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=-0.00744 K(o=-0.0074,f=-1.3) 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= -0.057 X(o=-0.057,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 77.312 -41.487 -60.469 1.00 0.00 N ATOM 1102 CA GLN A 77 76.367 -41.061 -59.444 1.00 0.00 C ATOM 1103 C GLN A 77 76.934 -39.904 -58.628 1.00 0.00 C ATOM 1104 O GLN A 77 76.199 -39.014 -58.201 1.00 0.00 O ATOM 1105 CB GLN A 77 76.021 -42.231 -58.521 1.00 0.00 C ATOM 1106 CG GLN A 77 75.628 -43.497 -59.264 1.00 0.00 C ATOM 1107 CD GLN A 77 75.107 -44.579 -58.339 1.00 0.00 C ATOM 1108 OE1 GLN A 77 74.733 -44.309 -57.198 1.00 0.00 O ATOM 1109 NE2 GLN A 77 75.080 -45.813 -58.828 1.00 0.00 N ATOM 0 HA GLN A 77 75.459 -40.720 -59.942 1.00 0.00 H new ATOM 0 HB2 GLN A 77 76.878 -42.446 -57.883 1.00 0.00 H new ATOM 0 HB3 GLN A 77 75.202 -41.936 -57.865 1.00 0.00 H new ATOM 0 HG2 GLN A 77 74.864 -43.257 -60.003 1.00 0.00 H new ATOM 0 HG3 GLN A 77 76.492 -43.876 -59.810 1.00 0.00 H new ATOM 0 HE21 GLN A 77 75.400 -45.991 -59.780 1.00 0.00 H new ATOM 0 HE22 GLN A 77 74.739 -46.583 -58.252 1.00 0.00 H new ATOM 1118 N ALA A 78 78.245 -39.924 -58.414 1.00 0.00 N ATOM 1119 CA ALA A 78 78.911 -38.876 -57.650 1.00 0.00 C ATOM 1120 C ALA A 78 79.003 -37.584 -58.455 1.00 0.00 C ATOM 1121 O ALA A 78 78.729 -36.500 -57.941 1.00 0.00 O ATOM 1122 CB ALA A 78 80.297 -39.334 -57.223 1.00 0.00 C ATOM 0 H ALA A 78 78.867 -40.655 -58.759 1.00 0.00 H new ATOM 0 HA ALA A 78 78.316 -38.676 -56.759 1.00 0.00 H new ATOM 0 HB1 ALA A 78 80.783 -38.542 -56.653 1.00 0.00 H new ATOM 0 HB2 ALA A 78 80.210 -40.226 -56.603 1.00 0.00 H new ATOM 0 HB3 ALA A 78 80.893 -39.563 -58.107 1.00 0.00 H new ATOM 1128 N ARG A 79 79.391 -37.707 -59.720 1.00 0.00 N ATOM 1129 CA ARG A 79 79.522 -36.549 -60.596 1.00 0.00 C ATOM 1130 C ARG A 79 78.186 -35.827 -60.744 1.00 0.00 C ATOM 1131 O ARG A 79 78.137 -34.598 -60.808 1.00 0.00 O ATOM 1132 CB ARG A 79 80.037 -36.978 -61.971 1.00 0.00 C ATOM 1133 CG ARG A 79 81.338 -36.301 -62.372 1.00 0.00 C ATOM 1134 CD ARG A 79 81.124 -34.832 -62.699 1.00 0.00 C ATOM 1135 NE ARG A 79 82.154 -33.983 -62.107 1.00 0.00 N ATOM 1136 CZ ARG A 79 82.390 -32.734 -62.494 1.00 0.00 C ATOM 1137 NH1 ARG A 79 81.671 -32.191 -63.466 1.00 0.00 N ATOM 1138 NH2 ARG A 79 83.345 -32.025 -61.906 1.00 0.00 N ATOM 0 H ARG A 79 79.620 -38.597 -60.161 1.00 0.00 H new ATOM 0 HA ARG A 79 80.239 -35.863 -60.145 1.00 0.00 H new ATOM 0 HB2 ARG A 79 80.183 -38.058 -61.974 1.00 0.00 H new ATOM 0 HB3 ARG A 79 79.276 -36.757 -62.720 1.00 0.00 H new ATOM 0 HG2 ARG A 79 82.062 -36.393 -61.562 1.00 0.00 H new ATOM 0 HG3 ARG A 79 81.762 -36.810 -63.238 1.00 