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= -0.338 X(o=-0.34,f=-0.0074) 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+ -128:sc= 0.0533 (180deg=-0.0415) 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 77.685 -41.689 -59.903 1.00 0.00 N ATOM 1102 CA GLN A 77 76.560 -41.174 -59.131 1.00 0.00 C ATOM 1103 C GLN A 77 76.957 -39.917 -58.363 1.00 0.00 C ATOM 1104 O GLN A 77 76.151 -39.003 -58.191 1.00 0.00 O ATOM 1105 CB GLN A 77 76.050 -42.240 -58.160 1.00 0.00 C ATOM 1106 CG GLN A 77 75.811 -43.592 -58.812 1.00 0.00 C ATOM 1107 CD GLN A 77 75.127 -44.575 -57.882 1.00 0.00 C ATOM 1108 OE1 GLN A 77 75.582 -45.706 -57.712 1.00 0.00 O ATOM 1109 NE2 GLN A 77 74.026 -44.148 -57.274 1.00 0.00 N ATOM 0 HA GLN A 77 75.762 -40.915 -59.827 1.00 0.00 H new ATOM 0 HB2 GLN A 77 76.771 -42.358 -57.352 1.00 0.00 H new ATOM 0 HB3 GLN A 77 75.120 -41.894 -57.709 1.00 0.00 H new ATOM 0 HG2 GLN A 77 75.201 -43.458 -59.705 1.00 0.00 H new ATOM 0 HG3 GLN A 77 76.765 -44.008 -59.137 1.00 0.00 H new ATOM 0 HE21 GLN A 77 73.684 -43.202 -57.444 1.00 0.00 H new ATOM 0 HE22 GLN A 77 73.523 -44.766 -56.637 1.00 0.00 H new ATOM 1118 N ALA A 78 78.203 -39.880 -57.903 1.00 0.00 N ATOM 1119 CA ALA A 78 78.707 -38.735 -57.154 1.00 0.00 C ATOM 1120 C ALA A 78 78.948 -37.542 -58.073 1.00 0.00 C ATOM 1121 O ALA A 78 78.605 -36.408 -57.737 1.00 0.00 O ATOM 1122 CB ALA A 78 79.987 -39.106 -56.420 1.00 0.00 C ATOM 0 H ALA A 78 78.882 -40.629 -58.036 1.00 0.00 H new ATOM 0 HA ALA A 78 77.952 -38.450 -56.422 1.00 0.00 H new ATOM 0 HB1 ALA A 78 80.352 -38.242 -55.865 1.00 0.00 H new ATOM 0 HB2 ALA A 78 79.785 -39.923 -55.727 1.00 0.00 H new ATOM 0 HB3 ALA A 78 80.742 -39.419 -57.141 1.00 0.00 H new ATOM 1128 N ARG A 79 79.542 -37.804 -59.232 1.00 0.00 N ATOM 1129 CA ARG A 79 79.831 -36.751 -60.198 1.00 0.00 C ATOM 1130 C ARG A 79 78.547 -36.070 -60.660 1.00 0.00 C ATOM 1131 O ARG A 79 78.537 -34.874 -60.953 1.00 0.00 O ATOM 1132 CB ARG A 79 80.579 -37.326 -61.403 1.00 0.00 C ATOM 1133 CG ARG A 79 81.936 -36.685 -61.640 1.00 0.00 C ATOM 1134 CD ARG A 79 81.798 -35.267 -62.172 1.00 0.00 C ATOM 1135 NE ARG A 79 82.246 -34.272 -61.202 1.00 0.00 N ATOM 1136 CZ ARG A 79 82.020 -32.969 -61.328 1.00 0.00 C ATOM 1137 NH1 ARG A 79 81.354 -32.507 -62.377 1.00 0.00 N ATOM 1138 NH2 ARG A 79 82.460 -32.125 -60.403 1.00 0.00 N ATOM 0 H ARG A 79 79.833 -38.737 -59.525 1.00 0.00 H new ATOM 0 HA ARG A 79 80.461 -36.007 -59.710 1.00 0.00 H new ATOM 0 HB2 ARG A 79 80.713 -38.398 -61.259 1.00 0.00 H new ATOM 0 HB3 ARG A 79 79.966 -37.199 -62.295 1.00 0.00 H new ATOM 0 HG2 ARG A 79 82.501 -36.672 -60.708 1.00 0.00 H new ATOM 0 HG3 ARG A 79 82.505 -37.287 -62.349 1.00 0.00 H new ATOM 0 HD2 ARG A 79 82.378 -35.166 -63.089 1.00 0.00 H new ATOM 0 HD3 ARG A 79 80.756 -35.077 -62.431 1.00 0.00 H new ATOM 0 HE ARG A 79 82.761 -34.595 -60.383 1.00 0.00 H new ATOM 0 HH11 ARG A 79 81.014 -33.152 -63.090 1.00 0.00 H new ATOM 0 HH12 ARG A 79 81.182 -31.506 -62.471 1.00 0.00 H new ATOM 0 HH21 ARG A 79 82.972 -32.477 -59.594 1.00 0.00 H new ATOM 0 HH22 ARG A 79 82.286 -31.125 -60.501 1.00 0.00 H new ATOM 1152 N ASP A 80 77.466 -36.839 -60.725 1.00 0.00 N ATOM 1153 CA ASP A 80 76.175 -36.310 -61.151 1.00 0.00 C ATOM 1154 C ASP A 80 75.614 -35.344 -60.112 1.00 0.00 C ATOM 1155 O ASP A 80 75.214 -34.227 -60.440 1.00 0.00 O ATOM 1156 CB ASP A 80 75.186 -37.451 -61.392 1.00 0.00 C ATOM 1157 CG ASP A 80 74.270 -37.185 -62.570 1.00 0.00 C ATOM 1158 OD1 ASP A 80 73.502 -36.201 -62.514 1.00 0.00 O ATOM 1159 OD2 ASP A 80 74.321 -37.959 -63.548 1.00 0.00 O ATOM 0 H ASP A 80 77.458 -37.831 -60.488 1.00 0.00 H new ATOM 0 HA ASP A 80 76.323 -35.766 -62.084 1.00 0.00 H new ATOM 0 HB2 ASP A 80 75.737 -38.375 -61.566 1.00 0.00 H new ATOM 0 HB3 ASP A 80 74.585 -37.602 -60.495 1.00 0.00 H new ATOM 1164 N TYR A 81 75.585 -35.784 -58.858 1.00 0.00 N ATOM 1165 CA TYR A 81 75.069 -34.960 -57.771 1.00 0.00 C ATOM 1166 C TYR A 81 76.010 -33.797 -57.475 1.00 0.00 C ATOM 1167 O TYR A 81 75.587 -32.750 -56.986 1.00 0.00 O ATOM 1168 CB TYR A 81 74.872 -35.806 -56.512 1.00 0.00 C ATOM 1169 CG TYR A 81 73.695 -35.371 -55.669 1.00 0.00 C ATOM 1170 CD1 TYR A 81 72.392 -35.646 -56.066 1.00 0.00 C ATOM 1171 CD2 TYR A 81 73.885 -34.687 -54.474 1.00 0.00 C ATOM 1172 CE1 TYR A 81 71.313 -35.250 -55.299 1.00 0.00 C ATOM 1173 CE2 TYR A 81 72.813 -34.289 -53.700 1.00 0.00 C ATOM 1174 CZ TYR A 81 71.529 -34.572 -54.117 1.00 0.00 C ATOM 1175 OH TYR A 81 70.457 -34.178 -53.350 1.00 0.00 O ATOM 0 H TYR A 81 75.913 -36.706 -58.570 1.00 0.00 H new ATOM 0 HA TYR A 81 74.106 -34.554 -58.082 1.00 0.00 H new ATOM 0 HB2 TYR A 81 74.735 -36.848 -56.802 1.00 0.00 H new ATOM 0 HB3 TYR A 81 75.778 -35.760 -55.908 1.00 0.00 H new ATOM 0 HD1 TYR A 81 72.220 -36.178 -56.990 1.00 0.00 H new ATOM 0 HD2 TYR A 81 74.889 -34.463 -54.145 1.00 0.00 H new ATOM 0 HE1 TYR A 81 70.306 -35.470 -55.623 1.00 0.00 H new ATOM 0 HE2 TYR A 81 72.979 -33.759 -52.774 1.00 0.00 H new ATOM 0 HH TYR A 81 70.780 -33.714 -52.550 1.00 0.00 H new ATOM 1185 N MET A 82 77.291 -33.989 -57.775 1.00 0.00 N ATOM 1186 CA MET A 82 78.293 -32.956 -57.543 1.00 0.00 C ATOM 1187 C MET A 82 77.925 -31.668 -58.273 1.00 0.00 C ATOM 1188 O MET A 82 77.722 -30.627 -57.650 1.00 0.00 O ATOM 1189 CB MET A 82 79.671 -33.439 -58.001 1.00 0.00 C ATOM 1190 CG MET A 82 80.509 -34.033 -56.881 1.00 0.00 C ATOM 1191 SD MET A 82 82.022 -33.100 -56.576 1.00 0.00 S ATOM 1192 CE MET A 82 83.080 -34.379 -55.905 1.00 0.00 C ATOM 0 H MET A 82 77.659 -34.850 -58.179 1.00 0.00 H new ATOM 0 HA MET A 82 78.325 -32.750 -56.473 1.00 0.00 H new ATOM 0 HB2 MET A 82 79.543 -34.186 -58.784 1.00 0.00 H new ATOM 0 HB3 MET A 82 80.212 -32.603 -58.444 1.00 0.00 H new ATOM 0 HG2 MET A 82 79.916 -34.065 -55.967 1.00 0.00 H new ATOM 0 HG3 MET A 82 80.766 -35.062 -57.131 1.00 0.00 H new ATOM 0 HE1 MET A 82 84.056 -33.956 -55.666 1.00 0.00 H new ATOM 0 HE2 MET A 82 82.629 -34.786 -55.000 1.00 0.00 H new ATOM 0 HE3 MET A 82 83.200 -35.175 -56.640 1.00 0.00 H new ATOM 1202 N GLY A 83 77.842 -31.746 -59.598 1.00 0.00 N ATOM 1203 CA GLY A 83 77.499 -30.579 -60.390 1.00 0.00 C ATOM 1204 C GLY A 83 76.230 -29.904 -59.908 1.00 0.00 C ATOM 1205 O GLY A 83 76.070 -28.693 -60.054 1.00 0.00 O ATOM 0 H GLY A 83 78.006 -32.596 -60.137 1.00 0.00 H new ATOM 0 HA2 GLY A 83 78.322 -29.865 -60.355 1.00 0.00 H new ATOM 0 HA3 GLY A 83 77.377 -30.874 -61.432 1.00 0.00 H new ATOM 1209 N ALA A 84 75.325 -30.690 -59.335 1.00 0.00 N ATOM 1210 CA ALA A 84 74.064 -30.161 -58.830 1.00 0.00 C ATOM 1211 C ALA A 84 74.243 -29.538 -57.450 1.00 0.00 C ATOM 1212 O ALA A 84 73.520 -28.615 -57.077 1.00 0.00 O ATOM 1213 CB ALA A 84 73.012 -31.259 -58.784 1.00 0.00 C ATOM 0 H ALA A 84 75.441 -31.695 -59.209 1.00 0.00 H new ATOM 0 HA ALA A 84 73.728 -29.379 -59.511 1.00 0.00 H new ATOM 0 HB1 ALA A 84 72.075 -30.850 -58.405 1.00 0.00 H new ATOM 0 HB2 ALA A 84 72.855 -31.655 -59.787 1.00 0.00 H new ATOM 0 HB3 ALA A 84 73.350 -32.060 -58.127 1.00 0.00 H new ATOM 1219 N ALA A 85 75.210 -30.049 -56.696 1.00 0.00 N ATOM 1220 CA ALA A 85 75.485 -29.542 -55.358 1.00 0.00 C ATOM 1221 C ALA A 85 75.981 -28.101 -55.408 1.00 0.00 C ATOM 1222 O ALA A 85 75.804 -27.339 -54.457 1.00 0.00 O ATOM 1223 CB ALA A 85 76.503 -30.428 -54.656 1.00 0.00 C ATOM 0 H ALA A 85 75.817 -30.815 -56.990 1.00 0.00 H new ATOM 0 HA ALA A 85 74.554 -29.559 -54.792 1.00 0.00 H new ATOM 0 HB1 ALA A 85 76.699 -30.037 -53.658 1.00 0.00 H new ATOM 0 HB2 ALA A 85 76.111 -31.442 -54.578 1.00 0.00 H new ATOM 0 HB3 ALA A 85 77.430 -30.441 -55.229 1.00 0.00 H new ATOM 1229 N LYS A 86 76.603 -27.732 -56.522 1.00 0.00 N ATOM 1230 CA LYS A 86 77.124 -26.382 -56.698 1.00 0.00 C ATOM 1231 C LYS A 86 75.989 -25.377 -56.863 1.00 0.00 C ATOM 1232 O LYS A 86 75.818 -24.479 -56.039 1.00 0.00 O ATOM 1233 CB LYS A 86 78.051 -26.325 -57.915 1.00 0.00 C ATOM 1234 CG LYS A 86 79.028 -27.486 -57.990 1.00 0.00 C ATOM 1235 CD LYS A 86 79.914 -27.550 -56.757 1.00 0.00 C ATOM 1236 CE LYS A 86 81.181 -28.347 -57.023 1.00 