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) 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 77.480 -41.778 -59.770 1.00 0.00 N ATOM 1102 CA GLN A 77 76.387 -41.233 -58.974 1.00 0.00 C ATOM 1103 C GLN A 77 76.823 -39.966 -58.245 1.00 0.00 C ATOM 1104 O GLN A 77 76.035 -39.038 -58.067 1.00 0.00 O ATOM 1105 CB GLN A 77 75.894 -42.272 -57.966 1.00 0.00 C ATOM 1106 CG GLN A 77 75.617 -43.634 -58.582 1.00 0.00 C ATOM 1107 CD GLN A 77 74.950 -44.588 -57.611 1.00 0.00 C ATOM 1108 OE1 GLN A 77 74.692 -44.240 -56.458 1.00 0.00 O ATOM 1109 NE2 GLN A 77 74.668 -45.801 -58.072 1.00 0.00 N ATOM 0 HA GLN A 77 75.571 -40.978 -59.650 1.00 0.00 H new ATOM 0 HB2 GLN A 77 76.639 -42.384 -57.178 1.00 0.00 H new ATOM 0 HB3 GLN A 77 74.983 -41.904 -57.494 1.00 0.00 H new ATOM 0 HG2 GLN A 77 74.981 -43.510 -59.458 1.00 0.00 H new ATOM 0 HG3 GLN A 77 76.554 -44.070 -58.928 1.00 0.00 H new ATOM 0 HE21 GLN A 77 74.899 -46.047 -59.034 1.00 0.00 H new ATOM 0 HE22 GLN A 77 74.220 -46.486 -57.464 1.00 0.00 H new ATOM 1118 N ALA A 78 78.084 -39.936 -57.826 1.00 0.00 N ATOM 1119 CA ALA A 78 78.626 -38.783 -57.117 1.00 0.00 C ATOM 1120 C ALA A 78 78.853 -37.612 -58.068 1.00 0.00 C ATOM 1121 O ALA A 78 78.534 -36.467 -57.744 1.00 0.00 O ATOM 1122 CB ALA A 78 79.924 -39.156 -56.417 1.00 0.00 C ATOM 0 H ALA A 78 78.749 -40.697 -57.965 1.00 0.00 H new ATOM 0 HA ALA A 78 77.898 -38.473 -56.367 1.00 0.00 H new ATOM 0 HB1 ALA A 78 80.317 -38.286 -55.892 1.00 0.00 H new ATOM 0 HB2 ALA A 78 79.735 -39.956 -55.702 1.00 0.00 H new ATOM 0 HB3 ALA A 78 80.651 -39.494 -57.155 1.00 0.00 H new ATOM 1128 N ARG A 79 79.406 -37.905 -59.240 1.00 0.00 N ATOM 1129 CA ARG A 79 79.677 -36.876 -60.236 1.00 0.00 C ATOM 1130 C ARG A 79 78.385 -36.196 -60.681 1.00 0.00 C ATOM 1131 O ARG A 79 78.389 -35.028 -61.071 1.00 0.00 O ATOM 1132 CB ARG A 79 80.389 -37.482 -61.446 1.00 0.00 C ATOM 1133 CG ARG A 79 81.746 -36.859 -61.729 1.00 0.00 C ATOM 1134 CD ARG A 79 81.608 -35.438 -62.254 1.00 0.00 C ATOM 1135 NE ARG A 79 82.425 -34.493 -61.498 1.00 0.00 N ATOM 1136 CZ ARG A 79 83.751 -34.446 -61.571 1.00 0.00 C ATOM 1137 NH1 ARG A 79 84.405 -35.284 -62.363 1.00 0.00 N ATOM 1138 NH2 ARG A 79 84.425 -33.557 -60.852 1.00 0.00 N ATOM 0 H ARG A 79 79.675 -38.847 -59.523 1.00 0.00 H new ATOM 0 HA ARG A 79 80.324 -36.126 -59.780 1.00 0.00 H new ATOM 0 HB2 ARG A 79 80.517 -38.552 -61.283 1.00 0.00 H new ATOM 0 HB3 ARG A 79 79.755 -37.367 -62.325 1.00 0.00 H new ATOM 0 HG2 ARG A 79 82.343 -36.855 -60.817 1.00 0.00 H new ATOM 0 HG3 ARG A 79 82.282 -37.467 -62.458 1.00 0.00 H new ATOM 0 HD2 ARG A 79 81.899 -35.410 -63.304 1.00 0.00 H new ATOM 0 HD3 ARG A 79 