USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 221 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : B 34 THR OG1 : rot 180:sc= -0.0733 USER MOD Single : B 36 GLN :FLIP amide:sc= -1.03 F(o=-1.9,f=-1) USER MOD Single : B 40 ASN : amide:sc= -0.815 K(o=-0.81,f=-1.8) USER MOD Single : B 49 GLN : amide:sc= -0.147 X(o=-0.15,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1106 N ASP B 33 8.755 2.594 8.490 1.00 0.00 N ATOM 1107 CA ASP B 33 7.657 2.268 7.568 1.00 0.00 C ATOM 1108 C ASP B 33 7.609 3.266 6.419 1.00 0.00 C ATOM 1109 O ASP B 33 8.316 4.271 6.441 1.00 0.00 O ATOM 1110 CB ASP B 33 6.330 2.297 8.321 1.00 0.00 C ATOM 1111 CG ASP B 33 6.351 1.336 9.500 1.00 0.00 C ATOM 1112 OD1 ASP B 33 6.173 1.772 10.635 1.00 0.00 O ATOM 1113 OD2 ASP B 33 6.574 0.025 9.194 1.00 0.00 O ATOM 0 HA ASP B 33 7.829 1.271 7.161 1.00 0.00 H new ATOM 0 HB2 ASP B 33 6.131 3.308 8.675 1.00 0.00 H new ATOM 0 HB3 ASP B 33 5.518 2.031 7.644 1.00 0.00 H new ATOM 1121 N THR B 34 6.769 2.985 5.418 1.00 0.00 N ATOM 1122 CA THR B 34 6.586 3.870 4.283 1.00 0.00 C ATOM 1123 C THR B 34 5.214 3.598 3.676 1.00 0.00 C ATOM 1124 O THR B 34 4.505 2.705 4.134 1.00 0.00 O ATOM 1125 CB THR B 34 7.729 3.652 3.279 1.00 0.00 C ATOM 1126 OG1 THR B 34 7.580 4.550 2.201 1.00 0.00 O ATOM 1127 CG2 THR B 34 7.758 2.232 2.705 1.00 0.00 C ATOM 0 H THR B 34 6.202 2.138 5.379 1.00 0.00 H new ATOM 0 HA THR B 34 6.620 4.917 4.586 1.00 0.00 H new ATOM 0 HB THR B 34 8.659 3.818 3.823 1.00 0.00 H new ATOM 0 HG1 THR B 34 8.308 4.415 1.560 1.00 0.00 H new ATOM 0 HG21 THR B 34 8.587 2.140 2.003 1.00 0.00 H new ATOM 0 HG22 THR B 34 7.888 1.515 3.515 1.00 0.00 H new ATOM 0 HG23 THR B 34 6.820 2.029 2.188 1.00 0.00 H new ATOM 1135 N ARG B 35 4.826 4.390 2.672 1.00 0.00 N ATOM 1136 CA ARG B 35 3.496 4.321 2.096 1.00 0.00 C ATOM 1137 C ARG B 35 3.202 2.901 1.630 1.00 0.00 C ATOM 1138 O ARG B 35 2.136 2.364 1.921 1.00 0.00 O ATOM 1139 CB ARG B 35 3.401 5.287 0.913 1.00 0.00 C ATOM 1140 CG ARG B 35 3.597 6.745 1.343 1.00 0.00 C ATOM 1141 CD ARG B 35 3.352 7.687 0.163 1.00 0.00 C ATOM 1142 NE ARG B 35 3.622 9.079 0.529 1.00 0.00 N ATOM 1143 CZ ARG B 35 4.850 9.611 0.629 1.00 0.00 C ATOM 1144 NH1 ARG B 35 5.941 8.864 0.408 1.00 0.00 N ATOM 1145 NH2 ARG B 35 4.986 10.904 0.954 1.00 0.00 N ATOM 0 H ARG B 35 5.429 5.092 2.243 1.00 0.00 H new ATOM 0 HA ARG B 35 2.763 4.602 2.852 1.00 0.00 H new ATOM 0 HB2 ARG B 35 4.154 5.024 0.170 1.00 0.00 H new ATOM 0 HB3 ARG B 35 2.428 5.178 0.434 1.00 0.00 H new ATOM 0 HG2 ARG B 35 2.913 6.986 2.157 1.00 0.00 H new ATOM 0 HG3 ARG B 35 4.608 6.885 1.725 1.00 0.00 H new ATOM 0 HD2 ARG B 35 3.988 7.399 -0.674 1.00 0.00 H new ATOM 0 HD3 ARG B 35 2.320 7.591 -0.174 1.00 0.00 H new ATOM 0 HE ARG B 35 2.824 9.684 0.721 1.00 0.00 H new ATOM 0 HH11 ARG B 35 5.843 7.879 0.161 1.00 0.00 H new ATOM 0 HH12 ARG B 35 6.869 9.280 0.487 1.00 0.00 H new ATOM 0 HH21 ARG B 35 4.159 11.477 1.124 1.00 0.00 H new ATOM 0 HH22 ARG B 35 5.916 11.315 1.032 1.00 0.00 H new ATOM 1159 N GLN B 36 