0.00 C ATOM 1237 NZ LYS A 86 80.881 -29.747 -57.432 1.00 0.00 N ATOM 0 H LYS A 86 76.759 -28.350 -57.318 1.00 0.00 H new ATOM 0 HA LYS A 86 77.691 -26.120 -55.805 1.00 0.00 H new ATOM 0 HB2 LYS A 86 77.446 -26.311 -58.822 1.00 0.00 H new ATOM 0 HB3 LYS A 86 78.611 -25.390 -57.891 1.00 0.00 H new ATOM 0 HG2 LYS A 86 78.477 -28.421 -58.092 1.00 0.00 H new ATOM 0 HG3 LYS A 86 79.649 -27.383 -58.880 1.00 0.00 H new ATOM 0 HD2 LYS A 86 80.177 -26.540 -56.444 1.00 0.00 H new ATOM 0 HD3 LYS A 86 79.362 -28.005 -55.934 1.00 0.00 H new ATOM 0 HE2 LYS A 86 81.761 -27.857 -57.805 1.00 0.00 H new ATOM 0 HE3 LYS A 86 81.800 -28.356 -56.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 81.419 -30.406 -56.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 79.863 -29.931 -57.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 81.151 -29.883 -58.427 1.00 0.00 H new ATOM 1251 N SER A 87 75.215 -25.536 -57.931 1.00 0.00 N ATOM 1252 CA SER A 87 74.097 -24.641 -58.205 1.00 0.00 C ATOM 1253 C SER A 87 73.155 -24.565 -57.007 1.00 0.00 C ATOM 1254 O SER A 87 72.610 -23.506 -56.696 1.00 0.00 O ATOM 1255 CB SER A 87 73.329 -25.112 -59.442 1.00 0.00 C ATOM 1256 OG SER A 87 72.299 -24.200 -59.781 1.00 0.00 O ATOM 0 H SER A 87 75.341 -26.276 -58.621 1.00 0.00 H new ATOM 0 HA SER A 87 74.499 -23.646 -58.393 1.00 0.00 H new ATOM 0 HB2 SER A 87 74.016 -25.218 -60.282 1.00 0.00 H new ATOM 0 HB3 SER A 87 72.900 -26.096 -59.255 1.00 0.00 H new ATOM 0 HG SER A 87 71.824 -24.523 -60.575 1.00 0.00 H new ATOM 1262 N LYS A 88 72.969 -25.698 -56.337 1.00 0.00 N ATOM 1263 CA LYS A 88 72.095 -25.763 -55.171 1.00 0.00 C ATOM 1264 C LYS A 88 72.722 -25.045 -53.980 1.00 0.00 C ATOM 1265 O LYS A 88 72.019 -24.479 -53.143 1.00 0.00 O ATOM 1266 CB LYS A 88 71.805 -27.220 -54.807 1.00 0.00 C ATOM 1267 CG LYS A 88 70.565 -27.780 -55.481 1.00 0.00 C ATOM 1268 CD LYS A 88 69.531 -28.231 -54.463 1.00 0.00 C ATOM 1269 CE LYS A 88 68.685 -29.377 -54.996 1.00 0.00 C ATOM 1270 NZ LYS A 88 67.330 -29.401 -54.379 1.00 0.00 N ATOM 0 H LYS A 88 73.412 -26.584 -56.582 1.00 0.00 H new ATOM 0 HA LYS A 88 71.159 -25.264 -55.421 1.00 0.00 H new ATOM 0 HB2 LYS A 88 72.665 -27.832 -55.080 1.00 0.00 H new ATOM 0 HB3 LYS A 88 71.688 -27.299 -53.726 1.00 0.00 H new ATOM 0 HG2 LYS A 88 70.130 -27.021 -56.131 1.00 0.00 H new ATOM 0 HG3 LYS A 88 70.843 -28.622 -56.115 1.00 0.00 H new ATOM 0 HD2 LYS A 88 70.033 -28.544 -53.547 1.00 0.00 H new ATOM 0 HD3 LYS A 88 68.886 -27.392 -54.202 1.00 0.00 H new ATOM 0 HE2 LYS A 88 68.590 -29.285 -56.078 1.00 0.00 H new ATOM 0 HE3 LYS A 88 69.190 -30.323 -54.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 66.785 -30.196 -54.