USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=5 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=-0.66) USER MOD Single : A 81 TYR OH : rot 180:sc= 0 USER MOD Single : A 82 MET CE :methyl 156:sc= 0 (180deg=-0.0472) 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= -0.0511 K(o=-0.051,f=-0.89) 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 77.505 -41.791 -59.725 1.00 0.00 N ATOM 1102 CA GLN A 77 76.415 -41.246 -58.925 1.00 0.00 C ATOM 1103 C GLN A 77 76.856 -39.984 -58.191 1.00 0.00 C ATOM 1104 O GLN A 77 76.071 -39.055 -58.006 1.00 0.00 O ATOM 1105 CB GLN A 77 75.921 -42.289 -57.920 1.00 0.00 C ATOM 1106 CG GLN A 77 75.639 -43.647 -58.542 1.00 0.00 C ATOM 1107 CD GLN A 77 74.972 -44.605 -57.574 1.00 0.00 C ATOM 1108 OE1 GLN A 77 74.988 -44.392 -56.362 1.00 0.00 O ATOM 1109 NE2 GLN A 77 74.380 -45.667 -58.107 1.00 0.00 N ATOM 0 HA GLN A 77 75.599 -40.985 -59.599 1.00 0.00 H new ATOM 0 HB2 GLN A 77 76.667 -42.406 -57.134 1.00 0.00 H new ATOM 0 HB3 GLN A 77 75.012 -41.921 -57.444 1.00 0.00 H new ATOM 0 HG2 GLN A 77 75.001 -43.517 -59.416 1.00 0.00 H new ATOM 0 HG3 GLN A 77 76.574 -44.083 -58.892 1.00 0.00 H new ATOM 0 HE21 GLN A 77 74.391 -45.804 -59.118 1.00 0.00 H new ATOM 0 HE22 GLN A 77 73.914 -46.346 -57.506 1.00 0.00 H new ATOM 1118 N ALA A 78 78.118 -39.959 -57.774 1.00 0.00 N ATOM 1119 CA ALA A 78 78.664 -38.811 -57.061 1.00 0.00 C ATOM 1120 C ALA A 78 78.892 -37.636 -58.006 1.00 0.00 C ATOM 1121 O ALA A 78 78.564 -36.494 -57.683 1.00 0.00 O ATOM 1122 CB ALA A 78 79.963 -39.191 -56.365 1.00 0.00 C ATOM 0 H ALA A 78 78.781 -40.721 -57.918 1.00 0.00 H new ATOM 0 HA ALA A 78 77.938 -38.503 -56.308 1.00 0.00 H new ATOM 0 HB1 ALA A 78 80.360 -38.324 -55.836 1.00 0.00 H new ATOM 0 HB2 ALA A 78 79.773 -39.994 -55.653 1.00 0.00 H new ATOM 0 HB3 ALA A 78 80.688 -39.527 -57.106 1.00 0.00 H new ATOM 1128 N ARG A 79 79.456 -37.923 -59.175 1.00 0.00 N ATOM 1129 CA ARG A 79 79.730 -36.889 -60.166 1.00 0.00 C ATOM 1130 C ARG A 79 78.440 -36.203 -60.606 1.00 0.00 C ATOM 1131 O ARG A 79 78.443 -35.027 -60.968 1.00 0.00 O ATOM 1132 CB ARG A 79 80.439 -37.492 -61.380 1.00 0.00 C ATOM 1133 CG ARG A 79 81.795 -36.867 -61.665 1.00 0.00 C ATOM 1134 CD ARG A 79 81.654 -35.453 -62.206 1.00 0.00 C ATOM 1135 NE ARG A 79 82.506 -34.506 -61.491 1.00 0.00 N ATOM 1136 CZ ARG A 79 82.514 -33.199 -61.730 1.00 0.00 C ATOM 1137 NH1 ARG A 79 81.719 -32.687 -62.659 1.00 0.00 N ATOM 1138 NH2 ARG A 79 83.317 -32.402 -61.038 1.00 0.00 N ATOM 0 H ARG A 79 79.732 -38.863 -59.459 1.00 0.00 H new ATOM 0 HA ARG A 79 80.380 -36.144 -59.707 1.00 0.00 H new ATOM 0 HB2 ARG A 79 80.568 -38.563 -61.220 1.00 0.00 H new ATOM 0 HB3 ARG A 79 79.803 -37.375 -62.257 1.00 0.00 H new ATOM 0 HG2 ARG A 79 82.389 -36.850 -60.751 1.00 0.00 H new ATOM 0 HG3 ARG A 79 82.336 -37.481 -62.385 1.00 0.00 H new ATOM 0 HD2 ARG A 79 81.910 -35.443 -63.265 1.00 0.00 H new ATOM 0 HD3 ARG A 79 80.614 -35.136 -62.127 1.00 0.00 H new ATOM 0 HE ARG A 79 83.129 -34.868 -60.769 1.00 0.00 H new ATOM 0 HH11 ARG A 79 81.099 -33.297 -63.192 1.00 0.00 H new ATOM 0 HH12 ARG A 79 81.727 -31.683 -62.840 1.00 0.00 H new ATOM 0 HH21 ARG A 79 83.929 -32.792 -60.322 1.00 0.00 H new ATOM 0 HH22 ARG A 79 83.322 -31.399 -61.222 1.00 0.00 H new ATOM 1152 N ASP A 80 77.339 -36.947 -60.573 1.00 0.00 N ATOM 1153 CA ASP A 80 76.042 -36.411 -60.968 1.00 0.00 C ATOM 1154 C ASP A 80 75.548 -35.383 -59.955 1.00 0.00 C ATOM 1155 O ASP A 80 75.165 -34.271 -60.320 1.00 0.00 O ATOM 1156 CB ASP A 80 75.020 -37.540 -61.107 1.00 0.00 C ATOM 1157 CG ASP A 80 74.048 -37.305 -62.246 1.00 0.00 C ATOM 1158 OD1 ASP A 80 73.401 -36.237 -62.262 1.00 0.00 O ATOM 1159 OD2 ASP A 80 73.934 -38.188 -63.122 1.00 0.00 O ATOM 0 H ASP A 80 77.319 -37.923 -60.277 1.00 0.00 H new ATOM 0 HA ASP A 80 76.159 -35.917 -61.933 1.00 0.00 H new ATOM 0 HB2 ASP A 80 75.544 -38.482 -61.269 1.00 0.00 H new ATOM 0 HB3 ASP A 80 74.465 -37.640 -60.174 1.00 0.00 H new ATOM 1164 N TYR A 81 75.558 -35.762 -58.682 1.00 0.00 N ATOM 1165 CA TYR A 81 75.108 -34.875 -57.617 1.00 0.00 C ATOM 1166 C TYR A 81 76.094 -33.730 -57.407 1.00 0.00 C ATOM 1167 O TYR A 81 75.721 -32.649 -56.952 1.00 0.00 O ATOM 1168 CB TYR A 81 74.932 -35.656 -56.314 1.00 0.00 C ATOM 1169 CG TYR A 81 73.772 -35.175 -55.471 1.00 0.00 C ATOM 1170 CD1 TYR A 81 72.474 -35.194 -55.965 1.00 0.00 C ATOM 1171 CD2 TYR A 81 73.976 -34.700 -54.181 1.00 0.00 C ATOM 1172 CE1 TYR A 81 71.412 -34.755 -55.198 1.00 0.00 C ATOM 1173 CE2 TYR A 81 72.919 -34.260 -53.407 1.00 0.00 C ATOM 1174 CZ TYR A 81 71.639 -34.290 -53.920 1.00 0.00 C ATOM 1175 OH TYR A 81 70.584 -33.851 -53.153 1.00 0.00 O ATOM 0 H TYR A 81 75.873 -36.678 -58.363 1.00 0.00 H new ATOM 0 HA TYR A 81 74.147 -34.453 -57.913 1.00 0.00 H new ATOM 0 HB2 TYR A 81 74.787 -36.710 -56.549 1.00 0.00 H new ATOM 0 HB3 TYR A 81 75.849 -35.583 -55.730 1.00 0.00 H new ATOM 0 HD1 TYR A 81 72.292 -35.558 -56.965 1.00 0.00 H new ATOM 0 HD2 TYR A 81 74.977 -34.674 -53.777 1.00 0.00 H new ATOM 0 HE1 TYR A 81 70.409 -34.776 -55.598 1.00 0.00 H new ATOM 0 HE2 TYR A 81 73.094 -33.895 -52.406 1.00 0.00 H new ATOM 0 HH TYR A 81 70.915 -33.558 -52.279 1.00 0.00 H new ATOM 1185 N MET A 82 77.356 -33.976 -57.743 1.00 0.00 N ATOM 1186 CA MET A 82 78.398 -32.966 -57.594 1.00 0.00 C ATOM 1187 C MET A 82 78.042 -31.701 -58.369 1.00 0.00 C ATOM 1188 O MET A 82 77.894 -30.627 -57.787 