4.143 2.289 0.906 1.00 0.00 N ATOM 1160 CA GLN B 36 3.945 0.947 0.394 1.00 0.00 C ATOM 1161 C GLN B 36 3.761 -0.009 1.563 1.00 0.00 C ATOM 1162 O GLN B 36 2.686 -0.585 1.711 1.00 0.00 O ATOM 1163 CB GLN B 36 5.151 0.520 -0.448 1.00 0.00 C ATOM 1164 CG GLN B 36 5.190 1.180 -1.830 1.00 0.00 C ATOM 1165 CD GLN B 36 5.313 2.696 -1.752 1.00 0.00 C ATOM 1166 OE1 GLN B 36 6.353 3.179 -1.068 1.00 0.00 O flip ATOM 1167 NE2 GLN B 36 4.483 3.417 -2.302 1.00 0.00 N flip ATOM 0 H GLN B 36 5.043 2.706 0.667 1.00 0.00 H new ATOM 0 HA GLN B 36 3.057 0.927 -0.238 1.00 0.00 H new ATOM 0 HB2 GLN B 36 6.066 0.766 0.090 1.00 0.00 H new ATOM 0 HB3 GLN B 36 5.134 -0.563 -0.571 1.00 0.00 H new ATOM 0 HG2 GLN B 36 6.031 0.780 -2.396 1.00 0.00 H new ATOM 0 HG3 GLN B 36 4.284 0.920 -2.378 1.00 0.00 H new ATOM 0 HE21 GLN B 36 3.705 3.001 -2.814 1.00 0.00 H new ATOM 0 HE22 GLN B 36 4.572 4.432 -2.247 1.00 0.00 H new ATOM 1176 N ALA B 37 4.805 -0.178 2.382 1.00 0.00 N ATOM 1177 CA ALA B 37 4.768 -1.064 3.532 1.00 0.00 C ATOM 1178 C ALA B 37 3.536 -0.765 4.373 1.00 0.00 C ATOM 1179 O ALA B 37 2.966 -1.665 4.986 1.00 0.00 O ATOM 1180 CB ALA B 37 6.032 -0.860 4.362 1.00 0.00 C ATOM 0 H ALA B 37 5.697 0.300 2.259 1.00 0.00 H new ATOM 0 HA ALA B 37 4.719 -2.100 3.196 1.00 0.00 H new ATOM 0 HB1 ALA B 37 6.010 -1.523 5.227 1.00 0.00 H new ATOM 0 HB2 ALA B 37 6.907 -1.087 3.753 1.00 0.00 H new ATOM 0 HB3 ALA B 37 6.083 0.175 4.699 1.00 0.00 H new ATOM 1186 N ARG B 38 3.105 0.497 4.371 1.00 0.00 N ATOM 1187 CA ARG B 38 1.885 0.875 5.052 1.00 0.00 C ATOM 1188 C ARG B 38 0.705 0.288 4.291 1.00 0.00 C ATOM 1189 O ARG B 38 0.022 -0.597 4.800 1.00 0.00 O ATOM 1190 CB ARG B 38 1.796 2.402 5.117 1.00 0.00 C ATOM 1191 CG ARG B 38 0.582 2.870 5.929 1.00 0.00 C ATOM 1192 CD ARG B 38 0.544 4.394 6.042 1.00 0.00 C ATOM 1193 NE ARG B 38 1.654 4.905 6.847 1.00 0.00 N ATOM 1194 CZ ARG B 38 1.766 6.197 7.186 1.00 0.00 C ATOM 1195 NH1 ARG B 38 0.859 7.084 6.757 1.00 0.00 N ATOM 1196 NH2 ARG B 38 2.786 6.601 7.956 1.00 0.00 N ATOM 0 H ARG B 38 3.587 1.266 3.905 1.00 0.00 H new ATOM 0 HA ARG B 38 1.875 0.490 6.072 1.00 0.00 H new ATOM 0 HB2 ARG B 38 2.707 2.800 5.564 1.00 0.00 H new ATOM 0 HB3 ARG B 38 1.734 2.805 4.106 1.00 0.00 H new ATOM 0 HG2 ARG B 38 -0.334 2.515 5.456 1.00 0.00 H new ATOM 0 HG3 ARG B 38 0.617 2.430 6.926 1.00 0.00 H new ATOM 0 HD2 ARG B 38 0.584 4.834 5.046 1.00 0.00 H new ATOM 0 HD3 ARG B 38 -0.401 4.702 6.488 1.00 0.00 H new ATOM 0 HE ARG B 38 2.371 4.252 7.163 1.00 0.00 H new ATOM 0 HH11 ARG B 38 0.082 6.777 6.172 1.00 0.00 H new ATOM 0 HH12 ARG B 38 0.945 8.067 7.015 1.00 0.00 H new ATOM 0 HH21 ARG B 38 3.476 5.925 8.284 1.00 0.00 H new ATOM 0 HH22 ARG B 38 2.872 7.584 8.214 1.00 0.00 H new ATOM 1210 N ARG B 39 0.465 0.797 3.080 1.00 0.00 N ATOM 1211 CA ARG B 39 -0.694 0.442 2.279 1.00 0.00 C ATOM 1212 C ARG B 39 -0.827 -1.073 2.170 1.00 0.00 C ATOM 1213 O ARG B 39 -1.940 -1.593 2.131 1.00 0.00 O ATOM 1214 CB ARG B 39 -0.544 1.043 0.880 1.00 0.00 C ATOM 1215 CG ARG B 39 -0.618 