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 67.419 -29.514 -53.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 66.838 -28.509 -54.588 1.00 0.00 H new ATOM 1284 N LEU A 89 74.049 -25.070 -53.912 1.00 0.00 N ATOM 1285 CA LEU A 89 74.771 -24.420 -52.824 1.00 0.00 C ATOM 1286 C LEU A 89 74.806 -22.908 -53.020 1.00 0.00 C ATOM 1287 O LEU A 89 74.489 -22.146 -52.108 1.00 0.00 O ATOM 1288 CB LEU A 89 76.197 -24.967 -52.734 1.00 0.00 C ATOM 1289 CG LEU A 89 77.063 -24.401 -51.608 1.00 0.00 C ATOM 1290 CD1 LEU A 89 77.679 -23.075 -52.024 1.00 0.00 C ATOM 1291 CD2 LEU A 89 76.243 -24.235 -50.336 1.00 0.00 C ATOM 0 H LEU A 89 74.646 -25.533 -54.597 1.00 0.00 H new ATOM 0 HA LEU A 89 74.246 -24.635 -51.893 1.00 0.00 H new ATOM 0 HB2 LEU A 89 76.143 -26.049 -52.615 1.00 0.00 H new ATOM 0 HB3 LEU A 89 76.699 -24.776 -53.683 1.00 0.00 H new ATOM 0 HG LEU A 89 77.870 -25.106 -51.407 1.00 0.00 H new ATOM 0 HD11 LEU A 89 78.292 -22.687 -51.210 1.00 0.00 H new ATOM 0 HD12 LEU A 89 78.300 -23.224 -52.907 1.00 0.00 H new ATOM 0 HD13 LEU A 89 76.887 -22.362 -52.253 1.00 0.00 H new ATOM 0 HD21 LEU A 89 76.876 -23.831 -49.545 1.00 0.00 H new ATOM 0 HD22 LEU A 89 75.415 -23.551 -50.523 1.00 0.00 H new ATOM 0 HD23 LEU A 89 75.850 -25.204 -50.027 1.00 0.00 H new ATOM 1303 N ASN A 90 75.192 -22.481 -54.219 1.00 0.00 N ATOM 1304 CA ASN A 90 75.266 -21.059 -54.536 1.00 0.00 C ATOM 1305 C ASN A 90 73.908 -20.389 -54.352 1.00 0.00 C ATOM 1306 O ASN A 90 73.827 -19.202 -54.038 1.00 0.00 O ATOM 1307 CB ASN A 90 75.755 -20.861 -55.972 1.00 0.00 C ATOM 1308 CG ASN A 90 76.768 -19.738 -56.087 1.00 0.00 C ATOM 1309 OD1 ASN A 90 76.438 -18.632 -56.516 1.00 0.00 O ATOM 1310 ND2 ASN A 90 78.008 -20.018 -55.705 1.00 0.00 N ATOM 0 H ASN A 90 75.458 -23.099 -54.986 1.00 0.00 H new ATOM 0 HA ASN A 90 75.975 -20.595 -53.850 1.00 0.00 H new ATOM 0 HB2 ASN A 90 76.201 -21.788 -56.332 1.00 0.00 H new ATOM 0 HB3 ASN A 90 74.903 -20.646 -56.617 1.00 0.00 H new ATOM 0 HD21 ASN A 90 78.733 -19.302 -55.761 1.00 0.00 H new ATOM 0 HD22 ASN A 90 78.236 -20.949 -55.356 1.00 0.00 H new ATOM 1317 N ASP A 91 72.843 -21.159 -54.550 1.00 0.00 N ATOM 1318 CA ASP A 91 71.488 -20.641 -54.405 1.00 0.00 C ATOM 1319 C ASP A 91 71.192 -20.292 -52.950 1.00 0.00 C ATOM 1320 O ASP A 91 70.630 -19.237 -52.656 1.00 0.00 O ATOM 1321 CB ASP A 91 70.471 -21.664 -54.914 1.00 0.00 C ATOM 1322 CG ASP A 91 69.737 -21.185 -56.151 1.00 0.00 C ATOM 1323 OD1 ASP A 91 70.411 -20.749 -57.108 1.00 0.00 O ATOM 1324 OD2 ASP A 91 68.490 -21.244 -56.162 1.00 0.00 O ATOM 0 H ASP A 91 72.892 -22.144 -54.811 1.00 0.00 H new ATOM 0 HA ASP A 91 71.407 -19.732 -55.001 1.00 0.00 H new ATOM 0 HB2 ASP