USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=1 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= -0.325 USER MOD Single : B 36 GLN : amide:sc= -0.855 X(o=-0.85,f=-0.76) USER MOD Single : B 40 ASN : amide:sc= -0.803 K(o=-0.8,f=-1.7) USER MOD Single : B 49 GLN : amide:sc= -1.47 K(o=-1.5,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 1106 N ASP B 33 7.773 2.602 9.855 1.00 0.00 N ATOM 1107 CA ASP B 33 6.730 2.214 8.893 1.00 0.00 C ATOM 1108 C ASP B 33 6.923 2.942 7.575 1.00 0.00 C ATOM 1109 O ASP B 33 7.774 3.824 7.472 1.00 0.00 O ATOM 1110 CB ASP B 33 5.355 2.539 9.470 1.00 0.00 C ATOM 1111 CG ASP B 33 5.113 1.788 10.772 1.00 0.00 C ATOM 1112 OD1 ASP B 33 5.885 0.892 11.105 1.00 0.00 O ATOM 1113 OD2 ASP B 33 4.023 2.185 11.490 1.00 0.00 O ATOM 0 HA ASP B 33 6.803 1.142 8.709 1.00 0.00 H new ATOM 0 HB2 ASP B 33 5.276 3.612 9.646 1.00 0.00 H new ATOM 0 HB3 ASP B 33 4.583 2.277 8.747 1.00 0.00 H new ATOM 1121 N THR B 34 6.153 2.530 6.564 1.00 0.00 N ATOM 1122 CA THR B 34 6.331 2.976 5.197 1.00 0.00 C ATOM 1123 C THR B 34 4.992 2.898 4.472 1.00 0.00 C ATOM 1124 O THR B 34 4.156 2.067 4.819 1.00 0.00 O ATOM 1125 CB THR B 34 7.389 2.078 4.549 1.00 0.00 C ATOM 1126 OG1 THR B 34 8.533 2.037 5.371 1.00 0.00 O ATOM 1127 CG2 THR B 34 7.813 2.598 3.181 1.00 0.00 C ATOM 0 H THR B 34 5.384 1.871 6.682 1.00 0.00 H new ATOM 0 HA THR B 34 6.671 4.011 5.148 1.00 0.00 H new ATOM 0 HB THR B 34 6.949 1.088 4.429 1.00 0.00 H new ATOM 0 HG1 THR B 34 9.211 1.462 4.959 1.00 0.00 H new ATOM 0 HG21 THR B 34 8.564 1.933 2.756 1.00 0.00 H new ATOM 0 HG22 THR B 34 6.946 2.635 2.521 1.00 0.00 H new ATOM 0 HG23 THR B 34 8.232 3.599 3.286 1.00 0.00 H new ATOM 1135 N ARG B 35 4.775 3.785 3.495 1.00 0.00 N ATOM 1136 CA ARG B 35 3.520 3.860 2.765 1.00 0.00 C ATOM 1137 C ARG B 35 3.160 2.482 2.222 1.00 0.00 C ATOM 1138 O ARG B 35 1.999 2.083 2.264 1.00 0.00 O ATOM 1139 CB ARG B 35 3.655 4.855 1.610 1.00 0.00 C ATOM 1140 CG ARG B 35 3.863 6.288 2.110 1.00 0.00 C ATOM 1141 CD ARG B 35 4.027 7.271 0.949 1.00 0.00 C ATOM 1142 NE ARG B 35 2.792 7.422 0.170 1.00 0.00 N ATOM 1143 CZ ARG B 35 2.472 6.750 -0.949 1.00 0.00 C ATOM 1144 NH1 ARG B 35 3.267 5.788 -1.442 1.00 0.00 N ATOM 1145 NH2 ARG B 35 1.330 7.044 -1.585 1.00 0.00 N ATOM 0 H ARG B 35 5.470 4.468 3.193 1.00 0.00 H new ATOM 0 HA ARG B 35 2.731 4.197 3.437 1.00 0.00 H new ATOM 0 HB2 ARG B 35 4.495 4.566 0.978 1.00 0.00 H new ATOM 0 HB3 ARG B 35 2.760 4.814 0.989 1.00 0.00 H new ATOM 0 HG2 ARG B 35 3.013 6.587 2.723 1.00 0.00 H new ATOM 0 HG3 ARG B 35 4.746 6.327 2.748 1.00 0.00 H new ATOM 0 HD2 ARG B 35 4.330 8.243 1.338 1.00 0.00 H new ATOM 0 HD3 ARG B 35 4.827 6.927 0.294 1.00 0.00 H new ATOM 0 HE ARG B 35 2.112 8.102 0.510 1.00 0.00 H new ATOM 0 HH11 ARG B 35 4.137 5.552 -0.966 1.00 0.00 H new ATOM 0 HH12 ARG B 35 3.001 5.293 -2.293 1.00 0.00 H new ATOM 0 HH21 ARG B 35 0.715 7.771 -1.219 1.00 0.00 H new ATOM 0 HH22 ARG B 35 1.076 6.541 -2.435 1.00 0.00 H new ATOM 1159 N GLN B 36 4.161 1.749 1.730 1.00 