2.574 0.905 1.00 0.00 C ATOM 1216 CD ARG B 39 -0.442 3.161 -0.496 1.00 0.00 C ATOM 1217 NE ARG B 39 -1.534 2.761 -1.386 1.00 0.00 N ATOM 1218 CZ ARG B 39 -1.542 3.011 -2.703 1.00 0.00 C ATOM 1219 NH1 ARG B 39 -0.514 3.654 -3.274 1.00 0.00 N ATOM 1220 NH2 ARG B 39 -2.582 2.616 -3.450 1.00 0.00 N ATOM 0 H ARG B 39 1.081 1.474 2.629 1.00 0.00 H new ATOM 0 HA ARG B 39 -1.589 0.837 2.760 1.00 0.00 H new ATOM 0 HB2 ARG B 39 0.409 0.732 0.452 1.00 0.00 H new ATOM 0 HB3 ARG B 39 -1.328 0.652 0.231 1.00 0.00 H new ATOM 0 HG2 ARG B 39 -1.578 2.887 1.315 1.00 0.00 H new ATOM 0 HG3 ARG B 39 0.154 2.967 1.566 1.00 0.00 H new ATOM 0 HD2 ARG B 39 -0.402 4.248 -0.434 1.00 0.00 H new ATOM 0 HD3 ARG B 39 0.509 2.830 -0.914 1.00 0.00 H new ATOM 0 HE ARG B 39 -2.330 2.266 -0.983 1.00 0.00 H new ATOM 0 HH11 ARG B 39 0.278 3.955 -2.706 1.00 0.00 H new ATOM 0 HH12 ARG B 39 -0.524 3.842 -4.276 1.00 0.00 H new ATOM 0 HH21 ARG B 39 -3.365 2.127 -3.016 1.00 0.00 H new ATOM 0 HH22 ARG B 39 -2.591 2.805 -4.452 1.00 0.00 H new ATOM 1234 N ASN B 40 0.303 -1.782 2.127 1.00 0.00 N ATOM 1235 CA ASN B 40 0.290 -3.228 2.019 1.00 0.00 C ATOM 1236 C ASN B 40 -0.373 -3.831 3.251 1.00 0.00 C ATOM 1237 O ASN B 40 -1.097 -4.817 3.137 1.00 0.00 O ATOM 1238 CB ASN B 40 1.726 -3.732 1.879 1.00 0.00 C ATOM 1239 CG ASN B 40 2.387 -3.180 0.622 1.00 0.00 C ATOM 1240 OD1 ASN B 40 1.704 -2.779 -0.317 1.00 0.00 O ATOM 1241 ND2 ASN B 40 3.723 -3.146 0.610 1.00 0.00 N ATOM 0 H ASN B 40 1.236 -1.371 2.166 1.00 0.00 H new ATOM 0 HA ASN B 40 -0.280 -3.530 1.140 1.00 0.00 H new ATOM 0 HB2 ASN B 40 2.304 -3.438 2.755 1.00 0.00 H new ATOM 0 HB3 ASN B 40 1.730 -4.821 1.846 1.00 0.00 H new ATOM 0 HD21 ASN B 40 4.216 -2.776 -0.202 1.00 0.00 H new ATOM 0 HD22 ASN B 40 4.249 -3.490 1.413 1.00 0.00 H new ATOM 1248 N ARG B 41 -0.137 -3.239 4.427 1.00 0.00 N ATOM 1249 CA ARG B 41 -0.707 -3.748 5.663 1.00 0.00 C ATOM 1250 C ARG B 41 -2.177 -3.352 5.741 1.00 0.00 C ATOM 1251 O ARG B 41 -3.029 -4.199 6.000 1.00 0.00 O ATOM 1252 CB ARG B 41 0.048 -3.178 6.866 1.00 0.00 C ATOM 1253 CG ARG B 41 1.534 -3.549 6.840 1.00 0.00 C ATOM 1254 CD ARG B 41 2.247 -3.102 8.117 1.00 0.00 C ATOM 1255 NE ARG B 41 2.254 -1.640 8.261 1.00 0.00 N ATOM 1256 CZ ARG B 41 1.354 -0.908 8.937 1.00 0.00 C ATOM 1257 NH1 ARG B 41 0.282 -1.471 9.514 1.00 0.00 N ATOM 1258 NH2 ARG B 41 1.528 0.418 9.031 1.00 0.00 N ATOM 0 H ARG B 41 0.445 -2.409 4.541 1.00 0.00 H new ATOM 0 HA ARG B 41 -0.620 -4.834 5.678 1.00 0.00 H new ATOM 0 HB2 ARG B 41 -0.054 -2.093 6.877 1.00 0.00 H new ATOM 0 HB3 ARG B 41 -0.402 -3.550 7.786 1.00 0.00 H new ATOM 0 HG2 ARG B 41 1.639 -4.628 6.722 1.00 0.00 H new ATOM 0 HG3 ARG B 41 2.010 -3.087 5.975 1.00 0.00 H new ATOM 0 HD2 ARG B 41 1.756 -3.549 8.982 1.00 0.00 H new ATOM 0 HD3 ARG B 41 3.273 -3.470 8.107 1.00 0.00 H new ATOM 0 HE ARG B 41 3.013 -1.134 7.805 1.00 0.00 H new ATOM 0 HH11 ARG B 41 0.136 -2.478 9.445 1.00 0.00 H new ATOM 0 HH12 ARG B 41 -0.387 -0.892 10.022 1.00 0.00 H new ATOM 0 HH21 ARG B 41 2.336 0.859 