============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.3 at patch level U Status: Special UU release with Rg, paramagnetic and Z-restraints (A. Bonvin, UU 2013) ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve,J.-S.Jiang,J.M.Krahn, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, G.F.Schroeder, T.Simonson, G.L.Warren. Copyright (c) 1997-2010 Yale University ============================================================ Running on machine: hostname unknown (x86_64/Linux,64-bit) Program started by: unknown Program started at: 14:50:16 on 20-Mar-2024 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve> CNSsolve>! Parameters CNSsolve>eval ($ncores=40) EVALUATE: symbol $NCORES set to 40.0000 (real) CNSsolve>eval ($max_cpus=true) EVALUATE: symbol $MAX_CPUS set to TRUE (logical) CNSsolve>eval ($mode="local") EVALUATE: symbol $MODE set to "local" (string) CNSsolve>eval ($batch_type="slurm") EVALUATE: symbol $BATCH_TYPE set to "slurm" (string) CNSsolve>eval ($queue_limit=100) EVALUATE: symbol $QUEUE_LIMIT set to 100.000 (real) CNSsolve>eval ($concat=1) EVALUATE: symbol $CONCAT set to 1.00000 (real) CNSsolve>eval ($self_contained=false) EVALUATE: symbol $SELF_CONTAINED set to FALSE (logical) CNSsolve>eval ($clean=true) EVALUATE: symbol $CLEAN set to TRUE (logical) CNSsolve>eval ($mol_fix_origin_1=false) EVALUATE: symbol $MOL_FIX_ORIGIN_1 set to FALSE (logical) CNSsolve>eval ($mol_shape_1=false) EVALUATE: symbol $MOL_SHAPE_1 set to FALSE (logical) CNSsolve>eval ($ambig_fname="../data/1_rigidbody/e2a-hpr_air.tbl") EVALUATE: symbol $AMBIG_FNAME set to "../data/1_rigidbody/e2a-hpr_air.tbl" (string) CNSsolve>eval ($previous_ambig=false) EVALUATE: symbol $PREVIOUS_AMBIG set to FALSE (logical) CNSsolve>eval ($unambig_fname="") EVALUATE: symbol $UNAMBIG_FNAME set to "" (string) CNSsolve>eval ($hbond_fname="") EVALUATE: symbol $HBOND_FNAME set to "" (string) CNSsolve>eval ($amb_scale=50) EVALUATE: symbol $AMB_SCALE set to 50.0000 (real) CNSsolve>eval ($unamb_scale=50) EVALUATE: symbol $UNAMB_SCALE set to 50.0000 (real) CNSsolve>eval ($hbond_scale=50) EVALUATE: symbol $HBOND_SCALE set to 50.0000 (real) CNSsolve>eval ($randremoval=true) EVALUATE: symbol $RANDREMOVAL set to TRUE (logical) CNSsolve>eval ($npart=2) EVALUATE: symbol $NPART set to 2.00000 (real) CNSsolve>eval ($cmrest=false) EVALUATE: symbol $CMREST set to FALSE (logical) CNSsolve>eval ($cmtight=true) EVALUATE: symbol $CMTIGHT set to TRUE (logical) CNSsolve>eval ($kcm=1.0) EVALUATE: symbol $KCM set to 1.00000 (real) CNSsolve>eval ($ranair=false) EVALUATE: symbol $RANAIR set to FALSE (logical) CNSsolve>eval ($nrair_1=0) EVALUATE: symbol $NRAIR_1 set to 0.00000 (real) CNSsolve>eval ($nrair_2=0) EVALUATE: symbol $NRAIR_2 set to 0.00000 (real) CNSsolve>eval ($nrair_3=0) EVALUATE: symbol $NRAIR_3 set to 0.00000 (real) CNSsolve>eval ($nrair_4=0) EVALUATE: symbol $NRAIR_4 set to 0.00000 (real) CNSsolve>eval ($nrair_5=0) EVALUATE: symbol $NRAIR_5 set to 0.00000 (real) CNSsolve>eval ($nrair_6=0) EVALUATE: symbol $NRAIR_6 set to 0.00000 (real) CNSsolve>eval ($nrair_7=0) EVALUATE: symbol $NRAIR_7 set to 0.00000 (real) CNSsolve>eval ($nrair_8=0) EVALUATE: symbol $NRAIR_8 set to 0.00000 (real) CNSsolve>eval ($nrair_9=0) EVALUATE: symbol $NRAIR_9 set to 0.00000 (real) CNSsolve>eval ($nrair_10=0) EVALUATE: symbol $NRAIR_10 set to 0.00000 (real) CNSsolve>eval ($nrair_11=0) EVALUATE: symbol $NRAIR_11 set to 0.00000 (real) CNSsolve>eval ($nrair_12=0) EVALUATE: symbol $NRAIR_12 set to 0.00000 (real) CNSsolve>eval ($nrair_13=0) EVALUATE: symbol $NRAIR_13 set to 0.00000 (real) CNSsolve>eval ($nrair_14=0) EVALUATE: symbol $NRAIR_14 set to 0.00000 (real) CNSsolve>eval ($nrair_15=0) EVALUATE: symbol $NRAIR_15 set to 0.00000 (real) CNSsolve>eval ($nrair_16=0) EVALUATE: symbol $NRAIR_16 set to 0.00000 (real) CNSsolve>eval ($nrair_17=0) EVALUATE: symbol $NRAIR_17 set to 0.00000 (real) CNSsolve>eval ($nrair_18=0) EVALUATE: symbol $NRAIR_18 set to 0.00000 (real) CNSsolve>eval ($nrair_19=0) EVALUATE: symbol $NRAIR_19 set to 0.00000 (real) CNSsolve>eval ($nrair_20=0) EVALUATE: symbol $NRAIR_20 set to 0.00000 (real) CNSsolve>eval ($surfrest=false) EVALUATE: symbol $SURFREST set to FALSE (logical) CNSsolve>eval ($ksurf=1.0) EVALUATE: symbol $KSURF set to 1.00000 (real) CNSsolve>eval ($sampling=20) EVALUATE: symbol $SAMPLING set to 20.0000 (real) CNSsolve>eval ($crossdock=true) EVALUATE: symbol $CROSSDOCK set to TRUE (logical) CNSsolve>eval ($ntrials=5) EVALUATE: symbol $NTRIALS set to 5.00000 (real) CNSsolve>eval ($rotate180=true) EVALUATE: symbol $ROTATE180 set to TRUE (logical) CNSsolve>eval ($randorien=true) EVALUATE: symbol $RANDORIEN set to TRUE (logical) CNSsolve>eval ($rigidtrans=true) EVALUATE: symbol $RIGIDTRANS set to TRUE (logical) CNSsolve>eval ($iniseed=917) EVALUATE: symbol $INISEED set to 917.000 (real) CNSsolve>eval ($keepwater=false) EVALUATE: symbol $KEEPWATER set to FALSE (logical) CNSsolve>eval ($inter_rigid=1.0) EVALUATE: symbol $INTER_RIGID set to 1.00000 (real) CNSsolve>eval ($tolerance=20) EVALUATE: symbol $TOLERANCE set to 20.0000 (real) CNSsolve>eval ($log_level="quiet") EVALUATE: symbol $LOG_LEVEL set to "quiet" (string) CNSsolve>eval ($sym_on=false) EVALUATE: symbol $SYM_ON set to FALSE (logical) CNSsolve>eval ($ksym=10.0) EVALUATE: symbol $KSYM set to 10.0000 (real) CNSsolve>eval ($symtbl_fname="") EVALUATE: symbol $SYMTBL_FNAME set to "" (string) CNSsolve>eval ($numc2sym=0) EVALUATE: symbol $NUMC2SYM set to 0.00000 (real) CNSsolve>eval ($numc3sym=0) EVALUATE: symbol $NUMC3SYM set to 0.00000 (real) CNSsolve>eval ($numc4sym=0) EVALUATE: symbol $NUMC4SYM set to 0.00000 (real) CNSsolve>eval ($numc5sym=0) EVALUATE: symbol $NUMC5SYM set to 0.00000 (real) CNSsolve>eval ($numc6sym=0) EVALUATE: symbol $NUMC6SYM set to 0.00000 (real) CNSsolve>eval ($nums3sym=0) EVALUATE: symbol $NUMS3SYM set to 0.00000 (real) CNSsolve>eval ($ncs_on=false) EVALUATE: symbol $NCS_ON set to FALSE (logical) CNSsolve>eval ($kncs=1.0) EVALUATE: symbol $KNCS set to 1.00000 (real) CNSsolve>eval ($numncs=0) EVALUATE: symbol $NUMNCS set to 0.00000 (real) CNSsolve>eval ($w_dist=0.01) EVALUATE: symbol $W_DIST set to 0.100000E-01 (real) CNSsolve>eval ($w_air=0.01) EVALUATE: symbol $W_AIR set to 0.100000E-01 (real) CNSsolve>eval ($w_bsa=-0.01) EVALUATE: symbol $W_BSA set to -0.100000E-01 (real) CNSsolve>eval ($w_cdih=0.0) EVALUATE: symbol $W_CDIH set to 0.00000 (real) CNSsolve>eval ($w_dani=0.01) EVALUATE: symbol $W_DANI set to 0.100000E-01 (real) CNSsolve>eval ($w_deint=0.0) EVALUATE: symbol $W_DEINT set to 0.00000 (real) CNSsolve>eval ($w_desolv=1.0) EVALUATE: symbol $W_DESOLV set to 1.00000 (real) CNSsolve>eval ($w_elec=1.0) EVALUATE: symbol $W_ELEC set to 1.00000 (real) CNSsolve>eval ($w_lcc=-400.0) EVALUATE: symbol $W_LCC set to -400.000 (real) CNSsolve>eval ($w_rg=0.1) EVALUATE: symbol $W_RG set to 0.100000 (real) CNSsolve>eval ($w_sani=0.1) EVALUATE: symbol $W_SANI set to 0.100000 (real) CNSsolve>eval ($w_sym=0.1) EVALUATE: symbol $W_SYM set to 0.100000 (real) CNSsolve>eval ($w_vdw=0.01) EVALUATE: symbol $W_VDW set to 0.100000E-01 (real) CNSsolve>eval ($w_vean=0.1) EVALUATE: symbol $W_VEAN set to 0.100000 (real) CNSsolve>eval ($w_xpcs=0.1) EVALUATE: symbol $W_XPCS set to 0.100000 (real) CNSsolve>eval ($w_xrdc=0.1) EVALUATE: symbol $W_XRDC set to 0.100000 (real) CNSsolve>eval ($w_zres=0.1) EVALUATE: symbol $W_ZRES set to 0.100000 (real) CNSsolve>eval ($ligand_param_fname="") EVALUATE: symbol $LIGAND_PARAM_FNAME set to "" (string) CNSsolve>eval ($ligand_top_fname="") EVALUATE: symbol $LIGAND_TOP_FNAME set to "" (string) CNSsolve>eval ($elecflag=true) EVALUATE: symbol $ELECFLAG set to TRUE (logical) CNSsolve>eval ($dielec="rdie") EVALUATE: symbol $DIELEC set to "rdie" (string) CNSsolve>eval ($epsilon=10.0) EVALUATE: symbol $EPSILON set to 10.0000 (real) CNSsolve>eval ($int_1_1=1.0) EVALUATE: symbol $INT_1_1 set to 1.00000 (real) CNSsolve>eval ($int_1_2=1.0) EVALUATE: symbol $INT_1_2 set to 1.00000 (real) CNSsolve>eval ($int_1_3=1.0) EVALUATE: symbol $INT_1_3 set to 1.00000 (real) CNSsolve>eval ($int_1_4=1.0) EVALUATE: symbol $INT_1_4 set to 1.00000 (real) CNSsolve>eval ($int_1_5=1.0) EVALUATE: symbol $INT_1_5 set to 1.00000 (real) CNSsolve>eval ($int_1_6=1.0) EVALUATE: symbol $INT_1_6 set to 1.00000 (real) CNSsolve>eval ($int_1_7=1.0) EVALUATE: symbol $INT_1_7 set to 1.00000 (real) CNSsolve>eval ($int_1_8=1.0) EVALUATE: symbol $INT_1_8 set to 1.00000 (real) CNSsolve>eval ($int_1_9=1.0) EVALUATE: symbol $INT_1_9 set to 1.00000 (real) CNSsolve>eval ($int_1_10=1.0) EVALUATE: symbol $INT_1_10 set to 1.00000 (real) CNSsolve>eval ($int_1_11=1.0) EVALUATE: symbol $INT_1_11 set to 1.00000 (real) CNSsolve>eval ($int_1_12=1.0) EVALUATE: symbol $INT_1_12 set to 1.00000 (real) CNSsolve>eval ($int_1_13=1.0) EVALUATE: symbol $INT_1_13 set to 1.00000 (real) CNSsolve>eval ($int_1_14=1.0) EVALUATE: symbol $INT_1_14 set to 1.00000 (real) CNSsolve>eval ($int_1_15=1.0) EVALUATE: symbol $INT_1_15 set to 1.00000 (real) CNSsolve>eval ($int_1_16=1.0) EVALUATE: symbol $INT_1_16 set to 1.00000 (real) CNSsolve>eval ($int_1_17=1.0) EVALUATE: symbol $INT_1_17 set to 1.00000 (real) CNSsolve>eval ($int_1_18=1.0) EVALUATE: symbol $INT_1_18 set to 1.00000 (real) CNSsolve>eval ($int_1_19=1.0) EVALUATE: symbol $INT_1_19 set to 1.00000 (real) CNSsolve>eval ($int_1_20=1.0) EVALUATE: symbol $INT_1_20 set to 1.00000 (real) CNSsolve>eval ($int_2_2=1.0) EVALUATE: symbol $INT_2_2 set to 1.00000 (real) CNSsolve>eval ($int_2_3=1.0) EVALUATE: symbol $INT_2_3 set to 1.00000 (real) CNSsolve>eval ($int_2_4=1.0) EVALUATE: symbol $INT_2_4 set to 1.00000 (real) CNSsolve>eval ($int_2_5=1.0) EVALUATE: symbol $INT_2_5 set to 1.00000 (real) CNSsolve>eval ($int_2_6=1.0) EVALUATE: symbol $INT_2_6 set to 1.00000 (real) CNSsolve>eval ($int_2_7=1.0) EVALUATE: symbol $INT_2_7 set to 1.00000 (real) CNSsolve>eval ($int_2_8=1.0) EVALUATE: symbol $INT_2_8 set to 1.00000 (real) CNSsolve>eval ($int_2_9=1.0) EVALUATE: symbol $INT_2_9 set to 1.00000 (real) CNSsolve>eval ($int_2_10=1.0) EVALUATE: symbol $INT_2_10 set to 1.00000 (real) CNSsolve>eval ($int_2_11=1.0) EVALUATE: symbol $INT_2_11 set to 1.00000 (real) CNSsolve>eval ($int_2_12=1.0) EVALUATE: symbol $INT_2_12 set to 1.00000 (real) CNSsolve>eval ($int_2_13=1.0) EVALUATE: symbol $INT_2_13 set to 1.00000 (real) CNSsolve>eval ($int_2_14=1.0) EVALUATE: symbol $INT_2_14 set to 1.00000 (real) CNSsolve>eval ($int_2_15=1.0) EVALUATE: symbol $INT_2_15 set to 1.00000 (real) CNSsolve>eval ($int_2_16=1.0) EVALUATE: symbol $INT_2_16 set to 1.00000 (real) CNSsolve>eval ($int_2_17=1.0) EVALUATE: symbol $INT_2_17 set to 1.00000 (real) CNSsolve>eval ($int_2_18=1.0) EVALUATE: symbol $INT_2_18 set to 1.00000 (real) CNSsolve>eval ($int_2_19=1.0) EVALUATE: symbol $INT_2_19 set to 1.00000 (real) CNSsolve>eval ($int_2_20=1.0) EVALUATE: symbol $INT_2_20 set to 1.00000 (real) CNSsolve>eval ($int_3_3=1.0) EVALUATE: symbol $INT_3_3 set to 1.00000 (real) CNSsolve>eval ($int_3_4=1.0) EVALUATE: symbol $INT_3_4 set to 1.00000 (real) CNSsolve>eval ($int_3_5=1.0) EVALUATE: symbol $INT_3_5 set to 1.00000 (real) CNSsolve>eval ($int_3_6=1.0) EVALUATE: symbol $INT_3_6 set to 1.00000 (real) CNSsolve>eval ($int_3_7=1.0) EVALUATE: symbol $INT_3_7 set to 1.00000 (real) CNSsolve>eval ($int_3_8=1.0) EVALUATE: symbol $INT_3_8 set to 1.00000 (real) CNSsolve>eval ($int_3_9=1.0) EVALUATE: symbol $INT_3_9 set to 1.00000 (real) CNSsolve>eval ($int_3_10=1.0) EVALUATE: symbol $INT_3_10 set to 1.00000 (real) CNSsolve>eval ($int_3_11=1.0) EVALUATE: symbol $INT_3_11 set to 1.00000 (real) CNSsolve>eval ($int_3_12=1.0) EVALUATE: symbol $INT_3_12 set to 1.00000 (real) CNSsolve>eval ($int_3_13=1.0) EVALUATE: symbol $INT_3_13 set to 1.00000 (real) CNSsolve>eval ($int_3_14=1.0) EVALUATE: symbol $INT_3_14 set to 1.00000 (real) CNSsolve>eval ($int_3_15=1.0) EVALUATE: symbol $INT_3_15 set to 1.00000 (real) CNSsolve>eval ($int_3_16=1.0) EVALUATE: symbol $INT_3_16 set to 1.00000 (real) CNSsolve>eval ($int_3_17=1.0) EVALUATE: symbol $INT_3_17 set to 1.00000 (real) CNSsolve>eval ($int_3_18=1.0) EVALUATE: symbol $INT_3_18 set to 1.00000 (real) CNSsolve>eval ($int_3_19=1.0) EVALUATE: symbol $INT_3_19 set to 1.00000 (real) CNSsolve>eval ($int_3_20=1.0) EVALUATE: symbol $INT_3_20 set to 1.00000 (real) CNSsolve>eval ($int_4_4=1.0) EVALUATE: symbol $INT_4_4 set to 1.00000 (real) CNSsolve>eval ($int_4_5=1.0) EVALUATE: symbol $INT_4_5 set to 1.00000 (real) CNSsolve>eval ($int_4_6=1.0) EVALUATE: symbol $INT_4_6 set to 1.00000 (real) CNSsolve>eval ($int_4_7=1.0) EVALUATE: symbol $INT_4_7 set to 1.00000 (real) CNSsolve>eval ($int_4_8=1.0) EVALUATE: symbol $INT_4_8 set to 1.00000 (real) CNSsolve>eval ($int_4_9=1.0) EVALUATE: symbol $INT_4_9 set to 1.00000 (real) CNSsolve>eval ($int_4_10=1.0) EVALUATE: symbol $INT_4_10 set to 1.00000 (real) CNSsolve>eval ($int_4_11=1.0) EVALUATE: symbol $INT_4_11 set to 1.00000 (real) CNSsolve>eval ($int_4_12=1.0) EVALUATE: symbol $INT_4_12 set to 1.00000 (real) CNSsolve>eval ($int_4_13=1.0) EVALUATE: symbol $INT_4_13 set to 1.00000 (real) CNSsolve>eval ($int_4_14=1.0) EVALUATE: symbol $INT_4_14 set to 1.00000 (real) CNSsolve>eval ($int_4_15=1.0) EVALUATE: symbol $INT_4_15 set to 1.00000 (real) CNSsolve>eval ($int_4_16=1.0) EVALUATE: symbol $INT_4_16 set to 1.00000 (real) CNSsolve>eval ($int_4_17=1.0) EVALUATE: symbol $INT_4_17 set to 1.00000 (real) CNSsolve>eval ($int_4_18=1.0) EVALUATE: symbol $INT_4_18 set to 1.00000 (real) CNSsolve>eval ($int_4_19=1.0) EVALUATE: symbol $INT_4_19 set to 1.00000 (real) CNSsolve>eval ($int_4_20=1.0) EVALUATE: symbol $INT_4_20 set to 1.00000 (real) CNSsolve>eval ($int_5_5=1.0) EVALUATE: symbol $INT_5_5 set to 1.00000 (real) CNSsolve>eval ($int_5_6=1.0) EVALUATE: symbol $INT_5_6 set to 1.00000 (real) CNSsolve>eval ($int_5_7=1.0) EVALUATE: symbol $INT_5_7 set to 1.00000 (real) CNSsolve>eval ($int_5_8=1.0) EVALUATE: symbol $INT_5_8 set to 1.00000 (real) CNSsolve>eval ($int_5_9=1.0) EVALUATE: symbol $INT_5_9 set to 1.00000 (real) CNSsolve>eval ($int_5_10=1.0) EVALUATE: symbol $INT_5_10 set to 1.00000 (real) CNSsolve>eval ($int_5_11=1.0) EVALUATE: symbol $INT_5_11 set to 1.00000 (real) CNSsolve>eval ($int_5_12=1.0) EVALUATE: symbol $INT_5_12 set to 1.00000 (real) CNSsolve>eval ($int_5_13=1.0) EVALUATE: symbol $INT_5_13 set to 1.00000 (real) CNSsolve>eval ($int_5_14=1.0) EVALUATE: symbol $INT_5_14 set to 1.00000 (real) CNSsolve>eval ($int_5_15=1.0) EVALUATE: symbol $INT_5_15 set to 1.00000 (real) CNSsolve>eval ($int_5_16=1.0) EVALUATE: symbol $INT_5_16 set to 1.00000 (real) CNSsolve>eval ($int_5_17=1.0) EVALUATE: symbol $INT_5_17 set to 1.00000 (real) CNSsolve>eval ($int_5_18=1.0) EVALUATE: symbol $INT_5_18 set to 1.00000 (real) CNSsolve>eval ($int_5_19=1.0) EVALUATE: symbol $INT_5_19 set to 1.00000 (real) CNSsolve>eval ($int_5_20=1.0) EVALUATE: symbol $INT_5_20 set to 1.00000 (real) CNSsolve>eval ($int_6_6=1.0) EVALUATE: symbol $INT_6_6 set to 1.00000 (real) CNSsolve>eval ($int_6_7=1.0) EVALUATE: symbol $INT_6_7 set to 1.00000 (real) CNSsolve>eval ($int_6_8=1.0) EVALUATE: symbol $INT_6_8 set to 1.00000 (real) CNSsolve>eval ($int_6_9=1.0) EVALUATE: symbol $INT_6_9 set to 1.00000 (real) CNSsolve>eval ($int_6_10=1.0) EVALUATE: symbol $INT_6_10 set to 1.00000 (real) CNSsolve>eval ($int_6_11=1.0) EVALUATE: symbol $INT_6_11 set to 1.00000 (real) CNSsolve>eval ($int_6_12=1.0) EVALUATE: symbol $INT_6_12 set to 1.00000 (real) CNSsolve>eval ($int_6_13=1.0) EVALUATE: symbol $INT_6_13 set to 1.00000 (real) CNSsolve>eval ($int_6_14=1.0) EVALUATE: symbol $INT_6_14 set to 1.00000 (real) CNSsolve>eval ($int_6_15=1.0) EVALUATE: symbol $INT_6_15 set to 1.00000 (real) CNSsolve>eval ($int_6_16=1.0) EVALUATE: symbol $INT_6_16 set to 1.00000 (real) CNSsolve>eval ($int_6_17=1.0) EVALUATE: symbol $INT_6_17 set to 1.00000 (real) CNSsolve>eval ($int_6_18=1.0) EVALUATE: symbol $INT_6_18 set to 1.00000 (real) CNSsolve>eval ($int_6_19=1.0) EVALUATE: symbol $INT_6_19 set to 1.00000 (real) CNSsolve>eval ($int_6_20=1.0) EVALUATE: symbol $INT_6_20 set to 1.00000 (real) CNSsolve>eval ($int_7_7=1.0) EVALUATE: symbol $INT_7_7 set to 1.00000 (real) CNSsolve>eval ($int_7_8=1.0) EVALUATE: symbol $INT_7_8 set to 1.00000 (real) CNSsolve>eval ($int_7_9=1.0) EVALUATE: symbol $INT_7_9 set to 1.00000 (real) CNSsolve>eval ($int_7_10=1.0) EVALUATE: symbol $INT_7_10 set to 1.00000 (real) CNSsolve>eval ($int_7_11=1.0) EVALUATE: symbol $INT_7_11 set to 1.00000 (real) CNSsolve>eval ($int_7_12=1.0) EVALUATE: symbol $INT_7_12 set to 1.00000 (real) CNSsolve>eval ($int_7_13=1.0) EVALUATE: symbol $INT_7_13 set to 1.00000 (real) CNSsolve>eval ($int_7_14=1.0) EVALUATE: symbol $INT_7_14 set to 1.00000 (real) CNSsolve>eval ($int_7_15=1.0) EVALUATE: symbol $INT_7_15 set to 1.00000 (real) CNSsolve>eval ($int_7_16=1.0) EVALUATE: symbol $INT_7_16 set to 1.00000 (real) CNSsolve>eval ($int_7_17=1.0) EVALUATE: symbol $INT_7_17 set to 1.00000 (real) CNSsolve>eval ($int_7_18=1.0) EVALUATE: symbol $INT_7_18 set to 1.00000 (real) CNSsolve>eval ($int_7_19=1.0) EVALUATE: symbol $INT_7_19 set to 1.00000 (real) CNSsolve>eval ($int_8_8=1.0) EVALUATE: symbol $INT_8_8 set to 1.00000 (real) CNSsolve>eval ($int_8_9=1.0) EVALUATE: symbol $INT_8_9 set to 1.00000 (real) CNSsolve>eval ($int_7_20=1.0) EVALUATE: symbol $INT_7_20 set to 1.00000 (real) CNSsolve>eval ($int_8_10=1.0) EVALUATE: symbol $INT_8_10 set to 1.00000 (real) CNSsolve>eval ($int_8_11=1.0) EVALUATE: symbol $INT_8_11 set to 1.00000 (real) CNSsolve>eval ($int_8_12=1.0) EVALUATE: symbol $INT_8_12 set to 1.00000 (real) CNSsolve>eval ($int_8_13=1.0) EVALUATE: symbol $INT_8_13 set to 1.00000 (real) CNSsolve>eval ($int_8_14=1.0) EVALUATE: symbol $INT_8_14 set to 1.00000 (real) CNSsolve>eval ($int_8_15=1.0) EVALUATE: symbol $INT_8_15 set to 1.00000 (real) CNSsolve>eval ($int_8_16=1.0) EVALUATE: symbol $INT_8_16 set to 1.00000 (real) CNSsolve>eval ($int_8_17=1.0) EVALUATE: symbol $INT_8_17 set to 1.00000 (real) CNSsolve>eval ($int_8_18=1.0) EVALUATE: symbol $INT_8_18 set to 1.00000 (real) CNSsolve>eval ($int_8_19=1.0) EVALUATE: symbol $INT_8_19 set to 1.00000 (real) CNSsolve>eval ($int_8_20=1.0) EVALUATE: symbol $INT_8_20 set to 1.00000 (real) CNSsolve>eval ($int_9_11=1.0) EVALUATE: symbol $INT_9_11 set to 1.00000 (real) CNSsolve>eval ($int_9_12=1.0) EVALUATE: symbol $INT_9_12 set to 1.00000 (real) CNSsolve>eval ($int_9_13=1.0) EVALUATE: symbol $INT_9_13 set to 1.00000 (real) CNSsolve>eval ($int_9_14=1.0) EVALUATE: symbol $INT_9_14 set to 1.00000 (real) CNSsolve>eval ($int_9_15=1.0) EVALUATE: symbol $INT_9_15 set to 1.00000 (real) CNSsolve>eval ($int_9_16=1.0) EVALUATE: symbol $INT_9_16 set to 1.00000 (real) CNSsolve>eval ($int_9_17=1.0) EVALUATE: symbol $INT_9_17 set to 1.00000 (real) CNSsolve>eval ($int_9_18=1.0) EVALUATE: symbol $INT_9_18 set to 1.00000 (real) CNSsolve>eval ($int_9_19=1.0) EVALUATE: symbol $INT_9_19 set to 1.00000 (real) CNSsolve>eval ($int_9_20=1.0) EVALUATE: symbol $INT_9_20 set to 1.00000 (real) CNSsolve>eval ($int_9_9=1.0) EVALUATE: symbol $INT_9_9 set to 1.00000 (real) CNSsolve>eval ($int_9_10=1.0) EVALUATE: symbol $INT_9_10 set to 1.00000 (real) CNSsolve>eval ($int_10_10=1.0) EVALUATE: symbol $INT_10_10 set to 1.00000 (real) CNSsolve>eval ($int_10_11=1.0) EVALUATE: symbol $INT_10_11 set to 1.00000 (real) CNSsolve>eval ($int_10_12=1.0) EVALUATE: symbol $INT_10_12 set to 1.00000 (real) CNSsolve>eval ($int_10_13=1.0) EVALUATE: symbol $INT_10_13 set to 1.00000 (real) CNSsolve>eval ($int_10_14=1.0) EVALUATE: symbol $INT_10_14 set to 1.00000 (real) CNSsolve>eval ($int_10_15=1.0) EVALUATE: symbol $INT_10_15 set to 1.00000 (real) CNSsolve>eval ($int_10_16=1.0) EVALUATE: symbol $INT_10_16 set to 1.00000 (real) CNSsolve>eval ($int_10_17=1.0) EVALUATE: symbol $INT_10_17 set to 1.00000 (real) CNSsolve>eval ($int_10_18=1.0) EVALUATE: symbol $INT_10_18 set to 1.00000 (real) CNSsolve>eval ($int_10_19=1.0) EVALUATE: symbol $INT_10_19 set to 1.00000 (real) CNSsolve>eval ($int_10_20=1.0) EVALUATE: symbol $INT_10_20 set to 1.00000 (real) CNSsolve>eval ($int_11_11=1.0) EVALUATE: symbol $INT_11_11 set to 1.00000 (real) CNSsolve>eval ($int_11_12=1.0) EVALUATE: symbol $INT_11_12 set to 1.00000 (real) CNSsolve>eval ($int_11_13=1.0) EVALUATE: symbol $INT_11_13 set to 1.00000 (real) CNSsolve>eval ($int_11_14=1.0) EVALUATE: symbol $INT_11_14 set to 1.00000 (real) CNSsolve>eval ($int_11_15=1.0) EVALUATE: symbol $INT_11_15 set to 1.00000 (real) CNSsolve>eval ($int_11_16=1.0) EVALUATE: symbol $INT_11_16 set to 1.00000 (real) CNSsolve>eval ($int_11_17=1.0) EVALUATE: symbol $INT_11_17 set to 1.00000 (real) CNSsolve>eval ($int_11_18=1.0) EVALUATE: symbol $INT_11_18 set to 1.00000 (real) CNSsolve>eval ($int_11_19=1.0) EVALUATE: symbol $INT_11_19 set to 1.00000 (real) CNSsolve>eval ($int_11_20=1.0) EVALUATE: symbol $INT_11_20 set to 1.00000 (real) CNSsolve>eval ($int_12_12=1.0) EVALUATE: symbol $INT_12_12 set to 1.00000 (real) CNSsolve>eval ($int_12_13=1.0) EVALUATE: symbol $INT_12_13 set to 1.00000 (real) CNSsolve>eval ($int_12_14=1.0) EVALUATE: symbol $INT_12_14 set to 1.00000 (real) CNSsolve>eval ($int_12_15=1.0) EVALUATE: symbol $INT_12_15 set to 1.00000 (real) CNSsolve>eval ($int_12_16=1.0) EVALUATE: symbol $INT_12_16 set to 1.00000 (real) CNSsolve>eval ($int_12_17=1.0) EVALUATE: symbol $INT_12_17 set to 1.00000 (real) CNSsolve>eval ($int_12_18=1.0) EVALUATE: symbol $INT_12_18 set to 1.00000 (real) CNSsolve>eval ($int_12_19=1.0) EVALUATE: symbol $INT_12_19 set to 1.00000 (real) CNSsolve>eval ($int_12_20=1.0) EVALUATE: symbol $INT_12_20 set to 1.00000 (real) CNSsolve>eval ($int_13_13=1.0) EVALUATE: symbol $INT_13_13 set to 1.00000 (real) CNSsolve>eval ($int_13_14=1.0) EVALUATE: symbol $INT_13_14 set to 1.00000 (real) CNSsolve>eval ($int_13_15=1.0) EVALUATE: symbol $INT_13_15 set to 1.00000 (real) CNSsolve>eval ($int_13_16=1.0) EVALUATE: symbol $INT_13_16 set to 1.00000 (real) CNSsolve>eval ($int_13_17=1.0) EVALUATE: symbol $INT_13_17 set to 1.00000 (real) CNSsolve>eval ($int_13_18=1.0) EVALUATE: symbol $INT_13_18 set to 1.00000 (real) CNSsolve>eval ($int_13_19=1.0) EVALUATE: symbol $INT_13_19 set to 1.00000 (real) CNSsolve>eval ($int_13_20=1.0) EVALUATE: symbol $INT_13_20 set to 1.00000 (real) CNSsolve>eval ($int_14_14=1.0) EVALUATE: symbol $INT_14_14 set to 1.00000 (real) CNSsolve>eval ($int_14_15=1.0) EVALUATE: symbol $INT_14_15 set to 1.00000 (real) CNSsolve>eval ($int_14_16=1.0) EVALUATE: symbol $INT_14_16 set to 1.00000 (real) CNSsolve>eval ($int_14_17=1.0) EVALUATE: symbol $INT_14_17 set to 1.00000 (real) CNSsolve>eval ($int_14_18=1.0) EVALUATE: symbol $INT_14_18 set to 1.00000 (real) CNSsolve>eval ($int_14_19=1.0) EVALUATE: symbol $INT_14_19 set to 1.00000 (real) CNSsolve>eval ($int_14_20=1.0) EVALUATE: symbol $INT_14_20 set to 1.00000 (real) CNSsolve>eval ($int_15_15=1.0) EVALUATE: symbol $INT_15_15 set to 1.00000 (real) CNSsolve>eval ($int_15_16=1.0) EVALUATE: symbol $INT_15_16 set to 1.00000 (real) CNSsolve>eval ($int_15_17=1.0) EVALUATE: symbol $INT_15_17 set to 1.00000 (real) CNSsolve>eval ($int_15_18=1.0) EVALUATE: symbol $INT_15_18 set to 1.00000 (real) CNSsolve>eval ($int_15_19=1.0) EVALUATE: symbol $INT_15_19 set to 1.00000 (real) CNSsolve>eval ($int_15_20=1.0) EVALUATE: symbol $INT_15_20 set to 1.00000 (real) CNSsolve>eval ($int_16_16=1.0) EVALUATE: symbol $INT_16_16 set to 1.00000 (real) CNSsolve>eval ($int_16_17=1.0) EVALUATE: symbol $INT_16_17 set to 1.00000 (real) CNSsolve>eval ($int_16_18=1.0) EVALUATE: symbol $INT_16_18 set to 1.00000 (real) CNSsolve>eval ($int_16_19=1.0) EVALUATE: symbol $INT_16_19 set to 1.00000 (real) CNSsolve>eval ($int_16_20=1.0) EVALUATE: symbol $INT_16_20 set to 1.00000 (real) CNSsolve>eval ($int_17_17=1.0) EVALUATE: symbol $INT_17_17 set to 1.00000 (real) CNSsolve>eval ($int_17_18=1.0) EVALUATE: symbol $INT_17_18 set to 1.00000 (real) CNSsolve>eval ($int_17_19=1.0) EVALUATE: symbol $INT_17_19 set to 1.00000 (real) CNSsolve>eval ($int_17_20=1.0) EVALUATE: symbol $INT_17_20 set to 1.00000 (real) CNSsolve>eval ($int_18_18=1.0) EVALUATE: symbol $INT_18_18 set to 1.00000 (real) CNSsolve>eval ($int_18_19=1.0) EVALUATE: symbol $INT_18_19 set to 1.00000 (real) CNSsolve>eval ($int_18_20=1.0) EVALUATE: symbol $INT_18_20 set to 1.00000 (real) CNSsolve>eval ($int_19_19=1.0) EVALUATE: symbol $INT_19_19 set to 1.00000 (real) CNSsolve>eval ($int_19_20=1.0) EVALUATE: symbol $INT_19_20 set to 1.00000 (real) CNSsolve>eval ($int_20_20=1.0) EVALUATE: symbol $INT_20_20 set to 1.00000 (real) CNSsolve>eval ($mol_fix_origin_2=false) EVALUATE: symbol $MOL_FIX_ORIGIN_2 set to FALSE (logical) CNSsolve>eval ($mol_shape_2=false) EVALUATE: symbol $MOL_SHAPE_2 set to FALSE (logical) CNSsolve>eval ($ambig_fname="../data/1_rigidbody/e2a-hpr_air.tbl") EVALUATE: symbol $AMBIG_FNAME set to "../data/1_rigidbody/e2a-hpr_air.tbl" (string) CNSsolve> CNSsolve>! Input structure CNSsolve>structure STRUcture> @@../0_topoaa/e2aP_1F3G_haddock.psf ASSFIL: file e2aP_1F3G_haddock.psf opened. STRUcture>data_cns_mtf REMARKS FILENAME="e2aP_1F3G_haddock.psf" REMARKS DATE:20-Mar-2024 14:50:15 created by user: unknown REMARKS VERSION:1.3U Status of internal molecular topology database: -> NATOM= 1368(MAXA= 1000000) NBOND= 1383(MAXB= 1000000) -> NTHETA= 1990(MAXT= 2000000) NGRP= 150(MAXGRP= 1000000) -> NPHI= 3516(MAXP= 2000000) NIMPHI= 598(MAXIMP= 1000000) -> NNB= 42(MAXNB= 1000000) STRUcture> STRUcture>end CNSsolve>structure STRUcture> @@../0_topoaa/hpr_ensemble_1_haddock.psf ASSFIL: file hpr_ensemble_1_haddock.psf opened. STRUcture>data_cns_mtf REMARKS FILENAME="hpr_ensemble_1_haddock.psf" REMARKS DATE:20-Mar-2024 14:50:14 created by user: unknown REMARKS VERSION:1.3U Status of internal molecular topology database: -> NATOM= 2150(MAXA= 1000000) NBOND= 2172(MAXB= 1000000) -> NTHETA= 3120(MAXT= 2000000) NGRP= 235(MAXGRP= 1000000) -> NPHI= 5555(MAXP= 2000000) NIMPHI= 944(MAXIMP= 1000000) -> NNB= 66(MAXNB= 1000000) STRUcture> STRUcture>end CNSsolve>coor @@../0_topoaa/e2aP_1F3G_haddock.pdb ASSFIL: file e2aP_1F3G_haddock.pdb opened. COOR>REMARK FILENAME="e2aP_1F3G_haddock.pdb" COOR>REMARK DATE:20-Mar-2024 14:50:15 created by user: unknown COOR>REMARK VERSION:1.3U COOR>ATOM 1 N THR A 19 50.850 48.967 11.756 1.00 15.00 A N COOR>ATOM 2 HN THR A 19 50.681 49.882 12.063 1.00 15.00 A H %READC-WRN: still 782 missing coordinates (in selected subset) CNSsolve>eval ($input_pdb_filename_1="../0_topoaa/e2aP_1F3G_haddock.pdb") EVALUATE: symbol $INPUT_PDB_FILENAME_1 set to "../0_topoaa/e2aP_1F3G_haddock.pdb" (string) CNSsolve>coor @@../0_topoaa/hpr_ensemble_1_haddock.pdb ASSFIL: file hpr_ensemble_1_haddock.pdb opened. COOR>REMARK FILENAME="hpr_ensemble_1_haddock.pdb" COOR>REMARK DATE:20-Mar-2024 14:50:14 created by user: unknown COOR>REMARK VERSION:1.3U COOR>ATOM 1 N MET B 1 3.315 8.470 -13.254 1.00 15.00 B N COOR>ATOM 2 HN MET B 1 3.400 9.438 -13.378 1.00 15.00 B H CNSsolve>eval ($input_pdb_filename_2="../0_topoaa/hpr_ensemble_1_haddock.pdb") EVALUATE: symbol $INPUT_PDB_FILENAME_2 set to "../0_topoaa/hpr_ensemble_1_haddock.pdb" (string) CNSsolve>eval ($ncomponents=2) EVALUATE: symbol $NCOMPONENTS set to 2.00000 (real) CNSsolve>eval ($seed=299) EVALUATE: symbol $SEED set to 299.000 (real) CNSsolve> CNSsolve>! Output structure CNSsolve>eval ($output_pdb_filename="rigidbody_1.pdb") EVALUATE: symbol $OUTPUT_PDB_FILENAME set to "rigidbody_1.pdb" (string) CNSsolve>eval ($count=1) EVALUATE: symbol $COUNT set to 1.00000 (real) CNSsolve>eval ($prot_segid_1="A") EVALUATE: symbol $PROT_SEGID_1 set to "A" (string) CNSsolve>eval ($prot_segid_2="B") EVALUATE: symbol $PROT_SEGID_2 set to "B" (string) CNSsolve>! rigidbody.cns CNSsolve>! The basic rigid-body docking CNS script for HADDOCK3 with support only CNSsolve>! for distance-based restraints and symmetry restrainted CNSsolve>! CNSsolve>! *********************************************************************** CNSsolve>! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * CNSsolve>! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. * CNSsolve>! * All rights reserved. * CNSsolve>! * This code is part of the HADDOCK software and governed by its * CNSsolve>! * license. Please see the LICENSE file that should have been included * CNSsolve>! * as part of this package. * CNSsolve>! *********************************************************************** CNSsolve> CNSsolve>if ( $log_level = "verbose" ) then NEXTCD: condition evaluated as false CNSsolve> set message=normal echo=on end CNSsolve>elseif ( $log_level = "normal" ) then NEXTCD: condition evaluated as false CNSsolve> set message=normal echo=off end CNSsolve>else CNSsolve> set message=off echo=off end MISCOM: file does not exist %PARRDR-info: duplication of nonbonded entry H %PARRDR-info: duplication of nonbonded entry HA %PARRDR-info: duplication of nonbonded entry HC %PARRDR-info: duplication of nonbonded entry HO %PARRDR-info: duplication of nonbonded entry HO %PARRDR-info: duplication of nonbonded entry HO %PARRDR-info: duplication of nonbonded entry HN %PARRDR-info: duplication of nonbonded entry HA %PARRDR-info: duplication of nonbonded entry HA %PARRDR-info: duplication of nonbonded entry H %PARRDR-info: duplication of nonbonded entry HA %PARRDR-info: duplication of nonbonded entry HC %PARRDR-info: duplication of nonbonded entry HO %PARRDR-info: duplication of nonbonded entry HO %PARRDR-info: duplication of nonbonded entry HO %PARRDR-info: duplication of nonbonded entry HN %PARRDR-info: duplication of nonbonded entry HA %PARRDR-info: duplication of nonbonded entry HA CNSsolve>inline @MODULE:read_noes.cns ! rigidbody version with only distance restraints support ASSFIL: file read_noes.cns opened. CNSsolve>! read_data.cns CNSsolve>! Read the various restraints data CNSsolve>! In this version only distance-based restraints CNSsolve>! CNSsolve>! *********************************************************************** CNSsolve>! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * CNSsolve>! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. * CNSsolve>! * All rights reserved. * CNSsolve>! * This code is part of the HADDOCK software and governed by its * CNSsolve>! * license. Please see the LICENSE file that should have been included * CNSsolve>! * as part of this package. * CNSsolve>! *********************************************************************** CNSsolve>! CNSsolve>!NOEs, hbonds CNSsolve>noe NOE> reset NOE> nrestraints = 12000000 ! allocate space for NOEs NOE: allocating space for ******* restraints. NOE> ceiling 1000 NOE>end CNSsolve> CNSsolve>evaluate ($filenam0 = $ambig_fname + "_" + encode($count)) EVALUATE: symbol $FILENAM0 set to "../data/1_rigidbody/e2a-hpr_air.tbl_1" (string) CNSsolve> CNSsolve>fileexist $filenam0 end MISCOM: file does not exist CNSsolve>if ($result eq false) then NEXTCD: condition evaluated as true CNSsolve> evaluate ($filenam0 = $ambig_fname) EVALUATE: symbol $FILENAM0 set to "../data/1_rigidbody/e2a-hpr_air.tbl" (string) CNSsolve>end if CNSsolve> CNSsolve>fileexist $filenam0 end MISCOM: file exists CNSsolve>if ($result eq true) then NEXTCD: condition evaluated as true CNSsolve> noe class ambi @@$filenam0 end ASSFIL: file e2a-hpr_air.tbl opened. NOE>! HADDOCK AIR restraints for 1st partner NOE>! NOE>assign ( resid 38 and segid A) SELRPN: 9 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 15 and segid B) SELRPN> or SELRPN> ( resid 16 and segid B) SELRPN> or SELRPN> ( resid 17 and segid B) SELRPN> or SELRPN> ( resid 20 and segid B) SELRPN> or SELRPN> ( resid 48 and segid B) SELRPN> or SELRPN> ( resid 51 and segid B) SELRPN> or SELRPN> ( resid 52 and segid B) SELRPN> or SELRPN> ( resid 54 and segid B) SELRPN> or SELRPN> ( resid 56 and segid B) SELRPN> or SELRPN> ( resid 12 and segid B) SELRPN> or SELRPN> ( resid 21 and segid B) SELRPN> or SELRPN> ( resid 24 and segid B) SELRPN> or SELRPN> ( resid 47 and segid B) SELRPN> or SELRPN> ( resid 49 and segid B) SELRPN> or SELRPN> ( resid 57 and segid B) SELRPN> or SELRPN> ( resid 85 and segid B) SELRPN> ) 2.0 2.0 0.0 SELRPN: 171 atoms have been selected out of 2150 NOE>! NOE>assign ( resid 40 and segid A) SELRPN: 8 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 15 and segid B) SELRPN> or SELRPN> ( resid 16 and segid B) SELRPN> or SELRPN> ( resid 17 and segid B) SELRPN> or SELRPN> ( resid 20 and segid B) SELRPN> or SELRPN> ( resid 48 and segid B) SELRPN> or SELRPN> ( resid 51 and segid B) SELRPN> or SELRPN> ( resid 52 and segid B) SELRPN> or SELRPN> ( resid 54 and segid B) SELRPN> or SELRPN> ( resid 56 and segid B) SELRPN> or SELRPN> ( resid 12 and segid B) SELRPN> or SELRPN> ( resid 21 and segid B) SELRPN> or SELRPN> ( resid 24 and segid B) SELRPN> or SELRPN> ( resid 47 and segid B) SELRPN> or SELRPN> ( resid 49 and segid B) SELRPN> or SELRPN> ( resid 57 and segid B) SELRPN> or SELRPN> ( resid 85 and segid B) SELRPN> ) 2.0 2.0 0.0 SELRPN: 171 atoms have been selected out of 2150 NOE>! NOE>assign ( resid 45 and segid A) SELRPN: 9 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 15 and segid B) SELRPN> or SELRPN> ( resid 16 and segid B) SELRPN> or SELRPN> ( resid 17 and segid B) SELRPN> or SELRPN> ( resid 20 and segid B) SELRPN> or SELRPN> ( resid 48 and segid B) SELRPN> or SELRPN> ( resid 51 and segid B) SELRPN> or SELRPN> ( resid 52 and segid B) SELRPN> or SELRPN> ( resid 54 and segid B) SELRPN> or SELRPN> ( resid 56 and segid B) SELRPN> or SELRPN> ( resid 12 and segid B) SELRPN> or SELRPN> ( resid 21 and segid B) SELRPN> or SELRPN> ( resid 24 and segid B) SELRPN> or SELRPN> ( resid 47 and segid B) SELRPN> or SELRPN> ( resid 49 and segid B) SELRPN> or SELRPN> ( resid 57 and segid B) SELRPN> or SELRPN> ( resid 85 and segid B) SELRPN> ) 2.0 2.0 0.0 SELRPN: 171 atoms have been selected out of 2150 NOE>! NOE>assign ( resid 46 and segid A) SELRPN: 8 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 15 and segid B) SELRPN> or SELRPN> ( resid 16 and segid B) SELRPN> or SELRPN> ( resid 17 and segid B) SELRPN> or SELRPN> ( resid 20 and segid B) SELRPN> or SELRPN> ( resid 48 and segid B) SELRPN> or SELRPN> ( resid 51 and segid B) SELRPN> or SELRPN> ( resid 52 and segid B) SELRPN> or SELRPN> ( resid 54 and segid B) SELRPN> or SELRPN> ( resid 56 and segid B) SELRPN> or SELRPN> ( resid 12 and segid B) SELRPN> or SELRPN> ( resid 21 and segid B) SELRPN> or SELRPN> ( resid 24 and segid B) SELRPN> or SELRPN> ( resid 47 and segid B) SELRPN> or SELRPN> ( resid 49 and segid B) SELRPN> or SELRPN> ( resid 57 and segid B) SELRPN> or SELRPN> ( resid 85 and segid B) SELRPN> ) 2.0 2.0 0.0 SELRPN: 171 atoms have been selected out of 2150 NOE>! NOE>assign ( resid 69 and segid A) SELRPN: 13 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 15 and segid B) SELRPN> or SELRPN> ( resid 16 and segid B) SELRPN> or SELRPN> ( resid 17 and segid B) SELRPN> or SELRPN> ( resid 20 and segid B) SELRPN> or SELRPN> ( resid 48 and segid B) SELRPN> or SELRPN> ( resid 51 and segid B) SELRPN> or SELRPN> ( resid 52 and segid B) SELRPN> or SELRPN> ( resid 54 and segid B) SELRPN> or SELRPN> ( resid 56 and segid B) SELRPN> or SELRPN> ( resid 12 and segid B) SELRPN> or SELRPN> ( resid 21 and segid B) SELRPN> or SELRPN> ( resid 24 and segid B) SELRPN> or SELRPN> ( resid 47 and segid B) SELRPN> or SELRPN> ( resid 49 and segid B) SELRPN> or SELRPN> ( resid 57 and segid B) SELRPN> or SELRPN> ( resid 85 and segid B) SELRPN> ) 2.0 2.0 0.0 SELRPN: 171 atoms have been selected out of 2150 NOE>! NOE>assign ( resid 71 and segid A) SELRPN: 12 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 15 and segid B) SELRPN> or SELRPN> ( resid 16 and segid B) SELRPN> or SELRPN> ( resid 17 and segid B) SELRPN> or SELRPN> ( resid 20 and segid B) SELRPN> or SELRPN> ( resid 48 and segid B) SELRPN> or SELRPN> ( resid 51 and segid B) SELRPN> or SELRPN> ( resid 52 and segid B) SELRPN> or SELRPN> ( resid 54 and segid B) SELRPN> or SELRPN> ( resid 56 and segid B) SELRPN> or SELRPN> ( resid 12 and segid B) SELRPN> or SELRPN> ( resid 21 and segid B) SELRPN> or SELRPN> ( resid 24 and segid B) SELRPN> or SELRPN> ( resid 47 and segid B) SELRPN> or SELRPN> ( resid 49 and segid B) SELRPN> or SELRPN> ( resid 57 and segid B) SELRPN> or SELRPN> ( resid 85 and segid B) SELRPN> ) 2.0 2.0 0.0 SELRPN: 171 atoms have been selected out of 2150 NOE>! NOE>assign ( resid 78 and segid A) SELRPN: 8 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 15 and segid B) SELRPN> or SELRPN> ( resid 16 and segid B) SELRPN> or SELRPN> ( resid 17 and segid B) SELRPN> or SELRPN> ( resid 20 and segid B) SELRPN> or SELRPN> ( resid 48 and segid B) SELRPN> or SELRPN> ( resid 51 and segid B) SELRPN> or SELRPN> ( resid 52 and segid B) SELRPN> or SELRPN> ( resid 54 and segid B) SELRPN> or SELRPN> ( resid 56 and segid B) SELRPN> or SELRPN> ( resid 12 and segid B) SELRPN> or SELRPN> ( resid 21 and segid B) SELRPN> or SELRPN> ( resid 24 and segid B) SELRPN> or SELRPN> ( resid 47 and segid B) SELRPN> or SELRPN> ( resid 49 and segid B) SELRPN> or SELRPN> ( resid 57 and segid B) SELRPN> or SELRPN> ( resid 85 and segid B) SELRPN> ) 2.0 2.0 0.0 SELRPN: 171 atoms have been selected out of 2150 NOE>! NOE>assign ( resid 80 and segid A) SELRPN: 10 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 15 and segid B) SELRPN> or SELRPN> ( resid 16 and segid B) SELRPN> or SELRPN> ( resid 17 and segid B) SELRPN> or SELRPN> ( resid 20 and segid B) SELRPN> or SELRPN> ( resid 48 and segid B) SELRPN> or SELRPN> ( resid 51 and segid B) SELRPN> or SELRPN> ( resid 52 and segid B) SELRPN> or SELRPN> ( resid 54 and segid B) SELRPN> or SELRPN> ( resid 56 and segid B) SELRPN> or SELRPN> ( resid 12 and segid B) SELRPN> or SELRPN> ( resid 21 and segid B) SELRPN> or SELRPN> ( resid 24 and segid B) SELRPN> or SELRPN> ( resid 47 and segid B) SELRPN> or SELRPN> ( resid 49 and segid B) SELRPN> or SELRPN> ( resid 57 and segid B) SELRPN> or SELRPN> ( resid 85 and segid B) SELRPN> ) 2.0 2.0 0.0 SELRPN: 171 atoms have been selected out of 2150 NOE>! NOE>assign ( resid 94 and segid A) SELRPN: 9 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 15 and segid B) SELRPN> or SELRPN> ( resid 16 and segid B) SELRPN> or SELRPN> ( resid 17 and segid B) SELRPN> or SELRPN> ( resid 20 and segid B) SELRPN> or SELRPN> ( resid 48 and segid B) SELRPN> or SELRPN> ( resid 51 and segid B) SELRPN> or SELRPN> ( resid 52 and segid B) SELRPN> or SELRPN> ( resid 54 and segid B) SELRPN> or SELRPN> ( resid 56 and segid B) SELRPN> or SELRPN> ( resid 12 and segid B) SELRPN> or SELRPN> ( resid 21 and segid B) SELRPN> or SELRPN> ( resid 24 and segid B) SELRPN> or SELRPN> ( resid 47 and segid B) SELRPN> or SELRPN> ( resid 49 and segid B) SELRPN> or SELRPN> ( resid 57 and segid B) SELRPN> or SELRPN> ( resid 85 and segid B) SELRPN> ) 2.0 2.0 0.0 SELRPN: 171 atoms have been selected out of 2150 NOE>! NOE>assign ( resid 96 and segid A) SELRPN: 8 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 15 and segid B) SELRPN> or SELRPN> ( resid 16 and segid B) SELRPN> or SELRPN> ( resid 17 and segid B) SELRPN> or SELRPN> ( resid 20 and segid B) SELRPN> or SELRPN> ( resid 48 and segid B) SELRPN> or SELRPN> ( resid 51 and segid B) SELRPN> or SELRPN> ( resid 52 and segid B) SELRPN> or SELRPN> ( resid 54 and segid B) SELRPN> or SELRPN> ( resid 56 and segid B) SELRPN> or SELRPN> ( resid 12 and segid B) SELRPN> or SELRPN> ( resid 21 and segid B) SELRPN> or SELRPN> ( resid 24 and segid B) SELRPN> or SELRPN> ( resid 47 and segid B) SELRPN> or SELRPN> ( resid 49 and segid B) SELRPN> or SELRPN> ( resid 57 and segid B) SELRPN> or SELRPN> ( resid 85 and segid B) SELRPN> ) 2.0 2.0 0.0 SELRPN: 171 atoms have been selected out of 2150 NOE>! NOE>assign ( resid 141 and segid A) SELRPN: 8 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 15 and segid B) SELRPN> or SELRPN> ( resid 16 and segid B) SELRPN> or SELRPN> ( resid 17 and segid B) SELRPN> or SELRPN> ( resid 20 and segid B) SELRPN> or SELRPN> ( resid 48 and segid B) SELRPN> or SELRPN> ( resid 51 and segid B) SELRPN> or SELRPN> ( resid 52 and segid B) SELRPN> or SELRPN> ( resid 54 and segid B) SELRPN> or SELRPN> ( resid 56 and segid B) SELRPN> or SELRPN> ( resid 12 and segid B) SELRPN> or SELRPN> ( resid 21 and segid B) SELRPN> or SELRPN> ( resid 24 and segid B) SELRPN> or SELRPN> ( resid 47 and segid B) SELRPN> or SELRPN> ( resid 49 and segid B) SELRPN> or SELRPN> ( resid 57 and segid B) SELRPN> or SELRPN> ( resid 85 and segid B) SELRPN> ) 2.0 2.0 0.0 SELRPN: 171 atoms have been selected out of 2150 NOE>! NOE>! HADDOCK AIR restraints for 2nd partner NOE>! NOE>assign ( resid 15 and segid B) SELRPN: 12 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 38 and segid A) SELRPN> or SELRPN> ( resid 