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= -0.418 USER MOD Single : B 36 GLN : amide:sc= -0.0365 X(o=-0.036,f=-0.026) USER MOD Single : B 40 ASN : amide:sc= -0.764 K(o=-0.76,f=-2.2!) USER MOD Single : B 49 GLN : amide:sc= -1.23 X(o=-1.2,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1106 N ASP B 33 7.601 2.495 10.949 1.00 0.00 N ATOM 1107 CA ASP B 33 6.652 2.271 9.848 1.00 0.00 C ATOM 1108 C ASP B 33 7.029 3.107 8.639 1.00 0.00 C ATOM 1109 O ASP B 33 7.932 3.938 8.712 1.00 0.00 O ATOM 1110 CB ASP B 33 5.239 2.627 10.305 1.00 0.00 C ATOM 1111 CG ASP B 33 4.816 1.783 11.499 1.00 0.00 C ATOM 1112 OD1 ASP B 33 4.035 0.849 11.328 1.00 0.00 O ATOM 1113 OD2 ASP B 33 5.345 2.146 12.703 1.00 0.00 O ATOM 0 HA ASP B 33 6.687 1.219 9.566 1.00 0.00 H new ATOM 0 HB2 ASP B 33 5.195 3.683 10.570 1.00 0.00 H new ATOM 0 HB3 ASP B 33 4.539 2.475 9.483 1.00 0.00 H new ATOM 1121 N THR B 34 6.353 2.843 7.518 1.00 0.00 N ATOM 1122 CA THR B 34 6.704 3.411 6.235 1.00 0.00 C ATOM 1123 C THR B 34 5.466 3.413 5.345 1.00 0.00 C ATOM 1124 O THR B 34 4.566 2.600 5.548 1.00 0.00 O ATOM 1125 CB THR B 34 7.840 2.568 5.649 1.00 0.00 C ATOM 1126 OG1 THR B 34 8.926 2.574 6.549 1.00 0.00 O ATOM 1127 CG2 THR B 34 8.331 3.117 4.315 1.00 0.00 C ATOM 0 H THR B 34 5.543 2.224 7.486 1.00 0.00 H new ATOM 0 HA THR B 34 7.046 4.442 6.322 1.00 0.00 H new ATOM 0 HB THR B 34 7.455 1.561 5.489 1.00 0.00 H new ATOM 0 HG1 THR B 34 9.658 2.035 6.182 1.00 0.00 H new ATOM 0 HG21 THR B 34 9.137 2.488 3.937 1.00 0.00 H new ATOM 0 HG22 THR B 34 7.509 3.123 3.599 1.00 0.00 H new ATOM 0 HG23 THR B 34 8.699 4.134 4.453 1.00 0.00 H new ATOM 1135 N ARG B 35 5.408 4.348 4.391 1.00 0.00 N ATOM 1136 CA ARG B 35 4.274 4.497 3.497 1.00 0.00 C ATOM 1137 C ARG B 35 3.953 3.149 2.860 1.00 0.00 C ATOM 1138 O ARG B 35 2.805 2.709 2.880 1.00 0.00 O ATOM 1139 CB ARG B 35 4.630 5.542 2.433 1.00 0.00 C ATOM 1140 CG ARG B 35 3.508 5.900 1.443 1.00 0.00 C ATOM 1141 CD ARG B 35 2.389 6.779 2.016 1.00 0.00 C ATOM 1142 NE ARG B 35 2.893 8.063 2.517 1.00 0.00 N ATOM 1143 CZ ARG B 35 3.251 9.098 1.741 1.00 0.00 C ATOM 1144 NH1 ARG B 35 3.171 9.018 0.405 1.00 0.00 N ATOM 1145 NH2 ARG B 35 3.694 10.228 2.309 1.00 0.00 N ATOM 0 H ARG B 35 6.155 5.022 4.223 1.00 0.00 H new ATOM 0 HA ARG B 35 3.392 4.832 4.042 1.00 0.00 H new ATOM 0 HB2 ARG B 35 4.947 6.454 2.939 1.00 0.00 H new ATOM 0 HB3 ARG B 35 5.487 5.178 1.866 1.00 0.00 H new ATOM 0 HG2 ARG B 35 3.949 6.412 0.588 1.00 0.00 H new ATOM 0 HG3 ARG B 35 3.067 4.976 1.068 1.00 0.00 H new ATOM 0 HD2 ARG B 35 1.641 6.961 1.244 1.00 0.00 H new ATOM 0 HD3 ARG B 35 1.889 6.246 2.825 1.00 0.00 H new ATOM 0 HE ARG B 35 2.977 8.177 3.527 1.00 0.00 H new ATOM 0 HH11 ARG B 35 2.834 8.162 -0.035 1.00 0.00 H new ATOM 0 HH12 ARG B 35 3.447 9.813 -0.171 1.00 0.00 H new ATOM 0 HH21 ARG B 35 3.757 10.297 3.325 1.00 0.00 H new ATOM 0 HH22 ARG B 35 3.968 11.019 1.726 1.00 0.00 H new ATOM 1159 N GLN B 36 4.973 2.489 2.309 1.00 0.00 N ATOM 1160 CA GLN B 36 4.805 1.182 