diff --git a/.gitignore b/.gitignore
index 2c42823be..e9f58de98 100644
--- a/.gitignore
+++ b/.gitignore
@@ -139,4 +139,3 @@ tags
bin/cns
# ignore generated data of the examples
examples/*/run*
-
diff --git a/examples/rigid_body_docking/1a2k_l_u.pdb b/examples/rigid_body_docking/1a2k_l_u.pdb
new file mode 100644
index 000000000..200bc2c81
--- /dev/null
+++ b/examples/rigid_body_docking/1a2k_l_u.pdb
@@ -0,0 +1,1643 @@
+ATOM 1 N GLU B 6 72.093 26.103 78.886 1.00 90.93 B N
+ATOM 2 CA GLU B 6 71.909 24.863 78.143 1.00 89.56 B C
+ATOM 3 C GLU B 6 70.753 24.029 78.676 1.00 88.11 B C
+ATOM 4 O GLU B 6 70.717 23.551 79.806 1.00 89.09 B O
+ATOM 5 CB GLU B 6 73.198 24.033 78.138 1.00 88.59 B C
+ATOM 6 N PRO B 7 69.782 23.768 77.777 1.00 84.17 B N
+ATOM 7 CA PRO B 7 68.652 22.911 78.082 1.00 81.00 B C
+ATOM 8 C PRO B 7 69.045 21.441 78.191 1.00 75.23 B C
+ATOM 9 O PRO B 7 70.218 21.092 78.333 1.00 77.67 B O
+ATOM 10 CB PRO B 7 67.680 23.136 76.936 1.00 82.85 B C
+ATOM 11 CG PRO B 7 68.301 24.034 75.933 1.00 82.55 B C
+ATOM 12 CD PRO B 7 69.717 24.287 76.392 1.00 82.43 B C
+ATOM 13 N GLN B 8 68.074 20.537 78.178 1.00 66.95 B N
+ATOM 14 CA GLN B 8 68.271 19.096 78.242 1.00 54.10 B C
+ATOM 15 C GLN B 8 67.594 18.431 77.036 1.00 47.74 B C
+ATOM 16 O GLN B 8 66.425 18.740 76.799 1.00 48.44 B O
+ATOM 17 CB GLN B 8 67.635 18.519 79.506 1.00 58.13 B C
+ATOM 18 CG GLN B 8 68.341 18.790 80.825 1.00 60.49 B C
+ATOM 19 CD GLN B 8 68.076 17.742 81.882 1.00 54.77 B C
+ATOM 20 OE1 GLN B 8 67.064 17.045 81.831 1.00 57.58 B O
+ATOM 21 NE2 GLN B 8 68.960 17.607 82.854 1.00 54.12 B N
+ATOM 22 N VAL B 9 68.267 17.585 76.288 1.00 42.52 B N
+ATOM 23 CA VAL B 9 67.660 16.788 75.223 1.00 41.76 B C
+ATOM 24 C VAL B 9 66.797 15.685 75.858 1.00 38.61 B C
+ATOM 25 O VAL B 9 67.356 14.761 76.444 1.00 34.23 B O
+ATOM 26 CB VAL B 9 68.728 16.127 74.335 1.00 46.64 B C
+ATOM 27 CG1 VAL B 9 68.099 15.271 73.240 1.00 46.84 B C
+ATOM 28 CG2 VAL B 9 69.666 17.162 73.699 1.00 42.73 B C
+ATOM 29 N GLN B 10 65.489 15.758 75.725 1.00 39.80 B N
+ATOM 30 CA GLN B 10 64.511 14.880 76.356 1.00 40.83 B C
+ATOM 31 C GLN B 10 63.475 14.339 75.387 1.00 39.53 B C
+ATOM 32 O GLN B 10 63.138 15.011 74.412 1.00 41.49 B O
+ATOM 33 CB GLN B 10 63.737 15.706 77.398 1.00 44.01 B C
+ATOM 34 CG GLN B 10 64.249 15.651 78.831 1.00 49.91 B C
+ATOM 35 CD GLN B 10 63.396 16.593 79.681 1.00 48.59 B C
+ATOM 36 OE1 GLN B 10 63.459 17.802 79.479 1.00 54.89 B O
+ATOM 37 NE2 GLN B 10 62.616 16.090 80.614 1.00 51.57 B N
+ATOM 38 N PHE B 11 63.118 13.046 75.428 1.00 39.11 B N
+ATOM 39 CA PHE B 11 62.153 12.412 74.552 1.00 34.71 B C
+ATOM 40 C PHE B 11 61.035 11.696 75.305 1.00 34.11 B C
+ATOM 41 O PHE B 11 61.309 10.784 76.108 1.00 34.64 B O
+ATOM 42 CB PHE B 11 62.793 11.368 73.610 1.00 39.06 B C
+ATOM 43 CG PHE B 11 63.977 11.806 72.791 1.00 41.49 B C
+ATOM 44 CD1 PHE B 11 63.844 12.711 71.753 1.00 38.60 B C
+ATOM 45 CD2 PHE B 11 65.261 11.418 73.146 1.00 42.71 B C
+ATOM 46 CE1 PHE B 11 64.947 13.138 71.047 1.00 36.62 B C
+ATOM 47 CE2 PHE B 11 66.376 11.831 72.430 1.00 41.95 B C
+ATOM 48 CZ PHE B 11 66.211 12.701 71.367 1.00 39.45 B C
+ATOM 49 N LYS B 12 59.766 11.918 74.954 1.00 33.89 B N
+ATOM 50 CA LYS B 12 58.690 11.101 75.522 1.00 33.55 B C
+ATOM 51 C LYS B 12 58.608 9.734 74.820 1.00 33.51 B C
+ATOM 52 O LYS B 12 58.430 9.636 73.597 1.00 33.50 B O
+ATOM 53 CB LYS B 12 57.353 11.832 75.484 1.00 31.42 B C
+ATOM 54 CG LYS B 12 56.178 11.038 76.028 1.00 33.89 B C
+ATOM 55 CD LYS B 12 54.867 11.821 76.116 1.00 28.12 B C
+ATOM 56 CE LYS B 12 53.715 10.820 76.216 1.00 30.64 B C
+ATOM 57 NZ LYS B 12 52.421 11.397 76.678 1.00 29.61 B N
+ATOM 58 N LEU B 13 58.767 8.648 75.554 1.00 31.60 B N
+ATOM 59 CA LEU B 13 58.646 7.281 75.036 1.00 32.46 B C
+ATOM 60 C LEU B 13 57.475 6.573 75.724 1.00 31.83 B C
+ATOM 61 O LEU B 13 57.450 6.440 76.963 1.00 28.28 B O
+ATOM 62 CB LEU B 13 59.961 6.546 75.272 1.00 28.48 B C
+ATOM 63 CG LEU B 13 60.239 5.177 74.694 1.00 32.73 B C
+ATOM 64 CD1 LEU B 13 61.742 4.871 74.776 1.00 30.83 B C
+ATOM 65 CD2 LEU B 13 59.475 4.002 75.299 1.00 20.93 B C
+ATOM 66 N VAL B 14 56.564 5.992 74.944 1.00 33.44 B N
+ATOM 67 CA VAL B 14 55.441 5.227 75.535 1.00 32.73 B C
+ATOM 68 C VAL B 14 55.704 3.723 75.411 1.00 33.74 B C
+ATOM 69 O VAL B 14 56.024 3.204 74.318 1.00 31.15 B O
+ATOM 70 CB VAL B 14 54.083 5.570 74.909 1.00 33.12 B C
+ATOM 71 CG1 VAL B 14 53.522 6.896 75.443 1.00 34.24 B C
+ATOM 72 CG2 VAL B 14 54.164 5.626 73.386 1.00 27.41 B C
+ATOM 73 N LEU B 15 55.627 3.032 76.529 1.00 31.98 B N
+ATOM 74 CA LEU B 15 55.852 1.582 76.614 1.00 31.99 B C
+ATOM 75 C LEU B 15 54.507 0.886 76.730 1.00 32.02 B C
+ATOM 76 O LEU B 15 53.781 1.176 77.695 1.00 32.98 B O
+ATOM 77 CB LEU B 15 56.669 1.303 77.875 1.00 33.79 B C
+ATOM 78 CG LEU B 15 57.507 0.073 78.094 1.00 35.19 B C
+ATOM 79 CD1 LEU B 15 57.615 -0.293 79.572 1.00 25.55 B C
+ATOM 80 CD2 LEU B 15 57.129 -1.146 77.274 1.00 35.28 B C
+ATOM 81 N VAL B 16 54.004 0.218 75.692 1.00 35.04 B N
+ATOM 82 CA VAL B 16 52.670 -0.414 75.703 1.00 32.39 B C
+ATOM 83 C VAL B 16 52.731 -1.908 75.382 1.00 31.58 B C
+ATOM 84 O VAL B 16 53.767 -2.432 74.957 1.00 27.10 B O
+ATOM 85 CB VAL B 16 51.683 0.260 74.738 1.00 30.85 B C
+ATOM 86 CG1 VAL B 16 51.312 1.687 75.124 1.00 30.21 B C
+ATOM 87 CG2 VAL B 16 52.139 0.210 73.279 1.00 29.53 B C
+ATOM 88 N GLY B 17 51.672 -2.671 75.678 1.00 35.12 B N
+ATOM 89 CA GLY B 17 51.607 -4.126 75.457 1.00 27.29 B C
+ATOM 90 C GLY B 17 50.646 -4.795 76.433 1.00 29.89 B C
+ATOM 91 O GLY B 17 50.230 -4.133 77.394 1.00 30.60 B O
+ATOM 92 N ASP B 18 50.180 -6.029 76.215 1.00 28.75 B N
+ATOM 93 CA ASP B 18 49.251 -6.685 77.131 1.00 29.40 B C
+ATOM 94 C ASP B 18 49.780 -6.851 78.565 1.00 30.39 B C
+ATOM 95 O ASP B 18 50.972 -6.959 78.857 1.00 26.94 B O
+ATOM 96 CB ASP B 18 48.855 -8.068 76.620 1.00 28.97 B C
+ATOM 97 CG ASP B 18 47.958 -8.164 75.439 1.00 34.56 B C
+ATOM 98 OD1 ASP B 18 47.564 -7.164 74.805 1.00 35.53 B O
+ATOM 99 OD2 ASP B 18 47.596 -9.322 75.082 1.00 43.89 B O
+ATOM 100 N GLY B 19 48.853 -7.036 79.513 1.00 30.36 B N
+ATOM 101 CA GLY B 19 49.199 -7.278 80.909 1.00 29.82 B C
+ATOM 102 C GLY B 19 49.907 -8.627 81.032 1.00 34.15 B C
+ATOM 103 O GLY B 19 49.645 -9.542 80.234 1.00 35.84 B O
+ATOM 104 N GLY B 20 50.937 -8.716 81.876 1.00 31.22 B N
+ATOM 105 CA GLY B 20 51.698 -9.913 82.098 1.00 32.14 B C
+ATOM 106 C GLY B 20 52.909 -10.148 81.202 1.00 34.07 B C
+ATOM 107 O GLY B 20 53.662 -11.135 81.406 1.00 32.74 B O
+ATOM 108 N THR B 21 53.210 -9.242 80.277 1.00 28.73 B N
+ATOM 109 CA THR B 21 54.314 -9.396 79.350 1.00 30.66 B C
+ATOM 110 C THR B 21 55.668 -8.980 79.859 1.00 28.65 B C
+ATOM 111 O THR B 21 56.678 -9.385 79.253 1.00 29.59 B O
+ATOM 112 CB THR B 21 54.016 -8.754 77.985 1.00 30.44 B C
+ATOM 113 OG1 THR B 21 53.731 -7.354 78.141 1.00 36.22 B O
+ATOM 114 CG2 THR B 21 52.816 -9.402 77.308 1.00 24.49 B C
+ATOM 115 N GLY B 22 55.777 -8.196 80.929 1.00 30.27 B N
+ATOM 116 CA GLY B 22 57.058 -7.837 81.516 1.00 28.27 B C
+ATOM 117 C GLY B 22 57.495 -6.390 81.371 1.00 30.20 B C
+ATOM 118 O GLY B 22 58.687 -6.067 81.613 1.00 25.41 B O
+ATOM 119 N LYS B 23 56.558 -5.481 81.085 1.00 29.16 B N
+ATOM 120 CA LYS B 23 56.822 -4.057 80.917 1.00 29.13 B C
+ATOM 121 C LYS B 23 57.436 -3.417 82.157 1.00 31.39 B C
+ATOM 122 O LYS B 23 58.558 -2.874 82.092 1.00 31.63 B O
+ATOM 123 CB LYS B 23 55.570 -3.278 80.491 1.00 27.76 B C
+ATOM 124 CG LYS B 23 54.914 -3.762 79.218 1.00 31.69 B C
+ATOM 125 CD LYS B 23 53.666 -3.105 78.764 1.00 28.02 B C
+ATOM 126 CE LYS B 23 52.461 -3.027 79.634 1.00 32.84 B C
+ATOM 127 NZ LYS B 23 51.898 -4.334 80.099 1.00 34.96 B N
+ATOM 128 N THR B 24 56.793 -3.568 83.305 1.00 30.51 B N
+ATOM 129 CA THR B 24 57.236 -3.060 84.599 1.00 30.93 B C
+ATOM 130 C THR B 24 58.535 -3.700 85.052 1.00 34.61 B C
+ATOM 131 O THR B 24 59.473 -2.972 85.434 1.00 34.62 B O
+ATOM 132 CB THR B 24 56.148 -3.201 85.682 1.00 32.22 B C
+ATOM 133 OG1 THR B 24 54.947 -2.505 85.285 1.00 33.41 B O
+ATOM 134 CG2 THR B 24 56.602 -2.623 87.017 1.00 31.25 B C
+ATOM 135 N THR B 25 58.739 -5.025 84.938 1.00 31.44 B N
+ATOM 136 CA THR B 25 60.063 -5.591 85.187 1.00 30.37 B C
+ATOM 137 C THR B 25 61.150 -5.045 84.256 1.00 30.69 B C
+ATOM 138 O THR B 25 62.246 -4.740 84.753 1.00 28.39 B O
+ATOM 139 CB THR B 25 60.032 -7.125 85.036 1.00 30.50 B C
+ATOM 140 OG1 THR B 25 58.971 -7.667 85.828 1.00 29.82 B O
+ATOM 141 CG2 THR B 25 61.348 -7.724 85.499 1.00 30.60 B C
+ATOM 142 N PHE B 26 60.929 -4.881 82.948 1.00 30.38 B N
+ATOM 143 CA PHE B 26 61.879 -4.290 82.015 1.00 32.57 B C
+ATOM 144 C PHE B 26 62.297 -2.845 82.291 1.00 32.86 B C
+ATOM 145 O PHE B 26 63.480 -2.519 82.221 1.00 29.87 B O
+ATOM 146 CB PHE B 26 61.309 -4.353 80.581 1.00 30.74 B C
+ATOM 147 CG PHE B 26 62.200 -3.780 79.513 1.00 30.39 B C
+ATOM 148 CD1 PHE B 26 63.376 -4.420 79.144 1.00 26.93 B C
+ATOM 149 CD2 PHE B 26 61.847 -2.601 78.876 1.00 30.47 B C
+ATOM 150 CE1 PHE B 26 64.183 -3.925 78.155 1.00 27.64 B C
+ATOM 151 CE2 PHE B 26 62.668 -2.076 77.890 1.00 31.99 B C
+ATOM 152 CZ PHE B 26 63.837 -2.729 77.539 1.00 32.52 B C
+ATOM 153 N VAL B 27 61.367 -1.926 82.587 1.00 32.36 B N
+ATOM 154 CA VAL B 27 61.651 -0.548 82.890 1.00 32.77 B C
+ATOM 155 C VAL B 27 62.422 -0.390 84.193 1.00 33.44 B C
+ATOM 156 O VAL B 27 63.507 0.244 84.164 1.00 31.17 B O
+ATOM 157 CB VAL B 27 60.445 0.399 82.796 1.00 34.04 B C
+ATOM 158 CG1 VAL B 27 59.552 0.454 84.032 1.00 25.93 B C
+ATOM 159 CG2 VAL B 27 60.895 1.825 82.463 1.00 31.62 B C
+ATOM 160 N LYS B 28 62.176 -1.167 85.232 1.00 33.72 B N
+ATOM 161 CA LYS B 28 62.863 -1.244 86.493 1.00 37.47 B C
+ATOM 162 C LYS B 28 64.302 -1.713 86.531 1.00 35.42 B C
+ATOM 163 O LYS B 28 64.955 -1.483 87.581 1.00 33.57 B O
+ATOM 164 CB LYS B 28 62.097 -2.146 87.495 1.00 44.61 B C
+ATOM 165 CG LYS B 28 60.972 -1.465 88.255 1.00 49.49 B C
+ATOM 166 CD LYS B 28 60.173 -2.495 89.045 1.00 55.82 B C
+ATOM 167 CE LYS B 28 59.025 -1.892 89.835 1.00 58.60 B C
+ATOM 168 NZ LYS B 28 59.408 -1.496 91.217 1.00 58.24 B N
+ATOM 169 N ARG B 29 64.917 -2.267 85.498 1.00 31.14 B N
+ATOM 170 CA ARG B 29 66.326 -2.561 85.416 1.00 29.08 B C
+ATOM 171 C ARG B 29 67.224 -1.334 85.484 1.00 30.19 B C
+ATOM 172 O ARG B 29 68.341 -1.395 86.050 1.00 30.45 B O
+ATOM 173 CB ARG B 29 66.642 -3.347 84.138 1.00 29.82 B C
+ATOM 174 CG ARG B 29 65.731 -4.502 83.784 1.00 29.28 B C
+ATOM 175 CD ARG B 29 65.542 -5.527 84.882 1.00 31.37 B C
+ATOM 176 NE ARG B 29 66.760 -6.222 85.303 1.00 28.52 B N
+ATOM 177 CZ ARG B 29 66.792 -7.011 86.368 1.00 33.11 B C
+ATOM 178 NH1 ARG B 29 65.708 -7.183 87.128 1.00 32.90 B N
+ATOM 179 NH2 ARG B 29 67.910 -7.648 86.695 1.00 31.19 B N
+ATOM 180 N HIS B 30 66.877 -0.209 84.877 1.00 30.20 B N
+ATOM 181 CA HIS B 30 67.628 1.064 85.009 1.00 32.30 B C
+ATOM 182 C HIS B 30 67.409 1.609 86.425 1.00 30.95 B C
+ATOM 183 O HIS B 30 66.360 2.143 86.812 1.00 31.46 B O
+ATOM 184 CB HIS B 30 67.126 2.039 83.954 1.00 29.20 B C
+ATOM 185 CG HIS B 30 67.949 3.272 83.793 1.00 34.43 B C
+ATOM 186 ND1 HIS B 30 67.995 4.274 84.756 1.00 31.04 B N
+ATOM 187 CD2 HIS B 30 68.710 3.689 82.741 1.00 27.65 B C
+ATOM 188 CE1 HIS B 30 68.810 5.221 84.315 1.00 31.37 B C
+ATOM 189 NE2 HIS B 30 69.262 4.885 83.119 1.00 31.50 B N
+ATOM 190 N LEU B 31 68.368 1.384 87.319 1.00 28.53 B N
+ATOM 191 CA LEU B 31 68.146 1.663 88.726 1.00 31.18 B C
+ATOM 192 C LEU B 31 67.846 3.103 89.041 1.00 31.46 B C
+ATOM 193 O LEU B 31 67.029 3.297 89.968 1.00 31.94 B O
+ATOM 194 CB LEU B 31 69.230 1.072 89.608 1.00 30.00 B C
+ATOM 195 CG LEU B 31 69.424 -0.437 89.669 1.00 30.90 B C
+ATOM 196 CD1 LEU B 31 70.742 -0.761 90.380 1.00 29.94 B C
+ATOM 197 CD2 LEU B 31 68.267 -1.127 90.348 1.00 25.19 B C
+ATOM 198 N THR B 32 68.534 4.125 88.518 1.00 29.85 B N
+ATOM 199 CA THR B 32 68.292 5.517 88.860 1.00 31.55 B C
+ATOM 200 C THR B 32 66.970 6.065 88.366 1.00 32.82 B C
+ATOM 201 O THR B 32 66.224 6.727 89.112 1.00 28.69 B O
+ATOM 202 CB THR B 32 69.435 6.454 88.438 1.00 31.35 B C
+ATOM 203 OG1 THR B 32 70.699 5.934 88.859 1.00 28.15 B O
+ATOM 204 CG2 THR B 32 69.237 7.836 89.047 1.00 27.03 B C
+ATOM 205 N GLY B 33 66.469 5.610 87.213 1.00 39.61 B N
+ATOM 206 CA GLY B 33 65.128 5.864 86.703 1.00 38.91 B C
+ATOM 207 C GLY B 33 63.999 5.423 87.631 1.00 37.46 B C
+ATOM 208 O GLY B 33 62.920 6.050 87.638 1.00 33.37 B O
+ATOM 209 N GLU B 34 64.158 4.268 88.294 1.00 32.87 B N
+ATOM 210 CA GLU B 34 63.219 3.738 89.259 1.00 35.23 B C
+ATOM 211 C GLU B 34 63.270 4.538 90.566 1.00 36.99 B C
+ATOM 212 O GLU B 34 62.190 4.879 91.084 1.00 35.54 B O
+ATOM 213 CB GLU B 34 63.432 2.241 89.483 1.00 33.00 B C
+ATOM 214 CG GLU B 34 62.815 1.679 90.752 1.00 34.19 B C
+ATOM 215 CD GLU B 34 61.323 1.544 90.724 1.00 37.00 B C
+ATOM 216 OE1 GLU B 34 60.658 1.758 89.693 1.00 44.25 B O
+ATOM 217 OE2 GLU B 34 60.735 1.175 91.752 1.00 44.92 B O
+ATOM 218 N PHE B 35 64.461 4.922 91.032 1.00 34.29 B N
+ATOM 219 CA PHE B 35 64.659 5.820 92.141 1.00 36.25 B C
+ATOM 220 C PHE B 35 64.009 7.203 91.931 1.00 31.59 B C
+ATOM 221 O PHE B 35 63.356 7.699 92.851 1.00 27.28 B O
+ATOM 222 CB PHE B 35 66.120 6.069 92.509 1.00 33.27 B C
+ATOM 223 CG PHE B 35 66.433 6.802 93.776 1.00 35.58 B C
+ATOM 224 CD1 PHE B 35 65.721 6.601 94.950 1.00 37.07 B C
+ATOM 225 CD2 PHE B 35 67.516 7.671 93.845 1.00 39.86 B C
+ATOM 226 CE1 PHE B 35 66.080 7.171 96.148 1.00 32.58 B C
+ATOM 227 CE2 PHE B 35 67.850 8.323 95.027 1.00 40.64 B C
+ATOM 228 CZ PHE B 35 67.143 8.057 96.184 1.00 40.03 B C
+ATOM 229 N GLU B 36 64.179 7.827 90.775 1.00 26.60 B N
+ATOM 230 CA GLU B 36 63.622 9.135 90.513 1.00 31.47 B C
+ATOM 231 C GLU B 36 62.292 9.124 89.783 1.00 35.25 B C
+ATOM 232 O GLU B 36 61.892 10.171 89.244 1.00 39.36 B O
+ATOM 233 CB GLU B 36 64.645 9.975 89.742 1.00 32.81 B C
+ATOM 234 CG GLU B 36 66.074 9.959 90.240 1.00 32.88 B C
+ATOM 235 CD GLU B 36 66.332 11.008 91.295 1.00 44.52 B C
+ATOM 236 OE1 GLU B 36 65.381 11.369 92.029 1.00 44.69 B O
+ATOM 237 OE2 GLU B 36 67.476 11.515 91.390 1.00 49.55 B O
+ATOM 238 N LYS B 37 61.511 8.049 89.714 1.00 34.98 B N
+ATOM 239 CA LYS B 37 60.228 8.076 89.027 1.00 37.96 B C
+ATOM 240 C LYS B 37 59.164 9.004 89.606 1.00 37.54 B C
+ATOM 241 O LYS B 37 59.124 9.254 90.806 1.00 38.90 B O
+ATOM 242 CB LYS B 37 59.710 6.633 88.943 1.00 38.92 B C
+ATOM 243 CG LYS B 37 59.175 6.049 90.240 1.00 36.72 B C
+ATOM 244 CD LYS B 37 59.027 4.533 90.078 1.00 41.37 B C
+ATOM 245 CE LYS B 37 57.973 3.951 90.981 1.00 39.56 B C
+ATOM 246 NZ LYS B 37 58.253 2.585 91.477 1.00 47.83 B N
+ATOM 247 N LYS B 38 58.189 9.407 88.798 1.00 36.75 B N
+ATOM 248 CA LYS B 38 57.039 10.232 89.138 1.00 36.83 B C
+ATOM 249 C LYS B 38 55.692 9.550 88.887 1.00 37.87 B C
+ATOM 250 O LYS B 38 55.334 9.256 87.723 1.00 39.01 B O
+ATOM 251 CB LYS B 38 57.070 11.466 88.204 1.00 40.38 B C
+ATOM 252 CG LYS B 38 56.003 12.501 88.502 1.00 47.49 B C
+ATOM 253 CD LYS B 38 56.308 13.838 87.846 1.00 44.70 B C
+ATOM 254 CE LYS B 38 55.546 14.022 86.546 1.00 49.67 B C
+ATOM 255 NZ LYS B 38 55.679 15.440 86.056 1.00 54.88 B N
+ATOM 256 N TYR B 39 54.878 9.358 89.901 1.00 33.00 B N
+ATOM 257 CA TYR B 39 53.575 8.722 89.761 1.00 35.55 B C
+ATOM 258 C TYR B 39 52.465 9.723 89.483 1.00 37.10 B C
+ATOM 259 O TYR B 39 52.343 10.662 90.262 1.00 35.20 B O
+ATOM 260 CB TYR B 39 53.252 7.923 91.038 1.00 38.31 B C
+ATOM 261 CG TYR B 39 51.858 7.341 91.095 1.00 40.75 B C
+ATOM 262 CD1 TYR B 39 51.395 6.524 90.060 1.00 41.33 B C
+ATOM 263 CD2 TYR B 39 51.011 7.605 92.168 1.00 39.32 B C
+ATOM 264 CE1 TYR B 39 50.128 5.990 90.101 1.00 43.60 B C
+ATOM 265 CE2 TYR B 39 49.742 7.069 92.211 1.00 41.83 B C
+ATOM 266 CZ TYR B 39 49.303 6.270 91.179 1.00 45.20 B C
+ATOM 267 OH TYR B 39 48.046 5.705 91.199 1.00 47.80 B O
+ATOM 268 N VAL B 40 51.725 9.603 88.367 1.00 37.26 B N
+ATOM 269 CA VAL B 40 50.616 10.496 88.053 1.00 38.52 B C
+ATOM 270 C VAL B 40 49.314 9.691 87.984 1.00 38.32 B C
+ATOM 271 O VAL B 40 48.989 9.111 86.929 1.00 39.85 B O
+ATOM 272 CB VAL B 40 50.759 11.293 86.747 1.00 42.68 B C
+ATOM 273 CG1 VAL B 40 49.694 12.415 86.693 1.00 38.93 B C
+ATOM 274 CG2 VAL B 40 52.111 11.942 86.511 1.00 41.53 B C
+ATOM 275 N ALA B 41 48.490 9.723 89.023 1.00 35.67 B N
+ATOM 276 CA ALA B 41 47.311 8.897 89.185 1.00 34.87 B C
+ATOM 277 C ALA B 41 46.205 9.056 88.163 1.00 38.55 B C
+ATOM 278 O ALA B 41 45.636 8.027 87.724 1.00 34.99 B O
+ATOM 279 CB ALA B 41 46.679 9.077 90.572 1.00 35.67 B C
+ATOM 280 N THR B 42 45.911 10.296 87.720 1.00 34.94 B N
+ATOM 281 CA THR B 42 44.860 10.523 86.748 1.00 35.61 B C
+ATOM 282 C THR B 42 45.192 10.077 85.343 1.00 40.63 B C
+ATOM 283 O THR B 42 44.315 9.577 84.604 1.00 41.44 B O
+ATOM 284 CB THR B 42 44.275 11.946 86.792 1.00 41.07 B C
+ATOM 285 OG1 THR B 42 45.207 12.990 86.497 1.00 29.19 B O
+ATOM 286 CG2 THR B 42 43.702 12.192 88.197 1.00 40.88 B C
+ATOM 287 N LEU B 43 46.462 10.055 84.920 1.00 41.55 B N
+ATOM 288 CA LEU B 43 46.879 9.407 83.689 1.00 42.93 B C
+ATOM 289 C LEU B 43 47.062 7.899 83.800 1.00 39.78 B C
+ATOM 290 O LEU B 43 47.207 7.222 82.770 1.00 40.95 B O
+ATOM 291 CB LEU B 43 48.183 10.077 83.194 1.00 45.35 B C
+ATOM 292 CG LEU B 43 48.077 11.554 82.811 1.00 44.58 B C
+ATOM 293 CD1 LEU B 43 49.443 12.160 82.581 1.00 45.13 B C
+ATOM 294 CD2 LEU B 43 47.206 11.745 81.571 1.00 40.76 B C
+ATOM 295 N GLY B 44 47.222 7.304 84.978 1.00 40.21 B N
+ATOM 296 CA GLY B 44 47.476 5.866 85.128 1.00 38.99 B C
+ATOM 297 C GLY B 44 48.901 5.535 84.655 1.00 38.66 B C
+ATOM 298 O GLY B 44 49.106 4.633 83.836 1.00 34.42 B O
+ATOM 299 N VAL B 45 49.890 6.277 85.188 1.00 36.35 B N
+ATOM 300 CA VAL B 45 51.261 6.089 84.704 1.00 35.76 B C
+ATOM 301 C VAL B 45 52.313 6.445 85.728 1.00 34.55 B C
+ATOM 302 O VAL B 45 52.071 7.232 86.636 1.00 36.89 B O
+ATOM 303 CB VAL B 45 51.445 6.965 83.433 1.00 36.63 B C
+ATOM 304 CG1 VAL B 45 51.308 8.448 83.766 1.00 32.57 B C
+ATOM 305 CG2 VAL B 45 52.766 6.701 82.721 1.00 30.47 B C
+ATOM 306 N GLU B 46 53.487 5.837 85.665 1.00 37.82 B N
+ATOM 307 CA GLU B 46 54.715 6.183 86.340 1.00 40.31 B C
+ATOM 308 C GLU B 46 55.789 6.529 85.286 1.00 39.09 B C
+ATOM 309 O GLU B 46 56.062 5.696 84.419 1.00 36.30 B O
+ATOM 310 CB GLU B 46 55.237 5.065 87.241 1.00 44.85 B C
+ATOM 311 CG GLU B 46 54.277 4.662 88.335 1.00 52.15 B C
+ATOM 312 CD GLU B 46 54.878 3.913 89.482 1.00 55.40 B C
+ATOM 313 OE1 GLU B 46 55.430 2.810 89.276 1.00 55.54 B O
+ATOM 314 OE2 GLU B 46 54.833 4.471 90.604 1.00 59.84 B O
+ATOM 315 N VAL B 47 56.341 7.733 85.318 1.00 35.78 B N
+ATOM 316 CA VAL B 47 57.303 8.179 84.315 1.00 34.45 B C
+ATOM 317 C VAL B 47 58.718 8.028 84.853 1.00 37.84 B C
+ATOM 318 O VAL B 47 59.036 8.516 85.949 1.00 40.69 B O
+ATOM 319 CB VAL B 47 57.118 9.654 83.897 1.00 41.27 B C
+ATOM 320 CG1 VAL B 47 58.085 10.035 82.775 1.00 34.33 B C
+ATOM 321 CG2 VAL B 47 55.671 9.949 83.504 1.00 35.72 B C
+ATOM 322 N HIS B 48 59.523 7.272 84.119 1.00 34.96 B N
+ATOM 323 CA HIS B 48 60.872 6.937 84.594 1.00 33.60 B C
+ATOM 324 C HIS B 48 61.893 7.678 83.735 1.00 31.61 B C
+ATOM 325 O HIS B 48 61.925 7.486 82.528 1.00 34.04 B O
+ATOM 326 CB HIS B 48 61.091 5.435 84.491 1.00 30.52 B C
+ATOM 327 CG HIS B 48 60.330 4.481 85.339 1.00 33.78 B C
+ATOM 328 ND1 HIS B 48 60.967 3.580 86.194 1.00 25.74 B N
+ATOM 329 CD2 HIS B 48 58.996 4.189 85.428 1.00 31.45 B C
+ATOM 330 CE1 HIS B 48 60.042 2.837 86.806 1.00 23.01 B C
+ATOM 331 NE2 HIS B 48 58.846 3.182 86.368 1.00 27.36 B N
+ATOM 332 N PRO B 49 62.727 8.538 84.328 1.00 28.25 B N
+ATOM 333 CA PRO B 49 63.771 9.230 83.596 1.00 27.76 B C
+ATOM 334 C PRO B 49 64.993 8.367 83.314 1.00 28.85 B C
+ATOM 335 O PRO B 49 65.848 8.165 84.197 1.00 29.14 B O
+ATOM 336 CB PRO B 49 64.049 10.420 84.509 1.00 26.69 B C
+ATOM 337 CG PRO B 49 63.868 9.917 85.896 1.00 30.84 B C
+ATOM 338 CD PRO B 49 62.780 8.848 85.769 1.00 28.98 B C
+ATOM 339 N LEU B 50 65.082 7.722 82.139 1.00 27.24 B N
+ATOM 340 CA LEU B 50 66.232 6.859 81.830 1.00 30.87 B C
+ATOM 341 C LEU B 50 67.334 7.596 81.052 1.00 29.33 B C
+ATOM 342 O LEU B 50 67.210 7.833 79.835 1.00 24.09 B O
+ATOM 343 CB LEU B 50 65.822 5.621 81.029 1.00 30.47 B C
+ATOM 344 CG LEU B 50 64.704 4.688 81.436 1.00 32.29 B C
+ATOM 345 CD1 LEU B 50 64.905 3.271 80.887 1.00 27.71 B C
+ATOM 346 CD2 LEU B 50 64.428 4.575 82.922 1.00 29.41 B C
+ATOM 347 N VAL B 51 68.362 8.057 81.740 1.00 29.24 B N
+ATOM 348 CA VAL B 51 69.440 8.838 81.116 1.00 30.11 B C
+ATOM 349 C VAL B 51 70.496 7.902 80.535 1.00 32.72 B C
+ATOM 350 O VAL B 51 70.863 6.891 81.164 1.00 32.46 B O
+ATOM 351 CB VAL B 51 70.105 9.758 82.157 1.00 34.38 B C
+ATOM 352 CG1 VAL B 51 71.254 10.578 81.560 1.00 32.69 B C
+ATOM 353 CG2 VAL B 51 69.077 10.657 82.843 1.00 29.15 B C
+ATOM 354 N PHE B 52 70.913 8.146 79.298 1.00 29.98 B N
+ATOM 355 CA PHE B 52 71.931 7.391 78.594 1.00 29.61 B C
+ATOM 356 C PHE B 52 73.043 8.331 78.147 1.00 31.78 B C
+ATOM 357 O PHE B 52 72.834 9.548 78.045 1.00 32.42 B O
+ATOM 358 CB PHE B 52 71.382 6.611 77.395 1.00 34.06 B C
+ATOM 359 CG PHE B 52 70.578 5.387 77.740 1.00 33.32 B C
+ATOM 360 CD1 PHE B 52 69.208 5.506 77.945 1.00 28.24 B C
+ATOM 361 CD2 PHE B 52 71.172 4.141 77.882 1.00 30.79 B C
+ATOM 362 CE1 PHE B 52 68.459 4.416 78.314 1.00 29.40 B C
+ATOM 363 CE2 PHE B 52 70.418 3.036 78.226 1.00 30.53 B C
+ATOM 364 CZ PHE B 52 69.060 3.175 78.454 1.00 30.48 B C
+ATOM 365 N HIS B 53 74.302 7.861 78.118 1.00 33.25 B N
+ATOM 366 CA HIS B 53 75.468 8.683 77.811 1.00 35.86 B C
+ATOM 367 C HIS B 53 76.134 8.298 76.495 1.00 36.35 B C
+ATOM 368 O HIS B 53 76.714 7.216 76.373 1.00 35.90 B O
+ATOM 369 CB HIS B 53 76.506 8.662 78.978 1.00 35.09 B C
+ATOM 370 CG HIS B 53 75.908 9.317 80.191 1.00 37.68 B C
+ATOM 371 ND1 HIS B 53 75.366 8.596 81.231 1.00 37.08 B N
+ATOM 372 CD2 HIS B 53 75.583 10.619 80.424 1.00 39.05 B C
+ATOM 373 CE1 HIS B 53 74.855 9.449 82.098 1.00 37.37 B C
+ATOM 374 NE2 HIS B 53 74.946 10.687 81.635 1.00 33.69 B N
+ATOM 375 N THR B 54 76.037 9.184 75.496 1.00 33.83 B N
+ATOM 376 CA THR B 54 76.531 8.979 74.164 1.00 35.82 B C
+ATOM 377 C THR B 54 77.887 9.631 73.909 1.00 41.77 B C
+ATOM 378 O THR B 54 78.337 10.597 74.559 1.00 41.37 B O
+ATOM 379 CB THR B 54 75.549 9.350 73.025 1.00 35.00 B C
+ATOM 380 OG1 THR B 54 75.682 10.721 72.625 1.00 32.08 B O
+ATOM 381 CG2 THR B 54 74.074 9.162 73.356 1.00 34.65 B C
+ATOM 382 N ASN B 55 78.404 9.414 72.662 1.00 40.27 B N
+ATOM 383 CA ASN B 55 79.610 10.043 72.168 1.00 38.36 B C
+ATOM 384 C ASN B 55 79.412 11.509 71.783 1.00 41.54 B C
+ATOM 385 O ASN B 55 80.429 12.228 71.711 1.00 42.91 B O
+ATOM 386 CB ASN B 55 80.306 9.288 71.045 1.00 33.84 B C
+ATOM 387 CG ASN B 55 79.566 9.254 69.737 1.00 41.49 B C
+ATOM 388 OD1 ASN B 55 78.423 8.792 69.569 1.00 37.14 B O
+ATOM 389 ND2 ASN B 55 80.231 9.779 68.704 1.00 47.21 B N
+ATOM 390 N ARG B 56 78.193 11.992 71.565 1.00 37.50 B N
+ATOM 391 CA ARG B 56 77.869 13.387 71.414 1.00 38.90 B C
+ATOM 392 C ARG B 56 77.248 13.976 72.671 1.00 38.01 B C
+ATOM 393 O ARG B 56 76.779 15.115 72.614 1.00 40.81 B O
+ATOM 394 CB ARG B 56 76.947 13.624 70.194 1.00 39.48 B C
+ATOM 395 CG ARG B 56 77.694 13.315 68.900 1.00 47.85 B C
+ATOM 396 CD ARG B 56 76.840 13.001 67.705 1.00 51.23 B C
+ATOM 397 NE ARG B 56 76.223 14.197 67.148 1.00 58.03 B N
+ATOM 398 CZ ARG B 56 75.217 14.221 66.287 1.00 61.29 B C
+ATOM 399 NH1 ARG B 56 74.705 13.083 65.833 1.00 64.52 B N
+ATOM 400 NH2 ARG B 56 74.706 15.383 65.888 1.00 62.53 B N
+ATOM 401 N GLY B 57 77.172 13.274 73.799 1.00 36.58 B N
+ATOM 402 CA GLY B 57 76.599 13.824 75.014 1.00 36.17 B C
+ATOM 403 C GLY B 57 75.428 13.044 75.602 1.00 38.22 B C
+ATOM 404 O GLY B 57 74.961 12.030 75.089 1.00 39.00 B O
+ATOM 405 N PRO B 58 74.861 13.599 76.703 1.00 35.41 B N
+ATOM 406 CA PRO B 58 73.796 12.995 77.470 1.00 35.80 B C
+ATOM 407 C PRO B 58 72.405 13.131 76.903 1.00 38.20 B C
+ATOM 408 O PRO B 58 72.057 14.147 76.285 1.00 40.55 B O
+ATOM 409 CB PRO B 58 73.838 13.699 78.826 1.00 33.17 B C
+ATOM 410 CG PRO B 58 74.556 14.985 78.605 1.00 31.27 B C
+ATOM 411 CD PRO B 58 75.360 14.832 77.364 1.00 31.47 B C
+ATOM 412 N ILE B 59 71.617 12.040 76.907 1.00 36.61 B N
+ATOM 413 CA ILE B 59 70.250 12.070 76.415 1.00 34.93 B C
+ATOM 414 C ILE B 59 69.304 11.529 77.489 1.00 37.02 B C
+ATOM 415 O ILE B 59 69.699 10.649 78.258 1.00 39.05 B O
+ATOM 416 CB ILE B 59 70.023 11.311 75.100 1.00 37.67 B C
+ATOM 417 CG1 ILE B 59 70.478 9.846 75.219 1.00 36.19 B C
+ATOM 418 CG2 ILE B 59 70.672 11.978 73.884 1.00 32.55 B C
+ATOM 419 CD1 ILE B 59 70.001 8.961 74.092 1.00 35.20 B C
+ATOM 420 N LYS B 60 68.057 11.997 77.552 1.00 34.91 B N
+ATOM 421 CA LYS B 60 67.090 11.462 78.490 1.00 32.54 B C
+ATOM 422 C LYS B 60 65.839 10.894 77.817 1.00 30.47 B C
+ATOM 423 O LYS B 60 65.129 11.649 77.143 1.00 32.03 B O
+ATOM 424 CB LYS B 60 66.718 12.521 79.531 1.00 33.24 B C
+ATOM 425 CG LYS B 60 65.880 12.020 80.691 1.00 38.54 B C
+ATOM 426 CD LYS B 60 65.346 13.133 81.571 1.00 43.77 B C
+ATOM 427 CE LYS B 60 66.365 13.581 82.602 1.00 48.74 B C
+ATOM 428 NZ LYS B 60 65.888 14.708 83.460 1.00 49.94 B N
+ATOM 429 N PHE B 61 65.517 9.621 78.018 1.00 26.61 B N
+ATOM 430 CA PHE B 61 64.240 9.046 77.604 1.00 29.86 B C
+ATOM 431 C PHE B 61 63.243 8.985 78.767 1.00 28.99 B C
+ATOM 432 O PHE B 61 63.494 8.208 79.701 1.00 32.10 B O
+ATOM 433 CB PHE B 61 64.364 7.603 77.087 1.00 26.74 B C
+ATOM 434 CG PHE B 61 65.036 7.432 75.769 1.00 27.54 B C
+ATOM 435 CD1 PHE B 61 64.372 7.694 74.585 1.00 32.99 B C
+ATOM 436 CD2 PHE B 61 66.352 7.005 75.697 1.00 29.18 B C
+ATOM 437 CE1 PHE B 61 65.010 7.513 73.375 1.00 36.39 B C
+ATOM 438 CE2 PHE B 61 67.000 6.832 74.498 1.00 27.48 B C
+ATOM 439 CZ PHE B 61 66.326 7.093 73.321 1.00 33.95 B C
+ATOM 440 N ASN B 62 62.189 9.779 78.764 1.00 29.66 B N
+ATOM 441 CA ASN B 62 61.191 9.722 79.844 1.00 27.56 B C
+ATOM 442 C ASN B 62 60.187 8.616 79.520 1.00 29.37 B C
+ATOM 443 O ASN B 62 59.304 8.815 78.657 1.00 28.75 B O
+ATOM 444 CB ASN B 62 60.435 11.050 79.952 1.00 28.77 B C
+ATOM 445 CG ASN B 62 61.270 12.124 80.619 1.00 38.47 B C
+ATOM 446 OD1 ASN B 62 61.321 13.278 80.170 1.00 41.01 B O
+ATOM 447 ND2 ASN B 62 61.945 11.739 81.695 1.00 33.69 B N
+ATOM 448 N VAL B 63 60.381 7.460 80.141 1.00 27.62 B N
+ATOM 449 CA VAL B 63 59.539 6.305 79.866 1.00 30.08 B C
+ATOM 450 C VAL B 63 58.248 6.259 80.663 1.00 30.20 B C
+ATOM 451 O VAL B 63 58.230 6.031 81.875 1.00 29.50 B O
+ATOM 452 CB VAL B 63 60.319 4.982 79.986 1.00 31.04 B C
+ATOM 453 CG1 VAL B 63 59.458 3.792 79.564 1.00 26.78 B C
+ATOM 454 CG2 VAL B 63 61.571 5.044 79.098 1.00 27.19 B C
+ATOM 455 N TRP B 64 57.140 6.185 79.916 1.00 32.78 B N
+ATOM 456 CA TRP B 64 55.798 6.069 80.497 1.00 33.32 B C
+ATOM 457 C TRP B 64 55.409 4.606 80.704 1.00 31.84 B C
+ATOM 458 O TRP B 64 55.170 3.898 79.707 1.00 32.10 B O
+ATOM 459 CB TRP B 64 54.768 6.813 79.627 1.00 30.06 B C
+ATOM 460 CG TRP B 64 54.838 8.319 79.623 1.00 28.67 B C
+ATOM 461 CD1 TRP B 64 55.943 9.095 79.433 1.00 29.73 B C
+ATOM 462 CD2 TRP B 64 53.750 9.249 79.768 1.00 28.01 B C
+ATOM 463 NE1 TRP B 64 55.637 10.429 79.466 1.00 31.92 B N
+ATOM 464 CE2 TRP B 64 54.285 10.552 79.691 1.00 33.83 B C
+ATOM 465 CE3 TRP B 64 52.376 9.120 79.992 1.00 26.81 B C
+ATOM 466 CZ2 TRP B 64 53.509 11.717 79.817 1.00 31.61 B C
+ATOM 467 CZ3 TRP B 64 51.601 10.264 80.124 1.00 32.21 B C
+ATOM 468 CH2 TRP B 64 52.166 11.549 80.045 1.00 31.56 B C
+ATOM 469 N ASP B 65 55.278 4.118 81.933 1.00 30.65 B N
+ATOM 470 CA ASP B 65 54.864 2.761 82.272 1.00 32.77 B C
+ATOM 471 C ASP B 65 53.489 2.765 82.949 1.00 33.03 B C
+ATOM 472 O ASP B 65 53.277 3.517 83.893 1.00 31.61 B O
+ATOM 473 CB ASP B 65 55.837 2.009 83.185 1.00 26.84 B C
+ATOM 474 CG ASP B 65 55.466 0.566 83.457 1.00 30.61 B C
+ATOM 475 OD1 ASP B 65 55.182 -0.190 82.490 1.00 30.00 B O
+ATOM 476 OD2 ASP B 65 55.480 0.106 84.628 1.00 27.39 B O
+ATOM 477 N THR B 66 52.595 1.870 82.523 1.00 33.38 B N
+ATOM 478 CA THR B 66 51.225 1.895 83.020 1.00 33.95 B C
+ATOM 479 C THR B 66 51.166 1.568 84.515 1.00 36.65 B C
+ATOM 480 O THR B 66 52.073 0.925 85.054 1.00 32.06 B O
+ATOM 481 CB THR B 66 50.257 0.913 82.322 1.00 33.63 B C
+ATOM 482 OG1 THR B 66 50.632 -0.435 82.692 1.00 33.89 B O
+ATOM 483 CG2 THR B 66 50.225 1.050 80.807 1.00 26.20 B C
+ATOM 484 N ALA B 67 49.954 1.800 85.052 1.00 35.31 B N
+ATOM 485 CA ALA B 67 49.587 1.388 86.393 1.00 35.50 B C
+ATOM 486 C ALA B 67 48.735 0.124 86.407 1.00 36.61 B C
+ATOM 487 O ALA B 67 47.976 -0.139 87.352 1.00 38.00 B O
+ATOM 488 CB ALA B 67 48.840 2.506 87.131 1.00 34.12 B C
+ATOM 489 N GLY B 68 48.670 -0.645 85.325 1.00 36.43 B N
+ATOM 490 CA GLY B 68 47.955 -1.889 85.304 1.00 37.24 B C
+ATOM 491 C GLY B 68 46.564 -1.834 84.739 1.00 40.25 B C
+ATOM 492 O GLY B 68 45.969 -2.913 84.567 1.00 41.84 B O
+ATOM 493 N GLN B 69 46.131 -0.721 84.163 1.00 38.07 B N
+ATOM 494 CA GLN B 69 44.850 -0.530 83.549 1.00 40.48 B C
+ATOM 495 C GLN B 69 44.623 -1.154 82.174 1.00 44.56 B C
+ATOM 496 O GLN B 69 43.425 -1.326 81.835 1.00 43.44 B O
+ATOM 497 CB GLN B 69 44.459 0.956 83.524 1.00 38.04 B C
+ATOM 498 CG GLN B 69 45.193 1.778 82.488 1.00 38.53 B C
+ATOM 499 CD GLN B 69 46.471 2.430 82.963 1.00 39.01 B C
+ATOM 500 OE1 GLN B 69 47.069 2.057 83.974 1.00 38.78 B O
+ATOM 501 NE2 GLN B 69 46.909 3.457 82.236 1.00 41.20 B N
+ATOM 502 N GLU B 70 45.609 -1.725 81.491 1.00 42.04 B N
+ATOM 503 CA GLU B 70 45.568 -2.498 80.281 1.00 43.31 B C
+ATOM 504 C GLU B 70 45.015 -3.914 80.442 1.00 44.55 B C
+ATOM 505 O GLU B 70 44.447 -4.492 79.489 1.00 40.19 B O
+ATOM 506 CB GLU B 70 46.915 -2.551 79.530 1.00 34.01 B C
+ATOM 507 CG GLU B 70 47.963 -3.512 80.031 1.00 32.32 B C
+ATOM 508 CD GLU B 70 48.702 -3.061 81.276 1.00 33.27 B C
+ATOM 509 OE1 GLU B 70 48.450 -1.973 81.825 1.00 30.24 B O
+ATOM 510 OE2 GLU B 70 49.572 -3.797 81.790 1.00 32.36 B O
+ATOM 511 N LYS B 71 44.947 -4.477 81.644 1.00 45.43 B N
+ATOM 512 CA LYS B 71 44.281 -5.726 81.923 1.00 51.62 B C
+ATOM 513 C LYS B 71 42.750 -5.681 81.842 1.00 54.73 B C
+ATOM 514 O LYS B 71 42.134 -6.716 81.529 1.00 57.49 B O
+ATOM 515 CB LYS B 71 44.666 -6.243 83.314 1.00 45.42 B C
+ATOM 516 CG LYS B 71 46.163 -6.417 83.508 1.00 39.45 B C
+ATOM 517 CD LYS B 71 46.439 -6.620 84.990 1.00 39.62 B C
+ATOM 518 CE LYS B 71 47.874 -7.030 85.226 1.00 48.33 B C
+ATOM 519 NZ LYS B 71 48.086 -7.457 86.648 1.00 57.11 B N
+ATOM 520 N TYR B 72 42.092 -4.553 82.090 1.00 51.26 B N
+ATOM 521 CA TYR B 72 40.645 -4.528 82.027 1.00 49.21 B C
+ATOM 522 C TYR B 72 40.108 -3.521 81.037 1.00 49.28 B C
+ATOM 523 O TYR B 72 38.914 -3.229 81.096 1.00 50.67 B O
+ATOM 524 CB TYR B 72 40.039 -4.325 83.411 1.00 48.19 B C
+ATOM 525 CG TYR B 72 40.735 -3.294 84.274 1.00 42.49 B C
+ATOM 526 CD1 TYR B 72 40.431 -1.950 84.146 1.00 39.51 B C
+ATOM 527 CD2 TYR B 72 41.691 -3.665 85.199 1.00 40.02 B C
+ATOM 528 CE1 TYR B 72 41.042 -1.006 84.940 1.00 40.17 B C
+ATOM 529 CE2 TYR B 72 42.343 -2.732 85.986 1.00 40.71 B C
+ATOM 530 CZ TYR B 72 41.991 -1.400 85.861 1.00 44.55 B C
+ATOM 531 OH TYR B 72 42.636 -0.428 86.611 1.00 45.50 B O
+ATOM 532 N GLY B 73 40.957 -3.078 80.114 1.00 47.40 B N
+ATOM 533 CA GLY B 73 40.548 -2.150 79.079 1.00 46.89 B C
+ATOM 534 C GLY B 73 41.731 -1.572 78.305 1.00 49.66 B C
+ATOM 535 O GLY B 73 42.875 -2.017 78.445 1.00 49.64 B O
+ATOM 536 N GLY B 74 41.441 -0.569 77.470 1.00 46.30 B N
+ATOM 537 CA GLY B 74 42.469 0.066 76.654 1.00 47.46 B C
+ATOM 538 C GLY B 74 42.939 1.338 77.363 1.00 48.37 B C
+ATOM 539 O GLY B 74 42.437 1.647 78.442 1.00 47.02 B O
+ATOM 540 N LEU B 75 43.880 2.042 76.764 1.00 48.51 B N
+ATOM 541 CA LEU B 75 44.471 3.261 77.339 1.00 45.23 B C
+ATOM 542 C LEU B 75 43.855 4.500 76.691 1.00 44.97 B C
+ATOM 543 O LEU B 75 43.551 4.495 75.483 1.00 45.45 B O
+ATOM 544 CB LEU B 75 45.985 3.246 77.068 1.00 34.48 B C
+ATOM 545 CG LEU B 75 46.771 2.007 77.471 1.00 34.55 B C
+ATOM 546 CD1 LEU B 75 48.214 2.102 76.981 1.00 38.92 B C
+ATOM 547 CD2 LEU B 75 46.746 1.787 78.966 1.00 33.60 B C
+ATOM 548 N ARG B 76 43.683 5.583 77.431 1.00 43.81 B N
+ATOM 549 CA ARG B 76 43.120 6.801 76.827 1.00 43.57 B C
+ATOM 550 C ARG B 76 44.064 7.499 75.880 1.00 41.62 B C
+ATOM 551 O ARG B 76 45.294 7.342 75.887 1.00 40.25 B O
+ATOM 552 CB ARG B 76 42.699 7.758 77.960 1.00 49.01 B C
+ATOM 553 CG ARG B 76 41.452 7.243 78.682 1.00 59.58 B C
+ATOM 554 CD ARG B 76 41.304 7.828 80.060 1.00 68.87 B C
+ATOM 555 NE ARG B 76 40.584 9.094 80.121 1.00 77.01 B N
+ATOM 556 CZ ARG B 76 40.711 9.982 81.112 1.00 80.43 B C
+ATOM 557 NH1 ARG B 76 41.538 9.751 82.126 1.00 82.26 B N
+ATOM 558 NH2 ARG B 76 40.036 11.125 81.110 1.00 82.70 B N
+ATOM 559 N ASP B 77 43.580 8.533 75.184 1.00 40.26 B N
+ATOM 560 CA ASP B 77 44.366 9.344 74.269 1.00 39.76 B C
+ATOM 561 C ASP B 77 45.367 10.270 74.926 1.00 39.85 B C
+ATOM 562 O ASP B 77 46.480 10.441 74.396 1.00 39.00 B O
+ATOM 563 CB ASP B 77 43.454 10.077 73.298 1.00 45.53 B C
+ATOM 564 CG ASP B 77 42.745 9.208 72.275 1.00 48.22 B C
+ATOM 565 OD1 ASP B 77 42.806 7.960 72.281 1.00 45.65 B O
+ATOM 566 OD2 ASP B 77 42.069 9.805 71.404 1.00 51.10 B O
+ATOM 567 N GLY B 78 45.254 10.665 76.192 1.00 37.77 B N
+ATOM 568 CA GLY B 78 46.216 11.386 76.989 1.00 35.40 B C
+ATOM 569 C GLY B 78 47.516 10.666 77.281 1.00 34.34 B C
+ATOM 570 O GLY B 78 48.599 11.253 77.356 1.00 27.66 B O
+ATOM 571 N TYR B 79 47.531 9.339 77.348 1.00 35.35 B N
+ATOM 572 CA TYR B 79 48.720 8.520 77.457 1.00 36.12 B C
+ATOM 573 C TYR B 79 49.612 8.628 76.225 1.00 36.34 B C
+ATOM 574 O TYR B 79 50.833 8.802 76.342 1.00 34.19 B O
+ATOM 575 CB TYR B 79 48.304 7.070 77.689 1.00 37.88 B C
+ATOM 576 CG TYR B 79 49.380 6.176 78.245 1.00 34.16 B C
+ATOM 577 CD1 TYR B 79 50.300 5.551 77.405 1.00 31.36 B C
+ATOM 578 CD2 TYR B 79 49.449 5.960 79.611 1.00 33.69 B C
+ATOM 579 CE1 TYR B 79 51.266 4.725 77.936 1.00 32.40 B C
+ATOM 580 CE2 TYR B 79 50.414 5.131 80.154 1.00 33.07 B C
+ATOM 581 CZ TYR B 79 51.306 4.518 79.301 1.00 34.32 B C
+ATOM 582 OH TYR B 79 52.244 3.668 79.818 1.00 37.86 B O
+ATOM 583 N TYR B 80 49.025 8.530 75.038 1.00 38.53 B N
+ATOM 584 CA TYR B 80 49.733 8.674 73.792 1.00 39.91 B C
+ATOM 585 C TYR B 80 50.083 10.077 73.318 1.00 43.21 B C
+ATOM 586 O TYR B 80 51.113 10.192 72.596 1.00 41.32 B O
+ATOM 587 CB TYR B 80 48.939 7.988 72.662 1.00 35.63 B C
+ATOM 588 CG TYR B 80 48.594 6.537 72.858 1.00 36.17 B C
+ATOM 589 CD1 TYR B 80 49.554 5.536 72.753 1.00 35.96 B C
+ATOM 590 CD2 TYR B 80 47.281 6.147 73.111 1.00 36.34 B C
+ATOM 591 CE1 TYR B 80 49.214 4.195 72.913 1.00 35.09 B C
+ATOM 592 CE2 TYR B 80 46.930 4.817 73.251 1.00 36.47 B C
+ATOM 593 CZ TYR B 80 47.907 3.844 73.149 1.00 36.04 B C
+ATOM 594 OH TYR B 80 47.569 2.519 73.297 1.00 37.58 B O
+ATOM 595 N ILE B 81 49.239 11.109 73.524 1.00 43.22 B N
+ATOM 596 CA ILE B 81 49.493 12.383 72.876 1.00 43.95 B C
+ATOM 597 C ILE B 81 50.849 12.977 73.231 1.00 41.01 B C
+ATOM 598 O ILE B 81 51.232 13.012 74.394 1.00 39.03 B O
+ATOM 599 CB ILE B 81 48.479 13.519 73.020 1.00 50.54 B C
+ATOM 600 CG1 ILE B 81 47.766 13.493 74.360 1.00 49.10 B C
+ATOM 601 CG2 ILE B 81 47.539 13.677 71.841 1.00 50.07 B C
+ATOM 602 CD1 ILE B 81 48.526 14.312 75.404 1.00 49.12 B C
+ATOM 603 N GLN B 82 51.566 13.414 72.199 1.00 40.54 B N
+ATOM 604 CA GLN B 82 52.894 13.972 72.235 1.00 37.61 B C
+ATOM 605 C GLN B 82 54.059 13.004 72.292 1.00 32.07 B C
+ATOM 606 O GLN B 82 55.231 13.446 72.284 1.00 32.28 B O
+ATOM 607 CB GLN B 82 53.050 15.047 73.309 1.00 42.67 B C
+ATOM 608 CG GLN B 82 52.531 16.436 72.950 1.00 52.49 B C
+ATOM 609 CD GLN B 82 52.589 17.361 74.169 1.00 60.67 B C
+ATOM 610 OE1 GLN B 82 52.022 17.077 75.231 1.00 59.00 B O
+ATOM 611 NE2 GLN B 82 53.333 18.461 74.026 1.00 64.80 B N
+ATOM 612 N ALA B 83 53.881 11.688 72.310 1.00 31.12 B N
+ATOM 613 CA ALA B 83 55.026 10.778 72.287 1.00 32.84 B C
+ATOM 614 C ALA B 83 55.940 11.091 71.108 1.00 35.02 B C
+ATOM 615 O ALA B 83 55.511 11.420 69.998 1.00 36.45 B O
+ATOM 616 CB ALA B 83 54.537 9.336 72.149 1.00 27.20 B C
+ATOM 617 N GLN B 84 57.244 10.912 71.288 1.00 36.19 B N
+ATOM 618 CA GLN B 84 58.173 11.047 70.163 1.00 33.64 B C
+ATOM 619 C GLN B 84 58.718 9.699 69.704 1.00 32.28 B C
+ATOM 620 O GLN B 84 59.442 9.656 68.702 1.00 31.95 B O
+ATOM 621 CB GLN B 84 59.308 11.999 70.578 1.00 33.69 B C
+ATOM 622 CG GLN B 84 58.886 13.433 70.753 1.00 30.41 B C
+ATOM 623 CD GLN B 84 59.702 14.270 71.705 1.00 34.95 B C
+ATOM 624 OE1 GLN B 84 59.731 14.043 72.911 1.00 37.13 B O
+ATOM 625 NE2 GLN B 84 60.330 15.328 71.196 1.00 35.20 B N
+ATOM 626 N CYS B 85 58.440 8.624 70.440 1.00 33.18 B N
+ATOM 627 CA CYS B 85 58.897 7.264 70.140 1.00 34.82 B C
+ATOM 628 C CYS B 85 58.174 6.189 70.954 1.00 34.73 B C
+ATOM 629 O CYS B 85 57.373 6.498 71.850 1.00 36.54 B O
+ATOM 630 CB CYS B 85 60.418 7.150 70.233 1.00 29.02 B C
+ATOM 631 SG CYS B 85 61.133 7.519 71.845 1.00 31.55 B S
+ATOM 632 N ALA B 86 58.329 4.892 70.669 1.00 35.41 B N
+ATOM 633 CA ALA B 86 57.581 3.842 71.359 1.00 34.64 B C
+ATOM 634 C ALA B 86 58.152 2.435 71.318 1.00 33.52 B C
+ATOM 635 O ALA B 86 58.914 2.019 70.438 1.00 30.39 B O
+ATOM 636 CB ALA B 86 56.139 3.820 70.809 1.00 24.31 B C
+ATOM 637 N ILE B 87 57.851 1.634 72.360 1.00 33.20 B N
+ATOM 638 CA ILE B 87 58.149 0.227 72.502 1.00 31.36 B C
+ATOM 639 C ILE B 87 56.849 -0.579 72.718 1.00 29.19 B C
+ATOM 640 O ILE B 87 56.026 -0.261 73.572 1.00 27.95 B O
+ATOM 641 CB ILE B 87 59.200 -0.135 73.562 1.00 37.84 B C
+ATOM 642 CG1 ILE B 87 60.584 0.490 73.336 1.00 33.46 B C
+ATOM 643 CG2 ILE B 87 59.443 -1.671 73.618 1.00 34.10 B C
+ATOM 644 CD1 ILE B 87 61.512 0.573 74.509 1.00 30.88 B C
+ATOM 645 N ILE B 88 56.566 -1.564 71.873 1.00 30.08 B N
+ATOM 646 CA ILE B 88 55.457 -2.519 71.997 1.00 28.10 B C
+ATOM 647 C ILE B 88 56.071 -3.869 72.435 1.00 32.47 B C
+ATOM 648 O ILE B 88 57.010 -4.331 71.756 1.00 33.63 B O
+ATOM 649 CB ILE B 88 54.729 -2.741 70.660 1.00 29.03 B C
+ATOM 650 CG1 ILE B 88 54.072 -1.458 70.169 1.00 26.78 B C
+ATOM 651 CG2 ILE B 88 53.698 -3.883 70.704 1.00 21.70 B C
+ATOM 652 CD1 ILE B 88 53.371 -1.558 68.831 1.00 26.22 B C
+ATOM 653 N MET B 89 55.643 -4.445 73.543 1.00 34.52 B N
+ATOM 654 CA MET B 89 56.159 -5.683 74.096 1.00 33.44 B C
+ATOM 655 C MET B 89 55.188 -6.863 74.008 1.00 30.37 B C
+ATOM 656 O MET B 89 53.969 -6.722 74.179 1.00 25.04 B O
+ATOM 657 CB MET B 89 56.503 -5.494 75.600 1.00 34.65 B C
+ATOM 658 CG MET B 89 57.459 -6.553 76.155 1.00 32.45 B C
+ATOM 659 SD MET B 89 58.319 -6.139 77.688 1.00 39.76 B S
+ATOM 660 CE MET B 89 59.391 -4.809 77.188 1.00 31.37 B C
+ATOM 661 N PHE B 90 55.751 -8.072 73.833 1.00 26.43 B N
+ATOM 662 CA PHE B 90 54.876 -9.255 73.991 1.00 31.02 B C
+ATOM 663 C PHE B 90 55.651 -10.346 74.730 1.00 29.39 B C
+ATOM 664 O PHE B 90 56.860 -10.197 74.944 1.00 28.48 B O
+ATOM 665 CB PHE B 90 54.217 -9.708 72.682 1.00 25.23 B C
+ATOM 666 CG PHE B 90 55.201 -10.253 71.681 1.00 29.81 B C
+ATOM 667 CD1 PHE B 90 55.920 -9.416 70.843 1.00 21.28 B C
+ATOM 668 CD2 PHE B 90 55.441 -11.627 71.609 1.00 29.16 B C
+ATOM 669 CE1 PHE B 90 56.842 -9.941 69.954 1.00 27.79 B C
+ATOM 670 CE2 PHE B 90 56.362 -12.150 70.717 1.00 30.69 B C
+ATOM 671 CZ PHE B 90 57.067 -11.295 69.883 1.00 28.57 B C
+ATOM 672 N ASP B 91 55.026 -11.456 75.090 1.00 28.77 B N
+ATOM 673 CA ASP B 91 55.719 -12.589 75.727 1.00 30.70 B C
+ATOM 674 C ASP B 91 55.855 -13.707 74.712 1.00 32.72 B C
+ATOM 675 O ASP B 91 54.872 -14.285 74.192 1.00 33.90 B O
+ATOM 676 CB ASP B 91 54.958 -12.999 76.967 1.00 36.71 B C
+ATOM 677 CG ASP B 91 55.293 -14.221 77.764 1.00 41.03 B C
+ATOM 678 OD1 ASP B 91 56.208 -15.025 77.462 1.00 40.60 B O
+ATOM 679 OD2 ASP B 91 54.604 -14.446 78.815 1.00 39.69 B O
+ATOM 680 N VAL B 92 57.054 -14.292 74.559 1.00 30.56 B N
+ATOM 681 CA VAL B 92 57.350 -15.308 73.592 1.00 28.38 B C
+ATOM 682 C VAL B 92 56.871 -16.716 73.921 1.00 30.77 B C
+ATOM 683 O VAL B 92 56.992 -17.629 73.106 1.00 28.43 B O
+ATOM 684 CB VAL B 92 58.792 -15.380 73.082 1.00 29.56 B C
+ATOM 685 CG1 VAL B 92 59.296 -14.018 72.613 1.00 26.22 B C
+ATOM 686 CG2 VAL B 92 59.757 -16.031 74.041 1.00 20.39 B C
+ATOM 687 N THR B 93 56.347 -16.970 75.097 1.00 31.82 B N
+ATOM 688 CA THR B 93 55.745 -18.157 75.614 1.00 36.24 B C
+ATOM 689 C THR B 93 54.219 -18.032 75.626 1.00 35.85 B C
+ATOM 690 O THR B 93 53.552 -18.992 75.987 1.00 34.92 B O
+ATOM 691 CB THR B 93 56.257 -18.528 77.027 1.00 37.75 B C
+ATOM 692 OG1 THR B 93 55.737 -17.666 78.046 1.00 30.15 B O
+ATOM 693 CG2 THR B 93 57.794 -18.475 77.084 1.00 30.90 B C
+ATOM 694 N SER B 94 53.672 -16.917 75.141 1.00 36.16 B N
+ATOM 695 CA SER B 94 52.226 -16.714 75.106 1.00 35.80 B C
+ATOM 696 C SER B 94 51.750 -16.064 73.812 1.00 37.32 B C
+ATOM 697 O SER B 94 51.667 -14.836 73.652 1.00 39.25 B O
+ATOM 698 CB SER B 94 51.892 -15.920 76.378 1.00 29.82 B C
+ATOM 699 OG SER B 94 50.539 -15.600 76.550 1.00 34.42 B O
+ATOM 700 N ARG B 95 51.206 -16.828 72.875 1.00 36.87 B N
+ATOM 701 CA ARG B 95 50.711 -16.495 71.569 1.00 36.53 B C
+ATOM 702 C ARG B 95 49.640 -15.424 71.491 1.00 36.73 B C
+ATOM 703 O ARG B 95 49.670 -14.563 70.582 1.00 35.56 B O
+ATOM 704 CB ARG B 95 50.193 -17.759 70.842 1.00 39.63 B C
+ATOM 705 CG ARG B 95 51.269 -18.770 70.496 1.00 45.15 B C
+ATOM 706 CD ARG B 95 50.758 -19.907 69.622 1.00 50.62 B C
+ATOM 707 NE ARG B 95 51.481 -21.159 69.835 1.00 57.63 B N
+ATOM 708 CZ ARG B 95 52.560 -21.541 69.167 1.00 61.91 B C
+ATOM 709 NH1 ARG B 95 53.089 -20.783 68.217 1.00 67.39 B N
+ATOM 710 NH2 ARG B 95 53.158 -22.694 69.435 1.00 66.43 B N
+ATOM 711 N VAL B 96 48.670 -15.385 72.403 1.00 34.17 B N
+ATOM 712 CA VAL B 96 47.629 -14.392 72.544 1.00 34.15 B C
+ATOM 713 C VAL B 96 48.176 -12.995 72.799 1.00 34.94 B C
+ATOM 714 O VAL B 96 47.852 -12.071 72.030 1.00 30.64 B O
+ATOM 715 CB VAL B 96 46.558 -14.751 73.592 1.00 38.53 B C
+ATOM 716 CG1 VAL B 96 47.106 -14.738 75.011 1.00 45.03 B C
+ATOM 717 CG2 VAL B 96 45.373 -13.782 73.543 1.00 39.33 B C
+ATOM 718 N THR B 97 49.245 -12.820 73.610 1.00 37.31 B N
+ATOM 719 CA THR B 97 50.005 -11.588 73.663 1.00 38.23 B C
+ATOM 720 C THR B 97 50.559 -11.190 72.291 1.00 36.45 B C
+ATOM 721 O THR B 97 50.386 -10.008 71.936 1.00 33.70 B O
+ATOM 722 CB THR B 97 51.079 -11.462 74.751 1.00 36.54 B C
+ATOM 723 OG1 THR B 97 52.266 -12.214 74.477 1.00 28.30 B O
+ATOM 724 CG2 THR B 97 50.560 -11.876 76.126 1.00 31.46 B C
+ATOM 725 N TYR B 98 51.129 -12.083 71.485 1.00 32.83 B N
+ATOM 726 CA TYR B 98 51.615 -11.778 70.153 1.00 32.47 B C
+ATOM 727 C TYR B 98 50.533 -11.422 69.155 1.00 35.70 B C
+ATOM 728 O TYR B 98 50.675 -10.458 68.373 1.00 37.60 B O
+ATOM 729 CB TYR B 98 52.501 -12.933 69.677 1.00 33.86 B C
+ATOM 730 CG TYR B 98 52.814 -12.938 68.193 1.00 39.50 B C
+ATOM 731 CD1 TYR B 98 53.756 -12.081 67.620 1.00 36.68 B C
+ATOM 732 CD2 TYR B 98 52.094 -13.803 67.365 1.00 37.57 B C
+ATOM 733 CE1 TYR B 98 54.004 -12.136 66.265 1.00 38.58 B C
+ATOM 734 CE2 TYR B 98 52.339 -13.851 66.012 1.00 37.32 B C
+ATOM 735 CZ TYR B 98 53.298 -13.021 65.478 1.00 40.08 B C
+ATOM 736 OH TYR B 98 53.481 -13.066 64.118 1.00 45.38 B O
+ATOM 737 N LYS B 99 49.358 -12.056 69.158 1.00 34.76 B N
+ATOM 738 CA LYS B 99 48.262 -11.723 68.276 1.00 36.42 B C
+ATOM 739 C LYS B 99 47.529 -10.427 68.524 1.00 34.94 B C
+ATOM 740 O LYS B 99 46.979 -9.831 67.578 1.00 31.77 B O
+ATOM 741 CB LYS B 99 47.280 -12.909 68.165 1.00 40.23 B C
+ATOM 742 CG LYS B 99 47.999 -13.952 67.272 1.00 49.54 B C
+ATOM 743 N ASN B 100 47.592 -9.845 69.719 1.00 30.29 B N
+ATOM 744 CA ASN B 100 47.218 -8.496 70.000 1.00 33.00 B C
+ATOM 745 C ASN B 100 48.208 -7.405 69.607 1.00 34.57 B C
+ATOM 746 O ASN B 100 47.744 -6.246 69.690 1.00 36.93 B O
+ATOM 747 CB ASN B 100 46.884 -8.360 71.492 1.00 36.36 B C
+ATOM 748 CG ASN B 100 45.594 -9.079 71.840 1.00 35.86 B C
+ATOM 749 OD1 ASN B 100 44.703 -9.085 71.000 1.00 41.96 B O
+ATOM 750 ND2 ASN B 100 45.474 -9.646 73.041 1.00 32.63 B N
+ATOM 751 N VAL B 101 49.392 -7.611 69.026 1.00 34.71 B N
+ATOM 752 CA VAL B 101 50.318 -6.568 68.560 1.00 36.65 B C
+ATOM 753 C VAL B 101 49.808 -5.618 67.508 1.00 38.06 B C
+ATOM 754 O VAL B 101 49.955 -4.394 67.665 1.00 35.32 B O
+ATOM 755 CB VAL B 101 51.690 -7.138 68.160 1.00 34.60 B C
+ATOM 756 CG1 VAL B 101 52.586 -6.187 67.373 1.00 29.95 B C
+ATOM 757 CG2 VAL B 101 52.445 -7.596 69.418 1.00 30.01 B C
+ATOM 758 N PRO B 102 49.162 -6.054 66.402 1.00 39.49 B N
+ATOM 759 CA PRO B 102 48.509 -5.170 65.439 1.00 37.70 B C
+ATOM 760 C PRO B 102 47.611 -4.091 66.026 1.00 33.92 B C
+ATOM 761 O PRO B 102 47.680 -2.931 65.600 1.00 34.31 B O
+ATOM 762 CB PRO B 102 47.663 -6.098 64.571 1.00 36.70 B C
+ATOM 763 CG PRO B 102 48.235 -7.451 64.697 1.00 36.92 B C
+ATOM 764 CD PRO B 102 49.031 -7.469 65.982 1.00 35.84 B C
+ATOM 765 N ASN B 103 46.747 -4.334 66.983 1.00 32.42 B N
+ATOM 766 CA ASN B 103 45.896 -3.401 67.686 1.00 35.25 B C
+ATOM 767 C ASN B 103 46.623 -2.383 68.540 1.00 34.51 B C
+ATOM 768 O ASN B 103 46.298 -1.182 68.483 1.00 33.03 B O
+ATOM 769 CB ASN B 103 44.876 -4.166 68.549 1.00 38.93 B C
+ATOM 770 CG ASN B 103 43.778 -4.832 67.758 1.00 43.02 B C
+ATOM 771 OD1 ASN B 103 42.977 -5.581 68.313 1.00 45.33 B O
+ATOM 772 ND2 ASN B 103 43.663 -4.566 66.458 1.00 46.35 B N
+ATOM 773 N TRP B 104 47.724 -2.724 69.200 1.00 33.72 B N
+ATOM 774 CA TRP B 104 48.612 -1.768 69.842 1.00 32.97 B C
+ATOM 775 C TRP B 104 49.265 -0.839 68.840 1.00 30.04 B C
+ATOM 776 O TRP B 104 49.202 0.385 69.020 1.00 30.69 B O
+ATOM 777 CB TRP B 104 49.697 -2.394 70.731 1.00 30.59 B C
+ATOM 778 CG TRP B 104 49.129 -3.028 71.974 1.00 33.65 B C
+ATOM 779 CD1 TRP B 104 49.104 -4.347 72.287 1.00 30.65 B C
+ATOM 780 CD2 TRP B 104 48.478 -2.349 73.061 1.00 34.82 B C
+ATOM 781 NE1 TRP B 104 48.501 -4.537 73.510 1.00 29.50 B N
+ATOM 782 CE2 TRP B 104 48.091 -3.340 73.999 1.00 31.97 B C
+ATOM 783 CE3 TRP B 104 48.195 -1.010 73.327 1.00 32.26 B C
+ATOM 784 CZ2 TRP B 104 47.437 -3.038 75.193 1.00 30.15 B C
+ATOM 785 CZ3 TRP B 104 47.536 -0.709 74.514 1.00 36.23 B C
+ATOM 786 CH2 TRP B 104 47.173 -1.707 75.423 1.00 34.61 B C
+ATOM 787 N HIS B 105 49.735 -1.322 67.699 1.00 35.05 B N
+ATOM 788 CA HIS B 105 50.314 -0.540 66.611 1.00 36.47 B C
+ATOM 789 C HIS B 105 49.331 0.439 65.961 1.00 34.94 B C
+ATOM 790 O HIS B 105 49.719 1.571 65.626 1.00 33.84 B O
+ATOM 791 CB HIS B 105 50.922 -1.493 65.573 1.00 33.61 B C
+ATOM 792 CG HIS B 105 51.841 -0.885 64.569 1.00 38.15 B C
+ATOM 793 ND1 HIS B 105 52.217 -1.566 63.425 1.00 42.68 B N
+ATOM 794 CD2 HIS B 105 52.450 0.319 64.476 1.00 38.66 B C
+ATOM 795 CE1 HIS B 105 53.020 -0.810 62.698 1.00 37.90 B C
+ATOM 796 NE2 HIS B 105 53.172 0.337 63.310 1.00 34.95 B N
+ATOM 797 N ARG B 106 48.086 0.076 65.786 1.00 34.52 B N
+ATOM 798 CA ARG B 106 46.954 0.849 65.337 1.00 41.68 B C
+ATOM 799 C ARG B 106 46.676 2.047 66.227 1.00 38.43 B C
+ATOM 800 O ARG B 106 46.679 3.172 65.701 1.00 36.47 B O
+ATOM 801 CB ARG B 106 45.752 -0.038 65.049 1.00 47.22 B C
+ATOM 802 CG ARG B 106 44.383 0.391 65.528 1.00 61.27 B C
+ATOM 803 CD ARG B 106 43.879 -0.512 66.628 1.00 73.21 B C
+ATOM 804 NE ARG B 106 42.678 -0.139 67.334 1.00 79.01 B N
+ATOM 805 CZ ARG B 106 42.197 -0.724 68.426 1.00 83.35 B C
+ATOM 806 NH1 ARG B 106 42.808 -1.733 69.022 1.00 83.05 B N
+ATOM 807 NH2 ARG B 106 41.061 -0.292 68.975 1.00 89.63 B N
+ATOM 808 N ASP B 107 46.621 1.924 67.545 1.00 40.78 B N
+ATOM 809 CA ASP B 107 46.504 3.044 68.473 1.00 41.39 B C
+ATOM 810 C ASP B 107 47.671 4.026 68.375 1.00 41.26 B C
+ATOM 811 O ASP B 107 47.469 5.241 68.182 1.00 43.39 B O
+ATOM 812 CB ASP B 107 46.382 2.567 69.904 1.00 45.97 B C
+ATOM 813 CG ASP B 107 45.035 2.201 70.461 1.00 43.74 B C
+ATOM 814 OD1 ASP B 107 44.017 2.253 69.743 1.00 39.38 B O
+ATOM 815 OD2 ASP B 107 45.018 1.852 71.685 1.00 42.69 B O
+ATOM 816 N LEU B 108 48.932 3.588 68.347 1.00 38.75 B N
+ATOM 817 CA LEU B 108 50.062 4.491 68.131 1.00 38.81 B C
+ATOM 818 C LEU B 108 50.013 5.243 66.808 1.00 40.49 B C
+ATOM 819 O LEU B 108 50.305 6.450 66.763 1.00 43.11 B O
+ATOM 820 CB LEU B 108 51.378 3.741 68.254 1.00 34.59 B C
+ATOM 821 CG LEU B 108 51.644 3.006 69.571 1.00 37.89 B C
+ATOM 822 CD1 LEU B 108 52.676 1.898 69.358 1.00 31.40 B C
+ATOM 823 CD2 LEU B 108 52.110 3.971 70.655 1.00 34.95 B C
+ATOM 824 N VAL B 109 49.676 4.624 65.692 1.00 39.81 B N
+ATOM 825 CA VAL B 109 49.472 5.211 64.380 1.00 40.27 B C
+ATOM 826 C VAL B 109 48.362 6.243 64.403 1.00 41.08 B C
+ATOM 827 O VAL B 109 48.568 7.404 64.032 1.00 42.74 B O
+ATOM 828 CB VAL B 109 49.254 4.096 63.334 1.00 44.05 B C
+ATOM 829 CG1 VAL B 109 48.546 4.529 62.065 1.00 44.50 B C
+ATOM 830 CG2 VAL B 109 50.605 3.470 62.936 1.00 42.34 B C
+ATOM 831 N ARG B 110 47.190 5.945 64.948 1.00 40.92 B N
+ATOM 832 CA ARG B 110 46.092 6.872 65.063 1.00 43.01 B C
+ATOM 833 C ARG B 110 46.402 8.186 65.771 1.00 43.35 B C
+ATOM 834 O ARG B 110 46.027 9.249 65.251 1.00 43.58 B O
+ATOM 835 CB ARG B 110 44.907 6.199 65.773 1.00 41.83 B C
+ATOM 836 CG ARG B 110 43.623 6.979 65.626 1.00 47.21 B C
+ATOM 837 CD ARG B 110 42.499 6.388 66.485 1.00 49.18 B C
+ATOM 838 NE ARG B 110 42.943 6.325 67.866 1.00 58.96 B N
+ATOM 839 CZ ARG B 110 42.473 5.540 68.816 1.00 60.55 B C
+ATOM 840 NH1 ARG B 110 41.468 4.711 68.531 1.00 68.73 B N
+ATOM 841 NH2 ARG B 110 43.033 5.537 70.014 1.00 52.89 B N
+ATOM 842 N VAL B 111 47.006 8.175 66.943 1.00 40.36 B N
+ATOM 843 CA VAL B 111 47.309 9.393 67.698 1.00 40.49 B C
+ATOM 844 C VAL B 111 48.654 10.005 67.359 1.00 40.25 B C
+ATOM 845 O VAL B 111 48.831 11.234 67.379 1.00 41.40 B O
+ATOM 846 CB VAL B 111 47.205 9.094 69.207 1.00 40.43 B C
+ATOM 847 CG1 VAL B 111 47.495 10.298 70.079 1.00 43.71 B C
+ATOM 848 CG2 VAL B 111 45.846 8.491 69.582 1.00 36.55 B C
+ATOM 849 N CYS B 112 49.686 9.222 67.006 1.00 37.89 B N
+ATOM 850 CA CYS B 112 51.002 9.797 66.784 1.00 36.24 B C
+ATOM 851 C CYS B 112 51.549 9.824 65.376 1.00 38.13 B C
+ATOM 852 O CYS B 112 52.621 10.418 65.154 1.00 37.60 B O
+ATOM 853 CB CYS B 112 52.016 9.092 67.715 1.00 35.31 B C
+ATOM 854 SG CYS B 112 51.511 8.877 69.428 1.00 30.70 B S
+ATOM 855 N GLU B 113 50.970 9.159 64.402 1.00 41.22 B N
+ATOM 856 CA GLU B 113 51.412 9.094 63.032 1.00 47.57 B C
+ATOM 857 C GLU B 113 52.786 8.508 62.790 1.00 48.31 B C
+ATOM 858 O GLU B 113 52.959 7.333 63.144 1.00 47.01 B O
+ATOM 859 CB GLU B 113 51.207 10.402 62.263 1.00 54.16 B C
+ATOM 860 CG GLU B 113 49.755 10.724 62.029 1.00 61.51 B C
+ATOM 861 CD GLU B 113 49.441 12.030 61.360 1.00 65.51 B C
+ATOM 862 OE1 GLU B 113 50.329 12.826 61.012 1.00 68.19 B O
+ATOM 863 OE2 GLU B 113 48.224 12.272 61.173 1.00 72.45 B O
+ATOM 864 N ASN B 114 53.756 9.219 62.196 1.00 48.86 B N
+ATOM 865 CA ASN B 114 55.050 8.618 61.876 1.00 50.58 B C
+ATOM 866 C ASN B 114 56.132 8.722 62.950 1.00 49.10 B C
+ATOM 867 O ASN B 114 57.086 9.513 62.814 1.00 54.75 B O
+ATOM 868 CB ASN B 114 55.609 9.155 60.555 1.00 48.64 B C
+ATOM 869 CG ASN B 114 54.687 9.267 59.384 1.00 49.22 B C
+ATOM 870 OD1 ASN B 114 54.371 10.383 58.934 1.00 51.12 B O
+ATOM 871 ND2 ASN B 114 54.244 8.146 58.824 1.00 43.84 B N
+ATOM 872 N ILE B 115 56.099 7.929 64.018 1.00 42.02 B N
+ATOM 873 CA ILE B 115 57.187 7.885 64.986 1.00 41.62 B C
+ATOM 874 C ILE B 115 57.950 6.565 64.863 1.00 38.85 B C
+ATOM 875 O ILE B 115 57.456 5.539 64.419 1.00 35.08 B O
+ATOM 876 CB ILE B 115 56.707 8.094 66.441 1.00 38.98 B C
+ATOM 877 CG1 ILE B 115 55.590 7.121 66.794 1.00 36.35 B C
+ATOM 878 CG2 ILE B 115 56.287 9.539 66.686 1.00 35.29 B C
+ATOM 879 CD1 ILE B 115 55.098 7.137 68.236 1.00 31.05 B C
+ATOM 880 N PRO B 116 59.231 6.574 65.257 1.00 39.59 B N
+ATOM 881 CA PRO B 116 60.046 5.352 65.254 1.00 38.18 B C
+ATOM 882 C PRO B 116 59.621 4.408 66.362 1.00 36.26 B C
+ATOM 883 O PRO B 116 59.260 4.865 67.458 1.00 31.46 B O
+ATOM 884 CB PRO B 116 61.461 5.851 65.369 1.00 36.16 B C
+ATOM 885 CG PRO B 116 61.408 7.209 65.961 1.00 37.87 B C
+ATOM 886 CD PRO B 116 59.992 7.734 65.768 1.00 37.87 B C
+ATOM 887 N ILE B 117 59.221 3.157 66.023 1.00 33.42 B N
+ATOM 888 CA ILE B 117 58.680 2.202 66.989 1.00 31.41 B C
+ATOM 889 C ILE B 117 59.484 0.898 67.027 1.00 30.25 B C
+ATOM 890 O ILE B 117 59.821 0.332 65.985 1.00 30.14 B O
+ATOM 891 CB ILE B 117 57.210 1.854 66.707 1.00 32.59 B C
+ATOM 892 CG1 ILE B 117 56.240 3.035 66.600 1.00 29.24 B C
+ATOM 893 CG2 ILE B 117 56.658 0.871 67.761 1.00 28.71 B C
+ATOM 894 CD1 ILE B 117 55.024 2.796 65.728 1.00 31.18 B C
+ATOM 895 N VAL B 118 59.802 0.358 68.200 1.00 32.53 B N
+ATOM 896 CA VAL B 118 60.487 -0.925 68.361 1.00 30.82 B C
+ATOM 897 C VAL B 118 59.505 -1.990 68.877 1.00 34.04 B C
+ATOM 898 O VAL B 118 58.741 -1.762 69.837 1.00 36.39 B O
+ATOM 899 CB VAL B 118 61.659 -0.850 69.364 1.00 31.34 B C
+ATOM 900 CG1 VAL B 118 62.356 -2.208 69.571 1.00 31.28 B C
+ATOM 901 CG2 VAL B 118 62.726 0.151 68.952 1.00 30.89 B C
+ATOM 902 N LEU B 119 59.571 -3.204 68.356 1.00 32.99 B N
+ATOM 903 CA LEU B 119 58.851 -4.376 68.840 1.00 29.85 B C
+ATOM 904 C LEU B 119 59.806 -5.251 69.675 1.00 30.99 B C
+ATOM 905 O LEU B 119 60.882 -5.606 69.175 1.00 31.10 B O
+ATOM 906 CB LEU B 119 58.262 -5.180 67.671 1.00 27.48 B C
+ATOM 907 CG LEU B 119 57.422 -6.422 67.980 1.00 31.17 B C
+ATOM 908 CD1 LEU B 119 56.219 -6.141 68.864 1.00 23.55 B C
+ATOM 909 CD2 LEU B 119 56.951 -7.137 66.711 1.00 30.66 B C
+ATOM 910 N CYS B 120 59.473 -5.585 70.917 1.00 26.20 B N
+ATOM 911 CA CYS B 120 60.256 -6.422 71.791 1.00 28.36 B C
+ATOM 912 C CYS B 120 59.554 -7.728 72.205 1.00 27.87 B C
+ATOM 913 O CYS B 120 58.430 -7.683 72.720 1.00 26.98 B O
+ATOM 914 CB CYS B 120 60.656 -5.697 73.094 1.00 23.21 B C
+ATOM 915 SG CYS B 120 61.908 -4.393 72.870 1.00 29.23 B S
+ATOM 916 N GLY B 121 60.241 -8.854 72.038 1.00 24.69 B N
+ATOM 917 CA GLY B 121 59.774 -10.186 72.440 1.00 26.68 B C
+ATOM 918 C GLY B 121 60.447 -10.559 73.763 1.00 29.01 B C
+ATOM 919 O GLY B 121 61.659 -10.765 73.777 1.00 31.27 B O
+ATOM 920 N ASN B 122 59.729 -10.621 74.878 1.00 29.12 B N
+ATOM 921 CA ASN B 122 60.378 -10.758 76.204 1.00 29.56 B C
+ATOM 922 C ASN B 122 60.375 -12.183 76.696 1.00 29.42 B C
+ATOM 923 O ASN B 122 59.691 -13.053 76.122 1.00 28.73 B O
+ATOM 924 CB ASN B 122 59.693 -9.768 77.150 1.00 27.93 B C
+ATOM 925 CG ASN B 122 60.292 -9.626 78.524 1.00 30.06 B C
+ATOM 926 OD1 ASN B 122 61.509 -9.765 78.680 1.00 24.73 B O
+ATOM 927 ND2 ASN B 122 59.450 -9.460 79.540 1.00 30.51 B N
+ATOM 928 N LYS B 123 61.104 -12.518 77.756 1.00 27.60 B N
+ATOM 929 CA LYS B 123 61.136 -13.805 78.401 1.00 29.00 B C
+ATOM 930 C LYS B 123 61.826 -14.878 77.567 1.00 31.26 B C
+ATOM 931 O LYS B 123 61.498 -16.079 77.663 1.00 33.28 B O
+ATOM 932 CB LYS B 123 59.759 -14.298 78.855 1.00 30.34 B C
+ATOM 933 CG LYS B 123 59.004 -13.543 79.898 1.00 35.43 B C
+ATOM 934 CD LYS B 123 57.668 -14.106 80.367 1.00 31.47 B C
+ATOM 935 CE LYS B 123 56.925 -13.054 81.181 1.00 30.46 B C
+ATOM 936 NZ LYS B 123 55.478 -13.291 81.391 1.00 30.68 B N
+ATOM 937 N VAL B 124 62.967 -14.590 76.912 1.00 25.34 B N
+ATOM 938 CA VAL B 124 63.687 -15.540 76.114 1.00 25.39 B C
+ATOM 939 C VAL B 124 64.588 -16.510 76.859 1.00 29.67 B C
+ATOM 940 O VAL B 124 65.148 -17.450 76.270 1.00 30.34 B O
+ATOM 941 CB VAL B 124 64.467 -14.940 74.921 1.00 29.71 B C
+ATOM 942 CG1 VAL B 124 63.514 -14.241 73.942 1.00 24.53 B C
+ATOM 943 CG2 VAL B 124 65.613 -14.025 75.342 1.00 16.78 B C
+ATOM 944 N ASP B 125 64.754 -16.407 78.164 1.00 30.84 B N
+ATOM 945 CA ASP B 125 65.413 -17.238 79.110 1.00 29.61 B C
+ATOM 946 C ASP B 125 64.619 -18.532 79.355 1.00 30.86 B C
+ATOM 947 O ASP B 125 65.266 -19.529 79.657 1.00 32.68 B O
+ATOM 948 CB ASP B 125 65.663 -16.522 80.439 1.00 26.19 B C
+ATOM 949 CG ASP B 125 64.397 -15.914 81.028 1.00 25.53 B C
+ATOM 950 OD1 ASP B 125 63.990 -14.814 80.638 1.00 26.18 B O
+ATOM 951 OD2 ASP B 125 63.754 -16.514 81.897 1.00 26.70 B O
+ATOM 952 N ILE B 126 63.306 -18.556 79.234 1.00 31.54 B N
+ATOM 953 CA ILE B 126 62.454 -19.721 79.353 1.00 36.21 B C
+ATOM 954 C ILE B 126 62.669 -20.691 78.192 1.00 41.20 B C
+ATOM 955 O ILE B 126 62.344 -20.376 77.041 1.00 40.02 B O
+ATOM 956 CB ILE B 126 60.961 -19.321 79.417 1.00 33.41 B C
+ATOM 957 CG1 ILE B 126 60.714 -18.375 80.593 1.00 36.01 B C
+ATOM 958 CG2 ILE B 126 60.057 -20.543 79.478 1.00 26.95 B C
+ATOM 959 CD1 ILE B 126 59.296 -17.848 80.761 1.00 30.52 B C
+ATOM 960 N LYS B 127 63.041 -21.934 78.496 1.00 43.07 B N
+ATOM 961 CA LYS B 127 63.296 -22.966 77.518 1.00 44.45 B C
+ATOM 962 C LYS B 127 62.203 -23.287 76.520 1.00 44.31 B C
+ATOM 963 O LYS B 127 62.483 -23.376 75.300 1.00 43.46 B O
+ATOM 964 CB LYS B 127 63.763 -24.244 78.236 1.00 51.62 B C
+ATOM 965 CG LYS B 127 64.186 -25.355 77.272 1.00 58.50 B C
+ATOM 966 CD LYS B 127 65.636 -25.185 76.853 1.00 58.06 B C
+ATOM 967 CE LYS B 127 65.882 -25.673 75.437 1.00 63.40 B C
+ATOM 968 NZ LYS B 127 65.940 -27.148 75.314 1.00 67.88 B N
+ATOM 969 N ASP B 128 60.939 -23.419 76.885 1.00 41.33 B N
+ATOM 970 CA ASP B 128 59.903 -23.798 75.912 1.00 41.47 B C
+ATOM 971 C ASP B 128 59.225 -22.594 75.268 1.00 41.07 B C
+ATOM 972 O ASP B 128 58.128 -22.151 75.650 1.00 38.69 B O
+ATOM 973 CB ASP B 128 58.962 -24.749 76.617 1.00 44.74 B C
+ATOM 974 CG ASP B 128 57.792 -25.294 75.846 1.00 54.20 B C
+ATOM 975 OD1 ASP B 128 57.889 -25.484 74.610 1.00 54.70 B O
+ATOM 976 OD2 ASP B 128 56.734 -25.484 76.520 1.00 57.04 B O
+ATOM 977 N ARG B 129 59.852 -22.066 74.221 1.00 35.46 B N
+ATOM 978 CA ARG B 129 59.421 -20.907 73.454 1.00 35.72 B C
+ATOM 979 C ARG B 129 58.389 -21.250 72.383 1.00 37.71 B C
+ATOM 980 O ARG B 129 58.534 -22.218 71.624 1.00 38.28 B O
+ATOM 981 CB ARG B 129 60.670 -20.289 72.817 1.00 34.39 B C
+ATOM 982 CG ARG B 129 60.536 -19.076 71.954 1.00 33.97 B C
+ATOM 983 CD ARG B 129 61.913 -18.524 71.553 1.00 33.88 B C
+ATOM 984 NE ARG B 129 61.777 -17.317 70.775 1.00 39.72 B N
+ATOM 985 CZ ARG B 129 62.582 -16.345 70.411 1.00 37.88 B C
+ATOM 986 NH1 ARG B 129 63.869 -16.313 70.739 1.00 32.54 B N
+ATOM 987 NH2 ARG B 129 62.101 -15.330 69.671 1.00 31.69 B N
+ATOM 988 N LYS B 130 57.326 -20.453 72.300 1.00 31.62 B N
+ATOM 989 CA LYS B 130 56.269 -20.633 71.342 1.00 31.23 B C
+ATOM 990 C LYS B 130 56.358 -19.794 70.076 1.00 33.81 B C
+ATOM 991 O LYS B 130 55.860 -20.192 69.018 1.00 34.29 B O
+ATOM 992 CB LYS B 130 54.913 -20.323 71.996 1.00 35.89 B C
+ATOM 993 CG LYS B 130 54.690 -21.026 73.316 1.00 40.13 B C
+ATOM 994 CD LYS B 130 54.685 -22.532 73.190 1.00 42.79 B C
+ATOM 995 CE LYS B 130 54.479 -23.174 74.565 1.00 47.85 B C
+ATOM 996 NZ LYS B 130 54.751 -24.643 74.471 1.00 52.14 B N
+ATOM 997 N VAL B 131 56.679 -18.504 70.238 1.00 37.11 B N
+ATOM 998 CA VAL B 131 56.726 -17.541 69.155 1.00 33.28 B C
+ATOM 999 C VAL B 131 58.187 -17.352 68.756 1.00 36.54 B C
+ATOM 1000 O VAL B 131 59.007 -16.886 69.545 1.00 40.72 B O
+ATOM 1001 CB VAL B 131 56.113 -16.189 69.536 1.00 38.17 B C
+ATOM 1002 CG1 VAL B 131 56.013 -15.266 68.315 1.00 32.29 B C
+ATOM 1003 CG2 VAL B 131 54.746 -16.309 70.205 1.00 31.18 B C
+ATOM 1004 N LYS B 132 58.543 -17.785 67.563 1.00 38.59 B N
+ATOM 1005 CA LYS B 132 59.913 -17.749 67.083 1.00 39.00 B C
+ATOM 1006 C LYS B 132 60.182 -16.681 66.077 1.00 37.51 B C
+ATOM 1007 O LYS B 132 59.253 -16.058 65.541 1.00 36.82 B O
+ATOM 1008 CB LYS B 132 60.282 -19.149 66.524 1.00 40.34 B C
+ATOM 1009 CG LYS B 132 60.763 -20.039 67.693 1.00 42.86 B C
+ATOM 1010 CD LYS B 132 60.754 -21.494 67.309 1.00 47.69 B C
+ATOM 1011 CE LYS B 132 61.740 -22.304 68.124 1.00 55.92 B C
+ATOM 1012 NZ LYS B 132 61.142 -22.780 69.410 1.00 63.42 B N
+ATOM 1013 N ALA B 133 61.437 -16.576 65.636 1.00 42.37 B N
+ATOM 1014 CA ALA B 133 61.915 -15.582 64.683 1.00 43.44 B C
+ATOM 1015 C ALA B 133 61.191 -15.472 63.363 1.00 43.99 B C
+ATOM 1016 O ALA B 133 60.907 -14.327 62.925 1.00 42.12 B O
+ATOM 1017 CB ALA B 133 63.420 -15.710 64.457 1.00 37.53 B C
+ATOM 1018 N LYS B 134 60.742 -16.555 62.732 1.00 45.70 B N
+ATOM 1019 CA LYS B 134 59.943 -16.568 61.527 1.00 48.44 B C
+ATOM 1020 C LYS B 134 58.616 -15.840 61.626 1.00 51.18 B C
+ATOM 1021 O LYS B 134 58.263 -15.070 60.712 1.00 49.94 B O
+ATOM 1022 CB LYS B 134 59.695 -17.996 61.051 1.00 50.67 B C
+ATOM 1023 CG LYS B 134 60.931 -18.843 60.896 1.00 57.42 B C
+ATOM 1024 CD LYS B 134 61.323 -19.061 59.451 1.00 57.87 B C
+ATOM 1025 CE LYS B 134 62.831 -19.103 59.247 1.00 57.98 B C
+ATOM 1026 N SER B 135 57.883 -15.852 62.749 1.00 51.50 B N
+ATOM 1027 CA SER B 135 56.664 -15.102 62.940 1.00 50.56 B C
+ATOM 1028 C SER B 135 56.802 -13.594 63.055 1.00 49.87 B C
+ATOM 1029 O SER B 135 55.765 -12.907 62.968 1.00 50.31 B O
+ATOM 1030 CB SER B 135 55.887 -15.614 64.163 1.00 50.20 B C
+ATOM 1031 OG SER B 135 55.807 -17.024 64.125 1.00 54.49 B O
+ATOM 1032 N ILE B 136 57.948 -13.015 63.293 1.00 45.94 B N
+ATOM 1033 CA ILE B 136 58.306 -11.620 63.328 1.00 45.09 B C
+ATOM 1034 C ILE B 136 58.475 -10.956 61.979 1.00 42.18 B C
+ATOM 1035 O ILE B 136 58.185 -9.742 61.877 1.00 43.57 B O
+ATOM 1036 CB ILE B 136 59.537 -11.511 64.258 1.00 47.58 B C
+ATOM 1037 CG1 ILE B 136 59.091 -11.530 65.717 1.00 51.19 B C
+ATOM 1038 CG2 ILE B 136 60.521 -10.410 63.985 1.00 46.94 B C
+ATOM 1039 CD1 ILE B 136 58.089 -10.511 66.161 1.00 54.75 B C
+ATOM 1040 N VAL B 137 58.747 -11.626 60.873 1.00 36.89 B N
+ATOM 1041 CA VAL B 137 58.832 -11.105 59.525 1.00 42.33 B C
+ATOM 1042 C VAL B 137 57.671 -10.245 59.065 1.00 40.43 B C
+ATOM 1043 O VAL B 137 57.906 -9.137 58.531 1.00 37.83 B O
+ATOM 1044 CB VAL B 137 59.124 -12.197 58.473 1.00 46.97 B C
+ATOM 1045 CG1 VAL B 137 59.349 -11.631 57.080 1.00 44.37 B C
+ATOM 1046 CG2 VAL B 137 60.366 -13.005 58.883 1.00 49.23 B C
+ATOM 1047 N PHE B 138 56.408 -10.566 59.324 1.00 41.19 B N
+ATOM 1048 CA PHE B 138 55.279 -9.689 59.044 1.00 42.61 B C
+ATOM 1049 C PHE B 138 55.450 -8.283 59.616 1.00 40.51 B C
+ATOM 1050 O PHE B 138 55.259 -7.306 58.866 1.00 39.48 B O
+ATOM 1051 CB PHE B 138 53.985 -10.341 59.550 1.00 41.60 B C
+ATOM 1052 CG PHE B 138 52.764 -9.488 59.360 1.00 48.36 B C
+ATOM 1053 CD1 PHE B 138 52.130 -9.442 58.122 1.00 48.70 B C
+ATOM 1054 CD2 PHE B 138 52.253 -8.717 60.397 1.00 46.43 B C
+ATOM 1055 CE1 PHE B 138 51.017 -8.648 57.941 1.00 44.64 B C
+ATOM 1056 CE2 PHE B 138 51.139 -7.930 60.198 1.00 47.00 B C
+ATOM 1057 CZ PHE B 138 50.516 -7.892 58.970 1.00 41.31 B C
+ATOM 1058 N HIS B 139 55.781 -8.098 60.896 1.00 35.43 B N
+ATOM 1059 CA HIS B 139 56.031 -6.818 61.520 1.00 33.16 B C
+ATOM 1060 C HIS B 139 57.214 -6.038 60.990 1.00 35.05 B C
+ATOM 1061 O HIS B 139 57.083 -4.818 60.747 1.00 32.24 B O
+ATOM 1062 CB HIS B 139 56.031 -6.970 63.035 1.00 29.17 B C
+ATOM 1063 CG HIS B 139 54.727 -7.514 63.540 1.00 38.96 B C
+ATOM 1064 ND1 HIS B 139 53.552 -6.785 63.526 1.00 37.93 B N
+ATOM 1065 CD2 HIS B 139 54.413 -8.739 64.049 1.00 36.78 B C
+ATOM 1066 CE1 HIS B 139 52.575 -7.528 64.025 1.00 37.16 B C
+ATOM 1067 NE2 HIS B 139 53.076 -8.708 64.354 1.00 37.13 B N
+ATOM 1068 N ARG B 140 58.305 -6.629 60.517 1.00 37.76 B N
+ATOM 1069 CA ARG B 140 59.383 -5.984 59.796 1.00 43.59 B C
+ATOM 1070 C ARG B 140 58.991 -5.345 58.474 1.00 47.11 B C
+ATOM 1071 O ARG B 140 59.321 -4.169 58.188 1.00 46.60 B O
+ATOM 1072 CB ARG B 140 60.538 -6.976 59.561 1.00 48.90 B C
+ATOM 1073 CG ARG B 140 61.650 -6.951 60.625 1.00 51.50 B C
+ATOM 1074 CD ARG B 140 62.305 -5.601 60.596 1.00 61.42 B C
+ATOM 1075 NE ARG B 140 63.723 -5.457 60.707 1.00 68.30 B N
+ATOM 1076 CZ ARG B 140 64.453 -4.580 60.020 1.00 74.00 B C
+ATOM 1077 NH1 ARG B 140 63.903 -3.792 59.105 1.00 76.77 B N
+ATOM 1078 NH2 ARG B 140 65.760 -4.471 60.244 1.00 81.88 B N
+ATOM 1079 N LYS B 141 58.043 -5.917 57.704 1.00 45.86 B N
+ATOM 1080 CA LYS B 141 57.455 -5.342 56.529 1.00 48.62 B C
+ATOM 1081 C LYS B 141 56.474 -4.202 56.806 1.00 48.62 B C
+ATOM 1082 O LYS B 141 56.207 -3.432 55.885 1.00 48.99 B O
+ATOM 1083 CB LYS B 141 56.745 -6.325 55.612 1.00 47.77 B C
+ATOM 1084 CG LYS B 141 57.453 -7.619 55.240 1.00 45.94 B C
+ATOM 1085 CD LYS B 141 56.361 -8.551 54.712 1.00 48.41 B C
+ATOM 1086 CE LYS B 141 56.834 -9.581 53.740 1.00 46.80 B C
+ATOM 1087 NZ LYS B 141 57.398 -8.989 52.507 1.00 46.78 B N
+ATOM 1088 N LYS B 142 55.990 -3.967 58.007 1.00 48.49 B N
+ATOM 1089 CA LYS B 142 55.211 -2.874 58.496 1.00 48.57 B C
+ATOM 1090 C LYS B 142 56.069 -1.735 59.070 1.00 45.00 B C
+ATOM 1091 O LYS B 142 55.545 -0.830 59.741 1.00 41.18 B O
+ATOM 1092 CB LYS B 142 54.268 -3.347 59.627 1.00 54.00 B C
+ATOM 1093 CG LYS B 142 53.333 -4.476 59.240 1.00 59.49 B C
+ATOM 1094 CD LYS B 142 52.185 -3.978 58.368 1.00 66.02 B C
+ATOM 1095 CE LYS B 142 52.109 -4.813 57.094 1.00 68.94 B C
+ATOM 1096 NZ LYS B 142 50.696 -5.029 56.661 1.00 74.05 B N
+ATOM 1097 N ASN B 143 57.375 -1.862 59.063 1.00 45.80 B N
+ATOM 1098 CA ASN B 143 58.360 -0.929 59.508 1.00 52.77 B C
+ATOM 1099 C ASN B 143 58.650 -0.828 60.993 1.00 51.72 B C
+ATOM 1100 O ASN B 143 59.349 0.097 61.459 1.00 50.80 B O
+ATOM 1101 CB ASN B 143 58.177 0.439 58.820 1.00 60.81 B C
+ATOM 1102 CG ASN B 143 59.202 0.553 57.690 1.00 69.02 B C
+ATOM 1103 OD1 ASN B 143 59.904 1.567 57.586 1.00 77.29 B O
+ATOM 1104 ND2 ASN B 143 59.370 -0.487 56.878 1.00 66.84 B N
+ATOM 1105 N LEU B 144 58.412 -1.931 61.718 1.00 44.19 B N
+ATOM 1106 CA LEU B 144 58.852 -2.050 63.091 1.00 41.81 B C
+ATOM 1107 C LEU B 144 60.254 -2.648 63.125 1.00 40.93 B C
+ATOM 1108 O LEU B 144 60.608 -3.470 62.276 1.00 40.43 B O
+ATOM 1109 CB LEU B 144 57.892 -2.910 63.938 1.00 37.99 B C
+ATOM 1110 CG LEU B 144 56.447 -2.368 63.997 1.00 37.99 B C
+ATOM 1111 CD1 LEU B 144 55.544 -3.357 64.695 1.00 39.53 B C
+ATOM 1112 CD2 LEU B 144 56.403 -1.017 64.708 1.00 33.71 B C
+ATOM 1113 N GLN B 145 61.032 -2.195 64.098 1.00 39.74 B N
+ATOM 1114 CA GLN B 145 62.346 -2.797 64.344 1.00 41.15 B C
+ATOM 1115 C GLN B 145 62.139 -3.898 65.400 1.00 38.74 B C
+ATOM 1116 O GLN B 145 61.283 -3.666 66.247 1.00 36.19 B O
+ATOM 1117 CB GLN B 145 63.297 -1.693 64.797 1.00 40.98 B C
+ATOM 1118 CG GLN B 145 64.736 -2.082 65.042 1.00 47.75 B C
+ATOM 1119 CD GLN B 145 65.353 -2.712 63.799 1.00 59.34 B C
+ATOM 1120 OE1 GLN B 145 65.577 -2.038 62.789 1.00 62.97 B O
+ATOM 1121 NE2 GLN B 145 65.524 -4.027 63.883 1.00 63.48 B N
+ATOM 1122 N TYR B 146 62.828 -5.029 65.396 1.00 36.22 B N
+ATOM 1123 CA TYR B 146 62.648 -6.099 66.359 1.00 33.64 B C
+ATOM 1124 C TYR B 146 63.857 -6.480 67.167 1.00 32.28 B C
+ATOM 1125 O TYR B 146 64.991 -6.612 66.660 1.00 31.30 B O
+ATOM 1126 CB TYR B 146 62.142 -7.390 65.610 1.00 30.97 B C
+ATOM 1127 CG TYR B 146 61.902 -8.518 66.611 1.00 30.09 B C
+ATOM 1128 CD1 TYR B 146 60.824 -8.466 67.495 1.00 28.07 B C
+ATOM 1129 CD2 TYR B 146 62.803 -9.574 66.712 1.00 28.77 B C
+ATOM 1130 CE1 TYR B 146 60.623 -9.458 68.438 1.00 28.88 B C
+ATOM 1131 CE2 TYR B 146 62.589 -10.585 67.632 1.00 32.65 B C
+ATOM 1132 CZ TYR B 146 61.515 -10.513 68.511 1.00 32.26 B C
+ATOM 1133 OH TYR B 146 61.369 -11.489 69.467 1.00 27.41 B O
+ATOM 1134 N TYR B 147 63.762 -6.774 68.483 1.00 33.08 B N
+ATOM 1135 CA TYR B 147 64.797 -7.362 69.314 1.00 33.75 B C
+ATOM 1136 C TYR B 147 64.284 -8.488 70.227 1.00 35.78 B C
+ATOM 1137 O TYR B 147 63.161 -8.417 70.754 1.00 35.49 B O
+ATOM 1138 CB TYR B 147 65.589 -6.398 70.229 1.00 30.46 B C
+ATOM 1139 CG TYR B 147 66.440 -5.411 69.441 1.00 36.33 B C
+ATOM 1140 CD1 TYR B 147 67.535 -5.854 68.693 1.00 34.38 B C
+ATOM 1141 CD2 TYR B 147 66.010 -4.096 69.286 1.00 33.51 B C
+ATOM 1142 CE1 TYR B 147 68.246 -4.977 67.898 1.00 30.63 B C
+ATOM 1143 CE2 TYR B 147 66.721 -3.216 68.489 1.00 34.98 B C
+ATOM 1144 CZ TYR B 147 67.839 -3.664 67.806 1.00 32.89 B C
+ATOM 1145 OH TYR B 147 68.559 -2.786 67.033 1.00 29.74 B O
+ATOM 1146 N ASP B 148 65.067 -9.556 70.376 1.00 35.76 B N
+ATOM 1147 CA ASP B 148 64.836 -10.597 71.391 1.00 35.00 B C
+ATOM 1148 C ASP B 148 65.355 -10.031 72.735 1.00 34.19 B C
+ATOM 1149 O ASP B 148 66.405 -9.345 72.785 1.00 31.64 B O
+ATOM 1150 CB ASP B 148 65.547 -11.902 71.095 1.00 28.10 B C
+ATOM 1151 CG ASP B 148 64.898 -13.015 70.330 1.00 33.87 B C
+ATOM 1152 OD1 ASP B 148 63.724 -12.965 69.905 1.00 34.40 B O
+ATOM 1153 OD2 ASP B 148 65.554 -14.082 70.107 1.00 33.03 B O
+ATOM 1154 N ILE B 149 64.560 -10.035 73.791 1.00 34.53 B N
+ATOM 1155 CA ILE B 149 64.835 -9.450 75.122 1.00 31.46 B C
+ATOM 1156 C ILE B 149 64.632 -10.462 76.255 1.00 26.95 B C
+ATOM 1157 O ILE B 149 63.758 -11.355 76.205 1.00 26.69 B O
+ATOM 1158 CB ILE B 149 63.863 -8.249 75.322 1.00 32.93 B C
+ATOM 1159 CG1 ILE B 149 64.198 -7.007 74.482 1.00 33.10 B C
+ATOM 1160 CG2 ILE B 149 63.637 -7.769 76.736 1.00 34.27 B C
+ATOM 1161 CD1 ILE B 149 65.593 -6.497 74.540 1.00 28.47 B C
+ATOM 1162 N SER B 150 65.371 -10.392 77.341 1.00 24.16 B N
+ATOM 1163 CA SER B 150 65.143 -11.023 78.620 1.00 30.88 B C
+ATOM 1164 C SER B 150 65.367 -10.008 79.758 1.00 34.10 B C
+ATOM 1165 O SER B 150 66.510 -9.805 80.209 1.00 34.82 B O
+ATOM 1166 CB SER B 150 66.000 -12.268 78.910 1.00 34.47 B C
+ATOM 1167 OG SER B 150 65.684 -12.776 80.222 1.00 32.47 B O
+ATOM 1168 N ALA B 151 64.276 -9.459 80.302 1.00 30.31 B N
+ATOM 1169 CA ALA B 151 64.328 -8.439 81.327 1.00 28.69 B C
+ATOM 1170 C ALA B 151 65.013 -8.900 82.595 1.00 31.56 B C
+ATOM 1171 O ALA B 151 65.900 -8.203 83.085 1.00 32.96 B O
+ATOM 1172 CB ALA B 151 62.955 -7.850 81.662 1.00 21.30 B C
+ATOM 1173 N LYS B 152 64.764 -10.089 83.120 1.00 32.06 B N
+ATOM 1174 CA LYS B 152 65.384 -10.698 84.253 1.00 32.42 B C
+ATOM 1175 C LYS B 152 66.883 -10.949 84.194 1.00 33.28 B C
+ATOM 1176 O LYS B 152 67.523 -11.092 85.274 1.00 32.15 B O
+ATOM 1177 CB LYS B 152 64.664 -12.033 84.526 1.00 38.73 B C
+ATOM 1178 CG LYS B 152 63.279 -11.922 85.117 1.00 45.74 B C
+ATOM 1179 CD LYS B 152 63.245 -11.606 86.590 1.00 53.96 B C
+ATOM 1180 CE LYS B 152 61.859 -11.827 87.180 1.00 59.67 B C
+ATOM 1181 NZ LYS B 152 61.222 -13.062 86.622 1.00 66.36 B N
+ATOM 1182 N SER B 153 67.504 -11.149 83.042 1.00 28.20 B N
+ATOM 1183 CA SER B 153 68.947 -11.357 82.985 1.00 34.36 B C
+ATOM 1184 C SER B 153 69.716 -10.178 82.417 1.00 34.65 B C
+ATOM 1185 O SER B 153 70.928 -10.223 82.172 1.00 30.02 B O
+ATOM 1186 CB SER B 153 69.261 -12.621 82.163 1.00 37.98 B C
+ATOM 1187 OG SER B 153 69.066 -12.427 80.768 1.00 35.93 B O
+ATOM 1188 N ASN B 154 69.015 -9.127 81.964 1.00 33.75 B N
+ATOM 1189 CA ASN B 154 69.491 -7.973 81.261 1.00 35.08 B C
+ATOM 1190 C ASN B 154 69.942 -8.241 79.822 1.00 34.14 B C
+ATOM 1191 O ASN B 154 70.568 -7.349 79.189 1.00 31.78 B O
+ATOM 1192 CB ASN B 154 70.570 -7.169 82.019 1.00 33.55 B C
+ATOM 1193 CG ASN B 154 70.138 -6.596 83.349 1.00 34.19 B C
+ATOM 1194 OD1 ASN B 154 68.964 -6.330 83.648 1.00 36.44 B O
+ATOM 1195 ND2 ASN B 154 71.095 -6.467 84.263 1.00 31.79 B N
+ATOM 1196 N TYR B 155 69.472 -9.295 79.170 1.00 32.65 B N
+ATOM 1197 CA TYR B 155 69.901 -9.700 77.834 1.00 33.83 B C
+ATOM 1198 C TYR B 155 69.370 -8.766 76.760 1.00 33.92 B C
+ATOM 1199 O TYR B 155 68.195 -8.382 76.782 1.00 30.68 B O
+ATOM 1200 CB TYR B 155 69.517 -11.149 77.574 1.00 34.49 B C
+ATOM 1201 CG TYR B 155 69.826 -11.700 76.206 1.00 37.47 B C
+ATOM 1202 CD1 TYR B 155 71.141 -11.947 75.799 1.00 35.45 B C
+ATOM 1203 CD2 TYR B 155 68.792 -11.965 75.315 1.00 37.84 B C
+ATOM 1204 CE1 TYR B 155 71.402 -12.477 74.549 1.00 35.89 B C
+ATOM 1205 CE2 TYR B 155 69.049 -12.499 74.065 1.00 41.25 B C
+ATOM 1206 CZ TYR B 155 70.357 -12.745 73.687 1.00 41.53 B C
+ATOM 1207 OH TYR B 155 70.598 -13.263 72.432 1.00 40.48 B O
+ATOM 1208 N ASN B 156 70.264 -8.090 76.029 1.00 35.90 B N
+ATOM 1209 CA ASN B 156 69.945 -7.041 75.073 1.00 36.10 B C
+ATOM 1210 C ASN B 156 69.261 -5.816 75.647 1.00 35.42 B C
+ATOM 1211 O ASN B 156 68.650 -5.037 74.887 1.00 34.64 B O
+ATOM 1212 CB ASN B 156 69.149 -7.604 73.881 1.00 34.74 B C
+ATOM 1213 CG ASN B 156 69.965 -8.473 72.940 1.00 37.75 B C
+ATOM 1214 OD1 ASN B 156 71.192 -8.384 72.835 1.00 33.94 B O
+ATOM 1215 ND2 ASN B 156 69.329 -9.369 72.190 1.00 35.96 B N
+ATOM 1216 N PHE B 157 69.406 -5.395 76.904 1.00 33.43 B N
+ATOM 1217 CA PHE B 157 68.708 -4.243 77.440 1.00 34.74 B C
+ATOM 1218 C PHE B 157 68.881 -2.967 76.648 1.00 33.39 B C
+ATOM 1219 O PHE B 157 67.893 -2.275 76.337 1.00 30.01 B O
+ATOM 1220 CB PHE B 157 69.026 -4.021 78.936 1.00 29.02 B C
+ATOM 1221 CG PHE B 157 68.278 -2.863 79.541 1.00 26.30 B C
+ATOM 1222 CD1 PHE B 157 66.995 -3.022 80.009 1.00 21.06 B C
+ATOM 1223 CD2 PHE B 157 68.874 -1.603 79.654 1.00 23.66 B C
+ATOM 1224 CE1 PHE B 157 66.296 -1.974 80.570 1.00 27.32 B C
+ATOM 1225 CE2 PHE B 157 68.192 -0.564 80.239 1.00 28.01 B C
+ATOM 1226 CZ PHE B 157 66.899 -0.726 80.699 1.00 26.58 B C
+ATOM 1227 N GLU B 158 70.098 -2.543 76.340 1.00 34.60 B N
+ATOM 1228 CA GLU B 158 70.419 -1.317 75.634 1.00 37.41 B C
+ATOM 1229 C GLU B 158 70.052 -1.199 74.169 1.00 36.59 B C
+ATOM 1230 O GLU B 158 69.953 -0.066 73.675 1.00 31.13 B O
+ATOM 1231 CB GLU B 158 71.943 -1.033 75.746 1.00 44.51 B C
+ATOM 1232 CG GLU B 158 72.766 -2.308 75.669 1.00 59.77 B C
+ATOM 1233 CD GLU B 158 73.391 -2.632 74.343 1.00 61.70 B C
+ATOM 1234 OE1 GLU B 158 73.731 -1.666 73.628 1.00 67.45 B O
+ATOM 1235 OE2 GLU B 158 73.574 -3.838 74.051 1.00 59.63 B O
+ATOM 1236 N LYS B 159 69.749 -2.285 73.454 1.00 35.77 B N
+ATOM 1237 CA LYS B 159 69.446 -2.381 72.063 1.00 34.16 B C
+ATOM 1238 C LYS B 159 68.323 -1.517 71.572 1.00 32.73 B C
+ATOM 1239 O LYS B 159 68.551 -0.678 70.703 1.00 30.39 B O
+ATOM 1240 CB LYS B 159 69.331 -3.832 71.562 1.00 33.61 B C
+ATOM 1241 CG LYS B 159 70.732 -4.463 71.485 1.00 36.50 B C
+ATOM 1242 CD LYS B 159 70.811 -5.508 70.416 1.00 43.04 B C
+ATOM 1243 CE LYS B 159 72.030 -6.394 70.433 1.00 47.37 B C
+ATOM 1244 NZ LYS B 159 73.092 -5.972 71.375 1.00 49.03 B N
+ATOM 1245 N PRO B 160 67.138 -1.573 72.194 1.00 33.53 B N
+ATOM 1246 CA PRO B 160 66.014 -0.740 71.816 1.00 31.85 B C
+ATOM 1247 C PRO B 160 66.254 0.746 71.978 1.00 31.00 B C
+ATOM 1248 O PRO B 160 65.869 1.461 71.048 1.00 28.94 B O
+ATOM 1249 CB PRO B 160 64.837 -1.212 72.669 1.00 32.78 B C
+ATOM 1250 CG PRO B 160 65.205 -2.536 73.218 1.00 31.01 B C
+ATOM 1251 CD PRO B 160 66.719 -2.584 73.209 1.00 31.27 B C
+ATOM 1252 N PHE B 161 66.931 1.215 73.030 1.00 32.62 B N
+ATOM 1253 CA PHE B 161 67.323 2.576 73.279 1.00 32.38 B C
+ATOM 1254 C PHE B 161 68.399 3.133 72.366 1.00 32.81 B C
+ATOM 1255 O PHE B 161 68.309 4.302 71.929 1.00 33.64 B O
+ATOM 1256 CB PHE B 161 67.734 2.791 74.754 1.00 29.54 B C
+ATOM 1257 CG PHE B 161 66.649 2.358 75.700 1.00 31.82 B C
+ATOM 1258 CD1 PHE B 161 65.548 3.172 75.943 1.00 29.29 B C
+ATOM 1259 CD2 PHE B 161 66.729 1.123 76.337 1.00 29.67 B C
+ATOM 1260 CE1 PHE B 161 64.562 2.777 76.825 1.00 31.38 B C
+ATOM 1261 CE2 PHE B 161 65.738 0.739 77.214 1.00 32.94 B C
+ATOM 1262 CZ PHE B 161 64.649 1.558 77.467 1.00 30.32 B C
+ATOM 1263 N LEU B 162 69.391 2.347 71.973 1.00 32.30 B N
+ATOM 1264 CA LEU B 162 70.436 2.729 71.024 1.00 32.24 B C
+ATOM 1265 C LEU B 162 69.880 2.801 69.602 1.00 32.37 B C
+ATOM 1266 O LEU B 162 70.173 3.768 68.881 1.00 35.68 B O
+ATOM 1267 CB LEU B 162 71.626 1.783 71.103 1.00 33.52 B C
+ATOM 1268 CG LEU B 162 72.818 1.959 70.169 1.00 40.11 B C
+ATOM 1269 CD1 LEU B 162 73.709 3.146 70.540 1.00 28.55 B C
+ATOM 1270 CD2 LEU B 162 73.695 0.693 70.142 1.00 35.59 B C
+ATOM 1271 N TRP B 163 68.935 1.954 69.183 1.00 26.18 B N
+ATOM 1272 CA TRP B 163 68.333 2.121 67.861 1.00 28.23 B C
+ATOM 1273 C TRP B 163 67.454 3.377 67.804 1.00 31.77 B C
+ATOM 1274 O TRP B 163 67.581 4.194 66.895 1.00 25.57 B O
+ATOM 1275 CB TRP B 163 67.529 0.891 67.455 1.00 27.22 B C
+ATOM 1276 CG TRP B 163 66.994 0.925 66.058 1.00 25.18 B C
+ATOM 1277 CD1 TRP B 163 67.673 0.571 64.934 1.00 29.23 B C
+ATOM 1278 CD2 TRP B 163 65.724 1.395 65.606 1.00 25.58 B C
+ATOM 1279 NE1 TRP B 163 66.909 0.755 63.813 1.00 30.76 B N
+ATOM 1280 CE2 TRP B 163 65.691 1.243 64.206 1.00 31.60 B C
+ATOM 1281 CE3 TRP B 163 64.605 1.920 66.247 1.00 25.07 B C
+ATOM 1282 CZ2 TRP B 163 64.578 1.571 63.421 1.00 33.17 B C
+ATOM 1283 CZ3 TRP B 163 63.493 2.237 65.474 1.00 31.06 B C
+ATOM 1284 CH2 TRP B 163 63.486 2.075 64.083 1.00 32.69 B C
+ATOM 1285 N LEU B 164 66.570 3.611 68.788 1.00 32.89 B N
+ATOM 1286 CA LEU B 164 65.782 4.817 68.875 1.00 32.94 B C
+ATOM 1287 C LEU B 164 66.640 6.074 68.954 1.00 32.53 B C
+ATOM 1288 O LEU B 164 66.250 7.039 68.296 1.00 36.56 B O
+ATOM 1289 CB LEU B 164 64.766 4.817 70.022 1.00 30.40 B C
+ATOM 1290 CG LEU B 164 63.723 3.720 70.073 1.00 31.65 B C
+ATOM 1291 CD1 LEU B 164 63.055 3.667 71.435 1.00 31.08 B C
+ATOM 1292 CD2 LEU B 164 62.654 3.858 68.988 1.00 33.73 B C
+ATOM 1293 N ALA B 165 67.719 6.190 69.711 1.00 34.82 B N
+ATOM 1294 CA ALA B 165 68.631 7.328 69.684 1.00 37.00 B C
+ATOM 1295 C ALA B 165 69.229 7.624 68.307 1.00 34.49 B C
+ATOM 1296 O ALA B 165 69.146 8.747 67.804 1.00 32.36 B O
+ATOM 1297 CB ALA B 165 69.782 7.122 70.678 1.00 35.19 B C
+ATOM 1298 N ARG B 166 69.760 6.644 67.590 1.00 34.19 B N
+ATOM 1299 CA ARG B 166 70.228 6.768 66.227 1.00 36.45 B C
+ATOM 1300 C ARG B 166 69.185 7.304 65.255 1.00 36.34 B C
+ATOM 1301 O ARG B 166 69.546 8.122 64.403 1.00 39.89 B O
+ATOM 1302 CB ARG B 166 70.718 5.405 65.693 1.00 34.45 B C
+ATOM 1303 CG ARG B 166 72.118 5.048 66.100 1.00 28.88 B C
+ATOM 1304 CD ARG B 166 72.421 3.557 66.045 1.00 29.20 B C
+ATOM 1305 NE ARG B 166 73.780 3.343 66.544 1.00 33.67 B N
+ATOM 1306 CZ ARG B 166 74.524 2.259 66.465 1.00 35.02 B C
+ATOM 1307 NH1 ARG B 166 74.038 1.163 65.894 1.00 32.10 B N
+ATOM 1308 NH2 ARG B 166 75.773 2.311 66.945 1.00 34.84 B N
+ATOM 1309 N LYS B 167 67.952 6.838 65.238 1.00 35.59 B N
+ATOM 1310 CA LYS B 167 66.870 7.360 64.451 1.00 38.68 B C
+ATOM 1311 C LYS B 167 66.511 8.809 64.776 1.00 38.83 B C
+ATOM 1312 O LYS B 167 66.496 9.633 63.852 1.00 37.17 B O
+ATOM 1313 CB LYS B 167 65.572 6.536 64.552 1.00 32.59 B C
+ATOM 1314 CG LYS B 167 65.735 5.121 64.039 1.00 40.95 B C
+ATOM 1315 CD LYS B 167 65.648 5.042 62.519 1.00 45.78 B C
+ATOM 1316 CE LYS B 167 64.181 5.081 62.092 1.00 51.13 B C
+ATOM 1317 NZ LYS B 167 64.017 5.134 60.604 1.00 53.55 B N
+ATOM 1318 N LEU B 168 66.257 9.150 66.033 1.00 37.15 B N
+ATOM 1319 CA LEU B 168 65.874 10.500 66.431 1.00 38.04 B C
+ATOM 1320 C LEU B 168 66.904 11.582 66.134 1.00 35.77 B C
+ATOM 1321 O LEU B 168 66.594 12.623 65.555 1.00 30.20 B O
+ATOM 1322 CB LEU B 168 65.508 10.533 67.919 1.00 38.58 B C
+ATOM 1323 CG LEU B 168 64.292 9.693 68.333 1.00 39.08 B C
+ATOM 1324 CD1 LEU B 168 64.315 9.391 69.825 1.00 34.89 B C
+ATOM 1325 CD2 LEU B 168 63.008 10.414 67.945 1.00 38.01 B C
+ATOM 1326 N ILE B 169 68.174 11.342 66.395 1.00 37.89 B N
+ATOM 1327 CA ILE B 169 69.275 12.265 66.128 1.00 44.31 B C
+ATOM 1328 C ILE B 169 69.734 12.268 64.688 1.00 45.59 B C
+ATOM 1329 O ILE B 169 70.243 13.264 64.134 1.00 47.05 B O
+ATOM 1330 CB ILE B 169 70.382 11.997 67.179 1.00 48.19 B C
+ATOM 1331 CG1 ILE B 169 69.800 12.391 68.559 1.00 50.07 B C
+ATOM 1332 CG2 ILE B 169 71.681 12.736 66.918 1.00 43.01 B C
+ATOM 1333 CD1 ILE B 169 70.632 12.005 69.749 1.00 53.82 B C
+ATOM 1334 N GLY B 170 69.513 11.216 63.894 1.00 43.07 B N
+ATOM 1335 CA GLY B 170 69.886 11.221 62.483 1.00 36.80 B C
+ATOM 1336 C GLY B 170 71.355 10.820 62.339 1.00 40.25 B C
+ATOM 1337 O GLY B 170 72.056 11.285 61.435 1.00 40.71 B O
+ATOM 1338 N ASP B 171 71.853 9.967 63.233 1.00 37.94 B N
+ATOM 1339 CA ASP B 171 73.251 9.566 63.176 1.00 40.12 B C
+ATOM 1340 C ASP B 171 73.375 8.075 63.380 1.00 39.29 B C
+ATOM 1341 O ASP B 171 73.458 7.614 64.513 1.00 38.95 B O
+ATOM 1342 CB ASP B 171 74.056 10.342 64.222 1.00 39.81 B C
+ATOM 1343 CG ASP B 171 75.552 10.130 64.205 1.00 41.15 B C
+ATOM 1344 OD1 ASP B 171 76.094 9.324 63.409 1.00 41.22 B O
+ATOM 1345 OD2 ASP B 171 76.248 10.779 65.038 1.00 40.72 B O
+ATOM 1346 N PRO B 172 73.785 7.348 62.326 1.00 42.71 B N
+ATOM 1347 CA PRO B 172 74.030 5.922 62.389 1.00 43.74 B C
+ATOM 1348 C PRO B 172 75.310 5.491 63.066 1.00 43.31 B C
+ATOM 1349 O PRO B 172 75.406 4.299 63.406 1.00 43.89 B O
+ATOM 1350 CB PRO B 172 73.992 5.439 60.938 1.00 43.39 B C
+ATOM 1351 CG PRO B 172 74.381 6.628 60.136 1.00 44.39 B C
+ATOM 1352 CD PRO B 172 73.845 7.826 60.920 1.00 43.79 B C
+ATOM 1353 N ASN B 173 76.274 6.354 63.338 1.00 41.79 B N
+ATOM 1354 CA ASN B 173 77.471 6.094 64.090 1.00 41.73 B C
+ATOM 1355 C ASN B 173 77.433 6.545 65.557 1.00 41.13 B C
+ATOM 1356 O ASN B 173 78.474 6.525 66.245 1.00 39.33 B O
+ATOM 1357 CB ASN B 173 78.683 6.734 63.390 1.00 44.16 B C
+ATOM 1358 CG ASN B 173 78.959 6.174 62.007 1.00 47.95 B C
+ATOM 1359 OD1 ASN B 173 79.141 4.968 61.804 1.00 50.78 B O
+ATOM 1360 ND2 ASN B 173 78.986 7.051 61.010 1.00 38.13 B N
+ATOM 1361 N LEU B 174 76.298 6.911 66.119 1.00 36.86 B N
+ATOM 1362 CA LEU B 174 76.151 7.238 67.536 1.00 36.57 B C
+ATOM 1363 C LEU B 174 76.400 5.988 68.393 1.00 34.06 B C
+ATOM 1364 O LEU B 174 76.066 4.881 67.959 1.00 33.36 B O
+ATOM 1365 CB LEU B 174 74.723 7.748 67.809 1.00 30.15 B C
+ATOM 1366 CG LEU B 174 74.500 8.495 69.109 1.00 36.30 B C
+ATOM 1367 CD1 LEU B 174 74.987 9.949 69.003 1.00 39.66 B C
+ATOM 1368 CD2 LEU B 174 73.058 8.484 69.558 1.00 33.49 B C
+ATOM 1369 N GLU B 175 77.115 6.115 69.496 1.00 33.55 B N
+ATOM 1370 CA GLU B 175 77.436 5.056 70.424 1.00 40.24 B C
+ATOM 1371 C GLU B 175 77.190 5.448 71.907 1.00 39.61 B C
+ATOM 1372 O GLU B 175 77.350 6.611 72.282 1.00 33.70 B O
+ATOM 1373 CB GLU B 175 78.912 4.655 70.391 1.00 45.08 B C
+ATOM 1374 CG GLU B 175 79.561 4.125 69.157 1.00 52.56 B C
+ATOM 1375 CD GLU B 175 79.106 2.763 68.676 1.00 56.61 B C
+ATOM 1376 OE1 GLU B 175 78.363 2.072 69.406 1.00 55.50 B O
+ATOM 1377 OE2 GLU B 175 79.522 2.390 67.547 1.00 57.51 B O
+ATOM 1378 N PHE B 176 76.970 4.434 72.760 1.00 35.75 B N
+ATOM 1379 CA PHE B 176 76.912 4.706 74.197 1.00 38.94 B C
+ATOM 1380 C PHE B 176 78.328 4.596 74.757 1.00 37.38 B C
+ATOM 1381 O PHE B 176 78.968 3.561 74.595 1.00 37.14 B O
+ATOM 1382 CB PHE B 176 75.938 3.848 74.979 1.00 36.42 B C
+ATOM 1383 CG PHE B 176 74.467 3.935 74.729 1.00 31.18 B C
+ATOM 1384 CD1 PHE B 176 73.847 5.097 74.305 1.00 35.60 B C
+ATOM 1385 CD2 PHE B 176 73.666 2.804 74.874 1.00 31.36 B C
+ATOM 1386 CE1 PHE B 176 72.496 5.158 74.051 1.00 32.87 B C
+ATOM 1387 CE2 PHE B 176 72.309 2.850 74.643 1.00 29.59 B C
+ATOM 1388 CZ PHE B 176 71.715 4.035 74.233 1.00 32.30 B C
+ATOM 1389 N VAL B 177 78.828 5.594 75.480 1.00 38.62 B N
+ATOM 1390 CA VAL B 177 80.206 5.500 75.963 1.00 44.48 B C
+ATOM 1391 C VAL B 177 80.373 4.819 77.313 1.00 46.35 B C
+ATOM 1392 O VAL B 177 81.531 4.597 77.700 1.00 49.03 B O
+ATOM 1393 CB VAL B 177 80.952 6.849 76.008 1.00 44.08 B C
+ATOM 1394 CG1 VAL B 177 81.101 7.402 74.598 1.00 44.49 B C
+ATOM 1395 CG2 VAL B 177 80.221 7.822 76.916 1.00 42.17 B C
+ATOM 1396 N ALA B 178 79.322 4.530 78.045 1.00 43.69 B N
+ATOM 1397 CA ALA B 178 79.375 3.824 79.318 1.00 43.32 B C
+ATOM 1398 C ALA B 178 77.952 3.320 79.581 1.00 42.16 B C
+ATOM 1399 O ALA B 178 77.041 4.075 79.225 1.00 46.67 B O
+ATOM 1400 CB ALA B 178 79.811 4.731 80.450 1.00 41.86 B C
+ATOM 1401 N MET B 179 77.789 2.195 80.201 1.00 38.47 B N
+ATOM 1402 CA MET B 179 76.484 1.600 80.507 1.00 40.74 B C
+ATOM 1403 C MET B 179 75.897 2.156 81.796 1.00 41.37 B C
+ATOM 1404 O MET B 179 76.590 2.466 82.764 1.00 36.27 B O
+ATOM 1405 CB MET B 179 76.745 0.094 80.591 1.00 48.24 B C
+ATOM 1406 CG MET B 179 75.634 -0.873 80.340 1.00 58.21 B C
+ATOM 1407 SD MET B 179 74.865 -0.767 78.701 1.00 64.20 B S
+ATOM 1408 CE MET B 179 73.370 -1.711 79.046 1.00 64.38 B C
+ATOM 1409 N PRO B 180 74.561 2.307 81.850 1.00 41.44 B N
+ATOM 1410 CA PRO B 180 73.873 2.761 83.057 1.00 41.27 B C
+ATOM 1411 C PRO B 180 73.882 1.698 84.159 1.00 40.17 B C
+ATOM 1412 O PRO B 180 73.936 0.498 83.833 1.00 41.82 B O
+ATOM 1413 CB PRO B 180 72.456 3.046 82.584 1.00 38.84 B C
+ATOM 1414 CG PRO B 180 72.234 2.347 81.305 1.00 42.28 B C
+ATOM 1415 CD PRO B 180 73.597 1.917 80.795 1.00 42.53 B C
+ATOM 1416 N ALA B 181 73.876 2.059 85.438 1.00 35.00 B N
+ATOM 1417 CA ALA B 181 73.846 1.049 86.513 1.00 37.26 B C
+ATOM 1418 C ALA B 181 72.567 0.209 86.455 1.00 35.42 B C
+ATOM 1419 O ALA B 181 71.461 0.761 86.526 1.00 34.73 B O
+ATOM 1420 CB ALA B 181 73.907 1.769 87.862 1.00 33.86 B C
+ATOM 1421 N LEU B 182 72.684 -1.111 86.318 1.00 31.53 B N
+ATOM 1422 CA LEU B 182 71.551 -1.999 86.210 1.00 30.99 B C
+ATOM 1423 C LEU B 182 71.382 -2.960 87.386 1.00 34.76 B C
+ATOM 1424 O LEU B 182 72.305 -3.331 88.094 1.00 27.26 B O
+ATOM 1425 CB LEU B 182 71.590 -2.825 84.917 1.00 30.12 B C
+ATOM 1426 CG LEU B 182 71.717 -2.068 83.589 1.00 30.97 B C
+ATOM 1427 CD1 LEU B 182 71.938 -2.995 82.414 1.00 25.13 B C
+ATOM 1428 CD2 LEU B 182 70.537 -1.131 83.380 1.00 29.23 B C
+ATOM 1429 N ALA B 183 70.109 -3.320 87.646 1.00 36.76 B N
+ATOM 1430 CA ALA B 183 69.761 -4.324 88.637 1.00 36.06 B C
+ATOM 1431 C ALA B 183 70.387 -5.678 88.286 1.00 33.99 B C
+ATOM 1432 O ALA B 183 70.386 -6.192 87.182 1.00 28.47 B O
+ATOM 1433 CB ALA B 183 68.247 -4.427 88.748 1.00 31.05 B C
+ATOM 1434 N PRO B 184 71.127 -6.233 89.263 1.00 35.72 B N
+ATOM 1435 CA PRO B 184 71.808 -7.506 89.063 1.00 34.11 B C
+ATOM 1436 C PRO B 184 70.864 -8.590 88.577 1.00 33.85 B C
+ATOM 1437 O PRO B 184 69.753 -8.787 89.053 1.00 32.99 B O
+ATOM 1438 CB PRO B 184 72.461 -7.812 90.388 1.00 32.51 B C
+ATOM 1439 CG PRO B 184 72.404 -6.580 91.218 1.00 37.56 B C
+ATOM 1440 CD PRO B 184 71.266 -5.732 90.657 1.00 34.82 B C
+ATOM 1441 N PRO B 185 71.346 -9.402 87.625 1.00 34.31 B N
+ATOM 1442 CA PRO B 185 70.573 -10.463 87.032 1.00 37.21 B C
+ATOM 1443 C PRO B 185 69.910 -11.377 88.054 1.00 40.50 B C
+ATOM 1444 O PRO B 185 70.538 -11.778 89.034 1.00 42.94 B O
+ATOM 1445 CB PRO B 185 71.551 -11.241 86.165 1.00 34.68 B C
+ATOM 1446 CG PRO B 185 72.733 -10.388 85.945 1.00 34.33 B C
+ATOM 1447 CD PRO B 185 72.702 -9.317 87.021 1.00 34.77 B C
+ATOM 1448 N GLU B 186 68.664 -11.755 87.788 1.00 41.65 B N
+ATOM 1449 CA GLU B 186 67.866 -12.639 88.622 1.00 41.69 B C
+ATOM 1450 C GLU B 186 67.776 -14.053 88.059 1.00 40.24 B C
+ATOM 1451 O GLU B 186 67.327 -14.996 88.715 1.00 42.84 B O
+ATOM 1452 CB GLU B 186 66.452 -12.056 88.793 1.00 41.70 B C
+ATOM 1453 CG GLU B 186 66.480 -10.860 89.748 1.00 51.04 B C
+ATOM 1454 CD GLU B 186 65.163 -10.117 89.766 1.00 51.23 B C
+ATOM 1455 OE1 GLU B 186 64.123 -10.802 89.794 1.00 57.83 B O
+ATOM 1456 OE2 GLU B 186 65.201 -8.874 89.735 1.00 54.34 B O
+ATOM 1457 N VAL B 187 68.226 -14.209 86.830 1.00 39.94 B N
+ATOM 1458 CA VAL B 187 68.279 -15.512 86.164 1.00 40.31 B C
+ATOM 1459 C VAL B 187 69.493 -15.498 85.255 1.00 39.69 B C
+ATOM 1460 O VAL B 187 70.017 -14.410 84.979 1.00 36.64 B O
+ATOM 1461 CB VAL B 187 66.975 -15.792 85.408 1.00 43.91 B C
+ATOM 1462 CG1 VAL B 187 66.786 -14.976 84.147 1.00 39.78 B C
+ATOM 1463 CG2 VAL B 187 66.804 -17.264 85.102 1.00 47.15 B C
+ATOM 1464 N VAL B 188 70.001 -16.650 84.891 1.00 42.74 B N
+ATOM 1465 CA VAL B 188 71.124 -16.759 83.954 1.00 44.34 B C
+ATOM 1466 C VAL B 188 70.573 -16.983 82.542 1.00 43.57 B C
+ATOM 1467 O VAL B 188 69.653 -17.796 82.403 1.00 42.06 B O
+ATOM 1468 CB VAL B 188 71.991 -17.978 84.327 1.00 53.11 B C
+ATOM 1469 CG1 VAL B 188 73.234 -18.081 83.451 1.00 51.55 B C
+ATOM 1470 CG2 VAL B 188 72.366 -17.962 85.802 1.00 48.64 B C
+ATOM 1471 N MET B 189 70.991 -16.213 81.546 1.00 46.36 B N
+ATOM 1472 CA MET B 189 70.555 -16.429 80.151 1.00 44.72 B C
+ATOM 1473 C MET B 189 71.440 -17.506 79.525 1.00 42.60 B C
+ATOM 1474 O MET B 189 72.616 -17.232 79.267 1.00 40.00 B O
+ATOM 1475 CB MET B 189 70.725 -15.129 79.338 1.00 43.91 B C
+ATOM 1476 CG MET B 189 70.344 -15.270 77.864 1.00 41.33 B C
+ATOM 1477 SD MET B 189 68.597 -15.592 77.652 1.00 35.94 B S
+ATOM 1478 CE MET B 189 68.474 -16.575 76.184 1.00 33.97 B C
+ATOM 1479 N ASP B 190 70.944 -18.715 79.349 1.00 45.43 B N
+ATOM 1480 CA ASP B 190 71.766 -19.801 78.801 1.00 46.04 B C
+ATOM 1481 C ASP B 190 72.441 -19.370 77.504 1.00 45.06 B C
+ATOM 1482 O ASP B 190 71.809 -19.050 76.504 1.00 45.40 B O
+ATOM 1483 CB ASP B 190 70.909 -21.044 78.587 1.00 49.58 B C
+ATOM 1484 CG ASP B 190 71.630 -22.311 78.192 1.00 54.56 B C
+ATOM 1485 OD1 ASP B 190 72.663 -22.320 77.489 1.00 59.00 B O
+ATOM 1486 OD2 ASP B 190 71.155 -23.408 78.571 1.00 53.21 B O
+ATOM 1487 N PRO B 191 73.755 -19.643 77.417 1.00 44.68 B N
+ATOM 1488 CA PRO B 191 74.563 -19.314 76.255 1.00 45.66 B C
+ATOM 1489 C PRO B 191 74.365 -20.174 75.027 1.00 44.59 B C
+ATOM 1490 O PRO B 191 74.422 -19.630 73.898 1.00 43.20 B O
+ATOM 1491 CB PRO B 191 75.995 -19.260 76.732 1.00 46.27 B C
+ATOM 1492 CG PRO B 191 76.043 -19.818 78.113 1.00 47.95 B C
+ATOM 1493 CD PRO B 191 74.617 -20.042 78.559 1.00 46.71 B C
+ATOM 1494 N ALA B 192 73.900 -21.414 75.139 1.00 44.43 B N
+ATOM 1495 CA ALA B 192 73.438 -22.201 74.011 1.00 44.27 B C
+ATOM 1496 C ALA B 192 72.134 -21.708 73.393 1.00 42.58 B C
+ATOM 1497 O ALA B 192 72.024 -21.662 72.161 1.00 37.18 B O
+ATOM 1498 CB ALA B 192 73.301 -23.675 74.368 1.00 50.52 B C
+ATOM 1499 N LEU B 193 71.155 -21.272 74.202 1.00 42.65 B N
+ATOM 1500 CA LEU B 193 69.932 -20.662 73.705 1.00 40.60 B C
+ATOM 1501 C LEU B 193 70.203 -19.309 73.041 1.00 38.42 B C
+ATOM 1502 O LEU B 193 69.664 -19.063 71.953 1.00 39.48 B O
+ATOM 1503 CB LEU B 193 68.861 -20.456 74.769 1.00 43.12 B C
+ATOM 1504 CG LEU B 193 67.970 -21.594 75.228 1.00 44.64 B C
+ATOM 1505 CD1 LEU B 193 66.973 -21.108 76.283 1.00 44.54 B C
+ATOM 1506 CD2 LEU B 193 67.224 -22.275 74.099 1.00 40.77 B C
+ATOM 1507 N ALA B 194 71.087 -18.445 73.528 1.00 36.90 B N
+ATOM 1508 CA ALA B 194 71.398 -17.200 72.826 1.00 39.44 B C
+ATOM 1509 C ALA B 194 72.063 -17.409 71.479 1.00 36.60 B C
+ATOM 1510 O ALA B 194 71.663 -16.758 70.511 1.00 36.28 B O
+ATOM 1511 CB ALA B 194 72.215 -16.226 73.653 1.00 33.57 B C
+ATOM 1512 N ALA B 195 73.013 -18.339 71.341 1.00 39.37 B N
+ATOM 1513 CA ALA B 195 73.646 -18.684 70.080 1.00 38.81 B C
+ATOM 1514 C ALA B 195 72.670 -19.241 69.040 1.00 36.84 B C
+ATOM 1515 O ALA B 195 72.680 -18.762 67.905 1.00 38.22 B O
+ATOM 1516 CB ALA B 195 74.792 -19.670 70.251 1.00 36.28 B C
+ATOM 1517 N GLN B 196 71.726 -20.080 69.408 1.00 35.45 B N
+ATOM 1518 CA GLN B 196 70.674 -20.583 68.567 1.00 39.10 B C
+ATOM 1519 C GLN B 196 69.668 -19.553 68.111 1.00 38.43 B C
+ATOM 1520 O GLN B 196 69.330 -19.446 66.917 1.00 34.53 B O
+ATOM 1521 CB GLN B 196 70.031 -21.773 69.291 1.00 49.80 B C
+ATOM 1522 CG GLN B 196 69.049 -22.538 68.398 1.00 65.85 B C
+ATOM 1523 CD GLN B 196 67.635 -22.425 68.943 1.00 72.65 B C
+ATOM 1524 OE1 GLN B 196 66.708 -21.997 68.255 1.00 77.69 B O
+ATOM 1525 NE2 GLN B 196 67.501 -22.808 70.214 1.00 75.87 B N
+ATOM 1526 N TYR B 197 69.256 -18.606 68.952 1.00 39.20 B N
+ATOM 1527 CA TYR B 197 68.296 -17.570 68.624 1.00 39.17 B C
+ATOM 1528 C TYR B 197 68.843 -16.459 67.732 1.00 38.24 B C
+ATOM 1529 O TYR B 197 68.093 -15.941 66.898 1.00 36.22 B O
+ATOM 1530 CB TYR B 197 67.693 -16.908 69.844 1.00 41.58 B C
+ATOM 1531 CG TYR B 197 66.933 -17.714 70.846 1.00 45.19 B C
+ATOM 1532 CD1 TYR B 197 66.204 -18.849 70.527 1.00 48.90 B C
+ATOM 1533 CD2 TYR B 197 66.902 -17.254 72.171 1.00 47.71 B C
+ATOM 1534 CE1 TYR B 197 65.489 -19.542 71.487 1.00 50.69 B C
+ATOM 1535 CE2 TYR B 197 66.171 -17.934 73.126 1.00 50.63 B C
+ATOM 1536 CZ TYR B 197 65.489 -19.076 72.786 1.00 52.79 B C
+ATOM 1537 OH TYR B 197 64.787 -19.756 73.754 1.00 59.39 B O
+ATOM 1538 N GLU B 198 70.123 -16.155 67.844 1.00 37.18 B N
+ATOM 1539 CA GLU B 198 70.890 -15.300 66.964 1.00 38.96 B C
+ATOM 1540 C GLU B 198 70.995 -15.874 65.560 1.00 39.18 B C
+ATOM 1541 O GLU B 198 70.773 -15.156 64.574 1.00 41.82 B O
+ATOM 1542 CB GLU B 198 72.272 -15.044 67.596 1.00 45.05 B C
+ATOM 1543 CG GLU B 198 72.210 -13.980 68.674 1.00 49.80 B C
+ATOM 1544 CD GLU B 198 73.196 -14.072 69.800 1.00 55.16 B C
+ATOM 1545 OE1 GLU B 198 74.305 -14.620 69.582 1.00 58.65 B O
+ATOM 1546 OE2 GLU B 198 72.886 -13.568 70.923 1.00 49.71 B O
+ATOM 1547 N HIS B 199 71.199 -17.166 65.404 1.00 36.11 B N
+ATOM 1548 CA HIS B 199 71.126 -17.919 64.183 1.00 38.51 B C
+ATOM 1549 C HIS B 199 69.732 -17.975 63.576 1.00 39.78 B C
+ATOM 1550 O HIS B 199 69.625 -17.730 62.356 1.00 39.86 B O
+ATOM 1551 CB HIS B 199 71.695 -19.330 64.446 1.00 39.79 B C
+ATOM 1552 CG HIS B 199 71.502 -20.253 63.294 1.00 42.11 B C
+ATOM 1553 ND1 HIS B 199 72.182 -20.068 62.110 1.00 46.10 B N
+ATOM 1554 CD2 HIS B 199 70.661 -21.291 63.101 1.00 45.21 B C
+ATOM 1555 CE1 HIS B 199 71.816 -20.999 61.252 1.00 46.78 B C
+ATOM 1556 NE2 HIS B 199 70.888 -21.734 61.819 1.00 46.10 B N
+ATOM 1557 N ASP B 200 68.647 -18.169 64.322 1.00 39.35 B N
+ATOM 1558 CA ASP B 200 67.284 -18.128 63.809 1.00 42.08 B C
+ATOM 1559 C ASP B 200 66.933 -16.796 63.143 1.00 41.21 B C
+ATOM 1560 O ASP B 200 66.388 -16.739 62.031 1.00 37.14 B O
+ATOM 1561 CB ASP B 200 66.222 -18.444 64.874 1.00 43.22 B C
+ATOM 1562 CG ASP B 200 66.283 -19.823 65.483 1.00 48.49 B C
+ATOM 1563 OD1 ASP B 200 66.846 -20.760 64.860 1.00 45.53 B O
+ATOM 1564 OD2 ASP B 200 65.759 -20.023 66.620 1.00 46.72 B O