8.592 1.00 0.00 H new ATOM 0 HH22 ARG B 41 0.852 0.986 9.542 1.00 0.00 H new ATOM 1272 N ARG B 42 -2.476 -2.069 5.516 1.00 0.00 N ATOM 1273 CA ARG B 42 -3.846 -1.589 5.544 1.00 0.00 C ATOM 1274 C ARG B 42 -4.668 -2.398 4.552 1.00 0.00 C ATOM 1275 O ARG B 42 -5.762 -2.859 4.872 1.00 0.00 O ATOM 1276 CB ARG B 42 -3.905 -0.108 5.159 1.00 0.00 C ATOM 1277 CG ARG B 42 -3.019 0.833 5.984 1.00 0.00 C ATOM 1278 CD ARG B 42 -3.391 0.915 7.462 1.00 0.00 C ATOM 1279 NE ARG B 42 -2.629 1.987 8.100 1.00 0.00 N ATOM 1280 CZ ARG B 42 -2.620 2.204 9.423 1.00 0.00 C ATOM 1281 NH1 ARG B 42 -3.347 1.428 10.238 1.00 0.00 N ATOM 1282 NH2 ARG B 42 -1.882 3.200 9.930 1.00 0.00 N ATOM 0 H ARG B 42 -1.782 -1.350 5.313 1.00 0.00 H new ATOM 0 HA ARG B 42 -4.244 -1.703 6.552 1.00 0.00 H new ATOM 0 HB2 ARG B 42 -3.624 -0.014 4.110 1.00 0.00 H new ATOM 0 HB3 ARG B 42 -4.938 0.229 5.244 1.00 0.00 H new ATOM 0 HG2 ARG B 42 -1.983 0.504 5.900 1.00 0.00 H new ATOM 0 HG3 ARG B 42 -3.071 1.833 5.553 1.00 0.00 H new ATOM 0 HD2 ARG B 42 -4.460 1.101 7.569 1.00 0.00 H new ATOM 0 HD3 ARG B 42 -3.182 -0.035 7.953 1.00 0.00 H new ATOM 0 HE ARG B 42 -2.074 2.603 7.506 1.00 0.00 H new ATOM 0 HH11 ARG B 42 -3.909 0.669 9.852 1.00 0.00 H new ATOM 0 HH12 ARG B 42 -3.338 1.596 11.244 1.00 0.00 H new ATOM 0 HH21 ARG B 42 -1.329 3.791 9.310 1.00 0.00 H new ATOM 0 HH22 ARG B 42 -1.873 3.367 10.936 1.00 0.00 H new ATOM 1296 N ARG B 43 -4.129 -2.576 3.344 1.00 0.00 N ATOM 1297 CA ARG B 43 -4.784 -3.358 2.317 1.00 0.00 C ATOM 1298 C ARG B 43 -4.884 -4.803 2.785 1.00 0.00 C ATOM 1299 O ARG B 43 -5.823 -5.512 2.431 1.00 0.00 O ATOM 1300 CB ARG B 43 -3.968 -3.253 1.026 1.00 0.00 C ATOM 1301 CG ARG B 43 -4.719 -3.848 -0.169 1.00 0.00 C ATOM 1302 CD ARG B 43 -3.895 -3.766 -1.454 1.00 0.00 C ATOM 1303 NE ARG B 43 -2.671 -4.566 -1.369 1.00 0.00 N ATOM 1304 CZ ARG B 43 -2.628 -5.904 -1.472 1.00 0.00 C ATOM 1305 NH1 ARG B 43 -3.749 -6.613 -1.663 1.00 0.00 N ATOM 1306 NH2 ARG B 43 -1.450 -6.536 -1.380 1.00 0.00 N ATOM 0 H ARG B 43 -3.232 -2.181 3.061 1.00 0.00 H new ATOM 0 HA ARG B 43 -5.791 -2.985 2.127 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -3.736 -2.207 0.826 1.00 0.00 H new ATOM 0 HB3 ARG B 43 -3.018 -3.771 1.153 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -4.966 -4.889 0.039 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -5.661 -3.318 -0.307 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -4.497 -4.112 -2.294 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -3.636 -2.726 -1.654 1.00 0.00 H new ATOM 0 HE ARG B 43 -1.791 -4.073 -1.221 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -4.648 -6.137 -1.732 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -3.703 -7.629 -1.740 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -0.594 -6.001 -1.233 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -1.409 -7.552 -1.457 1.00 0.00 H new ATOM 1320 N ARG B 44 -3.909 -5.231 3.590 1.00 0.00 N ATOM 1321 CA ARG B 44 -3.854 -6.586 4.101 1.00 0.00 C ATOM 1322 C ARG B 44 -4.968 -6.785 5.121 1.00 0.00 C ATOM 1323 O ARG B 44 -5.945 -7.481 4.855 1.00 0.00 O ATOM 1324 CB ARG B 44 -2.479 -6.800 4.741 1.00 0.00 C ATOM 1325 CG ARG B 44 -2.198 -8.223 5.246 1.00 0.00 C ATOM 1326 CD ARG B 44 -2.059 -9.290 4.154 1.00 0.00 C ATOM 1327 NE ARG B 44 -1.071 -8.912 3.142 1.00 0.00 N ATOM 1328 CZ ARG B 44 -0.836 -9.638 2.040 1.00 0.00 C ATOM 1329 NH1 ARG B 44 -1.514 -10.774 1.828 1.00 0.00 N ATOM 1330 NH2 ARG B 44 0.076 -9.226 1.150 1.00 0.00 N ATOM 0 H ARG B 44 -3.138 -4.640 3.901 1.00 0.00 H new ATOM 0 HA ARG B 44 -3.994 -7.311 3.299 1.00 0.00 H new ATOM 0 HB2 ARG B 44 -1.713 -6.534 4.012 1.00 0.00 H new ATOM 0 HB3 ARG B 44 -2.376 -6.109 5.578 1.00 0.00 H new ATOM 0 HG2 ARG B 44 -1.281 -8.207 5.835 1.00 0.00 H new ATOM 0 HG3 ARG B 44 -3.003 -8.518 5.919 1.00 0.00 H new ATOM 0 HD2 ARG B 44 -1.769 -10.238 4.608 1.00 0.00 H new ATOM 0 HD3 ARG B 44 -3.026 -9.448 3.676 1.00 0.00 H new ATOM 0 HE ARG B 44 -0.536 -8.055 3.282 1.00 0.00 H new ATOM 0 HH11 ARG B 44 -2.209 -11.087 2.505 1.00 0.00 H new ATOM 0 HH12 ARG B 44 -1.335 -11.326 0.989 1.00 0.00 H new ATOM 0 HH21 ARG B 44 0.591 -8.360 1.311 1.00 0.00 H new ATOM 0 HH22 ARG B 44 0.256 -9.778 0.311 1.00 0.00 H new ATOM 1344 N TRP B 45 -4.816 -6.152 6.286 1.00 0.00 N ATOM 1345 CA TRP B 45 -5.827 -6.157 7.325 1.00 0.00 C ATOM 1346 C TRP B 45 -7.126 -5.600 6.771 1.00 0.00 C ATOM 1347 O TRP B 45 -8.206 -6.108 7.066 1.00 0.00 O ATOM 1348 CB TRP B 45 -5.337 -5.294 8.479 1.00 0.00 C ATOM 1349 CG TRP B 45 -6.383 -4.875 9.461 1.00 0.00 C ATOM 1350 CD1 TRP B 45 -7.068 -5.703 10.277 1.00 0.00 C ATOM 1351 CD2 TRP B 45 -6.855 -3.532 9.776 1.00 0.00 C ATOM 1352 NE1 TRP B 45 -7.884 -4.971 11.114 1.00 0.00 N ATOM 1353 CE2 TRP B 45 -7.773 -3.619 10.857 1.00 0.00 C ATOM 1354 CE3 TRP B 45 -6.606 -2.250 9.254 1.00 0.00 C ATOM 1355 CZ2 TRP B 45 -8.365 -2.491 11.430 1.00 0.00 C ATOM 1356 CZ3 TRP B 45 -7.175 -1.110 9.839 1.00 0.00 C ATOM 1357 CH2 TRP B 45 -8.032 -1.226 10.941 1.00 0.00 C ATOM 0 H TRP B 45 -3.980 -5.621 6.529 1.00 0.00 H new ATOM 0 HA TRP B 45 -6.004 -7.174 7.676 1.00 0.00 H new ATOM 0 HB2 TRP B 45 -4.560 -5.841 9.014 1.00 0.00 H new ATOM 0 HB3 TRP B 45 -4.871 -4.399 8.067 1.00 0.00 H new ATOM 0 HD1 TRP B 45 -6.989 -6.780 10.275 1.00 0.00 H new ATOM 0 HE1 TRP B 45 -8.489 -5.375 11.828 1.00 0.00 H new ATOM 0 HE3 TRP B 45 -5.967 -2.142 8.390 1.00 0.00 H new ATOM 0 HZ2 TRP B 45 -9.071 -2.596 12.241 1.00 0.00 H new ATOM 0 HZ3 TRP B 45 -6.951 -0.133 9.436 1.00 0.00 H new ATOM 0 HH2 TRP B 45 -8.434 -0.340 11.411 1.00 0.00 H new ATOM 1368 N ARG B 46 -7.005 -4.556 5.953 1.00 0.00 N ATOM 1369 CA ARG B 46 -8.145 -3.914 5.336 1.00 0.00 C ATOM 1370 C ARG B 46 -8.945 -4.960 4.570 1.00 0.00 C ATOM 1371 O ARG B 46 -10.069 -5.277 4.954 1.00 0.00 O ATOM 1372 CB ARG B 46 -7.618 -2.801 4.428 1.00 0.00 C ATOM 1373 CG ARG B 46 -8.630 -2.240 3.430 1.00 0.00 C ATOM 1374 CD ARG B 46 -9.937 -1.784 4.073 1.00 0.00 C ATOM 1375 NE ARG B 46 -10.811 -1.200 3.058 1.00 0.00 N ATOM 1376 CZ ARG B 46 -11.971 -0.595 3.350 1.00 