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 Set 1.1: B 34 THR OG1 : rot 121:sc= 1.21 USER MOD Set 1.2: B 36 GLN : amide:sc= 0.989 K(o=2.2,f=-4.1!) USER MOD Single : B 40 ASN : amide:sc= -0.937 K(o=-0.94,f=-2.4!) USER MOD Single : B 49 GLN : amide:sc= -0.187 X(o=-0.19,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1106 N ASP B 33 9.234 2.125 8.623 1.00 0.00 N ATOM 1107 CA ASP B 33 8.035 2.052 7.774 1.00 0.00 C ATOM 1108 C ASP B 33 8.032 3.181 6.753 1.00 0.00 C ATOM 1109 O ASP B 33 8.760 4.158 6.914 1.00 0.00 O ATOM 1110 CB ASP B 33 6.780 2.135 8.643 1.00 0.00 C ATOM 1111 CG ASP B 33 6.733 3.404 9.488 1.00 0.00 C ATOM 1112 OD1 ASP B 33 7.557 4.297 9.302 1.00 0.00 O ATOM 1113 OD2 ASP B 33 5.742 3.447 10.424 1.00 0.00 O ATOM 0 HA ASP B 33 8.044 1.102 7.240 1.00 0.00 H new ATOM 0 HB2 ASP B 33 5.897 2.096 8.004 1.00 0.00 H new ATOM 0 HB3 ASP B 33 6.738 1.265 9.298 1.00 0.00 H new ATOM 1121 N THR B 34 7.222 3.023 5.700 1.00 0.00 N ATOM 1122 CA THR B 34 7.089 3.989 4.621 1.00 0.00 C ATOM 1123 C THR B 34 5.634 4.012 4.164 1.00 0.00 C ATOM 1124 O THR B 34 4.796 3.315 4.732 1.00 0.00 O ATOM 1125 CB THR B 34 8.010 3.599 3.459 1.00 0.00 C ATOM 1126 OG1 THR B 34 7.613 2.341 2.963 1.00 0.00 O ATOM 1127 CG2 THR B 34 9.471 3.510 3.901 1.00 0.00 C ATOM 0 H THR B 34 6.631 2.200 5.578 1.00 0.00 H new ATOM 0 HA THR B 34 7.377 4.982 4.968 1.00 0.00 H new ATOM 0 HB THR B 34 7.929 4.368 2.691 1.00 0.00 H new ATOM 0 HG1 THR B 34 7.368 2.424 2.018 1.00 0.00 H new ATOM 0 HG21 THR B 34 10.092 3.231 3.050 1.00 0.00 H new ATOM 0 HG22 THR B 34 9.795 4.477 4.285 1.00 0.00 H new ATOM 0 HG23 THR B 34 9.569 2.758 4.684 1.00 0.00 H new ATOM 1135 N ARG B 35 5.340 4.817 3.140 1.00 0.00 N ATOM 1136 CA ARG B 35 4.008 4.941 2.580 1.00 0.00 C ATOM 1137 C ARG B 35 3.454 3.559 2.250 1.00 0.00 C ATOM 1138 O ARG B 35 2.277 3.289 2.476 1.00 0.00 O ATOM 1139 CB ARG B 35 4.093 5.790 1.311 1.00 0.00 C ATOM 1140 CG ARG B 35 2.718 6.277 0.842 1.00 0.00 C ATOM 1141 CD ARG B 35 2.439 7.710 1.307 1.00 0.00 C ATOM 1142 NE ARG B 35 3.270 8.685 0.592 1.00 0.00 N ATOM 1143 CZ ARG B 35 3.096 9.029 -0.695 1.00 0.00 C ATOM 1144 NH1 ARG B 35 2.045 8.576 -1.393 1.00 0.00 N ATOM 1145 NH2 ARG B 35 3.985 9.835 -1.292 1.00 0.00 N ATOM 0 H ARG B 35 6.034 5.404 2.677 1.00 0.00 H new ATOM 0 HA ARG B 35 3.342 5.417 3.300 1.00 0.00 H new ATOM 0 HB2 ARG B 35 4.737 6.650 1.495 1.00 0.00 H new ATOM 0 HB3 ARG B 35 4.559 5.207 0.517 1.00 0.00 H new ATOM 0 HG2 ARG B 35 2.666 6.230 -0.246 1.00 0.00 H new ATOM 0 HG3 ARG B 35 1.945 5.612 1.227 1.00 0.00 H new ATOM 0 HD2 ARG B 35 1.386 7.945 1.150 1.00 0.00 H new ATOM 0 HD3 ARG B 35 2.627 7.788 2.378 1.00 0.00 H new ATOM 0 HE ARG B 35 4.030 9.131 1.106 1.00 0.00 H new ATOM 0 HH11 ARG B 35 1.364 7.961 -0.948 1.00 0.00 H new ATOM 0 HH12 ARG B 35 1.927 8.846 -2.369 1.00 0.00 H new ATOM 0 HH21 ARG B 35 4.789 10.184 -0.769 1.00 0.00 H new ATOM 0 HH22 ARG B 35 3.858 10.099 -2.269 1.00 0.00 H new ATOM 1159 N GLN B 36 4.305 2.692 1.695 1.00 0.00 N ATOM 1160 CA GLN