR_FE -0.27) -evaluate ($VR14_H = $VR_H -0.27) -evaluate ($VR14_HH = $VR_H -0.27) {no 1-4 H bonds are possible} -evaluate ($VR14_P = $VR_P -0.27) -evaluate ($VR14_I = $VR_I -0.27) - -evaluate ($VE=0.1) -evaluate ($VES=0.01) -! - ! eps sigma eps(1:4) sigma(1:4) - ! (kcal/mol) (A) (kcal/mol) (A) - ! -------------------------------------------------- - NONBonded H $VE $VR_HH $VE $VR14_HH - NONBonded HA $VE $VR_H $VE $VR14_H ! aliphatic hydrogen - NONBonded HC $VE $VR_HH $VE $VR14_HH ! h attached to charg. - ! - NONBonded C $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CCIS $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded C5 $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded C5W $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CF $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CW $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CY $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CY2 $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CH1E $VE $VR_C $VE $VR14_C ! \ - NONBonded CH2E $VE $VR_C $VE $VR14_C ! extended carbons - NONBonded CH2G $VE $VR_C $VE $VR14_C ! extended carbons - NONBonded CH2P $VE $VR_C $VE $VR14_C ! extended carbons - NONBonded CH1P $VE $VR_C $VE $VR14_C ! extended carbons - NONBonded CH3E $VE $VR_C $VE $VR14_C ! / - NONBonded CR1E $VE $VR_C $VE $VR14_C ! ring carbons - NONBonded CR1H $VE $VR_C $VE $VR14_C ! ring carbons - NONBonded CR1W $VE $VR_C $VE $VR14_C ! ring carbons - NONBonded CRHH $VE $VR_C $VE $VR14_C ! ring carbons - NONBonded CRH $VE $VR_C $VE $VR14_C ! ring carbons - - ! - NONBonded N $VE $VR_N $VE $VR14_N - NONBonded NC2 $VE $VR_N $VE $VR14_N - NONBonded NH1 $VE $VR_N $VE $VR14_N - NONBonded NH2 $VE $VR_N $VE $VR14_N - NONBonded NH3 $VE $VR_N $VE $VR14_N - NONBonded NP $VE $VR_N $VE $VR14_N - NONBonded NR $VE $VR_N $VE $VR14_N - ! - NONBonded O $VE $VR_O $VE $VR14_O - NONBonded OC $VE $VR_O $VE $VR14_O - NONBonded OH1 $VE $VR_O $VE $VR14_O - NONBonded OHP $VE $VR_O $VE $VR14_O - NONBonded OUF $VE $VR_O $VE $VR14_O - ! - NONBonded S $VE $VR_S $VE $VR14_S - NONBonded SM $VE $VR_S $VE $VR14_S - NONBonded SH1E $VE $VR_S $VE $VR14_S - NONBonded SH1C $VES $VR_S $VES $VR14_S - NONBonded SUF $VE $VR_S $VE $VR14_S - - - elseif ($par_nonbonded eq "PROLSQ") then -{* nonbonding parameter section *} -{* ============================ *} -!! -! This uses a new form of the REPEL function: -! fVDW(R) = RCON *( Rmin ^ IREX - R ^ IREX ) ^ REXP -! -! PROLSQ uses a function of the form: -! fVDW(R) = (1 / 0.5) ^ 4 * ( Rmin ^ 4 - R ^ 4 ) -! -! The epsilon values are arbitrary since the repel function does not depend -! on epsilon. The sigma values come from converting the Van der Waals -! radii of the PROLSQ program into sigma values using the formula: -! Rmin = sigma * 2 ^ (1/6) -! Note: Prolsq decrements Van der Waals radii for non-bonded contacts -! that involve torsion angles (1:4 contacts) by .30 A, and -! hydrogen bonds (X...Y) by .2 A (X-H...Y) by .9. The former -! decrement is accomplished in CNS by using the -! 1-4 nonbonded terms. The latter decrement is accomplished by -! decreasing the van der Waals radius of hydrogens by 0.8 -! and that of O and N by 0.1 A. -! -{ suggested values: - NBONds - CUTNB=7.0 WMIN=1.5 - REPEl = 1.0 - REXPonent = 4 - IREXponent = 1 - RCONst = 16.0 - TOLErance = 0.5 NBXMOD = 5 - ctonnb=5.5 ctofnb=6.0 {* for consistency only, not needed for repel *} - END -} - evaluate ($repel_radius = 1.0) - evaluate ($repel_rcons = 25) - evaluate ($repel_rexpo = 4) - evaluate ($repel_irexp = 1) -! type van der Waals radius correction applied for hbond -evaluate ($VR_C= 3.7) -evaluate ($VR_N= 3.0) {-0.1} -evaluate ($VR_O= 2.9) {-0.1} -evaluate ($VR_S= 3.6) -evaluate ($VR_FE= 2.4) -evaluate ($VR_H= 2.0) {from 1.6 02-APRIL-00} -evaluate ($VR_HH= 1.6) {-0.8} -evaluate ($VR_P= 3.8) -evaluate ($VR_I= 4.3) -evaluate ($VR_C_SP2= 3.4) - -{ convert radii into sigmas } -! -! sigma= vdw radius / 2 ^ (1/6) -! -evaluate ($VR_C = $VR_C / 2^(1/6)) -evaluate ($VR_N = $VR_N / 2^(1/6)) -evaluate ($VR_O = $VR_O / 2^(1/6)) -evaluate ($VR_S = $VR_S / 2^(1/6)) -evaluate ($VR_FE = $VR_FE / 2^(1/6)) -evaluate ($VR_H = $VR_H / 2^(1/6)) -evaluate ($VR_HH = $VR_HH / 2^(1/6)) -evaluate ($VR_P = $VR_P / 2^(1/6)) -evaluate ($VR_I = $VR_I / 2^(1/6)) -evaluate ($VR_C_SP2=$VR_C_SP2/ 2^(1/6)) - -{ compute 1-4 sigmas from reduced radii} -evaluate ($VR14_C = $VR_C -(0.3/ 2^(1/6))) -evaluate ($VR14_N = $VR_N -(0.3/ 2^(1/6))) -evaluate ($VR14_O = $VR_O -(0.3/ 2^(1/6))) -evaluate ($VR14_S = $VR_S -(0.3/ 2^(1/6))) -evaluate ($VR14_FE = $VR_FE -(0.3/ 2^(1/6))) -evaluate ($VR14_H = $VR_H -(0.3/ 2^(1/6))) -evaluate ($VR14_HH = $VR_HH -(0.3/ 2^(1/6))) -evaluate ($VR14_P = $VR_P -(0.3/ 2^(1/6))) -evaluate ($VR14_I = $VR_I -(0.3/ 2^(1/6))) -evaluate ($VR14_C_SP2=$VR_C_SP2-(0.3/ 2^(1/6))) - -evaluate ($VE=0.1) -evaluate ($VES=0.1) -! - ! eps sigma eps(1:4) sigma(1:4) - ! (kcal/mol) (A) (kcal/mol) (A) - ! -------------------------------------------------- - NONBonded H $VE $VR_HH $VE $VR14_HH - NONBonded HA $VE $VR_H $VE $VR14_H ! aliphatic hydrogen - NONBonded HC $VE $VR_HH $VE $VR14_HH ! h attached to charg. - ! - NONBonded C $VE $VR_C_SP2 $VE $VR14_C_SP2 ! carbonyl carbon - NONBonded CCIS $VE $VR_C_SP2 $VE $VR14_C_SP2 ! carbonyl carbon - NONBonded C5 $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded C5W $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CF $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CW $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CY $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CY2 $VE $VR_C $VE $VR14_C ! carbonyl carbon - NONBonded CH1E $VE $VR_C $VE $VR14_C ! \ - NONBonded CH2E $VE $VR_C $VE $VR14_C ! extended carbons - NONBonded CH2G $VE $VR_C $VE $VR14_C ! extended carbons - NONBonded CH2P $VE $VR_C $VE $VR14_C ! extended carbons - NONBonded CH1P $VE $VR_C $VE $VR14_C ! extended carbons - NONBonded CH3E $VE $VR_C $VE $VR14_C ! / - NONBonded CR1E $VE $VR_C $VE $VR14_C ! ring carbons - NONBonded CR1H $VE $VR_C $VE $VR14_C ! ring carbons - NONBonded CR1W $VE $VR_C $VE $VR14_C ! ring carbons - NONBonded CRHH $VE $VR_C $VE $VR14_C ! ring carbons - NONBonded CRH $VE $VR_C $VE $VR14_C ! ring carbons - - ! - NONBonded N $VE $VR_N $VE $VR14_N - NONBonded NC2 $VE $VR_N $VE $VR14_N - NONBonded NC3 $VE $VR_N $VE $VR14_N - NONBonded NC4 $VE $VR_N $VE $VR14_N - NONBonded NH1 $VE $VR_N $VE $VR14_N - NONBonded NH2 $VE $VR_N $VE $VR14_N - NONBonded NH3 $VE $VR_N $VE $VR14_N - NONBonded NP $VE $VR_N $VE $VR14_N - NONBonded NR $VE $VR_N $VE $VR14_N - ! - NONBonded O $VE $VR_O $VE $VR14_O - NONBonded OP1 $VE $VR_O $VE $VR14_O - NONBonded OR3 $VE $VR_O $VE $VR14_O - NONBonded OC $VE $VR_O $VE $VR14_O - NONBonded OH1 $VE $VR_O $VE $VR14_O - NONBonded OHP $VE $VR_O $VE $VR14_O - NONBonded OUF $VE $VR_O $VE $VR14_O - ! - NONBonded S $VE $VR_S $VE $VR14_S - NONBonded SM $VE $VR_S $VE $VR14_S - NONBonded SH1E $VE $VR_S $VE $VR14_S - NONBonded SH1C $VES $VR_S $VES $VR14_S - NONBonded SUF $VE $VR_S $VE $VR14_S - - - - elseif ($par_nonbonded eq "PARMALLH6") then -{ suggested values for refinement in vacuo - NBONds - CUTNB=10 WMIN=1.5 - REPEl = 0.0 rdie vswitch - TOLErance = 0.5 NBXMOD = 5 - ctonnb=5.5 ctofnb=9.0 - END - HBOND - AEXP=4 REXP=6 HAEX=4 AAEX=2 ACCEPTORS - CUTHB=4.5 CTOFHB=4.0 CTONHB=3.5 CUTHA=90.0 CTOFHA=70.0 CTONHA=50.0 - end - -or - -{ suggested values: - NBONds - CUTNB=7.0 WMIN=1.5 - REPEl = 0.8 - REXPonent = 2 - IREXponent = 2 - RCONst = 5.0 - TOLErance = 0.5 NBXMOD = 5 - ctonnb=5.5 ctofnb=6.0 {* for consistency only, not needed for repel *} -END -} -} - evaluate ($repel_radius = 0.8) - evaluate ($repel_rcons = 5.0) - evaluate ($repel_rexpo = 2) - evaluate ($repel_irexp = 2) - NONBonded C 0.0903 3.2072 0.0903 3.2072 - NONBonded CCIS 0.0903 3.2072 0.0903 3.2072 - NONBonded CR1E 0.0903 3.2072 0.0903 3.2072 - NONBonded CF 0.0903 3.2072 0.0903 3.2072 - NONBonded CY 0.0903 3.2072 0.0903 3.2072 - NONBonded CY2 0.0903 3.2072 0.0903 3.2072 - NONBonded CR1W 0.0903 3.2072 0.0903 3.2072 - NONBonded CW 0.0903 3.2072 0.0903 3.2072 - NONBonded C5W 0.0903 3.2072 0.0903 3.2072 - NONBonded CN 0.0903 3.2072 0.0903 3.2072 - NONBonded C5 0.0903 3.2072 0.0903 3.2072 - NONBonded CH1E 0.0903 3.2072 0.0903 3.2072 - NONBonded CH2E 0.0903 3.2072 0.0903 3.2072 - NONBonded CH3E 0.0903 3.2072 0.0903 3.2072 - NONBonded CH2G 0.0903 3.2072 0.0903 3.2072 - NONBonded CH2P 0.0903 3.2072 0.0903 3.2072 - NONBonded CH1P 0.0903 3.2072 0.0903 3.2072 - NONBonded CRH 0.0903 3.2072 0.0903 3.2072 - NONBonded CR1H 0.0903 3.2072 0.0903 3.2072 - NONBonded CRHH 0.0903 3.2072 0.0903 3.2072 - NONBonded H 0.0498 1.4254 0.0498 1.4254 - NONBonded HA 0.0045 2.6157 0.0045 2.6157 - NONBonded HC 0.0498 1.4254 0.0498 1.4254 - NONBonded N 0.1592 2.7618 0.1592 2.7618 - NONBonded NR 0.1592 2.7618 0.1592 2.7618 - NONBonded NH1 0.1592 2.7618 0.1592 2.7618 - NONBonded NH2 0.1592 2.7618 0.1592 2.7618 - NONBonded NH3 0.1592 2.7618 0.1592 2.7618 - NONBonded NC2 0.1592 2.7618 0.1592 2.7618 - NONBonded NC3 0.1592 2.7618 0.1592 2.7618 - NONBonded NC4 0.1592 2.7618 0.1592 2.7618 - NONBonded O 0.2342 2.6406 0.2342 2.6406 - NONBonded OC 1.0244 2.6406 1.0244 2.6406 - NONBonded OH1 0.2342 2.6406 0.2342 2.6406 - NONBonded OHP 0.2342 2.6406 0.2342 2.6406 - NONBonded OUF 0.2342 2.6406 0.2342 2.6406 - NONBonded S 0.0239 3.3854 0.0239 3.3854 - NONBonded SM 0.0239 3.3854 0.0239 3.3854 - NONBonded SH1E 0.0239 3.3854 0.0239 3.3854 - NONBonded SH1C 0.00239 0.33854 0.00239 0.33854 - NONBonded SUF 0.0239 3.3854 0.0239 3.3854 - -!! HBOND AEXP=4 REXP=6 HAEX=4 AAEX=2 ACCEPTORS -!! CUTHB=4.5 CTOFHB=4.0 CTONHB=3.5 CUTHA=90.0 CTOFHA=70.0 CTONHA=50.0 -! - AEXP 4 - REXP 6 - HAEX 4 - AAEX 2 -! Emin Rmin -! (Kcal/mol) (A) - hbond N*+* N% -3.00 3.0! VALUES FROM VINOGRADOV AND LINELL FOR - hbond N*+* O* -3.50 2.9! TYPICAL LENGTHS AND DEPTHS. - hbond OH* N% -4.00 2.85 - hbond OH* O* -4.25 2.75 - hbond SH1E N% -3.00 3.0 !! added, ATB - hbond SH1E O* -3.50 2.9 !! added, ATB - - - - elseif ($par_nonbonded eq "OPLSX") then -! these are close to the original OPLS parameters without introducing -! new atom types. The commented out lines are for atom types that -! are unique in OPLS but would require additional atom types in -! allhdg. Michael Nilges. -{ suggested values for refinement in H2O - NBONds - CUTNB=12 WMIN=1.5 - REPEl = 0.0 cdie shift - TOLErance = 0.5 NBXMOD = 5 - ctonnb=5.5 ctofnb=11.0 - END -} - evaluate ($repel_radius = 0.0) - NONBonded C 0.105 3.750 0.013 3.750 {OPLS C}! - NONBonded CYAA 0.105 3.750 0.013 3.750 {OPLS C}! - NONBonded CCIS 0.105 3.750 0.013 3.750 {OPLS C}! -! NONBonded C 0.110 3.750 0.014 3.750 {OPLS CAJ}! - NONBonded CY2 0.105 3.750 0.013 3.750 {OPLS C} - NONBonded CF 0.110 3.750 0.014 3.750 {OPLS CA} - NONBonded CY 0.110 3.750 0.014 3.750 {OPLS CA} - NONBonded CW 0.145 3.750 0.018 3.750 {OPLS CB} -! NONBonded CW 0.130 3.750 0.016 3.750 {OPLS CN} - NONBonded CR1E 0.110 3.750 0.014 3.750 {OPLS CD}! -! NONBonded CR1E 0.130 3.750 0.016 3.750 {OPLS CG}! - NONBonded CR1H 0.145 3.750 0.018 3.750 {OPLS CGJ} - NONBonded CR1W 0.110 3.750 0.014 3.750 {OPLS CD}! - NONBonded CH1E 0.080 3.800 0.010 3.800 {OPLS CH} -! NONBonded CH1E 0.080 3.850 0.010 3.850 {OPLS CHJ} - NONBonded CRHH 0.145 3.750 0.018 3.750 {OPLS CP} - NONBonded C5W 0.145 3.750 0.018 3.750 {OPLS CS} - NONBonded CH2G 0.118 3.800 0.015 3.800 {OPLS C2} - NONBonded CH2P 0.118 3.905 0.015 3.905 {OPLS C2J} - NONBonded CH1P 0.118 3.905 0.015 3.905 {OPLS C2J} -! NONBonded CH2P 0.118 3.800 0.015 3.800 {OPLS C2} - NONBonded CH2E 0.118 3.905 0.015 3.905 {OPLS C2J} -! NONBonded CH3E 0.118 3.905 0.015 3.905 {OPLS C3} - NONBonded CH3E 0.160 3.910 0.020 3.910 {OPLS C3J} -! NONBonded CH3E 0.175 3.905 0.022 3.905 {OPLS C3K} -! NONBonded CH3E 0.170 3.800 0.021 3.800 {OPLS C3L} - NONBonded C5 0.145 3.750 0.145 3.750 {OPLS CC} - NONBonded CRH 0.145 3.750 0.145 3.750 {OPLS 43} - - NONBonded H 0.05 0.50 0.004 0.50 - NONBonded HA 0.05 0.50 0.004 0.50 - NONBonded HC 0.05 0.50 0.004 0.50 - -! dummy atom - NONBonded DD 0.01 0.01 0.01 0.01 - - NONBonded N 0.170 3.250 0.021 3.250 - NONBonded NR 0.170 3.250 0.021 3.250 - NONBonded NH1 0.170 3.250 0.021 3.250 - NONBonded NH2 0.170 3.250 0.021 3.250 - NONBonded NH3 0.170 3.250 0.021 3.250 - NONBonded NC2 0.170 3.250 0.021 3.250 - NONBonded NC3 0.170 3.250 0.021 3.250 - NONBonded NC4 0.170 3.250 0.021 3.250 - - NONBonded O 0.210 2.960 0.021 2.960 - NONBonded OC 0.210 2.960 0.021 2.960 - NONBonded OP1 0.210 2.960 0.021 2.960 - NONBonded OR3 0.210 2.960 0.021 2.960 - NONBonded OH1 0.170 3.070 0.021 3.070 - NONBonded OHP 0.170 3.070 0.021 3.070 - NONBonded OUF 0.170 3.070 0.021 3.070 - NONBonded PP 0.2000 3.738 0.085 3.738 - NONBonded S 0.250 3.550 0.031 3.550 - NONBonded SM 0.250 3.550 0.031 3.550 - NONBonded SH1E 0.250 3.550 0.031 3.550 - NONBonded SH1C 0.025 0.355 0.0031 0.355 - NONBonded SUF 0.250 3.550 0.031 3.550 -! next two for iron-sulphur cluster - NONBonded SF 0.250 3.550 0.031 3.550 !same as other S - NONBonded FS 0.010 2.270 0.010 2.270 !taken from FE - - - NBFIX H H 14.013 1.67074 14.013 1.67074 - NBFIX H HA 277.278 4.07473 277.278 4.07473 - NBFIX H HC 14.013 1.67074 14.013 1.67074 - NBFIX HA HA 1846.41 5.76501 1846.41 5.76501 - NBFIX HA HC 277.278 4.07473 277.278 4.07473 - NBFIX HC HC 14.013 1.67074 14.013 1.67074 - - NBFIX SH1E CYAA 0.250 1.8 0.250 1.8 - - elseif ($par_nonbonded eq "PARAM19") then -! these are close to the original OPLS parameters without introducing -! new atom types. The commented out lines are for atom types that -! are unique in OPLS but would require additional atom types in -! allhdg. Michael Nilges. -{ suggested values for refinement in H2O - NBONds - CUTNB=12 WMIN=1.5 - REPEl = 0.0 cdie shift - TOLErance = 0.5 NBXMOD = 5 - ctonnb=5.5 ctofnb=11.0 - END -} - evaluate ($repel_radius = 0.89) - evaluate ($repel_rcons = 25) - evaluate ($repel_rexpo = 4) - evaluate ($repel_irexp = 1) - - NONBonded H 0.0498 1.4254 0.0498 1.4254 - NONBonded HA 0.0498 1.4254 0.0450 2.6157 !- charged group. - NONBonded HC 0.0498 1.0691 0.0498 1.0691 ! Reduced vdw radius - ! - NONBonded C 0.1200 3.7418 0.1000 3.3854 ! carbonyl carbon - NONBonded CCIS 0.1200 3.7418 0.1000 3.3854 ! carbonyl carbon - NONBonded C5 0.1200 3.7418 0.1000 3.3854 ! carbonyl carbon - NONBonded C5W 0.1200 3.7418 0.1000 3.3854 ! carbonyl carbon - NONBonded CF 0.1200 3.7418 0.1000 3.3854 ! carbonyl carbon - NONBonded CW 0.1200 3.7418 0.1000 3.3854 ! carbonyl carbon - NONBonded CY 0.1200 3.7418 0.1000 3.3854 ! carbonyl carbon - NONBonded CY2 0.1200 3.7418 0.1000 3.3854 ! carbonyl carbon - NONBonded CH1E 0.0486 4.2140 0.1000 3.3854 ! \ - NONBonded CH2E 0.1142 3.9823 0.1000 3.3854 ! extended carbons - NONBonded CH2G 0.1142 3.9823 0.1000 3.3854 ! extended carbons - NONBonded CH2P 0.1142 3.9823 0.1000 3.3854 ! extended carbons - NONBonded CH1P 0.1142 3.9823 0.1000 3.3854 ! extended carbons - NONBonded CH3E 0.1811 3.8576 0.1000 3.3854 ! / -!! NONBonded CM 0.0262 4.4367 0.1000 3.3854 - NONBonded CR1E 0.1200 3.7418 0.1000 3.3854 ! ring carbons - NONBonded CR1H 0.1200 3.7418 0.1000 3.3854 ! ring carbons - NONBonded CR1W 0.1200 3.7418 0.1000 3.3854 ! ring carbons - NONBonded CRHH 0.1200 3.7418 0.1000 3.3854 ! ring carbons - NONBonded CRH 0.1200 3.7418 0.1000 3.3854 ! ring carbons -!! NONBonded CT 0.0262 4.4367 0.1000 3.3854 - ! - NONBonded N 0.2384 2.8509 0.2384 2.8509 - NONBonded NC2 0.2384 2.8509 0.2384 2.8509 - NONBonded NC3 0.2384 2.8509 0.2384 2.8509 - NONBonded NC4 0.2384 2.8509 0.2384 2.8509 - NONBonded NH1 0.2384 2.8509 0.2384 2.8509 - NONBonded NH2 0.2384 2.8509 0.2384 2.8509 - NONBonded NH3 0.2384 2.8509 0.2384 2.8509 - NONBonded NP 0.2384 2.8509 0.2384 2.8509 - NONBonded NR 0.2384 2.8509 0.2384 2.8509 - ! - NONBonded O 0.1591 2.8509 0.1591 2.8509 - NONBonded OC 0.6469 2.8509 0.6469 2.8509 - NONBonded OH1 0.1591 2.8509 0.1591 2.8509 - NONBonded OHP 0.1591 2.8509 0.1591 2.8509 - NONBonded OUF 0.1591 2.8509 0.1591 2.8509 -!! NONBonded OM 0.1591 2.8509 0.1591 2.8509 - NONBonded OS 0.1591 2.8509 0.1591 2.8509 - ! - NONBonded S 0.0430 3.3676 0.0430 3.3676 - NONBonded SM 0.0430 3.3676 0.0430 3.3676 - NONBonded SH1E 0.0430 3.3676 0.0430 3.3676 - NONBonded SH1C 0.0043 0.33676 0.0043 0.33676 - NONBonded SUF 0.0430 3.3676 0.0430 3.3676 - ! -!! NONBONDED FE 0.0000 1.1582 0.0000 1.1582 - - - - - else {standard PARALLHDG parameters} -{ suggested values: - NBONds - CUTNB=7.0 WMIN=1.5 - REPEl = 0.78 - REXPonent = 2 - IREXponent = 2 - RCONst = 5.0 - TOLErance = 0.5 NBXMOD = 5 - ctonnb=5.5 ctofnb=6.0 {* for consistency only, not needed for repel *} -END -} - evaluate ($repel_radius = 0.78) - evaluate ($repel_rcons = 5.0) - evaluate ($repel_rexpo = 2) - evaluate ($repel_irexp = 2) - NONBonded C 0.0903 3.3409 0.0903 3.3409 - NONBonded CCIS 0.0903 3.3409 0.0903 3.3409 - NONBonded CR1E 0.1200 3.3409 0.1200 3.3409 - NONBonded CF 0.1200 3.3409 0.1200 3.3409 - NONBonded CY 0.1200 3.3409 0.1200 3.3409 - NONBonded CY2 0.1200 3.3409 0.1200 3.3409 - NONBonded CR1W 0.1200 3.3409 0.1200 3.3409 - NONBonded CW 0.1450 3.3409 0.1450 3.3409 - NONBonded C5W 0.1450 3.3409 0.1450 3.3409 - NONBonded CN 0.1450 3.3409 0.1450 3.3409 - NONBonded C5 0.1200 3.3409 0.1200 3.3409 - NONBonded CH1E 0.0903 3.3409 0.0903 3.3409 - NONBonded CH2E 0.0903 3.3409 0.0903 3.3409 - NONBonded CH3E 0.0903 3.3409 0.0903 3.3409 - NONBonded CH2G 0.0903 3.3409 0.0903 3.3409 - NONBonded CH2P 0.1450 3.3409 0.1450 3.3409 - NONBonded CH1P 0.1450 3.3409 0.1450 3.3409 - NONBonded CRH 0.1200 3.3409 0.1200 3.3409 - NONBonded CR1H 0.1200 3.3409 0.1200 3.3409 - NONBonded CRHH 0.1200 3.3409 0.1200 3.3409 - NONBonded H 0.0498 2.2272 0.0498 2.2272 - NONBonded HA 0.0045 2.2272 0.0045 2.2272 - NONBonded HC 0.0498 2.2272 0.0498 2.2272 - NONBonded N 0.1592 3.0068 0.1592 3.0068 - NONBonded NR 0.1592 3.0068 0.1592 3.0068 - NONBonded NH1 0.1592 3.0068 0.1592 3.0068 - NONBonded NH2 0.1592 3.0068 0.1592 3.0068 - NONBonded NH3 0.1592 3.0068 0.1592 3.0068 - NONBonded NC2 0.1592 3.0068 0.1592 3.0068 - NONBonded NC3 0.1592 3.0068 0.1592 3.0068 - NONBonded NC4 0.1592 3.0068 0.1592 3.0068 - NONBonded O 0.2342 2.7755 0.2342 2.7755 - NONBonded OC 1.0244 2.7755 1.0244 2.7755 - NONBonded OH1 0.2342 2.7755 0.2342 2.7755 - NONBonded OHP 0.2342 2.7755 0.2342 2.7755 - NONBonded OUF 0.2342 2.7755 0.2342 2.7755 - NONBonded S 0.0239 3.7458 0.0239 3.7458 - NONBonded SM 0.0239 3.7458 0.0239 3.7458 - NONBonded SH1E 0.0239 3.7458 0.0239 3.7458 - NONBonded SH1C 0.00239 0.37458 0.00239 0.37458 - NONBonded SUF 0.0239 3.7458 0.0239 3.7458 - - NBFIx H NR 44.200 1.000 44.200 1.000 - NBFIx H O 44.200 1.000 44.200 1.000 - NBFIx H OC 44.200 1.000 44.200 1.000 - NBFIx H OH1 44.200 1.000 44.200 1.000 - NBFIx HC NR 44.200 1.000 44.200 1.000 - NBFIx HC O 44.200 1.000 44.200 1.000 - NBFIx HC OC 44.200 1.000 44.200 1.000 - NBFIx HC OH1 44.200 1.000 44.200 1.000 - - end if - - -set message=$old_message echo=$old_echo end - - diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/protein-allhdg5-4.top b/src/haddock/modules/topology/topoaa/cns/toppar/protein-allhdg5-4.top deleted file mode 100644 index 509b9f411..