1.00 0.00 O ATOM 1189 CB MET A 82 79.742 -33.514 -58.078 1.00 0.00 C ATOM 1190 CG MET A 82 80.603 -34.084 -56.962 1.00 0.00 C ATOM 1191 SD MET A 82 82.152 -33.186 -56.754 1.00 0.00 S ATOM 1192 CE MET A 82 83.240 -34.137 -57.812 1.00 0.00 C ATOM 0 H MET A 82 77.682 -34.866 -58.120 1.00 0.00 H new ATOM 0 HA MET A 82 78.477 -32.713 -56.537 1.00 0.00 H new ATOM 0 HB2 MET A 82 79.562 -34.292 -58.820 1.00 0.00 H new ATOM 0 HB3 MET A 82 80.291 -32.717 -58.579 1.00 0.00 H new ATOM 0 HG2 MET A 82 80.044 -34.057 -56.027 1.00 0.00 H new ATOM 0 HG3 MET A 82 80.820 -35.131 -57.174 1.00 0.00 H new ATOM 0 HE1 MET A 82 84.073 -33.512 -58.133 1.00 0.00 H new ATOM 0 HE2 MET A 82 83.622 -34.997 -57.262 1.00 0.00 H new ATOM 0 HE3 MET A 82 82.688 -34.482 -58.686 1.00 0.00 H new ATOM 1202 N GLY A 83 77.908 -31.835 -59.685 1.00 0.00 N ATOM 1203 CA GLY A 83 77.572 -30.695 -60.516 1.00 0.00 C ATOM 1204 C GLY A 83 76.342 -29.959 -60.022 1.00 0.00 C ATOM 1205 O GLY A 83 76.213 -28.751 -60.217 1.00 0.00 O ATOM 0 H GLY A 83 78.026 -32.713 -60.190 1.00 0.00 H new ATOM 0 HA2 GLY A 83 78.417 -30.007 -60.542 1.00 0.00 H new ATOM 0 HA3 GLY A 83 77.403 -31.032 -61.539 1.00 0.00 H new ATOM 1209 N ALA A 84 75.435 -30.689 -59.381 1.00 0.00 N ATOM 1210 CA ALA A 84 74.210 -30.098 -58.857 1.00 0.00 C ATOM 1211 C ALA A 84 74.459 -29.420 -57.514 1.00 0.00 C ATOM 1212 O ALA A 84 73.778 -28.459 -57.158 1.00 0.00 O ATOM 1213 CB ALA A 84 73.128 -31.159 -58.723 1.00 0.00 C ATOM 0 H ALA A 84 75.526 -31.691 -59.212 1.00 0.00 H new ATOM 0 HA ALA A 84 73.872 -29.337 -59.561 1.00 0.00 H new ATOM 0 HB1 ALA A 84 72.219 -30.704 -58.331 1.00 0.00 H new ATOM 0 HB2 ALA A 84 72.923 -31.595 -59.701 1.00 0.00 H new ATOM 0 HB3 ALA A 84 73.466 -31.940 -58.042 1.00 0.00 H new ATOM 1219 N ALA A 85 75.437 -29.928 -56.772 1.00 0.00 N ATOM 1220 CA ALA A 85 75.776 -29.371 -55.469 1.00 0.00 C ATOM 1221 C ALA A 85 76.312 -27.950 -55.602 1.00 0.00 C ATOM 1222 O ALA A 85 76.194 -27.141 -54.681 1.00 0.00 O ATOM 1223 CB ALA A 85 76.793 -30.257 -54.764 1.00 0.00 C ATOM 0 H ALA A 85 76.009 -30.725 -57.051 1.00 0.00 H new ATOM 0 HA ALA A 85 74.866 -29.334 -54.870 1.00 0.00 H new ATOM 0 HB1 ALA A 85 77.037 -29.829 -53.792 1.00 0.00 H new ATOM 0 HB2 ALA A 85 76.374 -31.254 -54.626 1.00 0.00 H new ATOM 0 HB3 ALA A 85 77.698 -30.324 -55.368 1.00 0.00 H new ATOM 1229 N LYS A 86 76.904 -27.651 -56.754 1.00 0.00 N ATOM 1230 CA LYS A 86 77.458 -26.327 -57.009 1.00 0.00 C ATOM 1231 C LYS A 86 76.348 -25.302 -57.212 1.00 0.00 C ATOM 1232 O LYS A 86 76.213 -24.356 -56.435 1.00 0.00 O ATOM 1233 CB LYS A 86 78.367 -26.361 -58.240 1.00 0.00 C ATOM 1234 CG LYS A 86 79.314 -27.547 -58.265 1.00 0.00 C ATOM 1235 CD LYS A 86 