0.00 C ATOM 1377 NH1 ARG B 46 -12.365 -0.479 4.625 1.00 0.00 N ATOM 1378 NH2 ARG B 46 -12.740 -0.109 2.366 1.00 0.00 N ATOM 0 H ARG B 46 -6.109 -4.137 5.704 1.00 0.00 H new ATOM 0 HA ARG B 46 -8.814 -3.470 6.073 1.00 0.00 H new ATOM 0 HB2 ARG B 46 -7.258 -1.984 5.053 1.00 0.00 H new ATOM 0 HB3 ARG B 46 -6.759 -3.182 3.875 1.00 0.00 H new ATOM 0 HG2 ARG B 46 -8.180 -1.397 2.905 1.00 0.00 H new ATOM 0 HG3 ARG B 46 -8.850 -3.002 2.682 1.00 0.00 H new ATOM 0 HD2 ARG B 46 -10.433 -2.630 4.550 1.00 0.00 H new ATOM 0 HD3 ARG B 46 -9.732 -1.052 4.855 1.00 0.00 H new ATOM 0 HE ARG B 46 -10.525 -1.255 2.081 1.00 0.00 H new ATOM 0 HH11 ARG B 46 -11.782 -0.851 5.375 1.00 0.00 H new ATOM 0 HH12 ARG B 46 -13.248 -0.018 4.846 1.00 0.00 H new ATOM 0 HH21 ARG B 46 -12.443 -0.199 1.394 1.00 0.00 H new ATOM 0 HH22 ARG B 46 -13.623 0.351 2.589 1.00 0.00 H new ATOM 1392 N GLU B 47 -8.367 -5.510 3.500 1.00 0.00 N ATOM 1393 CA GLU B 47 -8.995 -6.601 2.779 1.00 0.00 C ATOM 1394 C GLU B 47 -9.292 -7.727 3.760 1.00 0.00 C ATOM 1395 O GLU B 47 -10.281 -8.442 3.608 1.00 0.00 O ATOM 1396 CB GLU B 47 -8.055 -7.080 1.670 1.00 0.00 C ATOM 1397 CG GLU B 47 -8.704 -8.142 0.779 1.00 0.00 C ATOM 1398 CD GLU B 47 -7.746 -8.590 -0.315 1.00 0.00 C ATOM 1399 OE1 GLU B 47 -6.650 -8.045 -0.416 1.00 0.00 O ATOM 1400 OE2 GLU B 47 -8.195 -9.598 -1.117 1.00 0.00 O ATOM 0 H GLU B 47 -7.468 -5.214 3.120 1.00 0.00 H new ATOM 0 HA GLU B 47 -9.928 -6.272 2.322 1.00 0.00 H new ATOM 0 HB2 GLU B 47 -7.755 -6.229 1.058 1.00 0.00 H new ATOM 0 HB3 GLU B 47 -7.148 -7.488 2.116 1.00 0.00 H new ATOM 0 HG2 GLU B 47 -8.999 -9.000 1.384 1.00 0.00 H new ATOM 0 HG3 GLU B 47 -9.613 -7.741 0.331 1.00 0.00 H new ATOM 1408 N ARG B 48 -8.431 -7.883 4.768 1.00 0.00 N ATOM 1409 CA ARG B 48 -8.567 -8.951 5.738 1.00 0.00 C ATOM 1410 C ARG B 48 -9.913 -8.838 6.442 1.00 0.00 C ATOM 1411 O ARG B 48 -10.616 -9.834 6.595 1.00 0.00 O ATOM 1412 CB ARG B 48 -7.429 -8.854 6.749 1.00 0.00 C ATOM 1413 CG ARG B 48 -7.519 -10.034 7.717 1.00 0.00 C ATOM 1414 CD ARG B 48 -6.382 -9.976 8.736 1.00 0.00 C ATOM 1415 NE ARG B 48 -6.435 -11.114 9.657 1.00 0.00 N ATOM 1416 CZ ARG B 48 -7.308 -11.229 10.670 1.00 0.00 C ATOM 1417 NH1 ARG B 48 -8.209 -10.266 10.910 1.00 0.00 N ATOM 1418 NH2 ARG B 48 -7.279 -12.318 11.450 1.00 0.00 N ATOM 0 H ARG B 48 -7.629 -7.273 4.927 1.00 0.00 H new ATOM 0 HA ARG B 48 -8.519 -9.917 5.235 1.00 0.00 H new ATOM 0 HB2 ARG B 48 -6.468 -8.861 6.235 1.00 0.00 H new ATOM 0 HB3 ARG B 48 -7.491 -7.913 7.296 1.00 0.00 H new ATOM 0 HG2 ARG B 48 -8.479 -10.017 8.233 1.00 0.00 H new ATOM 0 HG3 ARG B 48 -7.472 -10.971 7.163 1.00 0.00 H new ATOM 0 HD2 ARG B 48 -5.424 -9.971 8.216 1.00 0.00 H new ATOM 0 HD3 ARG B 48 -6.443 -9.045 9.300 1.00 0.00 H new ATOM 0 HE ARG B 48 -5.764 -11.869 9.519 1.00 0.00 H new ATOM 0 HH11 ARG B 48 -8.236 -9.435 10.320 1.00 0.00 H new ATOM 0 HH12 ARG B 48 -8.867 -10.365 11.683 1.00 0.00 H new ATOM 0 HH21 ARG B 48 -6.596 -13.054 11.273 1.00 0.00 H new ATOM 0 HH22 ARG B 48 -7.940 -12.411 12.221 