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/protein-allhdg5-4.top +++ /dev/null @@ -1,3363 +0,0 @@ -remarks file toppar/protein-allhdg5-4.top -remarks -remarks file topallhdg.pro version 5.4 date 07-July-10 -remarks for file parallhdg.pro version 5.4 date 07-July-10 or later -remarks Geometric energy function parameters for distance geometry and -remarks simulated annealing. -remarks Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris -remarks This file contains modifications from M. Williams, UCL London -remarks and multiple modifications for HADDOCK from A. Bonvin, Utrecht University -remarks Last modification 24-09-2014 - -set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) -set message=off echo=off end - -checkversion 1.3 - -!***********************************************************************! -! Copyright (C) 1995,1996 by Michael Nilges. All rights reserved. ! -! Copying and redistribution of this files is authorized only if etiher ! -! (1) you make absolutely no changes to your copy, including name, or ! -! (2) if you do make changes, you name it something other than ! -! topallhdg.pro and topallhdg.x.xx.pro, and clearly mark the changes. ! -! The information in this software is subject to change without notice ! -! and should not be construed as a commitment by the EMBL or by the ! -! authors. Neither the EMBL, Yale University, nor the authors assume ! -! responsibility for the use or reliability of this software. ! -! We do hope, however, to get responses from users, especially when ! -! errors have been found. ! -!***********************************************************************! -! Description: ! -! This parameter file was originally derived from the CHARMM parameter ! -! file PARMALLH6. It was designed specifically for the initial stages ! -! of calculating structures from NMR restraints. ! -!***********************************************************************! -! History: -! HADDOCK2.2, additions for CFE (CYS with iron cluster) -! CNS v1.3, revision 7, 1-10-2012, added IMPRoper NE2 CE1 CD2 HE2 for HIS residue -! CNS V1.3, revision 7, 11-08-2011, changed changes in CYF residue for CB and SG -! CNS v1.3, revision 6, 8-19-2011, added MSE residue -! CNS v1.3, revision 2, 12-Aug-10, modified IMPRopers to maintain Arg planarity, proper stereochemical NH1, NH2 assignments without causing singularities. -! CNS v1.3 (27-Feb-10): changed OT1, OT2 to O, OXT, respectively -! version 5.3 (13-Feb-02) : merged UCL version with EMBL version -! version UCL (07-JUL-01) : added new MULT disulphide/sidechain COO DIHEdral parameters -! version UCL (03-JUL-01) : added new MULT phi/psi DIHEdral related parameters -! version UCL (14-MAR-00) : modified peptide BOND parameters for flexible omega -! version UCL (12-MAR-00) : added C and N terminus and disulphide DIHEdrals -! version UCL (09-MAR-00) : TYR O-H planarity & LYS NH3 stagger -! & HIS DIHEdrals modified -! version 5.2 (18-Jun-99) : new cis peptide patch -! version 4.03 (04-APR-99) : THR CB ATOM TYPE corrected -! version 4.02 (17-DEC-97) : Histidine hBOND acceptor/donor corrected -! version 4.01 (29-Jul-96) : all covalent parameters -! version 4.00 (19-Jul-96) : all ATOM TYPEs from CSDX implemented -! version 3.00 (24-Oct-95) : mapped CSDX parmameters on parallhdg, -! no changes in topallhdg -! previous modifications: -! proline residue modified, puckering enforced (MN) -! added hBOND acceptor and donor definitions for analysis (MN) -! all references to internal coordinates (IC's) removed (MN) -! added stereospecific IMPRopers for all pro-chiral centers (ATB, JK) -! all DIHEdrals defining planarity converted to IMPRopers (MN, PK) -! additional IMPRopers at planar centers (MN) -!***********************************************************************! - -autogenerate - ANGLes=true - DIHEdrals=false -end - -MASS DD 100.000 -MASS H 1.008 -MASS HC 1.008 -MASS HA 1.008 -MASS C 12.011 -MASS CCIS 12.011 -MASS CH1E 12.011 -MASS CH2E 12.011 -MASS CH3E 12.011 -MASS CH2G 12.011 -MASS CH1P 12.011 -MASS CH2P 12.011 -MASS C5W 12.011 -MASS CW 12.011 - -MASS CR1E 12.011 -MASS C5 12.011 -MASS CRH 12.011 -MASS CR1H 12.011 -MASS CR1W 12.011 -MASS CRHH 12.011 -MASS CF 12.011 -MASS CY 12.011 -MASS CY2 12.011 -MASS N 14.007 -MASS NR 14.007 -MASS NH1 14.007 -MASS NH2 14.007 -MASS NH3 14.007 -MASS NC2 14.007 -MASS NC3 14.007 -MASS NC4 14.007 -MASS O 15.999 -MASS OP1 15.999 -MASS OR3 15.999 -MASS OC 15.999 -MASS OH1 15.999 -MASS OHP 15.999 -MASS OUF 15.999 -MASS PP 30.97400 -MASS SH1E 32.060 -MASS SH1C 32.060 -MASS SM 32.060 -MASS S 32.060 -MASS SF 32.060 -MASS SG 32.060 -MASS SUF 32.060 -MASS FS 55.847 ! iron (for CFE - iron sulfur cluster) -MASS SE 78.960 ! selenium (for MSE) - -MASS DUM 100.0 ! dummy particle - -MASS CHAC 15.0350 ! equivalent to CH3 -MASS CHAS 12.0110 ! equivalent to CH0 -MASS CHAD 15.0350 ! equivalent to CH3 -MASS NHAQ 14.0067 ! equivalent to NL -MASS OHAH 15.9994 ! equivalent to OA -MASS HHAA 1.0080 ! equivalent to HO -MASS CHAR 12.0110 ! equivalent to CH0 -MASS CHAA 15.0350 ! equivalent to CH3 -MASS CHAB 15.0350 ! equivalent to CH3 -MASS CHAI 13.0190 ! equivalent to CR51 -MASS CHAO 12.0110 ! equivalent to CB -MASS CHAJ 14.0270 ! equivalent to CH2 -MASS SHAL 32.0600 ! equivalent to S -MASS SHAM 32.0600 ! equivalent to S -MASS CHB 14.0270 ! equivalent to CH2 -MASS CHA 13.0190 ! equivalent to CH1 -MASS CH_Y 12.0110 ! equivalent to C -MASS OHXT 15.9994 ! equivalent to OM -MASS OH_Y 15.9994 ! equivalent to OM -MASS NH_Y 14.0067 ! equivalent to NL -MASS HHAC 1.0080 ! equivalent to H -MASS HHAD 1.0080 ! equivalent to H -MASS HHAB 1.0080 ! equivalent to H - -MASS CD28 12.0110 ! equivalent to CH2 -MASS HD28 1.0080 ! equivalent to HC -MASS HD29 1.0080 ! equivalent to HC -MASS CD29 12.0110 ! equivalent to CH0 -MASS CD30 12.0110 ! equivalent to CH3 -MASS HD31 1.0080 ! equivalent to HC -MASS HD32 1.0080 ! equivalent to HC -MASS HD30 1.0080 ! equivalent to HC -MASS CD31 12.0110 ! equivalent to CH3 -MASS HD34 1.0080 ! equivalent to HC -MASS HD35 1.0080 ! equivalent to HC -MASS HD33 1.0080 ! equivalent to HC -MASS CD32 12.0110 ! equivalent to CH1 -MASS HD36 1.0080 ! equivalent to HC -MASS OD33 15.9994 ! equivalent to OA -MASS HD46 1.0080 ! equivalent to H -MASS CD34 12.0110 ! equivalent to C -MASS OD35 15.9994 ! equivalent to O -MASS ND36 14.0067 ! equivalent to N -MASS HD48 1.0080 ! equivalent to H -MASS CD37 12.0110 ! equivalent to CH2 -MASS HD37 1.0080 ! equivalent to HC -MASS HD38 1.0080 ! equivalent to HC -MASS CD38 12.0110 ! equivalent to CH2 -MASS HD39 1.0080 ! equivalent to HC -MASS HD4A 1.0080 ! equivalent to HC -MASS CD39 12.0110 ! equivalent to C -MASS OD40 15.9994 ! equivalent to O -MASS ND41 14.0067 ! equivalent to N -MASS HD41 1.0080 ! equivalent to H -MASS CD42 12.0110 ! equivalent to CH2 -MASS HD42 1.0080 ! equivalent to HC -MASS HD43 1.0080 ! equivalent to HC -MASS CD43 12.0110 ! equivalent to CH2 -MASS HD44 1.0080 ! equivalent to HC -MASS HD45 1.0080 ! equivalent to HC -MASS SD44 32.0600 ! equivalent to S -MASS HD47 1.0080 ! equivalent to H - -!---------------------------------------------------------------------- - -residue CYM -GROUP - ATOM CAC TYPE= CHAC CHARge= 0.000 END - ATOM CAS TYPE= CHAS CHARge= 0.000 END - ATOM CAD TYPE= CHAD CHARge= 0.000 END - ATOM NAQ TYPE= NHAQ CHARge= 0.265 END - ATOM OAH TYPE= OHAH CHARge=-0.700 END - ATOM HAA TYPE= HHAA CHARge= 0.435 END - ATOM CAR TYPE= CHAR CHARge= 0.000 END - ATOM CAA TYPE= CHAA CHARge= 0.000 END - ATOM CAB TYPE= CHAB CHARge= 0.000 END - ATOM CAI TYPE= CHAI CHARge= 0.000 END - ATOM CAO TYPE= CHAO CHARge= 0.000 END - ATOM CAJ TYPE= CHAJ CHARge= 0.080 END - ATOM SAL TYPE= SHAL CHARge=-0.080 END - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.080 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM SG TYPE=S CHARge=-0.080 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB SG BOND SG HG - BOND CA C - BOND C O - - BOND CAC CAS - BOND CAS CAD - BOND CAS NAQ - BOND CAS CAO - BOND NAQ OAH - BOND NAQ CAR - BOND OAH HAA - BOND CAR CAA - BOND CAR CAB - BOND CAR CAI - BOND CAI CAO - BOND CAO CAJ - BOND CAJ SAL - BOND SAL SG - - ANGLe CAC CAS CAD - ANGLe CAC CAS NAQ - ANGLe CAC CAS CAO - ANGLe CAD CAS NAQ - ANGLe CAD CAS CAO - ANGLe NAQ CAS CAO - ANGLe CAS NAQ OAH - ANGLe CAS NAQ CAR - ANGLe OAH NAQ CAR - ANGLe NAQ OAH HAA - ANGLe NAQ CAR CAA - ANGLe NAQ CAR CAB - ANGLe NAQ CAR CAI - ANGLe CAA CAR CAB - ANGLe CAA CAR CAI - ANGLe CAB CAR CAI - ANGLe CAR CAI CAO - ANGLe CAS CAO CAI - ANGLe CAS CAO CAJ - ANGLe CAI CAO CAJ - ANGLe CAO CAJ SAL - ANGLe CAJ SAL SG - ANGLe SAL SG CB - - - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA SG !stereo CB - IMPRoper CAO CAS CAI CAJ - IMPRoper CAS CAC NAQ CAD - IMPRoper NAQ CAS OAH CAR - IMPRoper CAR NAQ CAB CAA - - DIHEdral SG CB CA N - DIHEdral CAC CAS NAQ CAR - DIHEdral CAC CAS CAO CAJ - DIHEdral CAS NAQ OAH HAA - DIHEdral CAI CAR NAQ CAS - DIHEdral NAQ CAR CAI CAO - DIHEdral CAR CAI CAO CAJ - DIHEdral CAS CAO CAJ SAL - DIHEdral SG SAL CAJ CAO - DIHEdral CB SG SAL CAJ - DIHEdral SAL SG CB CA - - DONO HN N - DONO HG SG - !!! ACCE SG !REMOVED, ATB - ACCE O C - -END - -!---------------------------------------------------------------------- - -residue ALA - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH3E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM HB3 TYPE=HA CHARge= 0.000 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 BOND CB HB3 - BOND CA C - BOND C O - - IMPRoper HA N C CB ! chirality CA - IMPRoper HB1 HB2 CA HB3 ! methyl CB - - DIHEdral HB1 CB CA C ! methyl stagger UCL 12-MAR-00 - - DONO HN N - ACCE O C -end - -!---------------------------------------------------------------------- - -residue ARG - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CH2E CHARge= 0.070 end - ATOM HG1 TYPE=HA CHARge= 0.000 end - ATOM HG2 TYPE=HA CHARge= 0.000 end - ATOM CD TYPE=CH2E CHARge= 0.310 end - ATOM HD1 TYPE=HA CHARge= 0.000 end - ATOM HD2 TYPE=HA CHARge= 0.000 end - ATOM NE TYPE=NH1 CHARge=-0.700 end - ATOM HE TYPE=H CHARge= 0.440 end - ATOM CZ TYPE=C CHARge= 0.640 end - ATOM NH1 TYPE=NC2 CHARge=-0.800 end - ATOM HH11 TYPE=HC CHARge= 0.460 end - ATOM HH12 TYPE=HC CHARge= 0.460 end - ATOM NH2 TYPE=NC2 CHARge=-0.800 end - ATOM HH21 TYPE=HC CHARge= 0.460 end - ATOM HH22 TYPE=HC CHARge= 0.460 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG BOND CG HG1 BOND CG HG2 - BOND CG CD BOND CD HD1 BOND CD HD2 - BOND CD NE BOND NE HE - BOND NE CZ - BOND CZ NH1 BOND NH1 HH11 BOND NH1 HH12 - BOND CZ NH2 BOND NH2 HH21 BOND NH2 HH22 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper NE CD CZ HE - -! modified IMPRopers for Arg planarity to reduce chances of reaching singularity, ATB 8/12/10 -! IMPRoper CZ NE NH1 NH2 - IMPRoper CZ NH1 NH2 NE !planar CZ - - IMPRoper NH1 CZ HH11 HH12 - IMPRoper NH2 CZ HH21 HH22 - IMPRoper NE CZ NH1 HH11 - IMPRoper NE CZ NH2 HH21 - -! modified IMPRopers for Arg planarity to reduce chances of reaching singularity, ATB 8/12/10 -!! IMPRoper CZ NH2 HE NE ! planar CZ ! commented out and replaced with IMPRoper that does not involve a hydrogen - IMPRoper CD NE CZ NH1 ! note: this one is defined as a DIHEdral in the protein.top file - -! added IMPRopers for Arg planarity to reduce chances of reaching singularity, ATB 8/12/10 - IMPRoper NE CZ NH1 HH11 !note: one IMPRoper for each hydrogen ! these are defined as DIHEdrals in the protein.top file - IMPRoper NE CZ NH2 HH21 ! - IMPRoper NE CZ NH1 HH12 ! - IMPRoper NE CZ NH2 HH22 ! - - - IMPRoper HB1 HB2 CA CG !stereo CB - IMPRoper HG1 HG2 CB CD !stereo CG - IMPRoper HD1 HD2 CG NE !stereo CD - - - DIHEdral CG CB CA N - DIHEdral CD CG CB CA - DIHEdral NE CD CG CB - DIHEdral CZ NE CD CG - - DONO HN N - DONO HE NE - DONO HH11 NH1 - DONO HH12 NH1 - DONO HH21 NH2 - DONO HH22 NH2 - ACCE O C -end - -!---------------------------------------------------------------------- - -residue ASN - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge=-0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=C CHARge= 0.500 end - ATOM OD1 TYPE=O CHARge=-0.500 end - ATOM ND2 TYPE=NH2 CHARge=-0.850 end - ATOM HD21 TYPE=H CHARge= 0.425 end - ATOM HD22 TYPE=H CHARge= 0.425 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG - BOND CG OD1 - BOND CG ND2 BOND ND2 HD21 BOND ND2 HD22 - BOND CA C - BOND C O - - IMPRoper HA N C CB ! chirality CA - IMPRoper CG CB OD1 ND2 - IMPRoper ND2 CG HD21 HD22 - IMPRoper CB CG ND2 HD21 - IMPRoper HB1 HB2 CA CG ! stereo CB - - DIHEdral CG CB CA N - DIHEdral OD1 CG CB CA ! mult 2 ! UCL - - DONO HN N - DONO HD21 ND2 - DONO HD22 ND2 - ACCE OD1 CG - ACCE O C -end - -!---------------------------------------------------------------------- - -residue ASP - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge=-0.100 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=C CHARge= 0.700 end - ATOM OD1 TYPE=OC CHARge=-0.800 end - ATOM OD2 TYPE=OC CHARge=-0.800 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG - BOND CG OD1 - BOND CG OD2 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper CG CB OD1 OD2 - IMPRoper HB1 HB2 CA CG !stereo CB - - DIHEdral CG CB CA N - - DIHEdral OD1 CG CB CA - - DONO HN N - ACCE OD1 CG - ACCE OD2 CG - ACCE O C -end - -!---------------------------------------------------------------------- - -residue ASH - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=C CHARge= 0.500 end - ATOM OD1 TYPE=OC CHARge=-0.500 end - ATOM OD2 TYPE=OH1 CHARge=-0.450 end - ATOM HD2 TYPE=H CHARge= 0.450 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG - BOND CG OD1 - BOND CG OD2 BOND OD2 HD2 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper CG CB OD1 OD2 - IMPRoper HB1 HB2 CA CG !stereo CB - - DIHEdral CG CB CA N - - DIHEdral OD1 CG CB CA - - DONO HN N - DONO HD2 OD2 - ACCE OD1 CG - ACCE OD2 CG - ACCE O C -end - -!---------------------------------------------------------------------- - -residue CSP - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.080 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM SG TYPE=SM CHARge=-0.440 end - ATOM P TYPE=PP CHARge= 0.520 end - ATOM O1P TYPE=OP1 CHARge=-0.720 end - ATOM O2P TYPE=OP1 CHARge=-0.720 end - ATOM O3P TYPE=OR3 CHARge=-0.720 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB SG BOND SG P - BOND P O1P - BOND P O2P - BOND P O3P - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA SG !stereo CB - IMPRoper SG P O3P O1P - - DIHEdral SG CB CA N - DIHEdral CB SG P O3P - - DONO HN N - ACCE O C - ACCE O1P P - ACCE O2P P - ACCE O3P P - -end - -!---------------------------------------------------------------------- - -residue CFE - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge=-0.020 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM SG TYPE=SH1E CHARge=-0.720 end - ATOM FE1 TYPE=FS CHARge= 0.870 end - ATOM SF1 TYPE=SF CHARge=-0.560 end - ATOM FE2 TYPE=FS CHARge= 0.870 end - ATOM SF2 TYPE=SF CHARge=-0.560 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB SG BOND SG FE1 - BOND FE1 SF1 BOND SF1 FE2 - BOND FE1 SF2 BOND SF2 FE2 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA SG !stereo CB - - DIHEdral SG CB CA N - - DONO HN N - !!! ACCE SG !REMOVED, ATB - ACCE O C -end - -!---------------------------------------------------------------------- - -residue CYC ! special for covalent docking - vdw of Sulphur reduced - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM SG TYPE=SH1C CHARge= 0.000 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB SG - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA SG !stereo CB - - DIHEdral SG CB CA N - - DONO HN N - !!! ACCE SG !REMOVED, ATB - ACCE O C -end - -!---------------------------------------------------------------------- - -residue CYF - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge=-0.020 end ! CHARged AB for better Zn coordination - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM SG TYPE=SH1E CHARge=-0.720 end ! CHARged AB for better Zn coordination - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB SG - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA SG !stereo CB - - DIHEdral SG CB CA N - - DONO HN N - !!! ACCE SG !REMOVED, ATB - ACCE O C -end - -!---------------------------------------------------------------------- - -residue CYS - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.180 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM SG TYPE=SH1E CHARge=-0.450 end - ATOM HG TYPE=H CHARge= 0.270 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB SG BOND SG HG - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA SG !stereo CB - - DIHEdral SG CB CA N - - DONO HN N - DONO HG SG - !!! ACCE SG !REMOVED, ATB - ACCE O C -end - -!---------------------------------------------------------------------- - -residue GLN - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CH2E CHARge= 0.000 end - ATOM HG1 TYPE=HA CHARge= 0.000 end - ATOM HG2 TYPE=HA CHARge= 0.000 end - ATOM CD TYPE=C CHARge= 0.500 end - ATOM OE1 TYPE=O CHARge=-0.500 end - ATOM NE2 TYPE=NH2 CHARge=-0.850 end - ATOM HE21 TYPE=H CHARge= 0.425 end - ATOM HE22 TYPE=H CHARge= 0.425 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG BOND CG HG1 BOND CG HG2 - BOND CG CD - BOND CD OE1 - BOND CD NE2 BOND NE2 HE21 BOND NE2 HE22 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper CD CG OE1 NE2 - IMPRoper NE2 CD HE21 HE22 - IMPRoper CG CD NE2 HE21 - IMPRoper HB1 HB2 CA CG !stereo CB - IMPRoper HG1 HG2 CB CD !stereo CG - - DIHEdral CG CB CA N - DIHEdral CD CG CB CA - DIHEdral OE1 CD CG CB - - DONO HN N - DONO HE21 NE2 - DONO HE22 NE2 - ACCE OE1 CD - ACCE O C -end - -!---------------------------------------------------------------------- - -residue GLU - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CH2E CHARge=-0.100 end - ATOM HG1 TYPE=HA CHARge= 0.000 end - ATOM HG2 TYPE=HA CHARge= 0.000 end - ATOM CD TYPE=C CHARge= 0.700 end - ATOM OE1 TYPE=OC CHARge=-0.800 end - ATOM OE2 TYPE=OC CHARge=-0.800 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG BOND CG HG1 BOND CG HG2 - BOND CG CD - BOND CD OE1 - BOND CD OE2 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper CD CG OE1 OE2 - IMPRoper HB1 HB2 CA CG !stereo CB - IMPRoper HG1 HG2 CB CD !stereo CG - - DIHEdral CG CB CA N - DIHEdral CD CG CB CA - DIHEdral OE1 CD CG CB ! mult 2 ! UCL - - DONO HN N - ACCE OE1 CD - ACCE OE2 CD - ACCE O C -end - -!---------------------------------------------------------------------- - -residue GLH - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CH2E CHARge= 0.000 end - ATOM HG1 TYPE=HA CHARge= 0.000 end - ATOM HG2 TYPE=HA CHARge= 0.000 end - ATOM CD TYPE=C CHARge= 0.500 end - ATOM OE1 TYPE=OC CHARge=-0.500 end - ATOM OE2 TYPE=OH1 CHARge=-0.450 end - ATOM HE2 TYPE=H CHARge= 0.450 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG BOND CG HG1 BOND CG HG2 - BOND CG CD - BOND CD OE1 - BOND CD OE2 BOND OE2 HE2 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper CD CG OE1 OE2 - IMPRoper HB1 HB2 CA CG !stereo CB - IMPRoper HG1 HG2 CB CD !stereo CG - - DIHEdral CG CB CA N - DIHEdral CD CG CB CA - DIHEdral OE1 CD CG CB ! mult 2 ! UCL - - DONO HN N - DONO HE2 OE2 - ACCE OE1 CD - ACCE OE2 CD - ACCE O C -end - -!---------------------------------------------------------------------- - -residue GLY - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH2G CHARge= 0.200 end - ATOM HA1 TYPE=HA CHARge= 0.000 end - ATOM HA2 TYPE=HA CHARge= 0.000 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA1 BOND CA HA2 - BOND CA C - BOND C O - - DONO HN N - ACCE O C - - IMPRoper HA1 HA2 N C !stereo CA -end - -!