0.00 N ATOM 1160 CA GLN B 36 3.952 0.408 1.219 1.00 0.00 C ATOM 1161 C GLN B 36 3.536 -0.510 2.362 1.00 0.00 C ATOM 1162 O GLN B 36 2.517 -1.190 2.259 1.00 0.00 O ATOM 1163 CB GLN B 36 5.243 -0.105 0.576 1.00 0.00 C ATOM 1164 CG GLN B 36 5.484 0.466 -0.825 1.00 0.00 C ATOM 1165 CD GLN B 36 5.593 1.984 -0.824 1.00 0.00 C ATOM 1166 OE1 GLN B 36 4.750 2.669 -1.398 1.00 0.00 O ATOM 1167 NE2 GLN B 36 6.640 2.508 -0.183 1.00 0.00 N ATOM 0 H GLN B 36 5.127 2.071 1.678 1.00 0.00 H new ATOM 0 HA GLN B 36 3.164 0.422 0.466 1.00 0.00 H new ATOM 0 HB2 GLN B 36 6.087 0.151 1.216 1.00 0.00 H new ATOM 0 HB3 GLN B 36 5.205 -1.193 0.517 1.00 0.00 H new ATOM 0 HG2 GLN B 36 6.399 0.039 -1.235 1.00 0.00 H new ATOM 0 HG3 GLN B 36 4.669 0.164 -1.482 1.00 0.00 H new ATOM 0 HE21 GLN B 36 7.313 1.897 0.279 1.00 0.00 H new ATOM 0 HE22 GLN B 36 6.767 3.520 -0.155 1.00 0.00 H new ATOM 1176 N ALA B 37 4.322 -0.537 3.443 1.00 0.00 N ATOM 1177 CA ALA B 37 4.045 -1.397 4.579 1.00 0.00 C ATOM 1178 C ALA B 37 2.625 -1.157 5.079 1.00 0.00 C ATOM 1179 O ALA B 37 1.849 -2.100 5.215 1.00 0.00 O ATOM 1180 CB ALA B 37 5.050 -1.105 5.689 1.00 0.00 C ATOM 0 H ALA B 37 5.160 0.035 3.547 1.00 0.00 H new ATOM 0 HA ALA B 37 4.136 -2.440 4.277 1.00 0.00 H new ATOM 0 HB1 ALA B 37 4.845 -1.749 6.544 1.00 0.00 H new ATOM 0 HB2 ALA B 37 6.060 -1.295 5.325 1.00 0.00 H new ATOM 0 HB3 ALA B 37 4.964 -0.061 5.992 1.00 0.00 H new ATOM 1186 N ARG B 38 2.281 0.106 5.341 1.00 0.00 N ATOM 1187 CA ARG B 38 0.945 0.456 5.785 1.00 0.00 C ATOM 1188 C ARG B 38 -0.065 0.005 4.739 1.00 0.00 C ATOM 1189 O ARG B 38 -1.052 -0.650 5.067 1.00 0.00 O ATOM 1190 CB ARG B 38 0.851 1.969 5.989 1.00 0.00 C ATOM 1191 CG ARG B 38 1.717 2.436 7.162 1.00 0.00 C ATOM 1192 CD ARG B 38 1.623 3.952 7.327 1.00 0.00 C ATOM 1193 NE ARG B 38 2.440 4.405 8.453 1.00 0.00 N ATOM 1194 CZ ARG B 38 2.617 5.700 8.748 1.00 0.00 C ATOM 1195 NH1 ARG B 38 2.034 6.645 7.998 1.00 0.00 N ATOM 1196 NH2 ARG B 38 3.378 6.051 9.794 1.00 0.00 N ATOM 0 H ARG B 38 2.916 0.899 5.251 1.00 0.00 H new ATOM 0 HA ARG B 38 0.729 -0.041 6.731 1.00 0.00 H new ATOM 0 HB2 ARG B 38 1.165 2.479 5.079 1.00 0.00 H new ATOM 0 HB3 ARG B 38 -0.187 2.248 6.169 1.00 0.00 H new ATOM 0 HG2 ARG B 38 1.393 1.944 8.079 1.00 0.00 H new ATOM 0 HG3 ARG B 38 2.754 2.146 6.994 1.00 0.00 H new ATOM 0 HD2 ARG B 38 1.954 4.443 6.412 1.00 0.00 H new ATOM 0 HD3 ARG B 38 0.584 4.241 7.486 1.00 0.00 H new ATOM 0 HE ARG B 38 2.895 3.705 9.039 1.00 0.00 H new ATOM 0 HH11 ARG B 38 1.455 6.379 7.202 1.00 0.00 H new ATOM 0 HH12 ARG B 38 2.169 7.631 8.223 1.00 0.00 H new ATOM 0 HH21 ARG B 38 3.822 5.332 10.365 1.00 0.00 H new ATOM 0 HH22 ARG B 38 3.513 7.037 10.019 1.00 0.00 H new ATOM 1210 N ARG B 39 0.185 0.357 3.476 1.00 0.00 N ATOM 1211 CA ARG B 39 -0.696 -0.011 2.384 1.00 0.00 C ATOM 1212 C ARG B 39 -0.866 -1.525 2.367 1.00 0.00 C ATOM 1213 O ARG B 39 -1.981 -2.030 2.481 1.00 0.00 O ATOM 1214 CB ARG B 39 -0.081 0.491 1.074 1.00 0.00 C ATOM 1215 CG ARG B 39 -0.818 0.058 -0.201 1.00 0.00 