B 36 3.882 1.393 1.210 1.00 0.00 C ATOM 1161 C GLN B 36 3.378 0.546 2.371 1.00 0.00 C ATOM 1162 O GLN B 36 2.252 0.055 2.330 1.00 0.00 O ATOM 1163 CB GLN B 36 5.056 0.683 0.528 1.00 0.00 C ATOM 1164 CG GLN B 36 5.508 1.345 -0.779 1.00 0.00 C ATOM 1165 CD GLN B 36 6.199 2.686 -0.563 1.00 0.00 C ATOM 1166 OE1 GLN B 36 6.769 2.936 0.496 1.00 0.00 O ATOM 1167 NE2 GLN B 36 6.149 3.552 -1.577 1.00 0.00 N ATOM 0 H GLN B 36 5.301 2.878 1.573 1.00 0.00 H new ATOM 0 HA GLN B 36 3.077 1.530 0.488 1.00 0.00 H new ATOM 0 HB2 GLN B 36 5.899 0.651 1.218 1.00 0.00 H new ATOM 0 HB3 GLN B 36 4.773 -0.349 0.322 1.00 0.00 H new ATOM 0 HG2 GLN B 36 6.188 0.673 -1.303 1.00 0.00 H new ATOM 0 HG3 GLN B 36 4.642 1.489 -1.425 1.00 0.00 H new ATOM 0 HE21 GLN B 36 5.664 3.301 -2.439 1.00 0.00 H new ATOM 0 HE22 GLN B 36 6.596 4.465 -1.491 1.00 0.00 H new ATOM 1176 N ALA B 37 4.223 0.364 3.392 1.00 0.00 N ATOM 1177 CA ALA B 37 3.915 -0.472 4.539 1.00 0.00 C ATOM 1178 C ALA B 37 2.557 -0.100 5.119 1.00 0.00 C ATOM 1179 O ALA B 37 1.733 -0.974 5.380 1.00 0.00 O ATOM 1180 CB ALA B 37 5.002 -0.281 5.593 1.00 0.00 C ATOM 0 H ALA B 37 5.144 0.799 3.438 1.00 0.00 H new ATOM 0 HA ALA B 37 3.879 -1.516 4.228 1.00 0.00 H new ATOM 0 HB1 ALA B 37 4.782 -0.904 6.460 1.00 0.00 H new ATOM 0 HB2 ALA B 37 5.967 -0.568 5.176 1.00 0.00 H new ATOM 0 HB3 ALA B 37 5.034 0.765 5.897 1.00 0.00 H new ATOM 1186 N ARG B 38 2.319 1.199 5.309 1.00 0.00 N ATOM 1187 CA ARG B 38 1.047 1.670 5.820 1.00 0.00 C ATOM 1188 C ARG B 38 -0.059 1.274 4.851 1.00 0.00 C ATOM 1189 O ARG B 38 -1.040 0.647 5.245 1.00 0.00 O ATOM 1190 CB ARG B 38 1.080 3.193 5.972 1.00 0.00 C ATOM 1191 CG ARG B 38 2.244 3.720 6.818 1.00 0.00 C ATOM 1192 CD ARG B 38 2.290 3.103 8.217 1.00 0.00 C ATOM 1193 NE ARG B 38 3.135 3.898 9.113 1.00 0.00 N ATOM 1194 CZ ARG B 38 2.762 5.058 9.675 1.00 0.00 C ATOM 1195 NH1 ARG B 38 1.546 5.574 9.442 1.00 0.00 N ATOM 1196 NH2 ARG B 38 3.613 5.708 10.480 1.00 0.00 N ATOM 0 H ARG B 38 2.995 1.937 5.114 1.00 0.00 H new ATOM 0 HA ARG B 38 0.858 1.221 6.795 1.00 0.00 H new ATOM 0 HB2 ARG B 38 1.134 3.644 4.981 1.00 0.00 H new ATOM 0 HB3 ARG B 38 0.143 3.521 6.421 1.00 0.00 H new ATOM 0 HG2 ARG B 38 3.183 3.513 6.304 1.00 0.00 H new ATOM 0 HG3 ARG B 38 2.161 4.803 6.907 1.00 0.00 H new ATOM 0 HD2 ARG B 38 1.281 3.040 8.624 1.00 0.00 H new ATOM 0 HD3 ARG B 38 2.674 2.085 8.157 1.00 0.00 H new ATOM 0 HE ARG B 38 4.069 3.546 9.323 1.00 0.00 H new ATOM 0 HH11 ARG B 38 0.892 5.084 8.831 1.00 0.00 H new ATOM 0 HH12 ARG B 38 1.275 6.457 9.875 1.00 0.00 H new ATOM 0 HH21 ARG B 38 4.539 5.321 10.663 1.00 0.00 H new ATOM 0 HH22 ARG B 38 3.335 6.590 10.910 1.00 0.00 H new ATOM 1210 N ARG B 39 0.104 1.652 3.582 1.00 0.00 N ATOM 1211 CA ARG B 39 -0.892 1.406 2.558 1.00 0.00 C ATOM 1212 C ARG B 39 -1.212 -0.083 2.501 1.00 0.00 C ATOM 1213 O ARG B 39 -2.376 -0.471 2.564 1.00 0.00 O ATOM 1214 CB ARG B 39 -0.337 1.904 1.222 1.00 0.00 C ATOM 1215 CG ARG B 39 -1.274 1.704 0.025 1.00 0.00 C ATOM 1216 CD ARG B 39 -2.631 