---------------------------------------------------------------------- - -residue NEP - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=C5 CHARge= 0.330 end - ATOM ND1 TYPE=NH1 CHARge=-0.540 end - ATOM HD1 TYPE=H CHARge= 0.460 end - ATOM CD2 TYPE=CR1H CHARge= 0.330 end - ATOM HD2 TYPE=HA CHARge= 0.000 end - ATOM CE1 TYPE=CRHH CHARge= 0.500 end - ATOM HE1 TYPE=HA CHARge= 0.000 end - ATOM NE2 TYPE=NR CHARge=-0.440 end - ATOM P TYPE=PP CHARge= 0.520 end - ATOM O1P TYPE=OP1 CHARge=-0.720 end - ATOM O2P TYPE=OP1 CHARge=-0.720 end - ATOM O3P TYPE=OR3 CHARge=-0.720 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG - BOND CG ND1 BOND ND1 HD1 - BOND ND1 CE1 BOND CE1 HE1 - BOND CG CD2 BOND CD2 HD2 - BOND CD2 NE2 BOND NE2 P - BOND CE1 NE2 - BOND P O1P - BOND P O2P - BOND P O3P - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper CG CB ND1 CD2 - IMPRoper ND1 CE1 CG HD1 - IMPRoper CD2 NE2 CG HD2 - IMPRoper CE1 ND1 NE2 HE1 - IMPRoper CG ND1 CE1 NE2 - IMPRoper ND1 CE1 NE2 CD2 - IMPRoper CE1 NE2 CD2 CG - IMPRoper NE2 CD2 CG ND1 - IMPRoper CD2 CG ND1 CE1 - IMPRoper HB1 HB2 CA CG !stereo CB - IMPRoper NE2 P CD2 CE1 - - DIHEdral CG CB CA N - DIHEdral ND1 CG CB CA - DIHEdral CD2 CG CB CA - DIHEdral O3P P NE2 CE1 - - DONO HN N - DONO HD1 ND1 - DONO HE2 NE2 - ACCE O C - ACCE O1P P - ACCE O2P P - ACCE O3P P -end - -!---------------------------------------------------------------------- - -residue HIS ! doubly protonated HIS - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=C5 CHARge= 0.330 end - ATOM ND1 TYPE=NH1 CHARge=-0.540 end - ATOM HD1 TYPE=H CHARge= 0.460 end - ATOM CD2 TYPE=CR1H CHARge= 0.330 end - ATOM HD2 TYPE=HA CHARge= 0.000 end - ATOM CE1 TYPE=CRHH CHARge= 0.500 end - ATOM HE1 TYPE=HA CHARge= 0.000 end - ATOM NE2 TYPE=NH1 CHARge=-0.540 end - ATOM HE2 TYPE=H CHARge= 0.460 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG - BOND CG ND1 BOND ND1 HD1 - BOND ND1 CE1 BOND CE1 HE1 - BOND CG CD2 BOND CD2 HD2 - BOND CD2 NE2 BOND NE2 HE2 - BOND CE1 NE2 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper CG CB ND1 CD2 - IMPRoper NE2 CE1 CD2 HE2 ! added 1/10/2012 Pieter Hendrickx - IMPRoper ND1 CE1 CG HD1 - IMPRoper CD2 NE2 CG HD2 - IMPRoper CE1 ND1 NE2 HE1 - IMPRoper CG ND1 CE1 NE2 - IMPRoper ND1 CE1 NE2 CD2 - IMPRoper CE1 NE2 CD2 CG - IMPRoper NE2 CD2 CG ND1 - IMPRoper CD2 CG ND1 CE1 - IMPRoper HB1 HB2 CA CG !stereo CB - - DIHEdral CG CB CA N - DIHEdral ND1 CG CB CA - DIHEdral CD2 CG CB CA ! UCL added 09-MAR-00 - - DONO HN N - DONO HD1 ND1 - DONO HE2 NE2 - ACCE O C -end - -!---------------------------------------------------------------------- - -residue ILE - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH1E CHARge= 0.000 end - ATOM HB TYPE=HA CHARge= 0.000 end - ATOM CG1 TYPE=CH2E CHARge= 0.000 end - ATOM HG11 TYPE=HA CHARge= 0.000 excl = (HG21 HG22 HG23 HD11 HD12 HD13) end - ATOM HG12 TYPE=HA CHARge= 0.000 excl = (HG21 HG22 HG23 HD11 HD12 HD13) end - ATOM CG2 TYPE=CH3E CHARge= 0.000 end - ATOM HG21 TYPE=HA CHARge= 0.000 excl = (HG11 HG12 HD11 HD12 HD13) end - ATOM HG22 TYPE=HA CHARge= 0.000 excl = (HG11 HG12 HD11 HD12 HD13) end - ATOM HG23 TYPE=HA CHARge= 0.000 excl = (HG11 HG12 HD11 HD12 HD13) end - ATOM CD1 TYPE=CH3E CHARge= 0.000 end - ATOM HD11 TYPE=HA CHARge= 0.000 excl = (HG21 HG22 HG23 HG11 HG12) end - ATOM HD12 TYPE=HA CHARge= 0.000 excl = (HG21 HG22 HG23 HG11 HG12) end - ATOM HD13 TYPE=HA CHARge= 0.000 excl = (HG21 HG22 HG23 HG11 HG12) end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB - BOND CB CG1 BOND CG1 HG11 BOND CG1 HG12 - BOND CB CG2 BOND CG2 HG21 BOND CG2 HG22 BOND CG2 HG23 - BOND CG1 CD1 BOND CD1 HD11 BOND CD1 HD12 BOND CD1 HD13 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper HB CA CG2 CG1 !chirality CB - - IMPRoper HG11 HG12 CB CD1 !stereo CG1 - IMPRoper HG21 HG22 CB HG23 !methyl CG2 - IMPRoper HD11 HD12 CG1 HD13 !methyl CD1 - - DIHEdral CG1 CB CA N - DIHEdral CD1 CG1 CB CA - DIHEdral HD11 CD1 CG1 CB ! UCL methyl stagger 12-MAR-00 - DIHEdral HG21 CG2 CB CA ! UCL methyl stagger 12-MAR-00 - - DONO HN N - ACCE O C -end - -!---------------------------------------------------------------------- - -residue LEU - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CH1E CHARge= 0.000 end - ATOM HG TYPE=HA CHARge= 0.000 end - ATOM CD1 TYPE=CH3E CHARge= 0.000 end - ATOM HD11 TYPE=HA CHARge= 0.000 excl = (HD21 HD22 HD23 HG) end - ATOM HD12 TYPE=HA CHARge= 0.000 excl = (HD21 HD22 HD23 HG) end - ATOM HD13 TYPE=HA CHARge= 0.000 excl = (HD21 HD22 HD23 HG) end - ATOM CD2 TYPE=CH3E CHARge= 0.000 end - ATOM HD21 TYPE=HA CHARge= 0.000 excl = (HD11 HD12 HD13 HG) end - ATOM HD22 TYPE=HA CHARge= 0.000 excl = (HD11 HD12 HD13 HG) end - ATOM HD23 TYPE=HA CHARge= 0.000 excl = (HD11 HD12 HD13 HG) end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG BOND CG HG - BOND CG CD1 BOND CD1 HD11 BOND CD1 HD12 BOND CD1 HD13 - BOND CG CD2 BOND CD2 HD21 BOND CD2 HD22 BOND CD2 HD23 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper HG CB CD1 CD2 !stereo CG - IMPRoper HB1 HB2 CA CG !stereo CB - IMPRoper HD11 HD12 CG HD13 !methyl CD1 - IMPRoper HD21 HD22 CG HD23 !methyl CD2 - - DIHEdral CG CB CA N - DIHEdral CD1 CG CB CA - DIHEdral HD11 CD1 CG CB ! UCL methyl stagger 12-MAR-00 - DIHEdral HD21 CD2 CG CB ! UCL methyl stagger 12-MAR-00 - - DONO HN N - ACCE O C -end - -!---------------------------------------------------------------------- - -residue LYS - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CH2E CHARge= 0.000 end - ATOM HG1 TYPE=HA CHARge= 0.000 end - ATOM HG2 TYPE=HA CHARge= 0.000 end - ATOM CD TYPE=CH2E CHARge= 0.000 end - ATOM HD1 TYPE=HA CHARge= 0.000 end - ATOM HD2 TYPE=HA CHARge= 0.000 end - ATOM CE TYPE=CH2E CHARge= 0.310 end - ATOM HE1 TYPE=HA CHARge= 0.000 end - ATOM HE2 TYPE=HA CHARge= 0.000 end - ATOM NZ TYPE=NH3 CHARge=-0.300 end - ATOM HZ1 TYPE=HC CHARge= 0.330 end - ATOM HZ2 TYPE=HC CHARge= 0.330 end - ATOM HZ3 TYPE=HC CHARge= 0.330 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG BOND CG HG1 BOND CG HG2 - BOND CG CD BOND CD HD1 BOND CD HD2 - BOND CD CE BOND CE HE1 BOND CE HE2 - BOND CE NZ BOND NZ HZ1 BOND NZ HZ2 BOND NZ HZ3 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA CG !stereo CB - IMPRoper HG1 HG2 CB CD !stereo CG - IMPRoper HD1 HD2 CG CE !stereo CD - IMPRoper HE1 HE2 CD NZ !stereo CE - IMPRoper HZ1 HZ2 CE HZ3 !methyl NZ - - DIHEdral CG CB CA N - DIHEdral CD CG CB CA - DIHEdral CE CD CG CB - DIHEdral NZ CE CD CG - DIHEdral HZ1 NZ CE CD ! UCL stagger NH3 group 12-MAR-00 - - DONO HN N - DONO HZ1 NZ - DONO HZ2 NZ - DONO HZ3 NZ - ACCE O C -end - -!---------------------------------------------------------------------- - -residue HLY ! hydroxyproline - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CH2E CHARge= 0.000 end - ATOM HG1 TYPE=HA CHARge= 0.000 end - ATOM HG2 TYPE=HA CHARge= 0.000 end - ATOM CD TYPE=CH2E CHARge= 0.000 end - ATOM HD1 TYPE=HA CHARge= 0.000 end - ATOM HD2 TYPE=HA CHARge= 0.000 end - ATOM CE TYPE=CH1E CHARge= 0.475 end - ATOM HE1 TYPE=HA CHARge= 0.000 end - ATOM OZ TYPE=OH1 CHARge=-0.600 end - ATOM HOZ TYPE=H CHARge= 0.435 end - ATOM NZ TYPE=NH3 CHARge=-0.300 end - ATOM HZ1 TYPE=HC CHARge= 0.330 end - ATOM HZ2 TYPE=HC CHARge= 0.330 end - ATOM HZ3 TYPE=HC CHARge= 0.330 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG BOND CG HG1 BOND CG HG2 - BOND CG CD BOND CD HD1 BOND CD HD2 - BOND CD CE BOND CE HE1 BOND CE OZ BOND OZ HOZ - BOND CE NZ BOND NZ HZ1 BOND NZ HZ2 BOND NZ HZ3 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA CG !stereo CB - IMPRoper HG1 HG2 CB CD !stereo CG - IMPRoper HD1 HD2 CG CE !stereo CD - IMPRoper HE1 OZ CD NZ !stereo CE - IMPRoper HZ1 HZ2 CE HZ3 !methyl NZ - - DIHEdral CG CB CA N - DIHEdral CD CG CB CA - DIHEdral CE CD CG CB - DIHEdral NZ CE CD CG - DIHEdral OZ CE CD CG - - DONO HN N - DONO HZ1 NZ - DONO HZ2 NZ - DONO HZ3 NZ - DONO HOZ OZ - ACCE O C -end - -!---------------------------------------------------------------------- - -residue ALY - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CH2E CHARge= 0.000 end - ATOM HG1 TYPE=HA CHARge= 0.000 end - ATOM HG2 TYPE=HA CHARge= 0.000 end - ATOM CD TYPE=CH2E CHARge= 0.000 end - ATOM HD1 TYPE=HA CHARge= 0.000 end - ATOM HD2 TYPE=HA CHARge= 0.000 end - ATOM CE TYPE=CH2E CHARge= 0.200 end - ATOM HE1 TYPE=HA CHARge= 0.000 end - ATOM HE2 TYPE=HA CHARge= 0.000 end - ATOM NZ TYPE=NH1 CHARge=-0.570 end - ATOM HZ1 TYPE=H CHARge= 0.370 end - ATOM CZ TYPE=C CHARge= 0.500 end - ATOM OZ TYPE=O CHARge=-0.500 end - ATOM CM TYPE=CH3E CHARge= 0.000 end - ATOM HM1 TYPE=HA CHARge= 0.000 end - ATOM HM2 TYPE=HA CHARge= 0.000 end - ATOM HM3 TYPE=HA CHARge= 0.000 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG BOND CG HG1 BOND CG HG2 - BOND CG CD BOND CD HD1 BOND CD HD2 - BOND CD CE BOND CE HE1 BOND CE HE2 - BOND CE NZ BOND NZ HZ1 BOND NZ CZ BOND CZ OZ BOND CZ CM - BOND CM HM1 BOND CM HM2 BOND CM HM3 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA CG !stereo CB - IMPRoper HG1 HG2 CB CD !stereo CG - IMPRoper HD1 HD2 CG CE !stereo CD - IMPRoper HE1 HE2 CD NZ !stereo CE - IMPRoper HM1 HM2 CZ HM3 !methyl CM - IMPRoper CZ CM NZ OZ !planar CZ - IMPRoper NZ CZ CM HZ1 !planar NZ - IMPRoper CE NZ CZ CM !side-chain peptide plane - - DIHEdral CG CB CA N - DIHEdral CD CG CB CA - DIHEdral CE CD CG CB - DIHEdral NZ CE CD CG - DIHEdral HZ1 NZ CE CD ! UCL stagger NH3 group 12-MAR-00 -! DIHEdral CE NZ CZ OZ - - DONO HN N - DONO HZ1 NZ - ACCE O C - ACCE OZ CZ -end - -!---------------------------------------------------------------------- - -residue MLZ ! monomethyl lysine, added 30-04-2009 A. Bonvin - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CH2E CHARge= 0.000 end - ATOM HG1 TYPE=HA CHARge= 0.000 end - ATOM HG2 TYPE=HA CHARge= 0.000 end - ATOM CD TYPE=CH2E CHARge= 0.000 end - ATOM HD1 TYPE=HA CHARge= 0.000 end - ATOM HD2 TYPE=HA CHARge= 0.000 end - ATOM CE TYPE=CH2E CHARge=-0.157 end - ATOM HE1 TYPE=HA CHARge= 0.250 end - ATOM HE2 TYPE=HA CHARge= 0.250 end - ATOM NZ TYPE=NC2 CHARge=-0.400 end - ATOM HZ1 TYPE=HC CHARge= 0.320 end - ATOM HZ2 TYPE=HC CHARge= 0.320 end - ATOM CM3 TYPE=CH3E CHARge=-0.333 end - ATOM HM31 TYPE=HA CHARge= 0.250 end - ATOM HM32 TYPE=HA CHARge= 0.250 end - ATOM HM33 TYPE=HA CHARge= 0.250 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG BOND CG HG1 BOND CG HG2 - BOND CG CD BOND CD HD1 BOND CD HD2 - BOND CD CE BOND CE HE1 BOND CE HE2 - BOND CE NZ BOND NZ HZ1 BOND NZ HZ2 BOND NZ CM3 - BOND CM3 HM31 BOND CM3 HM32 BOND CM3 HM33 - BOND CA C - BOND C O - - DONO HN N - ACCE O C -end - -!---------------------------------------------------------------------- - -residue MLY ! Dimethyl lysine, added 30-04-2009 A. Bonvin - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CH2E CHARge= 0.000 end - ATOM HG1 TYPE=HA CHARge= 0.000 end - ATOM HG2 TYPE=HA CHARge= 0.000 end - ATOM CD TYPE=CH2E CHARge= 0.000 end - ATOM HD1 TYPE=HA CHARge= 0.000 end - ATOM HD2 TYPE=HA CHARge= 0.000 end - ATOM CE TYPE=CH2E CHARge=-0.154 end - ATOM HE1 TYPE=HA CHARge= 0.250 end - ATOM HE2 TYPE=HA CHARge= 0.250 end - ATOM NZ TYPE=NC3 CHARge=-0.510 end - ATOM HZ1 TYPE=HC CHARge= 0.330 end - ATOM CM2 TYPE=CH3E CHARge=-0.333 end - ATOM HM21 TYPE=HA CHARge= 0.250 end - ATOM HM22 TYPE=HA CHARge= 0.250 end - ATOM HM23 TYPE=HA CHARge= 0.250 end - ATOM CM3 TYPE=CH3E CHARge=-0.333 end - ATOM HM31 TYPE=HA CHARge= 0.250 end - ATOM HM32 TYPE=HA CHARge= 0.250 end - ATOM HM33 TYPE=HA CHARge= 0.250 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG BOND CG HG1 BOND CG HG2 - BOND CG CD BOND CD HD1 BOND CD HD2 - BOND CD CE BOND CE HE1 BOND CE HE2 - BOND CE NZ BOND NZ HZ1 BOND NZ CM2 BOND NZ CM3 - BOND CM2 HM21 BOND CM2 HM22 BOND CM2 HM23 - BOND CM3 HM31 BOND CM3 HM32 BOND CM3 HM33 - BOND CA C - BOND C O - - DONO HN N - ACCE O C -end - -!---------------------------------------------------------------------- - -residue M3L ! trimethyl lysine - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CH2E CHARge= 0.000 end - ATOM HG1 TYPE=HA CHARge= 0.000 end - ATOM HG2 TYPE=HA CHARge= 0.000 end - ATOM CD TYPE=CH2E CHARge= 0.000 end - ATOM HD1 TYPE=HA CHARge= 0.000 end - ATOM HD2 TYPE=HA CHARge= 0.000 end - ATOM CE TYPE=CH2E CHARge=-0.151 end - ATOM HE1 TYPE=HA CHARge= 0.250 end - ATOM HE2 TYPE=HA CHARge= 0.250 end - ATOM NZ TYPE=NC4 CHARge=-0.600 end - ATOM CM1 TYPE=CH3E CHARge=-0.333 end - ATOM HM11 TYPE=HA CHARge= 0.250 end - ATOM HM12 TYPE=HA CHARge= 0.250 end - ATOM HM13 TYPE=HA CHARge= 0.250 end - ATOM CM2 TYPE=CH3E CHARge=-0.333 end - ATOM HM21 TYPE=HA CHARge= 0.250 end - ATOM HM22 TYPE=HA CHARge= 0.250 end - ATOM HM23 TYPE=HA CHARge= 0.250 end - ATOM CM3 TYPE=CH3E CHARge=-0.333 end - ATOM HM31 TYPE=HA CHARge= 0.250 end - ATOM HM32 TYPE=HA CHARge= 0.250 end - ATOM HM33 TYPE=HA CHARge= 0.250 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG BOND CG HG1 BOND CG HG2 - BOND CG CD BOND CD HD1 BOND CD HD2 - BOND CD CE BOND CE HE1 BOND CE HE2 - BOND CE NZ BOND NZ CM1 BOND NZ CM2 BOND NZ CM3 - BOND CM1 HM11 BOND CM1 HM12 BOND CM1 HM13 - BOND CM2 HM21 BOND CM2 HM22 BOND CM2 HM23 - BOND CM3 HM31 BOND CM3 HM32 BOND CM3 HM33 - BOND CA C - BOND C O - -! IMPRoper HA N C CB !chirality CA -! IMPRoper HB1 HB2 CA CG !stereo CB -! IMPRoper HG1 HG2 CB CD !stereo CG -! IMPRoper HD1 HD2 CG CE !stereo CD -! IMPRoper HE1 HE2 CD NZ !stereo CE -! IMPRoper CM1 CM2 CE CM3 !methyl NZ -! IMPRoper HM11 HM12 NZ HM13 !methyl CM1 -! IMPRoper HM21 HM22 NZ HM23 !methyl CM1 -! IMPRoper HM31 HM32 NZ HM33 !methyl CM1 - -! DIHEdral CG CB CA N -! DIHEdral CD CG CB CA -! DIHEdral CE CD CG CB -! DIHEdral NZ CE CD CG -! DIHEdral CM1 NZ CE CD ! UCL stagger NH3 group 12-MAR-00 - - DONO HN N - ACCE O C -end - -!---------------------------------------------------------------------- - -residue MET - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge=-0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CH2E CHARge= 0.235 end - ATOM HG1 TYPE=HA CHARge= 0.000 end - ATOM HG2 TYPE=HA CHARge= 0.000 end - ATOM SD TYPE=SM CHARge=-0.470 end - ATOM CE TYPE=CH3E CHARge= 0.235 end - ATOM HE1 TYPE=HA CHARge= 0.000 end - ATOM HE2 TYPE=HA CHARge= 0.000 end - ATOM HE3 TYPE=HA CHARge= 0.000 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG BOND CG HG1 BOND CG HG2 - BOND CG SD - BOND SD CE BOND CE HE1 BOND CE HE2 BOND CE HE3 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA CG !stereo CB - IMPRoper HG1 HG2 CB SD !stereo CG - IMPRoper HE1 HE2 SD HE3 !methyl CE - - DIHEdral CG CB CA N - DIHEdral SD CG CB CA - DIHEdral CE SD CG CB - DIHEdral HE1 CE SD CG ! UCL methyl stagger 12-MAR-00 - - DONO HN N - ACCE O C -end - -!---------------------------------------------------------------------- - -residue MSE ! SeMET ! added 8-19-2011, ATB - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge=-0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CH2E CHARge= 0.235 end - ATOM HG1 TYPE=HA CHARge= 0.000 end - ATOM HG2 TYPE=HA CHARge= 0.000 end - ATOM SE TYPE=SE CHARge=-0.470 end - ATOM CE TYPE=CH3E CHARge= 0.235 end - ATOM HE1 TYPE=HA CHARge= 0.000 end - ATOM HE2 TYPE=HA CHARge= 0.000 end - ATOM HE3 TYPE=HA CHARge= 0.000 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG BOND CG HG1 BOND CG HG2 - BOND CG SE - BOND SE CE BOND CE HE1 BOND CE HE2 BOND CE HE3 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA CG !stereo CB - IMPRoper HG1 HG2 CB SE !stereo CG - IMPRoper HE1 HE2 SE HE3 !methyl CE - - DIHEdral CG CB CA N - DIHEdral SE CG CB CA - DIHEdral CE SE CG CB - DIHEdral HE1 CE SE CG ! UCL methyl stagger 12-MAR-00 - - DONO HN N - ACCE O C -end - -!---------------------------------------------------------------------- - -residue PHE - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CF CHARge= 0.000 exclude=(CZ) end - ATOM CD1 TYPE=CR1E CHARge= 0.000 exclude=(CE2) end - ATOM HD1 TYPE=HA CHARge= 0.000 end - ATOM CD2 TYPE=CR1E CHARge= 0.000 exclude=(CE1) end - ATOM HD2 TYPE=HA CHARge= 0.000 end - ATOM CE1 TYPE=CR1E CHARge= 0.000 exclude=(CD2) end - ATOM HE1 TYPE=HA CHARge= 0.000 end - ATOM CE2 TYPE=CR1E CHARge= 0.000 exclude=(CD1) end - ATOM HE2 TYPE=HA CHARge= 0.000 end - ATOM CZ TYPE=CR1E CHARge= 0.000 exclude=(CG) end - ATOM HZ TYPE=HA CHARge= 0.000 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG - BOND CG CD1 BOND CD1 HD1 - BOND CG CD2 BOND CD2 HD2 - BOND CD1 CE1 BOND CE1 HE1 - BOND CD2 CE2 BOND CE2 HE2 - BOND CE1 CZ BOND CZ HZ - BOND CE2 CZ - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA CG !stereo CB - -! Hs and CB around the ring - IMPRoper HD2 CD2 CE2 CZ - IMPRoper HE2 CE2 CZ CE1 - IMPRoper HZ CZ CE1 CD1 - IMPRoper HE1 CE1 CD1 CG - IMPRoper HD1 CD1 CG CD2 - IMPRoper CB CG CD2 CE2 - -! around the ring - IMPRoper CG CD1 CE1 CZ - IMPRoper CD1 CE1 CZ CE2 - IMPRoper CE1 CZ CE2 CD2 - IMPRoper CZ CE2 CD2 CG - IMPRoper CE2 CD2 CG CD1 - IMPRoper CD2 CG CD1 CE1 - - DIHEdral CG CB CA N - DIHEdral CD1 CG CB CA - - DONO HN N - ACCE O C -end - -!---------------------------------------------------------------------- - -residue PRO - group - ATOM N TYPE=N CHARge=-0.570 end - ATOM CA TYPE=CH1E CHARge= 0.285 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CH2P CHARge= 0.000 end - ATOM HG1 TYPE=HA CHARge= 0.000 end - ATOM HG2 TYPE=HA CHARge= 0.000 end - ATOM CD TYPE=CH2P CHARge= 0.285 end - ATOM HD1 TYPE=HA CHARge= 0.000 end - ATOM HD2 TYPE=HA CHARge= 0.000 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG BOND CG HG1 BOND CG HG2 - BOND CG CD BOND CD HD1 BOND CD HD2 - BOND CD N - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA CG !stereo CB - IMPRoper HG1 HG2 CB CD !stereo CG - IMPRoper HD1 HD2 CG N !stereo CD - - ACCE O C -end - -!---------------------------------------------------------------------- - -residue HYP ! 4R-hydroxyproline - group - ATOM N TYPE=N CHARge=-0.570 end - ATOM CA TYPE=CH1E CHARge= 0.285 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CH1P CHARge= 0.485 end - ATOM OG1 TYPE=OH1 CHARge=-0.700 end - ATOM HG1 TYPE=H CHARge= 0.500 end - ATOM HG2 TYPE=HA CHARge= 0.000 end - ATOM CD TYPE=CH2P CHARge= 0.000 end - ATOM HD1 TYPE=HA CHARge= 0.000 end - ATOM HD2 TYPE=HA CHARge= 0.000 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG BOND CG OG1 BOND CG HG2 - BOND OG1 HG1 - BOND CG CD BOND CD HD1 BOND CD HD2 - BOND CD N - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA CG !stereo CB - IMPRoper OG1 HG2 CB CD !stereo CG - IMPRoper HD1 HD2 CG N !stereo CD - - ACCE O C -end - -!---------------------------------------------------------------------- - -residue SER - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.265 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM OG TYPE=OH1 CHARge=-0.700 end - ATOM HG TYPE=H CHARge= 0.435 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB OG BOND OG HG - BOND O C - BOND C CA - - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA OG !stereo CB - - DIHEdral OG CB CA N - - DONO HN N - DONO HG OG - ACCE OG " " - ACCE O C -end - -!---------------------------------------------------------------------- - -residue SEP !phosphorylated Serine, AB-2008-11 - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.265 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM OG TYPE=OHP CHARge=-0.625 end - ATOM P TYPE=PP CHARge= 0.520 end - ATOM O1P TYPE=OP1 CHARge=-0.720 end - ATOM O2P TYPE=OP1 CHARge=-0.720 end - ATOM O3P TYPE=OR3 CHARge=-0.720 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB OG BOND OG P - BOND P O1P - BOND P O2P - BOND P O3P - BOND O C - BOND C CA - - ANGLe CB OG P - ANGLe OG P O3P - ANGLe O3P P O1P - ANGLe O3P P O2P - - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA OG !stereo CB - - DIHEdral OG CB CA N - DIHEdral CB OG P O3P - - DONO HN N - DONO HG OG - ACCE OG " " - ACCE O C - ACCE O1P P - ACCE O2P P - ACCE O3P P -end - -!