A 91 70.983 -22.600 -55.138 1.00 0.00 H new ATOM 0 HB3 ASP A 91 69.749 -21.877 -54.126 1.00 0.00 H new ATOM 1329 N ALA A 92 71.574 -21.186 -52.043 1.00 0.00 N ATOM 1330 CA ALA A 92 71.350 -20.972 -50.619 1.00 0.00 C ATOM 1331 C ALA A 92 72.182 -19.802 -50.102 1.00 0.00 C ATOM 1332 O ALA A 92 71.732 -19.037 -49.249 1.00 0.00 O ATOM 1333 CB ALA A 92 71.674 -22.237 -49.838 1.00 0.00 C ATOM 0 H ALA A 92 72.040 -22.065 -52.270 1.00 0.00 H new ATOM 0 HA ALA A 92 70.298 -20.728 -50.475 1.00 0.00 H new ATOM 0 HB1 ALA A 92 71.502 -22.063 -48.776 1.00 0.00 H new ATOM 0 HB2 ALA A 92 71.034 -23.050 -50.181 1.00 0.00 H new ATOM 0 HB3 ALA A 92 72.718 -22.506 -49.997 1.00 0.00 H new ATOM 1339 N VAL A 93 73.397 -19.670 -50.624 1.00 0.00 N ATOM 1340 CA VAL A 93 74.291 -18.594 -50.215 1.00 0.00 C ATOM 1341 C VAL A 93 73.675 -17.229 -50.502 1.00 0.00 C ATOM 1342 O VAL A 93 73.574 -16.384 -49.613 1.00 0.00 O ATOM 1343 CB VAL A 93 75.651 -18.691 -50.932 1.00 0.00 C ATOM 1344 CG1 VAL A 93 76.653 -17.730 -50.311 1.00 0.00 C ATOM 1345 CG2 VAL A 93 76.174 -20.119 -50.891 1.00 0.00 C ATOM 0 H VAL A 93 73.785 -20.295 -51.331 1.00 0.00 H new ATOM 0 HA VAL A 93 74.446 -18.702 -49.141 1.00 0.00 H new ATOM 0 HB VAL A 93 75.512 -18.408 -51.976 1.00 0.00 H new ATOM 0 HG11 VAL A 93 77.607 -17.813 -50.831 1.00 0.00 H new ATOM 0 HG12 VAL A 93 76.280 -16.709 -50.398 1.00 0.00 H new ATOM 0 HG13 VAL A 93 76.791 -17.978 -49.258 1.00 0.00 H new ATOM 0 HG21 VAL A 93 77.135 -20.169 -51.402 1.00 0.00 H new ATOM 0 HG22 VAL A 93 76.297 -20.432 -49.854 1.00 0.00 H new ATOM 0 HG23 VAL A 93 75.464 -20.781 -51.387 1.00 0.00 H new ATOM 1355 N GLU A 94 73.264 -17.021 -51.749 1.00 0.00 N ATOM 1356 CA GLU A 94 72.658 -15.758 -52.152 1.00 0.00 C ATOM 1357 C GLU A 94 71.494 -15.395 -51.233 1.00 0.00 C ATOM 1358 O GLU A 94 71.182 -14.219 -51.044 1.00 0.00 O ATOM 1359 CB GLU A 94 72.172 -15.839 -53.601 1.00 0.00 C ATOM 1360 CG GLU A 94 72.054 -14.485 -54.280 1.00 0.00 C ATOM 1361 CD GLU A 94 72.252 -14.566 -55.781 1.00 0.00 C ATOM 1362 OE1 GLU A 94 71.865 -15.594 -56.375 1.00 0.00 O ATOM 1363 OE2 GLU A 94 72.795 -13.603 -56.361 1.00 0.00 O ATOM 0 H GLU A 94 73.340 -17.710 -52.497 1.00 0.00 H new ATOM 0 HA GLU A 94 73.417 -14.979 -52.074 1.00 0.00 H new ATOM 0 HB2 GLU A 94 72.860 -16.463 -54.172 1.00 0.00 H new ATOM 0 HB3 GLU A 94 71.200 -16.333 -53.622 1.00 0.00 H new ATOM 0 HG2 GLU A 94 71.072 -14.061 -54.069 1.00 0.00 H new ATOM 0 HG3 GLU A 94 72.792 -13.805 -53.856 1.00 0.00 H new ATOM 1370 N TYR A 95 70.857 -16.413 -50.667 1.00 0.00 N ATOM 1371 CA TYR A 95 69.726 -16.203 -49.771 1.00 0.00 C ATOM 1372 C TYR A 95 70.198 -15.731 -48.399 1.00 0.00 C ATOM 1373 O TYR