1.00 0.00 H new ATOM 1432 N GLN B 49 -10.279 -7.626 6.863 1.00 0.00 N ATOM 1433 CA GLN B 49 -11.570 -7.409 7.486 1.00 0.00 C ATOM 1434 C GLN B 49 -12.651 -7.855 6.511 1.00 0.00 C ATOM 1435 O GLN B 49 -13.690 -8.370 6.920 1.00 0.00 O ATOM 1436 CB GLN B 49 -11.714 -5.925 7.835 1.00 0.00 C ATOM 1437 CG GLN B 49 -12.970 -5.610 8.652 1.00 0.00 C ATOM 1438 CD GLN B 49 -12.908 -6.212 10.050 1.00 0.00 C ATOM 1439 OE1 GLN B 49 -12.339 -5.612 10.959 1.00 0.00 O ATOM 1440 NE2 GLN B 49 -13.504 -7.394 10.223 1.00 0.00 N ATOM 0 H GLN B 49 -9.699 -6.791 6.781 1.00 0.00 H new ATOM 0 HA GLN B 49 -11.664 -7.985 8.407 1.00 0.00 H new ATOM 0 HB2 GLN B 49 -10.836 -5.605 8.395 1.00 0.00 H new ATOM 0 HB3 GLN B 49 -11.734 -5.343 6.913 1.00 0.00 H new ATOM 0 HG2 GLN B 49 -13.091 -4.529 8.728 1.00 0.00 H new ATOM 0 HG3 GLN B 49 -13.847 -5.994 8.131 1.00 0.00 H new ATOM 0 HE21 GLN B 49 -13.964 -7.853 9.437 1.00 0.00 H new ATOM 0 HE22 GLN B 49 -13.500 -7.838 11.141 1.00 0.00 H new ATOM 1449 N ARG B 50 -12.386 -7.672 5.215 1.00 0.00 N ATOM 1450 CA ARG B 50 -13.296 -8.083 4.165 1.00 0.00 C ATOM 1451 C ARG B 50 -13.432 -9.600 4.180 1.00 0.00 C ATOM 1452 O ARG B 50 -14.544 -10.123 4.202 1.00 0.00 O ATOM 1453 CB ARG B 50 -12.740 -7.590 2.824 1.00 0.00 C ATOM 1454 CG ARG B 50 -13.485 -8.085 1.576 1.00 0.00 C ATOM 1455 CD ARG B 50 -14.976 -7.742 1.561 1.00 0.00 C ATOM 1456 NE ARG B 50 -15.199 -6.309 1.760 1.00 0.00 N ATOM 1457 CZ ARG B 50 -16.417 -5.771 1.912 1.00 0.00 C ATOM 1458 NH1 ARG B 50 -17.507 -6.551 1.889 1.00 0.00 N ATOM 1459 NH2 ARG B 50 -16.547 -4.448 2.085 1.00 0.00 N ATOM 0 H ARG B 50 -11.531 -7.233 4.873 1.00 0.00 H new ATOM 0 HA ARG B 50 -14.286 -7.654 4.319 1.00 0.00 H new ATOM 0 HB2 ARG B 50 -12.752 -6.500 2.824 1.00 0.00 H new ATOM 0 HB3 ARG B 50 -11.697 -7.897 2.748 1.00 0.00 H new ATOM 0 HG2 ARG B 50 -13.015 -7.655 0.691 1.00 0.00 H new ATOM 0 HG3 ARG B 50 -13.371 -9.167 1.503 1.00 0.00 H new ATOM 0 HD2 ARG B 50 -15.412 -8.051 0.611 1.00 0.00 H new ATOM 0 HD3 ARG B 50 -15.487 -8.303 2.343 1.00 0.00 H new ATOM 0 HE ARG B 50 -14.388 -5.690 1.784 1.00 0.00 H new ATOM 0 HH11 ARG B 50 -17.411 -7.558 1.755 1.00 0.00 H new ATOM 0 HH12 ARG B 50 -18.432 -6.138 2.005 1.00 0.00 H new ATOM 0 HH21 ARG B 50 -15.719 -3.852 2.101 1.00 0.00 H new ATOM 0 HH22 ARG B 50 -17.474 -4.037 2.201 1.00 0.00 H new ATOM 1473 N ALA B 51 -12.295 -10.302 4.153 1.00 0.00 N ATOM 1474 CA ALA B 51 -12.275 -11.752 4.083 1.00 0.00 C ATOM 1475 C ALA B 51 -13.098 -12.338 5.222 1.00 0.00 C ATOM 1476 O ALA B 51 -14.002 -13.137 4.987 1.00 0.00 O ATOM 1477 CB ALA B 51 -10.829 -12.235 4.174 1.00 0.00 C ATOM 0 H ALA B 51 -11.369 -9.875 4.179 1.00 0.00 H new ATOM 0 HA ALA B 51 -12.708 -12.080 3.138 1.00 0.00 H new ATOM 0 HB1 ALA B 51 -10.805 -13.324 4.122 1.00 0.00 H new ATOM 0 HB2 ALA B 51 -10.254 -11.820 3.347 1.00 0.00 H new ATOM 0 HB3 ALA B 51 -10.395 -11.907 5.118 1.00 0.00 H new ATOM 1483 N ALA B 52 -12.783 -11.942 6.456 1.00 0.00 N ATOM 1484 CA ALA B 52 -13.490 -12.435 7.622 1.00 0.00 C ATOM 1485 