C ATOM 1216 CD ARG B 39 -2.303 0.431 -0.222 1.00 0.00 C ATOM 1217 NE ARG B 39 -2.520 1.840 0.120 1.00 0.00 N ATOM 1218 CZ ARG B 39 -2.258 2.867 -0.703 1.00 0.00 C ATOM 1219 NH1 ARG B 39 -1.767 2.653 -1.932 1.00 0.00 N ATOM 1220 NH2 ARG B 39 -2.488 4.121 -0.291 1.00 0.00 N ATOM 0 H ARG B 39 0.999 0.901 3.191 1.00 0.00 H new ATOM 0 HA ARG B 39 -1.680 0.441 2.509 1.00 0.00 H new ATOM 0 HB2 ARG B 39 -0.045 1.580 1.102 1.00 0.00 H new ATOM 0 HB3 ARG B 39 0.949 0.139 1.016 1.00 0.00 H new ATOM 0 HG2 ARG B 39 -0.328 0.512 -1.063 1.00 0.00 H new ATOM 0 HG3 ARG B 39 -0.724 -1.022 -0.313 1.00 0.00 H new ATOM 0 HD2 ARG B 39 -2.713 0.231 -1.212 1.00 0.00 H new ATOM 0 HD3 ARG B 39 -2.845 -0.201 0.481 1.00 0.00 H new ATOM 0 HE ARG B 39 -2.895 2.054 1.044 1.00 0.00 H new ATOM 0 HH11 ARG B 39 -1.588 1.701 -2.251 1.00 0.00 H new ATOM 0 HH12 ARG B 39 -1.572 3.442 -2.548 1.00 0.00 H new ATOM 0 HH21 ARG B 39 -2.860 4.291 0.643 1.00 0.00 H new ATOM 0 HH22 ARG B 39 -2.291 4.906 -0.912 1.00 0.00 H new ATOM 1234 N ASN B 40 0.248 -2.245 2.217 1.00 0.00 N ATOM 1235 CA ASN B 40 0.243 -3.693 2.141 1.00 0.00 C ATOM 1236 C ASN B 40 -0.394 -4.281 3.392 1.00 0.00 C ATOM 1237 O ASN B 40 -1.156 -5.242 3.305 1.00 0.00 O ATOM 1238 CB ASN B 40 1.685 -4.173 1.990 1.00 0.00 C ATOM 1239 CG ASN B 40 2.321 -3.583 0.737 1.00 0.00 C ATOM 1240 OD1 ASN B 40 1.624 -3.272 -0.227 1.00 0.00 O ATOM 1241 ND2 ASN B 40 3.645 -3.415 0.754 1.00 0.00 N ATOM 0 H ASN B 40 1.178 -1.831 2.145 1.00 0.00 H new ATOM 0 HA ASN B 40 -0.343 -4.023 1.283 1.00 0.00 H new ATOM 0 HB2 ASN B 40 2.263 -3.884 2.868 1.00 0.00 H new ATOM 0 HB3 ASN B 40 1.708 -5.261 1.937 1.00 0.00 H new ATOM 0 HD21 ASN B 40 4.119 -3.014 -0.055 1.00 0.00 H new ATOM 0 HD22 ASN B 40 4.183 -3.688 1.576 1.00 0.00 H new ATOM 1248 N ARG B 41 -0.091 -3.704 4.557 1.00 0.00 N ATOM 1249 CA ARG B 41 -0.634 -4.190 5.810 1.00 0.00 C ATOM 1250 C ARG B 41 -2.149 -4.035 5.797 1.00 0.00 C ATOM 1251 O ARG B 41 -2.874 -4.991 6.063 1.00 0.00 O ATOM 1252 CB ARG B 41 -0.010 -3.394 6.959 1.00 0.00 C ATOM 1253 CG ARG B 41 -0.410 -3.951 8.331 1.00 0.00 C ATOM 1254 CD ARG B 41 0.280 -3.187 9.463 1.00 0.00 C ATOM 1255 NE ARG B 41 -0.126 -1.782 9.490 1.00 0.00 N ATOM 1256 CZ ARG B 41 0.275 -0.929 10.442 1.00 0.00 C ATOM 1257 NH1 ARG B 41 1.086 -1.351 11.422 1.00 0.00 N ATOM 1258 NH2 ARG B 41 -0.134 0.347 10.415 1.00 0.00 N ATOM 0 H ARG B 41 0.529 -2.899 4.650 1.00 0.00 H new ATOM 0 HA ARG B 41 -0.400 -5.246 5.945 1.00 0.00 H new ATOM 0 HB2 ARG B 41 1.076 -3.411 6.864 1.00 0.00 H new ATOM 0 HB3 ARG B 41 -0.320 -2.351 6.887 1.00 0.00 H new ATOM 0 HG2 ARG B 41 -1.491 -3.886 8.451 1.00 0.00 H new ATOM 0 HG3 ARG B 41 -0.146 -5.007 8.388 1.00 0.00 H new ATOM 0 HD2 ARG B 41 0.039 -3.654 10.418 1.00 0.00 H new ATOM 0 HD3 ARG B 41 1.361 -3.252 9.340 1.00 0.00 H new ATOM 0 HE ARG B 41 -0.741 -1.437 8.753 1.00 0.00 H new ATOM 0 HH11 ARG B 41 1.398 -2.322 11.443 1.00 0.00 H new ATOM 0 HH12 ARG B 41 1.391 -0.701 12.147 1.00 0.00 H new ATOM 0 HH21 ARG B 41 -0.751 0.669 9.669 