USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 181 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 : A 77 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 81 TYR OH : rot 180:sc= 0 USER MOD Single : A 82 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 95 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1101 N GLN A 77 77.498 -41.784 -59.761 1.00 0.00 N ATOM 1102 CA GLN A 77 76.398 -41.226 -58.984 1.00 0.00 C ATOM 1103 C GLN A 77 76.834 -39.960 -58.254 1.00 0.00 C ATOM 1104 O GLN A 77 76.051 -39.025 -58.089 1.00 0.00 O ATOM 1105 CB GLN A 77 75.881 -42.256 -57.978 1.00 0.00 C ATOM 1106 CG GLN A 77 75.601 -43.618 -58.593 1.00 0.00 C ATOM 1107 CD GLN A 77 74.910 -44.562 -57.628 1.00 0.00 C ATOM 1108 OE1 GLN A 77 74.399 -44.143 -56.589 1.00 0.00 O ATOM 1109 NE2 GLN A 77 74.892 -45.846 -57.967 1.00 0.00 N ATOM 0 HA GLN A 77 75.595 -40.968 -59.674 1.00 0.00 H new ATOM 0 HB2 GLN A 77 76.613 -42.371 -57.179 1.00 0.00 H new ATOM 0 HB3 GLN A 77 74.967 -41.878 -57.521 1.00 0.00 H new ATOM 0 HG2 GLN A 77 74.980 -43.492 -59.480 1.00 0.00 H new ATOM 0 HG3 GLN A 77 76.540 -44.064 -58.922 1.00 0.00 H new ATOM 0 HE21 GLN A 77 75.328 -46.150 -58.838 1.00 0.00 H new ATOM 0 HE22 GLN A 77 74.442 -46.528 -57.357 1.00 0.00 H new ATOM 1118 N ALA A 78 78.090 -39.937 -57.818 1.00 0.00 N ATOM 1119 CA ALA A 78 78.631 -38.786 -57.107 1.00 0.00 C ATOM 1120 C ALA A 78 78.880 -37.620 -58.058 1.00 0.00 C ATOM 1121 O ALA A 78 78.551 -36.475 -57.750 1.00 0.00 O ATOM 1122 CB ALA A 78 79.916 -39.166 -56.387 1.00 0.00 C ATOM 0 H ALA A 78 78.751 -40.703 -57.945 1.00 0.00 H new ATOM 0 HA ALA A 78 77.895 -38.468 -56.369 1.00 0.00 H new ATOM 0 HB1 ALA A 78 80.309 -38.296 -55.860 1.00 0.00 H new ATOM 0 HB2 ALA A 78 79.710 -39.962 -55.671 1.00 0.00 H new ATOM 0 HB3 ALA A 78 80.651 -39.513 -57.113 1.00 0.00 H new ATOM 1128 N ARG A 79 79.462 -37.920 -59.214 1.00 0.00 N ATOM 1129 CA ARG A 79 79.757 -36.897 -60.210 1.00 0.00 C ATOM 1130 C ARG A 79 78.479 -36.202 -60.670 1.00 0.00 C ATOM 1131 O ARG A 79 78.500 -35.031 -61.051 1.00 0.00 O ATOM 1132 CB ARG A 79 80.475 -37.515 -61.411 1.00 0.00 C ATOM 1133 CG ARG A 79 81.837 -36.900 -61.689 1.00 0.00 C ATOM 1134 CD ARG A 79 82.271 -37.136 -63.127 1.00 0.00 C ATOM 1135 NE ARG A 79 82.930 -38.429 -63.295 1.00 0.00 N ATOM 1136 CZ ARG A 79 83.696 -38.733 -64.337 1.00 0.00 C ATOM 1137 NH1 ARG A 79 83.899 -37.842 -65.297 1.00 0.00 N ATOM 1138 NH2 ARG A 79 84.261 -39.931 -64.418 1.00 0.00 N ATOM 0 H ARG A 79 79.739 -38.864 -59.484 1.00 0.00 H new ATOM 0 HA ARG A 79 80.409 -36.155 -59.749 1.00 0.00 H new ATOM 0 HB2 ARG A 79 80.597 -38.585 -61.240 1.00 0.00 H new ATOM 0 HB3 ARG A 79 79.848 -37.403 -62.295 