2.389 0.194 1.00 0.00 C ATOM 1217 NE ARG B 39 -3.293 2.546 -1.101 1.00 0.00 N ATOM 1218 CZ ARG B 39 -4.533 3.037 -1.229 1.00 0.00 C ATOM 1219 NH1 ARG B 39 -5.227 3.399 -0.141 1.00 0.00 N ATOM 1220 NH2 ARG B 39 -5.079 3.168 -2.446 1.00 0.00 N ATOM 0 H ARG B 39 0.934 2.138 3.243 1.00 0.00 H new ATOM 0 HA ARG B 39 -1.817 1.937 2.783 1.00 0.00 H new ATOM 0 HB2 ARG B 39 -0.107 2.966 1.313 1.00 0.00 H new ATOM 0 HB3 ARG B 39 0.603 1.390 1.020 1.00 0.00 H new ATOM 0 HG2 ARG B 39 -0.791 2.088 -0.873 1.00 0.00 H new ATOM 0 HG3 ARG B 39 -1.431 0.636 -0.130 1.00 0.00 H new ATOM 0 HD2 ARG B 39 -3.261 1.801 0.862 1.00 0.00 H new ATOM 0 HD3 ARG B 39 -2.496 3.365 0.660 1.00 0.00 H new ATOM 0 HE ARG B 39 -2.789 2.270 -1.943 1.00 0.00 H new ATOM 0 HH11 ARG B 39 -4.811 3.301 0.785 1.00 0.00 H new ATOM 0 HH12 ARG B 39 -6.171 3.773 -0.239 1.00 0.00 H new ATOM 0 HH21 ARG B 39 -4.551 2.894 -3.274 1.00 0.00 H new ATOM 0 HH22 ARG B 39 -6.023 3.542 -2.544 1.00 0.00 H new ATOM 1234 N ASN B 40 -0.172 -0.912 2.382 1.00 0.00 N ATOM 1235 CA ASN B 40 -0.319 -2.354 2.315 1.00 0.00 C ATOM 1236 C ASN B 40 -1.147 -2.851 3.492 1.00 0.00 C ATOM 1237 O ASN B 40 -2.037 -3.680 3.320 1.00 0.00 O ATOM 1238 CB ASN B 40 1.069 -2.990 2.338 1.00 0.00 C ATOM 1239 CG ASN B 40 1.905 -2.512 1.158 1.00 0.00 C ATOM 1240 OD1 ASN B 40 1.394 -1.841 0.265 1.00 0.00 O ATOM 1241 ND2 ASN B 40 3.196 -2.855 1.159 1.00 0.00 N ATOM 0 H ASN B 40 0.796 -0.593 2.330 1.00 0.00 H new ATOM 0 HA ASN B 40 -0.833 -2.631 1.395 1.00 0.00 H new ATOM 0 HB2 ASN B 40 1.573 -2.739 3.271 1.00 0.00 H new ATOM 0 HB3 ASN B 40 0.977 -4.076 2.307 1.00 0.00 H new ATOM 0 HD21 ASN B 40 3.803 -2.558 0.395 1.00 0.00 H new ATOM 0 HD22 ASN B 40 3.575 -3.414 1.924 1.00 0.00 H new ATOM 1248 N ARG B 41 -0.850 -2.346 4.691 1.00 0.00 N ATOM 1249 CA ARG B 41 -1.527 -2.782 5.897 1.00 0.00 C ATOM 1250 C ARG B 41 -3.030 -2.579 5.750 1.00 0.00 C ATOM 1251 O ARG B 41 -3.800 -3.512 5.967 1.00 0.00 O ATOM 1252 CB ARG B 41 -1.010 -1.979 7.091 1.00 0.00 C ATOM 1253 CG ARG B 41 0.468 -2.263 7.375 1.00 0.00 C ATOM 1254 CD ARG B 41 0.940 -1.465 8.592 1.00 0.00 C ATOM 1255 NE ARG B 41 2.362 -1.700 8.859 1.00 0.00 N ATOM 1256 CZ ARG B 41 2.850 -2.808 9.439 1.00 0.00 C ATOM 1257 NH1 ARG B 41 2.033 -3.802 9.815 1.00 0.00 N ATOM 1258 NH2 ARG B 41 4.169 -2.922 9.644 1.00 0.00 N ATOM 0 H ARG B 41 -0.139 -1.631 4.845 1.00 0.00 H new ATOM 0 HA ARG B 41 -1.327 -3.841 6.060 1.00 0.00 H new ATOM 0 HB2 ARG B 41 -1.144 -0.915 6.898 1.00 0.00 H new ATOM 0 HB3 ARG B 41 -1.602 -2.220 7.974 1.00 0.00 H new ATOM 0 HG2 ARG B 41 0.613 -3.329 7.553 1.00 0.00 H new ATOM 0 HG3 ARG B 41 1.069 -2.000 6.505 1.00 0.00 H new ATOM 0 HD2 ARG B 41 0.770 -0.402 8.422 1.00 0.00 H new ATOM 0 HD3 ARG B 41 0.352 -1.746 9.465 1.00 0.00 H new ATOM 0 HE ARG B 41 3.024 -0.974 8.586 1.00 0.00 H new ATOM 0 HH11 ARG B 41 1.028 -3.722 9.661 1.00 0.00 H new ATOM 0 HH12 ARG B 41 2.417 -4.639 10.255 1.00 0.00 H new ATOM 0 HH21 ARG B 41 4.796 -2.169 9.360 1.00 0.00 H new ATOM 0 HH22 ARG B 41 4.546 -3.761 10.084 1.00 0.00 H new ATOM 1272 N ARG B 42 -3.446 -1.359 5.395 1.00 0.00 N ATOM 1273 CA ARG B 42 -4.854 -1.028 5.258 1.00 0.00 C ATOM 1274 C ARG B 42 -5.512 -2.007 4.296 1.00 0.00 C ATOM 1275 O ARG B 42 -6.477 -2.677 4.658 1.00 0.00 O ATOM 1276 CB ARG B 42 -4.997 0.402 4.731 1.00 0.00 C ATOM 1277 CG ARG B 42 -4.502 1.435 5.748 1.00 0.00 C ATOM 1278 CD ARG B 42 -4.662 2.853 5.196 1.00 0.00 C ATOM 1279 NE ARG B 42 -4.188 3.851 6.159 1.00 0.00 N ATOM 1280 CZ ARG B 42 -4.868 4.232 7.252 1.00 0.00 C ATOM 1281 NH1 ARG B 42 -6.070 3.708 7.528 1.00 0.00 N ATOM 1282 NH2 ARG B 42 -4.339 5.147 8.075 1.00 0.00 N ATOM 0 H ARG B 42 -2.815 -0.583 5.197 1.00 0.00 H new ATOM 0 HA ARG B 42 -5.343 -1.098 6.230 1.00 0.00 H new ATOM 0 HB2 ARG B 42 -4.433 0.506 3.804 1.00 0.00 H new ATOM 0 HB3 ARG B 42 -6.042 0.599 4.492 1.00 0.00 H new ATOM 0 HG2 ARG B 42 -5.062 1.335 6.678 1.00 0.00 H new ATOM 0 HG3 ARG B 42 -3.455 1.247 5.985 1.00 0.00 H new ATOM 0 HD2 ARG B 42 -4.105 2.949 4.264 1.00 0.00 H new ATOM 0 HD3 ARG B 42 -5.710 3.039 4.961 1.00 0.00 H new ATOM 0 HE ARG B 42 -3.281 4.285 5.987 1.00 0.00 H new ATOM 0 HH11 ARG B 42 -6.478 3.011 6.905 1.00 0.00 H new ATOM 0 HH12 ARG B 42 -6.577 4.006 8.362 1.00 0.00 H new ATOM 0 HH21 ARG B 42 -3.425 5.550 7.870 1.00 0.00 H new ATOM 0 HH22 ARG B 42 -4.850 5.441 8.907 1.00 0.00 H new ATOM 1296 N ARG B 43 -4.973 -2.105 3.079 1.00 0.00 N ATOM 1297 CA ARG B 43 -5.417 -3.090 2.114 1.00 0.00 C ATOM 1298 C ARG B 43 -5.338 -4.462 2.772 1.00 0.00 C ATOM 1299 O ARG B 43 -6.262 -5.265 2.669 1.00 0.00 O ATOM 1300 CB ARG B 43 -4.516 -2.984 0.877 1.00 0.00 C ATOM 1301 CG ARG B 43 -5.030 -3.662 -0.403 1.00 0.00 C ATOM 1302 CD ARG B 43 -4.889 -5.186 -0.459 1.00 0.00 C ATOM 1303 NE ARG B 43 -3.503 -5.617 -0.268 1.00 0.00 N ATOM 1304 CZ ARG B 43 -3.118 -6.896 -0.383 1.00 0.00 C ATOM 1305 NH1 ARG B 43 -4.017 -7.841 -0.690 1.00 0.00 N ATOM 1306 NH2 ARG B 43 -1.835 -7.228 -0.191 1.00 0.00 N ATOM 0 H ARG B 43 -4.221 -1.503 2.744 1.00 0.00 H new ATOM 0 HA ARG B 43 -6.447 -2.925 1.797 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -4.353 -1.928 0.662 1.00 0.00 H new ATOM 0 HB3 ARG B 43 -3.545 -3.412 1.124 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -6.083 -3.410 -0.526 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -4.499 -3.236 -1.254 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -5.518 -5.636 0.309 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -5.252 -5.548 -1.421 1.00 0.00 H new ATOM 0 HE ARG B 43 -2.800 -4.914 -0.038 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -4.994 -7.587 -0.836 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -3.724 -8.814 -0.778 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -1.151 -6.508 0.043 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -1.541 -8.201 -0.278 1.00 0.00 H new ATOM 1320 N ARG B 44 -4.238 -4.695 3.493 1.00 0.00 N ATOM 1321 CA ARG B 44 -3.963 -5.958 4.148 1.00 0.00 C ATOM 1322 C ARG B 44 -5.141 -6.360 5.027 1.00 0.00 C ATOM 1323 O ARG B 