---------------------------------------------------------------------- - -residue PNS !phosphopanthetine Serine, ANGGAL-2016-02 - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.265 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM OG TYPE=OHP CHARge=-0.118 end - ATOM P TYPE=PP CHARge= 0.722 end - ATOM O1P TYPE=OP1 CHARge=-0.364 end - ATOM O2P TYPE=OP1 CHARge=-0.364 end - ATOM O3P TYPE=OR3 CHARge=-0.117 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - ATOM C28 TYPE=CD28 CHARge= 0.070 END - ATOM H28 TYPE=HD28 CHARge=-0.013 END - ATOM H29 TYPE=HD29 CHARge=-0.013 END - ATOM C29 TYPE=CD29 CHARge= 0.087 END - ATOM C30 TYPE=CD30 CHARge= 0.069 END - ATOM H31 TYPE=HD31 CHARge=-0.013 END - ATOM H32 TYPE=HD32 CHARge=-0.012 END - ATOM H30 TYPE=HD30 CHARge=-0.013 END - ATOM C31 TYPE=CD31 CHARge= 0.069 END - ATOM H34 TYPE=HD34 CHARge=-0.013 END - ATOM H35 TYPE=HD35 CHARge=-0.013 END - ATOM H33 TYPE=HD33 CHARge=-0.013 END - ATOM C32 TYPE=CD32 CHARge= 0.088 END - ATOM H36 TYPE=HD36 CHARge=-0.013 END - ATOM O33 TYPE=OD33 CHARge=-0.124 END - ATOM H46 TYPE=HD46 CHARge= 0.019 END - ATOM C34 TYPE=CD34 CHARge= 0.208 END - ATOM O35 TYPE=OD35 CHARge=-0.430 END - ATOM N36 TYPE=ND36 CHARge= 0.070 END - ATOM H48 TYPE=HD48 CHARge=-0.008 END - ATOM C37 TYPE=CD37 CHARge= 0.070 END - ATOM H37 TYPE=HD37 CHARge=-0.012 END - ATOM H38 TYPE=HD38 CHARge=-0.013 END - ATOM C38 TYPE=CD38 CHARge= 0.070 END - ATOM H39 TYPE=HD39 CHARge=-0.013 END - ATOM H4A TYPE=HD4A CHARge=-0.013 END - ATOM C39 TYPE=CD39 CHARge= 0.208 END - ATOM O40 TYPE=OD40 CHARge=-0.431 END - ATOM N41 TYPE=ND41 CHARge= 0.070 END - ATOM H41 TYPE=HD41 CHARge=-0.008 END - ATOM C42 TYPE=CD42 CHARge= 0.070 END - ATOM H42 TYPE=HD42 CHARge=-0.013 END - ATOM H43 TYPE=HD43 CHARge=-0.013 END - ATOM C43 TYPE=CD43 CHARge= 0.070 END - ATOM H44 TYPE=HD44 CHARge=-0.013 END - ATOM H45 TYPE=HD45 CHARge=-0.013 END - ATOM S44 TYPE=SD44 CHARge= 0.031 END - ATOM H47 TYPE=HD47 CHARge=-0.046 END - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB OG BOND OG P - BOND P O1P - BOND P O2P - BOND P O3P - BOND O C - BOND C CA - BOND C28 O3P - BOND C28 H28 - BOND C28 H29 - BOND C29 C28 - BOND C29 C30 - BOND C29 C31 - BOND C29 C32 - BOND C30 H31 - BOND C30 H32 - BOND C30 H30 - BOND C31 H34 - BOND C31 H35 - BOND C31 H33 - BOND C32 H36 - BOND C32 O33 - BOND C32 C34 - BOND O33 H46 - BOND C34 O35 - BOND C34 N36 - BOND N36 H48 - BOND C37 N36 - BOND C37 H37 - BOND C37 H38 - BOND C37 C38 - BOND C38 H39 - BOND C38 H4A - BOND C39 C38 - BOND C39 O40 - BOND C39 N41 - BOND N41 H41 - BOND C42 N41 - BOND C42 H42 - BOND C42 H43 - BOND C42 C43 - BOND C43 H44 - BOND C43 H45 - BOND C43 S44 - BOND S44 H47 - - - ANGLe CB OG P - ANGLe OG P O3P - ANGLe O3P P O1P - ANGLe O3P P O2P - ANGLe P24 O27 C28 - ANGLe O27 C28 H28 - ANGLe O27 C28 H29 - ANGLe O27 C28 C29 - ANGLe H28 C28 H29 - ANGLe H28 C28 C29 - ANGLe H29 C28 C29 - ANGLe C28 C29 C30 - ANGLe C28 C29 C31 - ANGLe C28 C29 C32 - ANGLe C30 C29 C31 - ANGLe C30 C29 C32 - ANGLe C31 C29 C32 - ANGLe C29 C30 H31 - ANGLe C29 C30 H32 - ANGLe C29 C30 H30 - ANGLe H31 C30 H32 - ANGLe H31 C30 H30 - ANGLe H32 C30 H30 - ANGLe C29 C31 H34 - ANGLe C29 C31 H35 - ANGLe C29 C31 H33 - ANGLe H34 C31 H35 - ANGLe H34 C31 H33 - ANGLe H35 C31 H33 - ANGLe C29 C32 H36 - ANGLe C29 C32 O33 - ANGLe C29 C32 C34 - ANGLe H36 C32 O33 - ANGLe H36 C32 C34 - ANGLe O33 C32 C34 - ANGLe C32 O33 H46 - ANGLe C32 C34 O35 - ANGLe C32 C34 N36 - ANGLe O35 C34 N36 - ANGLe C34 N36 H48 - ANGLe C34 N36 C37 - ANGLe H48 N36 C37 - ANGLe N36 C37 H37 - ANGLe N36 C37 H38 - ANGLe N36 C37 C38 - ANGLe H37 C37 H38 - ANGLe H37 C37 C38 - ANGLe H38 C37 C38 - ANGLe C37 C38 H39 - ANGLe C37 C38 H4A - ANGLe C37 C38 C39 - ANGLe H39 C38 H4A - ANGLe H39 C38 C39 - ANGLe H4A C38 C39 - ANGLe C38 C39 O40 - ANGLe C38 C39 N41 - ANGLe O40 C39 N41 - ANGLe C39 N41 H41 - ANGLe C39 N41 C42 - ANGLe H41 N41 C42 - ANGLe N41 C42 H42 - ANGLe N41 C42 H43 - ANGLe N41 C42 C43 - ANGLe H42 C42 H43 - ANGLe H42 C42 C43 - ANGLe H43 C42 C43 - ANGLe C42 C43 H44 - ANGLe C42 C43 H45 - ANGLe C42 C43 S44 - ANGLe H44 C43 H45 - ANGLe H44 C43 S44 - ANGLe H45 C43 S44 - ANGLe C43 S44 H47 - - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA OG !stereo CB - IMPRoper C28 O3P H28 H29 - IMPRoper C29 C28 C30 C31 - IMPRoper C30 C29 H31 H32 - IMPRoper C31 C29 H34 H35 - IMPRoper C32 C29 C34 O33 - IMPRoper C34 C32 O35 N36 - IMPRoper N36 C34 H48 C37 - IMPRoper C37 N36 H37 H38 - IMPRoper C38 C37 H39 H4A - IMPRoper C39 C38 O40 N41 - IMPRoper N41 C39 H41 C42 - IMPRoper C42 N41 H42 H43 - IMPRoper C43 C42 H44 H45 - - DIHEdral OG CB CA N - DIHEdral CB OG P O3P - DIHEdral C28 O27 P24 OG - DIHEdral C29 C28 O27 P24 - DIHEdral C32 C29 C28 O27 - DIHEdral H30 C30 C29 C28 - DIHEdral H33 C31 C29 C28 - DIHEdral C34 C32 C29 C28 - DIHEdral C29 C32 O33 H46 - DIHEdral C29 C32 C34 N36 - DIHEdral C32 C34 N36 C37 - DIHEdral C38 C37 N36 C34 - DIHEdral C39 C38 C37 N36 - DIHEdral C37 C38 C39 N41 - DIHEdral C38 C39 N41 C42 - DIHEdral C43 C42 N41 C39 - DIHEdral S44 C43 C42 N41 - DIHEdral C42 C43 S44 H47 - - DONO HN N - DONO HG OG - ACCE OG " " - ACCE O C - ACCE O1P P - ACCE O2P P -end - - -residue THR - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH1E CHARge= 0.265 end - ATOM HB TYPE=HA CHARge= 0.000 end - ATOM OG1 TYPE=OH1 CHARge=-0.700 end - ATOM HG1 TYPE=H CHARge= 0.435 end - ATOM CG2 TYPE=CH3E CHARge=-0.000 end - ATOM HG21 TYPE=HA CHARge= 0.000 end - ATOM HG22 TYPE=HA CHARge= 0.000 end - ATOM HG23 TYPE=HA CHARge= 0.000 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB - BOND CB OG1 BOND OG1 HG1 - BOND CB CG2 BOND CG2 HG21 BOND CG2 HG22 BOND CG2 HG23 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper HB CA OG1 CG2 !stereo CB - IMPRoper HG21 HG22 CB HG23 !methyl CG2 - - DIHEdral OG1 CB CA N - DIHEdral HG21 CG2 CB CA ! UCL methyl stagger 12-MAR-00 - - DONO HN N - DONO HG1 OG1 - ACCE OG1 " " - ACCE O C -end - -!---------------------------------------------------------------------- - -residue TOP - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH1E CHARge= 0.265 end - ATOM HB TYPE=HA CHARge= 0.000 end - ATOM OG1 TYPE=OHP CHARge=-0.625 end - ATOM P TYPE=PP CHARge= 0.520 end - ATOM O1P TYPE=OP1 CHARge=-0.720 end - ATOM O2P TYPE=OP1 CHARge=-0.720 end - ATOM O3P TYPE=OR3 CHARge=-0.720 end - ATOM CG2 TYPE=CH3E CHARge=-0.000 end - ATOM HG21 TYPE=HA CHARge= 0.000 end - ATOM HG22 TYPE=HA CHARge= 0.000 end - ATOM HG23 TYPE=HA CHARge= 0.000 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB - BOND CB OG1 BOND OG1 P - BOND P O1P - BOND P O2P - BOND P O3P - - BOND CB CG2 BOND CG2 HG21 BOND CG2 HG22 BOND CG2 HG23 - BOND CA C - BOND C O - - ANGLe CB OG P - ANGLe OG P O3P - ANGLe O3P P O1P - ANGLe O3P P O2P - - IMPRoper HA N C CB !chirality CA - IMPRoper HB CA OG1 CG2 !stereo CB - IMPRoper HG21 HG22 CB HG23 !methyl CG2 - - DIHEdral OG1 CB CA N - DIHEdral CB OG1 P O3P - DIHEdral HG21 CG2 CB CA ! UCL methyl stagger 12-MAR-00 - - DONO HN N - DONO HG1 OG1 - ACCE OG1 " " - ACCE O C -end - -!---------------------------------------------------------------------- - -residue TRP - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=C5W CHARge=-0.055 end - ATOM CD1 TYPE=CR1E CHARge= 0.130 end - ATOM HD1 TYPE=HA CHARge= 0.000 end - ATOM CD2 TYPE=CW CHARge=-0.055 exclude=(CH2) end - ATOM NE1 TYPE=NH1 CHARge=-0.570 end - ATOM HE1 TYPE=H CHARge= 0.420 end - ATOM CE2 TYPE=CW CHARge= 0.130 exclude=(CZ3) end - ATOM CE3 TYPE=CR1E CHARge= 0.000 exclude=(CZ2) end - ATOM HE3 TYPE=HA CHARge= 0.000 end - ATOM CZ2 TYPE=CR1W CHARge= 0.000 exclude=(CE3) end - ATOM HZ2 TYPE=HA CHARge= 0.000 end - ATOM CZ3 TYPE=CR1E CHARge= 0.000 exclude=(CE2) end - ATOM HZ3 TYPE=HA CHARge= 0.000 end - ATOM CH2 TYPE=CR1W CHARge= 0.000 exclude=(CD2) end - ATOM HH2 TYPE=HA CHARge= 0.000 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG - BOND CG CD1 BOND CD1 HD1 - BOND CG CD2 - BOND CD1 NE1 BOND NE1 HE1 - BOND NE1 CE2 - BOND CD2 CE2 - BOND CD2 CE3 BOND CE3 HE3 - BOND CE2 CZ2 BOND CZ2 HZ2 - BOND CE3 CZ3 BOND CZ3 HZ3 - BOND CZ2 CH2 BOND CH2 HH2 - BOND CZ3 CH2 - BOND CA C - BOND C O - -! chirality - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA CG !stereo CB - -! around the 6-ring - IMPRoper CD2 CE2 CZ2 CH2 - IMPRoper CE2 CZ2 CH2 CZ3 - IMPRoper CZ2 CH2 CZ3 CE3 - IMPRoper CH2 CZ3 CE3 CD2 - IMPRoper CZ3 CE3 CD2 CE2 - IMPRoper CE3 CD2 CE2 CZ2 - -! link 5-ring to 6-ring - IMPRoper CD1 NE1 CE2 CZ2 - IMPRoper CD1 CG CD2 CE3 - IMPRoper NE1 CE2 CZ2 CH2 - IMPRoper NE1 CE2 CD2 CE3 - IMPRoper CG CD2 CE3 CZ3 - IMPRoper CG CD2 CE2 CZ2 - -! 6-ring hydrogens - IMPRoper HZ2 CZ2 CH2 CZ3 - IMPRoper HH2 CH2 CZ3 CE3 - IMPRoper HZ3 CZ3 CH2 CZ2 - IMPRoper HE3 CE3 CZ3 CH2 - -! 5-ring hydrogens and CB - IMPRoper HE1 NE1 CE2 CD2 - IMPRoper HD1 CD1 NE1 CE2 - IMPRoper CB CG CD2 CE2 - - DIHEdral CG CB CA N - DIHEdral CD1 CG CB CA - - DONO HN N - DONO HE1 NE1 - ACCE O C -end - -residue TYR - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CY CHARge= 0.000 exclude=(CZ) end - ATOM CD1 TYPE=CR1E CHARge= 0.000 exclude=(CE2) end - ATOM HD1 TYPE=HA CHARge= 0.000 end - ATOM CD2 TYPE=CR1E CHARge= 0.000 exclude=(CE1) end - ATOM HD2 TYPE=HA CHARge= 0.000 end - ATOM CE1 TYPE=CR1E CHARge= 0.000 exclude=(CD2) end - ATOM HE1 TYPE=HA CHARge= 0.000 end - ATOM CE2 TYPE=CR1E CHARge= 0.000 exclude=(CD1) end - ATOM HE2 TYPE=HA CHARge= 0.000 end - ATOM CZ TYPE=CY2 CHARge= 0.265 exclude=(CG) end - ATOM OH TYPE=OH1 CHARge=-0.700 end - ATOM HH TYPE=H CHARge= 0.435 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG - BOND CG CD1 BOND CD1 HD1 - BOND CG CD2 BOND CD2 HD2 - BOND CD1 CE1 BOND CE1 HE1 - BOND CD2 CE2 BOND CE2 HE2 - BOND CE1 CZ - BOND CE2 CZ - BOND CZ OH BOND OH HH - BOND CA C - BOND C O - -! chirality - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA CG !stereo CB - -! Hs, OH, and CB around the ring - IMPRoper HD2 CD2 CE2 CZ - IMPRoper HE2 CE2 CZ CE1 - IMPRoper OH CZ CE1 CD1 - IMPRoper HE1 CE1 CD1 CG - IMPRoper HD1 CD1 CG CD2 - IMPRoper CB CG CD2 CE2 - -! around the ring - IMPRoper CG CD1 CE1 CZ - IMPRoper CD1 CE1 CZ CE2 - IMPRoper CE1 CZ CE2 CD2 - IMPRoper CZ CE2 CD2 CG - IMPRoper CE2 CD2 CG CD1 - IMPRoper CD2 CG CD1 CE1 - - DIHEdral CG CB CA N - DIHEdral CD1 CG CB CA - DIHEdral CE2 CZ OH HH ! UCL Added 12-MAR-00 - - DONO HN N - DONO HH OH - ACCE OH " " - ACCE O C -end - -!---------------------------------------------------------------------- - -residue TYP - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CY CHARge= 0.000 exclude=(CZ) end - ATOM CD1 TYPE=CR1E CHARge= 0.000 exclude=(CE2) end - ATOM HD1 TYPE=HA CHARge= 0.000 end - ATOM CD2 TYPE=CR1E CHARge= 0.000 exclude=(CE1) end - ATOM HD2 TYPE=HA CHARge= 0.000 end - ATOM CE1 TYPE=CR1E CHARge= 0.000 exclude=(CD2) end - ATOM HE1 TYPE=HA CHARge= 0.000 end - ATOM CE2 TYPE=CR1E CHARge= 0.000 exclude=(CD1) end - ATOM HE2 TYPE=HA CHARge= 0.000 end - ATOM CZ TYPE=CY2 CHARge= 0.265 exclude=(CG) end - ATOM OH TYPE=OHP CHARge=-0.625 end - ATOM P TYPE=PP CHARge= 0.520 end - ATOM O1P TYPE=OP1 CHARge=-0.720 end - ATOM O2P TYPE=OP1 CHARge=-0.720 end - ATOM O3P TYPE=OR3 CHARge=-0.720 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG - BOND CG CD1 BOND CD1 HD1 - BOND CG CD2 BOND CD2 HD2 - BOND CD1 CE1 BOND CE1 HE1 - BOND CD2 CE2 BOND CE2 HE2 - BOND CE1 CZ - BOND CE2 CZ - BOND CZ OH BOND OH P - BOND P O1P - BOND P O2P - BOND P O3P - BOND CA C - BOND C O - - ANGLe CZ OH P - ANGLe OH P O3P - ANGLe O3P P O1P - ANGLe O3P P O2P - -! chirality - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA CG !stereo CB - -! Hs, OH, and CB around the ring - IMPRoper HD2 CD2 CE2 CZ - IMPRoper HE2 CE2 CZ CE1 - IMPRoper OH CZ CE1 CD1 - IMPRoper HE1 CE1 CD1 CG - IMPRoper HD1 CD1 CG CD2 - IMPRoper CB CG CD2 CE2 - -! around the ring - IMPRoper CG CD1 CE1 CZ - IMPRoper CD1 CE1 CZ CE2 - IMPRoper CE1 CZ CE2 CD2 - IMPRoper CZ CE2 CD2 CG - IMPRoper CE2 CD2 CG CD1 - IMPRoper CD2 CG CD1 CE1 - !IMPRoper OH P O3P O1P ! chirality or flatness IMPRoper -37.36 - - DIHEdral CG CB CA N - DIHEdral CD1 CG CB CA - DIHEdral CE2 CZ OH P - DIHEdral CZ OH P O3P - - DONO HN N - DONO HH OH - ACCE OH " " - ACCE O C - ACCE O1P P - ACCE O2P P - ACCE O3P P - -end - -!---------------------------------------------------------------------- - -residue TYS - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CY CHARge= 0.000 exclude=(CZ) end - ATOM CD1 TYPE=CR1E CHARge= 0.000 exclude=(CE2) end - ATOM HD1 TYPE=HA CHARge= 0.000 end - ATOM CD2 TYPE=CR1E CHARge= 0.000 exclude=(CE1) end - ATOM HD2 TYPE=HA CHARge= 0.000 end - ATOM CE1 TYPE=CR1E CHARge= 0.000 exclude=(CD2) end - ATOM HE1 TYPE=HA CHARge= 0.000 end - ATOM CE2 TYPE=CR1E CHARge= 0.000 exclude=(CD1) end - ATOM HE2 TYPE=HA CHARge= 0.000 end - ATOM CZ TYPE=CY2 CHARge= 0.265 exclude=(CG) end - ATOM OH TYPE=OUF CHARge=-0.625 end - ATOM S TYPE=SUF CHARge= 0.520 end - ATOM O1S TYPE=OUF CHARge=-0.720 end - ATOM O2S TYPE=OUF CHARge=-0.720 end - ATOM O3S TYPE=OUF CHARge=-0.720 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG - BOND CG CD1 BOND CD1 HD1 - BOND CG CD2 BOND CD2 HD2 - BOND CD1 CE1 BOND CE1 HE1 - BOND CD2 CE2 BOND CE2 HE2 - BOND CE1 CZ - BOND CE2 CZ - BOND CZ OH BOND OH S - BOND S O1S - BOND S O2S - BOND S O3S - BOND CA C - BOND C O - - ANGLe CZ OH S - ANGLe OH S O1S - ANGLe OH S O2S - ANGLe OH S O3S - ANGLe O3S S O1S - ANGLe O3S S O2S - ANGLe O2S S O1S - -! chirality - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA CG !stereo CB - -! Hs, OH, and CB around the ring - IMPRoper HD2 CD2 CE2 CZ - IMPRoper HE2 CE2 CZ CE1 - IMPRoper OH CZ CE1 CD1 - IMPRoper HE1 CE1 CD1 CG - IMPRoper HD1 CD1 CG CD2 - IMPRoper CB CG CD2 CE2 - -! around the ring - IMPRoper CG CD1 CE1 CZ - IMPRoper CD1 CE1 CZ CE2 - IMPRoper CE1 CZ CE2 CD2 - IMPRoper CZ CE2 CD2 CG - IMPRoper CE2 CD2 CG CD1 - IMPRoper CD2 CG CD1 CE1 - IMPRoper OH P O3P O1P ! chirality IMPRoper -37.36 - - DIHEdral CG CB CA N - DIHEdral CD1 CG CB CA - DIHEdral CE2 CZ OH S - DIHEdral CZ OH S O3S - - DONO HN N - DONO HH OH - ACCE OH " " - ACCE O C - ACCE O1S S - ACCE O2S S - ACCE O3S S - -end - -!---------------------------------------------------------------------- - -residue PTR - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CY CHARge= 0.000 exclude=(CZ) end - ATOM CD1 TYPE=CR1E CHARge= 0.000 exclude=(CE2) end - ATOM HD1 TYPE=HA CHARge= 0.000 end - ATOM CD2 TYPE=CR1E CHARge= 0.000 exclude=(CE1) end - ATOM HD2 TYPE=HA CHARge= 0.000 end - ATOM CE1 TYPE=CR1E CHARge= 0.000 exclude=(CD2) end - ATOM HE1 TYPE=HA CHARge= 0.000 end - ATOM CE2 TYPE=CR1E CHARge= 0.000 exclude=(CD1) end - ATOM HE2 TYPE=HA CHARge= 0.000 end - ATOM CZ TYPE=CY2 CHARge= 0.265 exclude=(CG) end - ATOM OH TYPE=OHP CHARge=-0.625 end - ATOM P TYPE=PP CHARge= 0.520 end - ATOM O1P TYPE=OP1 CHARge=-0.720 end - ATOM O2P TYPE=OP1 CHARge=-0.720 end - ATOM O3P TYPE=OR3 CHARge=-0.720 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG - BOND CG CD1 BOND CD1 HD1 - BOND CG CD2 BOND CD2 HD2 - BOND CD1 CE1 BOND CE1 HE1 - BOND CD2 CE2 BOND CE2 HE2 - BOND CE1 CZ - BOND CE2 CZ - BOND CZ OH BOND OH P - BOND P O1P - BOND P O2P - BOND P O3P - BOND CA C - BOND C O - - ANGLe CZ OH P - ANGLe OH P O3P - ANGLe O3P P O1P - ANGLe O3P P O2P - -! chirality - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA CG !stereo CB - -! Hs, OH, and CB around the ring - IMPRoper HD2 CD2 CE2 CZ - IMPRoper HE2 CE2 CZ CE1 - IMPRoper OH CZ CE1 CD1 - IMPRoper HE1 CE1 CD1 CG - IMPRoper HD1 CD1 CG CD2 - IMPRoper CB CG CD2 CE2 - -! around the ring - IMPRoper CG CD1 CE1 CZ - IMPRoper CD1 CE1 CZ CE2 - IMPRoper CE1 CZ CE2 CD2 - IMPRoper CZ CE2 CD2 CG - IMPRoper CE2 CD2 CG CD1 - IMPRoper CD2 CG CD1 CE1 - !IMPRoper OH P O3P O1P ! chirality or flatness IMPRoper -37.36 - - DIHEdral CG CB CA N - DIHEdral CD1 CG CB CA - DIHEdral CE2 CZ OH P - DIHEdral CZ OH P O3P - - DONO HN N - DONO HH OH - ACCE OH " " - ACCE O C - ACCE O1P P - ACCE O2P P - ACCE O3P P - -end - -!---------------------------------------------------------------------- - -residue VAL - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH1E CHARge= 0.000 end - ATOM HB TYPE=HA CHARge= 0.000 end - ATOM CG1 TYPE=CH3E CHARge= 0.000 end - ATOM HG11 TYPE=HA CHARge= 0.000 excl = (HG21 HG22 HG23) end - ATOM HG12 TYPE=HA CHARge= 0.000 excl = (HG21 HG22 HG23) end - ATOM HG13 TYPE=HA CHARge= 0.000 excl = (HG21 HG22 HG23) end - ATOM CG2 TYPE=CH3E CHARge=-0.000 end - ATOM HG21 TYPE=HA CHARge= 0.000 excl = (HG11 HG12 HG13) end - ATOM HG22 TYPE=HA CHARge= 0.000 excl = (HG11 HG12 HG13) end - ATOM HG23 TYPE=HA CHARge= 0.000 excl = (HG11 HG12 HG13) end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB - BOND CB CG1 BOND CG1 HG11 BOND CG1 HG12 BOND CG1 HG13 - BOND CB CG2 BOND CG2 HG21 BOND CG2 HG22 BOND CG2 HG23 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper HB CA CG1 CG2 !stereo CB - IMPRoper HG11 HG12 CB HG13 !methyl G1 - IMPRoper HG21 HG22 CB HG23 !methyl G2 - - DIHEdral CG1 CB CA N - DIHEdral HG11 CG1 CB CA ! UCL methyl stagger 12-MAR-00 - DIHEdral HG21 CG2 CB CA ! UCL methyl stagger 12-MAR-00 - - DONO HN N - ACCE O C -end - - -!---------------------------------------------------------------------- - -residue CHX !! ADDED BY MN - group - ATOM N TYPE=NH1 CHARge=-0.360 end - ATOM HN TYPE=H CHARge= 0.260 end - ATOM CA TYPE=CH1E CHARge= 0.000 end - ATOM HA TYPE=HA CHARge= 0.100 end - ATOM CB TYPE=CH2E CHARge=-0.200 end - ATOM HB1 TYPE=HA CHARge= 0.100 end - ATOM HB2 TYPE=HA CHARge= 0.100 end - ATOM CG TYPE=CH1E CHARge=-0.200 end - ATOM HG TYPE=HA CHARge= 0.100 end - ATOM CD1 TYPE=CH2E CHARge=-0.200 end - ATOM HD11 TYPE=HA CHARge= 0.100 end - ATOM HD12 TYPE=HA CHARge= 0.100 end - ATOM CD2 TYPE=CH2E CHARge=-0.200 end - ATOM HD21 TYPE=HA CHARge= 0.100 end - ATOM HD22 TYPE=HA CHARge= 0.100 end - ATOM CE1 TYPE=CH2E CHARge=-0.200 end - ATOM HE11 TYPE=HA CHARge= 0.100 end - ATOM HE12 TYPE=HA CHARge= 0.100 end - ATOM CE2 TYPE=CH2E CHARge=-0.200 end - ATOM HE21 TYPE=HA CHARge= 0.100 end - ATOM HE22 TYPE=HA CHARge= 0.100 end - ATOM CZ TYPE=CH2E CHARge=-0.200 end - ATOM HZ1 TYPE=HA CHARge= 0.100 end - ATOM HZ2 TYPE=HA CHARge= 0.100 end - ATOM C TYPE=C CHARge= 0.480 end - ATOM O TYPE=O CHARge=-0.480 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB1 BOND CB HB2 - BOND CB CG BOND CG CD1 BOND CG CD2 BOND CG HG - BOND CD1 CE1 BOND CD1 HD11 BOND CD1 HD12 - BOND CD2 CE2 BOND CD2 HD21 BOND CD2 HD22 - BOND CE1 CZ BOND CE1 HE11 BOND CE1 HE12 - BOND CE2 CZ BOND CE2 HE21 BOND CE2 HE22 - BOND CZ HZ1 BOND CZ HZ2 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA CG !stereo CB - IMPRoper HG CB CD1 CD2 !stereo CG - IMPRoper HD11 HD12 CG CE1 !stereo CD1 - IMPRoper HD21 HD22 CG CE2 !stereo CD2 - IMPRoper HE11 HE12 CE1 CZ !stereo CE1 - IMPRoper HE11 HE22 CE2 CZ !stereo CE2 - IMPRoper HZ1 HZ2 CE1 CE2 !stereo CZ - - DIHEdral CG CB CA N - DIHEdral CD1 CG CB CA - - DONO HN N - ACCE O C -end - - -!---------------------------------------------------------------------- - -residue ACE - group - ATOM CA TYPE=CH3E CHARge= 0.000 end - ATOM HA1 TYPE=HA CHARge= 0.000 end - ATOM HA2 TYPE=HA CHARge= 0.000 end - ATOM HA3 TYPE=HA CHARge= 0.000 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND C CA BOND CA HA1 BOND CA HA2 BOND CA HA3 - BOND C O - - IMPRoper HA1 HA2 C HA3 !methyl CA - - ACCE O C -end - -!