0.00 H new ATOM 0 HD2 ARG A 79 81.122 -34.698 -63.781 1.00 0.00 H new ATOM 0 HD3 ARG A 79 80.145 -34.519 -62.337 1.00 0.00 H new ATOM 0 HE ARG A 79 82.724 -34.370 -61.355 1.00 0.00 H new ATOM 0 HH11 ARG A 79 80.934 -32.732 -63.919 1.00 0.00 H new ATOM 0 HH12 ARG A 79 81.854 -31.232 -63.761 1.00 0.00 H new ATOM 0 HH21 ARG A 79 83.899 -32.439 -61.156 1.00 0.00 H new ATOM 0 HH22 ARG A 79 83.525 -31.066 -62.204 1.00 0.00 H new ATOM 1152 N ASP A 80 77.105 -36.598 -60.799 1.00 0.00 N ATOM 1153 CA ASP A 80 75.769 -36.032 -60.939 1.00 0.00 C ATOM 1154 C ASP A 80 75.398 -35.203 -59.713 1.00 0.00 C ATOM 1155 O ASP A 80 74.897 -34.085 -59.835 1.00 0.00 O ATOM 1156 CB ASP A 80 74.740 -37.144 -61.148 1.00 0.00 C ATOM 1157 CG ASP A 80 73.694 -36.779 -62.183 1.00 0.00 C ATOM 1158 OD1 ASP A 80 74.080 -36.396 -63.307 1.00 0.00 O ATOM 1159 OD2 ASP A 80 72.490 -36.877 -61.868 1.00 0.00 O ATOM 0 H ASP A 80 77.128 -37.616 -60.749 1.00 0.00 H new ATOM 0 HA ASP A 80 75.768 -35.378 -61.811 1.00 0.00 H new ATOM 0 HB2 ASP A 80 75.252 -38.055 -61.459 1.00 0.00 H new ATOM 0 HB3 ASP A 80 74.248 -37.362 -60.200 1.00 0.00 H new ATOM 1164 N TYR A 81 75.647 -35.758 -58.532 1.00 0.00 N ATOM 1165 CA TYR A 81 75.336 -35.072 -57.284 1.00 0.00 C ATOM 1166 C TYR A 81 76.314 -33.928 -57.033 1.00 0.00 C ATOM 1167 O TYR A 81 75.985 -32.952 -56.361 1.00 0.00 O ATOM 1168 CB TYR A 81 75.375 -36.056 -56.114 1.00 0.00 C ATOM 1169 CG TYR A 81 74.490 -35.654 -54.955 1.00 0.00 C ATOM 1170 CD1 TYR A 81 73.151 -35.341 -55.155 1.00 0.00 C ATOM 1171 CD2 TYR A 81 74.993 -35.587 -53.662 1.00 0.00 C ATOM 1172 CE1 TYR A 81 72.339 -34.972 -54.100 1.00 0.00 C ATOM 1173 CE2 TYR A 81 74.188 -35.221 -52.601 1.00 0.00 C ATOM 1174 CZ TYR A 81 72.862 -34.914 -52.825 1.00 0.00 C ATOM 1175 OH TYR A 81 72.057 -34.547 -51.770 1.00 0.00 O ATOM 0 H TYR A 81 76.064 -36.681 -58.413 1.00 0.00 H new ATOM 0 HA TYR A 81 74.332 -34.656 -57.368 1.00 0.00 H new ATOM 0 HB2 TYR A 81 75.071 -37.041 -56.468 1.00 0.00 H new ATOM 0 HB3 TYR A 81 76.402 -36.148 -55.761 1.00 0.00 H new ATOM 0 HD1 TYR A 81 72.738 -35.387 -56.152 1.00 0.00 H new ATOM 0 HD2 TYR A 81 76.031 -35.825 -53.483 1.00 0.00 H new ATOM 0 HE1 TYR A 81 71.301 -34.730 -54.273 1.00 0.00 H new ATOM 0 HE2 TYR A 81 74.595 -35.175 -51.601 1.00 0.00 H new ATOM 0 HH TYR A 81 72.579 -34.557 -50.941 1.00 0.00 H new ATOM 1185 N MET A 82 77.519 -34.058 -57.580 1.00 0.00 N ATOM 1186 CA MET A 82 78.545 -33.034 -57.418 1.00 0.00 C ATOM 1187 C MET A 82 78.077 -31.700 -57.989 1.00 0.00 C ATOM 1188 O MET A 82 77.965 -30.709 -57.267 1.00 0.00 O ATOM 1189 CB MET A 82 79.842 -33.469 -58.103 1.00 0.00 C ATOM 1190 CG MET A 82 80.823 -34.157 -57.168 