44 -5.613 -7.492 4.952 1.00 0.00 O ATOM 1324 CB ARG B 44 -2.694 -5.787 4.989 1.00 0.00 C ATOM 1325 CG ARG B 44 -2.271 -7.021 5.798 1.00 0.00 C ATOM 1326 CD ARG B 44 -2.041 -8.281 4.960 1.00 0.00 C ATOM 1327 NE ARG B 44 -1.162 -8.023 3.818 1.00 0.00 N ATOM 1328 CZ ARG B 44 -0.884 -8.952 2.892 1.00 0.00 C ATOM 1329 NH1 ARG B 44 -1.416 -10.178 2.990 1.00 0.00 N ATOM 1330 NH2 ARG B 44 -0.072 -8.655 1.868 1.00 0.00 N ATOM 0 H ARG B 44 -3.509 -3.996 3.635 1.00 0.00 H new ATOM 0 HA ARG B 44 -3.816 -6.746 3.410 1.00 0.00 H new ATOM 0 HB2 ARG B 44 -1.874 -5.509 4.327 1.00 0.00 H new ATOM 0 HB3 ARG B 44 -2.844 -4.956 5.678 1.00 0.00 H new ATOM 0 HG2 ARG B 44 -1.354 -6.788 6.340 1.00 0.00 H new ATOM 0 HG3 ARG B 44 -3.037 -7.231 6.544 1.00 0.00 H new ATOM 0 HD2 ARG B 44 -1.604 -9.059 5.586 1.00 0.00 H new ATOM 0 HD3 ARG B 44 -2.999 -8.660 4.603 1.00 0.00 H new ATOM 0 HE ARG B 44 -0.744 -7.098 3.723 1.00 0.00 H new ATOM 0 HH11 ARG B 44 -2.033 -10.405 3.770 1.00 0.00 H new ATOM 0 HH12 ARG B 44 -1.204 -10.884 2.285 1.00 0.00 H new ATOM 0 HH21 ARG B 44 0.334 -7.722 1.793 1.00 0.00 H new ATOM 0 HH22 ARG B 44 0.140 -9.362 1.163 1.00 0.00 H new ATOM 1344 N TRP B 45 -5.608 -5.435 5.869 1.00 0.00 N ATOM 1345 CA TRP B 45 -6.671 -5.721 6.811 1.00 0.00 C ATOM 1346 C TRP B 45 -7.928 -6.163 6.074 1.00 0.00 C ATOM 1347 O TRP B 45 -8.470 -7.229 6.358 1.00 0.00 O ATOM 1348 CB TRP B 45 -6.962 -4.464 7.625 1.00 0.00 C ATOM 1349 CG TRP B 45 -8.060 -4.609 8.629 1.00 0.00 C ATOM 1350 CD1 TRP B 45 -7.935 -5.190 9.842 1.00 0.00 C ATOM 1351 CD2 TRP B 45 -9.452 -4.182 8.536 1.00 0.00 C ATOM 1352 NE1 TRP B 45 -9.142 -5.147 10.509 1.00 0.00 N ATOM 1353 CE2 TRP B 45 -10.112 -4.529 9.745 1.00 0.00 C ATOM 1354 CE3 TRP B 45 -10.225 -3.540 7.552 1.00 0.00 C ATOM 1355 CZ2 TRP B 45 -11.462 -4.246 9.970 1.00 0.00 C ATOM 1356 CZ3 TRP B 45 -11.581 -3.254 7.767 1.00 0.00 C ATOM 1357 CH2 TRP B 45 -12.201 -3.602 8.973 1.00 0.00 C ATOM 0 H TRP B 45 -5.258 -4.478 5.911 1.00 0.00 H new ATOM 0 HA TRP B 45 -6.359 -6.528 7.474 1.00 0.00 H new ATOM 0 HB2 TRP B 45 -6.051 -4.165 8.144 1.00 0.00 H new ATOM 0 HB3 TRP B 45 -7.219 -3.656 6.940 1.00 0.00 H new ATOM 0 HD1 TRP B 45 -7.026 -5.624 10.232 1.00 0.00 H new ATOM 0 HE1 TRP B 45 -9.297 -5.523 11.444 1.00 0.00 H new ATOM 0 HE3 TRP B 45 -9.766 -3.262 6.614 1.00 0.00 H new ATOM 0 HZ2 TRP B 45 -11.929 -4.522 10.904 1.00 0.00 H new ATOM 0 HZ3 TRP B 45 -12.152 -2.761 6.995 1.00 0.00 H new ATOM 0 HH2 TRP B 45 -13.245 -3.374 9.132 1.00 0.00 H new ATOM 1368 N ARG B 46 -8.405 -5.330 5.146 1.00 0.00 N ATOM 1369 CA ARG B 46 -9.661 -5.576 4.463 1.00 0.00 C ATOM 1370 C ARG B 46 -9.623 -6.935 3.781 1.00 0.00 C ATOM 1371 O ARG B 46 -10.636 -7.628 3.725 1.00 0.00 O ATOM 1372 CB ARG B 46 -9.902 -4.482 3.422 1.00 0.00 C ATOM 1373 CG ARG B 46 -10.002 -3.093 4.065 1.00 0.00 C ATOM 1374 CD ARG B 46 -10.446 -2.044 3.045 1.00 0.00 C ATOM 1375 NE ARG B 46 -9.523 -1.967 1.912 1.00 0.00 N ATOM 1376 CZ ARG B 46 -9.767 -1.229 0.820 1.00 0.00 C ATOM 1377 NH1 ARG B 46 -10.890 -0.503 0.734 1.00 0.00 N ATOM 1378 NH2 ARG B 46 -8.885 -1.219 -0.189 1.00 0.00 N ATOM 0 H ARG B 46 -7.931 -4.475 4.854 1.00 0.00 H new ATOM 0 HA ARG B 46 -10.472 -5.567 5.191 1.00 0.00 H new ATOM 0 HB2 ARG B 46 -9.090 -4.488 2.695 1.00 0.00 H new ATOM 0 HB3 ARG B 46 -10.821 -4.696 2.876 1.00 0.00 H new ATOM 0 HG2 ARG B 46 -10.711 -3.122 4.893 1.00 0.00 H new ATOM 0 HG3 ARG B 46 -9.035 -2.812 4.483 1.00 0.00 H new ATOM 0 HD2 ARG B 46 -11.446 -2.287 2.684 1.00 0.00 H new ATOM 0 HD3 ARG B 46 -10.510 -1.070 3.529 1.00 0.00 H new ATOM 0 HE ARG B 46 -8.654 -2.499 1.955 1.00 0.00 H new ATOM 0 HH11 ARG B 46 -11.562 -0.511 1.501 1.00 0.00 H new ATOM 0 HH12 ARG B 46 -11.072 0.057 -0.098 1.00 0.00 H new ATOM 0 HH21 ARG B 46 -8.030 -1.772 -0.125 1.00 0.00 H new ATOM 0 HH22 ARG B 46 -9.068 -0.658 -1.021 1.00 0.00 H new ATOM 1392 N GLU B 47 -8.456 -7.322 3.263 1.00 0.00 N ATOM 1393 CA GLU B 47 -8.313 -8.601 2.598 1.00 0.00 C ATOM 1394 C GLU B 47 -8.447 -9.722 3.622 1.00 0.00 C ATOM 1395 O GLU B 47 -9.293 -10.601 3.475 1.00 0.00 O ATOM 1396 CB GLU B 47 -6.948 -8.656 1.911 1.00 0.00 C ATOM 1397 CG GLU B 47 -6.776 -9.968 1.148 1.00 0.00 C ATOM 1398 CD GLU B 47 -6.842 -11.166 2.085 1.00 0.00 C ATOM 1399 OE1 GLU B 47 -6.039 -11.249 3.012 1.00 0.00 O ATOM 1400 OE2 GLU B 47 -7.813 -12.083 1.808 1.00 0.00 O ATOM 0 H GLU B 47 -7.603 -6.764 3.295 1.00 0.00 H new ATOM 0 HA GLU B 47 -9.092 -8.724 1.846 1.00 0.00 H new ATOM 0 HB2 GLU B 47 -6.847 -7.815 1.225 1.00 0.00 H new ATOM 0 HB3 GLU B 47 -6.157 -8.557 2.655 1.00 0.00 H new ATOM 0 HG2 GLU B 47 -7.553 -10.054 0.389 1.00 0.00 H new ATOM 0 HG3 GLU B 47 -5.819 -9.965 0.626 1.00 0.00 H new ATOM 1408 N ARG B 48 -7.608 -9.688 4.660 1.00 0.00 N ATOM 1409 CA ARG B 48 -7.595 -10.717 5.680 1.00 0.00 C ATOM 1410 C ARG B 48 -8.955 -10.754 6.375 1.00 0.00 C ATOM 1411 O ARG B 48 -9.625 -11.784 6.373 1.00 0.00 O ATOM 1412 CB ARG B 48 -6.450 -10.407 6.654 1.00 0.00 C ATOM 1413 CG ARG B 48 -5.930 -11.622 7.432 1.00 0.00 C ATOM 1414 CD ARG B 48 -6.972 -12.303 8.319 1.00 0.00 C ATOM 1415 NE ARG B 48 -7.646 -11.346 9.197 1.00 0.00 N ATOM 1416 CZ ARG B 48 -8.652 -11.692 10.012 1.00 0.00 C ATOM 1417 NH1 ARG B 48 -9.095 -12.957 10.031 1.00 0.00 N ATOM 1418 NH2 ARG B 48 -9.215 -10.773 10.808 1.00 0.00 N ATOM 0 H ARG B 48 -6.924 -8.946 4.809 1.00 0.00 H new ATOM 0 HA ARG B 48 -7.425 -11.705 5.251 1.00 0.00 H new ATOM 0 HB2 ARG B 48 -5.623 -9.968 6.095 1.00 0.00 H new ATOM 0 HB3 ARG B 48 -6.789 -9.654 7.365 1.00 0.00 H new ATOM 0 HG2 ARG B 48 -5.543 -12.353 6.722 1.00 0.00 H new ATOM 0 HG3 ARG B 48 -5.092 -11.307 8.054 1.00 0.00 H new ATOM 0 HD2 ARG B 48 -7.710 -12.805 7.693 1.00 0.00 H new ATOM 0 HD3 ARG B 48 -6.489 -13.072 8.922 1.00 0.00 H new ATOM 0 HE ARG B 48 -7.337 -10.374 9.188 1.00 0.00 H new ATOM 0 HH11 ARG B 48 -8.666 -13.657 9.425 1.00 0.00 H new ATOM 0 HH12 ARG B 48 -9.861 -13.220 10.651 1.00 0.00 H new ATOM 0 HH21 ARG B 48 -8.878 -9.810 10.794 1.00 0.00 H new ATOM 0 HH22 ARG B 48 -9.981 -11.036 11.428 1.00 0.00 H new ATOM 1432 