40 and segid A) SELRPN> or SELRPN> ( resid 45 and segid A) SELRPN> or SELRPN> ( resid 46 and segid A) SELRPN> or SELRPN> ( resid 69 and segid A) SELRPN> or SELRPN> ( resid 71 and segid A) SELRPN> or SELRPN> ( resid 78 and segid A) SELRPN> or SELRPN> ( resid 80 and segid A) SELRPN> or SELRPN> ( resid 94 and segid A) SELRPN> or SELRPN> ( resid 96 and segid A) SELRPN> or SELRPN> ( resid 141 and segid A) SELRPN> or SELRPN> ( resid 37 and segid A) SELRPN> or SELRPN> ( resid 39 and segid A) SELRPN> or SELRPN> ( resid 43 and segid A) SELRPN> or SELRPN> ( resid 68 and segid A) SELRPN> or SELRPN> ( resid 72 and segid A) SELRPN> or SELRPN> ( resid 97 and segid A) SELRPN> or SELRPN> ( resid 109 and segid A) SELRPN> or SELRPN> ( resid 132 and segid A) SELRPN> ) 2.0 2.0 0.0 SELRPN: 175 atoms have been selected out of 2150 NOE>! NOE>assign ( resid 16 and segid B) SELRPN: 9 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 38 and segid A) SELRPN> or SELRPN> ( resid 40 and segid A) SELRPN> or SELRPN> ( resid 45 and segid A) SELRPN> or SELRPN> ( resid 46 and segid A) SELRPN> or SELRPN> ( resid 69 and segid A) SELRPN> or SELRPN> ( resid 71 and segid A) SELRPN> or SELRPN> ( resid 78 and segid A) SELRPN> or SELRPN> ( resid 80 and segid A) SELRPN> or SELRPN> ( resid 94 and segid A) SELRPN> or SELRPN> ( resid 96 and segid A) SELRPN> or SELRPN> ( resid 141 and segid A) SELRPN> or SELRPN> ( resid 37 and segid A) SELRPN> or SELRPN> ( resid 39 and segid A) SELRPN> or SELRPN> ( resid 43 and segid A) SELRPN> or SELRPN> ( resid 68 and segid A) SELRPN> or SELRPN> ( resid 72 and segid A) SELRPN> or SELRPN> ( resid 97 and segid A) SELRPN> or SELRPN> ( resid 109 and segid A) SELRPN> or SELRPN> ( resid 132 and segid A) SELRPN> ) 2.0 2.0 0.0 SELRPN: 175 atoms have been selected out of 2150 NOE>! NOE>assign ( resid 17 and segid B) SELRPN: 17 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 38 and segid A) SELRPN> or SELRPN> ( resid 40 and segid A) SELRPN> or SELRPN> ( resid 45 and segid A) SELRPN> or SELRPN> ( resid 46 and segid A) SELRPN> or SELRPN> ( resid 69 and segid A) SELRPN> or SELRPN> ( resid 71 and segid A) SELRPN> or SELRPN> ( resid 78 and segid A) SELRPN> or SELRPN> ( resid 80 and segid A) SELRPN> or SELRPN> ( resid 94 and segid A) SELRPN> or SELRPN> ( resid 96 and segid A) SELRPN> or SELRPN> ( resid 141 and segid A) SELRPN> or SELRPN> ( resid 37 and segid A) SELRPN> or SELRPN> ( resid 39 and segid A) SELRPN> or SELRPN> ( resid 43 and segid A) SELRPN> or SELRPN> ( resid 68 and segid A) SELRPN> or SELRPN> ( resid 72 and segid A) SELRPN> or SELRPN> ( resid 97 and segid A) SELRPN> or SELRPN> ( resid 109 and segid A) SELRPN> or SELRPN> ( resid 132 and segid A) SELRPN> ) 2.0 2.0 0.0 SELRPN: 175 atoms have been selected out of 2150 NOE>! NOE>assign ( resid 20 and segid B) SELRPN: 6 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 38 and segid A) SELRPN> or SELRPN> ( resid 40 and segid A) SELRPN> or SELRPN> ( resid 45 and segid A) SELRPN> or SELRPN> ( resid 46 and segid A) SELRPN> or SELRPN> ( resid 69 and segid A) SELRPN> or SELRPN> ( resid 71 and segid A) SELRPN> or SELRPN> ( resid 78 and segid A) SELRPN> or SELRPN> ( resid 80 and segid A) SELRPN> or SELRPN> ( resid 94 and segid A) SELRPN> or SELRPN> ( resid 96 and segid A) SELRPN> or SELRPN> ( resid 141 and segid A) SELRPN> or SELRPN> ( resid 37 and segid A) SELRPN> or SELRPN> ( resid 39 and segid A) SELRPN> or SELRPN> ( resid 43 and segid A) SELRPN> or SELRPN> ( resid 68 and segid A) SELRPN> or SELRPN> ( resid 72 and segid A) SELRPN> or SELRPN> ( resid 97 and segid A) SELRPN> or SELRPN> ( resid 109 and segid A) SELRPN> or SELRPN> ( resid 132 and segid A) SELRPN> ) 2.0 2.0 0.0 SELRPN: 175 atoms have been selected out of 2150 NOE>! NOE>assign ( resid 48 and segid B) SELRPN: 12 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 38 and segid A) SELRPN> or SELRPN> ( resid 40 and segid A) SELRPN> or SELRPN> ( resid 45 and segid A) SELRPN> or SELRPN> ( resid 46 and segid A) SELRPN> or SELRPN> ( resid 69 and segid A) SELRPN> or SELRPN> ( resid 71 and segid A) SELRPN> or SELRPN> ( resid 78 and segid A) SELRPN> or SELRPN> ( resid 80 and segid A) SELRPN> or SELRPN> ( resid 94 and segid A) SELRPN> or SELRPN> ( resid 96 and segid A) SELRPN> or SELRPN> ( resid 141 and segid A) SELRPN> or SELRPN> ( resid 37 and segid A) SELRPN> or SELRPN> ( resid 39 and segid A) SELRPN> or SELRPN> ( resid 43 and segid A) SELRPN> or SELRPN> ( resid 68 and segid A) SELRPN> or SELRPN> ( resid 72 and segid A) SELRPN> or SELRPN> ( resid 97 and segid A) SELRPN> or SELRPN> ( resid 109 and segid A) SELRPN> or SELRPN> ( resid 132 and segid A) SELRPN> ) 2.0 2.0 0.0 SELRPN: 175 atoms have been selected out of 2150 NOE>! NOE>assign ( resid 51 and segid B) SELRPN: 12 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 38 and segid A) SELRPN> or SELRPN> ( resid 40 and segid A) SELRPN> or SELRPN> ( resid 45 and segid A) SELRPN> or SELRPN> ( resid 46 and segid A) SELRPN> or SELRPN> ( resid 69 and segid A) SELRPN> or SELRPN> ( resid 71 and segid A) SELRPN> or SELRPN> ( resid 78 and segid A) SELRPN> or SELRPN> ( resid 80 and segid A) SELRPN> or SELRPN> ( resid 94 and segid A) SELRPN> or SELRPN> ( resid 96 and segid A) SELRPN> or SELRPN> ( resid 141 and segid A) SELRPN> or SELRPN> ( resid 37 and segid A) SELRPN> or SELRPN> ( resid 39 and segid A) SELRPN> or SELRPN> ( resid 43 and segid A) SELRPN> or SELRPN> ( resid 68 and segid A) SELRPN> or SELRPN> ( resid 72 and segid A) SELRPN> or SELRPN> ( resid 97 and segid A) SELRPN> or SELRPN> ( resid 109 and segid A) SELRPN> or SELRPN> ( resid 132 and segid A) SELRPN> ) 2.0 2.0 0.0 SELRPN: 175 atoms have been selected out of 2150 NOE>! NOE>assign ( resid 52 and segid B) SELRPN: 9 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 38 and segid A) SELRPN> or SELRPN> ( resid 40 and segid A) SELRPN> or SELRPN> ( resid 45 and segid A) SELRPN> or SELRPN> ( resid 46 and segid A) SELRPN> or SELRPN> ( resid 69 and segid A) SELRPN> or SELRPN> ( resid 71 and segid A) SELRPN> or SELRPN> ( resid 78 and segid A) SELRPN> or SELRPN> ( resid 80 and segid A) SELRPN> or SELRPN> ( resid 94 and segid A) SELRPN> or SELRPN> ( resid 96 and segid A) SELRPN> or SELRPN> ( resid 141 and segid A) SELRPN> or SELRPN> ( resid 37 and segid A) SELRPN> or SELRPN> ( resid 39 and segid A) SELRPN> or SELRPN> ( resid 43 and segid A) SELRPN> or SELRPN> ( resid 68 and segid A) SELRPN> or SELRPN> ( resid 72 and segid A) SELRPN> or SELRPN> ( resid 97 and segid A) SELRPN> or SELRPN> ( resid 109 and segid A) SELRPN> or SELRPN> ( resid 132 and segid A) SELRPN> ) 2.0 2.0 0.0 SELRPN: 175 atoms have been selected out of 2150 NOE>! NOE>assign ( resid 54 and segid B) SELRPN: 5 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 38 and segid A) SELRPN> or SELRPN> ( resid 40 and segid A) SELRPN> or SELRPN> ( resid 45 and segid A) SELRPN> or SELRPN> ( resid 46 and segid A) SELRPN> or SELRPN> ( resid 69 and segid A) SELRPN> or SELRPN> ( resid 71 and segid A) SELRPN> or SELRPN> ( resid 78 and segid A) SELRPN> or SELRPN> ( resid 80 and segid A) SELRPN> or SELRPN> ( resid 94 and segid A) SELRPN> or SELRPN> ( resid 96 and segid A) SELRPN> or SELRPN> ( resid 141 and segid A) SELRPN> or SELRPN> ( resid 37 and segid A) SELRPN> or SELRPN> ( resid 39 and segid A) SELRPN> or SELRPN> ( resid 43 and segid A) SELRPN> or SELRPN> ( resid 68 and segid A) SELRPN> or SELRPN> ( resid 72 and segid A) SELRPN> or SELRPN> ( resid 97 and segid A) SELRPN> or SELRPN> ( resid 109 and segid A) SELRPN> or SELRPN> ( resid 132 and segid A) SELRPN> ) 2.0 2.0 0.0 SELRPN: 175 atoms have been selected out of 2150 NOE>! NOE>assign ( resid 56 and segid B) SELRPN: 9 atoms have been selected out of 2150 SELRPN> ( SELRPN> ( resid 38 and segid A) SELRPN> or SELRPN> ( resid 40 and segid A) SELRPN> or SELRPN> ( resid 45 and segid A) SELRPN> or SELRPN> ( resid 46 and segid A) SELRPN> or SELRPN> ( resid 69 and segid A) SELRPN> or SELRPN> ( resid 71 and segid A) SELRPN> or SELRPN> ( resid 78 and segid A) SELRPN> or SELRPN> ( resid 80 and segid A) SELRPN> or SELRPN> ( resid 94 and segid A) SELRPN> or SELRPN> ( resid 96 and segid A) SELRPN> or SELRPN> ( resid 141 and segid A) SELRPN> or SELRPN> ( resid 37 and segid A) SELRPN> or SELRPN> ( resid 39 and segid A) SELRPN> or SELRPN> ( resid 43 and segid A) SELRPN> or SELRPN> ( resid 68 and segid A) SELRPN> or SELRPN> ( resid 72 and segid A) SELRPN> or SELRPN> ( resid 97 and segid A) SELRPN> or SELRPN> ( resid 109 and segid A) SELRPN> or SELRPN> ( resid 132 and segid A) SELRPN> ) 2.0 2.0 0.0 SELRPN: 175 atoms have been selected out of 2150 NOE> end CNSsolve>end if CNSsolve> CNSsolve>if ($Data.randremoval eq true) then NEXTCD: condition evaluated as true CNSsolve> noe part $Data.npart end For set 1 there are 8 distance restraints. For set 2 there are 12 distance restraints. CNSsolve>end if CNSsolve> CNSsolve>fileexist $unambig_fname end MISCOM: file does not exist CNSsolve>if ($result eq true) then NEXTCD: condition evaluated as false CNSsolve> noe class dist @@$unambig_fname end CNSsolve>end if CNSsolve> CNSsolve>fileexist $hbond_fname end MISCOM: file does not exist CNSsolve>if ($result eq true) then NEXTCD: condition evaluated as false CNSsolve> noe @@$hbond_fname end CNSsolve>end if CNSsolve> CNSsolve>noe NOE> averaging * sum NOE> potential * soft NOE> scale * 1.0 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE> msoexponent * 1 NOE> masymptote * -0.1 NOE> mrswitch * 1.0 NOE> avexpo hbond 20 NOE>end CNSsolve> CNSsolve> ! rigidbody version with only distance restraints support CNSsolve> CNSsolve>{* set distance restraint energy flag =========================== *} CNSsolve>if ($Data.flags.noe = TRUE) then NEXTCD: condition evaluated as true CNSsolve> flags include noe end CNSsolve>end if CNSsolve> CNSsolve>{* random removal of restaints ================================== *} CNSsolve>if ($Data.randremoval eq true) then NEXTCD: condition evaluated as true CNSsolve> set message=on echo=on end CNSsolve> noe cv $npart ? end NOE: total number of restraints: 20 partitioned into 1 classes NOE: ceiling= 1000.000 current allocation=12000000 NOE: data are partitioned into working set and test set. NOE: test set number= 2 CNSsolve>else CNSsolve> evaluate ($npart = 0) CNSsolve>end if CNSsolve> CNSsolve>{* ============================================================== *} CNSsolve>! determine whether the final models should be reoriented along their principal CNSsolve>! axes before writing to file in it0 and it1 CNSsolve>eval($reorient = true) EVALUATE: symbol $REORIENT set to TRUE (logical) CNSsolve>eval($fixmol = false) EVALUATE: symbol $FIXMOL set to FALSE (logical) CNSsolve>evaluate ($ncount = 0) EVALUATE: symbol $NCOUNT set to 0.00000 (real) CNSsolve>while ($ncount < $data.ncomponents) loop orientmol NEXTCD: condition evaluated as true CNSsolve> evaluate ($ncount = $ncount + 1) EVALUATE: symbol $NCOUNT set to 1.00000 (real) CNSsolve> eval($watersegname_$ncount="WA" + encode($ncount)) EVALUATE: symbol $WATERSEGNAME_1 set to "WA1" (string) CNSsolve> if ($mol_fix_origin_$ncount eq true) then NEXTCD: condition evaluated as false CNSsolve> eval($reorient = false) CNSsolve> eval($fixmol = true) CNSsolve> end if CNSsolve>end loop orientmol CNSsolve>while ($ncount < $data.ncomponents) loop orientmol NEXTCD: condition evaluated as true CNSsolve> evaluate ($ncount = $ncount + 1) EVALUATE: symbol $NCOUNT set to 2.00000 (real) CNSsolve> eval($watersegname_$ncount="WA" + encode($ncount)) EVALUATE: symbol $WATERSEGNAME_2 set to "WA2" (string) CNSsolve> if ($mol_fix_origin_$ncount eq true) then NEXTCD: condition evaluated as false CNSsolve> eval($reorient = false) CNSsolve> eval($fixmol = true) CNSsolve> end if CNSsolve>end loop orientmol CNSsolve>while ($ncount < $data.ncomponents) loop orientmol NEXTCD: condition evaluated as false CNSsolve> evaluate ($ncount = $ncount + 1) CNSsolve> eval($watersegname_$ncount="WA" + encode($ncount)) CNSsolve> if ($mol_fix_origin_$ncount eq true) then CNSsolve> eval($reorient = false) CNSsolve> eval($fixmol = true) CNSsolve> end if CNSsolve>end loop orientmol CNSsolve> CNSsolve> CNSsolve>{*======================= random orientations and rigid body minimisation *} CNSsolve>!Make sure that at least as many distance restraints are successfully CNSsolve>!read as the number of partitions for cross-validation CNSsolve>evaluate ($numnoe = 0) EVALUATE: symbol $NUMNOE set to 0.00000 (real) CNSsolve>noe ? end NOE: total number of restraints: 20 partitioned into 1 classes NOE: ceiling= 1000.000 current allocation=12000000 NOE: data are partitioned into working set and test set. NOE: test set number= 2 CNSsolve>if ($NUMNOE = 0) then NEXTCD: condition evaluated as false CNSsolve> if ($Data.ncomponents > 1) then CNSsolve> if ($Data.surfrest eq FALSE) then CNSsolve> if ($Data.cmrest eq FALSE) then CNSsolve> if ($Data.ranair eq FALSE) then CNSsolve> evaluate ($errfile = "MODDIR:WARNING") CNSsolve> fileexist $errfile end CNSsolve> if ($result eq false) then CNSsolve> set display=$errfile end CNSsolve> display TOTAL NUMBER OF DISTANCE RESTRAINTS FOR RIGID BODY DOCKING IS ZERO! CNSsolve> display CONTROL YOUR PARAMETER SETTINGS AND RESTRAINT DEFINITIONS CNSsolve> display STRUCTURE NUMBER $count CNSsolve> close $errfile end CNSsolve> end if CNSsolve> end if CNSsolve> end if CNSsolve> end if CNSsolve> end if CNSsolve> evaluate ($Data.npart = 1) CNSsolve> evaluate ($Data.randremoval = FALSE) CNSsolve>end if CNSsolve> CNSsolve>if ($NUMNOE lt $Data.npart) then NEXTCD: condition evaluated