A 95 69.810 -14.661 -47.929 1.00 0.00 O ATOM 1374 CB TYR A 95 68.915 -17.492 -49.628 1.00 0.00 C ATOM 1375 CG TYR A 95 67.483 -17.262 -49.198 1.00 0.00 C ATOM 1376 CD1 TYR A 95 66.661 -16.385 -49.894 1.00 0.00 C ATOM 1377 CD2 TYR A 95 66.953 -17.923 -48.097 1.00 0.00 C ATOM 1378 CE1 TYR A 95 65.353 -16.172 -49.505 1.00 0.00 C ATOM 1379 CE2 TYR A 95 65.646 -17.717 -47.701 1.00 0.00 C ATOM 1380 CZ TYR A 95 64.850 -16.840 -48.408 1.00 0.00 C ATOM 1381 OH TYR A 95 63.547 -16.632 -48.018 1.00 0.00 O ATOM 0 H TYR A 95 71.104 -17.392 -50.812 1.00 0.00 H new ATOM 0 HA TYR A 95 69.092 -15.429 -50.203 1.00 0.00 H new ATOM 0 HB2 TYR A 95 68.919 -18.021 -50.581 1.00 0.00 H new ATOM 0 HB3 TYR A 95 69.404 -18.140 -48.901 1.00 0.00 H new ATOM 0 HD1 TYR A 95 67.051 -15.861 -50.754 1.00 0.00 H new ATOM 0 HD2 TYR A 95 67.574 -18.610 -47.541 1.00 0.00 H new ATOM 0 HE1 TYR A 95 64.727 -15.486 -50.057 1.00 0.00 H new ATOM 0 HE2 TYR A 95 65.250 -18.239 -46.843 1.00 0.00 H new ATOM 0 HH TYR A 95 63.350 -17.179 -47.229 1.00 0.00 H new ATOM 1391 N VAL A 96 71.040 -16.538 -47.760 1.00 0.00 N ATOM 1392 CA VAL A 96 71.568 -16.204 -46.443 1.00 0.00 C ATOM 1393 C VAL A 96 72.388 -14.920 -46.489 1.00 0.00 C ATOM 1394 O VAL A 96 72.098 -13.959 -45.776 1.00 0.00 O ATOM 1395 CB VAL A 96 72.444 -17.341 -45.885 1.00 0.00 C ATOM 1396 CG1 VAL A 96 72.772 -17.093 -44.420 1.00 0.00 C ATOM 1397 CG2 VAL A 96 71.753 -18.684 -46.066 1.00 0.00 C ATOM 0 H VAL A 96 71.371 -17.428 -48.134 1.00 0.00 H new ATOM 0 HA VAL A 96 70.711 -16.060 -45.785 1.00 0.00 H new ATOM 0 HB VAL A 96 73.380 -17.362 -46.443 1.00 0.00 H new ATOM 0 HG11 VAL A 96 73.392 -17.907 -44.043 1.00 0.00 H new ATOM 0 HG12 VAL A 96 73.311 -16.151 -44.322 1.00 0.00 H new ATOM 0 HG13 VAL A 96 71.848 -17.043 -43.844 1.00 0.00 H new ATOM 0 HG21 VAL A 96 72.386 -19.476 -45.666 1.00 0.00 H new ATOM 0 HG22 VAL A 96 70.801 -18.678 -45.535 1.00 0.00 H new ATOM 0 HG23 VAL A 96 71.576 -18.862 -47.127 1.00 0.00 H new ATOM 1407 N SER A 97 73.415 -14.910 -47.333 1.00 0.00 N ATOM 1408 CA SER A 97 74.280 -13.745 -47.471 1.00 0.00 C ATOM 1409 C SER A 97 73.466 -12.501 -47.813 1.00 0.00 C ATOM 1410 O SER A 97 73.848 -11.382 -47.472 1.00 0.00 O ATOM 1411 CB SER A 97 75.335 -13.991 -48.551 1.00 0.00 C ATOM 1412 OG SER A 97 76.141 -12.842 -48.748 1.00 0.00 O ATOM 0 H SER A 97 73.668 -15.696 -47.932 1.00 0.00 H new ATOM 0 HA SER A 97 74.780 -13.580 -46.516 1.00 0.00 H new ATOM 0 HB2 SER A 97 75.963 -14.835 -48.265 1.00 0.00 H new ATOM 0 HB3 SER A 97 74.846 -14.261 -49.487 1.00 0.00 H new ATOM 0 HG SER A 97 76.808 -13.026 -49.442 1.00 0.00 H new ATOM 1418 N GLY A 98 72.341 -12.705 -48.490 1.00 0.00 N ATOM 1419 CA