N GLN B 49 -9.373 -9.629 6.962 1.00 0.00 N ATOM 1433 CA GLN B 49 -10.604 -9.565 7.724 1.00 0.00 C ATOM 1434 C GLN B 49 -11.788 -9.856 6.810 1.00 0.00 C ATOM 1435 O GLN B 49 -12.664 -10.645 7.158 1.00 0.00 O ATOM 1436 CB GLN B 49 -10.718 -8.168 8.342 1.00 0.00 C ATOM 1437 CG GLN B 49 -11.897 -8.016 9.308 1.00 0.00 C ATOM 1438 CD GLN B 49 -11.722 -8.868 10.557 1.00 0.00 C ATOM 1439 OE1 GLN B 49 -11.074 -8.446 11.512 1.00 0.00 O ATOM 1440 NE2 GLN B 49 -12.314 -10.065 10.554 1.00 0.00 N ATOM 0 H GLN B 49 -8.864 -8.746 6.918 1.00 0.00 H new ATOM 0 HA GLN B 49 -10.602 -10.310 8.519 1.00 0.00 H new ATOM 0 HB2 GLN B 49 -9.794 -7.938 8.872 1.00 0.00 H new ATOM 0 HB3 GLN B 49 -10.818 -7.434 7.543 1.00 0.00 H new ATOM 0 HG2 GLN B 49 -11.999 -6.969 9.594 1.00 0.00 H new ATOM 0 HG3 GLN B 49 -12.820 -8.299 8.802 1.00 0.00 H new ATOM 0 HE21 GLN B 49 -12.842 -10.371 9.736 1.00 0.00 H new ATOM 0 HE22 GLN B 49 -12.239 -10.673 11.369 1.00 0.00 H new ATOM 1449 N ARG B 50 -11.812 -9.212 5.643 1.00 0.00 N ATOM 1450 CA ARG B 50 -12.913 -9.332 4.707 1.00 0.00 C ATOM 1451 C ARG B 50 -13.077 -10.798 4.315 1.00 0.00 C ATOM 1452 O ARG B 50 -14.147 -11.373 4.505 1.00 0.00 O ATOM 1453 CB ARG B 50 -12.607 -8.438 3.499 1.00 0.00 C ATOM 1454 CG ARG B 50 -13.830 -8.028 2.670 1.00 0.00 C ATOM 1455 CD ARG B 50 -14.577 -9.185 2.005 1.00 0.00 C ATOM 1456 NE ARG B 50 -13.676 -10.052 1.243 1.00 0.00 N ATOM 1457 CZ ARG B 50 -14.091 -11.170 0.633 1.00 0.00 C ATOM 1458 NH1 ARG B 50 -15.379 -11.532 0.702 1.00 0.00 N ATOM 1459 NH2 ARG B 50 -13.219 -11.926 -0.048 1.00 0.00 N ATOM 0 H ARG B 50 -11.065 -8.594 5.326 1.00 0.00 H new ATOM 0 HA ARG B 50 -13.855 -9.006 5.148 1.00 0.00 H new ATOM 0 HB2 ARG B 50 -12.107 -7.536 3.851 1.00 0.00 H new ATOM 0 HB3 ARG B 50 -11.904 -8.959 2.849 1.00 0.00 H new ATOM 0 HG2 ARG B 50 -14.524 -7.490 3.316 1.00 0.00 H new ATOM 0 HG3 ARG B 50 -13.509 -7.330 1.897 1.00 0.00 H new ATOM 0 HD2 ARG B 50 -15.088 -9.773 2.768 1.00 0.00 H new ATOM 0 HD3 ARG B 50 -15.345 -8.787 1.342 1.00 0.00 H new ATOM 0 HE ARG B 50 -12.692 -9.794 1.174 1.00 0.00 H new ATOM 0 HH11 ARG B 50 -16.044 -10.956 1.219 1.00 0.00 H new ATOM 0 HH12 ARG B 50 -15.695 -12.383 0.237 1.00 0.00 H new ATOM 0 HH21 ARG B 50 -12.238 -11.650 -0.102 1.00 0.00 H new ATOM 0 HH22 ARG B 50 -13.536 -12.777 -0.512 1.00 0.00 H new ATOM 1473 N ALA B 51 -12.016 -11.413 3.786 1.00 0.00 N ATOM 1474 CA ALA B 51 -12.066 -12.793 3.343 1.00 0.00 C ATOM 1475 C ALA B 51 -12.504 -13.691 4.492 1.00 0.00 C ATOM 1476 O ALA B 51 -13.404 -14.512 4.331 1.00 0.00 O ATOM 1477 CB ALA B 51 -10.684 -13.206 2.847 1.00 0.00 C ATOM 0 H ALA B 51 -11.109 -10.965 3.657 1.00 0.00 H new ATOM 0 HA ALA B 51 -12.787 -12.894 2.532 1.00 0.00 H new ATOM 0 HB1 ALA B 51 -10.713 -14.243 2.512 1.00 0.00 H new ATOM 0 HB2 ALA B 51 -10.389 -12.564 2.017 1.00 0.00 H new ATOM 0 HB3 ALA B 51 -9.962 -13.106 3.657 1.00 0.00 H new ATOM 1483 N ALA B 52 -11.863 -13.537 5.653 1.00 0.00 N ATOM 1484 CA ALA B 52 -12.160 -14.359 6.810 1.00 0.00 C ATOM 1485 C ALA B 