1.00 0.00 C ATOM 1191 SD MET A 82 82.372 -33.250 -56.998 1.00 0.00 S ATOM 1192 CE MET A 82 82.566 -33.241 -55.217 1.00 0.00 C ATOM 0 H MET A 82 77.808 -34.861 -58.138 1.00 0.00 H new ATOM 0 HA MET A 82 78.731 -32.907 -56.352 1.00 0.00 H new ATOM 0 HB2 MET A 82 79.601 -34.144 -58.924 1.00 0.00 H new ATOM 0 HB3 MET A 82 80.323 -32.594 -58.541 1.00 0.00 H new ATOM 0 HG2 MET A 82 80.364 -34.272 -56.186 1.00 0.00 H new ATOM 0 HG3 MET A 82 81.032 -35.160 -57.541 1.00 0.00 H new ATOM 0 HE1 MET A 82 83.483 -32.714 -54.954 1.00 0.00 H new ATOM 0 HE2 MET A 82 81.714 -32.737 -54.761 1.00 0.00 H new ATOM 0 HE3 MET A 82 82.619 -34.267 -54.852 1.00 0.00 H new ATOM 1202 N GLY A 83 77.804 -31.681 -59.290 1.00 0.00 N ATOM 1203 CA GLY A 83 77.351 -30.462 -59.936 1.00 0.00 C ATOM 1204 C GLY A 83 76.063 -29.933 -59.337 1.00 0.00 C ATOM 1205 O GLY A 83 75.759 -28.746 -59.453 1.00 0.00 O ATOM 0 H GLY A 83 77.888 -32.488 -59.908 1.00 0.00 H new ATOM 0 HA2 GLY A 83 78.126 -29.701 -59.853 1.00 0.00 H new ATOM 0 HA3 GLY A 83 77.203 -30.651 -60.999 1.00 0.00 H new ATOM 1209 N ALA A 84 75.304 -30.815 -58.696 1.00 0.00 N ATOM 1210 CA ALA A 84 74.042 -30.430 -58.076 1.00 0.00 C ATOM 1211 C ALA A 84 74.271 -29.815 -56.699 1.00 0.00 C ATOM 1212 O ALA A 84 73.559 -28.898 -56.292 1.00 0.00 O ATOM 1213 CB ALA A 84 73.117 -31.633 -57.972 1.00 0.00 C ATOM 0 H ALA A 84 75.541 -31.802 -58.592 1.00 0.00 H new ATOM 0 HA ALA A 84 73.571 -29.676 -58.707 1.00 0.00 H new ATOM 0 HB1 ALA A 84 72.178 -31.331 -57.507 1.00 0.00 H new ATOM 0 HB2 ALA A 84 72.918 -32.026 -58.969 1.00 0.00 H new ATOM 0 HB3 ALA A 84 73.591 -32.405 -57.365 1.00 0.00 H new ATOM 1219 N ALA A 85 75.270 -30.327 -55.987 1.00 0.00 N ATOM 1220 CA ALA A 85 75.593 -29.828 -54.656 1.00 0.00 C ATOM 1221 C ALA A 85 76.218 -28.439 -54.728 1.00 0.00 C ATOM 1222 O ALA A 85 75.922 -27.570 -53.908 1.00 0.00 O ATOM 1223 CB ALA A 85 76.528 -30.793 -53.943 1.00 0.00 C ATOM 0 H ALA A 85 75.869 -31.087 -56.310 1.00 0.00 H new ATOM 0 HA ALA A 85 74.666 -29.752 -54.088 1.00 0.00 H new ATOM 0 HB1 ALA A 85 76.761 -30.408 -52.950 1.00 0.00 H new ATOM 0 HB2 ALA A 85 76.045 -31.766 -53.851 1.00 0.00 H new ATOM 0 HB3 ALA A 85 77.449 -30.898 -54.517 1.00 0.00 H new ATOM 1229 N LYS A 86 77.085 -28.235 -55.715 1.00 0.00 N ATOM 1230 CA LYS A 86 77.753 -26.952 -55.895 1.00 0.00 C ATOM 1231 C LYS A 86 76.757 -25.876 -56.317 1.00 0.00 C ATOM 1232 O LYS A 86 76.795 -24.752 -55.816 1.00 0.00 O ATOM 1233 CB LYS A 86 78.862 -27.073 -56.942 1.00 0.00 C ATOM 1234 CG LYS A 86 78.392 -27.658 -58.262 1.00 0.00 C ATOM 1235 CD LYS A 86 78.078 -26.569 -59.274 1.00 0.00 C ATOM 1236 CE LYS A 86 78.968 -26.677 -60.503 1.00 0.00 C