GLY A 98 71.489 -11.592 -48.868 1.00 0.00 C ATOM 1420 C GLY A 98 70.739 -11.009 -47.688 1.00 0.00 C ATOM 1421 O GLY A 98 70.362 -9.837 -47.700 1.00 0.00 O ATOM 0 H GLY A 98 72.004 -13.622 -48.784 1.00 0.00 H new ATOM 0 HA2 GLY A 98 72.097 -10.813 -49.329 1.00 0.00 H new ATOM 0 HA3 GLY A 98 70.774 -11.925 -49.620 1.00 0.00 H new ATOM 1425 N ARG A 99 70.518 -11.829 -46.665 1.00 0.00 N ATOM 1426 CA ARG A 99 69.805 -11.389 -45.473 1.00 0.00 C ATOM 1427 C ARG A 99 70.735 -10.629 -44.532 1.00 0.00 C ATOM 1428 O ARG A 99 70.293 -10.047 -43.541 1.00 0.00 O ATOM 1429 CB ARG A 99 69.195 -12.589 -44.745 1.00 0.00 C ATOM 1430 CG ARG A 99 67.866 -12.283 -44.074 1.00 0.00 C ATOM 1431 CD ARG A 99 67.167 -13.554 -43.618 1.00 0.00 C ATOM 1432 NE ARG A 99 67.660 -14.015 -42.323 1.00 0.00 N ATOM 1433 CZ ARG A 99 67.031 -14.913 -41.574 1.00 0.00 C ATOM 1434 NH1 ARG A 99 65.889 -15.445 -41.989 1.00 0.00 N ATOM 1435 NH2 ARG A 99 67.543 -15.282 -40.407 1.00 0.00 N ATOM 0 H ARG A 99 70.823 -12.802 -46.639 1.00 0.00 H new ATOM 0 HA ARG A 99 69.005 -10.718 -45.786 1.00 0.00 H new ATOM 0 HB2 ARG A 99 69.054 -13.402 -45.457 1.00 0.00 H new ATOM 0 HB3 ARG A 99 69.899 -12.943 -43.992 1.00 0.00 H new ATOM 0 HG2 ARG A 99 68.032 -11.630 -43.217 1.00 0.00 H new ATOM 0 HG3 ARG A 99 67.223 -11.742 -44.768 1.00 0.00 H new ATOM 0 HD2 ARG A 99 66.094 -13.375 -43.554 1.00 0.00 H new ATOM 0 HD3 ARG A 99 67.316 -14.337 -44.362 1.00 0.00 H new ATOM 0 HE ARG A 99 68.536 -13.626 -41.975 1.00 0.00 H new ATOM 0 HH11 ARG A 99 65.492 -15.164 -42.886 1.00 0.00 H new ATOM 0 HH12 ARG A 99 65.408 -16.135 -41.412 1.00 0.00 H new ATOM 0 HH21 ARG A 99 68.421 -14.876 -40.084 1.00 0.00 H new ATOM 0 HH22 ARG A 99 67.059 -15.972 -39.833 1.00 0.00 H new ATOM 1449 N VAL A 100 72.026 -10.639 -44.849 1.00 0.00 N ATOM 1450 CA VAL A 100 73.019 -9.951 -44.033 1.00 0.00 C ATOM 1451 C VAL A 100 72.625 -8.497 -43.797 1.00 0.00 C ATOM 1452 O VAL A 100 72.987 -7.901 -42.783 1.00 0.00 O ATOM 1453 CB VAL A 100 74.412 -9.994 -44.689 1.00 0.00 C ATOM 1454 CG1 VAL A 100 74.473 -9.044 -45.875 1.00 0.00 C ATOM 1455 CG2 VAL A 100 75.491 -9.658 -43.670 1.00 0.00 C ATOM 0 H VAL A 100 72.408 -11.116 -45.665 1.00 0.00 H new ATOM 0 HA VAL A 100 73.059 -10.473 -43.077 1.00 0.00 H new ATOM 0 HB VAL A 100 74.592 -11.005 -45.054 1.00 0.00 H new ATOM 0 HG11 VAL A 100 75.464 -9.088 -46.326 1.00 0.00 H new ATOM 0 HG12 VAL A 100 73.726 -9.335 -46.613 1.00 0.00 H new ATOM 0 HG13 VAL A 100 74.273 -8.027 -45.537 1.00 0.00 H new ATOM 0 HG21 VAL A 100 76.469 -9.693 -44.150 1.00 0.00 H new ATOM 0 HG22 VAL A 100 75.318 -8.658 -43.273 1.00 0.00 H new ATOM 0 HG23 VAL A 100 75.461 -10.382 -42.856 1.00 0.00 H new