52 -13.640 -14.254 7.153 1.00 0.00 C ATOM 1486 O ALA B 52 -14.338 -15.264 7.211 1.00 0.00 O ATOM 1487 CB ALA B 52 -11.310 -13.888 7.987 1.00 0.00 C ATOM 0 H ALA B 52 -11.131 -12.843 5.809 1.00 0.00 H new ATOM 0 HA ALA B 52 -11.928 -15.401 6.591 1.00 0.00 H new ATOM 0 HB1 ALA B 52 -11.528 -14.501 8.861 1.00 0.00 H new ATOM 0 HB2 ALA B 52 -10.254 -13.980 7.733 1.00 0.00 H new ATOM 0 HB3 ALA B 52 -11.541 -12.846 8.208 1.00 0.00 H new ATOM 1493 N ALA B 53 -14.116 -13.029 7.388 1.00 0.00 N ATOM 1494 CA ALA B 53 -15.497 -12.800 7.764 1.00 0.00 C ATOM 1495 C ALA B 53 -16.425 -13.397 6.715 1.00 0.00 C ATOM 1496 O ALA B 53 -17.292 -14.205 7.040 1.00 0.00 O ATOM 1497 CB ALA B 53 -15.736 -11.299 7.888 1.00 0.00 C ATOM 0 H ALA B 53 -13.554 -12.180 7.322 1.00 0.00 H new ATOM 0 HA ALA B 53 -15.703 -13.279 8.721 1.00 0.00 H new ATOM 0 HB1 ALA B 53 -16.773 -11.118 8.171 1.00 0.00 H new ATOM 0 HB2 ALA B 53 -15.075 -10.887 8.650 1.00 0.00 H new ATOM 0 HB3 ALA B 53 -15.531 -10.818 6.932 1.00 0.00 H new ATOM 1503 N ALA B 54 -16.245 -12.992 5.455 1.00 0.00 N ATOM 1504 CA ALA B 54 -17.081 -13.464 4.368 1.00 0.00 C ATOM 1505 C ALA B 54 -17.050 -14.985 4.319 1.00 0.00 C ATOM 1506 O ALA B 54 -17.995 -15.609 3.843 1.00 0.00 O ATOM 1507 CB ALA B 54 -16.567 -12.882 3.055 1.00 0.00 C ATOM 0 H ALA B 54 -15.520 -12.333 5.170 1.00 0.00 H new ATOM 0 HA ALA B 54 -18.110 -13.142 4.526 1.00 0.00 H new ATOM 0 HB1 ALA B 54 -17.191 -13.233 2.233 1.00 0.00 H new ATOM 0 HB2 ALA B 54 -16.604 -11.794 3.100 1.00 0.00 H new ATOM 0 HB3 ALA B 54 -15.538 -13.203 2.893 1.00 0.00 H new ATOM 1513 N ARG B 55 -15.965 -15.577 4.826 1.00 0.00 N ATOM 1514 CA ARG B 55 -15.824 -17.020 4.874 1.00 0.00 C ATOM 1515 C ARG B 55 -17.027 -17.626 5.585 1.00 0.00 C ATOM 1516 O ARG B 55 -17.430 -18.734 5.241 1.00 0.00 O ATOM 1517 CB ARG B 55 -14.515 -17.378 5.590 1.00 0.00 C ATOM 1518 CG ARG B 55 -14.464 -16.983 7.073 1.00 0.00 C ATOM 1519 CD ARG B 55 -14.740 -18.157 8.016 1.00 0.00 C ATOM 1520 NE ARG B 55 -14.780 -17.698 9.405 1.00 0.00 N ATOM 1521 CZ ARG B 55 -15.064 -18.511 10.432 1.00 0.00 C ATOM 1522 NH1 ARG B 55 -15.314 -19.809 10.211 1.00 0.00 N ATOM 1523 NH2 ARG B 55 -15.098 -18.023 11.680 1.00 0.00 N ATOM 1524 OXT ARG B 55 -17.591 -16.865 6.567 1.00 0.00 O ATOM 0 H ARG B 55 -15.170 -15.067 5.210 1.00 0.00 H new ATOM 0 HA ARG B 55 -15.786 -17.428 3.864 1.00 0.00 H new ATOM 0 HB2 ARG B 55 -14.355 -18.453 5.509 1.00 0.00 H new ATOM 0 HB3 ARG B 55 -13.689 -16.893 5.071 1.00 0.00 H new ATOM 0 HG2 ARG B 55 -13.482 -16.566 7.299 1.00 0.00 H new ATOM 0 HG3 ARG B 55 -15.195 -16.196 7.259 1.00 0.00 H new ATOM 0 HD2 ARG B 55 -15.688 -18.627 7.754 1.00 0.00 H new ATOM 0 HD3 ARG B 55 -13.966 -18.915 7.899 1.00 0.00 H new ATOM 0 HE ARG B 55 -14.583 -16.716 9.600 1.00 0.00 H new ATOM 0 HH11 ARG B 55 -15.288 -20.179 9.261 1.00 0.00 H new ATOM 0 HH12 ARG B 55 -15.530 -20.427 10.993 1.00 0.00 H new ATOM 0 HH21 ARG B 55 -14.908 -17.035 11.847 1.00 0.00 H new ATOM 0 HH22 ARG B 55 -15.314 -18.640 12.463 1.00 0.00 H new