---------------------------------------------------------------------- - -residue CTN ! C-terminal for all, CONH2 at end "* - CTN" - group - ATOM N TYPE=NH2 CHARge=-0.520 end - ATOM H1 TYPE=H CHARge= 0.260 end - ATOM H2 TYPE=H CHARge= 0.260 end - - BOND N H1 - BOND N H2 - - DONO H1 N - DONO H2 N - -end - -!---------------------------------------------------------------------- - -residue NME ! C-terminal N-Methyl ! Added by M. Reau - group - ATOM HA3 TYPE=HA CHARge= 0.000 end - ATOM CA TYPE=CH3E CHARge= 0.200 end - ATOM HA1 TYPE=HA CHARge= 0.000 end - ATOM HA2 TYPE=HA CHARge= 0.000 end - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - - BOND HA3 CA - BOND CA HA1 - BOND CA HA2 - BOND CA N - BOND N HN - - DONO HN N - - IMPRoper HA1 HA2 N HA3 !methyl CA - -end - - -!---------------------------------------------------------------------- - -residue DUM - group - ATOM DUM TYPE=DD CHARge= 0.000 end - ATOM MAP TYPE=DD CHARge= 0.000 end -end - -!---------------------------------------------------------------------- - -residue DDZ ! THR with CH3 replaced by OH - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH1E CHARge= 0.330 end - ATOM HB TYPE=HA CHARge= 0.000 end - ATOM OG1 TYPE=OH1 CHARge=-0.600 end - ATOM HG1 TYPE=H CHARge= 0.435 end - ATOM OG2 TYPE=OH1 CHARge=-0.600 end - ATOM HG2 TYPE=H CHARge= 0.435 end - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA BOND CA HA - BOND CA CB BOND CB HB - BOND CB OG1 BOND OG1 HG1 - BOND CB OG2 BOND OG2 HG2 - BOND CA C - BOND C O - - IMPRoper HA N C CB !chirality CA - - DIHEdral OG1 CB CA N - - DONO HN N - DONO HG1 OG1 - ACCE OG1 " " - DONO HG2 OG2 - ACCE OG2 " " - ACCE O C -end - -!---------------------------------------------------------------------- - -RESIdue QSR ! Added by Rodrigo Honorato / Alexandre Bonvin 06/01/2021 - - group - ATOM N TYPE=NH1 CHARge=-0.570 end - ATOM HN TYPE=H CHARge= 0.370 end - ATOM CA TYPE=CH1E CHARge= 0.200 end - ATOM HA TYPE=HA CHARge= 0.000 end - ATOM CB TYPE=CH2E CHARge= 0.000 end - ATOM HB1 TYPE=HA CHARge= 0.000 end - ATOM HB2 TYPE=HA CHARge= 0.000 end - ATOM CG TYPE=CH2E CHARge= 0.000 end - ATOM HG1 TYPE=HA CHARge= 0.000 end - ATOM HG2 TYPE=HA CHARge= 0.000 end - ATOM CD TYPE=C CHARge= 0.500 end - ATOM OE1 TYPE=O CHARge=-0.500 end - ATOM NE2 TYPE=NH1 CHARge=-0.570 end - ATOM HE2 TYPE=H CHARge= 0.370 end - ATOM CSA TYPE=CH2E CHARge= 0.200 end - ATOM HSA1 TYPE=HA CHARge= 0.000 end - ATOM HSA2 TYPE=HA CHARge= 0.000 end - ATOM CSB TYPE=CH2E CHARge= 0.000 end - ATOM HSB1 TYPE=HA CHARge= 0.000 end - ATOM HSB2 TYPE=HA CHARge= 0.000 end - ! serotonin - ATOM HSE1 TYPE=H CHARge= 0.420 end - ATOM NSE1 TYPE=NH1 CHARge=-0.570 end - ATOM CSD1 TYPE=CR1E CHARge= 0.130 end - ATOM HSD1 TYPE=HA CHARge= 0.000 end - ATOM CSG TYPE=C5W CHARge=-0.055 end - ATOM CSD2 TYPE=CW CHARge=-0.055 exclude=(CSH2) end - ATOM CSE2 TYPE=CW CHARge= 0.130 exclude=(CSZ3) end - ATOM CSE3 TYPE=CR1E CHARge= 0.000 exclude=(CSZ2) end - ATOM HSE3 TYPE=HA CHARge= 0.000 end - ATOM CSZ3 TYPE=CY2 CHARge= 0.265 exclude=(CSE2) end - ATOM OSZ3 TYPE=OH1 CHARge=-0.700 end - ATOM HSZ3 TYPE=H CHARge= 0.435 end - ATOM CSH2 TYPE=CR1W CHARge= 0.000 exclude=(CSE2) end - ATOM HSH2 TYPE=HA CHARge= 0.000 end - ATOM CSZ2 TYPE=CR1W CHARge= 0.000 exclude=(CSE3) end - ATOM HSZ2 TYPE=HA CHARge= 0.000 end - ! - ATOM C TYPE=C CHARge= 0.500 end - ATOM O TYPE=O CHARge=-0.500 end - - BOND N HN - BOND N CA - BOND CA C BOND CA HA - BOND CA CB - BOND CB CG BOND CB HB1 BOND CB HB2 - BOND CG CD BOND CG HG1 BOND CG HG2 - BOND CD OE1 BOND CD NE2 - BOND NE2 CSA BOND NE2 HE2 - BOND CSA CSB BOND CSA HSA1 BOND CSA HSA2 - BOND CSB CSG BOND CSB HSB1 BOND CSB HSB2 - BOND CSG CSD2 BOND CSG CSD1 - BOND CSD2 CSE2 BOND CSD2 CSE3 - BOND CSE2 NSE1 BOND CSE2 CSZ2 - BOND CSZ2 CSH2 BOND CSZ2 HSZ2 - BOND CSH2 CSZ3 BOND CSH2 HSH2 - BOND CSZ3 CSE3 BOND CSZ3 OSZ3 BOND OSZ3 HSZ3 - BOND CSE3 HSE3 - BOND NSE1 CSD1 BOND NSE1 HSE1 - BOND CSD1 HSD1 - BOND C O - - ANGLe HSE1 NSE1 CSD1 - ANGLe HSE1 NSE1 CSE2 - ANGLe CSD1 NSE1 CSE2 - ANGLe NSE1 CSD1 HSD1 - ANGLe NSE1 CSD1 CSG - ANGLe HSD1 CSD1 CSG - ANGLe CSD1 CSG CSB - ANGLe CSD1 CSG CSD2 - ANGLe CSB CSG CSD2 - ANGLe CSG CSB HSB2 - ANGLe CSG CSB HSB1 - ANGLe CSG CSB CSA - ANGLe HSB2 CSB HSB1 - ANGLe HSB2 CSB CSA - ANGLe HSB1 CSB CSA - ANGLe CSB CSA HSA2 - ANGLe CSB CSA HSA1 - ANGLe CSB CSA NE2 - ANGLe HSA2 CSA HSA1 - ANGLe HSA2 CSA NE2 - ANGLe HSA1 CSA NE2 - ANGLe CSA NE2 HE2 - ANGLe CSG CSD2 CSE3 - ANGLe CSG CSD2 CSE2 - ANGLe CSE3 CSD2 CSE2 - ANGLe CSD2 CSE3 HSE3 - ANGLe CSD2 CSE3 CSZ3 - ANGLe HSE3 CSE3 CSZ3 - ANGLe CSE3 CSZ3 OSZ3 - ANGLe CSE3 CSZ3 CSH2 - ANGLe OSZ3 CSZ3 CSH2 - ANGLe CSZ3 OSZ3 HO1 - ANGLe CSZ3 CSH2 HSH2 - ANGLe CSZ3 CSH2 CSZ2 - ANGLe HSH2 CSH2 CSZ2 - ANGLe CSH2 CSZ2 HSZ2 - ANGLe CSH2 CSZ2 CSE2 - ANGLe HSZ2 CSZ2 CSE2 - ANGLe NSE1 CSE2 CSD2 - ANGLe NSE1 CSE2 CSZ2 - ANGLe CSD2 CSE2 CSZ2 - - ! around the 6-ring - IMPRoper CSD2 CSE2 CSZ2 CSH2 - IMPRoper CSE2 CSZ2 CSH2 CSZ3 - IMPRoper CSZ2 CSH2 CSZ3 CSE3 - IMPRoper CSH2 CSZ3 CSE3 CSD2 - IMPRoper CSZ3 CSE3 CSD2 CSE2 - IMPRoper CSE3 CSD2 CSE2 CSZ2 - - ! link 5-ring to 6-ring - IMPRoper CSD1 NSE1 CSE2 CSZ2 - IMPRoper CSD1 CSG CSD2 CSE3 - IMPRoper NSE1 CSE2 CSZ2 CSH2 - IMPRoper NSE1 CSE2 CSD2 CSE3 - IMPRoper CSG CSD2 CSE3 CSZ3 - IMPRoper CSG CSD2 CSE2 CSZ2 - - ! 6-ring hydrogens - IMPRoper HSZ2 CSZ2 CSH2 CSZ3 - IMPRoper HSH2 CSH2 CSZ3 CSE3 - IMPRoper OSZ3 CSZ3 CSH2 CSZ2 - IMPRoper HSE3 CSE3 CSZ3 CSH2 - - ! 5-ring hydrogens and CB - IMPRoper HSE1 NSE1 CSE2 CSD2 - IMPRoper HSD1 CSD1 NSE1 CSE2 - IMPRoper CSB CSG CSD2 CSE2 - - ! planarity of side-chain CO-N BOND - IMPRoper CD CG OE1 NE2 ! planar -C - IMPRoper NE2 CD CSA HE2 ! planar +N - IMPRoper CG CD NE2 HE2 ! ANGLe across peptide plane - IMPRoper CG CD NE2 CSA ! ANGLe across peptide plane - - ! - IMPRoper HA N C CB !chirality CA - IMPRoper HB1 HB2 CA CG !stereo CB - IMPRoper HG2 HG1 CB CD !stereo CG - IMPRoper HSA1 HSA2 NE2 CSB !stereo CSA - IMPRoper HSB1 HSB2 CSA CSG !stereo CSB - - DIHEdral CSB CSA NE2 HE2 - DIHEdral CSG CSB CSA NE2 - DIHEdral CSD2 CSG CSB CSA - DIHEdral CSH2 CSZ3 OSZ3 HSZ3 - DIHEdral CG CB CA N - DIHEdral CD CG CB CA - DIHEdral OE1 CD CG CB - - DONO HN N - DONO HE2 NE2 - DONO HSE1 NSE1 - DONO HSZ3 OSZ3 - ACCE OSZ3 CSZ3 - ACCE OE1 CD - ACCE O C - - END - -!---------------------------------------------------------------------- - -presidue NTER ! patch as "NTER - *" to any except PRO - group - modify ATOM +N TYPE=NH3 CHARge=-0.300 end - delete ATOM +HN end - add ATOM +HT1 TYPE=HC CHARge= 0.330 end - add ATOM +HT2 TYPE=HC CHARge= 0.330 end - add ATOM +HT3 TYPE=HC CHARge= 0.330 end - modify ATOM +CA CHARge= 0.310 end - - add BOND +HT1 +N - add BOND +HT2 +N - add BOND +HT3 +N - - add ANGLe +HT1 +N +HT2 - add ANGLe +HT2 +N +HT3 - add ANGLe +HT2 +N +CA - add ANGLe +HT1 +N +HT3 - add ANGLe +HT1 +N +CA - add ANGLe +HT3 +N +CA - add IMPRoper +HT1 +HT2 +CA +HT3 !methyl N ??? - - add DIHEdral +C +CA +N +HT1 ! UCL (12-MAR-00) - - ADD DONOr +HT1 +N - ADD DONOr +HT2 +N - ADD DONOr +HT3 +N -end - -!---------------------------------------------------------------------- - -presidue PROP ! N-terminal for PRO: "PROP - PRO" -! the CHARges are guessed from making the residue have CHARge +1 -! and keeping the same CHARge on N as in NTER (Michael Nilges) - modify ATOM +CD CHARge= 0.320 end - modify ATOM +CA CHARge= 0.320 end - modify ATOM +N TYPE=NH3 CHARge=-0.300 end - add ATOM +HT1 TYPE=HC CHARge= 0.330 end - add ATOM +HT2 TYPE=HC CHARge= 0.330 end - - add BOND +HT1 +N - add BOND +HT2 +N - - add ANGLe +HT1 +N +HT2 - add ANGLe +HT2 +N +CA - add ANGLe +HT1 +N +CD - add ANGLe +HT1 +N +CA - add ANGLe +CD +N +HT2 - add IMPRoper +HT1 +HT2 +CA +CD !stereo N - - ADD DONOr +HT1 +N - ADD DONOr +HT2 +N -end - -!---------------------------------------------------------------------- - -presidue CTER ! C-terminal for all amino acids "* - CTER" -! CHARge on -C changed from 0.700 to make group -1, Michael Nilges - group - modify ATOM -CA CHARge= 0.100 end - modify ATOM -C CHARge= 0.700 end - modify ATOM -O TYPE=OC CHARge=-0.800 end - add ATOM -OXT TYPE=OC CHARge=-0.800 end - - add BOND -C -OXT - - add ANGLe -CA -C -OXT - add ANGLe -O -C -OXT - - add IMPRoper -C -CA -OXT -O - - add DIHEdral -N -CA -C -O ! UCL (12-MAR-00) - - ADD ACCEptor -OXT -C -end - -!---------------------------------------------------------------------- - -presidue PCTN ! peptide BOND patch for explitic C-terminal CTN residue - add BOND -C +N - - add ANGLe -CA -C +N - add ANGLe -O -C +N - add ANGLe -C +N +H1 - add ANGLe -C +N +H2 - - add IMPRoper -C -CA +N -O ! planar -C - add IMPRoper +N -C +H1 +H2 ! planar +N - add IMPRoper -CA -C +N +H1 ! ANGLe across peptide plane - - ADD DONOR -H1 -NT - ADD DONOR -H2 -NT -end - -!---------------------------------------------------------------------- - -presidue CTN ! C-terminal for all, CONH2 at end "* - CTN" -! CHARges not consistent with rest, Michael Nilges - group - modify ATOM -C CHARge= 0.48 end - modify ATOM -O CHARge=-0.48 end - add ATOM -NT TYPE=NH2 CHARge=-0.52 end - add ATOM -H1 TYPE=H CHARge= 0.26 end - add ATOM -H2 TYPE=H CHARge= 0.26 end - - add BOND -C -NT - add BOND -NT -H1 - add BOND -NT -H2 - - add ANGLe -CA -C -NT - add ANGLe -O -C -NT - add ANGLe -CA -C -O - add ANGLe -C -NT -H1 - add ANGLe -C -NT -H2 - add ANGLe -H1 -NT -H2 - - add IMPRoper -C -CA -NT -O - add IMPRoper -C -NT -O -H1 - add IMPRoper -NT -H1 -H2 -C - - add DIHEdral -N -CA -C -NT ! UCL (12-MAR-00) - - ADD DONOR -H1 -NT - ADD DONOR -H2 -NT -end - -!---------------------------------------------------------------------- - - -presidue PEPT ! PEPTide BOND link, for all except the *(-) - (+)PRO link - ! "*(-) - PEPT - (+)*: - add BOND -C +N - - add ANGLe -CA -C +N - add ANGLe -O -C +N - add ANGLe -C +N +CA - add ANGLe -C +N +HN - - add IMPRoper -C -CA +N -O ! planar -C - add IMPRoper +N -C +CA +HN ! planar +N - add IMPRoper -CA -C +N +CA ! ANGLe across peptide plane - -! phi/psi related topology UCL 05-JUL-01 - - add DIHEdral -C +N +CA +C mult 6 - add DIHEdral -C +N +CA +CB mult 6 - add DIHEdral -CB -CA -C +N mult 6 - add DIHEdral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 -end - -!---------------------------------------------------------------------- - -presidue DPEP ! delete PEPTide BOND link, for all except the *(-) - (+)PRO link - ! "*(-) - PEPT - (+)*:, ATB 07/10/10 - ! This will also work for peptide links involving GLY except that - ! harmless error messages will be produced about not finding certain DIHEdrals. - delete BOND -C +N - - delete ANGLe -CA -C +N - delete ANGLe -O -C +N - delete ANGLe -C +N +CA - delete ANGLe -C +N +HN - - delete IMPRoper -C -CA +N -O ! planar -C - delete IMPRoper +N -C +CA +HN ! planar +N - delete IMPRoper -CA -C +N +CA ! ANGLe across peptide plane - -! phi/psi related topology UCL 05-JUL-01 - - delete DIHEdral -C +N +CA +C mult 6 - delete DIHEdral -C +N +CA +CB mult 6 - delete DIHEdral -CB -CA -C +N mult 6 - delete DIHEdral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 -end - -!---------------------------------------------------------------------- - -presidue PEPP ! for ...*(-) - (+)PRO link, same as PEPT except - ! replacement H by CD and IMPRoper +N +CA +CD -C - add BOND -C +N - - add ANGLe -CA -C +N - add ANGLe -O -C +N - add ANGLe -C +N +CA - add ANGLe -C +N +CD - -! ADD DIHEdral -C +N +CA +C ! taken out since related to phi MN 18-MAR-02 -! ADD DIHEdral -N -CA -C +N ! taken out since equivalent below MN 18-MAR-02 -! ADD DIHEdral -CA -C +N +CA ! taken out since IMPRoper below MN 18-MAR-02 - - add IMPRoper -C -CA +N -O ! planar -C - add IMPRoper +N -C +CA +CD ! planar +N - add IMPRoper -CA -C +N +CA ! ANGLe across peptide plane - -! psi related topology N.B. phi is fixed by ring BONDing 05-JUL-01 - - add DIHEdral -CB -CA -C +N mult 6 - add DIHEdral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 -end - -!---------------------------------------------------------------------- - -presidue DPPP ! delete peptide BOND link for ...*(-) - (+)PRO link, same as PEPT except - ! replacement H by CD and IMPRoper +N +CA +CD -C, ATB 07/10/10 - ! This will also work for peptide links involving GLY except that - ! harmless error messages will be produced about not finding certain DIHEdrals. - delete BOND -C +N - - delete ANGLe -CA -C +N - delete ANGLe -O -C +N - delete ANGLe -C +N +CA - delete ANGLe -C +N +CD - -! DELETE DIHEdral -C +N +CA +C ! taken out since related to phi MN 18-MAR-02 -! DELETE DIHEdral -N -CA -C +N ! taken out since equivalent below MN 18-MAR-02 -! DELETE DIHEdral -CA -C +N +CA ! taken out since IMPRoper below MN 18-MAR-02 - - delete IMPRoper -C -CA +N -O ! planar -C - delete IMPRoper +N -C +CA +CD ! planar +N - delete IMPRoper -CA -C +N +CA ! ANGLe across peptide plane - -! psi related topology N.B. phi is fixed by ring BONDing 05-JUL-01 - - delete DIHEdral -CB -CA -C +N mult 6 - delete DIHEdral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 -end - -!---------------------------------------------------------------------- - -presidue PPGP ! for GLY(-) - (+)PRO link, same as PEPT except - ! replacement H by CD and IMPRoper +N +CA +CD -C - add BOND -C +N - - add ANGLe -CA -C +N - add ANGLe -O -C +N - add ANGLe -C +N +CA - add ANGLe -C +N +CD - -! ADD DIHEdral -C +N +CA +C ! taken out since related to phi MN 18-MAR-02 -! ADD DIHEdral -N -CA -C +N ! taken out since equivalent below MN 18-MAR-02 -! ADD DIHEdral -CA -C +N +CA ! taken out since IMPRoper below MN 18-MAR-02 - - add IMPRoper -C -CA +N -O ! planar -C - add IMPRoper +N -C +CA +CD ! planar +N - add IMPRoper -CA -C +N +CA ! ANGLe across peptide plane - -end - -!---------------------------------------------------------------------- - -PRESidue PPGG { for GLY (-) - (+) GLY LINK } - - add BOND -C +N - - add ANGLe -CA -C +N - add ANGLe -O -C +N - add ANGLe -C +N +CA - add ANGLe -C +N +HN - - add IMPRoper -C -CA +N -O ! planar -C - add IMPRoper +N -C +CA +HN ! planar +N - add IMPRoper -CA -C +N +CA ! ANGLe across peptide plane - -! phi/psi related topology UCL 05-JUL-01 - - add DIHEdral -C +N +CA +C mult 6 -end - -!---------------------------------------------------------------------- - -PRESidue PPG1 { for ...*(-) - (+) GLY LINK } - - add BOND -C +N - - add ANGLe -CA -C +N - add ANGLe -O -C +N - add ANGLe -C +N +CA - add ANGLe -C +N +HN - - add IMPRoper -C -CA +N -O ! planar -C - add IMPRoper +N -C +CA +HN ! planar +N - add IMPRoper -CA -C +N +CA ! ANGLe across peptide plane - -! phi/psi related topology UCL 05-JUL-01 - - add DIHEdral -C +N +CA +C mult 6 - add DIHEdral -CB -CA -C +N mult 6 - add DIHEdral -CB -CA -C -O mult 6 ! corrected from +O 16-Sept-02 - -end - -!---------------------------------------------------------------------- - -PRESidue PPG2 { for ... GLY(-) - (+) * LINK } - add BOND -C +N - - add ANGLe -CA -C +N - add ANGLe -O -C +N - add ANGLe -C +N +CA - add ANGLe -C +N +HN - - add IMPRoper -C -CA +N -O ! planar -C - add IMPRoper +N -C +CA +HN ! planar +N - add IMPRoper -CA -C +N +CA ! ANGLe across peptide plane - -! phi/psi related topology UCL 05-JUL-01 - - add DIHEdral -C +N +CA +C mult 6 - add DIHEdral -C +N +CA +CB mult 6 -end - -!---------------------------------------------------------------------- - -presidue DISU ! disulfide bridge ...CYS - DISU - CYS... - group - delete ATOM 1HG end - modify ATOM 1CB CHARge= 0.300 end - MODIfy ATOM 1SG TYPE=S CHARge=-0.300 end - group - delete ATOM 2HG end - modify ATOM 2CB CHARge= 0.300 end - MODIfy ATOM 2SG TYPE=S CHARge=-0.300 end - - add BOND 1SG 2SG - - add ANGLe 1CB 1SG 2SG - add ANGLe 1SG 2SG 2CB - - add DIHEdral 1CB 1SG 2SG 2CB mult 6 ! UCL modified 12-MAR-00 & 07-JUL-01 -end - -!---------------------------------------------------------------------- - -presidue DISN ! disulfide bridge ...CYS - DISU - CYS... - ! w/o the actual BOND - group - delete ATOM 1HG end - modify ATOM 1CB CHARge= 0.300 end - MODIfy ATOM 1SG TYPE=S CHARge=-0.300 end - group - delete ATOM 2HG end - modify ATOM 2CB CHARge= 0.300 end - MODIfy ATOM 2SG TYPE=S CHARge=-0.300 end -end - -!---------------------------------------------------------------------- - -presidue CYNH ! deprotonated CYS - - group - delete ATOM 1HG end - modify ATOM 1CB CHARge= 0.000 end - MODIfy ATOM 1SG TYPE=S CHARge=-0.500 end -end - -!---------------------------------------------------------------------- - -presidue LTOD ! change from L to D amino acid - delete IMPRoper HA N C CB - add IMPRoper HA C N CB -end - -!---------------------------------------------------------------------- - -presidue DTOL ! change from L to D amino acid - delete IMPRoper HA C N CB - add IMPRoper HA N C CB -end - -!---------------------------------------------------------------------- - -presidue CISP ! change from trans to cis peptide BOND - modify ATOM C TYPE=CCIS end -end - -!---------------------------------------------------------------------- - -presidue CIPP ! change from trans to cis peptide BOND. not necessary to have separate patch - modify ATOM C TYPE=CCIS end -end - -!-------------------------------------------------------------------------- - -PRESidue HISE ! Patch to change doubly protonated HIS to singly protonated histidine (HE2) - ! has to be patched as REFErence=NIL= - DELETE DONOR ND1 HD1 - MODIFY ATOM CB TYPE=CH2E CHARge= 0.000 END - MODIFY ATOM CG TYPE=C5 CHARge= 0.130 END !# - MODIFY ATOM ND1 TYPE=NR CHARge=-0.490 END !# - MODIFY ATOM CE1 TYPE=CRH CHARge= 0.410 END !# - MODIFY ATOM CD2 TYPE=CR1E CHARge= 0.100 END - MODIFY ATOM NE2 TYPE=NH1 CHARge=-0.570 END !# - MODIFY ATOM HE2 TYPE=H CHARge= 0.420 END !# - DELETE ATOM HD1 END - - ADD ACCEPTOR ND1 " " -END {HISE} - -!-------------------------------------------------------------------------- - -PRES HISD ! Patch to change doubly protonated HIS to singly protonated histidine (HD1) - ! has to be patched as REFErence=NIL= - DELETE DONOR HE2 NE2 - MODIFY ATOM CB TYPE=CH2E CHARge= 0.000 END - MODIFY ATOM CG TYPE=C5 CHARge= 0.130 END !# - MODIFY ATOM ND1 TYPE=NH1 CHARge=-0.570 END !# - MODIFY ATOM HD1 TYPE=H CHARge= 0.420 END !# - MODIFY ATOM CD2 TYPE=CR1E CHARge= 0.100 END !# - MODIFY ATOM NE2 TYPE=NR CHARge=-0.490 END !# - MODIFY ATOM CE1 TYPE=CRH CHARge= 0.410 END !# - DELETE ATOM HE2 END - - ADD ACCEPTOR NE2 " " - -END {HISD} - -!---------------------------------------------------------------------- - -PRESidue DCA2 ! Patch to add a single BOND from an ASP COO- group to a calcium ion - - ADD BOND 1OD1 2CA+2 - -END - -!---------------------------------------------------------------------- - -PRESidue ECA2 ! Patch to add a single BOND from a GLU COO- group to a calcium ion - - ADD BOND 1OE1 2CA+2 - -END - -!---------------------------------------------------------------------- - -PRESidue SEF1 ! Patch for iron-sulphur cluster - - ADD BOND 1FE1 2SG - ADD ANGLe 1SF1 1FE1 2SG - ADD ANGLe 1SF2 1FE1 2SG - ADD ANGLe 1FE1 2SG 2CB - -END - -!---------------------------------------------------------------------- - -PRESidue SEF2 ! Patch for iron-sulphur cluster - - ADD BOND 1FE2 2SG - ADD ANGLe 1SF1 1FE2 2SG - ADD ANGLe 1SF2 1FE2 2SG - ADD ANGLe 1FE2 2SG 2CB - -END - -!