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 X(o=0,f=-0.25) 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= -0.304 K(o=-0.3,f=-2!) 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 77.554 -41.804 -59.653 1.00 0.00 N ATOM 1102 CA GLN A 77 76.441 -41.245 -58.895 1.00 0.00 C ATOM 1103 C GLN A 77 76.857 -39.962 -58.183 1.00 0.00 C ATOM 1104 O GLN A 77 76.062 -39.032 -58.044 1.00 0.00 O ATOM 1105 CB GLN A 77 75.927 -42.264 -57.877 1.00 0.00 C ATOM 1106 CG GLN A 77 75.669 -43.640 -58.470 1.00 0.00 C ATOM 1107 CD GLN A 77 74.984 -44.576 -57.495 1.00 0.00 C ATOM 1108 OE1 GLN A 77 75.241 -44.536 -56.291 1.00 0.00 O ATOM 1109 NE2 GLN A 77 74.104 -45.427 -58.010 1.00 0.00 N ATOM 0 HA GLN A 77 75.641 -41.007 -59.595 1.00 0.00 H new ATOM 0 HB2 GLN A 77 76.653 -42.356 -57.069 1.00 0.00 H new ATOM 0 HB3 GLN A 77 75.004 -41.889 -57.435 1.00 0.00 H new ATOM 0 HG2 GLN A 77 75.052 -43.537 -59.363 1.00 0.00 H new ATOM 0 HG3 GLN A 77 76.616 -44.079 -58.785 1.00 0.00 H new ATOM 0 HE21 GLN A 77 73.921 -45.426 -59.013 1.00 0.00 H new ATOM 0 HE22 GLN A 77 73.611 -46.081 -57.402 1.00 0.00 H new ATOM 1118 N ALA A 78 78.106 -39.919 -57.733 1.00 0.00 N ATOM 1119 CA ALA A 78 78.628 -38.750 -57.036 1.00 0.00 C ATOM 1120 C ALA A 78 78.877 -37.599 -58.005 1.00 0.00 C ATOM 1121 O ALA A 78 78.565 -36.446 -57.707 1.00 0.00 O ATOM 1122 CB ALA A 78 79.909 -39.105 -56.295 1.00 0.00 C ATOM 0 H ALA A 78 78.776 -40.681 -57.839 1.00 0.00 H new ATOM 0 HA ALA A 78 77.881 -38.426 -56.312 1.00 0.00 H new ATOM 0 HB1 ALA A 78 80.287 -38.222 -55.779 1.00 0.00 H new ATOM 0 HB2 ALA A 78 79.703 -39.890 -55.567 1.00 0.00 H new ATOM 0 HB3 ALA A 78 80.656 -39.457 -57.007 1.00 0.00 H new ATOM 1128 N ARG A 79 79.440 -37.920 -59.165 1.00 0.00 N ATOM 1129 CA ARG A 79 79.732 -36.912 -60.177 1.00 0.00 C ATOM 1130 C ARG A 79 78.451 -36.241 -60.662 1.00 0.00 C ATOM 1131 O ARG A 79 78.463 -35.081 -61.074 1.00 0.00 O ATOM 1132 CB ARG A 79 80.468 -37.544 -61.360 1.00 0.00 C ATOM 1133 CG ARG A 79 81.835 -36.933 -61.624 1.00 0.00 C ATOM 1134 CD ARG A 79 81.716 -35.528 -62.193 1.00 0.00 C ATOM 1135 NE ARG A 79 82.760 -34.642 -61.686 1.00 0.00 N ATOM 1136 CZ ARG A 79 82.938 -33.396 -62.111 1.00 0.00 C ATOM 1137 NH1 ARG A 79 82.145 -32.892 -63.046 1.00 0.00 N ATOM 1138 NH2 ARG A 79 83.911 -32.652 -61.601 1.00 0.00 N ATOM 0 H ARG A 79 79.703 -38.870 -59.427 1.00 0.00 H new ATOM 0 HA ARG A 79 80.370 -36.153 -59.724 1.00 0.00 H new