+ATOM 1565 N LEU B 201 67.229 -15.672 63.794 1.00 43.48 B N
+ATOM 1566 CA LEU B 201 67.044 -14.331 63.302 1.00 47.65 B C
+ATOM 1567 C LEU B 201 67.818 -14.023 62.025 1.00 51.99 B C
+ATOM 1568 O LEU B 201 67.235 -13.383 61.144 1.00 54.16 B O
+ATOM 1569 CB LEU B 201 67.381 -13.293 64.373 1.00 44.69 B C
+ATOM 1570 CG LEU B 201 66.341 -13.037 65.458 1.00 43.28 B C
+ATOM 1571 CD1 LEU B 201 66.896 -12.025 66.463 1.00 42.05 B C
+ATOM 1572 CD2 LEU B 201 65.010 -12.538 64.901 1.00 40.89 B C
+ATOM 1573 N GLU B 202 69.070 -14.433 61.873 1.00 53.04 B N
+ATOM 1574 CA GLU B 202 69.839 -14.305 60.649 1.00 55.78 B C
+ATOM 1575 C GLU B 202 69.248 -15.120 59.506 1.00 56.72 B C
+ATOM 1576 O GLU B 202 68.908 -14.574 58.453 1.00 55.01 B O
+ATOM 1577 CB GLU B 202 71.299 -14.717 60.871 1.00 60.84 B C
+ATOM 1578 CG GLU B 202 72.261 -14.286 59.768 1.00 60.69 B C
+ATOM 1579 N VAL B 203 68.923 -16.392 59.725 1.00 59.81 B N
+ATOM 1580 CA VAL B 203 68.204 -17.231 58.762 1.00 59.33 B C
+ATOM 1581 C VAL B 203 66.944 -16.547 58.264 1.00 61.19 B C
+ATOM 1582 O VAL B 203 66.829 -16.257 57.070 1.00 62.17 B O
+ATOM 1583 CB VAL B 203 67.925 -18.610 59.372 1.00 58.21 B C
+ATOM 1584 CG1 VAL B 203 66.865 -19.418 58.651 1.00 60.27 B C
+ATOM 1585 CG2 VAL B 203 69.234 -19.403 59.392 1.00 61.08 B C
+ATOM 1586 N ALA B 204 66.007 -16.168 59.132 1.00 61.58 B N
+ATOM 1587 CA ALA B 204 64.798 -15.468 58.796 1.00 60.09 B C
+ATOM 1588 C ALA B 204 64.980 -14.155 58.068 1.00 64.65 B C
+ATOM 1589 O ALA B 204 64.108 -13.799 57.254 1.00 66.69 B O
+ATOM 1590 CB ALA B 204 63.968 -15.231 60.058 1.00 58.36 B C
+ATOM 1591 N GLN B 205 65.921 -13.281 58.412 1.00 68.77 B N
+ATOM 1592 CA GLN B 205 66.107 -12.010 57.754 1.00 74.04 B C
+ATOM 1593 C GLN B 205 67.283 -11.931 56.795 1.00 76.99 B C
+ATOM 1594 O GLN B 205 67.821 -10.843 56.546 1.00 77.16 B O
+ATOM 1595 CB GLN B 205 66.117 -10.840 58.736 1.00 79.47 B C
+ATOM 1596 CG GLN B 205 65.039 -10.783 59.787 1.00 85.37 B C
+ATOM 1597 CD GLN B 205 63.612 -10.824 59.301 1.00 89.43 B C
+ATOM 1598 OE1 GLN B 205 63.295 -10.655 58.124 1.00 92.65 B O
+ATOM 1599 NE2 GLN B 205 62.669 -11.077 60.213 1.00 91.63 B N
+ATOM 1600 N THR B 206 67.713 -13.038 56.200 1.00 79.40 B N
+ATOM 1601 CA THR B 206 68.715 -13.003 55.140 1.00 82.24 B C
+ATOM 1602 C THR B 206 68.143 -13.819 53.969 1.00 84.81 B C
+ATOM 1603 O THR B 206 67.655 -13.253 52.981 1.00 86.51 B O
+ATOM 1604 CB THR B 206 70.149 -13.284 55.491 1.00 84.31 B C
+ATOM 1605 OG1 THR B 206 70.991 -12.784 54.406 1.00 87.21 B O
+ATOM 1606 CG2 THR B 206 70.563 -14.719 55.755 1.00 82.51 B C
+ATOM 1607 N THR B 207 67.876 -15.074 54.218 1.00 85.85 B N
+ATOM 1608 CA THR B 207 67.195 -16.069 53.434 1.00 86.61 B C
+ATOM 1609 C THR B 207 65.689 -15.812 53.469 1.00 87.32 B C
+ATOM 1610 O THR B 207 65.225 -14.671 53.428 1.00 88.16 B O
+ATOM 1611 CB THR B 207 67.542 -17.446 54.056 1.00 88.54 B C
+ATOM 1612 OG1 THR B 207 68.881 -17.786 53.625 1.00 91.10 B O
+ATOM 1613 CG2 THR B 207 66.602 -18.578 53.720 1.00 88.10 B C
+TER 1614 THR B 207
+HETATM 3331 PB GDP B 220 53.498 -6.202 83.137 1.00 26.65 B P
+HETATM 3332 O1B GDP B 220 53.955 -4.845 83.581 1.00 27.48 B O
+HETATM 3333 O2B GDP B 220 52.146 -6.476 83.687 1.00 28.22 B O
+HETATM 3334 O3B GDP B 220 53.416 -6.197 81.684 1.00 26.10 B O
+HETATM 3335 O3A GDP B 220 54.583 -7.265 83.744 1.00 28.30 B O
+HETATM 3336 PA GDP B 220 55.273 -7.522 85.136 1.00 29.37 B P
+HETATM 3337 O1A GDP B 220 56.557 -6.764 85.131 1.00 31.30 B O
+HETATM 3338 O2A GDP B 220 54.298 -7.130 86.179 1.00 29.03 B O
+HETATM 3339 O5* GDP B 220 55.583 -9.076 85.077 1.00 31.03 B O
+HETATM 3340 C5* GDP B 220 54.558 -10.067 84.917 1.00 29.44 B C
+HETATM 3341 C4* GDP B 220 55.131 -11.460 85.221 1.00 29.22 B C
+HETATM 3342 O4* GDP B 220 56.089 -11.807 84.176 1.00 30.66 B O
+HETATM 3343 C3* GDP B 220 55.896 -11.542 86.531 1.00 32.66 B C
+HETATM 3344 O3* GDP B 220 55.638 -12.731 87.257 1.00 33.16 B O
+HETATM 3345 C2* GDP B 220 57.356 -11.478 86.088 1.00 36.23 B C
+HETATM 3346 O2* GDP B 220 58.182 -11.926 87.141 1.00 31.68 B O
+HETATM 3347 C1* GDP B 220 57.308 -12.296 84.738 1.00 33.30 B C
+HETATM 3348 N9 GDP B 220 58.444 -11.951 83.853 1.00 38.31 B N
+HETATM 3349 C8 GDP B 220 58.596 -10.727 83.212 1.00 39.20 B C
+HETATM 3350 N7 GDP B 220 59.702 -10.614 82.521 1.00 36.82 B N
+HETATM 3351 C5 GDP B 220 60.346 -11.819 82.694 1.00 34.66 B C
+HETATM 3352 C6 GDP B 220 61.574 -12.252 82.132 1.00 33.57 B C
+HETATM 3353 O6 GDP B 220 62.487 -11.591 81.633 1.00 32.22 B O
+HETATM 3354 N1 GDP B 220 61.871 -13.553 82.559 1.00 34.64 B N
+HETATM 3355 C2 GDP B 220 61.070 -14.305 83.402 1.00 38.25 B C
+HETATM 3356 N2 GDP B 220 61.566 -15.513 83.668 1.00 38.78 B N
+HETATM 3357 N3 GDP B 220 59.928 -13.891 83.907 1.00 37.51 B N
+HETATM 3358 C4 GDP B 220 59.587 -12.640 83.515 1.00 36.81 B C
+END
diff --git a/examples/rigid_body_docking/1a2k_r_u.pdb b/examples/rigid_body_docking/1a2k_r_u.pdb
new file mode 100644
index 000000000..1ada32470
--- /dev/null
+++ b/examples/rigid_body_docking/1a2k_r_u.pdb
@@ -0,0 +1,1982 @@
+ATOM 1 N GLY A 2 25.503 1.260 58.635 1.00 44.06 A N
+ATOM 2 CA GLY A 2 25.630 2.325 57.666 1.00 38.61 A C
+ATOM 3 C GLY A 2 26.653 3.346 58.106 1.00 51.20 A C
+ATOM 4 O GLY A 2 26.838 4.422 57.516 1.00 51.80 A O
+ATOM 5 N ASP A 3 27.297 2.929 59.188 1.00 50.00 A N
+ATOM 6 CA ASP A 3 28.334 3.616 59.916 1.00 45.09 A C
+ATOM 7 C ASP A 3 28.016 3.815 61.396 1.00 38.39 A C
+ATOM 8 O ASP A 3 28.152 2.871 62.162 1.00 40.71 A O
+ATOM 9 CB ASP A 3 29.117 4.716 59.162 1.00 49.59 A C
+ATOM 10 CG ASP A 3 30.330 4.188 58.419 1.00 72.86 A C
+ATOM 11 OD1 ASP A 3 30.223 2.905 58.126 1.00 84.79 A O
+ATOM 12 OD2 ASP A 3 31.314 4.864 58.128 1.00 70.57 A O
+ATOM 13 N LYS A 4 27.574 5.006 61.802 1.00 27.70 A N
+ATOM 14 CA LYS A 4 27.267 5.296 63.204 1.00 19.74 A C
+ATOM 15 C LYS A 4 25.812 5.090 63.637 1.00 25.29 A C
+ATOM 16 O LYS A 4 24.857 5.638 63.079 1.00 25.47 A O
+ATOM 17 CB LYS A 4 27.733 6.697 63.544 1.00 25.80 A C
+ATOM 18 CG LYS A 4 29.061 6.704 64.282 1.00 71.46 A C
+ATOM 19 CD LYS A 4 29.757 8.056 64.270 1.00 73.48 A C
+ATOM 20 CE LYS A 4 31.282 7.939 64.267 1.00100.00 A C
+ATOM 21 NZ LYS A 4 31.986 9.235 64.250 1.00100.00 A N
+ATOM 22 N PRO A 5 25.621 4.293 64.676 1.00 16.98 A N
+ATOM 23 CA PRO A 5 24.284 4.060 65.142 1.00 12.86 A C
+ATOM 24 C PRO A 5 23.661 5.363 65.587 1.00 15.40 A C
+ATOM 25 O PRO A 5 24.309 6.308 66.034 1.00 12.18 A O
+ATOM 26 CB PRO A 5 24.371 3.055 66.301 1.00 16.65 A C
+ATOM 27 CG PRO A 5 25.818 2.600 66.351 1.00 19.31 A C
+ATOM 28 CD PRO A 5 26.619 3.594 65.513 1.00 15.42 A C
+ATOM 29 N ILE A 6 22.364 5.401 65.460 1.00 18.90 A N
+ATOM 30 CA ILE A 6 21.623 6.581 65.812 1.00 19.81 A C
+ATOM 31 C ILE A 6 21.830 7.094 67.247 1.00 22.63 A C
+ATOM 32 O ILE A 6 21.995 8.304 67.466 1.00 21.33 A O
+ATOM 33 CB ILE A 6 20.190 6.358 65.423 1.00 26.39 A C
+ATOM 34 CG1 ILE A 6 19.441 7.665 65.535 1.00 32.48 A C
+ATOM 35 CG2 ILE A 6 19.592 5.261 66.302 1.00 28.17 A C
+ATOM 36 CD1 ILE A 6 18.162 7.521 66.343 1.00 63.50 A C
+ATOM 37 N TRP A 7 21.863 6.177 68.214 1.00 16.65 A N
+ATOM 38 CA TRP A 7 22.073 6.537 69.612 1.00 17.09 A C
+ATOM 39 C TRP A 7 23.407 7.208 69.845 1.00 18.39 A C
+ATOM 40 O TRP A 7 23.557 8.088 70.691 1.00 25.32 A O
+ATOM 41 CB TRP A 7 21.856 5.366 70.581 1.00 17.65 A C
+ATOM 42 CG TRP A 7 22.659 4.178 70.209 1.00 17.21 A C
+ATOM 43 CD1 TRP A 7 23.920 3.930 70.602 1.00 18.05 A C
+ATOM 44 CD2 TRP A 7 22.256 3.070 69.393 1.00 17.42 A C
+ATOM 45 NE1 TRP A 7 24.346 2.745 70.069 1.00 14.86 A N
+ATOM 46 CE2 TRP A 7 23.337 2.188 69.340 1.00 16.21 A C
+ATOM 47 CE3 TRP A 7 21.084 2.729 68.724 1.00 18.66 A C
+ATOM 48 CZ2 TRP A 7 23.276 0.986 68.628 1.00 17.77 A C
+ATOM 49 CZ3 TRP A 7 21.019 1.539 68.021 1.00 18.70 A C
+ATOM 50 CH2 TRP A 7 22.107 0.670 67.980 1.00 18.64 A C
+ATOM 51 N GLU A 8 24.379 6.804 69.054 1.00 15.98 A N
+ATOM 52 CA GLU A 8 25.680 7.419 69.118 1.00 15.23 A C
+ATOM 53 C GLU A 8 25.527 8.846 68.619 1.00 20.00 A C
+ATOM 54 O GLU A 8 25.955 9.811 69.236 1.00 20.41 A O
+ATOM 55 CB GLU A 8 26.645 6.672 68.198 1.00 16.18 A C
+ATOM 56 CG GLU A 8 27.464 5.626 68.961 1.00 44.71 A C
+ATOM 57 CD GLU A 8 28.430 6.320 69.853 1.00 62.12 A C
+ATOM 58 OE1 GLU A 8 29.258 7.113 69.447 1.00 56.03 A O
+ATOM 59 OE2 GLU A 8 28.230 6.044 71.110 1.00 84.38 A O
+ATOM 60 N GLN A 9 24.886 8.981 67.477 1.00 19.50 A N
+ATOM 61 CA GLN A 9 24.681 10.292 66.906 1.00 21.68 A C
+ATOM 62 C GLN A 9 23.893 11.235 67.816 1.00 21.99 A C
+ATOM 63 O GLN A 9 24.297 12.371 68.090 1.00 22.84 A O
+ATOM 64 CB GLN A 9 23.976 10.190 65.543 1.00 25.14 A C
+ATOM 65 CG GLN A 9 24.525 9.088 64.620 1.00 49.56 A C
+ATOM 66 CD GLN A 9 23.937 9.183 63.216 1.00 77.79 A C
+ATOM 67 OE1 GLN A 9 23.574 10.278 62.757 1.00 57.49 A O
+ATOM 68 NE2 GLN A 9 23.817 8.041 62.527 1.00 42.54 A N
+ATOM 69 N ILE A 10 22.730 10.776 68.256 1.00 10.36 A N
+ATOM 70 CA ILE A 10 21.936 11.608 69.118 1.00 10.63 A C
+ATOM 71 C ILE A 10 22.635 11.870 70.459 1.00 14.34 A C
+ATOM 72 O ILE A 10 22.691 13.003 70.910 1.00 9.52 A O
+ATOM 73 CB ILE A 10 20.556 11.000 69.359 1.00 14.64 A C
+ATOM 74 CG1 ILE A 10 19.798 10.941 68.057 1.00 17.09 A C
+ATOM 75 CG2 ILE A 10 19.779 11.837 70.369 1.00 9.80 A C
+ATOM 76 CD1 ILE A 10 20.236 12.062 67.123 1.00 52.00 A C
+ATOM 77 N GLY A 11 23.171 10.817 71.106 1.00 15.63 A N
+ATOM 78 CA GLY A 11 23.831 10.985 72.388 1.00 12.23 A C
+ATOM 79 C GLY A 11 24.935 12.017 72.304 1.00 17.59 A C
+ATOM 80 O GLY A 11 24.964 12.982 73.054 1.00 18.84 A O
+ATOM 81 N SER A 12 25.836 11.806 71.356 1.00 10.61 A N
+ATOM 82 CA SER A 12 26.945 12.725 71.170 1.00 10.74 A C
+ATOM 83 C SER A 12 26.510 14.142 70.931 1.00 18.28 A C
+ATOM 84 O SER A 12 27.046 15.090 71.490 1.00 20.95 A O
+ATOM 85 CB SER A 12 27.827 12.309 70.015 1.00 14.60 A C
+ATOM 86 OG SER A 12 28.809 11.414 70.487 1.00 57.17 A O
+ATOM 87 N SER A 13 25.541 14.330 70.066 1.00 16.81 A N
+ATOM 88 CA SER A 13 25.188 15.716 69.829 1.00 16.63 A C
+ATOM 89 C SER A 13 24.539 16.359 71.045 1.00 15.85 A C
+ATOM 90 O SER A 13 24.706 17.548 71.319 1.00 22.60 A O
+ATOM 91 CB SER A 13 24.392 15.904 68.544 1.00 18.34 A C
+ATOM 92 OG SER A 13 23.212 15.133 68.605 1.00 54.12 A O
+ATOM 93 N PHE A 14 23.787 15.548 71.774 1.00 13.26 A N
+ATOM 94 CA PHE A 14 23.108 16.019 72.970 1.00 14.31 A C
+ATOM 95 C PHE A 14 24.115 16.500 74.007 1.00 18.75 A C
+ATOM 96 O PHE A 14 24.010 17.598 74.568 1.00 16.51 A O
+ATOM 97 CB PHE A 14 22.278 14.883 73.606 1.00 16.40 A C
+ATOM 98 CG PHE A 14 21.663 15.373 74.895 1.00 19.57 A C
+ATOM 99 CD1 PHE A 14 20.475 16.102 74.893 1.00 22.82 A C
+ATOM 100 CD2 PHE A 14 22.285 15.128 76.119 1.00 15.10 A C
+ATOM 101 CE1 PHE A 14 19.923 16.576 76.085 1.00 26.93 A C
+ATOM 102 CE2 PHE A 14 21.756 15.607 77.316 1.00 16.39 A C
+ATOM 103 CZ PHE A 14 20.564 16.330 77.301 1.00 16.87 A C
+ATOM 104 N ILE A 15 25.094 15.631 74.254 1.00 15.69 A N
+ATOM 105 CA ILE A 15 26.146 15.891 75.233 1.00 18.23 A C
+ATOM 106 C ILE A 15 26.814 17.224 74.901 1.00 20.10 A C
+ATOM 107 O ILE A 15 27.057 18.120 75.729 1.00 18.37 A O
+ATOM 108 CB ILE A 15 27.185 14.757 75.220 1.00 19.73 A C
+ATOM 109 CG1 ILE A 15 26.764 13.544 76.032 1.00 17.95 A C
+ATOM 110 CG2 ILE A 15 28.532 15.255 75.694 1.00 19.65 A C
+ATOM 111 CD1 ILE A 15 25.505 13.814 76.815 1.00 21.58 A C
+ATOM 112 N GLN A 16 27.120 17.356 73.640 1.00 16.27 A N
+ATOM 113 CA GLN A 16 27.792 18.576 73.213 1.00 18.35 A C
+ATOM 114 C GLN A 16 26.902 19.795 73.421 1.00 19.66 A C
+ATOM 115 O GLN A 16 27.303 20.836 73.927 1.00 14.59 A O
+ATOM 116 CB GLN A 16 28.215 18.469 71.747 1.00 19.29 A C
+ATOM 117 CG GLN A 16 29.121 19.595 71.279 1.00 57.12 A C
+ATOM 118 CD GLN A 16 29.505 19.465 69.818 0.00100.00 A C
+ATOM 119 OE1 GLN A 16 29.092 18.525 69.139 0.00100.00 A O
+ATOM 120 NE2 GLN A 16 30.283 20.294 69.131 0.00100.00 A N
+ATOM 121 N HIS A 17 25.651 19.666 73.077 1.00 16.42 A N
+ATOM 122 CA HIS A 17 24.778 20.776 73.264 1.00 12.32 A C
+ATOM 123 C HIS A 17 24.577 21.120 74.743 1.00 13.11 A C
+ATOM 124 O HIS A 17 24.510 22.281 75.152 1.00 13.93 A O
+ATOM 125 CB HIS A 17 23.473 20.419 72.539 1.00 14.86 A C
+ATOM 126 CG HIS A 17 22.478 21.510 72.685 1.00 24.28 A C
+ATOM 127 ND1 HIS A 17 21.325 21.339 73.426 1.00 33.12 A N
+ATOM 128 CD2 HIS A 17 22.504 22.791 72.207 1.00 30.27 A C
+ATOM 129 CE1 HIS A 17 20.674 22.500 73.386 1.00 32.66 A C
+ATOM 130 NE2 HIS A 17 21.356 23.395 72.662 1.00 30.54 A N
+ATOM 131 N TYR A 18 24.438 20.108 75.578 1.00 14.80 A N
+ATOM 132 CA TYR A 18 24.228 20.345 77.002 1.00 14.87 A C
+ATOM 133 C TYR A 18 25.369 21.119 77.671 1.00 19.05 A C
+ATOM 134 O TYR A 18 25.132 22.073 78.406 1.00 12.61 A O
+ATOM 135 CB TYR A 18 23.991 19.010 77.724 1.00 18.37 A C
+ATOM 136 CG TYR A 18 23.927 19.079 79.241 1.00 22.16 A C
+ATOM 137 CD1 TYR A 18 25.080 18.979 80.021 1.00 17.60 A C
+ATOM 138 CD2 TYR A 18 22.698 19.176 79.900 1.00 26.15 A C
+ATOM 139 CE1 TYR A 18 25.025 19.002 81.415 1.00 17.85 A C
+ATOM 140 CE2 TYR A 18 22.623 19.199 81.291 1.00 25.92 A C
+ATOM 141 CZ TYR A 18 23.789 19.113 82.051 1.00 30.08 A C
+ATOM 142 OH TYR A 18 23.707 19.124 83.425 1.00 43.38 A O
+ATOM 143 N TYR A 19 26.625 20.705 77.434 1.00 10.60 A N
+ATOM 144 CA TYR A 19 27.759 21.399 78.030 1.00 8.12 A C
+ATOM 145 C TYR A 19 27.963 22.814 77.550 1.00 15.46 A C
+ATOM 146 O TYR A 19 28.511 23.645 78.272 1.00 14.53 A O
+ATOM 147 CB TYR A 19 29.072 20.594 78.043 1.00 7.73 A C
+ATOM 148 CG TYR A 19 28.976 19.356 78.906 1.00 12.46 A C
+ATOM 149 CD1 TYR A 19 28.753 19.461 80.277 1.00 14.19 A C
+ATOM 150 CD2 TYR A 19 29.032 18.079 78.346 1.00 15.77 A C
+ATOM 151 CE1 TYR A 19 28.612 18.329 81.083 1.00 15.54 A C
+ATOM 152 CE2 TYR A 19 28.920 16.935 79.136 1.00 15.21 A C
+ATOM 153 CZ TYR A 19 28.702 17.062 80.510 1.00 14.61 A C
+ATOM 154 OH TYR A 19 28.558 15.945 81.301 1.00 14.66 A O
+ATOM 155 N GLN A 20 27.567 23.059 76.288 1.00 16.68 A N
+ATOM 156 CA GLN A 20 27.685 24.391 75.702 1.00 15.73 A C
+ATOM 157 C GLN A 20 26.726 25.293 76.368 1.00 13.85 A C
+ATOM 158 O GLN A 20 27.032 26.407 76.761 1.00 15.57 A O
+ATOM 159 CB GLN A 20 27.537 24.345 74.199 1.00 20.86 A C
+ATOM 160 CG GLN A 20 28.842 23.852 73.534 1.00 96.83 A C
+ATOM 161 CD GLN A 20 29.622 22.661 74.175 1.00100.00 A C
+ATOM 162 OE1 GLN A 20 29.676 22.485 75.418 1.00100.00 A O
+ATOM 163 NE2 GLN A 20 30.325 21.888 73.321 1.00100.00 A N
+ATOM 164 N LEU A 21 25.547 24.769 76.541 1.00 12.35 A N
+ATOM 165 CA LEU A 21 24.580 25.545 77.252 1.00 18.82 A C
+ATOM 166 C LEU A 21 25.082 25.751 78.684 1.00 26.72 A C
+ATOM 167 O LEU A 21 25.044 26.848 79.212 1.00 23.12 A O
+ATOM 168 CB LEU A 21 23.251 24.772 77.350 1.00 21.21 A C
+ATOM 169 CG LEU A 21 22.151 25.318 76.469 1.00 30.47 A C
+ATOM 170 CD1 LEU A 21 22.731 25.614 75.097 1.00 35.17 A C
+ATOM 171 CD2 LEU A 21 21.081 24.249 76.337 1.00 26.96 A C
+ATOM 172 N PHE A 22 25.504 24.654 79.332 1.00 27.27 A N
+ATOM 173 CA PHE A 22 25.971 24.652 80.704 1.00 17.94 A C
+ATOM 174 C PHE A 22 27.070 25.682 80.915 1.00 29.50 A C
+ATOM 175 O PHE A 22 27.041 26.468 81.854 1.00 33.51 A O
+ATOM 176 CB PHE A 22 26.430 23.244 81.165 1.00 13.39 A C
+ATOM 177 CG PHE A 22 26.278 23.067 82.664 1.00 13.50 A C
+ATOM 178 CD1 PHE A 22 26.975 23.873 83.567 1.00 15.54 A C
+ATOM 179 CD2 PHE A 22 25.399 22.117 83.185 1.00 16.70 A C
+ATOM 180 CE1 PHE A 22 26.817 23.743 84.948 1.00 14.57 A C
+ATOM 181 CE2 PHE A 22 25.237 21.952 84.559 1.00 16.70 A C
+ATOM 182 CZ PHE A 22 25.941 22.774 85.444 1.00 13.28 A C
+ATOM 183 N ASP A 23 28.048 25.671 80.014 1.00 21.30 A N
+ATOM 184 CA ASP A 23 29.185 26.568 80.085 1.00 16.40 A C
+ATOM 185 C ASP A 23 28.928 28.005 79.658 1.00 24.24 A C
+ATOM 186 O ASP A 23 29.736 28.842 79.963 1.00 23.66 A O
+ATOM 187 CB ASP A 23 30.405 26.002 79.343 1.00 12.72 A C
+ATOM 188 CG ASP A 23 30.833 24.686 79.938 1.00 8.05 A C
+ATOM 189 OD1 ASP A 23 30.315 24.218 80.927 1.00 9.04 A O
+ATOM 190 OD2 ASP A 23 31.848 24.126 79.341 1.00 23.44 A O
+ATOM 191 N ASN A 24 27.832 28.311 78.974 1.00 22.68 A N
+ATOM 192 CA ASN A 24 27.580 29.674 78.554 1.00 20.81 A C
+ATOM 193 C ASN A 24 26.385 30.340 79.215 1.00 35.27 A C
+ATOM 194 O ASN A 24 26.438 31.509 79.543 1.00 45.35 A O
+ATOM 195 CB ASN A 24 27.726 29.890 77.045 1.00 25.28 A C
+ATOM 196 CG ASN A 24 28.984 29.206 76.510 1.00 72.50 A C
+ATOM 197 OD1 ASN A 24 29.878 29.857 75.951 1.00 98.42 A O
+ATOM 198 ND2 ASN A 24 29.089 27.890 76.701 1.00 59.17 A N
+ATOM 199 N ASP A 25 25.313 29.611 79.466 1.00 34.82 A N
+ATOM 200 CA ASP A 25 24.171 30.187 80.160 1.00 35.00 A C
+ATOM 201 C ASP A 25 23.231 29.111 80.667 1.00 31.63 A C
+ATOM 202 O ASP A 25 22.286 28.667 80.000 1.00 30.27 A O
+ATOM 203 CB ASP A 25 23.471 31.350 79.426 1.00 40.42 A C
+ATOM 204 CG ASP A 25 22.223 31.867 80.111 1.00 55.64 A C
+ATOM 205 OD1 ASP A 25 22.133 31.576 81.387 1.00 41.83 A O
+ATOM 206 OD2 ASP A 25 21.377 32.508 79.528 1.00 62.73 A O
+ATOM 207 N ARG A 26 23.533 28.696 81.875 1.00 30.11 A N
+ATOM 208 CA ARG A 26 22.789 27.634 82.516 1.00 34.92 A C
+ATOM 209 C ARG A 26 21.315 27.905 82.733 1.00 46.84 A C
+ATOM 210 O ARG A 26 20.532 27.013 83.063 1.00 47.05 A O
+ATOM 211 CB ARG A 26 23.505 26.987 83.708 1.00 37.43 A C
+ATOM 212 CG ARG A 26 24.359 27.930 84.539 1.00 55.32 A C
+ATOM 213 CD ARG A 26 25.102 27.185 85.637 1.00 45.20 A C
+ATOM 214 NE ARG A 26 25.026 27.859 86.926 1.00 55.71 A N
+ATOM 215 CZ ARG A 26 25.843 28.845 87.244 1.00 58.07 A C
+ATOM 216 NH1 ARG A 26 26.782 29.262 86.393 1.00 37.71 A N
+ATOM 217 NH2 ARG A 26 25.711 29.419 88.430 1.00 53.74 A N
+ATOM 218 N THR A 27 20.924 29.146 82.524 1.00 52.59 A N
+ATOM 219 CA THR A 27 19.530 29.475 82.699 1.00 52.38 A C
+ATOM 220 C THR A 27 18.748 28.922 81.536 1.00 47.81 A C
+ATOM 221 O THR A 27 17.535 28.764 81.606 1.00 56.39 A O
+ATOM 222 CB THR A 27 19.292 30.986 82.827 1.00 67.15 A C
+ATOM 223 OG1 THR A 27 19.329 31.583 81.543 1.00 64.22 A O
+ATOM 224 CG2 THR A 27 20.331 31.593 83.759 1.00 67.77 A C
+ATOM 225 N GLN A 28 19.457 28.631 80.463 1.00 31.52 A N
+ATOM 226 CA GLN A 28 18.801 28.090 79.305 1.00 32.10 A C
+ATOM 227 C GLN A 28 18.634 26.570 79.356 1.00 38.66 A C
+ATOM 228 O GLN A 28 18.019 25.952 78.488 1.00 38.24 A O
+ATOM 229 CB GLN A 28 19.577 28.517 78.067 1.00 33.34 A C
+ATOM 230 CG GLN A 28 19.755 30.038 77.997 1.00 69.61 A C
+ATOM 231 CD GLN A 28 20.522 30.420 76.745 1.00100.00 A C
+ATOM 232 OE1 GLN A 28 20.002 30.295 75.619 1.00100.00 A O
+ATOM 233 NE2 GLN A 28 21.779 30.836 76.927 1.00100.00 A N
+ATOM 234 N LEU A 29 19.184 25.957 80.386 1.00 38.48 A N
+ATOM 235 CA LEU A 29 19.135 24.514 80.563 1.00 34.14 A C
+ATOM 236 C LEU A 29 17.725 23.906 80.672 1.00 35.12 A C
+ATOM 237 O LEU A 29 17.502 22.704 80.425 1.00 34.07 A O
+ATOM 238 CB LEU A 29 20.045 24.123 81.749 1.00 30.70 A C
+ATOM 239 CG LEU A 29 21.244 23.282 81.348 1.00 30.86 A C
+ATOM 240 CD1 LEU A 29 21.506 23.371 79.859 1.00 32.83 A C
+ATOM 241 CD2 LEU A 29 22.465 23.733 82.119 1.00 42.30 A C
+ATOM 242 N GLY A 30 16.754 24.734 81.047 1.00 26.66 A N
+ATOM 243 CA GLY A 30 15.388 24.251 81.209 1.00 24.53 A C
+ATOM 244 C GLY A 30 14.806 23.654 79.944 1.00 20.80 A C
+ATOM 245 O GLY A 30 13.903 22.817 79.961 1.00 21.07 A O
+ATOM 246 N ALA A 31 15.346 24.096 78.829 1.00 18.63 A N
+ATOM 247 CA ALA A 31 14.894 23.608 77.555 1.00 24.89 A C
+ATOM 248 C ALA A 31 15.085 22.098 77.345 1.00 32.04 A C
+ATOM 249 O ALA A 31 14.321 21.481 76.613 1.00 30.36 A O
+ATOM 250 CB ALA A 31 15.593 24.380 76.450 1.00 26.75 A C
+ATOM 251 N ILE A 32 16.109 21.489 77.958 1.00 29.56 A N
+ATOM 252 CA ILE A 32 16.381 20.069 77.748 1.00 27.27 A C
+ATOM 253 C ILE A 32 15.689 19.115 78.707 1.00 25.38 A C
+ATOM 254 O ILE A 32 15.804 17.906 78.572 1.00 24.99 A O
+ATOM 255 CB ILE A 32 17.874 19.788 77.718 1.00 29.55 A C
+ATOM 256 CG1 ILE A 32 18.444 20.073 79.102 1.00 24.48 A C
+ATOM 257 CG2 ILE A 32 18.570 20.658 76.673 1.00 30.77 A C
+ATOM 258 CD1 ILE A 32 19.126 18.851 79.705 1.00 25.39 A C
+ATOM 259 N TYR A 33 14.998 19.689 79.676 1.00 19.76 A N
+ATOM 260 CA TYR A 33 14.302 18.919 80.683 1.00 24.09 A C
+ATOM 261 C TYR A 33 12.808 19.055 80.532 1.00 31.02 A C
+ATOM 262 O TYR A 33 12.344 19.959 79.843 1.00 32.28 A O
+ATOM 263 CB TYR A 33 14.624 19.433 82.103 1.00 18.87 A C
+ATOM 264 CG TYR A 33 16.068 19.288 82.508 1.00 20.86 A C
+ATOM 265 CD1 TYR A 33 16.622 18.025 82.712 1.00 20.37 A C
+ATOM 266 CD2 TYR A 33 16.880 20.412 82.680 1.00 21.38 A C
+ATOM 267 CE1 TYR A 33 17.954 17.884 83.101 1.00 17.18 A C
+ATOM 268 CE2 TYR A 33 18.218 20.288 83.053 1.00 12.88 A C
+ATOM 269 CZ TYR A 33 18.744 19.017 83.284 1.00 16.41 A C
+ATOM 270 OH TYR A 33 20.064 18.865 83.637 1.00 9.36 A O
+ATOM 271 N ILE A 34 12.104 18.159 81.226 1.00 26.32 A N
+ATOM 272 CA ILE A 34 10.665 18.133 81.280 1.00 27.87 A C
+ATOM 273 C ILE A 34 10.238 18.168 82.726 1.00 33.95 A C
+ATOM 274 O ILE A 34 11.057 18.181 83.632 1.00 31.95 A O
+ATOM 275 CB ILE A 34 9.993 16.959 80.573 1.00 32.21 A C
+ATOM 276 CG1 ILE A 34 10.436 15.628 81.154 1.00 28.45 A C
+ATOM 277 CG2 ILE A 34 10.261 17.007 79.076 1.00 40.81 A C
+ATOM 278 CD1 ILE A 34 9.695 14.487 80.480 1.00 12.55 A C
+ATOM 279 N ASP A 35 8.939 18.187 82.926 1.00 28.29 A N
+ATOM 280 CA ASP A 35 8.446 18.266 84.261 1.00 28.08 A C
+ATOM 281 C ASP A 35 8.735 17.068 85.083 1.00 29.51 A C
+ATOM 282 O ASP A 35 8.957 17.204 86.281 1.00 41.30 A O
+ATOM 283 CB ASP A 35 6.963 18.632 84.274 1.00 40.82 A C
+ATOM 284 CG ASP A 35 6.791 20.041 83.788 1.00 92.47 A C
+ATOM 285 OD1 ASP A 35 6.909 20.919 84.755 1.00100.00 A O
+ATOM 286 OD2 ASP A 35 6.642 20.329 82.610 1.00100.00 A O
+ATOM 287 N ALA A 36 8.698 15.910 84.440 1.00 16.13 A N
+ATOM 288 CA ALA A 36 8.959 14.641 85.117 1.00 13.85 A C
+ATOM 289 C ALA A 36 10.442 14.309 85.222 1.00 14.15 A C
+ATOM 290 O ALA A 36 10.796 13.187 85.554 1.00 18.65 A O
+ATOM 291 CB ALA A 36 8.348 13.506 84.298 1.00 13.19 A C
+ATOM 292 N SER A 37 11.311 15.241 84.872 1.00 13.88 A N
+ATOM 293 CA SER A 37 12.746 14.964 84.932 1.00 15.32 A C
+ATOM 294 C SER A 37 13.250 14.897 86.369 1.00 12.31 A C
+ATOM 295 O SER A 37 12.675 15.538 87.258 1.00 15.50 A O
+ATOM 296 CB SER A 37 13.570 15.978 84.145 1.00 11.51 A C
+ATOM 297 OG SER A 37 13.213 15.948 82.785 1.00 13.78 A O
+ATOM 298 N CYS A 38 14.314 14.117 86.559 1.00 9.57 A N
+ATOM 299 CA CYS A 38 14.956 13.957 87.848 1.00 11.69 A C
+ATOM 300 C CYS A 38 16.447 14.308 87.741 1.00 15.80 A C
+ATOM 301 O CYS A 38 17.092 13.912 86.778 1.00 18.36 A O
+ATOM 302 CB CYS A 38 14.791 12.501 88.297 1.00 15.60 A C
+ATOM 303 SG CYS A 38 13.275 12.273 89.145 0.50 24.71 A S
+ATOM 305 N LEU A 39 16.993 15.029 88.733 1.00 12.43 A N
+ATOM 306 CA LEU A 39 18.402 15.398 88.804 1.00 11.21 A C
+ATOM 307 C LEU A 39 18.996 15.048 90.152 1.00 17.36 A C
+ATOM 308 O LEU A 39 18.450 15.368 91.191 1.00 26.32 A O
+ATOM 309 CB LEU A 39 18.634 16.895 88.560 1.00 9.07 A C
+ATOM 310 CG LEU A 39 20.043 17.356 88.966 1.00 16.42 A C
+ATOM 311 CD1 LEU A 39 21.076 17.047 87.886 1.00 13.25 A C
+ATOM 312 CD2 LEU A 39 20.104 18.863 89.241 1.00 8.66 A C
+ATOM 313 N THR A 40 20.118 14.373 90.140 1.00 9.10 A N
+ATOM 314 CA THR A 40 20.823 14.068 91.368 1.00 3.88 A C
+ATOM 315 C THR A 40 22.161 14.772 91.207 1.00 8.99 A C
+ATOM 316 O THR A 40 22.937 14.515 90.283 1.00 11.13 A O
+ATOM 317 CB THR A 40 20.987 12.579 91.650 1.00 8.46 A C
+ATOM 318 OG1 THR A 40 19.715 11.992 91.726 1.00 10.26 A O
+ATOM 319 CG2 THR A 40 21.678 12.433 92.989 1.00 10.16 A C
+ATOM 320 N TRP A 41 22.379 15.766 92.035 1.00 10.16 A N
+ATOM 321 CA TRP A 41 23.581 16.563 91.961 1.00 4.26 A C
+ATOM 322 C TRP A 41 24.309 16.429 93.277 1.00 16.27 A C
+ATOM 323 O TRP A 41 23.780 16.854 94.303 1.00 16.87 A O
+ATOM 324 CB TRP A 41 23.184 18.003 91.748 1.00 5.60 A C
+ATOM 325 CG TRP A 41 24.391 18.867 91.572 1.00 12.50 A C
+ATOM 326 CD1 TRP A 41 25.100 19.426 92.589 1.00 15.17 A C
+ATOM 327 CD2 TRP A 41 25.023 19.271 90.336 1.00 13.39 A C
+ATOM 328 NE1 TRP A 41 26.158 20.117 92.082 1.00 16.82 A N
+ATOM 329 CE2 TRP A 41 26.141 20.073 90.712 1.00 15.03 A C
+ATOM 330 CE3 TRP A 41 24.785 19.024 88.968 1.00 15.84 A C
+ATOM 331 CZ2 TRP A 41 27.005 20.651 89.768 1.00 7.78 A C
+ATOM 332 CZ3 TRP A 41 25.629 19.612 88.028 1.00 17.06 A C
+ATOM 333 CH2 TRP A 41 26.719 20.408 88.422 1.00 15.96 A C
+ATOM 334 N GLU A 42 25.483 15.780 93.215 1.00 12.68 A N
+ATOM 335 CA GLU A 42 26.290 15.514 94.365 1.00 13.91 A C
+ATOM 336 C GLU A 42 25.467 14.807 95.411 1.00 23.10 A C
+ATOM 337 O GLU A 42 25.406 15.193 96.578 1.00 21.74 A O
+ATOM 338 CB GLU A 42 26.932 16.764 94.995 1.00 17.00 A C
+ATOM 339 CG GLU A 42 28.295 17.142 94.391 1.00 27.40 A C
+ATOM 340 CD GLU A 42 29.266 16.009 94.394 1.00 28.49 A C
+ATOM 341 OE1 GLU A 42 29.786 15.779 95.573 1.00 35.07 A O
+ATOM 342 OE2 GLU A 42 29.583 15.415 93.385 1.00 51.66 A O
+ATOM 343 N GLY A 43 24.798 13.757 95.011 1.00 19.87 A N
+ATOM 344 CA GLY A 43 24.035 13.026 96.005 1.00 13.72 A C
+ATOM 345 C GLY A 43 22.699 13.598 96.381 1.00 22.20 A C
+ATOM 346 O GLY A 43 21.923 12.927 97.042 1.00 25.68 A O
+ATOM 347 N GLN A 44 22.396 14.812 95.954 1.00 23.49 A N
+ATOM 348 CA GLN A 44 21.104 15.404 96.281 1.00 24.38 A C
+ATOM 349 C GLN A 44 20.098 15.314 95.140 1.00 22.37 A C
+ATOM 350 O GLN A 44 20.407 15.675 94.005 1.00 24.86 A O
+ATOM 351 CB GLN A 44 21.264 16.866 96.667 1.00 27.08 A C
+ATOM 352 CG GLN A 44 20.095 17.360 97.512 1.00 46.58 A C
+ATOM 353 CD GLN A 44 20.406 18.716 98.086 1.00 80.57 A C
+ATOM 354 OE1 GLN A 44 21.546 19.205 97.975 1.00 45.64 A O
+ATOM 355 NE2 GLN A 44 19.383 19.335 98.671 1.00100.00 A N
+ATOM 356 N GLN A 45 18.889 14.842 95.448 1.00 17.18 A N
+ATOM 357 CA GLN A 45 17.858 14.699 94.426 1.00 17.20 A C
+ATOM 358 C GLN A 45 16.867 15.829 94.315 1.00 20.98 A C
+ATOM 359 O GLN A 45 16.352 16.362 95.305 1.00 28.28 A O
+ATOM 360 CB GLN A 45 17.116 13.359 94.498 1.00 21.59 A C
+ATOM 361 CG GLN A 45 16.297 13.088 93.222 1.00 34.88 A C
+ATOM 362 CD GLN A 45 15.536 11.776 93.294 1.00 44.22 A C
+ATOM 363 OE1 GLN A 45 16.113 10.693 93.083 1.00 35.21 A O
+ATOM 364 NE2 GLN A 45 14.245 11.854 93.626 1.00 25.75 A N
+ATOM 365 N PHE A 46 16.604 16.152 93.056 1.00 17.30 A N
+ATOM 366 CA PHE A 46 15.662 17.181 92.638 1.00 16.18 A C
+ATOM 367 C PHE A 46 14.654 16.638 91.646 1.00 20.59 A C
+ATOM 368 O PHE A 46 15.040 16.086 90.620 1.00 24.16 A O
+ATOM 369 CB PHE A 46 16.369 18.390 92.021 1.00 16.82 A C
+ATOM 370 CG PHE A 46 17.388 18.950 92.971 1.00 22.65 A C
+ATOM 371 CD1 PHE A 46 18.660 18.384 93.055 1.00 20.31 A C
+ATOM 372 CD2 PHE A 46 17.064 20.027 93.796 1.00 21.62 A C
+ATOM 373 CE1 PHE A 46 19.587 18.903 93.956 1.00 23.08 A C
+ATOM 374 CE2 PHE A 46 17.983 20.573 94.689 1.00 20.49 A C
+ATOM 375 CZ PHE A 46 19.246 19.988 94.765 1.00 23.46 A C
+ATOM 376 N GLN A 47 13.360 16.792 91.940 1.00 21.81 A N
+ATOM 377 CA GLN A 47 12.324 16.318 91.024 1.00 19.20 A C
+ATOM 378 C GLN A 47 11.637 17.465 90.298 1.00 27.05 A C
+ATOM 379 O GLN A 47 11.230 18.449 90.915 1.00 30.12 A O
+ATOM 380 CB GLN A 47 11.295 15.362 91.665 1.00 16.53 A C
+ATOM 381 CG GLN A 47 11.923 14.053 92.183 1.00 19.15 A C
+ATOM 382 CD GLN A 47 10.909 12.987 92.624 1.00 42.22 A C
+ATOM 383 OE1 GLN A 47 11.216 12.014 93.331 1.00 46.02 A O
+ATOM 384 NE2 GLN A 47 9.684 13.124 92.169 1.00 23.45 A N
+ATOM 385 N GLY A 48 11.518 17.363 88.969 1.00 22.36 A N
+ATOM 386 CA GLY A 48 10.835 18.410 88.226 1.00 11.44 A C
+ATOM 387 C GLY A 48 11.664 19.551 87.697 1.00 20.43 A C
+ATOM 388 O GLY A 48 12.474 20.135 88.389 1.00 27.78 A O
+ATOM 389 N LYS A 49 11.379 19.881 86.453 1.00 21.37 A N
+ATOM 390 CA LYS A 49 12.014 20.942 85.706 1.00 24.11 A C
+ATOM 391 C LYS A 49 12.290 22.200 86.524 1.00 37.61 A C
+ATOM 392 O LYS A 49 13.374 22.779 86.455 1.00 43.53 A O
+ATOM 393 CB LYS A 49 11.197 21.243 84.451 1.00 22.71 A C
+ATOM 394 CG LYS A 49 11.752 22.320 83.530 1.00 23.01 A C
+ATOM 395 CD LYS A 49 11.246 22.160 82.100 1.00 36.36 A C
+ATOM 396 CE LYS A 49 11.005 23.468 81.363 1.00 60.57 A C
+ATOM 397 NZ LYS A 49 10.999 23.298 79.897 1.00 89.02 A N
+ATOM 398 N ALA A 50 11.313 22.629 87.301 1.00 37.54 A N
+ATOM 399 CA ALA A 50 11.437 23.835 88.118 1.00 40.47 A C
+ATOM 400 C ALA A 50 12.552 23.791 89.164 1.00 34.40 A C
+ATOM 401 O ALA A 50 13.414 24.667 89.232 1.00 33.43 A O
+ATOM 402 CB ALA A 50 10.108 24.129 88.795 1.00 43.34 A C
+ATOM 403 N ALA A 51 12.490 22.777 90.002 1.00 19.98 A N
+ATOM 404 CA ALA A 51 13.485 22.589 91.031 1.00 21.19 A C
+ATOM 405 C ALA A 51 14.861 22.348 90.423 1.00 23.22 A C
+ATOM 406 O ALA A 51 15.875 22.790 90.942 1.00 28.26 A O
+ATOM 407 CB ALA A 51 13.113 21.397 91.908 1.00 20.44 A C
+ATOM 408 N ILE A 52 14.909 21.652 89.306 1.00 18.44 A N
+ATOM 409 CA ILE A 52 16.189 21.372 88.680 1.00 19.10 A C
+ATOM 410 C ILE A 52 16.893 22.614 88.202 1.00 20.43 A C
+ATOM 411 O ILE A 52 18.085 22.793 88.425 1.00 17.96 A O
+ATOM 412 CB ILE A 52 16.036 20.437 87.497 1.00 17.22 A C
+ATOM 413 CG1 ILE A 52 15.807 19.009 87.958 1.00 16.00 A C
+ATOM 414 CG2 ILE A 52 17.244 20.576 86.575 1.00 12.10 A C
+ATOM 415 CD1 ILE A 52 15.221 18.139 86.847 1.00 9.74 A C
+ATOM 416 N VAL A 53 16.134 23.468 87.532 1.00 17.96 A N
+ATOM 417 CA VAL A 53 16.697 24.686 86.984 1.00 21.88 A C
+ATOM 418 C VAL A 53 17.112 25.686 88.051 1.00 26.63 A C
+ATOM 419 O VAL A 53 18.096 26.409 87.899 1.00 28.52 A O
+ATOM 420 CB VAL A 53 15.833 25.358 85.904 1.00 33.35 A C
+ATOM 421 CG1 VAL A 53 16.627 26.518 85.319 1.00 37.04 A C
+ATOM 422 CG2 VAL A 53 15.482 24.404 84.764 1.00 30.20 A C
+ATOM 423 N GLU A 54 16.347 25.744 89.130 1.00 17.82 A N
+ATOM 424 CA GLU A 54 16.705 26.646 90.199 1.00 26.49 A C
+ATOM 425 C GLU A 54 18.054 26.228 90.824 1.00 27.10 A C
+ATOM 426 O GLU A 54 18.934 27.034 91.098 1.00 16.13 A O
+ATOM 427 CB GLU A 54 15.588 26.701 91.255 1.00 32.42 A C
+ATOM 428 CG GLU A 54 16.116 26.498 92.687 1.00 73.76 A C
+ATOM 429 CD GLU A 54 15.240 25.567 93.472 1.00100.00 A C
+ATOM 430 OE1 GLU A 54 14.072 25.828 93.734 1.00100.00 A O
+ATOM 431 OE2 GLU A 54 15.860 24.452 93.817 1.00 99.94 A O
+ATOM 432 N LYS A 55 18.199 24.926 91.029 1.00 20.32 A N
+ATOM 433 CA LYS A 55 19.395 24.364 91.572 1.00 17.90 A C
+ATOM 434 C LYS A 55 20.609 24.700 90.699 1.00 26.78 A C
+ATOM 435 O LYS A 55 21.663 25.166 91.154 1.00 25.24 A O
+ATOM 436 CB LYS A 55 19.219 22.867 91.628 1.00 14.40 A C
+ATOM 437 CG LYS A 55 20.502 22.137 91.973 1.00 16.29 A C
+ATOM 438 CD LYS A 55 21.086 22.690 93.260 1.00 31.29 A C
+ATOM 439 CE LYS A 55 22.432 22.098 93.650 1.00 38.52 A C
+ATOM 440 NZ LYS A 55 22.783 22.406 95.040 1.00 38.56 A N
+ATOM 441 N LEU A 56 20.477 24.451 89.413 1.00 20.61 A N
+ATOM 442 CA LEU A 56 21.589 24.714 88.555 1.00 16.36 A C
+ATOM 443 C LEU A 56 21.825 26.182 88.402 1.00 21.22 A C
+ATOM 444 O LEU A 56 22.927 26.628 88.111 1.00 23.04 A O
+ATOM 445 CB LEU A 56 21.432 24.076 87.171 1.00 18.60 A C
+ATOM 446 CG LEU A 56 21.163 22.583 87.194 1.00 23.37 A C
+ATOM 447 CD1 LEU A 56 20.810 22.174 85.768 1.00 23.14 A C
+ATOM 448 CD2 LEU A 56 22.407 21.835 87.664 1.00 19.03 A C
+ATOM 449 N SER A 57 20.782 26.958 88.547 1.00 18.65 A N
+ATOM 450 CA SER A 57 21.012 28.370 88.371 1.00 19.96 A C
+ATOM 451 C SER A 57 21.721 28.971 89.573 1.00 28.94 A C
+ATOM 452 O SER A 57 22.441 29.958 89.473 1.00 27.24 A O
+ATOM 453 CB SER A 57 19.728 29.096 88.030 1.00 25.06 A C
+ATOM 454 OG SER A 57 19.565 29.078 86.619 1.00 54.48 A O
+ATOM 455 N SER A 58 21.501 28.325 90.705 1.00 25.28 A N
+ATOM 456 CA SER A 58 22.024 28.688 91.995 1.00 22.52 A C
+ATOM 457 C SER A 58 23.481 28.282 92.281 1.00 28.47 A C
+ATOM 458 O SER A 58 24.010 28.642 93.326 1.00 25.49 A O
+ATOM 459 CB SER A 58 21.080 28.219 93.110 1.00 18.14 A C
+ATOM 460 OG SER A 58 21.363 26.868 93.478 1.00 31.84 A O
+ATOM 461 N LEU A 59 24.162 27.545 91.408 1.00 18.59 A N
+ATOM 462 CA LEU A 59 25.537 27.207 91.734 1.00 19.67 A C
+ATOM 463 C LEU A 59 26.413 28.448 91.925 1.00 22.40 A C
+ATOM 464 O LEU A 59 26.250 29.423 91.212 1.00 16.56 A O
+ATOM 465 CB LEU A 59 26.106 26.302 90.650 1.00 20.63 A C
+ATOM 466 CG LEU A 59 25.238 25.066 90.455 1.00 21.45 A C
+ATOM 467 CD1 LEU A 59 25.800 24.304 89.267 1.00 13.14 A C
+ATOM 468 CD2 LEU A 59 25.262 24.191 91.704 1.00 20.52 A C
+ATOM 469 N PRO A 60 27.353 28.438 92.887 1.00 26.09 A N
+ATOM 470 CA PRO A 60 28.187 29.619 93.139 1.00 24.17 A C
+ATOM 471 C PRO A 60 29.339 29.842 92.170 1.00 30.65 A C
+ATOM 472 O PRO A 60 30.254 30.587 92.487 1.00 34.39 A O
+ATOM 473 CB PRO A 60 28.776 29.459 94.536 1.00 23.26 A C
+ATOM 474 CG PRO A 60 28.758 27.961 94.799 1.00 30.95 A C
+ATOM 475 CD PRO A 60 27.769 27.344 93.803 1.00 26.00 A C
+ATOM 476 N PHE A 61 29.324 29.222 90.994 1.00 25.60 A N
+ATOM 477 CA PHE A 61 30.412 29.468 90.076 1.00 21.58 A C
+ATOM 478 C PHE A 61 30.066 30.600 89.179 1.00 22.52 A C
+ATOM 479 O PHE A 61 28.904 30.832 88.928 1.00 37.20 A O
+ATOM 480 CB PHE A 61 30.805 28.303 89.188 1.00 21.38 A C
+ATOM 481 CG PHE A 61 30.758 26.980 89.866 1.00 26.47 A C
+ATOM 482 CD1 PHE A 61 31.592 26.673 90.948 1.00 34.86 A C
+ATOM 483 CD2 PHE A 61 29.875 26.018 89.385 1.00 35.32 A C
+ATOM 484 CE1 PHE A 61 31.536 25.411 91.539 1.00 41.18 A C
+ATOM 485 CE2 PHE A 61 29.804 24.752 89.958 1.00 39.94 A C
+ATOM 486 CZ PHE A 61 30.629 24.468 91.049 1.00 43.21 A C
+ATOM 487 N GLN A 62 31.077 31.301 88.704 1.00 18.00 A N
+ATOM 488 CA GLN A 62 30.879 32.415 87.806 1.00 13.58 A C
+ATOM 489 C GLN A 62 31.252 32.034 86.386 1.00 22.00 A C
+ATOM 490 O GLN A 62 30.594 32.419 85.423 1.00 25.49 A O
+ATOM 491 CB GLN A 62 31.725 33.606 88.232 1.00 9.73 A C
+ATOM 492 CG GLN A 62 31.231 34.256 89.525 1.00 45.76 A C
+ATOM 493 CD GLN A 62 31.990 35.545 89.766 1.00100.00 A C
+ATOM 494 OE1 GLN A 62 33.175 35.662 89.399 1.00100.00 A O
+ATOM 495 NE2 GLN A 62 31.302 36.520 90.360 1.00100.00 A N
+ATOM 496 N LYS A 63 32.346 31.283 86.291 1.00 19.75 A N
+ATOM 497 CA LYS A 63 32.891 30.764 85.054 1.00 16.48 A C
+ATOM 498 C LYS A 63 33.152 29.286 85.243 1.00 19.03 A C
+ATOM 499 O LYS A 63 33.838 28.848 86.182 1.00 12.44 A O
+ATOM 500 CB LYS A 63 34.189 31.391 84.595 1.00 15.60 A C
+ATOM 501 CG LYS A 63 34.109 32.875 84.297 1.00 78.66 A C
+ATOM 502 CD LYS A 63 35.501 33.475 84.127 1.00100.00 A C
+ATOM 503 CE LYS A 63 35.571 34.564 83.046 1.00100.00 A C
+ATOM 504 NZ LYS A 63 36.949 34.902 82.603 1.00100.00 A N
+ATOM 505 N ILE A 64 32.566 28.520 84.333 1.00 21.91 A N
+ATOM 506 CA ILE A 64 32.683 27.080 84.367 1.00 21.55 A C
+ATOM 507 C ILE A 64 33.040 26.467 83.029 1.00 22.57 A C
+ATOM 508 O ILE A 64 32.553 26.856 81.975 1.00 18.94 A O
+ATOM 509 CB ILE A 64 31.421 26.476 84.963 1.00 24.43 A C
+ATOM 510 CG1 ILE A 64 31.414 24.981 84.798 1.00 25.29 A C
+ATOM 511 CG2 ILE A 64 30.161 27.102 84.400 1.00 31.32 A C
+ATOM 512 CD1 ILE A 64 31.720 24.270 86.114 1.00 47.60 A C
+ATOM 513 N GLN A 65 33.929 25.507 83.028 1.00 17.71 A N
+ATOM 514 CA GLN A 65 34.229 24.931 81.745 1.00 12.98 A C
+ATOM 515 C GLN A 65 34.395 23.434 81.836 1.00 18.56 A C
+ATOM 516 O GLN A 65 35.104 22.930 82.698 1.00 22.54 A O
+ATOM 517 CB GLN A 65 35.398 25.621 81.054 1.00 11.93 A C
+ATOM 518 CG GLN A 65 36.337 24.628 80.377 1.00 42.97 A C
+ATOM 519 CD GLN A 65 37.035 25.269 79.200 1.00100.00 A C
+ATOM 520 OE1 GLN A 65 36.474 26.163 78.542 1.00100.00 A O
+ATOM 521 NE2 GLN A 65 38.264 24.822 78.944 1.00100.00 A N
+ATOM 522 N HIS A 66 33.682 22.711 80.982 1.00 15.59 A N
+ATOM 523 CA HIS A 66 33.810 21.272 81.034 1.00 13.36 A C
+ATOM 524 C HIS A 66 34.640 20.769 79.891 1.00 19.33 A C
+ATOM 525 O HIS A 66 34.734 21.388 78.833 1.00 22.53 A O
+ATOM 526 CB HIS A 66 32.498 20.472 80.996 1.00 15.40 A C
+ATOM 527 CG HIS A 66 31.413 20.859 81.951 1.00 18.27 A C
+ATOM 528 ND1 HIS A 66 30.869 22.136 81.962 1.00 19.14 A N
+ATOM 529 CD2 HIS A 66 30.754 20.099 82.869 1.00 18.79 A C
+ATOM 530 CE1 HIS A 66 29.910 22.123 82.885 1.00 16.81 A C
+ATOM 531 NE2 HIS A 66 29.817 20.919 83.446 1.00 19.39 A N
+ATOM 532 N SER A 67 35.231 19.621 80.162 1.00 15.70 A N
+ATOM 533 CA SER A 67 36.052 18.896 79.234 1.00 16.21 A C
+ATOM 534 C SER A 67 35.726 17.419 79.387 1.00 19.01 A C
+ATOM 535 O SER A 67 35.678 16.882 80.491 1.00 18.38 A O
+ATOM 536 CB SER A 67 37.535 19.245 79.297 1.00 15.94 A C
+ATOM 537 OG SER A 67 38.115 18.656 80.434 1.00 59.48 A O
+ATOM 538 N ILE A 68 35.435 16.796 78.259 1.00 12.56 A N
+ATOM 539 CA ILE A 68 35.066 15.410 78.228 1.00 11.48 A C
+ATOM 540 C ILE A 68 36.270 14.560 77.923 1.00 12.96 A C
+ATOM 541 O ILE A 68 36.947 14.744 76.935 1.00 19.52 A O
+ATOM 542 CB ILE A 68 33.970 15.184 77.165 1.00 18.91 A C
+ATOM 543 CG1 ILE A 68 32.825 16.173 77.324 1.00 17.50 A C
+ATOM 544 CG2 ILE A 68 33.417 13.754 77.145 1.00 13.63 A C
+ATOM 545 CD1 ILE A 68 31.897 15.779 78.454 1.00 28.66 A C
+ATOM 546 N THR A 69 36.506 13.607 78.779 1.00 14.11 A N
+ATOM 547 CA THR A 69 37.585 12.664 78.611 1.00 13.66 A C
+ATOM 548 C THR A 69 37.005 11.479 77.828 1.00 21.46 A C
+ATOM 549 O THR A 69 37.571 10.962 76.884 1.00 22.70 A O
+ATOM 550 CB THR A 69 38.094 12.191 80.001 1.00 25.16 A C
+ATOM 551 OG1 THR A 69 38.666 13.250 80.738 1.00 38.12 A O
+ATOM 552 CG2 THR A 69 39.111 11.072 79.854 1.00 50.14 A C
+ATOM 553 N ALA A 70 35.817 11.057 78.208 1.00 17.61 A N
+ATOM 554 CA ALA A 70 35.187 9.954 77.525 1.00 17.63 A C
+ATOM 555 C ALA A 70 33.666 9.975 77.662 1.00 24.61 A C
+ATOM 556 O ALA A 70 33.134 10.460 78.661 1.00 21.41 A O
+ATOM 557 CB ALA A 70 35.715 8.679 78.134 1.00 16.82 A C
+ATOM 558 N GLN A 71 32.983 9.452 76.636 1.00 21.80 A N
+ATOM 559 CA GLN A 71 31.533 9.337 76.603 1.00 15.60 A C
+ATOM 560 C GLN A 71 31.131 8.028 75.961 1.00 22.20 A C
+ATOM 561 O GLN A 71 31.699 7.613 74.959 1.00 20.57 A O
+ATOM 562 CB GLN A 71 30.804 10.504 75.935 1.00 12.65 A C
+ATOM 563 CG GLN A 71 31.167 10.569 74.458 1.00 14.93 A C
+ATOM 564 CD GLN A 71 30.504 11.726 73.738 1.00 20.50 A C
+ATOM 565 OE1 GLN A 71 29.273 11.779 73.584 1.00 29.76 A O
+ATOM 566 NE2 GLN A 71 31.325 12.673 73.311 1.00 19.24 A N
+ATOM 567 N ASP A 72 30.182 7.345 76.591 1.00 12.89 A N
+ATOM 568 CA ASP A 72 29.695 6.087 76.094 1.00 6.96 A C
+ATOM 569 C ASP A 72 28.183 6.174 76.043 1.00 11.81 A C
+ATOM 570 O ASP A 72 27.573 6.695 76.973 1.00 11.69 A O
+ATOM 571 CB ASP A 72 30.113 4.954 77.050 1.00 10.56 A C
+ATOM 572 CG ASP A 72 31.593 4.640 77.059 1.00 19.60 A C
+ATOM 573 OD1 ASP A 72 32.257 4.485 76.049 1.00 15.12 A O
+ATOM 574 OD2 ASP A 72 32.079 4.499 78.261 1.00 19.57 A O
+ATOM 575 N HIS A 73 27.601 5.659 74.962 1.00 6.87 A N
+ATOM 576 CA HIS A 73 26.166 5.637 74.712 1.00 5.51 A C
+ATOM 577 C HIS A 73 25.648 4.249 74.339 1.00 16.95 A C
+ATOM 578 O HIS A 73 26.299 3.464 73.657 1.00 19.79 A O
+ATOM 579 CB HIS A 73 25.820 6.557 73.528 1.00 6.66 A C
+ATOM 580 CG HIS A 73 26.566 7.835 73.570 1.00 10.29 A C
+ATOM 581 ND1 HIS A 73 26.092 8.908 74.316 1.00 12.26 A N
+ATOM 582 CD2 HIS A 73 27.739 8.197 72.974 1.00 7.73 A C
+ATOM 583 CE1 HIS A 73 26.977 9.896 74.172 1.00 7.72 A C
+ATOM 584 NE2 HIS A 73 27.971 9.494 73.377 1.00 6.82 A N
+ATOM 585 N GLN A 74 24.446 3.961 74.771 1.00 6.39 A N
+ATOM 586 CA GLN A 74 23.797 2.706 74.449 1.00 4.50 A C
+ATOM 587 C GLN A 74 22.302 2.934 74.307 1.00 12.62 A C
+ATOM 588 O GLN A 74 21.743 3.849 74.922 1.00 9.92 A O
+ATOM 589 CB GLN A 74 23.988 1.594 75.504 1.00 3.56 A C
+ATOM 590 CG GLN A 74 25.452 1.217 75.845 1.00 1.00 A C
+ATOM 591 CD GLN A 74 25.459 0.207 76.993 1.00 10.25 A C
+ATOM 592 OE1 GLN A 74 24.462 0.077 77.730 1.00 11.74 A O
+ATOM 593 NE2 GLN A 74 26.563 -0.516 77.176 1.00 4.82 A N
+ATOM 594 N PRO A 75 21.632 2.107 73.490 1.00 11.95 A N
+ATOM 595 CA PRO A 75 20.180 2.212 73.380 1.00 10.57 A C
+ATOM 596 C PRO A 75 19.592 1.375 74.546 1.00 16.33 A C
+ATOM 597 O PRO A 75 20.206 0.401 74.987 1.00 12.40 A O
+ATOM 598 CB PRO A 75 19.829 1.481 72.079 1.00 9.93 A C
+ATOM 599 CG PRO A 75 20.964 0.480 71.870 1.00 11.68 A C
+ATOM 600 CD PRO A 75 22.177 1.076 72.570 1.00 5.47 A C
+ATOM 601 N THR A 76 18.430 1.718 75.075 1.00 11.21 A N
+ATOM 602 CA THR A 76 17.861 0.889 76.133 1.00 8.67 A C
+ATOM 603 C THR A 76 16.703 0.076 75.540 1.00 17.32 A C
+ATOM 604 O THR A 76 16.222 0.374 74.455 1.00 21.05 A O
+ATOM 605 CB THR A 76 17.306 1.755 77.263 1.00 18.29 A C
+ATOM 606 OG1 THR A 76 16.052 2.289 76.869 1.00 13.86 A O
+ATOM 607 CG2 THR A 76 18.300 2.861 77.626 1.00 13.12 A C
+ATOM 608 N PRO A 77 16.213 -0.933 76.232 1.00 16.07 A N
+ATOM 609 CA PRO A 77 15.129 -1.729 75.679 1.00 19.47 A C
+ATOM 610 C PRO A 77 13.856 -0.982 75.381 1.00 25.07 A C
+ATOM 611 O PRO A 77 13.134 -1.367 74.470 1.00 28.12 A O
+ATOM 612 CB PRO A 77 14.863 -2.882 76.634 1.00 18.44 A C
+ATOM 613 CG PRO A 77 16.129 -2.997 77.463 1.00 25.40 A C
+ATOM 614 CD PRO A 77 16.788 -1.621 77.414 1.00 23.77 A C
+ATOM 615 N ASP A 78 13.600 0.066 76.150 1.00 15.90 A N
+ATOM 616 CA ASP A 78 12.413 0.891 75.981 1.00 19.15 A C
+ATOM 617 C ASP A 78 12.656 1.960 74.949 1.00 17.63 A C
+ATOM 618 O ASP A 78 11.948 2.949 74.887 1.00 18.13 A O
+ATOM 619 CB ASP A 78 11.963 1.555 77.295 1.00 26.40 A C
+ATOM 620 CG ASP A 78 11.397 0.555 78.269 1.00 78.72 A C
+ATOM 621 OD1 ASP A 78 10.244 0.166 78.228 1.00100.00 A O
+ATOM 622 OD2 ASP A 78 12.268 0.132 79.148 1.00 66.95 A O
+ATOM 623 N SER A 79 13.689 1.771 74.155 1.00 16.84 A N
+ATOM 624 CA SER A 79 13.991 2.712 73.110 1.00 19.32 A C
+ATOM 625 C SER A 79 14.542 4.056 73.535 1.00 23.45 A C
+ATOM 626 O SER A 79 14.563 5.005 72.738 1.00 23.65 A O
+ATOM 627 CB SER A 79 12.844 2.839 72.107 1.00 23.77 A C
+ATOM 628 OG SER A 79 12.926 1.765 71.176 1.00 48.91 A O
+ATOM 629 N CYS A 80 15.002 4.150 74.773 1.00 16.63 A N
+ATOM 630 CA CYS A 80 15.602 5.386 75.215 1.00 14.57 A C
+ATOM 631 C CYS A 80 17.117 5.316 74.900 1.00 16.67 A C
+ATOM 632 O CYS A 80 17.649 4.294 74.448 1.00 9.16 A O
+ATOM 633 CB CYS A 80 15.404 5.539 76.729 1.00 17.74 A C
+ATOM 634 SG CYS A 80 13.694 5.907 77.216 1.00 21.54 A S
+ATOM 635 N ILE A 81 17.831 6.404 75.154 1.00 13.37 A N
+ATOM 636 CA ILE A 81 19.271 6.443 74.956 1.00 7.96 A C
+ATOM 637 C ILE A 81 19.910 6.730 76.299 1.00 13.93 A C
+ATOM 638 O ILE A 81 19.517 7.645 77.009 1.00 17.14 A O
+ATOM 639 CB ILE A 81 19.754 7.463 73.921 1.00 11.08 A C
+ATOM 640 CG1 ILE A 81 19.221 7.124 72.534 1.00 16.35 A C
+ATOM 641 CG2 ILE A 81 21.283 7.524 73.861 1.00 6.64 A C
+ATOM 642 CD1 ILE A 81 19.421 8.269 71.546 1.00 19.28 A C
+ATOM 643 N ILE A 82 20.873 5.929 76.683 1.00 11.80 A N
+ATOM 644 CA ILE A 82 21.548 6.166 77.941 1.00 9.90 A C
+ATOM 645 C ILE A 82 23.028 6.418 77.681 1.00 10.52 A C
+ATOM 646 O ILE A 82 23.641 5.735 76.861 1.00 10.97 A O
+ATOM 647 CB ILE A 82 21.265 5.125 79.002 1.00 14.82 A C
+ATOM 648 CG1 ILE A 82 21.785 5.626 80.324 1.00 15.30 A C
+ATOM 649 CG2 ILE A 82 21.934 3.796 78.670 1.00 10.25 A C
+ATOM 650 CD1 ILE A 82 21.359 4.687 81.430 1.00 14.82 A C
+ATOM 651 N SER A 83 23.549 7.460 78.338 1.00 8.68 A N
+ATOM 652 CA SER A 83 24.938 7.896 78.181 1.00 9.89 A C
+ATOM 653 C SER A 83 25.674 8.069 79.497 1.00 15.98 A C
+ATOM 654 O SER A 83 25.126 8.531 80.488 1.00 17.35 A O
+ATOM 655 CB SER A 83 25.012 9.288 77.533 1.00 4.64 A C
+ATOM 656 OG SER A 83 24.319 9.308 76.303 1.00 27.58 A O
+ATOM 657 N MET A 84 26.959 7.740 79.475 1.00 16.15 A N
+ATOM 658 CA MET A 84 27.831 7.938 80.612 1.00 8.17 A C
+ATOM 659 C MET A 84 29.015 8.787 80.178 1.00 11.33 A C
+ATOM 660 O MET A 84 29.719 8.479 79.221 1.00 11.70 A O
+ATOM 661 CB MET A 84 28.325 6.654 81.265 1.00 11.69 A C
+ATOM 662 CG MET A 84 29.260 6.951 82.424 1.00 15.82 A C
+ATOM 663 SD MET A 84 29.711 5.480 83.367 1.00 20.83 A S
+ATOM 664 CE MET A 84 30.974 4.736 82.296 1.00 10.72 A C
+ATOM 665 N VAL A 85 29.229 9.865 80.911 1.00 9.59 A N
+ATOM 666 CA VAL A 85 30.309 10.797 80.665 1.00 12.18 A C
+ATOM 667 C VAL A 85 31.293 10.869 81.836 1.00 20.30 A C
+ATOM 668 O VAL A 85 30.900 10.867 83.006 1.00 11.45 A O
+ATOM 669 CB VAL A 85 29.761 12.205 80.421 1.00 18.52 A C
+ATOM 670 CG1 VAL A 85 30.878 13.228 80.263 1.00 19.09 A C
+ATOM 671 CG2 VAL A 85 28.842 12.229 79.215 1.00 14.46 A C
+ATOM 672 N VAL A 86 32.579 10.948 81.460 1.00 14.65 A N
+ATOM 673 CA VAL A 86 33.693 11.089 82.363 1.00 13.25 A C
+ATOM 674 C VAL A 86 34.464 12.286 81.880 1.00 13.16 A C
+ATOM 675 O VAL A 86 34.695 12.422 80.691 1.00 15.33 A O
+ATOM 676 CB VAL A 86 34.615 9.874 82.492 1.00 20.10 A C
+ATOM 677 CG1 VAL A 86 35.666 10.220 83.539 1.00 20.12 A C
+ATOM 678 CG2 VAL A 86 33.874 8.646 82.999 1.00 18.31 A C
+ATOM 679 N GLY A 87 34.837 13.173 82.784 1.00 8.37 A N
+ATOM 680 CA GLY A 87 35.555 14.331 82.305 1.00 5.30 A C
+ATOM 681 C GLY A 87 36.112 15.190 83.423 1.00 14.15 A C
+ATOM 682 O GLY A 87 36.202 14.799 84.585 1.00 13.75 A O
+ATOM 683 N GLN A 88 36.491 16.407 83.064 1.00 14.22 A N
+ATOM 684 CA GLN A 88 37.047 17.313 84.043 1.00 15.06 A C
+ATOM 685 C GLN A 88 36.364 18.644 84.049 1.00 17.23 A C
+ATOM 686 O GLN A 88 35.867 19.101 83.026 1.00 19.49 A O
+ATOM 687 CB GLN A 88 38.506 17.574 83.712 1.00 17.97 A C
+ATOM 688 CG GLN A 88 39.336 16.293 83.821 1.00 46.36 A C
+ATOM 689 CD GLN A 88 40.794 16.611 83.664 1.00 67.68 A C
+ATOM 690 OE1 GLN A 88 41.155 17.411 82.788 1.00 50.38 A O
+ATOM 691 NE2 GLN A 88 41.612 16.039 84.549 1.00 84.26 A N
+ATOM 692 N LEU A 89 36.348 19.268 85.214 1.00 16.35 A N
+ATOM 693 CA LEU A 89 35.760 20.578 85.275 1.00 20.32 A C
+ATOM 694 C LEU A 89 36.621 21.663 85.881 1.00 22.14 A C
+ATOM 695 O LEU A 89 37.350 21.479 86.835 1.00 17.08 A O
+ATOM 696 CB LEU A 89 34.252 20.714 85.393 1.00 23.71 A C
+ATOM 697 CG LEU A 89 33.728 20.653 86.812 1.00 32.68 A C
+ATOM 698 CD1 LEU A 89 33.850 22.044 87.405 1.00 39.68 A C
+ATOM 699 CD2 LEU A 89 32.251 20.291 86.780 1.00 33.24 A C
+ATOM 700 N LYS A 90 36.549 22.807 85.264 1.00 11.62 A N
+ATOM 701 CA LYS A 90 37.309 23.904 85.706 1.00 15.00 A C
+ATOM 702 C LYS A 90 36.394 25.076 85.914 1.00 17.75 A C
+ATOM 703 O LYS A 90 35.828 25.643 84.971 1.00 24.31 A O
+ATOM 704 CB LYS A 90 38.384 24.243 84.688 1.00 28.68 A C
+ATOM 705 CG LYS A 90 39.199 25.484 85.053 1.00 86.35 A C
+ATOM 706 CD LYS A 90 39.490 25.633 86.547 1.00100.00 A C
+ATOM 707 CE LYS A 90 40.504 26.726 86.856 1.00 68.05 A C
+ATOM 708 NZ LYS A 90 41.529 26.287 87.815 1.00 80.73 A N
+ATOM 709 N ALA A 91 36.269 25.431 87.176 1.00 14.98 A N
+ATOM 710 CA ALA A 91 35.435 26.540 87.582 1.00 13.94 A C
+ATOM 711 C ALA A 91 36.261 27.611 88.272 1.00 15.87 A C
+ATOM 712 O ALA A 91 37.054 27.272 89.139 1.00 20.69 A O
+ATOM 713 CB ALA A 91 34.380 26.015 88.519 1.00 12.28 A C
+ATOM 714 N ASP A 92 36.045 28.854 87.860 1.00 14.51 A N
+ATOM 715 CA ASP A 92 36.706 30.020 88.387 1.00 11.89 A C
+ATOM 716 C ASP A 92 38.170 29.743 88.597 1.00 17.71 A C
+ATOM 717 O ASP A 92 38.861 29.319 87.675 1.00 18.64 A O
+ATOM 718 CB ASP A 92 36.011 30.418 89.713 1.00 12.60 A C
+ATOM 719 CG ASP A 92 34.584 30.743 89.404 1.00 16.53 A C
+ATOM 720 OD1 ASP A 92 34.270 31.289 88.386 1.00 21.57 A O
+ATOM 721 OD2 ASP A 92 33.744 30.350 90.302 1.00 13.90 A O
+ATOM 722 N GLU A 93 38.608 29.918 89.845 1.00 13.63 A N
+ATOM 723 CA GLU A 93 39.975 29.641 90.200 1.00 14.33 A C
+ATOM 724 C GLU A 93 40.075 28.422 91.066 1.00 18.76 A C
+ATOM 725 O GLU A 93 41.074 28.227 91.748 1.00 22.74 A O
+ATOM 726 CB GLU A 93 40.713 30.812 90.833 1.00 18.92 A C
+ATOM 727 CG GLU A 93 41.280 31.792 89.799 1.00 24.25 A C
+ATOM 728 CD GLU A 93 42.318 31.180 88.905 1.00 72.45 A C
+ATOM 729 OE1 GLU A 93 42.980 30.202 89.211 1.00100.00 A O
+ATOM 730 OE2 GLU A 93 42.427 31.822 87.767 1.00100.00 A O
+ATOM 731 N ASP A 94 39.031 27.613 91.052 1.00 4.13 A N
+ATOM 732 CA ASP A 94 39.079 26.411 91.811 1.00 9.19 A C
+ATOM 733 C ASP A 94 40.014 25.455 91.097 1.00 17.38 A C
+ATOM 734 O ASP A 94 40.335 25.643 89.936 1.00 20.80 A O
+ATOM 735 CB ASP A 94 37.694 25.754 91.899 1.00 8.39 A C
+ATOM 736 CG ASP A 94 36.686 26.665 92.516 1.00 16.84 A C
+ATOM 737 OD1 ASP A 94 36.747 27.033 93.658 1.00 29.39 A O
+ATOM 738 OD2 ASP A 94 35.719 27.001 91.706 1.00 27.07 A O
+ATOM 739 N PRO A 95 40.438 24.408 91.772 1.00 18.51 A N
+ATOM 740 CA PRO A 95 41.282 23.421 91.133 1.00 20.46 A C
+ATOM 741 C PRO A 95 40.432 22.540 90.206 1.00 27.34 A C
+ATOM 742 O PRO A 95 39.228 22.361 90.434 1.00 24.39 A O
+ATOM 743 CB PRO A 95 41.806 22.510 92.257 1.00 20.94 A C
+ATOM 744 CG PRO A 95 40.945 22.789 93.477 1.00 27.37 A C
+ATOM 745 CD PRO A 95 40.275 24.139 93.226 1.00 21.82 A C
+ATOM 746 N ILE A 96 41.073 21.972 89.176 1.00 20.50 A N
+ATOM 747 CA ILE A 96 40.421 21.109 88.199 1.00 20.75 A C
+ATOM 748 C ILE A 96 39.857 19.875 88.848 1.00 25.62 A C
+ATOM 749 O ILE A 96 40.528 19.151 89.557 1.00 23.96 A O
+ATOM 750 CB ILE A 96 41.366 20.701 87.084 1.00 22.28 A C
+ATOM 751 CG1 ILE A 96 41.876 21.945 86.395 1.00 26.85 A C
+ATOM 752 CG2 ILE A 96 40.661 19.852 86.043 1.00 23.14 A C
+ATOM 753 CD1 ILE A 96 42.975 21.596 85.396 1.00 79.91 A C
+ATOM 754 N MET A 97 38.593 19.610 88.631 1.00 24.16 A N
+ATOM 755 CA MET A 97 38.077 18.434 89.261 1.00 17.96 A C
+ATOM 756 C MET A 97 37.552 17.474 88.234 1.00 18.24 A C
+ATOM 757 O MET A 97 37.116 17.864 87.154 1.00 17.94 A O
+ATOM 758 CB MET A 97 36.960 18.819 90.243 1.00 18.39 A C
+ATOM 759 CG MET A 97 37.485 19.553 91.457 1.00 23.24 A C
+ATOM 760 SD MET A 97 36.183 20.446 92.323 0.50 24.52 A S
+ATOM 761 CE MET A 97 35.647 21.675 91.112 0.50 13.50 A C
+ATOM 762 N GLY A 98 37.579 16.209 88.602 1.00 16.27 A N
+ATOM 763 CA GLY A 98 37.050 15.171 87.765 1.00 13.10 A C
+ATOM 764 C GLY A 98 35.593 14.944 88.117 1.00 12.38 A C
+ATOM 765 O GLY A 98 35.139 15.157 89.245 1.00 13.26 A O
+ATOM 766 N PHE A 99 34.846 14.494 87.142 1.00 11.70 A N
+ATOM 767 CA PHE A 99 33.447 14.240 87.387 1.00 9.77 A C
+ATOM 768 C PHE A 99 32.928 13.099 86.542 1.00 11.12 A C
+ATOM 769 O PHE A 99 33.569 12.620 85.610 1.00 12.39 A O
+ATOM 770 CB PHE A 99 32.622 15.522 87.110 1.00 10.72 A C
+ATOM 771 CG PHE A 99 32.429 15.825 85.636 1.00 12.27 A C
+ATOM 772 CD1 PHE A 99 31.345 15.310 84.929 1.00 13.48 A C
+ATOM 773 CD2 PHE A 99 33.324 16.638 84.939 1.00 9.96 A C
+ATOM 774 CE1 PHE A 99 31.168 15.563 83.567 1.00 7.38 A C
+ATOM 775 CE2 PHE A 99 33.167 16.903 83.576 1.00 12.13 A C
+ATOM 776 CZ PHE A 99 32.087 16.355 82.882 1.00 6.32 A C
+ATOM 777 N HIS A 100 31.747 12.656 86.903 1.00 13.96 A N
+ATOM 778 CA HIS A 100 31.056 11.672 86.125 1.00 10.91 A C
+ATOM 779 C HIS A 100 29.635 12.136 86.021 1.00 13.77 A C
+ATOM 780 O HIS A 100 29.101 12.696 86.965 1.00 15.96 A O
+ATOM 781 CB HIS A 100 31.227 10.182 86.437 1.00 14.41 A C
+ATOM 782 CG HIS A 100 30.460 9.684 87.613 1.00 24.38 A C
+ATOM 783 ND1 HIS A 100 30.700 8.423 88.155 1.00 27.37 A N
+ATOM 784 CD2 HIS A 100 29.456 10.255 88.345 1.00 30.20 A C
+ATOM 785 CE1 HIS A 100 29.890 8.253 89.190 1.00 27.46 A C
+ATOM 786 NE2 HIS A 100 29.123 9.339 89.323 1.00 27.63 A N
+ATOM 787 N GLN A 101 29.061 11.944 84.848 1.00 13.69 A N
+ATOM 788 CA GLN A 101 27.697 12.330 84.587 1.00 11.97 A C
+ATOM 789 C GLN A 101 26.943 11.281 83.776 1.00 16.13 A C
+ATOM 790 O GLN A 101 27.466 10.573 82.913 1.00 12.09 A O
+ATOM 791 CB GLN A 101 27.595 13.742 83.958 1.00 14.70 A C
+ATOM 792 CG GLN A 101 26.170 14.354 84.031 1.00 9.09 A C
+ATOM 793 CD GLN A 101 26.188 15.862 83.936 1.00 8.80 A C
+ATOM 794 OE1 GLN A 101 27.198 16.452 83.537 1.00 13.91 A O
+ATOM 795 NE2 GLN A 101 25.075 16.497 84.315 1.00 8.52 A N
+ATOM 796 N MET A 102 25.663 11.198 84.045 1.00 13.90 A N
+ATOM 797 CA MET A 102 24.838 10.258 83.349 1.00 12.38 A C
+ATOM 798 C MET A 102 23.577 10.961 82.891 1.00 12.11 A C
+ATOM 799 O MET A 102 22.996 11.742 83.627 1.00 12.36 A O
+ATOM 800 CB MET A 102 24.529 9.128 84.350 1.00 15.94 A C
+ATOM 801 CG MET A 102 23.478 8.130 83.927 1.00 22.27 A C
+ATOM 802 SD MET A 102 21.771 8.761 83.980 1.00 26.41 A S
+ATOM 803 CE MET A 102 21.247 7.857 82.529 1.00 20.76 A C
+ATOM 804 N PHE A 103 23.144 10.602 81.692 1.00 14.86 A N
+ATOM 805 CA PHE A 103 21.922 11.088 81.071 1.00 11.70 A C
+ATOM 806 C PHE A 103 21.121 9.969 80.430 1.00 12.66 A C
+ATOM 807 O PHE A 103 21.652 9.038 79.806 1.00 9.71 A O
+ATOM 808 CB PHE A 103 22.187 12.058 79.934 1.00 11.20 A C
+ATOM 809 CG PHE A 103 23.113 13.199 80.238 1.00 12.24 A C
+ATOM 810 CD1 PHE A 103 22.623 14.338 80.879 1.00 7.41 A C
+ATOM 811 CD2 PHE A 103 24.453 13.160 79.842 1.00 7.80 A C
+ATOM 812 CE1 PHE A 103 23.429 15.451 81.131 1.00 8.30 A C
+ATOM 813 CE2 PHE A 103 25.268 14.265 80.091 1.00 14.01 A C
+ATOM 814 CZ PHE A 103 24.760 15.406 80.722 1.00 8.09 A C
+ATOM 815 N LEU A 104 19.822 10.076 80.639 1.00 14.86 A N
+ATOM 816 CA LEU A 104 18.840 9.179 80.072 1.00 12.01 A C
+ATOM 817 C LEU A 104 17.947 10.018 79.145 1.00 16.17 A C
+ATOM 818 O LEU A 104 17.250 10.930 79.580 1.00 13.69 A O
+ATOM 819 CB LEU A 104 18.025 8.377 81.105 1.00 10.73 A C
+ATOM 820 CG LEU A 104 17.084 7.387 80.397 1.00 17.43 A C
+ATOM 821 CD1 LEU A 104 17.904 6.343 79.666 1.00 14.79 A C
+ATOM 822 CD2 LEU A 104 16.118 6.683 81.347 1.00 8.43 A C
+ATOM 823 N LEU A 105 18.017 9.748 77.847 1.00 11.92 A N
+ATOM 824 CA LEU A 105 17.255 10.486 76.858 1.00 9.15 A C
+ATOM 825 C LEU A 105 16.068 9.706 76.330 1.00 15.51 A C
+ATOM 826 O LEU A 105 16.144 8.500 76.109 1.00 12.52 A O
+ATOM 827 CB LEU A 105 18.116 10.863 75.662 1.00 4.11 A C
+ATOM 828 CG LEU A 105 19.397 11.581 76.017 1.00 12.33 A C
+ATOM 829 CD1 LEU A 105 20.016 12.020 74.685 1.00 10.56 A C
+ATOM 830 CD2 LEU A 105 19.085 12.799 76.894 1.00 10.72 A C
+ATOM 831 N LYS A 106 14.991 10.464 76.122 1.00 20.80 A N
+ATOM 832 CA LYS A 106 13.730 9.987 75.613 1.00 17.98 A C
+ATOM 833 C LYS A 106 13.177 10.899 74.508 1.00 22.95 A C
+ATOM 834 O LYS A 106 13.196 12.155 74.577 1.00 13.30 A O
+ATOM 835 CB LYS A 106 12.714 9.833 76.713 1.00 20.37 A C
+ATOM 836 CG LYS A 106 11.640 8.833 76.320 1.00 32.61 A C
+ATOM 837 CD LYS A 106 10.421 8.926 77.202 1.00 34.43 A C
+ATOM 838 CE LYS A 106 9.634 7.623 77.230 1.00 67.50 A C
+ATOM 839 NZ LYS A 106 8.643 7.580 78.315 1.00 97.14 A N
+ATOM 840 N ASN A 107 12.687 10.252 73.454 1.00 21.97 A N
+ATOM 841 CA ASN A 107 12.130 11.038 72.358 1.00 24.27 A C
+ATOM 842 C ASN A 107 10.662 11.384 72.623 1.00 30.89 A C
+ATOM 843 O ASN A 107 9.771 10.544 72.722 1.00 27.05 A O
+ATOM 844 CB ASN A 107 12.405 10.449 70.969 1.00 23.50 A C
+ATOM 845 CG ASN A 107 12.038 11.415 69.885 1.00 38.78 A C
+ATOM 846 OD1 ASN A 107 12.881 11.872 69.106 1.00 67.23 A O
+ATOM 847 ND2 ASN A 107 10.765 11.753 69.859 1.00 43.35 A N
+ATOM 848 N ILE A 108 10.424 12.657 72.792 1.00 40.71 A N
+ATOM 849 CA ILE A 108 9.088 13.113 73.068 1.00 46.64 A C
+ATOM 850 C ILE A 108 8.741 14.255 72.159 1.00 59.20 A C
+ATOM 851 O ILE A 108 9.415 15.290 72.193 1.00 57.87 A O
+ATOM 852 CB ILE A 108 8.978 13.630 74.477 1.00 51.47 A C
+ATOM 853 CG1 ILE A 108 8.864 12.461 75.432 1.00 55.79 A C
+ATOM 854 CG2 ILE A 108 7.738 14.500 74.558 1.00 47.43 A C
+ATOM 855 CD1 ILE A 108 9.807 12.605 76.617 1.00 69.11 A C
+ATOM 856 N ASN A 109 7.685 14.052 71.375 1.00 63.00 A N
+ATOM 857 CA ASN A 109 7.240 15.077 70.457 1.00 66.87 A C
+ATOM 858 C ASN A 109 8.281 15.282 69.396 1.00 70.68 A C
+ATOM 859 O ASN A 109 8.610 16.436 69.096 1.00 75.85 A O
+ATOM 860 CB ASN A 109 7.087 16.440 71.167 1.00 84.48 A C
+ATOM 861 CG ASN A 109 5.701 16.741 71.706 1.00100.00 A C
+ATOM 862 OD1 ASN A 109 4.695 16.147 71.269 1.00100.00 A O
+ATOM 863 ND2 ASN A 109 5.659 17.684 72.654 1.00100.00 A N
+ATOM 864 N ASP A 110 8.814 14.181 68.877 1.00 61.13 A N
+ATOM 865 CA ASP A 110 9.832 14.287 67.853 1.00 65.27 A C
+ATOM 866 C ASP A 110 11.131 14.852 68.419 1.00 61.55 A C
+ATOM 867 O ASP A 110 12.092 15.167 67.696 1.00 60.72 A O
+ATOM 868 CB ASP A 110 9.340 15.208 66.716 1.00 73.81 A C
+ATOM 869 CG ASP A 110 9.409 14.626 65.324 1.00100.00 A C
+ATOM 870 OD1 ASP A 110 8.479 13.708 65.108 1.00100.00 A O
+ATOM 871 OD2 ASP A 110 10.220 15.001 64.476 1.00100.00 A O
+ATOM 872 N ALA A 111 11.158 14.988 69.733 1.00 49.24 A N
+ATOM 873 CA ALA A 111 12.338 15.530 70.349 1.00 46.87 A C
+ATOM 874 C ALA A 111 12.929 14.663 71.439 1.00 38.20 A C
+ATOM 875 O ALA A 111 12.235 13.962 72.171 1.00 32.29 A O
+ATOM 876 CB ALA A 111 12.039 16.908 70.892 1.00 48.79 A C
+ATOM 877 N TRP A 112 14.247 14.742 71.518 1.00 31.45 A N
+ATOM 878 CA TRP A 112 14.996 14.036 72.519 1.00 28.44 A C
+ATOM 879 C TRP A 112 15.189 14.935 73.722 1.00 33.16 A C
+ATOM 880 O TRP A 112 15.812 15.997 73.626 1.00 34.99 A O
+ATOM 881 CB TRP A 112 16.360 13.600 71.992 1.00 24.56 A C
+ATOM 882 CG TRP A 112 16.186 12.487 71.025 1.00 23.37 A C
+ATOM 883 CD1 TRP A 112 16.221 12.612 69.687 1.00 24.77 A C
+ATOM 884 CD2 TRP A 112 15.912 11.101 71.306 1.00 19.86 A C
+ATOM 885 NE1 TRP A 112 16.010 11.394 69.110 1.00 23.55 A N
+ATOM 886 CE2 TRP A 112 15.803 10.450 70.065 1.00 20.31 A C
+ATOM 887 CE3 TRP A 112 15.779 10.357 72.471 1.00 19.31 A C
+ATOM 888 CZ2 TRP A 112 15.577 9.085 69.953 1.00 16.73 A C
+ATOM 889 CZ3 TRP A 112 15.540 9.005 72.369 1.00 22.45 A C
+ATOM 890 CH2 TRP A 112 15.440 8.380 71.126 1.00 22.85 A C
+ATOM 891 N VAL A 113 14.630 14.485 74.836 1.00 23.21 A N
+ATOM 892 CA VAL A 113 14.715 15.191 76.092 1.00 21.09 A C
+ATOM 893 C VAL A 113 15.358 14.312 77.145 1.00 19.24 A C
+ATOM 894 O VAL A 113 15.441 13.090 77.023 1.00 15.13 A O
+ATOM 895 CB VAL A 113 13.358 15.675 76.584 1.00 24.17 A C
+ATOM 896 CG1 VAL A 113 12.776 16.686 75.613 1.00 22.64 A C
+ATOM 897 CG2 VAL A 113 12.410 14.493 76.724 1.00 22.86 A C
+ATOM 898 N CYS A 114 15.800 14.989 78.186 1.00 15.11 A N
+ATOM 899 CA CYS A 114 16.456 14.371 79.303 1.00 13.29 A C
+ATOM 900 C CYS A 114 15.509 14.177 80.470 1.00 10.87 A C
+ATOM 901 O CYS A 114 15.014 15.136 81.049 1.00 19.39 A O
+ATOM 902 CB CYS A 114 17.664 15.237 79.729 1.00 12.14 A C
+ATOM 903 SG CYS A 114 18.529 14.448 81.099 1.00 15.29 A S
+ATOM 904 N THR A 115 15.272 12.933 80.827 1.00 9.71 A N
+ATOM 905 CA THR A 115 14.391 12.617 81.944 1.00 11.68 A C
+ATOM 906 C THR A 115 15.145 12.344 83.254 1.00 13.16 A C
+ATOM 907 O THR A 115 14.594 12.431 84.347 1.00 13.05 A O
+ATOM 908 CB THR A 115 13.537 11.371 81.599 1.00 21.76 A C
+ATOM 909 OG1 THR A 115 14.350 10.205 81.507 1.00 12.61 A O
+ATOM 910 CG2 THR A 115 12.788 11.590 80.290 1.00 17.61 A C
+ATOM 911 N ASN A 116 16.403 11.962 83.131 1.00 8.37 A N
+ATOM 912 CA ASN A 116 17.233 11.610 84.280 1.00 7.93 A C
+ATOM 913 C ASN A 116 18.643 12.071 84.056 1.00 11.69 A C
+ATOM 914 O ASN A 116 19.231 11.817 83.002 1.00 9.99 A O
+ATOM 915 CB ASN A 116 17.267 10.091 84.504 1.00 6.12 A C
+ATOM 916 CG ASN A 116 15.932 9.484 84.940 1.00 9.58 A C
+ATOM 917 OD1 ASN A 116 15.621 9.311 86.142 1.00 18.24 A O
+ATOM 918 ND2 ASN A 116 15.144 9.135 83.958 1.00 6.39 A N
+ATOM 919 N ASP A 117 19.145 12.759 85.070 1.00 10.84 A N
+ATOM 920 CA ASP A 117 20.471 13.336 85.094 1.00 5.18 A C
+ATOM 921 C ASP A 117 21.075 13.164 86.462 1.00 8.10 A C
+ATOM 922 O ASP A 117 20.463 13.555 87.474 1.00 12.31 A O
+ATOM 923 CB ASP A 117 20.334 14.824 84.792 1.00 2.33 A C
+ATOM 924 CG ASP A 117 21.654 15.533 84.623 1.00 17.43 A C
+ATOM 925 OD1 ASP A 117 22.750 15.046 84.880 1.00 12.05 A O
+ATOM 926 OD2 ASP A 117 21.491 16.766 84.177 1.00 11.63 A O
+ATOM 927 N MET A 118 22.241 12.520 86.475 1.00 6.68 A N
+ATOM 928 CA MET A 118 23.014 12.272 87.702 1.00 10.76 A C
+ATOM 929 C MET A 118 24.439 12.816 87.556 1.00 15.44 A C
+ATOM 930 O MET A 118 25.151 12.516 86.584 1.00 9.57 A O
+ATOM 931 CB MET A 118 23.151 10.811 88.099 1.00 11.64 A C
+ATOM 932 CG MET A 118 21.871 10.064 88.315 1.00 20.67 A C
+ATOM 933 SD MET A 118 22.263 8.390 88.878 1.00 27.44 A S
+ATOM 934 CE MET A 118 20.763 8.070 89.826 1.00 24.08 A C
+ATOM 935 N PHE A 119 24.842 13.635 88.524 1.00 8.70 A N
+ATOM 936 CA PHE A 119 26.153 14.231 88.491 1.00 5.30 A C
+ATOM 937 C PHE A 119 26.809 14.077 89.825 1.00 13.01 A C
+ATOM 938 O PHE A 119 26.202 14.307 90.868 1.00 17.05 A O
+ATOM 939 CB PHE A 119 26.051 15.732 88.171 1.00 8.18 A C
+ATOM 940 CG PHE A 119 27.332 16.504 88.327 1.00 5.44 A C
+ATOM 941 CD1 PHE A 119 28.203 16.646 87.249 1.00 12.13 A C
+ATOM 942 CD2 PHE A 119 27.664 17.113 89.537 1.00 14.10 A C
+ATOM 943 CE1 PHE A 119 29.395 17.362 87.366 1.00 15.41 A C
+ATOM 944 CE2 PHE A 119 28.846 17.843 89.679 1.00 13.33 A C
+ATOM 945 CZ PHE A 119 29.705 17.962 88.585 1.00 10.21 A C
+ATOM 946 N ARG A 120 28.059 13.684 89.753 1.00 5.54 A N
+ATOM 947 CA ARG A 120 28.863 13.503 90.921 1.00 9.06 A C
+ATOM 948 C ARG A 120 30.332 13.854 90.649 1.00 19.31 A C
+ATOM 949 O ARG A 120 30.934 13.438 89.650 1.00 15.35 A O
+ATOM 950 CB ARG A 120 28.746 12.087 91.471 1.00 13.69 A C
+ATOM 951 CG ARG A 120 29.599 11.959 92.708 1.00 18.97 A C
+ATOM 952 CD ARG A 120 29.328 10.743 93.550 1.00 7.40 A C
+ATOM 953 NE ARG A 120 28.042 10.743 94.260 1.00 12.63 A N
+ATOM 954 CZ ARG A 120 27.762 11.316 95.424 1.00 12.42 A C
+ATOM 955 NH1 ARG A 120 28.625 12.006 96.114 1.00 13.15 A N
+ATOM 956 NH2 ARG A 120 26.573 11.177 95.951 1.00 11.88 A N
+ATOM 957 N LEU A 121 30.908 14.617 91.576 1.00 15.57 A N
+ATOM 958 CA LEU A 121 32.311 15.019 91.488 1.00 18.49 A C
+ATOM 959 C LEU A 121 33.266 13.979 92.037 1.00 18.92 A C
+ATOM 960 O LEU A 121 32.950 13.273 93.001 1.00 18.81 A O
+ATOM 961 CB LEU A 121 32.559 16.269 92.315 1.00 17.45 A C
+ATOM 962 CG LEU A 121 32.230 17.510 91.530 1.00 27.70 A C
+ATOM 963 CD1 LEU A 121 32.155 18.692 92.485 1.00 31.12 A C
+ATOM 964 CD2 LEU A 121 33.271 17.718 90.431 1.00 28.51 A C
+ATOM 965 N ALA A 122 34.447 13.892 91.432 1.00 21.67 A N
+ATOM 966 CA ALA A 122 35.457 12.958 91.937 1.00 26.35 A C
+ATOM 967 C ALA A 122 36.305 13.706 92.952 1.00 39.02 A C
+ATOM 968 O ALA A 122 36.982 14.665 92.596 1.00 40.99 A O
+ATOM 969 CB ALA A 122 36.369 12.425 90.852 1.00 27.25 A C
+ATOM 970 N LEU A 123 36.239 13.291 94.217 1.00 36.94 A N
+ATOM 971 CA LEU A 123 36.990 13.935 95.290 1.00 35.58 A C
+ATOM 972 C LEU A 123 38.444 13.501 95.377 1.00 34.53 A C
+ATOM 973 O LEU A 123 38.789 12.347 95.125 1.00 37.18 A O
+ATOM 974 CB LEU A 123 36.311 13.767 96.666 1.00 33.58 A C
+ATOM 975 CG LEU A 123 34.952 14.463 96.712 1.00 42.70 A C
+ATOM 976 CD1 LEU A 123 34.442 14.594 98.136 1.00 41.43 A C
+ATOM 977 CD2 LEU A 123 35.030 15.844 96.075 1.00 51.65 A C
+ATOM 978 N HIS A 124 39.305 14.435 95.744 1.00 29.58 A N
+ATOM 979 CA HIS A 124 40.700 14.082 95.896 1.00 34.36 A C
+ATOM 980 C HIS A 124 40.894 13.296 97.198 1.00 31.92 A C
+ATOM 981 O HIS A 124 40.408 13.693 98.242 1.00 27.29 A O
+ATOM 982 CB HIS A 124 41.587 15.330 95.870 1.00 40.44 A C
+ATOM 983 CG HIS A 124 43.062 15.031 95.834 1.00 51.86 A C
+ATOM 984 ND1 HIS A 124 43.916 15.701 94.961 1.00 57.29 A N
+ATOM 985 CD2 HIS A 124 43.817 14.155 96.561 1.00 56.66 A C
+ATOM 986 CE1 HIS A 124 45.142 15.222 95.169 1.00 57.40 A C
+ATOM 987 NE2 HIS A 124 45.117 14.289 96.122 1.00 57.03 A N
+ATOM 988 N ASN A 125 41.539 12.140 97.144 1.00 40.33 A N
+ATOM 989 CA ASN A 125 41.750 11.387 98.368 1.00 52.53 A C
+ATOM 990 C ASN A 125 42.836 12.106 99.144 1.00 72.08 A C
+ATOM 991 O ASN A 125 44.000 12.167 98.732 1.00 70.30 A O
+ATOM 992 CB ASN A 125 42.087 9.885 98.186 1.00 68.36 A C
+ATOM 993 CG ASN A 125 42.899 9.547 96.941 1.00100.00 A C
+ATOM 994 OD1 ASN A 125 43.548 10.405 96.331 1.00100.00 A O
+ATOM 995 ND2 ASN A 125 42.876 8.273 96.559 1.00100.00 A N
+ATOM 996 N PHE A 126 42.446 12.691 100.266 1.00 75.77 A N
+ATOM 997 CA PHE A 126 43.397 13.445 101.053 1.00 70.09 A C
+ATOM 998 C PHE A 126 44.094 12.665 102.170 1.00 85.01 A C
+ATOM 999 O PHE A 126 43.485 12.043 103.047 1.00 89.04 A O
+ATOM 1000 CB PHE A 126 42.844 14.844 101.407 1.00 61.70 A C
+ATOM 1001 CG PHE A 126 43.352 15.872 100.425 1.00 48.04 A C
+ATOM 1002 CD1 PHE A 126 44.723 15.900 100.179 1.00 44.54 A C
+ATOM 1003 CD2 PHE A 126 42.525 16.783 99.759 1.00 32.92 A C
+ATOM 1004 CE1 PHE A 126 45.269 16.829 99.294 1.00 44.55 A C
+ATOM 1005 CE2 PHE A 126 43.052 17.727 98.878 1.00 32.73 A C
+ATOM 1006 CZ PHE A 126 44.430 17.741 98.649 1.00 38.82 A C
+TER 1007 PHE A 126
+ATOM 1010 N LYS A 204 14.695 5.019 103.691 1.00 32.14 A N
+ATOM 1011 CA LYS A 204 15.289 5.176 102.358 1.00 31.28 A C
+ATOM 1012 C LYS A 204 14.264 4.863 101.262 1.00 22.46 A C
+ATOM 1013 O LYS A 204 13.513 3.897 101.402 1.00 17.45 A O
+ATOM 1014 CB LYS A 204 16.427 4.169 102.208 1.00 33.87 A C
+ATOM 1015 CG LYS A 204 17.819 4.718 102.444 1.00 82.88 A C
+ATOM 1016 CD LYS A 204 18.894 3.681 102.127 1.00100.00 A C
+ATOM 1017 CE LYS A 204 20.321 4.168 102.368 1.00100.00 A C
+ATOM 1018 NZ LYS A 204 20.624 5.472 101.744 1.00100.00 A N
+ATOM 1019 N PRO A 205 14.222 5.641 100.164 1.00 19.84 A N
+ATOM 1020 CA PRO A 205 13.258 5.371 99.115 1.00 15.28 A C
+ATOM 1021 C PRO A 205 13.434 4.001 98.467 1.00 18.98 A C
+ATOM 1022 O PRO A 205 14.513 3.378 98.488 1.00 17.57 A O
+ATOM 1023 CB PRO A 205 13.339 6.488 98.100 1.00 17.10 A C
+ATOM 1024 CG PRO A 205 14.588 7.263 98.428 1.00 18.18 A C
+ATOM 1025 CD PRO A 205 15.203 6.638 99.676 1.00 19.11 A C
+ATOM 1026 N ILE A 206 12.306 3.524 97.938 1.00 11.57 A N
+ATOM 1027 CA ILE A 206 12.237 2.227 97.317 1.00 12.49 A C
+ATOM 1028 C ILE A 206 13.326 1.989 96.287 1.00 11.28 A C
+ATOM 1029 O ILE A 206 13.887 0.907 96.258 1.00 9.94 A O
+ATOM 1030 CB ILE A 206 10.838 1.896 96.771 1.00 15.95 A C
+ATOM 1031 CG1 ILE A 206 10.815 0.460 96.298 1.00 12.42 A C
+ATOM 1032 CG2 ILE A 206 10.454 2.799 95.604 1.00 9.40 A C
+ATOM 1033 CD1 ILE A 206 9.414 -0.020 95.944 1.00 12.91 A C
+ATOM 1034 N TRP A 207 13.625 2.995 95.455 1.00 10.48 A N
+ATOM 1035 CA TRP A 207 14.623 2.819 94.420 1.00 8.77 A C
+ATOM 1036 C TRP A 207 16.020 2.657 94.958 1.00 10.69 A C
+ATOM 1037 O TRP A 207 16.827 1.927 94.402 1.00 9.60 A O
+ATOM 1038 CB TRP A 207 14.537 3.875 93.328 1.00 4.99 A C
+ATOM 1039 CG TRP A 207 14.706 5.221 93.896 1.00 7.50 A C
+ATOM 1040 CD1 TRP A 207 15.875 5.883 94.026 1.00 9.22 A C
+ATOM 1041 CD2 TRP A 207 13.680 6.122 94.331 1.00 11.78 A C
+ATOM 1042 NE1 TRP A 207 15.667 7.140 94.540 1.00 6.40 A N
+ATOM 1043 CE2 TRP A 207 14.326 7.328 94.733 1.00 10.98 A C
+ATOM 1044 CE3 TRP A 207 12.282 6.058 94.373 1.00 14.24 A C
+ATOM 1045 CZ2 TRP A 207 13.605 8.449 95.186 1.00 10.55 A C
+ATOM 1046 CZ3 TRP A 207 11.571 7.156 94.830 1.00 13.38 A C
+ATOM 1047 CH2 TRP A 207 12.223 8.338 95.228 1.00 14.00 A C
+ATOM 1048 N GLU A 208 16.283 3.306 96.074 1.00 13.20 A N
+ATOM 1049 CA GLU A 208 17.572 3.162 96.714 1.00 12.10 A C
+ATOM 1050 C GLU A 208 17.705 1.777 97.320 1.00 10.42 A C
+ATOM 1051 O GLU A 208 18.745 1.156 97.268 1.00 10.78 A O
+ATOM 1052 CB GLU A 208 17.760 4.172 97.824 1.00 12.21 A C
+ATOM 1053 CG GLU A 208 18.123 5.547 97.287 1.00 28.82 A C
+ATOM 1054 CD GLU A 208 18.639 6.382 98.415 1.00 45.22 A C
+ATOM 1055 OE1 GLU A 208 19.272 5.668 99.309 1.00 44.83 A O
+ATOM 1056 OE2 GLU A 208 18.475 7.578 98.487 1.00 57.34 A O
+ATOM 1057 N GLN A 209 16.632 1.262 97.887 1.00 9.46 A N
+ATOM 1058 CA GLN A 209 16.686 -0.086 98.437 1.00 12.02 A C
+ATOM 1059 C GLN A 209 17.036 -1.155 97.374 1.00 17.88 A C
+ATOM 1060 O GLN A 209 17.891 -2.032 97.559 1.00 17.44 A O
+ATOM 1061 CB GLN A 209 15.367 -0.399 99.157 1.00 9.54 A C
+ATOM 1062 CG GLN A 209 15.143 0.595 100.311 1.00 27.81 A C
+ATOM 1063 CD GLN A 209 13.872 0.270 101.064 1.00 33.90 A C
+ATOM 1064 OE1 GLN A 209 13.597 -0.888 101.372 1.00 22.99 A O
+ATOM 1065 NE2 GLN A 209 13.057 1.281 101.313 1.00 29.00 A N
+ATOM 1066 N ILE A 210 16.379 -1.075 96.226 1.00 13.45 A N
+ATOM 1067 CA ILE A 210 16.606 -1.981 95.105 1.00 10.21 A C
+ATOM 1068 C ILE A 210 18.033 -1.805 94.533 1.00 13.26 A C
+ATOM 1069 O ILE A 210 18.763 -2.769 94.318 1.00 12.21 A O
+ATOM 1070 CB ILE A 210 15.518 -1.732 94.033 1.00 16.96 A C
+ATOM 1071 CG1 ILE A 210 14.143 -2.111 94.582 1.00 22.69 A C
+ATOM 1072 CG2 ILE A 210 15.793 -2.482 92.733 1.00 6.24 A C
+ATOM 1073 CD1 ILE A 210 12.984 -1.550 93.763 1.00 8.23 A C
+ATOM 1074 N GLY A 211 18.436 -0.546 94.290 1.00 14.13 A N
+ATOM 1075 CA GLY A 211 19.744 -0.262 93.732 1.00 10.77 A C
+ATOM 1076 C GLY A 211 20.858 -0.810 94.610 1.00 13.40 A C
+ATOM 1077 O GLY A 211 21.771 -1.467 94.143 1.00 19.26 A O
+ATOM 1078 N SER A 212 20.787 -0.514 95.894 1.00 11.19 A N
+ATOM 1079 CA SER A 212 21.776 -0.963 96.872 1.00 9.72 A C
+ATOM 1080 C SER A 212 21.938 -2.460 96.861 1.00 8.64 A C
+ATOM 1081 O SER A 212 23.053 -2.960 96.827 1.00 18.52 A O
+ATOM 1082 CB SER A 212 21.395 -0.552 98.294 1.00 6.80 A C
+ATOM 1083 OG SER A 212 20.781 0.708 98.283 1.00 39.71 A O
+ATOM 1084 N SER A 213 20.808 -3.175 96.880 1.00 8.91 A N
+ATOM 1085 CA SER A 213 20.870 -4.612 96.843 1.00 9.46 A C
+ATOM 1086 C SER A 213 21.491 -5.132 95.570 1.00 12.87 A C
+ATOM 1087 O SER A 213 22.235 -6.115 95.568 1.00 19.67 A O
+ATOM 1088 CB SER A 213 19.469 -5.228 96.915 1.00 8.83 A C
+ATOM 1089 OG SER A 213 18.903 -4.845 98.132 1.00 34.83 A O
+ATOM 1090 N PHE A 214 21.113 -4.518 94.467 1.00 7.99 A N
+ATOM 1091 CA PHE A 214 21.611 -5.036 93.208 1.00 7.71 A C
+ATOM 1092 C PHE A 214 23.118 -4.946 93.152 1.00 15.21 A C
+ATOM 1093 O PHE A 214 23.822 -5.897 92.755 1.00 12.97 A O
+ATOM 1094 CB PHE A 214 20.928 -4.350 92.006 1.00 8.19 A C
+ATOM 1095 CG PHE A 214 21.648 -4.773 90.755 1.00 13.02 A C
+ATOM 1096 CD1 PHE A 214 22.755 -4.055 90.304 1.00 12.31 A C
+ATOM 1097 CD2 PHE A 214 21.255 -5.913 90.055 1.00 20.92 A C
+ATOM 1098 CE1 PHE A 214 23.471 -4.462 89.177 1.00 13.56 A C
+ATOM 1099 CE2 PHE A 214 21.953 -6.326 88.918 1.00 18.81 A C
+ATOM 1100 CZ PHE A 214 23.072 -5.609 88.494 1.00 10.31 A C
+ATOM 1101 N ILE A 215 23.609 -3.775 93.581 1.00 11.47 A N
+ATOM 1102 CA ILE A 215 25.055 -3.566 93.571 1.00 15.59 A C
+ATOM 1103 C ILE A 215 25.798 -4.509 94.507 1.00 9.79 A C
+ATOM 1104 O ILE A 215 26.834 -5.062 94.167 1.00 5.64 A O
+ATOM 1105 CB ILE A 215 25.589 -2.130 93.483 1.00 19.00 A C
+ATOM 1106 CG1 ILE A 215 25.300 -1.322 94.714 1.00 21.42 A C
+ATOM 1107 CG2 ILE A 215 25.095 -1.352 92.266 1.00 10.31 A C
+ATOM 1108 CD1 ILE A 215 25.062 0.136 94.339 1.00 60.71 A C
+ATOM 1109 N GLN A 216 25.211 -4.644 95.685 1.00 9.03 A N
+ATOM 1110 CA GLN A 216 25.764 -5.620 96.615 1.00 11.72 A C
+ATOM 1111 C GLN A 216 25.875 -6.995 95.967 1.00 18.34 A C
+ATOM 1112 O GLN A 216 26.885 -7.638 95.936 1.00 17.79 A O
+ATOM 1113 CB GLN A 216 24.910 -5.694 97.882 1.00 12.91 A C
+ATOM 1114 CG GLN A 216 25.532 -6.513 99.000 1.00 26.38 A C
+ATOM 1115 CD GLN A 216 24.650 -6.580 100.232 1.00 27.76 A C
+ATOM 1116 OE1 GLN A 216 23.559 -6.011 100.257 1.00 65.89 A O
+ATOM 1117 NE2 GLN A 216 24.924 -7.219 101.364 1.00 91.48 A N
+ATOM 1118 N HIS A 217 24.771 -7.335 95.287 1.00 15.32 A N
+ATOM 1119 CA HIS A 217 24.764 -8.595 94.599 1.00 10.40 A C
+ATOM 1120 C HIS A 217 25.829 -8.673 93.522 1.00 12.53 A C
+ATOM 1121 O HIS A 217 26.618 -9.604 93.404 1.00 9.89 A O
+ATOM 1122 CB HIS A 217 23.399 -8.899 93.985 1.00 7.97 A C
+ATOM 1123 CG HIS A 217 23.337 -10.330 93.570 1.00 13.47 A C
+ATOM 1124 ND1 HIS A 217 22.163 -10.970 93.256 1.00 13.81 A N
+ATOM 1125 CD2 HIS A 217 24.326 -11.260 93.470 1.00 22.46 A C
+ATOM 1126 CE1 HIS A 217 22.432 -12.213 92.936 1.00 15.61 A C
+ATOM 1127 NE2 HIS A 217 23.731 -12.430 93.079 1.00 21.21 A N
+ATOM 1128 N TYR A 218 25.845 -7.661 92.709 1.00 11.20 A N
+ATOM 1129 CA TYR A 218 26.803 -7.632 91.639 1.00 10.58 A C
+ATOM 1130 C TYR A 218 28.272 -7.727 92.047 1.00 7.53 A C
+ATOM 1131 O TYR A 218 29.070 -8.515 91.507 1.00 7.69 A O
+ATOM 1132 CB TYR A 218 26.528 -6.391 90.771 1.00 9.09 A C
+ATOM 1133 CG TYR A 218 27.502 -6.243 89.618 1.00 16.59 A C
+ATOM 1134 CD1 TYR A 218 28.706 -5.566 89.791 1.00 12.69 A C
+ATOM 1135 CD2 TYR A 218 27.206 -6.730 88.343 1.00 19.22 A C
+ATOM 1136 CE1 TYR A 218 29.602 -5.386 88.735 1.00 10.66 A C
+ATOM 1137 CE2 TYR A 218 28.091 -6.569 87.276 1.00 17.44 A C
+ATOM 1138 CZ TYR A 218 29.301 -5.902 87.476 1.00 22.98 A C
+ATOM 1139 OH TYR A 218 30.177 -5.729 86.436 1.00 21.20 A O
+ATOM 1140 N TYR A 219 28.685 -6.866 92.961 1.00 6.50 A N
+ATOM 1141 CA TYR A 219 30.090 -6.914 93.335 1.00 10.42 A C
+ATOM 1142 C TYR A 219 30.478 -8.148 94.106 1.00 16.22 A C
+ATOM 1143 O TYR A 219 31.620 -8.566 94.045 1.00 13.61 A O
+ATOM 1144 CB TYR A 219 30.541 -5.674 94.063 1.00 12.68 A C
+ATOM 1145 CG TYR A 219 30.493 -4.549 93.083 1.00 16.70 A C
+ATOM 1146 CD1 TYR A 219 31.439 -4.473 92.065 1.00 11.53 A C
+ATOM 1147 CD2 TYR A 219 29.493 -3.583 93.150 1.00 18.16 A C
+ATOM 1148 CE1 TYR A 219 31.392 -3.438 91.131 1.00 11.73 A C
+ATOM 1149 CE2 TYR A 219 29.431 -2.546 92.216 1.00 8.10 A C
+ATOM 1150 CZ TYR A 219 30.389 -2.471 91.209 1.00 17.12 A C
+ATOM 1151 OH TYR A 219 30.354 -1.443 90.292 1.00 13.15 A O
+ATOM 1152 N GLN A 220 29.534 -8.715 94.846 1.00 12.63 A N
+ATOM 1153 CA GLN A 220 29.802 -9.923 95.600 1.00 14.20 A C
+ATOM 1154 C GLN A 220 30.130 -11.039 94.624 1.00 19.57 A C
+ATOM 1155 O GLN A 220 31.080 -11.815 94.805 1.00 17.32 A O
+ATOM 1156 CB GLN A 220 28.583 -10.323 96.447 1.00 17.57 A C
+ATOM 1157 CG GLN A 220 28.872 -11.394 97.513 1.00 38.02 A C
+ATOM 1158 CD GLN A 220 27.721 -11.573 98.492 1.00 37.50 A C
+ATOM 1159 OE1 GLN A 220 27.412 -10.682 99.299 1.00 40.82 A O
+ATOM 1160 NE2 GLN A 220 27.120 -12.757 98.447 1.00 20.84 A N
+ATOM 1161 N LEU A 221 29.323 -11.111 93.561 1.00 12.48 A N
+ATOM 1162 CA LEU A 221 29.551 -12.121 92.556 1.00 11.44 A C
+ATOM 1163 C LEU A 221 30.864 -11.834 91.853 1.00 18.67 A C
+ATOM 1164 O LEU A 221 31.710 -12.695 91.695 1.00 18.13 A O
+ATOM 1165 CB LEU A 221 28.421 -12.098 91.533 1.00 12.47 A C
+ATOM 1166 CG LEU A 221 27.303 -13.066 91.848 1.00 26.62 A C
+ATOM 1167 CD1 LEU A 221 26.291 -13.041 90.711 1.00 23.81 A C
+ATOM 1168 CD2 LEU A 221 27.873 -14.477 91.958 1.00 32.61 A C
+ATOM 1169 N PHE A 222 31.036 -10.592 91.423 1.00 16.55 A N
+ATOM 1170 CA PHE A 222 32.248 -10.193 90.740 1.00 12.38 A C
+ATOM 1171 C PHE A 222 33.536 -10.570 91.470 1.00 24.61 A C
+ATOM 1172 O PHE A 222 34.496 -11.085 90.887 1.00 20.20 A O
+ATOM 1173 CB PHE A 222 32.224 -8.687 90.536 1.00 11.72 A C
+ATOM 1174 CG PHE A 222 32.961 -8.290 89.298 1.00 13.14 A C
+ATOM 1175 CD1 PHE A 222 34.335 -8.490 89.186 1.00 18.75 A C
+ATOM 1176 CD2 PHE A 222 32.285 -7.712 88.221 1.00 23.27 A C
+ATOM 1177 CE1 PHE A 222 35.022 -8.143 88.021 1.00 22.69 A C
+ATOM 1178 CE2 PHE A 222 32.961 -7.337 87.056 1.00 25.69 A C
+ATOM 1179 CZ PHE A 222 34.334 -7.570 86.949 1.00 20.19 A C
+ATOM 1180 N ASP A 223 33.553 -10.248 92.759 1.00 19.69 A N
+ATOM 1181 CA ASP A 223 34.674 -10.474 93.639 1.00 19.38 A C
+ATOM 1182 C ASP A 223 34.834 -11.916 94.071 1.00 24.80 A C
+ATOM 1183 O ASP A 223 35.901 -12.313 94.504 1.00 23.02 A O
+ATOM 1184 CB ASP A 223 34.656 -9.518 94.852 1.00 15.64 A C
+ATOM 1185 CG ASP A 223 34.833 -8.107 94.358 1.00 13.46 A C
+ATOM 1186 OD1 ASP A 223 35.046 -7.860 93.191 1.00 19.78 A O
+ATOM 1187 OD2 ASP A 223 34.709 -7.177 95.280 1.00 22.21 A O
+ATOM 1188 N ASN A 224 33.782 -12.707 93.970 1.00 23.41 A N
+ATOM 1189 CA ASN A 224 33.850 -14.116 94.343 1.00 23.73 A C
+ATOM 1190 C ASN A 224 33.757 -15.082 93.145 1.00 39.37 A C
+ATOM 1191 O ASN A 224 34.776 -15.624 92.710 1.00 44.89 A O
+ATOM 1192 CB ASN A 224 33.022 -14.478 95.590 1.00 20.18 A C
+ATOM 1193 CG ASN A 224 33.387 -13.609 96.807 1.00 26.44 A C
+ATOM 1194 OD1 ASN A 224 34.381 -13.860 97.500 1.00 77.63 A O
+ATOM 1195 ND2 ASN A 224 32.601 -12.562 97.074 1.00 33.59 A N
+ATOM 1196 N ASP A 225 32.568 -15.290 92.566 1.00 39.57 A N
+ATOM 1197 CA ASP A 225 32.461 -16.177 91.402 1.00 37.74 A C
+ATOM 1198 C ASP A 225 31.953 -15.465 90.170 1.00 26.89 A C
+ATOM 1199 O ASP A 225 30.752 -15.486 89.885 1.00 21.51 A O
+ATOM 1200 CB ASP A 225 31.691 -17.494 91.612 1.00 40.95 A C
+ATOM 1201 CG ASP A 225 32.150 -18.571 90.649 1.00 48.72 A C
+ATOM 1202 OD1 ASP A 225 32.606 -18.356 89.533 1.00 38.72 A O
+ATOM 1203 OD2 ASP A 225 32.039 -19.770 91.157 1.00 86.10 A O
+ATOM 1204 N ARG A 226 32.875 -14.842 89.437 1.00 26.15 A N
+ATOM 1205 CA ARG A 226 32.494 -14.095 88.256 1.00 29.45 A C
+ATOM 1206 C ARG A 226 31.892 -14.856 87.096 1.00 28.54 A C
+ATOM 1207 O ARG A 226 31.385 -14.270 86.157 1.00 28.99 A O
+ATOM 1208 CB ARG A 226 33.418 -12.959 87.855 1.00 21.21 A C
+ATOM 1209 CG ARG A 226 34.686 -13.401 87.179 1.00 28.04 A C
+ATOM 1210 CD ARG A 226 35.668 -12.239 87.087 1.00 28.94 A C
+ATOM 1211 NE ARG A 226 36.839 -12.631 86.335 1.00 42.63 A N
+ATOM 1212 CZ ARG A 226 37.919 -13.125 86.903 1.00 39.13 A C
+ATOM 1213 NH1 ARG A 226 38.013 -13.281 88.224 1.00 35.29 A N
+ATOM 1214 NH2 ARG A 226 38.940 -13.464 86.121 1.00 28.21 A N
+ATOM 1215 N THR A 227 31.931 -16.164 87.158 1.00 26.81 A N
+ATOM 1216 CA THR A 227 31.370 -16.945 86.084 1.00 30.25 A C
+ATOM 1217 C THR A 227 29.895 -17.081 86.299 1.00 27.67 A C
+ATOM 1218 O THR A 227 29.186 -17.614 85.480 1.00 36.18 A O
+ATOM 1219 CB THR A 227 32.044 -18.325 86.058 1.00 43.03 A C
+ATOM 1220 OG1 THR A 227 31.608 -19.087 87.180 1.00 26.61 A O
+ATOM 1221 CG2 THR A 227 33.556 -18.097 86.111 1.00 29.63 A C
+ATOM 1222 N GLN A 228 29.469 -16.582 87.434 1.00 22.10 A N
+ATOM 1223 CA GLN A 228 28.103 -16.617 87.854 1.00 16.67 A C
+ATOM 1224 C GLN A 228 27.377 -15.308 87.640 1.00 13.08 A C
+ATOM 1225 O GLN A 228 26.228 -15.160 88.007 1.00 18.03 A O
+ATOM 1226 CB GLN A 228 28.095 -16.944 89.345 1.00 18.91 A C
+ATOM 1227 CG GLN A 228 28.011 -18.452 89.617 1.00 57.56 A C
+ATOM 1228 CD GLN A 228 28.282 -18.779 91.074 1.00100.00 A C
+ATOM 1229 OE1 GLN A 228 28.589 -17.898 91.896 1.00100.00 A O
+ATOM 1230 NE2 GLN A 228 28.156 -20.061 91.399 1.00100.00 A N
+ATOM 1231 N LEU A 229 28.043 -14.338 87.060 1.00 12.60 A N
+ATOM 1232 CA LEU A 229 27.397 -13.057 86.845 1.00 17.15 A C
+ATOM 1233 C LEU A 229 26.206 -13.093 85.871 1.00 23.64 A C
+ATOM 1234 O LEU A 229 25.336 -12.216 85.885 1.00 18.87 A O
+ATOM 1235 CB LEU A 229 28.431 -11.985 86.461 1.00 16.95 A C
+ATOM 1236 CG LEU A 229 29.089 -11.276 87.658 1.00 18.44 A C
+ATOM 1237 CD1 LEU A 229 30.204 -10.401 87.110 1.00 20.08 A C
+ATOM 1238 CD2 LEU A 229 28.112 -10.371 88.414 1.00 14.81 A C
+ATOM 1239 N GLY A 230 26.166 -14.122 85.025 1.00 21.36 A N
+ATOM 1240 CA GLY A 230 25.098 -14.277 84.045 1.00 17.28 A C
+ATOM 1241 C GLY A 230 23.717 -14.185 84.697 1.00 25.94 A C
+ATOM 1242 O GLY A 230 22.725 -13.749 84.108 1.00 18.95 A O
+ATOM 1243 N ALA A 231 23.678 -14.587 85.949 1.00 22.33 A N
+ATOM 1244 CA ALA A 231 22.453 -14.568 86.711 1.00 25.21 A C
+ATOM 1245 C ALA A 231 21.775 -13.210 86.794 1.00 19.09 A C
+ATOM 1246 O ALA A 231 20.581 -13.121 87.071 1.00 15.86 A O
+ATOM 1247 CB ALA A 231 22.744 -15.068 88.111 1.00 27.26 A C
+ATOM 1248 N ILE A 232 22.526 -12.141 86.588 1.00 13.78 A N
+ATOM 1249 CA ILE A 232 21.880 -10.847 86.709 1.00 18.07 A C
+ATOM 1250 C ILE A 232 21.705 -10.098 85.409 1.00 14.18 A C
+ATOM 1251 O ILE A 232 21.354 -8.931 85.397 1.00 16.83 A O
+ATOM 1252 CB ILE A 232 22.422 -9.945 87.830 1.00 24.90 A C
+ATOM 1253 CG1 ILE A 232 23.934 -9.832 87.793 1.00 22.72 A C
+ATOM 1254 CG2 ILE A 232 21.999 -10.441 89.206 1.00 26.78 A C
+ATOM 1255 CD1 ILE A 232 24.465 -9.514 86.399 1.00 21.13 A C
+ATOM 1256 N TYR A 233 21.929 -10.801 84.319 1.00 10.04 A N
+ATOM 1257 CA TYR A 233 21.799 -10.205 83.015 1.00 12.86 A C
+ATOM 1258 C TYR A 233 20.703 -10.932 82.274 1.00 17.52 A C
+ATOM 1259 O TYR A 233 20.261 -11.964 82.723 1.00 16.36 A O
+ATOM 1260 CB TYR A 233 23.098 -10.406 82.211 1.00 12.57 A C
+ATOM 1261 CG TYR A 233 24.242 -9.529 82.665 1.00 18.50 A C
+ATOM 1262 CD1 TYR A 233 24.146 -8.145 82.526 1.00 19.60 A C
+ATOM 1263 CD2 TYR A 233 25.412 -10.067 83.208 1.00 21.03 A C
+ATOM 1264 CE1 TYR A 233 25.180 -7.301 82.929 1.00 22.85 A C
+ATOM 1265 CE2 TYR A 233 26.470 -9.242 83.597 1.00 17.68 A C
+ATOM 1266 CZ TYR A 233 26.345 -7.860 83.458 1.00 22.88 A C
+ATOM 1267 OH TYR A 233 27.361 -7.042 83.818 1.00 22.42 A O
+ATOM 1268 N ILE A 234 20.303 -10.402 81.132 1.00 17.81 A N
+ATOM 1269 CA ILE A 234 19.310 -11.032 80.296 1.00 13.55 A C
+ATOM 1270 C ILE A 234 20.017 -11.299 78.982 1.00 16.26 A C
+ATOM 1271 O ILE A 234 21.105 -10.750 78.752 1.00 17.76 A O
+ATOM 1272 CB ILE A 234 18.035 -10.201 80.168 1.00 15.18 A C
+ATOM 1273 CG1 ILE A 234 18.361 -8.783 79.771 1.00 14.96 A C
+ATOM 1274 CG2 ILE A 234 17.320 -10.147 81.506 1.00 17.23 A C
+ATOM 1275 CD1 ILE A 234 17.114 -8.011 79.435 1.00 36.03 A C
+ATOM 1276 N ASP A 235 19.432 -12.136 78.132 1.00 10.23 A N
+ATOM 1277 CA ASP A 235 20.070 -12.473 76.879 1.00 15.10 A C
+ATOM 1278 C ASP A 235 20.440 -11.298 76.025 1.00 13.96 A C
+ATOM 1279 O ASP A 235 21.469 -11.307 75.365 1.00 15.98 A O
+ATOM 1280 CB ASP A 235 19.281 -13.531 76.093 1.00 24.32 A C
+ATOM 1281 CG ASP A 235 19.137 -14.769 76.919 1.00 57.62 A C
+ATOM 1282 OD1 ASP A 235 18.253 -14.910 77.743 1.00 78.15 A O
+ATOM 1283 OD2 ASP A 235 20.097 -15.632 76.727 1.00 62.83 A O
+ATOM 1284 N ALA A 236 19.604 -10.278 76.069 1.00 7.07 A N
+ATOM 1285 CA ALA A 236 19.831 -9.088 75.288 1.00 8.22 A C
+ATOM 1286 C ALA A 236 20.509 -7.920 76.024 1.00 11.09 A C
+ATOM 1287 O ALA A 236 20.375 -6.746 75.607 1.00 11.15 A O
+ATOM 1288 CB ALA A 236 18.532 -8.653 74.603 1.00 6.43 A C
+ATOM 1289 N SER A 237 21.245 -8.238 77.087 1.00 9.53 A N
+ATOM 1290 CA SER A 237 21.963 -7.216 77.866 1.00 12.01 A C
+ATOM 1291 C SER A 237 23.080 -6.602 77.015 1.00 16.18 A C
+ATOM 1292 O SER A 237 23.543 -7.191 76.027 1.00 12.67 A O
+ATOM 1293 CB SER A 237 22.514 -7.779 79.175 1.00 7.22 A C
+ATOM 1294 OG SER A 237 21.467 -7.871 80.125 1.00 6.17 A O
+ATOM 1295 N CYS A 238 23.492 -5.395 77.382 1.00 11.10 A N
+ATOM 1296 CA CYS A 238 24.538 -4.708 76.681 1.00 10.61 A C
+ATOM 1297 C CYS A 238 25.594 -4.208 77.673 1.00 15.14 A C
+ATOM 1298 O CYS A 238 25.271 -3.659 78.722 1.00 8.74 A O
+ATOM 1299 CB CYS A 238 23.992 -3.579 75.785 1.00 13.27 A C
+ATOM 1300 SG CYS A 238 25.315 -2.987 74.693 1.00 22.53 A S
+ATOM 1301 N LEU A 239 26.867 -4.433 77.331 1.00 12.68 A N
+ATOM 1302 CA LEU A 239 27.985 -4.026 78.159 1.00 9.54 A C
+ATOM 1303 C LEU A 239 28.983 -3.226 77.390 1.00 11.45 A C
+ATOM 1304 O LEU A 239 29.386 -3.633 76.318 1.00 14.31 A O
+ATOM 1305 CB LEU A 239 28.753 -5.257 78.717 1.00 8.26 A C
+ATOM 1306 CG LEU A 239 30.094 -4.946 79.399 1.00 13.00 A C
+ATOM 1307 CD1 LEU A 239 29.869 -4.138 80.675 1.00 9.42 A C
+ATOM 1308 CD2 LEU A 239 30.750 -6.230 79.882 1.00 13.00 A C
+ATOM 1309 N THR A 240 29.379 -2.092 77.948 1.00 10.88 A N
+ATOM 1310 CA THR A 240 30.451 -1.309 77.351 1.00 8.53 A C
+ATOM 1311 C THR A 240 31.524 -1.316 78.406 1.00 16.88 A C
+ATOM 1312 O THR A 240 31.318 -0.772 79.493 1.00 15.37 A O
+ATOM 1313 CB THR A 240 30.146 0.119 76.923 1.00 9.26 A C
+ATOM 1314 OG1 THR A 240 29.027 0.079 76.076 1.00 15.51 A O
+ATOM 1315 CG2 THR A 240 31.357 0.627 76.142 1.00 5.79 A C
+ATOM 1316 N TRP A 241 32.616 -2.001 78.111 1.00 12.21 A N
+ATOM 1317 CA TRP A 241 33.713 -2.126 79.042 1.00 11.76 A C
+ATOM 1318 C TRP A 241 34.933 -1.385 78.526 1.00 16.66 A C
+ATOM 1319 O TRP A 241 35.546 -1.819 77.556 1.00 13.92 A O
+ATOM 1320 CB TRP A 241 34.021 -3.610 79.216 1.00 9.90 A C
+ATOM 1321 CG TRP A 241 35.051 -3.879 80.250 1.00 14.10 A C
+ATOM 1322 CD1 TRP A 241 36.381 -3.918 80.029 1.00 18.67 A C
+ATOM 1323 CD2 TRP A 241 34.860 -4.188 81.634 1.00 13.08 A C
+ATOM 1324 NE1 TRP A 241 37.042 -4.235 81.182 1.00 18.92 A N
+ATOM 1325 CE2 TRP A 241 36.132 -4.405 82.184 1.00 18.25 A C
+ATOM 1326 CE3 TRP A 241 33.745 -4.291 82.459 1.00 17.72 A C
+ATOM 1327 CZ2 TRP A 241 36.306 -4.733 83.529 1.00 17.94 A C
+ATOM 1328 CZ3 TRP A 241 33.909 -4.602 83.797 1.00 18.06 A C
+ATOM 1329 CH2 TRP A 241 35.182 -4.811 84.325 1.00 15.98 A C
+ATOM 1330 N GLU A 242 35.264 -0.257 79.160 1.00 12.38 A N
+ATOM 1331 CA GLU A 242 36.417 0.544 78.737 1.00 14.70 A C
+ATOM 1332 C GLU A 242 36.310 0.940 77.287 1.00 19.32 A C
+ATOM 1333 O GLU A 242 37.277 0.852 76.535 1.00 18.12 A O
+ATOM 1334 CB GLU A 242 37.768 -0.193 78.900 1.00 14.81 A C
+ATOM 1335 CG GLU A 242 38.395 -0.073 80.314 1.00 37.50 A C
+ATOM 1336 CD GLU A 242 38.387 1.338 80.850 1.00 44.83 A C
+ATOM 1337 OE1 GLU A 242 39.073 2.234 80.395 1.00 29.85 A O
+ATOM 1338 OE2 GLU A 242 37.538 1.519 81.831 1.00 83.12 A O
+ATOM 1339 N GLY A 243 35.138 1.366 76.887 1.00 10.24 A N
+ATOM 1340 CA GLY A 243 34.955 1.759 75.514 1.00 11.72 A C
+ATOM 1341 C GLY A 243 34.714 0.586 74.553 1.00 21.13 A C
+ATOM 1342 O GLY A 243 34.463 0.760 73.378 1.00 21.51 A O
+ATOM 1343 N GLN A 244 34.769 -0.644 74.994 1.00 19.73 A N
+ATOM 1344 CA GLN A 244 34.509 -1.685 74.017 1.00 15.26 A C
+ATOM 1345 C GLN A 244 33.168 -2.367 74.280 1.00 14.33 A C
+ATOM 1346 O GLN A 244 32.859 -2.746 75.399 1.00 16.92 A O
+ATOM 1347 CB GLN A 244 35.652 -2.706 73.980 1.00 19.10 A C
+ATOM 1348 CG GLN A 244 35.762 -3.476 72.650 1.00 67.40 A C
+ATOM 1349 CD GLN A 244 36.682 -4.683 72.750 1.00100.00 A C
+ATOM 1350 OE1 GLN A 244 36.538 -5.651 71.977 1.00 99.94 A O
+ATOM 1351 NE2 GLN A 244 37.621 -4.641 73.709 1.00 54.55 A N
+ATOM 1352 N GLN A 245 32.379 -2.565 73.234 1.00 9.54 A N
+ATOM 1353 CA GLN A 245 31.080 -3.168 73.373 1.00 12.89 A C
+ATOM 1354 C GLN A 245 30.930 -4.688 73.290 1.00 10.64 A C
+ATOM 1355 O GLN A 245 31.470 -5.329 72.420 1.00 17.91 A O
+ATOM 1356 CB GLN A 245 30.120 -2.442 72.444 1.00 19.41 A C
+ATOM 1357 CG GLN A 245 28.781 -2.160 73.112 1.00 21.95 A C
+ATOM 1358 CD GLN A 245 27.956 -1.333 72.182 1.00 34.87 A C
+ATOM 1359 OE1 GLN A 245 27.836 -0.125 72.377 1.00 33.06 A O
+ATOM 1360 NE2 GLN A 245 27.451 -1.969 71.125 1.00 25.08 A N
+ATOM 1361 N PHE A 246 30.188 -5.258 74.247 1.00 11.04 A N
+ATOM 1362 CA PHE A 246 29.884 -6.676 74.384 1.00 11.72 A C
+ATOM 1363 C PHE A 246 28.379 -6.825 74.408 1.00 13.73 A C
+ATOM 1364 O PHE A 246 27.738 -6.365 75.349 1.00 15.05 A O
+ATOM 1365 CB PHE A 246 30.540 -7.347 75.621 1.00 11.21 A C
+ATOM 1366 CG PHE A 246 32.022 -7.213 75.462 1.00 11.96 A C
+ATOM 1367 CD1 PHE A 246 32.669 -6.059 75.916 1.00 12.08 A C
+ATOM 1368 CD2 PHE A 246 32.756 -8.170 74.755 1.00 11.58 A C
+ATOM 1369 CE1 PHE A 246 34.036 -5.863 75.720 1.00 8.95 A C
+ATOM 1370 CE2 PHE A 246 34.129 -8.006 74.555 1.00 10.45 A C
+ATOM 1371 CZ PHE A 246 34.753 -6.851 75.041 1.00 10.16 A C
+ATOM 1372 N GLN A 247 27.846 -7.437 73.344 1.00 11.38 A N
+ATOM 1373 CA GLN A 247 26.416 -7.634 73.177 1.00 7.44 A C
+ATOM 1374 C GLN A 247 25.916 -9.049 73.423 1.00 12.73 A C
+ATOM 1375 O GLN A 247 26.371 -10.033 72.803 1.00 7.08 A O
+ATOM 1376 CB GLN A 247 25.977 -7.114 71.795 1.00 7.91 A C
+ATOM 1377 CG GLN A 247 26.608 -5.749 71.471 1.00 8.81 A C
+ATOM 1378 CD GLN A 247 26.455 -5.350 70.005 1.00 20.47 A C
+ATOM 1379 OE1 GLN A 247 26.675 -4.197 69.616 1.00 21.61 A O
+ATOM 1380 NE2 GLN A 247 26.069 -6.311 69.184 1.00 9.34 A N
+ATOM 1381 N GLY A 248 24.946 -9.112 74.337 1.00 10.33 A N
+ATOM 1382 CA GLY A 248 24.308 -10.364 74.719 1.00 9.70 A C
+ATOM 1383 C GLY A 248 24.993 -11.053 75.895 1.00 13.36 A C
+ATOM 1384 O GLY A 248 26.196 -10.945 76.084 1.00 14.54 A O
+ATOM 1385 N LYS A 249 24.218 -11.804 76.657 1.00 9.70 A N
+ATOM 1386 CA LYS A 249 24.705 -12.534 77.809 1.00 12.53 A C
+ATOM 1387 C LYS A 249 26.012 -13.298 77.608 1.00 19.38 A C
+ATOM 1388 O LYS A 249 26.980 -13.182 78.353 1.00 19.49 A O
+ATOM 1389 CB LYS A 249 23.630 -13.481 78.294 1.00 9.76 A C
+ATOM 1390 CG LYS A 249 23.655 -13.616 79.797 1.00 23.41 A C
+ATOM 1391 CD LYS A 249 23.050 -14.914 80.269 1.00 28.41 A C
+ATOM 1392 CE LYS A 249 21.808 -14.721 81.114 1.00 33.09 A C
+ATOM 1393 NZ LYS A 249 20.808 -15.777 80.871 1.00100.00 A N
+ATOM 1394 N ALA A 250 25.990 -14.144 76.612 1.00 17.83 A N
+ATOM 1395 CA ALA A 250 27.113 -14.978 76.262 1.00 17.45 A C
+ATOM 1396 C ALA A 250 28.377 -14.164 76.043 1.00 13.52 A C
+ATOM 1397 O ALA A 250 29.435 -14.554 76.468 1.00 19.45 A O
+ATOM 1398 CB ALA A 250 26.789 -15.806 75.009 1.00 15.79 A C
+ATOM 1399 N ALA A 251 28.287 -13.055 75.343 1.00 8.36 A N
+ATOM 1400 CA ALA A 251 29.483 -12.263 75.094 1.00 12.43 A C
+ATOM 1401 C ALA A 251 29.935 -11.610 76.378 1.00 15.77 A C
+ATOM 1402 O ALA A 251 31.115 -11.475 76.670 1.00 15.30 A O
+ATOM 1403 CB ALA A 251 29.248 -11.193 74.029 1.00 9.23 A C
+ATOM 1404 N ILE A 252 28.950 -11.193 77.144 1.00 15.44 A N
+ATOM 1405 CA ILE A 252 29.222 -10.519 78.388 1.00 13.84 A C
+ATOM 1406 C ILE A 252 29.944 -11.439 79.350 1.00 16.92 A C
+ATOM 1407 O ILE A 252 31.050 -11.157 79.816 1.00 15.27 A O
+ATOM 1408 CB ILE A 252 27.954 -9.901 78.955 1.00 14.71 A C
+ATOM 1409 CG1 ILE A 252 27.515 -8.729 78.081 1.00 8.33 A C
+ATOM 1410 CG2 ILE A 252 28.170 -9.403 80.382 1.00 7.85 A C
+ATOM 1411 CD1 ILE A 252 26.198 -8.165 78.587 1.00 12.02 A C
+ATOM 1412 N VAL A 253 29.313 -12.565 79.610 1.00 12.93 A N
+ATOM 1413 CA VAL A 253 29.900 -13.526 80.510 1.00 15.18 A C
+ATOM 1414 C VAL A 253 31.323 -13.962 80.139 1.00 21.95 A C
+ATOM 1415 O VAL A 253 32.176 -14.094 81.013 1.00 18.09 A O
+ATOM 1416 CB VAL A 253 28.959 -14.683 80.830 1.00 15.64 A C
+ATOM 1417 CG1 VAL A 253 29.583 -15.590 81.890 1.00 16.88 A C
+ATOM 1418 CG2 VAL A 253 27.644 -14.129 81.354 1.00 12.42 A C
+ATOM 1419 N GLU A 254 31.588 -14.175 78.849 1.00 13.04 A N
+ATOM 1420 CA GLU A 254 32.909 -14.602 78.411 1.00 11.59 A C
+ATOM 1421 C GLU A 254 33.959 -13.545 78.725 1.00 13.30 A C
+ATOM 1422 O GLU A 254 35.049 -13.803 79.209 1.00 16.71 A O
+ATOM 1423 CB GLU A 254 32.907 -14.952 76.902 1.00 14.82 A C
+ATOM 1424 CG GLU A 254 34.298 -14.928 76.233 1.00 36.22 A C
+ATOM 1425 CD GLU A 254 35.026 -16.239 76.387 1.00 37.52 A C
+ATOM 1426 OE1 GLU A 254 34.288 -17.141 76.970 1.00 26.19 A O
+ATOM 1427 OE2 GLU A 254 36.177 -16.439 76.033 1.00100.00 A O
+ATOM 1428 N LYS A 255 33.586 -12.342 78.426 1.00 5.35 A N
+ATOM 1429 CA LYS A 255 34.423 -11.203 78.627 1.00 13.17 A C
+ATOM 1430 C LYS A 255 34.873 -11.089 80.073 1.00 23.01 A C
+ATOM 1431 O LYS A 255 36.063 -10.966 80.339 1.00 21.33 A O
+ATOM 1432 CB LYS A 255 33.635 -9.984 78.228 1.00 12.76 A C
+ATOM 1433 CG LYS A 255 34.379 -8.708 78.540 1.00 14.04 A C
+ATOM 1434 CD LYS A 255 35.786 -8.747 77.984 1.00 28.48 A C
+ATOM 1435 CE LYS A 255 36.592 -7.524 78.412 1.00 27.03 A C
+ATOM 1436 NZ LYS A 255 37.918 -7.439 77.789 1.00 30.67 A N
+ATOM 1437 N LEU A 256 33.895 -11.127 80.983 1.00 20.75 A N
+ATOM 1438 CA LEU A 256 34.080 -11.043 82.430 1.00 23.85 A C
+ATOM 1439 C LEU A 256 34.832 -12.243 82.995 1.00 25.79 A C
+ATOM 1440 O LEU A 256 35.748 -12.136 83.791 1.00 24.95 A O
+ATOM 1441 CB LEU A 256 32.743 -10.926 83.211 1.00 21.55 A C
+ATOM 1442 CG LEU A 256 31.924 -9.677 82.856 1.00 28.94 A C
+ATOM 1443 CD1 LEU A 256 30.677 -9.581 83.735 1.00 28.84 A C
+ATOM 1444 CD2 LEU A 256 32.742 -8.375 82.903 1.00 24.05 A C
+ATOM 1445 N SER A 257 34.411 -13.412 82.605 1.00 13.48 A N
+ATOM 1446 CA SER A 257 35.086 -14.574 83.091 1.00 16.55 A C
+ATOM 1447 C SER A 257 36.512 -14.606 82.628 1.00 27.59 A C
+ATOM 1448 O SER A 257 37.391 -15.119 83.300 1.00 43.75 A O
+ATOM 1449 CB SER A 257 34.417 -15.825 82.575 1.00 14.26 A C
+ATOM 1450 OG SER A 257 33.095 -15.791 83.038 1.00 36.48 A O
+ATOM 1451 N SER A 258 36.737 -14.058 81.466 1.00 24.62 A N
+ATOM 1452 CA SER A 258 38.059 -14.079 80.902 1.00 21.69 A C
+ATOM 1453 C SER A 258 39.045 -13.026 81.384 1.00 29.32 A C
+ATOM 1454 O SER A 258 40.189 -13.069 80.943 1.00 36.13 A O
+ATOM 1455 CB SER A 258 38.009 -14.187 79.379 1.00 16.12 A C
+ATOM 1456 OG SER A 258 37.905 -12.887 78.812 1.00 31.00 A O
+ATOM 1457 N LEU A 259 38.646 -12.070 82.238 1.00 24.12 A N
+ATOM 1458 CA LEU A 259 39.620 -11.078 82.676 1.00 21.49 A C
+ATOM 1459 C LEU A 259 40.830 -11.752 83.296 1.00 25.87 A C
+ATOM 1460 O LEU A 259 40.705 -12.728 84.028 1.00 28.51 A O
+ATOM 1461 CB LEU A 259 39.041 -10.022 83.593 1.00 20.94 A C
+ATOM 1462 CG LEU A 259 37.851 -9.334 82.981 1.00 23.51 A C
+ATOM 1463 CD1 LEU A 259 37.003 -8.781 84.107 1.00 21.19 A C
+ATOM 1464 CD2 LEU A 259 38.319 -8.185 82.117 1.00 21.04 A C
+ATOM 1465 N PRO A 260 41.988 -11.239 82.916 1.00 24.53 A N
+ATOM 1466 CA PRO A 260 43.329 -11.716 83.246 1.00 30.07 A C
+ATOM 1467 C PRO A 260 43.781 -11.814 84.715 1.00 49.47 A C
+ATOM 1468 O PRO A 260 44.862 -12.333 84.998 1.00 60.07 A O
+ATOM 1469 CB PRO A 260 44.249 -10.736 82.504 1.00 28.71 A C
+ATOM 1470 CG PRO A 260 43.443 -9.467 82.233 1.00 27.70 A C
+ATOM 1471 CD PRO A 260 41.983 -9.820 82.485 1.00 22.77 A C
+ATOM 1472 N PHE A 261 43.014 -11.316 85.665 1.00 37.35 A N
+ATOM 1473 CA PHE A 261 43.454 -11.410 87.033 1.00 34.62 A C
+ATOM 1474 C PHE A 261 42.805 -12.579 87.728 1.00 30.10 A C
+ATOM 1475 O PHE A 261 41.868 -13.181 87.218 1.00 31.68 A O
+ATOM 1476 CB PHE A 261 43.183 -10.109 87.790 1.00 40.04 A C
+ATOM 1477 CG PHE A 261 41.761 -9.704 87.584 1.00 44.24 A C
+ATOM 1478 CD1 PHE A 261 40.723 -10.452 88.142 1.00 52.20 A C
+ATOM 1479 CD2 PHE A 261 41.455 -8.603 86.784 1.00 52.33 A C
+ATOM 1480 CE1 PHE A 261 39.391 -10.093 87.935 1.00 59.84 A C
+ATOM 1481 CE2 PHE A 261 40.127 -8.225 86.577 1.00 59.11 A C
+ATOM 1482 CZ PHE A 261 39.098 -8.973 87.152 1.00 58.44 A C
+ATOM 1483 N GLN A 262 43.308 -12.914 88.900 1.00 26.97 A N
+ATOM 1484 CA GLN A 262 42.753 -14.028 89.625 1.00 28.33 A C
+ATOM 1485 C GLN A 262 41.934 -13.544 90.788 1.00 33.55 A C
+ATOM 1486 O GLN A 262 40.839 -14.035 91.047 1.00 42.17 A O
+ATOM 1487 CB GLN A 262 43.807 -15.048 90.093 1.00 31.65 A C
+ATOM 1488 CG GLN A 262 45.229 -14.733 89.580 1.00100.00 A C
+ATOM 1489 CD GLN A 262 46.295 -15.671 90.131 1.00100.00 A C
+ATOM 1490 OE1 GLN A 262 47.144 -15.270 90.950 1.00100.00 A O
+ATOM 1491 NE2 GLN A 262 46.244 -16.932 89.694 1.00100.00 A N
+ATOM 1492 N LYS A 263 42.480 -12.569 91.503 1.00 30.07 A N