ATOM 1237 NZ LYS A 86 80.100 -25.709 -60.454 1.00 0.00 N ATOM 0 H LYS A 86 77.341 -28.943 -56.403 1.00 0.00 H new ATOM 0 HA LYS A 86 78.193 -26.663 -54.941 1.00 0.00 H new ATOM 0 HB2 LYS A 86 79.288 -26.086 -57.123 1.00 0.00 H new ATOM 0 HB3 LYS A 86 79.661 -27.697 -56.542 1.00 0.00 H new ATOM 0 HG2 LYS A 86 79.161 -28.318 -58.663 1.00 0.00 H new ATOM 0 HG3 LYS A 86 77.504 -28.268 -58.095 1.00 0.00 H new ATOM 0 HD2 LYS A 86 77.032 -26.640 -59.573 1.00 0.00 H new ATOM 0 HD3 LYS A 86 78.212 -25.591 -58.811 1.00 0.00 H new ATOM 0 HE2 LYS A 86 79.360 -27.691 -60.580 1.00 0.00 H new ATOM 0 HE3 LYS A 86 78.374 -26.496 -61.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 80.683 -25.813 -61.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 79.726 -24.740 -60.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 80.682 -25.897 -59.613 1.00 0.00 H new ATOM 1251 N SER A 87 75.867 -26.228 -57.239 1.00 0.00 N ATOM 1252 CA SER A 87 74.863 -25.291 -57.729 1.00 0.00 C ATOM 1253 C SER A 87 73.805 -25.021 -56.664 1.00 0.00 C ATOM 1254 O SER A 87 73.221 -23.939 -56.611 1.00 0.00 O ATOM 1255 CB SER A 87 74.200 -25.837 -58.995 1.00 0.00 C ATOM 1256 OG SER A 87 73.507 -24.815 -59.690 1.00 0.00 O ATOM 0 H SER A 87 75.821 -27.155 -57.662 1.00 0.00 H new ATOM 0 HA SER A 87 75.364 -24.352 -57.965 1.00 0.00 H new ATOM 0 HB2 SER A 87 74.957 -26.275 -59.646 1.00 0.00 H new ATOM 0 HB3 SER A 87 73.507 -26.636 -58.731 1.00 0.00 H new ATOM 0 HG SER A 87 73.094 -25.190 -60.496 1.00 0.00 H new ATOM 1262 N LYS A 88 73.563 -26.014 -55.815 1.00 0.00 N ATOM 1263 CA LYS A 88 72.577 -25.887 -54.748 1.00 0.00 C ATOM 1264 C LYS A 88 73.110 -25.015 -53.616 1.00 0.00 C ATOM 1265 O LYS A 88 72.362 -24.252 -53.002 1.00 0.00 O ATOM 1266 CB LYS A 88 72.198 -27.268 -54.208 1.00 0.00 C ATOM 1267 CG LYS A 88 71.035 -27.910 -54.943 1.00 0.00 C ATOM 1268 CD LYS A 88 69.872 -28.194 -54.007 1.00 0.00 C ATOM 1269 CE LYS A 88 69.045 -29.376 -54.487 1.00 0.00 C ATOM 1270 NZ LYS A 88 68.055 -29.813 -53.464 1.00 0.00 N ATOM 0 H LYS A 88 74.037 -26.917 -55.845 1.00 0.00 H new ATOM 0 HA LYS A 88 71.689 -25.410 -55.163 1.00 0.00 H new ATOM 0 HB2 LYS A 88 73.065 -27.925 -54.273 1.00 0.00 H new ATOM 0 HB3 LYS A 88 71.945 -27.179 -53.152 1.00 0.00 H new ATOM 0 HG2 LYS A 88 70.704 -27.252 -55.747 1.00 0.00 H new ATOM 0 HG3 LYS A 88 71.365 -28.839 -55.407 1.00 0.00 H new ATOM 0 HD2 LYS A 88 70.251 -28.397 -53.005 1.00 0.00 H new ATOM 0 HD3 LYS A 88 69.238 -27.310 -53.935 1.00 0.00 H new ATOM 0 HE2 LYS A 88 68.523 -29.105 -55.405 1.00 0.00 H new ATOM 0 HE3 LYS A 88 69.707 -30.207 -54.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 67.511 -30.621 -53.