1.00 0.00 H new ATOM 0 HG2 ARG A 79 81.802 -35.829 -61.490 1.00 0.00 H new ATOM 0 HG3 ARG A 79 82.576 -37.326 -61.010 1.00 0.00 H new ATOM 0 HD2 ARG A 79 81.401 -37.085 -63.781 1.00 0.00 H new ATOM 0 HD3 ARG A 79 82.949 -36.341 -63.436 1.00 0.00 H new ATOM 0 HE ARG A 79 82.795 -39.137 -62.573 1.00 0.00 H new ATOM 0 HH11 ARG A 79 83.467 -36.920 -65.237 1.00 0.00 H new ATOM 0 HH12 ARG A 79 84.488 -38.078 -66.096 1.00 0.00 H new ATOM 0 HH21 ARG A 79 84.107 -40.618 -63.680 1.00 0.00 H new ATOM 0 HH22 ARG A 79 84.849 -40.164 -65.218 1.00 0.00 H new ATOM 1152 N ASP A 80 77.369 -36.931 -60.631 1.00 0.00 N ATOM 1153 CA ASP A 80 76.081 -36.385 -61.044 1.00 0.00 C ATOM 1154 C ASP A 80 75.572 -35.367 -60.028 1.00 0.00 C ATOM 1155 O ASP A 80 75.202 -34.249 -60.387 1.00 0.00 O ATOM 1156 CB ASP A 80 75.058 -37.508 -61.215 1.00 0.00 C ATOM 1157 CG ASP A 80 74.105 -37.254 -62.366 1.00 0.00 C ATOM 1158 OD1 ASP A 80 73.507 -36.159 -62.410 1.00 0.00 O ATOM 1159 OD2 ASP A 80 73.958 -38.150 -63.224 1.00 0.00 O ATOM 0 H ASP A 80 77.335 -37.901 -60.318 1.00 0.00 H new ATOM 0 HA ASP A 80 76.218 -35.880 -62.000 1.00 0.00 H new ATOM 0 HB2 ASP A 80 75.581 -38.450 -61.382 1.00 0.00 H new ATOM 0 HB3 ASP A 80 74.488 -37.619 -60.293 1.00 0.00 H new ATOM 1164 N TYR A 81 75.556 -35.761 -58.760 1.00 0.00 N ATOM 1165 CA TYR A 81 75.090 -34.885 -57.692 1.00 0.00 C ATOM 1166 C TYR A 81 76.073 -33.743 -57.456 1.00 0.00 C ATOM 1167 O TYR A 81 75.693 -32.667 -56.995 1.00 0.00 O ATOM 1168 CB TYR A 81 74.894 -35.679 -56.400 1.00 0.00 C ATOM 1169 CG TYR A 81 73.761 -35.167 -55.540 1.00 0.00 C ATOM 1170 CD1 TYR A 81 72.484 -35.004 -56.063 1.00 0.00 C ATOM 1171 CD2 TYR A 81 73.967 -34.846 -54.204 1.00 0.00 C ATOM 1172 CE1 TYR A 81 71.446 -34.536 -55.281 1.00 0.00 C ATOM 1173 CE2 TYR A 81 72.935 -34.378 -53.414 1.00 0.00 C ATOM 1174 CZ TYR A 81 71.676 -34.225 -53.957 1.00 0.00 C ATOM 1175 OH TYR A 81 70.646 -33.758 -53.174 1.00 0.00 O ATOM 0 H TYR A 81 75.861 -36.682 -58.446 1.00 0.00 H new ATOM 0 HA TYR A 81 74.134 -34.460 -57.997 1.00 0.00 H new ATOM 0 HB2 TYR A 81 74.706 -36.723 -56.650 1.00 0.00 H new ATOM 0 HB3 TYR A 81 75.818 -35.651 -55.823 1.00 0.00 H new ATOM 0 HD1 TYR A 81 72.300 -35.247 -57.099 1.00 0.00 H new ATOM 0 HD2 TYR A 81 74.951 -34.964 -53.776 1.00 0.00 H new ATOM 0 HE1 TYR A 81 70.460 -34.414 -55.704 1.00 0.00 H new ATOM 0 HE2 TYR A 81 73.113 -34.133 -52.377 1.00 0.00 H new ATOM 0 HH TYR A 81 70.976 -33.588 -52.267 1.00 0.00 H new ATOM 1185 N MET A 82 77.340 -33.985 -57.777 1.00 0.00 N ATOM 1186 CA MET A 82 78.379 -32.977 -57.602 1.00 0.00 C ATOM 1187 C MET A 82 78.034 -31.703 -58.366 1.00 0.00 C ATOM 1188 O MET A 82 77.877 -30.636 -57.774 1.00 0.00 O