---------------------------------------------------------------------- - -PRESidue CLYS ! patch for isoPEPTide BOND link between the Cter and a Lys side-chain - - group - delete ATOM 1OXT end - modify ATOM 1O TYPE=O CHARge=-0.48 end - modify ATOM 1C TYPE=C CHARge= 0.48 end - group - delete ATOM 2HZ2 end - delete ATOM 2HZ3 end - modify ATOM 2NZ TYPE=NH1 CHARge=-0.36 end - modify ATOM 2HZ1 TYPE=H CHARge= 0.26 end - modify ATOM 2CE CHARge=-0.20 end - modify ATOM 2HE1 CHARge= 0.10 end - modify ATOM 2HE2 CHARge= 0.10 end - - add BOND 1C 2NZ - - add ANGLe 1CA 1C 2NZ - add ANGLe 1O 1C 2NZ - add ANGLe 1C 2NZ 2CE - add ANGLe 1C 2NZ 2HZ1 - - add IMPRoper 1C 1CA 2NZ 1O ! planar -C - add IMPRoper 2NZ 1C 2CE 2HZ1 ! planar +N - add IMPRoper 1CA 1C 2NZ 2CE ! ANGLe across peptide plane - -end - -!---------------------------------------------------------------------- - -presidue ACCY ! patch for connecting an acetylated Nter to a CYS SG - group - delete ATOM 1HA3 end - MODIfy ATOM 1CA TYPE=CH2E CHARge=0.235 end - group - delete ATOM 2HG end - modify ATOM 2CB CHARge= 0.235 end - MODIfy ATOM 2SG TYPE=SM CHARge=-0.470 end - - add BOND 1CA 2SG - - add ANGLe 1C 1CA 2SG - add ANGLe 1CA 2SG 2CB - add ANGLe 1HA1 1CA 2SG - add ANGLe 1HA2 1CA 2SG - add ANGLe 1HA2 1CA 1HA1 - - IMPRoper 1HA1 1HA2 1CA 2SG - - add DIHEdral 1C 1CA 2SG 2CB - add DIHEdral 1CA 2SG 2CB 2CA -end - - - -set message=$old_message echo=$old_echo end diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/protein_break.top b/src/haddock/modules/topology/topoaa/cns/toppar/protein_break.top deleted file mode 100644 index 0f9d45cec..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/protein_break.top +++ /dev/null @@ -1,58 +0,0 @@ -remarks file toppar/protein_break.top -remarks patches to remove peptide linkages - -! Paul Adams 28th June 1999 -! Yale University - -set echo=false end - -! checkversion 1.1 - -PRESidue DPEP { delete PEPTide bond link, for all - amino acids ...*(-) (+)*... - \ PEPT / - - except the *(-) - (+)PRO link } - - DELEte BOND -C +N - - DELEte ANGLE -CA -C +N - DELEte ANGLE -O -C +N - DELEte ANGLE -C +N +CA - DELEte ANGLE -C +N +H - - DELEte DIHEdral -C +N +CA +C - DELEte DIHEdral -N -CA -C +N - DELEte DIHEdral -CA -C +N +CA - - DELEte IMPRoper -C -CA +N -O - DELEte IMPRoper +N -C +CA +H - -END {DPEP} - -!---------------------------------------------------------------------- - -PRESidue DPPP { for ...*(-) - (+)PRO link deletion - same as DPEP except replacement H by CD - and improper +N +CA +CD -C } - - DELEte BOND -C +N - - DELEte ANGLE -CA -C +N - DELEte ANGLE -O -C +N - DELEte ANGLE -C +N +CA - DELEte ANGLE -C +N +CD - - DELEte DIHEdral -C +N +CA +C - DELEte DIHEdral -N -CA -C +N - DELEte DIHEdral -CA -C +N +CA - - DELEte IMPRoper -C -CA +N -O - DELEte IMPRoper +N +CA +CD -C - -END {DPPP} - -!------------------------------------------------------------------ - -set echo=true end - diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/scatter.lib b/src/haddock/modules/topology/topoaa/cns/toppar/scatter.lib deleted file mode 100644 index 803a813e0..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/scatter.lib +++ /dev/null @@ -1,490 +0,0 @@ -! file libraries/xray/scatter.lib -! Atomic scattering factors without anomalous contribution -! Library for CNS - -! Authors: Paul Adams, Joe Jaeger, and Axel T. Brunger - -!BEWARE: -!(1) element Cf (Californium) has to be referred to as Cff -!(2) element Sm (Samarium) has to be referred to as Smm -!(3) element Np (Neptunium) has to be referred to as Npp -!(3) types of elements with ionic state (i.e., +/-) specifications have -! to be put in double quotes in selection statements. - -set message ? end -evaluate ($message_old_sclib=$result) -set echo ? end -evaluate ($echo_old_sclib=$result) -set echo=off message=off end - - checkversion 1.3 - - -SCATter ( chemical H* and not ( - chemical "He" or chemical "HE" or - chemical "Ho" or chemical "HO" or - chemical "Ho+3" or chemical "HO+3" or - chemical "Hf" or chemical "HF" or - chemical "Hf+4" or chemical "HF+4" or - chemical "Hg" or chemical "HG" or - chemical "Hg+1" or chemical "HG+1" or - chemical "Hg+2" or chemical "HG+2" )) - 0.489918 20.6593 0.262003 7.74039 0.196767 49.5519 0.049879 2.20159 0.001305 -SCATter ( chemical "He" or chemical "HE" ) - 0.8734 9.1037 0.6309 3.3568 0.3112 22.9276 0.178 0.9821 0.0064 -SCATter ( chemical "Li" or chemical "LI" ) - 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.261 0.0377 -SCATter ( chemical "Li+1" or chemical "LI+1" ) - 0.6968 4.6237 0.7888 1.9557 0.3414 0.6316 0.1563 10.0953 0.0167 -SCATter ( chemical "Be" or chemical "BE" ) - 1.5919 43.6427 1.1278 1.8623 0.5391 103.483 0.7029 0.542 0.0385 -SCATter ( chemical "Be+2" or chemical "BE+2" ) - 6.2603 0.0027 0.8849 0.8313 0.7993 2.2758 0.1647 5.1146 -6.1092 -SCATter ( chemical "B" ) - 2.0545 23.2185 1.3326 1.021 1.0979 60.3498 0.7068 0.1403 -0.1932 -SCATter ( chemical C* and not - ( chem "Ca" or chem "CA" or chem "Ca+2" or chem "CA+2" or - chem "Ce" or chem "CE" or chem "Ce+3" or chem "CE+3" or chem "Ce+4" or chem "CE+4" or - chem "Co" or chem "CO" or chem "Co+2" or chem "CO+2" or chem "Co+3" or chem "CO+3" or - chem "Cr" or chem "CR" or chem "Cr+2" or chem "CR+2" or chem "Cr+3" or chem "CR+3" or - chem "Cu" or chem "CU" or chem "Cu+1" or chem "CU+1" or chem "Cu+2" or chem "CU+2" or - chem "Cd" or chem "CD" or chem "Cd+2" or chem "CD+2" or - chem "Cs" or chem "CS" or chem "Cs+1" or chem "CS+1" or - chem "Cm" or chem "CM" or - chem "Cl" or chem "CL" or chem "Cl-1" or chem "CL-1" or - chem "Cff" or chem "CFF" or chem "Cval" or chem "CVAL" )) - 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 0.2156 -SCATter ( chemical "Cval" or chemical "CVAL" ) - 2.26069 22.6907 1.56165 0.656665 1.05075 9.75618 0.839259 55.5949 0.286977 -SCATter ( chemical N* and not - ( chem "Ne" or chem "NE" or - chem "Na" or chem "NA" or chem "Na+1" or chem "NA+1" or - chem "Ni" or chem "NI" or chem "Ni+2" or chem "NI+2" or chem "Ni+3" or chem "NI+3" or - chem "Nb" or chem "NB" or chem "Nb+3" or chem "NB+3" or chem "Nb+5" or chem "NB+5" or - chem "Nd" or chem "ND" or chem "Nd+3" or chem "ND+3" or - chem "Npp" or chem "NPP" or chem "Np+3" or chem "NP+3" or chem "Np+4" or chem "NP+4" or - chem "Np+6" or chem "NP+6" )) - 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.529 -SCATter ( chemical O* and not ( chem "O-1" or chem "Os" or chem "OS" or chem "Os+4" or chem "OS+4" ) ) - 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 0.2508 -SCATter ( chemical "O-1" ) - 4.1916 12.8573 1.63969 4.17236 1.52673 47.0179 -20.307 -0.01404 21.9412 -SCATter ( chemical "F" ) - 3.5392 10.2825 2.6412 4.2944 1.517 0.2615 1.0243 26.1476 0.2776 -SCATter ( chemical "F-1" ) - 3.6322 5.27756 3.51057 14.7353 1.26064 0.442258 0.940706 47.3437 0.653396 -SCATter ( chemical "Ne" or chemical "NE" ) - 3.9553 8.4042 3.1125 3.4262 1.4546 0.2306 1.1251 21.7184 0.3515 -SCATter ( chemical "Na" or chemical "NA" ) - 4.7626 3.285 3.1736 8.8422 1.2674 0.3136 1.1128 129.424 0.676 -SCATter ( chemical "Na+1" or chemical "NA+1" ) - 3.2565 2.6671 3.9362 6.1153 1.3998 0.2001 1.0032 14.039 0.404 -SCATter ( chemical "Mg" or chemical "MG" ) - 5.4204 2.8275 2.1735 79.2611 1.2269 0.3808 2.3073 7.1937 0.8584 -SCATter ( chemical "Mg+2" or chemical "MG+2" ) - 3.4988 2.1676 3.8378 4.7542 1.3284 0.185 0.8497 10.1411 0.4853 -SCATter ( chemical "Al" or chemical "AL" ) - 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886 1.1151 -SCATter ( chemical "Al+3" or chemical "AL+3" ) - 4.17448 1.93816 3.3876 4.14553 1.20296 0.228753 0.528137 8.28524 0.706786 -SCATter ( chemical "Si" or chemical "SI" ) - 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.541 81.6937 1.1407 -SCATter ( chemical "Siv" or chemical "SIV" ) - 5.66269 2.6652 3.07164 38.6634 2.62446 0.916946 1.3932 93.5458 1.24707 -SCATter ( chemical "Si+4" or chemical "SI+4" ) - 4.43918 1.64167 3.20345 3.43757 1.19453 0.2149 0.41653 6.65365 0.746297 -SCATter ( chemical P* and not ( - chem "Pd" or chem "Pr" or chem "Pm" or chem "Pt" or - chem "Pb" or chem "Po" or chem "Pa" or chem "Pu" or - chem "PD" or chem "PR" or chem "PM" or chem "PT" or - chem "PB" or chem "PO" or chem "PA" or chem "PU" or - chem "Pr+3" or chem "PR+3" or - chem "Pr+4" or chem "PR+4" or - chem "Pm+3" or chem "PM+3" or - chem "Pt+2" or chem "PT+2" or - chem "Pt+4" or chem "PT+4" or - chem "Pb+2" or chem "PB+2" or - chem "Pb+4" or chem "PB+4" or - chem "Pu+3" or chem "PU+3" or - chem "Pu+4" or chem "PU+4" or - chem "Pu+6" or chem "PU+6" )) - 6.4345 1.9067 4.1791 27.157 1.78 0.526 1.4908 68.1645 1.1149 -SCATter ( chemical S* and not ( - chem "Sc" or chem "SC" or chem "Sc+3" or chem "SC+3" or - chem "Se" or chem "SE" or - chem "Sr" or chem "SR" or chem "Sr+2" or chem "SR+2" or - chem "Sn" or chem "SN" or chem "Sn+2" or chem "SN+2" or chem "Sn+4" or chem "SN+4" or - chem "Sb" or chem "SB" or chem "Sb+3" or chem "SB+3" or chem "Sb+5" or chem "SB+5" or - chem "Smm" or chem "SMM" or chem "Sm+3" or chem "SM+3" or - chem "Si" or chem "SI" or chem "Si+4" or chem "SI+4" )) - 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.172 0.8669 -SCATter ( chemical "Cl" or chemical "CL" ) - 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 -SCATter ( chemical "Cl-1" or chemical "CL-1" ) - 18.2915 0.0066 7.2084 1.1717 6.5337 19.5424 2.3386 60.4486 -16.378 -SCATter ( chemical "Ar" or chemical "AR" ) - 7.4845 0.9072 6.7723 14.8407 0.6539 43.8983 1.6442 33.3929 1.4445 -SCATter ( chemical "K" ) - 8.2186 12.7949 7.4398 0.7748 1.0519 213.187 0.8659 41.6841 1.4228 -SCATter ( chemical "K+1" ) - 7.9578 12.6331 7.4917 0.7674 6.359 -0.002 1.1915 31.9128 -4.9978 -SCATter ( chemical "Ca" or chemical "CA" ) - 8.6266 10.4421 7.3873 0.6599 1.5899 85.7484 1.0211 178.437 1.3751 -SCATter ( chemical "Ca+2" or chemical "CA+2" ) - 15.6348 -0.0074 7.9518 0.6089 8.4372 10.3116 0.8537 25.9905 -14.875 -SCATter ( chemical "Sc" or chemical "SC" ) - 9.189 9.0213 7.3679 0.5729 1.6409 136.108 1.468 51.3531 1.3329 -SCATter ( chemical "Sc+3" or chemical "SC+3" ) - 13.4008 0.29854 8.0273 7.9629 1.65943 -0.28604 1.57936 16.0662 -6.6667 -SCATter ( chemical "Ti" or chemical "TI" ) - 9.7595 7.8508 7.3558 0.5 1.6991 35.6338 1.9021 116.105 1.2807 -SCATter ( chemical "Ti+2" or chemical "TI+2" ) - 9.11423 7.5243 7.62174 0.457585 2.2793 19.5361 0.087899 61.6558 0.897155 -SCATter ( chemical "Ti+3" or chemical "TI+3" ) - 17.7344 0.22061 8.73816 7.04716 5.25691 -0.15762 1.92134 15.9768 -14.652 -SCATter ( chemical "Ti+4" or chemical "TI+4" ) - 19.5114 0.178847 8.23473 6.67018 2.01341 -0.29263 1.5208 12.9464 -13.28 -SCATter ( chemical "V" ) - 10.2971 6.8657 7.3511 0.4385 2.0703 26.8938 2.0571 102.478 1.2199 -SCATter ( chemical "V+2" ) - 10.106 6.8818 7.3541 0.4409 2.2884 20.3004 0.0223 115.122 1.2298 -SCATter ( chemical "V+3" ) - 9.43141 6.39535 7.7419 0.383349 2.15343 15.1908 0.016865 63.969 0.656565 -SCATter ( chemical "V+5" ) - 15.6887 0.679003 8.14208 5.40135 2.03081 9.97278 -9.576 0.940464 1.7143 -SCATter ( chemical "Cr" or chemical "CR" ) - 10.6406 6.1038 7.3537 0.392 3.324 20.2626 1.4922 98.7399 1.1832 -SCATter ( chemical "Cr+2" or chemical "CR+2" ) - 9.54034 5.66078 7.7509 0.344261 3.58274 13.3075 0.509107 32.4224 0.616898 -SCATter ( chemical "Cr+3" or chemical "CR+3" ) - 9.6809 5.59463 7.81136 0.334393 2.87603 12.8288 0.113575 32.8761 0.518275 -SCATter ( chemical "Mn" or chemical "MN" ) - 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543 1.0896 -SCATter ( chemical "Mn+2" or chemical "MN+2" ) - 10.8061 5.2796 7.362 0.3435 3.5268 14.343 0.2184 41.3235 1.0874 -SCATter ( chemical "Mn+3" or chemical "MN+3" ) - 9.84521 4.91797 7.87194 0.294393 3.56531 10.8171 0.323613 24.1281 0.393974 -SCATter ( chemical "Mn+4" or chemical "MN+4" ) - 9.96253 4.8485 7.97057 0.283303 2.76067 10.4852 0.054447 27.573 0.251877 -SCATter ( chemical "Fe" or chemical "FE" ) - 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 -SCATter ( chemical "Fe+2" or chemical "FE+2" ) - 11.0424 4.6538 7.374 0.3053 4.1346 12.0546 0.4399 31.2809 1.0097 -SCATter ( chemical "Fe+3" or chemical "FE+3" ) - 11.1764 4.6147 7.3863 0.3005 3.3948 11.6729 0.0724 38.5566 0.9707 -SCATter ( chemical "Co" or chemical "CO" ) - 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692 1.0118 -SCATter ( chemical "Co+2" or chemical "CO+2" ) - 11.2296 4.1231 7.3883 0.2726 4.7393 10.2443 0.7108 25.6466 0.9324 -SCATter ( chemical "Co+3" or chemical "CO+3" ) - 10.338 3.90969 7.88173 0.238668 4.76795 8.35583 0.725591 18.3491 0.286667 -SCATter ( chemical "Ni" or chemical "NI" ) - 12.8376 3.8785 7.292 0.2565 4.4438 12.1763 2.38 66.3421 1.0341 -SCATter ( chemical "Ni+2" or chemical "NI+2" ) - 11.4166 3.6766 7.4005 0.2449 5.3442 8.873 0.9773 22.1626 0.8614 -SCATter ( chemical "Ni+3" or chemical "NI+3" ) - 10.7806 3.5477 7.75868 0.22314 5.22746 7.64468 0.847114 16.9673 0.386044 -SCATter ( chemical "Cu" or chemical "CU" ) - 13.338 3.5828 7.1676 0.247 5.6158 11.3966 1.6735 64.8126 1.191 -SCATter ( chemical "Cu+1" or chemical "CU+1" ) - 11.9475 3.3669 7.3573 0.2274 6.2455 8.6625 1.5578 25.8487 0.89 -SCATter ( chemical "Cu+2" or chemical "CU+2" ) - 11.8168 3.37484 7.11181 0.244078 5.78135 7.9876 1.14523 19.897 1.14431 -SCATter ( chemical "Zn" or chemical "ZN" ) - 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.41 58.7097 1.3041 -SCATter ( chemical "Zn+2" or chemical "ZN+2" ) - 11.9719 2.9946 7.3862 0.2031 6.4668 7.0826 1.394 18.0995 0.7807 -SCATter ( chemical "Ga" or chemical "GA" ) - 15.2354 3.0669 6.7006 0.2412 4.3591 10.7805 2.9623 61.4135 1.7189 -SCATter ( chemical "Ga+3" or chemical "GA+3" ) - 12.692 2.81262 6.69883 0.22789 6.06692 6.36441 1.0066 14.4122 1.53545 -SCATter ( chemical "Ge" or chemical "GE" ) - 16.0816 2.8509 6.3747 0.2516 3.7068 11.4468 3.683 54.7625 2.1313 -SCATter ( chemical "Ge+4" or chemical "GE+4" ) - 12.9172 2.53718 6.70003 0.205855 6.06791 5.47913 0.859041 11.603 1.45572 -SCATter ( chemical "As" or chemical "AS" ) - 16.6723 2.6345 6.0701 0.2647 3.4313 12.9479 4.2779 47.7972 2.531 -SCATter ( chemical "Se" or chemical "SE" ) - 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163 2.8409 -SCATter ( chemical "Br" or chemical "BR" ) - 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328 2.9557 -SCATter ( chemical "Br-1" or chemical "BR-1" ) - 17.1718 2.2059 6.3338 19.3345 5.5754 0.2871 3.7272 58.1535 3.1776 -SCATter ( chemical "Kr" or chemical "KR" ) - 17.3555 1.9384 6.7286 16.5623 5.5493 0.2261 3.5375 39.3972 2.825 -SCATter ( chemical "Rb" or chemical "RB" ) - 17.1784 1.7888 9.6435 17.3151 5.1399 0.2748 1.5292 164.934 3.4873 -SCATter ( chemical "Rb+1" or chemical "RB+1" ) - 17.5816 1.7139 7.6598 14.7957 5.8981 0.1603 2.7817 31.2087 2.0782 -SCATter ( chemical "Sr" or chemical "SR" ) - 17.5663 1.5564 9.8184 14.0988 5.422 0.1664 2.6694 132.376 2.5064 -SCATter ( chemical "Sr+2" or chemical "SR+2" ) - 18.0874 1.4907 8.1373 12.6963 2.5654 24.5651 -34.193 -0.0138 41.4025 -SCATter ( chemical "Y" ) - 17.776 1.4029 10.2946 12.8006 5.72629 0.125599 3.26588 104.354 1.91213 -SCATter ( chemical "Y+3" ) - 17.9268 1.35417 9.1531 11.2145 1.76795 22.6599 -33.108 -0.01319 40.2602 -SCATter ( chemical "Zr" or chemical "ZR" ) - 17.8765 1.27618 10.948 11.916 5.41732 0.117622 3.65721 87.6627 2.06929 -SCATter ( chemical "Zr+4" or chemical "ZR+4" ) - 18.1668 1.2148 10.0562 10.1483 1.01118 21.6054 -2.6479 -0.10276 9.41454 -SCATter ( chemical "Nb" or chemical "NB" ) - 17.6142 1.18865 12.0144 11.766 4.04183 0.204785 3.53346 69.7957 3.75591 -SCATter ( chemical "Nb+3" or chemical "NB+3" ) - 19.8812 0.019175 18.0653 1.13305 11.0177 10.1621 1.94715 28.3389 -12.912 -SCATter ( chemical "Nb+5" or chemical "NB+5" ) - 17.9163 1.12446 13.3417 0.028781 10.799 9.28206 0.337905 25.7228 -6.3934 -SCATter ( chemical "Mo" or chemical "MO" ) - 3.7025 0.2772 17.2356 1.0958 12.8876 11.004 3.7429 61.6584 4.3875 -SCATter ( chemical "Mo+3" or chemical "MO+3" ) - 21.1664 0.014734 18.2017 1.03031 11.7423 9.53659 2.30951 26.6307 -14.421 -SCATter ( chemical "Mo+5" or chemical "MO+5" ) - 21.0149 0.014345 18.0992 1.02238 11.4632 8.78809 0.740625 23.3452 -14.316 -SCATter ( chemical "Mo+6" or chemical "MO+6" ) - 17.8871 1.03649 11.175 8.48061 6.57891 0.058881 0 0 0.344941 -SCATter ( chemical "Tc" or chemical "TC" ) - 19.1301 0.864132 11.0948 8.14487 4.64901 21.5707 2.71263 86.8472 5.40428 -SCATter ( chemical "Ru" or chemical "RU" ) - 19.2674 0.80852 12.9182 8.43467 4.86337 24.7997 1.56756 94.2928 5.37874 -SCATter ( chemical "Ru+3" or chemical "RU+3" ) - 18.5638 0.847329 13.2885 8.37164 9.32602 0.017662 3.00964 22.887 -3.1892 -SCATter ( chemical "Ru+4" or chemical "RU+4" ) - 18.5003 0.844582 13.1787 8.12534 4.71304 0.36495 2.18535 20.8504 1.42357 -SCATter ( chemical "Rh" or chemical "RH" ) - 19.2957 0.751536 14.3501 8.21758 4.73425 25.8749 1.28918 98.6062 5.328 -SCATter ( chemical "Rh+3" or chemical "RH+3" ) - 18.8785 0.764252 14.1259 7.84438 3.32515 21.2487 -6.1989 -0.01036 11.8678 -SCATter ( chemical "Rh+4" or chemical "RH+4" ) - 18.8545 0.760825 13.9806 7.62436 2.53464 19.3317 -5.6526 -0.0102 11.2835 -SCATter ( chemical "Pd" or chemical "PD" ) - 19.3319 0.698655 15.5017 7.98929 5.29537 25.2052 0.605844 76.8986 5.26593 -SCATter ( chemical "Pd+2" or chemical "PD+2" ) - 19.1701 0.696219 15.2096 7.55573 4.32234 22.5057 0 0 5.2916 -SCATter ( chemical "Pd+4" or chemical "PD+4" ) - 19.2493 0.683839 14.79 7.14833 2.89289 17.9144 -7.9492 0.005127 13.0174 -SCATter ( chemical "Ag" or chemical "AG" ) - 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156 5.179 -SCATter ( chemical "Ag+1" or chemical "AG+1" ) - 19.1812 0.646179 15.9719 7.19123 5.27475 21.7326 0.357534 66.1147 5.21572 -SCATter ( chemical "Ag+2" or chemical "AG+2" ) - 19.1643 0.645643 16.2456 7.18544 4.3709 21.4072 0 0 5.21404 -SCATter ( chemical "Cd" or chemical "CD" ) - 19.2214 0.5946 17.6444 6.9089 4.461 24.7008 1.6029 87.4825 5.0694 -SCATter ( chemical "Cd+2" or chemical "CD+2" ) - 19.1514 0.597922 17.2535 6.80639 4.47128 20.2521 0 0 5.11937 -SCATter ( chemical "In" or chemical "IN" ) - 19.1624 0.5476 18.5596 6.3776 4.2948 25.8499 2.0396 92.8029 4.9391 -SCATter ( chemical "In+3" or chemical "IN+3" ) - 19.1045 0.551522 18.1108 6.3247 3.78897 17.3595 0 0 4.99635 -SCATter ( chemical "Sn" or chemical "SN" ) - 19.1889 5.8303 19.1005 0.5031 4.4585 26.8909 2.4663 83.9571 4.7821 -SCATter ( chemical "Sn+2" or chemical "SN+2" ) - 19.1094 0.5036 19.0548 5.8378 4.5648 23.3752 0.487 62.2061 4.7861 -SCATter ( chemical "Sn+4" or chemical "SN+4" ) - 18.9333 5.764 19.7131 0.4655 3.4182 14.0049 0.0193 -0.7583 3.9182 -SCATter ( chemical "Sb" or chemical "SB" ) - 19.6418 5.3034 19.0455 0.4607 5.0371 27.9074 2.6827 75.2825 4.5909 -SCATter ( chemical "Sb+3" or chemical "SB+3" ) - 18.9755 0.467196 18.933 5.22126 5.10789 19.5902 0.288753 55.5113 4.69626 -SCATter ( chemical "Sb+5" or chemical "SB+5" ) - 19.8685 5.44853 19.0302 0.467973 2.41253 14.1259 0 0 4.69263 -SCATter ( chemical "Te" or chemical "TE" ) - 19.9644 4.81742 19.0138 0.420885 6.14487 28.5284 2.5239 70.8403 4.352 -SCATter ( chemical "I" or chemical "I5U" ) - 20.1472 4.347 18.9949 0.3814 7.5138 27.766 2.2735 66.8776 4.0712 -SCATter ( chemical "I-1" ) - 20.2332 4.3579 18.997 0.3815 7.8069 29.5259 2.8868 84.9304 4.0714 -SCATter ( chemical "Xe" or chemical "XE" ) - 20.2933 3.9282 19.0298 0.344 8.9767 26.4659 1.99 64.2658 3.7118 -SCATter ( chemical "Cs" or chemical "CS" ) - 20.3892 3.569 19.1062 0.3107 10.662 24.3879 1.4953 213.904 3.3352 -SCATter ( chemical "Cs+1" or chemical "CS+1" ) - 20.3524 3.552 19.1278 0.3086 10.2821 23.7128 0.9615 59.4565 3.2791 -SCATter ( chemical "Ba" or chemical "BA" ) - 20.3361 3.216 19.297 0.2756 10.888 20.2073 2.6959 167.202 2.7731 -SCATter ( chemical "Ba+2" or chemical "BA+2" ) - 20.1807 3.21367 19.1136 0.28331 10.9054 20.0558 0.77634 51.746 3.02902 -SCATter ( chemical "La" or chemical "LA" ) - 20.578 2.94817 19.599 0.244475 11.3727 18.7726 3.28719 133.124 2.14678 -SCATter ( chemical "La+3" or chemical "LA+3" ) - 20.2489 2.9207 19.3763 0.250698 11.6323 17.8211 0.336048 54.9453 2.4086 -SCATter ( chemical "Ce" or chemical "CE" ) - 21.1671 2.81219 19.7695 0.226836 11.8513 17.6083 3.33049 127.113 1.86264 -SCATter ( chemical "Ce+3" or chemical "CE+3" ) - 20.8036 2.77691 19.559 0.23154 11.9369 16.5408 0.612376 43.1692 2.09013 -SCATter ( chemical "Ce+4" or chemical "CE+4" ) - 20.3235 2.65941 19.8186 0.21885 12.1233 15.7992 0.144583 62.2355 1.5918 -SCATter ( chemical "Pr" or chemical "PR" ) - 22.044 2.77393 19.6697 0.222087 12.3856 16.7669 2.82428 143.644 2.0583 -SCATter ( chemical "Pr+3" or chemical "PR+3" ) - 21.3727 2.6452 19.7491 0.214299 12.1329 15.323 0.97518 36.4065 1.77132 -SCATter ( chemical "Pr+4" or chemical "PR+4" ) - 20.9413 2.54467 20.0539 0.202481 12.4668 14.8137 0.296689 45.4643 1.24285 -SCATter ( chemical "Nd" or chemical "ND" ) - 22.6845 2.66248 19.6847 0.210628 12.774 15.885 2.85137 137.903 1.98486 -SCATter ( chemical "Nd+3" or chemical "ND+3" ) - 21.961 2.52722 19.9339 0.199237 12.12 14.1783 1.51031 30.8717 1.47588 -SCATter ( chemical "Pm" or chemical "PM" ) - 23.3405 2.5627 19.6095 0.202088 13.1235 15.1009 2.87516 132.721 2.02876 -SCATter ( chemical "Pm+3" or chemical "PM+3" ) - 22.5527 2.4174 20.1108 0.185769 12.0671 13.1275 2.07492 27.4491 1.19499 -SCATter ( chemical "Smm" or chemical "SMM" ) - 24.0042 2.47274 19.4258 0.196451 13.4396 14.3996 2.89604 128.007 2.20963 -SCATter ( chemical "Sm+3" or chemical "SM+3" ) - 23.1504 2.31641 20.2599 0.174081 11.9202 12.1571 2.71488 24.8242 0.954586 -SCATter ( chemical "Eu" or chemical "EU" ) - 24.6274 2.3879 19.0886 0.1942 13.7603 13.7546 2.9227 123.174 2.5745 -SCATter ( chemical "Eu+2" or chemical "EU+2" ) - 24.0063 2.27783 19.9504 0.17353 11.8034 11.6096 3.87243 26.5156 1.36389 -SCATter ( chemical "Eu+3" or chemical "EU+3" ) - 23.7497 2.22258 20.3745 0.16394 11.8509 11.311 3.26503 22.9966 0.759344 -SCATter ( chemical "Gd" or chemical "GD" ) - 25.0709 2.25341 19.0798 0.181951 13.8518 12.9331 3.54545 101.398 2.4196 -SCATter ( chemical "Gd+3" or chemical "GD+3" ) - 24.3466 2.13553 20.4208 0.155525 11.8708 10.5782 3.7149 21.7029 0.645089 -SCATter ( chemical "Tb" or chemical "TB" ) - 25.8976 2.24256 18.2185 0.196143 14.3167 12.6648 2.95354 115.362 3.58324 -SCATter ( chemical "Tb+3" or chemical "TB+3" ) - 24.9559 2.05601 20.3271 0.149525 12.2471 10.0499 3.773 21.2773 0.691967 -SCATter ( chemical "Dy" or chemical "DY" ) - 26.507 2.1802 17.6383 0.202172 14.5596 12.1899 2.96577 111.874 4.29728 -SCATter ( chemical "Dy+3" or chemical "DY+3" ) - 25.5395 1.9804 20.2861 0.143384 11.9812 9.34972 4.50073 19.581 0.68969 -SCATter ( chemical "Ho" or chemical "HO" ) - 26.9049 2.07051 17.294 0.19794 14.5583 11.4407 3.63837 92.6566 4.56796 -SCATter ( chemical "Ho+3" or chemical "HO+3" ) - 26.1296 1.91072 20.0994 0.139358 11.9788 8.80018 4.93676 18.5908 0.852795 -SCATter ( chemical "Er" or chemical "ER" ) - 27.6563 2.07356 16.4285 0.223545 14.9779 11.3604 2.98233 105.703 5.92046 -SCATter ( chemical "Er+3" or chemical "ER+3" ) - 26.722 1.84659 19.7748 0.13729 12.1506 8.36225 5.17379 17.8974 1.17613 -SCATter ( chemical "Tm" or chemical "TM" ) - 28.1819 2.02859 15.8851 0.238849 15.1542 10.9975 2.98706 102.961 6.75621 -SCATter ( chemical "Tm+3" or chemical "TM+3" ) - 27.3083 1.78711 19.332 0.136974 12.3339 7.96778 5.38348 17.2922 1.63929 -SCATter ( chemical "Yb" or chemical "YB" ) - 28.6641 1.9889 15.4345 0.257119 15.3087 10.6647 2.98963 100.417 7.56672 -SCATter ( chemical "Yb+2" or chemical "YB+2" ) - 28.1209 1.78503 17.6817 0.15997 13.3335 8.18304 5.14657 20.39 3.70983 -SCATter ( chemical "Yb+3" or chemical "YB+3" ) - 27.8917 1.73272 18.7614 0.13879 12.6072 7.64412 5.47647 16.8153 2.26001 -SCATter ( chemical "Lu" or chemical "LU" ) - 28.9476 1.90182 15.2208 9.98519 15.1 0.261033 3.71601 84.3298 7.97628 -SCATter ( chemical "Lu+3" or chemical "LU+3" ) - 28.4628 1.68216 18.121 0.142292 12.8429 7.33727 5.59415 16.3535 2.97573 -SCATter ( chemical "Hf" or chemical "HF" ) - 29.144 1.83262 15.1726 9.5999 14.7586 0.275116 4.30013 72.029 8.58154 -SCATter ( chemical "Hf+4" or chemical "HF+4" ) - 28.8131 1.59136 18.4601 0.128903 12.7285 6.76232 5.59927 14.0366 2.39699 -SCATter ( chemical "Ta" or chemical "TA" ) - 29.2024 1.77333 15.2293 9.37046 14.5135 0.295977 4.76492 63.3644 9.24354 -SCATter ( chemical "Ta+5" or chemical "TA+5" ) - 29.1587 1.50711 18.8407 0.116741 12.8268 6.31524 5.38695 12.4244 1.78555 -SCATter ( chemical "W" ) - 29.0818 1.72029 15.43 9.2259 14.4327 0.321703 5.11982 57.056 9.8875 -SCATter ( chemical "W+6" ) - 29.4936 1.42755 19.3763 0.104621 13.0544 5.93667 5.06412 11.1972 1.01074 -SCATter ( chemical "Re" or chemical "RE" ) - 28.7621 1.67191 15.7189 9.09227 14.5564 0.3505 5.44174 52.0861 10.472 -SCATter ( chemical "Os" or chemical "OS" ) - 28.1894 1.62903 16.155 8.97948 14.9305 0.382661 5.67589 48.1647 11.0005 -SCATter ( chemical "Os+4" or chemical "OS+4" ) - 30.419 1.37113 15.2637 6.84706 14.7458 0.165191 5.06795 18.003 6.49804 -SCATter ( chemical "Ir" or chemical "IR" ) - 27.3049 1.59279 16.7296 8.86553 15.6115 0.417916 5.83377 45.0011 11.4722 -SCATter ( chemical "Ir+3" or chemical "IR+3" ) - 30.4156 1.34323 15.862 7.10909 13.6145 0.204633 5.82008 20.3254 8.27903 -SCATter ( chemical "Ir+4" or chemical "IR+4" ) - 30.7058 1.30923 15.5512 6.71983 14.2326 0.167252 5.53672 17.4911 6.96824 -SCATter ( chemical "Pt" or chemical "PT" ) - 27.0059 1.51293 17.7639 8.81174 15.7131 0.424593 5.7837 38.6103 11.6883 -SCATter ( chemical "Pt+2" or chemical "PT+2" ) - 29.8429 1.32927 16.7224 7.38979 13.2153 0.263297 6.35234 22.9426 9.85329 -SCATter ( chemical "Pt+4" or chemical "PT+4" ) - 30.9612 1.24813 15.9829 6.60834 13.7348 0.16864 5.92034 16.9392 7.39534 -SCATter ( chemical "Au" or chemical "AU" ) - 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.86 36.3956 12.0658 -SCATter ( chemical "Au+1" or chemical "AU+1" ) - 28.0109 1.35321 17.8204 7.7395 14.3359 0.356752 6.58077 26.4043 11.2299 -SCATter ( chemical "Au+3" or chemical "AU+3" ) - 30.6886 1.2199 16.9029 6.82872 12.7801 0.212867 6.52354 18.659 9.0968 -SCATter ( chemical "Hg" or chemical "HG" ) - 20.6809 0.545 19.0417 8.4484 21.6575 1.5729 5.9676 38.3246 12.6089 -SCATter ( chemical "Hg+1" or chemical "HG+1" ) - 25.0853 1.39507 18.4973 7.65105 16.8883 0.443378 6.48216 28.2262 12.0205 -SCATter ( chemical "Hg+2" or chemical "HG+2" ) - 29.5641 1.21152 18.06 7.05639 12.8374 0.284738 6.89912 20.7482 10.6268 -SCATter ( chemical "Tl" or chemical "TL" ) - 27.5446 0.65515 19.1584 8.70751 15.538 1.96347 5.52593 45.8149 13.1746 -SCATter ( chemical "Tl+1" or chemical "TL+1" ) - 21.3985 1.4711 20.4723 0.517394 18.7478 7.43463 6.82847 28.8482 12.5258 -SCATter ( chemical "Tl+3" or chemical "TL+3" ) - 30.8695 1.1008 18.3841 6.53852 11.9328 0.219074 7.00574 17.2114 9.8027 -SCATter ( chemical "Pb" or chemical "PB" ) - 31.0617 0.6902 13.0637 2.3576 18.442 8.618 5.9696 47.2579 13.4118 -SCATter ( chemical "Pb+2" or chemical "PB+2" ) - 21.7886 1.3366 19.5682 0.488383 19.1406 6.7727 7.01107 23.8132 12.4734 -SCATter ( chemical "Pb+4" or chemical "PB+4" ) - 32.1244 1.00566 18.8003 6.10926 12.0175 0.147041 6.96886 14.714 8.08428 -SCATter ( chemical "Bi" or chemical "BI" ) - 33.3689 0.704 12.951 2.9238 16.5877 8.7937 6.4692 48.0093 13.5782 -SCATter ( chemical "Bi+3" or chemical "BI+3" ) - 21.8053 1.2356 19.5026 6.24149 19.1053 0.469999 7.10295 20.3185 12.4711 -SCATter ( chemical "Bi+5" or chemical "BI+5" ) - 33.5364 0.91654 25.0946 0.39042 19.2497 5.71414 6.91555 12.8285 -6.7994 -SCATter ( chemical "Po" or chemical "PO" ) - 34.6726 0.700999 15.4733 3.55078 13.1138 9.55642 7.02588 47.0045 13.677 -SCATter ( chemical "At" or chemical "AT" ) - 35.3163 0.68587 19.0211 3.97458 9.49887 11.3824 7.42518 45.4715 13.7108 -SCATter ( chemical "Rn" or chemical "RN" ) - 35.5631 0.6631 21.2816 4.0691 8.0037 14.0422 7.4433 44.2473 13.6905 -SCATter ( chemical "Fr" or chemical "FR" ) - 35.9299 0.646453 23.0547 4.17619 12.1439 23.1052 2.11253 150.645 13.7247 -SCATter ( chemical "Ra" or chemical "RA" ) - 35.763 0.616341 22.9064 3.87135 12.4739 19.9887 3.21097 142.325 13.6211 -SCATter ( chemical "Ra+2" or chemical "RA+2" ) - 35.215 0.604909 21.67 3.5767 7.91342 12.601 7.65078 29.8436 13.5431 -SCATter ( chemical "Ac" or chemical "AC" ) - 35.6597 0.589092 23.1032 3.65155 12.5977 18.599 4.08655 117.02 13.5266 -SCATter ( chemical "Ac+3" or chemical "AC+3" ) - 35.1736 0.579689 22.1112 3.41437 8.19216 12.9187 7.05545 25.9443 13.4637 -SCATter ( chemical "Th" or chemical "TH" ) - 35.5645 0.563359 23.4219 3.46204 12.7473 17.8309 4.80703 99.1722 13.4314 -SCATter ( chemical "Th+4" or chemical "TH+4" ) - 35.1007 0.555054 22.4418 3.24498 9.78554 13.4661 5.29444 23.9533 13.376 -SCATter ( chemical "Pa" or chemical "PA" ) - 35.8847 0.547751 23.2948 3.41519 14.1891 16.9235 4.17287 105.251 13.4287 -SCATter ( chemical "U" ) - 36.0228 0.5293 23.4128 3.3253 14.9491 16.0927 4.188 100.613 13.3966 -SCATter ( chemical "U+3" ) - 35.5747 0.52048 22.5259 3.12293 12.2165 12.7148 5.37073 26.3394 13.3092 -SCATter ( chemical "U+4" ) - 35.3715 0.516598 22.5326 3.05053 12.0291 12.5723 4.7984 23.4582 13.2671 -SCATter ( chemical "U+6" ) - 34.8509 0.507079 22.7584 2.8903 14.0099 13.1767 1.21457 25.2017 13.1665 -SCATter ( chemical "Npp" or chemical "NPP" ) - 36.1874 0.511929 23.5964 3.25396 15.6402 15.3622 4.1855 97.4908 13.3573 -SCATter ( chemical "Np+3" or chemical "NP+3" ) - 35.7074 0.502322 22.613 3.03807 12.9898 12.1449 5.43227 25.4928 13.2544 -SCATter ( chemical "Np+4" or chemical "NP+4" ) - 35.5103 0.498626 22.5787 2.96627 12.7766 11.9484 4.92159 22.7502 13.2116 -SCATter ( chemical "Np+6" or chemical "NP+6" ) - 35.0136 0.48981 22.7286 2.81099 14.3884 12.33 1.75669 22.6581 13.113 -SCATter ( chemical "Pu" or chemical "PU" ) - 36.5254 0.499384 23.8083 3.26371 16.7707 14.9455 3.47947 105.98 13.3812 -SCATter ( chemical "Pu+3" or chemical "PU+3" ) - 35.84 0.484938 22.7169 2.96118 13.5807 11.5331 5.66016 24.3992 13.1991 -SCATter ( chemical "Pu+4" or chemical "PU+4" ) - 35.6493 0.481422 22.646 2.8902 13.3595 11.316 5.18831 21.8301 13.1555 -SCATter ( chemical "Pu+6" or chemical "PU+6" ) - 35.1736 0.473204 22.7181 2.73848 14.7635 11.553 2.28678 20.9303 13.0582 -SCATter ( chemical "Am" or chemical "AM" ) - 36.6706 0.483629 24.0992 3.20647 17.3415 14.3136 3.49331 102.273 13.3592 -SCATter ( chemical "Cm" or chemical "CM" ) - 36.6488 0.465154 24.4096 3.08997 17.399 13.4346 4.21665 88.4834 13.2887 -SCATter ( chemical "Bk" or chemical "BK" ) - 36.7881 0.451018 24.7736 3.04619 17.8919 12.8946 4.23284 86.003 13.2754 -SCATter ( chemical "Cff" or chemical "CFF" ) - 36.9185 0.437533 25.1995 3.00775 18.3317 12.4044 4.24391 83.7881 13.2674 - -set message=$message_old_sclib echo=$echo_old_sclib end diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/shape.param b/src/haddock/modules/topology/topoaa/cns/toppar/shape.param deleted file mode 100644 index 823e63653..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/shape.param +++ /dev/null @@ -1,4 +0,0 @@ -NONBonded SHA 0.01 0.01 0.01 0.01 - -BOND SHA SHA 0.0 2.0 - diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/tensor.pdb b/src/haddock/modules/topology/topoaa/cns/toppar/tensor.pdb deleted file mode 100644 index 2df1d2cf0..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/tensor.pdb +++ /dev/null @@ -1,25 +0,0 @@ -REMARK FILENAME="/Users/abonvin/haddock2.1/toppar/tensor.pdb" -REMARK topology file for dipolar coupling calculations -REMARK DATE:19-Nov-2007 11:56:26 created by user: abonvin -REMARK VERSION:1.2 -ATOM 1 X ANI 995 3.000 0.000 0.000 1.00 0.00 ANI -ATOM 2 Y ANI 995 0.000 3.000 0.000 1.00 0.00 ANI -ATOM 3 Z ANI 995 0.000 0.000 3.000 1.00 0.00 ANI -ATOM 4 OO ANI 995 0.000 0.000 0.000 1.00 0.00 ANI -ATOM 5 X ANI 996 3.000 0.000 0.000 1.00 0.00 ANI -ATOM 6 Y ANI 996 0.000 3.000 0.000 1.00 0.00 ANI -ATOM 7 Z ANI 996 0.000 0.000 3.000 1.00 0.00 ANI -ATOM 8 OO ANI 996 0.000 0.000 0.000 1.00 0.00 ANI -ATOM 9 X ANI 997 3.000 0.000 0.000 1.00 0.00 ANI -ATOM 10 Y ANI 997 0.000 3.000 0.000 1.00 0.00 ANI -ATOM 11 Z ANI 997 0.000 0.000 3.000 1.00 0.00 ANI -ATOM 12 OO ANI 997 0.000 0.000 0.000 1.00 0.00 ANI -ATOM 13 X ANI 998 3.000 0.000 0.000 1.00 0.00 ANI -ATOM 14 Y ANI 998 0.000 3.000 0.000 1.00 0.00 ANI -ATOM 15 Z ANI 998 0.000 0.000 3.000 1.00 0.00 ANI -ATOM 16 OO ANI 998 0.000 0.000 0.000 1.00 0.00 ANI -ATOM 17 X ANI 999 3.000 0.000 0.000 1.00 0.00 ANI -ATOM 18 Y ANI 999 0.000 3.000 0.000 1.00 0.00 ANI -ATOM 19 Z ANI 999 0.000 0.000 3.000 1.00 0.00 ANI -ATOM 20 OO ANI 999 0.000 0.000 0.000 1.00 0.00 ANI -END diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/tensor.psf b/src/haddock/modules/topology/topoaa/cns/toppar/tensor.psf deleted file mode 100644 index 4874b4310..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/tensor.psf +++ /dev/null @@ -1,132 +0,0 @@ -data_cns_mtf - -_cns_mtf.title -; FILENAME="/Users/abonvin/haddock2.1/toppar/tensor.psf" - topology file for dipolar coupling calculations - DATE:19-Nov-2007 11:56:26 created by user: abonvin - VERSION:1.2 -; - -loop_ -_cns_mtf_atom.id -_cns_mtf_atom.segment_id -_cns_mtf_atom.residue_id -_cns_mtf_atom.residue_name -_cns_mtf_atom.atom_name -_cns_mtf_atom.chemical_type -_cns_mtf_atom.charge -_cns_mtf_atom.atom_mass -1 'ANI' '995' 'ANI' 'X' 'XX' 0.00000 100.000 -2 'ANI' '995' 'ANI' 'Y' 'YY' 0.00000 100.000 -3 'ANI' '995' 'ANI' 'Z' 'ZZ' 0.00000 100.000 -4 'ANI' '995' 'ANI' 'OO' 'OO' 0.00000 100.000 -5 'ANI' '996' 'ANI' 'X' 'XX' 0.00000 100.000 -6 'ANI' '996' 'ANI' 'Y' 'YY' 0.00000 100.000 -7 'ANI' '996' 'ANI' 'Z' 'ZZ' 0.00000 100.000 -8 'ANI' '996' 'ANI' 'OO' 'OO' 0.00000 100.000 -9 'ANI' '997' 'ANI' 'X' 'XX' 0.00000 100.000 -10 'ANI' '997' 'ANI' 'Y' 'YY' 0.00000 100.000 -11 'ANI' '997' 'ANI' 'Z' 'ZZ' 0.00000 100.000 -12 'ANI' '997' 'ANI' 'OO' 'OO' 0.00000 100.000 -13 'ANI' '998' 'ANI' 'X' 'XX' 0.00000 100.000 -14 'ANI' '998' 'ANI' 'Y' 'YY' 0.00000 100.000 -15 'ANI' '998' 'ANI' 'Z' 'ZZ' 0.00000 100.000 -16 'ANI' '998' 'ANI' 'OO' 'OO' 0.00000 100.000 -17 'ANI' '999' 'ANI' 'X' 'XX' 0.00000 100.000 -18 'ANI' '999' 'ANI' 'Y' 'YY' 0.00000 100.000 -19 'ANI' '999' 'ANI' 'Z' 'ZZ' 0.00000 100.000 -20 'ANI' '999' 'ANI' 'OO' 'OO' 0.00000 100.000 --1 ' ' ' ' ' ' ' ' ' ' -1.00000 -1.00000 - -loop_ -_cns_mtf_bond.id[1] -_cns_mtf_bond.id[2] -1 4 -2 4 -3 4 -5 8 -6 8 -7 8 -9 12 -10 12 -11 12 -13 16 -14 16 -15 16 -17 20 -18 20 -19 20 --1 -1 - -loop_ -_cns_mtf_angle.id[1] -_cns_mtf_angle.id[2] -_cns_mtf_angle.id[3] -1 4 2 -1 4 3 -2 4 3 -5 8 6 -5 8 7 -6 8 7 -9 12 10 -9 12 11 -10 12 11 -13 16 14 -13 16 15 -14 16 15 -17 20 18 -17 20 19 -18 20 19 --1 -1 -1 - -loop_ -_cns_mtf_dihedral.id[1] -_cns_mtf_dihedral.id[2] -_cns_mtf_dihedral.id[3] -_cns_mtf_dihedral.id[4] --1 -1 -1 -1 - -loop_ -_cns_mtf_improper.id[1] -_cns_mtf_improper.id[2] -_cns_mtf_improper.id[3] -_cns_mtf_improper.id[4] --1 -1 -1 -1 - -loop_ -_cns_mtf_explicit_nonbonded_exclusion.inb --1 - -loop_ -_cns_mtf_explicit_nonbonded_exclusion.iblo -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 --1 - -loop_ -_cns_mtf_group_linked_list.first_atom_id -0 -4 -8 -12 -16 --1 - diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/tensor_dani.pdb b/src/haddock/modules/topology/topoaa/cns/toppar/tensor_dani.pdb deleted file mode 100644 index 8e98b1a06..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/tensor_dani.pdb +++ /dev/null @@ -1,25 +0,0 @@ -REMARK FILENAME="/Users/abonvin/haddock2.1/toppar/tensor_dani.pdb" -REMARK topology file for dipolar coupling calculations -REMARK DATE:19-Nov-2007 11:59:42 created by user: abonvin -REMARK VERSION:1.2 -ATOM 1 X DAN 995 3.000 0.000 0.000 1.00 0.00 DAN -ATOM 2 Y DAN 995 0.000 3.000 0.000 1.00 0.00 DAN -ATOM 3 Z DAN 995 0.000 0.000 3.000 1.00 0.00 DAN -ATOM 4 OO DAN 995 0.000 0.000 0.000 1.00 0.00 DAN -ATOM 5 X DAN 996 3.000 0.000 0.000 1.00 0.00 DAN -ATOM 6 Y DAN 996 0.000 3.000 0.000 1.00 0.00 DAN -ATOM 7 Z DAN 996 0.000 0.000 3.000 1.00 0.00 DAN -ATOM 8 OO DAN 996 0.000 0.000 0.000 1.00 0.00 DAN -ATOM 9 X DAN 997 3.000 0.000 0.000 1.00 0.00 DAN -ATOM 10 Y DAN 997 0.000 3.000 0.000 1.00 0.00 DAN -ATOM 11 Z DAN 997 0.000 0.000 3.000 1.00 0.00 DAN -ATOM 12 OO DAN 997 0.000 0.000 0.000 1.00 0.00 DAN -ATOM 13 X DAN 998 3.000 0.000 0.000 1.00 0.00 DAN -ATOM 14 Y DAN 998 0.000 3.000 0.000 1.00 0.00 DAN -ATOM 15 Z DAN 998 0.000 0.000 3.000 1.00 0.00 DAN -ATOM 16 OO DAN 998 0.000 0.000 0.000 1.00 0.00 DAN -ATOM 17 X DAN 999 3.000 0.000 0.000 1.00 0.00 DAN -ATOM 18 Y DAN 999 0.000 3.000 0.000 1.00 0.00 DAN -ATOM 19 Z DAN 999 0.000 0.000 3.000 1.00 0.00 DAN -ATOM 20 OO DAN 999 0.000 0.000 0.000 1.00 0.00 DAN -END diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/tensor_dani.psf b/src/haddock/modules/topology/topoaa/cns/toppar/tensor_dani.psf deleted file mode 100644 index 10f96d4ad..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/tensor_dani.psf +++ /dev/null @@ -1,132 +0,0 @@ -data_cns_mtf - -_cns_mtf.title -; FILENAME="/Users/abonvin/haddock2.1/toppar/tensor_dani.psf" - topology file for dipolar coupling calculations - DATE:19-Nov-2007 11:59:42 created by user: abonvin - VERSION:1.2 -; - -loop_ -_cns_mtf_atom.id -_cns_mtf_atom.segment_id -_cns_mtf_atom.residue_id -_cns_mtf_atom.residue_name -_cns_mtf_atom.atom_name -_cns_mtf_atom.chemical_type -_cns_mtf_atom.charge -_cns_mtf_atom.atom_mass -1 'DAN' '995' 'DAN' 'X' 'XX' 0.00000 100.000 -2 'DAN' '995' 'DAN' 'Y' 'YY' 0.00000 100.000 -3 'DAN' '995' 'DAN' 'Z' 'ZZ' 0.00000 100.000 -4 'DAN' '995' 'DAN' 'OO' 'OO' 0.00000 100.000 -5 'DAN' '996' 'DAN' 'X' 'XX' 0.00000 100.000 -6 'DAN' '996' 'DAN' 'Y' 'YY' 0.00000 100.000 -7 'DAN' '996' 'DAN' 'Z' 'ZZ' 0.00000 100.000 -8 'DAN' '996' 'DAN' 'OO' 'OO' 0.00000 100.000 -9 'DAN' '997' 'DAN' 'X' 'XX' 0.00000 100.000 -10 'DAN' '997' 'DAN' 'Y' 'YY' 0.00000 100.000 -11 'DAN' '997' 'DAN' 'Z' 'ZZ' 0.00000 100.000 -12 'DAN' '997' 'DAN' 'OO' 'OO' 0.00000 100.000 -13 'DAN' '998' 'DAN' 'X' 'XX' 0.00000 100.000 -14 'DAN' '998' 'DAN' 'Y' 'YY' 0.00000 100.000 -15 'DAN' '998' 'DAN' 'Z' 'ZZ' 0.00000 100.000 -16 'DAN' '998' 'DAN' 'OO' 'OO' 0.00000 100.000 -17 'DAN' '999' 'DAN' 'X' 'XX' 0.00000 100.000 -18 'DAN' '999' 'DAN' 'Y' 'YY' 0.00000 100.000 -19 'DAN' '999' 'DAN' 'Z' 'ZZ' 0.00000 100.000 -20 'DAN' '999' 'DAN' 'OO' 'OO' 0.00000 100.000 --1 ' ' ' ' ' ' ' ' ' ' -1.00000 -1.00000 - -loop_ -_cns_mtf_bond.id[1] -_cns_mtf_bond.id[2] -1 4 -2 4 -3 4 -5 8 -6 8 -7 8 -9 12 -10 12 -11 12 -13 16 -14 16 -15 16 -17 20 -18 20 -19 20 --1 -1 - -loop_ -_cns_mtf_angle.id[1] -_cns_mtf_angle.id[2] -_cns_mtf_angle.id[3] -1 4 2 -1 4 3 -2 4 3 -5 8 6 -5 8 7 -6 8 7 -9 12 10 -9 12 11 -10 12 11 -13 16 14 -13 16 15 -14 16 15 -17 20 18 -17 20 19 -18 20 19 --1 -1 -1 - -loop_ -_cns_mtf_dihedral.id[1] -_cns_mtf_dihedral.id[2] -_cns_mtf_dihedral.id[3] -_cns_mtf_dihedral.id[4] --1 -1 -1 -1 - -loop_ -_cns_mtf_improper.id[1] -_cns_mtf_improper.id[2] -_cns_mtf_improper.id[3] -_cns_mtf_improper.id[4] --1 -1 -1 -1 - -loop_ -_cns_mtf_explicit_nonbonded_exclusion.inb --1 - -loop_ -_cns_mtf_explicit_nonbonded_exclusion.iblo -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 --1 - -loop_ -_cns_mtf_group_linked_list.first_atom_id -0 -4 -8 -12 -16 --1 - diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/tensor_para.pdb b/src/haddock/modules/topology/topoaa/cns/toppar/tensor_para.pdb deleted file mode 100644 index 116555807..