1.705 1.00 0.00 C ATOM 1161 C GLN B 36 4.274 0.209 2.750 1.00 0.00 C ATOM 1162 O GLN B 36 3.235 -0.411 2.543 1.00 0.00 O ATOM 1163 CB GLN B 36 6.150 0.687 1.163 1.00 0.00 C ATOM 1164 CG GLN B 36 6.743 1.585 0.072 1.00 0.00 C ATOM 1165 CD GLN B 36 5.870 1.630 -1.175 1.00 0.00 C ATOM 1166 OE1 GLN B 36 6.005 0.788 -2.060 1.00 0.00 O ATOM 1167 NE2 GLN B 36 4.981 2.624 -1.250 1.00 0.00 N ATOM 0 H GLN B 36 5.927 2.848 2.273 1.00 0.00 H new ATOM 0 HA GLN B 36 4.095 1.248 0.881 1.00 0.00 H new ATOM 0 HB2 GLN B 36 6.860 0.615 1.987 1.00 0.00 H new ATOM 0 HB3 GLN B 36 6.023 -0.319 0.763 1.00 0.00 H new ATOM 0 HG2 GLN B 36 6.867 2.595 0.463 1.00 0.00 H new ATOM 0 HG3 GLN B 36 7.736 1.222 -0.195 1.00 0.00 H new ATOM 0 HE21 GLN B 36 4.906 3.299 -0.489 1.00 0.00 H new ATOM 0 HE22 GLN B 36 4.377 2.708 -2.068 1.00 0.00 H new ATOM 1176 N ALA B 37 4.992 0.076 3.870 1.00 0.00 N ATOM 1177 CA ALA B 37 4.618 -0.839 4.932 1.00 0.00 C ATOM 1178 C ALA B 37 3.183 -0.575 5.366 1.00 0.00 C ATOM 1179 O ALA B 37 2.386 -1.505 5.474 1.00 0.00 O ATOM 1180 CB ALA B 37 5.566 -0.649 6.112 1.00 0.00 C ATOM 0 H ALA B 37 5.845 0.602 4.057 1.00 0.00 H new ATOM 0 HA ALA B 37 4.688 -1.865 4.571 1.00 0.00 H new ATOM 0 HB1 ALA B 37 5.290 -1.334 6.914 1.00 0.00 H new ATOM 0 HB2 ALA B 37 6.588 -0.855 5.794 1.00 0.00 H new ATOM 0 HB3 ALA B 37 5.498 0.378 6.472 1.00 0.00 H new ATOM 1186 N ARG B 38 2.849 0.694 5.609 1.00 0.00 N ATOM 1187 CA ARG B 38 1.506 1.063 6.009 1.00 0.00 C ATOM 1188 C ARG B 38 0.533 0.651 4.911 1.00 0.00 C ATOM 1189 O ARG B 38 -0.444 -0.046 5.174 1.00 0.00 O ATOM 1190 CB ARG B 38 1.460 2.573 6.253 1.00 0.00 C ATOM 1191 CG ARG B 38 0.118 3.021 6.846 1.00 0.00 C ATOM 1192 CD ARG B 38 0.098 4.530 7.104 1.00 0.00 C ATOM 1193 NE ARG B 38 1.083 4.928 8.114 1.00 0.00 N ATOM 1194 CZ ARG B 38 0.938 4.735 9.434 1.00 0.00 C ATOM 1195 NH1 ARG B 38 -0.161 4.144 9.924 1.00 0.00 N ATOM 1196 NH2 ARG B 38 1.902 5.137 10.273 1.00 0.00 N ATOM 0 H ARG B 38 3.497 1.478 5.533 1.00 0.00 H new ATOM 0 HA ARG B 38 1.222 0.555 6.930 1.00 0.00 H new ATOM 0 HB2 ARG B 38 2.267 2.855 6.929 1.00 0.00 H new ATOM 0 HB3 ARG B 38 1.634 3.097 5.313 1.00 0.00 H new ATOM 0 HG2 ARG B 38 -0.690 2.756 6.164 1.00 0.00 H new ATOM 0 HG3 ARG B 38 -0.065 2.488 7.779 1.00 0.00 H new ATOM 0 HD2 ARG B 38 0.299 5.060 6.173 1.00 0.00 H new ATOM 0 HD3 ARG B 38 -0.898 4.829 7.432 1.00 0.00 H new ATOM 0 HE ARG B 38 1.937 5.383 7.791 1.00 0.00 H new ATOM 0 HH11 ARG B 38 -0.899 3.835 9.291 1.00 0.00 H new ATOM 0 HH12 ARG B 38 -0.259 4.003 10.929 1.00 0.00 H new ATOM 0 HH21 ARG B 38 2.741 5.587 9.908 1.00 0.00 H new ATOM 0 HH22 ARG B 38 1.797 4.993 11.277 1.00 0.00 H new ATOM 1210 N ARG B 39 0.806 1.084 3.678 1.00 0.00 N ATOM 1211 CA ARG B 39 -0.041 0.772 2.544 1.00 0.00 C ATOM 1212 C ARG B 39 -0.167 -0.740 2.411 1.00 0.00 C ATOM 1213 O ARG B 39 -1.273 -1.271 2.348 1.00 0.00 O ATOM 1214 CB ARG B 39 0.581 1.388 1.288 1.00 0.00 C ATOM 1215 CG ARG B 39 -0.155 1.060 -0.016 1.00 0.00 C ATOM 1216 CD ARG B 39 -1.635 1.444 