80.251 -27.537 -57.068 1.00 0.00 C ATOM 1236 CE LYS A 86 81.360 -28.567 -57.220 1.00 0.00 C ATOM 1237 NZ LYS A 86 82.666 -27.932 -57.551 1.00 0.00 N ATOM 0 H LYS A 86 77.012 -28.309 -57.526 1.00 0.00 H new ATOM 0 HA LYS A 86 78.045 -26.032 -56.139 1.00 0.00 H new ATOM 0 HB2 LYS A 86 77.748 -26.382 -59.137 1.00 0.00 H new ATOM 0 HB3 LYS A 86 78.950 -25.441 -58.276 1.00 0.00 H new ATOM 0 HG2 LYS A 86 78.739 -28.473 -58.271 1.00 0.00 H new ATOM 0 HG3 LYS A 86 79.898 -27.529 -59.185 1.00 0.00 H new ATOM 0 HD2 LYS A 86 80.688 -26.545 -56.955 1.00 0.00 H new ATOM 0 HD3 LYS A 86 79.685 -27.742 -56.159 1.00 0.00 H new ATOM 0 HE2 LYS A 86 81.457 -29.135 -56.295 1.00 0.00 H new ATOM 0 HE3 LYS A 86 81.092 -29.276 -58.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 83.395 -28.667 -57.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 82.581 -27.410 -58.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 82.935 -27.274 -56.791 1.00 0.00 H new ATOM 1251 N SER A 87 75.553 -25.496 -58.259 1.00 0.00 N ATOM 1252 CA SER A 87 74.455 -24.586 -58.565 1.00 0.00 C ATOM 1253 C SER A 87 73.543 -24.410 -57.354 1.00 0.00 C ATOM 1254 O SER A 87 73.041 -23.316 -57.094 1.00 0.00 O ATOM 1255 CB SER A 87 73.647 -25.110 -59.754 1.00 0.00 C ATOM 1256 OG SER A 87 72.266 -24.832 -59.595 1.00 0.00 O ATOM 0 H SER A 87 75.648 -26.275 -58.910 1.00 0.00 H new ATOM 0 HA SER A 87 74.880 -23.616 -58.823 1.00 0.00 H new ATOM 0 HB2 SER A 87 74.010 -24.652 -60.674 1.00 0.00 H new ATOM 0 HB3 SER A 87 73.796 -26.185 -59.853 1.00 0.00 H new ATOM 0 HG SER A 87 71.772 -25.175 -60.369 1.00 0.00 H new ATOM 1262 N LYS A 88 73.333 -25.495 -56.616 1.00 0.00 N ATOM 1263 CA LYS A 88 72.483 -25.462 -55.432 1.00 0.00 C ATOM 1264 C LYS A 88 73.112 -24.609 -54.335 1.00 0.00 C ATOM 1265 O LYS A 88 72.423 -23.844 -53.658 1.00 0.00 O ATOM 1266 CB LYS A 88 72.241 -26.882 -54.914 1.00 0.00 C ATOM 1267 CG LYS A 88 70.979 -27.523 -55.464 1.00 0.00 C ATOM 1268 CD LYS A 88 70.006 -27.882 -54.354 1.00 0.00 C ATOM 1269 CE LYS A 88 69.143 -26.692 -53.963 1.00 0.00 C ATOM 1270 NZ LYS A 88 69.573 -26.097 -52.667 1.00 0.00 N ATOM 0 H LYS A 88 73.740 -26.408 -56.817 1.00 0.00 H new ATOM 0 HA LYS A 88 71.528 -25.016 -55.712 1.00 0.00 H new ATOM 0 HB2 LYS A 88 73.097 -27.505 -55.173 1.00 0.00 H new ATOM 0 HB3 LYS A 88 72.182 -26.858 -53.826 1.00 0.00 H new ATOM 0 HG2 LYS A 88 70.498 -26.839 -56.164 1.00 0.00 H new ATOM 0 HG3 LYS A 88 71.240 -28.421 -56.024 1.00 0.00 H new ATOM 0 HD2 LYS A 88 69.368 -28.704 -54.679 1.00 0.00 H new ATOM 0 HD3 LYS A 88 70.559 -28.233 -53.483 1.00 0.00 H new ATOM 0 HE2 LYS A 88 69.193 -25.934 -54.745 1.00 0.00 H new ATOM 0 HE3 LYS A 88 68.102 -27.007 -53.