80.563 -35.133 -62.205 1.00 0.00 H new ATOM 0 HE ARG A 79 81.952 -33.833 -60.880 1.00 0.00 H new ATOM 0 HH11 ARG A 79 83.890 -35.967 -62.919 1.00 0.00 H new ATOM 0 HH12 ARG A 79 85.423 -35.245 -62.417 1.00 0.00 H new ATOM 0 HH21 ARG A 79 83.925 -32.909 -60.243 1.00 0.00 H new ATOM 0 HH22 ARG A 79 85.443 -33.522 -60.909 1.00 0.00 H new ATOM 1152 N ASP A 80 77.283 -36.934 -60.619 1.00 0.00 N ATOM 1153 CA ASP A 80 75.983 -36.403 -61.015 1.00 0.00 C ATOM 1154 C ASP A 80 75.480 -35.385 -59.997 1.00 0.00 C ATOM 1155 O ASP A 80 75.087 -34.275 -60.357 1.00 0.00 O ATOM 1156 CB ASP A 80 74.969 -37.538 -61.165 1.00 0.00 C ATOM 1157 CG ASP A 80 74.003 -37.303 -62.309 1.00 0.00 C ATOM 1158 OD1 ASP A 80 74.375 -37.586 -63.467 1.00 0.00 O ATOM 1159 OD2 ASP A 80 72.874 -36.835 -62.048 1.00 0.00 O ATOM 0 H ASP A 80 77.263 -37.902 -60.298 1.00 0.00 H new ATOM 0 HA ASP A 80 76.099 -35.902 -61.976 1.00 0.00 H new ATOM 0 HB2 ASP A 80 75.499 -38.476 -61.328 1.00 0.00 H new ATOM 0 HB3 ASP A 80 74.409 -37.646 -60.236 1.00 0.00 H new ATOM 1164 N TYR A 81 75.493 -35.770 -58.726 1.00 0.00 N ATOM 1165 CA TYR A 81 75.034 -34.893 -57.656 1.00 0.00 C ATOM 1166 C TYR A 81 76.028 -33.760 -57.417 1.00 0.00 C ATOM 1167 O TYR A 81 75.657 -32.682 -56.953 1.00 0.00 O ATOM 1168 CB TYR A 81 74.832 -35.689 -56.366 1.00 0.00 C ATOM 1169 CG TYR A 81 73.648 -35.226 -55.548 1.00 0.00 C ATOM 1170 CD1 TYR A 81 72.363 -35.241 -56.078 1.00 0.00 C ATOM 1171 CD2 TYR A 81 73.813 -34.773 -54.245 1.00 0.00 C ATOM 1172 CE1 TYR A 81 71.279 -34.818 -55.334 1.00 0.00 C ATOM 1173 CE2 TYR A 81 72.734 -34.349 -53.493 1.00 0.00 C ATOM 1174 CZ TYR A 81 71.469 -34.373 -54.042 1.00 0.00 C ATOM 1175 OH TYR A 81 70.391 -33.952 -53.298 1.00 0.00 O ATOM 0 H TYR A 81 75.817 -36.685 -58.411 1.00 0.00 H new ATOM 0 HA TYR A 81 74.081 -34.459 -57.960 1.00 0.00 H new ATOM 0 HB2 TYR A 81 74.701 -36.742 -56.615 1.00 0.00 H new ATOM 0 HB3 TYR A 81 75.734 -35.615 -55.758 1.00 0.00 H new ATOM 0 HD1 TYR A 81 72.210 -35.589 -57.089 1.00 0.00 H new ATOM 0 HD2 TYR A 81 74.802 -34.752 -53.812 1.00 0.00 H new ATOM 0 HE1 TYR A 81 70.287 -34.835 -55.762 1.00 0.00 H new ATOM 0 HE2 TYR A 81 72.880 -34.001 -52.481 1.00 0.00 H new ATOM 0 HH TYR A 81 70.696 -33.672 -52.410 1.00 0.00 H new ATOM 1185 N MET A 82 77.293 -34.013 -57.738 1.00 0.00 N ATOM 1186 CA MET A 82 78.340 -33.015 -57.560 1.00 0.00 C ATOM 1187 C MET A 82 78.009 -31.737 -58.324 1.00 0.00 C ATOM 1188 O MET A 82 77.861 -30.669 -57.732 1.00 0.00 O ATOM 1189 CB MET A 82 79.687 -33.569 -58.029 1.00 0.00 C ATOM 1190 CG MET A 82 80.525 -34.161 -56.908 1.00 0.00 C ATOM 1191 SD MET A 82 82.079 -33.280 -56.663 1.00 0.00 S ATOM 1192 