+ATOM 1493 CA LYS A 263 41.787 -11.992 92.646 1.00 30.29 A C
+ATOM 1494 C LYS A 263 41.446 -10.530 92.407 1.00 37.06 A C
+ATOM 1495 O LYS A 263 42.296 -9.739 91.959 1.00 37.76 A O
+ATOM 1496 CB LYS A 263 42.564 -12.114 93.947 1.00 30.88 A C
+ATOM 1497 CG LYS A 263 42.886 -13.540 94.311 1.00 42.72 A C
+ATOM 1498 CD LYS A 263 42.271 -13.945 95.645 1.00 87.90 A C
+ATOM 1499 CE LYS A 263 42.534 -15.404 96.017 1.00100.00 A C
+ATOM 1500 NZ LYS A 263 42.737 -15.630 97.465 1.00100.00 A N
+ATOM 1501 N ILE A 264 40.196 -10.164 92.716 1.00 26.82 A N
+ATOM 1502 CA ILE A 264 39.794 -8.784 92.547 1.00 21.22 A C
+ATOM 1503 C ILE A 264 38.920 -8.397 93.671 1.00 18.54 A C
+ATOM 1504 O ILE A 264 38.118 -9.209 94.137 1.00 13.47 A O
+ATOM 1505 CB ILE A 264 39.066 -8.467 91.245 1.00 24.94 A C
+ATOM 1506 CG1 ILE A 264 38.541 -7.048 91.333 1.00 21.88 A C
+ATOM 1507 CG2 ILE A 264 37.873 -9.390 91.073 1.00 23.36 A C
+ATOM 1508 CD1 ILE A 264 39.051 -6.160 90.220 1.00 25.82 A C
+ATOM 1509 N GLN A 265 39.057 -7.143 94.072 1.00 13.51 A N
+ATOM 1510 CA GLN A 265 38.237 -6.642 95.138 1.00 15.12 A C
+ATOM 1511 C GLN A 265 37.807 -5.232 94.865 1.00 10.21 A C
+ATOM 1512 O GLN A 265 38.637 -4.402 94.507 1.00 17.15 A O
+ATOM 1513 CB GLN A 265 38.991 -6.685 96.466 1.00 22.88 A C
+ATOM 1514 CG GLN A 265 38.065 -6.458 97.687 1.00 50.20 A C
+ATOM 1515 CD GLN A 265 38.771 -6.758 99.002 1.00 82.02 A C
+ATOM 1516 OE1 GLN A 265 39.950 -6.417 99.184 1.00 48.30 A O
+ATOM 1517 NE2 GLN A 265 38.061 -7.426 99.912 1.00100.00 A N
+ATOM 1518 N HIS A 266 36.522 -4.965 95.080 1.00 10.48 A N
+ATOM 1519 CA HIS A 266 35.959 -3.644 94.851 1.00 10.94 A C
+ATOM 1520 C HIS A 266 35.526 -2.971 96.127 1.00 16.47 A C
+ATOM 1521 O HIS A 266 35.123 -3.612 97.090 1.00 15.06 A O
+ATOM 1522 CB HIS A 266 34.683 -3.740 93.984 1.00 11.25 A C
+ATOM 1523 CG HIS A 266 34.924 -4.239 92.605 1.00 17.13 A C
+ATOM 1524 ND1 HIS A 266 35.029 -5.604 92.317 1.00 17.66 A N
+ATOM 1525 CD2 HIS A 266 35.109 -3.534 91.442 1.00 19.56 A C
+ATOM 1526 CE1 HIS A 266 35.264 -5.690 91.000 1.00 19.01 A C
+ATOM 1527 NE2 HIS A 266 35.315 -4.468 90.440 1.00 18.76 A N
+ATOM 1528 N SER A 267 35.558 -1.652 96.098 1.00 12.78 A N
+ATOM 1529 CA SER A 267 35.082 -0.876 97.217 1.00 10.78 A C
+ATOM 1530 C SER A 267 34.346 0.306 96.604 1.00 11.33 A C
+ATOM 1531 O SER A 267 34.850 0.943 95.675 1.00 19.93 A O
+ATOM 1532 CB SER A 267 36.133 -0.464 98.256 1.00 16.12 A C
+ATOM 1533 OG SER A 267 35.472 0.117 99.386 1.00 11.80 A O
+ATOM 1534 N ILE A 268 33.135 0.569 97.088 1.00 10.54 A N
+ATOM 1535 CA ILE A 268 32.306 1.648 96.557 1.00 5.32 A C
+ATOM 1536 C ILE A 268 32.469 2.860 97.371 1.00 8.97 A C
+ATOM 1537 O ILE A 268 32.261 2.840 98.565 1.00 13.49 A O
+ATOM 1538 CB ILE A 268 30.838 1.236 96.511 1.00 7.18 A C
+ATOM 1539 CG1 ILE A 268 30.726 0.046 95.570 1.00 13.65 A C
+ATOM 1540 CG2 ILE A 268 29.945 2.375 96.027 1.00 6.03 A C
+ATOM 1541 CD1 ILE A 268 29.414 -0.702 95.772 1.00 53.31 A C
+ATOM 1542 N THR A 269 32.824 3.902 96.684 1.00 10.45 A N
+ATOM 1543 CA THR A 269 33.055 5.179 97.320 1.00 13.80 A C
+ATOM 1544 C THR A 269 31.810 6.049 97.404 1.00 18.71 A C
+ATOM 1545 O THR A 269 31.602 6.775 98.353 1.00 15.99 A O
+ATOM 1546 CB THR A 269 34.211 5.842 96.565 1.00 12.64 A C
+ATOM 1547 OG1 THR A 269 35.380 5.371 97.189 1.00 39.69 A O
+ATOM 1548 CG2 THR A 269 34.114 7.338 96.704 1.00 21.35 A C
+ATOM 1549 N ALA A 270 30.970 5.960 96.383 1.00 15.75 A N
+ATOM 1550 CA ALA A 270 29.728 6.686 96.325 1.00 7.76 A C
+ATOM 1551 C ALA A 270 28.822 5.899 95.386 1.00 15.53 A C
+ATOM 1552 O ALA A 270 29.327 5.245 94.475 1.00 17.46 A O
+ATOM 1553 CB ALA A 270 29.989 8.103 95.853 1.00 5.86 A C
+ATOM 1554 N GLN A 271 27.519 5.920 95.672 1.00 12.28 A N
+ATOM 1555 CA GLN A 271 26.471 5.238 94.899 1.00 12.08 A C
+ATOM 1556 C GLN A 271 25.194 6.071 94.875 1.00 13.87 A C
+ATOM 1557 O GLN A 271 24.659 6.473 95.896 1.00 15.86 A O
+ATOM 1558 CB GLN A 271 26.180 3.779 95.315 1.00 11.72 A C
+ATOM 1559 CG GLN A 271 25.980 3.643 96.843 1.00 28.19 A C
+ATOM 1560 CD GLN A 271 25.373 2.312 97.284 1.00 28.10 A C
+ATOM 1561 OE1 GLN A 271 24.205 2.020 97.028 1.00 28.19 A O
+ATOM 1562 NE2 GLN A 271 26.161 1.481 97.962 1.00 30.51 A N
+ATOM 1563 N ASP A 272 24.735 6.377 93.672 1.00 11.14 A N
+ATOM 1564 CA ASP A 272 23.539 7.161 93.436 1.00 1.00 A C
+ATOM 1565 C ASP A 272 22.544 6.305 92.667 1.00 8.86 A C
+ATOM 1566 O ASP A 272 22.955 5.522 91.808 1.00 11.62 A O
+ATOM 1567 CB ASP A 272 23.971 8.376 92.634 1.00 1.00 A C
+ATOM 1568 CG ASP A 272 24.776 9.309 93.497 1.00 11.31 A C
+ATOM 1569 OD1 ASP A 272 24.463 9.554 94.641 1.00 23.56 A O
+ATOM 1570 OD2 ASP A 272 25.781 9.877 92.903 1.00 21.11 A O
+ATOM 1571 N HIS A 273 21.247 6.431 92.999 1.00 10.60 A N
+ATOM 1572 CA HIS A 273 20.163 5.677 92.377 1.00 7.43 A C
+ATOM 1573 C HIS A 273 19.004 6.559 92.042 1.00 10.34 A C
+ATOM 1574 O HIS A 273 18.709 7.444 92.809 1.00 4.61 A O
+ATOM 1575 CB HIS A 273 19.637 4.567 93.303 1.00 6.25 A C
+ATOM 1576 CG HIS A 273 20.766 3.702 93.744 1.00 11.40 A C
+ATOM 1577 ND1 HIS A 273 21.318 3.776 95.020 1.00 12.87 A N
+ATOM 1578 CD2 HIS A 273 21.439 2.764 93.057 1.00 12.28 A C
+ATOM 1579 CE1 HIS A 273 22.302 2.901 95.072 1.00 11.81 A C
+ATOM 1580 NE2 HIS A 273 22.399 2.265 93.908 1.00 14.70 A N
+ATOM 1581 N GLN A 274 18.337 6.296 90.916 1.00 6.16 A N
+ATOM 1582 CA GLN A 274 17.178 7.092 90.572 1.00 6.51 A C
+ATOM 1583 C GLN A 274 16.139 6.219 89.904 1.00 11.19 A C
+ATOM 1584 O GLN A 274 16.493 5.274 89.212 1.00 13.60 A O
+ATOM 1585 CB GLN A 274 17.555 8.176 89.548 1.00 7.08 A C
+ATOM 1586 CG GLN A 274 17.910 9.584 90.049 1.00 5.39 A C
+ATOM 1587 CD GLN A 274 18.240 10.479 88.863 1.00 13.65 A C
+ATOM 1588 OE1 GLN A 274 18.095 10.030 87.722 1.00 9.69 A O
+ATOM 1589 NE2 GLN A 274 18.679 11.721 89.095 1.00 8.36 A N
+ATOM 1590 N PRO A 275 14.852 6.540 90.065 1.00 9.69 A N
+ATOM 1591 CA PRO A 275 13.830 5.796 89.346 1.00 4.87 A C
+ATOM 1592 C PRO A 275 13.629 6.529 87.988 1.00 7.88 A C
+ATOM 1593 O PRO A 275 13.859 7.741 87.893 1.00 5.87 A O
+ATOM 1594 CB PRO A 275 12.526 6.026 90.129 1.00 4.39 A C
+ATOM 1595 CG PRO A 275 12.721 7.306 90.922 1.00 11.21 A C
+ATOM 1596 CD PRO A 275 14.218 7.601 90.914 1.00 9.03 A C
+ATOM 1597 N THR A 276 13.213 5.827 86.928 1.00 8.12 A N
+ATOM 1598 CA THR A 276 12.917 6.463 85.636 1.00 7.86 A C
+ATOM 1599 C THR A 276 11.392 6.396 85.431 1.00 16.01 A C
+ATOM 1600 O THR A 276 10.687 5.615 86.078 1.00 12.77 A O
+ATOM 1601 CB THR A 276 13.555 5.762 84.443 1.00 10.17 A C
+ATOM 1602 OG1 THR A 276 12.766 4.609 84.200 1.00 7.97 A O
+ATOM 1603 CG2 THR A 276 14.981 5.370 84.818 1.00 5.58 A C
+ATOM 1604 N PRO A 277 10.873 7.190 84.514 1.00 12.11 A N
+ATOM 1605 CA PRO A 277 9.440 7.206 84.277 1.00 8.87 A C
+ATOM 1606 C PRO A 277 8.895 5.888 83.770 1.00 14.66 A C
+ATOM 1607 O PRO A 277 7.716 5.593 83.971 1.00 16.63 A O
+ATOM 1608 CB PRO A 277 9.175 8.335 83.292 1.00 14.90 A C
+ATOM 1609 CG PRO A 277 10.475 9.149 83.204 1.00 19.58 A C
+ATOM 1610 CD PRO A 277 11.586 8.261 83.749 1.00 12.68 A C
+ATOM 1611 N ASP A 278 9.744 5.072 83.150 1.00 8.04 A N
+ATOM 1612 CA ASP A 278 9.288 3.783 82.647 1.00 6.10 A C
+ATOM 1613 C ASP A 278 9.598 2.598 83.522 1.00 10.77 A C
+ATOM 1614 O ASP A 278 9.886 1.532 83.002 1.00 11.17 A O
+ATOM 1615 CB ASP A 278 9.853 3.444 81.268 1.00 19.04 A C
+ATOM 1616 CG ASP A 278 10.193 4.619 80.394 1.00 67.15 A C
+ATOM 1617 OD1 ASP A 278 9.429 5.536 80.168 1.00 62.41 A O
+ATOM 1618 OD2 ASP A 278 11.392 4.519 79.868 1.00 94.70 A O
+ATOM 1619 N SER A 279 9.579 2.795 84.838 1.00 11.07 A N
+ATOM 1620 CA SER A 279 9.807 1.727 85.782 1.00 4.33 A C
+ATOM 1621 C SER A 279 11.173 1.102 85.864 1.00 6.86 A C
+ATOM 1622 O SER A 279 11.316 -0.032 86.349 1.00 16.44 A O
+ATOM 1623 CB SER A 279 8.777 0.630 85.608 1.00 17.30 A C
+ATOM 1624 OG SER A 279 7.503 1.190 85.399 1.00 17.75 A O
+ATOM 1625 N CYS A 280 12.208 1.785 85.435 1.00 11.98 A N
+ATOM 1626 CA CYS A 280 13.494 1.174 85.593 1.00 8.82 A C
+ATOM 1627 C CYS A 280 14.193 1.910 86.712 1.00 15.08 A C
+ATOM 1628 O CYS A 280 13.653 2.861 87.289 1.00 11.45 A O
+ATOM 1629 CB CYS A 280 14.363 1.255 84.328 1.00 15.93 A C
+ATOM 1630 SG CYS A 280 13.604 0.560 82.845 1.00 19.48 A S
+ATOM 1631 N ILE A 281 15.407 1.460 86.997 1.00 15.64 A N
+ATOM 1632 CA ILE A 281 16.250 2.089 87.982 1.00 8.42 A C
+ATOM 1633 C ILE A 281 17.652 2.279 87.386 1.00 10.39 A C
+ATOM 1634 O ILE A 281 18.225 1.402 86.713 1.00 9.57 A O
+ATOM 1635 CB ILE A 281 16.331 1.250 89.255 1.00 10.30 A C
+ATOM 1636 CG1 ILE A 281 14.974 1.242 89.978 1.00 7.34 A C
+ATOM 1637 CG2 ILE A 281 17.430 1.831 90.155 1.00 1.37 A C
+ATOM 1638 CD1 ILE A 281 14.877 0.240 91.128 1.00 8.70 A C
+ATOM 1639 N ILE A 282 18.224 3.445 87.640 1.00 9.48 A N
+ATOM 1640 CA ILE A 282 19.578 3.711 87.189 1.00 9.06 A C
+ATOM 1641 C ILE A 282 20.444 3.776 88.407 1.00 15.73 A C
+ATOM 1642 O ILE A 282 20.131 4.552 89.320 1.00 12.41 A O
+ATOM 1643 CB ILE A 282 19.748 5.071 86.547 1.00 18.61 A C
+ATOM 1644 CG1 ILE A 282 18.808 5.223 85.364 1.00 14.05 A C
+ATOM 1645 CG2 ILE A 282 21.213 5.233 86.115 1.00 17.14 A C
+ATOM 1646 CD1 ILE A 282 18.585 6.682 85.054 1.00 16.02 A C
+ATOM 1647 N SER A 283 21.515 2.982 88.416 1.00 14.68 A N
+ATOM 1648 CA SER A 283 22.436 2.977 89.523 1.00 10.58 A C
+ATOM 1649 C SER A 283 23.783 3.467 89.050 1.00 13.94 A C
+ATOM 1650 O SER A 283 24.302 2.943 88.087 1.00 11.85 A O
+ATOM 1651 CB SER A 283 22.580 1.612 90.165 1.00 14.95 A C
+ATOM 1652 OG SER A 283 21.364 1.230 90.784 1.00 12.35 A O
+ATOM 1653 N MET A 284 24.345 4.468 89.714 1.00 9.44 A N
+ATOM 1654 CA MET A 284 25.655 4.982 89.339 1.00 11.59 A C
+ATOM 1655 C MET A 284 26.706 4.843 90.456 1.00 17.37 A C
+ATOM 1656 O MET A 284 26.496 5.195 91.594 1.00 12.02 A O
+ATOM 1657 CB MET A 284 25.645 6.381 88.734 1.00 13.57 A C
+ATOM 1658 CG MET A 284 26.810 6.545 87.792 1.00 21.62 A C
+ATOM 1659 SD MET A 284 26.647 7.997 86.734 1.00 28.96 A S
+ATOM 1660 CE MET A 284 26.628 9.308 88.070 1.00 22.42 A C
+ATOM 1661 N VAL A 285 27.872 4.322 90.156 1.00 14.07 A N
+ATOM 1662 CA VAL A 285 28.839 4.140 91.227 1.00 11.77 A C
+ATOM 1663 C VAL A 285 30.229 4.615 90.909 1.00 10.49 A C
+ATOM 1664 O VAL A 285 30.698 4.536 89.782 1.00 10.10 A O
+ATOM 1665 CB VAL A 285 28.938 2.638 91.476 1.00 19.06 A C
+ATOM 1666 CG1 VAL A 285 30.331 2.225 91.871 1.00 19.92 A C
+ATOM 1667 CG2 VAL A 285 27.872 2.168 92.455 1.00 21.13 A C
+ATOM 1668 N VAL A 286 30.886 5.087 91.949 1.00 14.34 A N
+ATOM 1669 CA VAL A 286 32.270 5.474 91.855 1.00 12.56 A C
+ATOM 1670 C VAL A 286 32.997 4.661 92.907 1.00 12.48 A C
+ATOM 1671 O VAL A 286 32.460 4.449 93.982 1.00 11.68 A O
+ATOM 1672 CB VAL A 286 32.601 6.963 91.798 1.00 12.86 A C
+ATOM 1673 CG1 VAL A 286 32.058 7.710 92.974 1.00 10.61 A C
+ATOM 1674 CG2 VAL A 286 34.103 7.136 91.866 1.00 15.72 A C
+ATOM 1675 N GLY A 287 34.185 4.141 92.597 1.00 16.40 A N
+ATOM 1676 CA GLY A 287 34.887 3.335 93.577 1.00 14.09 A C
+ATOM 1677 C GLY A 287 36.339 3.068 93.264 1.00 12.96 A C
+ATOM 1678 O GLY A 287 36.983 3.759 92.476 1.00 14.35 A O
+ATOM 1679 N GLN A 288 36.833 2.027 93.929 1.00 8.37 A N
+ATOM 1680 CA GLN A 288 38.196 1.563 93.808 1.00 11.50 A C
+ATOM 1681 C GLN A 288 38.232 0.086 93.850 1.00 14.84 A C
+ATOM 1682 O GLN A 288 37.449 -0.578 94.535 1.00 16.21 A O
+ATOM 1683 CB GLN A 288 39.064 1.925 95.014 1.00 13.83 A C
+ATOM 1684 CG GLN A 288 39.093 3.427 95.280 1.00 19.55 A C
+ATOM 1685 CD GLN A 288 40.261 3.760 96.154 1.00 64.72 A C
+ATOM 1686 OE1 GLN A 288 40.491 3.065 97.166 1.00 66.40 A O
+ATOM 1687 NE2 GLN A 288 41.002 4.792 95.730 1.00 43.56 A N
+ATOM 1688 N LEU A 289 39.222 -0.388 93.152 1.00 13.71 A N
+ATOM 1689 CA LEU A 289 39.408 -1.794 93.094 1.00 14.98 A C
+ATOM 1690 C LEU A 289 40.875 -2.162 93.086 1.00 17.26 A C
+ATOM 1691 O LEU A 289 41.756 -1.436 92.628 1.00 16.97 A O
+ATOM 1692 CB LEU A 289 38.705 -2.340 91.846 1.00 13.28 A C
+ATOM 1693 CG LEU A 289 39.360 -1.841 90.568 1.00 22.62 A C
+ATOM 1694 CD1 LEU A 289 40.485 -2.784 90.179 1.00 25.96 A C
+ATOM 1695 CD2 LEU A 289 38.351 -1.777 89.430 1.00 30.60 A C
+ATOM 1696 N LYS A 290 41.108 -3.333 93.609 1.00 18.18 A N
+ATOM 1697 CA LYS A 290 42.434 -3.854 93.635 1.00 19.65 A C
+ATOM 1698 C LYS A 290 42.415 -5.259 93.063 1.00 22.87 A C
+ATOM 1699 O LYS A 290 41.744 -6.164 93.569 1.00 19.12 A O
+ATOM 1700 CB LYS A 290 43.069 -3.832 95.005 1.00 23.57 A C
+ATOM 1701 CG LYS A 290 44.362 -4.611 94.943 1.00 19.65 A C
+ATOM 1702 CD LYS A 290 45.423 -4.109 95.883 1.00 27.26 A C
+ATOM 1703 CE LYS A 290 46.727 -4.888 95.750 1.00 26.44 A C
+ATOM 1704 NZ LYS A 290 47.865 -4.001 95.472 1.00 44.68 A N
+ATOM 1705 N ALA A 291 43.145 -5.446 91.970 1.00 22.09 A N
+ATOM 1706 CA ALA A 291 43.198 -6.756 91.352 1.00 21.27 A C
+ATOM 1707 C ALA A 291 44.573 -7.365 91.580 1.00 30.99 A C
+ATOM 1708 O ALA A 291 45.597 -6.762 91.242 1.00 28.70 A O
+ATOM 1709 CB ALA A 291 42.906 -6.660 89.872 1.00 20.35 A C
+ATOM 1710 N ASP A 292 44.584 -8.543 92.186 1.00 24.77 A N
+ATOM 1711 CA ASP A 292 45.834 -9.221 92.463 1.00 25.84 A C
+ATOM 1712 C ASP A 292 46.823 -8.328 93.187 1.00 28.86 A C
+ATOM 1713 O ASP A 292 46.506 -7.863 94.277 1.00 30.50 A O
+ATOM 1714 CB ASP A 292 46.456 -9.797 91.185 1.00 27.16 A C
+ATOM 1715 CG ASP A 292 45.650 -10.941 90.637 1.00 22.37 A C
+ATOM 1716 OD1 ASP A 292 45.005 -11.696 91.337 1.00 28.88 A O
+ATOM 1717 OD2 ASP A 292 45.704 -11.006 89.334 1.00 40.33 A O
+ATOM 1718 N GLU A 293 47.982 -8.089 92.532 1.00 23.60 A N
+ATOM 1719 CA GLU A 293 49.119 -7.311 93.032 1.00 27.17 A C
+ATOM 1720 C GLU A 293 49.356 -5.980 92.371 1.00 31.50 A C
+ATOM 1721 O GLU A 293 50.381 -5.304 92.573 1.00 30.83 A O
+ATOM 1722 CB GLU A 293 50.412 -8.134 93.169 1.00 31.32 A C
+ATOM 1723 CG GLU A 293 50.162 -9.589 93.623 1.00 57.74 A C
+ATOM 1724 CD GLU A 293 49.396 -9.731 94.908 1.00100.00 A C
+ATOM 1725 OE1 GLU A 293 49.779 -9.255 95.964 1.00100.00 A O
+ATOM 1726 OE2 GLU A 293 48.304 -10.451 94.768 1.00100.00 A O
+ATOM 1727 N ASP A 294 48.375 -5.607 91.575 1.00 28.48 A N
+ATOM 1728 CA ASP A 294 48.410 -4.337 90.919 1.00 30.03 A C
+ATOM 1729 C ASP A 294 47.952 -3.275 91.903 1.00 27.12 A C
+ATOM 1730 O ASP A 294 47.334 -3.499 92.951 1.00 25.69 A O
+ATOM 1731 CB ASP A 294 47.520 -4.268 89.665 1.00 39.05 A C
+ATOM 1732 CG ASP A 294 47.798 -5.344 88.658 1.00 79.64 A C
+ATOM 1733 OD1 ASP A 294 47.635 -6.556 89.129 1.00 91.71 A O
+ATOM 1734 OD2 ASP A 294 48.112 -5.098 87.511 1.00 93.21 A O
+ATOM 1735 N PRO A 295 48.278 -2.078 91.536 1.00 24.11 A N
+ATOM 1736 CA PRO A 295 47.947 -0.932 92.344 1.00 25.25 A C
+ATOM 1737 C PRO A 295 46.454 -0.673 92.264 1.00 26.21 A C
+ATOM 1738 O PRO A 295 45.776 -1.114 91.342 1.00 24.10 A O
+ATOM 1739 CB PRO A 295 48.728 0.240 91.736 1.00 26.97 A C
+ATOM 1740 CG PRO A 295 49.325 -0.255 90.416 1.00 27.29 A C
+ATOM 1741 CD PRO A 295 49.010 -1.745 90.292 1.00 22.22 A C
+ATOM 1742 N ILE A 296 45.971 0.031 93.270 1.00 26.51 A N
+ATOM 1743 CA ILE A 296 44.583 0.373 93.396 1.00 22.18 A C
+ATOM 1744 C ILE A 296 44.151 1.276 92.272 1.00 30.93 A C
+ATOM 1745 O ILE A 296 44.796 2.288 92.017 1.00 31.52 A O
+ATOM 1746 CB ILE A 296 44.341 1.074 94.709 1.00 20.98 A C
+ATOM 1747 CG1 ILE A 296 44.527 0.056 95.844 1.00 20.64 A C
+ATOM 1748 CG2 ILE A 296 42.916 1.642 94.696 1.00 24.41 A C
+ATOM 1749 CD1 ILE A 296 43.237 -0.285 96.582 1.00 55.10 A C
+ATOM 1750 N MET A 297 43.066 0.896 91.613 1.00 24.43 A N
+ATOM 1751 CA MET A 297 42.573 1.700 90.529 1.00 24.07 A C
+ATOM 1752 C MET A 297 41.163 2.211 90.789 1.00 27.59 A C
+ATOM 1753 O MET A 297 40.322 1.499 91.352 1.00 23.04 A O
+ATOM 1754 CB MET A 297 42.670 0.920 89.224 1.00 30.25 A C
+ATOM 1755 CG MET A 297 43.920 1.322 88.456 1.00 45.66 A C
+ATOM 1756 SD MET A 297 44.387 0.110 87.203 1.00 58.14 A S
+ATOM 1757 CE MET A 297 43.723 -1.391 87.975 1.00 55.23 A C
+ATOM 1758 N GLY A 298 40.937 3.469 90.386 1.00 20.66 A N
+ATOM 1759 CA GLY A 298 39.648 4.137 90.500 1.00 15.94 A C
+ATOM 1760 C GLY A 298 38.738 3.672 89.354 1.00 22.95 A C
+ATOM 1761 O GLY A 298 39.248 3.281 88.288 1.00 20.94 A O
+ATOM 1762 N PHE A 299 37.408 3.665 89.568 1.00 11.77 A N
+ATOM 1763 CA PHE A 299 36.518 3.206 88.505 1.00 7.72 A C
+ATOM 1764 C PHE A 299 35.143 3.824 88.585 1.00 16.20 A C
+ATOM 1765 O PHE A 299 34.719 4.306 89.641 1.00 15.21 A O
+ATOM 1766 CB PHE A 299 36.404 1.673 88.456 1.00 6.86 A C
+ATOM 1767 CG PHE A 299 35.453 1.141 89.510 1.00 14.95 A C
+ATOM 1768 CD1 PHE A 299 34.073 1.094 89.293 1.00 18.05 A C
+ATOM 1769 CD2 PHE A 299 35.941 0.693 90.738 1.00 10.63 A C
+ATOM 1770 CE1 PHE A 299 33.192 0.618 90.265 1.00 15.93 A C
+ATOM 1771 CE2 PHE A 299 35.077 0.206 91.722 1.00 11.21 A C
+ATOM 1772 CZ PHE A 299 33.702 0.171 91.487 1.00 15.18 A C
+ATOM 1773 N HIS A 300 34.470 3.810 87.434 1.00 12.59 A N
+ATOM 1774 CA HIS A 300 33.124 4.327 87.305 1.00 8.63 A C
+ATOM 1775 C HIS A 300 32.316 3.236 86.665 1.00 11.47 A C
+ATOM 1776 O HIS A 300 32.755 2.650 85.690 1.00 11.78 A O
+ATOM 1777 CB HIS A 300 33.037 5.574 86.392 1.00 9.44 A C
+ATOM 1778 CG HIS A 300 33.777 6.764 86.922 1.00 20.33 A C
+ATOM 1779 ND1 HIS A 300 35.108 7.033 86.567 1.00 21.90 A N
+ATOM 1780 CD2 HIS A 300 33.373 7.748 87.790 1.00 24.00 A C
+ATOM 1781 CE1 HIS A 300 35.460 8.142 87.205 1.00 18.46 A C
+ATOM 1782 NE2 HIS A 300 34.444 8.602 87.948 1.00 21.74 A N
+ATOM 1783 N GLN A 301 31.160 2.964 87.229 1.00 9.68 A N
+ATOM 1784 CA GLN A 301 30.269 1.972 86.682 1.00 6.75 A C
+ATOM 1785 C GLN A 301 28.826 2.459 86.795 1.00 18.22 A C
+ATOM 1786 O GLN A 301 28.441 3.167 87.743 1.00 8.10 A O
+ATOM 1787 CB GLN A 301 30.458 0.562 87.216 1.00 3.16 A C
+ATOM 1788 CG GLN A 301 29.781 -0.485 86.315 1.00 8.82 A C
+ATOM 1789 CD GLN A 301 30.351 -1.875 86.544 1.00 20.80 A C
+ATOM 1790 OE1 GLN A 301 31.013 -2.078 87.553 1.00 13.51 A O
+ATOM 1791 NE2 GLN A 301 30.143 -2.828 85.621 1.00 8.01 A N
+ATOM 1792 N MET A 302 28.048 2.115 85.775 1.00 15.76 A N
+ATOM 1793 CA MET A 302 26.650 2.493 85.703 1.00 13.56 A C
+ATOM 1794 C MET A 302 25.809 1.325 85.245 1.00 12.45 A C
+ATOM 1795 O MET A 302 26.241 0.562 84.390 1.00 8.56 A O
+ATOM 1796 CB MET A 302 26.415 3.725 84.818 1.00 16.21 A C
+ATOM 1797 CG MET A 302 24.930 3.968 84.586 1.00 34.10 A C
+ATOM 1798 SD MET A 302 24.437 3.953 82.842 1.00 41.69 A S
+ATOM 1799 CE MET A 302 24.980 5.635 82.523 1.00 30.87 A C
+ATOM 1800 N PHE A 303 24.641 1.182 85.858 1.00 11.81 A N
+ATOM 1801 CA PHE A 303 23.706 0.109 85.540 1.00 9.61 A C
+ATOM 1802 C PHE A 303 22.285 0.621 85.333 1.00 13.11 A C
+ATOM 1803 O PHE A 303 21.827 1.537 86.018 1.00 11.40 A O
+ATOM 1804 CB PHE A 303 23.610 -0.869 86.729 1.00 11.80 A C
+ATOM 1805 CG PHE A 303 24.945 -1.381 87.260 1.00 15.38 A C
+ATOM 1806 CD1 PHE A 303 25.558 -2.489 86.673 1.00 14.58 A C
+ATOM 1807 CD2 PHE A 303 25.580 -0.786 88.352 1.00 13.29 A C
+ATOM 1808 CE1 PHE A 303 26.773 -2.984 87.145 1.00 19.17 A C
+ATOM 1809 CE2 PHE A 303 26.790 -1.274 88.851 1.00 10.42 A C
+ATOM 1810 CZ PHE A 303 27.381 -2.381 88.245 1.00 13.19 A C
+ATOM 1811 N LEU A 304 21.573 -0.029 84.398 1.00 13.03 A N
+ATOM 1812 CA LEU A 304 20.177 0.242 84.119 1.00 7.77 A C
+ATOM 1813 C LEU A 304 19.479 -1.048 84.451 1.00 10.17 A C
+ATOM 1814 O LEU A 304 19.766 -2.075 83.846 1.00 10.38 A O
+ATOM 1815 CB LEU A 304 19.862 0.708 82.684 1.00 6.88 A C
+ATOM 1816 CG LEU A 304 18.366 1.039 82.501 1.00 10.22 A C
+ATOM 1817 CD1 LEU A 304 17.996 2.215 83.378 1.00 10.45 A C
+ATOM 1818 CD2 LEU A 304 18.025 1.460 81.072 1.00 13.08 A C
+ATOM 1819 N LEU A 305 18.639 -0.992 85.477 1.00 7.05 A N
+ATOM 1820 CA LEU A 305 17.923 -2.141 85.976 1.00 7.38 A C
+ATOM 1821 C LEU A 305 16.467 -2.139 85.545 1.00 11.10 A C
+ATOM 1822 O LEU A 305 15.832 -1.093 85.570 1.00 9.25 A O
+ATOM 1823 CB LEU A 305 17.931 -2.112 87.511 1.00 7.96 A C
+ATOM 1824 CG LEU A 305 19.319 -1.995 88.115 1.00 16.51 A C
+ATOM 1825 CD1 LEU A 305 19.181 -2.256 89.616 1.00 12.96 A C
+ATOM 1826 CD2 LEU A 305 20.252 -3.025 87.468 1.00 6.57 A C
+ATOM 1827 N LYS A 306 15.969 -3.327 85.191 1.00 9.37 A N
+ATOM 1828 CA LYS A 306 14.588 -3.522 84.765 1.00 11.94 A C
+ATOM 1829 C LYS A 306 13.947 -4.686 85.488 1.00 11.46 A C
+ATOM 1830 O LYS A 306 14.577 -5.719 85.753 1.00 13.12 A O
+ATOM 1831 CB LYS A 306 14.429 -3.741 83.268 1.00 9.17 A C
+ATOM 1832 CG LYS A 306 12.977 -3.658 82.861 1.00 22.40 A C
+ATOM 1833 CD LYS A 306 12.765 -3.283 81.401 1.00 38.54 A C
+ATOM 1834 CE LYS A 306 11.360 -2.745 81.146 1.00 63.37 A C
+ATOM 1835 NZ LYS A 306 10.925 -1.687 82.092 1.00 48.01 A N
+ATOM 1836 N ASN A 307 12.684 -4.490 85.829 1.00 8.05 A N
+ATOM 1837 CA ASN A 307 11.944 -5.565 86.503 1.00 11.15 A C
+ATOM 1838 C ASN A 307 11.323 -6.508 85.455 1.00 22.32 A C
+ATOM 1839 O ASN A 307 10.400 -6.134 84.746 1.00 23.75 A O
+ATOM 1840 CB ASN A 307 10.849 -4.997 87.429 1.00 18.23 A C
+ATOM 1841 CG ASN A 307 10.174 -6.095 88.231 1.00 22.65 A C
+ATOM 1842 OD1 ASN A 307 9.544 -6.999 87.673 1.00 59.74 A O
+ATOM 1843 ND2 ASN A 307 10.370 -6.074 89.541 1.00 42.18 A N
+ATOM 1844 N ILE A 308 11.830 -7.723 85.328 1.00 28.68 A N
+ATOM 1845 CA ILE A 308 11.323 -8.684 84.361 1.00 33.16 A C
+ATOM 1846 C ILE A 308 11.054 -10.034 85.000 1.00 48.18 A C
+ATOM 1847 O ILE A 308 11.948 -10.634 85.607 1.00 51.66 A O
+ATOM 1848 CB ILE A 308 12.279 -8.887 83.186 1.00 38.05 A C
+ATOM 1849 CG1 ILE A 308 12.482 -7.618 82.383 1.00 37.91 A C
+ATOM 1850 CG2 ILE A 308 11.760 -9.976 82.264 1.00 39.90 A C
+ATOM 1851 CD1 ILE A 308 13.932 -7.465 81.935 1.00 43.22 A C
+ATOM 1852 N ASN A 309 9.825 -10.527 84.839 1.00 52.99 A N
+ATOM 1853 CA ASN A 309 9.474 -11.817 85.415 1.00 55.90 A C
+ATOM 1854 C ASN A 309 9.522 -11.713 86.942 1.00 58.16 A C
+ATOM 1855 O ASN A 309 9.864 -12.665 87.647 1.00 61.46 A O
+ATOM 1856 CB ASN A 309 10.367 -12.989 84.909 1.00 54.56 A C
+ATOM 1857 CG ASN A 309 10.481 -13.147 83.387 1.00100.00 A C
+ATOM 1858 OD1 ASN A 309 11.448 -13.746 82.862 1.00100.00 A O
+ATOM 1859 ND2 ASN A 309 9.482 -12.636 82.667 1.00100.00 A N
+ATOM 1860 N ASP A 310 9.197 -10.518 87.439 1.00 43.90 A N
+ATOM 1861 CA ASP A 310 9.171 -10.208 88.862 1.00 41.74 A C
+ATOM 1862 C ASP A 310 10.485 -9.928 89.594 1.00 45.78 A C
+ATOM 1863 O ASP A 310 10.518 -9.665 90.811 1.00 38.74 A O
+ATOM 1864 CB ASP A 310 8.279 -11.142 89.672 1.00 44.15 A C
+ATOM 1865 CG ASP A 310 7.266 -10.287 90.372 1.00 76.23 A C
+ATOM 1866 OD1 ASP A 310 7.453 -9.100 90.616 1.00 72.62 A O
+ATOM 1867 OD2 ASP A 310 6.157 -10.929 90.644 1.00100.00 A O
+ATOM 1868 N ALA A 311 11.581 -9.951 88.860 1.00 37.63 A N
+ATOM 1869 CA ALA A 311 12.849 -9.729 89.490 1.00 26.15 A C
+ATOM 1870 C ALA A 311 13.603 -8.645 88.786 1.00 24.35 A C
+ATOM 1871 O ALA A 311 13.350 -8.364 87.632 1.00 26.85 A O
+ATOM 1872 CB ALA A 311 13.594 -11.044 89.410 1.00 23.39 A C
+ATOM 1873 N TRP A 312 14.544 -8.033 89.476 1.00 18.55 A N
+ATOM 1874 CA TRP A 312 15.301 -6.979 88.853 1.00 16.04 A C
+ATOM 1875 C TRP A 312 16.540 -7.487 88.154 1.00 17.20 A C
+ATOM 1876 O TRP A 312 17.331 -8.211 88.724 1.00 23.21 A O
+ATOM 1877 CB TRP A 312 15.634 -5.872 89.872 1.00 12.17 A C
+ATOM 1878 CG TRP A 312 14.409 -5.109 90.312 1.00 11.61 A C
+ATOM 1879 CD1 TRP A 312 13.593 -5.418 91.362 1.00 11.96 A C
+ATOM 1880 CD2 TRP A 312 13.837 -3.933 89.700 1.00 9.69 A C
+ATOM 1881 NE1 TRP A 312 12.566 -4.504 91.437 1.00 8.62 A N
+ATOM 1882 CE2 TRP A 312 12.692 -3.583 90.446 1.00 7.38 A C
+ATOM 1883 CE3 TRP A 312 14.184 -3.159 88.610 1.00 9.06 A C
+ATOM 1884 CZ2 TRP A 312 11.909 -2.491 90.130 1.00 4.93 A C
+ATOM 1885 CZ3 TRP A 312 13.421 -2.054 88.305 1.00 9.95 A C
+ATOM 1886 CH2 TRP A 312 12.297 -1.740 89.046 1.00 9.05 A C
+ATOM 1887 N VAL A 313 16.724 -7.122 86.904 1.00 8.86 A N
+ATOM 1888 CA VAL A 313 17.930 -7.547 86.202 1.00 5.29 A C
+ATOM 1889 C VAL A 313 18.562 -6.346 85.558 1.00 13.74 A C
+ATOM 1890 O VAL A 313 17.913 -5.289 85.402 1.00 12.70 A O
+ATOM 1891 CB VAL A 313 17.666 -8.550 85.087 1.00 11.23 A C
+ATOM 1892 CG1 VAL A 313 17.328 -9.894 85.684 1.00 13.08 A C
+ATOM 1893 CG2 VAL A 313 16.465 -8.072 84.306 1.00 12.33 A C
+ATOM 1894 N CYS A 314 19.821 -6.530 85.142 1.00 14.80 A N
+ATOM 1895 CA CYS A 314 20.598 -5.474 84.505 1.00 12.15 A C
+ATOM 1896 C CYS A 314 20.480 -5.510 82.986 1.00 11.34 A C
+ATOM 1897 O CYS A 314 20.828 -6.513 82.376 1.00 11.74 A O
+ATOM 1898 CB CYS A 314 22.090 -5.574 84.898 1.00 7.89 A C
+ATOM 1899 SG CYS A 314 23.045 -4.267 84.103 1.00 12.39 A S
+ATOM 1900 N THR A 315 20.033 -4.426 82.346 1.00 2.96 A N
+ATOM 1901 CA THR A 315 19.942 -4.482 80.896 1.00 8.17 A C
+ATOM 1902 C THR A 315 21.085 -3.762 80.219 1.00 11.37 A C
+ATOM 1903 O THR A 315 21.444 -4.068 79.093 1.00 11.21 A O
+ATOM 1904 CB THR A 315 18.625 -3.923 80.348 1.00 5.57 A C
+ATOM 1905 OG1 THR A 315 18.532 -2.584 80.736 1.00 6.62 A O
+ATOM 1906 CG2 THR A 315 17.407 -4.676 80.866 1.00 8.62 A C
+ATOM 1907 N ASN A 316 21.620 -2.773 80.910 1.00 5.47 A N
+ATOM 1908 CA ASN A 316 22.711 -1.985 80.379 1.00 11.35 A C
+ATOM 1909 C ASN A 316 23.744 -1.757 81.462 1.00 13.76 A C
+ATOM 1910 O ASN A 316 23.406 -1.461 82.611 1.00 9.98 A O
+ATOM 1911 CB ASN A 316 22.244 -0.644 79.799 1.00 7.00 A C
+ATOM 1912 CG ASN A 316 21.223 -0.796 78.695 1.00 20.19 A C
+ATOM 1913 OD1 ASN A 316 21.518 -0.517 77.533 1.00 12.18 A O
+ATOM 1914 ND2 ASN A 316 20.023 -1.231 79.056 1.00 4.39 A N
+ATOM 1915 N ASP A 317 24.998 -1.926 81.065 1.00 8.11 A N
+ATOM 1916 CA ASP A 317 26.132 -1.786 81.970 1.00 7.48 A C
+ATOM 1917 C ASP A 317 27.289 -1.065 81.288 1.00 13.18 A C
+ATOM 1918 O ASP A 317 27.701 -1.398 80.170 1.00 12.68 A O
+ATOM 1919 CB ASP A 317 26.529 -3.200 82.419 1.00 5.65 A C
+ATOM 1920 CG ASP A 317 27.675 -3.311 83.383 1.00 9.99 A C
+ATOM 1921 OD1 ASP A 317 28.324 -2.374 83.792 1.00 13.10 A O
+ATOM 1922 OD2 ASP A 317 27.863 -4.536 83.754 1.00 14.98 A O
+ATOM 1923 N MET A 318 27.776 -0.017 81.933 1.00 8.01 A N
+ATOM 1924 CA MET A 318 28.889 0.746 81.375 1.00 7.10 A C
+ATOM 1925 C MET A 318 29.989 0.852 82.427 1.00 17.16 A C
+ATOM 1926 O MET A 318 29.735 1.230 83.554 1.00 12.57 A O
+ATOM 1927 CB MET A 318 28.473 2.137 80.884 1.00 5.95 A C
+ATOM 1928 CG MET A 318 27.844 2.127 79.509 1.00 13.44 A C
+ATOM 1929 SD MET A 318 27.243 3.751 79.052 1.00 21.84 A S
+ATOM 1930 CE MET A 318 25.745 3.375 78.131 1.00 21.92 A C
+ATOM 1931 N PHE A 319 31.207 0.494 82.055 1.00 13.33 A N
+ATOM 1932 CA PHE A 319 32.308 0.530 82.980 1.00 9.93 A C
+ATOM 1933 C PHE A 319 33.512 1.268 82.465 1.00 15.92 A C
+ATOM 1934 O PHE A 319 33.918 1.106 81.319 1.00 13.40 A O
+ATOM 1935 CB PHE A 319 32.746 -0.900 83.214 1.00 10.96 A C
+ATOM 1936 CG PHE A 319 34.022 -0.987 84.004 1.00 15.45 A C
+ATOM 1937 CD1 PHE A 319 33.995 -0.957 85.400 1.00 17.70 A C
+ATOM 1938 CD2 PHE A 319 35.251 -1.138 83.357 1.00 14.98 A C
+ATOM 1939 CE1 PHE A 319 35.164 -1.065 86.160 1.00 14.38 A C
+ATOM 1940 CE2 PHE A 319 36.429 -1.242 84.101 1.00 14.32 A C
+ATOM 1941 CZ PHE A 319 36.385 -1.208 85.499 1.00 10.40 A C
+ATOM 1942 N ARG A 320 34.117 2.053 83.334 1.00 12.25 A N
+ATOM 1943 CA ARG A 320 35.321 2.772 82.961 1.00 13.29 A C
+ATOM 1944 C ARG A 320 36.257 2.979 84.100 1.00 11.79 A C
+ATOM 1945 O ARG A 320 35.870 3.399 85.184 1.00 16.15 A O
+ATOM 1946 CB ARG A 320 35.076 4.162 82.436 1.00 12.37 A C
+ATOM 1947 CG ARG A 320 34.646 4.039 81.009 1.00 30.45 A C
+ATOM 1948 CD ARG A 320 35.338 5.057 80.143 1.00 8.18 A C
+ATOM 1949 NE ARG A 320 34.821 5.031 78.781 1.00 29.62 A N
+ATOM 1950 CZ ARG A 320 35.584 4.849 77.722 1.00 26.67 A C
+ATOM 1951 NH1 ARG A 320 36.903 4.678 77.836 1.00 20.00 A N
+ATOM 1952 NH2 ARG A 320 35.017 4.862 76.521 1.00 14.04 A N
+ATOM 1953 N LEU A 321 37.503 2.716 83.808 1.00 17.11 A N
+ATOM 1954 CA LEU A 321 38.564 2.945 84.772 1.00 18.39 A C
+ATOM 1955 C LEU A 321 38.857 4.431 84.814 1.00 19.89 A C
+ATOM 1956 O LEU A 321 38.695 5.147 83.826 1.00 28.97 A O
+ATOM 1957 CB LEU A 321 39.862 2.268 84.362 1.00 15.40 A C
+ATOM 1958 CG LEU A 321 39.835 0.780 84.490 1.00 18.36 A C
+ATOM 1959 CD1 LEU A 321 41.022 0.284 83.694 1.00 26.18 A C
+ATOM 1960 CD2 LEU A 321 39.989 0.393 85.961 1.00 13.70 A C
+ATOM 1961 N ALA A 322 39.270 4.897 85.974 1.00 22.70 A N
+ATOM 1962 CA ALA A 322 39.603 6.307 86.140 1.00 25.64 A C
+ATOM 1963 C ALA A 322 41.054 6.546 85.760 1.00 47.52 A C
+ATOM 1964 O ALA A 322 41.918 5.678 85.944 1.00 45.08 A O
+ATOM 1965 CB ALA A 322 39.318 6.825 87.546 1.00 23.39 A C
+ATOM 1966 N LEU A 323 41.330 7.721 85.233 1.00 65.52 A N
+ATOM 1967 CA LEU A 323 42.693 8.001 84.867 1.00 77.10 A C
+ATOM 1968 C LEU A 323 43.363 8.946 85.856 1.00 96.48 A C
+ATOM 1969 O LEU A 323 42.740 9.899 86.335 1.00100.00 A O
+ATOM 1970 CB LEU A 323 42.794 8.419 83.395 1.00 79.76 A C
+ATOM 1971 CG LEU A 323 42.315 7.282 82.497 1.00 89.72 A C
+ATOM 1972 CD1 LEU A 323 42.652 7.580 81.039 1.00 93.14 A C
+ATOM 1973 CD2 LEU A 323 42.959 5.968 82.937 1.00 95.06 A C
+ATOM 1974 N HIS A 324 44.626 8.654 86.195 1.00 96.62 A N
+ATOM 1975 CA HIS A 324 45.354 9.504 87.127 1.00 96.47 A C
+ATOM 1976 C HIS A 324 45.806 10.783 86.428 1.00 98.37 A C
+ATOM 1977 O HIS A 324 45.930 10.812 85.198 1.00100.00 A O
+ATOM 1978 CB HIS A 324 46.545 8.796 87.797 0.00 96.29 A C
+ATOM 1979 CG HIS A 324 47.140 9.618 88.896 0.00 98.68 A C
+ATOM 1980 ND1 HIS A 324 47.968 10.698 88.630 0.00100.00 A N
+ATOM 1981 CD2 HIS A 324 47.009 9.510 90.245 0.00100.00 A C
+ATOM 1982 CE1 HIS A 324 48.320 11.213 89.803 0.00 99.38 A C
+ATOM 1983 NE2 HIS A 324 47.761 10.522 90.793 0.00 99.73 A N
+TER 1984 HIS A 324
+END
diff --git a/examples/rigid_body_docking/ambig.tbl b/examples/rigid_body_docking/ambig.tbl
new file mode 100644
index 000000000..32c43a8a2
--- /dev/null
+++ b/examples/rigid_body_docking/ambig.tbl
@@ -0,0 +1,378 @@
+
+! HADDOCK AIR restraints for 1st partner
+!
+assign ( resid 69 and segid A)
+ (
+ ( resid 39 and segid B)
+ or
+ ( resid 41 and segid B)
+ or
+ ( resid 42 and segid B)
+ or
+ ( resid 44 and segid B)
+ or
+ ( resid 67 and segid B)
+ or
+ ( resid 69 and segid B)
+ or
+ ( resid 71 and segid B)
+ or
+ ( resid 76 and segid B)
+ ) 2.0 2.0 0.0
+!
+assign ( resid 242 and segid A)
+ (
+ ( resid 39 and segid B)
+ or
+ ( resid 41 and segid B)
+ or
+ ( resid 42 and segid B)
+ or
+ ( resid 44 and segid B)
+ or
+ ( resid 67 and segid B)
+ or
+ ( resid 69 and segid B)
+ or
+ ( resid 71 and segid B)
+ or
+ ( resid 76 and segid B)
+ ) 2.0 2.0 0.0
+!
+assign ( resid 259 and segid A)
+ (
+ ( resid 39 and segid B)
+ or
+ ( resid 41 and segid B)
+ or
+ ( resid 42 and segid B)
+ or
+ ( resid 44 and segid B)
+ or
+ ( resid 67 and segid B)
+ or
+ ( resid 69 and segid B)
+ or
+ ( resid 71 and segid B)
+ or
+ ( resid 76 and segid B)
+ ) 2.0 2.0 0.0
+!
+assign ( resid 260 and segid A)
+ (
+ ( resid 39 and segid B)
+ or
+ ( resid 41 and segid B)
+ or
+ ( resid 42 and segid B)
+ or
+ ( resid 44 and segid B)
+ or
+ ( resid 67 and segid B)
+ or
+ ( resid 69 and segid B)
+ or
+ ( resid 71 and segid B)
+ or
+ ( resid 76 and segid B)
+ ) 2.0 2.0 0.0
+!
+assign ( resid 292 and segid A)
+ (
+ ( resid 39 and segid B)
+ or
+ ( resid 41 and segid B)
+ or
+ ( resid 42 and segid B)
+ or
+ ( resid 44 and segid B)
+ or
+ ( resid 67 and segid B)
+ or
+ ( resid 69 and segid B)
+ or
+ ( resid 71 and segid B)
+ or
+ ( resid 76 and segid B)
+ ) 2.0 2.0 0.0
+!
+assign ( resid 294 and segid A)
+ (
+ ( resid 39 and segid B)
+ or
+ ( resid 41 and segid B)
+ or
+ ( resid 42 and segid B)
+ or
+ ( resid 44 and segid B)
+ or
+ ( resid 67 and segid B)
+ or
+ ( resid 69 and segid B)
+ or
+ ( resid 71 and segid B)
+ or
+ ( resid 76 and segid B)
+ ) 2.0 2.0 0.0
+!
+assign ( resid 295 and segid A)
+ (
+ ( resid 39 and segid B)
+ or
+ ( resid 41 and segid B)
+ or
+ ( resid 42 and segid B)
+ or
+ ( resid 44 and segid B)
+ or
+ ( resid 67 and segid B)
+ or
+ ( resid 69 and segid B)
+ or
+ ( resid 71 and segid B)
+ or
+ ( resid 76 and segid B)
+ ) 2.0 2.0 0.0
+!
+assign ( resid 321 and segid A)
+ (
+ ( resid 39 and segid B)
+ or
+ ( resid 41 and segid B)
+ or
+ ( resid 42 and segid B)
+ or
+ ( resid 44 and segid B)
+ or
+ ( resid 67 and segid B)
+ or
+ ( resid 69 and segid B)
+ or
+ ( resid 71 and segid B)
+ or
+ ( resid 76 and segid B)
+ ) 2.0 2.0 0.0
+!
+assign ( resid 323 and segid A)
+ (
+ ( resid 39 and segid B)
+ or
+ ( resid 41 and segid B)
+ or
+ ( resid 42 and segid B)
+ or
+ ( resid 44 and segid B)
+ or
+ ( resid 67 and segid B)
+ or
+ ( resid 69 and segid B)
+ or
+ ( resid 71 and segid B)
+ or
+ ( resid 76 and segid B)
+ ) 2.0 2.0 0.0
+!
+assign ( resid 324 and segid A)
+ (
+ ( resid 39 and segid B)
+ or
+ ( resid 41 and segid B)
+ or
+ ( resid 42 and segid B)
+ or
+ ( resid 44 and segid B)
+ or
+ ( resid 67 and segid B)
+ or
+ ( resid 69 and segid B)
+ or
+ ( resid 71 and segid B)
+ or
+ ( resid 76 and segid B)
+ ) 2.0 2.0 0.0
+!
+! HADDOCK AIR restraints for 2nd partner
+!
+assign ( resid 39 and segid B)
+ (
+ ( resid 69 and segid A)
+ or
+ ( resid 242 and segid A)
+ or
+ ( resid 259 and segid A)
+ or
+ ( resid 260 and segid A)
+ or
+ ( resid 292 and segid A)
+ or
+ ( resid 294 and segid A)
+ or
+ ( resid 295 and segid A)
+ or
+ ( resid 321 and segid A)
+ or
+ ( resid 323 and segid A)
+ or
+ ( resid 324 and segid A)
+ ) 2.0 2.0 0.0
+!
+assign ( resid 41 and segid B)
+ (
+ ( resid 69 and segid A)
+ or
+ ( resid 242 and segid A)
+ or
+ ( resid 259 and segid A)
+ or
+ ( resid 260 and segid A)
+ or
+ ( resid 292 and segid A)
+ or
+ ( resid 294 and segid A)
+ or
+ ( resid 295 and segid A)
+ or
+ ( resid 321 and segid A)
+ or
+ ( resid 323 and segid A)
+ or
+ ( resid 324 and segid A)
+ ) 2.0 2.0 0.0
+!
+assign ( resid 42 and segid B)
+ (
+ ( resid 69 and segid A)
+ or
+ ( resid 242 and segid A)
+ or
+ ( resid 259 and segid A)
+ or
+ ( resid 260 and segid A)
+ or
+ ( resid 292 and segid A)
+ or
+ ( resid 294 and segid A)
+ or
+ ( resid 295 and segid A)
+ or
+ ( resid 321 and segid A)
+ or
+ ( resid 323 and segid A)
+ or
+ ( resid 324 and segid A)
+ ) 2.0 2.0 0.0
+!
+assign ( resid 44 and segid B)
+ (
+ ( resid 69 and segid A)
+ or
+ ( resid 242 and segid A)
+ or
+ ( resid 259 and segid A)
+ or
+ ( resid 260 and segid A)
+ or
+ ( resid 292 and segid A)
+ or
+ ( resid 294 and segid A)
+ or
+ ( resid 295 and segid A)
+ or
+ ( resid 321 and segid A)
+ or
+ ( resid 323 and segid A)
+ or
+ ( resid 324 and segid A)
+ ) 2.0 2.0 0.0
+!
+assign ( resid 67 and segid B)
+ (
+ ( resid 69 and segid A)
+ or
+ ( resid 242 and segid A)
+ or
+ ( resid 259 and segid A)
+ or
+ ( resid 260 and segid A)
+ or
+ ( resid 292 and segid A)
+ or
+ ( resid 294 and segid A)
+ or
+ ( resid 295 and segid A)
+ or
+ ( resid 321 and segid A)
+ or
+ ( resid 323 and segid A)
+ or
+ ( resid 324 and segid A)
+ ) 2.0 2.0 0.0
+!
+assign ( resid 69 and segid B)
+ (
+ ( resid 69 and segid A)
+ or
+ ( resid 242 and segid A)
+ or
+ ( resid 259 and segid A)
+ or
+ ( resid 260 and segid A)
+ or
+ ( resid 292 and segid A)
+ or
+ ( resid 294 and segid A)
+ or
+ ( resid 295 and segid A)
+ or
+ ( resid 321 and segid A)
+ or
+ ( resid 323 and segid A)
+ or
+ ( resid 324 and segid A)
+ ) 2.0 2.0 0.0
+!
+assign ( resid 71 and segid B)
+ (
+ ( resid 69 and segid A)
+ or
+ ( resid 242 and segid A)
+ or
+ ( resid 259 and segid A)
+ or
+ ( resid 260 and segid A)
+ or
+ ( resid 292 and segid A)
+ or
+ ( resid 294 and segid A)
+ or
+ ( resid 295 and segid A)
+ or
+ ( resid 321 and segid A)
+ or
+ ( resid 323 and segid A)
+ or
+ ( resid 324 and segid A)
+ ) 2.0 2.0 0.0
+!
+assign ( resid 76 and segid B)
+ (
+ ( resid 69 and segid A)
+ or
+ ( resid 242 and segid A)
+ or
+ ( resid 259 and segid A)
+ or
+ ( resid 260 and segid A)
+ or
+ ( resid 292 and segid A)
+ or
+ ( resid 294 and segid A)
+ or
+ ( resid 295 and segid A)
+ or
+ ( resid 321 and segid A)
+ or
+ ( resid 323 and segid A)
+ or
+ ( resid 324 and segid A)
+ ) 2.0 2.0 0.0
diff --git a/examples/rigid_body_docking/rigid_body_docking.toml b/examples/rigid_body_docking/rigid_body_docking.toml
new file mode 100644
index 000000000..ae4d383b5
--- /dev/null
+++ b/examples/rigid_body_docking/rigid_body_docking.toml
@@ -0,0 +1,30 @@
+# ====================================================================
+# Rigid-body docking example
+
+[input]
+# in which order the steps must be executed?
+order = ["topology", "rigidbody"]
+
+# directory in which the scoring will be done
+project_dir = "run1"
+
+# ensemble to be scored
+[input.molecules]
+mol_1 = "1a2k_l_u.pdb"
+mol_2 = "1a2k_r_u.pdb"
+
+# ====================================================================
+[stage]
+# Parameters for each stage are defined below, prefer full paths
+
+########################
+[stage.topology]
+autohis = true
+
+########################
+[stage.rigidbody]
+ambig = 'ambig.tbl'
+sampling = 100
+
+# ====================================================================
+
diff --git a/src/haddock/cns/topology.py b/src/haddock/cns/topology.py
deleted file mode 100644
index 1a130fdd2..000000000
--- a/src/haddock/cns/topology.py
+++ /dev/null
@@ -1,170 +0,0 @@
-"""CNS language translation for topology"""
-from os import linesep
-from haddock.defaults import Default
-from haddock.ontology import Format
-from haddock.cns.util import load_recipe_params, prepare_input
-
-
-def get_topology_header(protonation=None):
- param = load_ff_parameters(Default.PARAMETERS_FILE)
- top = load_ff_topology(Default.TOPOLOGY_FILE)
- link = load_link(Default.LINK_FILE)
- topology_protonation = load_protonation_state(protonation)
- trans_vec = load_trans_vectors(Default.TRANSLATION_VECTORS)
- tensor = load_tensor(Default.TENSORS)
- scatter = load_scatter(Default.SCATTER_LIB)
- axis = load_axis(Default.AXIS)
- water_box = load_waterbox(Default.WATER_BOX['boxtyp20'])
-
- return (param, top, link, topology_protonation, trans_vec, tensor, scatter,
- axis, water_box)
-
-
-def generate_topology(input_pdb, course_path, recipe_str, defaults,
- protonation=None):
- """Generate a HADDOCK topology file from input_pdb"""
- general_param = load_recipe_params(defaults)
-
- param, top, link, topology_protonation, \
- trans_vec, tensor, scatter, \
- axis, water_box = get_topology_header(protonation)
-
- abs_path = input_pdb.resolve().parent.absolute()
- output_pdb_filename = abs_path / (f'{input_pdb.stem}_'
- f'haddock{input_pdb.suffix}')
- output_psf_filename = abs_path / (f'{input_pdb.stem}_'
- f'haddock.{Format.TOPOLOGY}')
- output = prepare_output(output_psf_filename, output_pdb_filename)
-
- input_str = prepare_input(str(input_pdb.resolve().absolute()), course_path)
-
- inp = general_param + param + top + input_str + output + link \
- + topology_protonation + trans_vec + tensor + scatter + axis \
- + water_box + recipe_str
-
- output_inp_filename = abs_path / f'{input_pdb.stem}.{Format.CNS_INPUT}'
- with open(output_inp_filename, 'w') as output_handler:
- output_handler.write(inp)
-
- return output_inp_filename
-
-
-def prepare_output(output_psf_filename, output_pdb_filename):
- """Output of the CNS file"""
- output = f'{linesep}! Output structure{linesep}'
- output += ("eval ($output_psf_filename="
- f" \"{output_psf_filename}\"){linesep}")
- output += ("eval ($output_pdb_filename="
- f" \"{output_pdb_filename}\"){linesep}")
- return output
-
-
-def load_protonation_state(protononation):
- """Prepare the CNS protononation"""
- protonation_header = ''
- if protononation and isinstance(protononation, dict):
- protonation_header += f'{linesep}! Protonation states{linesep}'
-
- for i, chain in enumerate(protononation):
- hise_l = [0] * 10
- hisd_l = [0] * 10
- hisd_counter = 0
- hise_counter = 0
- for res in protononation[chain]:
- state = protononation[chain][res].lower()
- if state == 'hise':
- hise_l[hise_counter] = res
- hise_counter += 1
- if state == 'hisd':
- hisd_l[hisd_counter] = res
- hisd_counter += 1
-
- hise_str = ''
- for e in [(i + 1, c + 1, r) for c, r in enumerate(hise_l)]:
- hise_str += (f'eval ($toppar.hise_resid_{e[0]}_{e[1]}'
- f' = {e[2]}){linesep}')
- hisd_str = ''
- for e in [(i + 1, c + 1, r) for c, r in enumerate(hisd_l)]:
- hisd_str += (f'eval ($toppar.hisd_resid_{e[0]}_{e[1]}'
- f' = {e[2]}){linesep}')
-
- protonation_header += hise_str
- protonation_header += hisd_str
-
- return protonation_header
-
-
-def load_ff_parameters(forcefield_parameters):
- """Add force-field specific parameters to its appropriate places"""
- ff_param_header = f'{linesep}! FF parameters{linesep}'
- ff_param_header += f'parameter{linesep}'
- ff_param_header += f' @@{forcefield_parameters}{linesep}'
- ff_param_header += f'end{linesep}'
-
- return ff_param_header
-
-
-def load_ff_topology(forcefield_topology):
- """Add force-field specific topology to its appropriate places"""
- ff_top_header = f'{linesep}! Toplogy{linesep}'
- ff_top_header += f'topology{linesep}'
- ff_top_header += f' @@{forcefield_topology}{linesep}'
- ff_top_header += f'end{linesep}'
-
- return ff_top_header
-
-
-def load_link(mol_link):
- """Add the link header"""
- link_header = f'{linesep}! Link file{linesep}'
- link_header += f'eval ($link_file = "{mol_link}" ){linesep}'
-
- return link_header
-
-
-def load_trans_vectors(trans_vectors):
- """Add translation vectors"""
- trans_header = f'{linesep}! Translation vectors{linesep}'
- i = 0
- for vector_id in trans_vectors:
- vector_file = trans_vectors[vector_id]
- trans_header += f'eval ($trans_vector_{i} = "{vector_file}" ){linesep}'
- i += 1
-
- return trans_header
-
-
-def load_tensor(tensor):
- """Add tensor information"""
- tensor_header = f'{linesep}! Tensors{linesep}'
- for tensor_id in tensor:
- tensor_file = tensor[tensor_id]
- tensor_header += f'eval (${tensor_id} = "{tensor_file}" ){linesep}'
-
- return tensor_header
-
-
-def load_axis(axis):
- """Add axis"""
- axis_header = f'{linesep}! Axis{linesep}'
- for axis_id in axis:
- axis_file = axis[axis_id]
- axis_header += f'eval (${axis_id} = "{axis_file}" ){linesep}'
-
- return axis_header
-
-
-def load_scatter(scatter_lib):
- """Add scatter library"""
- scatter_header = f'{linesep}! Scatter lib{linesep}'
- scatter_header += f'eval ($scatter_lib = "{scatter_lib}" ){linesep}'
-
- return scatter_header
-
-
-def load_waterbox(waterbox_param):
- """Add waterbox information"""
- water_header = f'{linesep}! Water box{linesep}'
- water_header += f'eval ($boxtyp20 = "{waterbox_param}" ){linesep}'
-
- return water_header
diff --git a/src/haddock/cns/util.py b/src/haddock/cns/util.py
index 155dbf22e..5e1b0352d 100644
--- a/src/haddock/cns/util.py
+++ b/src/haddock/cns/util.py
@@ -2,9 +2,29 @@
from os import linesep
from haddock.pdbutil import PDBFactory
from haddock.mathutil import RandomNumberGenerator
+from haddock.defaults import Default
+from haddock.ontology import Format
+# from haddock.cns.util import load_workflow_params, prepare_input
+RND = RandomNumberGenerator()
-def load_recipe_params(default_params):
+
+def generate_default_header(protonation=None):
+ param = load_ff_parameters(Default.PARAMETERS_FILE)
+ top = load_ff_topology(Default.TOPOLOGY_FILE)
+ link = load_link(Default.LINK_FILE)
+ topology_protonation = load_protonation_state(protonation)
+ trans_vec = load_trans_vectors(Default.TRANSLATION_VECTORS)
+ tensor = load_tensor(Default.TENSORS)
+ scatter = load_scatter(Default.SCATTER_LIB)
+ axis = load_axis(Default.AXIS)
+ water_box = load_waterbox(Default.WATER_BOX['boxtyp20'])
+
+ return (param, top, link, topology_protonation, trans_vec, tensor, scatter,
+ axis, water_box)
+
+
+def load_workflow_params(default_params):
"""Writes the values at the header section"""
param_header = f'{linesep}! Parameters{linesep}'
@@ -45,7 +65,179 @@ def load_recipe_params(default_params):
return param_header
-def prepare_input(pdb_input, course_path, psf_input=None):
+def load_ff_parameters(forcefield_parameters):
+ """Add force-field specific parameters to its appropriate places"""
+ ff_param_header = f'{linesep}! FF parameters{linesep}'
+ ff_param_header += f'parameter{linesep}'
+ ff_param_header += f' @@{forcefield_parameters}{linesep}'
+ ff_param_header += f'end{linesep}'
+
+ return ff_param_header
+
+
+def load_ff_topology(forcefield_topology):
+ """Add force-field specific topology to its appropriate places"""
+ ff_top_header = f'{linesep}! Toplogy{linesep}'
+ ff_top_header += f'topology{linesep}'
+ ff_top_header += f' @@{forcefield_topology}{linesep}'
+ ff_top_header += f'end{linesep}'
+
+ return ff_top_header
+
+
+def load_link(mol_link):
+ """Add the link header"""
+ link_header = f'{linesep}! Link file{linesep}'
+ link_header += f'eval ($link_file = "{mol_link}" ){linesep}'
+
+ return link_header
+
+
+def load_trans_vectors(trans_vectors):
+ """Add translation vectors"""
+ trans_header = f'{linesep}! Translation vectors{linesep}'
+ i = 0
+ for vector_id in trans_vectors:
+ vector_file = trans_vectors[vector_id]
+ trans_header += f'eval ($trans_vector_{i} = "{vector_file}" ){linesep}'
+ i += 1
+
+ return trans_header
+
+
+def load_tensor(tensor):
+ """Add tensor information"""
+ tensor_header = f'{linesep}! Tensors{linesep}'
+ for tensor_id in tensor:
+ tensor_file = tensor[tensor_id]
+ tensor_header += f'eval (${tensor_id} = "{tensor_file}" ){linesep}'
+
+ return tensor_header
+
+
+def load_axis(axis):
+ """Add axis"""
+ axis_header = f'{linesep}! Axis{linesep}'
+ for axis_id in axis:
+ axis_file = axis[axis_id]
+ axis_header += f'eval (${axis_id} = "{axis_file}" ){linesep}'
+
+ return axis_header
+
+
+def load_scatter(scatter_lib):
+ """Add scatter library"""
+ scatter_header = f'{linesep}! Scatter lib{linesep}'
+ scatter_header += f'eval ($scatter_lib = "{scatter_lib}" ){linesep}'
+
+ return scatter_header
+
+
+def load_waterbox(waterbox_param):
+ """Add waterbox information"""
+ water_header = f'{linesep}! Water box{linesep}'
+ water_header += f'eval ($boxtyp20 = "{waterbox_param}" ){linesep}'
+
+ return water_header
+
+
+def load_ambig(ambig_f):
+ """Add ambig file"""
+ ambig_str = f'eval ($ambig_fname="{str(ambig_f)}"){linesep}'
+ return ambig_str
+
+
+def load_unambig(unambig_f):
+ """Add unambig file"""
+ unambig_str = f'eval ($unambig_fname="{str(unambig_f)}"){linesep}'
+ return unambig_str
+
+
+def load_hbond(hbond_f):
+ """Add hbond file"""
+ hbond_str = f'eval ($hbond_fname="{hbond_f}"){linesep}'
+ return hbond_str
+
+
+def load_dihe(dihe_f):
+ """Add dihedral file"""
+ dihe_str = f'eval ($dihe_fname="{dihe_f}"){linesep}'
+ return dihe_str
+
+
+def load_tensor_tbl(tensor_f):
+ """Add tensor tbl file"""
+ tensor_str = f'eval ($tensor_tbl="{tensor_f}"){linesep}'
+ return tensor_str
+
+
+def prepare_output(output_psf_filename, output_pdb_filename):
+ """Output of the CNS file"""
+ output = f'{linesep}! Output structure{linesep}'
+ output += ("eval ($output_psf_filename="
+ f" \"{output_psf_filename}\"){linesep}")
+ output += ("eval ($output_pdb_filename="
+ f" \"{output_pdb_filename}\"){linesep}")
+ return output
+
+
+def load_protonation_state(protononation):
+ """Prepare the CNS protononation"""
+ protonation_header = ''
+ if protononation and isinstance(protononation, dict):
+ protonation_header += f'{linesep}! Protonation states{linesep}'
+
+ for i, chain in enumerate(protononation):
+ hise_l = [0] * 10
+ hisd_l = [0] * 10
+ hisd_counter = 0
+ hise_counter = 0
+ for res in protononation[chain]:
+ state = protononation[chain][res].lower()
+ if state == 'hise':
+ hise_l[hise_counter] = res
+ hise_counter += 1
+ if state == 'hisd':
+ hisd_l[hisd_counter] = res
+ hisd_counter += 1
+
+ hise_str = ''
+ for e in [(i + 1, c + 1, r) for c, r in enumerate(hise_l)]:
+ hise_str += (f'eval ($toppar.hise_resid_{e[0]}_{e[1]}'
+ f' = {e[2]}){linesep}')
+ hisd_str = ''
+ for e in [(i + 1, c + 1, r) for c, r in enumerate(hisd_l)]:
+ hisd_str += (f'eval ($toppar.hisd_resid_{e[0]}_{e[1]}'
+ f' = {e[2]}){linesep}')
+
+ protonation_header += hise_str
+ protonation_header += hisd_str
+
+ return protonation_header
+
+
+# This is used by docking
+def prepare_multiple_input(pdb_input_list, psf_input_list):
+ input_str = f'{linesep}! Input structure{linesep}'
+ for psf in psf_input_list:
+ input_str += f'structure{linesep}'
+ input_str += f' @@{psf}{linesep}'
+ input_str += f'end{linesep}'
+
+ for pdb in pdb_input_list:
+ input_str += f'coor @@{pdb}{linesep}'
+
+ ncomponents = len(pdb_input_list)
+ input_str += f'eval ($ncomponents={ncomponents}){linesep}'
+
+ seed = RND.randint(100, 999)
+ input_str += f'eval ($seed={seed}){linesep}'
+
+ return input_str
+
+
+# This is used by Topology and Scoring
+def prepare_single_input(pdb_input, psf_input=None):
"""Input of the CNS file.
This section will be written for any recipe even if some CNS variables
@@ -54,27 +246,18 @@ def prepare_input(pdb_input, course_path, psf_input=None):
input_str = f'{linesep}! Input structure{linesep}'
if psf_input:
- if isinstance(psf_input, str):
- input_str += f'structure{linesep}'
- input_str += f' @@{psf_input}{linesep}'
- input_str += f'end{linesep}'
+ # if isinstance(psf_input, str):
+ input_str += f'structure{linesep}'
+ input_str += f' @@{psf_input}{linesep}'
+ input_str += f'end{linesep}'
+ input_str += f'coor @@{pdb_input}{linesep}'
if isinstance(psf_input, list):
input_str += f'structure{linesep}'
for psf in psf_input:
input_str += f' @@{psf}{linesep}'
input_str += f'end{linesep}'
-
- if isinstance(pdb_input, str):
- if psf_input:
- input_str += f'coor @@{pdb_input}{linesep}'
-
- # $file variable is still used by some CNS recipes, need refactoring!
- input_str += f'eval ($file=\"{pdb_input}\"){linesep}'
-
- if isinstance(pdb_input, (list, tuple)):
- for pdb in pdb_input:
- input_str += f'coor @@{pdb}{linesep}'
-
+ # $file variable is still used by some CNS recipes, need refactoring!
+ input_str += f'eval ($file=\"{pdb_input}\"){linesep}'
segids, chains = PDBFactory.identify_chainseg(pdb_input)
chainsegs = sorted(list(set(segids) | set(chains)))
@@ -85,38 +268,7 @@ def prepare_input(pdb_input, course_path, psf_input=None):
for i, segid in enumerate(chainsegs):
input_str += f'eval ($prot_segid_{i+1}="{segid}"){linesep}'
- try:
- ambig_fname = list(course_path.glob('ambig.tbl'))[0]
- input_str += f'eval ($ambig_fname="{ambig_fname}"){linesep}'
- except IndexError:
- input_str += f'eval ($ambig_fname=""){linesep}'
-
- try:
- unambig_fname = list(course_path.glob('unambig.tbl'))[0]
- input_str += f'eval ($unambig_fname="{unambig_fname}"){linesep}'
- except IndexError:
- input_str += f'eval ($unambig_fname=""){linesep}'
-
- try:
- hbond_fname = list(course_path.glob('hbond.tbl'))[0]
- input_str += f'eval ($hbond_fname="{hbond_fname}"){linesep}'
- except IndexError:
- input_str += f'eval ($hbond_fname=""){linesep}'
-
- try:
- dihe_fname = list(course_path.glob('dihe.tbl'))[0]
- input_str += f'eval ($dihe_fname="{dihe_fname}"){linesep}'
- except IndexError:
- input_str += f'eval ($dihe_fname=""){linesep}'
-
- try:
- tensor_fname = list(course_path.glob('tensor.tbl'))[0]
- input_str += f'eval ($tensor_tbl="{tensor_fname}"){linesep}'
- except IndexError:
- input_str += f'eval ($tensor_fname=""){linesep}'
-
- rnd = RandomNumberGenerator()
- seed = rnd.randint(100, 999)
+ seed = RND.randint(100, 999)
input_str += f'eval ($seed={seed}){linesep}'
return input_str
diff --git a/src/haddock/gear/prepare_run.py b/src/haddock/gear/prepare_run.py
index 4b92230be..755c4948e 100644
--- a/src/haddock/gear/prepare_run.py
+++ b/src/haddock/gear/prepare_run.py
@@ -1,5 +1,4 @@
"""Logic pertraining to preparing the run files and folders."""
-import copy
import logging
import shutil
from pathlib import Path
@@ -8,6 +7,7 @@
from haddock import modules_folder
from haddock.error import ConfigurationError
+from haddock.libs.libutil import copy_files_to_dir
logger = logging.getLogger(__name__)
@@ -116,10 +116,36 @@ def create_begin_files(params):
begin_dir.mkdir()
data_dir.mkdir()
- for mol_id, mol_path in params['input']['molecules'].items():
- shutil.copy(mol_path, data_dir)
- begin_mol = (begin_dir / f'{mol_id}.pdb').resolve()
+ copy_files_to_dir(params['input']['molecules'].values(), data_dir)
+ copy_molecules_to_begin_folder(params['input']['molecules'], begin_dir)
+ copy_ambig_files(params, begin_dir)
+
+ return
+
+
+def copy_molecules_to_begin_folder(mol_dict, begin_dir):
+ """Copy molecules to run directory."""
+ for mol_id, mol_path in mol_dict.items():
+
+ begin_mol = Path(begin_dir, f'{mol_id}.pdb').resolve()
shutil.copy(mol_path, begin_mol)
+ mol_dict[mol_id] = begin_mol
+
+
+def copy_ambig_files(params, directory):
+ """Copy ambiguity table files to run directory and updates new path."""
+ for step, step_dict in params['stage'].items():
+ for key, value in step_dict.items():
+ if key == 'ambig':
+ ambig_f = Path(value).resolve()
+ new_loc = Path(directory , step, 'ambig.tbl')
+ new_loc.parent.mkdir(exist_ok=True)
+
+ try:
+ shutil.copy(ambig_f, new_loc)
+ except FileNotFoundError:
+ _msg = f'Stage: {step} ambig file {ambig_f.name} not found'
+ raise ConfigurationError(_msg)
- params['input']['molecules'][mol_id] = begin_mol
+ step_dict[key] = new_loc
diff --git a/src/haddock/libs/libutil.py b/src/haddock/libs/libutil.py
index fe22cba2f..37df0d8be 100644
--- a/src/haddock/libs/libutil.py
+++ b/src/haddock/libs/libutil.py
@@ -1,4 +1,5 @@
"""General utilities."""
+import shutil
def get_result_or_same_in_list(function, value):
@@ -12,3 +13,19 @@ def get_result_or_same_in_list(function, value):
"""
result = function(value)
return result if result else [value]
+
+
+def copy_files_to_dir(paths, directory):
+ """
+ Copy files to directory.
+
+ Parameters
+ ----------
+ paths : iterable of paths
+ Source files.
+
+ directory : path
+ Where to copy files to.
+ """
+ for path in paths:
+ shutil.copy(path, directory)
diff --git a/src/haddock/modules/rigidbody/__init__.py b/src/haddock/modules/rigidbody/__init__.py
new file mode 100644
index 000000000..e69de29bb
diff --git a/src/haddock/modules/rigidbody/cns/bestener.cns b/src/haddock/modules/rigidbody/cns/bestener.cns
new file mode 100644
index 000000000..bc696927d
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/bestener.cns
@@ -0,0 +1,157 @@
+! bestener.cns
+! Store best score model from rigid-body dokcing (it0)
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+ eval ($kinter = 1.0)
+ @RUN:scale_inter_mini.cns
+
+ evaluate ($unamb_scale = $Data.unamb_cool3)
+ evaluate ($ambig_scale = $Data.amb_cool3)
+ evaluate ($hbond_scale = $Data.hbond_cool3)
+
+ noe
+ scale dist $unamb_scale
+ scale ambi $ambig_scale
+ scale hbon $hbond_scale
+ scale symm 0.0
+ end
+
+ evaluate ($nrdc=1)
+ while ($nrdc <= $data.numrdc) loop rdc
+ evaluate ($cln = "rd" + encode($nrdc) )
+ if ($Data.flags.sani eq true) then
+ sani class $cln force $Data.rdc_cool3_$nrdc end
+ end if
+ if ($Data.flags.xrdc eq true) then
+ xrdc class $cln force $Data.rdc_cool3_$nrdc end
+ end if
+ if ($Data.flags.vean eq true) then
+ vean class $cln force $Data.fin_bor_cool3_$nrdc $Data.fin_cen_cool3_$nrdc end
+ end if
+ evaluate ($nrdc = $nrdc + 1)
+ end loop rdc
+
+ evaluate ($ndani=1)
+ while ($ndani <= $data.numdani) loop dani
+ evaluate ($cln = "da" + encode($ndani) )
+ if ($Data.flags.dani eq true) then
+ dani class $cln force $Data.dan_cool3_$ndani end
+ end if
+ evaluate ($ndani = $ndani + 1)
+ end loop dani
+
+ evaluate ($npcs=1)
+ while ($npcs <= $data.numpcs) loop pcs
+ evaluate ($cln = "pc" + encode($ndani) )
+ if ($Data.flags.xpcs eq true) then
+ xpcs class $cln force $Data.pcs_cool3_$npcs end
+ end if
+ evaluate ($npcs = $npcs + 1)
+ end loop pcs
+
+ evaluate ($ener = 0)
+ evaluate ($vdw = 0)
+ evaluate ($elec = 0)
+ evaluate ($noe = 0)
+ evaluate ($coll = 0)
+ evaluate ($eair = 0)
+ evaluate ($cdih = 0)
+ evaluate ($vean = 0)
+ evaluate ($sani = 0)
+ evaluate ($xrdc = 0)
+ evaluate ($xpcs = 0)
+ evaluate ($dani = 0)
+ evaluate ($esym = 0)
+ evaluate ($zhar = 0)
+ evaluate ($bsa = 0)
+ evaluate ($desolv = 0.0)
+ evaluate ($lcc = 0.0)
+
+ energy end
+ evaluate ($eair = $noe)
+
+ if ($Data.flags.sym eq true) then
+ noe
+ scale * 0.0
+ scale symm $Data.ksym
+ end
+ energy end
+ evaluate ($esym = $noe)
+ end if
+
+ if ($SaProtocol.rigidtrans eq true) then
+ inline @RUN:bsa.cns
+ end if
+
+ ! get the local cross-correlation for cryo-EM data
+ if ($data.flags.em = true) then
+! @RUN:em_calc_lcc.cns(Toppar=$toppar; Data=$data; Saprotocol=$saprotocol; lcc=$lcc;)
+ @RUN:em_calc_lcc.cns
+ end if
+
+ evaluate ($etot = $iterations.w_vdw * $vdw)
+ evaluate ($etot = $etot + $iterations.w_elec * $elec)
+ evaluate ($etot = $etot + $iterations.w_dist * $eair)
+ evaluate ($etot = $etot + $iterations.w_rg * $coll)
+ evaluate ($etot = $etot + $iterations.w_cdih * $cdih)
+ evaluate ($etot = $etot + $iterations.w_sani * $sani)
+ evaluate ($etot = $etot + $iterations.w_xrdc * $xrdc)
+ evaluate ($etot = $etot + $iterations.w_xpcs * $xpcs)
+ evaluate ($etot = $etot + $iterations.w_dani * $dani)
+ evaluate ($etot = $etot + $iterations.w_vean * $vean)
+ evaluate ($etot = $etot + $iterations.w_sym * $esym)
+ evaluate ($etot = $etot + $iterations.w_zres * $zhar)
+ evaluate ($etot = $etot + $iterations.w_bsa * $bsa)
+ evaluate ($etot = $etot + $iterations.w_desolv * $desolv)
+ evaluate ($etot = $etot + $iterations.w_lcc * $lcc)
+
+ if ($nfirst = 1) then
+ evaluate ($bestener = $etot)
+ evaluate ($bestair = $eair)
+ evaluate ($ncvbest = $npart)
+ do (refx = x) (all)
+ do (refy = y) (all)
+ do (refz = z) (all)
+ evaluate ($nfirst = 0)
+ if ($data.waterdock eq true) then
+ ident (store3) (not all)
+ ident (store3) (store5)
+ else
+ ident (store3) (not all)
+ end if
+ else
+ if ($etot < $bestener) then
+ evaluate ($bestener = $etot)
+ evaluate ($bestair = $eair)
+ evaluate ($ncvbest = $npart)
+ do (refx = x) (all)
+ do (refy = y) (all)
+ do (refz = z) (all)
+ if ($data.waterdock eq true) then
+ ident (store3) (not all)
+ ident (store3) (store5)
+ end if
+ end if
+ end if
+
+ evaluate ($kinter = $SaProtocol.inter_rigid)
+ @RUN:scale_inter_mini.cns
+
+ evaluate ($unamb_scale = $unamb_scale_store)
+ evaluate ($ambig_scale = $ambig_scale_store)
+ evaluate ($hbond_scale = $hbond_scale_store)
+ evaluate ($symm_scale = $symm_scale_store)
+
+ noe
+ scale dist $unamb_scale
+ scale ambi $ambig_scale
+ scale hbon $hbond_scale
+ scale symm $symm_scale
+ end
diff --git a/src/haddock/modules/rigidbody/cns/bsa.cns b/src/haddock/modules/rigidbody/cns/bsa.cns
new file mode 100644
index 000000000..747120788
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/bsa.cns
@@ -0,0 +1,51 @@
+
+! Calculate buried surface area and desolvation energy of the complex
+!
+! ***********************************************************************
+! * Copyright 2003-2016 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+{====>} {* define ASA-based solvation parameters *}
+inline @RUN:def_solv_param.cns
+
+{====>} {* buried surface area and desolvation of single chains *}
+evaluate ($nchain1 = 0)
+evaluate ($saafree = 0)
+evaluate ($esolfree = 0)
+while ($nchain1 < $data.ncomponents) loop nloop1
+ evaluate ($nchain1 = $nchain1 + 1)
+ {====>} {* buried surface area and desolvation*}
+ do (rmsd = 0) (all)
+ surface mode=access accu=0.075 rh2o=1.4 sele=(segid $Toppar.prot_segid_$nchain1 and not ((resn WAT or resn HOH or resn TIP*) or resn DMS or resn SHA)) end
+ show sum (rmsd) (segid $Toppar.prot_segid_$nchain1 and not ((resn WAT or resn HOH or resn TIP*) or resn DMS or resn SHA))
+ evaluate ($saafree = $saafree + $result)
+ do (store2 = rmsd * store1) (segid $Toppar.prot_segid_$nchain1 and not ((resn WAT or resn HOH or resn TIP*) or resn DMS or resn SHA))
+ show sum (store2) (segid $Toppar.prot_segid_$nchain1 and not ((resn WAT or resn HOH or resn TIP*) or resn DMS or resn SHA))
+ evaluate ($esolfree = $esolfree + $result)
+end loop nloop1
+
+{====>} {* buried surface area and desolvation of complex *}
+do (rmsd = 0) (all)
+do (store2 = 0) (all)
+surface mode=access accu=0.075 rh2o=1.4 sele=(not ((resn WAT or resn HOH or resn TIP*) or resn DMS or resn SHA)) end
+show sum (rmsd) (not ((resn WAT or resn HOH or resn TIP*) or resn DMS or resn SHA))
+evaluate ($satot = $result)
+do (store2 = rmsd * store1) (not ((resn WAT or resn HOH or resn TIP*) or resn DMS or resn SHA))
+show sum (store2) (not ((resn WAT or resn HOH or resn TIP*) or resn DMS or resn SHA))
+evaluate ($esolcplx = $result)
+evaluate ($saburied = $saafree - $satot)
+! minimum BSA value set to 15 (one H atom would have SASA of 12.56 A**2)
+if ($saburied < 15) then
+ evaluate ($saburied = -999999)
+end if
+
+evaluate ($edesolv = $esolcplx - $esolfree)
+
+if ($data.ncomponents eq 1) then
+ evaluate ($bsa = 0)
+ evaluate ($desolv = 0)
+end if
diff --git a/src/haddock/modules/rigidbody/cns/centroids_create.cns b/src/haddock/modules/rigidbody/cns/centroids_create.cns
new file mode 100644
index 000000000..1976346e8
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/centroids_create.cns
@@ -0,0 +1,56 @@
+!module (ncomponents; Toppar;)
+ {Create and initialize Dummy residues for each segid
+
+ Parameters
+ ----------
+ ncomponents : int
+ Number of components/segids
+
+ Toppar : data-structure
+ The Toppar data-structure
+
+ Side-effects
+ ------------
+ A DUM residue is appended to each segid and placed at the origin
+ }
+
+ ! define topology of DUM residue
+ topology
+ mass DD 100.00
+ residue DUM group
+ atom DUM type=DD charge=0.000 end
+ atom MAP type=DD charge=0.000 end
+ end
+ end
+ ! define non-bonded parameters
+ parameter
+ nonbonded DD 0.001 0.001 0.001 0.001 end
+ end
+
+ ! place dummy atom of dummy residue in the center of each chain
+ evaluate($nchain1 = 0)
+ while ($nchain1 < &ncomponents) loop nloopdum
+ evaluate($nchain1 = $nchain1 + 1)
+
+ ! create the dummy residue
+ segment
+ name="TMP1"
+ chain
+ sequence "DUM" end
+ end
+ end
+
+ ! set the residue id of dummy to last residue + 1
+ show max(decode(resid)) (segid &Toppar.prot_segid_$nchain1)
+ evaluate($maxresid = $result)
+
+ ! change the segid of the dummy residue
+ do (segid = &Toppar.prot_segid_$nchain1) (segid TMP1)
+
+ ! set residue id and coordinate of the dummy residue
+ do (x = 0) (segid &Toppar.prot_segid_$nchain1 and resn DUM)
+ do (y = 0) (segid &Toppar.prot_segid_$nchain1 and resn DUM)
+ do (z = 0) (segid &Toppar.prot_segid_$nchain1 and resn DUM)
+ do (resid = encode($maxresid + 1)) (segid &Toppar.prot_segid_$nchain1 and resn DUM)
+
+ end loop nloopdum
diff --git a/src/haddock/modules/rigidbody/cns/centroids_init_placement.cns b/src/haddock/modules/rigidbody/cns/centroids_init_placement.cns
new file mode 100644
index 000000000..a5ed667c8
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/centroids_init_placement.cns
@@ -0,0 +1,115 @@
+proc cross(in1; in2; out;)
+ {Calculate the cross-product of two vectors}
+ eval(&out.x = &in1.y * &in2.z - &in1.z * &in2.y)
+ eval(&out.y = &in1.z * &in2.x - &in1.x * &in2.z)
+ eval(&out.z = &in1.x * &in2.y - &in1.y * &in2.x)
+endp
+
+proc get_angle(in1; in2; angle;)
+ {Calculate the angle in degree between two vectors}
+ call inner(in1=&in1; in2=&in2; out=$tmp)
+ call norm(vec=&in1; norm=$norm1;)
+ call norm(vec=&in2; norm=$norm2;)
+ eval(&angle = acos($tmp / ($norm1 * $norm2)))
+endp
+
+proc inner(in1; in2; out;)
+ {In-product of two vectors}
+ eval(&out = &in1.x * &in2.x + &in1.y * &in2.y + &in1.z * &in2.z)
+endp
+
+proc norm(vec; norm;)
+ {Calculates the norm of a vector}
+ eval(&norm = sqrt(&vec.x**2 + &vec.y**2 + &vec.z**2))
+endp
+
+! get center of map coordinates
+show average(x) (name MAP)
+eval($map_ave.x = $RESULT)
+show average(y) (name MAP)
+eval($map_ave.y = $RESULT)
+show average(z) (name MAP)
+eval($map_ave.z = $RESULT)
+
+! determine whether the molecules should be placed in the same plane of the
+! centroids for symmetric systems
+eval($place_molecules_in_plane = false)
+if ($data.ncomponents > 2) then
+ if ($data.flags.sym = true) then
+ eval($place_molecules_in_plane = true)
+ end if
+end if
+
+! in case of c-symmetry get axis of symmetry from map-coordinates
+if ($place_molecules_in_plane = true) then
+
+ ! axis of symmetry is orthogonal to the symmetry plane
+ ! get two vectors representing the symmetry plane
+ eval($pq.x = $Data.centroids.xcom_1 - $map_ave.x)
+ eval($pq.y = $data.centroids.ycom_1 - $map_ave.y)
+ eval($pq.z = $data.centroids.zcom_1 - $map_ave.z)
+ eval($pr.x = $data.centroids.xcom_2 - $map_ave.x)
+ eval($pr.y = $data.centroids.ycom_2 - $map_ave.y)
+ eval($pr.z = $data.centroids.zcom_2 - $map_ave.z)
+
+ ! the axis of symmetry is orthogonal to the symmetry plane and
+ ! is the cross-product of those two vectors
+ call cross(in1=$pq; in2=$pr; out=$sym_axis;)
+
+ ! get angle between the axis of symmetry and current symmetry z-axis
+ eval($z_axis.x = 0)
+ eval($z_axis.y = 0)
+ eval($z_axis.z = 1)
+ call get_angle(in1=$sym_axis; in2=$z_axis; angle=$angle)
+
+ ! rotate the current system around the axis orthogonal to the
+ ! current axis of symmetry and future axis of symmetry
+ ! first get an orthogonal vector to the axis of symmetry
+ call cross(in1=$z_axis; in2=$sym_axis; out=$rot_axis;)
+
+ ! do the rotation around the origin
+ eval($nchain1 = 0)
+ while ($nchain1 < $Data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ coor rotate
+ selection=((segid $Toppar.prot_segid_$nchain1 or segid $watersegname_$nchain1) and not name MAP)
+ axis ($rot_axis.x $rot_axis.y $rot_axis.z) $angle
+ end
+ end loop nloop1
+
+ ! perform an extra random rotation around the symmetry axis for better
+ ! unbiases sampling for volume data
+ eval($nchain1 = 0)
+ eval($angle = 360.0 * random())
+ while ($nchain1 < $Data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ coor rotate
+ selection=((segid $Toppar.prot_segid_$nchain1 or segid $watersegname_$nchain1) and not name MAP)
+ axis ($sym_axis.x $sym_axis.y $sym_axis.z) $angle
+ end
+ end loop nloop1
+else
+ ! random rotation of the whole system around origin to reduce bias
+ ! for volume data fitting
+! @RUN:get_random_rotation.cns(Rotation=$rr;)
+ @RUN:get_random_rotation.cns
+ eval($nchain1 = 0)
+ while ($nchain1 < $Data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ coor rotate
+ selection=((segid $Toppar.prot_segid_$nchain1 or segid $watersegname_$nchain1) and not name MAP)
+ quaternion $rr.q0 $rr.q1 $rr.q2 $rr.q3
+ end
+ end loop nloop1
+end if ! $place_molecules_in_plane = true
+
+! translate subunits so that the map-center is the origin
+eval($nchain1 = 0)
+while ($nchain1 < $Data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+
+ coor translate
+ selection=((segid $Toppar.prot_segid_$nchain1 or segid $watersegname_$nchain1) and not name MAP)
+ vector=($map_ave.x $map_ave.y $map_ave.z)
+ end
+end loop nloop1
diff --git a/src/haddock/modules/rigidbody/cns/centroids_initialize.cns b/src/haddock/modules/rigidbody/cns/centroids_initialize.cns
new file mode 100644
index 000000000..eb4d579b6
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/centroids_initialize.cns
@@ -0,0 +1,17 @@
+{Places DUM-residue on the center of each segid}
+
+eval($nchain1 = 0)
+while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+
+ show ave(x) (segid $Toppar.prot_segid_$nchain1 and (not name H*) and (not resn DUM))
+ eval($center.x = $RESULT)
+ show ave(y) (segid $Toppar.prot_segid_$nchain1 and (not name H*) and (not resn DUM))
+ eval($center.y = $RESULT)
+ show ave(z) (segid $Toppar.prot_segid_$nchain1 and (not name H*) and (not resn DUM))
+ eval($center.z = $RESULT)
+
+ do (x = $center.x) (segid $Toppar.prot_segid_$nchain1 and resn DUM)
+ do (y = $center.y) (segid $Toppar.prot_segid_$nchain1 and resn DUM)
+ do (z = $center.z) (segid $Toppar.prot_segid_$nchain1 and resn DUM)
+end loop nloop1
diff --git a/src/haddock/modules/rigidbody/cns/centroids_set_map.cns b/src/haddock/modules/rigidbody/cns/centroids_set_map.cns
new file mode 100644
index 000000000..21443c533
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/centroids_set_map.cns
@@ -0,0 +1,8 @@
+! set coordinates of centroids (MAP atom)
+evaluate($nchain1 = 0)
+while ($nchain1 < $Data.ncomponents) loop nloop1
+ evaluate($nchain1 = $nchain1 + 1)
+ do (x = $Data.centroids.xcom_$nchain1) (segid $Toppar.prot_segid_$nchain1 and name MAP)
+ do (y = $Data.centroids.ycom_$nchain1) (segid $Toppar.prot_segid_$nchain1 and name MAP)
+ do (z = $Data.centroids.zcom_$nchain1) (segid $Toppar.prot_segid_$nchain1 and name MAP)
+end loop nloop1
diff --git a/src/haddock/modules/rigidbody/cns/centroids_set_restraints.cns b/src/haddock/modules/rigidbody/cns/centroids_set_restraints.cns
new file mode 100644
index 000000000..92469348c
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/centroids_set_restraints.cns
@@ -0,0 +1,70 @@
+{Sets the centroid based distance restraints}
+
+if ($iteration = 0) then
+
+ noe
+ ! define a new class for the centroid based distance restraints
+ class centroid
+ averaging centroid sum
+ potential centroid soft
+ scale centroid $Data.centroids.kscale
+ sqconstant centroid 1.0
+ sqexponent centroid 2
+ soexponent centroid 1
+ rswitch centroid 1.0
+ sqoffset centroid 0.0
+ asymptote centroid 2.0
+ msoexponent centroid 1
+ masymptote centroid -0.1
+ mrswitch centroid 1.0
+
+ ! set the restraints between each DUM and MAP atom for each chain. in case
+ ! of ambiguous restraints, each DUM atom is assigned with all MAP atoms
+ evaluate($nchain1 = 0)
+ while ($nchain1 < $Data.ncomponents) loop distloop
+ evaluate($nchain1 = $nchain1 + 1)
+
+ if ($Data.centroids.ambi_$nchain1 = true) then
+ assign (name MAP)
+ ((name DUM) and (segid $Toppar.prot_segid_$nchain1)) 0.0 0.0 0.0
+ else
+ assign ((name MAP) and (segid $Toppar.prot_segid_$nchain1))
+ ((name DUM) and (segid $Toppar.prot_segid_$nchain1)) 0.0 0.0 0.0
+ end if
+ end loop distloop
+ end
+end if
+
+if ($iteration > 0) then
+
+! define centroid based distance restraints for expand/refine protocol
+
+ noe
+ ! define a new class for the centroid based distance restraints
+ class centroid
+ averaging centroid center
+ potential centroid soft
+ scale centroid $Data.centroids.kscale
+ sqconstant centroid 1.0
+ sqexponent centroid 2
+ soexponent centroid 1
+ rswitch centroid 1.0
+ sqoffset centroid 0.0
+ asymptote centroid 2.0
+ msoexponent centroid 1
+ masymptote centroid -0.1
+ mrswitch centroid 1.0
+
+ ! set the restraints between the heavy atoms of each chain and the
+ ! initially stored center of mass of each chain
+ evaluate($nchain1 = 0)
+ while ($nchain1 < $Data.ncomponents) loop distloop
+ evaluate($nchain1 = $nchain1 + 1)
+
+ assign (not name H* and not name DUM and segid $Toppar.prot_segid_$nchain1)
+ (name DUM and segid $Toppar.prot_segid_$nchain1) 0.0 0.0 0.0
+ end loop distloop
+
+ end
+
+end if
diff --git a/src/haddock/modules/rigidbody/cns/charge-beads-interactions.cns b/src/haddock/modules/rigidbody/cns/charge-beads-interactions.cns
new file mode 100644
index 000000000..88edac556
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/charge-beads-interactions.cns
@@ -0,0 +1,33 @@
+for $id1 in id ( (resn SER or resn THR or resn ASN or resn GLN) and name BB ) loop c1beads
+
+ show (segid) (id $id1)
+ evaluate ($cgsegid=$result)
+ show (resid) (id $id1)
+ evaluate ($cgresid=$result)
+
+ igroup
+ ! turn off all vdw interactions between charged beads and all beads
+ interaction (segid $cgsegid and resid $cgresid and name SCD1) (all) weight vdw 0.0 end
+ interaction (segid $cgsegid and resid $cgresid and name SCD2) (all) weight vdw 0.0 end
+
+ ! turn off all vdw and elec interactions between the charged beads within one residue
+ interaction (segid $cgsegid and resid $cgresid and name SCD1)
+ (segid $cgsegid and resid $cgresid and name SCD2) weight * 1.0 vdw 0.0 elec 0.0 end
+ end
+
+end loop c1beads
+
+for $id1 in id ( (resn LYS or resn ARG or resn ASP or resn GLU) and name BB ) loop c2beads
+
+ show (segid) (id $id1)
+ evaluate ($cgsegid=$result)
+ show (resid) (id $id1)
+ evaluate ($cgresid=$result)
+
+ igroup
+ ! turn off all vdw interactions between charged beads and all beads
+ interaction (segid $cgsegid and resid $cgresid and name SCD1) (all) weight vdw 0.0 end
+ end
+
+end loop c2beads
+
diff --git a/src/haddock/modules/rigidbody/cns/check-homomers.cns b/src/haddock/modules/rigidbody/cns/check-homomers.cns
new file mode 100644
index 000000000..2699f1e2e
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/check-homomers.cns
@@ -0,0 +1,56 @@
+! check-homomers.cns
+! check for homomeric complexes
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+
+ evaluate ($homosymmetry = false)
+
+ evaluate($n_moving_mol = 0)
+ evaluate ($ncount = 0)
+ while ($ncount < $data.ncomponents) loop checkmol
+ evaluate ($ncount = $ncount + 1)
+ if ($Toppar.shape_$ncount eq false) then
+ evaluate($n_moving_mol = $n_moving_mol + 1)
+ end if
+ end loop checkmol
+
+ if ($data.flags.sym eq true) then
+ if ($data.numc2sym > 0) then
+ if ($n_moving_mol = 2) then
+ evaluate ($homosymmetry = true)
+ end if
+ end if
+ if ($data.numc2sym = 6) then
+ if ($n_moving_mol = 4) then
+ evaluate ($homosymmetry = true)
+ end if
+ end if
+ if ($data.numc3sym > 0) then
+ if ($n_moving_mol = 3) then
+ evaluate ($homosymmetry = true)
+ end if
+ end if
+ if ($data.numc4sym > 0) then
+ if ($n_moving_mol = 4) then
+ evaluate ($homosymmetry = true)
+ end if
+ end if
+ if ($data.numc5sym > 0) then
+ if ($n_moving_mol = 5) then
+ evaluate ($homosymmetry = true)
+ end if
+ end if
+ if ($data.numc6sym > 0) then
+ if ($n_moving_mol = 6) then
+ evaluate ($homosymmetry = true)
+ end if
+ end if
+ end if
+
diff --git a/src/haddock/modules/rigidbody/cns/cm-restraints.cns b/src/haddock/modules/rigidbody/cns/cm-restraints.cns
new file mode 100644
index 000000000..a84864e89
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/cm-restraints.cns
@@ -0,0 +1,142 @@
+! cm-restraints.cns
+! Define center-of-mass restraints between molecules
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+!define center of mass restraints between all molecules
+!using distance restraints between CA, BB or N1 atoms with center averaging
+ set echo=on message=on end
+
+ evaluate ($ncount = 0)
+
+ ! store original coordinates
+ do (refx = x) (all)
+ do (refy = y) (all)
+ do (refz = z) (all)
+
+ while ($ncount < $data.ncomponents) loop nloop1
+ evaluate ($ncount = $ncount +1)
+ evaluate ($dim_$ncount = 0.0)
+
+ !orient molecule
+ coor orient sele=(segid $Toppar.prot_segid_$ncount) end
+
+ ! find dimensions
+ show max (x) (segid $Toppar.prot_segid_$ncount and (name CA or name BB or name N1))
+ evaluate ($xdim = $result)
+ show max (y) (segid $Toppar.prot_segid_$ncount and (name CA or name BB or name N1))
+ evaluate ($ydim = $result)
+ show max (z) (segid $Toppar.prot_segid_$ncount and (name CA or name BB or name N1))
+ evaluate ($zdim = $result)
+ show min (x) (segid $Toppar.prot_segid_$ncount and (name CA or name BB or name N1))
+ evaluate ($xdim = $xdim - $result)
+ show min (y) (segid $Toppar.prot_segid_$ncount and (name CA or name BB or name N1))
+ evaluate ($ydim = $ydim - $result)
+ show min (z) (segid $Toppar.prot_segid_$ncount and (name CA or name BB or name N1))
+ evaluate ($zdim = $zdim - $result)
+
+ evaluate ($corr = max($xdim,$ydim))
+ evaluate ($corr = max($corr,$zdim))
+
+ if ($data.cmtight eq false) then
+ ! use average of all three dimensions + 10A
+ evaluate ($dim_$ncount = ($xdim + $ydim + $zdim)/6.0)
+ else
+ ! use only the average of the smallest two dimensions
+ evaluate ($dim_$ncount = ($xdim + $ydim + $zdim - $corr)/4.0)
+ end if
+
+ if ($toppar.dna_$ncount = true) then
+ ! Check first if not protein-DNA complex
+ do (store6 = 0) (all)
+ do (store6 = 1) (segid $Toppar.prot_segid_$ncount and (name CA or name BB))
+ show sum (store6) (all)
+ if ($result eq 0) then
+ ! we are dealing with a DNA - set dimension to 0
+ evaluate ($dim_$ncount = 0.0)
+ end if
+ end if
+
+ do (store6 = 0) (all)
+ do (store6 = 1) (segid $Toppar.prot_segid_$ncount and (name CA or name BB or name N1))
+ show sum (store6) (all)
+ if ($result eq 0) then
+ ! we are dealing with a ligand set dimension to 0
+ evaluate ($dim_$ncount = 0.0)
+ end if
+
+ end loop nloop1
+
+ ! restore original coordinates
+ do (x = refx) (all)
+ do (y = refy) (all)
+ do (z = refz) (all)
+
+ eval($nchain = 0)
+ do (store9 = 0) (all)
+ do (store9 = 1) (name CA or name BB or name N1)
+ while ($nchain < $data.ncomponents) loop nloop0
+ eval($nchain = $nchain + 1)
+ show sum (store9) (segid $Toppar.prot_segid_$nchain)
+ if ($result < 3) then
+ evaluate ($selat$nchain = 0 )
+ else
+ evaluate ($selat$nchain = 1 )
+ end if
+ end loop nloop0
+
+ eval($nchain1 = 0)
+ noe
+ class contact
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ eval($nchain2 = $nchain1 )
+ if ($Toppar.shape_$nchain1 eq false) then
+ while ($nchain2 < $data.ncomponents) loop nloop2
+ eval($nchain2 = $nchain2 + 1)
+ if ($Toppar.shape_$nchain2 eq false) then
+ if ($data.cmtight eq false) then
+ eval($cm_dist = $dim_$nchain1 + $dim_$nchain2)
+ else
+ eval($cm_dist = ($dim_$nchain1 + $dim_$nchain2)/2 )
+ end if
+ if ($selat$nchain1 = 1) then
+ if ($selat$nchain2 = 1) then
+ assign (segid $Toppar.prot_segid_$nchain1 and ( name CA or name BB or name N1 ))
+ (segid $Toppar.prot_segid_$nchain2 and ( name CA or name BB or name N1 )) $cm_dist $cm_dist 1.0
+ else
+ assign (segid $Toppar.prot_segid_$nchain1 and ( name CA or name BB or name N1 ))
+ (segid $Toppar.prot_segid_$nchain2) $cm_dist $cm_dist 1.0
+ end if
+ else
+ if ($selat$nchain2 = 1) then
+ assign (segid $Toppar.prot_segid_$nchain1)
+ (segid $Toppar.prot_segid_$nchain2 and ( name CA or name BB or name N1 )) $cm_dist $cm_dist 1.0
+ else
+ assign (segid $Toppar.prot_segid_$nchain1)
+ (segid $Toppar.prot_segid_$nchain2) $cm_dist $cm_dist 1.0
+ end if
+ end if
+ end if
+ end loop nloop2
+ end if
+ end loop nloop1
+
+ averaging contact center
+ scale contact $Data.kcont
+ sqconstant contact 1.0
+ sqexponent contact 2
+ soexponent contact 1
+ rswitch contact 1.0
+ sqoffset contact 0.0
+ asymptote contact 2.0
+ msoexponent contact 1
+ masymptote contact -0.1
+ mrswitch contact 1.0
+ end
diff --git a/src/haddock/modules/rigidbody/cns/db0.cns b/src/haddock/modules/rigidbody/cns/db0.cns
new file mode 100644
index 000000000..849350c19
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/db0.cns
@@ -0,0 +1,38 @@
+! db0.cns
+! Use in the removal of interfacial waters in solvated docking
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+ !store5=1 contains the waters that are to be "removed"
+ !none at this stage
+
+ do (store5 = 0) (all)
+
+ !"removing" of water: interaction weight 0
+ igroup interaction (not all) (not all) end
+
+ igroup
+ eval($nchain1 = 0)
+
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ eval($nchain2 = $nchain1 )
+ while ($nchain2 < $data.ncomponents) loop nloop2
+ eval($nchain2 = $nchain2 + 1)
+ interaction (segid $Toppar.prot_segid_$nchain1)
+ (segid $Toppar.prot_segid_$nchain2) weight * 1.0 vdw $kinter elec $kinter end
+ end loop nloop2
+ interaction ((resn WAT or resn HOH or resn TIP*) and (attr store5 ne 1)) (segid $Toppar.prot_segid_$nchain1) weight * 1.0 end
+ end loop nloop1
+
+ interaction ((resn WAT or resn HOH or resn TIP*) and (attr store5 ne 1))
+ ((resn WAT or resn HOH or resn TIP*) and (attr store5 ne 1)) weight * 1.0 end
+ interaction (attr store5 = 1) (all) weight * 0.0 end
+ interaction (resn SHA) (not resn SHA) weight * 0.0 end
+ end
diff --git a/src/haddock/modules/rigidbody/cns/db00.cns b/src/haddock/modules/rigidbody/cns/db00.cns
new file mode 100644
index 000000000..6ddf6c849
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/db00.cns
@@ -0,0 +1,57 @@
+! db00.cns
+! Used in the removal of interfacial waters in solvated docking
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+ !store5 is what is to be removed
+ !store4 is used to determine what is at an interface
+ eval ($surfcutoff = $data.water_surfcutoff)
+ do (store4 = 0) (all)
+ do (store4 = 1) ((resn WAT or resn HOH) and name oh2)
+ show sum (store4) (all)
+ display SOLVATED-DOCKING: INITIAL NUMBER OF WATERS IS $result
+ do (store4 = 0) (all)
+
+ eval($nchain1 = 0)
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ do (store4 = store4 + 1) (name oh2 and ((segid $Toppar.prot_segid_$nchain1) around $surfcutoff))
+ end loop nloop1
+
+ !an interfacial water should have at least store4=2
+ do (store4 = 0) (attribute store4 < 2)
+ do (store4 = 1) (attribute store4 > 0)
+ show sum (store4) (all)
+ display SOLVATED-DOCKING: REMAINING NUMBER OF INTERFACIAL WATERS IS $result
+
+ do (store5 = 1) ((attr store5 = 1) or (name oh2 and (attr store4 ne 1)))
+ do (store5 = 1) (byres (attr store5 = 1))
+
+!"removing" of water: interaction weight 0
+ igroup interaction (not all) (not all) end
+
+ igroup
+ eval($nchain1 = 0)
+
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ eval($nchain2 = $nchain1 )
+ while ($nchain2 < $data.ncomponents) loop nloop2
+ eval($nchain2 = $nchain2 + 1)
+ interaction (segid $Toppar.prot_segid_$nchain1)
+ (segid $Toppar.prot_segid_$nchain2) weight * 1.0 vdw $kinter elec $kinter end
+ end loop nloop2
+ interaction ((resn WAT or resn HOH or resn TIP*) and (attr store5 ne 1)) (segid $Toppar.prot_segid_$nchain1) weight * 1.0 end
+ end loop nloop1
+
+ interaction ((resn WAT or resn HOH or resn TIP*) and (attr store5 ne 1))
+ ((resn WAT or resn HOH or resn TIP*) and (attr store5 ne 1)) weight * 1.0 end
+ interaction (attr store5 = 1) (all) weight * 0.0 end
+ interaction (resn SHA) (not resn SHA) weight * 0.0 end
+ end
diff --git a/src/haddock/modules/rigidbody/cns/db1.cns b/src/haddock/modules/rigidbody/cns/db1.cns
new file mode 100644
index 000000000..0a3cd299e
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/db1.cns
@@ -0,0 +1,323 @@
+! db1.cns
+! Used in the removal of interfacial waters in solvated docking
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+eval ($rmultfact=1.0)
+eval($testcutoff=3.5)
+eval($enercutoff=0.0)
+
+show sum(1) ((resn WAT or resn HOH) and name OH2 and (attr store5 ne 1) and (not (name P or name O*P* or name "O3'" or name "O5'") around $testcutoff))
+eval ($watercount=$result)
+show sum(1) ((resn WAT or resn HOH) and name OH2 and (attr store5 ne 1) and ((name P or name O*P* or name "O3'" or name "O5'") around $testcutoff))
+eval ($dnapwatercount=$result)
+
+display SOLVATED-DOCKING: info: watercount $watercount
+
+evaluate ($icount = 1)
+do (store4 = 0) (all)
+
+for $atom_id in id ((resn WAT or resn HOH) and name OH2 and (attr store5 ne 1)) loop count
+ do (store4 = $icount) (id $atom_id)
+ evaluate ($icount = $icount + 1)
+end loop count
+display SOLVATED-DOCKING: info: watercount $icount
+
+show min(store4) ((resn WAT or resn HOH) and name OH2 and (attr store5 ne 1))
+evaluate ($rmin = $result)
+show max(store4) ((resn WAT or resn HOH) and name OH2 and (attr store5 ne 1))
+evaluate ($rmax = $result)
+
+evaluate ($nres = $rmax - $rmin + 1)
+display SOLVATED-DOCKING: $nres WATERS SELECTED FOR DATABASE-STATISTICS BASED RANDOM REMOVAL
+if ($nres < 1) then
+ display SOLVATED-DOCKING: NO WATER IN DEFINED WATERS
+ display SOLVATED-DOCKING: DB WATER REMOVAL FAILED
+ display SOLVATED-DOCKING: STOPPING...
+ stop
+end if
+
+! initialize water-mediated contact probabilities to average
+! value of the protein-protein matrix (0.22 for statistical and 0.33 for Kyte-Doolittle)
+!
+if ($data.db_method eq 'statistical') then
+ evaluate ($dbave = 0.22)
+else
+ eval ($dbave = 0.33)
+end if
+eval($nchain1 = 0)
+while ($nchain1 < $data.ncomponents) loop nloop1
+ evaluate($nchain1 = $nchain1 + 1)
+ eval($nchain2 = 0)
+ while ($nchain2 < $data.ncomponents) loop nloop2
+ evaluate ($nchain2 = $nchain2 + 1)
+ if ($nchain1 ne $nchain2) then
+ for $at1_id in id ( tag and segid $Toppar.prot_segid_$nchain1 ) loop atm1
+ show (resn) (id $at1_id)
+ evaluate ($rsn1 = $result)
+ for $at2_id in id ( tag and segid $Toppar.prot_segid_$nchain2 ) loop atm2
+ show (resn) (id $at2_id)
+ evaluate ($rsn2 = $result)
+ evaluate ($db.$rsn1_$rsn2 = $dbave)
+ end loop atm2
+ end loop atm1
+ end if
+ end loop nloop2
+end loop nloop1
+
+if ($data.db_method eq 'statistical') then
+! inline @RUN:db_statistical.dat
+ inline @db_statistical.dat
+else
+! inline @RUN:db_kyte-doolittle.dat
+ inline @db_kyte-doolittle.dat
+end if
+
+! First pass, all interactions except those with DNA/RNA Phosphate groups
+evaluate ($done = 0)
+evaluate ($counttrial = 0)
+evaluate ($maxcounttrial = 1000)
+while ($done = 0) loop trial
+ eval($counttrial = $counttrial+1)
+ if ($counttrial > $maxcounttrial) then
+ eval($done = 1)
+ end if
+ evaluate ($iselres1 = 0)
+ evaluate ($iselres1 = int(ran() * $rmax) + 1)
+
+ eval($founda=0)
+ eval($foundb=0)
+ eval($closesta=1000)
+ eval($closestb=1000)
+
+ !find first closest residue of all chains
+ eval($nchain1 = 0)
+ eval($closechain = 0)
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ for $atom_ida in id (segid $Toppar.prot_segid_$nchain1 and (not (name P or name O*P* or name "O3'" or name "O5'")) and (attr store4 = $iselres1) around $testcutoff) loop seg1loop
+ pick bond (attr store4 = $iselres1) (id $atom_ida) geometry
+ eval ($dist=$result)
+ if ($dist<$closesta) then
+ eval($founda=$founda+1)
+ eval($closesta=$dist)
+ show element (resn) (id $atom_ida)
+ eval($restypea=$result)
+ eval($closechain=$nchain1)
+ end if
+ end loop seg1loop
+ end loop nloop1
+
+ ! do not consider if close to a phosphate group
+ eval($nchain1 = 0)
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ for $atom_ida in id (segid $Toppar.prot_segid_$nchain1 and (name P or name O*P* or name "O3'" or name "O5'") and (attr store4 = $iselres1) around $testcutoff) loop seg1loop
+ eval($founda=0)
+ end loop seg1loop
+ end loop nloop1
+
+ eval($nchain1 = 0)
+ !find second closest residue from all other chains than the closest residue selected above
+ while ($nchain1 < $data.ncomponents) loop nloop2
+ eval($nchain1 = $nchain1 + 1)
+ if ($nchain1 ne $closechain) then
+ for $atom_idb in id (segid $Toppar.prot_segid_$nchain1 and (not (name P or name O*P* or name "O3'" or name "O5'")) and (attr store4 = $iselres1) around $testcutoff) loop seg2loop
+ pick bond (attr store4 = $iselres1) (id $atom_idb) geometry
+ eval ($dist=$result)
+ if ($dist<$closestb) then
+ eval($foundb=$foundb+1)
+ eval($closestb=$dist)
+ show element (resn) (id $atom_idb)
+ eval($restypeb=$result)
+ end if
+ end loop seg2loop
+ end if
+ end loop nloop2
+
+ if ($founda > 0) then
+ if($foundb > 0) then
+ display SOLVATED-DOCKING: $iselres1 $closesta $restypea $closestb $restypeb $db.$restypea_$restypeb
+ eval ($r = random(1.0))
+! display SOLVATED-DOCKING: info: r-value $r
+ eval ($r = $r*$rmultfact)
+ if ($r > $db.$restypea_$restypeb) then
+! display SOLVATED-DOCKING: $r bigger than $db.$restypea_$restypeb for $iselres1 with $restypea - $restypeb
+ !so this one is 'deleted'
+ do (store5=1) (attr store4 = $iselres1)
+ else
+! display SOLVATED-DOCKING: $r smaller than $db.$restypea_$restypeb for $iselres1 with $restypea - $restypeb
+ end if
+ else
+! display SOLVATED-DOCKING: nothing found for $iselres1
+ do (store5=1) (attr store4 = $iselres1)
+ end if
+ else
+! display SOLVATED-DOCKING: nothing found for $iselres1
+ do (store5=1) (attr store4 = $iselres1)
+ end if
+
+ show sum(1) ((resn WAT or resn HOH) and name OH2 and (attr store5 ne 1))
+ if ($watercount > 0) then
+ eval($fractionleft = $result/$watercount)
+ else
+ eval($fractionleft = 0.0)
+ end if
+ display SOLVATED-DOCKING: FRACTION LEFT $fractionleft
+ if ($fractionleft < $data.water_tokeep) then
+ evaluate ($done = 1)
+ end if
+end loop trial
+
+
+! Second pass, all interactions with DNA/RNA Phosphate groups
+evaluate ($done = 0)
+evaluate ($counttrial = 0)
+evaluate ($maxcounttrial = 1000)
+while ($done = 0) loop ptrial
+ eval($counttrial = $counttrial+1)
+ if ($counttrial > $maxcounttrial) then
+ eval($done = 1)
+ end if
+ evaluate ($iselres1 = 0)
+ evaluate ($iselres1 = int(ran() * $rmax) + 1)
+
+ eval($founda=0)
+ eval($foundb=0)
+ eval($closesta=1000)
+ eval($closestb=1000)
+
+ !find first closest residue of all chains
+ eval($nchain1 = 0)
+ eval($closechain = 0)
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ for $atom_ida in id (segid $Toppar.prot_segid_$nchain1 and (name P or name O*P* or name "O3'" or name "O5'") and (attr store4 = $iselres1) around $testcutoff) loop seg1loop
+ pick bond (attr store4 = $iselres1) (id $atom_ida) geometry
+ eval ($dist=$result)
+ if ($dist<$closesta) then
+ eval($founda=$founda+1)
+ eval($closesta=$dist)
+ show element (resn) (id $atom_ida)
+ eval($restypea=$result)
+ eval($closechain=$nchain1)
+ end if
+ end loop seg1loop
+ end loop nloop1
+
+ eval($nchain1 = 0)
+ !find second closest residue from all other chains than the closest residue selected above
+ while ($nchain1 < $data.ncomponents) loop nloop2
+ eval($nchain1 = $nchain1 + 1)
+ if ($nchain1 ne $closechain) then
+ for $atom_idb in id (segid $Toppar.prot_segid_$nchain1 and (attr store4 = $iselres1) around $testcutoff) loop seg2loop
+ pick bond (attr store4 = $iselres1) (id $atom_idb) geometry
+ eval ($dist=$result)
+ if ($dist<$closestb) then
+ eval($foundb=$foundb+1)
+ eval($closestb=$dist)
+ show element (resn) (id $atom_idb)
+ eval($restypeb=$result)
+ end if
+ end loop seg2loop
+ end if
+ end loop nloop2
+
+ if ($founda > 0) then
+ if($foundb > 0) then
+ display SOLVATED-DOCKING DNA PHOSPHATE: $iselres1 $closesta $restypea $closestb $restypeb $db.$restypea_$restypeb
+ eval ($r = random(1.0))
+! display SOLVATED-DOCKING: info: r-value $r
+ eval ($r = $r*$rmultfact)
+ if ($r > $db.DP_$restypea_$restypeb) then
+! display SOLVATED-DOCKING: $r bigger than $db.DP_$restypea_$restypeb for $iselres1 with $restypea - $restypeb
+ !so this one is 'deleted'
+ do (store5=1) (attr store4 = $iselres1)
+ else
+! display SOLVATED-DOCKING: $r smaller than $db.DP_$restypea_$restypeb for $iselres1 with $restypea - $restypeb
+ end if
+ else
+! display SOLVATED-DOCKING: nothing found for $iselres1
+ do (store5=1) (attr store4 = $iselres1)
+ end if
+ else
+! display SOLVATED-DOCKING: nothing found for $iselres1
+ do (store5=1) (attr store4 = $iselres1)
+ end if
+
+ show sum(1) ((resn WAT or resn HOH) and name OH2 and (attr store5 ne 1))
+ if ($dnapwatercount > 0) then
+ eval($fractionleft = $result/$dnapwatercount)
+ else
+ eval($fractionleft = 0.0)
+ end if
+ display SOLVATED-DOCKING: FRACTION LEFT AROUND DNA PHOSPHATE $fractionleft
+ if ($fractionleft < $data.dnap_water_tokeep) then
+ evaluate ($done = 1)
+ end if
+end loop ptrial
+
+
+
+show sum(1) ((resn WAT or resn HOH) and name OH2 and (attr store5 ne 1))
+if ($watercount > 0) then
+ eval($fractionleft = $result/$watercount)
+else
+ eval($fractionleft = 0.0)
+end if
+display SOLVATED-DOCKING: FINAL FRACTION LEFT BEFORE ENERGY FILTER $fractionleft ($result WATERS)
+
+for $wat_id in id ((resn WAT or resn HOH) and name OH2 and (attr store5 ne 1)) loop dbloop
+ igroup interaction (not all) (not all) end
+ igroup interaction (all) (byres(id $wat_id)) end
+ energy end
+ eval($waterenergy=$vdw + $elec)
+ if ($waterenergy>$enercutoff) then
+ !energy too high --> 'deleted'
+ do (store5=1) (id $wat_id)
+! display SOLVATED-DOCKING: energy of id $wat_id is $waterenergy which is higher than cutoff $enercutoff
+ else
+! display SOLVATED-DOCKING: energy of id $wat_id is $waterenergy which is lower than cutoff $enercutoff
+ end if
+end loop dbloop
+
+show sum(1) ((resn WAT or resn HOH) and name OH2 and (attr store5 ne 1))
+if ($watercount > 0) then
+ eval($fractionleft = $result/$watercount)
+else
+ eval($fractionleft = 0.0)
+end if
+display SOLVATED-DOCKING: FINAL FRACTION LEFT AFTER ENERGY FILTER $fractionleft ($result WATERS)
+
+
+do (store5 = 1) (byres(attr store5 =1 ))
+
+!"removing" of water: interaction weight 0
+igroup interaction (not all) (not all) end
+
+igroup
+ eval($nchain1 = 0)
+
+while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ eval($nchain2 = $nchain1 )
+ while ($nchain2 < $data.ncomponents) loop nloop2
+ eval($nchain2 = $nchain2 + 1)
+ interaction (segid $Toppar.prot_segid_$nchain1)
+ (segid $Toppar.prot_segid_$nchain2) weight * 1.0 vdw $kinter elec $kinter end
+ end loop nloop2
+ interaction ((resn WAT or resn HOH or resn TIP*) and (attr store5 ne 1)) (segid $Toppar.prot_segid_$nchain1) weight * 1.0 end
+end loop nloop1
+
+ interaction ((resn WAT or resn HOH or resn TIP*) and (attr store5 ne 1))
+ ((resn WAT or resn HOH or resn TIP*) and (attr store5 ne 1)) weight * 1.0 end
+ interaction (attr store5 = 1) (all) weight * 0.0 end
+ interaction (resn SHA) (not resn SHA) weight * 0.0 end
+end
+
diff --git a/src/haddock/modules/rigidbody/cns/def_solv_param.cns b/src/haddock/modules/rigidbody/cns/def_solv_param.cns
new file mode 100644
index 000000000..cf0f19b8f
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/def_solv_param.cns
@@ -0,0 +1,17 @@
+!