0.024 1.00 0.00 C ATOM 1217 NE ARG B 39 -2.203 1.485 -1.326 1.00 0.00 N ATOM 1218 CZ ARG B 39 -2.007 2.484 -2.201 1.00 0.00 C ATOM 1219 NH1 ARG B 39 -1.250 3.541 -1.878 1.00 0.00 N ATOM 1220 NH2 ARG B 39 -2.576 2.423 -3.413 1.00 0.00 N ATOM 0 H ARG B 39 1.618 1.657 3.447 1.00 0.00 H new ATOM 0 HA ARG B 39 -1.040 1.185 2.682 1.00 0.00 H new ATOM 0 HB2 ARG B 39 0.614 2.471 1.409 1.00 0.00 H new ATOM 0 HB3 ARG B 39 1.612 1.045 1.204 1.00 0.00 H new ATOM 0 HG2 ARG B 39 0.329 1.582 -0.842 1.00 0.00 H new ATOM 0 HG3 ARG B 39 -0.067 -0.007 -0.219 1.00 0.00 H new ATOM 0 HD2 ARG B 39 -2.185 0.725 0.632 1.00 0.00 H new ATOM 0 HD3 ARG B 39 -1.749 2.418 0.500 1.00 0.00 H new ATOM 0 HE ARG B 39 -2.786 0.702 -1.621 1.00 0.00 H new ATOM 0 HH11 ARG B 39 -0.814 3.594 -0.957 1.00 0.00 H new ATOM 0 HH12 ARG B 39 -1.110 4.293 -2.553 1.00 0.00 H new ATOM 0 HH21 ARG B 39 -3.154 1.621 -3.665 1.00 0.00 H new ATOM 0 HH22 ARG B 39 -2.431 3.178 -4.083 1.00 0.00 H new ATOM 1234 N ASN B 40 0.973 -1.433 2.369 1.00 0.00 N ATOM 1235 CA ASN B 40 0.994 -2.876 2.240 1.00 0.00 C ATOM 1236 C ASN B 40 0.324 -3.508 3.453 1.00 0.00 C ATOM 1237 O ASN B 40 -0.561 -4.348 3.307 1.00 0.00 O ATOM 1238 CB ASN B 40 2.443 -3.343 2.126 1.00 0.00 C ATOM 1239 CG ASN B 40 3.119 -2.729 0.906 1.00 0.00 C ATOM 1240 OD1 ASN B 40 2.448 -2.199 0.025 1.00 0.00 O ATOM 1241 ND2 ASN B 40 4.453 -2.794 0.861 1.00 0.00 N ATOM 0 H ASN B 40 1.897 -1.005 2.424 1.00 0.00 H new ATOM 0 HA ASN B 40 0.449 -3.179 1.346 1.00 0.00 H new ATOM 0 HB2 ASN B 40 2.990 -3.067 3.027 1.00 0.00 H new ATOM 0 HB3 ASN B 40 2.474 -4.430 2.055 1.00 0.00 H new ATOM 0 HD21 ASN B 40 4.957 -2.393 0.070 1.00 0.00 H new ATOM 0 HD22 ASN B 40 4.967 -3.245 1.618 1.00 0.00 H new ATOM 1248 N ARG B 41 0.746 -3.100 4.653 1.00 0.00 N ATOM 1249 CA ARG B 41 0.200 -3.640 5.883 1.00 0.00 C ATOM 1250 C ARG B 41 -1.300 -3.380 5.924 1.00 0.00 C ATOM 1251 O ARG B 41 -2.076 -4.291 6.205 1.00 0.00 O ATOM 1252 CB ARG B 41 0.902 -2.974 7.068 1.00 0.00 C ATOM 1253 CG ARG B 41 0.538 -3.644 8.398 1.00 0.00 C ATOM 1254 CD ARG B 41 1.226 -2.953 9.576 1.00 0.00 C ATOM 1255 NE ARG B 41 2.683 -3.077 9.504 1.00 0.00 N ATOM 1256 CZ ARG B 41 3.493 -2.641 10.479 1.00 0.00 C ATOM 1257 NH1 ARG B 41 2.976 -2.061 11.570 1.00 0.00 N ATOM 1258 NH2 ARG B 41 4.820 -2.784 10.363 1.00 0.00 N ATOM 0 H ARG B 41 1.468 -2.393 4.790 1.00 0.00 H new ATOM 0 HA ARG B 41 0.365 -4.716 5.934 1.00 0.00 H new ATOM 0 HB2 ARG B 41 1.981 -3.019 6.922 1.00 0.00 H new ATOM 0 HB3 ARG B 41 0.629 -1.919 7.106 1.00 0.00 H new ATOM 0 HG2 ARG B 41 -0.543 -3.616 8.538 1.00 0.00 H new ATOM 0 HG3 ARG B 41 0.828 -4.694 8.370 1.00 0.00 H new ATOM 0 HD2 ARG B 41 0.951 -1.898 9.590 1.00 0.00 H new ATOM 0 HD3 ARG B 41 0.870 -3.387 10.510 1.00 0.00 H new ATOM 0 HE ARG B 41 3.098 -3.512 8.680 1.00 0.00 H new ATOM 0 HH11 ARG B 41 1.966 -1.951 11.659 1.00 0.00 H new ATOM 0 HH12 ARG B 41 3.592 -1.729 12.312 1.00 0.00 H new ATOM 0 HH21 ARG B 41 5.215 -3.225 9.532 1.00 0.00 H new ATOM 0 HH22 ARG B 41 5.436 -2.452 11.105 1.00 0.00 H new ATOM 1272 N ARG B 42 -1.701 -2.136 5.646 1.00 0.00 N ATOM 1273 CA ARG B 42 -3.100 -1.757 5.625 1.00 0.00 C ATOM 1274 C ARG B 42 -3.850 -2.698 4.693 1.00 0.00 C ATOM 1275 O ARG B 42 -5.036 -2.956 4.887 1.00 0.00 O ATOM 1276 CB ARG B 42 -3.210 -0.305 5.152 1.00 0.00 C ATOM 1277 CG ARG B 42 -4.649 0.222 5.229 1.00 0.00 C ATOM 1278 CD ARG B 42 -4.726 1.697 4.829 1.00 0.00 C ATOM 1279 NE ARG B 42 -4.267 1.918 3.454 1.00 0.00 N ATOM 1280 CZ ARG B 42 -4.976 1.605 2.358 1.00 0.00 C ATOM 1281 NH1 ARG B 42 -6.198 1.065 2.463 1.00 0.00 N ATOM 1282 NH2 ARG B 42 -4.456 1.836 1.145 1.00 0.00 N ATOM 0 H ARG B 42 -1.060 -1.372 5.431 1.00 0.00 H new ATOM 0 HA ARG B 42 -3.539 -1.832 6.620 1.00 0.00 H new ATOM 0 HB2 ARG B 42 -2.561 0.324 5.762 1.00 0.00 H new ATOM 0 HB3 ARG B 42 -2.852 -0.231 4.125 1.00 0.00 H new ATOM 0 HG2 ARG B 42 -5.290 -0.368 4.574 1.00 0.00 H new ATOM 0 HG3 ARG B 42 -5.030 0.098 6.243 1.00 0.00 H new ATOM 0 HD2 ARG B 42 -5.754 2.046 4.929 1.00 0.00 H new ATOM 0 HD3 ARG B 42 -4.120 2.290 5.513 1.00 0.00 H new ATOM 0 HE ARG B 42 -3.347 2.338 3.321 1.00 0.00 H new ATOM 0 HH11 ARG B 42 -6.600 0.887 3.384 1.00 0.00 H new ATOM 0 HH12 ARG B 42 -6.726 0.832 1.622 1.00 0.00 H new ATOM 0 HH21 ARG B 42 -3.527 2.247 1.058 1.00 0.00 H new ATOM 0 HH22 ARG B 42 -4.989 1.600 0.308 1.00 0.00 H new ATOM 1296 N ARG B 43 -3.141 -3.232 3.696 1.00 0.00 N ATOM 1297 CA ARG B 43 -3.707 -4.209 2.789 1.00 0.00 C ATOM 1298 C ARG B 43 -4.223 -5.388 3.604 1.00 0.00 C ATOM 1299 O ARG B 43 -5.334 -5.863 3.377 1.00 0.00 O ATOM 1300 CB ARG B 43 -2.620 -4.644 1.799 1.00 0.00 C ATOM 1301 CG ARG B 43 -3.081 -5.611 0.698 1.00 0.00 C ATOM 1302 CD ARG B 43 -3.900 -4.965 -0.425 1.00 0.00 C ATOM 1303 NE ARG B 43 -3.113 -3.982 -1.183 1.00 0.00 N ATOM 1304 CZ ARG B 43 -3.130 -2.648 -1.023 1.00 0.00 C ATOM 1305 NH1 ARG B 43 -3.880 -2.059 -0.080 1.00 0.00 N ATOM 1306 NH2 ARG B 43 -2.374 -1.885 -1.825 1.00 0.00 N ATOM 0 H ARG B 43 -2.168 -2.996 3.503 1.00 0.00 H new ATOM 0 HA ARG B 43 -4.540 -3.790 2.225 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -2.205 -3.754 1.327 1.00 0.00 H new ATOM 0 HB3 ARG B 43 -1.811 -5.115 2.357 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -2.203 -6.086 0.261 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -3.677 -6.401 1.155 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -4.262 -5.739 -1.101 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -4.777 -4.477 0.000 1.00 0.00 H new ATOM 0 HE ARG B 43 -2.491 -4.350 -1.903 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -4.458 -2.626 0.540 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -3.872 -1.044 0.017 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -1.796 -2.319 -2.545 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -2.377 -0.871 -1.715 1.00 0.00 H new ATOM 1320 N ARG B 44 -3.416 -5.854 4.561 1.00 0.00 N ATOM 1321 CA ARG B 44 -3.810 -6.960 5.413 1.00 0.00 C ATOM 1322 C ARG B 44 -5.076 -6.587 6.171 1.00 0.00 C ATOM 1323 