ATOM 1189 CB MET A 82 79.730 -33.519 -58.073 1.00 0.00 C ATOM 1190 CG MET A 82 80.575 -34.102 -56.953 1.00 0.00 C ATOM 1191 SD MET A 82 82.122 -33.208 -56.711 1.00 0.00 S ATOM 1192 CE MET A 82 82.289 -33.295 -54.930 1.00 0.00 C ATOM 0 H MET A 82 77.672 -34.870 -58.160 1.00 0.00 H new ATOM 0 HA MET A 82 78.443 -32.737 -56.541 1.00 0.00 H new ATOM 0 HB2 MET A 82 79.561 -34.288 -58.827 1.00 0.00 H new ATOM 0 HB3 MET A 82 80.286 -32.716 -58.556 1.00 0.00 H new ATOM 0 HG2 MET A 82 80.002 -34.087 -56.026 1.00 0.00 H new ATOM 0 HG3 MET A 82 80.794 -35.146 -57.175 1.00 0.00 H new ATOM 0 HE1 MET A 82 83.202 -32.784 -54.625 1.00 0.00 H new ATOM 0 HE2 MET A 82 81.430 -32.815 -54.460 1.00 0.00 H new ATOM 0 HE3 MET A 82 82.336 -34.339 -54.620 1.00 0.00 H new ATOM 1202 N GLY A 83 77.917 -31.822 -59.685 1.00 0.00 N ATOM 1203 CA GLY A 83 77.593 -30.672 -60.509 1.00 0.00 C ATOM 1204 C GLY A 83 76.356 -29.942 -60.023 1.00 0.00 C ATOM 1205 O GLY A 83 76.230 -28.732 -60.206 1.00 0.00 O ATOM 0 H GLY A 83 78.041 -32.695 -60.198 1.00 0.00 H new ATOM 0 HA2 GLY A 83 78.438 -29.984 -60.516 1.00 0.00 H new ATOM 0 HA3 GLY A 83 77.439 -30.998 -61.538 1.00 0.00 H new ATOM 1209 N ALA A 84 75.441 -30.680 -59.403 1.00 0.00 N ATOM 1210 CA ALA A 84 74.208 -30.095 -58.889 1.00 0.00 C ATOM 1211 C ALA A 84 74.438 -29.431 -57.536 1.00 0.00 C ATOM 1212 O ALA A 84 73.752 -28.474 -57.178 1.00 0.00 O ATOM 1213 CB ALA A 84 73.125 -31.157 -58.781 1.00 0.00 C ATOM 0 H ALA A 84 75.530 -31.684 -59.244 1.00 0.00 H new ATOM 0 HA ALA A 84 73.879 -29.327 -59.590 1.00 0.00 H new ATOM 0 HB1 ALA A 84 72.210 -30.706 -58.396 1.00 0.00 H new ATOM 0 HB2 ALA A 84 72.933 -31.582 -59.766 1.00 0.00 H new ATOM 0 HB3 ALA A 84 73.454 -31.945 -58.103 1.00 0.00 H new ATOM 1219 N ALA A 85 75.408 -29.946 -56.786 1.00 0.00 N ATOM 1220 CA ALA A 85 75.729 -29.402 -55.473 1.00 0.00 C ATOM 1221 C ALA A 85 76.270 -27.981 -55.584 1.00 0.00 C ATOM 1222 O ALA A 85 76.140 -27.181 -54.657 1.00 0.00 O ATOM 1223 CB ALA A 85 76.733 -30.297 -54.762 1.00 0.00 C ATOM 0 H ALA A 85 75.985 -30.739 -57.066 1.00 0.00 H new ATOM 0 HA ALA A 85 74.810 -29.368 -54.887 1.00 0.00 H new ATOM 0 HB1 ALA A 85 76.964 -29.878 -53.782 1.00 0.00 H new ATOM 0 HB2 ALA A 85 76.309 -31.294 -54.640 1.00 0.00 H new ATOM 0 HB3 ALA A 85 77.646 -30.361 -55.353 1.00 0.00 H new ATOM 1229 N LYS A 86 76.877 -27.672 -56.725 1.00 0.00 N ATOM 1230 CA LYS A 86 77.438 -26.346 -56.959 1.00 0.00 C ATOM 1231 C LYS A 86 76.332 -25.316 -57.161 1.00 0.00 C ATOM 1232 O LYS A 86 76.192 -24.379 -56.375 1.00 0.00 O ATOM 1233 CB LYS A 86 78.359 -26.368 -58.180 1.00 0.00 C ATOM 1234 CG LYS A 86 79.309 -27.553 -58.205 1.00 0.00 C ATOM 1235 CD LYS A 86 80.239 -27.548 -57.004 1.00 0.00 C ATOM 1236 CE LYS A 86 81.529 -28.299 -57.294 1.00 0.00 C ATOM 1237 NZ LYS A 86 82.107 -28.905 -56.063 1.00 0.00 N ATOM 0 H LYS A 86 76.993 -28.322 -57.502 1.00 0.00 H new ATOM 0 HA LYS A 86 78.017 -26.063 -56.080 1.00 0.00 H new ATOM 0 HB2 LYS A 86 77.750 -26.383 -59.084 1.00 0.00 H new ATOM 0 HB3 LYS A 86 78.941 -25.446 -58.202 1.00 0.00 H new ATOM 0 HG2 LYS A 86 78.736 -28.480 -58.218 1.00 0.00 H new ATOM 0 HG3 LYS A 86 79.898 -27.529 -59.122 1.00 0.00 H new ATOM 0 HD2 LYS A 86 80.470 -26.520 -56.726 1.00 0.00 H new ATOM 0 HD3 LYS A 86 79.736 -28.003 -56.151 1.00 0.00 H new ATOM 0 HE2 LYS A 86 81.336 -29.082 -58.028 1.00 0.00 H new ATOM 0 HE3 LYS A 86 82.254 -27.617 -57.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 82.985 -29.408 -56.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 82.315 -28.156 -55.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 81.425 -29.575 -55.653 1.00 0.00 H new ATOM 1251 N SER A 87 75.548 -25.496 -58.220 1.00 0.00 N ATOM 1252 CA SER A 87 74.455 -24.581 -58.527 1.00 0.00 C ATOM 1253 C SER A 87 73.532 -24.414 -57.323 1.00 0.00 C ATOM 1254 O SER A 87 73.028 -23.322 -57.059 1.00 0.00 O ATOM 1255 CB SER A 87 73.658 -25.089 -59.729 1.00 0.00 C ATOM 1256 OG SER A 87 72.368 -24.505 -59.769 1.00 0.00 O ATOM 0 H SER A 87 75.650 -26.267 -58.880 1.00 0.00 H new ATOM 0 HA SER A 87 74.885 -23.610 -58.771 1.00 0.00 H new ATOM 0 HB2 SER A 87 74.194 -24.857 -60.649 1.00 0.00 H new ATOM 0 HB3 SER A 87 73.568 -26.174 -59.677 1.00 0.00 H new ATOM 0 HG SER A 87 71.879 -24.845 -60.547 1.00 0.00 H new ATOM 1262 N LYS A 88 73.314 -25.505 -56.597 1.00 0.00 N ATOM 1263 CA LYS A 88 72.453 -25.482 -55.421 1.00 0.00 C ATOM 1264 C LYS A 88 73.074 -24.644 -54.308 1.00 0.00 C ATOM 1265 O LYS A 88 72.382 -23.882 -53.631 1.00 0.00 O ATOM 1266 CB LYS A 88 72.201 -26.906 -54.920 1.00 0.00 C ATOM 1267 CG LYS A 88 70.944 -27.538 -55.493 1.00 0.00 C ATOM 1268 CD LYS A 88 69.956 -27.906 -54.398 1.00 0.00 C ATOM 1269 CE LYS A 88 68.521 -27.652 -54.833 1.00 0.00 C ATOM 1270 NZ LYS A 88 68.051 -26.298 -54.430 1.00 0.00 N ATOM 0 H LYS A 88 73.722 -26.417 -56.803 1.00 0.00 H new ATOM 0 HA LYS A 88 71.503 -25.030 -55.706 1.00 0.00 H new ATOM 0 HB2 LYS A 88 73.059 -27.529 -55.174 1.00 0.00 H new ATOM 0 HB3 LYS A 88 72.128 -26.892 -53.833 1.00 0.00 H new ATOM 0 HG2 LYS A 88 70.473 -26.846 -56.191 1.00 0.00 H new ATOM 0 HG3 LYS A 88 71.210 -28.431 -56.059 1.00 0.00 H new ATOM 0 HD2 LYS A 88 70.077 -28.957 -54.136 1.00 0.00 H new ATOM 0 HD3 LYS A 88 70.173 -27.326 -53.501 1.00 0.00 H new ATOM 0 HE2 LYS A 88 68.446 -27.755 -55.916 1.00 0.00 H new ATOM 0 HE3 LYS A 88 67.869 -28.408 -54.