+! Define atomic solvation parameters taken from Fernandez-Recia et al. JMB 335:843 (2004)
+!
+evaluate ($arofac = 6.26)
+evaluate ($alifac = 1.27)
+evaluate ($polfac = 2.30)
+do (store1 = 0.0000) (all)
+do (store1 = 0.0151 * $alifac) (name C*)
+do (store1 = 0.0176 * $arofac) ((name CG* or name CD* or name CE* or name CH* or name CZ*) and (resn PHE or resn TYR or resn HIS or resn TRP))
+do (store1 = -0.0170 * $polfac) (name N*)
+do (store1 = -0.0548 * $polfac) (name NT* or (name NZ* and resn LYS))
+do (store1 = -0.0273 * $polfac) (name NH* and resn ARG)
+do (store1 = -0.0136 * $polfac) (name O*)
+do (store1 = -0.0185 * $polfac) (name OG* or name OH)
+do (store1 = -0.0299 * $polfac) ((name OD* and resn ASP) or (name OE* and resn GLU))
+do (store1 = 0.0112 * $polfac) (name S*)
+do (store1 = 0.0022 * $polfac) ((name S* and attr charge = -0.3) or (name SD and resn MET))
diff --git a/src/haddock/modules/rigidbody/cns/em_calc_lcc.cns b/src/haddock/modules/rigidbody/cns/em_calc_lcc.cns
new file mode 100644
index 000000000..150505810
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/em_calc_lcc.cns
@@ -0,0 +1,123 @@
+!module (Toppar;
+! Data;
+! Saprotocol;
+! lcc;
+! )
+ {*The module calculates the local cross-correlation coefficient (lcc) between
+ the targetmap and the atomic model.
+
+ Parameters
+ ----------
+ Toppar
+ Toppar object
+
+ Data
+ Data object
+
+ Saprotocol
+ Saprotocol object
+
+ lcc : float (output)
+ The local cross correlation value in the interval [-1, 1]
+
+ Examples
+ --------
+ >>> ! lcc calculation requires that the cryoEM data is read
+ !>>> @RUN:em_read_data.cns(Data=$Data;)
+ !>>> @RUN:em_calc_lcc.cns(Toppar=$Toppar; Data=$Data; Saprotocol=$Saprotocol;
+ >>> lcc=$lcc;)
+ >>> display Local cross correlation-coefficient: $lcc
+
+ Notes
+ -----
+ This module uses the "b" atomobject.
+ *}
+
+ ! get the time
+ evaluate($time0 = $CPU)
+
+ ! check whether the arrays that are required for the lcc calculation exist
+ xray
+ query name=modelmap domain=real end
+ if ($OBJECT_EXIST = false) then
+ declare name=modelmap domain=real end
+ do (modelmap = 0) (all)
+ end if
+
+ query name=map_tmp domain=real end
+ if ($OBJECT_EXIST = false) then
+ declare name=map_tmp domain=real end
+ do (map_tmp = 0) (all)
+ end if
+
+ query name=modelmask domain=real end
+ if ($OBJECT_EXIST = false) then
+ declare name=modelmask domain=real end
+ do (modelmask = 0) (all)
+ end if
+ end
+
+ do (b = 0) (all)
+ evaluate($nchain1 = 0)
+ while ($nchain1 < $Data.ncomponents) loop nloop1
+ evaluate($nchain1 = $nchain1 + 1)
+
+ !if ($Saprotocol.init_placement.prot_segid_$nchain1.fixed = False) then
+ do (b = 1) (segid &Toppar.prot_segid_$nchain1 and not resn DUM)
+ !end if
+ end loop nloop1
+
+ ! Create the modelmap up to a certain resolution. We need to do
+ ! this via reciprocal space, by first creating the structure factors
+ ! and afters performing an inverse FFT to get the density.
+ xray
+ predict
+ mode=reciprocal
+ to=fcalc
+ atomselectiom=(attr b > 0)
+ selection=(all)
+ end
+
+ do (modelmap=real(ft(fcalc))) (all)
+ end
+
+ ! create mask around the model
+ xray
+ mask
+ to=modelmask
+ selection=(attr b > 0)
+ averaging_mode=False
+ mode=sigma
+ proberadius=3
+ end
+
+ ! normalize modelmap and map within the modelmask
+ show average(modelmap) (modelmask=0)
+ evaluate($ave_modelmap = $RESULT)
+ do (modelmap = modelmap - $ave_modelmap) (modelmask=0)
+
+ show sum(modelmap*modelmap) (modelmask=0)
+ evaluate($std_modelmap = sqrt($RESULT))
+ do (modelmap = modelmap / $std_modelmap) (modelmask=0)
+
+ ! normalize map within range of modelmask
+ show average(map) (modelmask=0)
+ evaluate($ave_map = $RESULT)
+ do (map_tmp = map - $ave_map) (modelmask=0)
+
+ show sum(map_tmp*map_tmp) (modelmask=0)
+ evaluate($std_map = sqrt($RESULT))
+ ! check if the std of the targetmap is larger than zero, else lcc is undefined.
+ if ($std_map > 0) then
+ do (map_tmp = map_tmp / $std_map) (modelmask=0)
+ ! now calculate the local cross correlation coefficient
+ show sum(modelmap * map_tmp) (modelmask=0)
+ evaluate(&lcc = $RESULT)
+ else
+ evaluate(&lcc = 0)
+ end if
+ end
+
+ evaluate($time0 = $CPU - $time0)
+ display Local cross correlation coefficient: &lcc
+ display Time used for local cross correlation calculation: $time0 s
diff --git a/src/haddock/modules/rigidbody/cns/em_orien_search.cns b/src/haddock/modules/rigidbody/cns/em_orien_search.cns
new file mode 100644
index 000000000..86ae78815
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/em_orien_search.cns
@@ -0,0 +1,27 @@
+! perform a search to orient the complex properly in the density.
+if ($data.ncomponents = 2) then
+! @RUN:em_rot_search.cns(data=$data; saprotocol=$saprotocol;
+! toppar=$toppar;)
+ @RUN:em_rot_search.cns
+elseif ($data.flags.sym = true) then
+ ! the search for symmetry only works for C-symmetry. Other symmetries
+ ! will break!
+! @RUN:em_sym_search.cns(data=$data; saprotocol=$saprotocol;
+! toppar=$toppar;)
+ @RUN:em_sym_search.cns
+end if
+
+! do a final rigid body energy minimization directly against the EM
+! density, but without the centroid restraints
+flags include xref end
+minimize rigid
+ eval($nchain1 = 0)
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ group (segid $toppar.prot_segid_$nchain1 or segid $watersegname_$nchain1 and not name MAP)
+ translation=true
+ end loop nloop1
+ nstep 250
+ nprint 10
+end
+flags exclude xref end
diff --git a/src/haddock/modules/rigidbody/cns/em_read_data.cns b/src/haddock/modules/rigidbody/cns/em_read_data.cns
new file mode 100644
index 000000000..d68f450ab
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/em_read_data.cns
@@ -0,0 +1,100 @@
+!module (Data;)
+ {*
+ Module reads in the cryoEM data, supposed to be the CryoEM map. Since CNS
+ is mainly build for X-ray Crystallography and thus reciprocal space,
+ working in real space is a bit cumbersome. Therefor we first determine the
+ map size and such befor reading it in. The unit cell is determined first
+ and the resolution cutoff. After that the FFT parameters can be determined
+ and space is generated for the reflections.
+
+ It follows with reading in the form factors for all the atoms. The arrays
+ FOBS, FCALC, FPART and MAP are allocated. The CryoEM map is read and the
+ target function is set, which is here the so called vector potential. The
+ vector potential is the reciprocal space variant of the cross correlation
+ between two maps.
+
+ Parameters
+ ----------
+ Data : Data object
+ The Data object holds all the parameter for the CryoEM functionality
+
+ Notes
+ -----
+ After the call of this module one is able to use the XREF energy flag at will.
+
+ Examples
+ --------
+ >>> ! Use the XREF energy term
+ !>>> @RUN:em_read_data.cns(Data=&Data;)
+ >>> flags include XREF end
+ *}
+
+ xray
+ ! Set unit cell parameters. The angles are implicitely assumed to be 90'
+ symmetry=(x, y, z)
+ a=$Data.em.xlength
+ b=$Data.em.ylength
+ c=$Data.em.zlength
+
+ ! set target resolution
+ mapresolution $Data.em.resolution
+
+ ! set up FFT
+ method=FFT
+ evaluate($voxelspacing = $Data.em.xlength / $Data.em.nx)
+ evaluate($gridsize = $voxelspacing/$Data.em.resolution)
+ fft
+ automemory=true
+ gridsize=$gridsize
+ bscale=100
+ elimit=9
+ prime=5
+ end
+
+ ! allocate space for the reflections.
+ generate 100000 $Data.em.resolution
+ end
+
+ xray
+ ! read in atomic form factors
+ @@$scatter_lib
+
+ ! reciprocal space complex arrays
+ declare name=fobs domain=reciprocal type=complex end
+ declare name=fcalc domain=reciprocal type=complex end
+ declare name=fpart domain=reciprocal type=complex end
+
+ ! real space arrays
+ declare name=map domain=real end
+
+ ! only calculate structure factors for protein and DNA
+ associate fcalc (not (name H* or resn HOH or resn TIP3 or resn DAN or resn XAN or resn DUM))
+
+ ! read in map
+ read map
+ to=map
+ input=RUN:data/cryo-em/cryo-em.xplor
+ formatted=True
+ end
+
+ ! set initial values
+ do (fobs = ft(map)) (all)
+ do (fcalc = 0) (all)
+ do (fpart = 0) (all)
+
+ ! set which Fourier coefficients are used for XREF term and which
+ ! are used for cross-validation
+ tselection=(all)
+ cvselection=(not all)
+
+ ! set target function and target derivative function for XREF energy
+ target =( vector(combine(amplitude(fobs),phase(fobs)), (fcalc), 1))
+ dtarget=(dvector(combine(amplitude(fobs),phase(fobs)), (fcalc), 1))
+
+ ! set weight of target function
+ wa=$Data.em.kscale
+
+ ! set tolerance level for recomputing structure factors. This
+ ! should maybe be higher during the refinement stage.
+ tolerance=0.0
+ end
diff --git a/src/haddock/modules/rigidbody/cns/em_rot_search.cns b/src/haddock/modules/rigidbody/cns/em_rot_search.cns
new file mode 100644
index 000000000..f85470ebf
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/em_rot_search.cns
@@ -0,0 +1,102 @@
+!module(Data;
+! Saprotocol;
+! Toppar;
+! )
+! {*Module optimizes the orientation of binary systems in the EM-density
+!
+! The orientation is optimized by a fine rotation search of the axis that is
+! formed by the line that joins the two centroids. The XREF energy is
+! calculated at every orientation to differentiate.
+!
+! Parameters
+! ----------
+! Data
+! The Data object
+!
+! Toppar
+! The Toppar object
+!
+! Notes
+! -----
+! The module uses the COMP coordinate set
+! The MAIN coordinate set are set to the orientation with the lowest XREF energy
+!
+! *}
+
+ eval($time0 = $CPU)
+
+ ! Copy main coordinates to the comp set
+ coor copy selection=(all) end
+
+ ! Get rotation axis used for search. ! It is the line that is made by
+ ! joining the two centroids
+ show (x) (name DUM and segid &Toppar.prot_segid_1)
+ eval($x1 = $result)
+ show (x) (name DUM and segid &Toppar.prot_segid_2)
+ eval($x2 = $result)
+ eval($rot_axis.x = $x1 - $x2)
+
+ show (y) (name DUM and segid &Toppar.prot_segid_1)
+ eval($y1 = $result)
+ show (y) (name DUM and segid &Toppar.prot_segid_2)
+ eval($y2 = $result)
+ eval($rot_axis.y = $y1 - $y2)
+
+ show (z) (name DUM and segid &Toppar.prot_segid_1)
+ eval($z1 = $result)
+ show (z) (name DUM and segid &Toppar.prot_segid_2)
+ eval($z2 = $result)
+ eval($rot_axis.z = $z1 - $z2)
+
+ ! Set the XREF flag to calculate the cross correlation potential in CNS
+ flags include xref end
+ ! Initialize the search values
+ eval($angle = 0)
+ eval($bestangle = 0)
+ eval($anglestep = 6)
+ eval($best_fit_energy = 9999)
+
+ while ($angle < 360.0) loop loopsearch
+
+ ! Rotate the system around the axis that is formed
+ ! by the line created by joining the two centroids.
+ coor rotate
+ center=($x1 $y1 $z1)
+ selection=(not name MAP)
+ axis ($rot_axis.x $rot_axis.y $rot_axis.z) $angle
+ end
+
+ ! Calculate the XREF energy
+ energy end
+
+ ! XREF is internally calculated by CNS
+ if ($XREF < $best_fit_energy) then
+ ! Update optimal parameters
+ eval($best_fit_energy = $XREF)
+ eval($bestangle = $angle)
+ end if
+
+ eval($angle = $angle + $anglestep)
+
+ ! Copy the original locations to the main coordinate set
+ coor swap end
+ coor copy end
+
+ end loop loopsearch
+
+ ! Reorient the original coordinates to the best fit values
+ coor rotate
+ center=($x1 $y1 $z1)
+ selection=(not name MAP)
+ axis ($rot_axis.x $rot_axis.y $rot_axis.z) $bestangle
+ end
+
+ ! Calculate the energy to check
+ energy end
+
+ ! Turn off the XREF energy term again
+ flags exclude xref end
+
+ ! Show the time required for the search
+ eval($time0 = $CPU - $time0)
+ display Time used for rotational search: $time0 s
diff --git a/src/haddock/modules/rigidbody/cns/em_sym_search.cns b/src/haddock/modules/rigidbody/cns/em_sym_search.cns
new file mode 100644
index 000000000..05da87571
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/em_sym_search.cns
@@ -0,0 +1,74 @@
+!module (Data;
+! Saprotocol;
+! Toppar;)
+! {*Module determines the correct orientation for symmetric complexes
+!
+! Parameters
+! ----------
+! Data
+! Data object
+!
+! Saprotocol
+! Saprotocol object
+!
+! Toppar
+! Toppar object
+!
+! Notes
+! -----
+! Only C-symmetry is supported.
+! Module uses the COMP coordinate set.
+! Module might change the MAIN coordinate set
+! *}
+!
+! ! get the local cross correlation of the current orientation
+! @RUN:em_calc_lcc.cns(Toppar=&Toppar;
+! Data=&Data;
+! Saprotocol=&Saprotocol;
+! lcc=$lcc;
+! )
+ @RUN:em_calc_lcc.cns
+ ! calculate the mid point of the centroids
+ show average(x) (name MAP)
+ evaluate($center.x = $result)
+ show average(y) (name MAP)
+ evaluate($center.y = $result)
+ show average(z) (name MAP)
+ evaluate($center.z = $result)
+
+ ! determine the vector going from the first centroid to the midpoint
+ ! of the centroids. this represents the axis of rotation
+ show (x) (name MAP and segid &Toppar.prot_segid_1)
+ evaluate($map.x = $result)
+ show (y) (name MAP and segid &Toppar.prot_segid_1)
+ evaluate($map.y = $result)
+ show (z) (name MAP and segid &Toppar.prot_segid_1)
+ evaluate($map.z = $result)
+
+ evaluate($rot_axis.x = $center.x - $map.x)
+ evaluate($rot_axis.y = $center.y - $map.y)
+ evaluate($rot_axis.z = $center.z - $map.z)
+
+ ! store the current coordinates in the COMP coordinate set
+ coor copy selection=(all) end
+
+ ! rotate around the previous determined axis with 180 degrees.
+ coor rotate
+ center=($center.x $center.y $center.z)
+ selection=(not name MAP)
+ axis ($rot_axis.x $rot_axis.y $rot_axis.z) 180.0
+ end
+
+ ! calculate the local cross correlation for the rotated orientation
+! @RUN:em_calc_lcc.cns(Toppar=&Toppar;
+! Data=&Data;
+! Saprotocol=&Saprotocol;
+! lcc=$newlcc;
+! )
+ @RUN:em_calc_lcc.cns
+ ! if the lcc of the initial orientation is better, swap the COMP
+ ! coordinate set to the MAIN coordinate set
+ if ($lcc > $newlcc) then
+ coor swap selection=(all) end
+ end if
+
diff --git a/src/haddock/modules/rigidbody/cns/get_random_rotation.cns b/src/haddock/modules/rigidbody/cns/get_random_rotation.cns
new file mode 100644
index 000000000..a29720083
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/get_random_rotation.cns
@@ -0,0 +1,95 @@
+! get_random_rotation.cns
+! Define a random rotation
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+{*
+ The random rotation is calculated by taking a random unit quaternion,
+ so that all rotations are uniformely distributed. For more details, see
+ "Quaternions in molecular modeling" Charles F.F. Karney
+ Journal of Molecular Graphics and Modelling 25 (2007) 595-604
+
+ Original author: Christophe Schmidt
+ Modularized it: Gydo van Zundert
+
+ Parameters
+ ----------
+ Rotation : A struct which will hold the random rotation
+
+ Type : Optional string, either 'Quaternion' or 'Matrix'
+ Determines whether the random rotation is expressed as a quaternion or a matrix
+
+ Note
+ ----
+ There is no need in general to specify the Type as a matrix when performing the rotation.
+
+ Example:
+ >>>> ! $rand_rot does NOT have to exist currently
+ !>>>> @RUN:get_random_rotation.cns(Rotation=$rand_rot;)
+ >>>> coor rotate
+ >>>> quaternion $rand_rot.q0 $rand_rot.q1 $rand_rot.q2 $rand_rot.q3
+ >>>> selection=(all)
+ >>>> end
+
+ Example using a rotation matrix:
+ !>>>> @RUN:get_random_rotation.cns(Rotation=$rr; Type='Matrix';)
+ >>>> coor rotate
+ >>>> matrix $rr.a11 $rr.a12 $rr.a13
+ >>>> $rr.a21 $rr.a22 $rr.a23
+ >>>> $rr.a31 $rr.a32 $rr.a33
+ >>>> selection=(all)
+ >>>> end
+*}
+
+!module {random_rotation} (Rotation;
+! Type='Quaternion';
+! )
+
+ !1. Generate random e1 e2 e3 and e4 in [-1, 1] so that e1^2 + e2^2 < 1 and e3^2+e4^2 < 1
+ evaluate ($RRM_e1 = random() * 2 - 1)
+ evaluate ($RRM_e2 = random() * 2 - 1)
+ evaluate ($RRM_s1 = ($RRM_e1)*($RRM_e1) + ($RRM_e2)*($RRM_e2))
+ while ( $RRM_s1 >= 1) loop s1loop
+ evaluate ($RRM_e1 = random() * 2 - 1)
+ evaluate ($RRM_e2 = random() * 2 - 1)
+ evaluate ($RRM_s1 = ($RRM_e1)*($RRM_e1) + ($RRM_e2)*($RRM_e2))
+ end loop s1loop
+
+ evaluate ($RRM_e3 = random() * 2 - 1)
+ evaluate ($RRM_e4 = random() * 2 - 1)
+ evaluate ($RRM_s2 = ($RRM_e3)*($RRM_e3) + ($RRM_e4)*($RRM_e4))
+ while ( $RRM_s2 >= 1) loop s2loop
+ evaluate ($RRM_e3 = random() * 2 - 1)
+ evaluate ($RRM_e4 = random() * 2 - 1)
+ evaluate ($RRM_s2 = ($RRM_e3)*($RRM_e3) + ($RRM_e4)*($RRM_e4))
+ end loop s2loop
+
+ !2. the quaternion q0 q1 q2 q3
+ evaluate($RRM_q0 = $RRM_e1)
+ evaluate($RRM_q1 = $RRM_e2)
+ evaluate($RRM_q2 = $RRM_e3 * sqrt((1 - $RRM_s1)/$RRM_s2) )
+ evaluate($RRM_q3 = $RRM_e4 * sqrt((1 - $RRM_s1)/$RRM_s2) )
+
+ ! package it in a struct
+ if (&Type='Quaternion') then
+ evaluate(&Rotation.q0 = $RRM_q0)
+ evaluate(&Rotation.q1 = $RRM_q1)
+ evaluate(&Rotation.q2 = $RRM_q2)
+ evaluate(&Rotation.q3 = $RRM_q3)
+ elseif (&Type='Matrix') then
+ evaluate (&Rotation.a11 = $RRM_q0 * $RRM_q0 + $RRM_q1 * $RRM_q1 - $RRM_q2 * $RRM_q2 - $RRM_q3 * $RRM_q3)
+ evaluate (&Rotation.a12 = 2 * ($RRM_q1 * $RRM_q2 - $RRM_q0 * $RRM_q3) )
+ evaluate (&Rotation.a13 = 2 * ($RRM_q1 * $RRM_q3 + $RRM_q0 * $RRM_q2) )
+ evaluate (&Rotation.a21 = 2 * ($RRM_q1 * $RRM_q2 + $RRM_q0 * $RRM_q3) )
+ evaluate (&Rotation.a22 = $RRM_q0 * $RRM_q0 - $RRM_q1 * $RRM_q1 + $RRM_q2 * $RRM_q2 - $RRM_q3 * $RRM_q3)
+ evaluate (&Rotation.a23 = 2 * ($RRM_q2 * $RRM_q3 - $RRM_q0 * $RRM_q1) )
+ evaluate (&Rotation.a31 = 2 * ($RRM_q1 * $RRM_q3 - $RRM_q0 * $RRM_q2) )
+ evaluate (&Rotation.a32 = 2 * ($RRM_q2 * $RRM_q3 + $RRM_q0 * $RRM_q1) )
+ evaluate (&Rotation.a33 = $RRM_q0 * $RRM_q0 - $RRM_q1 * $RRM_q1 - $RRM_q2 * $RRM_q2 + $RRM_q3 * $RRM_q3)
+ end if
diff --git a/src/haddock/modules/rigidbody/cns/initialize.cns b/src/haddock/modules/rigidbody/cns/initialize.cns
new file mode 100644
index 000000000..d31c31407
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/initialize.cns
@@ -0,0 +1,16 @@
+! initialize.cns
+! Iteration initialization
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+
+module (iteration;)
+evaluate (&iteration = "")
+
diff --git a/src/haddock/modules/rigidbody/cns/mini_tensor.cns b/src/haddock/modules/rigidbody/cns/mini_tensor.cns
new file mode 100644
index 000000000..1aaf31fe6
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/mini_tensor.cns
@@ -0,0 +1,134 @@
+! mini_tensor.cns
+! Optimize the RDC tensor orientation
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+{* Optimize tensor orientation *}
+
+{* first randomize the tensor orientation because of some CNS problems *}
+{* possible resulting in infinite gradient and a failure of the EM *}
+
+eval ($erdc = 999999999.0)
+eval ($ncount = 0)
+while ($ncount < 4) loop trial
+ eval ($ncount = $ncount + 1)
+ do (xcomp = x) (resn ANI)
+ do (ycomp = y) (resn ANI)
+ do (zcomp = z) (resn ANI)
+
+ !random rotation of tensor
+
+ show aver (x) (resn ANI)
+ evaluate ($xc = $result)
+ show aver (y) (resn ANI)
+ evaluate ($yc = $result)
+ show aver (z) (resn ANI)
+ evaluate ($zc = $result)
+
+ evaluate ($xr = ran ())
+ {* rotate around z axis *}
+ evaluate ($xr = $xr * 360)
+ evaluate ($x1 = cos($xr))
+ evaluate ($x2 = -sin($xr))
+ evaluate ($x3 = 0 )
+ evaluate ($y1 = sin($xr))
+ evaluate ($y2 = cos($xr))
+ evaluate ($y3 = 0 )
+ evaluate ($z1 = 0 )
+ evaluate ($z2 = 0 )
+ evaluate ($z3 = 1 )
+ coor
+ center=($xc $yc $zc)
+ rotate matrix=($x1 $x2 $x3) ($y1 $y2 $y3) ($z1 $z2 $z3)
+ sele=(resn ANI)
+ end
+
+ {* rotate around x axis *}
+ evaluate ($xr = ran ())
+ evaluate ($xr = $xr * 360)
+ evaluate ($x1 = 1 )
+ evaluate ($x2 = 0 )
+ evaluate ($x3 = 0 )
+ evaluate ($y1 = 0 )
+ evaluate ($y2 = cos($xr))
+ evaluate ($y3 = -sin($xr))
+ evaluate ($z1 = 0 )
+ evaluate ($z2 = sin($xr))
+ evaluate ($z3 = cos($xr))
+ coor
+ center=($xc $yc $zc)
+ rotate matrix=($x1 $x2 $x3) ($y1 $y2 $y3) ($z1 $z2 $z3)
+ sele=(resn ANI)
+ end
+ {* rotate around y axis *}
+ evaluate ($xr = ran ())
+ evaluate ($xr = $xr * 360)
+ evaluate ($x1 = cos($xr))
+ evaluate ($x2 = 0 )
+ evaluate ($x3 = -sin($xr))
+ evaluate ($y1 = 0 )
+ evaluate ($y2 = 1 )
+ evaluate ($y3 = 0 )
+ evaluate ($z1 = sin($xr))
+ evaluate ($z2 = 0 )
+ evaluate ($z3 = cos($xr))
+ coor
+ center=($xc $yc $zc)
+ rotate matrix=($x1 $x2 $x3) ($y1 $y2 $y3) ($z1 $z2 $z3)
+ sele=(resn ANI)
+ end
+
+ energy end
+
+ if ($ncount = 1) then
+ eval ($erdc=$sani)
+ end if
+ if ($sani < $erdc) then
+ eval ($erdc=$sani)
+ do (xcomp = x) (resn ANI)
+ do (ycomp = y) (resn ANI)
+ do (zcomp = z) (resn ANI)
+ else
+ do (x = xcomp) (resn ANI)
+ do (y = ycomp) (resn ANI)
+ do (z = zcomp) (resn ANI)
+ end if
+
+end loop trial
+
+fix sele=(not all) end
+fix sele=(name OO) end
+minimize rigid
+ group (not resn ANI)
+ translation=false
+ for $id in id (resn ANI and name OO) loop miniani
+ group (byres(id $id))
+ translation=false
+ end loop miniani
+ translation=false
+ nstep 500
+ nprint 10
+end
+minimize rigid
+ eval($nchain1= 1)
+ while ($nchain1 <= $data.ncomponents) loop cloop1
+ group (segid $Toppar.prot_segid_$nchain1)
+ translation=false
+ eval($nchain1 = $nchain1 + 1)
+ end loop cloop1
+ for $id in id (resn ANI and name OO) loop miniani
+ group (byres(id $id))
+ translation=false
+ end loop miniani
+ translation=false
+ nstep 500
+ nprint 10
+end
+
diff --git a/src/haddock/modules/rigidbody/cns/mini_tensor_dani.cns b/src/haddock/modules/rigidbody/cns/mini_tensor_dani.cns
new file mode 100644
index 000000000..95f5fb9fd
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/mini_tensor_dani.cns
@@ -0,0 +1,134 @@
+! mini_tensor_dani.cns
+! Optimize the tensor orientation for diffusion anisotropy restraints
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+{* Optimize tensor orientation *}
+{* ADJ van Dijk*}
+!{* copied from mini_tensor.cns *}
+
+{* first randomize the tensor orientation because of some CNS problems *}
+{* possible resulting in infinite gradient and a failure of the EM *}
+
+eval ($edani = 999999999.0)
+eval ($ncount = 0)
+while ($ncount < 4) loop trial
+ eval ($ncount = $ncount + 1)
+ do (xcomp = x) (resn DAN)
+ do (ycomp = y) (resn DAN)
+ do (zcomp = z) (resn DAN)
+
+ !random rotation of tensor
+
+ show aver (x) (resn DAN)
+ evaluate ($xc = $result)
+ show aver (y) (resn DAN)
+ evaluate ($yc = $result)
+ show aver (z) (resn DAN)
+ evaluate ($zc = $result)
+
+ evaluate ($xr = ran ())
+ {* rotate around z axis *}
+ evaluate ($xr = $xr * 360)
+ evaluate ($x1 = cos($xr))
+ evaluate ($x2 = -sin($xr))
+ evaluate ($x3 = 0 )
+ evaluate ($y1 = sin($xr))
+ evaluate ($y2 = cos($xr))
+ evaluate ($y3 = 0 )
+ evaluate ($z1 = 0 )
+ evaluate ($z2 = 0 )
+ evaluate ($z3 = 1 )
+ coor
+ center=($xc $yc $zc)
+ rotate matrix=($x1 $x2 $x3) ($y1 $y2 $y3) ($z1 $z2 $z3)
+ sele=(resn DAN)
+ end
+
+ {* rotate around x axis *}
+ evaluate ($xr = ran ())
+ evaluate ($xr = $xr * 360)
+ evaluate ($x1 = 1 )
+ evaluate ($x2 = 0 )
+ evaluate ($x3 = 0 )
+ evaluate ($y1 = 0 )
+ evaluate ($y2 = cos($xr))
+ evaluate ($y3 = -sin($xr))
+ evaluate ($z1 = 0 )
+ evaluate ($z2 = sin($xr))
+ evaluate ($z3 = cos($xr))
+ coor
+ center=($xc $yc $zc)
+ rotate matrix=($x1 $x2 $x3) ($y1 $y2 $y3) ($z1 $z2 $z3)
+ sele=(resn DAN)
+ end
+ {* rotate around y axis *}
+ evaluate ($xr = ran ())
+ evaluate ($xr = $xr * 360)
+ evaluate ($x1 = cos($xr))
+ evaluate ($x2 = 0 )
+ evaluate ($x3 = -sin($xr))
+ evaluate ($y1 = 0 )
+ evaluate ($y2 = 1 )
+ evaluate ($y3 = 0 )
+ evaluate ($z1 = sin($xr))
+ evaluate ($z2 = 0 )
+ evaluate ($z3 = cos($xr))
+ coor
+ center=($xc $yc $zc)
+ rotate matrix=($x1 $x2 $x3) ($y1 $y2 $y3) ($z1 $z2 $z3)
+ sele=(resn DAN)
+ end
+
+ energy end
+
+ if ($ncount = 1) then
+ eval ($edani=$dani)
+ end if
+ if ($dani < $edani) then
+ eval ($edani=$dani)
+ do (xcomp = x) (resn DAN)
+ do (ycomp = y) (resn DAN)
+ do (zcomp = z) (resn DAN)
+ else
+ do (x = xcomp) (resn DAN)
+ do (y = ycomp) (resn DAN)
+ do (z = zcomp) (resn DAN)
+ end if
+
+end loop trial
+
+fix sele=(not all) end
+fix sele=(name OO) end
+minimize rigid
+ group (not resn DAN)
+ translation=false
+ for $id in id (resn DAN and name OO) loop minidan
+ group (byres(id $id))
+ translation=false
+ end loop minidan
+ nstep 500
+ nprint 10
+end
+minimize rigid
+ eval($nchain1= 1)
+ while ($nchain1 <= $data.ncomponents) loop cloop1
+ group (segid $Toppar.prot_segid_$nchain1)
+ eval($nchain1 = $nchain1 + 1)
+ translation=false
+ end loop cloop1
+ for $id in id (resn DAN and name OO) loop minidan
+ group (byres(id $id))
+ translation=false
+ end loop minidan
+ nstep 500
+ nprint 10
+end
+
diff --git a/src/haddock/modules/rigidbody/cns/mini_tensor_para.cns b/src/haddock/modules/rigidbody/cns/mini_tensor_para.cns
new file mode 100644
index 000000000..f88970f7c
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/mini_tensor_para.cns
@@ -0,0 +1,143 @@
+! mini_tensor_para.cns
+! Optimize the tensor orientation for PCS restraints
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+!set message on echo on end
+
+!display STARTing mini_tensor_para.cns
+
+!write coordinates sele=(resn XAN) output="trial.pdb" end
+
+
+{* minimize tensor position *}
+display STARTing minimization of OO-LA distance
+
+!flag excl * include noe end
+flag excl xpcs include noe end
+fix sele=(not resn XAN) end
+
+
+igroup
+ interaction (not all) (not all)
+end
+
+
+minimize rigid
+ group (resname XAN)
+ translation=true
+ nstep 1000
+ tole 0.1
+ nprint 10
+end
+
+!write coordinates sele=(resn XAN) output="position.pdb" end
+
+display ENDing minimization of OO-LA distance
+
+display STARTing minimization of orientation
+
+{* minimize tensor orientation *}
+
+evaluate ($protocol = 0)
+
+
+if ($protocol = 0) then {* powell minimization protocol together *}
+
+ display protocol 0
+! flag excl * include noe xpcs bond end
+ flag include noe xpcs bond end
+
+ igroup
+ interaction (not all) (not all)
+ interaction ( resn XAN ) ( resn XAN ) weight * 0 bond 1.0 end
+ end
+
+ fix sele=(not (resn XAN)) end
+
+ minimize powell
+ nstep=5000
+ drop=10
+ nprint=10
+ tolgradient=0.01
+ end
+elseif ($protocol = 1) then {* powell minimization protocol *}
+
+ display protocol 1
+ flag excl * include noe xpcs bond end
+
+ for $id in id (resn XAN and name OO) loop miniani
+ igroup
+ interaction (not all) (not all)
+ interaction ( (byres(id $id)) ) ( (byres(id $id)) ) weight * 0 bond 1.0 end
+ end
+
+ fix sele=(not ( (byres(id $id)) )) end
+
+ minimize powell
+ nstep=500
+ drop=10
+ nprint=10
+ tolgradient=0.01
+ end
+ end loop miniani
+
+elseif ($protocol = 4) then {* powell minimization protocol simultaneously *}
+
+ display protocol 4
+ flag excl * include noe xpcs end
+
+ fix sele=(not ( resname XAN )) end
+
+ minimize powell
+ nstep=5000
+ drop=10
+ nprint=10
+ tolgradient=0.01
+ end
+
+elseif ($protocol = 2) then {* rigid body minimization protocol *}
+
+ display protocol 2
+ flag excl * include noe xpcs end
+ for $id in id (resn XAN and name OO) loop miniani
+ minimize rigid
+ group (byres(id $id))
+ translation=true
+ nstep 500
+ nprint 10
+ drop=10
+ end
+ end loop miniani
+
+elseif ($protocol = 3) then {* original rigid body minimization protocol *}
+ display protocol 3
+ flag excl * include noe xpcs end
+ fix sele=(not resname XAN) end
+ minimize rigid
+ group (not resname XAN)
+ translation=true
+ for $id in id (resn XAN and name OO) loop miniani
+ group (byres(id $id))
+ translation=true
+ end loop miniani
+ translation=true
+ nstep 5000
+
+ nprint 10
+ end
+ display XPCS_ENERGY $xpcs
+ fix sele=(not all) end
+
+end if
+
+fix sele=(not all) end
+
+display ENDing minimization of orientation
diff --git a/src/haddock/modules/rigidbody/cns/print_coorheader.cns b/src/haddock/modules/rigidbody/cns/print_coorheader.cns
new file mode 100644
index 000000000..d8e1a32c8
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/print_coorheader.cns
@@ -0,0 +1,304 @@
+! print_coorheader.cns
+! Generate the coordinate header (REMARKS)
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+
+if ($Data.flags.dihed eq false) then evaluate ($dihe = 0) end if
+if ($Data.flags.sani eq false) then evaluate ($sani = 0) end if
+if ($Data.flags.xrdc eq false) then evaluate ($xrdc = 0) end if
+if ($Data.flags.xpcs eq false) then evaluate ($xpcs = 0) end if
+if ($Data.flags.dani eq false) then evaluate ($dani = 0) end if
+if ($Data.flags.vean eq false) then evaluate ($vean = 0) end if
+if ($Data.flags.cdih eq false) then evaluate ($cdih = 0) end if
+if ($Data.flags.noe eq false) then evaluate ($noe = 0) end if
+if ($Data.flags.rg eq false) then evaluate ($coll = 0) end if
+if ($Data.flags.zres eq false) then evaluate ($zhar = 0) end if
+if ($Data.flags.em eq false) then evaluate ($lcc = 0) end if
+
+evaluate($enerall=$etot)
+evaluate($bondall=$bond)
+evaluate($anglall=$angl)
+evaluate($imprall=$impr)
+evaluate($diheall=$dihe)
+evaluate($vdwall=$vdw)
+evaluate($elecall=$elec)
+evaluate($noeall=$noe)
+evaluate($rgall=$coll)
+evaluate($zresall=$zhar)
+evaluate($cdihall=$cdih)
+evaluate($coupall=0)
+evaluate($saniall=$sani+$xrdc)
+evaluate($veanall=$vean)
+evaluate($xpcsall=$xpcs)
+evaluate($daniall=$dani)
+
+if ($Data.flags.sym eq true) then
+ evaluate ($result=0)
+ evaluate ($violations=0)
+ print threshold=0.3 noe
+ evaluate ($rms_noe=$result)
+ evaluate ($violations_noe=$violations)
+end if
+
+if ($Data.noecv eq false) then
+ evaluate ($violations_test_noe= 0)
+ evaluate ($rms_test_noe = 0)
+ evaluate ($npart = 0)
+end if
+
+evaluate ($result=0)
+evaluate ($violations=0)
+print threshold=5. cdih
+evaluate ($rms_cdih=$result)
+evaluate ($violations_cdih=$violations)
+evaluate ($result=0)
+print thres=0.05 bonds
+evaluate ($rms_bonds=$result)
+evaluate ($result=0)
+print thres=5. angles
+evaluate ($rms_angles=$result)
+evaluate ($result=0)
+print thres=5. impropers
+evaluate ($rms_impropers=$result)
+evaluate ($result=0)
+print thres=30. dihedrals
+evaluate ($rms_dihedrals=$result)
+evaluate ($result=0)
+evaluate ($violations=0)
+evaluate ($rms_coup = 0)
+evaluate ($violations_coup = 0)
+
+evaluate( $rms_sani = 0)
+evaluate( $violations_sani = 0)
+if ($Data.flags.sani eq TRUE) then
+ sani print threshold = 0.20 class rd* end
+ evaluate( $rms_sani = $result)
+ evaluate( $violations_sani = $violations)
+end if
+
+evaluate( $rms_xrdc = 0)
+evaluate( $violations_xrdc = 0)
+if ($Data.flags.xrdc eq TRUE) then
+ xrdc print threshold = 0.2 class xr* end
+ evaluate( $rms_xrdc = $result)
+ evaluate( $violations_xrdc = $violations)
+end if
+
+evaluate( $violations_sani = $violations_sani + $violations_xrdc)
+evaluate( $rms_sani = $rms_sani + $rms_xrdc)
+
+evaluate( $rms_xpcs = 0)
+evaluate( $violations_xpcs = 0)
+if ($Data.flags.xpcs eq TRUE) then
+ xpcs print threshold = 0.2 class pc* end
+ evaluate( $rms_xpcs = $result)
+ evaluate( $violations_xpcs = $violations)
+end if
+
+evaluate( $rms_vean = 0)
+evaluate( $violations_vean = 0)
+if ($Data.flags.vean eq TRUE) then
+ vean print threshold = 5.00 class ve* end
+ evaluate( $rms_vean = $result)
+ evaluate( $violations_vean = $violations)
+end if
+
+evaluate( $rms_dani = 0)
+evaluate( $violations_dani = 0)
+if ($Data.flags.dani eq TRUE) then
+ dani print threshold = 0.20 class da* end
+ evaluate( $rms_dani = $result)
+ evaluate( $violations_dani = $violations)
+end if
+
+{====>} {* define ASA-based solvation parameters *}
+inline @RUN:def_solv_param.cns
+
+{====>} {* buried surface area and desolvation*}
+evaluate ($nchain1 = 0)
+evaluate ($saafree = 0)
+evaluate ($esolfree = 0)
+while ($nchain1 < $data.ncomponents) loop nloop1
+ evaluate ($nchain1 = $nchain1 + 1)
+ {====>} {* buried surface area and desolvation*}
+ do (rmsd = 0) (all)
+ surface mode=access accu=0.075 rh2o=1.4 sele=(segid $Toppar.prot_segid_$nchain1 and not (resn WAT or resn HOH or resn TIP* or resn DMS or resn SHA)) end
+ show sum (rmsd) (segid $Toppar.prot_segid_$nchain1 and not (resn WAT or resn HOH or resn TIP* or resn DMS or resn SHA))
+ evaluate ($saafree = $saafree + $result)
+ do (store2 = rmsd * store1) (segid $Toppar.prot_segid_$nchain1 and not (resn WAT or resn HOH or resn TIP* or resn DMS or resn SHA))
+ show sum (store2) (segid $Toppar.prot_segid_$nchain1 and not (resn WAT or resn HOH or resn TIP* or resn DMS or resn SHA))
+ evaluate ($esolfree = $esolfree + $result)
+end loop nloop1
+
+do (rmsd = 0) (all)
+do (store2 = 0) (all)
+surface mode=access accu=0.075 rh2o=1.4 sele=(not (resn WAT or resn HOH or resn TIP* or resn DMS or resn SHA)) end
+show sum (rmsd) (not ((resn WAT or resn HOH or resn TIP*) or resn DMS or resn SHA))
+evaluate ($satot = $result)
+do (store2 = rmsd * store1) (not (resn WAT or resn HOH or resn TIP* or resn DMS or resn SHA))
+show sum (store2) (not (resn WAT or resn HOH or resn TIP* or resn DMS or resn SHA))
+evaluate ($esolcplx = $result)
+evaluate ($saburied = $saafree - $satot)
+if ($saburied < 0) then
+ evaluate ($saburied = -999999)
+end if
+
+evaluate ($edesolv = $esolcplx - $esolfree)
+
+evaluate ($dhbinding = $edesolv + $eintcplx - $eintfree + $elecall + $vdwall)
+
+if ($data.ncomponents = 1) then
+ evaluate ($saburied = 0)
+ evaluate ($edesolv = 0)
+ evaluate ($dhbinding = 0)
+end if
+
+if ($Data.flags.sym eq true) then
+ evaluate ($enerall = $enerall + $esym)
+end if
+if ($Data.flags.ncs eq true) then
+ evaluate ($enerall = $enerall + $ncs)
+end if
+
+evaluate ($procwat = false)
+if ($refine.keepwater eq true) then
+ evaluate ($procwat = true)
+end if
+if ($data.waterdock eq true) then
+ evaluate ($procwat = true)
+end if
+
+if ($procwat eq true) then
+ if ($iteration eq 2) then
+ do (store3 = 0) (all)
+ eval($nchain1 = 0)
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ eval($nchain2 = $nchain1)
+ while ($nchain2 < $data.ncomponents) loop nloop2
+ eval($nchain2 = $nchain2 + 1)
+ do (store3 = 1) (byres ((resn WAT or resn HOH or resn TIP* or resn DMS) and (segid $Toppar.prot_segid_$nchain1) around 3.5
+ and (segid $Toppar.prot_segid_$nchain2) around 3.5))
+ end loop nloop2
+ end loop nloop1
+ dele sele=(attr store3=0 and (resn DMS or resn WAT or resn HOH or resn TIP*)) end
+ end if
+ if ($iteration ne 0) then
+ ident (store3) (not all)
+ end if
+ flag exclude * include vdw elec end
+
+ eval($nchain1 = 0)
+
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+
+ igroup
+ interaction (segid $Toppar.prot_segid_$nchain1) ((resn WAT or resn HOH or resn TIP* or resn DMS) and not store3) weight * 1.0 end
+ interaction (not segid $Toppar.prot_segid_$nchain1) (resn WAT or resn HOH or resn TIP* or resn DMS) weight * 0.0 end
+ interaction (segid $Toppar.prot_segid_$nchain1) (not ((resn WAT or resn HOH or resn TIP* or resn DMS) and store3)) weight * 0.0 end
+ end
+ energy end
+ evaluate ($ener_water_$nchain1 = $ener)
+ evaluate ($enerall = $enerall + $ener)
+ evaluate ($vdw_water_$nchain1 = $vdw)
+ evaluate ($elec_water_$nchain1 = $elec)
+
+ end loop nloop1
+ if ($data.ncomponents > 1) then
+ eval($nchain1 = $data.ncomponents)
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ evaluate ($ener_water_$nchain1 = 0.0)
+ evaluate ($vdw_water_$nchain1 = 0.0)
+ evaluate ($elec_water_$nchain1 = 0.0)
+ end loop nloop1
+ end if
+
+ eval($nchain1 = 0)
+
+ igroup
+ while ($nchain1 < $data.ncomponents) loop nloop2
+ eval($nchain1 = $nchain1 + 1)
+ interaction (segid $Toppar.prot_segid_$nchain1) (all) weight * 0.0 end
+ end loop nloop2
+ interaction ((resn WAT or resn HOH or resn TIP* or resn DMS) and not store3)
+ ((resn WAT or resn HOH or resn TIP* or resn DMS) and not store3) weight * 1.0 end
+ interaction (store3) (store3) weight * 0.0 end
+ interaction (resn SHA) (not resn SHA) weight * 0.0 end
+ interaction (resn SHA) (resn SHA) weight * 0.0 end
+ end
+ energy end
+ evaluate ($ener_water_water = $ener)
+ evaluate ($enerall = $enerall + $ener)
+ evaluate ($vdw_water_water = $vdw)
+ evaluate ($elec_water_water = $elec)
+else
+ eval($nchain1 = 0)
+
+ while ($nchain1 < $data.ncomponents ) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ evaluate ($ener_water_$nchain1 = 0.0)
+ evaluate ($vdw_water_$nchain1 = 0.0)
+ evaluate ($elec_water_$nchain1 = 0.0)
+ end loop nloop1
+ evaluate ($ener_water_water = 0.0)
+ evaluate ($vdw_water_water = 0.0)
+ evaluate ($elec_water_water = 0.0)
+end if
+
+! File name
+evaluate ($initialstruct = $file - "PREVIT:")
+evaluate($ncount = 0)
+
+set remarks=reset end
+set remarks=accumulate end
+remarks ===============================================================
+remarks HADDOCK run for $Filenames.fileroot
+!remarks initial structure: $initialstruct
+!remarks final NOE weights: unambig $Data.unamb_cool3 amb: $Data.amb_cool3
+remarks ===============================================================
+remarks total,bonds,angles,improper,dihe,vdw,elec,air,cdih,coup,rdcs,vean,dani,xpcs,rg
+remarks energies: $enerall, $bondall, $anglall, $imprall, $diheall, $vdwall, $elecall, $noeall, $cdihall, $coupall, $saniall, $veanall, $daniall, $xpcsall, $rgall
+remarks ===============================================================
+remarks bonds,angles,impropers,dihe,air,cdih,coup,rdcs,vean,dani,xpcs
+remarks rms-dev.: $rms_bonds,$rms_angles,$rms_impropers,$rms_dihedrals,$rms_noe,$rms_cdih,$rms_coup, $rms_sani, $rms_vean, $rms_dani, $rms_xpcs
+remarks ===============================================================
+remarks air,cdih,coup,rdcs,vean,dani,xpcs
+remarks >0.3,>5,>1,>0,>5,>0.2,>0.2
+remarks violations.: $violations_noe, $violations_cdih, $violations_coup, $violations_sani, $violations_vean, $violations_dani, $violations_xpcs
+remarks ===============================================================
+remarks CVpartition#,violations,rms
+remarks AIRs cross-validation: $npart, $violations_test_noe, $rms_test_noe
+remarks ===============================================================
+remarks NCS energy: $ncs
+remarks ===============================================================
+remarks Symmetry energy: $esym
+remarks ===============================================================
+remarks Membrane restraining energy: $zresall
+remarks ===============================================================
+remarks Local cross-correlation: $lcc[f7.4]
+remarks ===============================================================
+remarks Desolvation energy: $edesolv
+remarks Internal energy free molecules: $eintfree
+remarks Internal energy complex: $eintcplx
+remarks Binding energy: $dhbinding
+remarks ===============================================================
+remarks buried surface area: $saburied
+remarks ===============================================================
+set remark accumulate end
+while ($ncount < $data.ncomponents) loop waterremark
+ evaluate ($ncount = $ncount +1)
+ remarks water - chain_$ncount: $ener_water_$ncount $vdw_water_$ncount $elec_water_$ncount
+end loop waterremark
+remarks ===============================================================
+remarks water - water: $ener_water_water $vdw_water_water $elec_water_water
+remarks ===============================================================
diff --git a/src/haddock/modules/rigidbody/cns/random_rotations.cns b/src/haddock/modules/rigidbody/cns/random_rotations.cns
new file mode 100644
index 000000000..7a8852728
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/random_rotations.cns
@@ -0,0 +1,179 @@
+! random_rotations.cns
+! Perform a random rotation
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+! check if homomer
+
+inline @RUN:check-homomers.cns
+
+do (store4 = 0) (all)
+evaluate ($ncount = 0)
+while ($ncount < $data.ncomponents) loop fixed
+ evaluate ($ncount = $ncount + 1)
+ if ($Toppar.fix_origin_$ncount eq true) then
+ do (store4 = 1) (segid $Toppar.prot_segid_$ncount)
+ end if
+end loop fixed
+
+if ($homosymmetry eq false) then
+ ! Random translation within a 10A cube
+ evaluate ($ncount = 0)
+ while ($ncount < $data.ncomponents) loop randtrans
+ evaluate ($ncount = $ncount +1)
+ if ($Toppar.fix_origin_$ncount eq false) then
+ evaluate ($xd = 10.0 * (0.5 - ran()))
+ evaluate ($yd = 10.0 * (0.5 - ran()))
+ evaluate ($zd = 10.0 * (0.5 - ran()))
+ coor trans sele=(segid $Toppar.prot_segid_$ncount or segid $watersegname_$ncount) vector=($xd,$yd,$zd) end
+ end if
+ end loop randtrans
+end if
+
+! Random rotation of molecules
+evaluate ($ncount = 0)
+evaluate ($nrotset = 0)
+while ($ncount < $data.ncomponents) loop randrot
+ evaluate ($ncount = $ncount +1)
+ if ($Toppar.fix_origin_$ncount eq false) then
+ show ave (x) (segid $Toppar.prot_segid_$ncount or segid $watersegname_$ncount)
+ evaluate ($xc = $result)
+ show ave (y) (segid $Toppar.prot_segid_$ncount or segid $watersegname_$ncount)
+ evaluate ($yc = $result)
+ show ave (z) (segid $Toppar.prot_segid_$ncount or segid $watersegname_$ncount)
+ evaluate ($zc = $result)
+
+ ! Random rotation for each molecule except for symmtrical homomers for which
+ ! the same rotation is applied to all molecules to keep the symmetry
+ if ($nrotset = 0) then
+ !1. Generate random e1 e2 e3 and e4 in [-1, 1] so that e1^2 + e2^2 < 1 and e3^2+e4^2 < 1
+ evaluate ($RRM_e1 = ran () * 2 - 1)
+ evaluate ($RRM_e2 = ran () * 2 - 1)
+ evaluate ($RRM_s1 = ($RRM_e1)*($RRM_e1) + ($RRM_e2)*($RRM_e2))
+
+ while ( $RRM_s1 >= 1) loop s1loop
+ evaluate ($RRM_e1 = ran () * 2 - 1)
+ evaluate ($RRM_e2 = ran () * 2 - 1)
+ evaluate ($RRM_s1 = ($RRM_e1)*($RRM_e1) + ($RRM_e2)*($RRM_e2))
+ end loop s1loop
+
+ evaluate ($RRM_e3 = ran () * 2 - 1)
+ evaluate ($RRM_e4 = ran () * 2 - 1)
+ evaluate ($RRM_s2 = ($RRM_e3)*($RRM_e3) + ($RRM_e4)*($RRM_e4))
+ while ( $RRM_s2 >= 1) loop s2loop
+ evaluate ($RRM_e3 = ran () * 2 - 1)
+ evaluate ($RRM_e4 = ran () * 2 - 1)
+ evaluate ($RRM_s2 = ($RRM_e3)*($RRM_e3) + ($RRM_e4)*($RRM_e4))
+ end loop s2loop
+
+ !2. the quaternion q0 q1 q2 q3
+ evaluate($RRM_q0 = $RRM_e1)
+ evaluate($RRM_q1 = $RRM_e2)
+ evaluate($RRM_q2 = $RRM_e3 * sqrt((1 - $RRM_s1)/$RRM_s2) )
+ evaluate($RRM_q3 = $RRM_e4 * sqrt((1 - $RRM_s1)/$RRM_s2) )
+
+ !3. The rotation matrix from the quaternion
+ evaluate ($x1 = $RRM_q0 * $RRM_q0 + $RRM_q1 * $RRM_q1 - $RRM_q2 * $RRM_q2 - $RRM_q3 * $RRM_q3)
+ evaluate ($x2 = 2 * ($RRM_q1 * $RRM_q2 - $RRM_q0 * $RRM_q3) )
+ evaluate ($x3 = 2 * ($RRM_q1 * $RRM_q3 + $RRM_q0 * $RRM_q2) )
+ evaluate ($y1 = 2 * ($RRM_q1 * $RRM_q2 + $RRM_q0 * $RRM_q3) )
+ evaluate ($y2 = $RRM_q0 * $RRM_q0 - $RRM_q1 * $RRM_q1 + $RRM_q2 * $RRM_q2 - $RRM_q3 * $RRM_q3)
+ evaluate ($y3 = 2 * ($RRM_q2 * $RRM_q3 - $RRM_q0 * $RRM_q1) )
+ evaluate ($z1 = 2 * ($RRM_q1 * $RRM_q3 - $RRM_q0 * $RRM_q2) )
+ evaluate ($z2 = 2 * ($RRM_q2 * $RRM_q3 + $RRM_q0 * $RRM_q1) )
+ evaluate ($z3 = $RRM_q0 * $RRM_q0 - $RRM_q1 * $RRM_q1 - $RRM_q2 * $RRM_q2 + $RRM_q3 * $RRM_q3)
+
+ if ($homosymmetry eq true) then
+ evaluate ($nrotset = 1)
+ end if
+ end if
+
+ !4. The rotation
+ coor
+ center=($xc $yc $zc)
+ rotate matrix=($x1 $x2 $x3) ($y1 $y2 $y3) ($z1 $z2 $z3)
+ sele=(segid $Toppar.prot_segid_$ncount or segid $watersegname_$ncount)
+ end
+ end if
+end loop randrot
+
+
+! If there are fixed molecules, randomly rotate as one unit all non-fixed ones
+! around the geometric center of the fixed ones
+
+show sum (store4) (all)
+
+if ($result > 0) then
+
+ show ave (x) (attribute store4 = 1)
+ evaluate ($xc = $result)
+ show ave (y) (attribute store4 = 1)
+ evaluate ($yc = $result)
+ show ave (z) (attribute store4 = 1)
+ evaluate ($zc = $result)
+
+ ! Random rotation for each molecule except for symmtrical homomers for which
+ ! the same rotation is applied to all molecules to keep the symmetry
+ if ($nrotset = 0) then
+ !1. Generate random e1 e2 e3 and e4 in [-1, 1] so that e1^2 + e2^2 < 1 and e3^2+e4^2 < 1
+ evaluate ($RRM_e1 = ran () * 2 - 1)
+ evaluate ($RRM_e2 = ran () * 2 - 1)
+ evaluate ($RRM_s1 = ($RRM_e1)*($RRM_e1) + ($RRM_e2)*($RRM_e2))
+
+ while ( $RRM_s1 >= 1) loop s1loop
+ evaluate ($RRM_e1 = ran () * 2 - 1)
+ evaluate ($RRM_e2 = ran () * 2 - 1)
+ evaluate ($RRM_s1 = ($RRM_e1)*($RRM_e1) + ($RRM_e2)*($RRM_e2))
+ end loop s1loop
+
+ evaluate ($RRM_e3 = ran () * 2 - 1)
+ evaluate ($RRM_e4 = ran () * 2 - 1)
+ evaluate ($RRM_s2 = ($RRM_e3)*($RRM_e3) + ($RRM_e4)*($RRM_e4))
+ while ( $RRM_s2 >= 1) loop s2loop
+ evaluate ($RRM_e3 = ran () * 2 - 1)
+ evaluate ($RRM_e4 = ran () * 2 - 1)
+ evaluate ($RRM_s2 = ($RRM_e3)*($RRM_e3) + ($RRM_e4)*($RRM_e4))
+ end loop s2loop
+
+ !2. the quaternion q0 q1 q2 q3
+ evaluate($RRM_q0 = $RRM_e1)
+ evaluate($RRM_q1 = $RRM_e2)
+ evaluate($RRM_q2 = $RRM_e3 * sqrt((1 - $RRM_s1)/$RRM_s2) )
+ evaluate($RRM_q3 = $RRM_e4 * sqrt((1 - $RRM_s1)/$RRM_s2) )
+
+ !3. The rotation matrix from the quaternion
+ evaluate ($x1 = $RRM_q0 * $RRM_q0 + $RRM_q1 * $RRM_q1 - $RRM_q2 * $RRM_q2 - $RRM_q3 * $RRM_q3)
+ evaluate ($x2 = 2 * ($RRM_q1 * $RRM_q2 - $RRM_q0 * $RRM_q3) )
+ evaluate ($x3 = 2 * ($RRM_q1 * $RRM_q3 + $RRM_q0 * $RRM_q2) )
+ evaluate ($y1 = 2 * ($RRM_q1 * $RRM_q2 + $RRM_q0 * $RRM_q3) )
+ evaluate ($y2 = $RRM_q0 * $RRM_q0 - $RRM_q1 * $RRM_q1 + $RRM_q2 * $RRM_q2 - $RRM_q3 * $RRM_q3)
+ evaluate ($y3 = 2 * ($RRM_q2 * $RRM_q3 - $RRM_q0 * $RRM_q1) )
+ evaluate ($z1 = 2 * ($RRM_q1 * $RRM_q3 - $RRM_q0 * $RRM_q2) )
+ evaluate ($z2 = 2 * ($RRM_q2 * $RRM_q3 + $RRM_q0 * $RRM_q1) )
+ evaluate ($z3 = $RRM_q0 * $RRM_q0 - $RRM_q1 * $RRM_q1 - $RRM_q2 * $RRM_q2 + $RRM_q3 * $RRM_q3)
+
+ if ($homosymmetry eq true) then
+ evaluate ($nrotset = 1)
+ end if
+ end if
+
+ !4. The rotation
+ coor
+ center=($xc $yc $zc)
+ rotate matrix=($x1 $x2 $x3) ($y1 $y2 $y3) ($z1 $z2 $z3)
+ sele=(attribute store4 = 0)
+ end
+end if
+
+do (x = refx) (resn ANI or resn DAN or resn XAN or resn SHA)
+do (y = refy) (resn ANI or resn DAN or resn XAN or resn SHA)
+do (z = refz) (resn ANI or resn DAN or resn XAN or resn SHA)
+
+!evaluate ($outname = "RUN:" + "begin/" + $Filenames.fileroot + "_init_" + encode($count) + ".pdb")
+!write coor output=$outname end
diff --git a/src/haddock/modules/rigidbody/cns/randomairs.cns b/src/haddock/modules/rigidbody/cns/randomairs.cns
new file mode 100644
index 000000000..d690cde4a
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/randomairs.cns
@@ -0,0 +1,240 @@
+! randomairs.cns
+! Define random AIRs from solvent accessible residues
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+
+if ($data.ncomponents > 2) then
+ evaluate ($errfile = "RUN:FAILED")
+ fileexist $errfile end
+ if ($result eq false) then
+ set display=$errfile end
+ display RANDOM DEFINITION OF AIRS FROM SOLVENT ACCESSIBLE RESIDUES ONLY
+ display SUPPORTED FOR TWO MOLECULES. USE CENTER-OF-MASS RESTRAINTS INSTEAD
+ close $errfile end
+ end if
+end if
+!
+! first calculate accessible surface area
+!
+do (store3 = 0) (all)
+surface mode=access rh2o=1.4 sele=(segid $Toppar.prot_segid_1 and not (resn WAT or resn HOH or resn TIP*)) end
+show sum (rmsd) (segid $Toppar.prot_segid_1 and not (resn WAT or resn HOH or resn TIP*))
+do (store3 = rmsd) (segid $Toppar.prot_segid_1 and not (resn WAT or resn HOH or resn TIP*))
+surface mode=access rh2o=1.4 sele=(segid $Toppar.prot_segid_2 and not (resn WAT or resn HOH or resn TIP*)) end
+do (store3 = rmsd) (segid $Toppar.prot_segid_2 and not (resn WAT or resn HOH or resn TIP*))
+!
+! normalize by standard residue accessibilities (taken from NACCESS)
+!
+do (store3 = store3 / 107.95) (resn ALA)
+do (store3 = store3 / 134.28) (resn CYS*)
+do (store3 = store3 / 134.28) (resn CSP)
+do (store3 = store3 / 140.39) (resn ASP)
+do (store3 = store3 / 140.39) (resn ASH)
+do (store3 = store3 / 172.25) (resn GLU)
+do (store3 = store3 / 172.25) (resn GLH)
+do (store3 = store3 / 199.48) (resn PHE)
+do (store3 = store3 / 80.10) (resn GLY)
+do (store3 = store3 / 182.88) (resn HIS)
+do (store3 = store3 / 182.88) (resn NEP)
+do (store3 = store3 / 175.12) (resn ILE)
+do (store3 = store3 / 200.81) (resn LYS)
+do (store3 = store3 / 200.81) (resn ALY)
+do (store3 = store3 / 200.81) (resn MLZ)
+do (store3 = store3 / 200.81) (resn MLY)
+do (store3 = store3 / 200.81) (resn M3L)
+do (store3 = store3 / 178.63) (resn LEU)
+do (store3 = store3 / 194.15) (resn MET)
+do (store3 = store3 / 194.15) (resn MSE)
+do (store3 = store3 / 143.94) (resn ASN)
+do (store3 = store3 / 136.13) (resn PRO)
+do (store3 = store3 / 136.13) (resn HYP)
+do (store3 = store3 / 178.50) (resn GLN)
+do (store3 = store3 / 238.76) (resn ARG)
+do (store3 = store3 / 116.50) (resn SER)
+do (store3 = store3 / 116.50) (resn SEP)
+do (store3 = store3 / 139.27) (resn THR)
+do (store3 = store3 / 139.27) (resn DDZ)
+do (store3 = store3 / 139.27) (resn TOP)
+do (store3 = store3 / 151.44) (resn VAL)
+do (store3 = store3 / 249.36) (resn TRP)
+do (store3 = store3 / 212.76) (resn TYR)
+do (store3 = store3 / 212.76) (resn TYP)
+do (store3 = store3 / 212.76) (resn PTR)
+do (store3 = store3 / 212.76) (resn TYS)
+! DNA/RNA bases
+do (store3 = store3 / 170.0) (resn ADE)
+do (store3 = store3 / 170.0) (resn CYT)
+do (store3 = store3 / 170.0) (resn GUA)
+do (store3 = store3 / 170.0) (resn THY)
+do (store3 = store3 / 170.0) (resn URI)
+!
+! Define random AIR restraints
+!
+evaluate ($icount = 1)
+do (store4 = 0) (all)
+
+! Check if flexible segments defined from which to sample random AIRs
+evaluate($nchain1 = 0)
+while ($nchain1 < $data.ncomponents) loop nloop1
+ evaluate($nchain1 = $nchain1 + 1)
+ evaluate($fcounter=0)
+ evaluate($samplesurf = false)
+
+ if ($Toppar.nseg_$nchain1 = 0) then
+ evaluate($samplesurf = true)
+ end if
+ if ($Toppar.nseg_$nchain1 = -1) then
+ evaluate($samplesurf = true)
+ end if
+
+ if ($samplesurf eq true) then
+ do (store5 = $nchain1) (segid $Toppar.prot_segid_$nchain1)
+ display RANDOM AIRS SAMPLED FROM ENTIRE SURFACE FOR MOLECULE $nchain1
+ else
+ evaluate ($numseg = abs($Toppar.nseg_$nchain1))
+ display RANDOM AIRS SAMPLED FROM SEMI-FLEXIBLE SEGMENTS FOR MOLECULE $nchain1
+ while ($fcounter < $numseg) loop Xflex
+ evaluate($fcounter=$fcounter + 1)
+ do (store5 = $nchain1) ( resid $Toppar.start_seg_$nchain1_$fcounter : $Toppar.end_seg_$nchain1_$fcounter
+ and segid $Toppar.prot_segid_$nchain1)
+ display FLEXIBLE SEGMENT NR $fcounter FROM $Toppar.start_seg_$nchain1_$fcounter TO $Toppar.end_seg_$nchain1_$fcounter
+ end loop Xflex
+ end if
+end loop nloop1
+
+for $atom_id in id ( tag and (attr store5 ne 0)) loop count
+ do (store4 = $icount) (byres (id $atom_id))
+ show sum (store3) (byres (id $atom_id))
+ do (store2 = $result) (byres (id $atom_id))
+ evaluate ($icount = $icount + 1)
+end loop count
+
+set message=on echo=on end
+
+show min(store4) (segid $Toppar.prot_segid_1 and (attr store5 ne 0))
+evaluate ($rmin = $result)
+
+show max(store4) (segid $Toppar.prot_segid_1 and (attr store5 ne 0))
+evaluate ($rmax = $result)
+
+evaluate ($nres = $rmax - $rmin + 1)
+display $nres RESIDUE IN MOLECULE A SELECTED FOR RANDOM AIR DEFINITION
+if ($nres < 1) then
+ display NO RESIDUES IN DEFINED FLEXIBLE SEGMENTS FOR MOLECULE A
+ display RANDOM RESTRAINTS DEFINITION FAILED
+ display STOPPING...
+ stop
+end if
+
+if ($nres = 1) then
+ evaluate ($iselres1 = $rmax)
+else
+ evaluate ($done = 0)
+ while ($done = 0) loop trial
+ evaluate ($iselres1 = 0)
+ evaluate ($iselres1 = int(ran() * $rmax) + 1)
+ show sum (store3) (attribute store4 = $iselres1)
+ if ($result > 0.2) then
+ evaluate ($done = 1)
+ end if
+ end loop trial
+end if
+
+show min(store4) (segid $Toppar.prot_segid_2 and (attr store5 ne 0))
+evaluate ($rmin = $result)
+
+show max(store4) (segid $Toppar.prot_segid_2 and (attr store5 ne 0))
+evaluate ($rmax = $result)
+
+display $nres RESIDUE IN MOLECULE B SELECTED FOR RANDOM AIR DEFINITION
+evaluate ($nres = $rmax - $rmin + 1)
+if ($nres < 1) then
+ display NO RESIDUES IN DEFINED FLEXIBLE SEGMENTS FOR MOLECULE B
+ display RANDOM RESTRAINTS DEFINITION FAILED
+ display STOPPING...
+ stop
+end if
+
+if ($nres = 1) then
+ evaluate ($iselres2 = $rmax)
+else
+ evaluate ($done = 0)
+ while ($done = 0) loop trial
+ evaluate ($iselres2 = 0)
+ evaluate ($iselres2 = int(ran() * ($rmax-$rmin+1)) + $rmin)
+ show sum (store3) (attribute store4 = $iselres2)
+ if ($result > 0.2) then
+ evaluate ($done = 1)
+ end if
+ end loop trial
+end if
+
+show (resid) (attribute store4 = $iselres1 and tag)
+evaluate ($selres1 = $result)
+show (segid) (attribute store4 = $iselres1 and tag)
+evaluate ($selseg1 = $result)
+show (resn) (attribute store4 = $iselres1 and tag)
+evaluate ($selnam1 = $result)
+
+show (resid) (attribute store4 = $iselres2 and tag)
+evaluate ($selres2 = $result)
+show (segid) (attribute store4 = $iselres2 and tag)
+evaluate ($selseg2 = $result)
+show (resn) (attribute store4 = $iselres2 and tag)
+evaluate ($selnam2 = $result)
+
+evaluate ($dispname="NEWIT:" + $Filenames.fileroot + "_" + encode($count) + ".disp")
+set display=$dispname end
+
+display $selnam1 $selres1 $selseg1
+
+noe class ambig end
+
+noe
+ assign (resid $selres1 and segid $Toppar.prot_segid_1)
+ (attr store2 > 0.2 and segid $Toppar.prot_segid_2 and
+ attr store5 ne 0 and (resid $selres2 or (resid $selres2) around 7.5)) 2.0 2.0 0.0
+ assign (resid $selres2 and segid $Toppar.prot_segid_2)
+ (attr store2 > 0.2 and segid $Toppar.prot_segid_1 and
+ attr store5 ne 0 and (resid $selres1 or (resid $selres1) around 7.5)) 2.0 2.0 0.0
+end
+
+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
+ show (resid) (id $id)
+ evaluate ($inres = $result)
+ show (segid) (id $id)
+ evaluate ($inseg = $result)
+ show (resn) (id $id)
+ evaluate ($inrsn = $result)
+ display $inrsn $inres $inseg
+ noe
+ assign (resid $inres and segid $Toppar.prot_segid_1)
+ (attr store2 > 0.2 and segid $Toppar.prot_segid_2 and
+ attr store5 ne 0 and (resid $selres2 or (resid $selres2) around 7.5)) 2.0 2.0 0.0
+ end
+end loop neighbors1
+
+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
+ show (resid) (id $id)
+ evaluate ($inres = $result)
+ show (segid) (id $id)
+ evaluate ($inseg = $result)
+ show (resn) (id $id)
+ evaluate ($inrsn = $result)
+ display $inrsn $inres $inseg
+ noe
+ assign (resid $inres and segid $Toppar.prot_segid_2)
+ (attr store2 > 0.2 and segid $Toppar.prot_segid_1 and
+ attr store5 ne 0 and (resid $selres1 or (resid $selres1) around 7.5)) 2.0 2.0 0.0
+ end
+end loop neighbors2
+
+close $dispname end
+set message=off end
diff --git a/src/haddock/modules/rigidbody/cns/read_data.cns b/src/haddock/modules/rigidbody/cns/read_data.cns
new file mode 100644
index 000000000..d4b1e305f
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/read_data.cns
@@ -0,0 +1,237 @@
+! read_data.cns
+! Read the various restraints data
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+
+!module(Iteration; Data; count;)
+
+!NOEs, hbonds
+noe
+ reset
+ nrestraints = 12000000 ! allocate space for NOEs
+ ceiling 1000
+end
+
+if ($Data.amb_lastit ge $Iteration) then
+ if ($Data.amb_firstit le $Iteration) then
+! evaluate ($filenam0 = "NEWIT:ambig.tbl_" + encode($count))
+ evaluate ($filenam0 = $ambig_fname + "_" + encode($count))
+
+ fileexist $filenam0 end
+ if ($result eq false) then
+! evaluate ($filenam0 = "NEWIT:ambig.tbl")
+ evaluate ($filenam0 = $ambig_fname)
+ end if
+
+ fileexist $filenam0 end
+ if ($result eq true) then
+ noe class ambi @@$filenam0 end
+ end if
+
+ if ($Data.noecv eq true) then
+ noe part $Data.ncvpart end
+ end if
+ end if
+end if
+
+if ($Data.unamb_lastit ge $Iteration) then
+
+ if ($Data.unamb_firstit le $Iteration) then
+! noe class dist @@NEWIT:unambig.tbl end
+
+ fileexist $unambig_fname end
+ if ($result eq true) then
+ noe class dist @@$unambig_fname end
+ end if
+
+ end if
+
+end if
+
+if ($Data.hbond_lastit ge $Iteration) then
+
+ if ($Data.hbond_firstit le $Iteration) then
+ if ($Data.hbonds_on eq true) then
+
+ fileexist $hbond_fname end
+ if ($result eq true) then
+! noe @@$hbond_fname end
+ noe @@$hbond_fname end
+ end if
+
+ end if
+ end if
+end if
+
+noe
+ averaging * sum
+ potential * soft
+ scale * 1.0
+ sqconstant * 1.0
+ sqexponent * 2
+ soexponent * 1
+ rswitch * 1.0
+ sqoffset * 0.0
+ asymptote * 2.0
+ msoexponent * 1
+ masymptote * -0.1
+ mrswitch * 1.0
+ avexpo hbond 20
+end
+
+
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!dihedral restraints:
+restraints dihedral
+ reset
+ nassign 10000
+end
+if ($Data.cdih.on eq true) then
+ fileexist $dihe_fname end
+ if ($result eq true) then
+ restraints dihedral
+! @@RUN:data/dihedrals/dihedrals.tbl
+ @@$dihe_fname
+ end
+ end if
+end if
+
+restraints dihedral ? end
+
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!residual dipolar couplings:
+
+evaluate ($Data.flags.sani = false)
+evaluate ($Data.flags.xrdc = false)
+evaluate ($Data.flags.xpcs = false)
+evaluate ($Data.flags.dani = false)
+evaluate ($Data.flags.vean = false)
+evaluate ($inisani=0)
+evaluate ($inixrdc=0)
+evaluate ($inixpcs=0)
+evaluate ($inidani=0)
+evaluate ($inivean = 0)
+
+sani reset nres=5000 end
+vean reset nres=10000 end
+xrdc reset nres=5000 end
+evaluate ($nrdc=1)
+while ($nrdc <= $Data.numrdc) loop rdc
+ evaluate ($cln="rd"+encode($nrdc))
+ if ($Data.rdc_lastit_$nrdc ge $Iteration) then
+ if ($Data.rdc_firstit_$nrdc le $Iteration) then
+ if ($Data.rdc_choice_$nrdc eq "SANI") then
+ evaluate ($Data.flags.sani = true)
+ evaluate ($restfile="RUN:data/rdcs/rdc"+encode($nrdc)+".tbl")
+ evaluate ($inisani=1)
+ sani
+ class $cln
+ force 0.0
+ potential square
+ @@$restfile
+ end
+ end if
+ if ($Data.rdc_choice_$nrdc eq "XRDC") then
+ evaluate ($Data.flags.xrdc = true)
+ evaluate ($restfile="RUN:data/rdcs/rdc"+encode($nrdc)+".tbl")
+ evaluate ($inixrdc=1)
+ xrdc
+ class $cln
+ force 0.0
+ @@$restfile
+ end
+ end if
+ if ($Data.rdc_choice_$nrdc eq "VANGLE") then
+ evaluate ($Data.flags.vean = true)
+ evaluate ($restfile="RUN:data/rdcs/rdc"+encode($nrdc)+".tbl")
+ evaluate ($inivean = 1)
+ if ($Data.rdc_firstIt_$nrdc le $Iteration) then
+ vean
+ class $cln
+ force 0.0 0.0
+ @@$restfile
+ end
+ end if
+ end if
+ end if
+ end if
+ evaluate ($nrdc = $nrdc + 1)
+end loop rdc
+
+evaluate ($tensread = false)
+if ($Data.flags.xrdc = true) then
+ noe
+ class tens
+ @@$tensor_tbl
+ potential tens square
+ scale tens 500.0
+ end
+ evaluate ($tensread = true)
+end if
+
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!PCS restraints:
+xpcs reset nres=5000 end
+evaluate ($npcs=1)
+while ($npcs <= $Data.numpcs) loop pcs
+ if ($Data.pcs_lastit_$npcs ge $Iteration) then
+ if ($Data.pcs_firstit_$npcs le $Iteration) then
+ if ($Data.pcs_choice_$npcs eq "XPCS") then
+ evaluate ($Data.flags.xpcs = true)
+ evaluate ($restfile="RUN:data/pcs/pcs"+encode($npcs)+".tbl")
+ evaluate ($cln="pc"+encode($npcs))
+ evaluate ($inixpcs=1)
+ xpcs
+ class $cln
+ force 0.0
+ @@$restfile
+ end
+ end if
+ end if
+ end if
+ evaluate ($npcs= $npcs + 1)
+end loop pcs
+
+if ($Data.flags.xpcs = true) then
+ if ($tensread eq FALSE) then
+ noe
+ class tens
+ @@$tensor_tbl
+ potential tens square
+ scale tens 500.0
+ end
+ end if
+end if
+
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!DANI restraints:
+
+evaluate ($ndani=1)
+dani reset nres=5000 end
+while ($ndani <= $Data.numdani) loop dani
+ if ($Data.dan_lastit_$ndani ge $Iteration) then
+ if ($Data.dan_firstit_$ndani le $Iteration) then
+ if ($Data.dan_choice_$ndani eq "DANI") then
+ evaluate ($Data.flags.dani = true)
+ evaluate ($restfile="RUN:data/dani/dani"+encode($ndani)+".tbl")
+ evaluate ($cln="da"+encode($ndani))
+ evaluate ($inidani=1)
+ dani
+ class $cln
+ force 0.0
+ potential square
+ @@$restfile
+ end
+ end if
+ end if
+ end if
+ evaluate ($ndani = $ndani + 1)
+end loop dani
diff --git a/src/haddock/modules/rigidbody/cns/read_noes.cns b/src/haddock/modules/rigidbody/cns/read_noes.cns
new file mode 100644
index 000000000..c6a5e121c
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/read_noes.cns
@@ -0,0 +1,90 @@
+! read_noes.cns
+! Read distance restraints
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+
+!module(Iteration; Data; count;)
+
+
+noe
+ reset
+ nrestraints = 12000000 ! allocate space for NOEs
+ ceiling 1000
+end
+
+!display reading NEWIT:unambig.tbl in iteration &iteration with option $Data.unamb_firstit
+!display reading data/unambig.tbl in iteration &iteration with option $Data.unamb_firstit
+
+
+if ($Data.amb_firstit le &iteration) then
+! evaluate ($filenam0 = "NEWIT:ambig.tbl_" + encode($count))
+ evaluate ($filenam0="data/ambig.tbl_" + encode($count))
+ fileexist $filenam0 end
+ if ($result eq false) then
+! evaluate ($filenam0 = "NEWIT:ambig.tbl")
+ evaluate ($filenam0 = "data/ambig.tbl")
+ end if
+ noe class ambi @@$filenam0 end
+end if
+
+if ($Data.unamb_firstit le &iteration) then
+! noe class dist @@NEWIT:unambig.tbl end
+ fileexist $unambig_fname end
+ if ($result eq true) then
+ noe class dist @@$unambig_fname end
+ end if
+end if
+
+if ($Data.hbond_firstit le &iteration) then
+ if ($Data.hbonds_on eq true) then
+! noe @@$hbond_fname end
+ fileexist $hbond_fname end
+ if ($result eq true) then
+! noe @@$hbond_fname end
+ noe @@$hbond_fname end
+ end if
+ end if
+end if
+
+noe
+ averaging * sum
+ potential * soft
+ scale * 1.0
+ sqconstant * 1.0
+ sqexponent * 2
+ soexponent * 1
+ rswitch * 1.0
+ sqoffset * 0.0
+ asymptote * 2.0
+ msoexponent * 1
+ masymptote * -0.1
+ mrswitch * 1.0
+ avexpo hbond 20
+end
+
+if ($Data.waterdock eq true) then
+ if (&iteration eq 0) then
+ if ($Data.solvate_method eq "restraints") then
+ evaluate ($nchain=0)
+ while ($nchain < $Data.ncomponents) loop nloop1
+ evaluate ($nchain = $nchain + 1)
+ evaluate ($watersegname_$nchain="WA" + encode($nchain))
+ noe class amwa end
+ for $atom_id in id ((resn WAT or resn HOH or resn TIP*) and name OH2 and segid $watersegname_$nchain and not store5) loop waterrestraint
+ noe
+ assi (segid $toppar.prot_segid_$nchain and (resn arg or resn glu or resn lys or resn asp or resn tyr) and ((id $atom_id) around $Data.water_restraint_cutoff))
+ (id $atom_id) $Data.water_restraint_cutoff $Data.water_restraint_cutoff 0.0
+ end
+ end loop waterrestraint
+ end loop nloop1
+ end if
+ end if
+end if
diff --git a/src/haddock/modules/rigidbody/cns/read_struc.cns b/src/haddock/modules/rigidbody/cns/read_struc.cns
new file mode 100644
index 000000000..ff089e913
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/read_struc.cns
@@ -0,0 +1,198 @@
+! read_struc.cns
+
+! create and set the dummy atoms if centroids are required in rigid body stage
+if ($Data.flags.centroids = true) then
+ if ($iteration = 0) then
+! @RUN:centroids_create.cns(ncomponents=$Data.ncomponents; Toppar=$Toppar;)
+ @RUN:centroids_create.cns
+ @RUN:centroids_initialize.cns
+ end if
+ if ($iteration = 1) then
+ if ($saprotocol.expand = true) then
+! @RUN:centroids_create.cns(ncomponents=$Data.ncomponents; Toppar=$Toppar;)
+ @RUN:centroids_create.cns
+ @RUN:centroids_initialize.cns
+ delete sele=(name MAP) end
+ end if
+ end if
+end if
+
+!for the rdc restraints:
+if ($Data.flags.sani = true) then
+ topology @@$top_axis end
+ parameter @@$par_axis end
+ structure @@$tensor_psf end
+end if
+eval ($xtensor = false)
+if ($Data.flags.xrdc = true) then
+ eval ($xtensor = true)
+end if
+if ($Data.flags.xpcs = true) then
+ eval ($xtensor = true)
+end if
+if ($xtensor = true) then
+ topology @@$top_axis end
+ parameter @@$par_axis end
+ structure @@$tensor_para_psf end
+end if
+if ($Data.flags.dani = true) then
+ topology @@$top_axis_dani end
+ parameter @@$par_axis end
+ structure @@$tensor_dani_psf end
+end if
+
+!read the parameter files:
+if ($toppar.par_nonbonded = "") then
+ evaluate ($toppar.par_nonbonded = "OPLSX")
+end if
+evaluate ($par_nonbonded = $toppar.par_nonbonded)
+
+! CG not supported yet
+!eval($nchain1= 1)
+!eval($coarse = false)
+!while ($nchain1 <= $data.ncomponents) loop cloop1
+! evaluate ($par_cg_$nchain1 = false)
+! evaluate ($parstatus_cg_$nchain1 = false)
+! if ($toppar.cg_$nchain1 = true) then
+! eval($coarse = true)
+! if ( $iteration < 2) then
+! evaluate ($par_nonbonded_$nchain1 = "RUN:toppar/" + $toppar.prot_cg_par_$nchain1)
+! else
+! evaluate ($par_nonbonded_$nchain1 = "RUN:toppar/" + $toppar.prot_par_$nchain1)
+! evaluate ($par_cg_$nchain1 = true)
+! evaluate ($par_cg_nonbonded_$nchain1 = "RUN:toppar/" + $toppar.prot_cg_par_$nchain1)
+! end if
+! else
+! evaluate ($par_nonbonded_$nchain1 = "RUN:toppar/" + $toppar.prot_par_$nchain1)
+! end if
+! eval($nchain1 = $nchain1 + 1)
+!end loop cloop1
+!
+!eval($nchain1= 0)
+!while ($nchain1 < $data.ncomponents) loop cloop1
+! eval($nchain1 = $nchain1 + 1)
+! eval($parstatus_$nchain1 = true)
+!end loop cloop1
+!
+!eval($nchain1= 1)
+!while ($nchain1 < $data.ncomponents) loop cloop2
+! eval($nchain2 = $nchain1 + 1)
+! while ($nchain2 <= $data.ncomponents) loop cloop3
+! if ($par_nonbonded_$nchain2 eq $par_nonbonded_$nchain1) then
+! eval($parstatus_$nchain2 = false)
+! end if
+! eval($nchain2 = $nchain2 + 1)
+! end loop cloop3
+! eval($nchain1 = $nchain1 + 1)
+!end loop cloop2
+!
+!parameter @@$par_nonbonded_1 end
+!eval($nchain1= 2)
+!while ($nchain1 <= $data.ncomponents) loop cloop1
+! if ($parstatus_$nchain1 = true) then
+! parameter @@$par_nonbonded_$nchain1 end
+! end if
+! eval($nchain1 = $nchain1 + 1)
+!end loop cloop1
+
+parameter
+ nbonds
+ nbxmod=5 atom cdie shift
+ cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25
+ wmin=0.5 tolerance 0.5
+ end
+end
+
+!if ($coarse eq true) then
+! eval($nchain1= 1)
+! while ($nchain1 < $data.ncomponents) loop cloop1
+! eval($nchain2 = $nchain1 + 1)
+! if ($par_cg_$nchain1 eq true) then
+! if ($nchain1 = 1) then
+! eval($parstatus_cg_$nchain1 = true)
+! end if
+! while ($nchain2 <= $data.ncomponents) loop cloop2
+! if ($par_cg_$nchain2 eq true) then
+! if ($par_cg_nonbonded_$nchain2 eq $par_cg_nonbonded_$nchain1) then
+! eval($parstatus_cg_$nchain2 = false)
+! end if
+! end if
+! eval($nchain2 = $nchain2 + 1)
+! end loop cloop2
+! else
+! eval($parstatus_cg_$nchain1 = false)
+! end if
+! eval($nchain1 = $nchain1 + 1)
+! end loop cloop1
+!
+! eval($nchain1= 1)
+! while ($nchain1 <= $data.ncomponents) loop cloop1
+! if ($parstatus_cg_$nchain1 = true) then
+! parameter @@$par_cg_nonbonded_$nchain1 end
+! end if
+! eval($nchain1 = $nchain1 + 1)
+! end loop cloop1
+!
+! if ( $iteration < 2) then
+! parameter
+! nbonds
+! nbxmod=5 atom cdie shift
+! cutnb=15.0 ctofnb=14.0 ctonnb=12.0 eps=1.0 e14fac=0.4 inhibit 0.25
+! wmin=0.5 tolerance 0.5
+! end
+! end
+! end if
+!end if
+
+!! this is required for protein-DNA complexes
+!! bur not needed if a DNA param file has already been defined
+!if ( &BLANK%nucl_parameter_infile = false ) then
+! eval($dnaparam = "RUN:toppar/" + &nucl_parameter_infile)
+! eval($read_dna_param = true)
+! eval($nchain1 = 1)
+! while ($nchain1 <= $data.ncomponents) loop cloop1
+! if ($par_nonbonded_$nchain1 = $dnaparam) then
+! eval($read_dna_param = false)
+! end if
+! eval($nchain1 = $nchain1 + 1)
+! end loop cloop1
+! if ($read_dna_param = true) then
+! param @@$dnaparam end
+! end if
+!end if
+!
+!! and the same for the CG version
+!if ($coarse eq true) then
+! if ( &BLANK%nucl_cgparameter_infile = false ) then
+! eval($dnacgparam = "RUN:toppar/" + &nucl_cgparameter_infile)
+! eval($read_dna_cgparam = true)
+! eval($nchain1 = 1)
+! while ($nchain1 <= $data.ncomponents) loop cloop1
+! if ($par_cg_nonbonded_$nchain1 = $dnacgparam) then
+! eval($read_dna_cgparam = false)
+! end if
+! eval($nchain1 = $nchain1 + 1)
+! end loop cloop1
+! if ($read_dna_cgparam = true) then
+! param @@$dnacgparam end
+! end if
+! end if
+!end if
+
+!parameter @@RUN:toppar/ion.param end
+!parameter @@RUN:toppar/ligand.param end
+!parameter @@RUN:toppar/fragment_probes.param end
+!parameter @@RUN:toppar/hemes-allhdg.param end
+!parameter @@RUN:toppar/water-allhdg5-4.param end
+!parameter @@RUN:toppar/shape.param end
+
+igroup
+ interaction (not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA))
+ (not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) weight * 1 end
+ interaction (resn ANI or resn DAN or resn XAN or resn DUM or resn DUM)
+ (resn ANI or resn DAN or resn XAN or resn DUM or resn DUM) weight * 1 vdw 0.0 elec 0.0 end
+ interaction (resn SHA) (not resn SHA) weight * 0 end
+
+end
+
+inline @RUN:charge-beads-interactions.cns
diff --git a/src/haddock/modules/rigidbody/cns/read_water1.cns b/src/haddock/modules/rigidbody/cns/read_water1.cns
new file mode 100644
index 000000000..1a6273953
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/read_water1.cns
@@ -0,0 +1,41 @@
+! read_water1.cns
+! Read water coordinates from solvated docking
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+
+evaluate ($nchain=0)
+while ($nchain < $data.ncomponents) loop nloop1
+ evaluate ($nchain = $nchain + 1)
+ evaluate ($watersegname_$nchain="WA" + encode($nchain))
+end loop nloop1
+
+
+if ($data.waterdock eq true) then
+ noe reset end
+ rest dihe reset end
+ evaluate($watercoorfile = $file - ".pdb" + "_water.pdbw")
+ fileexist $watercoorfile end
+ evaluate ($waterfileexist=$result)
+ if ($waterfileexist eq true) then
+ if ($iteration < 2) then
+ evaluate($sol_topology_infile="RUN:/toppar/water-allhdg5-4.top")
+ topology @@$sol_topology_infile end
+ end if
+ segment
+ chain
+ separate-by-segid = true
+ coor @@$watercoorfile
+ end
+ end
+ coor @@$watercoorfile
+ ident (store5) (not all)
+ end if
+
+end if
diff --git a/src/haddock/modules/rigidbody/cns/rigidbody.cns b/src/haddock/modules/rigidbody/cns/rigidbody.cns
new file mode 100644
index 000000000..1a0b8fa95
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/rigidbody.cns
@@ -0,0 +1,1739 @@
+! refine.inp
+! The core docking script of HADDOCK performing rigid-body docking
+! and semi-flexible refinement in torsion angle space
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+
+!@RUN:initialize.cns(iteration=$iteration;)
+!
+!@NEWIT:iteration.cns(iteration=$iteration;)
+!
+!@RUN:run.cns(
+!iteration =$iteration;
+!filenames =$filenames;
+!Data =$Data;
+!iterations=$iterations;
+!saprotocol=$saprotocol;
+!refine =$refine;
+!toppar =$toppar;
+!analysis =$analysis;)
+
+!evaluate ($log_level=quiet)
+!evaluate ($log_level=verbose)
+eval ($prot_segid_1="A")
+eval ($prot_segid_2="B")
+eval ($fix_origin_1=false)
+eval ($fix_origin_2=false)
+!eval ($toppar.shape_1=false)
+!eval ($toppar.shape_2=false)
+!eval ($toppar.dna_1=false)
+!eval ($toppar.dna_2=false)
+eval ($iteration = 0)
+
+noe
+ reset
+ nrestraints = 12000000 ! allocate space for NOEs
+ ceiling 1000
+end
+
+!==================================================================!
+
+
+evaluate ($saprotocol.crossdock=$crossdock)
+evaluate ($saprotocol.randorien=$randorien)
+evaluate ($saprotocol.rebuildcplx=$rebuildcplx)
+evaluate ($saprotocol.rigidmini=$rigidmini)
+evaluate ($saprotocol.rigidtrans=$rigidtrans)
+evaluate ($saprotocol.expand=$expand)
+evaluate ($saprotocol.expansion=$expansion)
+evaluate ($saprotocol.randangle=$randangle)
+
+if ($saprotocol.expand eq true) then
+ evaluate ($saprotocol.randorien = false)
+ evaluate ($saprotocol.rigidmini = false)
+end if
+
+evaluate ($saprotocol.ntrials=$ntrials)
+evaluate ($saprotocol.iniseed=$iniseed)
+evaluate ($saprotocol.tadhigh_t=$tadhigh_t)
+evaluate ($saprotocol.t1_init=$tadinit1_t)
+evaluate ($saprotocol.t2_init=$tadinit2_t)
+evaluate ($saprotocol.t3_init=$tadinit3_t)
+evaluate ($saprotocol.t1_final=$tadfinal1_t)
+evaluate ($saprotocol.t2_final=$tadfinal2_t)
+evaluate ($saprotocol.t3_final=$tadfinal3_t)
+evaluate ($saprotocol.inter_rigid=$inter_rigid)
+evaluate ($saprotocol.inter_init_rigid=$init_rigid)
+evaluate ($saprotocol.inter_fin_rigid=$fin_rigid)
+evaluate ($saprotocol.inter_init_cool2=$init_cool2)
+evaluate ($saprotocol.inter_fin_cool2=$fin_cool2)
+evaluate ($saprotocol.inter_init_cool3=$init_cool3)
+evaluate ($saprotocol.inter_fin_cool3=$fin_cool3)
+evaluate ($saprotocol.rotate180_it0=$rotate180_it0)
+evaluate ($saprotocol.rotate180_it1=$rotate180_it1)
+evaluate ($saprotocol.tempstep=50)
+evaluate ($saprotocol.timestep=$timestep)
+evaluate ($saprotocol.tadfactor=$tadfactor)
+evaluate ($saprotocol.emstepstrans=$emstepstrans)
+evaluate ($saprotocol.initiosteps=$initiosteps)
+evaluate ($saprotocol.cool1_steps=$cool1_steps)
+evaluate ($saprotocol.cool2_steps=$cool2_steps)
+evaluate ($saprotocol.cool3_steps=$cool3_steps)
+evaluate ($saprotocol.fbeta=100)
+evaluate ($saprotocol.mass=100)
+evaluate ($fileroot="")
+evaluate ($filenames.fileroot=$fileroot)
+!evaluate ($filenames.template=$fileroot + "_1.pdb")
+
+evaluate ($iterations.ini_count =1)
+evaluate ($iterations.w_vdw =$w_vdw_$iteration)
+evaluate ($iterations.w_elec =$w_elec_$iteration)
+evaluate ($iterations.w_dist =$w_dist_$iteration)
+evaluate ($iterations.w_rg =$w_rg_$iteration)
+evaluate ($iterations.w_sani =$w_sani_$iteration)
+evaluate ($iterations.w_xrdc =$w_xrdc_$iteration)
+evaluate ($iterations.w_xpcs =$w_xpcs_$iteration)
+evaluate ($iterations.w_dani =$w_dani_$iteration)
+evaluate ($iterations.w_vean =$w_vean_$iteration)
+evaluate ($iterations.w_cdih =$w_cdih_$iteration)
+evaluate ($iterations.w_sym =$w_sym_$iteration)
+evaluate ($iterations.w_zres =$w_zres_$iteration)
+evaluate ($iterations.w_bsa =$w_bsa_$iteration)
+evaluate ($iterations.w_deint =$w_deint_$iteration)
+evaluate ($iterations.w_desolv =$w_desolv_$iteration)
+evaluate ($iterations.anastruc =$anastruc_$iteration)
+evaluate ($iterations.w_lcc =$w_lcc_$iteration)
+
+
+evaluate ($data.ncomponents=$ncomponents)
+!
+evaluate ($nmol=1)
+while ($nmol <= $data.ncomponents) loop mol
+!
+! !aa topology, linkage and parameters files
+! evaluate ($toppar.prot_top_$nmol=$prot_top_mol$nmol )
+! evaluate ($toppar.prot_link_$nmol=$prot_link_mol$nmol )
+! evaluate ($toppar.prot_par_$nmol=$prot_par_mol$nmol )
+!
+! !coarse grained topology, linkage and parameters files
+! evaluate ($toppar.prot_cg_top_$nmol=$prot_cg_top_mol$nmol )
+! evaluate ($toppar.prot_cg_link_$nmol=$prot_cg_link_mol$nmol )
+! evaluate ($toppar.prot_cg_par_$nmol=$prot_cg_par_mol$nmol )
+!
+! !molecule related (coordinate files, rootname, fix, type, coarse grained, segid)
+! evaluate ($toppar.prot_coor_$nmol=$prot_coor_mol$nmol)
+! evaluate ($toppar.prot_root_$nmol=$prot_root_mol$nmol)
+ !evaluate ($toppar.fix_origin_$nmol=$fix_origin_mol$nmol)
+ evaluate ($toppar.fix_origin_$nmol=false)
+ !evaluate ($toppar.dna_$nmol=$dna_mol$nmol)
+ !evaluate ($toppar.cyclicpept_$nmol = $cyclicpept_mol$nmol)
+ !evaluate ($toppar.shape_$nmol = $shape_mol$nmol)
+ !evaluate ($toppar.cg_$nmol = $cg_mol$nmol)
+ evaluate ($toppar.prot_segid_$nmol = $prot_segid_$nmol)
+
+ !semi flexible segments
+ evaluate ($toppar.nseg_$nmol = $nseg_$nmol)
+ evaluate ($nseg = 1)
+ while ($nseg <=$toppar.nseg_$nmol) loop seg
+ evaluate ($toppar.start_seg_$nmol_$nseg = $start_seg_$nmol_$nseg)
+ evaluate ($toppar.end_seg_$nmol_$nseg = $end_seg_$nmol_$nseg)
+ evaluate ($nseg = $nseg + 1)
+ end loop seg
+
+ !fully flexible segments
+ evaluate ($toppar.nfle_$nmol = $nfle_$nmol)
+ evaluate ($nfle = 1)
+ while ($nfle <=$toppar.nfle_$nmol) loop fle
+ evaluate ($toppar.start_fle_$nmol_$nfle = $start_fle_$nmol_$nfle)
+ evaluate ($toppar.end_fle_$nmol_$nfle = $end_fle_$nmol_$nfle)
+ evaluate ($nfle = $nfle + 1)
+ end loop fle
+!
+! !histidine patches
+ evaluate ($toppar.autohis = $autohis)
+! evaluate ($toppar.nhisd_$nmol = $numhisd_$nmol)
+! evaluate ($ncc=1)
+! while ($ncc <=$toppar.nhisd_$nmol) loop hisd
+! evaluate ($toppar.hisd_resid_$nmol_$ncc = $hisd_$nmol_$ncc)
+! evaluate ($ncc = $ncc + 1)
+! end loop hisd
+!
+! evaluate ($toppar.nhise_$nmol = $numhise_$nmol)
+! evaluate ($ncc=1)
+! while ($ncc <=$toppar.nhise_$nmol) loop hisd
+! evaluate ($toppar.hise_resid_$nmol_$ncc = $hise_$nmol_$ncc)
+! evaluate ($ncc = $ncc + 1)
+! end loop hisd
+!
+ evaluate ($nmol = $nmol + 1)
+end loop mol
+
+! non-bonded parameter set to use
+evaluate ($toppar.par_nonbonded = $par_nonbonded)
+
+! z-restraining
+evaluate ($Data.flags.zres = $zres_on)
+evaluate ($data.numzres = $numzres)
+evaluate ($ncc=1)
+while ($ncc <= $numzres) loop zres
+ evaluate ($toppar.zres_sta_$ncc = $zres_sta_$ncc)
+ evaluate ($toppar.zres_end_$ncc = $zres_end_$ncc)
+ evaluate ($toppar.zres_seg_$ncc = $zres_seg_$ncc)
+ evaluate ($toppar.zres_type_$ncc = $zres_type_$ncc)
+ evaluate ($ncc = $ncc + 1)
+end loop zres
+
+! NCS restraints
+evaluate ($data.kncs = $kncs)
+evaluate ($Data.flags.ncs = $ncs_on)
+evaluate ($data.numncs = $numncs)
+evaluate ($ncc=1)
+while ($ncc <= $numncs) loop ncs
+ evaluate ($toppar.ncs_sta1_$ncc = $ncs_sta1_$ncc)
+ evaluate ($toppar.ncs_end1_$ncc = $ncs_end1_$ncc)
+ evaluate ($toppar.ncs_seg1_$ncc = $ncs_seg1_$ncc)
+ evaluate ($toppar.ncs_sta2_$ncc = $ncs_sta2_$ncc)
+ evaluate ($toppar.ncs_end2_$ncc = $ncs_end2_$ncc)
+ evaluate ($toppar.ncs_seg2_$ncc = $ncs_seg2_$ncc)
+ evaluate ($ncc = $ncc + 1)
+end loop ncs
+
+! Symmetry restraints
+evaluate ($data.ksym = $ksym)
+evaluate ($Data.flags.sym = $sym_on)
+evaluate ($data.numc2sym = $numc2sym)
+evaluate ($nsym=1)
+while ($nsym <= $numc2sym) loop sym
+ evaluate ($toppar.c2sym_sta1_$nsym = $c2sym_sta1_$nsym)
+ evaluate ($toppar.c2sym_end1_$nsym = $c2sym_end1_$nsym)
+ evaluate ($toppar.c2sym_seg1_$nsym = $c2sym_seg1_$nsym)
+ evaluate ($toppar.c2sym_sta2_$nsym = $c2sym_sta2_$nsym)
+ evaluate ($toppar.c2sym_end2_$nsym = $c2sym_end2_$nsym)
+ evaluate ($toppar.c2sym_seg2_$nsym = $c2sym_seg2_$nsym)
+ evaluate ($nsym = $nsym + 1)
+end loop sym
+
+evaluate ($data.numc3sym = $numc3sym)
+evaluate ($nsym=1)
+while ($nsym <= $numc3sym) loop sym
+ evaluate ($toppar.c3sym_sta1_$nsym = $c3sym_sta1_$nsym)
+ evaluate ($toppar.c3sym_end1_$nsym = $c3sym_end1_$nsym)
+ evaluate ($toppar.c3sym_seg1_$nsym = $c3sym_seg1_$nsym)
+ evaluate ($toppar.c3sym_sta2_$nsym = $c3sym_sta2_$nsym)
+ evaluate ($toppar.c3sym_end2_$nsym = $c3sym_end2_$nsym)
+ evaluate ($toppar.c3sym_seg2_$nsym = $c3sym_seg2_$nsym)
+ evaluate ($toppar.c3sym_sta3_$nsym = $c3sym_sta3_$nsym)
+ evaluate ($toppar.c3sym_end3_$nsym = $c3sym_end3_$nsym)
+ evaluate ($toppar.c3sym_seg3_$nsym = $c3sym_seg3_$nsym)
+ evaluate ($nsym = $nsym + 1)
+end loop sym
+
+evaluate ($data.nums3sym= $nums3sym)
+evaluate ($nsym=1)
+while ($nsym <= $nums3sym) loop sym
+ evaluate ($toppar.s3sym_sta1_$nsym = $s3sym_sta1_$nsym)
+ evaluate ($toppar.s3sym_end1_$nsym = $s3sym_end1_$nsym)
+ evaluate ($toppar.s3sym_seg1_$nsym = $s3sym_seg1_$nsym)
+ evaluate ($toppar.s3sym_sta2_$nsym = $s3sym_sta2_$nsym)
+ evaluate ($toppar.s3sym_end2_$nsym = $s3sym_end2_$nsym)
+ evaluate ($toppar.s3sym_seg2_$nsym = $s3sym_seg2_$nsym)
+ evaluate ($toppar.s3sym_sta3_$nsym = $s3sym_sta3_$nsym)
+ evaluate ($toppar.s3sym_end3_$nsym = $s3sym_end3_$nsym)
+ evaluate ($toppar.s3sym_seg3_$nsym = $s3sym_seg3_$nsym)
+ evaluate ($nsym = $nsym + 1)
+end loop sym
+
+evaluate ($data.numc4sym = $numc4sym)
+evaluate ($nsym=1)
+while ($nsym <= $numc4sym) loop sym
+ evaluate ($toppar.c4sym_sta1_$nsym = $c4sym_sta1_$nsym)
+ evaluate ($toppar.c4sym_end1_$nsym = $c4sym_end1_$nsym)
+ evaluate ($toppar.c4sym_seg1_$nsym = $c4sym_seg1_$nsym)
+ evaluate ($toppar.c4sym_sta2_$nsym = $c4sym_sta2_$nsym)
+ evaluate ($toppar.c4sym_end2_$nsym = $c4sym_end2_$nsym)
+ evaluate ($toppar.c4sym_seg2_$nsym = $c4sym_seg2_$nsym)
+ evaluate ($toppar.c4sym_sta3_$nsym = $c4sym_sta3_$nsym)
+ evaluate ($toppar.c4sym_end3_$nsym = $c4sym_end3_$nsym)
+ evaluate ($toppar.c4sym_seg3_$nsym = $c4sym_seg3_$nsym)
+ evaluate ($toppar.c4sym_sta4_$nsym = $c4sym_sta4_$nsym)
+ evaluate ($toppar.c4sym_end4_$nsym = $c4sym_end4_$nsym)
+ evaluate ($toppar.c4sym_seg4_$nsym = $c4sym_seg4_$nsym)
+ evaluate ($nsym = $nsym + 1)
+end loop sym
+
+evaluate ($data.numc5sym=$numc5sym)
+evaluate ($nsym=1)
+while ($nsym <= $numc5sym) loop sym
+ evaluate ($toppar.c5sym_sta1_$nsym = $c5sym_sta1_$nsym)
+ evaluate ($toppar.c5sym_end1_$nsym = $c5sym_end1_$nsym)
+ evaluate ($toppar.c5sym_seg1_$nsym = $c5sym_seg1_$nsym)
+ evaluate ($toppar.c5sym_sta2_$nsym = $c5sym_sta2_$nsym)
+ evaluate ($toppar.c5sym_end2_$nsym = $c5sym_end2_$nsym)
+ evaluate ($toppar.c5sym_seg2_$nsym = $c5sym_seg2_$nsym)
+ evaluate ($toppar.c5sym_sta3_$nsym = $c5sym_sta3_$nsym)
+ evaluate ($toppar.c5sym_end3_$nsym = $c5sym_end3_$nsym)
+ evaluate ($toppar.c5sym_seg3_$nsym = $c5sym_seg3_$nsym)
+ evaluate ($toppar.c5sym_sta4_$nsym = $c5sym_sta4_$nsym)
+ evaluate ($toppar.c5sym_end4_$nsym = $c5sym_end4_$nsym)
+ evaluate ($toppar.c5sym_seg4_$nsym = $c5sym_seg4_$nsym)
+ evaluate ($toppar.c5sym_sta5_$nsym = $c5sym_sta5_$nsym)
+ evaluate ($toppar.c5sym_end5_$nsym = $c5sym_end5_$nsym)
+ evaluate ($toppar.c5sym_seg5_$nsym = $c5sym_seg5_$nsym)
+ evaluate ($nsym = $nsym + 1)
+end loop sym
+
+
+evaluate ($data.numc6sym=$numc6sym)
+evaluate ($nsym=1)
+while ($nsym <= $numc6sym) loop sym
+ evaluate ($toppar.c6sym_sta1_$nsym = $c6sym_sta1_$nsym)
+ evaluate ($toppar.c6sym_end1_$nsym = $c6sym_end1_$nsym)
+ evaluate ($toppar.c6sym_seg1_$nsym = $c6sym_seg1_$nsym)
+ evaluate ($toppar.c6sym_sta2_$nsym = $c6sym_sta2_$nsym)
+ evaluate ($toppar.c6sym_end2_$nsym = $c6sym_end2_$nsym)
+ evaluate ($toppar.c6sym_seg2_$nsym = $c6sym_seg2_$nsym)
+ evaluate ($toppar.c6sym_sta3_$nsym = $c6sym_sta3_$nsym)
+ evaluate ($toppar.c6sym_end3_$nsym = $c6sym_end3_$nsym)
+ evaluate ($toppar.c6sym_seg3_$nsym = $c6sym_seg3_$nsym)
+ evaluate ($toppar.c6sym_sta4_$nsym = $c6sym_sta4_$nsym)
+ evaluate ($toppar.c6sym_end4_$nsym = $c6sym_end4_$nsym)
+ evaluate ($toppar.c6sym_seg4_$nsym = $c6sym_seg4_$nsym)
+ evaluate ($toppar.c6sym_sta5_$nsym = $c6sym_sta5_$nsym)
+ evaluate ($toppar.c6sym_end5_$nsym = $c6sym_end5_$nsym)
+ evaluate ($toppar.c6sym_seg5_$nsym = $c6sym_seg5_$nsym)
+ evaluate ($toppar.c6sym_sta6_$nsym = $c6sym_sta6_$nsym)
+ evaluate ($toppar.c6sym_end6_$nsym = $c6sym_end6_$nsym)
+ evaluate ($toppar.c6sym_seg6_$nsym = $c6sym_seg6_$nsym)
+ evaluate ($nsym = $nsym + 1)
+end loop sym
+
+if ( data.numc2sym eq 6) then
+ evaluate ($saprotocol.rotate180_it0 = false)
+ evaluate ($saprotocol.rotate180_it1 = false)
+end if
+if ( data.numc3sym ne 0) then
+ evaluate ($saprotocol.rotate180_it0 = false)
+ evaluate ($saprotocol.rotate180_it1 = false)
+end if
+if ( data.numc4sym ne 0) then
+ evaluate ($saprotocol.rotate180_it0 = false)
+ evaluate ($saprotocol.rotate180_it1 = false)
+end if
+if ( data.numc5sym ne 0) then
+ evaluate ($saprotocol.rotate180_it0 = false)
+ evaluate ($saprotocol.rotate180_it1 = false)
+end if
+if ( data.numc6sym ne 0) then
+ evaluate ($saprotocol.rotate180_it0 = false)
+ evaluate ($saprotocol.rotate180_it1 = false)
+end if
+
+
+!Dihedrals, DNA and distance restraints
+evaluate ($Data.dnarest =$dnarest_on)
+evaluate ($Data.flags.cdih =$dihedrals_on)
+evaluate ($Data.cdih.on =$dihedrals_on)
+evaluate ($Data.ssdihed =$ssdihed)
+evaluate ($Data.error_dih =$error_dih)
+evaluate ($data.dihedrals.on=$dihedrals_on)
+evaluate ($data.dihedrals_hot=$dihedrals_hot)
+evaluate ($data.dihedrals_cool1=$dihedrals_cool1)
+evaluate ($data.dihedrals_cool2=$dihedrals_cool2)
+evaluate ($data.dihedrals_cool3=$dihedrals_cool3)
+evaluate ($data.hbonds_on=$hbonds_on)
+
+! RDC restraints
+evaluate ($Data.flags.vean = false)
+evaluate ($Data.flags.xrdc = false)
+evaluate ($Data.flags.sani = false)
+evaluate ($data.numrdc=$numrdc)
+evaluate ($ncc=1)
+while ($ncc <=$data.numrdc) loop rdc
+ if ($rdc_choice_$ncc = "VANGLE") then
+ evaluate ($Data.flags.vean = true)
+ end if
+ if ($rdc_choice_$ncc = "SANI") then
+ evaluate ($Data.flags.sani = true)
+ end if
+ if ($rdc_choice_$ncc = "XRDC") then
+ evaluate ($Data.flags.xrdc = true)
+ end if
+ evaluate ($data.rdc_choice_$ncc=$rdc_choice_$ncc)
+ evaluate ($data.rdc_firstIt_$ncc=$rdc_firstIt_$ncc)
+ evaluate ($data.rdc_lastIt_$ncc=$rdc_lastIt_$ncc)
+ evaluate ($data.rdc_hot_$ncc=$rdc_hot_$ncc)
+ evaluate ($data.rdc_cool1_$ncc=$rdc_cool1_$ncc)
+ evaluate ($data.rdc_cool2_$ncc=$rdc_cool2_$ncc)
+ evaluate ($data.rdc_cool3_$ncc=$rdc_cool3_$ncc)
+ evaluate ($data.rdc_r_$ncc=$rdc_r_$ncc)
+ evaluate ($data.rdc_d_$ncc=$rdc_d_$ncc)
+ evaluate ($data.ini_bor_hot_$ncc=$ini_bor_hot_$ncc)
+ evaluate ($data.ini_bor_cool1_$ncc=$ini_bor_cool1_$ncc)
+ evaluate ($data.ini_bor_cool2_$ncc=$ini_bor_cool2_$ncc)
+ evaluate ($data.ini_bor_cool3_$ncc=$ini_bor_cool3_$ncc)
+ evaluate ($data.ini_cen_hot_$ncc=$ini_cen_hot_$ncc)
+ evaluate ($data.ini_cen_cool1_$ncc=$ini_cen_cool1_$ncc)
+ evaluate ($data.ini_cen_cool2_$ncc=$ini_cen_cool2_$ncc)
+ evaluate ($data.ini_cen_cool3_$ncc=$ini_cen_cool3_$ncc)
+ evaluate ($data.fin_bor_hot_$ncc=$fin_bor_hot_$ncc)
+ evaluate ($data.fin_bor_cool1_$ncc=$fin_bor_cool1_$ncc)
+ evaluate ($data.fin_bor_cool2_$ncc=$fin_bor_cool2_$ncc)
+ evaluate ($data.fin_bor_cool3_$ncc=$fin_bor_cool3_$ncc)
+ evaluate ($data.fin_cen_hot_$ncc=$fin_cen_hot_$ncc)
+ evaluate ($data.fin_cen_cool1_$ncc=$fin_cen_cool1_$ncc)
+ evaluate ($data.fin_cen_cool2_$ncc=$fin_cen_cool2_$ncc)
+ evaluate ($data.fin_cen_cool3_$ncc=$fin_cen_cool3_$ncc)
+ evaluate ($ncc=$ncc+1)
+end loop rdc
+
+! PCS restraints
+evaluate ($Data.flags.xpcs = false)
+evaluate ($data.numpcs=$numpcs)
+evaluate ($ncc=1)
+while ($ncc <=$numpcs) loop pcs
+ if ($pcs_choice_$ncc = "XPCS") then
+ evaluate ($Data.flags.xpcs = true)
+ end if
+ evaluate ($data.pcs_choice_$ncc=$pcs_choice_$ncc)
+ evaluate ($data.pcs_firstIt_$ncc=$pcs_firstIt_$ncc)
+ evaluate ($data.pcs_lastIt_$ncc=$pcs_lastIt_$ncc)
+ evaluate ($data.pcs_hot_$ncc=$pcs_hot_$ncc)
+ evaluate ($data.pcs_cool1_$ncc=$pcs_cool1_$ncc)
+ evaluate ($data.pcs_cool2_$ncc=$pcs_cool2_$ncc)
+ evaluate ($data.pcs_cool3_$ncc=$pcs_cool3_$ncc)
+ evaluate ($data.pcs_r_$ncc=$pcs_r_$ncc)
+ evaluate ($data.pcs_d_$ncc=$pcs_d_$ncc)
+ evaluate ($ncc=$ncc+1)
+end loop pcs
+
+! DANI restraints
+evaluate ($Data.flags.dani = false)
+evaluate ($data.numdani=$numdani)
+evaluate ($ncc=1)
+while ($ncc <=$numdani) loop dani
+ if ($dan_choice_$ncc = "DANI") then
+ evaluate ($Data.flags.dani = true)
+ end if
+ evaluate ($data.dan_choice_$ncc=$dan_choice_$ncc)
+ evaluate ($data.dan_firstIt_$ncc=$dan_firstIt_$ncc)
+ evaluate ($data.dan_lastIt_$ncc=$dan_lastIt_$ncc)
+ evaluate ($data.dan_hot_$ncc=$dan_hot_$ncc)
+ evaluate ($data.dan_cool1_$ncc=$dan_cool1_$ncc)
+ evaluate ($data.dan_cool2_$ncc=$dan_cool2_$ncc)
+ evaluate ($data.dan_cool3_$ncc=$dan_cool3_$ncc)
+ evaluate ($data.dan_tc_$ncc=$dan_tc_$ncc)
+ evaluate ($data.dan_anis_$ncc=$dan_anis_$ncc)
+ evaluate ($data.dan_r_$ncc=$dan_r_$ncc)
+ evaluate ($data.dan_wh_$ncc=$dan_wh_$ncc)
+ evaluate ($data.dan_wn_$ncc=$dan_wn_$ncc)
+ evaluate ($ncc=$ncc+1)
+end loop dani
+
+! planarity restraints
+evaluate ($Data.flags.plan = false)
+
+! distance restraints
+evaluate ($Data.flags.noe = true)
+evaluate ($data.scaling=$air_scaling)
+evaluate ($data.totnoe_unamb=$tot_unamb)
+evaluate ($data.unamb_firstit=$unamb_firstit)
+evaluate ($data.unamb_lastit=$unamb_lastit)
+evaluate ($data.unamb_hot=$unamb_hot)
+evaluate ($data.unamb_cool1=$unamb_cool1)
+evaluate ($data.unamb_cool2=$unamb_cool2)
+evaluate ($data.unamb_cool3=$unamb_cool3)
+evaluate ($data.noecv=$noecv)
+evaluate ($data.ncvpart=$ncvpart)
+
+evaluate ($data.totnoe_amb=$tot_amb)
+evaluate ($data.amb_firstit=$amb_firstit)
+evaluate ($data.amb_lastit=$amb_lastit)
+evaluate ($data.amb_hot=$amb_hot)
+evaluate ($data.amb_cool1=$amb_cool1)
+evaluate ($data.amb_cool2=$amb_cool2)
+evaluate ($data.amb_cool3=$amb_cool3)
+
+evaluate ($data.hbond_firstit=$hbond_firstit)
+evaluate ($data.hbond_lastit=$hbond_lastit)
+evaluate ($data.hbond_hot=$hbond_hot)
+evaluate ($data.hbond_cool1=$hbond_cool1)
+evaluate ($data.hbond_cool2=$hbond_cool2)
+evaluate ($data.hbond_cool3=$hbond_cool3)
+
+evaluate ($data.mrswi_hot=$mrswi_hot)
+evaluate ($data.mrswi_cool1=$mrswi_cool1)
+evaluate ($data.mrswi_cool2=$mrswi_cool2)
+evaluate ($data.mrswi_cool3=$mrswi_cool3)
+
+evaluate ($data.rswi_hot=$rswi_hot)
+evaluate ($data.rswi_cool1=$rswi_cool1)
+evaluate ($data.rswi_cool2=$rswi_cool2)
+evaluate ($data.rswi_cool3=$rswi_cool3)
+
+evaluate ($data.masy_hot=$masy_hot)
+evaluate ($data.masy_cool1=$masy_cool1)
+evaluate ($data.masy_cool2=$masy_cool2)
+evaluate ($data.masy_cool3=$masy_cool3)
+
+evaluate ($data.asy_hot=$asy_hot)
+evaluate ($data.asy_cool1=$asy_cool1)
+evaluate ($data.asy_cool2=$asy_cool2)
+evaluate ($data.asy_cool3=$asy_cool3)
+
+evaluate ($data.ranair=$ranair)
+if ($data.ranair eq true) then
+ evaluate ($data.noecv = false)
+end if
+evaluate ($data.cmrest=$cmrest)
+evaluate ($data.cmtight=$cmtight)
+evaluate ($data.kcont=$kcont)
+evaluate ($data.surfrest=$surfrest)
+evaluate ($data.ksurf=$ksurf)
+
+
+! radius of gydration restraints
+evaluate ($data.flags.rg=$rgrest)
+evaluate ($data.rgtarg=$rgtarg)
+evaluate ($data.krg_hot=$krg_hot)
+evaluate ($data.krg_cool1=$krg_cool1)
+evaluate ($data.krg_cool2=$krg_cool2)
+evaluate ($data.krg_cool3=$krg_cool3)
+evaluate ($data.rgsele=$rgsele)
+
+evaluate ($data.kzres=$kzres)
+evaluate ($data.zresmax=$zresmax)
+evaluate ($data.zresmin=$zresmin)
+
+! keep or delete non-polar hydrogens
+evaluate ($toppar.delenph=$delenph)
+
+
+!Electrostatics:
+evaluate ($Data.flags.dihed =$dihedflag)
+evaluate ($Data.flags.elec0 =$elecflag_0)
+evaluate ($Data.flags.elec1 =$elecflag_1)
+evaluate ($Data.epsilon0 =$epsilon_0)
+evaluate ($Data.epsilon1 =$epsilon_1)
+evaluate ($Data.dielec0 =$dielec_0)
+evaluate ($Data.dielec1 =$dielec_1)
+
+
+!Interaction matrix:
+evaluate ($nmol1=1)
+while ($nmol1 <=$data.ncomponents) loop mol1
+ evaluate ($nmol2=$nmol1 + 1)
+ evaluate ($toppar.int_$nmol1_$nmol1 =int_$nmol1_$nmol1)
+ while ($nmol2 <=$data.ncomponents) loop mol2
+ evaluate ($toppar.int_$nmol1_$nmol2 =$int_$nmol1_$nmol2)
+ evaluate ($toppar.int_$nmol2_$nmol1 =$int_$nmol1_$nmol2)
+ evaluate ($nmol2=$nmol2 + 1)
+ end loop mol2
+ evaluate ($nmol1 = $nmol1 + 1)
+end loop mol1
+
+!intermolecular contacts analysis
+evaluate ($data.hb_dist=$dist_hb)
+evaluate ($data.nb_dist=$dist_nb)
+
+
+!water refinement
+evaluate ($refine.firstwater=$firstwater)
+evaluate ($refine.solvshell=$solvshell)
+evaluate ($refine.keepwater=$keepwater)
+!evaluate ($refine.waterrefine=$min($structures_1,waterrefine))
+evaluate ($refine.solvent=$solvent)
+evaluate ($refine.heatsteps=$waterheatsteps)
+evaluate ($refine.steps=$watersteps)
+evaluate ($refine.coolsteps=$watercoolsteps)
+
+
+!for the non-bonded parameters (the section was taken out of
+!parallhdg5.0.pro and parallhdg5.1.pro, so be careful!):
+if ($toppar.par_nonbonded eq "PROLSQ") then
+ evaluate ($toppar.repel_radius = 1.0)
+ evaluate ($toppar.repel_rcons = 20)
+ evaluate ($toppar.repel_rexpo = 4)
+ evaluate ($toppar.repel_irexp = 1)
+elseif ($toppar.par_nonbonded eq "PARMALLH6") then
+ evaluate ($toppar.repel_radius = 0.8)
+ evaluate ($toppar.repel_rcons = 5.0)
+ evaluate ($toppar.repel_rexpo = 2)
+ evaluate ($toppar.repel_irexp = 2)
+elseif ($toppar.par_nonbonded eq "OPLSX") then
+ evaluate ($toppar.repel_radius = 0.0)
+else {...now the standard PARALLHDG parameters}
+ evaluate ($toppar.repel_radius = 0.78)
+ evaluate ($toppar.repel_rcons = 5.0)
+ evaluate ($toppar.repel_rexpo = 2)
+ evaluate ($toppar.repel_irexp = 2)
+end if
+
+! Water in rigid body docking
+evaluate ($data.waterdock=$waterdock)
+evaluate ($data.db_method=$db_method)
+evaluate ($data.water_tokeep=$water_tokeep)
+evaluate ($data.dnap_water_tokeep=$dnap_water_tokeep)
+evaluate ($data.water_randfrac=$water_randfrac)
+evaluate ($data.solvate_method=$solvate_method)
+evaluate ($data.water_surfcutoff=$water_surfcutoff)
+evaluate ($data.water_analysis=$water_analysis)
+evaluate ($data.transwater=$transwater)
+evaluate ($data.water_restraint_initial=$water_restraint_initial)
+evaluate ($data.water_restraint_cutoff=$water_restraint_cutoff)
+evaluate ($data.water_restraint_scale=$water_restraint_scale)
+evaluate ($data.waterensemble=$waterensemble)
+
+if ($data.waterdock eq true) then
+ evaluate ($saprotocol.rotate180_it0 = false)
+ evaluate ($saprotocol.rotate180_it1 = false)
+ evaluate ($SaProtocol.initiosteps = 0)
+ evaluate ($SaProtocol.cool1_steps = 0)
+ evaluate ($refine.keepwater = true)
+ display SOLVATED DOCKING TURNED ON: initiosteps and cool1_steps set to 0, rotate180 set to false
+end if
+
+! Centroid parameters
+evaluate ($data.flags.centroids =$centroid_rest)
+evaluate ($data.centroids.kscale =$centroid_kscale)
+evaluate ($nchain = 0)
+while ($nchain < $data.ncomponents) loop nloop1
+ evaluate ($nchain = $nchain + 1)
+ evaluate ($data.centroids.xcom_$nchain =$xcom_$nchain)
+ evaluate ($data.centroids.ycom_$nchain =$ycom_$nchain)
+ evaluate ($data.centroids.zcom_$nchain =$zcom_$nchain)
+ evaluate ($data.centroids.ambi_$nchain =$ambi_$nchain)
+end loop nloop1
+
+if ($saprotocol.expand eq true) then
+ evaluate ($data.flags.centroids = true)
+end if
+
+! Cryo-EM parameters
+evaluate ($data.flags.em =$em_rest)
+evaluate ($data.em.kscale =$em_kscale)
+evaluate ($data.em.it0 =$em_it0)
+evaluate ($data.em.it1 =$em_it1)
+evaluate ($data.em.itw =$em_itw)
+evaluate ($data.em.resolution =$em_resolution)
+evaluate ($data.em.nx =$nx)
+evaluate ($data.em.ny =$ny)
+evaluate ($data.em.nz =$nz)
+evaluate ($data.em.xlength =$xlength)
+evaluate ($data.em.ylength =$ylength)
+evaluate ($data.em.zlength =$zlength)
+
+! Restraints
+evaluate ($npart = $ncvpart)
+
+!==================================================================!
+
+if ( $log_level = "verbose" ) then
+ set message=normal echo=on end
+else
+ set message=off echo=off end
+end if
+
+noe
+ averaging * sum
+ potential * soft
+ scale * 1.0
+ sqconstant * 1.0
+ sqexponent * 2
+ soexponent * 1
+ rswitch * 1.0
+ sqoffset * 0.0
+ asymptote * 2.0
+ msoexponent * 1
+ masymptote * -0.1
+ mrswitch * 1.0
+ avexpo hbond 20
+end
+
+!fileexist $errfile end
+! if ($result eq false) then
+!
+!fileexist $ambig_fname end
+!if ($result eq true) then
+! noe class ambi @@$ambig_fname end
+!end if
+!
+!fileexist $unambig_fname end
+!if ($result eq true) then
+! noe class dist @@$unambig_fname end
+!end if
+
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!The next line will be changed automatically from python:
+evaluate ($whichMD="torsion")
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!The next line will be changed automatically from python:
+evaluate ($count = 1)
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+!The next line will be changed automatically from python:
+evaluate ($file = "")
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+!reads in structure, coordinates and parameter files
+
+@RUN:read_struc.cns
+
+flag include bond angle impr vdw end
+
+if ($Data.flags.dihed eq true) then
+ flag include dihed end
+end if
+
+do (fbeta=$Saprotocol.fbeta) (all)
+do (mass=$Saprotocol.mass) (all)
+do (mass=1000) (resn ani)
+do (mass=1000) (resn xan)
+do (mass=1000) (resn dan)
+
+!evaluate ($end_count = $iterations.ini_count + $iterations.structures - 1)
+!evaluate ($end_count = $iterations.ini_count + $structures_0)
+
+! What is the purpose of this?
+!if ($Data.noecv eq true) then
+! evaluate ($npart = 1 + mod($count,$Data.ncvpart))
+! evaluate ($fileseed="NEWIT:" + $Filenames.fileroot + "_" + encode($count) + ".seed")
+! evaluate ($fileseed="NEWIT:complex" + "_" + encode($count) + ".seed")
+
+! evaluate ($seed = max($iteration,1)*$count*$Saprotocol.iniseed)
+evaluate ($fileseed=$output_pdb_filename - ".pdb" + ".seed")
+set display=$fileseed end
+display module(seed;npart)
+display define (
+display currentseed = $seed;
+display currentpart = $npart;
+display )
+display evaluate (&seed=currentseed)
+display evaluate (&npart=currentpart)
+close $fileseed end
+
+!else
+! evaluate ($seed = max($iteration,1)*$count*$Saprotocol.iniseed)
+!end if
+
+!display $seed
+set seed $seed end
+
+!coor init end
+!coor @@$file
+
+! reinitialize the DUM residue
+if ($Data.flags.centroids = true) then
+ if ($iteration = 0) then
+ @RUN:centroids_initialize.cns
+ end if
+end if
+
+{* Find CoM of protein *}
+show ave (x) (name CA or name BB or name C1')
+evaluate ($xcent=$result)
+show ave (y) (name CA or name BB or name C1')
+evaluate ($ycent=$result)
+show ave (z) (name CA or name BB or name C1')
+evaluate ($zcent=$result)
+
+coor select (not known and resn ani) end
+if ($select gt 0) then
+ coor @@$tensor_pdb
+
+ {* Find CoM of protein and move tensor 100 A away *}
+ show ave (x) (name CA or name BB or name C1')
+ evaluate ($xcent=$result)
+ show ave (y) (name CA or name BB or name C1')
+ evaluate ($ycent=$result)
+ show ave (z) (name CA or name BB or name C1')
+ evaluate ($zcent=$result)
+ do (x=x+$xcent+100) (resn ANI)
+ do (y=y+$ycent+100) (resn ANI)
+ do (z=z+$zcent+100) (resn ANI)
+ evaluate ($rantens = true)
+else
+ evaluate ($rantens = false)
+end if
+
+coor select (not known and resn xan) end
+if ($select gt 0) then
+ coor @@$tensor_para_pdb
+ evaluate ($rantens_para = true)
+else
+ evaluate ($rantens_para = false)
+end if
+
+coor select (not known and resn dan) end
+if ($select gt 0) then
+! coor @@RUN:toppar/tensor_dani.pdb
+ coor @@toppar/tensor_dani.pdb
+
+ {* Find CoM of protein and move tensor 100 A away *}
+ show ave (x) (name CA or name BB or name C1')
+ evaluate ($xcent=$result)
+ show ave (y) (name CA or name BB or name C1')
+ evaluate ($ycent=$result)
+ show ave (z) (name CA or name BB or name C1')
+ evaluate ($zcent=$result)
+ do (x=x+$xcent+100) (resn DAN)
+ do (y=y+$ycent+100) (resn DAN)
+ do (z=z+$zcent+100) (resn DAN)
+ evaluate ($rantens_dani = true)
+else
+ evaluate ($rantens_dani = false)
+end if
+
+!catch possible bound water and set high T steps to 0
+coor select ((resn WAT or resn HOH or resn TIP*)) end
+if ($select gt 0) then
+ evaluate ($SaProtocol.initiosteps = 0)
+ evaluate ($SaProtocol.cool1_steps = 0)
+ evaluate ($refine.keepwater = true)
+end if
+
+do (refx=x) (all)
+do (refy=y) (all)
+do (refz=z) (all)
+
+!set the energy flags:
+inline @RUN:setflags.cns
+
+!read all the experimental Data:
+evaluate ($lcc = 0)
+set seed $seed end
+set message=normal echo=on end
+if ($data.waterdock eq false) then
+ inline @RUN:read_data.cns
+ if ($data.flags.em = true) then
+! @RUN:em_read_data.cns(Data=$data;)
+ @RUN:em_read_data.cns
+ end if
+
+ if ($Data.flags.centroids = true) then
+ if ($iteration = 0) then
+ @RUN:centroids_set_restraints.cns
+ end if
+ end if
+end if
+
+{* ======================= reset coordinates and proceed *}
+
+do (x = refx) (all)
+do (y = refy) (all)
+do (z = refz) (all)
+
+inline @RUN:read_water1.cns
+if ($data.waterdock eq true) then
+ inline @RUN:water_rest.cns
+ set seed $seed end
+ set message=normal echo=on end
+ inline @RUN:read_data.cns
+end if
+
+!set the energy flags:
+inline @RUN:setflags.cns
+
+{* random removal of restaints ================================== *}
+if ($Data.noecv eq true) then
+ set message=on echo=on end
+ noe cv $npart ? end
+else
+ evaluate ($npart = 0)
+end if
+
+if ( $log_level = "verbose" ) then
+ set message=normal echo=on end
+else
+ set message=off echo=off end
+end if
+
+!set the rdc coefficients:
+evaluate ($nrdc=1)
+while ($nrdc <= $data.numrdc) loop rdc
+ evaluate ($cln = "rd" + encode($nrdc) )
+ if ($Data.rdc_choice_$nrdc eq "SANI") then
+ sani class $cln coeff 0.0 $Data.rdc_d_$nrdc $Data.rdc_r_$nrdc end
+ end if
+ if ($Data.rdc_choice_$nrdc eq "XRDC") then
+ xrdc class $cln coeff $Data.rdc_d_$nrdc $Data.rdc_r_$nrdc end
+ end if
+ evaluate ($nrdc=$nrdc+1)
+end loop rdc
+
+!set the pcs coefficients:
+evaluate ($npcs=1)
+while ($npcs <= $data.numpcs) loop pcs
+ if ($Data.pcs_choice_$npcs eq "XPCS") then
+ evaluate ($cln = "pc"+encode($npcs) )
+ xpcs class $cln coeff $Data.pcs_d_$npcs $Data.pcs_r_$npcs end
+ end if
+ evaluate ($npcs=$npcs+1)
+end loop pcs
+
+! set dani coefficients:
+evaluate ($ndani=1)
+while ($ndani <= $data.numdani) loop dani
+ if ($Data.dan_choice_$ndani eq "DANI") then
+ evaluate ($cln = "da"+encode($ndani) )
+ dani class $cln coeff $Data.dan_tc_$ndani $Data.dan_anis_$ndani $Data.dan_r_$ndani $Data.dan_wh_$ndani $Data.dan_wn_$ndani end
+ end if
+ evaluate ($ndani=$ndani+1)
+end loop dani
+
+
+{* ============================================================== *}
+eval ($anisotropy = false)
+if ($Data.flags.sani eq true) then
+ flag incl sani end
+ eval ($anisotropy = true)
+else
+ flag excl sani end
+end if
+
+if ($Data.flags.xrdc eq true) then
+ flag incl xrdc end
+ eval ($anisotropy = true)
+else
+ flag excl xrdc end
+end if
+
+if ($Data.flags.xpcs eq true) then
+ flag incl xpcs end
+ eval ($anisotropy = true)
+else
+ flag excl xpcs end
+end if
+
+if ($Data.flags.vean eq true) then
+ flag incl vean end
+else
+ flag excl vean end
+end if
+
+if ($Data.flags.dani eq true) then
+ flag incl dani end
+ eval ($anisotropy = true)
+else
+ flag excl dani end
+end if
+
+! determine whether the final models should be reoriented along their principal
+! axes before writing to file in it0 and it1
+eval($reorient = true)
+if ($data.flags.zres = true) then
+ eval($reorient = false)
+elseif ($data.flags.em = true) then
+ eval($reorient = false)
+elseif ($data.flags.centroids = true) then
+ eval($reorient = false)
+end if
+! also check for fixed molecules
+evaluate ($ncount = 0)
+while ($ncount < $data.ncomponents) loop orientmol
+ evaluate ($ncount = $ncount + 1)
+ if ($Toppar.fix_origin_$ncount eq true) then
+ eval($reorient = false)
+ end if
+end loop orientmol
+
+
+eval ($nchain1 = 0)
+while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ if ($Toppar.fix_origin_$nchain1 eq true) then
+ eval($reorient = false)
+ end if
+end loop nloop1
+
+evaluate ($numnoe = 0)
+
+{*======================= random orientations and rigid body minimisation *}
+!if ($iteration = 0) then
+ if ($SaProtocol.rigidmini eq true) then
+ !Make sure that at least as many distance restraints are successfully
+ !read as the number of partitions for cross-validation
+ evaluate ($numnoe = 0)
+ noe ? end
+ if ($NUMNOE = 0) then
+ if ($Data.ncomponents > 1) then
+ if ($Data.surfrest eq FALSE) then
+ if ($Data.cmrest eq FALSE) then
+ if ($Data.ranair eq FALSE) then
+ if ($Data.flags.rg eq FALSE) then
+ evaluate ($errfile = "RUN:WARNING")
+ fileexist $errfile end
+ if ($result eq false) then
+ set display=$errfile end
+ display TOTAL NUMBER OF DISTANCE RESTRAINTS FOR RIGID BODY DOCKING IS ZERO!
+ display CONTROL YOUR PARAMETER SETTINGS AND RESTRAINT DEFINITIONS
+ display STRUCTURE NUMBER $count
+ close $errfile end
+ end if
+ end if
+ end if
+ end if
+ end if
+ end if
+ evaluate ($Data.ncvpart = 1)
+ evaluate ($Data.noecv = FALSE)
+ end if
+ end if
+
+ if ($NUMNOE lt $Data.ncvpart) then
+ noe part=1 end
+ evaluate ($Data.ncvpart = 1)
+ evaluate ($Data.noecv = FALSE)
+ end if
+
+ flag excl bond angl dihe impr zhar end
+
+ if ($Data.flags.elec0 eq true) then
+ flag include elec end
+ if ($Data.dielec0 eq rdie) then
+ parameter nbonds eps=$Data.epsilon0 rdie shift switch end end
+ ! shift statement needed first to activate switch (CNS bug?)