C ALA B 52 -14.980 -12.162 7.471 1.00 0.00 C ATOM 1486 O ALA B 52 -15.796 -13.069 7.620 1.00 0.00 O ATOM 1487 CB ALA B 52 -12.945 -11.738 8.866 1.00 0.00 C ATOM 0 H ALA B 52 -12.038 -11.278 6.666 1.00 0.00 H new ATOM 0 HA ALA B 52 -13.342 -13.511 7.719 1.00 0.00 H new ATOM 0 HB1 ALA B 52 -13.472 -12.103 9.748 1.00 0.00 H new ATOM 0 HB2 ALA B 52 -11.881 -11.950 8.965 1.00 0.00 H new ATOM 0 HB3 ALA B 52 -13.093 -10.662 8.775 1.00 0.00 H new ATOM 1493 N ALA B 53 -15.334 -10.910 7.172 1.00 0.00 N ATOM 1494 CA ALA B 53 -16.723 -10.531 7.007 1.00 0.00 C ATOM 1495 C ALA B 53 -17.345 -11.352 5.885 1.00 0.00 C ATOM 1496 O ALA B 53 -18.304 -12.085 6.115 1.00 0.00 O ATOM 1497 CB ALA B 53 -16.799 -9.040 6.686 1.00 0.00 C ATOM 0 H ALA B 53 -14.670 -10.147 7.041 1.00 0.00 H new ATOM 0 HA ALA B 53 -17.275 -10.725 7.926 1.00 0.00 H new ATOM 0 HB1 ALA B 53 -17.841 -8.748 6.560 1.00 0.00 H new ATOM 0 HB2 ALA B 53 -16.358 -8.469 7.503 1.00 0.00 H new ATOM 0 HB3 ALA B 53 -16.252 -8.838 5.765 1.00 0.00 H new ATOM 1503 N ALA B 54 -16.795 -11.229 4.674 1.00 0.00 N ATOM 1504 CA ALA B 54 -17.289 -11.951 3.516 1.00 0.00 C ATOM 1505 C ALA B 54 -16.726 -13.365 3.528 1.00 0.00 C ATOM 1506 O ALA B 54 -16.473 -13.945 2.475 1.00 0.00 O ATOM 1507 CB ALA B 54 -16.862 -11.218 2.247 1.00 0.00 C ATOM 0 H ALA B 54 -15.997 -10.625 4.477 1.00 0.00 H new ATOM 0 HA ALA B 54 -18.377 -12.004 3.544 1.00 0.00 H new ATOM 0 HB1 ALA B 54 -17.231 -11.757 1.374 1.00 0.00 H new ATOM 0 HB2 ALA B 54 -17.276 -10.210 2.253 1.00 0.00 H new ATOM 0 HB3 ALA B 54 -15.774 -11.164 2.207 1.00 0.00 H new ATOM 1513 N ARG B 55 -16.523 -13.913 4.728 1.00 0.00 N ATOM 1514 CA ARG B 55 -16.005 -15.258 4.884 1.00 0.00 C ATOM 1515 C ARG B 55 -17.038 -16.252 4.366 1.00 0.00 C ATOM 1516 O ARG B 55 -17.837 -16.763 5.148 1.00 0.00 O ATOM 1517 CB ARG B 55 -15.690 -15.490 6.365 1.00 0.00 C ATOM 1518 CG ARG B 55 -15.039 -16.857 6.610 1.00 0.00 C ATOM 1519 CD ARG B 55 -14.652 -17.034 8.079 1.00 0.00 C ATOM 1520 NE ARG B 55 -15.828 -17.007 8.951 1.00 0.00 N ATOM 1521 CZ ARG B 55 -15.766 -17.262 10.265 1.00 0.00 C ATOM 1522 NH1 ARG B 55 -14.592 -17.559 10.837 1.00 0.00 N ATOM 1523 NH2 ARG B 55 -16.881 -17.220 11.007 1.00 0.00 N ATOM 1524 OXT ARG B 55 -16.989 -16.512 3.028 1.00 0.00 O ATOM 0 H ARG B 55 -16.714 -13.434 5.608 1.00 0.00 H new ATOM 0 HA ARG B 55 -15.089 -15.395 4.310 1.00 0.00 H new ATOM 0 HB2 ARG B 55 -15.025 -14.703 6.721 1.00 0.00 H new ATOM 0 HB3 ARG B 55 -16.609 -15.417 6.946 1.00 0.00 H new ATOM 0 HG2 ARG B 55 -15.728 -17.648 6.316 1.00 0.00 H new ATOM 0 HG3 ARG B 55 -14.153 -16.957 5.984 1.00 0.00 H new ATOM 0 HD2 ARG B 55 -14.125 -17.980 8.206 1.00 0.00 H new ATOM 0 HD3 ARG B 55 -13.962 -16.243 8.372 1.00 0.00 H new ATOM 0 HE ARG B 55 -16.735 -16.784 8.540 1.00 0.00 H new ATOM 0 HH11 ARG B 55 -13.743 -17.591 10.272 1.00 0.00 H new ATOM 0 HH12 ARG B 55 -14.547 -17.753 11.837 1.00 0.00 H new ATOM 0 HH21 ARG B 55 -17.775 -16.994 10.571 1.00 0.00 H new ATOM 0 HH22 ARG B 55 -16.835 -17.414 12.007 1.00 0.00 H new