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 67.069 -26.164 -54.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 68.098 -26.208 -53.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 68.657 -25.575 -54.869 1.00 0.00 H new ATOM 1284 N LEU A 89 74.382 -24.787 -54.124 1.00 0.00 N ATOM 1285 CA LEU A 89 75.096 -24.042 -53.094 1.00 0.00 C ATOM 1286 C LEU A 89 74.895 -22.540 -53.271 1.00 0.00 C ATOM 1287 O LEU A 89 74.497 -21.843 -52.339 1.00 0.00 O ATOM 1288 CB LEU A 89 76.588 -24.377 -53.137 1.00 0.00 C ATOM 1289 CG LEU A 89 77.170 -25.010 -51.872 1.00 0.00 C ATOM 1290 CD1 LEU A 89 76.778 -24.205 -50.643 1.00 0.00 C ATOM 1291 CD2 LEU A 89 76.706 -26.453 -51.737 1.00 0.00 C ATOM 0 H LEU A 89 74.970 -25.413 -54.675 1.00 0.00 H new ATOM 0 HA LEU A 89 74.692 -24.332 -52.124 1.00 0.00 H new ATOM 0 HB2 LEU A 89 76.764 -25.055 -53.972 1.00 0.00 H new ATOM 0 HB3 LEU A 89 77.140 -23.461 -53.348 1.00 0.00 H new ATOM 0 HG LEU A 89 78.257 -25.004 -51.953 1.00 0.00 H new ATOM 0 HD11 LEU A 89 77.201 -24.671 -49.753 1.00 0.00 H new ATOM 0 HD12 LEU A 89 77.160 -23.188 -50.737 1.00 0.00 H new ATOM 0 HD13 LEU A 89 75.692 -24.178 -50.557 1.00 0.00 H new ATOM 0 HD21 LEU A 89 77.129 -26.888 -50.832 1.00 0.00 H new ATOM 0 HD22 LEU A 89 75.618 -26.481 -51.679 1.00 0.00 H new ATOM 0 HD23 LEU A 89 77.038 -27.025 -52.604 1.00 0.00 H new ATOM 1303 N ASN A 90 75.172 -22.049 -54.475 1.00 0.00 N ATOM 1304 CA ASN A 90 75.020 -20.630 -54.775 1.00 0.00 C ATOM 1305 C ASN A 90 73.617 -20.146 -54.421 1.00 0.00 C ATOM 1306 O ASN A 90 73.422 -18.985 -54.061 1.00 0.00 O ATOM 1307 CB ASN A 90 75.304 -20.367 -56.255 1.00 0.00 C ATOM 1308 CG ASN A 90 76.111 -19.101 -56.473 1.00 0.00 C ATOM 1309 OD1 ASN A 90 75.573 -17.995 -56.432 1.00 0.00 O ATOM 1310 ND2 ASN A 90 77.408 -19.260 -56.707 1.00 0.00 N ATOM 0 H ASN A 90 75.503 -22.613 -55.258 1.00 0.00 H new ATOM 0 HA ASN A 90 75.739 -20.077 -54.170 1.00 0.00 H new ATOM 0 HB2 ASN A 90 75.844 -21.216 -56.675 1.00 0.00 H new ATOM 0 HB3 ASN A 90 74.360 -20.291 -56.795 1.00 0.00 H new ATOM 0 HD21 ASN A 90 78.002 -18.445 -56.862 1.00 0.00 H new ATOM 0 HD22 ASN A 90 77.811 -20.197 -56.732 1.00 0.00 H new ATOM 1317 N ASP A 91 72.644 -21.044 -54.525 1.00 0.00 N ATOM 1318 CA ASP A 91 71.259 -20.710 -54.214 1.00 0.00 C ATOM 1319 C ASP A 91 71.088 -20.433 -52.724 1.00 0.00 C ATOM 1320 O ASP A 91 70.414 -19.480 -52.334 1.00 0.00 O ATOM 1321 CB ASP A 91 70.329 -21.846 -54.644 1.00 0.00 C ATOM 1322 CG ASP A 91 69.398 -21.439 -55.768 1.00 0.00 C ATOM 1323 OD1 ASP A 91 69.836 -21.459 -56.938 1.00 0.00 O ATOM 1324 OD2 ASP A 91 68.231 -21.098 -55.479 1.00 0.00 O ATOM 0 H ASP A 91 72.789 -22.009 -54.822 1.00 0.00 H new ATOM 0 HA ASP A 91 70.996 -19.807 -54.766 1.00 0.00 H new ATOM 0 HB2 ASP A 91 70.927 -22.700 -54.963 1.00 0.00 H new ATOM 0 HB3 ASP A 91 69.739 -22.172 -53.788 1.00 0.00 H new ATOM 1329 N ALA A 92 71.702 -21.272 -51.897 1.00 0.00 N ATOM 1330 CA ALA A 92 71.619 -21.116 -50.450 1.00 0.00 C ATOM 1331 C ALA A 92 72.387 -19.883 -49.985 1.00 0.00 C ATOM 1332 O ALA A 92 71.992 -19.217 -49.029 1.00 0.00 O ATOM 1333 CB ALA A 92 72.145 -22.362 -49.754 1.00 0.00 C ATOM 0 H ALA A 92 72.263 -22.067 -52.204 1.00 0.00 H new ATOM 0 HA ALA A 92 70.571 -20.980 -50.184 1.00 0.00 H new ATOM 0 HB1 ALA A 92 72.077 -22.232 -48.674 1.00 0.00 H new ATOM 0 HB2 ALA A 92 71.550 -23.225 -50.053 1.00 0.00 H new ATOM 0 HB3 ALA A 92 73.186 -22.524 -50.035 1.00 0.00 H new ATOM 1339 N VAL A 93 73.489 -19.586 -50.668 1.00 0.00 N ATOM 1340 CA VAL A 93 74.313 -18.434 -50.325 1.00 0.00 C ATOM 1341 C VAL A 93 73.546 -17.131 -50.522 1.00 0.00 C ATOM 1342 O VAL A 93 73.457 -16.308 -49.612 1.00 0.00 O ATOM 1343 CB VAL A 93 75.600 -18.392 -51.170 1.00 0.00 C ATOM 1344 CG1 VAL A 93 76.576 -17.370 -50.608 1.00 0.00 C ATOM 1345 CG2 VAL A 93 76.238 -19.771 -51.236 1.00 0.00 C ATOM 0 H VAL A 93 73.831 -20.128 -51.462 1.00 0.00 H new ATOM 0 HA VAL A 93 74.581 -18.539 -49.274 1.00 0.00 H new ATOM 0 HB VAL A 93 75.339 -18.088 -52.184 1.00 0.00 H new ATOM 0 HG11 VAL A 93 77.479 -17.355 -51.218 1.00 0.00 H new ATOM 0 HG12 VAL A 93 76.115 -16.382 -50.618 1.00 0.00 H new ATOM 0 HG13 VAL A 93 76.835 -17.639 -49.584 1.00 0.00 H new ATOM 0 HG21 VAL A 93 77.146 -19.723 -51.837 1.00 0.00 H new ATOM 0 HG22 VAL A 93 76.486 -20.106 -50.229 1.00 0.00 H new ATOM 0 HG23 VAL A 93 75.539 -20.474 -51.690 1.00 0.00 H new ATOM 1355 N GLU A 94 72.992 -16.952 -51.718 1.00 0.00 N ATOM 1356 CA GLU A 94 72.233 -15.749 -52.035 1.00 0.00 C ATOM 1357 C GLU A 94 71.139 -15.507 -50.998 1.00 0.00 C ATOM 1358 O GLU A 94 70.740 -14.368 -50.756 1.00 0.00 O ATOM 1359 CB GLU A 94 71.612 -15.863 -53.429 1.00 0.00 C ATOM 1360 CG GLU A 94 71.328 -14.520 -54.080 1.00 0.00 C ATOM 1361 CD GLU A 94 72.369 -14.142 -55.116 1.00 0.00 C ATOM 1362 OE1 GLU A 94 72.791 -15.032 -55.883 1.00 0.00 O ATOM 1363 OE2 GLU A 94 72.760 -12.957 -55.160 1.00 0.00 O ATOM 0 H GLU A 94 73.055 -17.625 -52.482 1.00 0.00 H new ATOM 0 HA GLU A 94 72.920 -14.903 -52.019 1.00 0.00 H new ATOM 0 HB2 GLU A 94 72.283 -16.434 -54.071 1.00 0.00 H new ATOM 0 HB3 GLU A 94 70.682 -16.427 -53.358 1.00 0.00 H new ATOM 0 HG2 GLU A 94 70.346 -14.550 -54.551 1.00 0.00 H new ATOM 0 HG3 GLU A 94 71.289 -13.749 -53.311 1.00 0.00 H new ATOM 1370 N TYR A 95 70.660 -16.586 -50.390 1.00 0.00 N ATOM 1371 CA TYR A 95 69.611 -16.493 -49.381 1.00 0.00 C ATOM 1372 C TYR A 95 70.174 -15.993 -48.054 