+ else
+ parameter nbonds eps=$Data.epsilon0 cdie shift end end
+ end if
+ parameter nbonds ? end end
+ else
+ evaluate ($elec=0.0)
+ flag exclude elec end
+ end if
+
+ flag excl cdih end
+
+ if ($Data.ranair eq true) then
+ if ($Data.ncomponents > 2) then
+ evaluate ($errfile = "RUN:FAILED")
+ fileexist $errfile end
+ if ($result eq false) then
+ set display=$errfile end
+ display ========= Unsupported option ===========
+ display Random definition of AIRs with more than
+ display two molecules currently unsupported
+ display ========================================
+ close $errfile end
+ end if
+ stop
+ end if
+ evaluate ($Data.noecv = false)
+ noe
+ reset
+ nrestraints = 100000 ! allocate space for NOEs
+ ceiling 1000
+ end
+ @RUN:randomairs.cns
+
+ !Read back in hbond data
+ if ($Data.hbond_lastit ge &iteration) then
+ if ($Data.hbond_firstit le &iteration) then
+ if ($Data.hbonds_on eq true) then
+ fileexist $hbond_fname end
+ if ($result eq true) then
+! noe @@$hbond_fname end
+ noe @@$hbond_fname end
+ end if
+ end if
+ end if
+ end if
+
+ noe
+ averaging * sum
+ potential * soft
+ scale * 1.0
+ sqconstant * 1.0
+ sqexponent * 2
+ soexponent * 1
+ rswitch * 1.0
+ sqoffset * 0.0
+ asymptote * 2.0
+ msoexponent * 1
+ masymptote * -0.1
+ mrswitch * 1.0
+ avexpo hbond 20
+ end
+ inline @RUN:water_rest.cns
+ end if
+
+ @RUN:symmultimer.cns
+
+ @RUN:zrestraining.cns
+
+ if ($Data.flags.rg eq true ) then
+ collapse
+ force $Data.krg_hot
+ target $Data.rgtarg
+ sele (not (resn ANI or resn XAN or resn WAT or resn HOH or resn TIP* or resn DUM or resh SHA))
+ end
+ end if
+
+ if ($Data.cmrest eq true ) then
+ @RUN:cm-restraints.cns
+ end if
+
+ if ($Data.surfrest eq true ) then
+ @RUN:surf-restraints.cns
+ end if
+
+ if ($Data.flags.centroids eq true) then
+ @RUN:centroids_initialize.cns
+ @RUN:centroids_set_map.cns
+ noe scale centroid $data.centroids.kscale end
+ end if
+
+ flag excl ncs end
+ evaluate ($nrig = 0)
+ evaluate ($nfirst = 1)
+ evaluate ($bestair = 0)
+
+ if ($SaProtocol.rigidmini eq true) then
+ while ($nrig < $SaProtocol.ntrials) loop trials
+
+ evaluate ($nrig = $nrig + 1)
+
+ if ( $log_level = "verbose" ) then
+ set message=normal echo=on end
+ else
+ set message=off echo=off end
+ end if
+
+ ! random placement of molecules
+ if ($SaProtocol.randorien eq true) then
+! @RUN:separate.cns(Data=$Data; Toppar=$Toppar)
+ @RUN:separate.cns
+ @RUN:random_rotations.cns
+ if ($Data.flags.centroids eq true) then
+ ! place the centroids on their positions
+ @RUN:centroids_initialize.cns
+ @RUN:centroids_set_map.cns
+ ! place the molecules around the centroids
+ @RUN:centroids_init_placement.cns
+ end if
+ end if
+
+ if ($Data.flags.sani eq true) then
+! coor @@$tensor_pdb
+ coor @@$tensor_pdb
+ do (x = x + $xcent + 100) (resn ANI)
+ do (y = y + $ycent + 100) (resn ANI)
+ do (z = z + $zcent + 100) (resn ANI)
+ end if
+
+ if ($Data.flags.dani eq true) then
+! coor @@RUN:toppar/tensor_dani.pdb
+ coor @@$tensor_dani_pdb
+ do (x=x+$xcent+100) (resn DAN)
+ do (y=y+$ycent+100) (resn DAN)
+ do (z=z+$zcent+100) (resn DAN)
+ end if
+
+ if ($Data.flags.xrdc eq true) then
+! coor @@$tensor_para_pdb
+ coor @@$tensor_para_pdb
+ do (x=x+$xcent+100) (resn XAN)
+ do (y=y+$ycent+100) (resn XAN)
+ do (z=z+$zcent+100) (resn XAN)
+ end if
+
+ if ($Data.flags.xpcs eq true) then
+! coor @@$tensor_para_pdb
+ coor @@$tensor_para_pdb
+ do (x=x+$xcent+100) (resn XAN)
+ do (y=y+$ycent+100) (resn XAN)
+ do (z=z+$zcent+100) (resn XAN)
+ end if
+
+ evaluate ($unamb_scale = 1.0)
+ evaluate ($ambig_scale = 1.0)
+ evaluate ($hbond_scale = 1.0)
+ evaluate ($symm_scale = 1.0)
+ evaluate ($cont_scale = 0.0)
+ evaluate ($surf_scale = 0.0)
+
+ noe
+ scale dist $unamb_scale
+ scale ambi $ambig_scale
+ scale hbon $hbond_scale
+ scale symm $symm_scale
+ scale contact $cont_scale
+ scale surface $surf_scale
+ end
+
+ evaluate ($nrdc=1)
+ while ($nrdc <= $data.numrdc) loop rdc
+ evaluate ($vea_bor_scale_$nrdc = min($Data.ini_bor_hot_$nrdc,$Data.fin_bor_cool3_$nrdc))
+ evaluate ($vea_cen_scale_$nrdc = min($Data.ini_cen_hot_$nrdc,$Data.fin_cen_cool3_$nrdc))
+ evaluate ($cln = "rd"+encode($nrdc) )
+ evaluate ($san_scale_$nrdc = min($Data.rdc_hot_$nrdc,$Data.rdc_cool3_$nrdc))
+ if ($Data.flags.vean eq true) then
+ vean class $cln force 0.0 0.0 end
+ end if
+ if ($Data.flags.sani eq true) then
+ sani class $cln force 0.0 end
+ end if
+ if ($Data.flags.xrdc eq true) then
+ xrdc class $cln force 0.0 end
+ end if
+ evaluate ($nrdc = $nrdc + 1)
+ end loop rdc
+
+ evaluate ($ndani=1)
+ while ($ndani <= $data.numdani) loop dani
+ evaluate ($dan_scale_$ndani = min($Data.dan_hot_$ndani,$Data.dan_cool3_$ndani))
+ if ($Data.flags.dani eq true) then
+ evaluate ($cln = "da"+encode($ndani) )
+ dani class $cln force 0.0 end
+ end if
+ evaluate ($ndani = $ndani + 1)
+ end loop dani
+
+ if ($Data.flags.xpcs eq true) then
+ evaluate ($npcs=1)
+ while ($npcs <= $data.numpcs) loop pcs
+ evaluate ($pcs_scale_$npcs = min($Data.pcs_hot_$npcs,$Data.pcs_cool3_$npcs))
+ evaluate ($cln = "pc"+encode($npcs) )
+ xpcs class $cln force 0.0 end
+ evaluate ($npcs= $npcs + 1)
+ end loop pcs
+ end if
+
+ evaluate ($kinter = $SaProtocol.inter_rigid)
+ @RUN:scale_inter_mini.cns
+
+
+ ! a few rounds of rotational rigid body minimization for each independent chain
+ evaluate ($imini = 0)
+ while ($imini le 4) loop rigmin
+
+ if ($imini >= 1) then
+ evaluate ($paramin = false)
+ evaluate ($nrdc=1)
+ while ($nrdc <= $data.numrdc) loop rdc
+ evaluate ($vea_bor_scale_$nrdc = min($Data.ini_bor_hot_$nrdc,$Data.fin_bor_cool3_$nrdc))
+ evaluate ($vea_cen_scale_$nrdc = min($Data.ini_cen_hot_$nrdc,$Data.fin_cen_cool3_$nrdc))
+ evaluate ($san_scale_$nrdc = min($Data.rdc_hot_$nrdc,$Data.rdc_cool3_$nrdc))
+ evaluate ($cln = "rd"+encode($nrdc) )
+ if ($Data.flags.vean eq true) then
+ vean class $cln force $vea_bor_scale_$nrdc $vea_cen_scale_$nrdc end
+ evaluate ($vea_bor_scale_$nrdc = min(($vea_bor_scale_$nrdc * 2),$Data.fin_bor_cool3_$nrdc))
+ evaluate ($vea_cen_scale_$nrdc = min(($vea_cen_scale_$nrdc * 2),$Data.fin_cen_cool3_$nrdc))
+ end if
+ if ($Data.flags.sani eq true) then
+ sani class $cln force $san_scale_$nrdc end
+ evaluate ($san_scale_$nrdc = min($san_scale_$nrdc * 2,$Data.rdc_cool3_$nrdc))
+ end if
+ if ($Data.flags.xrdc eq true) then
+ xrdc class $cln force $san_scale_$nrdc end
+ evaluate ($san_scale_$nrdc = min($san_scale_$nrdc * 2,$Data.rdc_cool3_$nrdc))
+ evaluate ($paramin = true)
+ end if
+ evaluate ($nrdc = $nrdc + 1)
+ end loop rdc
+
+ if ($Data.flags.sani eq true) then
+ if ($rantens eq true) then
+ @RUN:mini_tensor.cns
+ end if
+ end if
+
+ if ($Data.flags.xpcs eq true) then
+ evaluate ($npcs=1)
+ while ($npcs <= $data.numpcs) loop pcs
+ evaluate ($cln = "pc"+encode($npcs) )
+ xpcs class $cln force $pcs_scale_$npcs end
+ evaluate ($pcs_scale_$npcs = min($pcs_scale_$npcs * 2,$Data.pcs_cool3_$npcs))
+ evaluate ($npcs= $npcs + 1)
+ end loop pcs
+ end if
+
+ if ($paramin eq TRUE) then
+ if ($rantens_para eq true) then
+ @RUN:mini_tensor_para.cns
+ end if
+ end if
+
+ if ($Data.flags.dani eq true) then
+ evaluate ($ndani=1)
+ while ($ndani <= $data.numdani) loop dani
+ evaluate ($cln = "da"+encode($ndani) )
+ dani class $cln force $dan_scale_$ndani end
+ evaluate ($dan_scale_$ndani = min($dan_scale_$ndani * 2,$Data.dan_cool3_$ndani))
+ evaluate ($ndani = $ndani + 1)
+ end loop dani
+ if ($rantens_dani eq true) then
+ @RUN:mini_tensor_dani.cns
+ end if
+ end if
+
+ end if
+
+ evaluate ($imini = $imini + 1)
+ eval ($ministeps = 500 * nint ($data.ncomponents/6 + 1))
+ if ($SaProtocol.randorien eq true) then
+ flag excl vdw elec coll zhar end
+ end if
+ eval ($nchain1 = 0)
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ if ($Toppar.fix_origin_$nchain1 eq false) then
+ fix sele=(not all) end
+ fix sele=( not (segid $Toppar.prot_segid_$nchain1 or segid $watersegname_$nchain1) and not name OO) end
+ minimize rigid
+ group (segid $Toppar.prot_segid_$nchain1 or segid $watersegname_$nchain1 and not name MAP)
+ translation=false
+ nstep $ministeps
+ drop 10.0
+ tole 0.1
+ nprint 10
+ end
+ end if
+ end loop nloop1
+ fix sele=(not all) end
+
+ flag include vdw end
+ if ($Data.flags.elec0 eq true) then
+ flag include elec end
+ end if
+
+ evaluate ($unamb_scale = min(($unamb_scale * 2),$Data.unamb_cool3))
+ evaluate ($ambig_scale = min(($ambig_scale * 2),$Data.amb_cool3))
+ evaluate ($hbond_scale = min(($hbond_scale * 2),$Data.hbond_cool3))
+ evaluate ($symm_scale = min(($symm_scale * 2),$Data.ksym))
+
+ noe
+ scale dist $unamb_scale
+ scale ambi $ambig_scale
+ scale hbon $hbond_scale
+ scale symm $symm_scale
+ if ($data.flags.centroids = true) then
+ scale centroid $data.centroids.kscale end
+ end if
+ end
+
+ end loop rigmin
+
+ evaluate ($unamb_scale_store = $unamb_scale)
+ evaluate ($ambig_scale_store = $ambig_scale)
+ evaluate ($hbond_scale_store = $hbond_scale)
+ evaluate ($symm_scale_store = $symm_scale)
+
+ flag include vdw end
+ if ($Data.flags.elec0 eq true) then
+ flag include elec end
+ end if
+
+ if ($SaProtocol.rigidtrans eq true) then
+
+ if ($data.waterdock eq true) then
+ if ($data.solvate_method ne "db") then
+ inline @RUN:waterdock_remove-water.cns
+ else
+ inline @RUN:db0.cns
+ end if
+ end if
+
+ evaluate ($cont_scale = $Data.kcont)
+ evaluate ($surf_scale = $Data.ksurf)
+ noe
+ scale contact $cont_scale
+ scale surface $surf_scale
+ end
+ fix sele=(name OO and not resn XAN) end
+ minimize rigid
+ eval ($nchain1 = 0)
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ if ($Toppar.fix_origin_$nchain1 eq false) then
+ group (segid $Toppar.prot_segid_$nchain1 or segid $watersegname_$nchain1 and not name MAP)
+ end if
+ translation=false
+ end loop nloop1
+ nstep 1000
+ nprint 10
+ end
+
+ if ($data.solvate_method eq "db") then
+ inline @RUN:db00.cns
+ end if
+
+ energy end
+
+ if ($Data.flags.rg eq true) then
+ flag include coll end
+ end if
+
+ if ($Data.flags.zres eq true) then
+ flag incl zhar end
+ end if
+
+ fix sele=(name OO and not resn XAN) end
+ eval ($ministeps = $SaProtocol.emstepstrans)
+ minimize rigid
+ eval ($nchain1 = 0)
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ if ($Toppar.fix_origin_$nchain1 eq false) then
+ group (segid $Toppar.prot_segid_$nchain1 or segid $watersegname_$nchain1 and not name MAP)
+ end if
+ translation=true
+ end loop nloop1
+ nstep $ministeps
+ nprint 10
+ end
+
+ energy end
+
+ if ($data.waterdock eq true) then
+ if ($data.solvate_method eq "db") then
+ display MINIMIZATION ENERGY BEFORE: $grad $ener $vdw $elec
+ minimize rigid
+ eval ($nchain1 = 0)
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ if ($Toppar.fix_origin_$nchain1 eq false) then
+ group (segid $Toppar.prot_segid_$nchain1 and not (resn WAT or resn HOH or resn TIP* or name MAP))
+ end if
+ translation=true
+ end loop nloop1
+ for $id in id ((resn WAT or resn HOH or resn TIP*) and name OH2 and (attr store5 ne 1)) loop miniwater
+ group (byres(id $id))
+ end loop miniwater
+ translation=$data.transwater
+ nstep $ministeps
+ nprint 100
+ end
+ display MINIMIZATION ENERGY AFTER: $grad $ener $vdw $elec
+ inline @RUN:db1.cns
+ end if
+ inline @RUN:waterdock_mini.cns
+ end if
+
+ fix sele=(name OO and not resn XAN) end
+ minimize rigid
+ eval ($nchain1 = 0)
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ if ($Toppar.fix_origin_$nchain1 eq false) then
+ group (segid $Toppar.prot_segid_$nchain1 and not (resn WAT or resn HOH or resn TIP* or name MAP))
+ end if
+ translation=true
+ end loop nloop1
+ for $id in id (segid WA* and (resn WAT or resn HOH or resn TIP*) and name OH2 and (attr store5 ne 1)) loop miniwater
+ group (byres(id $id))
+ end loop miniwater
+ translation=true
+ nstep $ministeps
+ nprint 10
+ end
+ energy end
+
+ if ($data.waterdock eq true) then
+ inline @RUN:waterdock_mini.cns
+ end if
+
+ fix sele=(not all) end
+
+ if ($anisotropy eq true) then
+ fix sele=(not all) end
+ fix sele=(name OO and not resn XAN) end
+ minimize rigid
+ for $id in id ((resn ANI or resn DAN or resn XAN) and name OO) loop miniani
+ group (byres(id $id))
+ translation=false
+ end loop miniani
+ translation=false
+ nstep 100
+ drop 10.0
+ nprint 10
+ end
+ minimize rigid
+ eval ($nchain1 = 0)
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ if ($Toppar.fix_origin_$nchain1 eq false) then
+ group (segid $Toppar.prot_segid_$nchain1 or segid $watersegname_$nchain1 and not name MAP)
+ end if
+ translation=true
+ end loop nloop1
+ for $id in id ((resn ANI or resn DAN or resn XAN) and name OO) loop miniani
+ group (byres(id $id))
+ translation=false
+ end loop miniani
+ translation=true
+ nstep $ministeps
+ nprint 10
+ end
+ end if
+
+ fix sele=(not all) end
+
+ end if ! ($Saprotocol.rigidtrans eq true)
+
+ ! centroids based energy should not be part of the $NOE energy
+ if ($data.flags.centroids = true) then
+ noe scale centroid 0 end
+ end if
+
+ if ($data.flags.em = true) then
+ ! determine the best orientation of the complex in the density
+ @RUN:em_orien_search.cns
+ end if
+
+ inline @RUN:bestener.cns
+
+ if ($saprotocol.rotate180_it0 eq true) then
+ eval($nchain1 = 0)
+ while ($nchain1 < $data.ncomponents) loop nloop4
+ eval($nchain1 = $nchain1 + 1)
+ if ($Toppar.shape_$nchain1 eq false) then
+ eval($nchain2 = $nchain1 )
+ while ($nchain2 < $data.ncomponents) loop nloop3
+ eval($nchain2 = $nchain2 + 1)
+ if ($Toppar.shape_$nchain2 eq false) then
+ @RUN:rotation180.cns
+ if ($data.flags.em = true) then
+ @RUN:em_orien_search.cns
+ end if
+ inline @RUN:bestener.cns
+ end if
+ end loop nloop3
+ end if
+ end loop nloop4
+ end if
+
+ end loop trials
+
+ else ! if ($Saprotocol.rigidmini = False)
+
+ evaluate ($kinter = $SaProtocol.inter_rigid)
+ @RUN:scale_inter_only.cns
+
+ if ($Data.flags.sani eq true) then
+ evaluate ($nrdc=1)
+ while ($nrdc <= $data.numrdc) loop rdc
+ evaluate ($cln = "rd"+encode($nrdc) )
+ sani class $cln force $Data.rdc_hot_$nrdc end
+ evaluate ($nrdc = $nrdc + 1)
+ end loop rdc
+ if ($rantens eq true) then
+ @RUN:mini_tensor.cns
+ end if
+ end if
+
+ evaluate ($paramin = false)
+ if ($Data.flags.xrdc eq true) then
+ evaluate ($nrdc=1)
+ while ($nrdc <= $data.numrdc) loop rdc
+ evaluate ($cln = "rd"+encode($nrdc) )
+ xrdc class $cln force $Data.rdc_hot_$nrdc end
+ evaluate ($nrdc = $nrdc + 1)
+ end loop rdc
+ evaluate ($paramin = true)
+ end if
+
+ if ($Data.flags.xpcs eq true) then
+ evaluate ($npcs=1)
+ while ($npcs <= $data.numpcs) loop pcs
+ evaluate ($cln = "pc"+encode($npcs) )
+ xpcs class $cln force $Data.pcs_hot_$npcs end
+ evaluate ($paramin = true)
+ evaluate ($npcs= $npcs + 1)
+ end loop pcs
+ end if
+
+ if ($paramin eq TRUE) then
+ if ($rantens_para eq true) then
+ @RUN:mini_tensor_para.cns
+ end if
+ end if
+
+ if ($Data.flags.dani eq true) then
+ evaluate ($ndani=1)
+ while ($ndani <= $data.numdani) loop dani
+ evaluate ($cln = "da"+encode($ndani) )
+ dani class $cln force $Data.dan_hot_$ndani end
+ evaluate ($ndani = $ndani + 1)
+ end loop dani
+ if ($rantens_dani eq true) then
+ @RUN:mini_tensor_dani.cns
+ end if
+ end if
+
+ do (refx=x) (all)
+ do (refy=y) (all)
+ do (refz=z) (all)
+
+ ! the centroid based restraints should not be included in the energy calculation
+ if ($data.flags.centroids eq true) then
+ noe scale centroid 0 end
+ end if
+
+ energy end
+ evaluate ($bestair = $noe)
+
+ end if ! ($Saprotocol.rigidmini = true)
+
+
+{* ===================== calculate complex internal energy *}
+ evaluate ($kinter = 1.0)
+ @RUN:scale_intra_only.cns
+
+ flag include bond angle dihe impr vdw end
+
+ evaluate ($elec = 0.0)
+ evaluate ($eintfree = 0.0)
+ if ($Data.flags.elec0 eq true) then
+ flag include elec end
+ end if
+
+ energy end
+
+ evaluate ($eintcplx = $bond + $angl + $impr + $dihe + $vdw + $elec)
+ evaluate ($eintfree = $eintcplx)
+ {* at this stage the two are similar since rigid-body EM only *}
+
+{* =========================== write out structure after rigid body refinement *}
+
+ !bestener.cns: for waterdock, store3 contains store5 from lowest energy structure
+ do (x = refx) (not store3)
+ do (y = refy) (not store3)
+ do (z = refz) (not store3)
+ if ($data.waterdock eq true) then
+ if ($data.solvate_method eq "restraints") then
+ noe reset end
+! @RUN:read_noes.cns(Iteration=$Iteration; Data=$Data; count=$count)
+ @RUN:read_noes.cns
+ end if
+ end if
+
+ evaluate ($esym = 0.0)
+ evaluate ($ncs = 0.0)
+ evaluate ($zhar = 0.0)
+ evaluate ($rms_test_noe = 0.0)
+ evaluate ($violations_test_noe = 0)
+ if ($Data.flags.sym eq true) then
+ noe reset nres= 2000000 end
+ @RUN:symmultimer.cns
+ noe
+ scale symm $Data.ksym
+ end
+ energy end
+ evaluate ($esym = $noe)
+ if ($Data.noecv eq true) then
+ display Print out of cross-validated violations and rms not
+ display possible in combination with symmetry restraints
+ display CV values set therefore to 0
+ end if
+ noe reset end
+ set message=normal echo=on end
+ !read again the NOE data, needed to remove the symmetry restraints
+! @@RUN:read_noes.cns(Iteration=$Iteration; Data=$Data; count=$count)
+ @@RUN:read_noes.cns
+ if ( $log_level = "verbose" ) then
+ set message=normal echo=on end
+ else
+ set message=off echo=off end
+ end if
+ else
+ if ($Data.noecv eq true) then
+ set message=on echo=on end
+ noe cv $ncvbest ? end
+ end if
+ if ( $log_level = "verbose" ) then
+ set message=normal echo=on end
+ else
+ set message=off echo=off end
+ end if
+ print threshold=0.3 noe
+ evaluate ($rms_noe=$result)
+ evaluate ($violations_noe=$violations)
+ if ($Data.noecv eq true) then
+ evaluate ($rms_test_noe=$test_rms)
+ evaluate ($violations_test_noe=$test_violations)
+ end if
+ end if
+
+ evaluate ($unamb_scale = $Data.unamb_cool3)
+ evaluate ($ambig_scale = $Data.amb_cool3)
+ evaluate ($hbond_scale = $Data.hbond_cool3)
+ if ($data.solvate_method eq "restraints") then
+ evaluate ($amwa_scale = $data.water_restraint_scale)
+ end if
+
+ noe
+ scale dist $unamb_scale
+ scale ambi $ambig_scale
+ scale hbon 0.0
+ scale cont 0.0
+ if ($data.solvate_method eq "restraints") then
+ scale amwa $amwa_scale
+ end if
+ end
+
+{* ===================== calculate final energies and write structure *}
+ flag incl bond angl impr noe end
+ flag exclude xref end
+ if ($Data.flags.sani eq true) then
+ flag incl sani end
+ end if
+ if ($Data.flags.xrdc eq true) then
+ flag incl xrdc end
+ end if
+ if ($Data.flags.xpcs eq true) then
+ flag incl xpcs end
+ end if
+ if ($Data.flags.dani eq true) then
+ flag incl dani end
+ end if
+ if ($Data.flags.vean eq true) then
+ flag incl vean end
+ end if
+
+ if ($Data.flags.rg eq true ) then
+ collapse force $Data.krg_cool3 end
+ end if
+
+ if ($Data.flags.zres eq true) then
+ flag incl zhar end
+ end if
+
+ if ($data.ncomponents > 1) then
+ evaluate ($kinter = 1.0)
+ @RUN:scale_inter_final.cns
+ else
+ @RUN:scale_intra_only.cns
+ end if
+ energy end
+ evaluate ($cdih = 0.0)
+ evaluate ($etot = $ener - $noe)
+ evaluate ($noe = $bestair)
+ evaluate ($etot = $etot + $noe)
+
+ evaluate ($Data.flags.dihed = false)
+! evaluate ($filename="NEWIT:" + $Filenames.fileroot + "_" + encode($count) + ".pdb0")
+ inline @RUN:print_coorheader.cns
+
+ if ($reorient eq true) then
+ coor sele=(segid $Toppar.prot_segid_1) orient end
+ end if
+
+ write coordinates sele=(not resn DUM) output=$output_pdb_filename end
+
+ set message=normal echo=on end
+ display OUTPUT: $output_pdb_filename
+
+! no identation, this marks the end of the recipe
+stop
+
diff --git a/src/haddock/modules/rigidbody/cns/rigidbody.toml b/src/haddock/modules/rigidbody/cns/rigidbody.toml
new file mode 100644
index 000000000..3c9fcc18d
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/rigidbody.toml
@@ -0,0 +1,1876 @@
+[params]
+log_level = "verbose"
+amb_cool1 = 10
+amb_cool2 = 50
+amb_cool3 = 50
+amb_firstit = 0
+amb_hot = 10
+ambi_10 = false
+ambi_11 = false
+ambi_12 = false
+ambi_13 = false
+ambi_14 = false
+ambi_15 = false
+ambi_16 = false
+ambi_17 = false
+ambi_18 = false
+ambi_19 = false
+ambi_1 = false
+ambi_20 = false
+ambi_2 = false
+ambi_3 = false
+ambi_4 = false
+ambi_5 = false
+ambi_6 = false
+ambi_7 = false
+ambi_8 = false
+ambi_9 = false
+amb_lastit = 2
+anastruc_1 = 200
+anastruc_0 = 200
+autohis = true
+c2sym_end1_1 = ""
+c2sym_end1_10 = ""
+c2sym_end1_2 = ""
+c2sym_end1_3 = ""
+c2sym_end1_4 = ""
+c2sym_end1_5 = ""
+c2sym_end1_6 = ""
+c2sym_end1_7 = ""
+c2sym_end1_8 = ""
+c2sym_end1_9 = ""
+c2sym_end2_1 = ""
+c2sym_end2_10 = ""
+c2sym_end2_2 = ""
+c2sym_end2_3 = ""
+c2sym_end2_4 = ""
+c2sym_end2_5 = ""
+c2sym_end2_6 = ""
+c2sym_end2_7 = ""
+c2sym_end2_8 = ""
+c2sym_end2_9 = ""
+c2sym_seg1_1 = ""
+c2sym_seg1_10 = ""
+c2sym_seg1_2 = ""
+c2sym_seg1_3 = ""
+c2sym_seg1_4 = ""
+c2sym_seg1_5 = ""
+c2sym_seg1_6 = ""
+c2sym_seg1_7 = ""
+c2sym_seg1_8 = ""
+c2sym_seg1_9 = ""
+c2sym_seg2_1 = ""
+c2sym_seg2_10 = ""
+c2sym_seg2_2 = ""
+c2sym_seg2_3 = ""
+c2sym_seg2_4 = ""
+c2sym_seg2_5 = ""
+c2sym_seg2_6 = ""
+c2sym_seg2_7 = ""
+c2sym_seg2_8 = ""
+c2sym_seg2_9 = ""
+c2sym_sta1_1 = ""
+c2sym_sta1_10 = ""
+c2sym_sta1_2 = ""
+c2sym_sta1_3 = ""
+c2sym_sta1_4 = ""
+c2sym_sta1_5 = ""
+c2sym_sta1_6 = ""
+c2sym_sta1_7 = ""
+c2sym_sta1_8 = ""
+c2sym_sta1_9 = ""
+c2sym_sta2_1 = ""
+c2sym_sta2_10 = ""
+c2sym_sta2_2 = ""
+c2sym_sta2_3 = ""
+c2sym_sta2_4 = ""
+c2sym_sta2_5 = ""
+c2sym_sta2_6 = ""
+c2sym_sta2_7 = ""
+c2sym_sta2_8 = ""
+c2sym_sta2_9 = ""
+c3sym_end1_1 = ""
+c3sym_end1_2 = ""
+c3sym_end2_1 = ""
+c3sym_end2_2 = ""
+c3sym_end3_1 = ""
+c3sym_end3_2 = ""
+c3sym_seg1_1 = ""
+c3sym_seg1_2 = ""
+c3sym_seg2_1 = ""
+c3sym_seg2_2 = ""
+c3sym_seg3_1 = ""
+c3sym_seg3_2 = ""
+c3sym_sta1_1 = ""
+c3sym_sta1_2 = ""
+c3sym_sta2_1 = ""
+c3sym_sta2_2 = ""
+c3sym_sta3_1 = ""
+c3sym_sta3_2 = ""
+c4sym_end1_1 = ""
+c4sym_end1_2 = ""
+c4sym_end2_1 = ""
+c4sym_end2_2 = ""
+c4sym_end3_1 = ""
+c4sym_end3_2 = ""
+c4sym_end4_1 = ""
+c4sym_end4_2 = ""
+c4sym_seg1_1 = ""
+c4sym_seg1_2 = ""
+c4sym_seg2_1 = ""
+c4sym_seg2_2 = ""
+c4sym_seg3_1 = ""
+c4sym_seg3_2 = ""
+c4sym_seg4_1 = ""
+c4sym_seg4_2 = ""
+c4sym_sta1_1 = ""
+c4sym_sta1_2 = ""
+c4sym_sta2_1 = ""
+c4sym_sta2_2 = ""
+c4sym_sta3_1 = ""
+c4sym_sta3_2 = ""
+c4sym_sta4_1 = ""
+c4sym_sta4_2 = ""
+c5sym_end1_1 = ""
+c5sym_end1_2 = ""
+c5sym_end2_1 = ""
+c5sym_end2_2 = ""
+c5sym_end3_1 = ""
+c5sym_end3_2 = ""
+c5sym_end4_1 = ""
+c5sym_end4_2 = ""
+c5sym_end5_1 = ""
+c5sym_end5_2 = ""
+c5sym_seg1_1 = ""
+c5sym_seg1_2 = ""
+c5sym_seg2_1 = ""
+c5sym_seg2_2 = ""
+c5sym_seg3_1 = ""
+c5sym_seg3_2 = ""
+c5sym_seg4_1 = ""
+c5sym_seg4_2 = ""
+c5sym_seg5_1 = ""
+c5sym_seg5_2 = ""
+c5sym_sta1_1 = ""
+c5sym_sta1_2 = ""
+c5sym_sta2_1 = ""
+c5sym_sta2_2 = ""
+c5sym_sta3_1 = ""
+c5sym_sta3_2 = ""
+c5sym_sta4_1 = ""
+c5sym_sta4_2 = ""
+c5sym_sta5_1 = ""
+c5sym_sta5_2 = ""
+c6sym_end1_1 = ""
+c6sym_end2_1 = ""
+c6sym_end3_1 = ""
+c6sym_end4_1 = ""
+c6sym_end5_1 = ""
+c6sym_end6_1 = ""
+c6sym_seg1_1 = ""
+c6sym_seg2_1 = ""
+c6sym_seg3_1 = ""
+c6sym_seg4_1 = ""
+c6sym_seg5_1 = ""
+c6sym_seg6_1 = ""
+c6sym_sta1_1 = ""
+c6sym_sta2_1 = ""
+c6sym_sta3_1 = ""
+c6sym_sta4_1 = ""
+c6sym_sta5_1 = ""
+c6sym_sta6_1 = ""
+centroid_kscale = 50.0
+centroid_rest = false
+cleanup = true
+clust_cutoff = 0.60
+clust_meth = "FCC"
+clust_size = 4
+cmrest = false
+cmtight = false
+cns_exe_9 = ""
+cool1_steps = 500
+cool2_steps = 1000
+cool3_steps = 1000
+crossdock = true
+dan_anis_1 = 1.557
+dan_anis_2 = -1.35
+dan_anis_3 = -1.35
+dan_anis_4 = -1.35
+dan_anis_5 = -1.35
+dan_choice_1 = "DANI"
+dan_choice_2 = "NO"
+dan_choice_3 = "NO"
+dan_choice_4 = "NO"
+dan_choice_5 = "NO"
+dan_cool1_1 = 5
+dan_cool1_2 = 5
+dan_cool1_3 = 5
+dan_cool1_4 = 5
+dan_cool1_5 = 5
+dan_cool2_1 = 10
+dan_cool2_2 = 10
+dan_cool2_3 = 10
+dan_cool2_4 = 10
+dan_cool2_5 = 10
+dan_cool3_1 = 10
+dan_cool3_2 = 10
+dan_cool3_3 = 10
+dan_cool3_4 = 10
+dan_cool3_5 = 10
+dan_firstIt_1 = 0
+dan_firstIt_2 = 0
+dan_firstIt_3 = 1
+dan_firstIt_4 = 0
+dan_firstIt_5 = 0
+dan_hot_1 = 1
+dan_hot_2 = 1
+dan_hot_3 = 1
+dan_hot_4 = 1
+dan_hot_5 = 1
+dan_lastIt_1 = 2
+dan_lastIt_2 = 1
+dan_lastIt_3 = 1
+dan_lastIt_4 = 2
+dan_lastIt_5 = 2
+dan_r_1 = 0.455
+dan_r_2 = 0.308
+dan_r_3 = 0.308
+dan_r_4 = 0.308
+dan_r_5 = 0.308
+dan_tc_1 = 9.771
+dan_tc_2 = 9.84
+dan_tc_3 = 9.84
+dan_tc_4 = 9.84
+dan_tc_5 = 9.84
+dan_wh_1 = 599.91
+dan_wh_2 = 599.91
+dan_wh_3 = 599.91
+dan_wh_4 = 599.91
+dan_wh_5 = 599.91
+dan_wn_1 = 60.82
+dan_wn_2 = 60.82
+dan_wn_3 = 60.82
+dan_wn_4 = 60.82
+dan_wn_5 = 60.82
+db_method = "kytedoolittle"
+dielec_0 = "rdie"
+dielec_1 = "rdie"
+dihedrals_cool1 = 5
+dihedrals_cool2 = 50
+dihedrals_cool3 = 200
+dihedrals_hot = 5
+dihedrals_on = false
+dist_hb = 2.5
+dist_nb = 3.9
+dnap_water_tokeep = 0.75
+dnarest_on = false
+elecflag_0 = true
+elecflag_1 = true
+em_it0 = true
+em_it1 = true
+em_itw = true
+em_kscale = 15000
+em_resolution = 10.0
+em_rest = false
+emstepstrans = 1000
+end_fle_10_1 = ""
+end_fle_10_2 = ""
+end_fle_10_3 = ""
+end_fle_10_4 = ""
+end_fle_10_5 = ""
+end_fle_1_1 = ""
+end_fle_11_1 = ""
+end_fle_11_2 = ""
+end_fle_11_3 = ""
+end_fle_11_4 = ""
+end_fle_11_5 = ""
+end_fle_1_2 = ""
+end_fle_12_1 = ""
+end_fle_12_2 = ""
+end_fle_12_3 = ""
+end_fle_12_4 = ""
+end_fle_12_5 = ""
+end_fle_1_3 = ""
+end_fle_13_1 = ""
+end_fle_13_2 = ""
+end_fle_13_3 = ""
+end_fle_13_4 = ""
+end_fle_13_5 = ""
+end_fle_1_4 = ""
+end_fle_14_1 = ""
+end_fle_14_2 = ""
+end_fle_14_3 = ""
+end_fle_14_4 = ""
+end_fle_14_5 = ""
+end_fle_1_5 = ""
+end_fle_15_1 = ""
+end_fle_15_2 = ""
+end_fle_15_3 = ""
+end_fle_15_4 = ""
+end_fle_15_5 = ""
+end_fle_16_1 = ""
+end_fle_16_2 = ""
+end_fle_16_3 = ""
+end_fle_16_4 = ""
+end_fle_16_5 = ""
+end_fle_17_1 = ""
+end_fle_17_2 = ""
+end_fle_17_3 = ""
+end_fle_17_4 = ""
+end_fle_17_5 = ""
+end_fle_18_1 = ""
+end_fle_18_2 = ""
+end_fle_18_3 = ""
+end_fle_18_4 = ""
+end_fle_18_5 = ""
+end_fle_19_1 = ""
+end_fle_19_2 = ""
+end_fle_19_3 = ""
+end_fle_19_4 = ""
+end_fle_19_5 = ""
+end_fle_20_1 = ""
+end_fle_20_2 = ""
+end_fle_20_3 = ""
+end_fle_20_4 = ""
+end_fle_20_5 = ""
+end_fle_2_1 = ""
+end_fle_2_2 = ""
+end_fle_2_3 = ""
+end_fle_2_4 = ""
+end_fle_2_5 = ""
+end_fle_3_1 = ""
+end_fle_3_2 = ""
+end_fle_3_3 = ""
+end_fle_3_4 = ""
+end_fle_3_5 = ""
+end_fle_4_1 = ""
+end_fle_4_2 = ""
+end_fle_4_3 = ""
+end_fle_4_4 = ""
+end_fle_4_5 = ""
+end_fle_5_1 = ""
+end_fle_5_2 = ""
+end_fle_5_3 = ""
+end_fle_5_4 = ""
+end_fle_5_5 = ""
+end_fle_6_1 = ""
+end_fle_6_2 = ""
+end_fle_6_3 = ""
+end_fle_6_4 = ""
+end_fle_6_5 = ""
+end_fle_7_1 = ""
+end_fle_7_2 = ""
+end_fle_7_3 = ""
+end_fle_7_4 = ""
+end_fle_7_5 = ""
+end_fle_8_1 = ""
+end_fle_8_2 = ""
+end_fle_8_3 = ""
+end_fle_8_4 = ""
+end_fle_8_5 = ""
+end_fle_9_1 = ""
+end_fle_9_2 = ""
+end_fle_9_3 = ""
+end_fle_9_4 = ""
+end_fle_9_5 = ""
+end_seg_1 = ""
+end_seg_10 = ""
+end_seg_10_1 = ""
+end_seg_10_10 = ""
+end_seg_10_2 = ""
+end_seg_10_3 = ""
+end_seg_10_4 = ""
+end_seg_10_5 = ""
+end_seg_10_6 = ""
+end_seg_10_7 = ""
+end_seg_10_8 = ""
+end_seg_10_9 = ""
+end_seg_1_1 = ""
+end_seg_1_10 = ""
+end_seg_11_1 = ""
+end_seg_11_10 = ""
+end_seg_11_2 = ""
+end_seg_11_3 = ""
+end_seg_11_4 = ""
+end_seg_11_5 = ""
+end_seg_11_6 = ""
+end_seg_11_7 = ""
+end_seg_11_8 = ""
+end_seg_11_9 = ""
+end_seg_1_2 = ""
+end_seg_12_1 = ""
+end_seg_12_10 = ""
+end_seg_12_2 = ""
+end_seg_12_3 = ""
+end_seg_12_4 = ""
+end_seg_12_5 = ""
+end_seg_12_6 = ""
+end_seg_12_7 = ""
+end_seg_12_8 = ""
+end_seg_12_9 = ""
+end_seg_1_3 = ""
+end_seg_13_1 = ""
+end_seg_13_10 = ""
+end_seg_13_2 = ""
+end_seg_13_3 = ""
+end_seg_13_4 = ""
+end_seg_13_5 = ""
+end_seg_13_6 = ""
+end_seg_13_7 = ""
+end_seg_13_8 = ""
+end_seg_13_9 = ""
+end_seg_1_4 = ""
+end_seg_14_1 = ""
+end_seg_14_10 = ""
+end_seg_14_2 = ""
+end_seg_14_3 = ""
+end_seg_14_4 = ""
+end_seg_14_5 = ""
+end_seg_14_6 = ""
+end_seg_14_7 = ""
+end_seg_14_8 = ""
+end_seg_14_9 = ""
+end_seg_1_5 = ""
+end_seg_15_1 = ""
+end_seg_15_10 = ""
+end_seg_15_2 = ""
+end_seg_15_3 = ""
+end_seg_15_4 = ""
+end_seg_15_5 = ""
+end_seg_15_6 = ""
+end_seg_15_7 = ""
+end_seg_15_8 = ""
+end_seg_15_9 = ""
+end_seg_1_6 = ""
+end_seg_16_1 = ""
+end_seg_16_10 = ""
+end_seg_16_2 = ""
+end_seg_16_3 = ""
+end_seg_16_4 = ""
+end_seg_16_5 = ""
+end_seg_16_6 = ""
+end_seg_16_7 = ""
+end_seg_16_8 = ""
+end_seg_16_9 = ""
+end_seg_1_7 = ""
+end_seg_17_1 = ""
+end_seg_17_10 = ""
+end_seg_17_2 = ""
+end_seg_17_3 = ""
+end_seg_17_4 = ""
+end_seg_17_5 = ""
+end_seg_17_6 = ""
+end_seg_17_7 = ""
+end_seg_17_8 = ""
+end_seg_17_9 = ""
+end_seg_1_8 = ""
+end_seg_18_1 = ""
+end_seg_18_10 = ""
+end_seg_18_2 = ""
+end_seg_18_3 = ""
+end_seg_18_4 = ""
+end_seg_18_5 = ""
+end_seg_18_6 = ""
+end_seg_18_7 = ""
+end_seg_18_8 = ""
+end_seg_18_9 = ""
+end_seg_1_9 = ""
+end_seg_19_1 = ""
+end_seg_19_10 = ""
+end_seg_19_2 = ""
+end_seg_19_3 = ""
+end_seg_19_4 = ""
+end_seg_19_5 = ""
+end_seg_19_6 = ""
+end_seg_19_7 = ""
+end_seg_19_8 = ""
+end_seg_19_9 = ""
+end_seg_2 = ""
+end_seg_20_1 = ""
+end_seg_20_10 = ""
+end_seg_20_2 = ""
+end_seg_20_3 = ""
+end_seg_20_4 = ""
+end_seg_20_5 = ""
+end_seg_20_6 = ""
+end_seg_20_7 = ""
+end_seg_20_8 = ""
+end_seg_20_9 = ""
+end_seg_2_1 = ""
+end_seg_2_10 = ""
+end_seg_2_2 = ""
+end_seg_2_3 = ""
+end_seg_2_4 = ""
+end_seg_2_5 = ""
+end_seg_2_6 = ""
+end_seg_2_7 = ""
+end_seg_2_8 = ""
+end_seg_2_9 = ""
+end_seg_3 = ""
+end_seg_3_1 = ""
+end_seg_3_10 = ""
+end_seg_3_2 = ""
+end_seg_3_3 = ""
+end_seg_3_4 = ""
+end_seg_3_5 = ""
+end_seg_3_6 = ""
+end_seg_3_7 = ""
+end_seg_3_8 = ""
+end_seg_3_9 = ""
+end_seg_4 = ""
+end_seg_4_1 = ""
+end_seg_4_10 = ""
+end_seg_4_2 = ""
+end_seg_4_3 = ""
+end_seg_4_4 = ""
+end_seg_4_5 = ""
+end_seg_4_6 = ""
+end_seg_4_7 = ""
+end_seg_4_8 = ""
+end_seg_4_9 = ""
+end_seg_5 = ""
+end_seg_5_1 = ""
+end_seg_5_10 = ""
+end_seg_5_2 = ""
+end_seg_5_3 = ""
+end_seg_5_4 = ""
+end_seg_5_5 = ""
+end_seg_5_6 = ""
+end_seg_5_7 = ""
+end_seg_5_8 = ""
+end_seg_5_9 = ""
+end_seg_6 = ""
+end_seg_7 = ""
+end_seg_7_1 = ""
+end_seg_7_10 = ""
+end_seg_7_2 = ""
+end_seg_7_3 = ""
+end_seg_7_4 = ""
+end_seg_7_5 = ""
+end_seg_7_6 = ""
+end_seg_7_7 = ""
+end_seg_7_8 = ""
+end_seg_7_9 = ""
+end_seg_8 = ""
+end_seg_8_1 = ""
+end_seg_8_10 = ""
+end_seg_8_2 = ""
+end_seg_8_3 = ""
+end_seg_8_4 = ""
+end_seg_8_5 = ""
+end_seg_8_6 = ""
+end_seg_8_7 = ""
+end_seg_8_8 = ""
+end_seg_8_9 = ""
+end_seg_9 = ""
+end_seg_9_1 = ""
+end_seg_9_10 = ""
+end_seg_9_2 = ""
+end_seg_9_3 = ""
+end_seg_9_4 = ""
+end_seg_9_5 = ""
+end_seg_9_6 = ""
+end_seg_9_7 = ""
+end_seg_9_8 = ""
+end_seg_9_9 = ""
+epsilon_0 = 10.0
+epsilon_1 = 1.0
+error_dih = 10
+expand = false
+expansion = 0.2
+fcc_ignc = false
+fin_bor_cool1_1 = 40.0
+fin_bor_cool1_2 = 40.0
+fin_bor_cool1_3 = 40.0
+fin_bor_cool1_4 = 40.0
+fin_bor_cool1_5 = 40.0
+fin_bor_cool2_1 = 40.0
+fin_bor_cool2_2 = 40.0
+fin_bor_cool2_3 = 40.0
+fin_bor_cool2_4 = 40.0
+fin_bor_cool2_5 = 40.0
+fin_bor_cool3_1 = 40.0
+fin_bor_cool3_2 = 40.0
+fin_bor_cool3_3 = 40.0
+fin_bor_cool3_4 = 40.0
+fin_bor_cool3_5 = 40.0
+fin_bor_hot_1 = 10.0
+fin_bor_hot_2 = 10.0
+fin_bor_hot_3 = 10.0
+fin_bor_hot_4 = 10.0
+fin_bor_hot_5 = 10.0
+fin_cen_cool1_1 = 10.0
+fin_cen_cool1_2 = 10.0
+fin_cen_cool1_3 = 10.0
+fin_cen_cool1_4 = 10.0
+fin_cen_cool1_5 = 10.0
+fin_cen_cool2_1 = 10.0
+fin_cen_cool2_2 = 10.0
+fin_cen_cool2_3 = 10.0
+fin_cen_cool2_4 = 10.0
+fin_cen_cool2_5 = 10.0
+fin_cen_cool3_1 = 10.0
+fin_cen_cool3_2 = 10.0
+fin_cen_cool3_3 = 10.0
+fin_cen_cool3_4 = 10.0
+fin_cen_cool3_5 = 10.0
+fin_cen_hot_1 = 2.5
+fin_cen_hot_2 = 2.5
+fin_cen_hot_3 = 2.5
+fin_cen_hot_4 = 2.5
+fin_cen_hot_5 = 2.5
+fin_cool2 = 1.0
+fin_cool3 = 1.0
+fin_rigid = 0.001
+firstwater = "yes"
+hbond_cool1 = 10
+hbond_cool2 = 50
+hbond_cool3 = 50
+hbond_firstit = 1
+hbond_hot = 10
+hbond_lastit = 2
+hbonds_on = false
+ini_bor_cool1_1 = 10.0
+ini_bor_cool1_2 = 10.0
+ini_bor_cool1_3 = 10.0
+ini_bor_cool1_4 = 10.0
+ini_bor_cool1_5 = 10.0
+ini_bor_cool2_1 = 40.0
+ini_bor_cool2_2 = 40.0
+ini_bor_cool2_3 = 40.0
+ini_bor_cool2_4 = 40.0
+ini_bor_cool2_5 = 40.0
+ini_bor_cool3_1 = 40.0
+ini_bor_cool3_2 = 40.0
+ini_bor_cool3_3 = 40.0
+ini_bor_cool3_4 = 40.0
+ini_bor_cool3_5 = 40.0
+ini_bor_hot_1 = 1.0
+ini_bor_hot_2 = 1.0
+ini_bor_hot_3 = 1.0
+ini_bor_hot_4 = 1.0
+ini_bor_hot_5 = 1.0
+ini_cen_cool1_1 = 2.5
+ini_cen_cool1_2 = 2.5
+ini_cen_cool1_3 = 2.5
+ini_cen_cool1_4 = 2.5
+ini_cen_cool1_5 = 2.5
+ini_cen_cool2_1 = 10.0
+ini_cen_cool2_2 = 10.0
+ini_cen_cool2_3 = 10.0
+ini_cen_cool2_4 = 10.0
+ini_cen_cool2_5 = 10.0
+ini_cen_cool3_1 = 10.0
+ini_cen_cool3_2 = 10.0
+ini_cen_cool3_3 = 10.0
+ini_cen_cool3_4 = 10.0
+ini_cen_cool3_5 = 10.0
+ini_cen_hot_1 = 0.25
+ini_cen_hot_2 = 0.25
+ini_cen_hot_3 = 0.25
+ini_cen_hot_4 = 0.25
+ini_cen_hot_5 = 0.25
+iniseed = 42
+init_cool2 = 0.001
+init_cool3 = 0.05
+initiosteps = 500
+init_rigid = 0.001
+int_10_10 = 1.0
+int_10_11 = 1.0
+int_10_12 = 1.0
+int_10_13 = 1.0
+int_10_14 = 1.0
+int_10_15 = 1.0
+int_10_16 = 1.0
+int_10_17 = 1.0
+int_10_18 = 1.0
+int_10_19 = 1.0
+int_10_1 = "N.A."
+int_10_20 = 1.0
+int_10_2 = "N.A."
+int_10_3 = "N.A."
+int_10_4 = "N.A."
+int_10_5 = "N.A."
+int_10_6 = "N.A."
+int_10_7 = "N.A."
+int_10_8 = "N.A."
+int_10_9 = "N.A."
+int_1_10 = 1.0
+int_1_1 = 1.0
+int_11_10 = "N.A."
+int_1_11 = 1.0
+int_11_11 = 1.0
+int_11_12 = 1.0
+int_11_13 = 1.0
+int_11_14 = 1.0
+int_11_15 = 1.0
+int_11_16 = 1.0
+int_11_17 = 1.0
+int_11_18 = 1.0
+int_11_19 = 1.0
+int_11_1 = "N.A."
+int_11_20 = 1.0
+int_1_12 = 1.0
+int_11_2 = "N.A."
+int_1_13 = 1.0
+int_11_3 = "N.A."
+int_1_14 = 1.0
+int_11_4 = "N.A."
+int_1_15 = 1.0
+int_11_5 = "N.A."
+int_1_16 = 1.0
+int_11_6 = "N.A."
+int_1_17 = 1.0
+int_11_7 = "N.A."
+int_1_18 = 1.0
+int_11_8 = "N.A."
+int_1_19 = 1.0
+int_11_9 = "N.A."
+int_1_20 = 1.0
+int_1_2 = 1.0
+int_12_10 = "N.A."
+int_12_11 = "N.A."
+int_12_12 = 1.0
+int_12_13 = 1.0
+int_12_14 = 1.0
+int_12_15 = 1.0
+int_12_16 = 1.0
+int_12_17 = 1.0
+int_12_18 = 1.0
+int_12_19 = 1.0
+int_12_1 = "N.A."
+int_12_20 = 1.0
+int_12_2 = "N.A."
+int_12_3 = "N.A."
+int_12_4 = "N.A."
+int_12_5 = "N.A."
+int_12_6 = "N.A."
+int_12_7 = "N.A."
+int_12_8 = "N.A."
+int_12_9 = "N.A."
+int_1_3 = 1.0
+int_13_10 = "N.A."
+int_13_11 = "N.A."
+int_13_12 = "N.A."
+int_13_13 = 1.0
+int_13_14 = 1.0
+int_13_15 = 1.0
+int_13_16 = 1.0
+int_13_17 = 1.0
+int_13_18 = 1.0
+int_13_19 = 1.0
+int_13_1 = "N.A."
+int_13_20 = 1.0
+int_13_2 = "N.A."
+int_13_3 = "N.A."
+int_13_4 = "N.A."
+int_13_5 = "N.A."
+int_13_6 = "N.A."
+int_13_7 = "N.A."
+int_13_8 = "N.A."
+int_13_9 = "N.A."
+int_1_4 = 1.0
+int_14_10 = "N.A."
+int_14_11 = "N.A."
+int_14_12 = "N.A."
+int_14_13 = "N.A."
+int_14_14 = 1.0
+int_14_15 = 1.0
+int_14_16 = 1.0
+int_14_17 = 1.0
+int_14_18 = 1.0
+int_14_19 = 1.0
+int_14_1 = "N.A."
+int_14_20 = 1.0
+int_14_2 = "N.A."
+int_14_3 = "N.A."
+int_14_4 = "N.A."
+int_14_5 = "N.A."
+int_14_6 = "N.A."
+int_14_7 = "N.A."
+int_14_8 = "N.A."
+int_14_9 = "N.A."
+int_1_5 = 1.0
+int_15_10 = "N.A."
+int_15_11 = "N.A."
+int_15_12 = "N.A."
+int_15_13 = "N.A."
+int_15_14 = "N.A."
+int_15_15 = 1.0
+int_15_16 = 1.0
+int_15_17 = 1.0
+int_15_18 = 1.0
+int_15_19 = 1.0
+int_15_20 = 1.0
+int_15_2 = "N.A."
+int_15_3 = "N.A."
+int_15_4 = "N.A."
+int_15_5 = "N.A."
+int_15_6 = "N.A."
+int_15_7 = "N.A."
+int_15_8 = "N.A."
+int_15_9 = "N.A."
+int_1_6 = 1.0
+int_16_10 = "N.A."
+int_16_11 = "N.A."
+int_16_12 = "N.A."
+int_16_13 = "N.A."
+int_16_14 = "N.A."
+int_16_15 = "N.A."
+int_16_16 = 1.0
+int_16_17 = 1.0
+int_16_18 = 1.0
+int_16_19 = 1.0
+int_16_1 = "N.A."
+int_16_20 = 1.0
+int_16_2 = "N.A."
+int_16_3 = "N.A."
+int_16_4 = "N.A."
+int_16_5 = "N.A."
+int_16_6 = "N.A."
+int_16_7 = "N.A."
+int_16_8 = "N.A."
+int_16_9 = "N.A."
+int_1_7 = 1.0
+int_17_10 = "N.A."
+int_17_11 = "N.A."
+int_17_12 = "N.A."
+int_17_13 = "N.A."
+int_17_14 = "N.A."
+int_17_15 = "N.A."
+int_17_16 = "N.A."
+int_17_17 = 1.0
+int_17_18 = 1.0
+int_17_19 = 1.0
+int_17_1 = "N.A."
+int_17_20 = 1.0
+int_17_2 = "N.A."
+int_17_3 = "N.A."
+int_17_4 = "N.A."
+int_17_5 = "N.A."
+int_17_6 = "N.A."
+int_17_7 = "N.A."
+int_17_8 = "N.A."
+int_17_9 = "N.A."
+int_1_8 = 1.0
+int_18_10 = "N.A."
+int_18_11 = "N.A."
+int_18_12 = "N.A."
+int_18_13 = "N.A."
+int_18_14 = "N.A."
+int_18_15 = "N.A."
+int_18_16 = "N.A."
+int_18_17 = "N.A."
+int_18_18 = 1.0
+int_18_19 = 1.0
+int_18_1 = "N.A."
+int_18_20 = 1.0
+int_18_2 = "N.A."
+int_18_3 = "N.A."
+int_18_4 = "N.A."
+int_18_5 = "N.A."
+int_18_6 = "N.A."
+int_18_7 = "N.A."
+int_18_8 = "N.A."
+int_18_9 = "N.A."
+int_1_9 = 1.0
+int_19_10 = "N.A."
+int_19_11 = "N.A."
+int_19_12 = "N.A."
+int_19_13 = "N.A."
+int_19_14 = "N.A."
+int_19_15 = "N.A."
+int_19_16 = "N.A."
+int_19_17 = "N.A."
+int_19_18 = "N.A."
+int_19_19 = 1.0
+int_19_1 = "N.A."
+int_19_20 = 1.0
+int_19_2 = "N.A."
+int_19_3 = "N.A."
+int_19_4 = "N.A."
+int_19_5 = "N.A."
+int_19_6 = "N.A."
+int_19_7 = "N.A."
+int_19_8 = "N.A."
+int_19_9 = "N.A."
+int_20_10 = "N.A."
+int_20_11 = "N.A."
+int_20_12 = "N.A."
+int_20_13 = "N.A."
+int_20_14 = "N.A."
+int_20_15 = "N.A."
+int_20_16 = "N.A."
+int_20_17 = "N.A."
+int_20_18 = "N.A."
+int_20_19 = "N.A."
+int_20_1 = "N.A."
+int_20_20 = 1.0
+int_20_2 = "N.A."
+int_20_3 = "N.A."
+int_20_4 = "N.A."
+int_20_5 = "N.A."
+int_20_6 = "N.A."
+int_20_7 = "N.A."
+int_20_8 = "N.A."
+int_20_9 = "N.A."
+int_2_10 = 1.0
+int_2_11 = 1.0
+int_2_12 = 1.0
+int_2_13 = 1.0
+int_2_14 = 1.0
+int_2_15 = 1.0
+int_2_16 = 1.0
+int_2_17 = 1.0
+int_2_18 = 1.0
+int_2_19 = 1.0
+int_2_1 = "N.A."
+int_2_20 = 1.0
+int_2_2 = 1.0
+int_2_3 = 1.0
+int_2_4 = 1.0
+int_2_5 = 1.0
+int_2_6 = 1.0
+int_2_7 = 1.0
+int_2_8 = 1.0
+int_2_9 = 1.0
+int_3_10 = 1.0
+int_3_11 = 1.0
+int_3_12 = 1.0
+int_3_13 = 1.0
+int_3_14 = 1.0
+int_3_15 = 1.0
+int_3_16 = 1.0
+int_3_17 = 1.0
+int_3_18 = 1.0
+int_3_19 = 1.0
+int_3_1 = "N.A."
+int_3_20 = 1.0
+int_3_2 = "N.A."
+int_3_3 = 1.0
+int_3_4 = 1.0
+int_3_5 = 1.0
+int_3_6 = 1.0
+int_3_7 = 1.0
+int_3_8 = 1.0
+int_3_9 = 1.0
+int_4_10 = 1.0
+int_4_11 = 1.0
+int_4_12 = 1.0
+int_4_13 = 1.0
+int_4_14 = 1.0
+int_4_15 = 1.0
+int_4_16 = 1.0
+int_4_17 = 1.0
+int_4_18 = 1.0
+int_4_19 = 1.0
+int_4_1 = "N.A."
+int_4_20 = 1.0
+int_4_2 = "N.A."
+int_4_3 = "N.A."
+int_4_4 = 1.0
+int_4_5 = 1.0
+int_4_6 = 1.0
+int_4_7 = 1.0
+int_4_8 = 1.0
+int_4_9 = 1.0
+int_5_10 = 1.0
+int_5_11 = 1.0
+int_5_12 = 1.0
+int_5_13 = 1.0
+int_5_14 = 1.0
+int_5_15 = 1.0
+int_5_16 = 1.0
+int_5_17 = 1.0
+int_5_18 = 1.0
+int_5_19 = 1.0
+int_5_1 = "N.A."
+int_5_20 = 1.0
+int_5_2 = "N.A."
+int_5_3 = "N.A."
+int_5_4 = "N.A."
+int_5_5 = 1.0
+int_5_6 = 1.0
+int_5_7 = 1.0
+int_5_8 = 1.0
+int_5_9 = 1.0
+int_6_10 = 1.0
+int_6_11 = 1.0
+int_6_12 = 1.0
+int_6_13 = 1.0
+int_6_14 = 1.0
+int_6_15 = 1.0
+int_6_16 = 1.0
+int_6_17 = 1.0
+int_6_18 = 1.0
+int_6_19 = 1.0
+int_6_1 = "N.A."
+int_6_20 = 1.0
+int_6_2 = "N.A."
+int_6_3 = "N.A."
+int_6_4 = "N.A."
+int_6_5 = "N.A."
+int_6_6 = 1.0
+int_6_7 = 1.0
+int_6_8 = 1.0
+int_6_9 = 1.0
+int_7_10 = 1.0
+int_7_11 = 1.0
+int_7_12 = 1.0
+int_7_13 = 1.0
+int_7_14 = 1.0
+int_7_15 = 1.0
+int_7_16 = 1.0
+int_7_17 = 1.0
+int_7_18 = 1.0
+int_7_19 = 1.0
+int_7_1 = "N.A."
+int_7_20 = 1.0
+int_7_2 = "N.A."
+int_7_3 = "N.A."
+int_7_4 = "N.A."
+int_7_5 = "N.A."
+int_7_6 = "N.A."
+int_7_7 = 1.0
+int_7_8 = 1.0
+int_7_9 = 1.0
+int_8_10 = 1.0
+int_8_11 = 1.0
+int_8_12 = 1.0
+int_8_13 = 1.0
+int_8_14 = 1.0
+int_8_15 = 1.0
+int_8_16 = 1.0
+int_8_17 = 1.0
+int_8_18 = 1.0
+int_8_19 = 1.0
+int_8_1 = "N.A."
+int_8_20 = 1.0
+int_8_2 = "N.A."
+int_8_3 = "N.A."
+int_8_4 = "N.A."
+int_8_5 = "N.A."
+int_8_6 = "N.A."
+int_8_7 = "N.A."
+int_8_8 = 1.0
+int_8_9 = 1.0
+int_9_10 = 1.0
+int_9_11 = 1.0
+int_9_12 = 1.0
+int_9_13 = 1.0
+int_9_14 = 1.0
+int_9_15 = 1.0
+int_9_16 = 1.0
+int_9_17 = 1.0
+int_9_18 = 1.0
+int_9_19 = 1.0
+int_9_1 = "N.A."
+int_9_20 = 1.0
+int_9_2 = "N.A."
+int_9_3 = "N.A."
+int_9_4 = "N.A."
+int_9_5 = "N.A."
+int_9_6 = "N.A."
+int_9_7 = "N.A."
+int_9_8 = "N.A."
+int_9_9 = 1.0
+inter_rigid = 1.0
+kcont = 1.0
+keepwater = false
+kncs = 1.0
+krg_cool1 = 100.0
+krg_cool2 = 100.0
+krg_cool3 = 100.0
+krg_hot = 100.0
+ksurf = 1.0
+ksym = 10.0
+kzres = 10.0
+ncs_end1_1 = ""
+ncs_end1_2 = ""
+ncs_end1_3 = ""
+ncs_end1_4 = ""
+ncs_end1_5 = ""
+ncs_end2_1 = ""
+ncs_end2_2 = ""
+ncs_end2_3 = ""
+ncs_end2_4 = ""
+ncs_end2_5 = ""
+ncs_on = false
+ncs_seg1_1 = ""
+ncs_seg1_2 = ""
+ncs_seg1_3 = ""
+ncs_seg1_4 = ""
+ncs_seg1_5 = ""
+ncs_seg2_1 = ""
+ncs_seg2_2 = ""
+ncs_seg2_3 = ""
+ncs_seg2_4 = ""
+ncs_seg2_5 = ""
+ncs_sta1_1 = ""
+ncs_sta1_2 = ""
+ncs_sta1_3 = ""
+ncs_sta1_4 = ""
+ncs_sta1_5 = ""
+ncs_sta2_1 = ""
+ncs_sta2_2 = ""
+ncs_sta2_3 = ""
+ncs_sta2_4 = ""
+ncs_sta2_5 = ""
+ncvpart = 2
+nfle_1 = 0
+nfle_10 = 0
+nfle_11 = 0
+nfle_12 = 0
+nfle_13 = 0
+nfle_14 = 0
+nfle_15 = 0
+nfle_16 = 0
+nfle_17 = 0
+nfle_18 = 0
+nfle_19 = 0
+nfle_2 = 0
+nfle_20 = 0
+nfle_3 = 0
+nfle_4 = 0
+nfle_5 = 0
+nfle_6 = 0
+nfle_7 = 0
+nfle_8 = 0
+nfle_9 = 0
+noecv = false
+nseg_10 = -1
+nseg_1 = -1
+nseg_11 = -1
+nseg_12 = -1
+nseg_13 = -1
+nseg_14 = -1
+nseg_15 = -1
+nseg_16 = -1
+nseg_17 = -1
+nseg_18 = -1
+nseg_19 = -1
+nseg_20 = -1
+nseg_2 = -1
+nseg_3 = -1
+nseg_4 = -1
+nseg_5 = -1
+nseg_6 = -1
+nseg_7 = -1
+nseg_8 = -1
+nseg_9 = -1
+ntrials = 5
+numc2sym = 0
+numc3sym = 0
+numc4sym = 0
+numc5sym = 0
+numc6sym = 0
+numdani = 0
+numncs = 0
+numpcs = 0
+numrdc = 0
+nums3sym = 0
+numzres = 0
+nx = 32
+ny = 32
+nz = 32
+par_nonbonded = "OPLSX"
+pcs_choice_10 = "NO"
+pcs_choice_1 = "NO"
+pcs_choice_2 = "NO"
+pcs_choice_3 = "NO"
+pcs_choice_4 = "NO"
+pcs_choice_5 = "NO"
+pcs_choice_6 = "NO"
+pcs_choice_7 = "NO"
+pcs_choice_8 = "NO"
+pcs_choice_9 = "NO"
+pcs_cool1_10 = 100.0
+pcs_cool1_1 = 100.0
+pcs_cool1_2 = 100.0
+pcs_cool1_3 = 100.0
+pcs_cool1_4 = 100.0
+pcs_cool1_5 = 100.0
+pcs_cool1_6 = 100.0
+pcs_cool1_7 = 100.0
+pcs_cool1_8 = 100.0
+pcs_cool1_9 = 100.0
+pcs_cool2_10 = 100.0
+pcs_cool2_1 = 100.0
+pcs_cool2_2 = 100.0
+pcs_cool2_3 = 100.0
+pcs_cool2_4 = 100.0
+pcs_cool2_5 = 100.0
+pcs_cool2_6 = 100.0
+pcs_cool2_7 = 100.0
+pcs_cool2_8 = 100.0
+pcs_cool2_9 = 100.0
+pcs_cool3_10 = 100.0
+pcs_cool3_1 = 100.0
+pcs_cool3_2 = 100.0
+pcs_cool3_3 = 100.0
+pcs_cool3_4 = 100.0
+pcs_cool3_5 = 100.0
+pcs_cool3_6 = 100.0
+pcs_cool3_7 = 100.0
+pcs_cool3_8 = 100.0
+pcs_cool3_9 = 100.0
+pcs_d_10 = 10000
+pcs_d_1 = 10000
+pcs_d_2 = 10000
+pcs_d_3 = 10000
+pcs_d_4 = 10000
+pcs_d_5 = 10000
+pcs_d_6 = 10000
+pcs_d_7 = 10000
+pcs_d_8 = 10000
+pcs_d_9 = 10000
+pcs_firstIt_1 = 0
+pcs_firstIt_10 = 0
+pcs_firstIt_2 = 0
+pcs_firstIt_3 = 0
+pcs_firstIt_4 = 0
+pcs_firstIt_5 = 0
+pcs_firstIt_6 = 0
+pcs_firstIt_7 = 0
+pcs_firstIt_8 = 0
+pcs_firstIt_9 = 0
+pcs_hot_10 = 100.0
+pcs_hot_1 = 100.0
+pcs_hot_2 = 100.0
+pcs_hot_3 = 100.0
+pcs_hot_4 = 100.0
+pcs_hot_5 = 100.0
+pcs_hot_6 = 100.0
+pcs_hot_7 = 100.0
+pcs_hot_8 = 100.0
+pcs_hot_9 = 100.0
+pcs_lastIt_10 = 2
+pcs_lastIt_1 = 2
+pcs_lastIt_2 = 2
+pcs_lastIt_3 = 2
+pcs_lastIt_4 = 2
+pcs_lastIt_5 = 2
+pcs_lastIt_6 = 2
+pcs_lastIt_7 = 2
+pcs_lastIt_8 = 2
+pcs_lastIt_9 = 2
+pcs_r_10 = 1000
+pcs_r_1 = 1000
+pcs_r_2 = 1000
+pcs_r_3 = 1000
+pcs_r_4 = 1000
+pcs_r_5 = 1000
+pcs_r_6 = 1000
+pcs_r_7 = 1000
+pcs_r_8 = 1000
+pcs_r_9 = 1000
+ranair = false
+randangle = 6
+randorien = true
+rdc_choice_1 = "NO"
+rdc_choice_2 = "NO"
+rdc_choice_3 = "NO"
+rdc_choice_4 = "NO"
+rdc_choice_5 = "NO"
+rdc_cool1_1 = 0.02
+rdc_cool1_2 = 0.2
+rdc_cool1_3 = 0.2
+rdc_cool1_4 = 1.0
+rdc_cool1_5 = 1.0
+rdc_cool2_1 = 0.2
+rdc_cool2_2 = 1.0
+rdc_cool2_3 = 1.0
+rdc_cool2_4 = 1.0
+rdc_cool2_5 = 1.0
+rdc_cool3_1 = 0.2
+rdc_cool3_2 = 1.0
+rdc_cool3_3 = 1.0
+rdc_cool3_4 = 1.0
+rdc_cool3_5 = 1.0
+rdc_d_1 = -11.49
+rdc_d_2 = 8.0
+rdc_d_3 = 8.0
+rdc_d_4 = 8.0
+rdc_d_5 = 8.0
+rdc_firstIt_1 = 2
+rdc_firstIt_2 = 0
+rdc_firstIt_3 = 1
+rdc_firstIt_4 = 0
+rdc_firstIt_5 = 0
+rdc_hot_1 = 0.001
+rdc_hot_2 = 0.01
+rdc_hot_3 = 0.01
+rdc_hot_4 = 0.1
+rdc_hot_5 = 0.1
+rdc_lastIt_1 = 2
+rdc_lastIt_2 = 1
+rdc_lastIt_3 = 1
+rdc_lastIt_4 = 2
+rdc_lastIt_5 = 2
+rdc_r_1 = 0.057
+rdc_r_2 = 0.4
+rdc_r_3 = 0.4
+rdc_r_4 = 0.4
+rdc_r_5 = 0.4
+rebuildcplx = false
+rgrest = false
+rgsele = "all"
+rgtarg = 17.78
+rigidmini = true
+rigidtrans = true
+rotate180_it0 = true
+rotate180_it1 = false
+runana = "cluster"
+s3sym_end1_1 = ""
+s3sym_end1_2 = ""
+s3sym_end1_3 = ""
+s3sym_end1_4 = ""
+s3sym_end2_1 = ""
+s3sym_end2_2 = ""
+s3sym_end2_3 = ""
+s3sym_end2_4 = ""
+s3sym_end3_1 = ""
+s3sym_end3_2 = ""
+s3sym_end3_3 = ""
+s3sym_end3_4 = ""
+s3sym_seg1_1 = ""
+s3sym_seg1_2 = ""
+s3sym_seg1_3 = ""
+s3sym_seg1_4 = ""
+s3sym_seg2_1 = ""
+s3sym_seg2_2 = ""
+s3sym_seg2_3 = ""
+s3sym_seg2_4 = ""
+s3sym_seg3_1 = ""
+s3sym_seg3_2 = ""
+s3sym_seg3_3 = ""
+s3sym_seg3_4 = ""
+s3sym_sta1_1 = ""
+s3sym_sta1_2 = ""
+s3sym_sta1_3 = ""
+s3sym_sta1_4 = ""
+s3sym_sta2_1 = ""
+s3sym_sta2_2 = ""
+s3sym_sta2_3 = ""
+s3sym_sta2_4 = ""
+s3sym_sta3_1 = ""
+s3sym_sta3_2 = ""
+s3sym_sta3_3 = ""
+s3sym_sta3_4 = ""
+skip_struc = 0
+solvate_method = "db"
+solvent = "water"
+solvshell = false
+ssdihed = "none"
+start_fle_10_1 = ""
+start_fle_10_2 = ""
+start_fle_10_3 = ""
+start_fle_10_4 = ""
+start_fle_10_5 = ""
+start_fle_1_1 = ""
+start_fle_11_1 = ""
+start_fle_11_2 = ""
+start_fle_11_3 = ""
+start_fle_11_4 = ""
+start_fle_11_5 = ""
+start_fle_1_2 = ""
+start_fle_12_1 = ""
+start_fle_12_2 = ""
+start_fle_12_3 = ""
+start_fle_12_4 = ""
+start_fle_12_5 = ""
+start_fle_1_3 = ""
+start_fle_13_1 = ""
+start_fle_13_2 = ""
+start_fle_13_3 = ""
+start_fle_13_4 = ""
+start_fle_13_5 = ""
+start_fle_1_4 = ""
+start_fle_14_1 = ""
+start_fle_14_2 = ""
+start_fle_14_3 = ""
+start_fle_14_4 = ""
+start_fle_14_5 = ""
+start_fle_1_5 = ""
+start_fle_15_1 = ""
+start_fle_15_2 = ""
+start_fle_15_3 = ""
+start_fle_15_4 = ""
+start_fle_15_5 = ""
+start_fle_16_1 = ""
+start_fle_16_2 = ""
+start_fle_16_3 = ""
+start_fle_16_4 = ""
+start_fle_16_5 = ""
+start_fle_17_1 = ""
+start_fle_17_2 = ""
+start_fle_17_3 = ""
+start_fle_17_4 = ""
+start_fle_17_5 = ""
+start_fle_18_1 = ""
+start_fle_18_2 = ""
+start_fle_18_3 = ""
+start_fle_18_4 = ""
+start_fle_18_5 = ""
+start_fle_19_1 = ""
+start_fle_19_2 = ""
+start_fle_19_3 = ""
+start_fle_19_4 = ""
+start_fle_19_5 = ""
+start_fle_20_1 = ""
+start_fle_20_2 = ""
+start_fle_20_3 = ""
+start_fle_20_4 = ""
+start_fle_20_5 = ""
+start_fle_2_1 = ""
+start_fle_2_2 = ""
+start_fle_2_3 = ""
+start_fle_2_4 = ""
+start_fle_2_5 = ""
+start_fle_3_1 = ""
+start_fle_3_2 = ""
+start_fle_3_3 = ""
+start_fle_3_4 = ""
+start_fle_3_5 = ""
+start_fle_4_1 = ""
+start_fle_4_2 = ""
+start_fle_4_3 = ""
+start_fle_4_4 = ""
+start_fle_4_5 = ""
+start_fle_5_1 = ""
+start_fle_5_2 = ""
+start_fle_5_3 = ""
+start_fle_5_4 = ""
+start_fle_5_5 = ""
+start_fle_6_1 = ""
+start_fle_6_2 = ""
+start_fle_6_3 = ""
+start_fle_6_4 = ""
+start_fle_6_5 = ""
+start_fle_7_1 = ""
+start_fle_7_2 = ""
+start_fle_7_3 = ""
+start_fle_7_4 = ""
+start_fle_7_5 = ""
+start_fle_8_1 = ""
+start_fle_8_2 = ""
+start_fle_8_3 = ""
+start_fle_8_4 = ""
+start_fle_8_5 = ""
+start_fle_9_1 = ""
+start_fle_9_2 = ""
+start_fle_9_3 = ""
+start_fle_9_4 = ""
+start_fle_9_5 = ""
+start_seg_1 = ""
+start_seg_10 = ""
+start_seg_10_1 = ""
+start_seg_10_10 = ""
+start_seg_10_2 = ""
+start_seg_10_3 = ""
+start_seg_10_4 = ""
+start_seg_10_5 = ""
+start_seg_10_6 = ""
+start_seg_10_7 = ""
+start_seg_10_8 = ""
+start_seg_10_9 = ""
+start_seg_1_1 = ""
+start_seg_1_10 = ""
+start_seg_11_1 = ""
+start_seg_11_10 = ""
+start_seg_11_2 = ""
+start_seg_11_3 = ""
+start_seg_11_4 = ""
+start_seg_11_5 = ""
+start_seg_11_6 = ""
+start_seg_11_7 = ""
+start_seg_11_8 = ""
+start_seg_11_9 = ""
+start_seg_1_2 = ""
+start_seg_12_1 = ""
+start_seg_12_10 = ""
+start_seg_12_2 = ""
+start_seg_12_3 = ""
+start_seg_12_4 = ""
+start_seg_12_5 = ""
+start_seg_12_6 = ""
+start_seg_12_7 = ""
+start_seg_12_8 = ""
+start_seg_12_9 = ""
+start_seg_1_3 = ""
+start_seg_13_1 = ""
+start_seg_13_10 = ""
+start_seg_13_2 = ""
+start_seg_13_3 = ""
+start_seg_13_4 = ""
+start_seg_13_5 = ""
+start_seg_13_6 = ""
+start_seg_13_7 = ""
+start_seg_13_8 = ""
+start_seg_13_9 = ""
+start_seg_1_4 = ""
+start_seg_14_1 = ""
+start_seg_14_10 = ""
+start_seg_14_2 = ""
+start_seg_14_3 = ""
+start_seg_14_4 = ""
+start_seg_14_5 = ""
+start_seg_14_6 = ""
+start_seg_14_7 = ""
+start_seg_14_8 = ""
+start_seg_14_9 = ""
+start_seg_1_5 = ""
+start_seg_15_1 = ""
+start_seg_15_10 = ""
+start_seg_15_2 = ""
+start_seg_15_3 = ""
+start_seg_15_4 = ""
+start_seg_15_5 = ""
+start_seg_15_6 = ""
+start_seg_15_7 = ""
+start_seg_15_8 = ""
+start_seg_15_9 = ""
+start_seg_1_6 = ""
+start_seg_16_1 = ""
+start_seg_16_10 = ""
+start_seg_16_2 = ""
+start_seg_16_3 = ""
+start_seg_16_4 = ""
+start_seg_16_5 = ""
+start_seg_16_6 = ""
+start_seg_16_7 = ""
+start_seg_16_8 = ""
+start_seg_16_9 = ""
+start_seg_1_7 = ""
+start_seg_17_1 = ""
+start_seg_17_10 = ""
+start_seg_17_2 = ""
+start_seg_17_3 = ""
+start_seg_17_4 = ""
+start_seg_17_5 = ""
+start_seg_17_6 = ""
+start_seg_17_7 = ""
+start_seg_17_8 = ""
+start_seg_17_9 = ""
+start_seg_1_8 = ""
+start_seg_18_1 = ""
+start_seg_18_10 = ""
+start_seg_18_2 = ""
+start_seg_18_3 = ""
+start_seg_18_4 = ""
+start_seg_18_5 = ""
+start_seg_18_6 = ""
+start_seg_18_7 = ""
+start_seg_18_8 = ""
+start_seg_18_9 = ""
+start_seg_1_9 = ""
+start_seg_19_1 = ""
+start_seg_19_10 = ""
+start_seg_19_2 = ""
+start_seg_19_3 = ""
+start_seg_19_4 = ""
+start_seg_19_5 = ""
+start_seg_19_6 = ""
+start_seg_19_7 = ""
+start_seg_19_8 = ""
+start_seg_19_9 = ""
+start_seg_2 = ""
+start_seg_20_1 = ""
+start_seg_20_10 = ""
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+start_seg_20_3 = ""
+start_seg_20_4 = ""
+start_seg_20_5 = ""
+start_seg_20_6 = ""
+start_seg_20_7 = ""
+start_seg_20_8 = ""
+start_seg_20_9 = ""
+start_seg_2_1 = ""
+start_seg_2_10 = ""
+start_seg_2_2 = ""
+start_seg_2_3 = ""
+start_seg_2_4 = ""
+start_seg_2_5 = ""
+start_seg_2_6 = ""
+start_seg_2_7 = ""
+start_seg_2_8 = ""
+start_seg_2_9 = ""
+start_seg_3 = ""
+start_seg_3_1 = ""
+start_seg_3_10 = ""
+start_seg_3_2 = ""
+start_seg_3_3 = ""
+start_seg_3_4 = ""
+start_seg_3_5 = ""
+start_seg_3_6 = ""
+start_seg_3_7 = ""
+start_seg_3_8 = ""
+start_seg_3_9 = ""
+start_seg_4 = ""
+start_seg_4_1 = ""
+start_seg_4_10 = ""
+start_seg_4_2 = ""
+start_seg_4_3 = ""
+start_seg_4_4 = ""
+start_seg_4_5 = ""
+start_seg_4_6 = ""
+start_seg_4_7 = ""
+start_seg_4_8 = ""
+start_seg_4_9 = ""
+start_seg_5 = ""
+start_seg_5_1 = ""
+start_seg_5_10 = ""
+start_seg_5_2 = ""
+start_seg_5_3 = ""
+start_seg_5_4 = ""
+start_seg_5_5 = ""
+start_seg_5_6 = ""
+start_seg_5_7 = ""
+start_seg_5_8 = ""
+start_seg_5_9 = ""
+start_seg_6 = ""
+start_seg_7 = ""
+start_seg_7_1 = ""
+start_seg_7_10 = ""
+start_seg_7_2 = ""
+start_seg_7_3 = ""
+start_seg_7_4 = ""
+start_seg_7_5 = ""
+start_seg_7_6 = ""
+start_seg_7_7 = ""
+start_seg_7_8 = ""
+start_seg_7_9 = ""
+start_seg_8 = ""
+start_seg_8_1 = ""
+start_seg_8_10 = ""
+start_seg_8_2 = ""
+start_seg_8_3 = ""
+start_seg_8_4 = ""
+start_seg_8_5 = ""
+start_seg_8_6 = ""
+start_seg_8_7 = ""
+start_seg_8_8 = ""
+start_seg_8_9 = ""
+start_seg_9 = ""
+start_seg_9_1 = ""
+start_seg_9_10 = ""
+start_seg_9_2 = ""
+start_seg_9_3 = ""
+start_seg_9_4 = ""
+start_seg_9_5 = ""
+start_seg_9_6 = ""
+start_seg_9_7 = ""
+start_seg_9_8 = ""
+start_seg_9_9 = ""
+structures_0 = 1000
+structures_1 = 200
+surfrest = false
+sym_on = false
+tadfactor = 8
+tadfinal1_t = 500
+tadfinal2_t = 50
+tadfinal3_t = 50
+tadhigh_t = 2000
+tadinit1_t = 2000
+tadinit2_t = 1000
+tadinit3_t = 1000
+timestep = 0.002
+transwater = true
+unamb_cool1 = 10
+unamb_cool2 = 50
+unamb_cool3 = 50
+unamb_firstit = 0
+unamb_hot = 10
+unamb_lastit = 2
+water_analysis = false
+watercoolsteps = 500
+waterdock = false
+waterensemble = 1
+waterheatsteps = 100
+water_randfrac = 0.0
+waterrefine = 200
+water_restraint_cutoff = 5.0
+water_restraint_initial = 5.0
+water_restraint_scale = 25.0
+watersteps = 1250
+water_surfcutoff = 8.0
+water_tokeep = 0.50
+w_bsa_0 = -0.01
+w_bsa_1 = -0.01
+w_bsa_2 = 0.0
+w_cdih_0 = 0.0
+w_cdih_1 = 0.0
+w_cdih_2 = 0.0
+w_dani_0 = 0.01
+w_dani_1 = 0.1
+w_dani_2 = 0.1
+w_deint_0 = 0.0
+w_deint_1 = 0.0
+w_deint_2 = 0.0
+w_desolv_0 = 1.0
+w_desolv_1 = 1.0
+w_desolv_2 = 1.0
+w_dist_0 = 0.01
+w_dist_1 = 0.1
+w_dist_2 = 0.1
+w_elec_0 = 1.0
+w_elec_1 = 1.0
+w_elec_2 = 0.2
+w_lcc_0 = -400.0
+w_lcc_1 = -10000.0
+w_lcc_2 = -10000.0
+w_rg_0 = 0.1
+w_rg_1 = 1.0
+w_rg_2 = 1.0
+w_sani_0 = 0.1
+w_sani_1 = 0.1
+w_sani_2 = 0.1
+w_sym_0 = 0.1
+w_sym_1 = 0.1
+w_sym_2 = 0.1
+w_vdw_0 = 0.01
+w_vdw_1 = 1.0
+w_vdw_2 = 1.0
+w_vean_0 = 0.1
+w_vean_1 = 0.1
+w_vean_2 = 0.1
+w_xpcs_0 = 0.1
+w_xpcs_1 = 0.1
+w_xpcs_2 = 0.1
+w_xrdc_0 = 0.1
+w_xrdc_1 = 0.1
+w_xrdc_2 = 0.1
+w_zres_0 = 0.1
+w_zres_1 = 0.1
+w_zres_2 = 0.1
+xcom_10 = 0.0
+xcom_11 = 0.0
+xcom_1 = 12.3
+xcom_12 = 0.0
+xcom_13 = 0.0
+xcom_14 = 0.0
+xcom_15 = 0.0
+xcom_16 = 0.0
+xcom_17 = 0.0
+xcom_18 = 0.0
+xcom_19 = 0.0
+xcom_20 = 0.0
+xcom_2 = 12.7
+xcom_3 = 0.0
+xcom_4 = 0.0
+xcom_5 = 0.0
+xcom_6 = 0.0
+xcom_7 = 0.0
+xcom_8 = 0.0
+xcom_9 = 0.0
+xlength = 80.0
+ycom_10 = 0.0
+ycom_1 = 0.8
+ycom_11 = 0.0
+ycom_12 = 0.0
+ycom_13 = 0.0
+ycom_14 = 0.0
+ycom_15 = 0.0
+ycom_16 = 0.0
+ycom_17 = 0.0
+ycom_18 = 0.0
+ycom_19 = 0.0
+ycom_20 = 0.0
+ycom_2 = -3.4
+ycom_3 = 0.0
+ycom_4 = 0.0
+ycom_5 = 0.0
+ycom_6 = 0.0
+ycom_7 = 0.0
+ycom_8 = 0.0
+ycom_9 = 0.0
+ylength = 80.0
+zcom_10 = 0.0
+zcom_11 = 0.0
+zcom_12 = 0.0
+zcom_13 = 0.0
+zcom_14 = 0.0
+zcom_15 = 0.0
+zcom_16 = 0.0
+zcom_17 = 0.0
+zcom_18 = 0.0
+zcom_19 = 0.0
+zcom_1 = 9.2
+zcom_20 = 0.0
+zcom_2 = 29.7
+zcom_3 = 0.0
+zcom_4 = 0.0
+zcom_5 = 0.0
+zcom_6 = 0.0
+zcom_7 = 0.0
+zcom_8 = 0.0
+zcom_9 = 0.0
+zlength = 80.0
+zres_end_1 = ""
+zres_end_10 = ""
+zres_end_2 = ""
+zres_end_3 = ""
+zres_end_4 = ""
+zres_end_5 = ""
+zres_end_6 = ""
+zres_end_7 = ""
+zres_end_8 = ""
+zres_end_9 = ""
+zresmax = 0.0
+zresmin = 0.0
+zres_on = false
+zres_seg_1 = ""
+zres_seg_10 = ""
+zres_seg_2 = ""
+zres_seg_3 = ""
+zres_seg_4 = ""
+zres_seg_5 = ""
+zres_seg_6 = ""
+zres_seg_7 = ""
+zres_seg_8 = ""
+zres_seg_9 = ""
+zres_sta_1 = ""
+zres_sta_10 = ""
+zres_sta_2 = ""
+zres_sta_3 = ""
+zres_sta_4 = ""
+zres_sta_5 = ""
+zres_sta_6 = ""
+zres_sta_7 = ""
+zres_sta_8 = ""
+zres_sta_9 = ""
+zres_type_1 = ""
+zres_type_10 = ""
+zres_type_2 = ""
+zres_type_3 = ""
+zres_type_4 = ""
+zres_type_5 = ""
+zres_type_6 = ""
+zres_type_7 = ""
+zres_type_8 = ""
+zres_type_9 = ""
+air_scaling = false
+tot_unamb = 25
+tot_amb = 0
+mrswi_hot = 0.5
+mrswi_cool1 = 0.5
+mrswi_cool2 = 0.5
+mrswi_cool3 = 0.5
+rswi_hot = 0.5
+rswi_cool1 = 0.5
+rswi_cool2 = 0.5
+rswi_cool3 = 0.5
+masy_hot = -1.0
+masy_cool1 = -1.0
+masy_cool2 = -0.1
+masy_cool3 = -0.1
+asy_hot = 1.0
+asy_cool1 = 1.0
+asy_cool2 = 0.1
+asy_cool3 = 0.1
+delenph = true
+dihedflag = true
+dna_rest_file = ""
+protein_ss_rest_all = ""
+protein_ss_restraints_alpha = ""
+protein_ss_restraints_alpha_beta = ""
diff --git a/src/haddock/modules/rigidbody/cns/rotation180.cns b/src/haddock/modules/rigidbody/cns/rotation180.cns
new file mode 100644
index 000000000..6444b33e0
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/rotation180.cns
@@ -0,0 +1,115 @@
+! rotation180.cns
+! Perform a 180 degree rotation around a vector perpendicular to
+! the interface of the complex
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+
+ eval($distcu = 5.0)
+ eval($rotate180 = 180.0)
+ eval($xa = 0.0)
+ eval($ya = 0.0)
+ eval($za = 0.0)
+ eval($xb = 0.0)
+ eval($zb = 0.0)
+ eval($zb = 0.0)
+
+ show aver (x) (segid $Toppar.prot_segid_$nchain1 and ((segid $Toppar.prot_segid_$nchain2) around $distcu))
+ evaluate ($xa = $result)
+ show aver (y) (segid $Toppar.prot_segid_$nchain1 and ((segid $Toppar.prot_segid_$nchain2) around $distcu))
+ evaluate ($ya = $result)
+ show aver (z) (segid $Toppar.prot_segid_$nchain1 and ((segid $Toppar.prot_segid_$nchain2) around $distcu))
+ evaluate ($za = $result)
+ show aver (x) (segid $Toppar.prot_segid_$nchain2 and ((segid $Toppar.prot_segid_$nchain1) around $distcu))
+ evaluate ($xb = $result)
+ show aver (y) (segid $Toppar.prot_segid_$nchain2 and ((segid $Toppar.prot_segid_$nchain1) around $distcu))
+ evaluate ($yb = $result)
+ show aver (z) (segid $Toppar.prot_segid_$nchain2 and ((segid $Toppar.prot_segid_$nchain1) around $distcu))
+ evaluate ($zb = $result)
+ eval($xdiff=$xa-$xb)
+ eval($ydiff=$ya-$yb)
+ eval($zdiff=$za-$zb)
+ eval($rnorm=$xdiff**2+$ydiff**2+$zdiff**2)
+
+ if ($rnorm > 0.0) then
+
+ coor
+ rotate sele= (segid $Toppar.prot_segid_$nchain2 or segid $watersegname_$nchain2 and not name MAP)
+ center=($xa $ya $za)
+ axis ($xdiff $ydiff $zdiff)
+ $rotate180
+ end
+
+ fix sele=(name OO) end
+
+ minimize rigid
+ eval ($nch1 = 0)
+ while ($nch1 < $data.ncomponents) loop nloop1
+ eval($nch1 = $nch1 + 1)
+ if ($Toppar.fix_origin_$nch1 eq false) then
+ group (segid $Toppar.prot_segid_$nch1 or segid $watersegname_$nch1 and not name MAP)
+ end if
+ translation=true
+ end loop nloop1
+ translation=true
+ nstep 250
+ nprint 10
+ end
+
+ minimize rigid
+ eval ($nch1 = 0)
+ while ($nch1 < $data.ncomponents) loop nloop1
+ eval($nch1 = $nch1 + 1)
+ if ($Toppar.fix_origin_$nch1 eq false) then
+ group (segid $Toppar.prot_segid_$nch1 or segid $watersegname_$nch1 and not name MAP)
+ end if
+ translation=true
+ end loop nloop1
+ translation=true
+ nstep 250
+ nprint 10
+ end
+
+ energy end
+
+ if ($anisotropy eq true) then
+ fix sele=(not all) end
+ fix sele=(name OO) end
+ minimize rigid
+ group (not (resn ANI or resn DAN or resn XAN or name MAP))
+ translation=false
+ for $id in id ((resn ANI or resn DAN or resn XAN) and name OO) loop miniani
+ group (byres(id $id))
+ translation=false
+ end loop miniani
+ translation=false
+ nstep 100
+ drop 10.0
+ nprint 10
+ end
+ minimize rigid
+ eval ($nch1 = 0)
+ while ($nch1 < $data.ncomponents) loop nloop1
+ eval($nch1 = $nch1 + 1)
+ if ($Toppar.fix_origin_$nch1 eq false) then
+ group (segid $Toppar.prot_segid_$nch1 or segid $watersegname_$nch1 and not name MAP)
+ end if
+ translation=true
+ end loop nloop1
+ for $id in id ((resn ANI or resn DAN or resn XAN) and name OO) loop miniani
+ group (byres(id $id))
+ translation=true
+ end loop miniani
+ translation=true
+ nstep 250
+ nprint 10
+ end
+ end if
+
+ end if
diff --git a/src/haddock/modules/rigidbody/cns/run.cns b/src/haddock/modules/rigidbody/cns/run.cns
new file mode 100644
index 000000000..77f7f7f0f
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/run.cns
@@ -0,0 +1,5309 @@
+! run.cns
+! The file containing all parameters for HADDOCK
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+module(
+iteration;
+filenames;
+data;
+iterations;
+saprotocol;
+refine;
+toppar;
+analysis;
+)
+
+{+ File: run.cns +}
+{+ Description: this file contains all necessary information to run HADDOCK. +}
+
+{+ Authors: Ezgi Karaca, Joao Rodrigues, Mikael Trellet, Alexandre Bonvin
+HADDOCK version 2.4
+Initially adapted from ARIA of Nilges and Linge +}
+
+{+ Please cite the following references when using this protocol: +}
+{+ reference: Cyril Dominguez, Rolf Boelens and Alexandre M.J.J. Bonvin (2003). HADDOCK: a protein-protein docking approach
+based on biochemical and/or biophysical information. J. Am. Chem. Soc. 125, 1731-1737.
+
+When using residual dipolar couplings in HADDOCK cite in addition:
+
A.D.J. van Dijk, D. Fushman and A.M.J.J. Bonvin (2005). Various strategies of using residual dipolar
+couplings in NMR-driven protein docking: Application to Lys48-linked di-ubiquitin and validation against
+15N-relaxation data. Proteins: Struc. Funct. & Bioinformatics, 60, 367-381.
+
+When using diffusion anisotropy data in HADDOCK cite in addition:
+
A.D.J. van Dijk, R. Kaptein, R. Boelens and A.M.J.J. Bonvin (2006). Combining NMR relaxation with
+chemical shift perturbation data to drive protein-protein docking. J. Biomol. NMR,
+34, 237-244.
+
+When using solvated docking in HADDOCK cite in addition:
+
A.D.J. van Dijk and A.M.J.J. Bonvin (2006). Solvated docking: introducing water into the modelling
+of biomolecular complexes. Bioinformatics, 22 2340-2347.
+
+When performing flexible protein-DNA docking using HADDOCK cite in addition:
+
M. van Dijk, A.D.J. van Dijk, V. Hsu, R. Boelens and A.M.J.J. Bonvin (2006).
+Information-driven Protein-DNA Docking using HADDOCK: it is a matter of flexibility.
+Nucl. Acids Res., 34 3317-3325.
+
+When performing the Nmolecule integrative modelling protocol please cite:
+
Ezgi Karaca, Joao P.G.L.M. Rodrigues, Andrea Graziadei, Alexandre M.J.J. Bonvin, Teresa Carlomagno (2017).
+An Integrative Framework for Structure Determination of Molecular Machines.
+Nature Methods, Advanced Online Publication.
++}
+
+{- Guidelines for using this file:
+ - all strings must be quoted by double-quotes
+ - logical variables (true/false) are not quoted
+ - do not remove any evaluate statements from the file
+ - pathnames should not exceed 80 characters -}
+{- begin block parameter definition -} define(
+
+
+{======== number of molecules for docking ==================}
+{* number of components *}
+{===>} ncomponents=2;
+
+
+
+{======================= filenames =========================}
+{* the name of your current project *}
+{* this will be used as name for the generated structures *}
+{===>} fileroot="e2a-hpr";
+
+{* RUN directory *}
+{* the absolute path of your current run, e.g. /home/haddock/run1*}
+{===>} run_dir="/home/abonvin/haddock_git/haddock2.4/examples/e2a-hpr/run1";
+{* PDB file of molecule 1 *}
+{===>} prot_coor_mol1="e2aP_1F3G.pdb";
+{* PSF file of molecule 1 *}
+{===>} prot_psf_mol1="e2aP_1F3G.psf";
+{* segid of molecule 1 *}
+{===>} prot_segid_mol1="A";
+{* fileroot of molecule 1 *}
+{===>} prot_root_mol1="e2aP_1F3G";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol1=false;
+{* Is molecule 1 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol1=false;
+{* Is molecule 1 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol1=false;
+{* Is molecule 1 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol1=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol1=false;
+
+{* PDB file of molecule 2 *}
+{===>} prot_coor_mol2="hpr_1.pdb";
+{* PSF file of molecule 2 *}
+{===>} prot_psf_mol2="hpr_1.psf";
+{* segid file of molecule 2 *}
+{===>} prot_segid_mol2="B";
+{* fileroot of molecule 2 *}
+{===>} prot_root_mol2="hpr_1";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol2=false;
+{* Is molecule 2 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol2=false;
+{* Is molecule 2 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol2=false;
+{* Is molecule 2 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol2=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol2=false;
+
+{* PDB file of molecule 3 *}
+{===>} prot_coor_mol3="";
+{* PSF file of molecule 3 *}
+{===>} prot_psf_mol3="";
+{* segid file of molecule 3 *}
+{===>} prot_segid_mol3="C";
+{* fileroot of molecule 3 *}
+{===>} prot_root_mol3="";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol3=false;
+{* Is molecule 3 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol3=false;
+{* Is molecule 3 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol3=false;
+{* Is molecule 3 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol3=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol3=false;
+
+{* PDB file of molecule 4 *}
+{===>} prot_coor_mol4="";
+{* PSF file of molecule 4 *}
+{===>} prot_psf_mol4="";
+{* segid file of molecule 4 *}
+{===>} prot_segid_mol4="D";
+{* fileroot of molecule 4 *}
+{===>} prot_root_mol4="";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol4=false;
+{* Is molecule 4 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol4=false;
+{* Is molecule 4 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol4=false;
+{* Is molecule 4 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol4=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol4=false;
+
+{* PDB file of molecule 5 *}
+{===>} prot_coor_mol5="";
+{* PSF file of molecule 5 *}
+{===>} prot_psf_mol5="";
+{* segid file of molecule 5 *}
+{===>} prot_segid_mol5="E";
+{* fileroot of molecule 5 *}
+{===>} prot_root_mol5="";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol5=false;
+{* Is molecule 5 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol5=false;
+{* Is molecule 5 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol5=false;
+{* Is molecule 5 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol5=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol5=false;
+
+{* PDB file of molecule 6 *}
+{===>} prot_coor_mol6="";
+{* PSF file of molecule 6 *}
+{===>} prot_psf_mol6="";
+{* segid file of molecule 6 *}
+{===>} prot_segid_mol6="F";
+{* fileroot of molecule 6 *}
+{===>} prot_root_mol6="";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol6=false;
+{* Is molecule 6 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol6=false;
+{* Is molecule 6 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol6=false;
+{* Is molecule 6 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol6=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol6=false;
+
+{* PDB file of molecule 7 *}
+{===>} prot_coor_mol7="";
+{* PSF file of molecule 7 *}
+{===>} prot_psf_mol7="";
+{* segid file of molecule 7 *}
+{===>} prot_segid_mol7="G";
+{* fileroot of molecule 7 *}
+{===>} prot_root_mol7="";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol7=false;
+{* Is molecule 7 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol7=false;
+{* Is molecule 7 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol7=false;
+{* Is molecule 7 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol7=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol7=false;
+
+{* PDB file of molecule 8 *}
+{===>} prot_coor_mol8="";
+{* PSF file of molecule 8 *}
+{===>} prot_psf_mol8="";
+{* segid file of molecule 8 *}
+{===>} prot_segid_mol8="H";
+{* fileroot of molecule 8 *}
+{===>} prot_root_mol8="";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol8=false;
+{* Is molecule 8 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol8=false;
+{* Is molecule 8 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol8=false;
+{* Is molecule 8 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol8=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol8=false;
+
+{* PDB file of molecule 9 *}
+{===>} prot_coor_mol9="";
+{* PSF file of molecule 9 *}
+{===>} prot_psf_mol9="";
+{* segid file of molecule 9 *}
+{===>} prot_segid_mol9="I";
+{* fileroot of molecule 9 *}
+{===>} prot_root_mol9="";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol9=false;
+{* Is molecule 9 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol9=false;
+{* Is molecule 9 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol9=false;
+{* Is molecule 9 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol9=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol9=false;
+
+{* PDB file of molecule 10 *}
+{===>} prot_coor_mol10="";
+{* PSF file of molecule 10 *}
+{===>} prot_psf_mol10="";
+{* segid file of molecule 10 *}
+{===>} prot_segid_mol10="J";
+{* fileroot of molecule 10 *}
+{===>} prot_root_mol10="";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol10=false;
+{* Is molecule 10 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol10=false;
+{* Is molecule 10 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol10=false;
+{* Is molecule 10 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol10=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol10=false;
+
+{* PDB file of molecule 11 *}
+{===>} prot_coor_mol11="";
+{* PSF file of molecule 11 *}
+{===>} prot_psf_mol11="";
+{* segid file of molecule 11 *}
+{===>} prot_segid_mol11="K";
+{* fileroot of molecule 11 *}
+{===>} prot_root_mol11="";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol11=false;
+{* Is molecule 11 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol11=false;
+{* Is molecule 11 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol11=false;
+{* Is molecule 11 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol11=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol11=false;
+
+{* PDB file of molecule 12 *}
+{===>} prot_coor_mol12="";
+{* PSF file of molecule 12 *}
+{===>} prot_psf_mol12="";
+{* segid file of molecule 12 *}
+{===>} prot_segid_mol12="L";
+{* fileroot of molecule 12 *}
+{===>} prot_root_mol12="";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol12=false;
+{* Is molecule 12 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol12=false;
+{* Is molecule 12 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol12=false;
+{* Is molecule 12 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol12=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol12=false;
+
+{===>} prot_coor_mol13="";
+{* PSF file of molecule 13 *}
+{===>} prot_psf_mol13="";
+{* segid file of molecule 13 *}
+{===>} prot_segid_mol13="M";
+{* fileroot of molecule 13 *}
+{===>} prot_root_mol13="";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol13=false;
+{* Is molecule 13 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol13=false;
+{* Is molecule 13 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol13=false;
+{* Is molecule 13 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol13=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol13=false;
+
+{===>} prot_coor_mol14="";
+{* PSF file of molecule 14 *}
+{===>} prot_psf_mol14="";
+{* segid file of molecule 14 *}
+{===>} prot_segid_mol14="N";
+{* fileroot of molecule 14 *}
+{===>} prot_root_mol14="";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol14=false;
+{* Is molecule 14 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol14=false;
+{* Is molecule 14 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol14=false;
+{* Is molecule 14 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol14=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol14=false;
+
+{===>} prot_coor_mol15="";
+{* PSF file of molecule 15 *}
+{===>} prot_psf_mol15="";
+{* segid file of molecule 15 *}
+{===>} prot_segid_mol15="O";
+{* fileroot of molecule 15 *}
+{===>} prot_root_mol15="";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol15=false;
+{* Is molecule 15 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol15=false;
+{* Is molecule 15 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol15=false;
+{* Is molecule 15 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol15=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol15=false;
+
+{===>} prot_coor_mol16="";
+{* PSF file of molecule 16 *}
+{===>} prot_psf_mol16="";
+{* segid file of molecule 16 *}
+{===>} prot_segid_mol16="P";
+{* fileroot of molecule 16 *}
+{===>} prot_root_mol16="";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol16=false;
+{* Is molecule 16 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol16=false;
+{* Is molecule 16 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol16=false;
+{* Is molecule 16 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol16=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol16=false;
+
+{===>} prot_coor_mol17="";
+{* PSF file of molecule 17 *}
+{===>} prot_psf_mol17="";
+{* segid file of molecule 17 *}
+{===>} prot_segid_mol17="Q";
+{* fileroot of molecule 17 *}
+{===>} prot_root_mol17="";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol17=false;
+{* Is molecule 17 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol17=false;
+{* Is molecule 17 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol17=false;
+{* Is molecule 17 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol17=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol17=false;
+
+
+{===>} prot_coor_mol18="";
+{* PSF file of molecule 18 *}
+{===>} prot_psf_mol18="";
+{* segid file of molecule 18 *}
+{===>} prot_segid_mol18="R";
+{* fileroot of molecule 18 *}
+{===>} prot_root_mol18="";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol18=false;
+{* Is molecule 18 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol18=false;
+{* Is molecule 18 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol18=false;
+{* Is molecule 18 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol18=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol18=false;
+
+{===>} prot_coor_mol19="";
+{* PSF file of molecule 19 *}
+{===>} prot_psf_mol19="";
+{* segid file of molecule 19 *}
+{===>} prot_segid_mol19="S";
+{* fileroot of molecule 19 *}
+{===>} prot_root_mol19="";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol19=false;
+{* Is molecule 19 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol19=false;
+{* Is molecule 19 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol19=false;
+{* Is molecule 19 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol19=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol19=false;
+
+{===>} prot_coor_mol20="";
+{* PSF file of molecule 20 *}
+{===>} prot_psf_mol20="";
+{* segid file of molecule 20 *}
+{===>} prot_segid_mol20="T";
+{* fileroot of molecule 20 *}
+{===>} prot_root_mol20="";
+{* Fix Molecule at Origin during it0 *}
+{+ choice: true false +}
+{===>} fix_origin_mol20=false;
+{* Is molecule 20 DNA? *}
+{+ choice: true false +}
+{===>} dna_mol20=false;
+{* Is molecule 20 a cyclic peptide? *}
+{+ choice: true false +}
+{===>} cyclicpept_mol20=false;
+{* Is molecule 20 a shape? *}
+{+ choice: true false +}
+{===>} shape_mol20=false;
+{* Coarse grained molecule? *}
+{+ choice: true false +}
+{===>} cg_mol20=false;
+
+{* Remove non-polar hydrogens? *}
+{+ choice: true false +}
+{===>} delenph=true;
+
+{* HADDOCK directory *}
+{* the absolute path of the HADDOCK program files *}
+{===>} haddock_dir="/home/abonvin/haddock_git/haddock2.4";
+
+{* Logfile directory *}
+{* specify a directory for the large CNS log files *}
+{===>} temptrash_dir="/home/abonvin/haddock_git/haddock2.4/examples/e2a-hpr/run1";
+
+
+{==================== histidine patches =====================}
+{* Automatically define histidine protonation state based on energetics *}
+{===>} autohis=true;
+
+{* Patch to change doubly protonated HIS to singly protonated histidine (HD1) *}
+{* just give the residue number of the histidines for the HISD patch, set them to zero if you don't want them *}
+
+{* Number of HISD for molecule 1 *}
+{===>} numhisd_1=0;
+
+{===>} hisd_1_1=0;
+{===>} hisd_1_2=0;
+{===>} hisd_1_3=0;
+{===>} hisd_1_4=0;
+{===>} hisd_1_5=0;
+{===>} hisd_1_6=0;
+{===>} hisd_1_7=0;
+{===>} hisd_1_8=0;
+{===>} hisd_1_9=0;
+{===>} hisd_1_10=0;
+{===>} hisd_1_11=0;
+{===>} hisd_1_12=0;
+{===>} hisd_1_13=0;
+{===>} hisd_1_14=0;
+{===>} hisd_1_15=0;
+{===>} hisd_1_16=0;
+{===>} hisd_1_17=0;
+{===>} hisd_1_18=0;
+{===>} hisd_1_19=0;
+{===>} hisd_1_20=0;
+{===>} hisd_1_21=0;
+{===>} hisd_1_22=0;
+{===>} hisd_1_23=0;
+{===>} hisd_1_24=0;
+{===>} hisd_1_25=0;
+
+{* Number of HISD for molecule 2 *}
+{===>} numhisd_2=0;
+
+{===>} hisd_2_1=0;
+{===>} hisd_2_2=0;
+{===>} hisd_2_3=0;
+{===>} hisd_2_4=0;
+{===>} hisd_2_5=0;
+{===>} hisd_2_6=0;
+{===>} hisd_2_7=0;
+{===>} hisd_2_8=0;
+{===>} hisd_2_9=0;
+{===>} hisd_2_10=0;
+{===>} hisd_2_11=0;
+{===>} hisd_2_12=0;
+{===>} hisd_2_13=0;
+{===>} hisd_2_14=0;
+{===>} hisd_2_15=0;
+{===>} hisd_2_16=0;
+{===>} hisd_2_17=0;
+{===>} hisd_2_18=0;
+{===>} hisd_2_19=0;
+{===>} hisd_2_20=0;
+{===>} hisd_2_21=0;
+{===>} hisd_2_22=0;
+{===>} hisd_2_23=0;
+{===>} hisd_2_24=0;
+{===>} hisd_2_25=0;
+
+{* Number of HISD for molecule 3 *}
+{===>} numhisd_3=0;
+
+{===>} hisd_3_1=0;
+{===>} hisd_3_2=0;
+{===>} hisd_3_3=0;
+{===>} hisd_3_4=0;
+{===>} hisd_3_5=0;
+{===>} hisd_3_6=0;
+{===>} hisd_3_7=0;
+{===>} hisd_3_8=0;
+{===>} hisd_3_9=0;
+{===>} hisd_3_10=0;
+{===>} hisd_3_11=0;
+{===>} hisd_3_12=0;
+{===>} hisd_3_13=0;
+{===>} hisd_3_14=0;
+{===>} hisd_3_15=0;
+{===>} hisd_3_16=0;
+{===>} hisd_3_17=0;
+{===>} hisd_3_18=0;
+{===>} hisd_3_19=0;
+{===>} hisd_3_20=0;
+{===>} hisd_3_21=0;
+{===>} hisd_3_22=0;
+{===>} hisd_3_23=0;
+{===>} hisd_3_24=0;
+{===>} hisd_3_25=0;
+
+{* Number of HISD for molecule 4 *}
+{===>} numhisd_4=0;
+
+{===>} hisd_4_1=0;
+{===>} hisd_4_2=0;
+{===>} hisd_4_3=0;
+{===>} hisd_4_4=0;
+{===>} hisd_4_5=0;
+{===>} hisd_4_6=0;
+{===>} hisd_4_7=0;
+{===>} hisd_4_8=0;
+{===>} hisd_4_9=0;
+{===>} hisd_4_10=0;
+{===>} hisd_4_11=0;
+{===>} hisd_4_12=0;
+{===>} hisd_4_13=0;
+{===>} hisd_4_14=0;
+{===>} hisd_4_15=0;
+{===>} hisd_4_16=0;
+{===>} hisd_4_17=0;
+{===>} hisd_4_18=0;
+{===>} hisd_4_19=0;
+{===>} hisd_4_20=0;
+{===>} hisd_4_21=0;
+{===>} hisd_4_22=0;
+{===>} hisd_4_23=0;
+{===>} hisd_4_24=0;
+{===>} hisd_4_25=0;
+
+{* Number of HISD for molecule 5 *}
+{===>} numhisd_5=0;
+
+{===>} hisd_5_1=0;
+{===>} hisd_5_2=0;
+{===>} hisd_5_3=0;
+{===>} hisd_5_4=0;
+{===>} hisd_5_5=0;
+{===>} hisd_5_6=0;
+{===>} hisd_5_7=0;
+{===>} hisd_5_8=0;
+{===>} hisd_5_9=0;
+{===>} hisd_5_10=0;
+{===>} hisd_5_11=0;
+{===>} hisd_5_12=0;
+{===>} hisd_5_13=0;
+{===>} hisd_5_14=0;
+{===>} hisd_5_15=0;
+{===>} hisd_5_16=0;
+{===>} hisd_5_17=0;
+{===>} hisd_5_18=0;
+{===>} hisd_5_19=0;
+{===>} hisd_5_20=0;
+{===>} hisd_5_21=0;
+{===>} hisd_5_22=0;
+{===>} hisd_5_23=0;
+{===>} hisd_5_24=0;
+{===>} hisd_5_25=0;
+
+{* Number of HISD for molecule 6 *}
+{===>} numhisd_6=0;
+
+{===>} hisd_6_1=0;
+{===>} hisd_6_2=0;
+{===>} hisd_6_3=0;
+{===>} hisd_6_4=0;
+{===>} hisd_6_5=0;
+{===>} hisd_6_6=0;
+{===>} hisd_6_7=0;
+{===>} hisd_6_8=0;
+{===>} hisd_6_9=0;
+{===>} hisd_6_10=0;
+{===>} hisd_6_11=0;
+{===>} hisd_6_12=0;
+{===>} hisd_6_13=0;
+{===>} hisd_6_14=0;
+{===>} hisd_6_15=0;
+{===>} hisd_6_16=0;
+{===>} hisd_6_17=0;
+{===>} hisd_6_18=0;
+{===>} hisd_6_19=0;
+{===>} hisd_6_20=0;
+{===>} hisd_6_21=0;
+{===>} hisd_6_22=0;
+{===>} hisd_6_23=0;
+{===>} hisd_6_24=0;
+{===>} hisd_6_25=0;
+
+{* Number of HISD for molecule 7 *}
+{===>} numhisd_7=0;
+
+{===>} hisd_7_1=0;
+{===>} hisd_7_2=0;
+{===>} hisd_7_3=0;
+{===>} hisd_7_4=0;
+{===>} hisd_7_5=0;
+{===>} hisd_7_6=0;
+{===>} hisd_7_7=0;
+{===>} hisd_7_8=0;
+{===>} hisd_7_9=0;
+{===>} hisd_7_10=0;
+{===>} hisd_7_11=0;
+{===>} hisd_7_12=0;
+{===>} hisd_7_13=0;
+{===>} hisd_7_14=0;
+{===>} hisd_7_15=0;
+{===>} hisd_7_16=0;
+{===>} hisd_7_17=0;
+{===>} hisd_7_18=0;
+{===>} hisd_7_19=0;
+{===>} hisd_7_20=0;
+{===>} hisd_7_21=0;
+{===>} hisd_7_22=0;
+{===>} hisd_7_23=0;
+{===>} hisd_7_24=0;
+{===>} hisd_7_25=0;
+
+{* Number of HISD for molecule 8 *}
+{===>} numhisd_8=0;
+
+{===>} hisd_8_1=0;
+{===>} hisd_8_2=0;
+{===>} hisd_8_3=0;
+{===>} hisd_8_4=0;
+{===>} hisd_8_5=0;
+{===>} hisd_8_6=0;
+{===>} hisd_8_7=0;
+{===>} hisd_8_8=0;
+{===>} hisd_8_9=0;
+{===>} hisd_8_10=0;
+{===>} hisd_8_11=0;
+{===>} hisd_8_12=0;
+{===>} hisd_8_13=0;
+{===>} hisd_8_14=0;
+{===>} hisd_8_15=0;
+{===>} hisd_8_16=0;
+{===>} hisd_8_17=0;
+{===>} hisd_8_18=0;
+{===>} hisd_8_19=0;
+{===>} hisd_8_20=0;
+{===>} hisd_8_21=0;
+{===>} hisd_8_22=0;
+{===>} hisd_8_23=0;
+{===>} hisd_8_24=0;
+{===>} hisd_8_25=0;
+
+{* Number of HISD for molecule 9 *}
+{===>} numhisd_9=0;
+
+{===>} hisd_9_1=0;
+{===>} hisd_9_2=0;
+{===>} hisd_9_3=0;
+{===>} hisd_9_4=0;
+{===>} hisd_9_5=0;
+{===>} hisd_9_6=0;
+{===>} hisd_9_7=0;
+{===>} hisd_9_8=0;
+{===>} hisd_9_9=0;
+{===>} hisd_9_10=0;
+{===>} hisd_9_11=0;
+{===>} hisd_9_12=0;
+{===>} hisd_9_13=0;
+{===>} hisd_9_14=0;
+{===>} hisd_9_15=0;
+{===>} hisd_9_16=0;
+{===>} hisd_9_17=0;
+{===>} hisd_9_18=0;
+{===>} hisd_9_19=0;
+{===>} hisd_9_20=0;
+{===>} hisd_9_21=0;
+{===>} hisd_9_22=0;
+{===>} hisd_9_23=0;
+{===>} hisd_9_24=0;
+{===>} hisd_9_25=0;
+
+{* Number of HISD for molecule 10 *}
+{===>} numhisd_10=0;
+
+{===>} hisd_10_1=0;
+{===>} hisd_10_2=0;
+{===>} hisd_10_3=0;
+{===>} hisd_10_4=0;
+{===>} hisd_10_5=0;
+{===>} hisd_10_6=0;
+{===>} hisd_10_7=0;
+{===>} hisd_10_8=0;
+{===>} hisd_10_9=0;
+{===>} hisd_10_10=0;
+{===>} hisd_10_11=0;
+{===>} hisd_10_12=0;
+{===>} hisd_10_13=0;
+{===>} hisd_10_14=0;
+{===>} hisd_10_15=0;
+{===>} hisd_10_16=0;
+{===>} hisd_10_17=0;
+{===>} hisd_10_18=0;
+{===>} hisd_10_19=0;
+{===>} hisd_10_20=0;
+{===>} hisd_10_21=0;
+{===>} hisd_10_22=0;
+{===>} hisd_10_23=0;
+{===>} hisd_10_24=0;
+{===>} hisd_10_25=0;
+
+{* Number of HISD for molecule 11 *}
+{===>} numhisd_11=0;
+
+{===>} hisd_11_1=0;
+{===>} hisd_11_2=0;
+{===>} hisd_11_3=0;
+{===>} hisd_11_4=0;
+{===>} hisd_11_5=0;
+{===>} hisd_11_6=0;
+{===>} hisd_11_7=0;
+{===>} hisd_11_8=0;
+{===>} hisd_11_9=0;
+{===>} hisd_11_10=0;
+{===>} hisd_11_11=0;
+{===>} hisd_11_12=0;
+{===>} hisd_11_13=0;
+{===>} hisd_11_14=0;
+{===>} hisd_11_15=0;
+{===>} hisd_11_16=0;
+{===>} hisd_11_17=0;
+{===>} hisd_11_18=0;
+{===>} hisd_11_19=0;
+{===>} hisd_11_20=0;
+{===>} hisd_11_21=0;
+{===>} hisd_11_22=0;
+{===>} hisd_11_23=0;
+{===>} hisd_11_24=0;
+{===>} hisd_11_25=0;
+
+{* Number of HISD for molecule 12 *}
+{===>} numhisd_12=0;
+
+{===>} hisd_12_1=0;
+{===>} hisd_12_2=0;
+{===>} hisd_12_3=0;
+{===>} hisd_12_4=0;
+{===>} hisd_12_5=0;
+{===>} hisd_12_6=0;
+{===>} hisd_12_7=0;
+{===>} hisd_12_8=0;
+{===>} hisd_12_9=0;
+{===>} hisd_12_10=0;
+{===>} hisd_12_11=0;
+{===>} hisd_12_12=0;
+{===>} hisd_12_13=0;
+{===>} hisd_12_14=0;
+{===>} hisd_12_15=0;
+{===>} hisd_12_16=0;
+{===>} hisd_12_17=0;
+{===>} hisd_12_18=0;
+{===>} hisd_12_19=0;
+{===>} hisd_12_20=0;
+{===>} hisd_12_21=0;
+{===>} hisd_12_22=0;
+{===>} hisd_12_23=0;
+{===>} hisd_12_24=0;
+{===>} hisd_12_25=0;
+
+{* Number of HISD for molecule 13 *}
+{===>} numhisd_13=0;
+
+{===>} hisd_13_1=0;
+{===>} hisd_13_2=0;
+{===>} hisd_13_3=0;
+{===>} hisd_13_4=0;
+{===>} hisd_13_5=0;
+{===>} hisd_13_6=0;
+{===>} hisd_13_7=0;
+{===>} hisd_13_8=0;
+{===>} hisd_13_9=0;
+{===>} hisd_13_10=0;
+{===>} hisd_13_11=0;
+{===>} hisd_13_12=0;
+{===>} hisd_13_13=0;
+{===>} hisd_13_14=0;
+{===>} hisd_13_15=0;
+{===>} hisd_13_16=0;
+{===>} hisd_13_17=0;
+{===>} hisd_13_18=0;
+{===>} hisd_13_19=0;
+{===>} hisd_13_20=0;
+{===>} hisd_13_21=0;
+{===>} hisd_13_22=0;
+{===>} hisd_13_23=0;
+{===>} hisd_13_24=0;
+{===>} hisd_13_25=0;
+
+{* Number of HISD for molecule 14 *}
+{===>} numhisd_14=0;
+
+{===>} hisd_14_1=0;
+{===>} hisd_14_2=0;
+{===>} hisd_14_3=0;
+{===>} hisd_14_4=0;
+{===>} hisd_14_5=0;
+{===>} hisd_14_6=0;
+{===>} hisd_14_7=0;
+{===>} hisd_14_8=0;
+{===>} hisd_14_9=0;
+{===>} hisd_14_10=0;
+{===>} hisd_14_11=0;
+{===>} hisd_14_12=0;
+{===>} hisd_14_13=0;
+{===>} hisd_14_14=0;
+{===>} hisd_14_15=0;
+{===>} hisd_14_16=0;
+{===>} hisd_14_17=0;
+{===>} hisd_14_18=0;
+{===>} hisd_14_19=0;
+{===>} hisd_14_20=0;
+{===>} hisd_14_21=0;
+{===>} hisd_14_22=0;
+{===>} hisd_14_23=0;
+{===>} hisd_14_24=0;
+{===>} hisd_14_25=0;
+
+{* Number of HISD for molecule 15 *}
+{===>} numhisd_15=0;
+
+{===>} hisd_15_1=0;
+{===>} hisd_15_2=0;
+{===>} hisd_15_3=0;
+{===>} hisd_15_4=0;
+{===>} hisd_15_5=0;
+{===>} hisd_15_6=0;
+{===>} hisd_15_7=0;
+{===>} hisd_15_8=0;
+{===>} hisd_15_9=0;
+{===>} hisd_15_10=0;
+{===>} hisd_15_11=0;
+{===>} hisd_15_12=0;
+{===>} hisd_15_13=0;
+{===>} hisd_15_14=0;
+{===>} hisd_15_15=0;
+{===>} hisd_15_16=0;
+{===>} hisd_15_17=0;
+{===>} hisd_15_18=0;
+{===>} hisd_15_19=0;
+{===>} hisd_15_20=0;
+{===>} hisd_15_21=0;
+{===>} hisd_15_22=0;
+{===>} hisd_15_23=0;
+{===>} hisd_15_24=0;
+{===>} hisd_15_25=0;
+
+{* Number of HISD for molecule 16 *}
+{===>} numhisd_16=0;
+
+{===>} hisd_16_1=0;
+{===>} hisd_16_2=0;
+{===>} hisd_16_3=0;
+{===>} hisd_16_4=0;
+{===>} hisd_16_5=0;
+{===>} hisd_16_6=0;
+{===>} hisd_16_7=0;
+{===>} hisd_16_8=0;
+{===>} hisd_16_9=0;
+{===>} hisd_16_10=0;
+{===>} hisd_16_11=0;
+{===>} hisd_16_12=0;
+{===>} hisd_16_13=0;
+{===>} hisd_16_14=0;
+{===>} hisd_16_15=0;
+{===>} hisd_16_16=0;
+{===>} hisd_16_17=0;
+{===>} hisd_16_18=0;
+{===>} hisd_16_19=0;
+{===>} hisd_16_20=0;
+{===>} hisd_16_21=0;
+{===>} hisd_16_22=0;
+{===>} hisd_16_23=0;
+{===>} hisd_16_24=0;
+{===>} hisd_16_25=0;
+
+{* Number of HISD for molecule 17 *}
+{===>} numhisd_17=0;
+
+{===>} hisd_17_1=0;
+{===>} hisd_17_2=0;
+{===>} hisd_17_3=0;
+{===>} hisd_17_4=0;
+{===>} hisd_17_5=0;
+{===>} hisd_17_6=0;
+{===>} hisd_17_7=0;
+{===>} hisd_17_8=0;
+{===>} hisd_17_9=0;
+{===>} hisd_17_10=0;
+{===>} hisd_17_11=0;
+{===>} hisd_17_12=0;
+{===>} hisd_17_13=0;
+{===>} hisd_17_14=0;
+{===>} hisd_17_15=0;
+{===>} hisd_17_16=0;
+{===>} hisd_17_17=0;
+{===>} hisd_17_18=0;
+{===>} hisd_17_19=0;
+{===>} hisd_17_20=0;
+{===>} hisd_17_21=0;
+{===>} hisd_17_22=0;
+{===>} hisd_17_23=0;
+{===>} hisd_17_24=0;
+{===>} hisd_17_25=0;
+
+{* Number of HISD for molecule 18 *}
+{===>} numhisd_18=0;
+
+{===>} hisd_18_1=0;
+{===>} hisd_18_2=0;
+{===>} hisd_18_3=0;
+{===>} hisd_18_4=0;
+{===>} hisd_18_5=0;
+{===>} hisd_18_6=0;
+{===>} hisd_18_7=0;
+{===>} hisd_18_8=0;
+{===>} hisd_18_9=0;
+{===>} hisd_18_10=0;
+{===>} hisd_18_11=0;
+{===>} hisd_18_12=0;
+{===>} hisd_18_13=0;
+{===>} hisd_18_14=0;
+{===>} hisd_18_15=0;
+{===>} hisd_18_16=0;
+{===>} hisd_18_17=0;
+{===>} hisd_18_18=0;
+{===>} hisd_18_19=0;
+{===>} hisd_18_20=0;
+{===>} hisd_18_21=0;
+{===>} hisd_18_22=0;
+{===>} hisd_18_23=0;
+{===>} hisd_18_24=0;
+{===>} hisd_18_25=0;
+
+{* Number of HISD for molecule 19 *}
+{===>} numhisd_19=0;
+
+{===>} hisd_19_1=0;
+{===>} hisd_19_2=0;
+{===>} hisd_19_3=0;
+{===>} hisd_19_4=0;
+{===>} hisd_19_5=0;
+{===>} hisd_19_6=0;
+{===>} hisd_19_7=0;
+{===>} hisd_19_8=0;
+{===>} hisd_19_9=0;
+{===>} hisd_19_10=0;
+{===>} hisd_19_11=0;
+{===>} hisd_19_12=0;
+{===>} hisd_19_13=0;
+{===>} hisd_19_14=0;
+{===>} hisd_19_15=0;
+{===>} hisd_19_16=0;
+{===>} hisd_19_17=0;
+{===>} hisd_19_18=0;
+{===>} hisd_19_19=0;
+{===>} hisd_19_20=0;
+{===>} hisd_19_21=0;
+{===>} hisd_19_22=0;
+{===>} hisd_19_23=0;
+{===>} hisd_19_24=0;
+{===>} hisd_19_25=0;
+
+{* Number of HISD for molecule 20 *}
+{===>} numhisd_20=0;
+
+{===>} hisd_20_1=0;
+{===>} hisd_20_2=0;
+{===>} hisd_20_3=0;
+{===>} hisd_20_4=0;
+{===>} hisd_20_5=0;
+{===>} hisd_20_6=0;
+{===>} hisd_20_7=0;
+{===>} hisd_20_8=0;
+{===>} hisd_20_9=0;
+{===>} hisd_20_10=0;
+{===>} hisd_20_11=0;
+{===>} hisd_20_12=0;
+{===>} hisd_20_13=0;
+{===>} hisd_20_14=0;
+{===>} hisd_20_15=0;
+{===>} hisd_20_16=0;
+{===>} hisd_20_17=0;
+{===>} hisd_20_18=0;
+{===>} hisd_20_19=0;
+{===>} hisd_20_20=0;
+{===>} hisd_20_21=0;
+{===>} hisd_20_22=0;
+{===>} hisd_20_23=0;
+{===>} hisd_20_24=0;
+{===>} hisd_20_25=0;
+
+{* Patch to change doubly protonated HIS to singly protonated histidine (HE1) *}
+{* just give the residue number of the histidines for the HISD patch, set them to zero if you don't want them *}
+
+{* Number of HISE for molecule 1 *}
+{===>} numhise_1=0;
+
+{===>} hise_1_1=0;
+{===>} hise_1_2=0;
+{===>} hise_1_3=0;
+{===>} hise_1_4=0;
+{===>} hise_1_5=0;
+{===>} hise_1_6=0;
+{===>} hise_1_7=0;
+{===>} hise_1_8=0;
+{===>} hise_1_9=0;
+{===>} hise_1_10=0;
+{===>} hise_1_11=0;
+{===>} hise_1_12=0;
+{===>} hise_1_13=0;
+{===>} hise_1_14=0;
+{===>} hise_1_15=0;
+{===>} hise_1_16=0;
+{===>} hise_1_17=0;
+{===>} hise_1_18=0;
+{===>} hise_1_19=0;
+{===>} hise_1_20=0;
+{===>} hise_1_21=0;
+{===>} hise_1_22=0;
+{===>} hise_1_23=0;
+{===>} hise_1_24=0;
+{===>} hise_1_25=0;
+
+{* Number of hise for molecule 2 *}
+{===>} numhise_2=0;
+
+{===>} hise_2_1=0;
+{===>} hise_2_2=0;
+{===>} hise_2_3=0;
+{===>} hise_2_4=0;
+{===>} hise_2_5=0;
+{===>} hise_2_6=0;
+{===>} hise_2_7=0;
+{===>} hise_2_8=0;
+{===>} hise_2_9=0;
+{===>} hise_2_10=0;
+{===>} hise_2_11=0;
+{===>} hise_2_12=0;
+{===>} hise_2_13=0;
+{===>} hise_2_14=0;
+{===>} hise_2_15=0;
+{===>} hise_2_16=0;
+{===>} hise_2_17=0;
+{===>} hise_2_18=0;
+{===>} hise_2_19=0;
+{===>} hise_2_20=0;
+{===>} hise_2_21=0;
+{===>} hise_2_22=0;
+{===>} hise_2_23=0;
+{===>} hise_2_24=0;
+{===>} hise_2_25=0;
+
+{* Number of hise for molecule 3 *}
+{===>} numhise_3=0;
+
+{===>} hise_3_1=0;
+{===>} hise_3_2=0;
+{===>} hise_3_3=0;
+{===>} hise_3_4=0;
+{===>} hise_3_5=0;
+{===>} hise_3_6=0;
+{===>} hise_3_7=0;
+{===>} hise_3_8=0;
+{===>} hise_3_9=0;
+{===>} hise_3_10=0;
+{===>} hise_3_11=0;
+{===>} hise_3_12=0;
+{===>} hise_3_13=0;
+{===>} hise_3_14=0;
+{===>} hise_3_15=0;
+{===>} hise_3_16=0;
+{===>} hise_3_17=0;
+{===>} hise_3_18=0;
+{===>} hise_3_19=0;
+{===>} hise_3_20=0;
+{===>} hise_3_21=0;
+{===>} hise_3_22=0;
+{===>} hise_3_23=0;
+{===>} hise_3_24=0;
+{===>} hise_3_25=0;
+
+{* Number of hise for molecule 4 *}
+{===>} numhise_4=0;
+
+{===>} hise_4_1=0;
+{===>} hise_4_2=0;
+{===>} hise_4_3=0;
+{===>} hise_4_4=0;
+{===>} hise_4_5=0;
+{===>} hise_4_6=0;
+{===>} hise_4_7=0;
+{===>} hise_4_8=0;
+{===>} hise_4_9=0;
+{===>} hise_4_10=0;
+{===>} hise_4_11=0;
+{===>} hise_4_12=0;
+{===>} hise_4_13=0;
+{===>} hise_4_14=0;
+{===>} hise_4_15=0;
+{===>} hise_4_16=0;
+{===>} hise_4_17=0;
+{===>} hise_4_18=0;
+{===>} hise_4_19=0;
+{===>} hise_4_20=0;
+{===>} hise_4_21=0;
+{===>} hise_4_22=0;
+{===>} hise_4_23=0;
+{===>} hise_4_24=0;
+{===>} hise_4_25=0;
+
+{* Number of hise for molecule 5 *}
+{===>} numhise_5=0;
+
+{===>} hise_5_1=0;
+{===>} hise_5_2=0;
+{===>} hise_5_3=0;
+{===>} hise_5_4=0;
+{===>} hise_5_5=0;
+{===>} hise_5_6=0;
+{===>} hise_5_7=0;
+{===>} hise_5_8=0;
+{===>} hise_5_9=0;
+{===>} hise_5_10=0;
+{===>} hise_5_11=0;
+{===>} hise_5_12=0;
+{===>} hise_5_13=0;
+{===>} hise_5_14=0;
+{===>} hise_5_15=0;
+{===>} hise_5_16=0;
+{===>} hise_5_17=0;
+{===>} hise_5_18=0;
+{===>} hise_5_19=0;
+{===>} hise_5_20=0;
+{===>} hise_5_21=0;
+{===>} hise_5_22=0;
+{===>} hise_5_23=0;
+{===>} hise_5_24=0;
+{===>} hise_5_25=0;
+
+{* Number of hise for molecule 6 *}
+{===>} numhise_6=0;
+
+{===>} hise_6_1=0;
+{===>} hise_6_2=0;
+{===>} hise_6_3=0;
+{===>} hise_6_4=0;
+{===>} hise_6_5=0;
+{===>} hise_6_6=0;
+{===>} hise_6_7=0;
+{===>} hise_6_8=0;
+{===>} hise_6_9=0;
+{===>} hise_6_10=0;
+{===>} hise_6_11=0;
+{===>} hise_6_12=0;
+{===>} hise_6_13=0;
+{===>} hise_6_14=0;
+{===>} hise_6_15=0;
+{===>} hise_6_16=0;
+{===>} hise_6_17=0;
+{===>} hise_6_18=0;
+{===>} hise_6_19=0;
+{===>} hise_6_20=0;
+{===>} hise_6_21=0;
+{===>} hise_6_22=0;
+{===>} hise_6_23=0;
+{===>} hise_6_24=0;
+{===>} hise_6_25=0;
+
+{* Number of hise for molecule 7 *}
+{===>} numhise_7=0;
+
+{===>} hise_7_1=0;
+{===>} hise_7_2=0;
+{===>} hise_7_3=0;
+{===>} hise_7_4=0;
+{===>} hise_7_5=0;
+{===>} hise_7_6=0;
+{===>} hise_7_7=0;
+{===>} hise_7_8=0;
+{===>} hise_7_9=0;
+{===>} hise_7_10=0;
+{===>} hise_7_11=0;
+{===>} hise_7_12=0;
+{===>} hise_7_13=0;
+{===>} hise_7_14=0;
+{===>} hise_7_15=0;
+{===>} hise_7_16=0;
+{===>} hise_7_17=0;
+{===>} hise_7_18=0;
+{===>} hise_7_19=0;
+{===>} hise_7_20=0;
+{===>} hise_7_21=0;
+{===>} hise_7_22=0;
+{===>} hise_7_23=0;
+{===>} hise_7_24=0;
+{===>} hise_7_25=0;
+
+{* Number of hise for molecule 8 *}
+{===>} numhise_8=0;
+
+{===>} hise_8_1=0;
+{===>} hise_8_2=0;
+{===>} hise_8_3=0;
+{===>} hise_8_4=0;
+{===>} hise_8_5=0;
+{===>} hise_8_6=0;
+{===>} hise_8_7=0;
+{===>} hise_8_8=0;
+{===>} hise_8_9=0;
+{===>} hise_8_10=0;
+{===>} hise_8_11=0;
+{===>} hise_8_12=0;
+{===>} hise_8_13=0;
+{===>} hise_8_14=0;
+{===>} hise_8_15=0;
+{===>} hise_8_16=0;
+{===>} hise_8_17=0;
+{===>} hise_8_18=0;
+{===>} hise_8_19=0;
+{===>} hise_8_20=0;
+{===>} hise_8_21=0;
+{===>} hise_8_22=0;
+{===>} hise_8_23=0;
+{===>} hise_8_24=0;
+{===>} hise_8_25=0;
+
+{* Number of hise for molecule 9 *}
+{===>} numhise_9=0;
+
+{===>} hise_9_1=0;
+{===>} hise_9_2=0;
+{===>} hise_9_3=0;
+{===>} hise_9_4=0;
+{===>} hise_9_5=0;
+{===>} hise_9_6=0;
+{===>} hise_9_7=0;
+{===>} hise_9_8=0;
+{===>} hise_9_9=0;
+{===>} hise_9_10=0;
+{===>} hise_9_11=0;
+{===>} hise_9_12=0;
+{===>} hise_9_13=0;
+{===>} hise_9_14=0;
+{===>} hise_9_15=0;
+{===>} hise_9_16=0;
+{===>} hise_9_17=0;
+{===>} hise_9_18=0;
+{===>} hise_9_19=0;
+{===>} hise_9_20=0;
+{===>} hise_9_21=0;
+{===>} hise_9_22=0;
+{===>} hise_9_23=0;
+{===>} hise_9_24=0;
+{===>} hise_9_25=0;
+
+{* Number of hise for molecule 10 *}
+{===>} numhise_10=0;
+
+{===>} hise_10_1=0;
+{===>} hise_10_2=0;
+{===>} hise_10_3=0;
+{===>} hise_10_4=0;
+{===>} hise_10_5=0;
+{===>} hise_10_6=0;
+{===>} hise_10_7=0;
+{===>} hise_10_8=0;
+{===>} hise_10_9=0;
+{===>} hise_10_10=0;
+{===>} hise_10_11=0;
+{===>} hise_10_12=0;
+{===>} hise_10_13=0;
+{===>} hise_10_14=0;
+{===>} hise_10_15=0;
+{===>} hise_10_16=0;
+{===>} hise_10_17=0;
+{===>} hise_10_18=0;
+{===>} hise_10_19=0;
+{===>} hise_10_20=0;
+{===>} hise_10_21=0;
+{===>} hise_10_22=0;
+{===>} hise_10_23=0;
+{===>} hise_10_24=0;
+{===>} hise_10_25=0;
+
+{* Number of hise for molecule 11 *}
+{===>} numhise_11=0;
+
+{===>} hise_11_1=0;
+{===>} hise_11_2=0;
+{===>} hise_11_3=0;
+{===>} hise_11_4=0;
+{===>} hise_11_5=0;
+{===>} hise_11_6=0;
+{===>} hise_11_7=0;
+{===>} hise_11_8=0;
+{===>} hise_11_9=0;
+{===>} hise_11_10=0;
+{===>} hise_11_11=0;
+{===>} hise_11_12=0;
+{===>} hise_11_13=0;
+{===>} hise_11_14=0;
+{===>} hise_11_15=0;
+{===>} hise_11_16=0;
+{===>} hise_11_17=0;
+{===>} hise_11_18=0;
+{===>} hise_11_19=0;
+{===>} hise_11_20=0;
+{===>} hise_11_21=0;
+{===>} hise_11_22=0;
+{===>} hise_11_23=0;
+{===>} hise_11_24=0;
+{===>} hise_11_25=0;
+
+{* Number of hise for molecule 12 *}
+{===>} numhise_12=0;
+
+{===>} hise_12_1=0;
+{===>} hise_12_2=0;
+{===>} hise_12_3=0;
+{===>} hise_12_4=0;
+{===>} hise_12_5=0;
+{===>} hise_12_6=0;
+{===>} hise_12_7=0;
+{===>} hise_12_8=0;
+{===>} hise_12_9=0;
+{===>} hise_12_10=0;
+{===>} hise_12_11=0;
+{===>} hise_12_12=0;
+{===>} hise_12_13=0;
+{===>} hise_12_14=0;
+{===>} hise_12_15=0;
+{===>} hise_12_16=0;
+{===>} hise_12_17=0;
+{===>} hise_12_18=0;
+{===>} hise_12_19=0;
+{===>} hise_12_20=0;
+{===>} hise_12_21=0;
+{===>} hise_12_22=0;
+{===>} hise_12_23=0;
+{===>} hise_12_24=0;
+{===>} hise_12_25=0;
+
+{* Number of hise for molecule 13 *}
+{===>} numhise_13=0;
+
+{===>} hise_13_1=0;
+{===>} hise_13_2=0;
+{===>} hise_13_3=0;
+{===>} hise_13_4=0;
+{===>} hise_13_5=0;
+{===>} hise_13_6=0;
+{===>} hise_13_7=0;
+{===>} hise_13_8=0;
+{===>} hise_13_9=0;
+{===>} hise_13_10=0;
+{===>} hise_13_11=0;
+{===>} hise_13_12=0;
+{===>} hise_13_13=0;
+{===>} hise_13_14=0;
+{===>} hise_13_15=0;
+{===>} hise_13_16=0;
+{===>} hise_13_17=0;
+{===>} hise_13_18=0;
+{===>} hise_13_19=0;
+{===>} hise_13_20=0;
+{===>} hise_13_21=0;
+{===>} hise_13_22=0;
+{===>} hise_13_23=0;
+{===>} hise_13_24=0;
+{===>} hise_13_25=0;
+
+{* Number of hise for molecule 14 *}
+{===>} numhise_14=0;
+
+{===>} hise_14_1=0;
+{===>} hise_14_2=0;
+{===>} hise_14_3=0;
+{===>} hise_14_4=0;
+{===>} hise_14_5=0;
+{===>} hise_14_6=0;
+{===>} hise_14_7=0;
+{===>} hise_14_8=0;
+{===>} hise_14_9=0;
+{===>} hise_14_10=0;
+{===>} hise_14_11=0;
+{===>} hise_14_12=0;
+{===>} hise_14_13=0;
+{===>} hise_14_14=0;
+{===>} hise_14_15=0;
+{===>} hise_14_16=0;
+{===>} hise_14_17=0;
+{===>} hise_14_18=0;
+{===>} hise_14_19=0;
+{===>} hise_14_20=0;
+{===>} hise_14_21=0;
+{===>} hise_14_22=0;
+{===>} hise_14_23=0;
+{===>} hise_14_24=0;
+{===>} hise_14_25=0;
+
+{* Number of hise for molecule 15 *}
+{===>} numhise_15=0;
+
+{===>} hise_15_1=0;
+{===>} hise_15_2=0;
+{===>} hise_15_3=0;
+{===>} hise_15_4=0;
+{===>} hise_15_5=0;
+{===>} hise_15_6=0;
+{===>} hise_15_7=0;
+{===>} hise_15_8=0;
+{===>} hise_15_9=0;
+{===>} hise_15_10=0;
+{===>} hise_15_11=0;
+{===>} hise_15_12=0;
+{===>} hise_15_13=0;
+{===>} hise_15_14=0;
+{===>} hise_15_15=0;
+{===>} hise_15_16=0;
+{===>} hise_15_17=0;
+{===>} hise_15_18=0;
+{===>} hise_15_19=0;
+{===>} hise_15_20=0;
+{===>} hise_15_21=0;
+{===>} hise_15_22=0;
+{===>} hise_15_23=0;
+{===>} hise_15_24=0;
+{===>} hise_15_25=0;
+
+{* Number of hise for molecule 16 *}
+{===>} numhise_16=0;
+
+{===>} hise_16_1=0;
+{===>} hise_16_2=0;
+{===>} hise_16_3=0;
+{===>} hise_16_4=0;
+{===>} hise_16_5=0;
+{===>} hise_16_6=0;
+{===>} hise_16_7=0;
+{===>} hise_16_8=0;
+{===>} hise_16_9=0;
+{===>} hise_16_10=0;
+{===>} hise_16_11=0;
+{===>} hise_16_12=0;
+{===>} hise_16_13=0;
+{===>} hise_16_14=0;
+{===>} hise_16_15=0;
+{===>} hise_16_16=0;
+{===>} hise_16_17=0;
+{===>} hise_16_18=0;
+{===>} hise_16_19=0;
+{===>} hise_16_20=0;
+{===>} hise_16_21=0;
+{===>} hise_16_22=0;
+{===>} hise_16_23=0;
+{===>} hise_16_24=0;
+{===>} hise_16_25=0;
+
+{* Number of hise for molecule 17 *}
+{===>} numhise_17=0;
+
+{===>} hise_17_1=0;
+{===>} hise_17_2=0;
+{===>} hise_17_3=0;
+{===>} hise_17_4=0;
+{===>} hise_17_5=0;
+{===>} hise_17_6=0;
+{===>} hise_17_7=0;
+{===>} hise_17_8=0;
+{===>} hise_17_9=0;
+{===>} hise_17_10=0;
+{===>} hise_17_11=0;
+{===>} hise_17_12=0;
+{===>} hise_17_13=0;
+{===>} hise_17_14=0;
+{===>} hise_17_15=0;
+{===>} hise_17_16=0;
+{===>} hise_17_17=0;
+{===>} hise_17_18=0;
+{===>} hise_17_19=0;
+{===>} hise_17_20=0;
+{===>} hise_17_21=0;
+{===>} hise_17_22=0;
+{===>} hise_17_23=0;
+{===>} hise_17_24=0;
+{===>} hise_17_25=0;
+
+{* Number of hise for molecule 18 *}
+{===>} numhise_18=0;
+
+{===>} hise_18_1=0;
+{===>} hise_18_2=0;
+{===>} hise_18_3=0;
+{===>} hise_18_4=0;
+{===>} hise_18_5=0;
+{===>} hise_18_6=0;
+{===>} hise_18_7=0;
+{===>} hise_18_8=0;
+{===>} hise_18_9=0;
+{===>} hise_18_10=0;
+{===>} hise_18_11=0;
+{===>} hise_18_12=0;
+{===>} hise_18_13=0;
+{===>} hise_18_14=0;
+{===>} hise_18_15=0;
+{===>} hise_18_16=0;
+{===>} hise_18_17=0;
+{===>} hise_18_18=0;
+{===>} hise_18_19=0;
+{===>} hise_18_20=0;
+{===>} hise_18_21=0;
+{===>} hise_18_22=0;
+{===>} hise_18_23=0;
+{===>} hise_18_24=0;
+{===>} hise_18_25=0;
+
+{* Number of hise for molecule 19 *}
+{===>} numhise_19=0;
+
+{===>} hise_19_1=0;
+{===>} hise_19_2=0;
+{===>} hise_19_3=0;
+{===>} hise_19_4=0;
+{===>} hise_19_5=0;
+{===>} hise_19_6=0;
+{===>} hise_19_7=0;
+{===>} hise_19_8=0;
+{===>} hise_19_9=0;
+{===>} hise_19_10=0;
+{===>} hise_19_11=0;
+{===>} hise_19_12=0;
+{===>} hise_19_13=0;
+{===>} hise_19_14=0;
+{===>} hise_19_15=0;
+{===>} hise_19_16=0;
+{===>} hise_19_17=0;
+{===>} hise_19_18=0;
+{===>} hise_19_19=0;
+{===>} hise_19_20=0;
+{===>} hise_19_21=0;
+{===>} hise_19_22=0;
+{===>} hise_19_23=0;
+{===>} hise_19_24=0;
+{===>} hise_19_25=0;
+
+{* Number of hise for molecule 20 *}
+{===>} numhise_20=0;
+
+{===>} hise_20_1=0;
+{===>} hise_20_2=0;
+{===>} hise_20_3=0;
+{===>} hise_20_4=0;
+{===>} hise_20_5=0;
+{===>} hise_20_6=0;
+{===>} hise_20_7=0;
+{===>} hise_20_8=0;
+{===>} hise_20_9=0;
+{===>} hise_20_10=0;
+{===>} hise_20_11=0;
+{===>} hise_20_12=0;
+{===>} hise_20_13=0;
+{===>} hise_20_14=0;
+{===>} hise_20_15=0;
+{===>} hise_20_16=0;
+{===>} hise_20_17=0;
+{===>} hise_20_18=0;
+{===>} hise_20_19=0;
+{===>} hise_20_20=0;
+{===>} hise_20_21=0;
+{===>} hise_20_22=0;
+{===>} hise_20_23=0;
+{===>} hise_20_24=0;
+{===>} hise_20_25=0;
+
+
+{========= Definition of semi-flexible interface ============}
+{* Define the interface of each molecule.*}
+{* Side-chains and backbone of these residues will be allowed to move during semi-flexible refinement*}
+
+{* number of semi-flexible segments for molecule 1 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_1=-1;
+
+{* Residues of molecule 1 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+
+{===>} start_seg_1_1="";
+{===>} end_seg_1_1="";
+{===>} start_seg_1_2="";
+{===>} end_seg_1_2="";
+{===>} start_seg_1_3="";
+{===>} end_seg_1_3="";
+{===>} start_seg_1_4="";
+{===>} end_seg_1_4="";
+{===>} start_seg_1_5="";
+{===>} end_seg_1_5="";
+{===>} start_seg_1_6="";
+{===>} end_seg_1_6="";
+{===>} start_seg_1_7="";
+{===>} end_seg_1_7="";
+{===>} start_seg_1_8="";
+{===>} end_seg_1_8="";
+{===>} start_seg_1_9="";
+{===>} end_seg_1_9="";
+{===>} start_seg_1_10="";
+{===>} end_seg_1_10="";
+
+{* number of semi-flexible segments for molecule 2 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_2=-1;
+
+{* Residues of molecule 2 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_2_1="";
+{===>} end_seg_2_1="";
+{===>} start_seg_2_2="";
+{===>} end_seg_2_2="";
+{===>} start_seg_2_3="";
+{===>} end_seg_2_3="";
+{===>} start_seg_2_4="";
+{===>} end_seg_2_4="";
+{===>} start_seg_2_5="";
+{===>} end_seg_2_5="";
+{===>} start_seg_2_6="";
+{===>} end_seg_2_6="";
+{===>} start_seg_2_7="";
+{===>} end_seg_2_7="";
+{===>} start_seg_2_8="";
+{===>} end_seg_2_8="";
+{===>} start_seg_2_9="";
+{===>} end_seg_2_9="";
+{===>} start_seg_2_10="";
+{===>} end_seg_2_10="";
+
+{* number of semi-flexible segments for molecule 3 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_3=-1;
+
+{* Residues of molecule 3 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_3_1="";
+{===>} end_seg_3_1="";
+{===>} start_seg_3_2="";
+{===>} end_seg_3_2="";
+{===>} start_seg_3_3="";
+{===>} end_seg_3_3="";
+{===>} start_seg_3_4="";
+{===>} end_seg_3_4="";
+{===>} start_seg_3_5="";
+{===>} end_seg_3_5="";
+{===>} start_seg_3_6="";
+{===>} end_seg_3_6="";
+{===>} start_seg_3_7="";
+{===>} end_seg_3_7="";
+{===>} start_seg_3_8="";
+{===>} end_seg_3_8="";
+{===>} start_seg_3_9="";
+{===>} end_seg_3_9="";
+{===>} start_seg_3_10="";
+{===>} end_seg_3_10="";
+
+{* number of semi-flexible segments for molecule 4 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_4=-1;
+
+{* Residues of molecule 4 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_4_1="";
+{===>} end_seg_4_1="";
+{===>} start_seg_4_2="";
+{===>} end_seg_4_2="";
+{===>} start_seg_4_3="";
+{===>} end_seg_4_3="";
+{===>} start_seg_4_4="";
+{===>} end_seg_4_4="";
+{===>} start_seg_4_5="";
+{===>} end_seg_4_5="";
+{===>} start_seg_4_6="";
+{===>} end_seg_4_6="";
+{===>} start_seg_4_7="";
+{===>} end_seg_4_7="";
+{===>} start_seg_4_8="";
+{===>} end_seg_4_8="";
+{===>} start_seg_4_9="";
+{===>} end_seg_4_9="";
+{===>} start_seg_4_10="";
+{===>} end_seg_4_10="";
+
+{* number of semi-flexible segments for molecule 5 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_5=-1;
+
+{* Residues of molecule 5 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_5_1="";
+{===>} end_seg_5_1="";
+{===>} start_seg_5_2="";
+{===>} end_seg_5_2="";
+{===>} start_seg_5_3="";
+{===>} end_seg_5_3="";
+{===>} start_seg_5_4="";
+{===>} end_seg_5_4="";
+{===>} start_seg_5_5="";
+{===>} end_seg_5_5="";
+{===>} start_seg_5_6="";
+{===>} end_seg_5_6="";
+{===>} start_seg_5_7="";
+{===>} end_seg_5_7="";
+{===>} start_seg_5_8="";
+{===>} end_seg_5_8="";
+{===>} start_seg_5_9="";
+{===>} end_seg_5_9="";
+{===>} start_seg_5_10="";
+{===>} end_seg_5_10="";
+
+{* number of semi-flexible segments for molecule 6 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_6=-1;
+
+{* Residues of molecule 6 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_1="";
+{===>} end_seg_1="";
+{===>} start_seg_2="";
+{===>} end_seg_2="";
+{===>} start_seg_3="";
+{===>} end_seg_3="";
+{===>} start_seg_4="";
+{===>} end_seg_4="";
+{===>} start_seg_5="";
+{===>} end_seg_5="";
+{===>} start_seg_6="";
+{===>} end_seg_6="";
+{===>} start_seg_7="";
+{===>} end_seg_7="";
+{===>} start_seg_8="";
+{===>} end_seg_8="";
+{===>} start_seg_9="";
+{===>} end_seg_9="";
+{===>} start_seg_10="";
+{===>} end_seg_10="";
+
+{* number of semi-flexible segments for molecule 7 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_7=-1;
+
+{* Residues of molecule 7 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_7_1="";
+{===>} end_seg_7_1="";
+{===>} start_seg_7_2="";
+{===>} end_seg_7_2="";
+{===>} start_seg_7_3="";
+{===>} end_seg_7_3="";
+{===>} start_seg_7_4="";
+{===>} end_seg_7_4="";
+{===>} start_seg_7_5="";
+{===>} end_seg_7_5="";
+{===>} start_seg_7_6="";
+{===>} end_seg_7_6="";
+{===>} start_seg_7_7="";
+{===>} end_seg_7_7="";
+{===>} start_seg_7_8="";
+{===>} end_seg_7_8="";
+{===>} start_seg_7_9="";
+{===>} end_seg_7_9="";
+{===>} start_seg_7_10="";
+{===>} end_seg_7_10="";
+
+{* number of semi-flexible segments for molecule 8 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_8=-1;
+
+{* Residues of molecule 8 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_8_1="";
+{===>} end_seg_8_1="";
+{===>} start_seg_8_2="";
+{===>} end_seg_8_2="";
+{===>} start_seg_8_3="";
+{===>} end_seg_8_3="";
+{===>} start_seg_8_4="";
+{===>} end_seg_8_4="";
+{===>} start_seg_8_5="";
+{===>} end_seg_8_5="";
+{===>} start_seg_8_6="";
+{===>} end_seg_8_6="";
+{===>} start_seg_8_7="";
+{===>} end_seg_8_7="";
+{===>} start_seg_8_8="";
+{===>} end_seg_8_8="";
+{===>} start_seg_8_9="";
+{===>} end_seg_8_9="";
+{===>} start_seg_8_10="";
+{===>} end_seg_8_10="";
+
+{* number of semi-flexible segments for molecule 9 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_9=-1;
+
+{* Residues of molecule 9 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_9_1="";
+{===>} end_seg_9_1="";
+{===>} start_seg_9_2="";
+{===>} end_seg_9_2="";
+{===>} start_seg_9_3="";
+{===>} end_seg_9_3="";
+{===>} start_seg_9_4="";
+{===>} end_seg_9_4="";
+{===>} start_seg_9_5="";
+{===>} end_seg_9_5="";
+{===>} start_seg_9_6="";
+{===>} end_seg_9_6="";
+{===>} start_seg_9_7="";
+{===>} end_seg_9_7="";
+{===>} start_seg_9_8="";
+{===>} end_seg_9_8="";
+{===>} start_seg_9_9="";
+{===>} end_seg_9_9="";
+{===>} start_seg_9_10="";
+{===>} end_seg_9_10="";
+
+{* number of semi-flexible segments for molecule 10 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_10=-1;
+
+{* Residues of molecule 10 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_10_1="";
+{===>} end_seg_10_1="";
+{===>} start_seg_10_2="";
+{===>} end_seg_10_2="";
+{===>} start_seg_10_3="";
+{===>} end_seg_10_3="";
+{===>} start_seg_10_4="";
+{===>} end_seg_10_4="";
+{===>} start_seg_10_5="";
+{===>} end_seg_10_5="";
+{===>} start_seg_10_6="";
+{===>} end_seg_10_6="";
+{===>} start_seg_10_7="";
+{===>} end_seg_10_7="";
+{===>} start_seg_10_8="";
+{===>} end_seg_10_8="";
+{===>} start_seg_10_9="";
+{===>} end_seg_10_9="";
+{===>} start_seg_10_10="";
+{===>} end_seg_10_10="";
+
+{* number of semi-flexible segments for molecule 11 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_11=-1;
+
+{* Residues of molecule 11 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_11_1="";
+{===>} end_seg_11_1="";
+{===>} start_seg_11_2="";
+{===>} end_seg_11_2="";
+{===>} start_seg_11_3="";