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 68.960 -25.289 -52.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 69.501 -26.812 -51.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 70.558 -25.773 -52.744 1.00 0.00 H new ATOM 1284 N LEU A 89 74.422 -24.745 -54.164 1.00 0.00 N ATOM 1285 CA LEU A 89 75.144 -23.985 -53.149 1.00 0.00 C ATOM 1286 C LEU A 89 74.926 -22.487 -53.333 1.00 0.00 C ATOM 1287 O LEU A 89 74.535 -21.787 -52.400 1.00 0.00 O ATOM 1288 CB LEU A 89 76.638 -24.307 -53.210 1.00 0.00 C ATOM 1289 CG LEU A 89 77.247 -24.913 -51.945 1.00 0.00 C ATOM 1290 CD1 LEU A 89 76.864 -24.094 -50.723 1.00 0.00 C ATOM 1291 CD2 LEU A 89 76.803 -26.360 -51.781 1.00 0.00 C ATOM 0 H LEU A 89 75.006 -25.374 -54.715 1.00 0.00 H new ATOM 0 HA LEU A 89 74.757 -24.272 -52.171 1.00 0.00 H new ATOM 0 HB2 LEU A 89 76.807 -24.997 -54.037 1.00 0.00 H new ATOM 0 HB3 LEU A 89 77.178 -23.390 -53.445 1.00 0.00 H new ATOM 0 HG LEU A 89 78.333 -24.895 -52.042 1.00 0.00 H new ATOM 0 HD11 LEU A 89 77.306 -24.540 -49.832 1.00 0.00 H new ATOM 0 HD12 LEU A 89 77.232 -23.074 -50.839 1.00 0.00 H new ATOM 0 HD13 LEU A 89 75.779 -24.079 -50.620 1.00 0.00 H new ATOM 0 HD21 LEU A 89 77.245 -26.776 -50.876 1.00 0.00 H new ATOM 0 HD22 LEU A 89 75.716 -26.401 -51.706 1.00 0.00 H new ATOM 0 HD23 LEU A 89 77.129 -26.941 -52.644 1.00 0.00 H new ATOM 1303 N ASN A 90 75.181 -22.002 -54.544 1.00 0.00 N ATOM 1304 CA ASN A 90 75.012 -20.586 -54.851 1.00 0.00 C ATOM 1305 C ASN A 90 73.609 -20.114 -54.482 1.00 0.00 C ATOM 1306 O ASN A 90 73.407 -18.952 -54.128 1.00 0.00 O ATOM 1307 CB ASN A 90 75.274 -20.331 -56.337 1.00 0.00 C ATOM 1308 CG ASN A 90 76.067 -19.060 -56.574 1.00 0.00 C ATOM 1309 OD1 ASN A 90 76.087 -18.162 -55.732 1.00 0.00 O ATOM 1310 ND2 ASN A 90 76.724 -18.979 -57.725 1.00 0.00 N ATOM 0 H ASN A 90 75.505 -22.568 -55.328 1.00 0.00 H new ATOM 0 HA ASN A 90 75.733 -20.022 -54.260 1.00 0.00 H new ATOM 0 HB2 ASN A 90 75.816 -21.178 -56.758 1.00 0.00 H new ATOM 0 HB3 ASN A 90 74.323 -20.266 -56.865 1.00 0.00 H new ATOM 0 HD21 ASN A 90 77.274 -18.148 -57.941 1.00 0.00 H new ATOM 0 HD22 ASN A 90 76.679 -19.748 -58.393 1.00 0.00 H new ATOM 1317 N ASP A 91 72.643 -21.022 -54.567 1.00 0.00 N ATOM 1318 CA ASP A 91 71.259 -20.700 -54.240 1.00 0.00 C ATOM 1319 C ASP A 91 71.105 -20.415 -52.750 1.00 0.00 C ATOM 1320 O ASP A 91 70.426 -19.468 -52.356 1.00 0.00 O ATOM 1321 CB ASP A 91 70.335 -21.847 -54.652 1.00 0.00 C ATOM 1322 CG ASP A 91 69.367 -21.446 -55.747 1.00 0.00 C ATOM 1323 OD1 ASP A 91 69.783 -20.711 -56.667 1.00 0.00 O ATOM 1324 OD2 ASP A 91 68.192 -21.866 -55.685 1.00 0.00 O ATOM 0 H ASP A 91 72.793 -21.987 -54.860 1.00 0.00 H new ATOM 0 HA ASP A 91 70.980 -19.803 -54.793 1.00 0.00 H new ATOM 0 HB2 ASP A 91 70.937 -22.689 -54.994 1.00 0.00 H new ATOM 0 HB3 ASP A 91 69.774 -22.188 -53.782 1.00 0.00 H new ATOM 1329 N ALA A 92 71.738 -21.244 -51.926 1.00 0.00 N ATOM 1330 CA ALA A 92 71.672 -21.081 -50.479 1.00 0.00 C ATOM 1331 C ALA A 92 72.432 -19.837 -50.031 1.00 0.00 C ATOM 1332 O ALA A 92 72.042 -19.170 -49.072 1.00 0.00 O ATOM 1333 CB ALA A 92 72.221 -22.317 -49.783 1.00 0.00 C ATOM 0 H ALA A 92 72.302 -22.035 -52.236 1.00 0.00 H new ATOM 0 HA ALA A 92 70.626 -20.955 -50.200 1.00 0.00 H new ATOM 0 HB1 ALA A 92 72.166 -22.181 -48.703 1.00 0.00 H new ATOM 0 HB2 ALA A 92 71.632 -23.188 -50.070 1.00 0.00 H new ATOM 0 HB3 ALA A 92 73.260 -22.469 -50.077 1.00 0.00 H new ATOM 1339 N VAL A 93 73.521 -19.531 -50.730 1.00 0.00 N ATOM 1340 CA VAL A 93 74.336 -18.367 -50.404 1.00 0.00 C ATOM 1341 C VAL A 93 73.552 -17.075 -50.598 1.00 0.00 C ATOM 1342 O VAL A 93 73.465 -16.248 -49.691 1.00 0.00 O ATOM 1343 CB VAL A 93 75.611 -18.316 -51.267 1.00 0.00 C ATOM 1344 CG1 VAL A 93 76.583 -17.280 -50.723 1.00 0.00 C ATOM 1345 CG2 VAL A 93 76.265 -19.688 -51.333 1.00 0.00 C ATOM 0 H VAL A 93 73.859 -20.073 -51.525 1.00 0.00 H new ATOM 0 HA VAL A 93 74.619 -18.462 -49.356 1.00 0.00 H new ATOM 0 HB VAL A 93 75.332 -18.022 -52.279 1.00 0.00 H new ATOM 0 HG11 VAL A 93 77.478 -17.258 -51.345 1.00 0.00 H new ATOM 0 HG12 VAL A 93 76.111 -16.298 -50.732 1.00 0.00 H new ATOM 0 HG13 VAL A 93 76.858 -17.541 -49.701 1.00 0.00 H new ATOM 0 HG21 VAL A 93 77.164 -19.633 -51.947 1.00 0.00 H new ATOM 0 HG22 VAL A 93 76.531 -20.013 -50.327 1.00 0.00 H new ATOM 0 HG23 VAL A 93 75.569 -20.402 -51.772 1.00 0.00 H new ATOM 1355 N GLU A 94 72.983 -16.908 -51.788 1.00 0.00 N ATOM 1356 CA GLU A 94 72.205 -15.715 -52.101 1.00 0.00 C ATOM 1357 C GLU A 94 71.121 -15.481 -51.053 1.00 0.00 C ATOM 1358 O GLU A 94 70.710 -14.346 -50.812 1.00 0.00 O ATOM 1359 CB GLU A 94 71.571 -15.841 -53.488 1.00 0.00 C ATOM 1360 CG GLU A 94 71.044 -14.527 -54.039 1.00 0.00 C ATOM 1361 CD GLU A 94 71.632 -14.185 -55.394 1.00 0.00 C ATOM 1362 OE1 GLU A 94 71.918 -15.121 -56.169 1.00 0.00 O ATOM 1363 OE2 GLU A 94 71.807 -12.982 -55.679 1.00 0.00 O ATOM 0 H GLU A 94 73.046 -17.583 -52.550 1.00 0.00 H new ATOM 0 HA GLU A 94 72.881 -14.860 -52.095 1.00 0.00 H new ATOM 0 HB2 GLU A 94 72.310 -16.245 -54.180 1.00 0.00 H new ATOM 0 HB3 GLU A 94 70.753 -16.559 -53.440 1.00 0.00 H new ATOM 0 HG2 GLU A 94 69.958 -14.581 -54.121 1.00 0.00 H new ATOM 0 HG3 GLU A 94 71.271 -13.725 -53.336 1.00 0.00 H new ATOM 1370 N TYR A 95 70.661 -16.563 -50.435 1.00 0.00 N ATOM 1371 CA TYR A 95 69.623 -16.478 -49.415 1.00 0.00 C ATOM 1372 C TYR A 95 70.194 -15.964 -48.097 