as false CNSsolve> noe part=1 end CNSsolve> evaluate ($Data.npart = 1) CNSsolve> evaluate ($Data.randremoval = FALSE) CNSsolve>end if CNSsolve> CNSsolve>flag excl bond angl dihe impr end CNSsolve> CNSsolve>if ($Data.flags.elec eq true) then NEXTCD: condition evaluated as true CNSsolve> flag include elec end CNSsolve> if ($Data.dielec eq "rdie") then NEXTCD: condition evaluated as true CNSsolve> parameter nbonds eps=$Data.epsilon rdie shift switch end end %PARRDR-info: duplication of nonbonded entry H %PARRDR-info: duplication of nonbonded entry HA %PARRDR-info: duplication of nonbonded entry HC %PARRDR-info: duplication of nonbonded entry HO %PARRDR-info: duplication of nonbonded entry HO %PARRDR-info: duplication of nonbonded entry HO %PARRDR-info: duplication of nonbonded entry HN %PARRDR-info: duplication of nonbonded entry HA %PARRDR-info: duplication of nonbonded entry HA CNSsolve> ! shift statement needed first to activate switch (CNS bug?) CNSsolve> else CNSsolve> parameter nbonds eps=$Data.epsilon cdie shift end end CNSsolve> end if CNSsolve> parameter nbonds ? end end -----nonbonded-list-options------------------------------- | CUTNb= 9.500 TOLErance= 0.500 WMIN= 0.500 ATOM | | INHIbit= 0.250 | -----electrostatic options-------------------------------- | EPS= 10.000 E14Fac= 0.400 RDIElectric POTEN SWITch | -----van der Waals options-------------------------------- | VSWItch | -----switching /shifting parameters----------------------- | CTONNB= 6.500 CTOFNB= 8.500 | -----exclusion list options------------------------------- | NBXMOD= 5 | ---------------------------------------------------------- %PARRDR-info: duplication of nonbonded entry H %PARRDR-info: duplication of nonbonded entry HA %PARRDR-info: duplication of nonbonded entry HC %PARRDR-info: duplication of nonbonded entry HO %PARRDR-info: duplication of nonbonded entry HO %PARRDR-info: duplication of nonbonded entry HO %PARRDR-info: duplication of nonbonded entry HN %PARRDR-info: duplication of nonbonded entry HA %PARRDR-info: duplication of nonbonded entry HA CNSsolve>else CNSsolve> evaluate ($elec=0.0) CNSsolve> flag exclude elec end CNSsolve>end if CNSsolve> CNSsolve>flag excl cdih end CNSsolve> CNSsolve>if ($Data.ranair eq true) then NEXTCD: condition evaluated as false CNSsolve> if ($Data.ncomponents > 2) then CNSsolve> evaluate ($errfile = "MODDIR:FAILED") CNSsolve> fileexist $errfile end CNSsolve> if ($result eq false) then CNSsolve> set display=$errfile end CNSsolve> display ========= Unsupported option =========== CNSsolve> display Random definition of AIRs with more than CNSsolve> display two molecules currently unsupported CNSsolve> display ======================================== CNSsolve> close $errfile end CNSsolve> end if CNSsolve> stop CNSsolve> end if CNSsolve> evaluate ($Data.randremoval = false) CNSsolve> noe CNSsolve> reset CNSsolve> nrestraints = 100000 ! allocate space for NOEs CNSsolve> ceiling 1000 CNSsolve> end CNSsolve> @MODULE:randomairs.cns ASSFIL: file randomairs.cns opened. CNSsolve>! randomairs.cns CNSsolve>! Define random AIRs from solvent accessible residues CNSsolve>! CNSsolve>! *********************************************************************** CNSsolve>! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. * CNSsolve>! * All rights reserved. * CNSsolve>! * This code is part of the HADDOCK software and governed by its * CNSsolve>! * license. Please see the LICENSE file that should have been included * CNSsolve>! * as part of this package. * CNSsolve>! *********************************************************************** CNSsolve>! CNSsolve> CNSsolve>if ($data.ncomponents > 2) then CNSsolve> evaluate ($errfile = "FAILED") CNSsolve> fileexist $errfile end CNSsolve> if ($result eq false) then CNSsolve> set display=$errfile end CNSsolve> display RANDOM DEFINITION OF AIRS FROM SOLVENT ACCESSIBLE RESIDUES ONLY CNSsolve> display SUPPORTED FOR TWO MOLECULES. USE CENTER-OF-MASS RESTRAINTS INSTEAD CNSsolve> close $errfile end CNSsolve> end if CNSsolve>end if CNSsolve>! CNSsolve>! first calculate accessible surface area CNSsolve>! CNSsolve>do (store3 = 0) (all) CNSsolve>surface mode=access rh2o=1.4 sele=(segid $prot_segid_1 and not (resn WAT or resn HOH or resn TIP*)) end CNSsolve>show sum (rmsd) (segid $prot_segid_1 and not (resn WAT or resn HOH or resn TIP*)) CNSsolve>do (store3 = rmsd) (segid $prot_segid_1 and not (resn WAT or resn HOH or resn TIP*)) CNSsolve>surface mode=access rh2o=1.4 sele=(segid $prot_segid_2 and not (resn WAT or resn HOH or resn TIP*)) end CNSsolve>do (store3 = rmsd) (segid $prot_segid_2 and not (resn WAT or resn HOH or resn TIP*)) CNSsolve>! CNSsolve>! normalize by standard residue accessibilities (taken from NACCESS) CNSsolve>! CNSsolve>do (store3 = store3 / 107.95) (resn ALA) CNSsolve>do (store3 = store3 / 134.28) (resn CY*) CNSsolve>do (store3 = store3 / 134.28) (resn CSP) CNSsolve>do (store3 = store3 / 140.39) (resn ASP) CNSsolve>do (store3 = store3 / 140.39) (resn ASH) CNSsolve>do (store3 = store3 / 172.25) (resn GLU) CNSsolve>do (store3 = store3 / 172.25) (resn GLH) CNSsolve>do (store3 = store3 / 199.48) (resn PHE) CNSsolve>do (store3 = store3 / 80.10) (resn GLY) CNSsolve>do (store3 = store3 / 182.88) (resn HIS) CNSsolve>do (store3 = store3 / 182.88) (resn NEP) CNSsolve>do (store3 = store3 / 175.12) (resn ILE) CNSsolve>do (store3 = store3 / 200.81) (resn LYS) CNSsolve>do (store3 = store3 / 200.81) (resn ALY) CNSsolve>do (store3 = store3 / 200.81) (resn MLZ) CNSsolve>do (store3 = store3 / 200.81) (resn MLY) CNSsolve>do (store3 = store3 / 200.81) (resn M3L) CNSsolve>do (store3 = store3 / 178.63) (resn LEU) CNSsolve>do (store3 = store3 / 194.15) (resn MET) CNSsolve>do (store3 = store3 / 194.15) (resn MSE) CNSsolve>do (store3 = store3 / 143.94) (resn ASN) CNSsolve>do (store3 = store3 / 136.13) (resn PRO) CNSsolve>do (store3 = store3 / 136.13) (resn HY3) CNSsolve>do (store3 = store3 / 136.13) (resn HYP) CNSsolve>do (store3 = store3 / 178.50) (resn GLN) CNSsolve>do (store3 = store3 / 238.76) (resn ARG) CNSsolve>do (store3 = store3 / 116.50) (resn SER) CNSsolve>do (store3 = store3 / 116.50) (resn SEC) CNSsolve>do (store3 = store3 / 116.50) (resn SEP) CNSsolve>do (store3 = store3 / 116.50) (resn PNS) CNSsolve>do (store3 = store3 / 139.27) (resn THR) CNSsolve>do (store3 = store3 / 139.27) (resn DDZ) CNSsolve>do (store3 = store3 / 139.27) (resn TOP) CNSsolve>do (store3 = store3 / 151.44) (resn VAL) CNSsolve>do (store3 = store3 / 249.36) (resn TRP) CNSsolve>do (store3 = store3 / 212.76) (resn TYR) CNSsolve>do (store3 = store3 / 212.76) (resn TYP) CNSsolve>do (store3 = store3 / 212.76) (resn PTR) CNSsolve>do (store3 = store3 / 212.76) (resn TYS) CNSsolve>do (store3 = store3 / 402.89) (resn QSR) CNSsolve>! DNA/RNA bases CNSsolve>do (store3 = store3 / 170.0) (resn A or resn DA) CNSsolve>do (store3 = store3 / 170.0) (resn C or resn DC) CNSsolve>do (store3 = store3 / 170.0) (resn G or resn DG) CNSsolve>do (store3 = store3 / 170.0) (resn T or resn DT) CNSsolve>do (store3 = store3 / 170.0) (resn U) CNSsolve>! CNSsolve>! Define random AIR restraints CNSsolve>! CNSsolve>evaluate ($icount = 1) CNSsolve>do (store4 = 0) (all) CNSsolve> CNSsolve>! Check if segments defined from which to sample random AIRs CNSsolve>evaluate($nchain1 = 0) CNSsolve>while ($nchain1 < $data.ncomponents) loop nloop1 CNSsolve> evaluate($nchain1 = $nchain1 + 1) CNSsolve> evaluate($fcounter=0) CNSsolve> evaluate($samplesurf = false) CNSsolve> CNSsolve> if ($nrair_$nchain1 = 0) then CNSsolve> evaluate($samplesurf = true) CNSsolve> end if CNSsolve> if ($nrair_$nchain1 = -1) then CNSsolve> evaluate($samplesurf = true) CNSsolve> end if CNSsolve> CNSsolve> if ($samplesurf eq true) then CNSsolve> do (store5 = $nchain1) (segid $prot_segid_$nchain1) CNSsolve> display RANDOM AIRS SAMPLED FROM ENTIRE SURFACE FOR MOLECULE $nchain1 CNSsolve> else CNSsolve> evaluate ($numseg = abs($nrair_$nchain1)) CNSsolve> display RANDOM AIRS SAMPLED FROM SEGMENTS FOR MOLECULE $nchain1 CNSsolve> while ($fcounter < $numseg) loop Xflex CNSsolve> evaluate($fcounter=$fcounter + 1) CNSsolve> do (store5 = $nchain1) ( resid $rair_sta_$nchain1_$fcounter : $rair_end_$nchain1_$fcounter CNSsolve> and segid $prot_segid_$nchain1) CNSsolve> display FLEXIBLE SEGMENT NR $fcounter FROM $rair_sta_$nchain1_$fcounter TO $rair_end_$nchain1_$fcounter CNSsolve> end loop Xflex CNSsolve> end if CNSsolve>end loop nloop1 CNSsolve> CNSsolve>! CNSsolve>! Filter out lipids CNSsolve>! CNSsolve>do (store3 = 0) ( resn DPP or resn PCW or resn PEE) CNSsolve>do (store5 = 0) ( resn DPP or resn PCW or resn PEE) CNSsolve> CNSsolve>for $atom_id in id ( tag and (attr store5 ne 0)) loop count CNSsolve> do (store4 = $icount) (byres (id $atom_id)) CNSsolve> show sum (store3) (byres (id $atom_id)) CNSsolve> do (store2 = $result) (byres (id $atom_id)) CNSsolve> evaluate ($icount = $icount + 1) CNSsolve>end loop count CNSsolve> CNSsolve>show min(store4) (segid $prot_segid_1 and (attr store5 ne 0)) CNSsolve>evaluate ($rmin = $result) CNSsolve> CNSsolve>show max(store4) (segid $prot_segid_1 and (attr store5 ne 0)) CNSsolve>evaluate ($rmax = $result) CNSsolve> CNSsolve>evaluate ($nres = $rmax - $rmin + 1) CNSsolve>display $nres RESIDUE IN MOLECULE A SELECTED FOR RANDOM AIR DEFINITION CNSsolve>if ($nres < 1) then CNSsolve> display NO RESIDUES IN DEFINED RANAIR SEGMENTS FOR MOLECULE A CNSsolve> display RANDOM RESTRAINTS DEFINITION FAILED CNSsolve> display STOPPING... CNSsolve> stop CNSsolve>end if CNSsolve> CNSsolve>if ($nres = 1) then CNSsolve> evaluate ($iselres1 = $rmax) CNSsolve>else CNSsolve> evaluate ($done = 0) CNSsolve> while ($done = 0) loop trial CNSsolve> evaluate ($iselres1 = 0) CNSsolve> evaluate ($iselres1 = int(ran() * $rmax) + 1) CNSsolve> show sum (store3) (attribute store4 = $iselres1) CNSsolve> if ($result > 0.2) then CNSsolve> evaluate ($done = 1) CNSsolve> end if CNSsolve> end loop trial CNSsolve>end if CNSsolve> CNSsolve>show min(store4) (segid $prot_segid_2 and (attr store5 ne 0)) CNSsolve>evaluate ($rmin = $result) CNSsolve> CNSsolve>show max(store4) (segid $prot_segid_2 and (attr store5 ne 0)) CNSsolve>evaluate ($rmax = $result) CNSsolve> CNSsolve>display $nres RESIDUE IN MOLECULE B SELECTED FOR RANDOM AIR DEFINITION CNSsolve>evaluate ($nres = $rmax - $rmin + 1) CNSsolve>if ($nres < 1) then CNSsolve> display NO RESIDUES IN DEFINED RANAIR SEGMENTS FOR MOLECULE B CNSsolve> display RANDOM RESTRAINTS DEFINITION FAILED CNSsolve> display STOPPING... CNSsolve> stop CNSsolve>end if CNSsolve> CNSsolve>if ($nres = 1) then CNSsolve> evaluate ($iselres2 = $rmax) CNSsolve>else CNSsolve> evaluate ($done = 0) CNSsolve> while ($done = 0) loop trial CNSsolve> evaluate ($iselres2 = 0) CNSsolve> evaluate ($iselres2 = int(ran() * ($rmax-$rmin+1)) + $rmin) CNSsolve> show sum (store3) (attribute store4 = $iselres2) CNSsolve> if ($result > 0.2) then CNSsolve> evaluate ($done = 1) CNSsolve> end if CNSsolve> end loop trial CNSsolve>end if CNSsolve> CNSsolve>show (resid) (attribute store4 = $iselres1 and tag) CNSsolve>evaluate ($selres1 = $result) CNSsolve>show (segid) (attribute store4 = $iselres1 and tag) CNSsolve>evaluate ($selseg1 = $result) CNSsolve>show (resn) (attribute store4 = $iselres1 and tag) CNSsolve>evaluate ($selnam1 = $result) CNSsolve> CNSsolve>show (resid) (attribute store4 = $iselres2 and tag) CNSsolve>evaluate ($selres2 = $result) CNSsolve>show (segid) (attribute store4 = $iselres2 and tag) CNSsolve>evaluate ($selseg2 = $result) CNSsolve>show (resn) (attribute store4 = $iselres2 and tag) CNSsolve>evaluate ($selnam2 = $result) CNSsolve> CNSsolve>evaluate ($dispname= $output_pdb_filename - ".pdb" + ".disp") CNSsolve>set display=$dispname end CNSsolve> CNSsolve>display $selnam1 $selres1 $selseg1 CNSsolve> CNSsolve>noe class ambig end CNSsolve> CNSsolve>noe CNSsolve> assign (resid $selres1 and segid $prot_segid_1) CNSsolve> (attr store2 > 0.2 and segid $prot_segid_2 and CNSsolve> attr store5 ne 0 and (resid $selres2 or (resid $selres2) around 7.5)) 2.0 2.0 0.0 CNSsolve> assign (resid $selres2 and segid $prot_segid_2) CNSsolve> (attr store2 > 0.2 and segid $prot_segid_1 and CNSsolve> attr store5 ne 0 and (resid $selres1 or (resid $selres1) around 7.5)) 2.0 2.0 0.0 CNSsolve>end CNSsolve> CNSsolve>for $id in id ((resid $selres1 and attr store2 > 0.2) around 5.0 and tag and segid $selseg1 and not resid $selres1) loop neighbors1 CNSsolve> show (resid) (id $id) CNSsolve> evaluate ($inres = $result) CNSsolve> show (segid) (id $id) CNSsolve> evaluate ($inseg = $result) CNSsolve> show (resn) (id $id) CNSsolve> evaluate ($inrsn = $result) CNSsolve> display $inrsn $inres $inseg CNSsolve> noe CNSsolve> assign (resid $inres and segid $prot_segid_1) CNSsolve> (attr store2 > 0.2 and segid $prot_segid_2 and CNSsolve> attr store5 ne 0 and (resid $selres2 or (resid $selres2) around 7.5)) 2.0 2.0 0.0 CNSsolve> end CNSsolve>end loop neighbors1 CNSsolve> CNSsolve>for $id in id ((resid $selres2 and attr store2 > 0.2) around 5.0 and tag and segid $selseg2 and not resid $selres2) loop neighbors2 CNSsolve> show (resid) (id $id) CNSsolve> evaluate ($inres = $result) CNSsolve> show (segid) (id $id) CNSsolve> evaluate ($inseg = $result) CNSsolve> show (resn) (id $id) CNSsolve> evaluate ($inrsn = $result) CNSsolve> display $inrsn $inres $inseg CNSsolve> noe CNSsolve> assign (resid $inres and segid $prot_segid_2) CNSsolve> (attr store2 > 0.2 and segid $prot_segid_1 and CNSsolve> attr store5 ne 0 and (resid $selres1 or (resid $selres1) around 7.5)) 2.0 2.0 0.0 CNSsolve> end CNSsolve>end loop neighbors2 CNSsolve> CNSsolve>close $dispname end CNSsolve> CNSsolve> !Read back in hbond data CNSsolve> fileexist $hbond_fname end CNSsolve> if ($result eq true) then CNSsolve> noe @@$hbond_fname end CNSsolve> end if CNSsolve> CNSsolve> noe CNSsolve> averaging * sum CNSsolve> potential * soft CNSsolve> scale * 1.0 CNSsolve> sqconstant * 1.0 CNSsolve> sqexponent * 2 CNSsolve> soexponent * 1 CNSsolve> rswitch * 1.0 CNSsolve> sqoffset * 0.0 CNSsolve> asymptote * 2.0 CNSsolve> msoexponent * 1 CNSsolve> masymptote * -0.1 CNSsolve> mrswitch * 1.0 CNSsolve> avexpo hbond 20 CNSsolve> end CNSsolve>end if CNSsolve> CNSsolve>@MODULE:symmultimer.cns ASSFIL: file symmultimer.cns opened. CNSsolve>! symmultimer.cns CNSsolve>! Define symmetry restraints CNSsolve>! CNSsolve>! *********************************************************************** CNSsolve>! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * CNSsolve>! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. * CNSsolve>! * All rights reserved. * CNSsolve>! * This code is part of the HADDOCK software and governed by its * CNSsolve>! * license. Please see the LICENSE file that should have been included * CNSsolve>! * as part of this package. * CNSsolve>! *********************************************************************** CNSsolve>! CNSsolve> CNSsolve>if ($Data.flags.sym eq true) then NEXTCD: condition evaluated as false CNSsolve> CNSsolve> noe class symm end CNSsolve> CNSsolve> ! Define C2 symmetry restraints for symmetrical multimers CNSsolve> ! CNSsolve> eval ($ncount = 0) CNSsolve> while ($ncount < $data.numc2sym) loop c2symloop CNSsolve> CNSsolve> eval ($ncount = $ncount + 1) CNSsolve> evaluate ($i1start = $c2sym_sta1_$ncount) CNSsolve> evaluate ($i1end = $c2sym_end1_$ncount) CNSsolve> evaluate ($chain1 = $c2sym_seg1_$ncount) CNSsolve> evaluate ($i2start = $c2sym_sta2_$ncount) CNSsolve> evaluate ($i2end = $c2sym_end2_$ncount) CNSsolve> evaluate ($chain2 = $c2sym_seg2_$ncount) CNSsolve> CNSsolve> !first check that the chain lengths are equal for the two defined molecules CNSsolve> evaluate ($diff1 = $i1end - $i1start) CNSsolve> evaluate ($diff2 = $i2end - $i2start) CNSsolve> if ($diff1 ne $diff2) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> eval ($icount = 0) CNSsolve> while ($i1start < $i1end) loop genc2sym CNSsolve> CNSsolve> evaluate ($resid1 = $i1start) CNSsolve> evaluate ($resid2 = $i2end - $icount) CNSsolve> evaluate ($resid3 = $i2start) CNSsolve> evaluate ($resid4 = $i1end - $icount) CNSsolve> CNSsolve> noe CNSsolve> assign (resid $resid1 and (name CA or name P or name BB) and segid $chain1) CNSsolve> (resid $resid2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 CNSsolve> assign (resid $resid3 and (name CA or name P or name BB) and segid $chain2) CNSsolve> (resid $resid4 and (name CA or name P or name BB) and segid $chain1) 0 0 0 CNSsolve> end CNSsolve> CNSsolve> evaluate ($icount = $icount + 1) CNSsolve> evaluate ($i1start = $i1start + 1) CNSsolve> evaluate ($i2start = $i2start + 1) CNSsolve> CNSsolve> end loop genc2sym CNSsolve> CNSsolve> end loop c2symloop CNSsolve> CNSsolve> CNSsolve> ! Define C3 symmetry restraints for symmetrical multimers CNSsolve> ! CNSsolve> eval ($ncount = 0) CNSsolve> while ($ncount < $data.numc3sym) loop c3symloop CNSsolve> CNSsolve> eval ($ncount = $ncount + 1) CNSsolve> evaluate ($i1start = $c3sym_sta1_$ncount) CNSsolve> evaluate ($i1end = $c3sym_end1_$ncount) CNSsolve> evaluate ($chain1 = $c3sym_seg1_$ncount) CNSsolve> evaluate ($i2start = $c3sym_sta2_$ncount) CNSsolve> evaluate ($i2end = $c3sym_end2_$ncount) CNSsolve> evaluate ($chain2 = $c3sym_seg2_$ncount) CNSsolve> evaluate ($i3start = $c3sym_sta3_$ncount) CNSsolve> evaluate ($i3end = $c3sym_end3_$ncount) CNSsolve> evaluate ($chain3 = $c3sym_seg3_$ncount) CNSsolve> CNSsolve> !first check that the chain lengths are equal for the two defined molecules CNSsolve> evaluate ($diff1 = $i1end - $i1start) CNSsolve> evaluate ($diff2 = $i2end - $i2start) CNSsolve> evaluate ($diff3 = $i3end - $i3start) CNSsolve> if ($diff1 ne $diff2) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> if ($diff1 ne $diff3) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> if ($diff2 ne $diff3) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> eval ($icount = 0) CNSsolve> while ($i1start < $i1end) loop genc3sym CNSsolve> CNSsolve> evaluate ($resst1 = $i1start) CNSsolve> evaluate ($resst2 = $i2start) CNSsolve> evaluate ($resst3 = $i3start) CNSsolve> evaluate ($resen1 = $i1end - $icount) CNSsolve> evaluate ($resen2 = $i2end - $icount) CNSsolve> evaluate ($resen3 = $i3end - $icount) CNSsolve> CNSsolve> noe CNSsolve> CNSsolve> assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) CNSsolve> (resid $resen2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 CNSsolve> assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) CNSsolve> (resid $resen3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) CNSsolve> (resid $resen3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 CNSsolve> assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) CNSsolve> (resid $resen1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) CNSsolve> (resid $resen1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 CNSsolve> assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) CNSsolve> (resid $resen2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 CNSsolve> CNSsolve> end CNSsolve> CNSsolve> evaluate ($icount = $icount + 2) CNSsolve> evaluate ($i1start = $i1start + 2) CNSsolve> evaluate ($i2start = $i2start + 2) CNSsolve> evaluate ($i3start = $i3start + 2) CNSsolve> CNSsolve> end loop genc3sym CNSsolve> CNSsolve> end loop c3symloop CNSsolve> CNSsolve> ! Define S3 symmetry restraints for symmetrical multimers CNSsolve> ! CNSsolve> eval ($ncount = 0) CNSsolve> while ($ncount < $data.nums3sym) loop s3symloop CNSsolve> CNSsolve> eval ($ncount = $ncount + 1) CNSsolve> evaluate ($i1start = $s3sym_sta1_$ncount) CNSsolve> evaluate ($i1end = $s3sym_end1_$ncount) CNSsolve> evaluate ($chain1 = $s3sym_seg1_$ncount) CNSsolve> evaluate ($i2start = $s3sym_sta2_$ncount) CNSsolve> evaluate ($i2end = $s3sym_end2_$ncount) CNSsolve> evaluate ($chain2 = $s3sym_seg2_$ncount) CNSsolve> evaluate ($i3start = $s3sym_sta3_$ncount) CNSsolve> evaluate ($i3end = $s3sym_end3_$ncount) CNSsolve> evaluate ($chain3 = $s3sym_seg3_$ncount) CNSsolve> CNSsolve> !first check that the chain lengths are equal for the two defined molecules CNSsolve> evaluate ($diff1 = $i1end - $i1start) CNSsolve> evaluate ($diff2 = $i2end - $i2start) CNSsolve> evaluate ($diff3 = $i3end - $i3start) CNSsolve> if ($diff1 ne $diff2) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> if ($diff1 ne $diff3) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> if ($diff2 ne $diff3) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> eval ($icount = 0) CNSsolve> eval ($istep = 4) CNSsolve> eval ($istop = $i1end - $istep) CNSsolve> while ($i1start < $istop) loop gens3sym CNSsolve> CNSsolve> evaluate ($resst11 = $i1start) CNSsolve> evaluate ($resst21 = $i1start+1) CNSsolve> evaluate ($resst12 = $i2start) CNSsolve> evaluate ($resst22 = $i2start+1) CNSsolve> evaluate ($resst13 = $i3start) CNSsolve> evaluate ($resst23 = $i3start+1) CNSsolve> CNSsolve> CNSsolve> noe CNSsolve> CNSsolve> assign (resid $resst11 and (name CA or name P or name BB) and segid $chain1) CNSsolve> (resid $resst12 and (name CA or name P or name BB) and segid $chain2) 0 0 0 CNSsolve> assign (resid $resst12 and (name CA or name P or name BB) and segid $chain2) CNSsolve> (resid $resst13 and (name CA or name P or name BB) and segid $chain3) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst21 and (name CA or name P or name BB) and segid $chain1) CNSsolve> (resid $resst22 and (name CA or name P or name BB) and segid $chain2) 0 0 0 CNSsolve> assign (resid $resst22 and (name CA or name P or name BB) and segid $chain2) CNSsolve> (resid $resst23 and (name CA or name P or name BB) and segid $chain3) 0 0 0 CNSsolve> CNSsolve> end CNSsolve> CNSsolve> evaluate ($icount = $icount + $istep) CNSsolve> evaluate ($i1start = $i1start + $istep) CNSsolve> evaluate ($i2start = $i2start + $istep) CNSsolve> evaluate ($i3start = $i3start + $istep) CNSsolve> CNSsolve> end loop gens3sym CNSsolve> CNSsolve> end loop s3symloop CNSsolve> CNSsolve> ! Define C4 symmetry restraints for symmetrical multimers CNSsolve> ! CNSsolve> eval ($istep = 10) CNSsolve> eval ($ncount = 0) CNSsolve> while ($ncount < $data.numc4sym) loop c4symloop CNSsolve> CNSsolve> eval ($ncount = $ncount + 1) CNSsolve> evaluate ($i1start = $c4sym_sta1_$ncount) CNSsolve> evaluate ($i1end = $c4sym_end1_$ncount) CNSsolve> evaluate ($chain1 = $c4sym_seg1_$ncount) CNSsolve> evaluate ($i2start = $c4sym_sta2_$ncount) CNSsolve> evaluate ($i2end = $c4sym_end2_$ncount) CNSsolve> evaluate ($chain2 = $c4sym_seg2_$ncount) CNSsolve> evaluate ($i3start = $c4sym_sta3_$ncount) CNSsolve> evaluate ($i3end = $c4sym_end3_$ncount) CNSsolve> evaluate ($chain3 = $c4sym_seg3_$ncount) CNSsolve> evaluate ($i4start = $c4sym_sta4_$ncount) CNSsolve> evaluate ($i4end = $c4sym_end4_$ncount) CNSsolve> evaluate ($chain4 = $c4sym_seg4_$ncount) CNSsolve> CNSsolve> !first check that the chain lengths are equal for the four defined molecules CNSsolve> evaluate ($diff1 = $i1end - $i1start) CNSsolve> evaluate ($diff2 = $i2end - $i2start) CNSsolve> evaluate ($diff3 = $i3end - $i3start) CNSsolve> evaluate ($diff4 = $i4end - $i4start) CNSsolve> if ($diff1 ne $diff2) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> if ($diff1 ne $diff3) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> if ($diff1 ne $diff4) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> if ($diff2 ne $diff3) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> if ($diff2 ne $diff4) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> if ($diff3 ne $diff4) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> eval ($icount = 0) CNSsolve> while ($i1start < $i1end) loop genc4sym CNSsolve> CNSsolve> evaluate ($resst1 = $i1start) CNSsolve> evaluate ($resst2 = $i2start) CNSsolve> evaluate ($resst3 = $i3start) CNSsolve> evaluate ($resst4 = $i4start) CNSsolve> evaluate ($resen1 = $i1end - $icount) CNSsolve> evaluate ($resen2 = $i2end - $icount) CNSsolve> evaluate ($resen3 = $i3end - $icount) CNSsolve> evaluate ($resen4 = $i4end - $icount) CNSsolve> CNSsolve> noe CNSsolve> CNSsolve> ! N to N sequential restraints to prevent anti-parallel arrangements CNSsolve> assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) CNSsolve> (resid $resst2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 CNSsolve> assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) CNSsolve> (resid $resst3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) CNSsolve> (resid $resst3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 CNSsolve> assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) CNSsolve> (resid $resst4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) CNSsolve> (resid $resst4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 CNSsolve> assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) CNSsolve> (resid $resst1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) CNSsolve> (resid $resst1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 CNSsolve> assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) CNSsolve> (resid $resst2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 CNSsolve> CNSsolve> ! N to C sequential restraints to assure planarity CNSsolve> assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) CNSsolve> (resid $resen2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 CNSsolve> assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) CNSsolve> (resid $resen3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) CNSsolve> (resid $resen3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 CNSsolve> assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) CNSsolve> (resid $resen4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) CNSsolve> (resid $resen4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 CNSsolve> assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) CNSsolve> (resid $resen1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) CNSsolve> (resid $resen1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 CNSsolve> assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) CNSsolve> (resid $resen2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 CNSsolve> CNSsolve> assign (resid $resen1 and (name CA or name P or name BB) and segid $chain1) CNSsolve> (resid $resst2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 CNSsolve> assign (resid $resen2 and (name CA or name P or name BB) and segid $chain2) CNSsolve> (resid $resst3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 CNSsolve> CNSsolve> assign (resid $resen2 and (name CA or name P or name BB) and segid $chain2) CNSsolve> (resid $resst3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 CNSsolve> assign (resid $resen3 and (name CA or name P or name BB) and segid $chain3) CNSsolve> (resid $resst4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 CNSsolve> CNSsolve> assign (resid $resen3 and (name CA or name P or name BB) and segid $chain3) CNSsolve> (resid $resst4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 CNSsolve> assign (resid $resen4 and (name CA or name P or name BB) and segid $chain4) CNSsolve> (resid $resst1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 CNSsolve> CNSsolve> assign (resid $resen4 and (name CA or name P or name BB) and segid $chain4) CNSsolve> (resid $resst1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 CNSsolve> assign (resid $resen1 and (name CA or name P or name BB) and segid $chain1) CNSsolve> (resid $resst2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 CNSsolve> CNSsolve> end CNSsolve> CNSsolve> evaluate ($icount = $icount + $istep) CNSsolve> evaluate ($i1start = $i1start + $istep) CNSsolve> evaluate ($i2start = $i2start + $istep) CNSsolve> evaluate ($i3start = $i3start + $istep) CNSsolve> evaluate ($i4start = $i4start + $istep) CNSsolve> CNSsolve> end loop genc4sym CNSsolve> CNSsolve> end loop c4symloop CNSsolve> CNSsolve> CNSsolve> ! Define C5 symmetry restraints for symmetrical multimers CNSsolve> ! CNSsolve> eval ($istep = 4) CNSsolve> eval ($ncount = 0) CNSsolve> while ($ncount < $data.numc5sym) loop c5symloop CNSsolve> CNSsolve> eval ($ncount = $ncount + 1) CNSsolve> evaluate ($i1start = $c5sym_sta1_$ncount) CNSsolve> evaluate ($i1end = $c5sym_end1_$ncount) CNSsolve> evaluate ($chain1 = $c5sym_seg1_$ncount) CNSsolve> evaluate ($i2start = $c5sym_sta2_$ncount) CNSsolve> evaluate ($i2end = $c5sym_end2_$ncount) CNSsolve> evaluate ($chain2 = $c5sym_seg2_$ncount) CNSsolve> evaluate ($i3start = $c5sym_sta3_$ncount) CNSsolve> evaluate ($i3end = $c5sym_end3_$ncount) CNSsolve> evaluate ($chain3 = $c5sym_seg3_$ncount) CNSsolve> evaluate ($i4start = $c5sym_sta4_$ncount) CNSsolve> evaluate ($i4end = $c5sym_end4_$ncount) CNSsolve> evaluate ($chain4 = $c5sym_seg4_$ncount) CNSsolve> evaluate ($i5start = $c5sym_sta5_$ncount) CNSsolve> evaluate ($i5end = $c5sym_end5_$ncount) CNSsolve> evaluate ($chain5 = $c5sym_seg5_$ncount) CNSsolve> CNSsolve> !first check that the chain lengths are equal for the two defined molecules CNSsolve> evaluate ($diff1 = $i1end - $i1start) CNSsolve> evaluate ($diff2 = $i2end - $i2start) CNSsolve> evaluate ($diff3 = $i3end - $i3start) CNSsolve> evaluate ($diff4 = $i4end - $i4start) CNSsolve> evaluate ($diff5 = $i5end - $i5start) CNSsolve> if ($diff1 ne $diff2) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> if ($diff1 ne $diff3) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> if ($diff2 ne $diff3) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> if ($diff3 ne $diff4) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> if ($diff4 ne $diff5) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> eval ($icount = 0) CNSsolve> while ($i1start < $i1end) loop genc5sym CNSsolve> CNSsolve> evaluate ($resst1 = $i1start) CNSsolve> evaluate ($resst2 = $i2start) CNSsolve> evaluate ($resst3 = $i3start) CNSsolve> evaluate ($resst4 = $i4start) CNSsolve> evaluate ($resst5 = $i5start) CNSsolve> evaluate ($resen1 = $i1end - $icount) CNSsolve> evaluate ($resen2 = $i2end - $icount) CNSsolve> evaluate ($resen3 = $i3end - $icount) CNSsolve> evaluate ($resen4 = $i4end - $icount) CNSsolve> evaluate ($resen5 = $i5end - $icount) CNSsolve> CNSsolve> noe CNSsolve> assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) CNSsolve> (resid $resst3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 CNSsolve> assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) CNSsolve> (resid $resst4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) CNSsolve> (resid $resst4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 CNSsolve> assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) CNSsolve> (resid $resst5 and (name CA or name P or name BB) and segid $chain5) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) CNSsolve> (resid $resst5 and (name CA or name P or name BB) and segid $chain5) 0 0 0 CNSsolve> assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) CNSsolve> (resid $resst1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) CNSsolve> (resid $resst1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 CNSsolve> assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) CNSsolve> (resid $resst2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst5 and (name CA or name P or name BB) and segid $chain5) CNSsolve> (resid $resst2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 CNSsolve> assign (resid $resst5 and (name CA or name P or name BB) and segid $chain5) CNSsolve> (resid $resst3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 CNSsolve> CNSsolve> end CNSsolve> CNSsolve> evaluate ($icount = $icount + $istep) CNSsolve> evaluate ($i1start = $i1start + $istep) CNSsolve> evaluate ($i2start = $i2start + $istep) CNSsolve> evaluate ($i3start = $i3start + $istep) CNSsolve> evaluate ($i4start = $i4start + $istep) CNSsolve> evaluate ($i5start = $i5start + $istep) CNSsolve> CNSsolve> end loop genc5sym CNSsolve> CNSsolve> end loop c5symloop CNSsolve> CNSsolve> ! Define C6 symmetry restraints for symmetrical multimers CNSsolve> ! CNSsolve> eval ($istep = 10) CNSsolve> eval ($ncount = 0) CNSsolve> while ($ncount < $data.numc6sym) loop c6symloop CNSsolve> CNSsolve> eval ($ncount = $ncount + 1) CNSsolve> evaluate ($i1start = $c6sym_sta1_$ncount) CNSsolve> evaluate ($i1end = $c6sym_end1_$ncount) CNSsolve> evaluate ($chain1 = $c6sym_seg1_$ncount) CNSsolve> evaluate ($i2start = $c6sym_sta2_$ncount) CNSsolve> evaluate ($i2end = $c6sym_end2_$ncount) CNSsolve> evaluate ($chain2 = $c6sym_seg2_$ncount) CNSsolve> evaluate ($i3start = $c6sym_sta3_$ncount) CNSsolve> evaluate ($i3end = $c6sym_end3_$ncount) CNSsolve> evaluate ($chain3 = $c6sym_seg3_$ncount) CNSsolve> evaluate ($i4start = $c6sym_sta4_$ncount) CNSsolve> evaluate ($i4end = $c6sym_end4_$ncount) CNSsolve> evaluate ($chain4 = $c6sym_seg4_$ncount) CNSsolve> evaluate ($i5start = $c6sym_sta5_$ncount) CNSsolve> evaluate ($i5end = $c6sym_end5_$ncount) CNSsolve> evaluate ($chain5 = $c6sym_seg5_$ncount) CNSsolve> evaluate ($i6start = $c6sym_sta6_$ncount) CNSsolve> evaluate ($i6end = $c6sym_end6_$ncount) CNSsolve> evaluate ($chain6 = $c6sym_seg6_$ncount) CNSsolve> CNSsolve> !first check that the chain lengths are equal for the two defined molecules CNSsolve> evaluate ($diff1 = $i1end - $i1start) CNSsolve> evaluate ($diff2 = $i2end - $i2start) CNSsolve> evaluate ($diff3 = $i3end - $i3start) CNSsolve> evaluate ($diff4 = $i4end - $i4start) CNSsolve> evaluate ($diff5 = $i5end - $i5start) CNSsolve> evaluate ($diff6 = $i6end - $i6start) CNSsolve> if ($diff1 ne $diff2) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> if ($diff1 ne $diff3) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> if ($diff2 ne $diff3) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> if ($diff3 ne $diff4) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> if ($diff4 ne $diff5) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> if ($diff5 ne $diff6) then CNSsolve> display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH CNSsolve> display PLEASE CHECK CAREFULLY YOUR INPUT CNSsolve> display ... stopping ... CNSsolve> stop CNSsolve> end if CNSsolve> CNSsolve> eval ($icount = 0) CNSsolve> while ($i1start < $i1end) loop genc6sym CNSsolve> CNSsolve> evaluate ($resst1 = $i1start) CNSsolve> evaluate ($resst2 = $i2start) CNSsolve> evaluate ($resst3 = $i3start) CNSsolve> evaluate ($resst4 = $i4start) CNSsolve> evaluate ($resst5 = $i5start) CNSsolve> evaluate ($resst6 = $i6start) CNSsolve> evaluate ($resen1 = $i1end - $icount) CNSsolve> evaluate ($resen2 = $i2end - $icount) CNSsolve> evaluate ($resen3 = $i3end - $icount) CNSsolve> evaluate ($resen4 = $i4end - $icount) CNSsolve> evaluate ($resen5 = $i5end - $icount) CNSsolve> evaluate ($resen6 = $i6end - $icount) CNSsolve> CNSsolve> noe CNSsolve> CNSsolve> ! Around the C6 ring CNSsolve> ! N to N sequential restraints to prevent anti-parallel arrangements CNSsolve> CNSsolve> assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) CNSsolve> (resid $resst2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 CNSsolve> assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) CNSsolve> (resid $resst3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) CNSsolve> (resid $resst3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 CNSsolve> assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) CNSsolve> (resid $resst4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) CNSsolve> (resid $resst4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 CNSsolve> assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) CNSsolve> (resid $resst5 and (name CA or name P or name BB) and segid $chain5) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) CNSsolve> (resid $resst5 and (name CA or name P or name BB) and segid $chain5) 0 0 0 CNSsolve> assign (resid $resst5 and (name CA or name P or name BB) and segid $chain5) CNSsolve> (resid $resst6 and (name CA or name P or name BB) and segid $chain6) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst5 and (name CA or name P or name BB) and segid $chain5) CNSsolve> (resid $resst6 and (name CA or name P or name BB) and segid $chain6) 0 0 0 CNSsolve> assign (resid $resst6 and (name CA or name P or name BB) and segid $chain6) CNSsolve> (resid $resst1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst6 and (name CA or name P or name BB) and segid $chain6) CNSsolve> (resid $resst1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 CNSsolve> assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) CNSsolve> (resid $resst2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 CNSsolve> CNSsolve> ! N to C sequential restraints to assure planarity CNSsolve> CNSsolve> assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) CNSsolve> (resid $resen2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 CNSsolve> assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) CNSsolve> (resid $resen3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) CNSsolve> (resid $resen3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 CNSsolve> assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) CNSsolve> (resid $resen4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) CNSsolve> (resid $resen4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 CNSsolve> assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) CNSsolve> (resid $resen5 and (name CA or name P or name BB) and segid $chain5) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) CNSsolve> (resid $resen5 and (name CA or name P or name BB) and segid $chain5) 0 0 0 CNSsolve> assign (resid $resst5 and (name CA or name P or name BB) and segid $chain5) CNSsolve> (resid $resen6 and (name CA or name P or name BB) and segid $chain6) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst5 and (name CA or name P or name BB) and segid $chain5) CNSsolve> (resid $resen6 and (name CA or name P or name BB) and segid $chain6) 0 0 0 CNSsolve> assign (resid $resst6 and (name CA or name P or name BB) and segid $chain6) CNSsolve> (resid $resen1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 CNSsolve> CNSsolve> ! Triples CNSsolve> CNSsolve> assign (resid $resst1 and (name CA or name P or name BB) and segid $chain1) CNSsolve> (resid $resen3 and (name CA or name P or name BB) and segid $chain3) 0 0 0 CNSsolve> assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) CNSsolve> (resid $resen5 and (name CA or name P or name BB) and segid $chain5) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst3 and (name CA or name P or name BB) and segid $chain3) CNSsolve> (resid $resen5 and (name CA or name P or name BB) and segid $chain5) 0 0 0 CNSsolve> assign (resid $resst5 and (name CA or name P or name BB) and segid $chain5) CNSsolve> (resid $resen1 and (name CA or name P or name BB) and segid $chain1) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst2 and (name CA or name P or name BB) and segid $chain2) CNSsolve> (resid $resen4 and (name CA or name P or name BB) and segid $chain4) 0 0 0 CNSsolve> assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) CNSsolve> (resid $resen6 and (name CA or name P or name BB) and segid $chain6) 0 0 0 CNSsolve> CNSsolve> assign (resid $resst4 and (name CA or name P or name BB) and segid $chain4) CNSsolve> (resid $resen6 and (name CA or name P or name BB) and segid $chain6) 0 0 0 CNSsolve> assign (resid $resst6 and (name CA or name P or name BB) and segid $chain6) CNSsolve> (resid $resen2 and (name CA or name P or name BB) and segid $chain2) 0 0 0 CNSsolve> CNSsolve> end CNSsolve> CNSsolve> evaluate ($icount = $icount + $istep) CNSsolve> evaluate ($i1start = $i1start + $istep) CNSsolve> evaluate ($i2start = $i2start + $istep) CNSsolve> evaluate ($i3start = $i3start + $istep) CNSsolve> evaluate ($i4start = $i4start + $istep) CNSsolve> evaluate ($i5start = $i5start + $istep) CNSsolve> evaluate ($i6start = $i6start + $istep) CNSsolve> CNSsolve> end loop genc6sym CNSsolve> CNSsolve> end loop c6symloop CNSsolve> CNSsolve> CNSsolve> noe CNSsolve> potential symm symmetry CNSsolve> scale symm $Data.ksym CNSsolve> sqconstant symm 1.0 CNSsolve> sqexponent symm 2 CNSsolve> soexponent symm 1 CNSsolve> rswitch symm 0.5 CNSsolve> sqoffset symm 0.0 CNSsolve> asymptote symm 1.0 CNSsolve> end CNSsolve> CNSsolve>end if CNSsolve> CNSsolve>if ($Data.cmrest eq true ) then NEXTCD: condition evaluated as false CNSsolve> @MODULE:cm-restraints.cns ASSFIL: file cm-restraints.cns opened. CNSsolve>! cm-restraints.cns CNSsolve>! Define center-of-mass restraints between molecules CNSsolve>! CNSsolve>! *********************************************************************** CNSsolve>! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * CNSsolve>! * All rights reserved. * CNSsolve>! * This code is part of the HADDOCK software and governed by its * CNSsolve>! * license. Please see the LICENSE file that should have been included * CNSsolve>! * as part of this package. * CNSsolve>! *********************************************************************** CNSsolve>! CNSsolve>!define center of mass restraints between all molecules CNSsolve>!using distance restraints between CA, BB or N1 atoms with center averaging CNSsolve> CNSsolve>evaluate ($ncount = 0) CNSsolve> CNSsolve>! store original coordinates CNSsolve>do (refx = x) (all) CNSsolve>do (refy = y) (all) CNSsolve>do (refz = z) (all) CNSsolve> CNSsolve>while ($ncount < $data.ncomponents) loop nloop1 CNSsolve> evaluate ($ncount = $ncount +1) CNSsolve> evaluate ($dim_$ncount = 0.0) CNSsolve> CNSsolve> !orient molecule CNSsolve> coor orient sele=(segid $prot_segid_$ncount) end CNSsolve> CNSsolve> ! find dimensions CNSsolve> show max (x) (segid $prot_segid_$ncount and (name CA or name BB or name N1)) CNSsolve> evaluate ($xdim = $result) CNSsolve> show max (y) (segid $prot_segid_$ncount and (name CA or name BB or name N1)) CNSsolve> evaluate ($ydim = $result) CNSsolve> show max (z) (segid $prot_segid_$ncount and (name CA or name BB or name N1)) CNSsolve> evaluate ($zdim = $result) CNSsolve> show min (x) (segid $prot_segid_$ncount and (name CA or name BB or name N1)) CNSsolve> evaluate ($xdim = $xdim - $result) CNSsolve> show min (y) (segid $prot_segid_$ncount and (name CA or name BB or name N1)) CNSsolve> evaluate ($ydim = $ydim - $result) CNSsolve> show min (z) (segid $prot_segid_$ncount and (name CA or name BB or name N1)) CNSsolve> evaluate ($zdim = $zdim - $result) CNSsolve> CNSsolve> evaluate ($corr = max($xdim,$ydim)) CNSsolve> evaluate ($corr = max($corr,$zdim)) CNSsolve> CNSsolve> if ($data.cmtight eq false) then CNSsolve> ! use average of all three dimensions + 10A CNSsolve> evaluate ($dim_$ncount = ($xdim + $ydim + $zdim)/6.0) CNSsolve> else CNSsolve> ! use only the average of the smallest two dimensions CNSsolve> evaluate ($dim_$ncount = ($xdim + $ydim + $zdim - $corr)/4.0) CNSsolve> end if CNSsolve> CNSsolve> if ($toppar.dna_$ncount = true) then CNSsolve> ! Check first if not protein-DNA complex CNSsolve> do (store6 = 0) (all) CNSsolve> do (store6 = 1) (segid $prot_segid_$ncount and (name CA or name BB)) CNSsolve> show sum (store6) (all) CNSsolve> if ($result eq 0) then CNSsolve> ! we are dealing with a nucleic acid - check if DNA or RNA CNSsolve> do (store6 = 0) (all) CNSsolve> do (store6 = 1) (resn DA or resn DT or resn DC or resn DG) CNSsolve> show sum (store6) (all) CNSsolve> if ($result > 0) then CNSsolve> ! we are delaing with DNA - set dimension to 0 CNSsolve> evaluate ($dim_$ncount = 0.0) CNSsolve> end if CNSsolve> end if CNSsolve> end if CNSsolve> CNSsolve> do (store6 = 0) (all) CNSsolve> do (store6 = 1) (segid $prot_segid_$ncount and (name CA or name BB or name N1)) CNSsolve> show sum (store6) (all) CNSsolve> if ($result eq 0) then CNSsolve> ! we are dealing with a ligand set dimension to 0 CNSsolve> evaluate ($dim_$ncount = 0.0) CNSsolve> end if CNSsolve> CNSsolve>end loop nloop1 CNSsolve> CNSsolve>! restore original coordinates CNSsolve>do (x = refx) (all) CNSsolve>do (y = refy) (all) CNSsolve>do (z = refz) (all) CNSsolve> CNSsolve>eval($nchain = 0) CNSsolve>do (store9 = 0) (all) CNSsolve>do (store9 = 1) (name CA or name BB or name N1) CNSsolve>while ($nchain < $data.ncomponents) loop nloop0 CNSsolve> eval($nchain = $nchain + 1) CNSsolve> show sum (store9) (segid $prot_segid_$nchain) CNSsolve> if ($result < 3) then CNSsolve> evaluate ($selat$nchain = 0 ) CNSsolve> else CNSsolve> evaluate ($selat$nchain = 1 ) CNSsolve> end if CNSsolve>end loop nloop0 CNSsolve> CNSsolve>eval($nchain1 = 0) CNSsolve>noe CNSsolve> class contact CNSsolve> while ($nchain1 < $data.ncomponents) loop nloop1 CNSsolve> eval($nchain1 = $nchain1 + 1) CNSsolve> eval($nchain2 = $nchain1 ) CNSsolve> if ($mol_shape_$nchain1 eq false) then CNSsolve> while ($nchain2 < $data.ncomponents) loop nloop2 CNSsolve> eval($nchain2 = $nchain2 + 1) CNSsolve> if ($mol_shape_$nchain2 eq false) then CNSsolve> if ($data.cmtight eq false) then CNSsolve> eval($cm_dist = $dim_$nchain1 + $dim_$nchain2) CNSsolve> else CNSsolve> eval($cm_dist = ($dim_$nchain1 + $dim_$nchain2)/2 ) CNSsolve> end if CNSsolve> if ($selat$nchain1 = 1) then CNSsolve> if ($selat$nchain2 = 1) then CNSsolve> assign (segid $prot_segid_$nchain1 and ( name CA or name BB or name N1 )) CNSsolve> (segid $prot_segid_$nchain2 and ( name CA or name BB or name N1 )) $cm_dist $cm_dist 1.0 CNSsolve> else CNSsolve> assign (segid $prot_segid_$nchain1 and ( name CA or name BB or name N1 )) CNSsolve> (segid $prot_segid_$nchain2) $cm_dist $cm_dist 1.0 CNSsolve> end if CNSsolve> else CNSsolve> if ($selat$nchain2 = 1) then CNSsolve> assign (segid $prot_segid_$nchain1) CNSsolve> (segid $prot_segid_$nchain2 and ( name CA or name BB or name N1 )) $cm_dist $cm_dist 1.0 CNSsolve> else CNSsolve> assign (segid $prot_segid_$nchain1) CNSsolve> (segid $prot_segid_$nchain2) $cm_dist $cm_dist 1.0 CNSsolve> end if CNSsolve> end if CNSsolve> end if CNSsolve> end loop nloop2 CNSsolve> end if CNSsolve> end loop nloop1 CNSsolve> CNSsolve> averaging contact center CNSsolve> scale contact $Data.kcont CNSsolve> sqconstant contact 1.0 CNSsolve> sqexponent contact 2 CNSsolve> soexponent contact 1 CNSsolve> rswitch contact 1.0 CNSsolve> sqoffset contact 0.0 CNSsolve> asymptote contact 2.0 CNSsolve> msoexponent contact 1 CNSsolve> masymptote contact -0.1 CNSsolve> mrswitch contact 1.0 CNSsolve>end CNSsolve>end if CNSsolve> CNSsolve>if ($Data.surfrest eq true ) then NEXTCD: condition evaluated as false CNSsolve> @MODULE:surf-restraints.cns ASSFIL: file surf-restraints.cns opened. CNSsolve>! surf-restraints.cns CNSsolve>! Define surface contact restraints CNSsolve>! CNSsolve>! *********************************************************************** CNSsolve>! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. * CNSsolve>! * All rights reserved. * CNSsolve>! * This code is part of the HADDOCK software and governed by its * CNSsolve>! * license. Please see the LICENSE file that should have been included * CNSsolve>! * as part of this package. * CNSsolve>! *********************************************************************** CNSsolve>! CNSsolve>!define surface contact restraints between all molecules CNSsolve>!using distance restraints between CA atoms with sum averaging CNSsolve> CNSsolve>eval($nchain = 0) CNSsolve>do (store9 = 0) (all) CNSsolve>do (store9 = 1) (name CA or name BB or name N1) CNSsolve>while ($nchain < $data.ncomponents) loop nloop0 CNSsolve> eval($nchain = $nchain + 1) CNSsolve> show sum (store9) (segid $prot_segid_$nchain) CNSsolve> if ($result < 3) then CNSsolve> evaluate ($selat$nchain = 0) CNSsolve> evaluate ($dist$nchain = 1.0) CNSsolve> else CNSsolve> evaluate ($selat$nchain = 1) CNSsolve> evaluate ($dist$nchain = 3.5) CNSsolve> end if CNSsolve>end loop nloop0 CNSsolve> CNSsolve>eval($nchain1 = 0) CNSsolve>noe class surface CNSsolve> while ($nchain1 < $data.ncomponents) loop nloop1 CNSsolve> eval($nchain1 = $nchain1 + 1) CNSsolve> eval($nchain2 = $nchain1 ) CNSsolve> while ($nchain2 < $data.ncomponents) loop nloop2 CNSsolve> eval($nchain2 = $nchain2 + 1) CNSsolve> evaluate ($updist = $dist$nchain1 + $dist$nchain2) CNSsolve> if ($selat$nchain1 = 1) then CNSsolve> if ($selat$nchain2 = 1) then CNSsolve> assign (segid $prot_segid_$nchain1 and ( name CA or name BB or name N1 )) CNSsolve> (segid $prot_segid_$nchain2 and ( name CA or name BB or name N1 )) $updist $updist 1.0 CNSsolve> else CNSsolve> assign (segid $prot_segid_$nchain1 and ( name CA or name BB or name N1 )) CNSsolve> (segid $prot_segid_$nchain2) $updist $updist 1.0 CNSsolve> end if CNSsolve> else CNSsolve> if ($selat$nchain2 = 1) then CNSsolve> assign (segid $prot_segid_$nchain1) CNSsolve> (segid $prot_segid_$nchain2 and ( name CA or name BB or name N1 )) $updist $updist 1.0 CNSsolve> else CNSsolve> assign (segid $prot_segid_$nchain1) CNSsolve> (segid $prot_segid_$nchain2) $updist $updist 1.0 CNSsolve> end if CNSsolve> end if CNSsolve> end loop nloop2 CNSsolve> end loop nloop1 CNSsolve> CNSsolve> averaging surface sum CNSsolve> scale surface $Data.ksurf CNSsolve> sqconstant surface 1.0 CNSsolve> sqexponent surface 2 CNSsolve> soexponent surface 1 CNSsolve> rswitch surface 1.0 CNSsolve> sqoffset surface 0.0 CNSsolve> asymptote surface 2.0 CNSsolve> msoexponent surface 1 CNSsolve> masymptote surface -0.1 CNSsolve> mrswitch surface 1.0 CNSsolve>end CNSsolve>end if CNSsolve> CNSsolve>flag excl ncs end CNSsolve>evaluate ($nrig = 0) EVALUATE: symbol $NRIG set to 0.00000 (real) CNSsolve>evaluate ($nfirst = 1) EVALUATE: symbol $NFIRST set to 1.00000 (real) CNSsolve>evaluate ($bestair = 0) EVALUATE: symbol $BESTAIR set to 0.00000 (real) CNSsolve> CNSsolve>while ($nrig < $SaProtocol.ntrials) loop trials NEXTCD: condition evaluated as true CNSsolve> CNSsolve> evaluate ($nrig = $nrig + 1) EVALUATE: symbol $NRIG set to 1.00000 (real) CNSsolve> CNSsolve> if ( $log_level = "verbose" ) then NEXTCD: condition evaluated as false CNSsolve> set message=normal echo=on end CNSsolve> elseif ( $log_level = "normal" ) then NEXTCD: condition evaluated as false CNSsolve> set message=normal echo=off end CNSsolve> else CNSsolve> set message=off echo=off end MOMENTS 114300.37215224 -19140.84295181 -30258.99881899 90417.38537924 3206.73862823 77329.62320242 MOMENTS 34754.62368482 -328.77947462 -11877.21539502 27951.15909115 3414.32523970 45550.86255228 SPACING SET TO 73.386 ANGSTROM ZXCGR: gradient converged RIGID: main coordinates set to best minimum ZXCGR: gradient converged RIGID: main coordinates set to best minimum ZXCGR: gradient converged RIGID: main coordinates set to best minimum ZXCGR: gradient converged RIGID: main coordinates set to best minimum ZXCGR: gradient converged RIGID: main coordinates set to best minimum ZXCGR: gradient converged RIGID: main coordinates set to best minimum ZXCGR: gradient converged RIGID: main coordinates set to best minimum ZXCGR: gradient converged RIGID: main coordinates set to best minimum ZXCGR: gradient converged RIGID: main coordinates set to best minimum ZXCGR: gradient converged RIGID: main coordinates set to best minimum NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions and 0 interactions(1-4) NBONDS: found 0 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 3741 intra-atom interactions NBONDS: found 0 intra-atom interactions %atoms "A -95 -THR -CA " and "B -17 -ARG -NE " only 0.35 A apart %atoms "A -95 -THR -HG1 " and "B -17 -ARG -NH1 " only 0.35 A apart NBONDS: found 12711 intra-atom interactions NBONDS: found 2 nonbonded violations --------------- cycle= 10 -------------------------------------------------- | Etotal =0.34E+08 grad(E)=0.12E+07 E(VDW )=0.34E+08 E(ELEC)=-26.313 | | E(NOE )=197.993 | ------------------------------------------------------------------------------- NBONDS: found 0 intra-atom interactions NBONDS: found 88 intra-atom interactions NBONDS: found 1623 intra-atom interactions NBONDS: found 444 intra-atom interactions NBONDS: found 326 intra-atom interactions NBONDS: found 401 intra-atom interactions NBONDS: found 0 intra-atom interactions %atoms "A -40 -VAL -CA " and "B -17 -ARG -NH1 " only 0.40 A apart NBONDS: found 2963 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 401 intra-atom interactions NBONDS: found 1028 intra-atom interactions --------------- cycle= 20 -------------------------------------------------- | Etotal =1001.889 grad(E)=0.490 E(VDW )=-2.646 E(ELEC)=-3.178 | | E(NOE )=1007.712 | ------------------------------------------------------------------------------- NBONDS: found 1784 intra-atom interactions %atoms "A -46 -VAL -CG1 " and "B -17 -ARG -HN " only 0.44 A apart NBONDS: found 13278 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 5842 intra-atom interactions %atoms "A -40 -VAL -CG1 " and "B -17 -ARG -NH1 " only 0.41 A apart NBONDS: found 3445 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 2495 intra-atom interactions NBONDS: found 2121 intra-atom interactions ZXCGR: Line search terminated NBONDS: found 1784 intra-atom interactions RIGID: main coordinates set to best minimum --------------- cycle= 1 -------------------------------------------------- | Etotal =867.331 grad(E)=1.369 E(VDW )=11.918 E(ELEC)=-3.105 | | E(NOE )=858.518 | ------------------------------------------------------------------------------- NBONDS: found 2313 intra-atom interactions %atoms "A -72 -GLU -OE2 " and "B -85 -GLU -CB " only 0.40 A apart %atoms "A -76 -ALA -CA " and "B -17 -ARG -HH11" only 0.10 A apart NBONDS: found 15024 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 6966 intra-atom interactions NBONDS: found 2313 intra-atom interactions NBONDS: found 4139 intra-atom interactions NBONDS: found 3087 intra-atom interactions --------------- cycle= 10 -------------------------------------------------- | Etotal =899.353 grad(E)=21.295 E(VDW )=228.007 E(ELEC)=-8.294 | | E(NOE )=679.641 | ------------------------------------------------------------------------------- NBONDS: found 2496 intra-atom interactions NBONDS: found 3248 intra-atom interactions NBONDS: found 2679 intra-atom interactions --------------- cycle= 20 -------------------------------------------------- | Etotal =747.453 grad(E)=2.165 E(VDW )=27.494 E(ELEC)=-5.891 | | E(NOE )=725.850 | ------------------------------------------------------------------------------- NBONDS: found 2270 intra-atom interactions NBONDS: found 2183 intra-atom interactions