1.00 0.00 C ATOM 1373 O TYR A 95 69.740 -14.967 -47.529 1.00 0.00 O ATOM 1374 CB TYR A 95 68.942 -17.854 -49.184 1.00 0.00 C ATOM 1375 CG TYR A 95 67.438 -17.775 -49.052 1.00 0.00 C ATOM 1376 CD1 TYR A 95 66.654 -17.284 -50.090 1.00 0.00 C ATOM 1377 CD2 TYR A 95 66.799 -18.191 -47.890 1.00 0.00 C ATOM 1378 CE1 TYR A 95 65.280 -17.210 -49.974 1.00 0.00 C ATOM 1379 CE2 TYR A 95 65.425 -18.122 -47.766 1.00 0.00 C ATOM 1380 CZ TYR A 95 64.670 -17.630 -48.810 1.00 0.00 C ATOM 1381 OH TYR A 95 63.301 -17.559 -48.690 1.00 0.00 O ATOM 0 H TYR A 95 70.981 -17.536 -50.578 1.00 0.00 H new ATOM 0 HA TYR A 95 68.867 -15.777 -49.732 1.00 0.00 H new ATOM 0 HB2 TYR A 95 69.191 -18.498 -50.028 1.00 0.00 H new ATOM 0 HB3 TYR A 95 69.353 -18.326 -48.291 1.00 0.00 H new ATOM 0 HD1 TYR A 95 67.128 -16.955 -51.003 1.00 0.00 H new ATOM 0 HD2 TYR A 95 67.387 -18.575 -47.070 1.00 0.00 H new ATOM 0 HE1 TYR A 95 64.686 -16.825 -50.790 1.00 0.00 H new ATOM 0 HE2 TYR A 95 64.945 -18.451 -46.857 1.00 0.00 H new ATOM 0 HH TYR A 95 63.032 -17.895 -47.810 1.00 0.00 H new ATOM 1391 N VAL A 96 71.144 -16.726 -47.517 1.00 0.00 N ATOM 1392 CA VAL A 96 71.769 -16.357 -46.252 1.00 0.00 C ATOM 1393 C VAL A 96 72.462 -15.003 -46.355 1.00 0.00 C ATOM 1394 O VAL A 96 72.157 -14.079 -45.602 1.00 0.00 O ATOM 1395 CB VAL A 96 72.797 -17.415 -45.805 1.00 0.00 C ATOM 1396 CG1 VAL A 96 73.243 -17.154 -44.375 1.00 0.00 C ATOM 1397 CG2 VAL A 96 72.216 -18.814 -45.945 1.00 0.00 C ATOM 0 H VAL A 96 71.514 -17.578 -47.938 1.00 0.00 H new ATOM 0 HA VAL A 96 70.972 -16.298 -45.510 1.00 0.00 H new ATOM 0 HB VAL A 96 73.672 -17.344 -46.452 1.00 0.00 H new ATOM 0 HG11 VAL A 96 73.969 -17.911 -44.076 1.00 0.00 H new ATOM 0 HG12 VAL A 96 73.701 -16.167 -44.311 1.00 0.00 H new ATOM 0 HG13 VAL A 96 72.380 -17.197 -43.711 1.00 0.00 H new ATOM 0 HG21 VAL A 96 72.955 -19.549 -45.625 1.00 0.00 H new ATOM 0 HG22 VAL A 96 71.325 -18.902 -45.324 1.00 0.00 H new ATOM 0 HG23 VAL A 96 71.951 -18.996 -46.987 1.00 0.00 H new ATOM 1407 N SER A 97 73.397 -14.893 -47.294 1.00 0.00 N ATOM 1408 CA SER A 97 74.136 -13.652 -47.494 1.00 0.00 C ATOM 1409 C SER A 97 73.188 -12.499 -47.808 1.00 0.00 C ATOM 1410 O SER A 97 73.476 -11.343 -47.503 1.00 0.00 O ATOM 1411 CB SER A 97 75.151 -13.816 -48.627 1.00 0.00 C ATOM 1412 OG SER A 97 76.003 -12.687 -48.716 1.00 0.00 O ATOM 0 H SER A 97 73.660 -15.648 -47.928 1.00 0.00 H new ATOM 0 HA SER A 97 74.667 -13.421 -46.570 1.00 0.00 H new ATOM 0 HB2 SER A 97 75.747 -14.713 -48.458 1.00 0.00 H new ATOM 0 HB3 SER A 97 74.626 -13.955 -49.572 1.00 0.00 H new ATOM 0 HG SER A 97 76.643 -12.817 -49.446 1.00 0.00 H new ATOM 1418 N GLY A 98 72.053 -12.824 -48.420 1.00 0.00 N ATOM 