1.00 0.00 C ATOM 1373 O TYR A 95 69.751 -14.944 -47.570 1.00 0.00 O ATOM 1374 CB TYR A 95 68.973 -17.846 -49.204 1.00 0.00 C ATOM 1375 CG TYR A 95 67.569 -17.770 -48.648 1.00 0.00 C ATOM 1376 CD1 TYR A 95 67.342 -17.417 -47.323 1.00 0.00 C ATOM 1377 CD2 TYR A 95 66.468 -18.050 -49.448 1.00 0.00 C ATOM 1378 CE1 TYR A 95 66.061 -17.347 -46.811 1.00 0.00 C ATOM 1379 CE2 TYR A 95 65.183 -17.981 -48.945 1.00 0.00 C ATOM 1380 CZ TYR A 95 64.985 -17.630 -47.626 1.00 0.00 C ATOM 1381 OH TYR A 95 63.707 -17.560 -47.120 1.00 0.00 O ATOM 0 H TYR A 95 70.991 -17.510 -50.623 1.00 0.00 H new ATOM 0 HA TYR A 95 68.867 -15.773 -49.761 1.00 0.00 H new ATOM 0 HB2 TYR A 95 68.950 -18.378 -50.155 1.00 0.00 H new ATOM 0 HB3 TYR A 95 69.592 -18.432 -48.525 1.00 0.00 H new ATOM 0 HD1 TYR A 95 68.182 -17.193 -46.682 1.00 0.00 H new ATOM 0 HD2 TYR A 95 66.619 -18.326 -50.481 1.00 0.00 H new ATOM 0 HE1 TYR A 95 65.903 -17.072 -45.779 1.00 0.00 H new ATOM 0 HE2 TYR A 95 64.338 -18.201 -49.581 1.00 0.00 H new ATOM 0 HH TYR A 95 63.064 -17.788 -47.823 1.00 0.00 H new ATOM 1391 N VAL A 96 71.183 -16.680 -47.570 1.00 0.00 N ATOM 1392 CA VAL A 96 71.818 -16.297 -46.314 1.00 0.00 C ATOM 1393 C VAL A 96 72.490 -14.934 -46.431 1.00 0.00 C ATOM 1394 O VAL A 96 72.181 -14.011 -45.677 1.00 0.00 O ATOM 1395 CB VAL A 96 72.865 -17.338 -45.875 1.00 0.00 C ATOM 1396 CG1 VAL A 96 73.325 -17.065 -44.451 1.00 0.00 C ATOM 1397 CG2 VAL A 96 72.302 -18.745 -46.002 1.00 0.00 C ATOM 0 H VAL A 96 71.561 -17.528 -47.993 1.00 0.00 H new ATOM 0 HA VAL A 96 71.030 -16.246 -45.563 1.00 0.00 H new ATOM 0 HB VAL A 96 73.731 -17.257 -46.532 1.00 0.00 H new ATOM 0 HG11 VAL A 96 74.064 -17.810 -44.158 1.00 0.00 H new ATOM 0 HG12 VAL A 96 73.770 -16.072 -44.397 1.00 0.00 H new ATOM 0 HG13 VAL A 96 72.470 -17.117 -43.776 1.00 0.00 H new ATOM 0 HG21 VAL A 96 73.055 -19.468 -45.688 1.00 0.00 H new ATOM 0 HG22 VAL A 96 71.419 -18.842 -45.370 1.00 0.00 H new ATOM 0 HG23 VAL A 96 72.028 -18.935 -47.040 1.00 0.00 H new ATOM 1407 N SER A 97 73.411 -14.814 -47.383 1.00 0.00 N ATOM 1408 CA SER A 97 74.130 -13.564 -47.597 1.00 0.00 C ATOM 1409 C SER A 97 73.158 -12.413 -47.839 1.00 0.00 C ATOM 1410 O SER A 97 73.454 -11.260 -47.528 1.00 0.00 O ATOM 1411 CB SER A 97 75.085 -13.698 -48.784 1.00 0.00 C ATOM 1412 OG SER A 97 75.808 -12.498 -48.995 1.00 0.00 O ATOM 0 H SER A 97 73.676 -15.567 -48.018 1.00 0.00 H new ATOM 0 HA SER A 97 74.707 -13.346 -46.698 1.00 0.00 H new ATOM 0 HB2 SER A 97 75.780 -14.518 -48.605 1.00 0.00 H new ATOM 0 HB3 SER A 97 74.521 -13.949 -49.682 1.00 0.00 H new ATOM 0 HG SER A 97 76.412 -12.610 -49.758 1.00 0.00 H new ATOM 1418 N GLY A 98 71.995 -12.736 -48.398 1.00 0.00 N ATOM 