1.00 0.00 H new ATOM 0 HH22 ARG B 41 0.172 0.996 11.140 1.00 0.00 H new ATOM 1272 N ARG B 42 -2.623 -2.825 5.491 1.00 0.00 N ATOM 1273 CA ARG B 42 -4.042 -2.529 5.473 1.00 0.00 C ATOM 1274 C ARG B 42 -4.754 -3.502 4.543 1.00 0.00 C ATOM 1275 O ARG B 42 -5.853 -3.960 4.847 1.00 0.00 O ATOM 1276 CB ARG B 42 -4.260 -1.094 4.989 1.00 0.00 C ATOM 1277 CG ARG B 42 -3.664 -0.067 5.957 1.00 0.00 C ATOM 1278 CD ARG B 42 -3.936 1.354 5.463 1.00 0.00 C ATOM 1279 NE ARG B 42 -3.349 2.342 6.368 1.00 0.00 N ATOM 1280 CZ ARG B 42 -3.516 3.662 6.208 1.00 0.00 C ATOM 1281 NH1 ARG B 42 -4.249 4.125 5.186 1.00 0.00 N ATOM 1282 NH2 ARG B 42 -2.949 4.519 7.068 1.00 0.00 N ATOM 0 H ARG B 42 -2.030 -2.031 5.251 1.00 0.00 H new ATOM 0 HA ARG B 42 -4.448 -2.633 6.479 1.00 0.00 H new ATOM 0 HB2 ARG B 42 -3.808 -0.970 4.005 1.00 0.00 H new ATOM 0 HB3 ARG B 42 -5.328 -0.908 4.875 1.00 0.00 H new ATOM 0 HG2 ARG B 42 -4.094 -0.202 6.950 1.00 0.00 H new ATOM 0 HG3 ARG B 42 -2.590 -0.227 6.050 1.00 0.00 H new ATOM 0 HD2 ARG B 42 -3.523 1.481 4.462 1.00 0.00 H new ATOM 0 HD3 ARG B 42 -5.011 1.518 5.387 1.00 0.00 H new ATOM 0 HE ARG B 42 -2.789 2.012 7.154 1.00 0.00 H new ATOM 0 HH11 ARG B 42 -4.679 3.473 4.530 1.00 0.00 H new ATOM 0 HH12 ARG B 42 -4.376 5.130 5.064 1.00 0.00 H new ATOM 0 HH21 ARG B 42 -2.390 4.167 7.845 1.00 0.00 H new ATOM 0 HH22 ARG B 42 -3.076 5.524 6.946 1.00 0.00 H new ATOM 1296 N ARG B 43 -4.126 -3.812 3.406 1.00 0.00 N ATOM 1297 CA ARG B 43 -4.716 -4.679 2.406 1.00 0.00 C ATOM 1298 C ARG B 43 -5.092 -6.013 3.040 1.00 0.00 C ATOM 1299 O ARG B 43 -6.248 -6.425 2.977 1.00 0.00 O ATOM 1300 CB ARG B 43 -3.705 -4.876 1.274 1.00 0.00 C ATOM 1301 CG ARG B 43 -4.319 -5.609 0.075 1.00 0.00 C ATOM 1302 CD ARG B 43 -3.294 -5.797 -1.044 1.00 0.00 C ATOM 1303 NE ARG B 43 -2.863 -4.517 -1.606 1.00 0.00 N ATOM 1304 CZ ARG B 43 -1.938 -4.425 -2.571 1.00 0.00 C ATOM 1305 NH1 ARG B 43 -1.370 -5.535 -3.062 1.00 0.00 N ATOM 1306 NH2 ARG B 43 -1.580 -3.224 -3.046 1.00 0.00 N ATOM 0 H ARG B 43 -3.198 -3.466 3.162 1.00 0.00 H new ATOM 0 HA ARG B 43 -5.623 -4.231 2.001 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -3.329 -3.905 0.951 1.00 0.00 H new ATOM 0 HB3 ARG B 43 -2.851 -5.442 1.646 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -4.695 -6.581 0.394 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -5.172 -5.045 -0.301 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -2.428 -6.334 -0.657 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -3.726 -6.413 -1.833 1.00 0.00 H new ATOM 0 HE ARG B 43 -3.284 -3.659 -1.249 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -1.642 -6.449 -2.701 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -0.666 -5.465 -3.797 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -2.012 -2.379 -2.673 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -0.876 -3.155 -3.781 1.00 0.00 H new ATOM 1320 N ARG B 44 -4.111 -6.693 3.639 1.00 0.00 N ATOM 1321 CA ARG B 44 -4.329 -8.006 4.215 1.00 0.00 C ATOM 1322 C ARG B 44 -5.448 -7.936 5.247 1.00 0.00 C ATOM 1323 O ARG B 44 -6.345 -8.778 5.243 1.00 0.00 O ATOM 1324 CB ARG B 44 -3.034 -8.496 4.866 1.00 0.00 C ATOM 1325 CG ARG B 44 -1.963 -8.806 3.814 1.00 0.00 C ATOM 1326 CD ARG B 44 -0.662 -9.270 4.469 1.00 0.00 C ATOM 1327 NE ARG B 44 -0.028 -8.190 5.227 1.00 0.00 N ATOM 1328 CZ ARG B 44 1.056 -8.377 5.994 1.00 0.00 C ATOM 1329 NH1 ARG B 44 1.602 -9.596 6.101 1.00 0.00 N ATOM 1330 NH2 ARG B 44 1.599 -7.345 6.653 1.00 0.00 N ATOM 0 H ARG B 44 -3.156 -6.347 3.734 1.00 0.00 H new ATOM 0 HA ARG B 44 -4.620 -8.706 3.432 1.00 0.00 H new ATOM 0 HB2 ARG B 44 -2.661 -7.738 5.555 1.00 0.00 H new ATOM 0 HB3 ARG B 44 -3.237 -9.390 5.456 1.00 0.00 H new ATOM 0 HG2 ARG B 44 -2.328 -9.578 3.137 1.00 0.00 H new ATOM 0 HG3 ARG B 44 -1.773 -7.918 3.212 1.00 0.00 H new ATOM 0 HD2 ARG B 44 -0.867 -10.110 5.133 1.00 0.00 H new ATOM 0 HD3 ARG B 44 0.024 -9.630 3.702 1.00 0.00 H new ATOM 0 HE ARG B 44 -0.429 -7.254 5.169 1.00 0.00 H new ATOM 0 HH11 ARG B 44 1.193 -10.384 5.598 1.00 0.00 H new ATOM 0 HH12 ARG B 44 2.427 -9.736 6.685 1.00 0.00 H new ATOM 0 HH21 ARG B 44 1.188 -6.415 6.572 1.00 0.00 H new ATOM 0 HH22 ARG B 44 2.423 -7.489 7.236 1.00 0.00 H new ATOM 1344 N TRP B 45 -5.414 -6.933 6.128 1.00 0.00 N ATOM 1345 CA TRP B 45 -6.468 -6.777 7.102 1.00 0.00 C ATOM 1346 C TRP B 45 -7.766 -6.576 6.326 1.00 0.00 C ATOM 1347 O TRP B 45 -8.694 -7.370 6.461 1.00 0.00 O ATOM 1348 CB TRP B 45 -6.129 -5.595 8.026 1.00 0.00 C ATOM 1349 CG TRP B 45 -6.622 -5.670 9.446 1.00 0.00 C ATOM 1350 CD1 TRP B 45 -5.840 -5.580 10.546 1.00 0.00 C ATOM 1351 CD2 TRP B 45 -7.980 -5.846 9.958 1.00 0.00 C ATOM 1352 NE1 TRP B 45 -6.610 -5.696 11.685 1.00 0.00 N ATOM 1353 CE2 TRP B 45 -7.936 -5.898 11.375 1.00 0.00 C ATOM 1354 CE3 TRP B 45 -9.253 -5.943 9.377 1.00 0.00 C ATOM 1355 CZ2 TRP B 45 -9.075 -6.088 12.164 1.00 0.00 C ATOM 1356 CZ3 TRP B 45 -10.392 -6.204 10.146 1.00 0.00 C ATOM 1357 CH2 TRP B 45 -10.312 -6.270 11.541 1.00 0.00 C ATOM 0 H TRP B 45 -4.675 -6.232 6.178 1.00 0.00 H new ATOM 0 HA TRP B 45 -6.578 -7.651 7.745 1.00 0.00 H new ATOM 0 HB2 TRP B 45 -5.045 -5.485 8.050 1.00 0.00 H new ATOM 0 HB3 TRP B 45 -6.532 -4.688 7.576 1.00 0.00 H new ATOM 0 HD1 TRP B 45 -4.769 -5.438 10.534 1.00 0.00 H new ATOM 0 HE1 TRP B 45 -6.244 -5.639 12.635 1.00 0.00 H new ATOM 0 HE3 TRP B 45 -9.356 -5.813 8.310 1.00 0.00 H new ATOM 0 HZ2 TRP B 45 -8.999 -6.094 13.241 1.00 0.00 H new ATOM 0 HZ3 TRP B 45 -11.343 -6.356 9.658 1.00 0.00 H new ATOM 0 HH2 TRP B 45 -11.197 -6.460 12.130 1.00 0.00 H new ATOM 1368 N ARG B 46 -7.825 -5.515 5.514 1.00 0.00 N ATOM 1369 CA ARG B 46 -9.057 -5.015 4.935 1.00 0.00 C ATOM 1370 C ARG B 46 -9.774 -6.117 4.171 1.00 0.00 C ATOM 1371 O ARG B 46 -11.003 -6.129 4.122 1.00 0.00 O ATOM 1372 CB ARG B 46 -8.701 -3.845 4.021 1.00 0.00 C ATOM 1373 CG ARG B 46 -9.939 -3.170 3.419 1.00 0.00 C ATOM 1374 CD ARG B 46 -9.553 -1.903 2.652 1.00 0.00 C ATOM 1375 NE ARG B 46 -8.629 -2.203 1.557 1.00 0.00 N ATOM 1376 CZ ARG B 46 -7.964 -1.270 0.861 1.00 