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 68.554 -30.096 -52.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 67.407 -29.028 -53.250 1.00 0.00 H new ATOM 1284 N LEU A 89 74.405 -25.131 -53.345 1.00 0.00 N ATOM 1285 CA LEU A 89 75.039 -24.352 -52.287 1.00 0.00 C ATOM 1286 C LEU A 89 74.963 -22.859 -52.591 1.00 0.00 C ATOM 1287 O LEU A 89 74.507 -22.069 -51.766 1.00 0.00 O ATOM 1288 CB LEU A 89 76.498 -24.776 -52.118 1.00 0.00 C ATOM 1289 CG LEU A 89 76.889 -25.300 -50.736 1.00 0.00 C ATOM 1290 CD1 LEU A 89 76.395 -24.358 -49.649 1.00 0.00 C ATOM 1291 CD2 LEU A 89 76.336 -26.702 -50.521 1.00 0.00 C ATOM 0 H LEU A 89 75.037 -25.757 -53.843 1.00 0.00 H new ATOM 0 HA LEU A 89 74.502 -24.543 -51.358 1.00 0.00 H new ATOM 0 HB2 LEU A 89 76.718 -25.550 -52.853 1.00 0.00 H new ATOM 0 HB3 LEU A 89 77.133 -23.922 -52.354 1.00 0.00 H new ATOM 0 HG LEU A 89 77.977 -25.347 -50.681 1.00 0.00 H new ATOM 0 HD11 LEU A 89 76.682 -24.747 -48.672 1.00 0.00 H new ATOM 0 HD12 LEU A 89 76.839 -23.373 -49.792 1.00 0.00 H new ATOM 0 HD13 LEU A 89 75.309 -24.278 -49.703 1.00 0.00 H new ATOM 0 HD21 LEU A 89 76.624 -27.059 -49.532 1.00 0.00 H new ATOM 0 HD22 LEU A 89 75.249 -26.680 -50.596 1.00 0.00 H new ATOM 0 HD23 LEU A 89 76.739 -27.372 -51.280 1.00 0.00 H new ATOM 1303 N ASN A 90 75.413 -22.479 -53.783 1.00 0.00 N ATOM 1304 CA ASN A 90 75.395 -21.081 -54.198 1.00 0.00 C ATOM 1305 C ASN A 90 73.996 -20.489 -54.054 1.00 0.00 C ATOM 1306 O ASN A 90 73.839 -19.294 -53.802 1.00 0.00 O ATOM 1307 CB ASN A 90 75.870 -20.951 -55.646 1.00 0.00 C ATOM 1308 CG ASN A 90 76.782 -19.757 -55.850 1.00 0.00 C ATOM 1309 OD1 ASN A 90 76.444 -18.819 -56.573 1.00 0.00 O ATOM 1310 ND2 ASN A 90 77.946 -19.786 -55.211 1.00 0.00 N ATOM 0 H ASN A 90 75.795 -23.120 -54.478 1.00 0.00 H new ATOM 0 HA ASN A 90 76.073 -20.526 -53.550 1.00 0.00 H new ATOM 0 HB2 ASN A 90 76.396 -21.860 -55.936 1.00 0.00 H new ATOM 0 HB3 ASN A 90 75.005 -20.860 -56.303 1.00 0.00 H new ATOM 0 HD21 ASN A 90 78.601 -19.010 -55.309 1.00 0.00 H new ATOM 0 HD22 ASN A 90 78.185 -20.584 -54.622 1.00 0.00 H new ATOM 1317 N ASP A 91 72.983 -21.333 -54.215 1.00 0.00 N ATOM 1318 CA ASP A 91 71.597 -20.895 -54.101 1.00 0.00 C ATOM 1319 C ASP A 91 71.269 -20.495 -52.666 1.00 0.00 C ATOM 1320 O ASP A 91 70.619 -19.478 -52.428 1.00 0.00 O ATOM 1321 CB ASP A 91 70.650 -22.003 -54.565 1.00 0.00 C ATOM 1322 CG ASP A 91 69.916 -21.641 -55.841 1.00 0.00 C ATOM 1323 OD1 ASP A 91 69.085 -20.709 -55.804 1.00 0.00 O ATOM 1324 OD2 ASP A 91 70.173 -22.288 -56.877 1.00 0.00 O ATOM 0 H ASP A 91 73.096 -22.325 -54.425 1.00 0.00 H new ATOM 0 HA ASP A 91 71.464 -20.023 -54.741 1.00 0.00 H new ATOM 0 HB2 ASP A 