CE MET A 82 81.714 -32.357 -55.172 1.00 0.00 C ATOM 0 H MET A 82 77.617 -34.900 -58.123 1.00 0.00 H new ATOM 0 HA MET A 82 78.403 -32.776 -56.498 1.00 0.00 H new ATOM 0 HB2 MET A 82 79.512 -34.335 -58.784 1.00 0.00 H new ATOM 0 HB3 MET A 82 80.251 -32.770 -58.510 1.00 0.00 H new ATOM 0 HG2 MET A 82 79.951 -34.142 -55.982 1.00 0.00 H new ATOM 0 HG3 MET A 82 80.736 -35.207 -57.131 1.00 0.00 H new ATOM 0 HE1 MET A 82 82.582 -31.760 -54.892 1.00 0.00 H new ATOM 0 HE2 MET A 82 80.864 -31.699 -55.350 1.00 0.00 H new ATOM 0 HE3 MET A 82 81.474 -33.049 -54.365 1.00 0.00 H new ATOM 1202 N GLY A 83 77.894 -31.854 -59.643 1.00 0.00 N ATOM 1203 CA GLY A 83 77.581 -30.700 -60.466 1.00 0.00 C ATOM 1204 C GLY A 83 76.351 -29.959 -59.982 1.00 0.00 C ATOM 1205 O GLY A 83 76.236 -28.747 -60.164 1.00 0.00 O ATOM 0 H GLY A 83 78.012 -32.727 -60.157 1.00 0.00 H new ATOM 0 HA2 GLY A 83 78.433 -30.020 -60.471 1.00 0.00 H new ATOM 0 HA3 GLY A 83 77.425 -31.023 -61.495 1.00 0.00 H new ATOM 1209 N ALA A 84 75.427 -30.688 -59.364 1.00 0.00 N ATOM 1210 CA ALA A 84 74.199 -30.092 -58.852 1.00 0.00 C ATOM 1211 C ALA A 84 74.433 -29.433 -57.497 1.00 0.00 C ATOM 1212 O ALA A 84 73.756 -28.470 -57.140 1.00 0.00 O ATOM 1213 CB ALA A 84 73.105 -31.145 -58.748 1.00 0.00 C ATOM 0 H ALA A 84 75.506 -31.693 -59.206 1.00 0.00 H new ATOM 0 HA ALA A 84 73.879 -29.320 -59.552 1.00 0.00 H new ATOM 0 HB1 ALA A 84 72.194 -30.686 -58.364 1.00 0.00 H new ATOM 0 HB2 ALA A 84 72.911 -31.567 -59.734 1.00 0.00 H new ATOM 0 HB3 ALA A 84 73.425 -31.937 -58.071 1.00 0.00 H new ATOM 1219 N ALA A 85 75.395 -29.959 -56.747 1.00 0.00 N ATOM 1220 CA ALA A 85 75.719 -29.421 -55.431 1.00 0.00 C ATOM 1221 C ALA A 85 76.271 -28.003 -55.539 1.00 0.00 C ATOM 1222 O ALA A 85 76.147 -27.205 -54.610 1.00 0.00 O ATOM 1223 CB ALA A 85 76.715 -30.325 -54.721 1.00 0.00 C ATOM 0 H ALA A 85 75.964 -30.757 -57.028 1.00 0.00 H new ATOM 0 HA ALA A 85 74.800 -29.382 -54.845 1.00 0.00 H new ATOM 0 HB1 ALA A 85 76.947 -29.911 -53.740 1.00 0.00 H new ATOM 0 HB2 ALA A 85 76.284 -31.319 -54.602 1.00 0.00 H new ATOM 0 HB3 ALA A 85 77.629 -30.394 -55.311 1.00 0.00 H new ATOM 1229 N LYS A 86 76.884 -27.697 -56.678 1.00 0.00 N ATOM 1230 CA LYS A 86 77.455 -26.376 -56.908 1.00 0.00 C ATOM 1231 C LYS A 86 76.358 -25.337 -57.116 1.00 0.00 C ATOM 1232 O LYS A 86 76.221 -24.399 -56.331 1.00 0.00 O ATOM 1233 CB LYS A 86 78.383 -26.404 -58.125 1.00 0.00 C ATOM 1234 CG LYS A 86 79.337 -27.586 -58.135 1.00 0.00 C ATOM 1235 CD LYS A 86 80.299 -27.537 -56.960 1.00 0.00 C ATOM 1236 CE LYS A 86 81.414 -26.530 -57.194 1.00 0.00 C ATOM 1237 NZ LYS A 86 81.291 -25.348 -56.298 1.00 0.00 N ATOM 0 H