0.00 C ATOM 1377 NH1 ARG B 46 -8.125 0.031 1.143 1.00 0.00 N ATOM 1378 NH2 ARG B 46 -7.132 -1.640 -0.122 1.00 0.00 N ATOM 0 H ARG B 46 -7.001 -4.978 5.242 1.00 0.00 H new ATOM 0 HA ARG B 46 -9.738 -4.677 5.717 1.00 0.00 H new ATOM 0 HB2 ARG B 46 -8.129 -3.109 4.585 1.00 0.00 H new ATOM 0 HB3 ARG B 46 -8.058 -4.200 3.216 1.00 0.00 H new ATOM 0 HG2 ARG B 46 -10.447 -3.864 2.750 1.00 0.00 H new ATOM 0 HG3 ARG B 46 -10.643 -2.919 4.212 1.00 0.00 H new ATOM 0 HD2 ARG B 46 -10.450 -1.429 2.254 1.00 0.00 H new ATOM 0 HD3 ARG B 46 -9.092 -1.189 3.334 1.00 0.00 H new ATOM 0 HE ARG B 46 -8.482 -3.181 1.308 1.00 0.00 H new ATOM 0 HH11 ARG B 46 -8.757 0.316 1.891 1.00 0.00 H new ATOM 0 HH12 ARG B 46 -7.616 0.735 0.609 1.00 0.00 H new ATOM 0 HH21 ARG B 46 -7.006 -2.629 -0.339 1.00 0.00 H new ATOM 0 HH22 ARG B 46 -6.624 -0.933 -0.654 1.00 0.00 H new ATOM 1392 N GLU B 47 -9.021 -7.065 3.610 1.00 0.00 N ATOM 1393 CA GLU B 47 -9.635 -8.253 3.051 1.00 0.00 C ATOM 1394 C GLU B 47 -10.457 -8.908 4.152 1.00 0.00 C ATOM 1395 O GLU B 47 -11.545 -9.423 3.901 1.00 0.00 O ATOM 1396 CB GLU B 47 -8.547 -9.195 2.531 1.00 0.00 C ATOM 1397 CG GLU B 47 -9.134 -10.411 1.810 1.00 0.00 C ATOM 1398 CD GLU B 47 -8.023 -11.297 1.264 1.00 0.00 C ATOM 1399 OE1 GLU B 47 -6.851 -10.975 1.447 1.00 0.00 O ATOM 1400 OE2 GLU B 47 -8.430 -12.415 0.596 1.00 0.00 O ATOM 0 H GLU B 47 -8.004 -7.029 3.535 1.00 0.00 H new ATOM 0 HA GLU B 47 -10.284 -8.006 2.211 1.00 0.00 H new ATOM 0 HB2 GLU B 47 -7.893 -8.651 1.850 1.00 0.00 H new ATOM 0 HB3 GLU B 47 -7.930 -9.531 3.365 1.00 0.00 H new ATOM 0 HG2 GLU B 47 -9.758 -10.982 2.498 1.00 0.00 H new ATOM 0 HG3 GLU B 47 -9.778 -10.081 0.995 1.00 0.00 H new ATOM 1408 N ARG B 48 -9.939 -8.855 5.382 1.00 0.00 N ATOM 1409 CA ARG B 48 -10.650 -9.351 6.544 1.00 0.00 C ATOM 1410 C ARG B 48 -11.948 -8.570 6.729 1.00 0.00 C ATOM 1411 O ARG B 48 -13.023 -9.163 6.780 1.00 0.00 O ATOM 1412 CB ARG B 48 -9.741 -9.201 7.767 1.00 0.00 C ATOM 1413 CG ARG B 48 -10.418 -9.512 9.108 1.00 0.00 C ATOM 1414 CD ARG B 48 -11.145 -10.858 9.131 1.00 0.00 C ATOM 1415 NE ARG B 48 -10.291 -11.941 8.642 1.00 0.00 N ATOM 1416 CZ ARG B 48 -10.734 -13.193 8.462 1.00 0.00 C ATOM 1417 NH1 ARG B 48 -12.009 -13.501 8.735 1.00 0.00 N ATOM 1418 NH2 ARG B 48 -9.899 -14.139 8.009 1.00 0.00 N ATOM 0 H ARG B 48 -9.019 -8.467 5.591 1.00 0.00 H new ATOM 0 HA ARG B 48 -10.908 -10.402 6.413 1.00 0.00 H new ATOM 0 HB2 ARG B 48 -8.881 -9.860 7.647 1.00 0.00 H new ATOM 0 HB3 ARG B 48 -9.358 -8.181 7.796 1.00 0.00 H new ATOM 0 HG2 ARG B 48 -9.665 -9.502 9.896 1.00 0.00 H new ATOM 0 HG3 ARG B 48 -11.131 -8.720 9.338 1.00 0.00 H new ATOM 0 HD2 ARG B 48 -11.468 -11.080 10.148 1.00 0.00 H new ATOM 0 HD3 ARG B 48 -12.044 -10.797 8.517 1.00 0.00 H new ATOM 0 HE ARG B 48 -9.315 -11.734 8.429 1.00 0.00 H new ATOM 0 HH11 ARG B 48 -12.645 -12.782 9.081 1.00 0.00 H new ATOM 0 HH12 ARG B 48 -12.344 -14.454 8.597 1.00 0.00 H new ATOM 0 HH21 ARG B 48 -8.928 -13.905 7.802 1.00 0.00 H new ATOM 0 HH22 ARG B 48 -10.235 -15.092 7.872 1.00 0.00 H new ATOM 1432 N GLN B 49 -11.842 -7.242 6.854 1.00 0.00 N ATOM 1433 CA GLN B 49 -12.977 -6.386 7.157 1.00 0.00 C ATOM 1434 C GLN B 49 -14.090 -6.621 6.145 1.00 0.00 C ATOM 1435 O GLN B 49 -15.256 -6.738 6.516 1.00 0.00 O ATOM 1436 CB GLN B 49 -12.522 -4.925 7.113 1.00 0.00 C ATOM 1437 CG GLN B 49 -13.421 -4.014 7.949 1.00 0.00 C ATOM 1438 CD GLN B 49 -13.162 -4.177 9.444 1.00 0.00 C ATOM 1439 OE1 GLN B 49 -14.014 -4.691 10.166 1.00 0.00 O ATOM 1440 NE2 GLN B 49 -11.990 -3.734 9.914 1.00 0.00 N ATOM 0 H GLN B 49 -10.962 -6.737 6.746 1.00 0.00 H new ATOM 0 HA GLN B 49 -13.359 -6.619 8.151 1.00 0.00 H new ATOM 0 HB2 GLN B 49 -11.497 -4.854 7.477 1.00 0.00 H new ATOM 0 HB3 GLN B 49 -12.518 -4.579 6.079 1.00 0.00 H new ATOM 0 HG2 GLN B 49 -13.253 -2.976 7.662 1.00 0.00 H new ATOM 0 HG3 GLN B 49 -14.466 -4.239 7.735 1.00 0.00 H new ATOM 0 HE21 GLN B 49 -11.312 -3.314 9.279 1.00 0.00 H new ATOM 0 HE22 GLN B 49 -11.775 -3.817 10.908 1.00 0.00 H new ATOM 1449 N ARG B 50 -13.724 -6.699 4.863 1.00 0.00 N ATOM 1450 CA ARG B 50 -14.681 -6.928 3.799 1.00 0.00 C ATOM 1451 C ARG B 50 -15.320 -8.299 4.003 1.00 0.00 C ATOM 1452 O ARG B 50 -16.538 -8.403 4.122 1.00 0.00 O ATOM 1453 CB ARG B 50 -13.942 -6.824 2.459 1.00 0.00 C ATOM 1454 CG ARG B 50 -14.841 -6.552 1.245 1.00 0.00 C ATOM 1455 CD ARG B 50 -15.860 -7.649 0.933 1.00 0.00 C ATOM 1456 NE ARG B 50 -15.235 -8.971 0.864 1.00 0.00 N ATOM 1457 CZ ARG B 50 -15.938 -10.099 0.690 1.00 0.00 C ATOM 1458 NH1 ARG B 50 -17.271 -10.047 0.571 1.00 0.00 N ATOM 1459 NH2 ARG B 50 -15.306 -11.279 0.634 1.00 0.00 N ATOM 0 H ARG B 50 -12.760 -6.605 4.544 1.00 0.00 H new ATOM 0 HA ARG B 50 -15.479 -6.186 3.805 1.00 0.00 H new ATOM 0 HB2 ARG B 50 -13.201 -6.028 2.530 1.00 0.00 H new ATOM 0 HB3 ARG B 50 -13.397 -7.752 2.288 1.00 0.00 H new ATOM 0 HG2 ARG B 50 -15.376 -5.617 1.411 1.00 0.00 H new ATOM 0 HG3 ARG B 50 -14.208 -6.406 0.370 1.00 0.00 H new ATOM 0 HD2 ARG B 50 -16.635 -7.653 1.700 1.00 0.00 H new ATOM 0 HD3 ARG B 50 -16.351 -7.430 -0.015 1.00 0.00 H new ATOM 0 HE ARG B 50 -14.221 -9.037 0.952 1.00 0.00 H new ATOM 0 HH11 ARG B 50 -17.752 -9.149 0.613 1.00 0.00 H new ATOM 0 HH12 ARG B 50 -17.805 -10.906 0.439 1.00 0.00 H new ATOM 0 HH21 ARG B 50 -14.291 -11.319 0.724 1.00 0.00 H new ATOM 0 HH22 ARG B 50 -15.840 -12.138 0.502 1.00 0.00 H new ATOM 1473 N ALA B 51 -14.497 -9.349 4.068 1.00 0.00 N ATOM 1474 CA ALA B 51 -14.985 -10.702 4.251 1.00 0.00 C ATOM 1475 C ALA B 51 -15.834 -10.777 5.513 1.00 0.00 C ATOM 1476 O ALA B 51 -16.958 -11.273 5.476 1.00 0.00 O ATOM 1477 CB ALA B 51 -13.794 -11.650 4.360 1.00 0.00 C ATOM 0 H ALA B 51 -13.482 -9.278 3.995 1.00 0.00 H new ATOM 0 HA ALA B 51 -15.601 -10.991 3.399 1.00 0.00 H new ATOM 0 HB1 ALA B 51 -14.152 -12.670 4.498 1.00 0.00 H new ATOM 0 HB2 ALA B 51 -13.200 -11.594 3.448 1.00 0.00 H new ATOM 0 HB3 ALA B 51 -13.178 -11.364 5.212 1.00 0.00 H new ATOM 1483 N ALA B 52 -15.293 -10.285 6.629 1.00 0.00 N ATOM 1484 CA ALA B 52 -15.989 -10.318 7.900 