1419 CA GLY A 98 71.079 -11.806 -48.766 1.00 0.00 C ATOM 1420 C GLY A 98 70.401 -11.214 -47.546 1.00 0.00 C ATOM 1421 O GLY A 98 69.919 -10.082 -47.584 1.00 0.00 O ATOM 0 H GLY A 98 71.791 -13.774 -48.682 1.00 0.00 H new ATOM 0 HA2 GLY A 98 71.572 -11.011 -49.326 1.00 0.00 H new ATOM 0 HA3 GLY A 98 70.324 -12.238 -49.423 1.00 0.00 H new ATOM 1425 N ARG A 99 70.360 -11.983 -46.463 1.00 0.00 N ATOM 1426 CA ARG A 99 69.733 -11.529 -45.227 1.00 0.00 C ATOM 1427 C ARG A 99 70.711 -10.709 -44.390 1.00 0.00 C ATOM 1428 O ARG A 99 70.332 -10.107 -43.386 1.00 0.00 O ATOM 1429 CB ARG A 99 69.230 -12.725 -44.417 1.00 0.00 C ATOM 1430 CG ARG A 99 67.950 -12.443 -43.647 1.00 0.00 C ATOM 1431 CD ARG A 99 67.106 -13.699 -43.492 1.00 0.00 C ATOM 1432 NE ARG A 99 65.810 -13.573 -44.155 1.00 0.00 N ATOM 1433 CZ ARG A 99 64.895 -14.536 -44.168 1.00 0.00 C ATOM 1434 NH1 ARG A 99 65.132 -15.689 -43.558 1.00 0.00 N ATOM 1435 NH2 ARG A 99 63.740 -14.346 -44.793 1.00 0.00 N ATOM 0 H ARG A 99 70.753 -12.923 -46.416 1.00 0.00 H new ATOM 0 HA ARG A 99 68.887 -10.895 -45.490 1.00 0.00 H new ATOM 0 HB2 ARG A 99 69.061 -13.565 -45.091 1.00 0.00 H new ATOM 0 HB3 ARG A 99 70.006 -13.031 -43.716 1.00 0.00 H new ATOM 0 HG2 ARG A 99 68.196 -12.045 -42.663 1.00 0.00 H new ATOM 0 HG3 ARG A 99 67.373 -11.677 -44.165 1.00 0.00 H new ATOM 0 HD2 ARG A 99 67.644 -14.551 -43.907 1.00 0.00 H new ATOM 0 HD3 ARG A 99 66.953 -13.904 -42.433 1.00 0.00 H new ATOM 0 HE ARG A 99 65.596 -12.698 -44.634 1.00 0.00 H new ATOM 0 HH11 ARG A 99 66.019 -15.839 -43.077 1.00 0.00 H new ATOM 0 HH12 ARG A 99 64.427 -16.426 -43.570 1.00 0.00 H new ATOM 0 HH21 ARG A 99 63.554 -13.460 -45.264 1.00 0.00 H new ATOM 0 HH22 ARG A 99 63.038 -15.086 -44.803 1.00 0.00 H new ATOM 1449 N VAL A 100 71.972 -10.691 -44.811 1.00 0.00 N ATOM 1450 CA VAL A 100 73.004 -9.946 -44.101 1.00 0.00 C ATOM 1451 C VAL A 100 72.905 -8.453 -44.397 1.00 0.00 C ATOM 1452 O VAL A 100 73.848 -7.847 -44.907 1.00 0.00 O ATOM 1453 CB VAL A 100 74.413 -10.440 -44.478 1.00 0.00 C ATOM 1454 CG1 VAL A 100 75.457 -9.839 -43.549 1.00 0.00 C ATOM 1455 CG2 VAL A 100 74.470 -11.960 -44.445 1.00 0.00 C ATOM 0 H VAL A 100 72.303 -11.184 -45.640 1.00 0.00 H new ATOM 0 HA VAL A 100 72.841 -10.115 -43.037 1.00 0.00 H new ATOM 0 HB VAL A 100 74.634 -10.112 -45.494 1.00 0.00 H new ATOM 0 HG11 VAL A 100 76.446 -10.200 -43.831 1.00 0.00 H new ATOM 0 HG12 VAL A 100 75.431 -8.752 -43.627 1.00 0.00 H new ATOM 0 HG13 VAL A 100 75.243 -10.134 -42.522 1.00 0.00 H new ATOM 0 HG21 VAL A 100 75.473 -12.292 -44.714 1.00 0.00 H new ATOM 0 HG22 VAL A 100 74.228 -12.311 -43.442 1.00 0.00 H new ATOM 0 HG23 VAL A 100 73.750 -12.367 -45.155 1.00 0.00 H new