91 71.218 -22.920 -54.724 1.00 0.00 H new ATOM 0 HB3 ASP A 91 69.925 -22.210 -53.778 1.00 0.00 H new ATOM 1329 N ALA A 92 71.722 -21.304 -51.714 1.00 0.00 N ATOM 1330 CA ALA A 92 71.478 -21.035 -50.303 1.00 0.00 C ATOM 1331 C ALA A 92 72.267 -19.817 -49.832 1.00 0.00 C ATOM 1332 O ALA A 92 71.806 -19.059 -48.978 1.00 0.00 O ATOM 1333 CB ALA A 92 71.834 -22.253 -49.463 1.00 0.00 C ATOM 0 H ALA A 92 72.260 -22.151 -51.895 1.00 0.00 H new ATOM 0 HA ALA A 92 70.417 -20.819 -50.179 1.00 0.00 H new ATOM 0 HB1 ALA A 92 71.647 -22.037 -48.411 1.00 0.00 H new ATOM 0 HB2 ALA A 92 71.223 -23.101 -49.774 1.00 0.00 H new ATOM 0 HB3 ALA A 92 72.888 -22.495 -49.601 1.00 0.00 H new ATOM 1339 N VAL A 93 73.458 -19.637 -50.393 1.00 0.00 N ATOM 1340 CA VAL A 93 74.311 -18.511 -50.030 1.00 0.00 C ATOM 1341 C VAL A 93 73.661 -17.185 -50.409 1.00 0.00 C ATOM 1342 O VAL A 93 73.519 -16.292 -49.575 1.00 0.00 O ATOM 1343 CB VAL A 93 75.689 -18.608 -50.711 1.00 0.00 C ATOM 1344 CG1 VAL A 93 76.657 -17.605 -50.104 1.00 0.00 C ATOM 1345 CG2 VAL A 93 76.237 -20.023 -50.603 1.00 0.00 C ATOM 0 H VAL A 93 73.854 -20.256 -51.100 1.00 0.00 H new ATOM 0 HA VAL A 93 74.445 -18.551 -48.949 1.00 0.00 H new ATOM 0 HB VAL A 93 75.571 -18.368 -51.768 1.00 0.00 H new ATOM 0 HG11 VAL A 93 77.625 -17.689 -50.598 1.00 0.00 H new ATOM 0 HG12 VAL A 93 76.267 -16.596 -50.238 1.00 0.00 H new ATOM 0 HG13 VAL A 93 76.774 -17.810 -49.040 1.00 0.00 H new ATOM 0 HG21 VAL A 93 77.211 -20.074 -51.089 1.00 0.00 H new ATOM 0 HG22 VAL A 93 76.341 -20.294 -49.552 1.00 0.00 H new ATOM 0 HG23 VAL A 93 75.552 -20.717 -51.090 1.00 0.00 H new ATOM 1355 N GLU A 94 73.269 -17.065 -51.674 1.00 0.00 N ATOM 1356 CA GLU A 94 72.634 -15.846 -52.163 1.00 0.00 C ATOM 1357 C GLU A 94 71.442 -15.466 -51.291 1.00 0.00 C ATOM 1358 O GLU A 94 71.091 -14.291 -51.178 1.00 0.00 O ATOM 1359 CB GLU A 94 72.182 -16.028 -53.614 1.00 0.00 C ATOM 1360 CG GLU A 94 71.499 -14.802 -54.196 1.00 0.00 C ATOM 1361 CD GLU A 94 69.988 -14.933 -54.222 1.00 0.00 C ATOM 1362 OE1 GLU A 94 69.476 -15.743 -55.022 1.00 0.00 O ATOM 1363 OE2 GLU A 94 69.319 -14.224 -53.441 1.00 0.00 O ATOM 0 H GLU A 94 73.380 -17.795 -52.377 1.00 0.00 H new ATOM 0 HA GLU A 94 73.367 -15.040 -52.116 1.00 0.00 H new ATOM 0 HB2 GLU A 94 73.048 -16.277 -54.227 1.00 0.00 H new ATOM 0 HB3 GLU A 94 71.498 -16.875 -53.669 1.00 0.00 H new ATOM 0 HG2 GLU A 94 71.774 -13.925 -53.610 1.00 0.00 H new ATOM 0 HG3 GLU A 94 71.863 -14.635 -55.210 1.00 0.00 H new ATOM 1370 N TYR A 95 70.823 -16.467 -50.676 1.00 0.00 N ATOM 1371 CA TYR A 95 69.668 -16.239 -49.816 1.00 0.00 C ATOM 1372 C TYR A 95 70.097 -15.673 -48.466 1.00 0.00 C ATOM 1373 O TYR A 