+{===>} end_seg_11_3="";
+{===>} start_seg_11_4="";
+{===>} end_seg_11_4="";
+{===>} start_seg_11_5="";
+{===>} end_seg_11_5="";
+{===>} start_seg_11_6="";
+{===>} end_seg_11_6="";
+{===>} start_seg_11_7="";
+{===>} end_seg_11_7="";
+{===>} start_seg_11_8="";
+{===>} end_seg_11_8="";
+{===>} start_seg_11_9="";
+{===>} end_seg_11_9="";
+{===>} start_seg_11_10="";
+{===>} end_seg_11_10="";
+
+{* number of semi-flexible segments for molecule 12 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_12=-1;
+
+{* Residues of molecule 12 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_12_1="";
+{===>} end_seg_12_1="";
+{===>} start_seg_12_2="";
+{===>} end_seg_12_2="";
+{===>} start_seg_12_3="";
+{===>} end_seg_12_3="";
+{===>} start_seg_12_4="";
+{===>} end_seg_12_4="";
+{===>} start_seg_12_5="";
+{===>} end_seg_12_5="";
+{===>} start_seg_12_6="";
+{===>} end_seg_12_6="";
+{===>} start_seg_12_7="";
+{===>} end_seg_12_7="";
+{===>} start_seg_12_8="";
+{===>} end_seg_12_8="";
+{===>} start_seg_12_9="";
+{===>} end_seg_12_9="";
+{===>} start_seg_12_10="";
+{===>} end_seg_12_10="";
+
+{* number of semi-flexible segments for molecule 13 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_13=-1;
+
+{* Residues of molecule 13 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_13_1="";
+{===>} end_seg_13_1="";
+{===>} start_seg_13_2="";
+{===>} end_seg_13_2="";
+{===>} start_seg_13_3="";
+{===>} end_seg_13_3="";
+{===>} start_seg_13_4="";
+{===>} end_seg_13_4="";
+{===>} start_seg_13_5="";
+{===>} end_seg_13_5="";
+{===>} start_seg_13_6="";
+{===>} end_seg_13_6="";
+{===>} start_seg_13_7="";
+{===>} end_seg_13_7="";
+{===>} start_seg_13_8="";
+{===>} end_seg_13_8="";
+{===>} start_seg_13_9="";
+{===>} end_seg_13_9="";
+{===>} start_seg_13_10="";
+{===>} end_seg_13_10="";
+
+{* number of semi-flexible segments for molecule 14 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_14=-1;
+
+{* Residues of molecule 14 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_14_1="";
+{===>} end_seg_14_1="";
+{===>} start_seg_14_2="";
+{===>} end_seg_14_2="";
+{===>} start_seg_14_3="";
+{===>} end_seg_14_3="";
+{===>} start_seg_14_4="";
+{===>} end_seg_14_4="";
+{===>} start_seg_14_5="";
+{===>} end_seg_14_5="";
+{===>} start_seg_14_6="";
+{===>} end_seg_14_6="";
+{===>} start_seg_14_7="";
+{===>} end_seg_14_7="";
+{===>} start_seg_14_8="";
+{===>} end_seg_14_8="";
+{===>} start_seg_14_9="";
+{===>} end_seg_14_9="";
+{===>} start_seg_14_10="";
+{===>} end_seg_14_10="";
+
+{* number of semi-flexible segments for molecule 15 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_15=-1;
+
+{* Residues of molecule 15 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_15_1="";
+{===>} end_seg_15_1="";
+{===>} start_seg_15_2="";
+{===>} end_seg_15_2="";
+{===>} start_seg_15_3="";
+{===>} end_seg_15_3="";
+{===>} start_seg_15_4="";
+{===>} end_seg_15_4="";
+{===>} start_seg_15_5="";
+{===>} end_seg_15_5="";
+{===>} start_seg_15_6="";
+{===>} end_seg_15_6="";
+{===>} start_seg_15_7="";
+{===>} end_seg_15_7="";
+{===>} start_seg_15_8="";
+{===>} end_seg_15_8="";
+{===>} start_seg_15_9="";
+{===>} end_seg_15_9="";
+{===>} start_seg_15_10="";
+{===>} end_seg_15_10="";
+
+{* number of semi-flexible segments for molecule 16 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_16=-1;
+
+{* Residues of molecule 16 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_16_1="";
+{===>} end_seg_16_1="";
+{===>} start_seg_16_2="";
+{===>} end_seg_16_2="";
+{===>} start_seg_16_3="";
+{===>} end_seg_16_3="";
+{===>} start_seg_16_4="";
+{===>} end_seg_16_4="";
+{===>} start_seg_16_5="";
+{===>} end_seg_16_5="";
+{===>} start_seg_16_6="";
+{===>} end_seg_16_6="";
+{===>} start_seg_16_7="";
+{===>} end_seg_16_7="";
+{===>} start_seg_16_8="";
+{===>} end_seg_16_8="";
+{===>} start_seg_16_9="";
+{===>} end_seg_16_9="";
+{===>} start_seg_16_10="";
+{===>} end_seg_16_10="";
+
+{* number of semi-flexible segments for molecule 17 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_17=-1;
+
+{* Residues of molecule 17 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_17_1="";
+{===>} end_seg_17_1="";
+{===>} start_seg_17_2="";
+{===>} end_seg_17_2="";
+{===>} start_seg_17_3="";
+{===>} end_seg_17_3="";
+{===>} start_seg_17_4="";
+{===>} end_seg_17_4="";
+{===>} start_seg_17_5="";
+{===>} end_seg_17_5="";
+{===>} start_seg_17_6="";
+{===>} end_seg_17_6="";
+{===>} start_seg_17_7="";
+{===>} end_seg_17_7="";
+{===>} start_seg_17_8="";
+{===>} end_seg_17_8="";
+{===>} start_seg_17_9="";
+{===>} end_seg_17_9="";
+{===>} start_seg_17_10="";
+{===>} end_seg_17_10="";
+
+{* number of semi-flexible segments for molecule 18 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_18=-1;
+
+{* Residues of molecule 18 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_18_1="";
+{===>} end_seg_18_1="";
+{===>} start_seg_18_2="";
+{===>} end_seg_18_2="";
+{===>} start_seg_18_3="";
+{===>} end_seg_18_3="";
+{===>} start_seg_18_4="";
+{===>} end_seg_18_4="";
+{===>} start_seg_18_5="";
+{===>} end_seg_18_5="";
+{===>} start_seg_18_6="";
+{===>} end_seg_18_6="";
+{===>} start_seg_18_7="";
+{===>} end_seg_18_7="";
+{===>} start_seg_18_8="";
+{===>} end_seg_18_8="";
+{===>} start_seg_18_9="";
+{===>} end_seg_18_9="";
+{===>} start_seg_18_10="";
+{===>} end_seg_18_10="";
+
+{* number of semi-flexible segments for molecule 19 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_19=-1;
+
+{* Residues of molecule 19 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_19_1="";
+{===>} end_seg_19_1="";
+{===>} start_seg_19_2="";
+{===>} end_seg_19_2="";
+{===>} start_seg_19_3="";
+{===>} end_seg_19_3="";
+{===>} start_seg_19_4="";
+{===>} end_seg_19_4="";
+{===>} start_seg_19_5="";
+{===>} end_seg_19_5="";
+{===>} start_seg_19_6="";
+{===>} end_seg_19_6="";
+{===>} start_seg_19_7="";
+{===>} end_seg_19_7="";
+{===>} start_seg_19_8="";
+{===>} end_seg_19_8="";
+{===>} start_seg_19_9="";
+{===>} end_seg_19_9="";
+{===>} start_seg_19_10="";
+{===>} end_seg_19_10="";
+
+{* number of semi-flexible segments for molecule 20 (-1 for automated mode) *}
+{* Note that current max is 10 (edit the run.cns to add more segments *}
+
+{===>} nseg_20=-1;
+
+{* Residues of molecule 20 at interface *}
+{+ table: rows=10 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" "segment 6" "segment 7" "segment 8" "segment 9" "segment 10" cols=2 "Start residue" "End residue" +}
+{===>} start_seg_20_1="";
+{===>} end_seg_20_1="";
+{===>} start_seg_20_2="";
+{===>} end_seg_20_2="";
+{===>} start_seg_20_3="";
+{===>} end_seg_20_3="";
+{===>} start_seg_20_4="";
+{===>} end_seg_20_4="";
+{===>} start_seg_20_5="";
+{===>} end_seg_20_5="";
+{===>} start_seg_20_6="";
+{===>} end_seg_20_6="";
+{===>} start_seg_20_7="";
+{===>} end_seg_20_7="";
+{===>} start_seg_20_8="";
+{===>} end_seg_20_8="";
+{===>} start_seg_20_9="";
+{===>} end_seg_20_9="";
+{===>} start_seg_20_10="";
+{===>} end_seg_20_10="";
+
+{=========== Definition of fully flexible segments ==========}
+{* Define the fully flexible segment of each molecule.*}
+{* These segments will be allowed to move at all stages of it1 *}
+
+{* Number of fully flexible segments for molecule 1 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_1=0;
+
+{* Fully flexible segments of molecule 1 *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+
+{===>} start_fle_1_1="";
+{===>} end_fle_1_1="";
+{===>} start_fle_1_2="";
+{===>} end_fle_1_2="";
+{===>} start_fle_1_3="";
+{===>} end_fle_1_3="";
+{===>} start_fle_1_4="";
+{===>} end_fle_1_4="";
+{===>} start_fle_1_5="";
+{===>} end_fle_1_5="";
+
+{* Fully flexible segments for molecule 2 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_2=0;
+
+{* Residues of molecule 2 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_2_1="";
+{===>} end_fle_2_1="";
+{===>} start_fle_2_2="";
+{===>} end_fle_2_2="";
+{===>} start_fle_2_3="";
+{===>} end_fle_2_3="";
+{===>} start_fle_2_4="";
+{===>} end_fle_2_4="";
+{===>} start_fle_2_5="";
+{===>} end_fle_2_5="";
+
+{* Fully flexible segments for molecule 3 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_3=0;
+
+{* Residues of molecule 3 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_3_1="";
+{===>} end_fle_3_1="";
+{===>} start_fle_3_2="";
+{===>} end_fle_3_2="";
+{===>} start_fle_3_3="";
+{===>} end_fle_3_3="";
+{===>} start_fle_3_4="";
+{===>} end_fle_3_4="";
+{===>} start_fle_3_5="";
+{===>} end_fle_3_5="";
+
+{* Fully flexible segments for molecule 4 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_4=0;
+
+{* Residues of molecule 4 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_4_1="";
+{===>} end_fle_4_1="";
+{===>} start_fle_4_2="";
+{===>} end_fle_4_2="";
+{===>} start_fle_4_3="";
+{===>} end_fle_4_3="";
+{===>} start_fle_4_4="";
+{===>} end_fle_4_4="";
+{===>} start_fle_4_5="";
+{===>} end_fle_4_5="";
+
+
+{* Fully flexible segments for molecule 5 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_5=0;
+
+{* Residues of molecule 5 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_5_1="";
+{===>} end_fle_5_1="";
+{===>} start_fle_5_2="";
+{===>} end_fle_5_2="";
+{===>} start_fle_5_3="";
+{===>} end_fle_5_3="";
+{===>} start_fle_5_4="";
+{===>} end_fle_5_4="";
+{===>} start_fle_5_5="";
+{===>} end_fle_5_5="";
+
+
+{* Fully flexible segments for molecule 6 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_6=0;
+
+{* Residues of molecule 6 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_6_1="";
+{===>} end_fle_6_1="";
+{===>} start_fle_6_2="";
+{===>} end_fle_6_2="";
+{===>} start_fle_6_3="";
+{===>} end_fle_6_3="";
+{===>} start_fle_6_4="";
+{===>} end_fle_6_4="";
+{===>} start_fle_6_5="";
+{===>} end_fle_6_5="";
+
+
+{* Fully flexible segments for molecule 7 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_7=0;
+
+{* Residues of molecule 7 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_7_1="";
+{===>} end_fle_7_1="";
+{===>} start_fle_7_2="";
+{===>} end_fle_7_2="";
+{===>} start_fle_7_3="";
+{===>} end_fle_7_3="";
+{===>} start_fle_7_4="";
+{===>} end_fle_7_4="";
+{===>} start_fle_7_5="";
+{===>} end_fle_7_5="";
+
+{* Fully flexible segments for molecule 8 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_8=0;
+
+{* Residues of molecule 8 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_8_1="";
+{===>} end_fle_8_1="";
+{===>} start_fle_8_2="";
+{===>} end_fle_8_2="";
+{===>} start_fle_8_3="";
+{===>} end_fle_8_3="";
+{===>} start_fle_8_4="";
+{===>} end_fle_8_4="";
+{===>} start_fle_8_5="";
+{===>} end_fle_8_5="";
+
+{* Fully flexible segments for molecule 9 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_9=0;
+
+{* Residues of molecule 9 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_9_1="";
+{===>} end_fle_9_1="";
+{===>} start_fle_9_2="";
+{===>} end_fle_9_2="";
+{===>} start_fle_9_3="";
+{===>} end_fle_9_3="";
+{===>} start_fle_9_4="";
+{===>} end_fle_9_4="";
+{===>} start_fle_9_5="";
+{===>} end_fle_9_5="";
+
+{* Fully flexible segments for molecule 10 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_10=0;
+
+{* Residues of molecule 10 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_10_1="";
+{===>} end_fle_10_1="";
+{===>} start_fle_10_2="";
+{===>} end_fle_10_2="";
+{===>} start_fle_10_3="";
+{===>} end_fle_10_3="";
+{===>} start_fle_10_4="";
+{===>} end_fle_10_4="";
+{===>} start_fle_10_5="";
+{===>} end_fle_10_5="";
+
+{* Fully flexible segments for molecule 11 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_11=0;
+
+{* Residues of molecule 11 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_11_1="";
+{===>} end_fle_11_1="";
+{===>} start_fle_11_2="";
+{===>} end_fle_11_2="";
+{===>} start_fle_11_3="";
+{===>} end_fle_11_3="";
+{===>} start_fle_11_4="";
+{===>} end_fle_11_4="";
+{===>} start_fle_11_5="";
+{===>} end_fle_11_5="";
+
+{* Fully flexible segments for molecule 12 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_12=0;
+
+{* Residues of molecule 12 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_12_1="";
+{===>} end_fle_12_1="";
+{===>} start_fle_12_2="";
+{===>} end_fle_12_2="";
+{===>} start_fle_12_3="";
+{===>} end_fle_12_3="";
+{===>} start_fle_12_4="";
+{===>} end_fle_12_4="";
+{===>} start_fle_12_5="";
+{===>} end_fle_12_5="";
+
+{* Fully flexible segments for molecule 13 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_13=0;
+
+{* Residues of molecule 13 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_13_1="";
+{===>} end_fle_13_1="";
+{===>} start_fle_13_2="";
+{===>} end_fle_13_2="";
+{===>} start_fle_13_3="";
+{===>} end_fle_13_3="";
+{===>} start_fle_13_4="";
+{===>} end_fle_13_4="";
+{===>} start_fle_13_5="";
+{===>} end_fle_13_5="";
+
+{* Fully flexible segments for molecule 14 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_14=0;
+
+{* Residues of molecule 14 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_14_1="";
+{===>} end_fle_14_1="";
+{===>} start_fle_14_2="";
+{===>} end_fle_14_2="";
+{===>} start_fle_14_3="";
+{===>} end_fle_14_3="";
+{===>} start_fle_14_4="";
+{===>} end_fle_14_4="";
+{===>} start_fle_14_5="";
+{===>} end_fle_14_5="";
+
+{* Fully flexible segments for molecule 15 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_15=0;
+
+{* Residues of molecule 15 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_15_1="";
+{===>} end_fle_15_1="";
+{===>} start_fle_15_2="";
+{===>} end_fle_15_2="";
+{===>} start_fle_15_3="";
+{===>} end_fle_15_3="";
+{===>} start_fle_15_4="";
+{===>} end_fle_15_4="";
+{===>} start_fle_15_5="";
+{===>} end_fle_15_5="";
+
+{* Fully flexible segments for molecule 16 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_16=0;
+
+{* Residues of molecule 16 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_16_1="";
+{===>} end_fle_16_1="";
+{===>} start_fle_16_2="";
+{===>} end_fle_16_2="";
+{===>} start_fle_16_3="";
+{===>} end_fle_16_3="";
+{===>} start_fle_16_4="";
+{===>} end_fle_16_4="";
+{===>} start_fle_16_5="";
+{===>} end_fle_16_5="";
+
+{* Fully flexible segments for molecule 17 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_17=0;
+
+{* Residues of molecule 17 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_17_1="";
+{===>} end_fle_17_1="";
+{===>} start_fle_17_2="";
+{===>} end_fle_17_2="";
+{===>} start_fle_17_3="";
+{===>} end_fle_17_3="";
+{===>} start_fle_17_4="";
+{===>} end_fle_17_4="";
+{===>} start_fle_17_5="";
+{===>} end_fle_17_5="";
+
+
+{* Fully flexible segments for molecule 18 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_18=0;
+
+{* Residues of molecule 18 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_18_1="";
+{===>} end_fle_18_1="";
+{===>} start_fle_18_2="";
+{===>} end_fle_18_2="";
+{===>} start_fle_18_3="";
+{===>} end_fle_18_3="";
+{===>} start_fle_18_4="";
+{===>} end_fle_18_4="";
+{===>} start_fle_18_5="";
+{===>} end_fle_18_5="";
+
+
+{* Fully flexible segments for molecule 19 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_19=0;
+
+{* Sesidues of molecule 19 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_19_1="";
+{===>} end_fle_19_1="";
+{===>} start_fle_19_2="";
+{===>} end_fle_19_2="";
+{===>} start_fle_19_3="";
+{===>} end_fle_19_3="";
+{===>} start_fle_19_4="";
+{===>} end_fle_19_4="";
+{===>} start_fle_19_5="";
+{===>} end_fle_19_5="";
+
+{* Fully flexible segments for molecule 20 *}
+{* Note that current max is 5 (edit the run.cns to add more segments *}
+
+{===>} nfle_20=0;
+
+{* Sesidues of molecule 20 at interface *}
+{+ table: rows=5 "segment 1" "segment 2" "segment 3" "segment 4" "segment 5" cols=2 "Start residue" "End residue" +}
+{===>} start_fle_20_1="";
+{===>} end_fle_20_1="";
+{===>} start_fle_20_2="";
+{===>} end_fle_20_2="";
+{===>} start_fle_20_3="";
+{===>} end_fle_20_3="";
+{===>} start_fle_20_4="";
+{===>} end_fle_20_4="";
+{===>} start_fle_20_5="";
+{===>} end_fle_20_5="";
+
+{==================== membrane positioning restraints ==================}
+{* Do you want to use membrane positioning restraints ? *}
+{+ choice: true false +}
+{===>} zres_on=false;
+
+{* Force constant for membrane positioning restraints ? *}
+{===>} kzres=10.0;
+
+{* Maximum z value for membrane positioning restraints ? *}
+{===>} zresmax=0.0;
+
+{* Minimum z value for membrane positioning restraints ? *}
+{===>} zresmin=0.0;
+
+{* Number of membrane positioning restrained segments *}
+{===>} numzres=0;
+
+{* Define the segment for membrane positioning restraints *}
+{+ table: rows=10 "seg 1" "seg 2" "seg 3" "seg 4" "seg 5" "seg 6" "seg 7" "seg 8" "seg 9" "seg 10" cols=4 "Start res seg1" "End res seg1" "Segid seg1" "inside/outside" +}
+{===>} zres_sta_1="";
+{===>} zres_end_1="";
+{===>} zres_seg_1="";
+{+ choice: "inside" "outside"+}
+{===>} zres_type_1="";
+{===>} zres_sta_2="";
+{===>} zres_end_2="";
+{===>} zres_seg_2="";
+{+ choice: "inside" "outside"+}
+{===>} zres_type_2="";
+{===>} zres_sta_3="";
+{===>} zres_end_3="";
+{===>} zres_seg_3="";
+{+ choice: "inside" "outside"+}
+{===>} zres_type_3="";
+{===>} zres_sta_4="";
+{===>} zres_end_4="";
+{===>} zres_seg_4="";
+{+ choice: "inside" "outside"+}
+{===>} zres_type_4="";
+{===>} zres_sta_5="";
+{===>} zres_end_5="";
+{===>} zres_seg_5="";
+{+ choice: "inside" "outside"+}
+{===>} zres_type_5="";
+{===>} zres_sta_6="";
+{===>} zres_end_6="";
+{===>} zres_seg_6="";
+{+ choice: "inside" "outside"+}
+{===>} zres_type_6="";
+{===>} zres_sta_7="";
+{===>} zres_end_7="";
+{===>} zres_seg_7="";
+{+ choice: "inside" "outside"+}
+{===>} zres_type_7="";
+{===>} zres_sta_8="";
+{===>} zres_end_8="";
+{===>} zres_seg_8="";
+{+ choice: "inside" "outside"+}
+{===>} zres_type_8="";
+{===>} zres_sta_9="";
+{===>} zres_end_9="";
+{===>} zres_seg_9="";
+{+ choice: "inside" "outside"+}
+{===>} zres_type_9="";
+{===>} zres_sta_10="";
+{===>} zres_end_10="";
+{===>} zres_seg_10="";
+{+ choice: "inside" "outside"+}
+{===>} zres_type_10="";
+
+
+{====================== NCS restraints =====================}
+{* Do you want to use NCS restraints? *}
+{+ choice: true false +}
+{===>} ncs_on=false;
+
+{* Force constant for NCS restraints *}
+{===>} kncs=1.0;
+
+{* Number of NCS pairs *}
+{===>} numncs=0;
+
+{* Define the segments pairs for NCS restraints *}
+{+ table: rows=5 "pair 1" "pair 2" "pair 3" "pair 4" "pair 5" cols=6 "Start res seg1" "End res seg1" "Segid seg1" "Start res seg2" "End res seg2" "Segid seg2" +}
+{===>} ncs_sta1_1="";
+{===>} ncs_end1_1="";
+{===>} ncs_seg1_1="";
+{===>} ncs_sta2_1="";
+{===>} ncs_end2_1="";
+{===>} ncs_seg2_1="";
+{===>} ncs_sta1_2="";
+{===>} ncs_end1_2="";
+{===>} ncs_seg1_2="";
+{===>} ncs_sta2_2="";
+{===>} ncs_end2_2="";
+{===>} ncs_seg2_2="";
+{===>} ncs_sta1_3="";
+{===>} ncs_end1_3="";
+{===>} ncs_seg1_3="";
+{===>} ncs_sta2_3="";
+{===>} ncs_end2_3="";
+{===>} ncs_seg2_3="";
+{===>} ncs_sta1_4="";
+{===>} ncs_end1_4="";
+{===>} ncs_seg1_4="";
+{===>} ncs_sta2_4="";
+{===>} ncs_end2_4="";
+{===>} ncs_seg2_4="";
+{===>} ncs_sta1_5="";
+{===>} ncs_end1_5="";
+{===>} ncs_seg1_5="";
+{===>} ncs_sta2_5="";
+{===>} ncs_end2_5="";
+{===>} ncs_seg2_5="";
+
+{==================== Symmetry restraints ==================}
+{* Do you want to use symmetry restraints ? *}
+{+ choice: true false +}
+{===>} sym_on=false;
+
+{* Force constant for symmetry restraints ? *}
+{===>} ksym=10.0;
+
+{* Number of C2 symmetry pairs *}
+{===>} numc2sym=0;
+
+{* Define the segment pairs C2 symmetry restraints *}
+{+ table: rows=10 "pair 1" "pair 2" "pair 3" "pair 4" "pair 5" "pair 6" "pair 7" "pair 8" "pair 9" "pair 10" cols=6 "Start res seg1" "End res seg1" "Segid seg1" "Start res seg2" "End res seg2" "Segid seg2" +}
+{===>} c2sym_sta1_1="";
+{===>} c2sym_end1_1="";
+{===>} c2sym_seg1_1="";
+{===>} c2sym_sta2_1="";
+{===>} c2sym_end2_1="";
+{===>} c2sym_seg2_1="";
+{===>} c2sym_sta1_2="";
+{===>} c2sym_end1_2="";
+{===>} c2sym_seg1_2="";
+{===>} c2sym_sta2_2="";
+{===>} c2sym_end2_2="";
+{===>} c2sym_seg2_2="";
+{===>} c2sym_sta1_3="";
+{===>} c2sym_end1_3="";
+{===>} c2sym_seg1_3="";
+{===>} c2sym_sta2_3="";
+{===>} c2sym_end2_3="";
+{===>} c2sym_seg2_3="";
+{===>} c2sym_sta1_4="";
+{===>} c2sym_end1_4="";
+{===>} c2sym_seg1_4="";
+{===>} c2sym_sta2_4="";
+{===>} c2sym_end2_4="";
+{===>} c2sym_seg2_4="";
+{===>} c2sym_sta1_5="";
+{===>} c2sym_end1_5="";
+{===>} c2sym_seg1_5="";
+{===>} c2sym_sta2_5="";
+{===>} c2sym_end2_5="";
+{===>} c2sym_seg2_5="";
+{===>} c2sym_sta1_6="";
+{===>} c2sym_end1_6="";
+{===>} c2sym_seg1_6="";
+{===>} c2sym_sta2_6="";
+{===>} c2sym_end2_6="";
+{===>} c2sym_seg2_6="";
+{===>} c2sym_sta1_7="";
+{===>} c2sym_end1_7="";
+{===>} c2sym_seg1_7="";
+{===>} c2sym_sta2_7="";
+{===>} c2sym_end2_7="";
+{===>} c2sym_seg2_7="";
+{===>} c2sym_sta1_8="";
+{===>} c2sym_end1_8="";
+{===>} c2sym_seg1_8="";
+{===>} c2sym_sta2_8="";
+{===>} c2sym_end2_8="";
+{===>} c2sym_seg2_8="";
+{===>} c2sym_sta1_9="";
+{===>} c2sym_end1_9="";
+{===>} c2sym_seg1_9="";
+{===>} c2sym_sta2_9="";
+{===>} c2sym_end2_9="";
+{===>} c2sym_seg2_9="";
+{===>} c2sym_sta1_10="";
+{===>} c2sym_end1_10="";
+{===>} c2sym_seg1_10="";
+{===>} c2sym_sta2_10="";
+{===>} c2sym_end2_10="";
+{===>} c2sym_seg2_10="";
+
+
+{* Number of C3 symmetry triples*}
+{===>} numc3sym=0;
+
+{* Define the segment triples for C3 symmetry restraints *}
+{+ table: rows=2 "triple 1" "triple 2" cols=9 "Start res seg1" "End res seg1" "Segid seg1" "Start res seg2" "End res seg2" "Segid seg2" "Start res seg3" "End res seg3" "Segid seg3" +}
+{===>} c3sym_sta1_1="";
+{===>} c3sym_end1_1="";
+{===>} c3sym_seg1_1="";
+{===>} c3sym_sta2_1="";
+{===>} c3sym_end2_1="";
+{===>} c3sym_seg2_1="";
+{===>} c3sym_sta3_1="";
+{===>} c3sym_end3_1="";
+{===>} c3sym_seg3_1="";
+{===>} c3sym_sta1_2="";
+{===>} c3sym_end1_2="";
+{===>} c3sym_seg1_2="";
+{===>} c3sym_sta2_2="";
+{===>} c3sym_end2_2="";
+{===>} c3sym_seg2_2="";
+{===>} c3sym_sta3_2="";
+{===>} c3sym_end3_2="";
+{===>} c3sym_seg3_2="";
+
+
+{* Number of S3 symmetry triples*}
+{===>} nums3sym=0;
+
+{* Define the segment triples for S3 symmetry restraints *}
+{+ table: rows=4 "triple 1" "triple 2" "triple 3" "triple 4" cols=9 "Start res seg1" "End res seg1" "Segid seg1" "Start res seg2" "End res seg2" "Segid seg2" "Start res seg3" "End res seg3" "Segid seg3" +}
+{===>} s3sym_sta1_1="";
+{===>} s3sym_end1_1="";
+{===>} s3sym_seg1_1="";
+{===>} s3sym_sta2_1="";
+{===>} s3sym_end2_1="";
+{===>} s3sym_seg2_1="";
+{===>} s3sym_sta3_1="";
+{===>} s3sym_end3_1="";
+{===>} s3sym_seg3_1="";
+{===>} s3sym_sta1_2="";
+{===>} s3sym_end1_2="";
+{===>} s3sym_seg1_2="";
+{===>} s3sym_sta2_2="";
+{===>} s3sym_end2_2="";
+{===>} s3sym_seg2_2="";
+{===>} s3sym_sta3_2="";
+{===>} s3sym_end3_2="";
+{===>} s3sym_seg3_2="";
+{===>} s3sym_sta1_3="";
+{===>} s3sym_end1_3="";
+{===>} s3sym_seg1_3="";
+{===>} s3sym_sta2_3="";
+{===>} s3sym_end2_3="";
+{===>} s3sym_seg2_3="";
+{===>} s3sym_sta3_3="";
+{===>} s3sym_end3_3="";
+{===>} s3sym_seg3_3="";
+{===>} s3sym_sta1_4="";
+{===>} s3sym_end1_4="";
+{===>} s3sym_seg1_4="";
+{===>} s3sym_sta2_4="";
+{===>} s3sym_end2_4="";
+{===>} s3sym_seg2_4="";
+{===>} s3sym_sta3_4="";
+{===>} s3sym_end3_4="";
+{===>} s3sym_seg3_4="";
+
+
+{* Number of C4 symmetry quadruples *}
+{===>} numc4sym=0;
+
+{* Define the segment quadruples for C4 symmetry restraints *}
+{+ table: rows=2 "quadruples 1" "quadruples 2" cols=12 "Start res seg1" "End res seg1" "Segid seg1" "Start res seg2" "End res seg2" "Segid seg2" "Start res seg3" "End res seg3" "Segid seg3" "Start res seg4" "End res seg4" "Segid seg4" +}
+{===>} c4sym_sta1_1="";
+{===>} c4sym_end1_1="";
+{===>} c4sym_seg1_1="";
+{===>} c4sym_sta2_1="";
+{===>} c4sym_end2_1="";
+{===>} c4sym_seg2_1="";
+{===>} c4sym_sta3_1="";
+{===>} c4sym_end3_1="";
+{===>} c4sym_seg3_1="";
+{===>} c4sym_sta4_1="";
+{===>} c4sym_end4_1="";
+{===>} c4sym_seg4_1="";
+{===>} c4sym_sta1_2="";
+{===>} c4sym_end1_2="";
+{===>} c4sym_seg1_2="";
+{===>} c4sym_sta2_2="";
+{===>} c4sym_end2_2="";
+{===>} c4sym_seg2_2="";
+{===>} c4sym_sta3_2="";
+{===>} c4sym_end3_2="";
+{===>} c4sym_seg3_2="";
+{===>} c4sym_sta4_2="";
+{===>} c4sym_end4_2="";
+{===>} c4sym_seg4_2="";
+
+
+{* Number of C5 symmetry *}
+{===>} numc5sym=0;
+
+{* Define the segments for C5 symmetry restraints *}
+{+ table: rows=5 "Segment1" "Segment2" "Segment3" "Segment4" "Segment5" cols=3 "Start residue" "End residue" "Segid" +}
+{===>} c5sym_sta1_1="";
+{===>} c5sym_end1_1="";
+{===>} c5sym_seg1_1="";
+{===>} c5sym_sta2_1="";
+{===>} c5sym_end2_1="";
+{===>} c5sym_seg2_1="";
+{===>} c5sym_sta3_1="";
+{===>} c5sym_end3_1="";
+{===>} c5sym_seg3_1="";
+{===>} c5sym_sta4_1="";
+{===>} c5sym_end4_1="";
+{===>} c5sym_seg4_1="";
+{===>} c5sym_sta5_1="";
+{===>} c5sym_end5_1="";
+{===>} c5sym_seg5_1="";
+{===>} c5sym_sta1_2="";
+{===>} c5sym_end1_2="";
+{===>} c5sym_seg1_2="";
+{===>} c5sym_sta2_2="";
+{===>} c5sym_end2_2="";
+{===>} c5sym_seg2_2="";
+{===>} c5sym_sta3_2="";
+{===>} c5sym_end3_2="";
+{===>} c5sym_seg3_2="";
+{===>} c5sym_sta4_2="";
+{===>} c5sym_end4_2="";
+{===>} c5sym_seg4_2="";
+{===>} c5sym_sta5_2="";
+{===>} c5sym_end5_2="";
+{===>} c5sym_seg5_2="";
+
+
+{* Number of c6 symmetry *}
+{===>} numc6sym=0;
+
+{* Define the segments for c6 symmetry restraints *}
+{+ table: rows=5 "Segment1" "Segment2" "Segment3" "Segment4" "Segment5" cols=3 "Start residue" "End residue" "Segid" +}
+{===>} c6sym_sta1_1="";
+{===>} c6sym_end1_1="";
+{===>} c6sym_seg1_1="";
+{===>} c6sym_sta2_1="";
+{===>} c6sym_end2_1="";
+{===>} c6sym_seg2_1="";
+{===>} c6sym_sta3_1="";
+{===>} c6sym_end3_1="";
+{===>} c6sym_seg3_1="";
+{===>} c6sym_sta4_1="";
+{===>} c6sym_end4_1="";
+{===>} c6sym_seg4_1="";
+{===>} c6sym_sta5_1="";
+{===>} c6sym_end5_1="";
+{===>} c6sym_seg5_1="";
+{===>} c6sym_sta6_1="";
+{===>} c6sym_end6_1="";
+{===>} c6sym_seg6_1="";
+
+
+{=========================== Distance restraints ========================}
+{* Turn on/off and energy constants for distance restraints *}
+{+ table: rows=3 "distances" "AIR (ambig)" "hbonds" cols=6 "firstIteration" "lastIteration" "hot" "cool1" "cool2" "cool3"+}
+
+{===>} unamb_firstit=0;
+{===>} unamb_lastit=2;
+{===>} unamb_hot=10;
+{===>} unamb_cool1=10;
+{===>} unamb_cool2=50;
+{===>} unamb_cool3=50;
+{===>} amb_firstit=0;
+{===>} amb_lastit=2;
+{===>} amb_hot=10;
+{===>} amb_cool1=10;
+{===>} amb_cool2=50;
+{===>} amb_cool3=50;
+{===>} hbond_firstit=1;
+{===>} hbond_lastit=2;
+{===>} hbond_hot=10;
+{===>} hbond_cool1=10;
+{===>} hbond_cool2=50;
+{===>} hbond_cool3=50;
+
+{* Do you want to randomly exclude a fraction of the ambiguous restraints (AIRs)? *}
+{+ choice: true false +}
+{===>} noecv=true;
+
+{* Number of partitions for random exclusion (%excluded=100/number of partitions)? *}
+{===>} ncvpart=2;
+
+{* Do you want to use hydrogen bond restraints? *}
+{+ choice: true false +}
+{===>} hbonds_on=false;
+
+{* Do you want to define randomly ambiguous interaction restraints from accessible residues? *}
+{* Only residues in the defined flexible segments will be considered *}
+{* Note that this option is exclusive with any other distance restraints and only for it0 *}
+{+ choice: true false +}
+{===>} ranair=false;
+
+{* Do you want to define center of mass (CM) restraints to enforce contact between the molecules? *}
+{* Note that these are only active during it0 and it1 *}
+{+ choice: true false +}
+{===>} cmrest=false;
+
+{* Define tight CM restraints? *}
+{+ choice: true false +}
+{===>} cmtight=true;
+
+{* Force constant for center of mass restraints *}
+{===>} kcont=1.0;
+
+{* Do you want to define surface contact restraints to enforce contact between the molecules? *}
+{* Note that these are only active during it0 and it1 *}
+{+ choice: true false +}
+{===>} surfrest=false;
+
+{* Force constant for surface contact restraints *}
+{===>} ksurf=1.0;
+
+{ Use automated distance restraints weighting }
+{ choice: true false }
+air_scaling=false;
+
+{ Define the number of distance restraints for automated weighting }
+tot_unamb=25;
+{ Define the number of AIR restraints for automated weighting }
+tot_amb=0;
+
+{ potential shape }
+mrswi_hot=0.5;
+mrswi_cool1=0.5;
+mrswi_cool2=0.5;
+mrswi_cool3=0.5;
+rswi_hot=0.5;
+rswi_cool1=0.5;
+rswi_cool2=0.5;
+rswi_cool3=0.5;
+masy_hot=-1.0;
+masy_cool1=-1.0;
+masy_cool2=-0.1;
+masy_cool3=-0.1;
+asy_hot=1.0;
+asy_cool1=1.0;
+asy_cool2=0.1;
+asy_cool3=0.1;
+
+
+{=========================== radius of gyration restraint ============}
+{* Turn on/off and energy constants for Rg restraints *}
+{* Do you want to define a radius of gyration restraint (e.g. from SAXS)? *}
+{+ choice: true false +}
+{===>} rgrest=false;
+
+{* Radius of gyration *}
+{===>} rgtarg=17.78;
+
+{* Force constant for radius of gyration restraint *}
+{===>} krg_hot=100.0;
+{===>} krg_cool1=100.0;
+{===>} krg_cool2=100.0;
+{===>} krg_cool3=100.0;
+
+{* Atom selections for the radius of gyration restraint *}
+{===>} rgsele="all";
+
+
+{======================DNA-RNA restraints ============================}
+{* Use DNA/RNA restraints (dna-rna_restraints.def in data/sequence)? *}
+{+ choice: true false +}
+{===>} dnarest_on=false;
+
+
+{=========================== dihedrals restraints ====================}
+{* energy constants *}
+{+ table: rows=1 "dihedrals" cols=5 "use?" "hot" "cool1" "cool2" "cool3" +}
+
+{+ choice: true false +}
+{===>} dihedrals_on=false;
+{===>} dihedrals_hot=5;
+{===>} dihedrals_cool1=5;
+{===>} dihedrals_cool2=50;
+{===>} dihedrals_cool3=200;
+
+{* Automatically define backbone dihedral angle restraints from structure? *}
+{* Error treshold for restraint violation is defined by error_dih *}
+{+ choice: none all alpha alphabeta +}
+{+ define the error treshold for the restraint violation +}
+{===>} ssdihed=none;
+{===>} error_dih=10;
+
+
+{=========================== residual dipolar couplings ======================}
+
+{* Parameters *}
+{+ table: rows=5 "class1" "class2" "class3" "class4" "class5"
+ cols=25 "type" "firstIt" "lastIt" "Ksani
(hot)" "Ksani
(cool1)" "Ksani
(cool2)" "Ksani
(cool3)" "R" "D"
+ "Kvean
(ini_bor_hot)" "Kvean
(fin_bor_hot)"
+ "Kvean
(ini_bor_cool1)" "Kvean
(fin_bor_cool1)"
+ "Kvean
(ini_bor_cool2)" "Kvean
(fin_bor_cool2)"
+ "Kvean
(ini_bor_cool3)" "Kvean
(fin_bor_cool3)"
+ "Kvean
(ini_cen_hot)" "Kvean
(fin_cen_hot)"
+ "Kvean
(ini_cen_cool1)" "Kvean
(fin_cen_cool1)"
+ "Kvean
(ini_cen_cool2)" "Kvean
(fin_cen_cool2)"
+ "Kvean
(ini_cen_cool3)" "Kvean
(fin_cen_cool3)"+}
+
+{* Number of RDC restraint sets *}
+{===>} numrdc=0;
+
+{+ choice: "NO" "SANI" "VANGLE" +}
+{===>} rdc_choice_1="NO";
+{===>} rdc_firstIt_1=2;
+{===>} rdc_lastIt_1=2;
+{===>} rdc_hot_1=0.001;
+{===>} rdc_cool1_1=0.02;
+{===>} rdc_cool2_1=0.2;
+{===>} rdc_cool3_1=0.2;
+{===>} rdc_r_1=0.057;
+{===>} rdc_d_1=-11.49;
+{===>} ini_bor_hot_1=1.0;
+{===>} fin_bor_hot_1=10.0;
+{===>} ini_bor_cool1_1=10.0;
+{===>} fin_bor_cool1_1=40.0;
+{===>} ini_bor_cool2_1=40.0;
+{===>} fin_bor_cool2_1=40.0;
+{===>} ini_bor_cool3_1=40.0;
+{===>} fin_bor_cool3_1=40.0;
+{===>} ini_cen_hot_1=0.25;
+{===>} fin_cen_hot_1=2.5;
+{===>} ini_cen_cool1_1=2.5;
+{===>} fin_cen_cool1_1=10.0;
+{===>} ini_cen_cool2_1=10.0;
+{===>} fin_cen_cool2_1=10.0;
+{===>} ini_cen_cool3_1=10.0;
+{===>} fin_cen_cool3_1=10.0;
+
+{+ choice: "NO" "SANI" "XRDC" "VANGLE" +}
+{===>} rdc_choice_2="NO";
+{===>} rdc_firstIt_2=0;
+{===>} rdc_lastIt_2=1;
+{===>} rdc_hot_2=0.01;
+{===>} rdc_cool1_2=0.2;
+{===>} rdc_cool2_2=1.0;
+{===>} rdc_cool3_2=1.0;
+{===>} rdc_r_2=0.4;
+{===>} rdc_d_2=8.0;
+{===>} ini_bor_hot_2=1.0;
+{===>} fin_bor_hot_2=10.0;
+{===>} ini_bor_cool1_2=10.0;
+{===>} fin_bor_cool1_2=40.0;
+{===>} ini_bor_cool2_2=40.0;
+{===>} fin_bor_cool2_2=40.0;
+{===>} ini_bor_cool3_2=40.0;
+{===>} fin_bor_cool3_2=40.0;
+{===>} ini_cen_hot_2=0.25;
+{===>} fin_cen_hot_2=2.5;
+{===>} ini_cen_cool1_2=2.5;
+{===>} fin_cen_cool1_2=10.0;
+{===>} ini_cen_cool2_2=10.0;
+{===>} fin_cen_cool2_2=10.0;
+{===>} ini_cen_cool3_2=10.0;
+{===>} fin_cen_cool3_2=10.0;
+
+{+ choice: "NO" "SANI" "XRDC" "VANGLE" +}
+{===>} rdc_choice_3="NO";
+{===>} rdc_firstIt_3=1;
+{===>} rdc_lastIt_3=1;
+{===>} rdc_hot_3=0.01;
+{===>} rdc_cool1_3=0.2;
+{===>} rdc_cool2_3=1.0;
+{===>} rdc_cool3_3=1.0;
+{===>} rdc_r_3=0.4;
+{===>} rdc_d_3=8.0;
+{===>} ini_bor_hot_3=1.0;
+{===>} fin_bor_hot_3=10.0;
+{===>} ini_bor_cool1_3=10.0;
+{===>} fin_bor_cool1_3=40.0;
+{===>} ini_bor_cool2_3=40.0;
+{===>} fin_bor_cool2_3=40.0;
+{===>} ini_bor_cool3_3=40.0;
+{===>} fin_bor_cool3_3=40.0;
+{===>} ini_cen_hot_3=0.25;
+{===>} fin_cen_hot_3=2.5;
+{===>} ini_cen_cool1_3=2.5;
+{===>} fin_cen_cool1_3=10.0;
+{===>} ini_cen_cool2_3=10.0;
+{===>} fin_cen_cool2_3=10.0;
+{===>} ini_cen_cool3_3=10.0;
+{===>} fin_cen_cool3_3=10.0;
+
+{+ choice: "NO" "SANI" "XRDC" "VANGLE" +}
+{===>} rdc_choice_4="NO";
+{===>} rdc_firstIt_4=0;
+{===>} rdc_lastIt_4=2;
+{===>} rdc_hot_4=0.1;
+{===>} rdc_cool1_4=1.0;
+{===>} rdc_cool2_4=1.0;
+{===>} rdc_cool3_4=1.0;
+{===>} rdc_r_4=0.4;
+{===>} rdc_d_4=8.0;
+{===>} ini_bor_hot_4=1.0;
+{===>} fin_bor_hot_4=10.0;
+{===>} ini_bor_cool1_4=10.0;
+{===>} fin_bor_cool1_4=40.0;
+{===>} ini_bor_cool2_4=40.0;
+{===>} fin_bor_cool2_4=40.0;
+{===>} ini_bor_cool3_4=40.0;
+{===>} fin_bor_cool3_4=40.0;
+{===>} ini_cen_hot_4=0.25;
+{===>} fin_cen_hot_4=2.5;
+{===>} ini_cen_cool1_4=2.5;
+{===>} fin_cen_cool1_4=10.0;
+{===>} ini_cen_cool2_4=10.0;
+{===>} fin_cen_cool2_4=10.0;
+{===>} ini_cen_cool3_4=10.0;
+{===>} fin_cen_cool3_4=10.0;
+
+{+ choice: "NO" "SANI" "XRDC" "VANGLE" +}
+{===>} rdc_choice_5="NO";
+{===>} rdc_firstIt_5=0;
+{===>} rdc_lastIt_5=2;
+{===>} rdc_hot_5=0.1;
+{===>} rdc_cool1_5=1.0;
+{===>} rdc_cool2_5=1.0;
+{===>} rdc_cool3_5=1.0;
+{===>} rdc_r_5=0.4;
+{===>} rdc_d_5=8.0;
+{===>} ini_bor_hot_5=1.0;
+{===>} fin_bor_hot_5=10.0;
+{===>} ini_bor_cool1_5=10.0;
+{===>} fin_bor_cool1_5=40.0;
+{===>} ini_bor_cool2_5=40.0;
+{===>} fin_bor_cool2_5=40.0;
+{===>} ini_bor_cool3_5=40.0;
+{===>} fin_bor_cool3_5=40.0;
+{===>} ini_cen_hot_5=0.25;
+{===>} fin_cen_hot_5=2.5;
+{===>} ini_cen_cool1_5=2.5;
+{===>} fin_cen_cool1_5=10.0;
+{===>} ini_cen_cool2_5=10.0;
+{===>} fin_cen_cool2_5=10.0;
+{===>} ini_cen_cool3_5=10.0;
+{===>} fin_cen_cool3_5=10.0;
+
+
+{=========================== pseudo contact shifts ===========================}
+
+{* Parameters *}
+{+ table: rows=10 "class1" "class2" "class3" "class4" "class5" "class6" "class7" "class8" "class9" "class10"
+ cols=9 "type" "firstIt" "lastIt" "Kpcs
(hot)" "Kpcs
(cool1)" "Kpcs
(cool2)" "Kpcs
(cool3)" "R" "D" +}
+
+{* Number of PCS restraint sets *}
+{===>} numpcs=0;
+
+{+ choice: "NO" "XPCS" +}
+{===>} pcs_choice_1="NO";
+{===>} pcs_firstIt_1=0;
+{===>} pcs_lastIt_1=2;
+{===>} pcs_hot_1=100.0;
+{===>} pcs_cool1_1=100.0;
+{===>} pcs_cool2_1=100.0;
+{===>} pcs_cool3_1=100.0;
+{===>} pcs_r_1=1000;
+{===>} pcs_d_1=10000;
+
+{+ choice: "NO" "XPCS" +}
+{===>} pcs_choice_2="NO";
+{===>} pcs_firstIt_2=0;
+{===>} pcs_lastIt_2=2;
+{===>} pcs_hot_2=100.0;
+{===>} pcs_cool1_2=100.0;
+{===>} pcs_cool2_2=100.0;
+{===>} pcs_cool3_2=100.0;
+{===>} pcs_r_2=1000;
+{===>} pcs_d_2=10000;
+
+{+ choice: "NO" "XPCS" +}
+{===>} pcs_choice_3="NO";
+{===>} pcs_firstIt_3=0;
+{===>} pcs_lastIt_3=2;
+{===>} pcs_hot_3=100.0;
+{===>} pcs_cool1_3=100.0;
+{===>} pcs_cool2_3=100.0;
+{===>} pcs_cool3_3=100.0;
+{===>} pcs_r_3=1000;
+{===>} pcs_d_3=10000;
+
+{+ choice: "NO" "XPCS" +}
+{===>} pcs_choice_4="NO";
+{===>} pcs_firstIt_4=0;
+{===>} pcs_lastIt_4=2;
+{===>} pcs_hot_4=100.0;
+{===>} pcs_cool1_4=100.0;
+{===>} pcs_cool2_4=100.0;
+{===>} pcs_cool3_4=100.0;
+{===>} pcs_r_4=1000;
+{===>} pcs_d_4=10000;
+
+{+ choice: "NO" "XPCS" +}
+{===>} pcs_choice_5="NO";
+{===>} pcs_firstIt_5=0;
+{===>} pcs_lastIt_5=2;
+{===>} pcs_hot_5=100.0;
+{===>} pcs_cool1_5=100.0;
+{===>} pcs_cool2_5=100.0;
+{===>} pcs_cool3_5=100.0;
+{===>} pcs_r_5=1000;
+{===>} pcs_d_5=10000;
+
+{+ choice: "NO" "XPCS" +}
+{===>} pcs_choice_6="NO";
+{===>} pcs_firstIt_6=0;
+{===>} pcs_lastIt_6=2;
+{===>} pcs_hot_6=100.0;
+{===>} pcs_cool1_6=100.0;
+{===>} pcs_cool2_6=100.0;
+{===>} pcs_cool3_6=100.0;
+{===>} pcs_r_6=1000;
+{===>} pcs_d_6=10000;
+
+{+ choice: "NO" "XPCS" +}
+{===>} pcs_choice_7="NO";
+{===>} pcs_firstIt_7=0;
+{===>} pcs_lastIt_7=2;
+{===>} pcs_hot_7=100.0;
+{===>} pcs_cool1_7=100.0;
+{===>} pcs_cool2_7=100.0;
+{===>} pcs_cool3_7=100.0;
+{===>} pcs_r_7=1000;
+{===>} pcs_d_7=10000;
+
+{+ choice: "NO" "XPCS" +}
+{===>} pcs_choice_8="NO";
+{===>} pcs_firstIt_8=0;
+{===>} pcs_lastIt_8=2;
+{===>} pcs_hot_8=100.0;
+{===>} pcs_cool1_8=100.0;
+{===>} pcs_cool2_8=100.0;
+{===>} pcs_cool3_8=100.0;
+{===>} pcs_r_8=1000;
+{===>} pcs_d_8=10000;
+
+{+ choice: "NO" "XPCS" +}
+{===>} pcs_choice_9="NO";
+{===>} pcs_firstIt_9=0;
+{===>} pcs_lastIt_9=2;
+{===>} pcs_hot_9=100.0;
+{===>} pcs_cool1_9=100.0;
+{===>} pcs_cool2_9=100.0;
+{===>} pcs_cool3_9=100.0;
+{===>} pcs_r_9=1000;
+{===>} pcs_d_9=10000;
+
+
+{+ choice: "NO" "XPCS" +}
+{===>} pcs_choice_10="NO";
+{===>} pcs_firstIt_10=0;
+{===>} pcs_lastIt_10=2;
+{===>} pcs_hot_10=100.0;
+{===>} pcs_cool1_10=100.0;
+{===>} pcs_cool2_10=100.0;
+{===>} pcs_cool3_10=100.0;
+{===>} pcs_r_10=1000;
+{===>} pcs_d_10=10000;
+
+{=========================== relaxation data ======================}
+{* Parameters *}
+{+ table: rows=5 "class1" "class2" "class3" "class4" "class5"
+ cols=12 "type" "firstIt" "lastIt" "Kdani(hot)" "Kdani(cool1)" "Kdani(cool2)" "Kdani(cool3)" "Correlation time" "D" "R" "H frequency" "N frequency" +}
+
+{* Number of DANI restraint sets *}
+{===>} numdani=0;
+
+{+ choice: "NO" "DANI" +}
+{===>} dan_choice_1="DANI";
+{===>} dan_firstIt_1=0;
+{===>} dan_lastIt_1=2;
+{===>} dan_hot_1=1;
+{===>} dan_cool1_1=5;
+{===>} dan_cool2_1=10;
+{===>} dan_cool3_1=10;
+{===>} dan_tc_1=9.771;
+{===>} dan_anis_1=1.557;
+{===>} dan_r_1=0.455;
+{===>} dan_wh_1=599.91;
+{===>} dan_wn_1=60.82;
+
+{+ choice: "NO" "DANI" +}
+{===>} dan_choice_2="NO";
+{===>} dan_firstIt_2=0;
+{===>} dan_lastIt_2=1;
+{===>} dan_hot_2=1;
+{===>} dan_cool1_2=5;
+{===>} dan_cool2_2=10;
+{===>} dan_cool3_2=10;
+{===>} dan_tc_2=9.84;
+{===>} dan_anis_2=-1.35;
+{===>} dan_r_2=0.308;
+{===>} dan_wh_2=599.91;
+{===>} dan_wn_2=60.82;
+
+{+ choice: "NO" "DANI" +}
+{===>} dan_choice_3="NO";
+{===>} dan_firstIt_3=1;
+{===>} dan_lastIt_3=1;
+{===>} dan_hot_3=1;
+{===>} dan_cool1_3=5;
+{===>} dan_cool2_3=10;
+{===>} dan_cool3_3=10;
+{===>} dan_tc_3=9.84;
+{===>} dan_anis_3=-1.35;
+{===>} dan_r_3=0.308;
+{===>} dan_wh_3=599.91;
+{===>} dan_wn_3=60.82;
+
+{+ choice: "NO" "DANI" +}
+{===>} dan_choice_4="NO";
+{===>} dan_firstIt_4=0;
+{===>} dan_lastIt_4=2;
+{===>} dan_hot_4=1;
+{===>} dan_cool1_4=5;
+{===>} dan_cool2_4=10;
+{===>} dan_cool3_4=10;
+{===>} dan_tc_4=9.84;
+{===>} dan_anis_4=-1.35;
+{===>} dan_r_4=0.308;
+{===>} dan_wh_4=599.91;
+{===>} dan_wn_4=60.82;
+
+{+ choice: "NO" "DANI" +}
+{===>} dan_choice_5="NO";
+{===>} dan_firstIt_5=0;
+{===>} dan_lastIt_5=2;
+{===>} dan_hot_5=1;
+{===>} dan_cool1_5=5;
+{===>} dan_cool2_5=10;
+{===>} dan_cool3_5=10;
+{===>} dan_tc_5=9.84;
+{===>} dan_anis_5=-1.35;
+{===>} dan_r_5=0.308;
+{===>} dan_wh_5=599.91;
+{===>} dan_wn_5=60.82;
+
+
+{========================== Cryo-EM parameters ============================}
+
+{* Centroid definitions *}
+{+ choice: true false +}
+{===>} centroid_rest=false;
+{===>} centroid_kscale=50.0;
+
+{* Placement of centroids in absolute coordinates *}
+{===>} xcom_1=12.3;
+{===>} ycom_1=0.8;
+{===>} zcom_1=9.2;
+
+{===>} xcom_2=12.7;
+{===>} ycom_2=-3.4;
+{===>} zcom_2=29.7;
+
+{===>} xcom_3=0.0;
+{===>} ycom_3=0.0;
+{===>} zcom_3=0.0;
+
+{===>} xcom_4=0.0;
+{===>} ycom_4=0.0;
+{===>} zcom_4=0.0;
+
+{===>} xcom_5=0.0;
+{===>} ycom_5=0.0;
+{===>} zcom_5=0.0;
+
+{===>} xcom_6=0.0;
+{===>} ycom_6=0.0;
+{===>} zcom_6=0.0;
+
+{===>} xcom_7=0.0;
+{===>} ycom_7=0.0;
+{===>} zcom_7=0.0;
+
+{===>} xcom_8=0.0;
+{===>} ycom_8=0.0;
+{===>} zcom_8=0.0;
+
+{===>} xcom_9=0.0;
+{===>} ycom_9=0.0;
+{===>} zcom_9=0.0;
+
+{===>} xcom_10=0.0;
+{===>} ycom_10=0.0;
+{===>} zcom_10=0.0;
+
+{===>} xcom_11=0.0;
+{===>} ycom_11=0.0;
+{===>} zcom_11=0.0;
+
+{===>} xcom_12=0.0;
+{===>} ycom_12=0.0;
+{===>} zcom_12=0.0;
+
+{===>} xcom_13=0.0;
+{===>} ycom_13=0.0;
+{===>} zcom_13=0.0;
+
+{===>} xcom_14=0.0;
+{===>} ycom_14=0.0;
+{===>} zcom_14=0.0;
+
+{===>} xcom_15=0.0;
+{===>} ycom_15=0.0;
+{===>} zcom_15=0.0;
+
+{===>} xcom_16=0.0;
+{===>} ycom_16=0.0;
+{===>} zcom_16=0.0;
+
+{===>} xcom_17=0.0;
+{===>} ycom_17=0.0;
+{===>} zcom_17=0.0;
+
+{===>} xcom_18=0.0;
+{===>} ycom_18=0.0;
+{===>} zcom_18=0.0;
+
+{===>} xcom_19=0.0;
+{===>} ycom_19=0.0;
+{===>} zcom_19=0.0;
+
+{===>} xcom_20=0.0;
+{===>} ycom_20=0.0;
+{===>} zcom_20=0.0;
+
+{* Are the centroid retraints ambiguous *}
+{+ choice: true false +}
+{===>} ambi_1=false;
+{+ choice: true false +}
+{===>} ambi_2=false;
+{+ choice: true false +}
+{===>} ambi_3=false;
+{+ choice: true false +}
+{===>} ambi_4=false;
+{+ choice: true false +}
+{===>} ambi_5=false;
+{+ choice: true false +}
+{===>} ambi_6=false;
+{+ choice: true false +}
+{===>} ambi_7=false;
+{+ choice: true false +}
+{===>} ambi_8=false;
+{+ choice: true false +}
+{===>} ambi_9=false;
+{+ choice: true false +}
+{===>} ambi_10=false;
+{+ choice: true false +}
+{===>} ambi_11=false;
+{+ choice: true false +}
+{===>} ambi_12=false;
+{+ choice: true false +}
+{===>} ambi_13=false;
+{+ choice: true false +}
+{===>} ambi_14=false;
+{+ choice: true false +}
+{===>} ambi_15=false;
+{+ choice: true false +}
+{===>} ambi_16=false;
+{+ choice: true false +}
+{===>} ambi_17=false;
+{+ choice: true false +}
+{===>} ambi_18=false;
+{+ choice: true false +}
+{===>} ambi_19=false;
+{+ choice: true false +}
+{===>} ambi_20=false;
+
+{* Density/XREF restraints *}
+{+ choice: true false +}
+{===>} em_rest=false;
+{===>} em_kscale=15000;
+{+ choice: true false +}
+{===>} em_it0=true;
+{+ choice: true false +}
+{===>} em_it1=true;
+{+ choice: true false +}
+{===>} em_itw=true;
+
+{* Resolution of data in angstrom *}
+{===>} em_resolution=10.0;
+
+{* Density parameters *}
+{* Number of voxels in each dimension *}
+{===>} nx=32;
+{===>} ny=32;
+{===>} nz=32;
+
+{* Length of each dimension in angstrom *}
+{===>} xlength=80.0;
+{===>} ylength=80.0;
+{===>} zlength=80.0;
+
+{* Cryo-EM scoring weights *}
+{===>} w_lcc_0=-400.0;
+{===>} w_lcc_1=-10000.0;
+{===>} w_lcc_2=-10000.0;
+
+{===================== topology and parameter files ======================}
+
+{* topology file for molecule 1 *}
+{===>} prot_top_mol1="protein-allhdg5-4.top";
+{* topology file for molecule 2 *}
+{===>} prot_top_mol2="protein-allhdg5-4.top";
+{* topology file for molecule 3 *}
+{===>} prot_top_mol3="protein-allhdg5-4.top";
+{* topology file for molecule 4 *}
+{===>} prot_top_mol4="protein-allhdg5-4.top";
+{* topology file for molecule 5 *}
+{===>} prot_top_mol5="protein-allhdg5-4.top";
+{* topology file for molecule 6 *}
+{===>} prot_top_mol6="protein-allhdg5-4.top";
+{* topology file for molecule 7 *}
+{===>} prot_top_mol7="protein-allhdg5-4.top";
+{* topology file for molecule 8 *}
+{===>} prot_top_mol8="protein-allhdg5-4.top";
+{* topology file for molecule 9 *}
+{===>} prot_top_mol9="protein-allhdg5-4.top";
+{* topology file for molecule 10 *}
+{===>} prot_top_mol10="protein-allhdg5-4.top";
+{* topology file for molecule 11 *}
+{===>} prot_top_mol11="protein-allhdg5-4.top";
+{* topology file for molecule 12 *}
+{===>} prot_top_mol12="protein-allhdg5-4.top";
+{* topology file for molecule 13 *}
+{===>} prot_top_mol13="protein-allhdg5-4.top";
+{* topology file for molecule 14 *}
+{===>} prot_top_mol14="protein-allhdg5-4.top";
+{* topology file for molecule 15 *}
+{===>} prot_top_mol15="protein-allhdg5-4.top";
+{* topology file for molecule 16 *}
+{===>} prot_top_mol16="protein-allhdg5-4.top";
+{* topology file for molecule 17 *}
+{===>} prot_top_mol17="protein-allhdg5-4.top";
+{* topology file for molecule 18 *}
+{===>} prot_top_mol18="protein-allhdg5-4.top";
+{* topology file for molecule 19 *}
+{===>} prot_top_mol19="protein-allhdg5-4.top";
+{* topology file for molecule 20 *}
+{===>} prot_top_mol20="protein-allhdg5-4.top";
+
+{* linkage file for molecule 1 *}
+{===>} prot_link_mol1="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 2 *}
+{===>} prot_link_mol2="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 3 *}
+{===>} prot_link_mol3="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 4 *}
+{===>} prot_link_mol4="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 5 *}
+{===>} prot_link_mol5="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 6 *}
+{===>} prot_link_mol6="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 7 *}
+{===>} prot_link_mol7="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 8 *}
+{===>} prot_link_mol8="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 9 *}
+{===>} prot_link_mol9="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 10 *}
+{===>} prot_link_mol10="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 11 *}
+{===>} prot_link_mol11="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 12 *}
+{===>} prot_link_mol12="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 13 *}
+{===>} prot_link_mol13="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 14 *}
+{===>} prot_link_mol14="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 15 *}
+{===>} prot_link_mol15="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 16 *}
+{===>} prot_link_mol16="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 17 *}
+{===>} prot_link_mol17="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 18 *}
+{===>} prot_link_mol18="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 19 *}
+{===>} prot_link_mol19="protein-allhdg5-4-noter.link";
+{* linkage file for molecule 20 *}
+{===>} prot_link_mol20="protein-allhdg5-4-noter.link";
+
+{* energy parameter file for molecule 1 *}
+{===>} prot_par_mol1="protein-allhdg5-4.param";
+{* energy parameter file for molecule 2 *}
+{===>} prot_par_mol2="protein-allhdg5-4.param";
+{* energy parameter file for molecule 3 *}
+{===>} prot_par_mol3="protein-allhdg5-4.param";
+{* energy parameter file for molecule 4 *}
+{===>} prot_par_mol4="protein-allhdg5-4.param";
+{* energy parameter file for molecule 5 *}
+{===>} prot_par_mol5="protein-allhdg5-4.param";
+{* energy parameter file for molecule 6 *}
+{===>} prot_par_mol6="protein-allhdg5-4.param";
+{* energy parameter file for molecule 7 *}
+{===>} prot_par_mol7="protein-allhdg5-4.param";
+{* energy parameter file for molecule 8 *}
+{===>} prot_par_mol8="protein-allhdg5-4.param";
+{* energy parameter file for molecule 9 *}
+{===>} prot_par_mol9="protein-allhdg5-4.param";
+{* energy parameter file for molecule 10 *}
+{===>} prot_par_mol10="protein-allhdg5-4.param";
+{* energy parameter file for molecule 11 *}
+{===>} prot_par_mol11="protein-allhdg5-4.param";
+{* energy parameter file for molecule 12 *}
+{===>} prot_par_mol12="protein-allhdg5-4.param";
+{* energy parameter file for molecule 13 *}
+{===>} prot_par_mol13="protein-allhdg5-4.param";
+{* energy parameter file for molecule 14 *}
+{===>} prot_par_mol14="protein-allhdg5-4.param";
+{* energy parameter file for molecule 15 *}
+{===>} prot_par_mol15="protein-allhdg5-4.param";
+{* energy parameter file for molecule 16 *}
+{===>} prot_par_mol16="protein-allhdg5-4.param";
+{* energy parameter file for molecule 17 *}
+{===>} prot_par_mol17="protein-allhdg5-4.param";
+{* energy parameter file for molecule 18 *}
+{===>} prot_par_mol18="protein-allhdg5-4.param";
+{* energy parameter file for molecule 19 *}
+{===>} prot_par_mol19="protein-allhdg5-4.param";
+{* energy parameter file for molecule 20 *}
+{===>} prot_par_mol20="protein-allhdg5-4.param";
+
+{* type of non-bonded parameters *}
+{* specify the type of non-bonded interaction *}
+{+ choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" +}
+{===>} par_nonbonded="OPLSX";
+
+{============coarse graining topology and parameter files ==================}
+
+{* topology file for molecule 1 *}
+{===>} prot_cg_top_mol1="protein-CG-Martini-2-2.top";
+{* topology file for molecule 2 *}
+{===>} prot_cg_top_mol2="protein-CG-Martini-2-2.top";
+{* topology file for molecule 3 *}
+{===>} prot_cg_top_mol3="protein-CG-Martini-2-2.top";
+{* topology file for molecule 4 *}
+{===>} prot_cg_top_mol4="protein-CG-Martini-2-2.top";
+{* topology file for molecule 5 *}
+{===>} prot_cg_top_mol5="protein-CG-Martini-2-2.top";
+{* topology file for molecule 6 *}
+{===>} prot_cg_top_mol6="protein-CG-Martini-2-2.top";
+{* topology file for molecule 7 *}
+{===>} prot_cg_top_mol7="protein-CG-Martini-2-2.top";
+{* topology file for molecule 8 *}
+{===>} prot_cg_top_mol8="protein-CG-Martini-2-2.top";
+{* topology file for molecule 9 *}
+{===>} prot_cg_top_mol9="protein-CG-Martini-2-2.top";
+{* topology file for molecule 10 *}
+{===>} prot_cg_top_mol10="protein-CG-Martini-2-2.top";
+{* topology file for molecule 11 *}
+{===>} prot_cg_top_mol11="protein-CG-Martini-2-2.top";
+{* topology file for molecule 12 *}
+{===>} prot_cg_top_mol12="protein-CG-Martini-2-2.top";
+{* topology file for molecule 13 *}
+{===>} prot_cg_top_mol13="protein-CG-Martini-2-2.top";
+{* topology file for molecule 14 *}
+{===>} prot_cg_top_mol14="protein-CG-Martini-2-2.top";
+{* topology file for molecule 15 *}
+{===>} prot_cg_top_mol15="protein-CG-Martini-2-2.top";
+{* topology file for molecule 16 *}
+{===>} prot_cg_top_mol16="protein-CG-Martini-2-2.top";
+{* topology file for molecule 17 *}
+{===>} prot_cg_top_mol17="protein-CG-Martini-2-2.top";
+{* topology file for molecule 18 *}
+{===>} prot_cg_top_mol18="protein-CG-Martini-2-2.top";
+{* topology file for molecule 19 *}
+{===>} prot_cg_top_mol19="protein-CG-Martini-2-2.top";
+{* topology file for molecule 20 *}
+{===>} prot_cg_top_mol20="protein-CG-Martini-2-2.top";
+
+{* linkage file for molecule 1 *}
+{===>} prot_cg_link_mol1="protein-CG-Martini-2-2.link";
+{* linkage file for molecule 2 *}
+{===>} prot_cg_link_mol2="protein-CG-Martini-2-2.link";
+{* linkage file for molecule 3 *}
+{===>} prot_cg_link_mol3="protein-CG-Martini-2-2.link";
+{* linkage file for molecule 4 *}
+{===>} prot_cg_link_mol4="protein-CG-Martini-2-2.link";
+{* linkage file for molecule 5 *}
+{===>} prot_cg_link_mol5="protein-CG-Martini-2-2.link";
+{* linkage file for molecule 6 *}
+{===>} prot_cg_link_mol6="protein-CG-Martini-2-2.link";
+{* linkage file for molmolecule 7 *}
+{===>} prot_cg_link_mol7="protein-CG-Martini-2-2.link";
+{* linkage file for molecule 8 *}
+{===>} prot_cg_link_mol8="protein-CG-Martini-2-2.link";
+{* linkage file for molecule 9 *}
+{===>} prot_cg_link_mol9="protein-CG-Martini-2-2.link";
+{* linkage file for molecule 10 *}
+{===>} prot_cg_link_mol10="protein-CG-Martini-2-2.link";
+{* linkage file for molecule 11 *}
+{===>} prot_cg_link_mol11="protein-CG-Martini-2-2.link";
+{* linkage file for molecule 12 *}
+{===>} prot_cg_link_mol12="protein-CG-Martini-2-2.link";
+{* linkage file for molecule 13 *}
+{===>} prot_cg_link_mol13="protein-CG-Martini-2-2.link";
+{* linkage file for molecule 14 *}
+{===>} prot_cg_link_mol14="protein-CG-Martini-2-2.link";
+{* linkage file for molecule 15 *}
+{===>} prot_cg_link_mol15="protein-CG-Martini-2-2.link";
+{* linkage file for molecule 16 *}
+{===>} prot_cg_link_mol16="protein-CG-Martini-2-2.link";
+{* linkage file for molecule 17 *}
+{===>} prot_cg_link_mol17="protein-CG-Martini-2-2.link";
+{* linkage file for molecule 18 *}
+{===>} prot_cg_link_mol18="protein-CG-Martini-2-2.link";
+{* linkage file for molecule 19 *}
+{===>} prot_cg_link_mol19="protein-CG-Martini-2-2.link";
+{* linkage file for molecule 20 *}
+{===>} prot_cg_link_mol20="protein-CG-Martini-2-2.link";
+
+{* energy parameter file for molecule 1 *}
+{===>} prot_cg_par_mol1="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 2 *}
+{===>} prot_cg_par_mol2="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 3 *}
+{===>} prot_cg_par_mol3="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 4 *}
+{===>} prot_cg_par_mol4="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 5 *}
+{===>} prot_cg_par_mol5="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 6 *}
+{===>} prot_cg_par_mol6="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 7 *}
+{===>} prot_cg_par_mol7="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 8 *}
+{===>} prot_cg_par_mol8="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 9 *}
+{===>} prot_cg_par_mol9="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 10 *}
+{===>} prot_cg_par_mol10="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 11 *}
+{===>} prot_cg_par_mol11="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 12 *}
+{===>} prot_cg_par_mol12="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 13 *}
+{===>} prot_cg_par_mol13="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 14 *}
+{===>} prot_cg_par_mol14="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 15 *}
+{===>} prot_cg_par_mol15="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 16 *}
+{===>} prot_cg_par_mol16="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 17 *}
+{===>} prot_cg_par_mol17="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 18 *}
+{===>} prot_cg_par_mol18="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 19 *}
+{===>} prot_cg_par_mol19="protein-CG-Martini-2-2.param";
+{* energy parameter file for molecule 20 *}
+{===>} prot_cg_par_mol20="protein-CG-Martini-2-2.param";
+
+
+{===================== energy and interaction parameters ==================}
+
+{ Do you want to include dihedral angle energy terms? }
+{ choice: true false }
+dihedflag=true;
+
+{* Do you want to include the electrostatic energy term for docking? *}
+{* Note that it will be automatically included in the solvent refinement *}
+
+{* Include electrostatic during rigid body docking (it0)? *}
+{+ choice: true false +}
+{===>} elecflag_0=true;
+
+{* Give the epsilon constant for the electrostatic energy term in it0 *}
+{===>} epsilon_0=10.0;
+
+{* Use constant (cdie) or distance-dependent (rdie) dielectric in it0? *}
+{+ choice: cdie rdie +}
+{===>} dielec_0=rdie;
+
+{* Include electrostatic during semi-flexible SA (it1)? *}
+{+ choice: true false +}
+{===>} elecflag_1=true;
+
+{* Give the epsilon constant for the electrostatic energy term in it1 *}
+{===>} epsilon_1=1.0;
+
+{* Use constant (cdie) or distance-dependent (rdie) dielectric in it0? *}
+{+ choice: cdie rdie +}
+{===>} dielec_1=rdie;
+
+{* Scaling of intermolecular interactions for rigid body EM*}
+{===>} inter_rigid=1.0;
+
+{* Scaling of intermolecular interactions for semi-flexible SA*}
+{+ table: rows=3 "Rigid body dynamic " "SA with flexible side-chains (cool2)" "SA with flexible backbone and side-chains (cool3)"
+ cols=2 "Init value" "Final value" +}
+{===>} init_rigid=0.001;
+{===>} fin_rigid=0.001;
+{===>} init_cool2=0.001;
+{===>} fin_cool2=1.0;
+{===>} init_cool3=0.05;
+{===>} fin_cool3=1.0;
+
+{* Interaction matrix for non-bonded interactions*}
+{+ table: rows=6 "Mol 1" "Mol 2" "Mol 3" "Mol 4" "Mol 5" "Mol 6" "Mol 7" "Mol 8" "Mol 9" Mol 10" "Mol 11" Mol 12" "Mol 13" "Mol 14" "Mol 15" "Mol 16" "Mol 17" "Mol 18" "Mol 19" "Mol 20"
+ cols=6 "Mol 1" "Mol 2" "Mol 3" "Mol 4" "Mol 5" "Mol 6" "Mol 7" "Mol 8" "Mol 9" Mol 10" "Mol 11" Mol 12" "Mol 13" "Mol 14" "Mol 15" "Mol 16" "Mol 17" "Mol 18" "Mol 19" "Mol 20" +}
+{===>} int_1_1=1.0;
+{===>} int_1_2=1.0;
+{===>} int_1_3=1.0;
+{===>} int_1_4=1.0;
+{===>} int_1_5=1.0;
+{===>} int_1_6=1.0;
+{===>} int_1_7=1.0;
+{===>} int_1_8=1.0;
+{===>} int_1_9=1.0;
+{===>} int_1_10=1.0;
+{===>} int_1_11=1.0;
+{===>} int_1_12=1.0;
+{===>} int_1_13=1.0;
+{===>} int_1_14=1.0;
+{===>} int_1_15=1.0;
+{===>} int_1_16=1.0;
+{===>} int_1_17=1.0;
+{===>} int_1_18=1.0;
+{===>} int_1_19=1.0;
+{===>} int_1_20=1.0;
+{===>} int_2_1="N.A.";
+{===>} int_2_2=1.0;
+{===>} int_2_3=1.0;
+{===>} int_2_4=1.0;
+{===>} int_2_5=1.0;
+{===>} int_2_6=1.0;
+{===>} int_2_7=1.0;
+{===>} int_2_8=1.0;
+{===>} int_2_9=1.0;
+{===>} int_2_10=1.0;
+{===>} int_2_11=1.0;
+{===>} int_2_12=1.0;
+{===>} int_2_13=1.0;
+{===>} int_2_14=1.0;
+{===>} int_2_15=1.0;
+{===>} int_2_16=1.0;
+{===>} int_2_17=1.0;
+{===>} int_2_18=1.0;
+{===>} int_2_19=1.0;
+{===>} int_2_20=1.0;
+{===>} int_3_1="N.A.";
+{===>} int_3_2="N.A.";
+{===>} int_3_3=1.0;
+{===>} int_3_4=1.0;
+{===>} int_3_5=1.0;
+{===>} int_3_6=1.0;
+{===>} int_3_7=1.0;
+{===>} int_3_8=1.0;
+{===>} int_3_9=1.0;
+{===>} int_3_10=1.0;
+{===>} int_3_11=1.0;
+{===>} int_3_12=1.0;
+{===>} int_3_13=1.0;
+{===>} int_3_14=1.0;
+{===>} int_3_15=1.0;
+{===>} int_3_16=1.0;
+{===>} int_3_17=1.0;
+{===>} int_3_18=1.0;
+{===>} int_3_19=1.0;
+{===>} int_3_20=1.0;
+{===>} int_4_1="N.A.";
+{===>} int_4_2="N.A.";
+{===>} int_4_3="N.A.";
+{===>} int_4_4=1.0;
+{===>} int_4_5=1.0;
+{===>} int_4_6=1.0;
+{===>} int_4_7=1.0;
+{===>} int_4_8=1.0;
+{===>} int_4_9=1.0;
+{===>} int_4_10=1.0;
+{===>} int_4_11=1.0;
+{===>} int_4_12=1.0;
+{===>} int_4_13=1.0;
+{===>} int_4_14=1.0;
+{===>} int_4_15=1.0;
+{===>} int_4_16=1.0;
+{===>} int_4_17=1.0;
+{===>} int_4_18=1.0;
+{===>} int_4_19=1.0;
+{===>} int_4_20=1.0;
+{===>} int_5_1="N.A.";
+{===>} int_5_2="N.A.";
+{===>} int_5_3="N.A.";
+{===>} int_5_4="N.A.";
+{===>} int_5_5=1.0;
+{===>} int_5_6=1.0;
+{===>} int_5_7=1.0;
+{===>} int_5_8=1.0;
+{===>} int_5_9=1.0;
+{===>} int_5_10=1.0;
+{===>} int_5_11=1.0;
+{===>} int_5_12=1.0;
+{===>} int_5_13=1.0;
+{===>} int_5_14=1.0;
+{===>} int_5_15=1.0;
+{===>} int_5_16=1.0;
+{===>} int_5_17=1.0;
+{===>} int_5_18=1.0;
+{===>} int_5_19=1.0;
+{===>} int_5_20=1.0;
+{===>} int_6_1="N.A.";
+{===>} int_6_2="N.A.";
+{===>} int_6_3="N.A.";
+{===>} int_6_4="N.A.";
+{===>} int_6_5="N.A.";
+{===>} int_6_6=1.0;
+{===>} int_6_7=1.0;
+{===>} int_6_8=1.0;
+{===>} int_6_9=1.0;
+{===>} int_6_10=1.0;
+{===>} int_6_11=1.0;
+{===>} int_6_12=1.0;
+{===>} int_6_13=1.0;
+{===>} int_6_14=1.0;
+{===>} int_6_15=1.0;
+{===>} int_6_16=1.0;
+{===>} int_6_17=1.0;
+{===>} int_6_18=1.0;
+{===>} int_6_19=1.0;
+{===>} int_6_20=1.0;
+{===>} int_7_1="N.A.";
+{===>} int_7_2="N.A.";
+{===>} int_7_3="N.A.";
+{===>} int_7_4="N.A.";
+{===>} int_7_5="N.A.";
+{===>} int_7_6="N.A.";
+{===>} int_7_7=1.0;
+{===>} int_7_8=1.0;
+{===>} int_7_9=1.0;
+{===>} int_7_10=1.0;
+{===>} int_7_11=1.0;
+{===>} int_7_12=1.0;
+{===>} int_7_13=1.0;
+{===>} int_7_14=1.0;
+{===>} int_7_15=1.0;
+{===>} int_7_16=1.0;
+{===>} int_7_17=1.0;
+{===>} int_7_18=1.0;
+{===>} int_7_19=1.0;
+{===>} int_7_20=1.0;
+{===>} int_8_1="N.A.";
+{===>} int_8_2="N.A.";
+{===>} int_8_3="N.A.";
+{===>} int_8_4="N.A.";
+{===>} int_8_5="N.A.";
+{===>} int_8_6="N.A.";
+{===>} int_8_7="N.A.";
+{===>} int_8_8=1.0;
+{===>} int_8_9=1.0;
+{===>} int_8_10=1.0;
+{===>} int_8_11=1.0;
+{===>} int_8_12=1.0;
+{===>} int_8_13=1.0;
+{===>} int_8_14=1.0;
+{===>} int_8_15=1.0;
+{===>} int_8_16=1.0;
+{===>} int_8_17=1.0;
+{===>} int_8_18=1.0;
+{===>} int_8_19=1.0;
+{===>} int_8_20=1.0;
+{===>} int_9_1="N.A.";
+{===>} int_9_2="N.A.";
+{===>} int_9_3="N.A.";
+{===>} int_9_4="N.A.";
+{===>} int_9_5="N.A.";
+{===>} int_9_6="N.A.";
+{===>} int_9_7="N.A.";
+{===>} int_9_8="N.A.";
+{===>} int_9_9=1.0;
+{===>} int_9_10=1.0;
+{===>} int_9_11=1.0;
+{===>} int_9_12=1.0;
+{===>} int_9_13=1.0;
+{===>} int_9_14=1.0;
+{===>} int_9_15=1.0;
+{===>} int_9_16=1.0;
+{===>} int_9_17=1.0;
+{===>} int_9_18=1.0;
+{===>} int_9_19=1.0;
+{===>} int_9_20=1.0;
+{===>} int_10_1="N.A.";
+{===>} int_10_2="N.A.";
+{===>} int_10_3="N.A.";
+{===>} int_10_4="N.A.";
+{===>} int_10_5="N.A.";
+{===>} int_10_6="N.A.";
+{===>} int_10_7="N.A.";
+{===>} int_10_8="N.A.";
+{===>} int_10_9="N.A.";
+{===>} int_10_10=1.0;
+{===>} int_10_11=1.0;
+{===>} int_10_12=1.0;
+{===>} int_10_13=1.0;
+{===>} int_10_14=1.0;
+{===>} int_10_15=1.0;
+{===>} int_10_16=1.0;
+{===>} int_10_17=1.0;
+{===>} int_10_18=1.0;
+{===>} int_10_19=1.0;
+{===>} int_10_20=1.0;
+{===>} int_11_1="N.A.";
+{===>} int_11_2="N.A.";
+{===>} int_11_3="N.A.";
+{===>} int_11_4="N.A.";
+{===>} int_11_5="N.A.";
+{===>} int_11_6="N.A.";
+{===>} int_11_7="N.A.";
+{===>} int_11_8="N.A.";
+{===>} int_11_9="N.A.";
+{===>} int_11_10="N.A.";
+{===>} int_11_11=1.0;
+{===>} int_11_12=1.0;
+{===>} int_11_13=1.0;
+{===>} int_11_14=1.0;
+{===>} int_11_15=1.0;
+{===>} int_11_16=1.0;
+{===>} int_11_17=1.0;
+{===>} int_11_18=1.0;
+{===>} int_11_19=1.0;
+{===>} int_11_20=1.0;
+{===>} int_12_1="N.A.";
+{===>} int_12_2="N.A.";
+{===>} int_12_3="N.A.";
+{===>} int_12_4="N.A.";
+{===>} int_12_5="N.A.";
+{===>} int_12_6="N.A.";
+{===>} int_12_7="N.A.";
+{===>} int_12_8="N.A.";
+{===>} int_12_9="N.A.";
+{===>} int_12_10="N.A.";
+{===>} int_12_11="N.A.";
+{===>} int_12_12=1.0;
+{===>} int_12_13=1.0;
+{===>} int_12_14=1.0;
+{===>} int_12_15=1.0;
+{===>} int_12_16=1.0;
+{===>} int_12_17=1.0;
+{===>} int_12_18=1.0;
+{===>} int_12_19=1.0;
+{===>} int_12_20=1.0;
+{===>} int_13_1="N.A.";
+{===>} int_13_2="N.A.";
+{===>} int_13_3="N.A.";
+{===>} int_13_4="N.A.";
+{===>} int_13_5="N.A.";
+{===>} int_13_6="N.A.";
+{===>} int_13_7="N.A.";
+{===>} int_13_8="N.A.";
+{===>} int_13_9="N.A.";
+{===>} int_13_10="N.A.";
+{===>} int_13_11="N.A.";
+{===>} int_13_12="N.A.";
+{===>} int_13_13=1.0;
+{===>} int_13_14=1.0;
+{===>} int_13_15=1.0;
+{===>} int_13_16=1.0;
+{===>} int_13_17=1.0;
+{===>} int_13_18=1.0;
+{===>} int_13_19=1.0;
+{===>} int_13_20=1.0;
+{===>} int_14_1="N.A.";
+{===>} int_14_2="N.A.";
+{===>} int_14_3="N.A.";
+{===>} int_14_4="N.A.";
+{===>} int_14_5="N.A.";
+{===>} int_14_6="N.A.";
+{===>} int_14_7="N.A.";
+{===>} int_14_8="N.A.";
+{===>} int_14_9="N.A.";
+{===>} int_14_10="N.A.";
+{===>} int_14_11="N.A.";
+{===>} int_14_12="N.A.";
+{===>} int_14_13="N.A.";
+{===>} int_14_14=1.0;
+{===>} int_14_15=1.0;
+{===>} int_14_16=1.0;
+{===>} int_14_17=1.0;
+{===>} int_14_18=1.0;
+{===>} int_14_19=1.0;
+{===>} int_14_20=1.0;
+{===>} int_15_2="N.A.";
+{===>} int_15_3="N.A.";
+{===>} int_15_4="N.A.";
+{===>} int_15_5="N.A.";
+{===>} int_15_6="N.A.";
+{===>} int_15_7="N.A.";
+{===>} int_15_8="N.A.";
+{===>} int_15_9="N.A.";
+{===>} int_15_10="N.A.";
+{===>} int_15_11="N.A.";
+{===>} int_15_12="N.A.";
+{===>} int_15_13="N.A.";
+{===>} int_15_14="N.A.";
+{===>} int_15_15=1.0;
+{===>} int_15_16=1.0;
+{===>} int_15_17=1.0;
+{===>} int_15_18=1.0;
+{===>} int_15_19=1.0;
+{===>} int_15_20=1.0;
+{===>} int_16_1="N.A.";
+{===>} int_16_2="N.A.";
+{===>} int_16_3="N.A.";
+{===>} int_16_4="N.A.";
+{===>} int_16_5="N.A.";
+{===>} int_16_6="N.A.";
+{===>} int_16_7="N.A.";
+{===>} int_16_8="N.A.";
+{===>} int_16_9="N.A.";
+{===>} int_16_10="N.A.";
+{===>} int_16_11="N.A.";
+{===>} int_16_12="N.A.";
+{===>} int_16_13="N.A.";
+{===>} int_16_14="N.A.";
+{===>} int_16_15="N.A.";
+{===>} int_16_16=1.0;
+{===>} int_16_17=1.0;
+{===>} int_16_18=1.0;
+{===>} int_16_19=1.0;
+{===>} int_16_20=1.0;
+{===>} int_17_1="N.A.";
+{===>} int_17_2="N.A.";
+{===>} int_17_3="N.A.";
+{===>} int_17_4="N.A.";
+{===>} int_17_5="N.A.";
+{===>} int_17_6="N.A.";
+{===>} int_17_7="N.A.";
+{===>} int_17_8="N.A.";
+{===>} int_17_9="N.A.";
+{===>} int_17_10="N.A.";
+{===>} int_17_11="N.A.";
+{===>} int_17_12="N.A.";
+{===>} int_17_13="N.A.";
+{===>} int_17_14="N.A.";
+{===>} int_17_15="N.A.";
+{===>} int_17_16="N.A.";
+{===>} int_17_17=1.0;
+{===>} int_17_18=1.0;
+{===>} int_17_19=1.0;
+{===>} int_17_20=1.0;
+{===>} int_18_1="N.A.";
+{===>} int_18_2="N.A.";
+{===>} int_18_3="N.A.";
+{===>} int_18_4="N.A.";
+{===>} int_18_5="N.A.";
+{===>} int_18_6="N.A.";
+{===>} int_18_7="N.A.";
+{===>} int_18_8="N.A.";
+{===>} int_18_9="N.A.";
+{===>} int_18_10="N.A.";
+{===>} int_18_11="N.A.";
+{===>} int_18_12="N.A.";
+{===>} int_18_13="N.A.";
+{===>} int_18_14="N.A.";
+{===>} int_18_15="N.A.";
+{===>} int_18_16="N.A.";
+{===>} int_18_17="N.A.";
+{===>} int_18_18=1.0;
+{===>} int_18_19=1.0;
+{===>} int_18_20=1.0;
+{===>} int_19_1="N.A.";
+{===>} int_19_2="N.A.";
+{===>} int_19_3="N.A.";
+{===>} int_19_4="N.A.";
+{===>} int_19_5="N.A.";
+{===>} int_19_6="N.A.";
+{===>} int_19_7="N.A.";
+{===>} int_19_8="N.A.";
+{===>} int_19_9="N.A.";
+{===>} int_19_10="N.A.";
+{===>} int_19_11="N.A.";
+{===>} int_19_12="N.A.";
+{===>} int_19_13="N.A.";
+{===>} int_19_14="N.A.";
+{===>} int_19_15="N.A.";
+{===>} int_19_16="N.A.";
+{===>} int_19_17="N.A.";
+{===>} int_19_18="N.A.";
+{===>} int_19_19=1.0;
+{===>} int_19_20=1.0;
+{===>} int_20_1="N.A.";
+{===>} int_20_2="N.A.";
+{===>} int_20_3="N.A.";
+{===>} int_20_4="N.A.";
+{===>} int_20_5="N.A.";
+{===>} int_20_6="N.A.";
+{===>} int_20_7="N.A.";
+{===>} int_20_8="N.A.";
+{===>} int_20_9="N.A.";
+{===>} int_20_10="N.A.";
+{===>} int_20_11="N.A.";
+{===>} int_20_12="N.A.";
+{===>} int_20_13="N.A.";
+{===>} int_20_14="N.A.";
+{===>} int_20_15="N.A.";
+{===>} int_20_16="N.A.";
+{===>} int_20_17="N.A.";
+{===>} int_20_18="N.A.";
+{===>} int_20_19="N.A.";
+{===>} int_20_20=1.0;
+
+{===================== Number of structures to dock =======================}
+{* Setting for the rigid-body (it0) and semi-flexible refiment (it1) *}
+
+{* number of structures for rigid body docking *}
+{===>} structures_0=1000;
+ keepstruct_0=&structures_0;
+{* number of structures for refinement *}
+{===>} structures_1=200;
+ keepstruct_1=&structures_1;
+ keepstruct_2=&structures_1;
+{* number of structures to be analysed*}
+{===>} anastruc_1=200;
+ anastruc_0=&anastruc_1;
+ anastruc_2=&anastruc_1;
+
+{* Sampling of symmetry related solutions *}
+
+{* Sample 180 degrees rotated solutions during rigid body EM? *}
+{+ choice: true false +}
+{===>} rotate180_it0=true;
+
+{* Sample 180 degrees rotated solutions during semi-flexible SA?*}
+{+ choice: true false +}
+{===>} rotate180_it1=false;
+
+
+{=========================== DOCKING protocol =============================}
+{* Cross-dock all combinations in the ensembles of starting structures? *}
+{* Turn off this option if you only want to dock structure 1 of ensemble A *}
+{* to structure 1 of ensemble B, structure 2 to structure 2, etc. *}
+{+ choice: true false +}
+{===>} crossdock=true;
+
+{* Randomize starting orientations? *}
+{+ choice: true false +}
+{===>} randorien=true;
+
+{* Expand starting orientations? *}
+{+ choice: true false +}
+{===>} expand=false;
+
+{* Expansion percentage *}
+{===>} expansion=0.2;
+
+{* Random rotation angle *}
+{===>} randangle=6;
+
+{* Rebuild missing atoms in the context of the complex? (refinement mode) *}
+{+ choice: true false +}
+{===>} rebuildcplx=false;
+
+{* Perform initial rigid body minimisation? *}
+{+ choice: true false +}
+{===>} rigidmini=true;
+
+{* Allow translation in rigid body minimisation? *}
+{+ choice: true false +}
+{===>} rigidtrans=true;
+
+{* Number of trials for rigid body minimisation? *}
+{===>} ntrials=5;
+
+{* initial seed for random number generator *}
+{* change to get different initial velocities *}
+{===>} iniseed=917;
+
+{* temperature for rigid body high temperature TAD *}
+{===>} tadhigh_t=2000;
+
+{* initial temperature for rigid body first TAD cooling step *}
+{===>} tadinit1_t=2000;
+
+{* final temperature after first cooling step *}
+{===>} tadfinal1_t=500;
+
+{* initial temperature for second TAD cooling step with flexible side-chain at the inferface *}
+{===>} tadinit2_t=1000;
+
+{* finale temperature after second cooling step *}
+{===>} tadfinal2_t=50;
+
+{* initial temperature for third TAD cooling step with fully flexible interface *}
+{===>} tadinit3_t=1000;
+
+{* finale temperature after third cooling step *}
+{===>} tadfinal3_t=50;
+
+{* time step *}
+{===>} timestep=0.002;
+{* factor for timestep in TAD *}
+{===>} tadfactor=8;
+
+{* Number of EM steps for translational minimisation? *}
+{===>} emstepstrans=1000;
+
+{* number of MD steps for rigid body high temperature TAD *}
+{===>} initiosteps=500;
+
+{* number of MD steps during first rigid body cooling stage *}
+{===>} cool1_steps=500;
+
+{* number of MD steps during second cooling stage with flexible side-chains at interface *}
+{===>} cool2_steps=1000;
+
+{* number of MD steps during third cooling stage with fully flexible interface *}
+{===>} cool3_steps=1000;
+
+
+{======================= Solvated rigid body docking=======================}
+{* perform solvated docking ? *}
+{+ choice: true false +}
+{===>} waterdock=false;
+
+{* which method to use for solvating? *}
+{* db: database-based (recommended), restraints: for restrained solvating to amino-acid most often forming
+water mediated contacts and blank (""): for uniform waterlayer *}
+{+ choice: "db" "restraints" "" +}
+{===>} solvate_method="db";
+
+{* which propensity database to use? *}
+{* statistical: based on an analysis of water-mediated contacts in the PDB, kyte-doolittle: based on the Kyte-Doolittle hydrophobicity scalte *}
+{+ choice: "statistical" "kytedoolittle" +}
+{===>} db_method="kytedoolittle";
+
+{* initial cutoff for restraints solvating method *}
+{* all waters further away from a highly occuring water solvated residue will be removed in the generation
+of the initial solvation shell *}
+{===>} water_restraint_initial=5.0;
+
+{* cutoff for restraints solvating method *}
+{* upper distance limit for defining distance restraints between water and amino-acids often found to be
+involved in water-mediated contacts *}
+{===>} water_restraint_cutoff=5.0;
+
+{* force constant for restrainted solvating method *}
+{===>} water_restraint_scale=25.0;
+
+{* fraction of water to keep *}
+{* this is the fraction of all interface water after the initial rigid body docking that will be kept
+(note that more waters might be removed if the interaction energy is unfavorable *}
+{===>} water_tokeep=0.50;
+
+{* fraction of water around DNA to keep *}
+{* this is the fraction of interface water involving DNA phoshpates after the initial rigid body docking that will be kept
+(note that more waters might be removed if the interaction energy is unfavorable *}
+{===>} dnap_water_tokeep=0.75;
+
+{* random fraction to be added to the fraction of water to keep *}
+{===>} water_randfrac=0.0;
+
+{* water-protein surface-cutoff *}
+{* waters further away than this cutoff distance from any component of the complex will be removed *}
+{===>} water_surfcutoff=8.0;
+
+{* do some water analysis *}
+{+ choice: true false +}
+{===>} water_analysis=false;
+
+{* allows translation of water molecules during rigid-body docking, true or false: *}
+{+ choice: true false +}
+{===>} transwater=true;
+
+{* number of different initial solvation shells to generate *}
+{===>} waterensemble=1;
+
+
+{==================== final explicit solvent refinement ==================}
+{* Do you want to refine your docking models in explicit solvent? *}
+{+ choice: "yes" "no" +}
+{===>} firstwater="yes";
+
+{* Build explicit solvent shell? (Can be turned off the large molecules or when morphing CG to AA models) *}
+{* Only EM will then be performed *}
+{+ choice: true false +}
+{===>} solvshell=false;
+
+{* Which solvent do you want to use? *}
+{+ choice: "water" "dmso" +}
+{===>} solvent="water";
+
+{* number of structures for the explicit solvent refinement *}
+{* the n best structures will be refined *}
+{===>} waterrefine=200;
+ structures_2=&waterrefine;
+
+{* number of steps for heating phase (100, 200, 300K)? *}
+{===>} waterheatsteps=100;
+
+{* number of steps for 300K sampling phase? *}
+{===>} watersteps=1250;
+
+{* number of steps for cooling phase (300, 200, 100K)? *}
+{===>} watercoolsteps=500;
+
+{* write additional PDB files including solvent ? *}
+{+ choice: true false +}
+{===>} keepwater=false;
+
+
+{================================ Scoring =================================}
+{* Settings for the scoring of the docking solutions *}
+
+{* Define the weights for the various terms for the sorting of structures (scoring) *}
+{+ table: rows=15 "Evdw" "Eelec" "Eair" "Erg" "Esani" "Exrdc" "Expcs" "Edani" "Evean" "Ecdih" "Esym" "Ezres" "BSA" "dEint" "Edesolv"
+ cols=3 "Rigid body EM" "semi-flexible SA" "Water refinement" +}
+{===>} w_vdw_0=0.01;
+{===>} w_vdw_1=1.0;
+{===>} w_vdw_2=1.0;
+
+{===>} w_elec_0=1.0;
+{===>} w_elec_1=1.0;
+{===>} w_elec_2=0.2;
+
+{===>} w_dist_0=0.01;
+{===>} w_dist_1=0.1;
+{===>} w_dist_2=0.1;
+
+{===>} w_rg_0=0.1;
+{===>} w_rg_1=1.0;
+{===>} w_rg_2=1.0;
+
+{===>} w_sani_0=0.1;
+{===>} w_sani_1=0.1;
+{===>} w_sani_2=0.1;
+
+{===>} w_xrdc_0=0.1;
+{===>} w_xrdc_1=0.1;
+{===>} w_xrdc_2=0.1;
+
+{===>} w_xpcs_0=0.1;
+{===>} w_xpcs_1=0.1;
+{===>} w_xpcs_2=0.1;
+
+{===>} w_dani_0=0.01;
+{===>} w_dani_1=0.1;
+{===>} w_dani_2=0.1;
+
+{===>} w_vean_0=0.1;
+{===>} w_vean_1=0.1;
+{===>} w_vean_2=0.1;
+
+{===>} w_cdih_0=0.0;
+{===>} w_cdih_1=0.0;
+{===>} w_cdih_2=0.0;
+
+{===>} w_sym_0=0.1;
+{===>} w_sym_1=0.1;
+{===>} w_sym_2=0.1;
+
+{===>} w_zres_0=0.1;
+{===>} w_zres_1=0.1;
+{===>} w_zres_2=0.1;
+
+{===>} w_bsa_0=-0.01;
+{===>} w_bsa_1=-0.01;
+{===>} w_bsa_2=0.0;
+
+{===>} w_deint_0=0.0;
+{===>} w_deint_1=0.0;
+{===>} w_deint_2=0.0;
+
+{===>} w_desolv_0=1.0;
+{===>} w_desolv_1=1.0;
+{===>} w_desolv_2=1.0;
+
+{* It is possible to skip structures in the selection of structure in it0 *}
+{* Give for this the number of structures to skip: *}
+{===>} skip_struc=0;
+
+
+{======================= analysis and clustering ==========================}
+{* Full or limited analysis of results? *}
+{+ choice: "full" "cluster" "none" +}
+{===>} runana="cluster";
+
+{* Cutoff distance (proton-acceptor) to define an hydrogen bond? *}
+{===>} dist_hb=2.5;
+
+{* Cutoff distance (carbon-carbon) to define an hydrophobic contact? *}
+{===>} dist_nb=3.9;
+
+{* Clustering method (RMSD or Fraction of Common Contacts (FCC)) *}
+{+ choice: "RMSD" "FCC" +}
+{===>} clust_meth="FCC";
+
+{* RMSD cutoff for clustering? (Recommended values: RMSD 7.5, FCC 0.60) *}
+{===>} clust_cutoff=0.60;
+
+{* Minimum cluster size? *}
+{===>} clust_size=4;
+
+{* Chain-Agnostic Algorithm (used for FCC clustering in symmetrical complexes) *}
+{+ choice: "true" "false" +}
+{===>} fcc_ignc=false;
+
+{======================= final clean-up ===================================}
+{* Clean up the run directory after completion (only files for struct #1 are kept) ? *}
+{+ choice: true false +}
+{===>} cleanup=true;
+
+
+{============================ parallel jobs ===============================}
+{* How many nodes do you want to use in parallel? *}
+{* leave unused fields blank, make sure that the queues are actually running *}
+{+ table: rows=10 "1" "2" "3" "4" "5" "6" "7" "8" "9" "10"
+ cols=3 "queue command" "cns executable" "number of jobs" +}
+
+{===>} queue_1="ssub short";
+{===>} cns_exe_1="/home/software/science/cns/cns_solve_1.31-UU/intel-x86_64bit-linux/bin/cns";
+{===>} cpunumber_1=50;
+
+{===>} queue_2="";
+{===>} cns_exe_2="";
+{===>} cpunumber_2=0;
+
+{===>} queue_3="";
+{===>} cns_exe_3="";
+{===>} cpunumber_3=0;
+
+{===>} queue_4="";
+{===>} cns_exe_4="";
+{===>} cpunumber_4=0;
+
+{===>} queue_5="";
+{===>} cns_exe_5="";
+{===>} cpunumber_5=0;
+
+{===>} queue_6="";
+{===>} cns_exe_6="";
+{===>} cpunumber_6=0;
+
+{===>} queue_7="";
+{===>} cns_exe_7="";
+{===>} cpunumber_7=0;
+
+{===>} queue_8="";
+{===>} cns_exe_8="";
+{===>} cpunumber_8=0;
+
+{===>} queue_9="";
+{===>} cns_exe_9="";
+{===>} cpunumber_9=0;
+
+{===>} queue_10="";
+{===>} cns_exe_10="";
+{===>} cpunumber_10=0;
+
+{===========================================================================}
+{ things below this line do not normally need to be changed }
+{===========================================================================}
+
+) {- end block parameter definition -}
+
+!for global parameters (local variables (suffix ) => global variables):
+evaluate (&saprotocol.crossdock=&crossdock)
+evaluate (&saprotocol.randorien=&randorien)
+evaluate (&saprotocol.rebuildcplx=&rebuildcplx)
+evaluate (&saprotocol.rigidmini=&rigidmini)
+evaluate (&saprotocol.rigidtrans=&rigidtrans)
+evaluate (&saprotocol.expand=&expand)
+evaluate (&saprotocol.expansion=&expansion)
+evaluate (&saprotocol.randangle=&randangle)
+
+if (&saprotocol.expand eq true) then
+ evaluate (&saprotocol.randorien=false)
+ evaluate (&saprotocol.rigidmini=false)
+end if
+
+evaluate (&saprotocol.ntrials=&ntrials)
+evaluate (&saprotocol.iniseed=&iniseed)
+evaluate (&saprotocol.tadhigh_t=&tadhigh_t)
+evaluate (&saprotocol.t1_init=&tadinit1_t)
+evaluate (&saprotocol.t2_init=&tadinit2_t)
+evaluate (&saprotocol.t3_init=&tadinit3_t)
+evaluate (&saprotocol.t1_final=&tadfinal1_t)
+evaluate (&saprotocol.t2_final=&tadfinal2_t)
+evaluate (&saprotocol.t3_final=&tadfinal3_t)
+evaluate (&saprotocol.inter_rigid=&inter_rigid)
+evaluate (&saprotocol.inter_init_rigid=&init_rigid)
+evaluate (&saprotocol.inter_fin_rigid=&fin_rigid)
+evaluate (&saprotocol.inter_init_cool2=&init_cool2)
+evaluate (&saprotocol.inter_fin_cool2=&fin_cool2)
+evaluate (&saprotocol.inter_init_cool3=&init_cool3)
+evaluate (&saprotocol.inter_fin_cool3=&fin_cool3)
+evaluate (&saprotocol.rotate180_it0=&rotate180_it0)
+evaluate (&saprotocol.rotate180_it1=&rotate180_it1)
+evaluate (&saprotocol.tempstep=50)
+evaluate (&saprotocol.timestep=×tep)
+evaluate (&saprotocol.tadfactor=&tadfactor)
+evaluate (&saprotocol.emstepstrans=&emstepstrans)
+evaluate (&saprotocol.initiosteps=&initiosteps)
+evaluate (&saprotocol.cool1_steps=&cool1_steps)
+evaluate (&saprotocol.cool2_steps=&cool2_steps)
+evaluate (&saprotocol.cool3_steps=&cool3_steps)
+evaluate (&saprotocol.fbeta=100)
+evaluate (&saprotocol.mass=100)
+
+evaluate (&filenames.fileroot=&fileroot)
+evaluate (&filenames.template=&fileroot + "_1.pdb")
+
+evaluate (&iterations.ini_count =1)
+evaluate (&iterations.structures =&structures_$iteration)
+evaluate (&iterations.keepstruct =&keepstruct_$iteration)
+evaluate (&iterations.w_vdw =&w_vdw_$iteration)
+evaluate (&iterations.w_elec =&w_elec_$iteration)
+evaluate (&iterations.w_dist =&w_dist_$iteration)
+evaluate (&iterations.w_rg =&w_rg_$iteration)
+evaluate (&iterations.w_sani =&w_sani_$iteration)
+evaluate (&iterations.w_xrdc =&w_xrdc_$iteration)
+evaluate (&iterations.w_xpcs =&w_xpcs_$iteration)
+evaluate (&iterations.w_dani =&w_dani_$iteration)
+evaluate (&iterations.w_vean =&w_vean_$iteration)
+evaluate (&iterations.w_cdih =&w_cdih_$iteration)
+evaluate (&iterations.w_sym =&w_sym_$iteration)
+evaluate (&iterations.w_zres =&w_zres_$iteration)
+evaluate (&iterations.w_bsa =&w_bsa_$iteration)
+evaluate (&iterations.w_deint =&w_deint_$iteration)
+evaluate (&iterations.w_desolv =&w_desolv_$iteration)
+evaluate (&iterations.anastruc =&anastruc_$iteration)
+evaluate (&iterations.w_lcc = &w_lcc_$iteration)
+
+
+evaluate ($Data.ncomponents=&ncomponents)
+
+evaluate ($nmol=1)
+while ($nmol <= $Data.ncomponents) loop mol
+
+ !aa topology, linkage and parameters files
+ evaluate (&toppar.prot_top_$nmol=&prot_top_mol$nmol )
+ evaluate (&toppar.prot_link_$nmol=&prot_link_mol$nmol )
+ evaluate (&toppar.prot_par_$nmol=&prot_par_mol$nmol )
+
+ !coarse grained topology, linkage and parameters files
+ evaluate (&toppar.prot_cg_top_$nmol=&prot_cg_top_mol$nmol )
+ evaluate (&toppar.prot_cg_link_$nmol=&prot_cg_link_mol$nmol )
+ evaluate (&toppar.prot_cg_par_$nmol=&prot_cg_par_mol$nmol )
+
+ !molecule related (coordinate files, rootname, fix, type, coarse grained, segid)
+ evaluate (&toppar.prot_coor_$nmol=&prot_coor_mol$nmol)
+ evaluate (&toppar.prot_root_$nmol=&prot_root_mol$nmol)
+ evaluate (&toppar.fix_origin_$nmol=&fix_origin_mol$nmol)
+ evaluate (&toppar.dna_$nmol=&dna_mol$nmol)
+ evaluate (&toppar.cyclicpept_$nmol=&cyclicpept_mol$nmol)
+ evaluate (&toppar.shape_$nmol=&shape_mol$nmol)
+ evaluate (&toppar.cg_$nmol=&cg_mol$nmol)
+ evaluate (&toppar.prot_segid_$nmol=&prot_segid_mol$nmol)
+
+ !semi flexible segments
+ evaluate (&toppar.nseg_$nmol=&nseg_$nmol)
+ evaluate ($nseg = 1)
+ while ($nseg <= &toppar.nseg_$nmol) loop seg
+ evaluate (&toppar.start_seg_$nmol_$nseg=&start_seg_$nmol_$nseg)
+ evaluate (&toppar.end_seg_$nmol_$nseg=&end_seg_$nmol_$nseg)
+ evaluate ($nseg = $nseg + 1)
+ end loop seg
+
+ !fully flexible segments
+ evaluate (&toppar.nfle_$nmol=&nfle_$nmol)
+ evaluate ($nfle = 1)
+ while ($nfle <= &toppar.nfle_$nmol) loop fle
+ evaluate (&toppar.start_fle_$nmol_$nfle=&start_fle_$nmol_$nfle)
+ evaluate (&toppar.end_fle_$nmol_$nfle=&end_fle_$nmol_$nfle)
+ evaluate ($nfle = $nfle + 1)
+ end loop fle
+
+ !histidine patches
+ evaluate (&toppar.autohis=&autohis)
+ evaluate (&toppar.nhisd_$nmol=&numhisd_$nmol)
+ evaluate ($ncc=1)
+ while ($ncc <= &toppar.nhisd_$nmol) loop hisd
+ evaluate (&toppar.hisd_resid_$nmol_$ncc=&hisd_$nmol_$ncc)
+ evaluate ($ncc = $ncc + 1)
+ end loop hisd
+
+ evaluate (&toppar.nhise_$nmol=&numhise_$nmol)
+ evaluate ($ncc=1)
+ while ($ncc <= &toppar.nhise_$nmol) loop hisd
+ evaluate (&toppar.hise_resid_$nmol_$ncc=&hise_$nmol_$ncc)
+ evaluate ($ncc = $ncc + 1)
+ end loop hisd
+
+ evaluate ($nmol = $nmol + 1)
+
+end loop mol
+
+! non-bonded parameter set to use
+evaluate (&toppar.par_nonbonded=&par_nonbonded)
+
+! z-restraining
+evaluate ($Data.flags.zres = &zres_on)
+evaluate ($Data.numzres=&numzres)
+evaluate ($ncc=1)
+while ($ncc <= &numzres) loop zres
+ evaluate (&toppar.zres_sta_$ncc=&zres_sta_$ncc)
+ evaluate (&toppar.zres_end_$ncc=&zres_end_$ncc)
+ evaluate (&toppar.zres_seg_$ncc=&zres_seg_$ncc)
+ evaluate (&toppar.zres_type_$ncc=&zres_type_$ncc)
+ evaluate ($ncc = $ncc + 1)
+end loop zres
+
+! NCS restraints
+evaluate ($Data.kncs=&kncs)
+evaluate ($Data.flags.ncs = &ncs_on)
+evaluate ($Data.numncs=&numncs)
+evaluate ($ncc=1)
+while ($ncc <= &numncs) loop ncs
+ evaluate (&toppar.ncs_sta1_$ncc=&ncs_sta1_$ncc)
+ evaluate (&toppar.ncs_end1_$ncc=&ncs_end1_$ncc)
+ evaluate (&toppar.ncs_seg1_$ncc=&ncs_seg1_$ncc)
+ evaluate (&toppar.ncs_sta2_$ncc=&ncs_sta2_$ncc)
+ evaluate (&toppar.ncs_end2_$ncc=&ncs_end2_$ncc)
+ evaluate (&toppar.ncs_seg2_$ncc=&ncs_seg2_$ncc)
+ evaluate ($ncc = $ncc + 1)
+end loop ncs
+
+! Symmetry restraints
+evaluate ($Data.ksym=&ksym)
+evaluate ($Data.flags.sym = &sym_on)
+evaluate ($Data.numc2sym=&numc2sym)
+evaluate ($nsym=1)
+while ($nsym <= &numc2sym) loop sym
+ evaluate (&toppar.c2sym_sta1_$nsym=&c2sym_sta1_$nsym)
+ evaluate (&toppar.c2sym_end1_$nsym=&c2sym_end1_$nsym)
+ evaluate (&toppar.c2sym_seg1_$nsym=&c2sym_seg1_$nsym)
+ evaluate (&toppar.c2sym_sta2_$nsym=&c2sym_sta2_$nsym)
+ evaluate (&toppar.c2sym_end2_$nsym=&c2sym_end2_$nsym)
+ evaluate (&toppar.c2sym_seg2_$nsym=&c2sym_seg2_$nsym)
+ evaluate ($nsym = $nsym + 1)
+end loop sym
+
+evaluate ($Data.numc3sym=&numc3sym)
+evaluate ($nsym=1)
+while ($nsym <= &numc3sym) loop sym
+ evaluate (&toppar.c3sym_sta1_$nsym=&c3sym_sta1_$nsym)
+ evaluate (&toppar.c3sym_end1_$nsym=&c3sym_end1_$nsym)
+ evaluate (&toppar.c3sym_seg1_$nsym=&c3sym_seg1_$nsym)
+ evaluate (&toppar.c3sym_sta2_$nsym=&c3sym_sta2_$nsym)
+ evaluate (&toppar.c3sym_end2_$nsym=&c3sym_end2_$nsym)
+ evaluate (&toppar.c3sym_seg2_$nsym=&c3sym_seg2_$nsym)
+ evaluate (&toppar.c3sym_sta3_$nsym=&c3sym_sta3_$nsym)
+ evaluate (&toppar.c3sym_end3_$nsym=&c3sym_end3_$nsym)
+ evaluate (&toppar.c3sym_seg3_$nsym=&c3sym_seg3_$nsym)
+ evaluate ($nsym = $nsym + 1)
+end loop sym
+
+evaluate ($Data.nums3sym=&nums3sym)
+evaluate ($nsym=1)
+while ($nsym <= &nums3sym) loop sym
+ evaluate (&toppar.s3sym_sta1_$nsym=&s3sym_sta1_$nsym)
+ evaluate (&toppar.s3sym_end1_$nsym=&s3sym_end1_$nsym)
+ evaluate (&toppar.s3sym_seg1_$nsym=&s3sym_seg1_$nsym)
+ evaluate (&toppar.s3sym_sta2_$nsym=&s3sym_sta2_$nsym)
+ evaluate (&toppar.s3sym_end2_$nsym=&s3sym_end2_$nsym)
+ evaluate (&toppar.s3sym_seg2_$nsym=&s3sym_seg2_$nsym)
+ evaluate (&toppar.s3sym_sta3_$nsym=&s3sym_sta3_$nsym)
+ evaluate (&toppar.s3sym_end3_$nsym=&s3sym_end3_$nsym)
+ evaluate (&toppar.s3sym_seg3_$nsym=&s3sym_seg3_$nsym)
+ evaluate ($nsym = $nsym + 1)
+end loop sym
+
+evaluate ($Data.numc4sym=&numc4sym)
+evaluate ($nsym=1)
+while ($nsym <= &numc4sym) loop sym
+ evaluate (&toppar.c4sym_sta1_$nsym=&c4sym_sta1_$nsym)
+ evaluate (&toppar.c4sym_end1_$nsym=&c4sym_end1_$nsym)
+ evaluate (&toppar.c4sym_seg1_$nsym=&c4sym_seg1_$nsym)
+ evaluate (&toppar.c4sym_sta2_$nsym=&c4sym_sta2_$nsym)
+ evaluate (&toppar.c4sym_end2_$nsym=&c4sym_end2_$nsym)
+ evaluate (&toppar.c4sym_seg2_$nsym=&c4sym_seg2_$nsym)
+ evaluate (&toppar.c4sym_sta3_$nsym=&c4sym_sta3_$nsym)
+ evaluate (&toppar.c4sym_end3_$nsym=&c4sym_end3_$nsym)
+ evaluate (&toppar.c4sym_seg3_$nsym=&c4sym_seg3_$nsym)
+ evaluate (&toppar.c4sym_sta4_$nsym=&c4sym_sta4_$nsym)
+ evaluate (&toppar.c4sym_end4_$nsym=&c4sym_end4_$nsym)
+ evaluate (&toppar.c4sym_seg4_$nsym=&c4sym_seg4_$nsym)
+ evaluate ($nsym = $nsym + 1)
+end loop sym
+
+evaluate ($Data.numc5sym=&numc5sym)
+evaluate ($nsym=1)
+while ($nsym <= &numc5sym) loop sym
+ evaluate (&toppar.c5sym_sta1_$nsym=&c5sym_sta1_$nsym)
+ evaluate (&toppar.c5sym_end1_$nsym=&c5sym_end1_$nsym)
+ evaluate (&toppar.c5sym_seg1_$nsym=&c5sym_seg1_$nsym)
+ evaluate (&toppar.c5sym_sta2_$nsym=&c5sym_sta2_$nsym)
+ evaluate (&toppar.c5sym_end2_$nsym=&c5sym_end2_$nsym)
+ evaluate (&toppar.c5sym_seg2_$nsym=&c5sym_seg2_$nsym)
+ evaluate (&toppar.c5sym_sta3_$nsym=&c5sym_sta3_$nsym)
+ evaluate (&toppar.c5sym_end3_$nsym=&c5sym_end3_$nsym)
+ evaluate (&toppar.c5sym_seg3_$nsym=&c5sym_seg3_$nsym)
+ evaluate (&toppar.c5sym_sta4_$nsym=&c5sym_sta4_$nsym)
+ evaluate (&toppar.c5sym_end4_$nsym=&c5sym_end4_$nsym)
+ evaluate (&toppar.c5sym_seg4_$nsym=&c5sym_seg4_$nsym)
+ evaluate (&toppar.c5sym_sta5_$nsym=&c5sym_sta5_$nsym)
+ evaluate (&toppar.c5sym_end5_$nsym=&c5sym_end5_$nsym)
+ evaluate (&toppar.c5sym_seg5_$nsym=&c5sym_seg5_$nsym)
+ evaluate ($nsym = $nsym + 1)
+end loop sym
+
+
+evaluate ($Data.numc6sym=&numc6sym)
+evaluate ($nsym=1)
+while ($nsym <= &numc6sym) loop sym
+ evaluate (&toppar.c6sym_sta1_$nsym=&c6sym_sta1_$nsym)
+ evaluate (&toppar.c6sym_end1_$nsym=&c6sym_end1_$nsym)
+ evaluate (&toppar.c6sym_seg1_$nsym=&c6sym_seg1_$nsym)
+ evaluate (&toppar.c6sym_sta2_$nsym=&c6sym_sta2_$nsym)
+ evaluate (&toppar.c6sym_end2_$nsym=&c6sym_end2_$nsym)
+ evaluate (&toppar.c6sym_seg2_$nsym=&c6sym_seg2_$nsym)
+ evaluate (&toppar.c6sym_sta3_$nsym=&c6sym_sta3_$nsym)
+ evaluate (&toppar.c6sym_end3_$nsym=&c6sym_end3_$nsym)
+ evaluate (&toppar.c6sym_seg3_$nsym=&c6sym_seg3_$nsym)
+ evaluate (&toppar.c6sym_sta4_$nsym=&c6sym_sta4_$nsym)
+ evaluate (&toppar.c6sym_end4_$nsym=&c6sym_end4_$nsym)
+ evaluate (&toppar.c6sym_seg4_$nsym=&c6sym_seg4_$nsym)
+ evaluate (&toppar.c6sym_sta5_$nsym=&c6sym_sta5_$nsym)
+ evaluate (&toppar.c6sym_end5_$nsym=&c6sym_end5_$nsym)
+ evaluate (&toppar.c6sym_seg5_$nsym=&c6sym_seg5_$nsym)
+ evaluate (&toppar.c6sym_sta6_$nsym=&c6sym_sta6_$nsym)
+ evaluate (&toppar.c6sym_end6_$nsym=&c6sym_end6_$nsym)
+ evaluate (&toppar.c6sym_seg6_$nsym=&c6sym_seg6_$nsym)
+ evaluate ($nsym = $nsym + 1)
+end loop sym
+
+if ( $Data.numc2sym eq 6) then
+ evaluate (&saprotocol.rotate180_it0 = false)
+ evaluate (&saprotocol.rotate180_it1 = false)
+end if
+if ( $Data.numc3sym ne 0) then
+ evaluate (&saprotocol.rotate180_it0 = false)
+ evaluate (&saprotocol.rotate180_it1 = false)
+end if
+if ( $Data.numc4sym ne 0) then
+ evaluate (&saprotocol.rotate180_it0 = false)
+ evaluate (&saprotocol.rotate180_it1 = false)
+end if
+if ( $Data.numc5sym ne 0) then
+ evaluate (&saprotocol.rotate180_it0 = false)
+ evaluate (&saprotocol.rotate180_it1 = false)
+end if
+if ( $Data.numc6sym ne 0) then
+ evaluate (&saprotocol.rotate180_it0 = false)
+ evaluate (&saprotocol.rotate180_it1 = false)
+end if
+
+
+!Dihedrals, DNA and distance restraints
+evaluate ($Data.dnarest = &dnarest_on)
+evaluate ($Data.flags.cdih = &dihedrals_on)
+evaluate ($Data.cdih.on = &dihedrals_on)
+evaluate ($Data.ssdihed = &ssdihed)
+evaluate ($Data.error_dih = &error_dih)
+evaluate ($Data.dihedrals.on=&dihedrals_on)
+evaluate ($Data.dihedrals_hot=&dihedrals_hot)
+evaluate ($Data.dihedrals_cool1=&dihedrals_cool1)
+evaluate ($Data.dihedrals_cool2=&dihedrals_cool2)
+evaluate ($Data.dihedrals_cool3=&dihedrals_cool3)
+evaluate ($Data.hbonds_on=&hbonds_on)
+
+! RDC restraints
+evaluate ($Data.flags.vean = false)
+evaluate ($Data.flags.xrdc = false)
+evaluate ($Data.flags.sani = false)
+evaluate ($Data.numrdc=&numrdc)
+evaluate ($ncc=1)
+while ($ncc <= $Data.numrdc) loop rdc
+ if (&rdc_choice_$ncc = "VANGLE") then
+ evaluate ($Data.flags.vean = true)
+ end if
+ if (&rdc_choice_$ncc = "SANI") then
+ evaluate ($Data.flags.sani = true)
+ end if
+ if (&rdc_choice_$ncc = "XRDC") then
+ evaluate ($Data.flags.xrdc = true)
+ end if
+ evaluate ($Data.rdc_choice_$ncc=&rdc_choice_$ncc)
+ evaluate ($Data.rdc_firstIt_$ncc=&rdc_firstIt_$ncc)
+ evaluate ($Data.rdc_lastIt_$ncc=&rdc_lastIt_$ncc)
+ evaluate ($Data.rdc_hot_$ncc=&rdc_hot_$ncc)
+ evaluate ($Data.rdc_cool1_$ncc=&rdc_cool1_$ncc)
+ evaluate ($Data.rdc_cool2_$ncc=&rdc_cool2_$ncc)
+ evaluate ($Data.rdc_cool3_$ncc=&rdc_cool3_$ncc)
+ evaluate ($Data.rdc_r_$ncc=&rdc_r_$ncc)
+ evaluate ($Data.rdc_d_$ncc=&rdc_d_$ncc)
+ evaluate ($Data.ini_bor_hot_$ncc=&ini_bor_hot_$ncc)
+ evaluate ($Data.ini_bor_cool1_$ncc=&ini_bor_cool1_$ncc)
+ evaluate ($Data.ini_bor_cool2_$ncc=&ini_bor_cool2_$ncc)
+ evaluate ($Data.ini_bor_cool3_$ncc=&ini_bor_cool3_$ncc)
+ evaluate ($Data.ini_cen_hot_$ncc=&ini_cen_hot_$ncc)
+ evaluate ($Data.ini_cen_cool1_$ncc=&ini_cen_cool1_$ncc)
+ evaluate ($Data.ini_cen_cool2_$ncc=&ini_cen_cool2_$ncc)
+ evaluate ($Data.ini_cen_cool3_$ncc=&ini_cen_cool3_$ncc)
+ evaluate ($Data.fin_bor_hot_$ncc=&fin_bor_hot_$ncc)
+ evaluate ($Data.fin_bor_cool1_$ncc=&fin_bor_cool1_$ncc)
+ evaluate ($Data.fin_bor_cool2_$ncc=&fin_bor_cool2_$ncc)
+ evaluate ($Data.fin_bor_cool3_$ncc=&fin_bor_cool3_$ncc)
+ evaluate ($Data.fin_cen_hot_$ncc=&fin_cen_hot_$ncc)
+ evaluate ($Data.fin_cen_cool1_$ncc=&fin_cen_cool1_$ncc)
+ evaluate ($Data.fin_cen_cool2_$ncc=&fin_cen_cool2_$ncc)
+ evaluate ($Data.fin_cen_cool3_$ncc=&fin_cen_cool3_$ncc)
+ evaluate ($ncc=$ncc+1)
+end loop rdc
+
+! PCS restraints
+evaluate ($Data.flags.xpcs = false)
+evaluate ($Data.numpcs=&numpcs)
+evaluate ($ncc=1)
+while ($ncc <= &numpcs) loop pcs
+ if (&pcs_choice_$ncc = "XPCS") then
+ evaluate ($Data.flags.xpcs = true)
+ end if
+ evaluate ($Data.pcs_choice_$ncc=&pcs_choice_$ncc)
+ evaluate ($Data.pcs_firstIt_$ncc=&pcs_firstIt_$ncc)
+ evaluate ($Data.pcs_lastIt_$ncc=&pcs_lastIt_$ncc)
+ evaluate ($Data.pcs_hot_$ncc=&pcs_hot_$ncc)
+ evaluate ($Data.pcs_cool1_$ncc=&pcs_cool1_$ncc)
+ evaluate ($Data.pcs_cool2_$ncc=&pcs_cool2_$ncc)
+ evaluate ($Data.pcs_cool3_$ncc=&pcs_cool3_$ncc)
+ evaluate ($Data.pcs_r_$ncc=&pcs_r_$ncc)
+ evaluate ($Data.pcs_d_$ncc=&pcs_d_$ncc)
+ evaluate ($ncc=$ncc+1)
+end loop pcs
+
+! DANI restraints
+evaluate ($Data.flags.dani = false)
+evaluate ($Data.numdani=&numdani)
+evaluate ($ncc=1)
+while ($ncc <= &numdani) loop dani
+ if (&dan_choice_$ncc = "DANI") then
+ evaluate ($Data.flags.dani = true)
+ end if
+ evaluate ($Data.dan_choice_$ncc=&dan_choice_$ncc)
+ evaluate ($Data.dan_firstIt_$ncc=&dan_firstIt_$ncc)
+ evaluate ($Data.dan_lastIt_$ncc=&dan_lastIt_$ncc)
+ evaluate ($Data.dan_hot_$ncc=&dan_hot_$ncc)
+ evaluate ($Data.dan_cool1_$ncc=&dan_cool1_$ncc)
+ evaluate ($Data.dan_cool2_$ncc=&dan_cool2_$ncc)
+ evaluate ($Data.dan_cool3_$ncc=&dan_cool3_$ncc)
+ evaluate ($Data.dan_tc_$ncc=&dan_tc_$ncc)
+ evaluate ($Data.dan_anis_$ncc=&dan_anis_$ncc)
+ evaluate ($Data.dan_r_$ncc=&dan_r_$ncc)
+ evaluate ($Data.dan_wh_$ncc=&dan_wh_$ncc)
+ evaluate ($Data.dan_wn_$ncc=&dan_wn_$ncc)
+ evaluate ($ncc=$ncc+1)
+end loop dani
+
+! planarity restraints
+evaluate ($Data.flags.plan = false)
+
+! distance restraints
+evaluate ($Data.flags.noe = true)
+evaluate ($Data.scaling=&air_scaling)
+evaluate ($Data.totnoe_unamb=&tot_unamb)
+evaluate ($Data.unamb_firstit=&unamb_firstit)
+evaluate ($Data.unamb_lastit=&unamb_lastit)
+evaluate ($Data.unamb_hot=&unamb_hot)
+evaluate ($Data.unamb_cool1=&unamb_cool1)
+evaluate ($Data.unamb_cool2=&unamb_cool2)
+evaluate ($Data.unamb_cool3=&unamb_cool3)
+evaluate ($Data.noecv=&noecv)
+evaluate ($Data.ncvpart=&ncvpart)
+
+evaluate ($Data.totnoe_amb=&tot_amb)
+evaluate ($Data.amb_firstit=&amb_firstit)
+evaluate ($Data.amb_lastit=&amb_lastit)
+evaluate ($Data.amb_hot=&amb_hot)
+evaluate ($Data.amb_cool1=&amb_cool1)
+evaluate ($Data.amb_cool2=&amb_cool2)
+evaluate ($Data.amb_cool3=&amb_cool3)
+
+evaluate ($Data.hbond_firstit=&hbond_firstit)
+evaluate ($Data.hbond_lastit=&hbond_lastit)
+evaluate ($Data.hbond_hot=&hbond_hot)
+evaluate ($Data.hbond_cool1=&hbond_cool1)
+evaluate ($Data.hbond_cool2=&hbond_cool2)
+evaluate ($Data.hbond_cool3=&hbond_cool3)
+
+evaluate ($Data.mrswi_hot=&mrswi_hot)
+evaluate ($Data.mrswi_cool1=&mrswi_cool1)
+evaluate ($Data.mrswi_cool2=&mrswi_cool2)
+evaluate ($Data.mrswi_cool3=&mrswi_cool3)
+
+evaluate ($Data.rswi_hot=&rswi_hot)
+evaluate ($Data.rswi_cool1=&rswi_cool1)
+evaluate ($Data.rswi_cool2=&rswi_cool2)
+evaluate ($Data.rswi_cool3=&rswi_cool3)
+
+evaluate ($Data.masy_hot=&masy_hot)
+evaluate ($Data.masy_cool1=&masy_cool1)
+evaluate ($Data.masy_cool2=&masy_cool2)
+evaluate ($Data.masy_cool3=&masy_cool3)
+
+evaluate ($Data.asy_hot=&asy_hot)
+evaluate ($Data.asy_cool1=&asy_cool1)
+evaluate ($Data.asy_cool2=&asy_cool2)
+evaluate ($Data.asy_cool3=&asy_cool3)
+
+evaluate ($Data.ranair=&ranair)
+if ($Data.ranair eq true) then
+ evaluate ($Data.noecv = false)
+end if
+evaluate ($Data.cmrest=&cmrest)
+evaluate ($Data.cmtight=&cmtight)
+evaluate ($Data.kcont=&kcont)
+evaluate ($Data.surfrest=&surfrest)
+evaluate ($Data.ksurf=&ksurf)
+
+
+! radius of gydration restraints
+evaluate ($Data.flags.rg=&rgrest)
+evaluate ($Data.rgtarg=&rgtarg)
+evaluate ($Data.krg_hot=&krg_hot)
+evaluate ($Data.krg_cool1=&krg_cool1)
+evaluate ($Data.krg_cool2=&krg_cool2)
+evaluate ($Data.krg_cool3=&krg_cool3)
+evaluate ($Data.rgsele=&rgsele)
+
+evaluate ($Data.kzres=&kzres)
+evaluate ($Data.zresmax=&zresmax)
+evaluate ($Data.zresmin=&zresmin)
+
+! keep or delete non-polar hydrogens
+evaluate (&toppar.delenph=&delenph)
+
+
+!Electrostatics:
+evaluate ($Data.flags.dihed = &dihedflag)
+evaluate ($Data.flags.elec0 = &elecflag_0)
+evaluate ($Data.flags.elec1 = &elecflag_1)
+evaluate ($Data.epsilon0 = &epsilon_0)
+evaluate ($Data.epsilon1 = &epsilon_1)
+evaluate ($Data.dielec0 = &dielec_0)
+evaluate ($Data.dielec1 = &dielec_1)
+
+
+!Interaction matrix:
+evaluate ($nmol1=1)
+while ($nmol1 <= $Data.ncomponents) loop mol1
+ evaluate ($nmol2=$nmol1 + 1)
+ evaluate (&toppar.int_$nmol1_$nmol1 = &int_$nmol1_$nmol1)
+ while ($nmol2 <= $Data.ncomponents) loop mol2
+ evaluate (&toppar.int_$nmol1_$nmol2 = &int_$nmol1_$nmol2)
+ evaluate (&toppar.int_$nmol2_$nmol1 = &int_$nmol1_$nmol2)
+ evaluate ($nmol2=$nmol2 + 1)
+ end loop mol2
+ evaluate ($nmol1 = $nmol1 + 1)
+end loop mol1
+
+!intermolecular contacts analysis
+evaluate ($Data.hb_dist=&dist_hb)
+evaluate ($Data.nb_dist=&dist_nb)
+
+
+!water refinement
+evaluate (&refine.firstwater=&firstwater)
+evaluate (&refine.solvshell=&solvshell)
+evaluate (&refine.keepwater=&keepwater)
+evaluate (&refine.waterrefine=min(&structures_1,&waterrefine))
+evaluate (&refine.solvent=&solvent)
+evaluate (&refine.heatsteps=&waterheatsteps)
+evaluate (&refine.steps=&watersteps)
+evaluate (&refine.coolsteps=&watercoolsteps)
+
+
+!for the non-bonded parameters (the section was taken out of
+!parallhdg5.0.pro and parallhdg5.1.pro, so be careful!):
+if (&toppar.par_nonbonded eq "PROLSQ") then
+ evaluate (&toppar.repel_radius = 1.0)
+ evaluate (&toppar.repel_rcons = 20)
+ evaluate (&toppar.repel_rexpo = 4)
+ evaluate (&toppar.repel_irexp = 1)
+elseif (&toppar.par_nonbonded eq "PARMALLH6") then
+ evaluate (&toppar.repel_radius = 0.8)
+ evaluate (&toppar.repel_rcons = 5.0)
+ evaluate (&toppar.repel_rexpo = 2)
+ evaluate (&toppar.repel_irexp = 2)
+elseif (&toppar.par_nonbonded eq "OPLSX") then
+ evaluate (&toppar.repel_radius = 0.0)
+else {...now the standard PARALLHDG parameters}
+ evaluate (&toppar.repel_radius = 0.78)
+ evaluate (&toppar.repel_rcons = 5.0)
+ evaluate (&toppar.repel_rexpo = 2)
+ evaluate (&toppar.repel_irexp = 2)
+end if
+
+! Water in rigid body docking
+evaluate ($Data.waterdock=&waterdock)
+evaluate ($Data.db_method=&db_method)
+evaluate ($Data.water_tokeep=&water_tokeep)
+evaluate ($Data.dnap_water_tokeep=&dnap_water_tokeep)
+evaluate ($Data.water_randfrac=&water_randfrac)
+evaluate ($Data.solvate_method=&solvate_method)
+evaluate ($Data.water_surfcutoff=&water_surfcutoff)
+evaluate ($Data.water_analysis=&water_analysis)
+evaluate ($Data.transwater=&transwater)
+evaluate ($Data.water_restraint_initial=&water_restraint_initial)
+evaluate ($Data.water_restraint_cutoff=&water_restraint_cutoff)
+evaluate ($Data.water_restraint_scale=&water_restraint_scale)
+evaluate ($Data.waterensemble=&waterensemble)
+
+if ($Data.waterdock eq true) then
+ evaluate (&saprotocol.rotate180_it0 = false)
+ evaluate (&saprotocol.rotate180_it1 = false)
+ evaluate (&SaProtocol.initiosteps = 0)
+ evaluate (&SaProtocol.cool1_steps = 0)
+ evaluate (&refine.keepwater = true)
+ display SOLVATED DOCKING TURNED ON: initiosteps and cool1_steps set to 0, rotate180 set to false
+end if
+
+! Centroid parameters
+eval($Data.flags.centroids = ¢roid_rest)
+eval($Data.centroids.kscale = ¢roid_kscale)
+eval($nchain = 0)
+while ($nchain < &ncomponents) loop nloop1
+ eval($nchain = $nchain + 1)
+ eval($Data.centroids.xcom_$nchain = &xcom_$nchain)
+ eval($Data.centroids.ycom_$nchain = &ycom_$nchain)
+ eval($Data.centroids.zcom_$nchain = &zcom_$nchain)
+ eval($Data.centroids.ambi_$nchain = &ambi_$nchain)
+end loop nloop1
+
+if (&saprotocol.expand eq true) then
+ eval($Data.flags.centroids = true)
+end if
+
+! Cryo-EM parameters
+eval($Data.flags.em = &em_rest)
+eval($Data.em.kscale = &em_kscale)
+eval($Data.em.it0 = &em_it0)
+eval($Data.em.it1 = &em_it1)
+eval($Data.em.itw = &em_itw)
+eval($Data.em.resolution = &em_resolution)
+eval($Data.em.nx = &nx)
+eval($Data.em.ny = &ny)
+eval($Data.em.nz = &nz)
+eval($Data.em.xlength = &xlength)
+eval($Data.em.ylength = &ylength)
+eval($Data.em.zlength = &zlength)
diff --git a/src/haddock/modules/rigidbody/cns/scale_inter_final.cns b/src/haddock/modules/rigidbody/cns/scale_inter_final.cns
new file mode 100644
index 000000000..557a0b30f
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/scale_inter_final.cns
@@ -0,0 +1,37 @@
+! scale_inter_final.cns
+! Scaling of intermolecular interactions
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+igroup interaction (not all) (not all) end
+
+igroup
+
+ eval($nchain1 = 0)
+
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ eval($nchain2 = $nchain1 )
+ while ($nchain2 < $data.ncomponents) loop nloop2
+ eval($nchain2 = $nchain2 + 1)
+ eval($scalfac = $kinter * $Toppar.int_$nchain1_$nchain2)
+ interaction (segid $Toppar.prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA))
+ (segid $Toppar.prot_segid_$nchain2 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) weight * 1.0 vdw $scalfac elec $scalfac end
+ end loop nloop2
+
+ end loop nloop1
+
+ interaction (resn ANI) (resn ANI) weight * 1.0 vdw 0.0 elec 0.0 end
+ interaction (resn DAN) (resn DAN) weight * 1.0 vdw 0.0 elec 0.0 end
+ interaction (resn XAN) (resn XAN) weight * 1.0 vdw 0.0 elec 0.0 end
+ interaction (resn DUM) (resn DUM) weight * 1.0 vdw 0.0 elec 0.0 end
+ interaction (resn SHA) (resn SHA) weight * 1.0 vdw 0.0 elec 0.0 end
+ interaction (resn SHA) (not resn SHA) weight * 0.0 end
+
+end
diff --git a/src/haddock/modules/rigidbody/cns/scale_inter_mini.cns b/src/haddock/modules/rigidbody/cns/scale_inter_mini.cns
new file mode 100644
index 000000000..1731a7a1a
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/scale_inter_mini.cns
@@ -0,0 +1,37 @@
+! scale_inter_mini.cns
+! Scaling of intermolecular interations
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+igroup interaction (not all) (not all) end
+
+igroup
+
+ eval($nchain1 = 0)
+
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ eval($nchain2 = $nchain1 )
+ while ($nchain2 < $data.ncomponents) loop nloop2
+ eval($nchain2 = $nchain2 + 1)
+ eval($scalfac = $kinter * $Toppar.int_$nchain1_$nchain2)
+ interaction (segid $Toppar.prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA))
+ (segid $Toppar.prot_segid_$nchain2 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) weight * 1.0 vdw $scalfac elec $scalfac end
+ end loop nloop2
+
+ end loop nloop1
+
+ interaction (resn ANI) (resn ANI) weight * 1.0 vdw 0.0 elec 0.0 end
+ interaction (resn DAN) (resn DAN) weight * 1.0 vdw 0.0 elec 0.0 end
+ interaction (resn XAN) (resn XAN) weight * 1.0 vdw 0.0 elec 0.0 end
+ interaction (resn DUM) (resn DUM) weight * 1.0 vdw 0.0 elec 0.0 end
+ interaction (resn SHA) (resn SHA) weight * 1.0 vdw 0.0 elec 0.0 end
+ interaction (resn SHA) (not resn SHA) weight * 0.0 end
+
+end
diff --git a/src/haddock/modules/rigidbody/cns/scale_inter_only.cns b/src/haddock/modules/rigidbody/cns/scale_inter_only.cns
new file mode 100644
index 000000000..4b3ab7c2c
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/scale_inter_only.cns
@@ -0,0 +1,18 @@
+igroup interaction (not all) (not all) end
+
+igroup
+
+ eval($nchain1 = 0)
+
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ eval($nchain2 = $nchain1 )
+ while ($nchain2 < $data.ncomponents) loop nloop2
+ eval($nchain2 = $nchain2 + 1)
+ interaction (segid $Toppar.prot_segid_$nchain1)
+ (segid $Toppar.prot_segid_$nchain2) weight * 1.0 vdw $kinter elec $kinter end
+ end loop nloop2
+
+ end loop nloop1
+
+end
diff --git a/src/haddock/modules/rigidbody/cns/scale_intra_only.cns b/src/haddock/modules/rigidbody/cns/scale_intra_only.cns
new file mode 100644
index 000000000..0fdb76bc1
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/scale_intra_only.cns
@@ -0,0 +1,12 @@
+igroup
+
+ eval($nchain1 = 0)
+
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+
+ interaction (segid $Toppar.prot_segid_$nchain1) (segid $Toppar.prot_segid_$nchain1) weight * 1.0 end
+
+ end loop nloop1
+
+end
diff --git a/src/haddock/modules/rigidbody/cns/separate.cns b/src/haddock/modules/rigidbody/cns/separate.cns
new file mode 100644
index 000000000..91bf97aa0
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/separate.cns
@@ -0,0 +1,235 @@
+! separate.cns
+! Distribute molecules in 3D space
+! Orient each molecule according to its principal axes
+! and restore them all at the end (after the while loop)
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+!Module(Data;Toppar;)
+
+ ! first flag all fixed molecules
+ do (store4 = 0) (all)
+ evaluate ($ncount = 0)
+ while ($ncount < $data.ncomponents) loop orientmol
+ evaluate ($ncount = $ncount + 1)
+ if ($Toppar.fix_origin_$ncount eq true) then
+ do (store4 = 1) (segid $Toppar.prot_segid_$ncount)
+ end if
+ end loop orientmol
+
+ evaluate ($xc = 0.0)
+ evaluate ($yc = 0.0)
+ evaluate ($zc = 0.0)
+ ! then define the geometrical center of the fixed molecules if present
+ show sum (store4) (all)
+ if ($result > 0) then
+ show ave (x) (attribute store4 = 1)
+ evaluate ($xc = $result)
+ show ave (y) (attribute store4 = 1)
+ evaluate ($yc = $result)
+ show ave (z) (attribute store4 = 1)
+ evaluatee ($zc = $result)
+ end if
+
+ do (xcomp = x) (all)
+ do (ycomp = y) (all)
+ do (zcomp = z) (all)
+
+ ! then orient each moving molecule separately at the origin
+ ! and translate it to the geometric center of the fixed molecules
+ evaluate ($ncount = 0)
+ while ($ncount < $data.ncomponents) loop orientmol
+ evaluate ($ncount = $ncount +1)
+ eval($watersegname_$ncount="WA" + encode($ncount))
+ if ($Toppar.fix_origin_$ncount eq false) then
+ coor orient sele=(segid $Toppar.prot_segid_$ncount or segid $watersegname_$ncount) end
+ coor sele=(segid $Toppar.prot_segid_$ncount or segid $watersegname_$ncount) translate vector = ($xc $yc $zc) end
+ do (xcomp = x) (segid $Toppar.prot_segid_$ncount or segid $watersegname_$ncount)
+ do (ycomp = y) (segid $Toppar.prot_segid_$ncount or segid $watersegname_$ncount)
+ do (zcomp = z) (segid $Toppar.prot_segid_$ncount or segid $watersegname_$ncount)
+ end if
+ end loop orientmol
+
+ do (x = xcomp) (not (resn ANI or resn XAN or resn DAN))
+ do (y = ycomp) (not (resn ANI or resn XAN or resn DAN))
+ do (z = zcomp) (not (resn ANI or resn XAN or resn DAN))
+
+ ! Find the largest axis of all molecules
+ evaluate ($minispacing = 25.0)
+ evaluate ($mxdim = 0)
+ evaluate ($ncount = 0)
+
+ while ($ncount < $data.ncomponents) loop findmax
+ evaluate ($ncount = $ncount +1)
+
+ if ($Toppar.shape_$ncount eq false) then
+
+ show max (x) (segid $Toppar.prot_segid_$ncount or segid $watersegname_$ncount)
+ evaluate ($xdim = $result)
+ show min (x) (segid $Toppar.prot_segid_$ncount or segid $watersegname_$ncount)
+ evaluate ($xdim = $xdim - $result)
+
+ show max (y) (segid $Toppar.prot_segid_$ncount or segid $watersegname_$ncount)
+ evaluate ($ydim = $result)
+ show min (y) (segid $Toppar.prot_segid_$ncount or segid $watersegname_$ncount)
+ evaluate ($ydim = $ydim - $result)
+
+ show max (z) (segid $Toppar.prot_segid_$ncount or segid $watersegname_$ncount)
+ evaluate ($zdim = $result)
+ show min (z) (segid $Toppar.prot_segid_$ncount or segid $watersegname_$ncount)
+ evaluate ($zdim = $zdim - $result)
+
+ ! Check which dimension (x,y,z) is the largest = mxdim
+ evaluate ($mxdim = max($mxdim, $xdim, $ydim, $zdim))
+
+ end if
+
+ end loop findmax
+
+ evaluate ($spacing = $minispacing + $mxdim )
+ display SPACING SET TO $spacing ANGSTROM
+
+ ! This has to be manually coded because of the variable name
+ ! Should be fine since we support only a few types of symmetry
+ ! Maybe change the variable name later if these are expanded
+ ! to have the number at the end?