LYS A 86 76.998 -28.347 -57.456 1.00 0.00 H new ATOM 0 HA LYS A 86 78.031 -26.098 -56.025 1.00 0.00 H new ATOM 0 HB2 LYS A 86 77.779 -26.428 -59.032 1.00 0.00 H new ATOM 0 HB3 LYS A 86 78.962 -25.481 -58.152 1.00 0.00 H new ATOM 0 HG2 LYS A 86 78.767 -28.515 -58.101 1.00 0.00 H new ATOM 0 HG3 LYS A 86 79.901 -27.592 -59.068 1.00 0.00 H new ATOM 0 HD2 LYS A 86 79.754 -27.274 -56.053 1.00 0.00 H new ATOM 0 HD3 LYS A 86 80.728 -28.526 -56.798 1.00 0.00 H new ATOM 0 HE2 LYS A 86 82.378 -27.011 -57.030 1.00 0.00 H new ATOM 0 HE3 LYS A 86 81.394 -26.202 -58.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 82.070 -24.685 -56.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 80.382 -24.874 -56.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 81.335 -25.658 -55.306 1.00 0.00 H new ATOM 1251 N SER A 87 75.579 -25.511 -58.179 1.00 0.00 N ATOM 1252 CA SER A 87 74.495 -24.587 -58.491 1.00 0.00 C ATOM 1253 C SER A 87 73.566 -24.414 -57.293 1.00 0.00 C ATOM 1254 O SER A 87 73.070 -23.319 -57.029 1.00 0.00 O ATOM 1255 CB SER A 87 73.701 -25.088 -59.699 1.00 0.00 C ATOM 1256 OG SER A 87 73.835 -24.205 -60.799 1.00 0.00 O ATOM 0 H SER A 87 75.678 -26.283 -58.838 1.00 0.00 H new ATOM 0 HA SER A 87 74.934 -23.619 -58.730 1.00 0.00 H new ATOM 0 HB2 SER A 87 74.050 -26.081 -59.981 1.00 0.00 H new ATOM 0 HB3 SER A 87 72.649 -25.184 -59.432 1.00 0.00 H new ATOM 0 HG SER A 87 73.320 -24.548 -61.559 1.00 0.00 H new ATOM 1262 N LYS A 88 73.333 -25.505 -56.571 1.00 0.00 N ATOM 1263 CA LYS A 88 72.465 -25.477 -55.400 1.00 0.00 C ATOM 1264 C LYS A 88 73.085 -24.644 -54.283 1.00 0.00 C ATOM 1265 O LYS A 88 72.395 -23.874 -53.613 1.00 0.00 O ATOM 1266 CB LYS A 88 72.201 -26.900 -54.902 1.00 0.00 C ATOM 1267 CG LYS A 88 70.941 -27.522 -55.480 1.00 0.00 C ATOM 1268 CD LYS A 88 69.947 -27.884 -54.389 1.00 0.00 C ATOM 1269 CE LYS A 88 69.074 -29.060 -54.799 1.00 0.00 C ATOM 1270 NZ LYS A 88 68.559 -29.807 -53.617 1.00 0.00 N ATOM 0 H LYS A 88 73.734 -26.420 -56.777 1.00 0.00 H new ATOM 0 HA LYS A 88 71.520 -25.018 -55.690 1.00 0.00 H new ATOM 0 HB2 LYS A 88 73.055 -27.529 -55.154 1.00 0.00 H new ATOM 0 HB3 LYS A 88 72.124 -26.887 -53.815 1.00 0.00 H new ATOM 0 HG2 LYS A 88 70.478 -26.825 -56.179 1.00 0.00 H new ATOM 0 HG3 LYS A 88 71.202 -28.416 -56.047 1.00 0.00 H new ATOM 0 HD2 LYS A 88 70.484 -28.130 -53.473 1.00 0.00 H new ATOM 0 HD3 LYS A 88 69.318 -27.022 -54.168 1.00 0.00 H new ATOM 0 HE2 LYS A 88 68.235 -28.700 -55.395 1.00 0.00 H new ATOM 0 HE3 LYS A 88 69.648 -29.735 -55.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 67.969 -30.601 -53.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 69.359 -30.173 -53.