O ARG B 44 -6.106 -7.241 6.027 1.00 0.00 O ATOM 1324 CB ARG B 44 -2.693 -7.277 6.410 1.00 0.00 C ATOM 1325 CG ARG B 44 -1.318 -7.510 5.776 1.00 0.00 C ATOM 1326 CD ARG B 44 -1.340 -8.576 4.683 1.00 0.00 C ATOM 1327 NE ARG B 44 -1.738 -8.001 3.397 1.00 0.00 N ATOM 1328 CZ ARG B 44 -2.016 -8.737 2.311 1.00 0.00 C ATOM 1329 NH1 ARG B 44 -1.941 -10.074 2.362 1.00 0.00 N ATOM 1330 NH2 ARG B 44 -2.368 -8.133 1.168 1.00 0.00 N ATOM 0 H ARG B 44 -2.489 -5.478 4.759 1.00 0.00 H new ATOM 0 HA ARG B 44 -3.996 -7.839 4.796 1.00 0.00 H new ATOM 0 HB2 ARG B 44 -2.616 -6.455 7.122 1.00 0.00 H new ATOM 0 HB3 ARG B 44 -2.972 -8.165 6.977 1.00 0.00 H new ATOM 0 HG2 ARG B 44 -0.954 -6.573 5.355 1.00 0.00 H new ATOM 0 HG3 ARG B 44 -0.612 -7.807 6.551 1.00 0.00 H new ATOM 0 HD2 ARG B 44 -0.353 -9.030 4.593 1.00 0.00 H new ATOM 0 HD3 ARG B 44 -2.032 -9.371 4.960 1.00 0.00 H new ATOM 0 HE ARG B 44 -1.808 -6.986 3.323 1.00 0.00 H new ATOM 0 HH11 ARG B 44 -1.671 -10.537 3.230 1.00 0.00 H new ATOM 0 HH12 ARG B 44 -2.154 -10.629 1.533 1.00 0.00 H new ATOM 0 HH21 ARG B 44 -2.424 -7.115 1.125 1.00 0.00 H new ATOM 0 HH22 ARG B 44 -2.580 -8.691 0.341 1.00 0.00 H new ATOM 1344 N TRP B 45 -4.986 -5.537 6.989 1.00 0.00 N ATOM 1345 CA TRP B 45 -6.087 -5.100 7.824 1.00 0.00 C ATOM 1346 C TRP B 45 -7.302 -4.780 6.964 1.00 0.00 C ATOM 1347 O TRP B 45 -8.406 -5.236 7.254 1.00 0.00 O ATOM 1348 CB TRP B 45 -5.648 -3.866 8.605 1.00 0.00 C ATOM 1349 CG TRP B 45 -6.683 -3.290 9.517 1.00 0.00 C ATOM 1350 CD1 TRP B 45 -7.225 -3.924 10.578 1.00 0.00 C ATOM 1351 CD2 TRP B 45 -7.311 -1.974 9.479 1.00 0.00 C ATOM 1352 NE1 TRP B 45 -8.131 -3.096 11.208 1.00 0.00 N ATOM 1353 CE2 TRP B 45 -8.222 -1.877 10.566 1.00 0.00 C ATOM 1354 CE3 TRP B 45 -7.207 -0.853 8.637 1.00 0.00 C ATOM 1355 CZ2 TRP B 45 -8.982 -0.729 10.807 1.00 0.00 C ATOM 1356 CZ3 TRP B 45 -7.963 0.305 8.872 1.00 0.00 C ATOM 1357 CH2 TRP B 45 -8.848 0.371 9.955 1.00 0.00 C ATOM 0 H TRP B 45 -4.143 -4.970 7.085 1.00 0.00 H new ATOM 0 HA TRP B 45 -6.363 -5.893 8.519 1.00 0.00 H new ATOM 0 HB2 TRP B 45 -4.769 -4.123 9.196 1.00 0.00 H new ATOM 0 HB3 TRP B 45 -5.342 -3.097 7.896 1.00 0.00 H new ATOM 0 HD1 TRP B 45 -6.985 -4.930 10.888 1.00 0.00 H new ATOM 0 HE1 TRP B 45 -8.664 -3.351 12.039 1.00 0.00 H new ATOM 0 HE3 TRP B 45 -6.533 -0.884 7.794 1.00 0.00 H new ATOM 0 HZ2 TRP B 45 -9.665 -0.692 11.642 1.00 0.00 H new ATOM 0 HZ3 TRP B 45 -7.861 1.153 8.212 1.00 0.00 H new ATOM 0 HH2 TRP B 45 -9.424 1.267 10.131 1.00 0.00 H new ATOM 1368 N ARG B 46 -7.102 -3.989 5.908 1.00 0.00 N ATOM 1369 CA ARG B 46 -8.192 -3.562 5.054 1.00 0.00 C ATOM 1370 C ARG B 46 -8.867 -4.796 4.457 1.00 0.00 C ATOM 1371 O ARG B 46 -10.071 -4.985 4.615 1.00 0.00 O ATOM 1372 CB ARG B 46 -7.622 -2.633 3.976 1.00 0.00 C ATOM 1373 CG ARG B 46 -8.625 -1.595 3.460 1.00 0.00 C ATOM 1374 CD ARG B 46 -9.898 -2.211 2.885 1.00 0.00 C ATOM 1375 NE ARG B 46 -9.593 -3.221 1.872 1.00 0.00 N ATOM 1376 CZ ARG B 46 -10.529 -3.994 1.304 1.00 0.00 C ATOM 1377 NH1 ARG B 46 -11.814 -3.865 1.661 1.00 0.00 N ATOM 1378 NH2 ARG B 46 -10.179 -4.897 0.378 1.00 0.00 N ATOM 0 H ARG B 46 -6.187 -3.634 5.630 1.00 0.00 H new ATOM 0 HA ARG B 46 -8.949 -3.012 5.613 1.00 0.00 H new ATOM 0 HB2 ARG B 46 -6.752 -2.115 4.379 1.00 0.00 H new ATOM 0 HB3 ARG B 46 -7.273 -3.236 3.137 1.00 0.00 H new ATOM 0 HG2 ARG B 46 -8.892 -0.923 4.276 1.00 0.00 H new ATOM 0 HG3 ARG B 46 -8.145 -0.989 2.692 1.00 0.00 H new ATOM 0 HD2 ARG B 46 -10.480 -2.663 3.688 1.00 0.00 H new ATOM 0 HD3 ARG B 46 -10.516 -1.428 2.446 1.00 0.00 H new ATOM 0 HE ARG B 46 -8.622 -3.343 1.584 1.00 0.00 H new ATOM 0 HH11 ARG B 46 -12.081 -3.178 2.366 1.00 0.00 H new ATOM 0 HH12 ARG B 46 -12.525 -4.454 1.228 1.00 0.00 H new ATOM 0 HH21 ARG B 46 -9.201 -4.996 0.106 1.00 0.00 H new ATOM 0 HH22 ARG B 46 -10.891 -5.486 -0.055 1.00 0.00 H new ATOM 1392 N GLU B 47 -8.091 -5.659 3.796 1.00 0.00 N ATOM 1393 CA GLU B 47 -8.634 -6.845 3.163 1.00 0.00 C ATOM 1394 C GLU B 47 -9.158 -7.794 4.233 1.00 0.00 C ATOM 1395 O GLU B 47 -10.124 -8.519 4.000 1.00 0.00 O ATOM 1396 CB GLU B 47 -7.529 -7.509 2.336 1.00 0.00 C ATOM 1397 CG GLU B 47 -8.020 -8.692 1.494 1.00 0.00 C ATOM 1398 CD GLU B 47 -8.983 -8.247 0.400 1.00 0.00 C ATOM 1399 OE1 GLU B 47 -10.131 -8.684 0.395 1.00 0.00 O ATOM 1400 OE2 GLU B 47 -8.476 -7.372 -0.515 1.00 0.00 O ATOM 0 H GLU B 47 -7.082 -5.550 3.690 1.00 0.00 H new ATOM 0 HA GLU B 47 -9.461 -6.582 2.504 1.00 0.00 H new ATOM 0 HB2 GLU B 47 -7.083 -6.765 1.676 1.00 0.00 H new ATOM 0 HB3 GLU B 47 -6.742 -7.853 3.007 1.00 0.00 H new ATOM 0 HG2 GLU B 47 -7.166 -9.197 1.043 1.00 0.00 H new ATOM 0 HG3 GLU B 47 -8.514 -9.418 2.140 1.00 0.00 H new ATOM 1408 N ARG B 48 -8.515 -7.791 5.403 1.00 0.00 N ATOM 1409 CA ARG B 48 -8.865 -8.690 6.486 1.00 0.00 C ATOM 1410 C ARG B 48 -10.343 -8.535 6.825 1.00 0.00 C ATOM 1411 O ARG B 48 -11.122 -9.468 6.641 1.00 0.00 O ATOM 1412 CB ARG B 48 -7.987 -8.358 7.695 1.00 0.00 C ATOM 1413 CG ARG B 48 -8.378 -9.095 8.982 1.00 0.00 C ATOM 1414 CD ARG B 48 -8.552 -10.602 8.789 1.00 0.00 C ATOM 1415 NE ARG B 48 -7.412 -11.189 8.083 1.00 0.00 N ATOM 1416 CZ ARG B 48 -7.383 -12.465 7.673 1.00 0.00 C ATOM 1417 NH1 ARG B 48 -8.428 -13.271 7.903 1.00 0.00 N ATOM 1418 NH2 ARG B 48 -6.304 -12.936 7.033 1.00 0.00 N ATOM 0 H ARG B 48 -7.740 -7.164 5.618 1.00 0.00 H new ATOM 0 HA ARG B 48 -8.694 -9.726 6.193 1.00 0.00 H new ATOM 0 HB2 ARG B 48 -6.951 -8.598 7.454 1.00 0.00 H new ATOM 0 HB3 ARG B 48 -8.032 -7.284 7.877 1.00 0.00 H new ATOM 0 HG2 ARG B 48 -7.614 -8.919 9.739 1.00 0.00 H new ATOM 0 HG3 ARG B 48 -9.308 -8.675 9.364 1.00 0.00 H new ATOM 0 HD2 ARG B 48 -8.666 -11.083 9.760 1.00 0.00 H new ATOM 0 HD3 ARG B 48 -9.467 -10.795 8.228 1.00 0.00 H new ATOM 0 HE ARG B 48 -6.601 -10.599 7.894 1.00 0.00 H new ATOM 0 HH11 ARG B 48 -9.249 -12.914 8.392 1.00 0.00 H new ATOM 0 HH12 ARG B 48 -8.402 -14.241 7.590 1.00 0.00 H new ATOM 0 HH21 ARG B 48 -5.507 -12.324 6.859 1.00 0.00 H new ATOM 0 HH22 ARG B 48 -6.280 -13.907 6.720 1.00 0.00 H new ATOM 