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/tensor_para.pdb +++ /dev/null @@ -1,45 +0,0 @@ -REMARK FILENAME="tensor_para.pdb" -REMARK topology file for dipolar coupling calculations -REMARK DATE:16-Mar-2011 11:48:12 created by user: christophe -REMARK VERSION:1.3 -ATOM 1 X XAN 990 3.000 0.000 0.000 1.00 0.00 XAN -ATOM 2 Y XAN 990 0.000 3.000 0.000 1.00 0.00 XAN -ATOM 3 Z XAN 990 0.000 0.000 3.000 1.00 0.00 XAN -ATOM 4 OO XAN 990 0.000 0.000 0.000 1.00 0.00 XAN -ATOM 5 X XAN 991 3.000 0.000 0.000 1.00 0.00 XAN -ATOM 6 Y XAN 991 0.000 3.000 0.000 1.00 0.00 XAN -ATOM 7 Z XAN 991 0.000 0.000 3.000 1.00 0.00 XAN -ATOM 8 OO XAN 991 0.000 0.000 0.000 1.00 0.00 XAN -ATOM 9 X XAN 992 3.000 0.000 0.000 1.00 0.00 XAN -ATOM 10 Y XAN 992 0.000 3.000 0.000 1.00 0.00 XAN -ATOM 11 Z XAN 992 0.000 0.000 3.000 1.00 0.00 XAN -ATOM 12 OO XAN 992 0.000 0.000 0.000 1.00 0.00 XAN -ATOM 13 X XAN 993 3.000 0.000 0.000 1.00 0.00 XAN -ATOM 14 Y XAN 993 0.000 3.000 0.000 1.00 0.00 XAN -ATOM 15 Z XAN 993 0.000 0.000 3.000 1.00 0.00 XAN -ATOM 16 OO XAN 993 0.000 0.000 0.000 1.00 0.00 XAN -ATOM 17 X XAN 994 3.000 0.000 0.000 1.00 0.00 XAN -ATOM 18 Y XAN 994 0.000 3.000 0.000 1.00 0.00 XAN -ATOM 19 Z XAN 994 0.000 0.000 3.000 1.00 0.00 XAN -ATOM 20 OO XAN 994 0.000 0.000 0.000 1.00 0.00 XAN -ATOM 21 X XAN 995 3.000 0.000 0.000 1.00 0.00 XAN -ATOM 22 Y XAN 995 0.000 3.000 0.000 1.00 0.00 XAN -ATOM 23 Z XAN 995 0.000 0.000 3.000 1.00 0.00 XAN -ATOM 24 OO XAN 995 0.000 0.000 0.000 1.00 0.00 XAN -ATOM 25 X XAN 996 3.000 0.000 0.000 1.00 0.00 XAN -ATOM 26 Y XAN 996 0.000 3.000 0.000 1.00 0.00 XAN -ATOM 27 Z XAN 996 0.000 0.000 3.000 1.00 0.00 XAN -ATOM 28 OO XAN 996 0.000 0.000 0.000 1.00 0.00 XAN -ATOM 29 X XAN 997 3.000 0.000 0.000 1.00 0.00 XAN -ATOM 30 Y XAN 997 0.000 3.000 0.000 1.00 0.00 XAN -ATOM 31 Z XAN 997 0.000 0.000 3.000 1.00 0.00 XAN -ATOM 32 OO XAN 997 0.000 0.000 0.000 1.00 0.00 XAN -ATOM 33 X XAN 998 3.000 0.000 0.000 1.00 0.00 XAN -ATOM 34 Y XAN 998 0.000 3.000 0.000 1.00 0.00 XAN -ATOM 35 Z XAN 998 0.000 0.000 3.000 1.00 0.00 XAN -ATOM 36 OO XAN 998 0.000 0.000 0.000 1.00 0.00 XAN -ATOM 37 X XAN 999 3.000 0.000 0.000 1.00 0.00 XAN -ATOM 38 Y XAN 999 0.000 3.000 0.000 1.00 0.00 XAN -ATOM 39 Z XAN 999 0.000 0.000 3.000 1.00 0.00 XAN -ATOM 40 OO XAN 999 0.000 0.000 0.000 1.00 0.00 XAN -END diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/tensor_para.psf b/src/haddock/modules/topology/topoaa/cns/toppar/tensor_para.psf deleted file mode 100644 index 253d7a5eb..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/tensor_para.psf +++ /dev/null @@ -1,207 +0,0 @@ -data_cns_mtf - -_cns_mtf.title -; FILENAME="tensor_para.psf" - topology file for dipolar coupling calculations - DATE:16-Mar-2011 11:48:12 created by user: christophe - VERSION:1.3 -; - -loop_ -_cns_mtf_atom.id -_cns_mtf_atom.segment_id -_cns_mtf_atom.residue_id -_cns_mtf_atom.residue_name -_cns_mtf_atom.atom_name -_cns_mtf_atom.chemical_type -_cns_mtf_atom.charge -_cns_mtf_atom.atom_mass -1 'XAN' '990' 'XAN' 'X' 'XX' 0.00000 100.000 -2 'XAN' '990' 'XAN' 'Y' 'YY' 0.00000 100.000 -3 'XAN' '990' 'XAN' 'Z' 'ZZ' 0.00000 100.000 -4 'XAN' '990' 'XAN' 'OO' 'OO' 0.00000 100.000 -5 'XAN' '991' 'XAN' 'X' 'XX' 0.00000 100.000 -6 'XAN' '991' 'XAN' 'Y' 'YY' 0.00000 100.000 -7 'XAN' '991' 'XAN' 'Z' 'ZZ' 0.00000 100.000 -8 'XAN' '991' 'XAN' 'OO' 'OO' 0.00000 100.000 -9 'XAN' '992' 'XAN' 'X' 'XX' 0.00000 100.000 -10 'XAN' '992' 'XAN' 'Y' 'YY' 0.00000 100.000 -11 'XAN' '992' 'XAN' 'Z' 'ZZ' 0.00000 100.000 -12 'XAN' '992' 'XAN' 'OO' 'OO' 0.00000 100.000 -13 'XAN' '993' 'XAN' 'X' 'XX' 0.00000 100.000 -14 'XAN' '993' 'XAN' 'Y' 'YY' 0.00000 100.000 -15 'XAN' '993' 'XAN' 'Z' 'ZZ' 0.00000 100.000 -16 'XAN' '993' 'XAN' 'OO' 'OO' 0.00000 100.000 -17 'XAN' '994' 'XAN' 'X' 'XX' 0.00000 100.000 -18 'XAN' '994' 'XAN' 'Y' 'YY' 0.00000 100.000 -19 'XAN' '994' 'XAN' 'Z' 'ZZ' 0.00000 100.000 -20 'XAN' '994' 'XAN' 'OO' 'OO' 0.00000 100.000 -21 'XAN' '995' 'XAN' 'X' 'XX' 0.00000 100.000 -22 'XAN' '995' 'XAN' 'Y' 'YY' 0.00000 100.000 -23 'XAN' '995' 'XAN' 'Z' 'ZZ' 0.00000 100.000 -24 'XAN' '995' 'XAN' 'OO' 'OO' 0.00000 100.000 -25 'XAN' '996' 'XAN' 'X' 'XX' 0.00000 100.000 -26 'XAN' '996' 'XAN' 'Y' 'YY' 0.00000 100.000 -27 'XAN' '996' 'XAN' 'Z' 'ZZ' 0.00000 100.000 -28 'XAN' '996' 'XAN' 'OO' 'OO' 0.00000 100.000 -29 'XAN' '997' 'XAN' 'X' 'XX' 0.00000 100.000 -30 'XAN' '997' 'XAN' 'Y' 'YY' 0.00000 100.000 -31 'XAN' '997' 'XAN' 'Z' 'ZZ' 0.00000 100.000 -32 'XAN' '997' 'XAN' 'OO' 'OO' 0.00000 100.000 -33 'XAN' '998' 'XAN' 'X' 'XX' 0.00000 100.000 -34 'XAN' '998' 'XAN' 'Y' 'YY' 0.00000 100.000 -35 'XAN' '998' 'XAN' 'Z' 'ZZ' 0.00000 100.000 -36 'XAN' '998' 'XAN' 'OO' 'OO' 0.00000 100.000 -37 'XAN' '999' 'XAN' 'X' 'XX' 0.00000 100.000 -38 'XAN' '999' 'XAN' 'Y' 'YY' 0.00000 100.000 -39 'XAN' '999' 'XAN' 'Z' 'ZZ' 0.00000 100.000 -40 'XAN' '999' 'XAN' 'OO' 'OO' 0.00000 100.000 --1 ' ' ' ' ' ' ' ' ' ' -1.00000 -1.00000 - -loop_ -_cns_mtf_bond.id[1] -_cns_mtf_bond.id[2] -1 4 -2 4 -3 4 -5 8 -6 8 -7 8 -9 12 -10 12 -11 12 -13 16 -14 16 -15 16 -17 20 -18 20 -19 20 -21 24 -22 24 -23 24 -25 28 -26 28 -27 28 -29 32 -30 32 -31 32 -33 36 -34 36 -35 36 -37 40 -38 40 -39 40 --1 -1 - -loop_ -_cns_mtf_angle.id[1] -_cns_mtf_angle.id[2] -_cns_mtf_angle.id[3] -1 4 2 -1 4 3 -2 4 3 -5 8 6 -5 8 7 -6 8 7 -9 12 10 -9 12 11 -10 12 11 -13 16 14 -13 16 15 -14 16 15 -17 20 18 -17 20 19 -18 20 19 -21 24 22 -21 24 23 -22 24 23 -25 28 26 -25 28 27 -26 28 27 -29 32 30 -29 32 31 -30 32 31 -33 36 34 -33 36 35 -34 36 35 -37 40 38 -37 40 39 -38 40 39 --1 -1 -1 - -loop_ -_cns_mtf_dihedral.id[1] -_cns_mtf_dihedral.id[2] -_cns_mtf_dihedral.id[3] -_cns_mtf_dihedral.id[4] --1 -1 -1 -1 - -loop_ -_cns_mtf_improper.id[1] -_cns_mtf_improper.id[2] -_cns_mtf_improper.id[3] -_cns_mtf_improper.id[4] --1 -1 -1 -1 - -loop_ -_cns_mtf_explicit_nonbonded_exclusion.inb --1 - -loop_ -_cns_mtf_explicit_nonbonded_exclusion.iblo -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 -0 --1 - -loop_ -_cns_mtf_group_linked_list.first_atom_id -0 -4 -8 -12 -16 -20 -24 -28 -32 -36 --1 - diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/top_axis.pro b/src/haddock/modules/topology/topoaa/cns/toppar/top_axis.pro deleted file mode 100644 index 5ced6be40..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/top_axis.pro +++ /dev/null @@ -1,50 +0,0 @@ -remark topology file for dipolar coupling calculations -set message off echo off end - -autogenerate - angles=true - dihedrals=false -end - -mass XX 100 -mass YY 100 -mass ZZ 100 -mass OO 100 - -residue ANI - group - atom X type=XX charge=0.0 end - atom Y type=YY charge=0.0 end - atom Z type=ZZ charge=0.0 end - atom OO type=OO charge=0.0 end - - bond X OO - bond Y OO - bond Z OO -end - -residue XAN - group - atom X type=XX charge=0.0 end - atom Y type=YY charge=0.0 end - atom Z type=ZZ charge=0.0 end - atom OO type=OO charge=0.0 end - - bond X OO - bond Y OO - bond Z OO -end - -residue DAN - group - atom X type=XX charge=0.0 end - atom Y type=YY charge=0.0 end - atom Z type=ZZ charge=0.0 end - atom OO type=OO charge=0.0 end - - bond X OO - bond Y OO - bond Z OO -end - -set message on echo on end diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/top_axis_dani.pro b/src/haddock/modules/topology/topoaa/cns/toppar/top_axis_dani.pro deleted file mode 100644 index a41c7f000..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/top_axis_dani.pro +++ /dev/null @@ -1,26 +0,0 @@ -remark topology file for dipolar coupling calculations -set message off echo off end - -autogenerate - angles=true - dihedrals=false -end - -mass XX 100 -mass YY 100 -mass ZZ 100 -mass OO 100 - -residue DAN - group - atom X type=XX charge=0.0 end - atom Y type=YY charge=0.0 end - atom Z type=ZZ charge=0.0 end - atom OO type=OO charge=0.0 end - - bond X OO - bond Y OO - bond Z OO -end - -set message on echo on end diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/water-allhdg5-4.param b/src/haddock/modules/topology/topoaa/cns/toppar/water-allhdg5-4.param deleted file mode 100644 index 3cc94ceda..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/water-allhdg5-4.param +++ /dev/null @@ -1,39 +0,0 @@ -remarks file toppar/water-allhdg5-4.param -remarks -remarks PARAM19.SOL (solvent parameters) -remarks =========== -remarks available: TIPS3P and DMSO model - -set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) -set message=off echo=off end - -checkversion 1.3 - -{* TIP3P model *} -{* =========== *} -BOND HT OT 450.0 0.9572 ! from TIPS3P geometry ( SHAKE w/PARAm) -BOND HT HT 0.0 1.5139 ! from TIPS3P geometry ( SHAKE w/PARAm) -ANGLE HT OT HT 55.0 104.52 ! FROM TIPS3P geometry - - - -{* original TIP3P for ALL interactions since we use OPLS for the protein *} - NONBONDED OT .1521 3.1506 .1521 3.1506 ! ALLOW WAT - !TIP3P OXYGEN PARAMETERS, adm jr., NBFIX obsolete - NONBONDED HT .0460 .4000 .0460 .4000 ! ALLOW WAT - !TIP3P HYDROGEN PARAMETERS, adm jr., NBFIX obsolete -{* *} ! DMSO parameters Alexandre Bonvin Utrecht University -{* DMSO model *} ! GROMOS parameters from Liu et al JACS 117:4363 (1995) -{* ========== *} -BOND CDMS SDMS 300.0 1.950 -BOND SDMS ODMS 350.0 1.530 - -ANGLE CDMS SDMS CDMS 110.0 97.40 -ANGLE CDMS SDMS ODMS 110.0 106.75 - -NONBONDED CDMS 0.2940 3.66 0.2940 3.66 -NONBONDED SDMS 0.2384 3.56 0.2384 3.56 -NONBONDED ODMS 0.0715 2.63 0.0715 2.63 - - -set message=$old_message echo=$old_echo end diff --git a/src/haddock/modules/topology/topoaa/cns/toppar/water-allhdg5-4.top b/src/haddock/modules/topology/topoaa/cns/toppar/water-allhdg5-4.top deleted file mode 100644 index 419614fe9..000000000 --- a/src/haddock/modules/topology/topoaa/cns/toppar/water-allhdg5-4.top +++ /dev/null @@ -1,170 +0,0 @@ -remarks file toppar/water-allhdg5-4.top -remarks -remarks TOPH19.SOL -remarks ========== -remarks topology file for solvent molecules -remarks water models available: TIP3P model - -set message ? end eval ($old_message=$result) set echo ? end eval ($old_echo=$result) -set message=off echo=off end - -checkversion 1.3 - -!!the acceptor and donor terms are just for analysis -!!================================================== - -{* default masses *} -MASS HT 1.00800! TIPS3P water hydrogen -MASS OT 15.99940 ! TIPS3P water oxygen -MASS OM 15.99940 ! oxygen in O2 and CO -MASS CM 12.01100 ! carbon in CO -MASS CH2E 14.02700! -MASS CH3E 15.03500! -MASS OH1 15.99940! hydroxy oxygen -MASS H 1.00800! hydrogen which can h-bond to neutral atom -MASS CDMS 15.03500! DMSO methyl group -MASS ODMS 15.99940! DMSO oxygen -MASS SDMS 32.06000! DMSO sulfur - - - -AUTOGENERATE ANGLES=TRUE END - -!------------------------------------------------------------------ - -RESIdue WAT { TIPS3P WATER MODEL } - GROUp - ATOM OH2 TYPE=OT CHARge= -0.834 END - ATOM H1 TYPE=HT CHARge= 0.417 END - ATOM H2 TYPE=HT CHARge= 0.417 END - - BOND OH2 H1 - BOND OH2 H2 - -END {* WAT *} - -!------------------------------------------------------------------ - -RESIdue HOH { alias of WAT, but with O instead of OH2 } - GROUp - ATOM O TYPE=OT CHARge= -0.834 END - ATOM H1 TYPE=HT CHARge= 0.417 END - ATOM H2 TYPE=HT CHARge= 0.417 END - - BOND O H1 - BOND O H2 - -END {* WAT *} - -!------------------------------------------------------------------ - -RESIdue TIP3 { alias of WAT } - GROUp - ATOM OH2 TYPE=OT CHARge= -0.834 END - ATOM H1 TYPE=HT CHARge= 0.417 END - ATOM H2 TYPE=HT CHARge= 0.417 END - - BOND OH2 H1 - BOND OH2 H2 - -END {* WAT *} - -!------------------------------------------------------------------ - -RESIdue TIP { alias of WAT } - GROUp - ATOM OH2 TYPE=OT CHARge= -0.834 END - ATOM H1 TYPE=HT CHARge= 0.417 END - ATOM H2 TYPE=HT CHARge= 0.417 END - - BOND OH2 H1 - BOND OH2 H2 - -END {* WAT *} - -!------------------------------------------------------------------ - -RESIdue DOD { deuterated water } - GROUp - ATOM O TYPE=OT CHARge= -0.834 END - ATOM D1 TYPE=HT CHARge= 0.417 END - ATOM D2 TYPE=HT CHARge= 0.417 END - - BOND O D1 - BOND O D2 - -END {* WAT *} - -!------------------------------------------------------------------ - -RESIdue O2 {* oxygen *} - GROUp - ATOM O1 TYPE=OM CHARGE= 0.021 END - ATOM O2 TYPE=OM CHARGE=-0.021 END - BOND O1 O2 -END {* O2 *} - -!------------------------------------------------------------------- - -RESIdue COM {* carbon monoxide *} - GROUp - ATOM C TYPE=CM CHARGE=0.021 END - ATOM O TYPE=OM CHARGE=-0.021 END - BOND C O -END {* CO *} - -!------------------------------------------------------------------- - -RESIdue ETH {* ethylene *} - GROUp - ATOM C2 TYPE=CH3E CHARge= 0.00 END - GROUp - ATOM C1 TYPE=CH2E CHARge= 0.25 END !# - ATOM O TYPE=OH1 CHARge=-0.65 END !# - ATOM H TYPE=H CHARge= 0.40 END !# - - BOND C2 C1 - BOND C1 O - BOND O H - - DIHEdral C2 C1 O H - - DONOr H O - - ACCEptor O " " - -END {* ETH *} - -!---------------------------------------------------------------------- - -RESIdue COH - GROUp - ATOM C TYPE=CH3E CHARge= 0.25 END - ATOM O TYPE=OH1 CHARge=-0.65 END - ATOM H TYPE=H CHARge=0.40 END - BOND C O BOND O H - DONOr H O - ACCEptor O " " -END {* COH *} - -!---------------------------------------------------------------------- - -RESIdue DMS {* DMSO *} ! Added Jan. 2002 Alexandre Bonvin - GROUp - ATOM SD TYPE=SDMS CHARge= 0.139 END - ATOM CD1 TYPE=CDMS CHARge= 0.16 END - ATOM OD TYPE=ODMS CHARge=-0.459 END - ATOM CD2 TYPE=CDMS CHARge= 0.16 END - - BOND CD1 SD - BOND CD2 SD - BOND SD OD - - ACCEptor OD " " - -END {* ETH *} - -!---------------------------------------------------------------------- - -set message=$old_message echo=$old_echo end - From 043b165aa6e476a2984cd29d59c74d07b5816842 Mon Sep 17 00:00:00 2001 From: joaomcteixeira Date: Wed, 24 Nov 2021 09:54:03 +0100 Subject: [PATCH 2/3] removes print. Closes #141 --- src/haddock/libs/libsubprocess.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/haddock/libs/libsubprocess.py b/src/haddock/libs/libsubprocess.py index 78ce99f5d..ce8c48d72 100644 --- a/src/haddock/libs/libsubprocess.py +++ b/src/haddock/libs/libsubprocess.py @@ -126,7 +126,7 @@ def run(self): 'RUN': str(self.config_path), 'TOPPAR': str(self.toppar), } - print(env) + p = subprocess.Popen( self.cns_exec, stdin=inp, From 0b7678445cf520311a261fea95faa035e1abeb80 Mon Sep 17 00:00:00 2001 From: joaomcteixeira Date: Wed, 24 Nov 2021 10:18:10 +0100 Subject: [PATCH 3/3] corrects ambig_fname var names --- src/haddock/modules/refinement/emref/__init__.py | 8 ++++---- src/haddock/modules/refinement/flexref/__init__.py | 8 ++++---- src/haddock/modules/refinement/mdref/__init__.py | 8 ++++---- src/haddock/modules/sampling/gdock/__init__.py | 2 +- src/haddock/modules/sampling/gdock/defaults.cfg | 2 +- src/haddock/modules/sampling/rigidbody/__init__.py | 8 ++++---- 6 files changed, 18 insertions(+), 18 deletions(-) diff --git a/src/haddock/modules/refinement/emref/__init__.py b/src/haddock/modules/refinement/emref/__init__.py index d9bf053ca..816417b41 100644 --- a/src/haddock/modules/refinement/emref/__init__.py +++ b/src/haddock/modules/refinement/emref/__init__.py @@ -26,7 +26,7 @@ def generate_emref( step_path, recipe_str, defaults, - ambig=None, + ambig_fname=None, ): """Generate the .inp file that will run the docking.""" # prepare the CNS header that will read the input @@ -45,8 +45,8 @@ def generate_emref( input_str = prepare_multiple_input([pdb], psf_list) - if ambig: - ambig_str = load_ambig(ambig) + if ambig_fname: + ambig_str = load_ambig(ambig_fname) else: ambig_str = "" @@ -110,7 +110,7 @@ def run(self, **params): self.path, self.recipe_str, self.params, - ambig=self.params.get('ambig', None), + ambig_fname=self.params['ambig_fname'], ) out_file = self.path / f"emref_{idx}.out" diff --git a/src/haddock/modules/refinement/flexref/__init__.py b/src/haddock/modules/refinement/flexref/__init__.py index 35b09c54f..da96be08e 100644 --- a/src/haddock/modules/refinement/flexref/__init__.py +++ b/src/haddock/modules/refinement/flexref/__init__.py @@ -26,7 +26,7 @@ def generate_flexref( step_path, recipe_str, defaults, - ambig=None, + ambig_fname=None, ): """Generate the .inp file that will run the docking.""" # prepare the CNS header that will read the input @@ -48,8 +48,8 @@ def generate_flexref( input_str = prepare_multiple_input([pdb], psf_list) - if ambig: - ambig_str = load_ambig(ambig) + if ambig_fname: + ambig_str = load_ambig(ambig_fname) else: ambig_str = "" @@ -108,7 +108,7 @@ def run(self, **params): self.path, self.recipe_str, self.params, - ambig=self.params.get('ambig', None), + ambig_fname=self.params['ambig_fname'], ) out_file = self.path / f"flexref_{idx}.out" diff --git a/src/haddock/modules/refinement/mdref/__init__.py b/src/haddock/modules/refinement/mdref/__init__.py index 63390c486..ca1e2bd9b 100644 --- a/src/haddock/modules/refinement/mdref/__init__.py +++ b/src/haddock/modules/refinement/mdref/__init__.py @@ -26,7 +26,7 @@ def generate_waterref( step_path, recipe_str, defaults, - ambig=None, + ambig_fname=None, ): """Generate the .inp file that will run the docking.""" # prepare the CNS header that will read the input @@ -45,8 +45,8 @@ def generate_waterref( input_str = prepare_multiple_input([pdb], psf_list) - if ambig: - ambig_str = load_ambig(ambig) + if ambig_fname: + ambig_str = load_ambig(ambig_fname) else: ambig_str = "" @@ -103,7 +103,7 @@ def run(self, **params): self.path, self.recipe_str, self.params, - ambig=self.params.get('ambig', None), + ambig_fname=self.params['ambig_fname'], ) out_file = self.path / f"waterref_{idx}.out" diff --git a/src/haddock/modules/sampling/gdock/__init__.py b/src/haddock/modules/sampling/gdock/__init__.py index af41147db..bea499e6f 100644 --- a/src/haddock/modules/sampling/gdock/__init__.py +++ b/src/haddock/modules/sampling/gdock/__init__.py @@ -93,7 +93,7 @@ def run(self, **params): input[chain] = chain_pdb # convert ambig to list - ambig_dic = ambig2dic(self.params.get('ambig', None)) + ambig_dic = ambig2dic(self.params['ambig_fname']) input_toml = '' + os.linesep input_toml += '[main]' + os.linesep diff --git a/src/haddock/modules/sampling/gdock/defaults.cfg b/src/haddock/modules/sampling/gdock/defaults.cfg index 340ba9a25..ad52a6dd2 100644 --- a/src/haddock/modules/sampling/gdock/defaults.cfg +++ b/src/haddock/modules/sampling/gdock/defaults.cfg @@ -1 +1 @@ -ambig = "" +ambig_fname = "" diff --git a/src/haddock/modules/sampling/rigidbody/__init__.py b/src/haddock/modules/sampling/rigidbody/__init__.py index 69558ad03..ff1604bda 100644 --- a/src/haddock/modules/sampling/rigidbody/__init__.py +++ b/src/haddock/modules/sampling/rigidbody/__init__.py @@ -26,7 +26,7 @@ def generate_docking( step_path, recipe_str, defaults, - ambig=None, + ambig_fname=None, ): """Generate the .inp file that will run the docking.""" # prepare the CNS header that will read the input @@ -49,8 +49,8 @@ def generate_docking( input_str = prepare_multiple_input(pdb_list, psf_list) - if ambig: - ambig_str = load_ambig(ambig) + if ambig_fname: + ambig_str = load_ambig(ambig_fname) else: ambig_str = "" @@ -116,7 +116,7 @@ def run(self, **params): self.path, self.recipe_str, self.params, - ambig=self.params.get('ambig', None), + ambig_fname=self.params['ambig_fname'], ) out_file = self.path / f"rigidbody_{idx}.out"