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 67.990 -29.170 -53.025 1.00 0.00 H new ATOM 1284 N LEU A 89 74.390 -24.800 -54.088 1.00 0.00 N ATOM 1285 CA LEU A 89 75.103 -24.060 -53.053 1.00 0.00 C ATOM 1286 C LEU A 89 74.917 -22.557 -53.232 1.00 0.00 C ATOM 1287 O LEU A 89 74.518 -21.856 -52.303 1.00 0.00 O ATOM 1288 CB LEU A 89 76.592 -24.409 -53.084 1.00 0.00 C ATOM 1289 CG LEU A 89 77.159 -25.043 -51.813 1.00 0.00 C ATOM 1290 CD1 LEU A 89 76.764 -24.232 -50.589 1.00 0.00 C ATOM 1291 CD2 LEU A 89 76.684 -26.483 -51.678 1.00 0.00 C ATOM 0 H LEU A 89 74.976 -25.432 -54.633 1.00 0.00 H new ATOM 0 HA LEU A 89 74.689 -24.345 -52.086 1.00 0.00 H new ATOM 0 HB2 LEU A 89 76.768 -25.091 -53.916 1.00 0.00 H new ATOM 0 HB3 LEU A 89 77.154 -23.499 -53.294 1.00 0.00 H new ATOM 0 HG LEU A 89 78.247 -25.045 -51.885 1.00 0.00 H new ATOM 0 HD11 LEU A 89 77.177 -24.699 -49.695 1.00 0.00 H new ATOM 0 HD12 LEU A 89 77.154 -23.219 -50.682 1.00 0.00 H new ATOM 0 HD13 LEU A 89 75.677 -24.196 -50.511 1.00 0.00 H new ATOM 0 HD21 LEU A 89 77.097 -26.919 -50.768 1.00 0.00 H new ATOM 0 HD22 LEU A 89 75.595 -26.504 -51.629 1.00 0.00 H new ATOM 0 HD23 LEU A 89 77.019 -27.059 -52.541 1.00 0.00 H new ATOM 1303 N ASN A 90 75.208 -22.069 -54.434 1.00 0.00 N ATOM 1304 CA ASN A 90 75.071 -20.649 -54.736 1.00 0.00 C ATOM 1305 C ASN A 90 73.669 -20.153 -54.394 1.00 0.00 C ATOM 1306 O ASN A 90 73.481 -18.990 -54.037 1.00 0.00 O ATOM 1307 CB ASN A 90 75.370 -20.389 -56.213 1.00 0.00 C ATOM 1308 CG ASN A 90 76.191 -19.131 -56.425 1.00 0.00 C ATOM 1309 OD1 ASN A 90 75.652 -18.070 -56.740 1.00 0.00 O ATOM 1310 ND2 ASN A 90 77.503 -19.245 -56.252 1.00 0.00 N ATOM 0 H ASN A 90 75.540 -22.636 -55.214 1.00 0.00 H new ATOM 0 HA ASN A 90 75.790 -20.102 -54.125 1.00 0.00 H new ATOM 0 HB2 ASN A 90 75.905 -21.243 -56.628 1.00 0.00 H new ATOM 0 HB3 ASN A 90 74.432 -20.304 -56.761 1.00 0.00 H new ATOM 0 HD21 ASN A 90 78.107 -18.433 -56.380 1.00 0.00 H new ATOM 0 HD22 ASN A 90 77.907 -20.145 -55.991 1.00 0.00 H new ATOM 1317 N ASP A 91 72.689 -21.043 -54.507 1.00 0.00 N ATOM 1318 CA ASP A 91 71.304 -20.697 -54.209 1.00 0.00 C ATOM 1319 C ASP A 91 71.122 -20.419 -52.720 1.00 0.00 C ATOM 1320 O ASP A 91 70.453 -19.460 -52.335 1.00 0.00 O ATOM 1321 CB ASP A 91 70.368 -21.824 -54.648 1.00 0.00 C ATOM 1322 CG ASP A 91 69.423 -21.394 -55.752 1.00 0.00 C ATOM 1323 OD1 ASP A 91 68.667 -20.423 -55.542 1.00 0.00 O ATOM 1324 OD2 ASP A 91 69.439 -22.029 -56.827 1.00 0.00 O ATOM 0 H ASP A 91 72.828 -22.009 -54.803 1.00 0.00 H new ATOM 0 HA ASP A 91 71.054 -19.792 -54.763 1.00 0.00 H new ATOM 0 HB2 ASP A 91 70.961 -22.672 -54.991 1.00 0.00 H new