95 69.668 -14.589 -48.069 1.00 0.00 O ATOM 1374 CB TYR A 95 68.892 -17.541 -49.612 1.00 0.00 C ATOM 1375 CG TYR A 95 67.405 -17.338 -49.424 1.00 0.00 C ATOM 1376 CD1 TYR A 95 66.545 -17.311 -50.515 1.00 0.00 C ATOM 1377 CD2 TYR A 95 66.862 -17.173 -48.156 1.00 0.00 C ATOM 1378 CE1 TYR A 95 65.186 -17.124 -50.348 1.00 0.00 C ATOM 1379 CE2 TYR A 95 65.504 -16.988 -47.980 1.00 0.00 C ATOM 1380 CZ TYR A 95 64.671 -16.963 -49.079 1.00 0.00 C ATOM 1381 OH TYR A 95 63.318 -16.779 -48.908 1.00 0.00 O ATOM 0 H TYR A 95 71.102 -17.445 -50.757 1.00 0.00 H new ATOM 0 HA TYR A 95 69.021 -15.511 -50.306 1.00 0.00 H new ATOM 0 HB2 TYR A 95 69.055 -18.190 -50.472 1.00 0.00 H new ATOM 0 HB3 TYR A 95 69.292 -18.060 -48.741 1.00 0.00 H new ATOM 0 HD1 TYR A 95 66.945 -17.438 -51.510 1.00 0.00 H new ATOM 0 HD2 TYR A 95 67.512 -17.190 -47.294 1.00 0.00 H new ATOM 0 HE1 TYR A 95 64.531 -17.104 -51.206 1.00 0.00 H new ATOM 0 HE2 TYR A 95 65.097 -16.864 -46.987 1.00 0.00 H new ATOM 0 HH TYR A 95 63.119 -16.683 -47.953 1.00 0.00 H new ATOM 1391 N VAL A 96 70.949 -16.414 -47.764 1.00 0.00 N ATOM 1392 CA VAL A 96 71.439 -15.987 -46.460 1.00 0.00 C ATOM 1393 C VAL A 96 72.224 -14.684 -46.567 1.00 0.00 C ATOM 1394 O VAL A 96 71.890 -13.691 -45.921 1.00 0.00 O ATOM 1395 CB VAL A 96 72.336 -17.062 -45.817 1.00 0.00 C ATOM 1396 CG1 VAL A 96 72.622 -16.720 -44.363 1.00 0.00 C ATOM 1397 CG2 VAL A 96 71.688 -18.434 -45.933 1.00 0.00 C ATOM 0 H VAL A 96 71.314 -17.313 -48.078 1.00 0.00 H new ATOM 0 HA VAL A 96 70.564 -15.830 -45.830 1.00 0.00 H new ATOM 0 HB VAL A 96 73.285 -17.086 -46.352 1.00 0.00 H new ATOM 0 HG11 VAL A 96 73.257 -17.491 -43.926 1.00 0.00 H new ATOM 0 HG12 VAL A 96 73.130 -15.757 -44.309 1.00 0.00 H new ATOM 0 HG13 VAL A 96 71.684 -16.666 -43.811 1.00 0.00 H new ATOM 0 HG21 VAL A 96 72.335 -19.182 -45.474 1.00 0.00 H new ATOM 0 HG22 VAL A 96 70.724 -18.426 -45.424 1.00 0.00 H new ATOM 0 HG23 VAL A 96 71.540 -18.679 -46.985 1.00 0.00 H new ATOM 1407 N SER A 97 73.269 -14.696 -47.388 1.00 0.00 N ATOM 1408 CA SER A 97 74.105 -13.516 -47.579 1.00 0.00 C ATOM 1409 C SER A 97 73.288 -12.356 -48.140 1.00 0.00 C ATOM 1410 O SER A 97 73.596 -11.190 -47.897 1.00 0.00 O ATOM 1411 CB SER A 97 75.269 -13.835 -48.518 1.00 0.00 C ATOM 1412 OG SER A 97 76.058 -12.684 -48.763 1.00 0.00 O ATOM 0 H SER A 97 73.557 -15.510 -47.932 1.00 0.00 H new ATOM 0 HA SER A 97 74.502 -13.222 -46.607 1.00 0.00 H new ATOM 0 HB2 SER A 97 75.889 -14.618 -48.081 1.00 0.00 H new ATOM 0 HB3 SER A 97 74.884 -14.223 -49.461 1.00 0.00 H new ATOM 0 HG SER A 97 76.796 -12.915 -49.365 1.00 0.00 H new ATOM 1418 N GLY A 98 72.242 -12.686 -48.892 1.00 0.00 N ATOM 1419 CA