1432 N GLN B 49 -10.726 -7.361 7.331 1.00 0.00 N ATOM 1433 CA GLN B 49 -12.100 -7.115 7.726 1.00 0.00 C ATOM 1434 C GLN B 49 -13.013 -7.316 6.524 1.00 0.00 C ATOM 1435 O GLN B 49 -14.177 -7.679 6.682 1.00 0.00 O ATOM 1436 CB GLN B 49 -12.235 -5.687 8.256 1.00 0.00 C ATOM 1437 CG GLN B 49 -11.449 -5.484 9.554 1.00 0.00 C ATOM 1438 CD GLN B 49 -11.631 -4.068 10.082 1.00 0.00 C ATOM 1439 OE1 GLN B 49 -10.671 -3.305 10.157 1.00 0.00 O ATOM 1440 NE2 GLN B 49 -12.865 -3.719 10.454 1.00 0.00 N ATOM 0 H GLN B 49 -10.098 -6.570 7.474 1.00 0.00 H new ATOM 0 HA GLN B 49 -12.386 -7.812 8.514 1.00 0.00 H new ATOM 0 HB2 GLN B 49 -11.879 -4.985 7.502 1.00 0.00 H new ATOM 0 HB3 GLN B 49 -13.287 -5.462 8.430 1.00 0.00 H new ATOM 0 HG2 GLN B 49 -11.784 -6.202 10.303 1.00 0.00 H new ATOM 0 HG3 GLN B 49 -10.391 -5.678 9.378 1.00 0.00 H new ATOM 0 HE21 GLN B 49 -13.631 -4.388 10.373 1.00 0.00 H new ATOM 0 HE22 GLN B 49 -13.042 -2.783 10.819 1.00 0.00 H new ATOM 1449 N ARG B 50 -12.483 -7.089 5.321 1.00 0.00 N ATOM 1450 CA ARG B 50 -13.254 -7.239 4.103 1.00 0.00 C ATOM 1451 C ARG B 50 -13.766 -8.676 4.025 1.00 0.00 C ATOM 1452 O ARG B 50 -14.966 -8.907 3.902 1.00 0.00 O ATOM 1453 CB ARG B 50 -12.353 -6.879 2.915 1.00 0.00 C ATOM 1454 CG ARG B 50 -13.107 -6.337 1.696 1.00 0.00 C ATOM 1455 CD ARG B 50 -14.144 -7.308 1.134 1.00 0.00 C ATOM 1456 NE ARG B 50 -13.555 -8.614 0.838 1.00 0.00 N ATOM 1457 CZ ARG B 50 -14.281 -9.674 0.456 1.00 0.00 C ATOM 1458 NH1 ARG B 50 -15.611 -9.568 0.333 1.00 0.00 N ATOM 1459 NH2 ARG B 50 -13.676 -10.841 0.196 1.00 0.00 N ATOM 0 H ARG B 50 -11.516 -6.799 5.172 1.00 0.00 H new ATOM 0 HA ARG B 50 -14.118 -6.575 4.087 1.00 0.00 H new ATOM 0 HB2 ARG B 50 -11.625 -6.135 3.238 1.00 0.00 H new ATOM 0 HB3 ARG B 50 -11.792 -7.765 2.617 1.00 0.00 H new ATOM 0 HG2 ARG B 50 -13.605 -5.407 1.972 1.00 0.00 H new ATOM 0 HG3 ARG B 50 -12.388 -6.094 0.914 1.00 0.00 H new ATOM 0 HD2 ARG B 50 -14.956 -7.429 1.851 1.00 0.00 H new ATOM 0 HD3 ARG B 50 -14.580 -6.891 0.226 1.00 0.00 H new ATOM 0 HE ARG B 50 -12.545 -8.723 0.926 1.00 0.00 H new ATOM 0 HH11 ARG B 50 -16.072 -8.680 0.530 1.00 0.00 H new ATOM 0 HH12 ARG B 50 -16.162 -10.375 0.042 1.00 0.00 H new ATOM 0 HH21 ARG B 50 -12.663 -10.922 0.289 1.00 0.00 H new ATOM 0 HH22 ARG B 50 -14.228 -11.648 -0.095 1.00 0.00 H new ATOM 1473 N ALA B 51 -12.858 -9.649 4.135 1.00 0.00 N ATOM 1474 CA ALA B 51 -13.221 -11.051 4.068 1.00 0.00 C ATOM 1475 C ALA B 51 -14.222 -11.386 5.167 1.00 0.00 C ATOM 1476 O ALA B 51 -15.212 -12.069 4.917 1.00 0.00 O ATOM 1477 CB ALA B 51 -11.961 -11.897 4.230 1.00 0.00 C ATOM 0 H ALA B 51 -11.861 -9.481 4.272 1.00 0.00 H new ATOM 0 HA ALA B 51 -13.683 -11.264 3.104 1.00 0.00 H new ATOM 0 HB1 ALA B 51 -12.224 -12.954 4.181 1.00 0.00 H new ATOM 0 HB2 ALA B 51 -11.259 -11.660 3.431 1.00 0.00 H new ATOM 0 HB3 ALA B 51 -11.500 -11.682 5.194 1.00 0.00 H new ATOM 1483 N ALA B 52 -13.958 -10.915 6.388 1.00 0.00 N ATOM 1484 CA ALA B 52 -14.786 -11.238 7.534 1.00 0.00 C ATOM 1485 C