ATOM 0 HB3 ASP A 91 69.789 -22.166 -53.790 1.00 0.00 H new ATOM 1329 N ALA A 92 71.721 -21.264 -51.887 1.00 0.00 N ATOM 1330 CA ALA A 92 71.625 -21.109 -50.441 1.00 0.00 C ATOM 1331 C ALA A 92 72.400 -19.883 -49.968 1.00 0.00 C ATOM 1332 O ALA A 92 72.002 -19.215 -49.014 1.00 0.00 O ATOM 1333 CB ALA A 92 72.135 -22.360 -49.741 1.00 0.00 C ATOM 0 H ALA A 92 72.278 -22.063 -52.189 1.00 0.00 H new ATOM 0 HA ALA A 92 70.575 -20.965 -50.185 1.00 0.00 H new ATOM 0 HB1 ALA A 92 72.057 -22.230 -48.662 1.00 0.00 H new ATOM 0 HB2 ALA A 92 71.536 -23.218 -50.047 1.00 0.00 H new ATOM 0 HB3 ALA A 92 73.177 -22.529 -50.012 1.00 0.00 H new ATOM 1339 N VAL A 93 73.509 -19.593 -50.642 1.00 0.00 N ATOM 1340 CA VAL A 93 74.339 -18.447 -50.291 1.00 0.00 C ATOM 1341 C VAL A 93 73.584 -17.139 -50.495 1.00 0.00 C ATOM 1342 O VAL A 93 73.493 -16.316 -49.585 1.00 0.00 O ATOM 1343 CB VAL A 93 75.634 -18.416 -51.124 1.00 0.00 C ATOM 1344 CG1 VAL A 93 76.613 -17.402 -50.552 1.00 0.00 C ATOM 1345 CG2 VAL A 93 76.262 -19.800 -51.184 1.00 0.00 C ATOM 0 H VAL A 93 73.853 -20.136 -51.434 1.00 0.00 H new ATOM 0 HA VAL A 93 74.597 -18.553 -49.237 1.00 0.00 H new ATOM 0 HB VAL A 93 75.384 -18.111 -52.140 1.00 0.00 H new ATOM 0 HG11 VAL A 93 77.522 -17.394 -51.154 1.00 0.00 H new ATOM 0 HG12 VAL A 93 76.160 -16.411 -50.566 1.00 0.00 H new ATOM 0 HG13 VAL A 93 76.860 -17.673 -49.526 1.00 0.00 H new ATOM 0 HG21 VAL A 93 77.176 -19.759 -51.777 1.00 0.00 H new ATOM 0 HG22 VAL A 93 76.499 -20.136 -50.175 1.00 0.00 H new ATOM 0 HG23 VAL A 93 75.562 -20.498 -51.644 1.00 0.00 H new ATOM 1355 N GLU A 94 73.045 -16.954 -51.696 1.00 0.00 N ATOM 1356 CA GLU A 94 72.298 -15.744 -52.019 1.00 0.00 C ATOM 1357 C GLU A 94 71.195 -15.495 -50.995 1.00 0.00 C ATOM 1358 O GLU A 94 70.800 -14.354 -50.756 1.00 0.00 O ATOM 1359 CB GLU A 94 71.693 -15.851 -53.421 1.00 0.00 C ATOM 1360 CG GLU A 94 71.411 -14.504 -54.066 1.00 0.00 C ATOM 1361 CD GLU A 94 70.076 -14.470 -54.784 1.00 0.00 C ATOM 1362 OE1 GLU A 94 69.666 -15.520 -55.324 1.00 0.00 O ATOM 1363 OE2 GLU A 94 69.441 -13.395 -54.807 1.00 0.00 O ATOM 0 H GLU A 94 73.112 -17.626 -52.461 1.00 0.00 H new ATOM 0 HA GLU A 94 72.990 -14.903 -51.993 1.00 0.00 H new ATOM 0 HB2 GLU A 94 72.373 -16.415 -54.059 1.00 0.00 H new ATOM 0 HB3 GLU A 94 70.764 -16.419 -53.365 1.00 0.00 H new ATOM 0 HG2 GLU A 94 71.428 -13.728 -53.301 1.00 0.00 H new ATOM 0 HG3 GLU A 94 72.206 -14.271 -54.774 1.00 0.00 H new ATOM 1370 N TYR A 95 70.701 -16.572 -50.393 1.00 0.00 N ATOM 1371 CA TYR A 95 69.641 -16.472 -49.397 1.00 0.00 C ATOM 1372 C TYR A 95 70.192 -15.976 -48.063 1.00 0.00 C ATOM 1373 O TYR A 95 69.757 -14.950 -47.541 1.00 