1419 CA GLY A 98 70.997 -11.719 -48.673 1.00 0.00 C ATOM 1420 C GLY A 98 70.327 -11.209 -47.413 1.00 0.00 C ATOM 1421 O GLY A 98 69.831 -10.082 -47.378 1.00 0.00 O ATOM 0 H GLY A 98 71.727 -13.683 -48.665 1.00 0.00 H new ATOM 0 HA2 GLY A 98 71.467 -10.885 -49.194 1.00 0.00 H new ATOM 0 HA3 GLY A 98 70.241 -12.128 -49.343 1.00 0.00 H new ATOM 1425 N ARG A 99 70.309 -12.039 -46.376 1.00 0.00 N ATOM 1426 CA ARG A 99 69.692 -11.667 -45.109 1.00 0.00 C ATOM 1427 C ARG A 99 70.668 -10.882 -44.238 1.00 0.00 C ATOM 1428 O ARG A 99 70.295 -10.348 -43.193 1.00 0.00 O ATOM 1429 CB ARG A 99 69.215 -12.914 -44.363 1.00 0.00 C ATOM 1430 CG ARG A 99 67.941 -12.697 -43.564 1.00 0.00 C ATOM 1431 CD ARG A 99 67.347 -14.015 -43.092 1.00 0.00 C ATOM 1432 NE ARG A 99 67.187 -14.055 -41.641 1.00 0.00 N ATOM 1433 CZ ARG A 99 66.668 -15.089 -40.987 1.00 0.00 C ATOM 1434 NH1 ARG A 99 66.262 -16.162 -41.652 1.00 0.00 N ATOM 1435 NH2 ARG A 99 66.556 -15.051 -39.666 1.00 0.00 N ATOM 0 H ARG A 99 70.715 -12.975 -46.388 1.00 0.00 H new ATOM 0 HA ARG A 99 68.833 -11.031 -45.326 1.00 0.00 H new ATOM 0 HB2 ARG A 99 69.050 -13.716 -45.082 1.00 0.00 H new ATOM 0 HB3 ARG A 99 70.004 -13.247 -43.689 1.00 0.00 H new ATOM 0 HG2 ARG A 99 68.154 -12.064 -42.703 1.00 0.00 H new ATOM 0 HG3 ARG A 99 67.212 -12.167 -44.177 1.00 0.00 H new ATOM 0 HD2 ARG A 99 66.378 -14.167 -43.568 1.00 0.00 H new ATOM 0 HD3 ARG A 99 67.990 -14.836 -43.409 1.00 0.00 H new ATOM 0 HE ARG A 99 67.490 -13.245 -41.100 1.00 0.00 H new ATOM 0 HH11 ARG A 99 66.348 -16.195 -42.668 1.00 0.00 H new ATOM 0 HH12 ARG A 99 65.864 -16.954 -41.148 1.00 0.00 H new ATOM 0 HH21 ARG A 99 66.868 -14.228 -39.151 1.00 0.00 H new ATOM 0 HH22 ARG A 99 66.158 -15.845 -39.165 1.00 0.00 H new ATOM 1449 N VAL A 100 71.922 -10.817 -44.675 1.00 0.00 N ATOM 1450 CA VAL A 100 72.953 -10.097 -43.936 1.00 0.00 C ATOM 1451 C VAL A 100 72.823 -8.592 -44.137 1.00 0.00 C ATOM 1452 O VAL A 100 73.746 -7.938 -44.623 1.00 0.00 O ATOM 1453 CB VAL A 100 74.364 -10.542 -44.364 1.00 0.00 C ATOM 1454 CG1 VAL A 100 75.411 -9.992 -43.407 1.00 0.00 C ATOM 1455 CG2 VAL A 100 74.444 -12.059 -44.441 1.00 0.00 C ATOM 0 H VAL A 100 72.248 -11.254 -45.537 1.00 0.00 H new ATOM 0 HA VAL A 100 72.810 -10.333 -42.881 1.00 0.00 H new ATOM 0 HB VAL A 100 74.567 -10.140 -45.357 1.00 0.00 H new ATOM 0 HG11 VAL A 100 76.401 -10.317 -43.726 1.00 0.00 H new ATOM 0 HG12 VAL A 100 75.369 -8.903 -43.408 1.00 0.00 H new ATOM 0 HG13 VAL A 100 75.214 -10.362 -42.401 1.00 0.00 H new ATOM 0 HG21 VAL A 100 75.448 -12.355 -44.745 1.00 0.00 H new ATOM 0 HG22 VAL A 100 74.220 -12.485 -43.463 1.00 0.00 H new ATOM 0 HG23 VAL A 100 73.721 -12.425 -45.170 1.00 0.00 H new