ALA B 52 -16.232 -10.840 7.269 1.00 0.00 C ATOM 1486 O ALA B 52 -17.146 -11.606 7.567 1.00 0.00 O ATOM 1487 CB ALA B 52 -14.257 -10.495 8.756 1.00 0.00 C ATOM 0 H ALA B 52 -13.169 -10.305 6.601 1.00 0.00 H new ATOM 0 HA ALA B 52 -14.751 -12.312 7.714 1.00 0.00 H new ATOM 0 HB1 ALA B 52 -14.875 -10.733 9.622 1.00 0.00 H new ATOM 0 HB2 ALA B 52 -13.228 -10.799 8.949 1.00 0.00 H new ATOM 0 HB3 ALA B 52 -14.289 -9.421 8.571 1.00 0.00 H new ATOM 1493 N ALA B 53 -16.437 -9.638 6.723 1.00 0.00 N ATOM 1494 CA ALA B 53 -17.769 -9.114 6.485 1.00 0.00 C ATOM 1495 C ALA B 53 -18.571 -10.096 5.643 1.00 0.00 C ATOM 1496 O ALA B 53 -19.687 -10.458 6.009 1.00 0.00 O ATOM 1497 CB ALA B 53 -17.657 -7.772 5.766 1.00 0.00 C ATOM 0 H ALA B 53 -15.685 -9.011 6.438 1.00 0.00 H new ATOM 0 HA ALA B 53 -18.283 -8.973 7.436 1.00 0.00 H new ATOM 0 HB1 ALA B 53 -18.655 -7.372 5.584 1.00 0.00 H new ATOM 0 HB2 ALA B 53 -17.094 -7.074 6.385 1.00 0.00 H new ATOM 0 HB3 ALA B 53 -17.143 -7.911 4.815 1.00 0.00 H new ATOM 1503 N ALA B 54 -17.999 -10.536 4.520 1.00 0.00 N ATOM 1504 CA ALA B 54 -18.654 -11.498 3.657 1.00 0.00 C ATOM 1505 C ALA B 54 -19.002 -12.741 4.463 1.00 0.00 C ATOM 1506 O ALA B 54 -20.081 -13.307 4.301 1.00 0.00 O ATOM 1507 CB ALA B 54 -17.723 -11.856 2.502 1.00 0.00 C ATOM 0 H ALA B 54 -17.081 -10.235 4.194 1.00 0.00 H new ATOM 0 HA ALA B 54 -19.571 -11.072 3.251 1.00 0.00 H new ATOM 0 HB1 ALA B 54 -18.213 -12.580 1.851 1.00 0.00 H new ATOM 0 HB2 ALA B 54 -17.487 -10.957 1.933 1.00 0.00 H new ATOM 0 HB3 ALA B 54 -16.803 -12.287 2.897 1.00 0.00 H new ATOM 1513 N ARG B 55 -18.088 -13.156 5.343 1.00 0.00 N ATOM 1514 CA ARG B 55 -18.303 -14.304 6.201 1.00 0.00 C ATOM 1515 C ARG B 55 -19.592 -14.103 6.988 1.00 0.00 C ATOM 1516 O ARG B 55 -19.573 -13.418 8.008 1.00 0.00 O ATOM 1517 CB ARG B 55 -17.098 -14.447 7.135 1.00 0.00 C ATOM 1518 CG ARG B 55 -17.244 -15.528 8.214 1.00 0.00 C ATOM 1519 CD ARG B 55 -17.575 -16.903 7.635 1.00 0.00 C ATOM 1520 NE ARG B 55 -17.366 -17.948 8.638 1.00 0.00 N ATOM 1521 CZ ARG B 55 -17.478 -19.254 8.360 1.00 0.00 C ATOM 1522 NH1 ARG B 55 -17.793 -19.651 7.119 1.00 0.00 N ATOM 1523 NH2 ARG B 55 -17.275 -20.164 9.323 1.00 0.00 N ATOM 1524 OXT ARG B 55 -20.697 -14.725 6.486 1.00 0.00 O ATOM 0 H ARG B 55 -17.184 -12.702 5.474 1.00 0.00 H new ATOM 0 HA ARG B 55 -18.401 -15.217 5.614 1.00 0.00 H new ATOM 0 HB2 ARG B 55 -16.216 -14.669 6.535 1.00 0.00 H new ATOM 0 HB3 ARG B 55 -16.919 -13.489 7.623 1.00 0.00 H new ATOM 0 HG2 ARG B 55 -16.317 -15.593 8.784 1.00 0.00 H new ATOM 0 HG3 ARG B 55 -18.028 -15.235 8.912 1.00 0.00 H new ATOM 0 HD2 ARG B 55 -18.610 -16.920 7.294 1.00 0.00 H new ATOM 0 HD3 ARG B 55 -16.949 -17.097 6.764 1.00 0.00 H new ATOM 0 HE ARG B 55 -17.125 -17.670 9.589 1.00 0.00 H new ATOM 0 HH11 ARG B 55 -17.948 -18.959 6.386 1.00 0.00 H new ATOM 0 HH12 ARG B 55 -17.878 -20.645 6.908 1.00 0.00 H new ATOM 0 HH21 ARG B 55 -17.035 -19.862 10.267 1.00 0.00 H new ATOM 0 HH22 ARG B 55 -17.360 -21.158 9.111 1.00 0.00 H new