0.00 O ATOM 1374 CB TYR A 95 68.961 -17.829 -49.207 1.00 0.00 C ATOM 1375 CG TYR A 95 67.671 -17.755 -48.423 1.00 0.00 C ATOM 1376 CD1 TYR A 95 66.463 -17.490 -49.057 1.00 0.00 C ATOM 1377 CD2 TYR A 95 67.659 -17.952 -47.048 1.00 0.00 C ATOM 1378 CE1 TYR A 95 65.282 -17.421 -48.344 1.00 0.00 C ATOM 1379 CE2 TYR A 95 66.482 -17.886 -46.327 1.00 0.00 C ATOM 1380 CZ TYR A 95 65.296 -17.620 -46.979 1.00 0.00 C ATOM 1381 OH TYR A 95 64.122 -17.553 -46.266 1.00 0.00 O ATOM 0 H TYR A 95 71.018 -17.524 -50.578 1.00 0.00 H new ATOM 0 HA TYR A 95 68.906 -15.752 -49.757 1.00 0.00 H new ATOM 0 HB2 TYR A 95 68.757 -18.264 -50.185 1.00 0.00 H new ATOM 0 HB3 TYR A 95 69.649 -18.502 -48.696 1.00 0.00 H new ATOM 0 HD1 TYR A 95 66.447 -17.335 -50.126 1.00 0.00 H new ATOM 0 HD2 TYR A 95 68.586 -18.160 -46.534 1.00 0.00 H new ATOM 0 HE1 TYR A 95 64.352 -17.212 -48.853 1.00 0.00 H new ATOM 0 HE2 TYR A 95 66.491 -18.042 -45.258 1.00 0.00 H new ATOM 0 HH TYR A 95 64.305 -17.718 -45.318 1.00 0.00 H new ATOM 1391 N VAL A 96 71.154 -16.714 -47.517 1.00 0.00 N ATOM 1392 CA VAL A 96 71.767 -16.350 -46.245 1.00 0.00 C ATOM 1393 C VAL A 96 72.470 -15.000 -46.340 1.00 0.00 C ATOM 1394 O VAL A 96 72.162 -14.075 -45.589 1.00 0.00 O ATOM 1395 CB VAL A 96 72.783 -17.414 -45.787 1.00 0.00 C ATOM 1396 CG1 VAL A 96 73.215 -17.156 -44.352 1.00 0.00 C ATOM 1397 CG2 VAL A 96 72.195 -18.809 -45.934 1.00 0.00 C ATOM 0 H VAL A 96 71.525 -17.567 -47.936 1.00 0.00 H new ATOM 0 HA VAL A 96 70.962 -16.287 -45.512 1.00 0.00 H new ATOM 0 HB VAL A 96 73.665 -17.348 -46.424 1.00 0.00 H new ATOM 0 HG11 VAL A 96 73.932 -17.917 -44.046 1.00 0.00 H new ATOM 0 HG12 VAL A 96 73.678 -16.172 -44.283 1.00 0.00 H new ATOM 0 HG13 VAL A 96 72.344 -17.194 -43.697 1.00 0.00 H new ATOM 0 HG21 VAL A 96 72.926 -19.548 -45.606 1.00 0.00 H new ATOM 0 HG22 VAL A 96 71.296 -18.891 -45.323 1.00 0.00 H new ATOM 0 HG23 VAL A 96 71.941 -18.989 -46.979 1.00 0.00 H new ATOM 1407 N SER A 97 73.414 -14.895 -47.269 1.00 0.00 N ATOM 1408 CA SER A 97 74.164 -13.658 -47.460 1.00 0.00 C ATOM 1409 C SER A 97 73.230 -12.508 -47.825 1.00 0.00 C ATOM 1410 O SER A 97 73.510 -11.348 -47.527 1.00 0.00 O ATOM 1411 CB SER A 97 75.218 -13.840 -48.553 1.00 0.00 C ATOM 1412 OG SER A 97 76.346 -13.016 -48.316 1.00 0.00 O ATOM 0 H SER A 97 73.678 -15.651 -47.901 1.00 0.00 H new ATOM 0 HA SER A 97 74.662 -13.415 -46.521 1.00 0.00 H new ATOM 0 HB2 SER A 97 75.528 -14.884 -48.593 1.00 0.00 H new ATOM 0 HB3 SER A 97 74.785 -13.599 -49.524 1.00 0.00 H new ATOM 0 HG SER A 97 77.006 -13.152 -49.028 1.00 0.00 H new ATOM 1418 N GLY A 98 72.117 -12.841 -48.473 1.00 0.00 N ATOM 1419 CA GLY A 98 71.158 -11.826 -48.869 1.00 0.00 C ATOM 1420 C GLY A 98 70.435 -11.217 -47.684 1.00 0.00 C ATOM 1421 O GLY A 98 69.978 -10.076 -47.746 1.00 0.00 O ATOM 0 H GLY A 98 71.863 -13.795 -48.730 1.00 0.00 H new ATOM 0 HA2 GLY A 98 71.673 -11.039 -49.420 1.00 0.00 H new ATOM 0 HA3 GLY A 98 70.428 -12.266 -49.549 1.00 0.00 H new ATOM 1425 N ARG A 99 70.330 -11.981 -46.601 1.00 0.00 N ATOM 1426 CA ARG A 99 69.655 -11.512 -45.398 1.00 0.00 C ATOM 1427 C ARG A 99 70.606 -10.702 -44.521 1.00 0.00 C ATOM 1428 O ARG A 99 70.192 -10.093 -43.535 1.00 0.00 O ATOM 1429 CB ARG A 99 69.097 -12.695 -44.606 1.00 0.00 C ATOM 1430 CG ARG A 99 67.787 -12.391 -43.898 1.00 0.00 C ATOM 1431 CD ARG A 99 67.613 -13.249 -42.655 1.00 0.00 C ATOM 1432 NE ARG A 99 66.487 -12.806 -41.837 1.00 0.00 N ATOM 1433 CZ ARG A 99 66.109 -13.412 -40.716 1.00 0.00 C ATOM 1434 NH1 ARG A 99 66.764 -14.480 -40.283 1.00 0.00 N ATOM 1435 NH2 ARG A 99 65.074 -12.949 -40.027 1.00 0.00 N ATOM 0 H ARG A 99 70.704 -12.927 -46.533 1.00 0.00 H new ATOM 0 HA ARG A 99 68.831 -10.867 -45.703 1.00 0.00 H new ATOM 0 HB2 ARG A 99 68.948 -13.536 -45.283 1.00 0.00 H new ATOM 0 HB3 ARG A 99 69.835 -13.007 -43.867 1.00 0.00 H new ATOM 0 HG2 ARG A 99 67.758 -11.337 -43.621 1.00 0.00 H new ATOM 0 HG3 ARG A 99 66.955 -12.564 -44.580 1.00 0.00 H new ATOM 0 HD2 ARG A 99 67.461 -14.287 -42.950 1.00 0.00 H new ATOM 0 HD3 ARG A 99 68.527 -13.217 -42.062 1.00 0.00 H new ATOM 0 HE ARG A 99 65.962 -11.987 -42.143 1.00 0.00 H new ATOM 0 HH11 ARG A 99 67.560 -14.839 -40.810 1.00 0.00 H new ATOM 0 HH12 ARG A 99 66.472 -14.943 -39.422 1.00 0.00 H new ATOM 0 HH21 ARG A 99 64.568 -12.127 -40.357 1.00 0.00 H new ATOM 0 HH22 ARG A 99 64.785 -13.415 -39.167 1.00 0.00 H new ATOM 1449 N VAL A 100 71.884 -10.702 -44.887 1.00 0.00 N ATOM 1450 CA VAL A 100 72.895 -9.968 -44.135 1.00 0.00 C ATOM 1451 C VAL A 100 72.711 -8.462 -44.293 1.00 0.00 C ATOM 1452 O VAL A 100 73.071 -7.686 -43.407 1.00 0.00 O ATOM 1453 CB VAL A 100 74.317 -10.350 -44.585 1.00 0.00 C ATOM 1454 CG1 VAL A 100 75.351 -9.490 -43.874 1.00 0.00 C ATOM 1455 CG2 VAL A 100 74.576 -11.828 -44.333 1.00 0.00 C ATOM 0 H VAL A 100 72.244 -11.202 -45.700 1.00 0.00 H new ATOM 0 HA VAL A 100 72.769 -10.239 -43.087 1.00 0.00 H new ATOM 0 HB VAL A 100 74.402 -10.167 -45.656 1.00 0.00 H new ATOM 0 HG11 VAL A 100 76.350 -9.774 -44.205 1.00 0.00 H new ATOM 0 HG12 VAL A 100 75.176 -8.440 -44.110 1.00 0.00 H new ATOM 0 HG13 VAL A 100 75.269 -9.638 -42.797 1.00 0.00 H new ATOM 0 HG21 VAL A 100 75.586 -12.081 -44.657 1.00 0.00 H new ATOM 0 HG22 VAL A 100 74.473 -12.039 -43.269 1.00 0.00 H new ATOM 0 HG23 VAL A 100 73.855 -12.424 -44.893 1.00 0.00 H new