1.00 0.00 C ATOM 1485 C ALA B 52 -17.340 -9.629 7.765 1.00 0.00 C ATOM 1486 O ALA B 52 -18.372 -10.218 8.082 1.00 0.00 O ATOM 1487 CB ALA B 52 -15.139 -9.610 8.952 1.00 0.00 C ATOM 0 H ALA B 52 -14.368 -9.858 6.669 1.00 0.00 H new ATOM 0 HA ALA B 52 -16.154 -11.352 8.204 1.00 0.00 H new ATOM 0 HB1 ALA B 52 -15.656 -9.631 9.911 1.00 0.00 H new ATOM 0 HB2 ALA B 52 -14.179 -10.118 9.046 1.00 0.00 H new ATOM 0 HB3 ALA B 52 -14.974 -8.576 8.651 1.00 0.00 H new ATOM 1493 N ALA B 53 -17.333 -8.379 7.296 1.00 0.00 N ATOM 1494 CA ALA B 53 -18.551 -7.609 7.143 1.00 0.00 C ATOM 1495 C ALA B 53 -19.530 -8.369 6.259 1.00 0.00 C ATOM 1496 O ALA B 53 -20.654 -8.646 6.671 1.00 0.00 O ATOM 1497 CB ALA B 53 -18.212 -6.258 6.520 1.00 0.00 C ATOM 0 H ALA B 53 -16.487 -7.883 7.016 1.00 0.00 H new ATOM 0 HA ALA B 53 -19.014 -7.449 8.117 1.00 0.00 H new ATOM 0 HB1 ALA B 53 -19.124 -5.673 6.402 1.00 0.00 H new ATOM 0 HB2 ALA B 53 -17.518 -5.722 7.168 1.00 0.00 H new ATOM 0 HB3 ALA B 53 -17.751 -6.413 5.544 1.00 0.00 H new ATOM 1503 N ALA B 54 -19.102 -8.705 5.040 1.00 0.00 N ATOM 1504 CA ALA B 54 -19.946 -9.416 4.101 1.00 0.00 C ATOM 1505 C ALA B 54 -20.429 -10.715 4.731 1.00 0.00 C ATOM 1506 O ALA B 54 -21.632 -10.947 4.833 1.00 0.00 O ATOM 1507 CB ALA B 54 -19.148 -9.705 2.832 1.00 0.00 C ATOM 0 H ALA B 54 -18.169 -8.491 4.687 1.00 0.00 H new ATOM 0 HA ALA B 54 -20.814 -8.808 3.847 1.00 0.00 H new ATOM 0 HB1 ALA B 54 -19.777 -10.240 2.121 1.00 0.00 H new ATOM 0 HB2 ALA B 54 -18.817 -8.766 2.389 1.00 0.00 H new ATOM 0 HB3 ALA B 54 -18.280 -10.316 3.079 1.00 0.00 H new ATOM 1513 N ARG B 55 -19.489 -11.563 5.154 1.00 0.00 N ATOM 1514 CA ARG B 55 -19.825 -12.834 5.763 1.00 0.00 C ATOM 1515 C ARG B 55 -20.709 -12.574 6.978 1.00 0.00 C ATOM 1516 O ARG B 55 -20.247 -11.977 7.949 1.00 0.00 O ATOM 1517 CB ARG B 55 -18.529 -13.552 6.150 1.00 0.00 C ATOM 1518 CG ARG B 55 -18.690 -15.066 6.311 1.00 0.00 C ATOM 1519 CD ARG B 55 -19.730 -15.450 7.362 1.00 0.00 C ATOM 1520 NE ARG B 55 -19.573 -16.850 7.757 1.00 0.00 N ATOM 1521 CZ ARG B 55 -20.418 -17.467 8.595 1.00 0.00 C ATOM 1522 NH1 ARG B 55 -21.460 -16.800 9.108 1.00 0.00 N ATOM 1523 NH2 ARG B 55 -20.220 -18.753 8.918 1.00 0.00 N ATOM 1524 OXT ARG B 55 -21.992 -13.028 6.883 1.00 0.00 O ATOM 0 H ARG B 55 -18.488 -11.383 5.082 1.00 0.00 H new ATOM 0 HA ARG B 55 -20.374 -13.472 5.070 1.00 0.00 H new ATOM 0 HB2 ARG B 55 -17.773 -13.354 5.390 1.00 0.00 H new ATOM 0 HB3 ARG B 55 -18.157 -13.133 7.085 1.00 0.00 H new ATOM 0 HG2 ARG B 55 -18.974 -15.499 5.352 1.00 0.00 H new ATOM 0 HG3 ARG B 55 -17.728 -15.501 6.584 1.00 0.00 H new ATOM 0 HD2 ARG B 55 -19.626 -14.807 8.236 1.00 0.00 H new ATOM 0 HD3 ARG B 55 -20.732 -15.289 6.965 1.00 0.00 H new ATOM 0 HE ARG B 55 -18.787 -17.379 7.379 1.00 0.00 H new ATOM 0 HH11 ARG B 55 -21.611 -15.822 8.861 1.00 0.00 H new ATOM 0 HH12 ARG B 55 -22.103 -17.270 9.746 1.00 0.00 H new ATOM 0 HH21 ARG B 55 -19.427 -19.261 8.526 1.00 0.00 H new ATOM 0 HH22 ARG B 55 -20.862 -19.223 9.556 1.00 0.00 H new