+
+ inline @RUN:check-homomers.cns
+
+ if ($homosymmetry eq true) then
+ ! In case of homosymmetry, place molecules in a plane
+ do (store4 = 0) (all)
+ evaluate ($ncount = 0)
+ while ($ncount < $data.ncomponents) loop orientmol
+ evaluate ($ncount = $ncount + 1)
+ if ($Toppar.fix_origin_$ncount eq false) then
+ do (store4 = 1) (segid $Toppar.prot_segid_$ncount)
+ end if
+ end loop orientmol
+
+ {* translate and generate symmetric positions by rotation around z *}
+ coor trans sele=(attr store4=1) vector=($spacing,0,0) end
+
+ ! if one molecule is fixed (e.g. plane), move all others along z-axis
+ !if ($data.ncomponents > $n_moving_mol) then
+ ! coor trans sele=(attr store4=1) vector=(0,0,$spacing) end
+ !end if
+
+ evaluate ($ncount = 2)
+ evaluate ($increment = 360/$n_moving_mol)
+ while ($ncount le $data.ncomponents) loop orientsym
+
+ if ($Toppar.fix_origin_$ncount eq false) then
+
+ {* rotate around z axis *}
+ evaluate ($xr = $increment)
+ evaluate ($x1 = cos($xr))
+ evaluate ($x2 = -sin($xr))
+ evaluate ($x3 = 0 )
+ evaluate ($y1 = sin($xr))
+ evaluate ($y2 = cos($xr))
+ evaluate ($y3 = 0 )
+ evaluate ($z1 = 0 )
+ evaluate ($z2 = 0 )
+ evaluate ($z3 = 1 )
+ coor
+ center=(0 0 0)
+ rotate matrix=($x1 $x2 $x3) ($y1 $y2 $y3) ($z1 $z2 $z3)
+ sele=(segid $Toppar.prot_segid_$ncount or segid $watersegname_$ncount)
+ end
+ evaluate ($increment = $xr + 360/$n_moving_mol)
+
+ end if
+ evaluate ($ncount = $ncount + 1)
+
+ end loop orientsym
+
+ else
+ ! Do we need fix any molecule?
+ evaluate($n_moving_mol = 0)
+ evaluate ($ncount = 0)
+ while ($ncount < $data.ncomponents) loop centermol
+ evaluate ($ncount = $ncount + 1)
+ if ($Toppar.fix_origin_$ncount eq false) then
+ evaluate($n_moving_mol = $n_moving_mol + 1)
+ end if
+ end loop centermol
+
+ ! Translate molecules to positions calculated using an algorithm
+ ! based on minimization of electrostatic potential of N equally charged particles.
+ ! See Thomson problem: http://en.wikipedia.org/wiki/Thomson_problem
+ evaluate ($filename = "RUN:trans_vector_" + encode($n_moving_mol) )
+ inline @@$filename
+
+ ! Logic:
+ ! Assign a random number larger than 0 to every molecule
+ ! Assign 0.0 to fixed molecules
+ ! For every i up to the number of molecules
+ ! pick the mol with the largest number and displace it
+ ! then zero its number.
+ ! This will place molecules in space sort of randomly
+ ! Stop when the sum of all numbers is zero
+
+ ! Generate as many random numbers as the # of mols
+ evaluate ($ncount = 0)
+ while ($ncount < $data.ncomponents) loop genrandom
+ evaluate ($ncount = $ncount + 1)
+ if ($Toppar.fix_origin_$ncount eq true) then
+ evaluate ($random_$ncount = 0.0)
+ else
+ evaluate ($random_$ncount = random())
+ end if
+ end loop genrandom
+
+ ! Randomly pick a molecule and place it
+ ! on the pre-defined position - iterate
+ evaluate ($sum_random = 999)
+ evaluate ($molcounter = 1)
+
+ while ($sum_random > 0) loop placemol
+ evaluate ($maximum = 0)
+ evaluate ($maxid = 0)
+ evaluate ($ncount = 0)
+
+ ! Select molecule with largest random number
+ while ($ncount < $data.ncomponents) loop selectmol
+ evaluate ($ncount = $ncount + 1)
+ if ($random_$ncount > $maximum) then
+ evaluate ($maximum = $random_$ncount)
+ evaluate ($maxid = $ncount)
+ end if
+ end loop selectmol
+ display $maxid
+ if ($Toppar.fix_origin_$maxid eq false) then
+ coor trans
+ sele=(segid $Toppar.prot_segid_$maxid or segid $watersegname_$maxid)
+ vector=($x_$molcounter, $y_$molcounter, $z_$molcounter) end
+
+ ! Reset random_ncount to 0 to avoid re-selecting
+ evaluate ($random_$maxid = 0)
+
+ ! Increment molcounter to update new
+ evaluate ($molcounter = $molcounter + 1)
+
+ ! Update sum_random
+ evaluate ($ncount = 0)
+ evaluate ($sum_random = 0)
+
+ while ($ncount < $data.ncomponents) loop resetsumrandom
+ evaluate ($ncount = $ncount + 1)
+ evaluate( $sum_random = $sum_random + $random_$ncount)
+ end loop resetsumrandom
+ end if
+ end loop placemol
+ end if
+
+ do (x = refx) (resn ANI or resn DAN or resn XAN)
+ do (y = refy) (resn ANI or resn DAN or resn XAN)
+ do (z = refz) (resn ANI or resn DAN or resn XAN)
+
diff --git a/src/haddock/modules/rigidbody/cns/setflags.cns b/src/haddock/modules/rigidbody/cns/setflags.cns
new file mode 100644
index 000000000..b0559f9d4
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/setflags.cns
@@ -0,0 +1,93 @@
+! setflags.cns
+! Defines energy flags
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * Originally adapted from Aria 1.2 from Nilges and Linge, EMBL. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+
+if ($Data.cdih.on eq true) then
+ evaluate ($Data.flags.cdih = true)
+end if
+
+evaluate ($nrdc=1)
+while ($nrdc <= $Data.numrdc) loop rdc
+ if ($Data.rdc_choice_$nrdc eq "SANI") then
+ evaluate ($Data.flags.sani = true)
+ end if
+ if ($Data.rdc_choice_$nrdc eq "VANGLE") then
+ evaluate ($Data.flags.vean = true)
+ end if
+ if ($Data.rdc_choice_$nrdc eq "XRDC") then
+ evaluate ($Data.flags.xrdc = true)
+ end if
+ evaluate ($nrdc=$nrdc+1)
+end loop rdc
+
+evaluate ($ndani=1)
+while ($ndani <= $Data.numdani) loop dani
+ if ($Data.dan_choice_$ndani eq "DANI") then
+ evaluate ($Data.flags.DANI = true)
+ end if
+ evaluate ($ndani=$ndani+1)
+end loop dani
+
+evaluate ($npcs=1)
+while ($npcs <= $Data.numpcs) loop pcs
+ if ($Data.pcs_choice_$npcs eq "XPCS") then
+ evaluate ($Data.flags.XPCS = true)
+ end if
+ evaluate ($npcs=$npcs+1)
+end loop pcs
+
+if ($Data.flags.sani eq TRUE) then
+ evaluate ($Data.flags.harm = true)
+end if
+if ($Data.flags.dani eq TRUE) then
+ evaluate ($Data.flags.harm = true)
+end if
+
+if ($Data.flags.noe = TRUE) then
+ flags include noe end
+elseif ($Data.flags.centroids = true) then
+ flags include noe end
+end if
+
+if ($Data.flags.cdih = TRUE) then
+ flags include cdih end
+end if
+if ($Data.flags.vean = TRUE) then
+ flags include vean end
+end if
+if ($Data.flags.sani = TRUE) then
+ flags include sani end
+end if
+if ($Data.flags.xrdc = TRUE) then
+ flags include xrdc end
+end if
+if ($Data.flags.xpcs = TRUE) then
+ flags include xpcs end
+end if
+if ($Data.flags.dani = TRUE) then
+ flags include dani end
+end if
+
+if ($Data.flags.plan = TRUE) then
+ flags include plan end
+end if
+if ($Data.flags.ncs = TRUE) then
+ flags include ncs end
+end if
+
+if ($Data.flags.rg = TRUE) then
+ if ($data.rgtarg > 0) then
+ flags include coll end
+ else
+ evaluate ($Data.flags.rg = false)
+ end if
+end if
diff --git a/src/haddock/modules/rigidbody/cns/surf-restraints.cns b/src/haddock/modules/rigidbody/cns/surf-restraints.cns
new file mode 100644
index 000000000..a1b159cab
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/surf-restraints.cns
@@ -0,0 +1,71 @@
+! surf-restraints.cns
+! Define surface contact restraints
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+!define surface contact restraints between all molecules
+!using distance restraints between CA atoms with sum averaging
+
+ set echo=on message=on end
+
+ eval($nchain = 0)
+ do (store9 = 0) (all)
+ do (store9 = 1) (name CA or name BB or name N1)
+ while ($nchain < $data.ncomponents) loop nloop0
+ eval($nchain = $nchain + 1)
+ show sum (store9) (segid $Toppar.prot_segid_$nchain)
+ if ($result < 3) then
+ evaluate ($selat$nchain = 0)
+ evaluate ($dist$nchain = 1.0)
+ else
+ evaluate ($selat$nchain = 1)
+ evaluate ($dist$nchain = 3.5)
+ end if
+ end loop nloop0
+
+ eval($nchain1 = 0)
+ noe class surface
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ eval($nchain2 = $nchain1 )
+ while ($nchain2 < $data.ncomponents) loop nloop2
+ eval($nchain2 = $nchain2 + 1)
+ evaluate ($updist = $dist$nchain1 + $dist$nchain2)
+ if ($selat$nchain1 = 1) then
+ if ($selat$nchain2 = 1) then
+ assign (segid $Toppar.prot_segid_$nchain1 and ( name CA or name BB or name N1 ))
+ (segid $Toppar.prot_segid_$nchain2 and ( name CA or name BB or name N1 )) $updist $updist 1.0
+ else
+ assign (segid $Toppar.prot_segid_$nchain1 and ( name CA or name BB or name N1 ))
+ (segid $Toppar.prot_segid_$nchain2) $updist $updist 1.0
+ end if
+ else
+ if ($selat$nchain2 = 1) then
+ assign (segid $Toppar.prot_segid_$nchain1)
+ (segid $Toppar.prot_segid_$nchain2 and ( name CA or name BB or name N1 )) $updist $updist 1.0
+ else
+ assign (segid $Toppar.prot_segid_$nchain1)
+ (segid $Toppar.prot_segid_$nchain2) $updist $updist 1.0
+ end if
+ end if
+ end loop nloop2
+ end loop nloop1
+
+ averaging surface sum
+ scale surface $Data.ksurf
+ sqconstant surface 1.0
+ sqexponent surface 2
+ soexponent surface 1
+ rswitch surface 1.0
+ sqoffset surface 0.0
+ asymptote surface 2.0
+ msoexponent surface 1
+ masymptote surface -0.1
+ mrswitch surface 1.0
+ end
diff --git a/src/haddock/modules/rigidbody/cns/symmultimer.cns b/src/haddock/modules/rigidbody/cns/symmultimer.cns
new file mode 100644
index 000000000..a1d3a8b43
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/symmultimer.cns
@@ -0,0 +1,304 @@
+!$Revision: 1.0 $
+!$Date: 2003/02/19 08:14:08 $
+!$RCSfile: symdimer.cns,v $
+
+! Define NCS restraints for symmetrical multimers
+if ($Data.flags.ncs eq true) then
+
+ ncs restraints
+ initialize
+ eval ($ncount = 0)
+ while ($ncount < $data.numncs) loop ncsloop
+ eval ($ncount = $ncount + 1)
+ group
+ equi (resid $Toppar.ncs_sta1_$ncount : $Toppar.ncs_end1_$ncount and segid $Toppar.ncs_seg1_$ncount)
+ equi (resid $Toppar.ncs_sta2_$ncount : $Toppar.ncs_end2_$ncount and segid $Toppar.ncs_seg2_$ncount)
+ weight = $Data.kncs
+ end
+ end loop ncsloop
+ ?
+ end
+
+end if
+
+! Define C2 symmetry restraints for symmetrical multimers
+!
+if ($Data.flags.sym eq true) then
+
+ noe class symm end
+
+ eval ($ncount = 0)
+ while ($ncount < $data.numc2sym) loop c2symloop
+
+ eval ($ncount = $ncount + 1)
+ evaluate ($i1start = decode($Toppar.c2sym_sta1_$ncount))
+ evaluate ($i1end = decode($Toppar.c2sym_end1_$ncount))
+ evaluate ($chain1 = $Toppar.c2sym_seg1_$ncount)
+ evaluate ($i2start = decode($Toppar.c2sym_sta2_$ncount))
+ evaluate ($i2end = decode($Toppar.c2sym_end2_$ncount))
+ evaluate ($chain2 = $Toppar.c2sym_seg2_$ncount)
+
+ !first check that the chain lengths are equal for the two defined molecules
+ evaluate ($diff1 = $i1end - $i1start)
+ evaluate ($diff2 = $i2end - $i2start)
+ if ($diff1 ne $diff2) then
+ display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH
+ display PLEASE CHECK CAREFULLY YOUR INPUT
+ display ... stopping ...
+ stop
+ end if
+
+ eval ($icount = 0)
+ while ($i1start < $i1end) loop genc2sym
+
+ evaluate ($resid1 = $i1start)
+ evaluate ($resid2 = $i2end - $icount)
+ evaluate ($resid3 = $i2start)
+ evaluate ($resid4 = $i1end - $icount)
+
+ noe
+ assign (resid $resid1 and name CA and segid $chain1)
+ (resid $resid2 and name CA and segid $chain2) 0 0 0
+ assign (resid $resid3 and name CA and segid $chain2)
+ (resid $resid4 and name CA and segid $chain1) 0 0 0
+ end
+
+ evaluate ($icount = $icount + 1)
+ evaluate ($i1start = $i1start + 1)
+ evaluate ($i2start = $i2start + 1)
+
+ end loop genc2sym
+
+ end loop c2symloop
+
+
+! Define C3 symmetry restraints for symmetrical multimers
+!
+
+ eval ($ncount = 0)
+ while ($ncount < $data.numc3sym) loop c3symloop
+
+ eval ($ncount = $ncount + 1)
+ evaluate ($i1start = decode($Toppar.c3sym_sta1_$ncount))
+ evaluate ($i1end = decode($Toppar.c3sym_end1_$ncount))
+ evaluate ($chain1 = $Toppar.c3sym_seg1_$ncount)
+ evaluate ($i2start = decode($Toppar.c3sym_sta2_$ncount))
+ evaluate ($i2end = decode($Toppar.c3sym_end2_$ncount))
+ evaluate ($chain2 = $Toppar.c3sym_seg2_$ncount)
+ evaluate ($i3start = decode($Toppar.c3sym_sta3_$ncount))
+ evaluate ($i3end = decode($Toppar.c3sym_end3_$ncount))
+ evaluate ($chain3 = $Toppar.c3sym_seg3_$ncount)
+
+ !first check that the chain lengths are equal for the two defined molecules
+ evaluate ($diff1 = $i1end - $i1start)
+ evaluate ($diff2 = $i2end - $i2start)
+ evaluate ($diff3 = $i3end - $i3start)
+ if ($diff1 ne $diff2) then
+ display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH
+ display PLEASE CHECK CAREFULLY YOUR INPUT
+ display ... stopping ...
+ stop
+ end if
+ if ($diff1 ne $diff3) then
+ display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH
+ display PLEASE CHECK CAREFULLY YOUR INPUT
+ display ... stopping ...
+ stop
+ end if
+ if ($diff2 ne $diff3) then
+ display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH
+ display PLEASE CHECK CAREFULLY YOUR INPUT
+ display ... stopping ...
+ stop
+ end if
+
+ eval ($icount = 0)
+ while ($i1start < $i1end) loop genc3sym
+
+ evaluate ($resst1 = $i1start)
+ evaluate ($resst2 = $i2start)
+ evaluate ($resst3 = $i3start)
+ evaluate ($resen1 = $i1end - $icount)
+ evaluate ($resen2 = $i2end - $icount)
+ evaluate ($resen3 = $i3end - $icount)
+
+ noe
+
+ assign (resid $resst1 and name CA and segid $chain1)
+ (resid $resen2 and name CA and segid $chain2) 0 0 0
+ assign (resid $resst2 and name CA and segid $chain2)
+ (resid $resen3 and name CA and segid $chain3) 0 0 0
+
+ assign (resid $resst2 and name CA and segid $chain2)
+ (resid $resen3 and name CA and segid $chain3) 0 0 0
+ assign (resid $resst3 and name CA and segid $chain3)
+ (resid $resen1 and name CA and segid $chain1) 0 0 0
+
+ assign (resid $resst3 and name CA and segid $chain3)
+ (resid $resen1 and name CA and segid $chain1) 0 0 0
+ assign (resid $resst1 and name CA and segid $chain1)
+ (resid $resen2 and name CA and segid $chain2) 0 0 0
+
+ end
+
+ evaluate ($icount = $icount + 2)
+ evaluate ($i1start = $i1start + 2)
+ evaluate ($i2start = $i2start + 2)
+ evaluate ($i3start = $i3start + 2)
+
+ end loop genc3sym
+
+ end loop c3symloop
+
+! Define C5 symmetry restraints for symmetrical multimers
+!
+
+ eval ($ncount = 0)
+ while ($ncount < $data.numc5sym) loop c5symloop
+
+ eval ($ncount = $ncount + 1)
+ evaluate ($i1start = decode($Toppar.c5sym_sta1_$ncount))
+ evaluate ($i1end = decode($Toppar.c5sym_end1_$ncount))
+ evaluate ($chain1 = $Toppar.c5sym_seg1_$ncount)
+ evaluate ($i2start = decode($Toppar.c5sym_sta2_$ncount))
+ evaluate ($i2end = decode($Toppar.c5sym_end2_$ncount))
+ evaluate ($chain2 = $Toppar.c5sym_seg2_$ncount)
+ evaluate ($i3start = decode($Toppar.c5sym_sta3_$ncount))
+ evaluate ($i3end = decode($Toppar.c5sym_end3_$ncount))
+ evaluate ($chain3 = $Toppar.c5sym_seg3_$ncount)
+ evaluate ($i4start = decode($Toppar.c5sym_sta4_$ncount))
+ evaluate ($i4end = decode($Toppar.c5sym_end4_$ncount))
+ evaluate ($chain4 = $Toppar.c5sym_seg4_$ncount)
+ evaluate ($i5start = decode($Toppar.c5sym_sta5_$ncount))
+ evaluate ($i5end = decode($Toppar.c5sym_end5_$ncount))
+ evaluate ($chain5 = $Toppar.c5sym_seg5_$ncount)
+
+ !first check that the chain lengths are equal for the two defined molecules
+ evaluate ($diff1 = $i1end - $i1start)
+ evaluate ($diff2 = $i2end - $i2start)
+ evaluate ($diff3 = $i3end - $i3start)
+ evaluate ($diff4 = $i4end - $i4start)
+ evaluate ($diff5 = $i5end - $i5start)
+ if ($diff1 ne $diff2) then
+ display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH
+ display PLEASE CHECK CAREFULLY YOUR INPUT
+ display ... stopping ...
+ stop
+ end if
+ if ($diff1 ne $diff3) then
+ display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH
+ display PLEASE CHECK CAREFULLY YOUR INPUT
+ display ... stopping ...
+ stop
+ end if
+ if ($diff2 ne $diff3) then
+ display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH
+ display PLEASE CHECK CAREFULLY YOUR INPUT
+ display ... stopping ...
+ stop
+ end if
+ if ($diff3 ne $diff4) then
+ display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH
+ display PLEASE CHECK CAREFULLY YOUR INPUT
+ display ... stopping ...
+ stop
+ end if
+ if ($diff4 ne $diff5) then
+ display CHAIN LENGHT FOR SYMMETRY RESTRAINTS DO NOT MATCH
+ display PLEASE CHECK CAREFULLY YOUR INPUT
+ display ... stopping ...
+ stop
+ end if
+
+ eval ($icount = 0)
+ while ($i1start < $i1end) loop genc5sym
+
+ evaluate ($resst1 = $i1start)
+ evaluate ($resst2 = $i2start)
+ evaluate ($resst3 = $i3start)
+ evaluate ($resst4 = $i4start)
+ evaluate ($resst5 = $i5start)
+ evaluate ($resen1 = $i1end - $icount)
+ evaluate ($resen2 = $i2end - $icount)
+ evaluate ($resen3 = $i3end - $icount)
+ evaluate ($resen4 = $i4end - $icount)
+ evaluate ($resen5 = $i5end - $icount)
+
+ noe
+{
+ assign (resid $resst1 and name CA and segid $chain1)
+ (resid $resen2 and name CA and segid $chain2) 0 0 0
+ assign (resid $resst2 and name CA and segid $chain2)
+ (resid $resen3 and name CA and segid $chain3) 0 0 0
+
+ assign (resid $resst2 and name CA and segid $chain2)
+ (resid $resen3 and name CA and segid $chain3) 0 0 0
+ assign (resid $resst3 and name CA and segid $chain3)
+ (resid $resen4 and name CA and segid $chain4) 0 0 0
+
+ assign (resid $resst3 and name CA and segid $chain3)
+ (resid $resen4 and name CA and segid $chain4) 0 0 0
+ assign (resid $resst4 and name CA and segid $chain4)
+ (resid $resen5 and name CA and segid $chain5) 0 0 0
+
+ assign (resid $resst4 and name CA and segid $chain4)
+ (resid $resen5 and name CA and segid $chain5) 0 0 0
+ assign (resid $resst5 and name CA and segid $chain5)
+ (resid $resen1 and name CA and segid $chain1) 0 0 0
+
+ assign (resid $resst5 and name CA and segid $chain5)
+ (resid $resen1 and name CA and segid $chain1) 0 0 0
+ assign (resid $resst1 and name CA and segid $chain1)
+ (resid $resen2 and name CA and segid $chain2) 0 0 0
+}
+ assign (resid $resst1 and name CA and segid $chain1)
+ (resid $resst3 and name CA and segid $chain3) 0 0 0
+ assign (resid $resst1 and name CA and segid $chain1)
+ (resid $resst4 and name CA and segid $chain4) 0 0 0
+
+ assign (resid $resst2 and name CA and segid $chain2)
+ (resid $resst4 and name CA and segid $chain4) 0 0 0
+ assign (resid $resst2 and name CA and segid $chain2)
+ (resid $resst5 and name CA and segid $chain5) 0 0 0
+
+ assign (resid $resst3 and name CA and segid $chain3)
+ (resid $resst5 and name CA and segid $chain5) 0 0 0
+ assign (resid $resst3 and name CA and segid $chain3)
+ (resid $resst1 and name CA and segid $chain1) 0 0 0
+
+ assign (resid $resst4 and name CA and segid $chain4)
+ (resid $resst1 and name CA and segid $chain1) 0 0 0
+ assign (resid $resst4 and name CA and segid $chain4)
+ (resid $resst2 and name CA and segid $chain2) 0 0 0
+
+ assign (resid $resst5 and name CA and segid $chain5)
+ (resid $resst2 and name CA and segid $chain2) 0 0 0
+ assign (resid $resst5 and name CA and segid $chain5)
+ (resid $resst3 and name CA and segid $chain3) 0 0 0
+
+ end
+
+ evaluate ($icount = $icount + 2)
+ evaluate ($i1start = $i1start + 2)
+ evaluate ($i2start = $i2start + 2)
+ evaluate ($i3start = $i3start + 2)
+ evaluate ($i4start = $i4start + 2)
+ evaluate ($i5start = $i5start + 2)
+
+ end loop genc5sym
+
+ end loop c5symloop
+
+
+ noe
+ potential symm symmetry
+ scale symm $Data.ksym
+ sqconstant symm 1.0
+ sqexponent symm 2
+ soexponent symm 1
+ rswitch symm 0.5
+ sqoffset symm 0.0
+ asymptote symm 1.0
+ end
+
+end if
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_0 b/src/haddock/modules/rigidbody/cns/trans_vector_0
new file mode 100644
index 000000000..afb4c09ee
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_0
@@ -0,0 +1,3 @@
+evaluate($x_1 = $spacing * 0.000000 )
+evaluate($y_1 = $spacing * 0.000000 )
+evaluate($z_1 = $spacing * 0.000000 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_1 b/src/haddock/modules/rigidbody/cns/trans_vector_1
new file mode 100644
index 000000000..819b54aaf
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_1
@@ -0,0 +1,3 @@
+evaluate ($x_1 = $spacing * 1.000000 )
+evaluate($y_1 = $spacing * 0.000000 )
+evaluate($z_1 = $spacing * 0.000000 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_10 b/src/haddock/modules/rigidbody/cns/trans_vector_10
new file mode 100644
index 000000000..205b2be91
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_10
@@ -0,0 +1,30 @@
+evaluate ($x_1 = $spacing * 0.476658 )
+evaluate($y_1 = $spacing * -0.874002 )
+evaluate($z_1 = $spacing * -0.094435 )
+evaluate ($x_2 = $spacing * -0.448934 )
+evaluate($y_2 = $spacing * -0.776287 )
+evaluate($z_2 = $spacing * 0.442534 )
+evaluate ($x_3 = $spacing * -0.258662 )
+evaluate($y_3 = $spacing * -0.537976 )
+evaluate($z_3 = $spacing * -0.802294 )
+evaluate ($x_4 = $spacing * 0.661654 )
+evaluate($y_4 = $spacing * -0.200856 )
+evaluate($z_4 = $spacing * 0.722406 )
+evaluate ($x_5 = $spacing * -0.986736 )
+evaluate($y_5 = $spacing * -0.037401 )
+evaluate($z_5 = $spacing * -0.157968 )
+evaluate ($x_6 = $spacing * 0.851811 )
+evaluate($y_6 = $spacing * 0.037401 )
+evaluate($z_6 = $spacing * -0.522512 )
+evaluate ($x_7 = $spacing * -0.335959 )
+evaluate($y_7 = $spacing * 0.200856 )
+evaluate($z_7 = $spacing * 0.920211 )
+evaluate ($x_8 = $spacing * -0.067028 )
+evaluate($y_8 = $spacing * 0.537976 )
+evaluate($z_8 = $spacing * -0.840291 )
+evaluate ($x_9 = $spacing * 0.583822 )
+evaluate($y_9 = $spacing * 0.776287 )
+evaluate($z_9 = $spacing * 0.237761 )
+evaluate ($x_10 = $spacing * -0.476629 )
+evaluate($y_10 = $spacing * 0.874002 )
+evaluate($z_10 = $spacing * 0.094582 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_11 b/src/haddock/modules/rigidbody/cns/trans_vector_11
new file mode 100644
index 000000000..269d94aab
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_11
@@ -0,0 +1,33 @@
+evaluate ($x_1 = $spacing * 0.520608 )
+evaluate($y_1 = $spacing * -0.841959 )
+evaluate($z_1 = $spacing * -0.141676 )
+evaluate ($x_2 = $spacing * -0.382941 )
+evaluate($y_2 = $spacing * -0.818783 )
+evaluate($z_2 = $spacing * 0.427727 )
+evaluate ($x_3 = $spacing * -0.260271 )
+evaluate($y_3 = $spacing * -0.639964 )
+evaluate($z_3 = $spacing * -0.722984 )
+evaluate ($x_4 = $spacing * 0.642273 )
+evaluate($y_4 = $spacing * -0.320721 )
+evaluate($z_4 = $spacing * 0.696149 )
+evaluate ($x_5 = $spacing * -0.992186 )
+evaluate($y_5 = $spacing * -0.110396 )
+evaluate($z_5 = $spacing * -0.058143 )
+evaluate ($x_6 = $spacing * 0.843755 )
+evaluate($y_6 = $spacing * 0.000000 )
+evaluate($z_6 = $spacing * -0.536728 )
+evaluate ($x_7 = $spacing * -0.367872 )
+evaluate($y_7 = $spacing * 0.110396 )
+evaluate($z_7 = $spacing * 0.923300 )
+evaluate ($x_8 = $spacing * -0.358301 )
+evaluate($y_8 = $spacing * 0.320721 )
+evaluate($z_8 = $spacing * -0.876789 )
+evaluate ($x_9 = $spacing * 0.544516 )
+evaluate($y_9 = $spacing * 0.639964 )
+evaluate($z_9 = $spacing * 0.542170 )
+evaluate ($x_10 = $spacing * -0.549715 )
+evaluate($y_10 = $spacing * 0.818783 )
+evaluate($z_10 = $spacing * 0.165553 )
+evaluate ($x_11 = $spacing * 0.348978 )
+evaluate($y_11 = $spacing * 0.841959 )
+evaluate($z_11 = $spacing * -0.411484 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_12 b/src/haddock/modules/rigidbody/cns/trans_vector_12
new file mode 100644
index 000000000..8f3be2297
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_12
@@ -0,0 +1,36 @@
+evaluate ($x_1 = $spacing * 0.660320 )
+evaluate($y_1 = $spacing * -0.750904 )
+evaluate($z_1 = $spacing * -0.010970 )
+evaluate ($x_2 = $spacing * -0.298250 )
+evaluate($y_2 = $spacing * -0.863777 )
+evaluate($z_2 = $spacing * 0.406123 )
+evaluate ($x_3 = $spacing * -0.187157 )
+evaluate($y_3 = $spacing * -0.750895 )
+evaluate($z_3 = $spacing * -0.633347 )
+evaluate ($x_4 = $spacing * 0.410935 )
+evaluate($y_4 = $spacing * -0.247024 )
+evaluate($z_4 = $spacing * 0.877560 )
+evaluate ($x_5 = $spacing * -0.960322 )
+evaluate($y_5 = $spacing * -0.247027 )
+evaluate($z_5 = $spacing * -0.129456 )
+evaluate ($x_6 = $spacing * 0.590688 )
+evaluate($y_6 = $spacing * -0.064385 )
+evaluate($z_6 = $spacing * -0.804327 )
+evaluate ($x_7 = $spacing * -0.590677 )
+evaluate($y_7 = $spacing * 0.064385 )
+evaluate($z_7 = $spacing * 0.804335 )
+evaluate ($x_8 = $spacing * -0.410931 )
+evaluate($y_8 = $spacing * 0.247027 )
+evaluate($z_8 = $spacing * -0.877561 )
+evaluate ($x_9 = $spacing * 0.960322 )
+evaluate($y_9 = $spacing * 0.247024 )
+evaluate($z_9 = $spacing * 0.129460 )
+evaluate ($x_10 = $spacing * -0.660330 )
+evaluate($y_10 = $spacing * 0.750895 )
+evaluate($z_10 = $spacing * 0.010972 )
+evaluate ($x_11 = $spacing * 0.298246 )
+evaluate($y_11 = $spacing * 0.863777 )
+evaluate($z_11 = $spacing * -0.406126 )
+evaluate ($x_12 = $spacing * 0.187157 )
+evaluate($y_12 = $spacing * 0.750904 )
+evaluate($z_12 = $spacing * 0.633337 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_13 b/src/haddock/modules/rigidbody/cns/trans_vector_13
new file mode 100644
index 000000000..e9a52f924
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_13
@@ -0,0 +1,39 @@
+evaluate ($x_1 = $spacing * 0.227928 )
+evaluate($y_1 = $spacing * -0.972553 )
+evaluate($z_1 = $spacing * -0.046792 )
+evaluate ($x_2 = $spacing * -0.464839 )
+evaluate($y_2 = $spacing * -0.725134 )
+evaluate($z_2 = $spacing * 0.508041 )
+evaluate ($x_3 = $spacing * 0.028573 )
+evaluate($y_3 = $spacing * -0.462931 )
+evaluate($z_3 = $spacing * -0.885934 )
+evaluate ($x_4 = $spacing * 0.636022 )
+evaluate($y_4 = $spacing * -0.346780 )
+evaluate($z_4 = $spacing * 0.689361 )
+evaluate ($x_5 = $spacing * -0.798751 )
+evaluate($y_5 = $spacing * -0.507757 )
+evaluate($z_5 = $spacing * -0.322769 )
+evaluate ($x_6 = $spacing * 0.883485 )
+evaluate($y_6 = $spacing * -0.335966 )
+evaluate($z_6 = $spacing * -0.326467 )
+evaluate ($x_7 = $spacing * -0.259628 )
+evaluate($y_7 = $spacing * 0.000004 )
+evaluate($z_7 = $spacing * 0.965709 )
+evaluate ($x_8 = $spacing * -0.600709 )
+evaluate($y_8 = $spacing * 0.335964 )
+evaluate($z_8 = $spacing * -0.725450 )
+evaluate ($x_9 = $spacing * 0.852930 )
+evaluate($y_9 = $spacing * 0.507755 )
+evaluate($z_9 = $spacing * 0.121224 )
+evaluate ($x_10 = $spacing * -0.895949 )
+evaluate($y_10 = $spacing * 0.346782 )
+evaluate($z_10 = $spacing * 0.277520 )
+evaluate ($x_11 = $spacing * 0.419485 )
+evaluate($y_11 = $spacing * 0.462935 )
+evaluate($z_11 = $spacing * -0.780848 )
+evaluate ($x_12 = $spacing * 0.147481 )
+evaluate($y_12 = $spacing * 0.725126 )
+evaluate($z_12 = $spacing * 0.672638 )
+evaluate ($x_13 = $spacing * -0.173741 )
+evaluate($y_13 = $spacing * 0.972556 )
+evaluate($z_13 = $spacing * -0.154752 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_14 b/src/haddock/modules/rigidbody/cns/trans_vector_14
new file mode 100644
index 000000000..70cb3c907
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_14
@@ -0,0 +1,42 @@
+evaluate ($x_1 = $spacing * 0.634292 )
+evaluate($y_1 = $spacing * -0.773026 )
+evaluate($z_1 = $spacing * 0.010217 )
+evaluate ($x_2 = $spacing * -0.204241 )
+evaluate($y_2 = $spacing * -0.944871 )
+evaluate($z_2 = $spacing * 0.255937 )
+evaluate ($x_3 = $spacing * -0.080616 )
+evaluate($y_3 = $spacing * -0.665380 )
+evaluate($z_3 = $spacing * -0.742140 )
+evaluate ($x_4 = $spacing * 0.327610 )
+evaluate($y_4 = $spacing * -0.339084 )
+evaluate($z_4 = $spacing * 0.881869 )
+evaluate ($x_5 = $spacing * -0.875092 )
+evaluate($y_5 = $spacing * -0.475038 )
+evaluate($z_5 = $spacing * -0.092481 )
+evaluate ($x_6 = $spacing * 0.801786 )
+evaluate($y_6 = $spacing * -0.130940 )
+evaluate($z_6 = $spacing * -0.583091 )
+evaluate ($x_7 = $spacing * -0.543684 )
+evaluate($y_7 = $spacing * -0.166836 )
+evaluate($z_7 = $spacing * 0.822541 )
+evaluate ($x_8 = $spacing * -0.707618 )
+evaluate($y_8 = $spacing * 0.166836 )
+evaluate($z_8 = $spacing * -0.686616 )
+evaluate ($x_9 = $spacing * 0.908285 )
+evaluate($y_9 = $spacing * 0.130940 )
+evaluate($z_9 = $spacing * 0.397331 )
+evaluate ($x_10 = $spacing * -0.834824 )
+evaluate($y_10 = $spacing * 0.475038 )
+evaluate($z_10 = $spacing * 0.278223 )
+evaluate ($x_11 = $spacing * 0.130614 )
+evaluate($y_11 = $spacing * 0.339084 )
+evaluate($z_11 = $spacing * -0.931645 )
+evaluate ($x_12 = $spacing * 0.080616 )
+evaluate($y_12 = $spacing * 0.665380 )
+evaluate($z_12 = $spacing * 0.742140 )
+evaluate ($x_13 = $spacing * -0.254432 )
+evaluate($y_13 = $spacing * 0.944871 )
+evaluate($z_13 = $spacing * -0.206113 )
+evaluate ($x_14 = $spacing * 0.617304 )
+evaluate($y_14 = $spacing * 0.773026 )
+evaluate($z_14 = $spacing * -0.146173 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_15 b/src/haddock/modules/rigidbody/cns/trans_vector_15
new file mode 100644
index 000000000..2636bb858
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_15
@@ -0,0 +1,45 @@
+evaluate ($x_1 = $spacing * 0.618895 )
+evaluate($y_1 = $spacing * -0.783251 )
+evaluate($z_1 = $spacing * 0.059052 )
+evaluate ($x_2 = $spacing * -0.289241 )
+evaluate($y_2 = $spacing * -0.870627 )
+evaluate($z_2 = $spacing * 0.397931 )
+evaluate ($x_3 = $spacing * -0.130128 )
+evaluate($y_3 = $spacing * -0.817567 )
+evaluate($z_3 = $spacing * -0.560938 )
+evaluate ($x_4 = $spacing * 0.372860 )
+evaluate($y_4 = $spacing * -0.413223 )
+evaluate($z_4 = $spacing * 0.830797 )
+evaluate ($x_5 = $spacing * -0.868720 )
+evaluate($y_5 = $spacing * -0.472512 )
+evaluate($z_5 = $spacing * -0.148517 )
+evaluate ($x_6 = $spacing * 0.594599 )
+evaluate($y_6 = $spacing * -0.329397 )
+evaluate($z_6 = $spacing * -0.733450 )
+evaluate ($x_7 = $spacing * -0.534744 )
+evaluate($y_7 = $spacing * -0.078449 )
+evaluate($z_7 = $spacing * 0.841365 )
+evaluate ($x_8 = $spacing * -0.460907 )
+evaluate($y_8 = $spacing * 0.000000 )
+evaluate($z_8 = $spacing * -0.887448 )
+evaluate ($x_9 = $spacing * 0.995836 )
+evaluate($y_9 = $spacing * 0.078449 )
+evaluate($z_9 = $spacing * 0.046439 )
+evaluate ($x_10 = $spacing * -0.941980 )
+evaluate($y_10 = $spacing * 0.329397 )
+evaluate($z_10 = $spacing * 0.064591 )
+evaluate ($x_11 = $spacing * 0.378131 )
+evaluate($y_11 = $spacing * 0.472512 )
+evaluate($z_11 = $spacing * -0.796084 )
+evaluate ($x_12 = $spacing * 0.465201 )
+evaluate($y_12 = $spacing * 0.413223 )
+evaluate($z_12 = $spacing * 0.782838 )
+evaluate ($x_13 = $spacing * -0.384042 )
+evaluate($y_13 = $spacing * 0.817567 )
+evaluate($z_13 = $spacing * -0.429065 )
+evaluate ($x_14 = $spacing * 0.491883 )
+evaluate($y_14 = $spacing * 0.870627 )
+evaluate($z_14 = $spacing * -0.007755 )
+evaluate ($x_15 = $spacing * -0.307637 )
+evaluate($y_15 = $spacing * 0.783251 )
+evaluate($z_15 = $spacing * 0.540257 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_16 b/src/haddock/modules/rigidbody/cns/trans_vector_16
new file mode 100644
index 000000000..6aef3448d
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_16
@@ -0,0 +1,48 @@
+evaluate ($x_1 = $spacing * 0.358373 )
+evaluate($y_1 = $spacing * -0.933578 )
+evaluate($z_1 = $spacing * -0.000803 )
+evaluate ($x_2 = $spacing * -0.413099 )
+evaluate($y_2 = $spacing * -0.818264 )
+evaluate($z_2 = $spacing * 0.399741 )
+evaluate ($x_3 = $spacing * 0.008328 )
+evaluate($y_3 = $spacing * -0.655629 )
+evaluate($z_3 = $spacing * -0.755037 )
+evaluate ($x_4 = $spacing * 0.341022 )
+evaluate($y_4 = $spacing * -0.495569 )
+evaluate($z_4 = $spacing * 0.798821 )
+evaluate ($x_5 = $spacing * -0.763142 )
+evaluate($y_5 = $spacing * -0.540279 )
+evaluate($z_5 = $spacing * -0.354560 )
+evaluate ($x_6 = $spacing * 0.811829 )
+evaluate($y_6 = $spacing * -0.313665 )
+evaluate($z_6 = $spacing * -0.492492 )
+evaluate ($x_7 = $spacing * -0.282470 )
+evaluate($y_7 = $spacing * 0.055696 )
+evaluate($z_7 = $spacing * 0.957658 )
+evaluate ($x_8 = $spacing * -0.441881 )
+evaluate($y_8 = $spacing * 0.126105 )
+evaluate($z_8 = $spacing * -0.888166 )
+evaluate ($x_9 = $spacing * 0.937588 )
+evaluate($y_9 = $spacing * -0.126105 )
+evaluate($z_9 = $spacing * 0.324078 )
+evaluate ($x_10 = $spacing * -0.913417 )
+evaluate($y_10 = $spacing * -0.055696 )
+evaluate($z_10 = $spacing * 0.403197 )
+evaluate ($x_11 = $spacing * 0.384079 )
+evaluate($y_11 = $spacing * 0.313665 )
+evaluate($z_11 = $spacing * -0.868388 )
+evaluate ($x_12 = $spacing * 0.449692 )
+evaluate($y_12 = $spacing * 0.540279 )
+evaluate($z_12 = $spacing * 0.711250 )
+evaluate ($x_13 = $spacing * -0.836022 )
+evaluate($y_13 = $spacing * 0.495569 )
+evaluate($z_13 = $spacing * -0.235537 )
+evaluate ($x_14 = $spacing * 0.747706 )
+evaluate($y_14 = $spacing * 0.655629 )
+evaluate($z_14 = $spacing * -0.105289 )
+evaluate ($x_15 = $spacing * -0.343339 )
+evaluate($y_15 = $spacing * 0.818264 )
+evaluate($z_15 = $spacing * 0.461045 )
+evaluate ($x_16 = $spacing * -0.045259 )
+evaluate($y_16 = $spacing * 0.933578 )
+evaluate($z_16 = $spacing * -0.355505 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_17 b/src/haddock/modules/rigidbody/cns/trans_vector_17
new file mode 100644
index 000000000..f1f7681e7
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_17
@@ -0,0 +1,51 @@
+evaluate ($x_1 = $spacing * 0.329792 )
+evaluate($y_1 = $spacing * -0.944052 )
+evaluate($z_1 = $spacing * -0.001540 )
+evaluate ($x_2 = $spacing * -0.406538 )
+evaluate($y_2 = $spacing * -0.822071 )
+evaluate($z_2 = $spacing * 0.398655 )
+evaluate ($x_3 = $spacing * 0.008419 )
+evaluate($y_3 = $spacing * -0.675302 )
+evaluate($z_3 = $spacing * -0.737493 )
+evaluate ($x_4 = $spacing * 0.414026 )
+evaluate($y_4 = $spacing * -0.535998 )
+evaluate($z_4 = $spacing * 0.735724 )
+evaluate ($x_5 = $spacing * -0.736090 )
+evaluate($y_5 = $spacing * -0.582898 )
+evaluate($z_5 = $spacing * -0.344096 )
+evaluate ($x_6 = $spacing * 0.829223 )
+evaluate($y_6 = $spacing * -0.389130 )
+evaluate($z_6 = $spacing * -0.401208 )
+evaluate ($x_7 = $spacing * -0.340389 )
+evaluate($y_7 = $spacing * -0.120467 )
+evaluate($z_7 = $spacing * 0.932536 )
+evaluate ($x_8 = $spacing * -0.536474 )
+evaluate($y_8 = $spacing * 0.073521 )
+evaluate($z_8 = $spacing * -0.840708 )
+evaluate ($x_9 = $spacing * 0.939321 )
+evaluate($y_9 = $spacing * 0.000000 )
+evaluate($z_9 = $spacing * 0.343039 )
+evaluate ($x_10 = $spacing * -0.952006 )
+evaluate($y_10 = $spacing * -0.073521 )
+evaluate($z_10 = $spacing * 0.297118 )
+evaluate ($x_11 = $spacing * 0.340692 )
+evaluate($y_11 = $spacing * 0.120467 )
+evaluate($z_11 = $spacing * -0.932425 )
+evaluate ($x_12 = $spacing * 0.375507 )
+evaluate($y_12 = $spacing * 0.389130 )
+evaluate($z_12 = $spacing * 0.841173 )
+evaluate ($x_13 = $spacing * -0.784602 )
+evaluate($y_13 = $spacing * 0.582898 )
+evaluate($z_13 = $spacing * -0.211258 )
+evaluate ($x_14 = $spacing * 0.790719 )
+evaluate($y_14 = $spacing * 0.535998 )
+evaluate($z_14 = $spacing * -0.295753 )
+evaluate ($x_15 = $spacing * -0.468838 )
+evaluate($y_15 = $spacing * 0.675302 )
+evaluate($z_15 = $spacing * 0.569349 )
+evaluate ($x_16 = $spacing * -0.053947 )
+evaluate($y_16 = $spacing * 0.822071 )
+evaluate($z_16 = $spacing * -0.566823 )
+evaluate ($x_17 = $spacing * 0.251182 )
+evaluate($y_17 = $spacing * 0.944052 )
+evaluate($z_17 = $spacing * 0.213711 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_18 b/src/haddock/modules/rigidbody/cns/trans_vector_18
new file mode 100644
index 000000000..4278f3818
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_18
@@ -0,0 +1,54 @@
+evaluate ($x_1 = $spacing * 0.319340 )
+evaluate($y_1 = $spacing * -0.947619 )
+evaluate($z_1 = $spacing * -0.006295 )
+evaluate ($x_2 = $spacing * -0.424438 )
+evaluate($y_2 = $spacing * -0.857399 )
+evaluate($z_2 = $spacing * 0.291066 )
+evaluate ($x_3 = $spacing * -0.065760 )
+evaluate($y_3 = $spacing * -0.730071 )
+evaluate($z_3 = $spacing * -0.680200 )
+evaluate ($x_4 = $spacing * 0.497169 )
+evaluate($y_4 = $spacing * -0.549432 )
+evaluate($z_4 = $spacing * 0.671527 )
+evaluate ($x_5 = $spacing * -0.799747 )
+evaluate($y_5 = $spacing * -0.481645 )
+evaluate($z_5 = $spacing * -0.358361 )
+evaluate ($x_6 = $spacing * 0.855345 )
+evaluate($y_6 = $spacing * -0.422253 )
+evaluate($z_6 = $spacing * -0.300145 )
+evaluate ($x_7 = $spacing * -0.271429 )
+evaluate($y_7 = $spacing * -0.312474 )
+evaluate($z_7 = $spacing * 0.910322 )
+evaluate ($x_8 = $spacing * -0.438539 )
+evaluate($y_8 = $spacing * 0.073036 )
+evaluate($z_8 = $spacing * -0.895740 )
+evaluate ($x_9 = $spacing * 0.929765 )
+evaluate($y_9 = $spacing * 0.096109 )
+evaluate($z_9 = $spacing * 0.355388 )
+evaluate ($x_10 = $spacing * -0.914287 )
+evaluate($y_10 = $spacing * -0.096109 )
+evaluate($z_10 = $spacing * 0.393500 )
+evaluate ($x_11 = $spacing * 0.401154 )
+evaluate($y_11 = $spacing * -0.073036 )
+evaluate($z_11 = $spacing * -0.913094 )
+evaluate ($x_12 = $spacing * 0.308810 )
+evaluate($y_12 = $spacing * 0.312474 )
+evaluate($z_12 = $spacing * 0.898330 )
+evaluate ($x_13 = $spacing * -0.867016 )
+evaluate($y_13 = $spacing * 0.422253 )
+evaluate($z_13 = $spacing * -0.264548 )
+evaluate ($x_14 = $spacing * 0.784257 )
+evaluate($y_14 = $spacing * 0.481645 )
+evaluate($z_14 = $spacing * -0.391099 )
+evaluate ($x_15 = $spacing * -0.468998 )
+evaluate($y_15 = $spacing * 0.549432 )
+evaluate($z_15 = $spacing * 0.691495 )
+evaluate ($x_16 = $spacing * 0.037599 )
+evaluate($y_16 = $spacing * 0.730071 )
+evaluate($z_16 = $spacing * -0.682336 )
+evaluate ($x_17 = $spacing * 0.436102 )
+evaluate($y_17 = $spacing * 0.857399 )
+evaluate($z_17 = $spacing * 0.273280 )
+evaluate ($x_18 = $spacing * -0.319327 )
+evaluate($y_18 = $spacing * 0.947619 )
+evaluate($z_18 = $spacing * 0.006905 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_19 b/src/haddock/modules/rigidbody/cns/trans_vector_19
new file mode 100644
index 000000000..0677e9241
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_19
@@ -0,0 +1,57 @@
+evaluate ($x_1 = $spacing * 0.481833 )
+evaluate($y_1 = $spacing * -0.875674 )
+evaluate($z_1 = $spacing * 0.032123 )
+evaluate ($x_2 = $spacing * -0.345485 )
+evaluate($y_2 = $spacing * -0.908778 )
+evaluate($z_2 = $spacing * 0.234013 )
+evaluate ($x_3 = $spacing * 0.006781 )
+evaluate($y_3 = $spacing * -0.787268 )
+evaluate($z_3 = $spacing * -0.616573 )
+evaluate ($x_4 = $spacing * 0.324436 )
+evaluate($y_4 = $spacing * -0.596484 )
+evaluate($z_4 = $spacing * 0.734131 )
+evaluate ($x_5 = $spacing * -0.805119 )
+evaluate($y_5 = $spacing * -0.534403 )
+evaluate($z_5 = $spacing * -0.257287 )
+evaluate ($x_6 = $spacing * 0.785858 )
+evaluate($y_6 = $spacing * -0.384106 )
+evaluate($z_6 = $spacing * -0.484653 )
+evaluate ($x_7 = $spacing * -0.413826 )
+evaluate($y_7 = $spacing * -0.330734 )
+evaluate($z_7 = $spacing * 0.848153 )
+evaluate ($x_8 = $spacing * -0.414171 )
+evaluate($y_8 = $spacing * -0.192101 )
+evaluate($z_8 = $spacing * -0.889696 )
+evaluate ($x_9 = $spacing * 0.915180 )
+evaluate($y_9 = $spacing * -0.114995 )
+evaluate($z_9 = $spacing * 0.386291 )
+evaluate ($x_10 = $spacing * -0.924346 )
+evaluate($y_10 = $spacing * -0.000000 )
+evaluate($z_10 = $spacing * 0.381556 )
+evaluate ($x_11 = $spacing * 0.376225 )
+evaluate($y_11 = $spacing * 0.114995 )
+evaluate($z_11 = $spacing * -0.919365 )
+evaluate ($x_12 = $spacing * 0.333997 )
+evaluate($y_12 = $spacing * 0.192101 )
+evaluate($z_12 = $spacing * 0.922791 )
+evaluate ($x_13 = $spacing * -0.891602 )
+evaluate($y_13 = $spacing * 0.330734 )
+evaluate($z_13 = $spacing * -0.309291 )
+evaluate ($x_14 = $spacing * 0.898904 )
+evaluate($y_14 = $spacing * 0.384106 )
+evaluate($z_14 = $spacing * -0.210792 )
+evaluate ($x_15 = $spacing * -0.389207 )
+evaluate($y_15 = $spacing * 0.534403 )
+evaluate($z_15 = $spacing * 0.750287 )
+evaluate ($x_16 = $spacing * -0.287872 )
+evaluate($y_16 = $spacing * 0.596484 )
+evaluate($z_16 = $spacing * -0.749224 )
+evaluate ($x_17 = $spacing * 0.439725 )
+evaluate($y_17 = $spacing * 0.787268 )
+evaluate($z_17 = $spacing * 0.432262 )
+evaluate ($x_18 = $spacing * -0.409958 )
+evaluate($y_18 = $spacing * 0.908778 )
+evaluate($z_18 = $spacing * 0.077823 )
+evaluate ($x_19 = $spacing * 0.318879 )
+evaluate($y_19 = $spacing * 0.875674 )
+evaluate($z_19 = $spacing * -0.362645 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_2 b/src/haddock/modules/rigidbody/cns/trans_vector_2
new file mode 100644
index 000000000..d7e05cc29
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_2
@@ -0,0 +1,6 @@
+evaluate ($x_1 = $spacing * 0.792331 )
+evaluate($y_1 = $spacing * -0.526604 )
+evaluate($z_1 = $spacing * -0.308059 )
+evaluate ($x_2 = $spacing * -0.792331 )
+evaluate($y_2 = $spacing * 0.526604 )
+evaluate($z_2 = $spacing * 0.308059 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_20 b/src/haddock/modules/rigidbody/cns/trans_vector_20
new file mode 100644
index 000000000..2d301a260
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_20
@@ -0,0 +1,60 @@
+evaluate ($x_1 = $spacing * 0.415876 )
+evaluate($y_1 = $spacing * -0.903810 )
+evaluate($z_1 = $spacing * 0.100867 )
+evaluate ($x_2 = $spacing * -0.335550 )
+evaluate($y_2 = $spacing * -0.885879 )
+evaluate($z_2 = $spacing * 0.320349 )
+evaluate ($x_3 = $spacing * -0.005787 )
+evaluate($y_3 = $spacing * -0.817798 )
+evaluate($z_3 = $spacing * -0.575476 )
+evaluate ($x_4 = $spacing * 0.398064 )
+evaluate($y_4 = $spacing * -0.480671 )
+evaluate($z_4 = $spacing * 0.781346 )
+evaluate ($x_5 = $spacing * -0.730185 )
+evaluate($y_5 = $spacing * -0.614431 )
+evaluate($z_5 = $spacing * -0.298839 )
+evaluate ($x_6 = $spacing * 0.698588 )
+evaluate($y_6 = $spacing * -0.462123 )
+evaluate($z_6 = $spacing * -0.546277 )
+evaluate ($x_7 = $spacing * -0.383837 )
+evaluate($y_7 = $spacing * -0.324793 )
+evaluate($z_7 = $spacing * 0.864395 )
+evaluate ($x_8 = $spacing * -0.355085 )
+evaluate($y_8 = $spacing * -0.196091 )
+evaluate($z_8 = $spacing * -0.914037 )
+evaluate ($x_9 = $spacing * 0.933107 )
+evaluate($y_9 = $spacing * -0.265886 )
+evaluate($z_9 = $spacing * 0.242108 )
+evaluate ($x_10 = $spacing * -0.938322 )
+evaluate($y_10 = $spacing * -0.142563 )
+evaluate($z_10 = $spacing * 0.315004 )
+evaluate ($x_11 = $spacing * 0.358010 )
+evaluate($y_11 = $spacing * 0.142563 )
+evaluate($z_11 = $spacing * -0.922770 )
+evaluate ($x_12 = $spacing * 0.198748 )
+evaluate($y_12 = $spacing * 0.265886 )
+evaluate($z_12 = $spacing * 0.943294 )
+evaluate ($x_13 = $spacing * -0.896659 )
+evaluate($y_13 = $spacing * 0.196091 )
+evaluate($z_13 = $spacing * -0.396927 )
+evaluate ($x_14 = $spacing * 0.881202 )
+evaluate($y_14 = $spacing * 0.324793 )
+evaluate($z_14 = $spacing * -0.343500 )
+evaluate ($x_15 = $spacing * -0.577962 )
+evaluate($y_15 = $spacing * 0.462123 )
+evaluate($z_15 = $spacing * 0.672609 )
+evaluate ($x_16 = $spacing * -0.264792 )
+evaluate($y_16 = $spacing * 0.614431 )
+evaluate($z_16 = $spacing * -0.743209 )
+evaluate ($x_17 = $spacing * 0.762125 )
+evaluate($y_17 = $spacing * 0.480671 )
+evaluate($z_17 = $spacing * 0.433730 )
+evaluate ($x_18 = $spacing * -0.574595 )
+evaluate($y_18 = $spacing * 0.817798 )
+evaluate($z_18 = $spacing * -0.032363 )
+evaluate ($x_19 = $spacing * 0.335507 )
+evaluate($y_19 = $spacing * 0.885879 )
+evaluate($z_19 = $spacing * -0.320395 )
+evaluate ($x_20 = $spacing * 0.081549 )
+evaluate($y_20 = $spacing * 0.903810 )
+evaluate($z_20 = $spacing * 0.420091 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_21 b/src/haddock/modules/rigidbody/cns/trans_vector_21
new file mode 100644
index 000000000..006c95150
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_21
@@ -0,0 +1,63 @@
+evaluate ($x_1 = $spacing * 0.399036 )
+evaluate($y_1 = $spacing * -0.904024 )
+evaluate($z_1 = $spacing * 0.153332 )
+evaluate ($x_2 = $spacing * -0.371076 )
+evaluate($y_2 = $spacing * -0.899330 )
+evaluate($z_2 = $spacing * 0.231320 )
+evaluate ($x_3 = $spacing * 0.021520 )
+evaluate($y_3 = $spacing * -0.826316 )
+evaluate($z_3 = $spacing * -0.562796 )
+evaluate ($x_4 = $spacing * 0.253227 )
+evaluate($y_4 = $spacing * -0.542500 )
+evaluate($z_4 = $spacing * 0.800981 )
+evaluate ($x_5 = $spacing * -0.728555 )
+evaluate($y_5 = $spacing * -0.574221 )
+evaluate($z_5 = $spacing * -0.373466 )
+evaluate ($x_6 = $spacing * 0.734254 )
+evaluate($y_6 = $spacing * -0.530089 )
+evaluate($z_6 = $spacing * -0.424118 )
+evaluate ($x_7 = $spacing * -0.478534 )
+evaluate($y_7 = $spacing * -0.362125 )
+evaluate($z_7 = $spacing * 0.799920 )
+evaluate ($x_8 = $spacing * -0.324956 )
+evaluate($y_8 = $spacing * -0.220739 )
+evaluate($z_8 = $spacing * -0.919607 )
+evaluate ($x_9 = $spacing * 0.900874 )
+evaluate($y_9 = $spacing * -0.255075 )
+evaluate($z_9 = $spacing * 0.351230 )
+evaluate ($x_10 = $spacing * -0.952172 )
+evaluate($y_10 = $spacing * -0.190671 )
+evaluate($z_10 = $spacing * 0.238773 )
+evaluate ($x_11 = $spacing * 0.423872 )
+evaluate($y_11 = $spacing * -0.000008 )
+evaluate($z_11 = $spacing * -0.905722 )
+evaluate ($x_12 = $spacing * 0.426746 )
+evaluate($y_12 = $spacing * 0.190683 )
+evaluate($z_12 = $spacing * 0.884041 )
+evaluate ($x_13 = $spacing * -0.846867 )
+evaluate($y_13 = $spacing * 0.255075 )
+evaluate($z_13 = $spacing * -0.466640 )
+evaluate ($x_14 = $spacing * 0.914261 )
+evaluate($y_14 = $spacing * 0.220695 )
+evaluate($z_14 = $spacing * -0.339736 )
+evaluate ($x_15 = $spacing * -0.307566 )
+evaluate($y_15 = $spacing * 0.362125 )
+evaluate($z_15 = $spacing * 0.879925 )
+evaluate ($x_16 = $spacing * -0.144816 )
+evaluate($y_16 = $spacing * 0.530134 )
+evaluate($z_16 = $spacing * -0.835456 )
+evaluate ($x_17 = $spacing * 0.753521 )
+evaluate($y_17 = $spacing * 0.574221 )
+evaluate($z_17 = $spacing * 0.320120 )
+evaluate ($x_18 = $spacing * -0.777231 )
+evaluate($y_18 = $spacing * 0.542487 )
+evaluate($z_18 = $spacing * 0.318778 )
+evaluate ($x_19 = $spacing * 0.418285 )
+evaluate($y_19 = $spacing * 0.826325 )
+evaluate($z_19 = $spacing * -0.377126 )
+evaluate ($x_20 = $spacing * 0.060158 )
+evaluate($y_20 = $spacing * 0.899327 )
+evaluate($z_20 = $spacing * 0.433120 )
+evaluate ($x_21 = $spacing * -0.373377 )
+evaluate($y_21 = $spacing * 0.904024 )
+evaluate($z_21 = $spacing * -0.208160 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_22 b/src/haddock/modules/rigidbody/cns/trans_vector_22
new file mode 100644
index 000000000..49badd8ac
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_22
@@ -0,0 +1,66 @@
+evaluate ($x_1 = $spacing * 0.495928 )
+evaluate($y_1 = $spacing * -0.866742 )
+evaluate($z_1 = $spacing * 0.053042 )
+evaluate ($x_2 = $spacing * -0.238113 )
+evaluate($y_2 = $spacing * -0.944397 )
+evaluate($z_2 = $spacing * 0.226750 )
+evaluate ($x_3 = $spacing * 0.037659 )
+evaluate($y_3 = $spacing * -0.825858 )
+evaluate($z_3 = $spacing * -0.562620 )
+evaluate ($x_4 = $spacing * 0.331397 )
+evaluate($y_4 = $spacing * -0.569223 )
+evaluate($z_4 = $spacing * 0.752437 )
+evaluate ($x_5 = $spacing * -0.721444 )
+evaluate($y_5 = $spacing * -0.650745 )
+evaluate($z_5 = $spacing * -0.236749 )
+evaluate ($x_6 = $spacing * 0.769906 )
+evaluate($y_6 = $spacing * -0.412028 )
+evaluate($z_6 = $spacing * -0.487317 )
+evaluate ($x_7 = $spacing * -0.433195 )
+evaluate($y_7 = $spacing * -0.471383 )
+evaluate($z_7 = $spacing * 0.768206 )
+evaluate ($x_8 = $spacing * -0.442836 )
+evaluate($y_8 = $spacing * -0.297284 )
+evaluate($z_8 = $spacing * -0.845883 )
+evaluate ($x_9 = $spacing * 0.900766 )
+evaluate($y_9 = $spacing * -0.263869 )
+evaluate($z_9 = $spacing * 0.344955 )
+evaluate ($x_10 = $spacing * -0.943111 )
+evaluate($y_10 = $spacing * -0.168365 )
+evaluate($z_10 = $spacing * 0.286696 )
+evaluate ($x_11 = $spacing * 0.286655 )
+evaluate($y_11 = $spacing * -0.118411 )
+evaluate($z_11 = $spacing * -0.950688 )
+evaluate ($x_12 = $spacing * 0.157324 )
+evaluate($y_12 = $spacing * 0.118411 )
+evaluate($z_12 = $spacing * 0.980422 )
+evaluate ($x_13 = $spacing * -0.896459 )
+evaluate($y_13 = $spacing * 0.168365 )
+evaluate($z_13 = $spacing * -0.409896 )
+evaluate ($x_14 = $spacing * 0.938720 )
+evaluate($y_14 = $spacing * 0.263869 )
+evaluate($z_14 = $spacing * -0.221759 )
+evaluate ($x_15 = $spacing * -0.551677 )
+evaluate($y_15 = $spacing * 0.297284 )
+evaluate($z_15 = $spacing * 0.779278 )
+evaluate ($x_16 = $spacing * -0.326888 )
+evaluate($y_16 = $spacing * 0.471383 )
+evaluate($z_16 = $spacing * -0.819110 )
+evaluate ($x_17 = $spacing * 0.698048 )
+evaluate($y_17 = $spacing * 0.412028 )
+evaluate($z_17 = $spacing * 0.585630 )
+evaluate ($x_18 = $spacing * -0.746571 )
+evaluate($y_18 = $spacing * 0.650745 )
+evaluate($z_18 = $spacing * 0.138433 )
+evaluate ($x_19 = $spacing * 0.428772 )
+evaluate($y_19 = $spacing * 0.569223 )
+evaluate($z_19 = $spacing * -0.701526 )
+evaluate ($x_20 = $spacing * -0.037701 )
+evaluate($y_20 = $spacing * 0.825858 )
+evaluate($z_20 = $spacing * 0.562617 )
+evaluate ($x_21 = $spacing * -0.205750 )
+evaluate($y_21 = $spacing * 0.944397 )
+evaluate($z_21 = $spacing * -0.256477 )
+evaluate ($x_22 = $spacing * 0.498572 )
+evaluate($y_22 = $spacing * 0.866742 )
+evaluate($z_22 = $spacing * 0.013562 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_23 b/src/haddock/modules/rigidbody/cns/trans_vector_23
new file mode 100644
index 000000000..c5de1bccd
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_23
@@ -0,0 +1,69 @@
+evaluate ($x_1 = $spacing * 0.408148 )
+evaluate($y_1 = $spacing * -0.910470 )
+evaluate($z_1 = $spacing * 0.066775 )
+evaluate ($x_2 = $spacing * -0.358050 )
+evaluate($y_2 = $spacing * -0.906696 )
+evaluate($z_2 = $spacing * 0.222941 )
+evaluate ($x_3 = $spacing * 0.048085 )
+evaluate($y_3 = $spacing * -0.840855 )
+evaluate($z_3 = $spacing * -0.539120 )
+evaluate ($x_4 = $spacing * 0.241995 )
+evaluate($y_4 = $spacing * -0.662114 )
+evaluate($z_4 = $spacing * 0.709255 )
+evaluate ($x_5 = $spacing * -0.730677 )
+evaluate($y_5 = $spacing * -0.606646 )
+evaluate($z_5 = $spacing * -0.313195 )
+evaluate ($x_6 = $spacing * 0.792598 )
+evaluate($y_6 = $spacing * -0.476030 )
+evaluate($z_6 = $spacing * -0.381029 )
+evaluate ($x_7 = $spacing * -0.432745 )
+evaluate($y_7 = $spacing * -0.394515 )
+evaluate($z_7 = $spacing * 0.810611 )
+evaluate ($x_8 = $spacing * -0.335988 )
+evaluate($y_8 = $spacing * -0.349372 )
+evaluate($z_8 = $spacing * -0.874672 )
+evaluate ($x_9 = $spacing * 0.865819 )
+evaluate($y_9 = $spacing * -0.321629 )
+evaluate($z_9 = $spacing * 0.383291 )
+evaluate ($x_10 = $spacing * -0.926371 )
+evaluate($y_10 = $spacing * -0.239421 )
+evaluate($z_10 = $spacing * 0.290714 )
+evaluate ($x_11 = $spacing * 0.418273 )
+evaluate($y_11 = $spacing * -0.144275 )
+evaluate($z_11 = $spacing * -0.896790 )
+evaluate ($x_12 = $spacing * 0.299284 )
+evaluate($y_12 = $spacing * 0.000000 )
+evaluate($z_12 = $spacing * 0.954164 )
+evaluate ($x_13 = $spacing * -0.855528 )
+evaluate($y_13 = $spacing * 0.144275 )
+evaluate($z_13 = $spacing * -0.497249 )
+evaluate ($x_14 = $spacing * 0.926455 )
+evaluate($y_14 = $spacing * 0.239421 )
+evaluate($z_14 = $spacing * -0.290445 )
+evaluate ($x_15 = $spacing * -0.491805 )
+evaluate($y_15 = $spacing * 0.321629 )
+evaluate($z_15 = $spacing * 0.809124 )
+evaluate ($x_16 = $spacing * -0.223755 )
+evaluate($y_16 = $spacing * 0.349372 )
+evaluate($z_16 = $spacing * -0.909876 )
+evaluate ($x_17 = $spacing * 0.818188 )
+evaluate($y_17 = $spacing * 0.394515 )
+evaluate($z_17 = $spacing * 0.418242 )
+evaluate ($x_18 = $spacing * -0.868229 )
+evaluate($y_18 = $spacing * 0.476030 )
+evaluate($z_18 = $spacing * 0.139907 )
+evaluate ($x_19 = $spacing * 0.420906 )
+evaluate($y_19 = $spacing * 0.606646 )
+evaluate($z_19 = $spacing * -0.674402 )
+evaluate ($x_20 = $spacing * 0.206435 )
+evaluate($y_20 = $spacing * 0.662114 )
+evaluate($z_20 = $spacing * 0.720409 )
+evaluate ($x_21 = $spacing * -0.347380 )
+evaluate($y_21 = $spacing * 0.840855 )
+evaluate($z_21 = $spacing * -0.415078 )
+evaluate ($x_22 = $spacing * 0.421237 )
+evaluate($y_22 = $spacing * 0.906696 )
+evaluate($z_22 = $spacing * -0.021491 )
+evaluate ($x_23 = $spacing * -0.296895 )
+evaluate($y_23 = $spacing * 0.910470 )
+evaluate($z_23 = $spacing * 0.287919 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_24 b/src/haddock/modules/rigidbody/cns/trans_vector_24
new file mode 100644
index 000000000..35cb3e0b8
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_24
@@ -0,0 +1,72 @@
+evaluate ($x_1 = $spacing * 0.337600 )
+evaluate($y_1 = $spacing * -0.941051 )
+evaluate($z_1 = $spacing * 0.021205 )
+evaluate ($x_2 = $spacing * -0.318885 )
+evaluate($y_2 = $spacing * -0.896311 )
+evaluate($z_2 = $spacing * 0.308122 )
+evaluate ($x_3 = $spacing * 0.066659 )
+evaluate($y_3 = $spacing * -0.779061 )
+evaluate($z_3 = $spacing * -0.623394 )
+evaluate ($x_4 = $spacing * 0.263254 )
+evaluate($y_4 = $spacing * -0.631178 )
+evaluate($z_4 = $spacing * 0.729597 )
+evaluate ($x_5 = $spacing * -0.589797 )
+evaluate($y_5 = $spacing * -0.734130 )
+evaluate($z_5 = $spacing * -0.336441 )
+evaluate ($x_6 = $spacing * 0.760203 )
+evaluate($y_6 = $spacing * -0.487832 )
+evaluate($z_6 = $spacing * -0.429082 )
+evaluate ($x_7 = $spacing * -0.441210 )
+evaluate($y_7 = $spacing * -0.346859 )
+evaluate($z_7 = $spacing * 0.827661 )
+evaluate ($x_8 = $spacing * -0.392520 )
+evaluate($y_8 = $spacing * -0.227454 )
+evaluate($z_8 = $spacing * -0.891175 )
+evaluate ($x_9 = $spacing * 0.831496 )
+evaluate($y_9 = $spacing * -0.445093 )
+evaluate($z_9 = $spacing * 0.332426 )
+evaluate ($x_10 = $spacing * -0.889435 )
+evaluate($y_10 = $spacing * -0.370573 )
+evaluate($z_10 = $spacing * 0.267547 )
+evaluate ($x_11 = $spacing * 0.367924 )
+evaluate($y_11 = $spacing * -0.139936 )
+evaluate($z_11 = $spacing * -0.919266 )
+evaluate ($x_12 = $spacing * 0.215058 )
+evaluate($y_12 = $spacing * 0.041367 )
+evaluate($z_12 = $spacing * 0.975725 )
+evaluate ($x_13 = $spacing * -0.904732 )
+evaluate($y_13 = $spacing * -0.041367 )
+evaluate($z_13 = $spacing * -0.423968 )
+evaluate ($x_14 = $spacing * 0.977604 )
+evaluate($y_14 = $spacing * 0.139936 )
+evaluate($z_14 = $spacing * -0.157191 )
+evaluate ($x_15 = $spacing * -0.456238 )
+evaluate($y_15 = $spacing * 0.370573 )
+evaluate($z_15 = $spacing * 0.809026 )
+evaluate ($x_16 = $spacing * -0.141822 )
+evaluate($y_16 = $spacing * 0.445093 )
+evaluate($z_16 = $spacing * -0.884182 )
+evaluate ($x_17 = $spacing * 0.783294 )
+evaluate($y_17 = $spacing * 0.227454 )
+evaluate($z_17 = $spacing * 0.578546 )
+evaluate ($x_18 = $spacing * -0.904317 )
+evaluate($y_18 = $spacing * 0.346859 )
+evaluate($z_18 = $spacing * 0.248796 )
+evaluate ($x_19 = $spacing * 0.585470 )
+evaluate($y_19 = $spacing * 0.487832 )
+evaluate($z_19 = $spacing * -0.647491 )
+evaluate ($x_20 = $spacing * 0.198788 )
+evaluate($y_20 = $spacing * 0.734130 )
+evaluate($z_20 = $spacing * 0.649258 )
+evaluate ($x_21 = $spacing * -0.654028 )
+evaluate($y_21 = $spacing * 0.631178 )
+evaluate($z_21 = $spacing * -0.416968 )
+evaluate ($x_22 = $spacing * 0.622824 )
+evaluate($y_22 = $spacing * 0.779061 )
+evaluate($z_22 = $spacing * 0.071790 )
+evaluate ($x_23 = $spacing * -0.370599 )
+evaluate($y_23 = $spacing * 0.896311 )
+evaluate($z_23 = $spacing * 0.243482 )
+evaluate ($x_24 = $spacing * 0.053409 )
+evaluate($y_24 = $spacing * 0.941051 )
+evaluate($z_24 = $spacing * -0.334022 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_25 b/src/haddock/modules/rigidbody/cns/trans_vector_25
new file mode 100644
index 000000000..8d959242b
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_25
@@ -0,0 +1,75 @@
+evaluate ($x_1 = $spacing * 0.409713 )
+evaluate($y_1 = $spacing * -0.911797 )
+evaluate($z_1 = $spacing * 0.027589 )
+evaluate ($x_2 = $spacing * -0.322498 )
+evaluate($y_2 = $spacing * -0.912413 )
+evaluate($z_2 = $spacing * 0.251989 )
+evaluate ($x_3 = $spacing * -0.003543 )
+evaluate($y_3 = $spacing * -0.848968 )
+evaluate($z_3 = $spacing * -0.528432 )
+evaluate ($x_4 = $spacing * 0.237969 )
+evaluate($y_4 = $spacing * -0.706768 )
+evaluate($z_4 = $spacing * 0.666221 )
+evaluate ($x_5 = $spacing * -0.679040 )
+evaluate($y_5 = $spacing * -0.666804 )
+evaluate($z_5 = $spacing * -0.307047 )
+evaluate ($x_6 = $spacing * 0.751278 )
+evaluate($y_6 = $spacing * -0.509056 )
+evaluate($z_6 = $spacing * -0.420052 )
+evaluate ($x_7 = $spacing * -0.357028 )
+evaluate($y_7 = $spacing * -0.368763 )
+evaluate($z_7 = $spacing * 0.858222 )
+evaluate ($x_8 = $spacing * -0.364017 )
+evaluate($y_8 = $spacing * -0.296855 )
+evaluate($z_8 = $spacing * -0.882818 )
+evaluate ($x_9 = $spacing * 0.843960 )
+evaluate($y_9 = $spacing * -0.370368 )
+evaluate($z_9 = $spacing * 0.388020 )
+evaluate ($x_10 = $spacing * -0.864066 )
+evaluate($y_10 = $spacing * -0.383560 )
+evaluate($z_10 = $spacing * 0.325994 )
+evaluate ($x_11 = $spacing * 0.336977 )
+evaluate($y_11 = $spacing * -0.263612 )
+evaluate($z_11 = $spacing * -0.903856 )
+evaluate ($x_12 = $spacing * 0.350826 )
+evaluate($y_12 = $spacing * -0.074508 )
+evaluate($z_12 = $spacing * 0.933472 )
+evaluate ($x_13 = $spacing * -0.865211 )
+evaluate($y_13 = $spacing * -0.000000 )
+evaluate($z_13 = $spacing * -0.501408 )
+evaluate ($x_14 = $spacing * 0.984348 )
+evaluate($y_14 = $spacing * 0.074508 )
+evaluate($z_14 = $spacing * -0.159711 )
+evaluate ($x_15 = $spacing * -0.616689 )
+evaluate($y_15 = $spacing * 0.263612 )
+evaluate($z_15 = $spacing * 0.741757 )
+evaluate ($x_16 = $spacing * -0.146749 )
+evaluate($y_16 = $spacing * 0.383560 )
+evaluate($z_16 = $spacing * -0.911782 )
+evaluate ($x_17 = $spacing * 0.756265 )
+evaluate($y_17 = $spacing * 0.370368 )
+evaluate($z_17 = $spacing * 0.539343 )
+evaluate ($x_18 = $spacing * -0.946957 )
+evaluate($y_18 = $spacing * 0.296855 )
+evaluate($z_18 = $spacing * 0.123082 )
+evaluate ($x_19 = $spacing * 0.567126 )
+evaluate($y_19 = $spacing * 0.368763 )
+evaluate($z_19 = $spacing * -0.736466 )
+evaluate ($x_20 = $spacing * 0.009064 )
+evaluate($y_20 = $spacing * 0.509056 )
+evaluate($z_20 = $spacing * 0.860686 )
+evaluate ($x_21 = $spacing * -0.604014 )
+evaluate($y_21 = $spacing * 0.666804 )
+evaluate($z_21 = $spacing * -0.436509 )
+evaluate ($x_22 = $spacing * 0.696358 )
+evaluate($y_22 = $spacing * 0.706768 )
+evaluate($z_22 = $spacing * -0.124759 )
+evaluate ($x_23 = $spacing * -0.460254 )
+evaluate($y_23 = $spacing * 0.848968 )
+evaluate($z_23 = $spacing * 0.259653 )
+evaluate ($x_24 = $spacing * 0.058298 )
+evaluate($y_24 = $spacing * 0.912413 )
+evaluate($z_24 = $spacing * -0.405098 )
+evaluate ($x_25 = $spacing * 0.227639 )
+evaluate($y_25 = $spacing * 0.911797 )
+evaluate($z_25 = $spacing * 0.341770 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_26 b/src/haddock/modules/rigidbody/cns/trans_vector_26
new file mode 100644
index 000000000..353a31415
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_26
@@ -0,0 +1,78 @@
+evaluate ($x_1 = $spacing * 0.392532 )
+evaluate($y_1 = $spacing * -0.919072 )
+evaluate($z_1 = $spacing * -0.034992 )
+evaluate ($x_2 = $spacing * -0.334206 )
+evaluate($y_2 = $spacing * -0.905665 )
+evaluate($z_2 = $spacing * 0.260916 )
+evaluate ($x_3 = $spacing * -0.015847 )
+evaluate($y_3 = $spacing * -0.833155 )
+evaluate($z_3 = $spacing * -0.552812 )
+evaluate ($x_4 = $spacing * 0.238974 )
+evaluate($y_4 = $spacing * -0.754691 )
+evaluate($z_4 = $spacing * 0.611010 )
+evaluate ($x_5 = $spacing * -0.636853 )
+evaluate($y_5 = $spacing * -0.705533 )
+evaluate($z_5 = $spacing * -0.310873 )
+evaluate ($x_6 = $spacing * 0.772475 )
+evaluate($y_6 = $spacing * -0.479524 )
+evaluate($z_6 = $spacing * -0.416339 )
+evaluate ($x_7 = $spacing * -0.304124 )
+evaluate($y_7 = $spacing * -0.396745 )
+evaluate($z_7 = $spacing * 0.866085 )
+evaluate ($x_8 = $spacing * -0.440573 )
+evaluate($y_8 = $spacing * -0.249698 )
+evaluate($z_8 = $spacing * -0.862291 )
+evaluate ($x_9 = $spacing * 0.830599 )
+evaluate($y_9 = $spacing * -0.421026 )
+evaluate($z_9 = $spacing * 0.364477 )
+evaluate ($x_10 = $spacing * -0.862334 )
+evaluate($y_10 = $spacing * -0.386041 )
+evaluate($z_10 = $spacing * 0.327647 )
+evaluate ($x_11 = $spacing * 0.293635 )
+evaluate($y_11 = $spacing * -0.324167 )
+evaluate($z_11 = $spacing * -0.899274 )
+evaluate ($x_12 = $spacing * 0.411924 )
+evaluate($y_12 = $spacing * -0.147812 )
+evaluate($z_12 = $spacing * 0.899150 )
+evaluate ($x_13 = $spacing * -0.934605 )
+evaluate($y_13 = $spacing * -0.085510 )
+evaluate($z_13 = $spacing * -0.345257 )
+evaluate ($x_14 = $spacing * 0.995327 )
+evaluate($y_14 = $spacing * 0.085510 )
+evaluate($z_14 = $spacing * -0.044865 )
+evaluate ($x_15 = $spacing * -0.665720 )
+evaluate($y_15 = $spacing * 0.147812 )
+evaluate($z_15 = $spacing * 0.731415 )
+evaluate ($x_16 = $spacing * -0.006423 )
+evaluate($y_16 = $spacing * 0.324167 )
+evaluate($z_16 = $spacing * -0.945978 )
+evaluate ($x_17 = $spacing * 0.721956 )
+evaluate($y_17 = $spacing * 0.386041 )
+evaluate($z_17 = $spacing * 0.574240 )
+evaluate ($x_18 = $spacing * -0.902083 )
+evaluate($y_18 = $spacing * 0.421026 )
+evaluate($z_18 = $spacing * 0.094787 )
+evaluate ($x_19 = $spacing * 0.681811 )
+evaluate($y_19 = $spacing * 0.249698 )
+evaluate($z_19 = $spacing * -0.687593 )
+evaluate ($x_20 = $spacing * 0.026503 )
+evaluate($y_20 = $spacing * 0.396745 )
+evaluate($z_20 = $spacing * 0.917546 )
+evaluate ($x_21 = $spacing * -0.609392 )
+evaluate($y_21 = $spacing * 0.479524 )
+evaluate($z_21 = $spacing * -0.631426 )
+evaluate ($x_22 = $spacing * 0.701210 )
+evaluate($y_22 = $spacing * 0.705533 )
+evaluate($z_22 = $spacing * -0.102604 )
+evaluate ($x_23 = $spacing * -0.413376 )
+evaluate($y_23 = $spacing * 0.754691 )
+evaluate($z_23 = $spacing * 0.509472 )
+evaluate ($x_24 = $spacing * 0.183116 )
+evaluate($y_24 = $spacing * 0.833155 )
+evaluate($z_24 = $spacing * -0.521844 )
+evaluate ($x_25 = $spacing * 0.239095 )
+evaluate($y_25 = $spacing * 0.905665 )
+evaluate($z_25 = $spacing * 0.350149 )
+evaluate ($x_26 = $spacing * -0.363327 )
+evaluate($y_26 = $spacing * 0.919072 )
+evaluate($z_26 = $spacing * -0.152641 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_27 b/src/haddock/modules/rigidbody/cns/trans_vector_27
new file mode 100644
index 000000000..a16c6ed0a
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_27
@@ -0,0 +1,81 @@
+evaluate ($x_1 = $spacing * 0.130082 )
+evaluate($y_1 = $spacing * -0.990069 )
+evaluate($z_1 = $spacing * -0.053305 )
+evaluate ($x_2 = $spacing * -0.396994 )
+evaluate($y_2 = $spacing * -0.831810 )
+evaluate($z_2 = $spacing * 0.387927 )
+evaluate ($x_3 = $spacing * 0.079525 )
+evaluate($y_3 = $spacing * -0.707119 )
+evaluate($z_3 = $spacing * -0.702608 )
+evaluate ($x_4 = $spacing * 0.274326 )
+evaluate($y_4 = $spacing * -0.756757 )
+evaluate($z_4 = $spacing * 0.593350 )
+evaluate ($x_5 = $spacing * -0.542926 )
+evaluate($y_5 = $spacing * -0.788371 )
+evaluate($z_5 = $spacing * -0.289314 )
+evaluate ($x_6 = $spacing * 0.686681 )
+evaluate($y_6 = $spacing * -0.675796 )
+evaluate($z_6 = $spacing * -0.267897 )
+evaluate ($x_7 = $spacing * -0.282271 )
+evaluate($y_7 = $spacing * -0.364969 )
+evaluate($z_7 = $spacing * 0.887198 )
+evaluate ($x_8 = $spacing * -0.453525 )
+evaluate($y_8 = $spacing * -0.320411 )
+evaluate($z_8 = $spacing * -0.831656 )
+evaluate ($x_9 = $spacing * 0.822339 )
+evaluate($y_9 = $spacing * -0.452629 )
+evaluate($z_9 = $spacing * 0.344797 )
+evaluate ($x_10 = $spacing * -0.872472 )
+evaluate($y_10 = $spacing * -0.366505 )
+evaluate($z_10 = $spacing * 0.323214 )
+evaluate ($x_11 = $spacing * 0.570665 )
+evaluate($y_11 = $spacing * -0.229588 )
+evaluate($z_11 = $spacing * -0.788436 )
+evaluate ($x_12 = $spacing * 0.431172 )
+evaluate($y_12 = $spacing * -0.131039 )
+evaluate($z_12 = $spacing * 0.892703 )
+evaluate ($x_13 = $spacing * -0.923628 )
+evaluate($y_13 = $spacing * -0.183977 )
+evaluate($z_13 = $spacing * -0.336249 )
+evaluate ($x_14 = $spacing * 0.976676 )
+evaluate($y_14 = $spacing * 0.000000 )
+evaluate($z_14 = $spacing * -0.214719 )
+evaluate ($x_15 = $spacing * -0.697431 )
+evaluate($y_15 = $spacing * 0.183977 )
+evaluate($z_15 = $spacing * 0.692635 )
+evaluate ($x_16 = $spacing * 0.016995 )
+evaluate($y_16 = $spacing * 0.131039 )
+evaluate($z_16 = $spacing * -0.991232 )
+evaluate ($x_17 = $spacing * 0.848732 )
+evaluate($y_17 = $spacing * 0.229588 )
+evaluate($z_17 = $spacing * 0.476385 )
+evaluate ($x_18 = $spacing * -0.927585 )
+evaluate($y_18 = $spacing * 0.366505 )
+evaluate($z_18 = $spacing * 0.072523 )
+evaluate ($x_19 = $spacing * 0.601897 )
+evaluate($y_19 = $spacing * 0.452629 )
+evaluate($z_19 = $spacing * -0.657911 )
+evaluate ($x_20 = $spacing * -0.062891 )
+evaluate($y_20 = $spacing * 0.320411 )
+evaluate($z_20 = $spacing * 0.945189 )
+evaluate ($x_21 = $spacing * -0.628354 )
+evaluate($y_21 = $spacing * 0.364969 )
+evaluate($z_21 = $spacing * -0.687000 )
+evaluate ($x_22 = $spacing * 0.735725 )
+evaluate($y_22 = $spacing * 0.675796 )
+evaluate($z_22 = $spacing * -0.044815 )
+evaluate ($x_23 = $spacing * -0.371519 )
+evaluate($y_23 = $spacing * 0.788371 )
+evaluate($z_23 = $spacing * 0.490352 )
+evaluate ($x_24 = $spacing * 0.000166 )
+evaluate($y_24 = $spacing * 0.756757 )
+evaluate($z_24 = $spacing * -0.653697 )
+evaluate ($x_25 = $spacing * 0.366882 )
+evaluate($y_25 = $spacing * 0.707119 )
+evaluate($z_25 = $spacing * 0.604467 )
+evaluate ($x_26 = $spacing * -0.523093 )
+evaluate($y_26 = $spacing * 0.831810 )
+evaluate($z_26 = $spacing * -0.185649 )
+evaluate ($x_27 = $spacing * 0.140444 )
+evaluate($y_27 = $spacing * 0.990069 )
+evaluate($z_27 = $spacing * -0.006170 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_28 b/src/haddock/modules/rigidbody/cns/trans_vector_28
new file mode 100644
index 000000000..0131a1d85
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_28
@@ -0,0 +1,84 @@
+evaluate ($x_1 = $spacing * 0.271423 )
+evaluate($y_1 = $spacing * -0.959995 )
+evaluate($z_1 = $spacing * 0.068850 )
+evaluate ($x_2 = $spacing * -0.239004 )
+evaluate($y_2 = $spacing * -0.808385 )
+evaluate($z_2 = $spacing * 0.537950 )
+evaluate ($x_3 = $spacing * -0.086378 )
+evaluate($y_3 = $spacing * -0.766909 )
+evaluate($z_3 = $spacing * -0.635917 )
+evaluate ($x_4 = $spacing * 0.393393 )
+evaluate($y_4 = $spacing * -0.609055 )
+evaluate($z_4 = $spacing * 0.688690 )
+evaluate ($x_5 = $spacing * -0.422667 )
+evaluate($y_5 = $spacing * -0.900946 )
+evaluate($z_5 = $spacing * -0.098229 )
+evaluate ($x_6 = $spacing * 0.540001 )
+evaluate($y_6 = $spacing * -0.683412 )
+evaluate($z_6 = $spacing * -0.491271 )
+evaluate ($x_7 = $spacing * -0.318372 )
+evaluate($y_7 = $spacing * -0.280370 )
+evaluate($z_7 = $spacing * 0.905556 )
+evaluate ($x_8 = $spacing * -0.322482 )
+evaluate($y_8 = $spacing * -0.232921 )
+evaluate($z_8 = $spacing * -0.917471 )
+evaluate ($x_9 = $spacing * 0.843046 )
+evaluate($y_9 = $spacing * -0.521974 )
+evaluate($z_9 = $spacing * 0.129679 )
+evaluate ($x_10 = $spacing * -0.826894 )
+evaluate($y_10 = $spacing * -0.475235 )
+evaluate($z_10 = $spacing * 0.300661 )
+evaluate ($x_11 = $spacing * 0.351831 )
+evaluate($y_11 = $spacing * -0.145224 )
+evaluate($z_11 = $spacing * -0.924730 )
+evaluate ($x_12 = $spacing * 0.245304 )
+evaluate($y_12 = $spacing * 0.033392 )
+evaluate($z_12 = $spacing * 0.968871 )
+evaluate ($x_13 = $spacing * -0.797100 )
+evaluate($y_13 = $spacing * -0.433690 )
+evaluate($z_13 = $spacing * -0.420172 )
+evaluate ($x_14 = $spacing * 0.883312 )
+evaluate($y_14 = $spacing * -0.110845 )
+evaluate($z_14 = $spacing * -0.455492 )
+evaluate ($x_15 = $spacing * -0.761191 )
+evaluate($y_15 = $spacing * 0.110845 )
+evaluate($z_15 = $spacing * 0.638984 )
+evaluate ($x_16 = $spacing * -0.079868 )
+evaluate($y_16 = $spacing * 0.433690 )
+evaluate($z_16 = $spacing * -0.897516 )
+evaluate ($x_17 = $spacing * 0.799055 )
+evaluate($y_17 = $spacing * -0.033392 )
+evaluate($z_17 = $spacing * 0.600330 )
+evaluate ($x_18 = $spacing * -0.988867 )
+evaluate($y_18 = $spacing * 0.145224 )
+evaluate($z_18 = $spacing * -0.032448 )
+evaluate ($x_19 = $spacing * 0.596584 )
+evaluate($y_19 = $spacing * 0.475235 )
+evaluate($z_19 = $spacing * -0.646714 )
+evaluate ($x_20 = $spacing * -0.205842 )
+evaluate($y_20 = $spacing * 0.521974 )
+evaluate($z_20 = $spacing * 0.827751 )
+evaluate ($x_21 = $spacing * -0.721845 )
+evaluate($y_21 = $spacing * 0.232921 )
+evaluate($z_21 = $spacing * -0.651681 )
+evaluate ($x_22 = $spacing * 0.958262 )
+evaluate($y_22 = $spacing * 0.280370 )
+evaluate($z_22 = $spacing * 0.055911 )
+evaluate ($x_23 = $spacing * -0.661658 )
+evaluate($y_23 = $spacing * 0.683412 )
+evaluate($z_23 = $spacing * 0.308476 )
+evaluate ($x_24 = $spacing * 0.072562 )
+evaluate($y_24 = $spacing * 0.900946 )
+evaluate($z_24 = $spacing * -0.427821 )
+evaluate ($x_25 = $spacing * 0.483424 )
+evaluate($y_25 = $spacing * 0.609055 )
+evaluate($z_25 = $spacing * 0.628771 )
+evaluate ($x_26 = $spacing * -0.553269 )
+evaluate($y_26 = $spacing * 0.766909 )
+evaluate($z_26 = $spacing * -0.325184 )
+evaluate ($x_27 = $spacing * 0.588515 )
+evaluate($y_27 = $spacing * 0.808385 )
+evaluate($z_27 = $spacing * -0.012794 )
+evaluate ($x_28 = $spacing * -0.041274 )
+evaluate($y_28 = $spacing * 0.959995 )
+evaluate($z_28 = $spacing * 0.276960 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_29 b/src/haddock/modules/rigidbody/cns/trans_vector_29
new file mode 100644
index 000000000..d2244b416
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_29
@@ -0,0 +1,87 @@
+evaluate ($x_1 = $spacing * 0.303229 )
+evaluate($y_1 = $spacing * -0.928833 )
+evaluate($z_1 = $spacing * 0.212886 )
+evaluate ($x_2 = $spacing * -0.313997 )
+evaluate($y_2 = $spacing * -0.941898 )
+evaluate($z_2 = $spacing * 0.119304 )
+evaluate ($x_3 = $spacing * -0.043277 )
+evaluate($y_3 = $spacing * -0.851351 )
+evaluate($z_3 = $spacing * -0.522808 )
+evaluate ($x_4 = $spacing * 0.445021 )
+evaluate($y_4 = $spacing * -0.561368 )
+evaluate($z_4 = $spacing * 0.697726 )
+evaluate ($x_5 = $spacing * -0.679240 )
+evaluate($y_5 = $spacing * -0.646116 )
+evaluate($z_5 = $spacing * -0.348092 )
+evaluate ($x_6 = $spacing * 0.598463 )
+evaluate($y_6 = $spacing * -0.741069 )
+evaluate($z_6 = $spacing * -0.304399 )
+evaluate ($x_7 = $spacing * -0.252470 )
+evaluate($y_7 = $spacing * -0.633474 )
+evaluate($z_7 = $spacing * 0.731416 )
+evaluate ($x_8 = $spacing * -0.371108 )
+evaluate($y_8 = $spacing * -0.319647 )
+evaluate($z_8 = $spacing * -0.871840 )
+evaluate ($x_9 = $spacing * 0.900525 )
+evaluate($y_9 = $spacing * -0.377019 )
+evaluate($z_9 = $spacing * 0.216590 )
+evaluate ($x_10 = $spacing * -0.796062 )
+evaluate($y_10 = $spacing * -0.510051 )
+evaluate($z_10 = $spacing * 0.325781 )
+evaluate ($x_11 = $spacing * 0.367033 )
+evaluate($y_11 = $spacing * -0.396314 )
+evaluate($z_11 = $spacing * -0.841559 )
+evaluate ($x_12 = $spacing * 0.085527 )
+evaluate($y_12 = $spacing * -0.089404 )
+evaluate($z_12 = $spacing * 0.992317 )
+evaluate ($x_13 = $spacing * -0.903881 )
+evaluate($y_13 = $spacing * -0.066304 )
+evaluate($z_13 = $spacing * -0.422613 )
+evaluate ($x_14 = $spacing * 0.884869 )
+evaluate($y_14 = $spacing * -0.158667 )
+evaluate($z_14 = $spacing * -0.437986 )
+evaluate ($x_15 = $spacing * -0.575129 )
+evaluate($y_15 = $spacing * -0.000000 )
+evaluate($z_15 = $spacing * 0.818062 )
+evaluate ($x_16 = $spacing * 0.112652 )
+evaluate($y_16 = $spacing * 0.158667 )
+evaluate($z_16 = $spacing * -0.980884 )
+evaluate ($x_17 = $spacing * 0.703593 )
+evaluate($y_17 = $spacing * 0.066304 )
+evaluate($z_17 = $spacing * 0.707503 )
+evaluate ($x_18 = $spacing * -0.962700 )
+evaluate($y_18 = $spacing * 0.089404 )
+evaluate($z_18 = $spacing * 0.255372 )
+evaluate ($x_19 = $spacing * 0.667671 )
+evaluate($y_19 = $spacing * 0.396314 )
+evaluate($z_19 = $spacing * -0.630199 )
+evaluate ($x_20 = $spacing * -0.037126 )
+evaluate($y_20 = $spacing * 0.510051 )
+evaluate($z_20 = $spacing * 0.859342 )
+evaluate ($x_21 = $spacing * -0.508592 )
+evaluate($y_21 = $spacing * 0.377019 )
+evaluate($z_21 = $spacing * -0.774074 )
+evaluate ($x_22 = $spacing * 0.945989 )
+evaluate($y_22 = $spacing * 0.319647 )
+evaluate($z_22 = $spacing * 0.054130 )
+evaluate ($x_23 = $spacing * -0.602801 )
+evaluate($y_23 = $spacing * 0.633474 )
+evaluate($z_23 = $spacing * 0.485120 )
+evaluate ($x_24 = $spacing * 0.083883 )
+evaluate($y_24 = $spacing * 0.741069 )
+evaluate($z_24 = $spacing * -0.666169 )
+evaluate ($x_25 = $spacing * 0.557439 )
+evaluate($y_25 = $spacing * 0.646116 )
+evaluate($z_25 = $spacing * 0.521341 )
+evaluate ($x_26 = $spacing * -0.807167 )
+evaluate($y_26 = $spacing * 0.561368 )
+evaluate($z_26 = $spacing * -0.182611 )
+evaluate ($x_27 = $spacing * 0.506601 )
+evaluate($y_27 = $spacing * 0.851351 )
+evaluate($z_27 = $spacing * -0.136222 )
+evaluate ($x_28 = $spacing * -0.005990 )
+evaluate($y_28 = $spacing * 0.941898 )
+evaluate($z_28 = $spacing * 0.335845 )
+evaluate ($x_29 = $spacing * -0.302951 )
+evaluate($y_29 = $spacing * 0.928833 )
+evaluate($z_29 = $spacing * -0.213282 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_3 b/src/haddock/modules/rigidbody/cns/trans_vector_3
new file mode 100644
index 000000000..440220478
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_3
@@ -0,0 +1,9 @@
+evaluate ($x_1 = $spacing * 0.721237 )
+evaluate($y_1 = $spacing * -0.691085 )
+evaluate($z_1 = $spacing * 0.047104 )
+evaluate ($x_2 = $spacing * -0.737369 )
+evaluate($y_2 = $spacing * 0.000000 )
+evaluate($z_2 = $spacing * 0.675490 )
+evaluate ($x_3 = $spacing * 0.016131 )
+evaluate($y_3 = $spacing * 0.691085 )
+evaluate($z_3 = $spacing * -0.722594 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_30 b/src/haddock/modules/rigidbody/cns/trans_vector_30
new file mode 100644
index 000000000..1994c92ee
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_30
@@ -0,0 +1,90 @@
+evaluate ($x_1 = $spacing * 0.401381 )
+evaluate($y_1 = $spacing * -0.914426 )
+evaluate($z_1 = $spacing * 0.052134 )
+evaluate ($x_2 = $spacing * -0.248643 )
+evaluate($y_2 = $spacing * -0.949613 )
+evaluate($z_2 = $spacing * 0.190817 )
+evaluate ($x_3 = $spacing * -0.066822 )
+evaluate($y_3 = $spacing * -0.898055 )
+evaluate($z_3 = $spacing * -0.434777 )
+evaluate ($x_4 = $spacing * 0.434792 )
+evaluate($y_4 = $spacing * -0.640026 )
+evaluate($z_4 = $spacing * 0.633500 )
+evaluate ($x_5 = $spacing * -0.726964 )
+evaluate($y_5 = $spacing * -0.643466 )
+evaluate($z_5 = $spacing * -0.239738 )
+evaluate ($x_6 = $spacing * 0.686416 )
+evaluate($y_6 = $spacing * -0.587029 )
+evaluate($z_6 = $spacing * -0.429220 )
+evaluate ($x_7 = $spacing * -0.182762 )
+evaluate($y_7 = $spacing * -0.632834 )
+evaluate($z_7 = $spacing * 0.752409 )
+evaluate ($x_8 = $spacing * -0.450598 )
+evaluate($y_8 = $spacing * -0.435249 )
+evaluate($z_8 = $spacing * -0.779436 )
+evaluate ($x_9 = $spacing * 0.895143 )
+evaluate($y_9 = $spacing * -0.398818 )
+evaluate($z_9 = $spacing * 0.199158 )
+evaluate ($x_10 = $spacing * -0.756520 )
+evaluate($y_10 = $spacing * -0.523698 )
+evaluate($z_10 = $spacing * 0.391686 )
+evaluate ($x_11 = $spacing * 0.225570 )
+evaluate($y_11 = $spacing * -0.483604 )
+evaluate($z_11 = $spacing * -0.845722 )
+evaluate ($x_12 = $spacing * 0.128549 )
+evaluate($y_12 = $spacing * -0.076955 )
+evaluate($z_12 = $spacing * 0.988713 )
+evaluate ($x_13 = $spacing * -0.845371 )
+evaluate($y_13 = $spacing * 0.016604 )
+evaluate($z_13 = $spacing * -0.533921 )
+evaluate ($x_14 = $spacing * 0.955181 )
+evaluate($y_14 = $spacing * 0.018603 )
+evaluate($z_14 = $spacing * -0.295438 )
+evaluate ($x_15 = $spacing * -0.565123 )
+evaluate($y_15 = $spacing * -0.080517 )
+evaluate($z_15 = $spacing * 0.821068 )
+evaluate ($x_16 = $spacing * -0.118255 )
+evaluate($y_16 = $spacing * 0.080517 )
+evaluate($z_16 = $spacing * -0.989713 )
+evaluate ($x_17 = $spacing * 0.708069 )
+evaluate($y_17 = $spacing * -0.018603 )
+evaluate($z_17 = $spacing * 0.705898 )
+evaluate ($x_18 = $spacing * -0.996710 )
+evaluate($y_18 = $spacing * -0.016604 )
+evaluate($z_18 = $spacing * 0.079329 )
+evaluate ($x_19 = $spacing * 0.573770 )
+evaluate($y_19 = $spacing * 0.076955 )
+evaluate($z_19 = $spacing * -0.815393 )
+evaluate ($x_20 = $spacing * -0.193784 )
+evaluate($y_20 = $spacing * 0.483604 )
+evaluate($z_20 = $spacing * 0.853566 )
+evaluate ($x_21 = $spacing * -0.487439 )
+evaluate($y_21 = $spacing * 0.523698 )
+evaluate($z_21 = $spacing * -0.698673 )
+evaluate ($x_22 = $spacing * 0.885025 )
+evaluate($y_22 = $spacing * 0.398818 )
+evaluate($z_22 = $spacing * 0.240155 )
+evaluate ($x_23 = $spacing * -0.761482 )
+evaluate($y_23 = $spacing * 0.435249 )
+evaluate($z_23 = $spacing * 0.480316 )
+evaluate ($x_24 = $spacing * 0.188265 )
+evaluate($y_24 = $spacing * 0.632834 )
+evaluate($z_24 = $spacing * -0.751051 )
+evaluate ($x_25 = $spacing * 0.407922 )
+evaluate($y_25 = $spacing * 0.587029 )
+evaluate($z_25 = $spacing * 0.699283 )
+evaluate ($x_26 = $spacing * -0.755035 )
+evaluate($y_26 = $spacing * 0.643466 )
+evaluate($z_26 = $spacing * -0.125992 )
+evaluate ($x_27 = $spacing * 0.679597 )
+evaluate($y_27 = $spacing * 0.640026 )
+evaluate($z_27 = $spacing * -0.358490 )
+evaluate ($x_28 = $spacing * -0.261422 )
+evaluate($y_28 = $spacing * 0.898055 )
+evaluate($z_28 = $spacing * 0.353773 )
+evaluate ($x_29 = $spacing * -0.131322 )
+evaluate($y_29 = $spacing * 0.949613 )
+evaluate($z_29 = $spacing * -0.284586 )
+evaluate ($x_30 = $spacing * 0.379552 )
+evaluate($y_30 = $spacing * 0.914426 )
+evaluate($z_30 = $spacing * 0.140586 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_31 b/src/haddock/modules/rigidbody/cns/trans_vector_31
new file mode 100644
index 000000000..4b85580d0
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_31
@@ -0,0 +1,93 @@
+evaluate ($x_1 = $spacing * 0.376501 )
+evaluate($y_1 = $spacing * -0.921111 )
+evaluate($z_1 = $spacing * -0.098998 )
+evaluate ($x_2 = $spacing * -0.194173 )
+evaluate($y_2 = $spacing * -0.933294 )
+evaluate($z_2 = $spacing * 0.302092 )
+evaluate ($x_3 = $spacing * -0.217343 )
+evaluate($y_3 = $spacing * -0.918744 )
+evaluate($z_3 = $spacing * -0.329653 )
+evaluate ($x_4 = $spacing * 0.360192 )
+evaluate($y_4 = $spacing * -0.736259 )
+evaluate($z_4 = $spacing * 0.572873 )
+evaluate ($x_5 = $spacing * -0.784427 )
+evaluate($y_5 = $spacing * -0.573071 )
+evaluate($z_5 = $spacing * -0.237201 )
+evaluate ($x_6 = $spacing * 0.750257 )
+evaluate($y_6 = $spacing * -0.509272 )
+evaluate($z_6 = $spacing * -0.421611 )
+evaluate ($x_7 = $spacing * -0.205202 )
+evaluate($y_7 = $spacing * -0.491663 )
+evaluate($z_7 = $spacing * 0.846262 )
+evaluate ($x_8 = $spacing * -0.419227 )
+evaluate($y_8 = $spacing * -0.490810 )
+evaluate($z_8 = $spacing * -0.763777 )
+evaluate ($x_9 = $spacing * 0.830785 )
+evaluate($y_9 = $spacing * -0.507667 )
+evaluate($z_9 = $spacing * 0.228190 )
+evaluate ($x_10 = $spacing * -0.708161 )
+evaluate($y_10 = $spacing * -0.590912 )
+evaluate($z_10 = $spacing * 0.386435 )
+evaluate ($x_11 = $spacing * 0.221707 )
+evaluate($y_11 = $spacing * -0.594843 )
+evaluate($z_11 = $spacing * -0.772663 )
+evaluate ($x_12 = $spacing * 0.398099 )
+evaluate($y_12 = $spacing * -0.181958 )
+evaluate($z_12 = $spacing * 0.899115 )
+evaluate ($x_13 = $spacing * -0.777060 )
+evaluate($y_13 = $spacing * 0.021117 )
+evaluate($z_13 = $spacing * -0.629072 )
+evaluate ($x_14 = $spacing * 0.982466 )
+evaluate($y_14 = $spacing * 0.044577 )
+evaluate($z_14 = $spacing * -0.181033 )
+evaluate ($x_15 = $spacing * -0.697787 )
+evaluate($y_15 = $spacing * -0.041081 )
+evaluate($z_15 = $spacing * 0.715126 )
+evaluate ($x_16 = $spacing * -0.128511 )
+evaluate($y_16 = $spacing * -0.000000 )
+evaluate($z_16 = $spacing * -0.991708 )
+evaluate ($x_17 = $spacing * 0.857018 )
+evaluate($y_17 = $spacing * 0.041081 )
+evaluate($z_17 = $spacing * 0.513647 )
+evaluate ($x_18 = $spacing * -0.996159 )
+evaluate($y_18 = $spacing * -0.044577 )
+evaluate($z_18 = $spacing * 0.075367 )
+evaluate ($x_19 = $spacing * 0.591049 )
+evaluate($y_19 = $spacing * -0.021117 )
+evaluate($z_19 = $spacing * -0.806359 )
+evaluate ($x_20 = $spacing * -0.155774 )
+evaluate($y_20 = $spacing * 0.181958 )
+evaluate($z_20 = $spacing * 0.970889 )
+evaluate ($x_21 = $spacing * -0.411329 )
+evaluate($y_21 = $spacing * 0.594843 )
+evaluate($z_21 = $spacing * -0.690630 )
+evaluate ($x_22 = $spacing * 0.783269 )
+evaluate($y_22 = $spacing * 0.590912 )
+evaluate($z_22 = $spacing * 0.193168 )
+evaluate ($x_23 = $spacing * -0.745181 )
+evaluate($y_23 = $spacing * 0.507667 )
+evaluate($z_23 = $spacing * 0.432412 )
+evaluate ($x_24 = $spacing * 0.210701 )
+evaluate($y_24 = $spacing * 0.490810 )
+evaluate($z_24 = $spacing * -0.845406 )
+evaluate ($x_25 = $spacing * 0.414128 )
+evaluate($y_25 = $spacing * 0.491663 )
+evaluate($z_25 = $spacing * 0.766006 )
+evaluate ($x_26 = $spacing * -0.832941 )
+evaluate($y_26 = $spacing * 0.509272 )
+evaluate($z_26 = $spacing * -0.216452 )
+evaluate ($x_27 = $spacing * 0.698057 )
+evaluate($y_27 = $spacing * 0.573071 )
+evaluate($z_27 = $spacing * -0.429309 )
+evaluate ($x_28 = $spacing * -0.202275 )
+evaluate($y_28 = $spacing * 0.736259 )
+evaluate($z_28 = $spacing * 0.645761 )
+evaluate ($x_29 = $spacing * 0.126139 )
+evaluate($y_29 = $spacing * 0.918744 )
+evaluate($z_29 = $spacing * -0.374163 )
+evaluate ($x_30 = $spacing * 0.264760 )
+evaluate($y_30 = $spacing * 0.933294 )
+evaluate($z_30 = $spacing * 0.242622 )
+evaluate ($x_31 = $spacing * -0.389299 )
+evaluate($y_31 = $spacing * 0.921111 )
+evaluate($z_31 = $spacing * 0.000239 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_32 b/src/haddock/modules/rigidbody/cns/trans_vector_32
new file mode 100644
index 000000000..a685eaa74
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_32
@@ -0,0 +1,96 @@
+evaluate ($x_1 = $spacing * 0.346982 )
+evaluate($y_1 = $spacing * -0.937755 )
+evaluate($z_1 = $spacing * -0.014818 )
+evaluate ($x_2 = $spacing * -0.200178 )
+evaluate($y_2 = $spacing * -0.937746 )
+evaluate($z_2 = $spacing * 0.283834 )
+evaluate ($x_3 = $spacing * 0.052674 )
+evaluate($y_3 = $spacing * -0.830957 )
+evaluate($z_3 = $spacing * -0.553838 )
+evaluate ($x_4 = $spacing * 0.338038 )
+evaluate($y_4 = $spacing * -0.708748 )
+evaluate($z_4 = $spacing * 0.619198 )
+evaluate ($x_5 = $spacing * -0.494496 )
+evaluate($y_5 = $spacing * -0.830868 )
+evaluate($z_5 = $spacing * -0.255211 )
+evaluate ($x_6 = $spacing * 0.669252 )
+evaluate($y_6 = $spacing * -0.568823 )
+evaluate($z_6 = $spacing * -0.478060 )
+evaluate ($x_7 = $spacing * -0.293660 )
+evaluate($y_7 = $spacing * -0.543045 )
+evaluate($z_7 = $spacing * 0.786680 )
+evaluate ($x_8 = $spacing * -0.432844 )
+evaluate($y_8 = $spacing * -0.428871 )
+evaluate($z_8 = $spacing * -0.792916 )
+evaluate ($x_9 = $spacing * 0.820532 )
+evaluate($y_9 = $spacing * -0.543045 )
+evaluate($z_9 = $spacing * 0.178407 )
+evaluate ($x_10 = $spacing * -0.764093 )
+evaluate($y_10 = $spacing * -0.568788 )
+evaluate($z_10 = $spacing * 0.304370 )
+evaluate ($x_11 = $spacing * 0.221296 )
+evaluate($y_11 = $spacing * -0.325566 )
+evaluate($z_11 = $spacing * -0.919258 )
+evaluate ($x_12 = $spacing * 0.163305 )
+evaluate($y_12 = $spacing * -0.162227 )
+evaluate($z_12 = $spacing * 0.973146 )
+evaluate ($x_13 = $spacing * -0.892943 )
+evaluate($y_13 = $spacing * -0.325394 )
+evaluate($z_13 = $spacing * -0.311081 )
+evaluate ($x_14 = $spacing * 0.983168 )
+evaluate($y_14 = $spacing * -0.055340 )
+evaluate($z_14 = $spacing * -0.174120 )
+evaluate ($x_15 = $spacing * -0.678196 )
+evaluate($y_15 = $spacing * -0.055389 )
+evaluate($z_15 = $spacing * 0.732790 )
+evaluate ($x_16 = $spacing * -0.163129 )
+evaluate($y_16 = $spacing * 0.162168 )
+evaluate($z_16 = $spacing * -0.973186 )
+evaluate ($x_17 = $spacing * 0.730346 )
+evaluate($y_17 = $spacing * -0.162168 )
+evaluate($z_17 = $spacing * 0.663548 )
+evaluate ($x_18 = $spacing * -0.983164 )
+evaluate($y_18 = $spacing * 0.055389 )
+evaluate($z_18 = $spacing * 0.174129 )
+evaluate ($x_19 = $spacing * 0.678192 )
+evaluate($y_19 = $spacing * 0.055340 )
+evaluate($z_19 = $spacing * -0.732798 )
+evaluate ($x_20 = $spacing * -0.221279 )
+evaluate($y_20 = $spacing * 0.325394 )
+evaluate($z_20 = $spacing * 0.919323 )
+evaluate ($x_21 = $spacing * -0.730218 )
+evaluate($y_21 = $spacing * 0.162227 )
+evaluate($z_21 = $spacing * -0.663675 )
+evaluate ($x_22 = $spacing * 0.892898 )
+evaluate($y_22 = $spacing * 0.325566 )
+evaluate($z_22 = $spacing * 0.311032 )
+evaluate ($x_23 = $spacing * -0.669265 )
+evaluate($y_23 = $spacing * 0.568788 )
+evaluate($z_23 = $spacing * 0.478085 )
+evaluate ($x_24 = $spacing * 0.293712 )
+evaluate($y_24 = $spacing * 0.543045 )
+evaluate($z_24 = $spacing * -0.786661 )
+evaluate ($x_25 = $spacing * 0.432845 )
+evaluate($y_25 = $spacing * 0.428871 )
+evaluate($z_25 = $spacing * 0.792916 )
+evaluate ($x_26 = $spacing * -0.820521 )
+evaluate($y_26 = $spacing * 0.543045 )
+evaluate($z_26 = $spacing * -0.178461 )
+evaluate ($x_27 = $spacing * 0.764066 )
+evaluate($y_27 = $spacing * 0.568823 )
+evaluate($z_27 = $spacing * -0.304373 )
+evaluate ($x_28 = $spacing * -0.052777 )
+evaluate($y_28 = $spacing * 0.830868 )
+evaluate($z_28 = $spacing * 0.553961 )
+evaluate ($x_29 = $spacing * -0.338000 )
+evaluate($y_29 = $spacing * 0.708748 )
+evaluate($z_29 = $spacing * -0.619219 )
+evaluate ($x_30 = $spacing * 0.494336 )
+evaluate($y_30 = $spacing * 0.830957 )
+evaluate($z_30 = $spacing * 0.255231 )
+evaluate ($x_31 = $spacing * -0.347004 )
+evaluate($y_31 = $spacing * 0.937746 )
+evaluate($z_31 = $spacing * 0.014867 )
+evaluate ($x_32 = $spacing * 0.200125 )
+evaluate($y_32 = $spacing * 0.937755 )
+evaluate($z_32 = $spacing * -0.283842 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_33 b/src/haddock/modules/rigidbody/cns/trans_vector_33
new file mode 100644
index 000000000..f82429c87
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_33
@@ -0,0 +1,99 @@
+evaluate ($x_1 = $spacing * 0.380780 )
+evaluate($y_1 = $spacing * -0.924063 )
+evaluate($z_1 = $spacing * 0.033372 )
+evaluate ($x_2 = $spacing * -0.201792 )
+evaluate($y_2 = $spacing * -0.941484 )
+evaluate($z_2 = $spacing * 0.269977 )
+evaluate ($x_3 = $spacing * -0.056690 )
+evaluate($y_3 = $spacing * -0.906534 )
+evaluate($z_3 = $spacing * -0.418309 )
+evaluate ($x_4 = $spacing * 0.363484 )
+evaluate($y_4 = $spacing * -0.710202 )
+evaluate($z_4 = $spacing * 0.602903 )
+evaluate ($x_5 = $spacing * -0.627331 )
+evaluate($y_5 = $spacing * -0.748186 )
+evaluate($z_5 = $spacing * -0.216038 )
+evaluate ($x_6 = $spacing * 0.631864 )
+evaluate($y_6 = $spacing * -0.642822 )
+evaluate($z_6 = $spacing * -0.433044 )
+evaluate ($x_7 = $spacing * -0.254324 )
+evaluate($y_7 = $spacing * -0.543042 )
+evaluate($z_7 = $spacing * 0.800266 )
+evaluate ($x_8 = $spacing * -0.412816 )
+evaluate($y_8 = $spacing * -0.461476 )
+evaluate($z_8 = $spacing * -0.785253 )
+evaluate ($x_9 = $spacing * 0.846053 )
+evaluate($y_9 = $spacing * -0.482882 )
+evaluate($z_9 = $spacing * 0.225875 )
+evaluate ($x_10 = $spacing * -0.724868 )
+evaluate($y_10 = $spacing * -0.582037 )
+evaluate($z_10 = $spacing * 0.368509 )
+evaluate ($x_11 = $spacing * 0.213070 )
+evaluate($y_11 = $spacing * -0.496366 )
+evaluate($z_11 = $spacing * -0.841559 )
+evaluate ($x_12 = $spacing * 0.300437 )
+evaluate($y_12 = $spacing * -0.213506 )
+evaluate($z_12 = $spacing * 0.929598 )
+evaluate ($x_13 = $spacing * -0.876045 )
+evaluate($y_13 = $spacing * -0.212524 )
+evaluate($z_13 = $spacing * -0.432872 )
+evaluate ($x_14 = $spacing * 0.931649 )
+evaluate($y_14 = $spacing * -0.132049 )
+evaluate($z_14 = $spacing * -0.338517 )
+evaluate ($x_15 = $spacing * -0.697304 )
+evaluate($y_15 = $spacing * -0.032475 )
+evaluate($z_15 = $spacing * 0.716039 )
+evaluate ($x_16 = $spacing * -0.037308 )
+evaluate($y_16 = $spacing * 0.070799 )
+evaluate($z_16 = $spacing * -0.996793 )
+evaluate ($x_17 = $spacing * 0.764646 )
+evaluate($y_17 = $spacing * 0.000002 )
+evaluate($z_17 = $spacing * 0.644450 )
+evaluate ($x_18 = $spacing * -0.988709 )
+evaluate($y_18 = $spacing * -0.070799 )
+evaluate($z_18 = $spacing * 0.132069 )
+evaluate ($x_19 = $spacing * 0.587592 )
+evaluate($y_19 = $spacing * 0.032470 )
+evaluate($z_19 = $spacing * -0.808506 )
+evaluate ($x_20 = $spacing * -0.175817 )
+evaluate($y_20 = $spacing * 0.132047 )
+evaluate($z_20 = $spacing * 0.975526 )
+evaluate ($x_21 = $spacing * -0.574997 )
+evaluate($y_21 = $spacing * 0.212521 )
+evaluate($z_21 = $spacing * -0.790072 )
+evaluate ($x_22 = $spacing * 0.967051 )
+evaluate($y_22 = $spacing * 0.213517 )
+evaluate($z_22 = $spacing * 0.138645 )
+evaluate ($x_23 = $spacing * -0.793312 )
+evaluate($y_23 = $spacing * 0.496366 )
+evaluate($z_23 = $spacing * 0.352529 )
+evaluate ($x_24 = $spacing * 0.240406 )
+evaluate($y_24 = $spacing * 0.582042 )
+evaluate($z_24 = $spacing * -0.776809 )
+evaluate ($x_25 = $spacing * 0.365914 )
+evaluate($y_25 = $spacing * 0.482874 )
+evaluate($z_25 = $spacing * 0.795575 )
+evaluate ($x_26 = $spacing * -0.843829 )
+evaluate($y_26 = $spacing * 0.461477 )
+evaluate($z_26 = $spacing * -0.273845 )
+evaluate ($x_27 = $spacing * 0.745628 )
+evaluate($y_27 = $spacing * 0.543042 )
+evaluate($z_27 = $spacing * -0.386192 )
+evaluate ($x_28 = $spacing * -0.319761 )
+evaluate($y_28 = $spacing * 0.642827 )
+evaluate($z_28 = $spacing * 0.696079 )
+evaluate ($x_29 = $spacing * -0.319167 )
+evaluate($y_29 = $spacing * 0.748188 )
+evaluate($z_29 = $spacing * -0.581677 )
+evaluate ($x_30 = $spacing * 0.655766 )
+evaluate($y_30 = $spacing * 0.710195 )
+evaluate($z_30 = $spacing * 0.256111 )
+evaluate ($x_31 = $spacing * -0.421866 )
+evaluate($y_31 = $spacing * 0.906534 )
+evaluate($z_31 = $spacing * 0.014983 )
+evaluate ($x_32 = $spacing * 0.231896 )
+evaluate($y_32 = $spacing * 0.941483 )
+evaluate($z_32 = $spacing * -0.244610 )
+evaluate ($x_33 = $spacing * 0.097376 )
+evaluate($y_33 = $spacing * 0.924064 )
+evaluate($z_33 = $spacing * 0.369628 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_34 b/src/haddock/modules/rigidbody/cns/trans_vector_34
new file mode 100644
index 000000000..ca5f072c9
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_34
@@ -0,0 +1,102 @@
+evaluate ($x_1 = $spacing * 0.490913 )
+evaluate($y_1 = $spacing * -0.871208 )
+evaluate($z_1 = $spacing * 0.001132 )
+evaluate ($x_2 = $spacing * -0.104394 )
+evaluate($y_2 = $spacing * -0.985971 )
+evaluate($z_2 = $spacing * 0.130242 )
+evaluate ($x_3 = $spacing * 0.008482 )
+evaluate($y_3 = $spacing * -0.885782 )
+evaluate($z_3 = $spacing * -0.464024 )
+evaluate ($x_4 = $spacing * 0.332888 )
+evaluate($y_4 = $spacing * -0.743926 )
+evaluate($z_4 = $spacing * 0.579448 )
+evaluate ($x_5 = $spacing * -0.597734 )
+evaluate($y_5 = $spacing * -0.775881 )
+evaluate($z_5 = $spacing * -0.201798 )
+evaluate ($x_6 = $spacing * 0.679368 )
+evaluate($y_6 = $spacing * -0.577388 )
+evaluate($z_6 = $spacing * -0.452859 )
+evaluate ($x_7 = $spacing * -0.402671 )
+evaluate($y_7 = $spacing * -0.732938 )
+evaluate($z_7 = $spacing * 0.548323 )
+evaluate ($x_8 = $spacing * -0.446710 )
+evaluate($y_8 = $spacing * -0.498734 )
+evaluate($z_8 = $spacing * -0.742775 )
+evaluate ($x_9 = $spacing * 0.851203 )
+evaluate($y_9 = $spacing * -0.438695 )
+evaluate($z_9 = $spacing * 0.288098 )
+evaluate ($x_10 = $spacing * -0.860392 )
+evaluate($y_10 = $spacing * -0.442451 )
+evaluate($z_10 = $spacing * 0.252907 )
+evaluate ($x_11 = $spacing * 0.208774 )
+evaluate($y_11 = $spacing * -0.480834 )
+evaluate($z_11 = $spacing * -0.851594 )
+evaluate ($x_12 = $spacing * -0.020634 )
+evaluate($y_12 = $spacing * -0.402402 )
+evaluate($z_12 = $spacing * 0.915231 )
+evaluate ($x_13 = $spacing * -0.924209 )
+evaluate($y_13 = $spacing * -0.215863 )
+evaluate($z_13 = $spacing * -0.315025 )
+evaluate ($x_14 = $spacing * 0.972887 )
+evaluate($y_14 = $spacing * -0.090385 )
+evaluate($z_14 = $spacing * -0.212888 )
+evaluate ($x_15 = $spacing * -0.608672 )
+evaluate($y_15 = $spacing * -0.175876 )
+evaluate($z_15 = $spacing * 0.773683 )
+evaluate ($x_16 = $spacing * -0.050121 )
+evaluate($y_16 = $spacing * 0.020671 )
+evaluate($z_16 = $spacing * -0.998529 )
+evaluate ($x_17 = $spacing * 0.587984 )
+evaluate($y_17 = $spacing * -0.171780 )
+evaluate($z_17 = $spacing * 0.790422 )
+evaluate ($x_18 = $spacing * -0.948851 )
+evaluate($y_18 = $spacing * 0.171780 )
+evaluate($z_18 = $spacing * 0.264901 )
+evaluate ($x_19 = $spacing * 0.651029 )
+evaluate($y_19 = $spacing * -0.020671 )
+evaluate($z_19 = $spacing * -0.758771 )
+evaluate ($x_20 = $spacing * 0.007502 )
+evaluate($y_20 = $spacing * 0.175876 )
+evaluate($z_20 = $spacing * 0.984384 )
+evaluate ($x_21 = $spacing * -0.638835 )
+evaluate($y_21 = $spacing * 0.090385 )
+evaluate($z_21 = $spacing * -0.764016 )
+evaluate ($x_22 = $spacing * 0.923592 )
+evaluate($y_22 = $spacing * 0.215863 )
+evaluate($z_22 = $spacing * 0.316830 )
+evaluate ($x_23 = $spacing * -0.544085 )
+evaluate($y_23 = $spacing * 0.402402 )
+evaluate($z_23 = $spacing * 0.736237 )
+evaluate ($x_24 = $spacing * 0.356371 )
+evaluate($y_24 = $spacing * 0.480834 )
+evaluate($z_24 = $spacing * -0.801123 )
+evaluate ($x_25 = $spacing * 0.525390 )
+evaluate($y_25 = $spacing * 0.442451 )
+evaluate($z_25 = $spacing * 0.726775 )
+evaluate ($x_26 = $spacing * -0.849384 )
+evaluate($y_26 = $spacing * 0.438695 )
+evaluate($z_26 = $spacing * -0.293417 )
+evaluate ($x_27 = $spacing * 0.807982 )
+evaluate($y_27 = $spacing * 0.498734 )
+evaluate($z_27 = $spacing * -0.313733 )
+evaluate ($x_28 = $spacing * -0.017379 )
+evaluate($y_28 = $spacing * 0.732938 )
+evaluate($z_28 = $spacing * 0.680074 )
+evaluate ($x_29 = $spacing * -0.259837 )
+evaluate($y_29 = $spacing * 0.577388 )
+evaluate($z_29 = $spacing * -0.774020 )
+evaluate ($x_30 = $spacing * 0.596144 )
+evaluate($y_30 = $spacing * 0.775881 )
+evaluate($z_30 = $spacing * 0.206448 )
+evaluate ($x_31 = $spacing * -0.617987 )
+evaluate($y_31 = $spacing * 0.743926 )
+evaluate($z_31 = $spacing * 0.254297 )
+evaluate ($x_32 = $spacing * 0.277417 )
+evaluate($y_32 = $spacing * 0.885782 )
+evaluate($z_32 = $spacing * -0.372062 )
+evaluate ($x_33 = $spacing * 0.002789 )
+evaluate($y_33 = $spacing * 0.985971 )
+evaluate($z_33 = $spacing * 0.166893 )
+evaluate ($x_34 = $spacing * -0.388821 )
+evaluate($y_34 = $spacing * 0.871208 )
+evaluate($z_34 = $spacing * -0.299693 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_35 b/src/haddock/modules/rigidbody/cns/trans_vector_35
new file mode 100644
index 000000000..090a966c9
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_35
@@ -0,0 +1,105 @@
+evaluate ($x_1 = $spacing * 0.404917 )
+evaluate($y_1 = $spacing * -0.913296 )
+evaluate($z_1 = $spacing * 0.043963 )
+evaluate ($x_2 = $spacing * -0.180168 )
+evaluate($y_2 = $spacing * -0.958849 )
+evaluate($z_2 = $spacing * 0.219425 )
+evaluate ($x_3 = $spacing * 0.073375 )
+evaluate($y_3 = $spacing * -0.865433 )
+evaluate($z_3 = $spacing * -0.495623 )
+evaluate ($x_4 = $spacing * 0.198720 )
+evaluate($y_4 = $spacing * -0.724709 )
+evaluate($z_4 = $spacing * 0.659778 )
+evaluate ($x_5 = $spacing * -0.464151 )
+evaluate($y_5 = $spacing * -0.844733 )
+evaluate($z_5 = $spacing * -0.266440 )
+evaluate ($x_6 = $spacing * 0.638007 )
+evaluate($y_6 = $spacing * -0.630227 )
+evaluate($z_6 = $spacing * -0.442449 )
+evaluate ($x_7 = $spacing * -0.374259 )
+evaluate($y_7 = $spacing * -0.603026 )
+evaluate($z_7 = $spacing * 0.704479 )
+evaluate ($x_8 = $spacing * -0.372957 )
+evaluate($y_8 = $spacing * -0.471982 )
+evaluate($z_8 = $spacing * -0.798834 )
+evaluate ($x_9 = $spacing * 0.724008 )
+evaluate($y_9 = $spacing * -0.549988 )
+evaluate($z_9 = $spacing * 0.416323 )
+evaluate ($x_10 = $spacing * -0.778264 )
+evaluate($y_10 = $spacing * -0.580396 )
+evaluate($z_10 = $spacing * 0.239680 )
+evaluate ($x_11 = $spacing * 0.245584 )
+evaluate($y_11 = $spacing * -0.393767 )
+evaluate($z_11 = $spacing * -0.885797 )
+evaluate ($x_12 = $spacing * 0.408965 )
+evaluate($y_12 = $spacing * -0.208767 )
+evaluate($z_12 = $spacing * 0.888349 )
+evaluate ($x_13 = $spacing * -0.834919 )
+evaluate($y_13 = $spacing * -0.404862 )
+evaluate($z_13 = $spacing * -0.372822 )
+evaluate ($x_14 = $spacing * 0.953069 )
+evaluate($y_14 = $spacing * -0.298881 )
+evaluate($z_14 = $spacing * -0.048273 )
+evaluate ($x_15 = $spacing * -0.727161 )
+evaluate($y_15 = $spacing * -0.112176 )
+evaluate($z_15 = $spacing * 0.677240 )
+evaluate ($x_16 = $spacing * -0.246458 )
+evaluate($y_16 = $spacing * 0.090753 )
+evaluate($z_16 = $spacing * -0.964895 )
+evaluate ($x_17 = $spacing * 0.837190 )
+evaluate($y_17 = $spacing * 0.057837 )
+evaluate($z_17 = $spacing * 0.543845 )
+evaluate ($x_18 = $spacing * -0.999146 )
+evaluate($y_18 = $spacing * -0.000002 )
+evaluate($z_18 = $spacing * 0.041309 )
+evaluate ($x_19 = $spacing * 0.789434 )
+evaluate($y_19 = $spacing * -0.057842 )
+evaluate($z_19 = $spacing * -0.611105 )
+evaluate ($x_20 = $spacing * -0.165966 )
+evaluate($y_20 = $spacing * -0.090763 )
+evaluate($z_20 = $spacing * 0.981946 )
+evaluate ($x_21 = $spacing * -0.780608 )
+evaluate($y_21 = $spacing * 0.112149 )
+evaluate($z_21 = $spacing * -0.614877 )
+evaluate ($x_22 = $spacing * 0.953799 )
+evaluate($y_22 = $spacing * 0.298883 )
+evaluate($z_22 = $spacing * -0.030594 )
+evaluate ($x_23 = $spacing * -0.801277 )
+evaluate($y_23 = $spacing * 0.404890 )
+evaluate($z_23 = $spacing * 0.440477 )
+evaluate ($x_24 = $spacing * 0.334213 )
+evaluate($y_24 = $spacing * 0.208753 )
+evaluate($z_24 = $spacing * -0.919089 )
+evaluate ($x_25 = $spacing * 0.317885 )
+evaluate($y_25 = $spacing * 0.393778 )
+evaluate($z_25 = $spacing * 0.862490 )
+evaluate ($x_26 = $spacing * -0.795397 )
+evaluate($y_26 = $spacing * 0.580399 )
+evaluate($z_26 = $spacing * -0.174589 )
+evaluate ($x_27 = $spacing * 0.687174 )
+evaluate($y_27 = $spacing * 0.549985 )
+evaluate($z_27 = $spacing * -0.474667 )
+evaluate ($x_28 = $spacing * -0.305733 )
+evaluate($y_28 = $spacing * 0.471988 )
+evaluate($z_28 = $spacing * 0.826895 )
+evaluate ($x_29 = $spacing * -0.431124 )
+evaluate($y_29 = $spacing * 0.603046 )
+evaluate($z_29 = $spacing * -0.671168 )
+evaluate ($x_30 = $spacing * 0.672352 )
+evaluate($y_30 = $spacing * 0.630233 )
+evaluate($z_30 = $spacing * 0.388264 )
+evaluate ($x_31 = $spacing * -0.440588 )
+evaluate($y_31 = $spacing * 0.844719 )
+evaluate($z_31 = $spacing * 0.303860 )
+evaluate ($x_32 = $spacing * 0.143543 )
+evaluate($y_32 = $spacing * 0.724717 )
+evaluate($z_32 = $spacing * -0.673929 )
+evaluate ($x_33 = $spacing * 0.114057 )
+evaluate($y_33 = $spacing * 0.865428 )
+evaluate($z_33 = $spacing * 0.487879 )
+evaluate ($x_34 = $spacing * -0.197669 )
+evaluate($y_34 = $spacing * 0.958845 )
+evaluate($z_34 = $spacing * -0.203820 )
+evaluate ($x_35 = $spacing * 0.399908 )
+evaluate($y_35 = $spacing * 0.913295 )
+evaluate($z_35 = $spacing * -0.077243 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_36 b/src/haddock/modules/rigidbody/cns/trans_vector_36
new file mode 100644
index 000000000..1054615c4
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_36
@@ -0,0 +1,108 @@
+evaluate ($x_1 = $spacing * 0.418255 )
+evaluate($y_1 = $spacing * -0.908294 )
+evaluate($z_1 = $spacing * -0.008031 )
+evaluate ($x_2 = $spacing * -0.121863 )
+evaluate($y_2 = $spacing * -0.955072 )
+evaluate($z_2 = $spacing * 0.270160 )
+evaluate ($x_3 = $spacing * -0.031870 )
+evaluate($y_3 = $spacing * -0.916547 )
+evaluate($z_3 = $spacing * -0.398655 )
+evaluate ($x_4 = $spacing * 0.363410 )
+evaluate($y_4 = $spacing * -0.735199 )
+evaluate($z_4 = $spacing * 0.572202 )
+evaluate ($x_5 = $spacing * -0.557815 )
+evaluate($y_5 = $spacing * -0.824260 )
+evaluate($z_5 = $spacing * -0.097148 )
+evaluate ($x_6 = $spacing * 0.656916 )
+evaluate($y_6 = $spacing * -0.617250 )
+evaluate($z_6 = $spacing * -0.432970 )
+evaluate ($x_7 = $spacing * -0.434830 )
+evaluate($y_7 = $spacing * -0.643492 )
+evaluate($z_7 = $spacing * 0.629953 )
+evaluate ($x_8 = $spacing * -0.412750 )
+evaluate($y_8 = $spacing * -0.549556 )
+evaluate($z_8 = $spacing * -0.726379 )
+evaluate ($x_9 = $spacing * 0.836536 )
+evaluate($y_9 = $spacing * -0.503901 )
+evaluate($z_9 = $spacing * 0.215153 )
+evaluate ($x_10 = $spacing * -0.854637 )
+evaluate($y_10 = $spacing * -0.436224 )
+evaluate($z_10 = $spacing * 0.281610 )
+evaluate ($x_11 = $spacing * 0.193234 )
+evaluate($y_11 = $spacing * -0.542901 )
+evaluate($z_11 = $spacing * -0.817263 )
+evaluate ($x_12 = $spacing * 0.059247 )
+evaluate($y_12 = $spacing * -0.397427 )
+evaluate($z_12 = $spacing * 0.915719 )
+evaluate ($x_13 = $spacing * -0.850303 )
+evaluate($y_13 = $spacing * -0.383247 )
+evaluate($z_13 = $spacing * -0.360704 )
+evaluate ($x_14 = $spacing * 0.953626 )
+evaluate($y_14 = $spacing * -0.112688 )
+evaluate($z_14 = $spacing * -0.279104 )
+evaluate ($x_15 = $spacing * -0.460250 )
+evaluate($y_15 = $spacing * -0.093207 )
+evaluate($z_15 = $spacing * 0.882883 )
+evaluate ($x_16 = $spacing * -0.102782 )
+evaluate($y_16 = $spacing * -0.047964 )
+evaluate($z_16 = $spacing * -0.993547 )
+evaluate ($x_17 = $spacing * 0.632714 )
+evaluate($y_17 = $spacing * -0.199778 )
+evaluate($z_17 = $spacing * 0.748172 )
+evaluate ($x_18 = $spacing * -0.990342 )
+evaluate($y_18 = $spacing * 0.100985 )
+evaluate($z_18 = $spacing * -0.094996 )
+evaluate ($x_19 = $spacing * 0.602788 )
+evaluate($y_19 = $spacing * -0.100985 )
+evaluate($z_19 = $spacing * -0.791485 )
+evaluate ($x_20 = $spacing * 0.119544 )
+evaluate($y_20 = $spacing * 0.199778 )
+evaluate($z_20 = $spacing * 0.972521 )
+evaluate ($x_21 = $spacing * -0.659531 )
+evaluate($y_21 = $spacing * 0.047964 )
+evaluate($z_21 = $spacing * -0.750146 )
+evaluate ($x_22 = $spacing * 0.960640 )
+evaluate($y_22 = $spacing * 0.093207 )
+evaluate($z_22 = $spacing * 0.261694 )
+evaluate ($x_23 = $spacing * -0.852468 )
+evaluate($y_23 = $spacing * 0.112688 )
+evaluate($z_23 = $spacing * 0.510490 )
+evaluate ($x_24 = $spacing * 0.312643 )
+evaluate($y_24 = $spacing * 0.383247 )
+evaluate($z_24 = $spacing * -0.869124 )
+evaluate ($x_25 = $spacing * 0.631964 )
+evaluate($y_25 = $spacing * 0.397427 )
+evaluate($z_25 = $spacing * 0.665337 )
+evaluate ($x_26 = $spacing * -0.731146 )
+evaluate($y_26 = $spacing * 0.542901 )
+evaluate($z_26 = $spacing * -0.413140 )
+evaluate ($x_27 = $spacing * 0.787086 )
+evaluate($y_27 = $spacing * 0.436224 )
+evaluate($z_27 = $spacing * -0.436124 )
+evaluate ($x_28 = $spacing * -0.410138 )
+evaluate($y_28 = $spacing * 0.503901 )
+evaluate($z_28 = $spacing * 0.760178 )
+evaluate ($x_29 = $spacing * -0.252919 )
+evaluate($y_29 = $spacing * 0.549556 )
+evaluate($z_29 = $spacing * -0.796254 )
+evaluate ($x_30 = $spacing * 0.757711 )
+evaluate($y_30 = $spacing * 0.643492 )
+evaluate($z_30 = $spacing * 0.108594 )
+evaluate ($x_31 = $spacing * -0.763926 )
+evaluate($y_31 = $spacing * 0.617250 )
+evaluate($z_31 = $spacing * 0.188198 )
+evaluate ($x_32 = $spacing * 0.307488 )
+evaluate($y_32 = $spacing * 0.824260 )
+evaluate($z_32 = $spacing * -0.475443 )
+evaluate ($x_33 = $spacing * 0.173250 )
+evaluate($y_33 = $spacing * 0.735199 )
+evaluate($z_33 = $spacing * 0.655337 )
+evaluate ($x_34 = $spacing * -0.270996 )
+evaluate($y_34 = $spacing * 0.916547 )
+evaluate($z_34 = $spacing * -0.294113 )