GLY A 98 71.396 -11.662 -49.476 1.00 0.00 C ATOM 1420 C GLY A 98 70.534 -10.964 -48.444 1.00 0.00 C ATOM 1421 O GLY A 98 70.128 -9.817 -48.637 1.00 0.00 O ATOM 0 H GLY A 98 71.966 -13.644 -49.107 1.00 0.00 H new ATOM 0 HA2 GLY A 98 72.020 -10.925 -49.982 1.00 0.00 H new ATOM 0 HA3 GLY A 98 70.756 -12.113 -50.234 1.00 0.00 H new ATOM 1425 N ARG A 99 70.251 -11.656 -47.345 1.00 0.00 N ATOM 1426 CA ARG A 99 69.429 -11.095 -46.279 1.00 0.00 C ATOM 1427 C ARG A 99 70.252 -10.173 -45.385 1.00 0.00 C ATOM 1428 O ARG A 99 69.711 -9.486 -44.518 1.00 0.00 O ATOM 1429 CB ARG A 99 68.809 -12.215 -45.442 1.00 0.00 C ATOM 1430 CG ARG A 99 67.420 -11.888 -44.918 1.00 0.00 C ATOM 1431 CD ARG A 99 67.250 -12.332 -43.474 1.00 0.00 C ATOM 1432 NE ARG A 99 66.823 -13.726 -43.377 1.00 0.00 N ATOM 1433 CZ ARG A 99 66.882 -14.436 -42.256 1.00 0.00 C ATOM 1434 NH1 ARG A 99 67.346 -13.886 -41.143 1.00 0.00 N ATOM 1435 NH2 ARG A 99 66.475 -15.699 -42.247 1.00 0.00 N ATOM 0 H ARG A 99 70.579 -12.606 -47.169 1.00 0.00 H new ATOM 0 HA ARG A 99 68.632 -10.510 -46.738 1.00 0.00 H new ATOM 0 HB2 ARG A 99 68.756 -13.121 -46.046 1.00 0.00 H new ATOM 0 HB3 ARG A 99 69.464 -12.432 -44.598 1.00 0.00 H new ATOM 0 HG2 ARG A 99 67.245 -10.815 -44.993 1.00 0.00 H new ATOM 0 HG3 ARG A 99 66.671 -12.377 -45.541 1.00 0.00 H new ATOM 0 HD2 ARG A 99 68.193 -12.204 -42.942 1.00 0.00 H new ATOM 0 HD3 ARG A 99 66.517 -11.693 -42.982 1.00 0.00 H new ATOM 0 HE ARG A 99 66.460 -14.179 -44.216 1.00 0.00 H new ATOM 0 HH11 ARG A 99 67.659 -12.915 -41.146 1.00 0.00 H new ATOM 0 HH12 ARG A 99 67.390 -14.434 -40.284 1.00 0.00 H new ATOM 0 HH21 ARG A 99 66.116 -16.125 -43.101 1.00 0.00 H new ATOM 0 HH22 ARG A 99 66.521 -16.243 -41.386 1.00 0.00 H new ATOM 1449 N VAL A 100 71.564 -10.163 -45.602 1.00 0.00 N ATOM 1450 CA VAL A 100 72.462 -9.325 -44.816 1.00 0.00 C ATOM 1451 C VAL A 100 71.995 -7.874 -44.811 1.00 0.00 C ATOM 1452 O VAL A 100 72.253 -7.131 -43.863 1.00 0.00 O ATOM 1453 CB VAL A 100 73.903 -9.388 -45.356 1.00 0.00 C ATOM 1454 CG1 VAL A 100 74.021 -8.605 -46.655 1.00 0.00 C ATOM 1455 CG2 VAL A 100 74.884 -8.864 -44.318 1.00 0.00 C ATOM 0 H VAL A 100 72.028 -10.726 -46.315 1.00 0.00 H new ATOM 0 HA VAL A 100 72.447 -9.712 -43.797 1.00 0.00 H new ATOM 0 HB VAL A 100 74.150 -10.429 -45.563 1.00 0.00 H new ATOM 0 HG11 VAL A 100 75.046 -8.661 -47.022 1.00 0.00 H new ATOM 0 HG12 VAL A 100 73.346 -9.029 -47.398 1.00 0.00 H new ATOM 0 HG13 VAL A 100 73.756 -7.563 -46.477 1.00 0.00 H new ATOM 0 HG21 VAL A 100 75.897 -8.916 -44.716 1.00 0.00 H new ATOM 0 HG22 VAL A 100 74.641 -7.829 -44.078 1.00 0.00 H new ATOM 0 HG23 VAL A 100 74.817 -9.471 -43.415 1.00 0.00 H new