+evaluate ($x_35 = $spacing * 0.281069 )
+evaluate($y_35 = $spacing * 0.955072 )
+evaluate($z_35 = $spacing * 0.094004 )
+evaluate ($x_36 = $spacing * -0.289924 )
+evaluate($y_36 = $spacing * 0.908294 )
+evaluate($z_36 = $spacing * 0.301573 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_37 b/src/haddock/modules/rigidbody/cns/trans_vector_37
new file mode 100644
index 000000000..0c746b09e
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_37
@@ -0,0 +1,111 @@
+evaluate ($x_1 = $spacing * 0.441877 )
+evaluate($y_1 = $spacing * -0.895694 )
+evaluate($z_1 = $spacing * -0.049763 )
+evaluate ($x_2 = $spacing * -0.093268 )
+evaluate($y_2 = $spacing * -0.985893 )
+evaluate($z_2 = $spacing * 0.138979 )
+evaluate ($x_3 = $spacing * 0.032226 )
+evaluate($y_3 = $spacing * -0.858275 )
+evaluate($z_3 = $spacing * -0.512177 )
+evaluate ($x_4 = $spacing * 0.361917 )
+evaluate($y_4 = $spacing * -0.733371 )
+evaluate($z_4 = $spacing * 0.575486 )
+evaluate ($x_5 = $spacing * -0.516443 )
+evaluate($y_5 = $spacing * -0.819463 )
+evaluate($z_5 = $spacing * -0.248529 )
+evaluate ($x_6 = $spacing * 0.604267 )
+evaluate($y_6 = $spacing * -0.598121 )
+evaluate($z_6 = $spacing * -0.526415 )
+evaluate ($x_7 = $spacing * -0.217068 )
+evaluate($y_7 = $spacing * -0.721544 )
+evaluate($z_7 = $spacing * 0.657462 )
+evaluate ($x_8 = $spacing * -0.447417 )
+evaluate($y_8 = $spacing * -0.513280 )
+evaluate($z_8 = $spacing * -0.732368 )
+evaluate ($x_9 = $spacing * 0.800446 )
+evaluate($y_9 = $spacing * -0.548660 )
+evaluate($z_9 = $spacing * 0.241369 )
+evaluate ($x_10 = $spacing * -0.679494 )
+evaluate($y_10 = $spacing * -0.680027 )
+evaluate($z_10 = $spacing * 0.275412 )
+evaluate ($x_11 = $spacing * 0.188556 )
+evaluate($y_11 = $spacing * -0.397866 )
+evaluate($z_11 = $spacing * -0.897858 )
+evaluate ($x_12 = $spacing * 0.088841 )
+evaluate($y_12 = $spacing * -0.295100 )
+evaluate($z_12 = $spacing * 0.951327 )
+evaluate ($x_13 = $spacing * -0.883653 )
+evaluate($y_13 = $spacing * -0.329168 )
+evaluate($z_13 = $spacing * -0.332875 )
+evaluate ($x_14 = $spacing * 0.946653 )
+evaluate($y_14 = $spacing * -0.224185 )
+evaluate($z_14 = $spacing * -0.231493 )
+evaluate ($x_15 = $spacing * -0.584935 )
+evaluate($y_15 = $spacing * -0.275756 )
+evaluate($z_15 = $spacing * 0.762765 )
+evaluate ($x_16 = $spacing * -0.306763 )
+evaluate($y_16 = $spacing * -0.027586 )
+evaluate($z_16 = $spacing * -0.951386 )
+evaluate ($x_17 = $spacing * 0.630993 )
+evaluate($y_17 = $spacing * -0.172092 )
+evaluate($z_17 = $spacing * 0.756460 )
+evaluate ($x_18 = $spacing * -0.953276 )
+evaluate($y_18 = $spacing * -0.178557 )
+evaluate($z_18 = $spacing * 0.243686 )
+evaluate ($x_19 = $spacing * 0.708832 )
+evaluate($y_19 = $spacing * -0.000004 )
+evaluate($z_19 = $spacing * -0.705377 )
+evaluate ($x_20 = $spacing * -0.248332 )
+evaluate($y_20 = $spacing * 0.178556 )
+evaluate($z_20 = $spacing * 0.952076 )
+evaluate ($x_21 = $spacing * -0.753372 )
+evaluate($y_21 = $spacing * 0.172094 )
+evaluate($z_21 = $spacing * -0.634677 )
+evaluate ($x_22 = $spacing * 0.949877 )
+evaluate($y_22 = $spacing * 0.027594 )
+evaluate($z_22 = $spacing * 0.311405 )
+evaluate ($x_23 = $spacing * -0.765610 )
+evaluate($y_23 = $spacing * 0.275755 )
+evaluate($z_23 = $spacing * 0.581206 )
+evaluate ($x_24 = $spacing * 0.236098 )
+evaluate($y_24 = $spacing * 0.224185 )
+evaluate($z_24 = $spacing * -0.945515 )
+evaluate ($x_25 = $spacing * 0.328560 )
+evaluate($y_25 = $spacing * 0.329165 )
+evaluate($z_25 = $spacing * 0.885268 )
+evaluate ($x_26 = $spacing * -0.950881 )
+evaluate($y_26 = $spacing * 0.295103 )
+evaluate($z_26 = $spacing * -0.093481 )
+evaluate ($x_27 = $spacing * 0.898767 )
+evaluate($y_27 = $spacing * 0.397867 )
+evaluate($z_27 = $spacing * -0.184173 )
+evaluate ($x_28 = $spacing * -0.278722 )
+evaluate($y_28 = $spacing * 0.680028 )
+evaluate($z_28 = $spacing * 0.678142 )
+evaluate ($x_29 = $spacing * -0.237460 )
+evaluate($y_29 = $spacing * 0.548653 )
+evaluate($z_29 = $spacing * -0.801619 )
+evaluate ($x_30 = $spacing * 0.730181 )
+evaluate($y_30 = $spacing * 0.513274 )
+evaluate($z_30 = $spacing * 0.450983 )
+evaluate ($x_31 = $spacing * -0.658513 )
+evaluate($y_31 = $spacing * 0.721544 )
+evaluate($z_31 = $spacing * 0.213856 )
+evaluate ($x_32 = $spacing * 0.529356 )
+evaluate($y_32 = $spacing * 0.598127 )
+evaluate($z_32 = $spacing * -0.601687 )
+evaluate ($x_33 = $spacing * 0.246001 )
+evaluate($y_33 = $spacing * 0.819465 )
+evaluate($z_33 = $spacing * 0.517650 )
+evaluate ($x_34 = $spacing * -0.573717 )
+evaluate($y_34 = $spacing * 0.733369 )
+evaluate($z_34 = $spacing * -0.364717 )
+evaluate ($x_35 = $spacing * 0.512328 )
+evaluate($y_35 = $spacing * 0.858275 )
+evaluate($z_35 = $spacing * -0.029732 )
+evaluate ($x_36 = $spacing * -0.139431 )
+evaluate($y_36 = $spacing * 0.985893 )
+evaluate($z_36 = $spacing * 0.092591 )
+evaluate ($x_37 = $spacing * 0.051924 )
+evaluate($y_37 = $spacing * 0.895695 )
+evaluate($z_37 = $spacing * -0.441627 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_38 b/src/haddock/modules/rigidbody/cns/trans_vector_38
new file mode 100644
index 000000000..79139986c
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_38
@@ -0,0 +1,114 @@
+evaluate ($x_1 = $spacing * 0.327993 )
+evaluate($y_1 = $spacing * -0.938963 )
+evaluate($z_1 = $spacing * 0.103775 )
+evaluate ($x_2 = $spacing * -0.240019 )
+evaluate($y_2 = $spacing * -0.954811 )
+evaluate($z_2 = $spacing * 0.175291 )
+evaluate ($x_3 = $spacing * -0.014305 )
+evaluate($y_3 = $spacing * -0.916111 )
+evaluate($z_3 = $spacing * -0.400670 )
+evaluate ($x_4 = $spacing * 0.424742 )
+evaluate($y_4 = $spacing * -0.672475 )
+evaluate($z_4 = $spacing * 0.606112 )
+evaluate ($x_5 = $spacing * -0.623961 )
+evaluate($y_5 = $spacing * -0.754130 )
+evaluate($z_5 = $spacing * -0.204844 )
+evaluate ($x_6 = $spacing * 0.563442 )
+evaluate($y_6 = $spacing * -0.721423 )
+evaluate($z_6 = $spacing * -0.402593 )
+evaluate ($x_7 = $spacing * -0.159254 )
+evaluate($y_7 = $spacing * -0.707936 )
+evaluate($z_7 = $spacing * 0.688088 )
+evaluate ($x_8 = $spacing * -0.379861 )
+evaluate($y_8 = $spacing * -0.580636 )
+evaluate($z_8 = $spacing * -0.720116 )
+evaluate ($x_9 = $spacing * 0.809164 )
+evaluate($y_9 = $spacing * -0.561474 )
+evaluate($z_9 = $spacing * 0.173205 )
+evaluate ($x_10 = $spacing * -0.684516 )
+evaluate($y_10 = $spacing * -0.592770 )
+evaluate($z_10 = $spacing * 0.424337 )
+evaluate ($x_11 = $spacing * 0.165478 )
+evaluate($y_11 = $spacing * -0.496020 )
+evaluate($z_11 = $spacing * -0.852397 )
+evaluate ($x_12 = $spacing * 0.169805 )
+evaluate($y_12 = $spacing * -0.285906 )
+evaluate($z_12 = $spacing * 0.943093 )
+evaluate ($x_13 = $spacing * -0.789150 )
+evaluate($y_13 = $spacing * -0.235939 )
+evaluate($z_13 = $spacing * -0.567076 )
+evaluate ($x_14 = $spacing * 0.940691 )
+evaluate($y_14 = $spacing * -0.231602 )
+evaluate($z_14 = $spacing * -0.247913 )
+evaluate ($x_15 = $spacing * -0.492623 )
+evaluate($y_15 = $spacing * -0.210147 )
+evaluate($z_15 = $spacing * 0.844488 )
+evaluate ($x_16 = $spacing * -0.233997 )
+evaluate($y_16 = $spacing * -0.043632 )
+evaluate($z_16 = $spacing * -0.971258 )
+evaluate ($x_17 = $spacing * 0.775396 )
+evaluate($y_17 = $spacing * -0.161169 )
+evaluate($z_17 = $spacing * 0.610562 )
+evaluate ($x_18 = $spacing * -0.953249 )
+evaluate($y_18 = $spacing * -0.302012 )
+evaluate($z_18 = $spacing * 0.010261 )
+evaluate ($x_19 = $spacing * 0.629585 )
+evaluate($y_19 = $spacing * -0.218522 )
+evaluate($z_19 = $spacing * -0.745567 )
+evaluate ($x_20 = $spacing * -0.129199 )
+evaluate($y_20 = $spacing * 0.218522 )
+evaluate($z_20 = $spacing * 0.967241 )
+evaluate ($x_21 = $spacing * -0.632874 )
+evaluate($y_21 = $spacing * 0.302012 )
+evaluate($z_21 = $spacing * -0.712923 )
+evaluate ($x_22 = $spacing * 0.973193 )
+evaluate($y_22 = $spacing * 0.161169 )
+evaluate($z_22 = $spacing * 0.164073 )
+evaluate ($x_23 = $spacing * -0.876586 )
+evaluate($y_23 = $spacing * 0.043632 )
+evaluate($z_23 = $spacing * 0.479263 )
+evaluate ($x_24 = $spacing * 0.294489 )
+evaluate($y_24 = $spacing * 0.210147 )
+evaluate($z_24 = $spacing * -0.932263 )
+evaluate ($x_25 = $spacing * 0.448419 )
+evaluate($y_25 = $spacing * 0.231602 )
+evaluate($z_25 = $spacing * 0.863297 )
+evaluate ($x_26 = $spacing * -0.950226 )
+evaluate($y_26 = $spacing * 0.235939 )
+evaluate($z_26 = $spacing * -0.203478 )
+evaluate ($x_27 = $spacing * 0.812596 )
+evaluate($y_27 = $spacing * 0.285906 )
+evaluate($z_27 = $spacing * -0.507883 )
+evaluate ($x_28 = $spacing * -0.520150 )
+evaluate($y_28 = $spacing * 0.496020 )
+evaluate($z_28 = $spacing * 0.695275 )
+evaluate ($x_29 = $spacing * -0.145629 )
+evaluate($y_29 = $spacing * 0.592770 )
+evaluate($z_29 = $spacing * -0.792096 )
+evaluate ($x_30 = $spacing * 0.671951 )
+evaluate($y_30 = $spacing * 0.561474 )
+evaluate($z_30 = $spacing * 0.482938 )
+evaluate ($x_31 = $spacing * -0.788581 )
+evaluate($y_31 = $spacing * 0.580636 )
+evaluate($z_31 = $spacing * 0.202489 )
+evaluate ($x_32 = $spacing * 0.402635 )
+evaluate($y_32 = $spacing * 0.707936 )
+evaluate($z_32 = $spacing * -0.580268 )
+evaluate ($x_33 = $spacing * 0.080386 )
+evaluate($y_33 = $spacing * 0.721423 )
+evaluate($z_33 = $spacing * 0.687813 )
+evaluate ($x_34 = $spacing * -0.570949 )
+evaluate($y_34 = $spacing * 0.754130 )
+evaluate($z_34 = $spacing * -0.324509 )
+evaluate ($x_35 = $spacing * 0.734298 )
+evaluate($y_35 = $spacing * 0.672475 )
+evaluate($z_35 = $spacing * -0.092650 )
+evaluate ($x_36 = $spacing * -0.306369 )
+evaluate($y_36 = $spacing * 0.916111 )
+evaluate($z_36 = $spacing * 0.258609 )
+evaluate ($x_37 = $spacing * -0.031435 )
+evaluate($y_37 = $spacing * 0.954811 )
+evaluate($z_37 = $spacing * -0.295547 )
+evaluate ($x_38 = $spacing * 0.297235 )
+evaluate($y_38 = $spacing * 0.938963 )
+evaluate($z_38 = $spacing * 0.173205 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_39 b/src/haddock/modules/rigidbody/cns/trans_vector_39
new file mode 100644
index 000000000..057b3b72c
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_39
@@ -0,0 +1,117 @@
+evaluate ($x_1 = $spacing * 0.308403 )
+evaluate($y_1 = $spacing * -0.949536 )
+evaluate($z_1 = $spacing * -0.057183 )
+evaluate ($x_2 = $spacing * -0.224421 )
+evaluate($y_2 = $spacing * -0.955680 )
+evaluate($z_2 = $spacing * 0.190552 )
+evaluate ($x_3 = $spacing * -0.074797 )
+evaluate($y_3 = $spacing * -0.890135 )
+evaluate($z_3 = $spacing * -0.449516 )
+evaluate ($x_4 = $spacing * 0.241216 )
+evaluate($y_4 = $spacing * -0.820979 )
+evaluate($z_4 = $spacing * 0.517502 )
+evaluate ($x_5 = $spacing * -0.621343 )
+evaluate($y_5 = $spacing * -0.760894 )
+evaluate($z_5 = $spacing * -0.187012 )
+evaluate ($x_6 = $spacing * 0.616435 )
+evaluate($y_6 = $spacing * -0.667418 )
+evaluate($z_6 = $spacing * -0.417806 )
+evaluate ($x_7 = $spacing * -0.176700 )
+evaluate($y_7 = $spacing * -0.567379 )
+evaluate($z_7 = $spacing * 0.804275 )
+evaluate ($x_8 = $spacing * -0.420737 )
+evaluate($y_8 = $spacing * -0.539101 )
+evaluate($z_8 = $spacing * -0.729624 )
+evaluate ($x_9 = $spacing * 0.722675 )
+evaluate($y_9 = $spacing * -0.650583 )
+evaluate($z_9 = $spacing * 0.233416 )
+evaluate ($x_10 = $spacing * -0.630773 )
+evaluate($y_10 = $spacing * -0.646991 )
+evaluate($z_10 = $spacing * 0.428402 )
+evaluate ($x_11 = $spacing * 0.207436 )
+evaluate($y_11 = $spacing * -0.525644 )
+evaluate($z_11 = $spacing * -0.825027 )
+evaluate ($x_12 = $spacing * 0.405805 )
+evaluate($y_12 = $spacing * -0.379239 )
+evaluate($z_12 = $spacing * 0.831565 )
+evaluate ($x_13 = $spacing * -0.847460 )
+evaluate($y_13 = $spacing * -0.279462 )
+evaluate($z_13 = $spacing * -0.451345 )
+evaluate ($x_14 = $spacing * 0.961323 )
+evaluate($y_14 = $spacing * -0.250669 )
+evaluate($z_14 = $spacing * -0.114116 )
+evaluate ($x_15 = $spacing * -0.607487 )
+evaluate($y_15 = $spacing * -0.183910 )
+evaluate($z_15 = $spacing * 0.772746 )
+evaluate ($x_16 = $spacing * -0.215760 )
+evaluate($y_16 = $spacing * -0.083724 )
+evaluate($z_16 = $spacing * -0.972850 )
+evaluate ($x_17 = $spacing * 0.850790 )
+evaluate($y_17 = $spacing * -0.170053 )
+evaluate($z_17 = $spacing * 0.497231 )
+evaluate ($x_18 = $spacing * -0.946000 )
+evaluate($y_18 = $spacing * -0.302091 )
+evaluate($z_18 = $spacing * 0.117578 )
+evaluate ($x_19 = $spacing * 0.715361 )
+evaluate($y_19 = $spacing * -0.172985 )
+evaluate($z_19 = $spacing * -0.677004 )
+evaluate ($x_20 = $spacing * -0.046191 )
+evaluate($y_20 = $spacing * -0.000002 )
+evaluate($z_20 = $spacing * 0.998933 )
+evaluate ($x_21 = $spacing * -0.649844 )
+evaluate($y_21 = $spacing * 0.172988 )
+evaluate($z_21 = $spacing * -0.740120 )
+evaluate ($x_22 = $spacing * 0.931122 )
+evaluate($y_22 = $spacing * 0.302062 )
+evaluate($z_22 = $spacing * 0.204377 )
+evaluate ($x_23 = $spacing * -0.893021 )
+evaluate($y_23 = $spacing * 0.170039 )
+evaluate($z_23 = $spacing * 0.416655 )
+evaluate ($x_24 = $spacing * 0.304621 )
+evaluate($y_24 = $spacing * 0.083714 )
+evaluate($z_24 = $spacing * -0.948788 )
+evaluate ($x_25 = $spacing * 0.533553 )
+evaluate($y_25 = $spacing * 0.183997 )
+evaluate($z_25 = $spacing * 0.825510 )
+evaluate ($x_26 = $spacing * -0.946683 )
+evaluate($y_26 = $spacing * 0.250662 )
+evaluate($z_26 = $spacing * -0.202385 )
+evaluate ($x_27 = $spacing * 0.885491 )
+evaluate($y_27 = $spacing * 0.279477 )
+evaluate($z_27 = $spacing * -0.371212 )
+evaluate ($x_28 = $spacing * -0.480870 )
+evaluate($y_28 = $spacing * 0.379166 )
+evaluate($z_28 = $spacing * 0.790567 )
+evaluate ($x_29 = $spacing * -0.130413 )
+evaluate($y_29 = $spacing * 0.525642 )
+evaluate($z_29 = $spacing * -0.840650 )
+evaluate ($x_30 = $spacing * 0.588531 )
+evaluate($y_30 = $spacing * 0.646961 )
+evaluate($z_30 = $spacing * 0.484843 )
+evaluate ($x_31 = $spacing * -0.741094 )
+evaluate($y_31 = $spacing * 0.650625 )
+evaluate($z_31 = $spacing * 0.165732 )
+evaluate ($x_32 = $spacing * 0.486281 )
+evaluate($y_32 = $spacing * 0.539111 )
+evaluate($z_32 = $spacing * -0.687670 )
+evaluate ($x_33 = $spacing * 0.101812 )
+evaluate($y_33 = $spacing * 0.567355 )
+evaluate($z_33 = $spacing * 0.817155 )
+evaluate ($x_34 = $spacing * -0.575261 )
+evaluate($y_34 = $spacing * 0.667402 )
+evaluate($z_34 = $spacing * -0.472915 )
+evaluate ($x_35 = $spacing * 0.635951 )
+evaluate($y_35 = $spacing * 0.760886 )
+evaluate($z_35 = $spacing * -0.128915 )
+evaluate ($x_36 = $spacing * -0.287956 )
+evaluate($y_36 = $spacing * 0.821025 )
+evaluate($z_36 = $spacing * 0.492950 )
+evaluate ($x_37 = $spacing * 0.115982 )
+evaluate($y_37 = $spacing * 0.890131 )
+evaluate($z_37 = $spacing * -0.440699 )
+evaluate ($x_38 = $spacing * 0.205824 )
+evaluate($y_38 = $spacing * 0.955692 )
+evaluate($z_38 = $spacing * 0.210451 )
+evaluate ($x_39 = $spacing * -0.301813 )
+evaluate($y_39 = $spacing * 0.949540 )
+evaluate($z_39 = $spacing * -0.085341 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_4 b/src/haddock/modules/rigidbody/cns/trans_vector_4
new file mode 100644
index 000000000..4a36d6090
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_4
@@ -0,0 +1,12 @@
+evaluate ($x_1 = $spacing * 0.630514 )
+evaluate($y_1 = $spacing * -0.775711 )
+evaluate($z_1 = $spacing * 0.026929 )
+evaluate ($x_2 = $spacing * -0.860987 )
+evaluate($y_2 = $spacing * -0.254834 )
+evaluate($z_2 = $spacing * 0.440184 )
+evaluate ($x_3 = $spacing * -0.174528 )
+evaluate($y_3 = $spacing * 0.254834 )
+evaluate($z_3 = $spacing * -0.951104 )
+evaluate ($x_4 = $spacing * 0.405000 )
+evaluate($y_4 = $spacing * 0.775711 )
+evaluate($z_4 = $spacing * 0.483991 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_40 b/src/haddock/modules/rigidbody/cns/trans_vector_40
new file mode 100644
index 000000000..adf635ac4
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_40
@@ -0,0 +1,120 @@
+evaluate ($x_1 = $spacing * 0.276916 )
+evaluate($y_1 = $spacing * -0.953943 )
+evaluate($z_1 = $spacing * -0.115370 )
+evaluate ($x_2 = $spacing * -0.221328 )
+evaluate($y_2 = $spacing * -0.949909 )
+evaluate($z_2 = $spacing * 0.220652 )
+evaluate ($x_3 = $spacing * -0.208063 )
+evaluate($y_3 = $spacing * -0.896960 )
+evaluate($z_3 = $spacing * -0.390093 )
+evaluate ($x_4 = $spacing * 0.257828 )
+evaluate($y_4 = $spacing * -0.833672 )
+evaluate($z_4 = $spacing * 0.488380 )
+evaluate ($x_5 = $spacing * -0.675160 )
+evaluate($y_5 = $spacing * -0.726184 )
+evaluate($z_5 = $spacing * -0.129679 )
+evaluate ($x_6 = $spacing * 0.668240 )
+evaluate($y_6 = $spacing * -0.642448 )
+evaluate($z_6 = $spacing * -0.375121 )
+evaluate ($x_7 = $spacing * -0.169490 )
+evaluate($y_7 = $spacing * -0.586011 )
+evaluate($z_7 = $spacing * 0.792379 )
+evaluate ($x_8 = $spacing * -0.416788 )
+evaluate($y_8 = $spacing * -0.511988 )
+evaluate($z_8 = $spacing * -0.751103 )
+evaluate ($x_9 = $spacing * 0.712743 )
+evaluate($y_9 = $spacing * -0.671898 )
+evaluate($z_9 = $spacing * 0.201371 )
+evaluate ($x_10 = $spacing * -0.635353 )
+evaluate($y_10 = $spacing * -0.636411 )
+evaluate($z_10 = $spacing * 0.437388 )
+evaluate ($x_11 = $spacing * 0.191746 )
+evaluate($y_11 = $spacing * -0.660104 )
+evaluate($z_11 = $spacing * -0.726289 )
+evaluate ($x_12 = $spacing * 0.419809 )
+evaluate($y_12 = $spacing * -0.401270 )
+evaluate($z_12 = $spacing * 0.814090 )
+evaluate ($x_13 = $spacing * -0.846996 )
+evaluate($y_13 = $spacing * -0.306995 )
+evaluate($z_13 = $spacing * -0.433995 )
+evaluate ($x_14 = $spacing * 0.967101 )
+evaluate($y_14 = $spacing * -0.214140 )
+evaluate($z_14 = $spacing * -0.137334 )
+evaluate ($x_15 = $spacing * -0.615405 )
+evaluate($y_15 = $spacing * -0.192338 )
+evaluate($z_15 = $spacing * 0.764384 )
+evaluate ($x_16 = $spacing * -0.021596 )
+evaluate($y_16 = $spacing * -0.179199 )
+evaluate($z_16 = $spacing * -0.983576 )
+evaluate ($x_17 = $spacing * 0.846070 )
+evaluate($y_17 = $spacing * -0.225597 )
+evaluate($z_17 = $spacing * 0.482982 )
+evaluate ($x_18 = $spacing * -0.955202 )
+evaluate($y_18 = $spacing * -0.241368 )
+evaluate($z_18 = $spacing * 0.171264 )
+evaluate ($x_19 = $spacing * 0.613692 )
+evaluate($y_19 = $spacing * -0.245509 )
+evaluate($z_19 = $spacing * -0.750405 )
+evaluate ($x_20 = $spacing * 0.005435 )
+evaluate($y_20 = $spacing * -0.062104 )
+evaluate($z_20 = $spacing * 0.998055 )
+evaluate ($x_21 = $spacing * -0.599055 )
+evaluate($y_21 = $spacing * 0.062104 )
+evaluate($z_21 = $spacing * -0.798296 )
+evaluate ($x_22 = $spacing * 0.942507 )
+evaluate($y_22 = $spacing * 0.245509 )
+evaluate($z_22 = $spacing * 0.226728 )
+evaluate ($x_23 = $spacing * -0.864414 )
+evaluate($y_23 = $spacing * 0.241368 )
+evaluate($z_23 = $spacing * 0.441055 )
+evaluate ($x_24 = $spacing * 0.381954 )
+evaluate($y_24 = $spacing * 0.225597 )
+evaluate($z_24 = $spacing * -0.896224 )
+evaluate ($x_25 = $spacing * 0.577428 )
+evaluate($y_25 = $spacing * 0.179199 )
+evaluate($z_25 = $spacing * 0.796533 )
+evaluate ($x_26 = $spacing * -0.952323 )
+evaluate($y_26 = $spacing * 0.192338 )
+evaluate($z_26 = $spacing * -0.236827 )
+evaluate ($x_27 = $spacing * 0.853380 )
+evaluate($y_27 = $spacing * 0.214140 )
+evaluate($z_27 = $spacing * -0.475276 )
+evaluate ($x_28 = $spacing * -0.412307 )
+evaluate($y_28 = $spacing * 0.306995 )
+evaluate($z_28 = $spacing * 0.857763 )
+evaluate ($x_29 = $spacing * -0.157764 )
+evaluate($y_29 = $spacing * 0.401270 )
+evaluate($z_29 = $spacing * -0.902271 )
+evaluate ($x_30 = $spacing * 0.591823 )
+evaluate($y_30 = $spacing * 0.660104 )
+evaluate($z_30 = $spacing * 0.462611 )
+evaluate ($x_31 = $spacing * -0.770524 )
+evaluate($y_31 = $spacing * 0.636411 )
+evaluate($z_31 = $spacing * 0.035703 )
+evaluate ($x_32 = $spacing * 0.446001 )
+evaluate($y_32 = $spacing * 0.671898 )
+evaluate($z_32 = $spacing * -0.591300 )
+evaluate ($x_33 = $spacing * 0.122090 )
+evaluate($y_33 = $spacing * 0.511988 )
+evaluate($z_33 = $spacing * 0.850272 )
+evaluate ($x_34 = $spacing * -0.614050 )
+evaluate($y_34 = $spacing * 0.586011 )
+evaluate($z_34 = $spacing * -0.528710 )
+evaluate ($x_35 = $spacing * 0.759076 )
+evaluate($y_35 = $spacing * 0.642448 )
+evaluate($z_35 = $spacing * -0.105186 )
+evaluate ($x_36 = $spacing * -0.459406 )
+evaluate($y_36 = $spacing * 0.726184 )
+evaluate($z_36 = $spacing * 0.511472 )
+evaluate ($x_37 = $spacing * -0.089880 )
+evaluate($y_37 = $spacing * 0.833672 )
+evaluate($z_37 = $spacing * -0.544897 )
+evaluate ($x_38 = $spacing * 0.070100 )
+evaluate($y_38 = $spacing * 0.896960 )
+evaluate($z_38 = $spacing * 0.436519 )
+evaluate ($x_39 = $spacing * -0.309698 )
+evaluate($y_39 = $spacing * 0.949909 )
+evaluate($z_39 = $spacing * -0.041956 )
+evaluate ($x_40 = $spacing * 0.290328 )
+evaluate($y_40 = $spacing * 0.953943 )
+evaluate($z_40 = $spacing * -0.075513 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_41 b/src/haddock/modules/rigidbody/cns/trans_vector_41
new file mode 100644
index 000000000..762262d8c
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_41
@@ -0,0 +1,123 @@
+evaluate ($x_1 = $spacing * 0.367038 )
+evaluate($y_1 = $spacing * -0.929580 )
+evaluate($z_1 = $spacing * 0.034114 )
+evaluate ($x_2 = $spacing * -0.126528 )
+evaluate($y_2 = $spacing * -0.948835 )
+evaluate($z_2 = $spacing * 0.289314 )
+evaluate ($x_3 = $spacing * -0.074956 )
+evaluate($y_3 = $spacing * -0.938250 )
+evaluate($z_3 = $spacing * -0.337739 )
+evaluate ($x_4 = $spacing * 0.385302 )
+evaluate($y_4 = $spacing * -0.736964 )
+evaluate($z_4 = $spacing * 0.555362 )
+evaluate ($x_5 = $spacing * -0.569638 )
+evaluate($y_5 = $spacing * -0.810598 )
+evaluate($z_5 = $spacing * -0.135808 )
+evaluate ($x_6 = $spacing * 0.529565 )
+evaluate($y_6 = $spacing * -0.724071 )
+evaluate($z_6 = $spacing * -0.441907 )
+evaluate ($x_7 = $spacing * -0.161108 )
+evaluate($y_7 = $spacing * -0.597315 )
+evaluate($z_7 = $spacing * 0.785658 )
+evaluate ($x_8 = $spacing * -0.431972 )
+evaluate($y_8 = $spacing * -0.568295 )
+evaluate($z_8 = $spacing * -0.700315 )
+evaluate ($x_9 = $spacing * 0.811422 )
+evaluate($y_9 = $spacing * -0.571326 )
+evaluate($z_9 = $spacing * 0.123211 )
+evaluate ($x_10 = $spacing * -0.600170 )
+evaluate($y_10 = $spacing * -0.687910 )
+evaluate($z_10 = $spacing * 0.408137 )
+evaluate ($x_11 = $spacing * 0.116411 )
+evaluate($y_11 = $spacing * -0.617127 )
+evaluate($z_11 = $spacing * -0.778205 )
+evaluate ($x_12 = $spacing * 0.333283 )
+evaluate($y_12 = $spacing * -0.301523 )
+evaluate($z_12 = $spacing * 0.893312 )
+evaluate ($x_13 = $spacing * -0.842164 )
+evaluate($y_13 = $spacing * -0.386525 )
+evaluate($z_13 = $spacing * -0.375976 )
+evaluate ($x_14 = $spacing * 0.870694 )
+evaluate($y_14 = $spacing * -0.304901 )
+evaluate($z_14 = $spacing * -0.385911 )
+evaluate ($x_15 = $spacing * -0.647728 )
+evaluate($y_15 = $spacing * -0.236027 )
+evaluate($z_15 = $spacing * 0.724389 )
+evaluate ($x_16 = $spacing * -0.090324 )
+evaluate($y_16 = $spacing * -0.144421 )
+evaluate($z_16 = $spacing * -0.985385 )
+evaluate ($x_17 = $spacing * 0.784177 )
+evaluate($y_17 = $spacing * -0.250000 )
+evaluate($z_17 = $spacing * 0.567949 )
+evaluate ($x_18 = $spacing * -0.935357 )
+evaluate($y_18 = $spacing * -0.310519 )
+evaluate($z_18 = $spacing * 0.169367 )
+evaluate ($x_19 = $spacing * 0.516871 )
+evaluate($y_19 = $spacing * -0.204197 )
+evaluate($z_19 = $spacing * -0.831353 )
+evaluate ($x_20 = $spacing * -0.135861 )
+evaluate($y_20 = $spacing * -0.024128 )
+evaluate($z_20 = $spacing * 0.990434 )
+evaluate ($x_21 = $spacing * -0.640709 )
+evaluate($y_21 = $spacing * -0.000000 )
+evaluate($z_21 = $spacing * -0.767784 )
+evaluate ($x_22 = $spacing * 0.998757 )
+evaluate($y_22 = $spacing * 0.024128 )
+evaluate($z_22 = $spacing * 0.043605 )
+evaluate ($x_23 = $spacing * -0.910440 )
+evaluate($y_23 = $spacing * 0.204197 )
+evaluate($z_23 = $spacing * 0.359726 )
+evaluate ($x_24 = $spacing * 0.334046 )
+evaluate($y_24 = $spacing * 0.310519 )
+evaluate($z_24 = $spacing * -0.889939 )
+evaluate ($x_25 = $spacing * 0.418423 )
+evaluate($y_25 = $spacing * 0.250000 )
+evaluate($z_25 = $spacing * 0.873168 )
+evaluate ($x_26 = $spacing * -0.953307 )
+evaluate($y_26 = $spacing * 0.144421 )
+evaluate($z_26 = $spacing * -0.265233 )
+evaluate ($x_27 = $spacing * 0.828624 )
+evaluate($y_27 = $spacing * 0.236027 )
+evaluate($z_27 = $spacing * -0.507615 )
+evaluate ($x_28 = $spacing * -0.535520 )
+evaluate($y_28 = $spacing * 0.304901 )
+evaluate($z_28 = $spacing * 0.787562 )
+evaluate ($x_29 = $spacing * -0.219171 )
+evaluate($y_29 = $spacing * 0.386525 )
+evaluate($z_29 = $spacing * -0.895859 )
+evaluate ($x_30 = $spacing * 0.819235 )
+evaluate($y_30 = $spacing * 0.301523 )
+evaluate($z_30 = $spacing * 0.487789 )
+evaluate ($x_31 = $spacing * -0.786474 )
+evaluate($y_31 = $spacing * 0.617127 )
+evaluate($z_31 = $spacing * -0.024755 )
+evaluate ($x_32 = $spacing * 0.508967 )
+evaluate($y_32 = $spacing * 0.687910 )
+evaluate($z_32 = $spacing * -0.517428 )
+evaluate ($x_33 = $spacing * -0.024010 )
+evaluate($y_33 = $spacing * 0.571326 )
+evaluate($z_33 = $spacing * 0.820372 )
+evaluate ($x_34 = $spacing * -0.611691 )
+evaluate($y_34 = $spacing * 0.568295 )
+evaluate($z_34 = $spacing * -0.550341 )
+evaluate ($x_35 = $spacing * 0.801807 )
+evaluate($y_35 = $spacing * 0.597315 )
+evaluate($z_35 = $spacing * -0.017887 )
+evaluate ($x_36 = $spacing * -0.529555 )
+evaluate($y_36 = $spacing * 0.724071 )
+evaluate($z_36 = $spacing * 0.441919 )
+evaluate ($x_37 = $spacing * -0.031659 )
+evaluate($y_37 = $spacing * 0.810598 )
+evaluate($z_37 = $spacing * -0.584747 )
+evaluate ($x_38 = $spacing * 0.477431 )
+evaluate($y_38 = $spacing * 0.736964 )
+evaluate($z_38 = $spacing * 0.478480 )
+evaluate ($x_39 = $spacing * -0.318869 )
+evaluate($y_39 = $spacing * 0.938250 )
+evaluate($z_39 = $spacing * -0.134195 )
+evaluate ($x_40 = $spacing * 0.307289 )
+evaluate($y_40 = $spacing * 0.948835 )
+evaluate($z_40 = $spacing * -0.072702 )
+evaluate ($x_41 = $spacing * -0.032131 )
+evaluate($y_41 = $spacing * 0.929580 )
+evaluate($z_41 = $spacing * 0.367217 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_42 b/src/haddock/modules/rigidbody/cns/trans_vector_42
new file mode 100644
index 000000000..98f1091ee
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_42
@@ -0,0 +1,126 @@
+evaluate ($x_1 = $spacing * 0.374930 )
+evaluate($y_1 = $spacing * -0.925842 )
+evaluate($z_1 = $spacing * 0.047360 )
+evaluate ($x_2 = $spacing * -0.170358 )
+evaluate($y_2 = $spacing * -0.963693 )
+evaluate($z_2 = $spacing * 0.205604 )
+evaluate ($x_3 = $spacing * -0.016548 )
+evaluate($y_3 = $spacing * -0.930895 )
+evaluate($z_3 = $spacing * -0.364913 )
+evaluate ($x_4 = $spacing * 0.346407 )
+evaluate($y_4 = $spacing * -0.753596 )
+evaluate($z_4 = $spacing * 0.558655 )
+evaluate ($x_5 = $spacing * -0.528303 )
+evaluate($y_5 = $spacing * -0.799961 )
+evaluate($z_5 = $spacing * -0.284532 )
+evaluate ($x_6 = $spacing * 0.558032 )
+evaluate($y_6 = $spacing * -0.715792 )
+evaluate($z_6 = $spacing * -0.419812 )
+evaluate ($x_7 = $spacing * -0.211708 )
+evaluate($y_7 = $spacing * -0.698373 )
+evaluate($z_7 = $spacing * 0.683706 )
+evaluate ($x_8 = $spacing * -0.430210 )
+evaluate($y_8 = $spacing * -0.510346 )
+evaluate($z_8 = $spacing * -0.744625 )
+evaluate ($x_9 = $spacing * 0.788078 )
+evaluate($y_9 = $spacing * -0.573870 )
+evaluate($z_9 = $spacing * 0.222726 )
+evaluate ($x_10 = $spacing * -0.679703 )
+evaluate($y_10 = $spacing * -0.700436 )
+evaluate($z_10 = $spacing * 0.217702 )
+evaluate ($x_11 = $spacing * 0.129556 )
+evaluate($y_11 = $spacing * -0.612366 )
+evaluate($z_11 = $spacing * -0.779887 )
+evaluate ($x_12 = $spacing * 0.262972 )
+evaluate($y_12 = $spacing * -0.350448 )
+evaluate($z_12 = $spacing * 0.898906 )
+evaluate ($x_13 = $spacing * -0.869525 )
+evaluate($y_13 = $spacing * -0.362778 )
+evaluate($z_13 = $spacing * -0.335141 )
+evaluate ($x_14 = $spacing * 0.903283 )
+evaluate($y_14 = $spacing * -0.338145 )
+evaluate($z_14 = $spacing * -0.264079 )
+evaluate ($x_15 = $spacing * -0.672252 )
+evaluate($y_15 = $spacing * -0.366859 )
+evaluate($z_15 = $spacing * 0.643033 )
+evaluate ($x_16 = $spacing * -0.047242 )
+evaluate($y_16 = $spacing * -0.145411 )
+evaluate($z_16 = $spacing * -0.988243 )
+evaluate ($x_17 = $spacing * 0.737276 )
+evaluate($y_17 = $spacing * -0.212676 )
+evaluate($z_17 = $spacing * 0.641244 )
+evaluate ($x_18 = $spacing * -0.963729 )
+evaluate($y_18 = $spacing * -0.193176 )
+evaluate($z_18 = $spacing * 0.184147 )
+evaluate ($x_19 = $spacing * 0.567588 )
+evaluate($y_19 = $spacing * -0.248536 )
+evaluate($z_19 = $spacing * -0.784904 )
+evaluate ($x_20 = $spacing * -0.237921 )
+evaluate($y_20 = $spacing * -0.172688 )
+evaluate($z_20 = $spacing * 0.955810 )
+evaluate ($x_21 = $spacing * -0.664136 )
+evaluate($y_21 = $spacing * -0.007863 )
+evaluate($z_21 = $spacing * -0.747571 )
+evaluate ($x_22 = $spacing * 0.986439 )
+evaluate($y_22 = $spacing * 0.007863 )
+evaluate($z_22 = $spacing * 0.163940 )
+evaluate ($x_23 = $spacing * -0.682245 )
+evaluate($y_23 = $spacing * 0.172688 )
+evaluate($z_23 = $spacing * 0.710437 )
+evaluate ($x_24 = $spacing * 0.362014 )
+evaluate($y_24 = $spacing * 0.248536 )
+evaluate($z_24 = $spacing * -0.898430 )
+evaluate ($x_25 = $spacing * 0.357432 )
+evaluate($y_25 = $spacing * 0.193176 )
+evaluate($z_25 = $spacing * 0.913742 )
+evaluate ($x_26 = $spacing * -0.935402 )
+evaluate($y_26 = $spacing * 0.212676 )
+evaluate($z_26 = $spacing * -0.282473 )
+evaluate ($x_27 = $spacing * 0.861574 )
+evaluate($y_27 = $spacing * 0.145411 )
+evaluate($z_27 = $spacing * -0.486360 )
+evaluate ($x_28 = $spacing * -0.186195 )
+evaluate($y_28 = $spacing * 0.366859 )
+evaluate($z_28 = $spacing * 0.911453 )
+evaluate ($x_29 = $spacing * -0.257587 )
+evaluate($y_29 = $spacing * 0.338145 )
+evaluate($z_29 = $spacing * -0.905156 )
+evaluate ($x_30 = $spacing * 0.746764 )
+evaluate($y_30 = $spacing * 0.362778 )
+evaluate($z_30 = $spacing * 0.557436 )
+evaluate ($x_31 = $spacing * -0.900862 )
+evaluate($y_31 = $spacing * 0.350448 )
+evaluate($z_31 = $spacing * 0.256192 )
+evaluate ($x_32 = $spacing * 0.591065 )
+evaluate($y_32 = $spacing * 0.612366 )
+evaluate($z_32 = $spacing * -0.525024 )
+evaluate ($x_33 = $spacing * 0.177759 )
+evaluate($y_33 = $spacing * 0.700436 )
+evaluate($z_33 = $spacing * 0.691225 )
+evaluate ($x_34 = $spacing * -0.608242 )
+evaluate($y_34 = $spacing * 0.573870 )
+evaluate($z_34 = $spacing * -0.548375 )
+evaluate ($x_35 = $spacing * 0.859356 )
+evaluate($y_35 = $spacing * 0.510346 )
+evaluate($z_35 = $spacing * -0.032477 )
+evaluate ($x_36 = $spacing * -0.465908 )
+evaluate($y_36 = $spacing * 0.698373 )
+evaluate($z_36 = $spacing * 0.543328 )
+evaluate ($x_37 = $spacing * 0.058102 )
+evaluate($y_37 = $spacing * 0.715792 )
+evaluate($z_37 = $spacing * -0.695892 )
+evaluate ($x_38 = $spacing * 0.522194 )
+evaluate($y_38 = $spacing * 0.799961 )
+evaluate($z_38 = $spacing * 0.295593 )
+evaluate ($x_39 = $spacing * -0.657324 )
+evaluate($y_39 = $spacing * 0.753596 )
+evaluate($z_39 = $spacing * 0.004356 )
+evaluate ($x_40 = $spacing * 0.317662 )
+evaluate($y_40 = $spacing * 0.930895 )
+evaluate($z_40 = $spacing * -0.180349 )
+evaluate ($x_41 = $spacing * -0.083282 )
+evaluate($y_41 = $spacing * 0.963693 )
+evaluate($z_41 = $spacing * 0.253691 )
+evaluate ($x_42 = $spacing * -0.239774 )
+evaluate($y_42 = $spacing * 0.925842 )
+evaluate($z_42 = $spacing * -0.292103 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_43 b/src/haddock/modules/rigidbody/cns/trans_vector_43
new file mode 100644
index 000000000..48401689c
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_43
@@ -0,0 +1,129 @@
+evaluate ($x_1 = $spacing * 0.349433 )
+evaluate($y_1 = $spacing * -0.936691 )
+evaluate($z_1 = $spacing * -0.022492 )
+evaluate ($x_2 = $spacing * -0.065468 )
+evaluate($y_2 = $spacing * -0.884783 )
+evaluate($z_2 = $spacing * 0.461381 )
+evaluate ($x_3 = $spacing * 0.066142 )
+evaluate($y_3 = $spacing * -0.867856 )
+evaluate($z_3 = $spacing * -0.492394 )
+evaluate ($x_4 = $spacing * 0.458923 )
+evaluate($y_4 = $spacing * -0.753265 )
+evaluate($z_4 = $spacing * 0.471149 )
+evaluate ($x_5 = $spacing * -0.241934 )
+evaluate($y_5 = $spacing * -0.968549 )
+evaluate($z_5 = $spacing * -0.058146 )
+evaluate ($x_6 = $spacing * 0.581628 )
+evaluate($y_6 = $spacing * -0.653936 )
+evaluate($z_6 = $spacing * -0.483814 )
+evaluate ($x_7 = $spacing * -0.343962 )
+evaluate($y_7 = $spacing * -0.525193 )
+evaluate($z_7 = $spacing * 0.778372 )
+evaluate ($x_8 = $spacing * -0.385243 )
+evaluate($y_8 = $spacing * -0.643026 )
+evaluate($z_8 = $spacing * -0.661896 )
+evaluate ($x_9 = $spacing * 0.813797 )
+evaluate($y_9 = $spacing * -0.575482 )
+evaluate($z_9 = $spacing * 0.080963 )
+evaluate ($x_10 = $spacing * -0.614972 )
+evaluate($y_10 = $spacing * -0.723962 )
+evaluate($z_10 = $spacing * 0.312552 )
+evaluate ($x_11 = $spacing * 0.175302 )
+evaluate($y_11 = $spacing * -0.470923 )
+evaluate($z_11 = $spacing * -0.864581 )
+evaluate ($x_12 = $spacing * 0.230994 )
+evaluate($y_12 = $spacing * -0.458087 )
+evaluate($z_12 = $spacing * 0.858370 )
+evaluate ($x_13 = $spacing * -0.696555 )
+evaluate($y_13 = $spacing * -0.682212 )
+evaluate($z_13 = $spacing * -0.222258 )
+evaluate ($x_14 = $spacing * 0.904879 )
+evaluate($y_14 = $spacing * -0.246102 )
+evaluate($z_14 = $spacing * -0.347315 )
+evaluate ($x_15 = $spacing * -0.788054 )
+evaluate($y_15 = $spacing * -0.266362 )
+evaluate($z_15 = $spacing * 0.554997 )
+evaluate ($x_16 = $spacing * -0.351262 )
+evaluate($y_16 = $spacing * -0.170495 )
+evaluate($z_16 = $spacing * -0.920623 )
+evaluate ($x_17 = $spacing * 0.743824 )
+evaluate($y_17 = $spacing * -0.295799 )
+evaluate($z_17 = $spacing * 0.599357 )
+evaluate ($x_18 = $spacing * -0.966504 )
+evaluate($y_18 = $spacing * -0.256038 )
+evaluate($z_18 = $spacing * 0.017752 )
+evaluate ($x_19 = $spacing * 0.615530 )
+evaluate($y_19 = $spacing * -0.100203 )
+evaluate($z_19 = $spacing * -0.781718 )
+evaluate ($x_20 = $spacing * -0.147092 )
+evaluate($y_20 = $spacing * -0.069212 )
+evaluate($z_20 = $spacing * 0.986698 )
+evaluate ($x_21 = $spacing * -0.806616 )
+evaluate($y_21 = $spacing * -0.231679 )
+evaluate($z_21 = $spacing * -0.543779 )
+evaluate ($x_22 = $spacing * 0.991048 )
+evaluate($y_22 = $spacing * 0.000062 )
+evaluate($z_22 = $spacing * 0.133509 )
+evaluate ($x_23 = $spacing * -0.921625 )
+evaluate($y_23 = $spacing * 0.231696 )
+evaluate($z_23 = $spacing * 0.311327 )
+evaluate ($x_24 = $spacing * 0.118776 )
+evaluate($y_24 = $spacing * 0.068944 )
+evaluate($z_24 = $spacing * -0.990525 )
+evaluate ($x_25 = $spacing * 0.386927 )
+evaluate($y_25 = $spacing * 0.100080 )
+evaluate($z_25 = $spacing * 0.916663 )
+evaluate ($x_26 = $spacing * -0.927442 )
+evaluate($y_26 = $spacing * 0.256050 )
+evaluate($z_26 = $spacing * -0.272562 )
+evaluate ($x_27 = $spacing * 0.875670 )
+evaluate($y_27 = $spacing * 0.296043 )
+evaluate($z_27 = $spacing * -0.381525 )
+evaluate ($x_28 = $spacing * -0.582287 )
+evaluate($y_28 = $spacing * 0.170484 )
+evaluate($z_28 = $spacing * 0.794907 )
+evaluate ($x_29 = $spacing * -0.613267 )
+evaluate($y_29 = $spacing * 0.266570 )
+evaluate($z_29 = $spacing * -0.743535 )
+evaluate ($x_30 = $spacing * 0.781078 )
+evaluate($y_30 = $spacing * 0.245891 )
+evaluate($z_30 = $spacing * 0.573982 )
+evaluate ($x_31 = $spacing * -0.730597 )
+evaluate($y_31 = $spacing * 0.682133 )
+evaluate($z_31 = $spacing * 0.030374 )
+evaluate ($x_32 = $spacing * 0.449867 )
+evaluate($y_32 = $spacing * 0.458271 )
+evaluate($z_32 = $spacing * -0.766556 )
+evaluate ($x_33 = $spacing * -0.059356 )
+evaluate($y_33 = $spacing * 0.470994 )
+evaluate($z_33 = $spacing * 0.880137 )
+evaluate ($x_34 = $spacing * -0.510426 )
+evaluate($y_34 = $spacing * 0.723862 )
+evaluate($z_34 = $spacing * -0.464208 )
+evaluate ($x_35 = $spacing * 0.806328 )
+evaluate($y_35 = $spacing * 0.575381 )
+evaluate($z_35 = $spacing * 0.137012 )
+evaluate ($x_36 = $spacing * -0.546639 )
+evaluate($y_36 = $spacing * 0.642943 )
+evaluate($z_36 = $spacing * 0.536480 )
+evaluate ($x_37 = $spacing * -0.126224 )
+evaluate($y_37 = $spacing * 0.525313 )
+evaluate($z_37 = $spacing * -0.841495 )
+evaluate ($x_38 = $spacing * 0.432870 )
+evaluate($y_38 = $spacing * 0.654111 )
+evaluate($z_38 = $spacing * 0.620292 )
+evaluate ($x_39 = $spacing * -0.248588 )
+evaluate($y_39 = $spacing * 0.968578 )
+evaluate($z_39 = $spacing * -0.007791 )
+evaluate ($x_40 = $spacing * 0.567245 )
+evaluate($y_40 = $spacing * 0.753069 )
+evaluate($z_40 = $spacing * -0.333347 )
+evaluate ($x_41 = $spacing * -0.066139 )
+evaluate($y_41 = $spacing * 0.867913 )
+evaluate($z_41 = $spacing * 0.492293 )
+evaluate ($x_42 = $spacing * 0.058740 )
+evaluate($y_42 = $spacing * 0.884744 )
+evaluate($z_42 = $spacing * -0.462361 )
+evaluate ($x_43 = $spacing * 0.330871 )
+evaluate($y_43 = $spacing * 0.936728 )
+evaluate($z_43 = $spacing * 0.114303 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_44 b/src/haddock/modules/rigidbody/cns/trans_vector_44
new file mode 100644
index 000000000..20d3af349
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_44
@@ -0,0 +1,132 @@
+evaluate ($x_1 = $spacing * 0.327856 )
+evaluate($y_1 = $spacing * -0.941153 )
+evaluate($z_1 = $spacing * -0.082102 )
+evaluate ($x_2 = $spacing * -0.090562 )
+evaluate($y_2 = $spacing * -0.951505 )
+evaluate($z_2 = $spacing * 0.294001 )
+evaluate ($x_3 = $spacing * -0.204714 )
+evaluate($y_3 = $spacing * -0.950726 )
+evaluate($z_3 = $spacing * -0.232834 )
+evaluate ($x_4 = $spacing * 0.403415 )
+evaluate($y_4 = $spacing * -0.775360 )
+evaluate($z_4 = $spacing * 0.485873 )
+evaluate ($x_5 = $spacing * -0.678641 )
+evaluate($y_5 = $spacing * -0.726463 )
+evaluate($z_5 = $spacing * -0.108152 )
+evaluate ($x_6 = $spacing * 0.632185 )
+evaluate($y_6 = $spacing * -0.641524 )
+evaluate($z_6 = $spacing * -0.434498 )
+evaluate ($x_7 = $spacing * -0.125819 )
+evaluate($y_7 = $spacing * -0.640259 )
+evaluate($z_7 = $spacing * 0.757785 )
+evaluate ($x_8 = $spacing * -0.460594 )
+evaluate($y_8 = $spacing * -0.638963 )
+evaluate($z_8 = $spacing * -0.616100 )
+evaluate ($x_9 = $spacing * 0.767921 )
+evaluate($y_9 = $spacing * -0.634603 )
+evaluate($z_9 = $spacing * 0.087037 )
+evaluate ($x_10 = $spacing * -0.559388 )
+evaluate($y_10 = $spacing * -0.716114 )
+evaluate($z_10 = $spacing * 0.417451 )
+evaluate ($x_11 = $spacing * 0.127989 )
+evaluate($y_11 = $spacing * -0.761265 )
+evaluate($z_11 = $spacing * -0.635684 )
+evaluate ($x_12 = $spacing * 0.345525 )
+evaluate($y_12 = $spacing * -0.371645 )
+evaluate($z_12 = $spacing * 0.861680 )
+evaluate ($x_13 = $spacing * -0.886608 )
+evaluate($y_13 = $spacing * -0.278695 )
+evaluate($z_13 = $spacing * -0.369127 )
+evaluate ($x_14 = $spacing * 0.862639 )
+evaluate($y_14 = $spacing * -0.156503 )
+evaluate($z_14 = $spacing * -0.481001 )
+evaluate ($x_15 = $spacing * -0.602139 )
+evaluate($y_15 = $spacing * -0.273061 )
+evaluate($z_15 = $spacing * 0.750244 )
+evaluate ($x_16 = $spacing * -0.097861 )
+evaluate($y_16 = $spacing * -0.345496 )
+evaluate($z_16 = $spacing * -0.933304 )
+evaluate ($x_17 = $spacing * 0.787056 )
+evaluate($y_17 = $spacing * -0.303131 )
+evaluate($z_17 = $spacing * 0.537266 )
+evaluate ($x_18 = $spacing * -0.914193 )
+evaluate($y_18 = $spacing * -0.337903 )
+evaluate($z_18 = $spacing * 0.223769 )
+evaluate ($x_19 = $spacing * 0.456312 )
+evaluate($y_19 = $spacing * -0.300120 )
+evaluate($z_19 = $spacing * -0.837680 )
+evaluate ($x_20 = $spacing * -0.117384 )
+evaluate($y_20 = $spacing * -0.124044 )
+evaluate($z_20 = $spacing * 0.985309 )
+evaluate ($x_21 = $spacing * -0.577048 )
+evaluate($y_21 = $spacing * -0.133407 )
+evaluate($z_21 = $spacing * -0.805741 )
+evaluate ($x_22 = $spacing * 0.988529 )
+evaluate($y_22 = $spacing * -0.144806 )
+evaluate($z_22 = $spacing * 0.042913 )
+evaluate ($x_23 = $spacing * -0.859888 )
+evaluate($y_23 = $spacing * 0.144806 )
+evaluate($z_23 = $spacing * 0.489514 )
+evaluate ($x_24 = $spacing * 0.145513 )
+evaluate($y_24 = $spacing * 0.133407 )
+evaluate($z_24 = $spacing * -0.980321 )
+evaluate ($x_25 = $spacing * 0.554300 )
+evaluate($y_25 = $spacing * 0.124044 )
+evaluate($z_25 = $spacing * 0.823022 )
+evaluate ($x_26 = $spacing * -0.788436 )
+evaluate($y_26 = $spacing * 0.300120 )
+evaluate($z_26 = $spacing * -0.536933 )
+evaluate ($x_27 = $spacing * 0.915512 )
+evaluate($y_27 = $spacing * 0.337903 )
+evaluate($z_27 = $spacing * -0.218311 )
+evaluate ($x_28 = $spacing * -0.454932 )
+evaluate($y_28 = $spacing * 0.303131 )
+evaluate($z_28 = $spacing * 0.837346 )
+evaluate ($x_29 = $spacing * -0.339055 )
+evaluate($y_29 = $spacing * 0.345496 )
+evaluate($z_29 = $spacing * -0.875028 )
+evaluate ($x_30 = $spacing * 0.878256 )
+evaluate($y_30 = $spacing * 0.273061 )
+evaluate($z_30 = $spacing * 0.392562 )
+evaluate ($x_31 = $spacing * -0.987089 )
+evaluate($y_31 = $spacing * 0.156503 )
+evaluate($z_31 = $spacing * -0.034083 )
+evaluate ($x_32 = $spacing * 0.620270 )
+evaluate($y_32 = $spacing * 0.278695 )
+evaluate($z_32 = $spacing * -0.733208 )
+evaluate ($x_33 = $spacing * 0.086011 )
+evaluate($y_33 = $spacing * 0.371645 )
+evaluate($z_33 = $spacing * 0.924382 )
+evaluate ($x_34 = $spacing * -0.404106 )
+evaluate($y_34 = $spacing * 0.761265 )
+evaluate($z_34 = $spacing * -0.507123 )
+evaluate ($x_35 = $spacing * 0.688276 )
+evaluate($y_35 = $spacing * 0.716114 )
+evaluate($z_35 = $spacing * 0.115999 )
+evaluate ($x_36 = $spacing * -0.643471 )
+evaluate($y_36 = $spacing * 0.634603 )
+evaluate($z_36 = $spacing * 0.428047 )
+evaluate ($x_37 = $spacing * 0.128489 )
+evaluate($y_37 = $spacing * 0.638963 )
+evaluate($z_37 = $spacing * -0.758430 )
+evaluate ($x_38 = $spacing * 0.457923 )
+evaluate($y_38 = $spacing * 0.640259 )
+evaluate($z_38 = $spacing * 0.616745 )
+evaluate ($x_39 = $spacing * -0.760827 )
+evaluate($y_39 = $spacing * 0.641524 )
+evaluate($z_39 = $spacing * -0.097929 )
+evaluate ($x_40 = $spacing * 0.554399 )
+evaluate($y_40 = $spacing * 0.726463 )
+evaluate($z_40 = $spacing * -0.406070 )
+evaluate ($x_41 = $spacing * -0.137076 )
+evaluate($y_41 = $spacing * 0.775360 )
+evaluate($z_41 = $spacing * 0.616463 )
+evaluate ($x_42 = $spacing * 0.075826 )
+evaluate($y_42 = $spacing * 0.950726 )
+evaluate($z_42 = $spacing * -0.300616 )
+evaluate ($x_43 = $spacing * 0.214805 )
+evaluate($y_43 = $spacing * 0.951505 )
+evaluate($z_43 = $spacing * 0.220220 )
+evaluate ($x_44 = $spacing * -0.329175 )
+evaluate($y_44 = $spacing * 0.941153 )
+evaluate($z_44 = $spacing * 0.076645 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_45 b/src/haddock/modules/rigidbody/cns/trans_vector_45
new file mode 100644
index 000000000..be084140d
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_45
@@ -0,0 +1,135 @@
+evaluate ($x_1 = $spacing * 0.290412 )
+evaluate($y_1 = $spacing * -0.953908 )
+evaluate($z_1 = $spacing * -0.075634 )
+evaluate ($x_2 = $spacing * -0.175553 )
+evaluate($y_2 = $spacing * -0.951728 )
+evaluate($z_2 = $spacing * 0.251783 )
+evaluate ($x_3 = $spacing * -0.170558 )
+evaluate($y_3 = $spacing * -0.931508 )
+evaluate($z_3 = $spacing * -0.321252 )
+evaluate ($x_4 = $spacing * 0.367068 )
+evaluate($y_4 = $spacing * -0.815916 )
+evaluate($z_4 = $spacing * 0.446702 )
+evaluate ($x_5 = $spacing * -0.616419 )
+evaluate($y_5 = $spacing * -0.784674 )
+evaluate($z_5 = $spacing * -0.065688 )
+evaluate ($x_6 = $spacing * 0.583618 )
+evaluate($y_6 = $spacing * -0.686894 )
+evaluate($z_6 = $spacing * -0.433091 )
+evaluate ($x_7 = $spacing * -0.134252 )
+evaluate($y_7 = $spacing * -0.688296 )
+evaluate($z_7 = $spacing * 0.712900 )
+evaluate ($x_8 = $spacing * -0.419529 )
+evaluate($y_8 = $spacing * -0.605632 )
+evaluate($z_8 = $spacing * -0.676169 )
+evaluate ($x_9 = $spacing * 0.751440 )
+evaluate($y_9 = $spacing * -0.655169 )
+evaluate($z_9 = $spacing * 0.078046 )
+evaluate ($x_10 = $spacing * -0.637644 )
+evaluate($y_10 = $spacing * -0.627429 )
+evaluate($z_10 = $spacing * 0.446926 )
+evaluate ($x_11 = $spacing * 0.124821 )
+evaluate($y_11 = $spacing * -0.694734 )
+evaluate($z_11 = $spacing * -0.708353 )
+evaluate ($x_12 = $spacing * 0.323471 )
+evaluate($y_12 = $spacing * -0.441001 )
+evaluate($z_12 = $spacing * 0.837189 )
+evaluate ($x_13 = $spacing * -0.820311 )
+evaluate($y_13 = $spacing * -0.420582 )
+evaluate($z_13 = $spacing * -0.387556 )
+evaluate ($x_14 = $spacing * 0.875137 )
+evaluate($y_14 = $spacing * -0.232722 )
+evaluate($z_14 = $spacing * -0.424235 )
+evaluate ($x_15 = $spacing * -0.476715 )
+evaluate($y_15 = $spacing * -0.286123 )
+evaluate($z_15 = $spacing * 0.831190 )
+evaluate ($x_16 = $spacing * -0.103111 )
+evaluate($y_16 = $spacing * -0.240145 )
+evaluate($z_16 = $spacing * -0.965245 )
+evaluate ($x_17 = $spacing * 0.758777 )
+evaluate($y_17 = $spacing * -0.345745 )
+evaluate($z_17 = $spacing * 0.552012 )
+evaluate ($x_18 = $spacing * -0.942665 )
+evaluate($y_18 = $spacing * -0.305440 )
+evaluate($z_18 = $spacing * 0.134492 )
+evaluate ($x_19 = $spacing * 0.482134 )
+evaluate($y_19 = $spacing * -0.292298 )
+evaluate($z_19 = $spacing * -0.825898 )
+evaluate ($x_20 = $spacing * -0.028170 )
+evaluate($y_20 = $spacing * -0.087106 )
+evaluate($z_20 = $spacing * 0.995801 )
+evaluate ($x_21 = $spacing * -0.606678 )
+evaluate($y_21 = $spacing * -0.080623 )
+evaluate($z_21 = $spacing * -0.790849 )
+evaluate ($x_22 = $spacing * 0.980790 )
+evaluate($y_22 = $spacing * -0.170841 )
+evaluate($z_22 = $spacing * 0.094145 )
+evaluate ($x_23 = $spacing * -0.820858 )
+evaluate($y_23 = $spacing * -0.000000 )
+evaluate($z_23 = $spacing * 0.571132 )
+evaluate ($x_24 = $spacing * 0.252665 )
+evaluate($y_24 = $spacing * 0.170841 )
+evaluate($z_24 = $spacing * -0.952352 )
+evaluate ($x_25 = $spacing * 0.530638 )
+evaluate($y_25 = $spacing * 0.080623 )
+evaluate($z_25 = $spacing * 0.843756 )
+evaluate ($x_26 = $spacing * -0.943492 )
+evaluate($y_26 = $spacing * 0.087106 )
+evaluate($z_26 = $spacing * -0.319744 )
+evaluate ($x_27 = $spacing * 0.941991 )
+evaluate($y_27 = $spacing * 0.292298 )
+evaluate($z_27 = $spacing * -0.164971 )
+evaluate ($x_28 = $spacing * -0.453791 )
+evaluate($y_28 = $spacing * 0.305440 )
+evaluate($z_28 = $spacing * 0.837126 )
+evaluate ($x_29 = $spacing * -0.253823 )
+evaluate($y_29 = $spacing * 0.345745 )
+evaluate($z_29 = $spacing * -0.903346 )
+evaluate ($x_30 = $spacing * 0.869206 )
+evaluate($y_30 = $spacing * 0.240145 )
+evaluate($z_30 = $spacing * 0.432216 )
+evaluate ($x_31 = $spacing * -0.945068 )
+evaluate($y_31 = $spacing * 0.286123 )
+evaluate($z_31 = $spacing * 0.158050 )
+evaluate ($x_32 = $spacing * 0.701991 )
+evaluate($y_32 = $spacing * 0.232722 )
+evaluate($z_32 = $spacing * -0.673089 )
+evaluate ($x_33 = $spacing * 0.078233 )
+evaluate($y_33 = $spacing * 0.420582 )
+evaluate($z_33 = $spacing * 0.903875 )
+evaluate ($x_34 = $spacing * -0.672535 )
+evaluate($y_34 = $spacing * 0.441001 )
+evaluate($z_34 = $spacing * -0.594319 )
+evaluate ($x_35 = $spacing * 0.707568 )
+evaluate($y_35 = $spacing * 0.694734 )
+evaluate($z_35 = $spacing * 0.129199 )
+evaluate ($x_36 = $spacing * -0.640710 )
+evaluate($y_36 = $spacing * 0.627429 )
+evaluate($z_36 = $spacing * 0.442519 )
+evaluate ($x_37 = $spacing * 0.188034 )
+evaluate($y_37 = $spacing * 0.655169 )
+evaluate($z_37 = $spacing * -0.731708 )
+evaluate ($x_38 = $spacing * 0.488165 )
+evaluate($y_38 = $spacing * 0.605632 )
+evaluate($z_38 = $spacing * 0.628414 )
+evaluate ($x_39 = $spacing * -0.715109 )
+evaluate($y_39 = $spacing * 0.688296 )
+evaluate($z_39 = $spacing * -0.121937 )
+evaluate ($x_40 = $spacing * 0.608957 )
+evaluate($y_40 = $spacing * 0.686894 )
+evaluate($z_40 = $spacing * -0.396672 )
+evaluate ($x_41 = $spacing * -0.152686 )
+evaluate($y_41 = $spacing * 0.784674 )
+evaluate($z_41 = $spacing * 0.600811 )
+evaluate ($x_42 = $spacing * -0.291245 )
+evaluate($y_42 = $spacing * 0.815916 )
+evaluate($z_42 = $spacing * -0.499457 )
+evaluate ($x_43 = $spacing * 0.241929 )
+evaluate($y_43 = $spacing * 0.931508 )
+evaluate($z_43 = $spacing * 0.271594 )
+evaluate ($x_44 = $spacing * -0.297106 )
+evaluate($y_44 = $spacing * 0.951728 )
+evaluate($z_44 = $spacing * 0.077081 )
+evaluate ($x_45 = $spacing * 0.171869 )
+evaluate($y_45 = $spacing * 0.953908 )
+evaluate($z_45 = $spacing * -0.246009 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_46 b/src/haddock/modules/rigidbody/cns/trans_vector_46
new file mode 100644
index 000000000..a63225836
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_46
@@ -0,0 +1,138 @@
+evaluate ($x_1 = $spacing * 0.323235 )
+evaluate($y_1 = $spacing * -0.946284 )
+evaluate($z_1 = $spacing * 0.008146 )
+evaluate ($x_2 = $spacing * -0.161654 )
+evaluate($y_2 = $spacing * -0.960745 )
+evaluate($z_2 = $spacing * 0.225469 )
+evaluate ($x_3 = $spacing * -0.074318 )
+evaluate($y_3 = $spacing * -0.929294 )
+evaluate($z_3 = $spacing * -0.361786 )
+evaluate ($x_4 = $spacing * 0.378519 )
+evaluate($y_4 = $spacing * -0.776757 )
+evaluate($z_4 = $spacing * 0.503361 )
+evaluate ($x_5 = $spacing * -0.559584 )
+evaluate($y_5 = $spacing * -0.821305 )
+evaluate($z_5 = $spacing * -0.111017 )
+evaluate ($x_6 = $spacing * 0.471849 )
+evaluate($y_6 = $spacing * -0.758524 )
+evaluate($z_6 = $spacing * -0.449444 )
+evaluate ($x_7 = $spacing * -0.120468 )
+evaluate($y_7 = $spacing * -0.707765 )
+evaluate($z_7 = $spacing * 0.696101 )
+evaluate ($x_8 = $spacing * -0.399275 )
+evaluate($y_8 = $spacing * -0.636527 )
+evaluate($z_8 = $spacing * -0.659859 )
+evaluate ($x_9 = $spacing * 0.756783 )
+evaluate($y_9 = $spacing * -0.635397 )
+evaluate($z_9 = $spacing * 0.153464 )
+evaluate ($x_10 = $spacing * -0.617802 )
+evaluate($y_10 = $spacing * -0.669473 )
+evaluate($z_10 = $spacing * 0.412464 )
+evaluate ($x_11 = $spacing * 0.137210 )
+evaluate($y_11 = $spacing * -0.580776 )
+evaluate($z_11 = $spacing * -0.802416 )
+evaluate ($x_12 = $spacing * 0.308379 )
+evaluate($y_12 = $spacing * -0.402514 )
+evaluate($z_12 = $spacing * 0.861908 )
+evaluate ($x_13 = $spacing * -0.806369 )
+evaluate($y_13 = $spacing * -0.443304 )
+evaluate($z_13 = $spacing * -0.391471 )
+evaluate ($x_14 = $spacing * 0.845314 )
+evaluate($y_14 = $spacing * -0.429701 )
+evaluate($z_14 = $spacing * -0.317492 )
+evaluate ($x_15 = $spacing * -0.462777 )
+evaluate($y_15 = $spacing * -0.337750 )
+evaluate($z_15 = $spacing * 0.819611 )
+evaluate ($x_16 = $spacing * -0.199169 )
+evaluate($y_16 = $spacing * -0.213657 )
+evaluate($z_16 = $spacing * -0.956390 )
+evaluate ($x_17 = $spacing * 0.759449 )
+evaluate($y_17 = $spacing * -0.287270 )
+evaluate($z_17 = $spacing * 0.583707 )
+evaluate ($x_18 = $spacing * -0.925476 )
+evaluate($y_18 = $spacing * -0.362410 )
+evaluate($z_18 = $spacing * 0.110242 )
+evaluate ($x_19 = $spacing * 0.573805 )
+evaluate($y_19 = $spacing * -0.262955 )
+evaluate($z_19 = $spacing * -0.775630 )
+evaluate ($x_20 = $spacing * -0.064146 )
+evaluate($y_20 = $spacing * -0.074921 )
+evaluate($z_20 = $spacing * 0.995124 )
+evaluate ($x_21 = $spacing * -0.646416 )
+evaluate($y_21 = $spacing * -0.075048 )
+evaluate($z_21 = $spacing * -0.759285 )
+evaluate ($x_22 = $spacing * 0.985491 )
+evaluate($y_22 = $spacing * -0.115804 )
+evaluate($z_22 = $spacing * 0.124088 )
+evaluate ($x_23 = $spacing * -0.821004 )
+evaluate($y_23 = $spacing * -0.083383 )
+evaluate($z_23 = $spacing * 0.564800 )
+evaluate ($x_24 = $spacing * 0.213562 )
+evaluate($y_24 = $spacing * 0.083383 )
+evaluate($z_24 = $spacing * -0.973365 )
+evaluate ($x_25 = $spacing * 0.486502 )
+evaluate($y_25 = $spacing * 0.115804 )
+evaluate($z_25 = $spacing * 0.865971 )
+evaluate ($x_26 = $spacing * -0.946973 )
+evaluate($y_26 = $spacing * 0.075048 )
+evaluate($z_26 = $spacing * -0.312425 )
+evaluate ($x_27 = $spacing * 0.897494 )
+evaluate($y_27 = $spacing * 0.074921 )
+evaluate($z_27 = $spacing * -0.434616 )
+evaluate ($x_28 = $spacing * -0.502037 )
+evaluate($y_28 = $spacing * 0.262955 )
+evaluate($z_28 = $spacing * 0.823902 )
+evaluate ($x_29 = $spacing * -0.246838 )
+evaluate($y_29 = $spacing * 0.362410 )
+evaluate($z_29 = $spacing * -0.898738 )
+evaluate ($x_30 = $spacing * 0.826972 )
+evaluate($y_30 = $spacing * 0.287270 )
+evaluate($z_30 = $spacing * 0.483316 )
+evaluate ($x_31 = $spacing * -0.960900 )
+evaluate($y_31 = $spacing * 0.213657 )
+evaluate($z_31 = $spacing * 0.176131 )
+evaluate ($x_32 = $spacing * 0.584634 )
+evaluate($y_32 = $spacing * 0.337750 )
+evaluate($z_32 = $spacing * -0.737651 )
+evaluate ($x_33 = $spacing * 0.024660 )
+evaluate($y_33 = $spacing * 0.429701 )
+evaluate($z_33 = $spacing * 0.902634 )
+evaluate ($x_34 = $spacing * -0.666615 )
+evaluate($y_34 = $spacing * 0.443304 )
+evaluate($z_34 = $spacing * -0.599255 )
+evaluate ($x_35 = $spacing * 0.914567 )
+evaluate($y_35 = $spacing * 0.402514 )
+evaluate($z_35 = $spacing * -0.039356 )
+evaluate ($x_36 = $spacing * -0.691461 )
+evaluate($y_36 = $spacing * 0.580776 )
+evaluate($z_36 = $spacing * 0.429629 )
+evaluate ($x_37 = $spacing * 0.149085 )
+evaluate($y_37 = $spacing * 0.669473 )
+evaluate($z_37 = $spacing * -0.727722 )
+evaluate ($x_38 = $spacing * 0.427477 )
+evaluate($y_38 = $spacing * 0.635397 )
+evaluate($z_38 = $spacing * 0.643067 )
+evaluate ($x_39 = $spacing * -0.761702 )
+evaluate($y_39 = $spacing * 0.636527 )
+evaluate($z_39 = $spacing * -0.121012 )
+evaluate ($x_40 = $spacing * 0.599304 )
+evaluate($y_40 = $spacing * 0.707765 )
+evaluate($z_40 = $spacing * -0.374037 )
+evaluate ($x_41 = $spacing * -0.238366 )
+evaluate($y_41 = $spacing * 0.758524 )
+evaluate($z_41 = $spacing * 0.606484 )
+evaluate ($x_42 = $spacing * -0.313810 )
+evaluate($y_42 = $spacing * 0.821305 )
+evaluate($z_42 = $spacing * -0.476426 )
+evaluate ($x_43 = $spacing * 0.608928 )
+evaluate($y_43 = $spacing * 0.776757 )
+evaluate($z_43 = $spacing * 0.160794 )
+evaluate ($x_44 = $spacing * -0.363106 )
+evaluate($y_44 = $spacing * 0.929294 )
+evaluate($z_44 = $spacing * 0.067576 )
+evaluate ($x_45 = $spacing * 0.147878 )
+evaluate($y_45 = $spacing * 0.960745 )
+evaluate($z_45 = $spacing * -0.234735 )
+evaluate ($x_46 = $spacing * 0.129418 )
+evaluate($y_46 = $spacing * 0.946284 )
+evaluate($z_46 = $spacing * 0.296308 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_47 b/src/haddock/modules/rigidbody/cns/trans_vector_47
new file mode 100644
index 000000000..f4e60fd5e
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_47
@@ -0,0 +1,141 @@
+evaluate ($x_1 = $spacing * 0.301013 )
+evaluate($y_1 = $spacing * -0.953520 )
+evaluate($z_1 = $spacing * -0.013808 )
+evaluate ($x_2 = $spacing * -0.187431 )
+evaluate($y_2 = $spacing * -0.957345 )
+evaluate($z_2 = $spacing * 0.219907 )
+evaluate ($x_3 = $spacing * -0.081980 )
+evaluate($y_3 = $spacing * -0.927594 )
+evaluate($z_3 = $spacing * -0.364484 )
+evaluate ($x_4 = $spacing * 0.339132 )
+evaluate($y_4 = $spacing * -0.814124 )
+evaluate($z_4 = $spacing * 0.471372 )
+evaluate ($x_5 = $spacing * -0.572178 )
+evaluate($y_5 = $spacing * -0.812420 )
+evaluate($z_5 = $spacing * -0.112187 )
+evaluate ($x_6 = $spacing * 0.490793 )
+evaluate($y_6 = $spacing * -0.755397 )
+evaluate($z_6 = $spacing * -0.434163 )
+evaluate ($x_7 = $spacing * -0.135419 )
+evaluate($y_7 = $spacing * -0.709092 )
+evaluate($z_7 = $spacing * 0.691990 )
+evaluate ($x_8 = $spacing * -0.414840 )
+evaluate($y_8 = $spacing * -0.645367 )
+evaluate($z_8 = $spacing * -0.641411 )
+evaluate ($x_9 = $spacing * 0.740952 )
+evaluate($y_9 = $spacing * -0.651693 )
+evaluate($z_9 = $spacing * 0.162130 )
+evaluate ($x_10 = $spacing * -0.640260 )
+evaluate($y_10 = $spacing * -0.661034 )
+evaluate($z_10 = $spacing * 0.391282 )
+evaluate ($x_11 = $spacing * 0.140479 )
+evaluate($y_11 = $spacing * -0.602148 )
+evaluate($z_11 = $spacing * -0.785929 )
+evaluate ($x_12 = $spacing * 0.371081 )
+evaluate($y_12 = $spacing * -0.450122 )
+evaluate($z_12 = $spacing * 0.812213 )
+evaluate ($x_13 = $spacing * -0.818320 )
+evaluate($y_13 = $spacing * -0.434725 )
+evaluate($z_13 = $spacing * -0.375987 )
+evaluate ($x_14 = $spacing * 0.862617 )
+evaluate($y_14 = $spacing * -0.421659 )
+evaluate($z_14 = $spacing * -0.279455 )
+evaluate ($x_15 = $spacing * -0.489097 )
+evaluate($y_15 = $spacing * -0.352060 )
+evaluate($z_15 = $spacing * 0.798021 )
+evaluate ($x_16 = $spacing * -0.218583 )
+evaluate($y_16 = $spacing * -0.256159 )
+evaluate($z_16 = $spacing * -0.941596 )
+evaluate ($x_17 = $spacing * 0.785417 )
+evaluate($y_17 = $spacing * -0.287664 )
+evaluate($z_17 = $spacing * 0.548059 )
+evaluate ($x_18 = $spacing * -0.941050 )
+evaluate($y_18 = $spacing * -0.320829 )
+evaluate($z_18 = $spacing * 0.107212 )
+evaluate ($x_19 = $spacing * 0.601243 )
+evaluate($y_19 = $spacing * -0.299932 )
+evaluate($z_19 = $spacing * -0.740640 )
+evaluate ($x_20 = $spacing * -0.015673 )
+evaluate($y_20 = $spacing * -0.183163 )
+evaluate($z_20 = $spacing * 0.982958 )
+evaluate ($x_21 = $spacing * -0.657191 )
+evaluate($y_21 = $spacing * -0.088202 )
+evaluate($z_21 = $spacing * -0.748545 )
+evaluate ($x_22 = $spacing * 0.987371 )
+evaluate($y_22 = $spacing * -0.087740 )
+evaluate($z_22 = $spacing * 0.131912 )
+evaluate ($x_23 = $spacing * -0.833756 )
+evaluate($y_23 = $spacing * -0.078908 )
+evaluate($z_23 = $spacing * 0.546465 )
+evaluate ($x_24 = $spacing * 0.219477 )
+evaluate($y_24 = $spacing * -0.000001 )
+evaluate($z_24 = $spacing * -0.975618 )
+evaluate ($x_25 = $spacing * 0.519400 )
+evaluate($y_25 = $spacing * 0.078903 )
+evaluate($z_25 = $spacing * 0.850881 )
+evaluate ($x_26 = $spacing * -0.948735 )
+evaluate($y_26 = $spacing * 0.087746 )
+evaluate($z_26 = $spacing * -0.303647 )
+evaluate ($x_27 = $spacing * 0.914446 )
+evaluate($y_27 = $spacing * 0.088204 )
+evaluate($z_27 = $spacing * -0.394979 )
+evaluate ($x_28 = $spacing * -0.406795 )
+evaluate($y_28 = $spacing * 0.183166 )
+evaluate($z_28 = $spacing * 0.894968 )
+evaluate ($x_29 = $spacing * -0.226127 )
+evaluate($y_29 = $spacing * 0.299926 )
+evaluate($z_29 = $spacing * -0.926775 )
+evaluate ($x_30 = $spacing * 0.804472 )
+evaluate($y_30 = $spacing * 0.320829 )
+evaluate($z_30 = $spacing * 0.499894 )
+evaluate ($x_31 = $spacing * -0.944459 )
+evaluate($y_31 = $spacing * 0.287665 )
+evaluate($z_31 = $spacing * 0.158888 )
+evaluate ($x_32 = $spacing * 0.600774 )
+evaluate($y_32 = $spacing * 0.256165 )
+evaluate($z_32 = $spacing * -0.757265 )
+evaluate ($x_33 = $spacing * 0.100212 )
+evaluate($y_33 = $spacing * 0.352057 )
+evaluate($z_33 = $spacing * 0.930598 )
+evaluate ($x_34 = $spacing * -0.659835 )
+evaluate($y_34 = $spacing * 0.421657 )
+evaluate($z_34 = $spacing * -0.621951 )
+evaluate ($x_35 = $spacing * 0.900501 )
+evaluate($y_35 = $spacing * 0.434722 )
+evaluate($z_35 = $spacing * 0.010692 )
+evaluate ($x_36 = $spacing * -0.683163 )
+evaluate($y_36 = $spacing * 0.450129 )
+evaluate($z_36 = $spacing * 0.575041 )
+evaluate ($x_37 = $spacing * 0.209639 )
+evaluate($y_37 = $spacing * 0.602149 )
+evaluate($z_37 = $spacing * -0.770369 )
+evaluate ($x_38 = $spacing * 0.411006 )
+evaluate($y_38 = $spacing * 0.661037 )
+evaluate($z_38 = $spacing * 0.627778 )
+evaluate ($x_39 = $spacing * -0.739004 )
+evaluate($y_39 = $spacing * 0.651688 )
+evaluate($z_39 = $spacing * -0.170812 )
+evaluate ($x_40 = $spacing * 0.649564 )
+evaluate($y_40 = $spacing * 0.645364 )
+evaluate($z_40 = $spacing * -0.401961 )
+evaluate ($x_41 = $spacing * -0.173984 )
+evaluate($y_41 = $spacing * 0.709091 )
+evaluate($z_41 = $spacing * 0.683315 )
+evaluate ($x_42 = $spacing * -0.257570 )
+evaluate($y_42 = $spacing * 0.755403 )
+evaluate($z_42 = $spacing * -0.602515 )
+evaluate ($x_43 = $spacing * 0.565095 )
+evaluate($y_43 = $spacing * 0.812421 )
+evaluate($z_43 = $spacing * 0.143666 )
+evaluate ($x_44 = $spacing * -0.508330 )
+evaluate($y_44 = $spacing * 0.814119 )
+evaluate($z_44 = $spacing * 0.280732 )
+evaluate ($x_45 = $spacing * 0.230170 )
+evaluate($y_45 = $spacing * 0.927595 )
+evaluate($z_45 = $spacing * -0.294261 )
+evaluate ($x_46 = $spacing * 0.075200 )
+evaluate($y_46 = $spacing * 0.957345 )
+evaluate($z_46 = $spacing * 0.278989 )
+evaluate ($x_47 = $spacing * -0.266091 )
+evaluate($y_47 = $spacing * 0.953521 )
+evaluate($z_47 = $spacing * -0.141398 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_48 b/src/haddock/modules/rigidbody/cns/trans_vector_48
new file mode 100644
index 000000000..f9ecbe3e8
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_48
@@ -0,0 +1,144 @@
+evaluate ($x_1 = $spacing * 0.349441 )
+evaluate($y_1 = $spacing * -0.936397 )
+evaluate($z_1 = $spacing * -0.032441 )
+evaluate ($x_2 = $spacing * -0.073703 )
+evaluate($y_2 = $spacing * -0.964431 )
+evaluate($z_2 = $spacing * 0.253853 )
+evaluate ($x_3 = $spacing * 0.045025 )
+evaluate($y_3 = $spacing * -0.894793 )
+evaluate($z_3 = $spacing * -0.444206 )
+evaluate ($x_4 = $spacing * 0.372356 )
+evaluate($y_4 = $spacing * -0.782926 )
+evaluate($z_4 = $spacing * 0.498376 )
+evaluate ($x_5 = $spacing * -0.377958 )
+evaluate($y_5 = $spacing * -0.912440 )
+evaluate($z_5 = $spacing * -0.156849 )
+evaluate ($x_6 = $spacing * 0.558954 )
+evaluate($y_6 = $spacing * -0.691121 )
+evaluate($z_6 = $spacing * -0.458172 )
+evaluate ($x_7 = $spacing * -0.186009 )
+evaluate($y_7 = $spacing * -0.699386 )
+evaluate($z_7 = $spacing * 0.690116 )
+evaluate ($x_8 = $spacing * -0.394520 )
+evaluate($y_8 = $spacing * -0.653985 )
+evaluate($z_8 = $spacing * -0.645491 )
+evaluate ($x_9 = $spacing * 0.751864 )
+evaluate($y_9 = $spacing * -0.648222 )
+evaluate($z_9 = $spacing * 0.120452 )
+evaluate ($x_10 = $spacing * -0.581217 )
+evaluate($y_10 = $spacing * -0.752223 )
+evaluate($z_10 = $spacing * 0.310398 )
+evaluate ($x_11 = $spacing * 0.166731 )
+evaluate($y_11 = $spacing * -0.550414 )
+evaluate($z_11 = $spacing * -0.818074 )
+evaluate ($x_12 = $spacing * 0.251851 )
+evaluate($y_12 = $spacing * -0.435730 )
+evaluate($z_12 = $spacing * 0.864124 )
+evaluate ($x_13 = $spacing * -0.770919 )
+evaluate($y_13 = $spacing * -0.587120 )
+evaluate($z_13 = $spacing * -0.246930 )
+evaluate ($x_14 = $spacing * 0.896379 )
+evaluate($y_14 = $spacing * -0.336532 )
+evaluate($z_14 = $spacing * -0.288533 )
+evaluate ($x_15 = $spacing * -0.625983 )
+evaluate($y_15 = $spacing * -0.356864 )
+evaluate($z_15 = $spacing * 0.693392 )
+evaluate ($x_16 = $spacing * -0.262332 )
+evaluate($y_16 = $spacing * -0.243734 )
+evaluate($z_16 = $spacing * -0.933689 )
+evaluate ($x_17 = $spacing * 0.724004 )
+evaluate($y_17 = $spacing * -0.359705 )
+evaluate($z_17 = $spacing * 0.588584 )
+evaluate ($x_18 = $spacing * -0.907130 )
+evaluate($y_18 = $spacing * -0.360489 )
+evaluate($z_18 = $spacing * 0.217170 )
+evaluate ($x_19 = $spacing * 0.616963 )
+evaluate($y_19 = $spacing * -0.227923 )
+evaluate($z_19 = $spacing * -0.753264 )
+evaluate ($x_20 = $spacing * -0.201458 )
+evaluate($y_20 = $spacing * -0.215667 )
+evaluate($z_20 = $spacing * 0.955459 )
+evaluate ($x_21 = $spacing * -0.732802 )
+evaluate($y_21 = $spacing * -0.210733 )
+evaluate($z_21 = $spacing * -0.646987 )
+evaluate ($x_22 = $spacing * 0.972553 )
+evaluate($y_22 = $spacing * -0.144928 )
+evaluate($z_22 = $spacing * 0.182037 )
+evaluate ($x_23 = $spacing * -0.872354 )
+evaluate($y_23 = $spacing * 0.075290 )
+evaluate($z_23 = $spacing * 0.483042 )
+evaluate ($x_24 = $spacing * 0.197766 )
+evaluate($y_24 = $spacing * -0.023671 )
+evaluate($z_24 = $spacing * -0.979963 )
+evaluate ($x_25 = $spacing * 0.477710 )
+evaluate($y_25 = $spacing * 0.023671 )
+evaluate($z_25 = $spacing * 0.878198 )
+evaluate ($x_26 = $spacing * -0.975949 )
+evaluate($y_26 = $spacing * -0.075290 )
+evaluate($z_26 = $spacing * -0.204583 )
+evaluate ($x_27 = $spacing * 0.875751 )
+evaluate($y_27 = $spacing * 0.144928 )
+evaluate($z_27 = $spacing * -0.460495 )
+evaluate ($x_28 = $spacing * -0.509656 )
+evaluate($y_28 = $spacing * 0.210733 )
+evaluate($z_28 = $spacing * 0.834171 )
+evaluate ($x_29 = $spacing * -0.474019 )
+evaluate($y_29 = $spacing * 0.215667 )
+evaluate($z_29 = $spacing * -0.853694 )
+evaluate ($x_30 = $spacing * 0.811509 )
+evaluate($y_30 = $spacing * 0.227923 )
+evaluate($z_30 = $spacing * 0.538056 )
+evaluate ($x_31 = $spacing * -0.930849 )
+evaluate($y_31 = $spacing * 0.360489 )
+evaluate($z_31 = $spacing * 0.059734 )
+evaluate ($x_32 = $spacing * 0.518455 )
+evaluate($y_32 = $spacing * 0.359705 )
+evaluate($z_32 = $spacing * -0.775768 )
+evaluate ($x_33 = $spacing * 0.024401 )
+evaluate($y_33 = $spacing * 0.243734 )
+evaluate($z_33 = $spacing * 0.969535 )
+evaluate ($x_34 = $spacing * -0.802489 )
+evaluate($y_34 = $spacing * 0.356864 )
+evaluate($z_34 = $spacing * -0.478184 )
+evaluate ($x_35 = $spacing * 0.941600 )
+evaluate($y_35 = $spacing * 0.336532 )
+evaluate($z_35 = $spacing * 0.011629 )
+evaluate ($x_36 = $spacing * -0.663948 )
+evaluate($y_36 = $spacing * 0.587120 )
+evaluate($z_36 = $spacing * 0.463102 )
+evaluate ($x_37 = $spacing * -0.013921 )
+evaluate($y_37 = $spacing * 0.435730 )
+evaluate($z_37 = $spacing * -0.899970 )
+evaluate ($x_38 = $spacing * 0.400356 )
+evaluate($y_38 = $spacing * 0.550414 )
+evaluate($z_38 = $spacing * 0.732639 )
+evaluate ($x_39 = $spacing * -0.646870 )
+evaluate($y_39 = $spacing * 0.752223 )
+evaluate($z_39 = $spacing * -0.125379 )
+evaluate ($x_40 = $spacing * 0.683003 )
+evaluate($y_40 = $spacing * 0.648222 )
+evaluate($z_40 = $spacing * -0.336624 )
+evaluate ($x_41 = $spacing * -0.186830 )
+evaluate($y_41 = $spacing * 0.653985 )
+evaluate($z_41 = $spacing * 0.733075 )
+evaluate ($x_42 = $spacing * -0.381078 )
+evaluate($y_42 = $spacing * 0.699386 )
+evaluate($z_42 = $spacing * -0.604680 )
+evaluate ($x_43 = $spacing * 0.669133 )
+evaluate($y_43 = $spacing * 0.691121 )
+evaluate($z_43 = $spacing * 0.273153 )
+evaluate ($x_44 = $spacing * -0.314970 )
+evaluate($y_44 = $spacing * 0.912440 )
+evaluate($z_44 = $spacing * 0.261243 )
+evaluate ($x_45 = $spacing * 0.208994 )
+evaluate($y_45 = $spacing * 0.782926 )
+evaluate($z_45 = $spacing * -0.585960 )
+evaluate ($x_46 = $spacing * 0.173901 )
+evaluate($y_46 = $spacing * 0.894793 )
+evaluate($z_46 = $spacing * 0.411223 )
+evaluate ($x_47 = $spacing * -0.145223 )
+evaluate($y_47 = $spacing * 0.964431 )
+evaluate($z_47 = $spacing * -0.220870 )
+evaluate ($x_48 = $spacing * 0.343488 )
+evaluate($y_48 = $spacing * 0.936397 )
+evaluate($z_48 = $spacing * -0.071954 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_49 b/src/haddock/modules/rigidbody/cns/trans_vector_49
new file mode 100644
index 000000000..cca5a130c
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_49
@@ -0,0 +1,147 @@
+evaluate ($x_1 = $spacing * 0.293897 )
+evaluate($y_1 = $spacing * -0.955739 )
+evaluate($z_1 = $spacing * -0.013701 )
+evaluate ($x_2 = $spacing * -0.165744 )
+evaluate($y_2 = $spacing * -0.958249 )
+evaluate($z_2 = $spacing * 0.233000 )
+evaluate ($x_3 = $spacing * -0.061716 )
+evaluate($y_3 = $spacing * -0.929284 )
+evaluate($z_3 = $spacing * -0.364173 )
+evaluate ($x_4 = $spacing * 0.351055 )
+evaluate($y_4 = $spacing * -0.813035 )
+evaluate($z_4 = $spacing * 0.464472 )
+evaluate ($x_5 = $spacing * -0.533868 )
+evaluate($y_5 = $spacing * -0.841248 )
+evaluate($z_5 = $spacing * -0.085363 )
+evaluate ($x_6 = $spacing * 0.492202 )
+evaluate($y_6 = $spacing * -0.753570 )
+evaluate($z_6 = $spacing * -0.435741 )
+evaluate ($x_7 = $spacing * -0.151505 )
+evaluate($y_7 = $spacing * -0.716332 )
+evaluate($z_7 = $spacing * 0.681113 )
+evaluate ($x_8 = $spacing * -0.402322 )
+evaluate($y_8 = $spacing * -0.677029 )
+evaluate($z_8 = $spacing * -0.616254 )
+evaluate ($x_9 = $spacing * 0.732601 )
+evaluate($y_9 = $spacing * -0.672523 )
+evaluate($z_9 = $spacing * 0.104923 )
+evaluate ($x_10 = $spacing * -0.635069 )
+evaluate($y_10 = $spacing * -0.662654 )
+evaluate($z_10 = $spacing * 0.396960 )
+evaluate ($x_11 = $spacing * 0.166798 )
+evaluate($y_11 = $spacing * -0.608214 )
+evaluate($z_11 = $spacing * -0.776051 )
+evaluate ($x_12 = $spacing * 0.293537 )
+evaluate($y_12 = $spacing * -0.478813 )
+evaluate($z_12 = $spacing * 0.827390 )
+evaluate ($x_13 = $spacing * -0.808156 )
+evaluate($y_13 = $spacing * -0.496600 )
+evaluate($z_13 = $spacing * -0.316658 )
+evaluate ($x_14 = $spacing * 0.847475 )
+evaluate($y_14 = $spacing * -0.408358 )
+evaluate($z_14 = $spacing * -0.339159 )
+evaluate ($x_15 = $spacing * -0.470051 )
+evaluate($y_15 = $spacing * -0.356202 )
+evaluate($z_15 = $spacing * 0.807572 )
+evaluate ($x_16 = $spacing * -0.198578 )
+evaluate($y_16 = $spacing * -0.310828 )
+evaluate($z_16 = $spacing * -0.929491 )
+evaluate ($x_17 = $spacing * 0.741476 )
+evaluate($y_17 = $spacing * -0.386837 )
+evaluate($z_17 = $spacing * 0.548243 )
+evaluate ($x_18 = $spacing * -0.935142 )
+evaluate($y_18 = $spacing * -0.327620 )
+evaluate($z_18 = $spacing * 0.134815 )
+evaluate ($x_19 = $spacing * 0.598209 )
+evaluate($y_19 = $spacing * -0.261020 )
+evaluate($z_19 = $spacing * -0.757637 )
+evaluate ($x_20 = $spacing * -0.025991 )
+evaluate($y_20 = $spacing * -0.136894 )
+evaluate($z_20 = $spacing * 0.990245 )
+evaluate ($x_21 = $spacing * -0.662878 )
+evaluate($y_21 = $spacing * -0.198512 )
+evaluate($z_21 = $spacing * -0.721932 )
+evaluate ($x_22 = $spacing * 0.979676 )
+evaluate($y_22 = $spacing * -0.178126 )
+evaluate($z_22 = $spacing * 0.092227 )
+evaluate ($x_23 = $spacing * -0.823204 )
+evaluate($y_23 = $spacing * -0.100896 )
+evaluate($z_23 = $spacing * 0.558708 )
+evaluate ($x_24 = $spacing * 0.227608 )
+evaluate($y_24 = $spacing * -0.020833 )
+evaluate($z_24 = $spacing * -0.973530 )
+evaluate ($x_25 = $spacing * 0.497181 )
+evaluate($y_25 = $spacing * -0.000000 )
+evaluate($z_25 = $spacing * 0.867647 )
+evaluate ($x_26 = $spacing * -0.955001 )
+evaluate($y_26 = $spacing * 0.020834 )
+evaluate($z_26 = $spacing * -0.295869 )
+evaluate ($x_27 = $spacing * 0.898259 )
+evaluate($y_27 = $spacing * 0.100896 )
+evaluate($z_27 = $spacing * -0.427728 )
+evaluate ($x_28 = $spacing * -0.415777 )
+evaluate($y_28 = $spacing * 0.178126 )
+evaluate($z_28 = $spacing * 0.891852 )
+evaluate ($x_29 = $spacing * -0.287684 )
+evaluate($y_29 = $spacing * 0.198512 )
+evaluate($z_29 = $spacing * -0.936926 )
+evaluate ($x_30 = $spacing * 0.867480 )
+evaluate($y_30 = $spacing * 0.136894 )
+evaluate($z_30 = $spacing * 0.478265 )
+evaluate ($x_31 = $spacing * -0.956123 )
+evaluate($y_31 = $spacing * 0.261020 )
+evaluate($z_31 = $spacing * 0.133030 )
+evaluate ($x_32 = $spacing * 0.589141 )
+evaluate($y_32 = $spacing * 0.327620 )
+evaluate($z_32 = $spacing * -0.738633 )
+evaluate ($x_33 = $spacing * 0.098093 )
+evaluate($y_33 = $spacing * 0.386837 )
+evaluate($z_33 = $spacing * 0.916916 )
+evaluate ($x_34 = $spacing * -0.701517 )
+evaluate($y_34 = $spacing * 0.310828 )
+evaluate($z_34 = $spacing * -0.641296 )
+evaluate ($x_35 = $spacing * 0.934405 )
+evaluate($y_35 = $spacing * 0.356202 )
+evaluate($z_35 = $spacing * 0.002787 )
+evaluate ($x_36 = $spacing * -0.721113 )
+evaluate($y_36 = $spacing * 0.408358 )
+evaluate($z_36 = $spacing * 0.559677 )
+evaluate ($x_37 = $spacing * 0.135424 )
+evaluate($y_37 = $spacing * 0.496600 )
+evaluate($z_37 = $spacing * -0.857350 )
+evaluate ($x_38 = $spacing * 0.565416 )
+evaluate($y_38 = $spacing * 0.478814 )
+evaluate($z_38 = $spacing * 0.671597 )
+evaluate ($x_39 = $spacing * -0.753878 )
+evaluate($y_39 = $spacing * 0.608214 )
+evaluate($z_39 = $spacing * -0.248482 )
+evaluate ($x_40 = $spacing * 0.663584 )
+evaluate($y_40 = $spacing * 0.662654 )
+evaluate($z_40 = $spacing * -0.347197 )
+evaluate ($x_41 = $spacing * -0.279897 )
+evaluate($y_41 = $spacing * 0.672523 )
+evaluate($z_41 = $spacing * 0.685107 )
+evaluate ($x_42 = $spacing * -0.328253 )
+evaluate($y_42 = $spacing * 0.677029 )
+evaluate($z_42 = $spacing * -0.658697 )
+evaluate ($x_43 = $spacing * 0.664238 )
+evaluate($y_43 = $spacing * 0.716332 )
+evaluate($z_43 = $spacing * 0.213674 )
+evaluate ($x_44 = $spacing * -0.624806 )
+evaluate($y_44 = $spacing * 0.753570 )
+evaluate($z_44 = $spacing * 0.204329 )
+evaluate ($x_45 = $spacing * 0.196288 )
+evaluate($y_45 = $spacing * 0.841248 )
+evaluate($z_45 = $spacing * -0.503759 )
+evaluate ($x_46 = $spacing * 0.223224 )
+evaluate($y_46 = $spacing * 0.813035 )
+evaluate($z_46 = $spacing * 0.537722 )
+evaluate ($x_47 = $spacing * -0.282987 )
+evaluate($y_47 = $spacing * 0.929284 )
+evaluate($z_47 = $spacing * -0.237379 )
+evaluate ($x_48 = $spacing * 0.284825 )
+evaluate($y_48 = $spacing * 0.958249 )
+evaluate($z_48 = $spacing * -0.025186 )
+evaluate ($x_49 = $spacing * -0.160421 )
+evaluate($y_49 = $spacing * 0.955739 )
+evaluate($z_49 = $spacing * 0.246633 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_5 b/src/haddock/modules/rigidbody/cns/trans_vector_5
new file mode 100644
index 000000000..99db8175d
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_5
@@ -0,0 +1,15 @@
+evaluate ($x_1 = $spacing * 0.575654 )
+evaluate($y_1 = $spacing * -0.816133 )
+evaluate($z_1 = $spacing * 0.050504 )
+evaluate ($x_2 = $spacing * -0.747791 )
+evaluate($y_2 = $spacing * -0.500440 )
+evaluate($z_2 = $spacing * 0.436312 )
+evaluate ($x_3 = $spacing * 0.087426 )
+evaluate($y_3 = $spacing * -0.000000 )
+evaluate($z_3 = $spacing * -0.996171 )
+evaluate ($x_4 = $spacing * 0.660362 )
+evaluate($y_4 = $spacing * 0.500440 )
+evaluate($z_4 = $spacing * 0.559894 )
+evaluate ($x_5 = $spacing * -0.575651 )
+evaluate($y_5 = $spacing * 0.816133 )
+evaluate($z_5 = $spacing * -0.050536 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_50 b/src/haddock/modules/rigidbody/cns/trans_vector_50
new file mode 100644
index 000000000..ff8a1e080
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_50
@@ -0,0 +1,150 @@
+evaluate ($x_1 = $spacing * 0.299090 )
+evaluate($y_1 = $spacing * -0.953812 )
+evaluate($z_1 = $spacing * -0.028053 )
+evaluate ($x_2 = $spacing * -0.161990 )
+evaluate($y_2 = $spacing * -0.970894 )
+evaluate($z_2 = $spacing * 0.176418 )
+evaluate ($x_3 = $spacing * -0.066782 )
+evaluate($y_3 = $spacing * -0.920579 )
+evaluate($z_3 = $spacing * -0.384804 )
+evaluate ($x_4 = $spacing * 0.358091 )
+evaluate($y_4 = $spacing * -0.810318 )
+evaluate($z_4 = $spacing * 0.463848 )
+evaluate ($x_5 = $spacing * -0.543554 )
+evaluate($y_5 = $spacing * -0.832348 )
+evaluate($z_5 = $spacing * -0.108383 )
+evaluate ($x_6 = $spacing * 0.474831 )
+evaluate($y_6 = $spacing * -0.752609 )
+evaluate($z_6 = $spacing * -0.456197 )
+evaluate ($x_7 = $spacing * -0.126244 )
+evaluate($y_7 = $spacing * -0.762443 )
+evaluate($z_7 = $spacing * 0.634620 )
+evaluate ($x_8 = $spacing * -0.405165 )
+evaluate($y_8 = $spacing * -0.658011 )
+evaluate($z_8 = $spacing * -0.634714 )
+evaluate ($x_9 = $spacing * 0.719693 )
+evaluate($y_9 = $spacing * -0.686362 )
+evaluate($z_9 = $spacing * 0.104640 )
+evaluate ($x_10 = $spacing * -0.588569 )
+evaluate($y_10 = $spacing * -0.685750 )
+evaluate($z_10 = $spacing * 0.428176 )
+evaluate ($x_11 = $spacing * 0.141756 )
+evaluate($y_11 = $spacing * -0.597518 )
+evaluate($z_11 = $spacing * -0.789226 )
+evaluate ($x_12 = $spacing * 0.242813 )
+evaluate($y_12 = $spacing * -0.471815 )
+evaluate($z_12 = $spacing * 0.847604 )
+evaluate ($x_13 = $spacing * -0.796579 )
+evaluate($y_13 = $spacing * -0.474999 )
+evaluate($z_13 = $spacing * -0.373948 )
+evaluate ($x_14 = $spacing * 0.841312 )
+evaluate($y_14 = $spacing * -0.430775 )
+evaluate($z_14 = $spacing * -0.326538 )
+evaluate ($x_15 = $spacing * -0.365000 )
+evaluate($y_15 = $spacing * -0.374727 )
+evaluate($z_15 = $spacing * 0.852265 )
+evaluate ($x_16 = $spacing * -0.237977 )
+evaluate($y_16 = $spacing * -0.283634 )
+evaluate($z_16 = $spacing * -0.928934 )
+evaluate ($x_17 = $spacing * 0.709918 )
+evaluate($y_17 = $spacing * -0.408579 )
+evaluate($z_17 = $spacing * 0.573655 )
+evaluate ($x_18 = $spacing * -0.889980 )
+evaluate($y_18 = $spacing * -0.439725 )
+evaluate($z_18 = $spacing * 0.120735 )
+evaluate ($x_19 = $spacing * 0.598437 )
+evaluate($y_19 = $spacing * -0.278944 )
+evaluate($z_19 = $spacing * -0.751042 )
+evaluate ($x_20 = $spacing * -0.009366 )
+evaluate($y_20 = $spacing * -0.048036 )
+evaluate($z_20 = $spacing * 0.998802 )
+evaluate ($x_21 = $spacing * -0.680136 )
+evaluate($y_21 = $spacing * -0.114605 )
+evaluate($z_21 = $spacing * -0.724073 )
+evaluate ($x_22 = $spacing * 0.966010 )
+evaluate($y_22 = $spacing * -0.223905 )
+evaluate($z_22 = $spacing * 0.129194 )
+evaluate ($x_23 = $spacing * -0.761964 )
+evaluate($y_23 = $spacing * -0.190712 )
+evaluate($z_23 = $spacing * 0.618902 )
+evaluate ($x_24 = $spacing * 0.212994 )
+evaluate($y_24 = $spacing * -0.061846 )
+evaluate($z_24 = $spacing * -0.975094 )
+evaluate ($x_25 = $spacing * 0.489135 )
+evaluate($y_25 = $spacing * -0.009350 )
+evaluate($z_25 = $spacing * 0.872158 )
+evaluate ($x_26 = $spacing * -0.955414 )
+evaluate($y_26 = $spacing * 0.009350 )
+evaluate($z_26 = $spacing * -0.295121 )
+evaluate ($x_27 = $spacing * 0.908642 )
+evaluate($y_27 = $spacing * 0.061846 )
+evaluate($z_27 = $spacing * -0.412970 )
+evaluate ($x_28 = $spacing * -0.445131 )
+evaluate($y_28 = $spacing * 0.190712 )
+evaluate($z_28 = $spacing * 0.874921 )
+evaluate ($x_29 = $spacing * -0.329130 )
+evaluate($y_29 = $spacing * 0.223905 )
+evaluate($z_29 = $spacing * -0.917355 )
+evaluate ($x_30 = $spacing * 0.850730 )
+evaluate($y_30 = $spacing * 0.114605 )
+evaluate($z_30 = $spacing * 0.512956 )
+evaluate ($x_31 = $spacing * -0.974574 )
+evaluate($y_31 = $spacing * 0.048036 )
+evaluate($z_31 = $spacing * 0.218858 )
+evaluate ($x_32 = $spacing * 0.608659 )
+evaluate($y_32 = $spacing * 0.278944 )
+evaluate($z_32 = $spacing * -0.742781 )
+evaluate ($x_33 = $spacing * 0.068810 )
+evaluate($y_33 = $spacing * 0.439725 )
+evaluate($z_33 = $spacing * 0.895493 )
+evaluate ($x_34 = $spacing * -0.709918 )
+evaluate($y_34 = $spacing * 0.408579 )
+evaluate($z_34 = $spacing * -0.573655 )
+evaluate ($x_35 = $spacing * 0.958194 )
+evaluate($y_35 = $spacing * 0.283634 )
+evaluate($z_35 = $spacing * 0.037641 )
+evaluate ($x_36 = $spacing * -0.756636 )
+evaluate($y_36 = $spacing * 0.374727 )
+evaluate($z_36 = $spacing * 0.535800 )
+evaluate ($x_37 = $spacing * 0.142624 )
+evaluate($y_37 = $spacing * 0.430775 )
+evaluate($z_37 = $spacing * -0.891118 )
+evaluate ($x_38 = $spacing * 0.532857 )
+evaluate($y_38 = $spacing * 0.474999 )
+evaluate($z_38 = $spacing * 0.700313 )
+evaluate ($x_39 = $spacing * -0.879691 )
+evaluate($y_39 = $spacing * 0.471815 )
+evaluate($z_39 = $spacing * -0.059445 )
+evaluate ($x_40 = $spacing * 0.741874 )
+evaluate($y_40 = $spacing * 0.597518 )
+evaluate($z_40 = $spacing * -0.304296 )
+evaluate ($x_41 = $spacing * -0.295061 )
+evaluate($y_41 = $spacing * 0.685750 )
+evaluate($z_41 = $spacing * 0.665347 )
+evaluate ($x_42 = $spacing * -0.253409 )
+evaluate($y_42 = $spacing * 0.686362 )
+evaluate($z_42 = $spacing * -0.681683 )
+evaluate ($x_43 = $spacing * 0.705633 )
+evaluate($y_43 = $spacing * 0.658011 )
+evaluate($z_43 = $spacing * 0.262875 )
+evaluate ($x_44 = $spacing * -0.593970 )
+evaluate($y_44 = $spacing * 0.762443 )
+evaluate($z_44 = $spacing * 0.256670 )
+evaluate ($x_45 = $spacing * 0.346338 )
+evaluate($y_45 = $spacing * 0.752609 )
+evaluate($z_45 = $spacing * -0.560027 )
+evaluate ($x_46 = $spacing * 0.220087 )
+evaluate($y_46 = $spacing * 0.832348 )
+evaluate($z_46 = $spacing * 0.508684 )
+evaluate ($x_47 = $spacing * -0.528692 )
+evaluate($y_47 = $spacing * 0.810318 )
+evaluate($z_47 = $spacing * -0.252724 )
+evaluate ($x_48 = $spacing * 0.390248 )
+evaluate($y_48 = $spacing * 0.920579 )
+evaluate($z_48 = $spacing * -0.015497 )
+evaluate ($x_49 = $spacing * -0.138475 )
+evaluate($y_49 = $spacing * 0.970894 )
+evaluate($z_49 = $spacing * 0.195419 )
+evaluate ($x_50 = $spacing * -0.035367 )
+evaluate($y_50 = $spacing * 0.953812 )
+evaluate($z_50 = $spacing * -0.298314 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_6 b/src/haddock/modules/rigidbody/cns/trans_vector_6
new file mode 100644
index 000000000..01a8663b5
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_6
@@ -0,0 +1,18 @@
+evaluate ($x_1 = $spacing * 0.734901 )
+evaluate($y_1 = $spacing * -0.678154 )
+evaluate($z_1 = $spacing * -0.005343 )
+evaluate ($x_2 = $spacing * -0.622947 )
+evaluate($y_2 = $spacing * -0.678147 )
+evaluate($z_2 = $spacing * 0.389940 )
+evaluate ($x_3 = $spacing * -0.268053 )
+evaluate($y_3 = $spacing * -0.283239 )
+evaluate($z_3 = $spacing * -0.920827 )
+evaluate ($x_4 = $spacing * 0.268063 )
+evaluate($y_4 = $spacing * 0.283239 )
+evaluate($z_4 = $spacing * 0.920825 )
+evaluate ($x_5 = $spacing * -0.734907 )
+evaluate($y_5 = $spacing * 0.678147 )
+evaluate($z_5 = $spacing * 0.005339 )
+evaluate ($x_6 = $spacing * 0.622944 )
+evaluate($y_6 = $spacing * 0.678154 )
+evaluate($z_6 = $spacing * -0.389934 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_7 b/src/haddock/modules/rigidbody/cns/trans_vector_7
new file mode 100644
index 000000000..13448c7a9
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_7
@@ -0,0 +1,21 @@
+evaluate ($x_1 = $spacing * 0.630545 )
+evaluate($y_1 = $spacing * -0.770433 )
+evaluate($z_1 = $spacing * -0.094055 )
+evaluate ($x_2 = $spacing * -0.641872 )
+evaluate($y_2 = $spacing * -0.588059 )
+evaluate($z_2 = $spacing * 0.492125 )
+evaluate ($x_3 = $spacing * -0.215812 )
+evaluate($y_3 = $spacing * -0.473463 )
+evaluate($z_3 = $spacing * -0.853966 )
+evaluate ($x_4 = $spacing * 0.608439 )
+evaluate($y_4 = $spacing * -0.000000 )
+evaluate($z_4 = $spacing * 0.793601 )
+evaluate ($x_5 = $spacing * -0.768662 )
+evaluate($y_5 = $spacing * 0.473463 )
+evaluate($z_5 = $spacing * -0.430106 )
+evaluate ($x_6 = $spacing * 0.641885 )
+evaluate($y_6 = $spacing * 0.588059 )
+evaluate($z_6 = $spacing * -0.492108 )
+evaluate ($x_7 = $spacing * -0.254522 )
+evaluate($y_7 = $spacing * 0.770433 )
+evaluate($z_7 = $spacing * 0.584510 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_8 b/src/haddock/modules/rigidbody/cns/trans_vector_8
new file mode 100644
index 000000000..6616657ef
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_8
@@ -0,0 +1,24 @@
+evaluate ($x_1 = $spacing * 0.418929 )
+evaluate($y_1 = $spacing * -0.900532 )
+evaluate($z_1 = $spacing * -0.116362 )
+evaluate ($x_2 = $spacing * -0.454808 )
+evaluate($y_2 = $spacing * -0.640327 )
+evaluate($z_2 = $spacing * 0.618976 )
+evaluate ($x_3 = $spacing * -0.101394 )
+evaluate($y_3 = $spacing * -0.272325 )
+evaluate($z_3 = $spacing * -0.956848 )
+evaluate ($x_4 = $spacing * 0.645983 )
+evaluate($y_4 = $spacing * 0.012051 )
+evaluate($z_4 = $spacing * 0.763257 )
+evaluate ($x_5 = $spacing * -0.975089 )
+evaluate($y_5 = $spacing * -0.012051 )
+evaluate($z_5 = $spacing * -0.221486 )
+evaluate ($x_6 = $spacing * 0.895887 )
+evaluate($y_6 = $spacing * 0.272325 )
+evaluate($z_6 = $spacing * -0.351036 )
+evaluate ($x_7 = $spacing * -0.339685 )
+evaluate($y_7 = $spacing * 0.640327 )
+evaluate($z_7 = $spacing * 0.688909 )
+evaluate ($x_8 = $spacing * -0.089822 )
+evaluate($y_8 = $spacing * 0.900532 )
+evaluate($z_8 = $spacing * -0.425410 )
diff --git a/src/haddock/modules/rigidbody/cns/trans_vector_9 b/src/haddock/modules/rigidbody/cns/trans_vector_9
new file mode 100644
index 000000000..6d1a70b1f
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/trans_vector_9
@@ -0,0 +1,27 @@
+evaluate ($x_1 = $spacing * 0.520089 )
+evaluate($y_1 = $spacing * -0.851243 )
+evaluate($z_1 = $spacing * -0.069943 )
+evaluate ($x_2 = $spacing * -0.450573 )
+evaluate($y_2 = $spacing * -0.734380 )
+evaluate($z_2 = $spacing * 0.507612 )
+evaluate ($x_3 = $spacing * -0.209633 )
+evaluate($y_3 = $spacing * -0.475251 )
+evaluate($z_3 = $spacing * -0.854512 )
+evaluate ($x_4 = $spacing * 0.579259 )
+evaluate($y_4 = $spacing * -0.129555 )
+evaluate($z_4 = $spacing * 0.804782 )
+evaluate ($x_5 = $spacing * -0.984713 )
+evaluate($y_5 = $spacing * 0.000000 )
+evaluate($z_5 = $spacing * -0.174182 )
+evaluate ($x_6 = $spacing * 0.820182 )
+evaluate($y_6 = $spacing * 0.129555 )
+evaluate($z_6 = $spacing * -0.557241 )
+evaluate ($x_7 = $spacing * -0.490043 )
+evaluate($y_7 = $spacing * 0.475251 )
+evaluate($z_7 = $spacing * 0.730749 )
+evaluate ($x_8 = $spacing * -0.249103 )
+evaluate($y_8 = $spacing * 0.734380 )
+evaluate($z_8 = $spacing * -0.631375 )
+evaluate ($x_9 = $spacing * 0.464538 )
+evaluate($y_9 = $spacing * 0.851243 )
+evaluate($z_9 = $spacing * 0.244110 )
diff --git a/src/haddock/modules/rigidbody/cns/water_rest.cns b/src/haddock/modules/rigidbody/cns/water_rest.cns
new file mode 100644
index 000000000..e79764e8c
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/water_rest.cns
@@ -0,0 +1,46 @@
+! water_rest.cns
+! Define restraints between interfacial water molecules and highly solvated
+! amino-acids
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+! This script define distance restraints between water molecule and amino-acids
+! often found to be involved in water-mediated contacts
+! See van Dijk and Bonvin, Bioinformatics 2006
+!
+
+evaluate ($nchain=0)
+while ($nchain < $data.ncomponents) loop nloop1
+ evaluate ($nchain = $nchain + 1)
+ evaluate ($watersegname_$nchain="WA" + encode($nchain))
+end loop nloop1
+
+
+if ($data.waterdock eq true) then
+
+ if ($data.solvate_method eq "restraints") then
+ evaluate ($nchain=0)
+ while ($nchain < $data.ncomponents) loop nloop2
+ evaluate ($nchain = $nchain + 1)
+ noe class amwa end
+ for $atom_id in id ((resn WAT or resn HOH) and name OH2 and segid $watersegname_$nchain and not store5) loop waterrestraint
+ noe
+ assi (segid $toppar.prot_segid_$nchain and
+ (resn arg or resn asn or resn asp or resn gln or resn glu or resn his*
+ or resn lys or resn pro or resn ser or resn thr or resn tyr)
+ and ((id $atom_id) around $data.water_restraint_cutoff))
+ (id $atom_id) $data.water_restraint_cutoff $data.water_restraint_cutoff 0.0
+ end
+ end loop waterrestraint
+ end loop nloop2
+ evaluate($amwa_scale = $data.water_restraint_scale)
+ noe scale amwa $amwa_scale end
+ end if
+
+end if
diff --git a/src/haddock/modules/rigidbody/cns/waterdock_mini.cns b/src/haddock/modules/rigidbody/cns/waterdock_mini.cns
new file mode 100644
index 000000000..4030bcb59
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/waterdock_mini.cns
@@ -0,0 +1,75 @@
+! waterdock_mini.cns
+! Minimize water molecules in solvated docking
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+ minimize rigid
+ eval ($nchain1 = 0)
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ group (segid $Toppar.prot_segid_$nchain1 and not (resn WAT or resn HOH or resn TIP*))
+ translation=true
+ end loop nloop1
+ for $id in id ((resn WAT or resn HOH or resn TIP*) and name OH2 and (attr store5 ne 1)) loop miniwater
+ group (byres(id $id))
+ end loop miniwater
+ translation=$data.transwater
+ nstep 100
+ nprint 10
+ end
+ energy end
+
+ !store5 is what is to be removed
+ !store4 is used to determine what is at interface
+ eval ($surfcutoff = $data.water_surfcutoff)
+ do (store4 = 0) (all)
+
+ eval($nchain1 = 0)
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ do (store4 = store4 + 1) (name oh2 and ((segid $Toppar.prot_segid_$nchain1) around $surfcutoff))
+ end loop nloop1
+
+ !an interfacial water should have at least store4=2
+ do (store4 = 0) (attribute store4 < 2)
+ do (store4 = 1) (attribute store4 > 0)
+ do (store5 = 1) ((attr store5 = 1) or (name oh2 and (not resn TIP*) and (attr store4 ne 1)))
+ do (store5 = 1) (byres (attr store5 = 1))
+ do (store5 = 0) (resn TIP*)
+
+ !"removing" of water: interaction weight 0
+ igroup interaction (not all) (not all) end
+
+ igroup
+ eval($nchain1 = 0)
+
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ eval($nchain2 = $nchain1 )
+ while ($nchain2 < $data.ncomponents) loop nloop2
+ eval($nchain2 = $nchain2 + 1)
+ interaction (segid $Toppar.prot_segid_$nchain1)
+ (segid $Toppar.prot_segid_$nchain2) weight * 1.0 vdw $kinter elec $kinter end
+ end loop nloop2
+ interaction ((resn WAT or resn HOH or resn TIP*) and (attr store5 ne 1)) (segid $Toppar.prot_segid_$nchain1) weight * 1.0 end
+ end loop nloop1
+
+ interaction ((resn WAT or resn HOH or resn TIP*) and (attr store5 ne 1))
+ ((resn WAT or resn HOH or resn TIP*) and (attr store5 ne 1)) weight * 1.0 end
+ interaction (attr store5 = 1) (all) weight * 0.0 end
+ interaction (resn DUM) (not resn DUM) weight * 0.0 end
+ interaction (resn SHA) (not resn SHA) weight * 0.0 end
+ end
+
+ if ($data.solvate_method eq "restraints") then
+ noe reset end
+ !read again the NOE data
+! @RUN:read_noes.cns(Iteration=$Iteration; Data=$Data; count=$count)
+ @RUN:read_noes.cns
+ end if
diff --git a/src/haddock/modules/rigidbody/cns/waterdock_remove-water.cns b/src/haddock/modules/rigidbody/cns/waterdock_remove-water.cns
new file mode 100644
index 000000000..6d554a15c
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/waterdock_remove-water.cns
@@ -0,0 +1,69 @@
+! waterdock_remove-water.cns
+! MC-based removal of waters in solvated docking
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+ !store5 contains the waters that are to be "removed"
+ ident (store5) (not all)
+
+ ident (store5) ((resn WAT or resn HOH))
+
+ !count number of waters
+ show sum(1) ((resn WAT or resn HOH) and name OH2)
+ eval ($watercount=$result)
+
+ !determine how many of those to keep
+ eval ($randfrac = random(1.0))
+ eval ($randfrac = $randfrac * $data.water_randfrac)
+ eval ($fractionkeep =$data.water_tokeep + $randfrac)
+ eval ($tokeep = $fractionkeep * $watercount)
+
+ display info: watercount $watercount
+ display info: tokeep $tokeep
+ !for each nrig value, different waters are "removed"
+ for $atom_id in id ((resn WAT or resn HOH) and name OH2) loop loop2
+ eval ($r = random(1.0) * $watercount)
+ display info: r-value $r
+ if ($r > $tokeep) then
+ ident (store5) (store5 or id $atom_id)
+ end if
+ end loop loop2
+
+ ident (store5) (byres store5)
+
+ !"removing" of water: interaction weight 0
+ igroup interaction (not all) (not all) end
+
+ igroup
+ eval($nchain1 = 0)
+
+ while ($nchain1 < $data.ncomponents) loop nloop1
+ eval($nchain1 = $nchain1 + 1)
+ eval($nchain2 = $nchain1 )
+ while ($nchain2 < $data.ncomponents) loop nloop2
+ eval($nchain2 = $nchain2 + 1)
+ interaction (segid $Toppar.prot_segid_$nchain1)
+ (segid $Toppar.prot_segid_$nchain2) weight * 1.0 vdw $kinter elec $kinter end
+ end loop nloop2
+ interaction ((resn WAT or resn HOH or resn TIP*) and not store5) (segid $Toppar.prot_segid_$nchain1) weight * 1.0 end
+ end loop nloop1
+
+ interaction ((resn WAT or resn HOH or resn TIP*) and not store5)
+ ((resn WAT or resn HOH or resn TIP*) and not store5) weight * 1.0 end
+ interaction (store5) (all) weight * 0.0 end
+ interaction (resn DUM) (not resn DUM) weight * 0.0 end
+ interaction (resn SHA) (not resn SHA) weight * 0.0 end
+ end
+
+ if ($data.solvate_method eq "restraints") then
+ noe reset end
+ !read again the NOE data
+! @RUN:read_noes.cns(Iteration=$Iteration; Data=$Data; count=$count)
+ @RUN:read_noes.cns
+ end if
diff --git a/src/haddock/modules/rigidbody/cns/zrestraining.cns b/src/haddock/modules/rigidbody/cns/zrestraining.cns
new file mode 100644
index 000000000..9422c24c0
--- /dev/null
+++ b/src/haddock/modules/rigidbody/cns/zrestraining.cns
@@ -0,0 +1,37 @@
+! zrestraining.cns
+! Define membrane positioning restraints
+!
+! ***********************************************************************
+! * Copyright 2003-2018 Alexandre Bonvin, Utrecht University. *
+! * All rights reserved. *
+! * This code is part of the HADDOCK software and governed by its *
+! * license. Please see the LICENSE file that should have been included *
+! * as part of this package. *
+! ***********************************************************************
+!
+if ($Data.flags.zres eq true) then
+
+ evaluate ($zup = $Data.zresmax)
+ evaluate ($zlo = $Data.zresmin)
+ rest zhar zmax=$zup zmin=$zlo expo=2 end
+
+ eval ($ncount = 0)
+ while ($ncount < $data.numzres) loop zres
+
+ eval ($ncount = $ncount + 1)
+ evaluate ($istart = decode($Toppar.zres_sta_$ncount))
+ evaluate ($iend = decode($Toppar.zres_end_$ncount))
+ evaluate ($chain = $Toppar.zres_seg_$ncount)
+ evaluate ($type = $Toppar.zres_type_$ncount)
+
+ if ($type eq "outside") then
+ evaluate ($zfconst = - $Data.kzres)
+ else
+ evaluate ($zfconst = $Data.kzres)
+ end if
+
+ do (zharm = $zfconst) (segid $chain and resid $istart:$iend)
+
+ end loop zresloop
+
+end if
diff --git a/src/haddock/modules/rigidbody/default.py b/src/haddock/modules/rigidbody/default.py
new file mode 100644
index 000000000..ee1ba3249
--- /dev/null
+++ b/src/haddock/modules/rigidbody/default.py
@@ -0,0 +1,117 @@
+"""HADDOCK3 rigid-body docking module"""
+import logging
+from os import linesep
+from pathlib import Path
+from haddock.modules import BaseHaddockModule
+from haddock.cns.engine import CNSJob, CNSEngine
+from haddock.cns.util import generate_default_header, load_ambig
+from haddock.cns.util import load_workflow_params, prepare_multiple_input
+from haddock.ontology import Format, ModuleIO, PDBFile
+
+logger = logging.getLogger(__name__)
+
+
+def generate_docking(identifier, input_files, step_path, recipe_str, defaults, ambig=None):
+ """Generate the .inp file that will run the docking."""
+ # prepare the CNS header that will read the input
+
+ # read the default parameters
+ default_params = load_workflow_params(defaults)
+ param, top, link, topology_protonation, \
+ trans_vec, tensor, scatter, \
+ axis, water_box = generate_default_header()
+
+ # input_files is the ontology, unwrap it
+ pdb_list = []
+ psf_list = []
+ for element in input_files:
+ pdb = Path(element.path, element.file_name)
+ psf = Path(element.path, element.topology.file_name)
+
+ pdb_list.append(str(pdb))
+ psf_list.append(str(psf))
+
+ input_str = prepare_multiple_input(pdb_list, psf_list)
+
+ if ambig:
+ ambig_str = load_ambig(ambig)
+ else:
+ ambig_str = ""
+
+ output_pdb_filename = step_path / f'rigidbody_{identifier}.pdb'
+ output = f"{linesep}! Output structure{linesep}"
+ output += (f"eval ($output_pdb_filename="
+ f" \"{output_pdb_filename}\"){linesep}")
+ inp = default_params + param + top + input_str + output \
+ + topology_protonation + ambig_str + recipe_str
+
+ inp_file = step_path / f'rigidbody_{identifier}.inp'
+ with open(inp_file, 'w') as fh:
+ fh.write(inp)
+
+ return inp_file
+
+
+class HaddockModule(BaseHaddockModule):
+
+ def __init__(self, stream, order, path):
+ self.stream = stream
+ recipe_path = Path(__file__).resolve().parent.absolute()
+ cns_script = recipe_path / "cns" / "rigidbody.cns"
+ defaults = recipe_path / "cns" / "rigidbody.toml"
+ super().__init__(order, path, cns_script, defaults)
+
+ def run(self, module_information):
+ logger.info("Running [rigidbody] module")
+
+ # Pool of jobs to be executed by the CNS engine
+ jobs = []
+
+ # Get the models generated in previous step
+ models_to_dock = [p for p in self.previous_io.output if p.file_type == Format.PDB]
+
+ ambig_f = None
+ if 'ambig' in module_information:
+ ambig_f = module_information['ambig']
+
+ # xSampling
+ structure_list = []
+ for idx in range(module_information['sampling']):
+ inp_file = generate_docking(idx,
+ models_to_dock,
+ self.path,
+ self.recipe_str,
+ self.defaults,
+ ambig_f)
+
+ out_file = self.path / f"rigidbody_{idx}.out"
+ structure_file = self.path / f"rigidbody_{idx}.pdb"
+ structure_list.append(structure_file)
+
+ job = CNSJob(inp_file, out_file, cns_folder=self.cns_folder_path)
+
+ jobs.append(job)
+
+ # Run CNS engine
+ logger.info(f"Running CNS engine with {len(jobs)} jobs")
+ engine = CNSEngine(jobs)
+ engine.run()
+ logger.info("CNS engine has finished")
+
+ # Check for generated output, fail it not all expected files are found
+ expected = []
+ not_found = []
+ for model in structure_list:
+ if not model.exists():
+ not_found.append(model.name)
+ pdb = PDBFile(model, path=self.path)
+ expected.append(pdb)
+ if not_found:
+ self.finish_with_error("Several files were not generated:"
+ f" {not_found}")
+
+ # Save module information
+ io = ModuleIO()
+ io.add(structure_list)
+ io.add(expected, "o")
+ io.save(self.path)
diff --git a/src/haddock/modules/scoring/default.py b/src/haddock/modules/scoring/default.py
index 5ce5c4e81..d9abd6759 100644
--- a/src/haddock/modules/scoring/default.py
+++ b/src/haddock/modules/scoring/default.py
@@ -4,8 +4,8 @@
from pathlib import Path
from haddock.modules import BaseHaddockModule
from haddock.cns.engine import CNSJob, CNSEngine
-from haddock.cns.util import load_recipe_params, prepare_input
-from haddock.cns.topology import get_topology_header
+from haddock.cns.util import (generate_default_header, load_workflow_params,
+ prepare_single_input)
from haddock.ontology import Format, ModuleIO, PDBFile
@@ -13,9 +13,10 @@
def generate_scoring(model, course_path, recipe_str, defaults):
- general_param = load_recipe_params(defaults)
+ general_param = load_workflow_params(defaults)
- param, top, _, topology_protonation, _, _, _, _, _ = get_topology_header()
+ param, top, _, topology_protonation, _, _, _, _, _ = \
+ generate_default_header()
output_pdb_filename = course_path / Path(model.file_name)
input_abs_path = Path(model.path).resolve().absolute()
@@ -28,7 +29,7 @@ def generate_scoring(model, course_path, recipe_str, defaults):
output += (f"eval ($output_pdb_filename="
f" \"{output_pdb_filename}\"){linesep}")
- input_str = prepare_input(str(input_pdb_filename), input_abs_path)
+ input_str = prepare_single_input(str(input_pdb_filename))
inp = general_param + param + top + input_str + output \
+ topology_protonation + recipe_str
diff --git a/src/haddock/modules/topology/default.py b/src/haddock/modules/topology/default.py
index 83e2e109d..14d8216d6 100644
--- a/src/haddock/modules/topology/default.py
+++ b/src/haddock/modules/topology/default.py
@@ -5,16 +5,45 @@
from haddock.modules import BaseHaddockModule
from haddock.structure import Molecule
from haddock.pdbutil import PDBFactory
-from haddock.cns.topology import generate_topology
from haddock.cns.engine import CNSJob, CNSEngine
+from haddock.cns.util import (load_workflow_params, generate_default_header,
+ prepare_output, prepare_single_input)
from haddock.ontology import ModuleIO, Format, PDBFile, TopologyFile
from haddock.error import StepError
from haddock.defaults import TOPOLOGY_PATH
-
logger = logging.getLogger(__name__)
+def generate_topology(input_pdb, step_path, recipe_str, defaults,
+ protonation=None):
+ """Generate a HADDOCK topology file from input_pdb"""
+ general_param = load_workflow_params(defaults)
+
+ param, top, link, topology_protonation, \
+ trans_vec, tensor, scatter, \
+ axis, water_box = generate_default_header(protonation)
+
+ abs_path = input_pdb.resolve().parent.absolute()
+ output_pdb_filename = abs_path / (f'{input_pdb.stem}_'
+ f'haddock{input_pdb.suffix}')
+ output_psf_filename = abs_path / (f'{input_pdb.stem}_'
+ f'haddock.{Format.TOPOLOGY}')
+ output = prepare_output(output_psf_filename, output_pdb_filename)
+
+ input_str = prepare_single_input(str(input_pdb.resolve().absolute()))
+
+ inp = general_param + param + top + input_str + output + link \
+ + topology_protonation + trans_vec + tensor + scatter + axis \
+ + water_box + recipe_str
+
+ output_inp_filename = abs_path / f'{input_pdb.stem}.{Format.CNS_INPUT}'
+ with open(output_inp_filename, 'w') as output_handler:
+ output_handler.write(inp)
+
+ return output_inp_filename
+
+
class HaddockModule(BaseHaddockModule):
def __init__(self, stream, order, path):
@@ -38,6 +67,7 @@ def run(self, module_information):
except StepError as re:
self.finish_with_error(re)
+ models = []
for order, molecule in enumerate(molecules):
logger.info(f"{order+1} - {molecule.file_name}")
@@ -47,11 +77,13 @@ def run(self, module_information):
# Split models
logger.info(f"Split models if needed for {step_molecule_path}")
- models = sorted(PDBFactory.split_ensemble(step_molecule_path))
+ ens = PDBFactory.split_ensemble(step_molecule_path)
+ splited_models = sorted(ens)
# Sanitize the different PDB files
- for model in models:
+ for model in splited_models:
logger.info(f"Sanitizing molecule {model.name}")
+ models.append(model)
PDBFactory.sanitize(model, overwrite=True)
# Prepare generation of topologies jobs
@@ -72,43 +104,42 @@ def run(self, module_information):
jobs.append(job)
- # Run CNS engine
- logger.info(f"Running CNS engine with {len(jobs)} jobs")
- engine = CNSEngine(jobs)
- engine.run()
- logger.info("CNS engine has finished")
-
- # Check for generated output, fail it not all expected files
- # are found
- expected = []
- not_found = []
- for model in models:
- model_name = model.stem
- processed_pdb = (self.path /
- f"{model_name}_haddock.{Format.PDB}")
- if not processed_pdb.is_file():
- not_found.append(processed_pdb.name)
- processed_topology = (self.path /
- f"{model_name}_haddock"
- f".{Format.TOPOLOGY}")
- if not processed_topology.is_file():
- not_found.append(processed_topology.name)
- topology = TopologyFile(processed_topology,
- path=(self.path / TOPOLOGY_PATH))
- expected.append(topology)
- expected.append(PDBFile(processed_pdb,
- topology,
- path=(self.path / TOPOLOGY_PATH)))
- if not_found:
- self.finish_with_error("Several files were not generated:"
- f" {not_found}")
-
- # Save module information
- io = ModuleIO()
- for model in models:
- io.add(PDBFile(model))
- io.add(expected, "o")
- io.save(self.path)
+ # Run CNS engine
+ logger.info(f"Running CNS engine with {len(jobs)} jobs")
+ engine = CNSEngine(jobs)
+ engine.run()
+ logger.info("CNS engine has finished")
+
+ # Check for generated output, fail it not all expected files
+ # are found
+ expected = []
+ not_found = []
+ for model in models:
+ model_name = model.stem
+ processed_pdb = (self.path / f"{model_name}_haddock.{Format.PDB}")
+ if not processed_pdb.is_file():
+ not_found.append(processed_pdb.name)
+ processed_topology = (self.path /
+ f"{model_name}_haddock"
+ f".{Format.TOPOLOGY}")
+ if not processed_topology.is_file():
+ not_found.append(processed_topology.name)
+ topology = TopologyFile(processed_topology,
+ path=(self.path / TOPOLOGY_PATH))
+ expected.append(topology)
+ expected.append(PDBFile(processed_pdb,
+ topology,
+ path=(self.path / TOPOLOGY_PATH)))
+ if not_found:
+ self.finish_with_error("Several files were not generated:"
+ f" {not_found}")
+
+ # Save module information
+ io = ModuleIO()
+ for model in models:
+ io.add(PDBFile(model))
+ io.add(expected, "o")
+ io.save(self.path)
def get_input_molecules(self):
"""Get input molecules from the data stream."""