ATOM 0 HB2 ARG A 79 80.586 -38.612 -61.175 1.00 0.00 H new ATOM 0 HB3 ARG A 79 79.855 -37.442 -62.255 1.00 0.00 H new ATOM 0 HG2 ARG A 79 82.407 -36.904 -60.697 1.00 0.00 H new ATOM 0 HG3 ARG A 79 82.388 -37.563 -62.320 1.00 0.00 H new ATOM 0 HD2 ARG A 79 81.774 -35.571 -63.281 1.00 0.00 H new ATOM 0 HD3 ARG A 79 80.738 -35.117 -61.942 1.00 0.00 H new ATOM 0 HE ARG A 79 83.387 -35.000 -60.966 1.00 0.00 H new ATOM 0 HH11 ARG A 79 81.396 -33.461 -63.441 1.00 0.00 H new ATOM 0 HH12 ARG A 79 82.284 -31.935 -63.371 1.00 0.00 H new ATOM 0 HH21 ARG A 79 84.523 -33.037 -60.882 1.00 0.00 H new ATOM 0 HH22 ARG A 79 84.047 -31.695 -61.928 1.00 0.00 H new ATOM 1152 N ASP A 80 77.347 -36.978 -60.610 1.00 0.00 N ATOM 1153 CA ASP A 80 76.056 -36.455 -61.043 1.00 0.00 C ATOM 1154 C ASP A 80 75.527 -35.424 -60.050 1.00 0.00 C ATOM 1155 O ASP A 80 75.147 -34.317 -60.432 1.00 0.00 O ATOM 1156 CB ASP A 80 75.048 -37.593 -61.202 1.00 0.00 C ATOM 1157 CG ASP A 80 74.102 -37.370 -62.366 1.00 0.00 C ATOM 1158 OD1 ASP A 80 73.424 -36.321 -62.387 1.00 0.00 O ATOM 1159 OD2 ASP A 80 74.040 -38.244 -63.256 1.00 0.00 O ATOM 0 H ASP A 80 77.320 -37.940 -60.272 1.00 0.00 H new ATOM 0 HA ASP A 80 76.194 -35.966 -62.007 1.00 0.00 H new ATOM 0 HB2 ASP A 80 75.584 -38.531 -61.347 1.00 0.00 H new ATOM 0 HB3 ASP A 80 74.471 -37.694 -60.283 1.00 0.00 H new ATOM 1164 N TYR A 81 75.504 -35.797 -58.775 1.00 0.00 N ATOM 1165 CA TYR A 81 75.018 -34.907 -57.728 1.00 0.00 C ATOM 1166 C TYR A 81 76.001 -33.767 -57.481 1.00 0.00 C ATOM 1167 O TYR A 81 75.616 -32.684 -57.040 1.00 0.00 O ATOM 1168 CB TYR A 81 74.789 -35.687 -56.432 1.00 0.00 C ATOM 1169 CG TYR A 81 73.573 -35.230 -55.657 1.00 0.00 C ATOM 1170 CD1 TYR A 81 72.314 -35.223 -56.244 1.00 0.00 C ATOM 1171 CD2 TYR A 81 73.684 -34.806 -54.339 1.00 0.00 C ATOM 1172 CE1 TYR A 81 71.200 -34.806 -55.540 1.00 0.00 C ATOM 1173 CE2 TYR A 81 72.576 -34.389 -53.627 1.00 0.00 C ATOM 1174 CZ TYR A 81 71.337 -34.391 -54.232 1.00 0.00 C ATOM 1175 OH TYR A 81 70.231 -33.975 -53.527 1.00 0.00 O ATOM 0 H TYR A 81 75.816 -36.709 -58.442 1.00 0.00 H new ATOM 0 HA TYR A 81 74.072 -34.481 -58.060 1.00 0.00 H new ATOM 0 HB2 TYR A 81 74.682 -36.746 -56.669 1.00 0.00 H new ATOM 0 HB3 TYR A 81 75.671 -35.590 -55.799 1.00 0.00 H new ATOM 0 HD1 TYR A 81 72.204 -35.549 -57.268 1.00 0.00 H new ATOM 0 HD2 TYR A 81 74.653 -34.802 -53.863 1.00 0.00 H new ATOM 0 HE1 TYR A 81 70.228 -34.805 -56.011 1.00 0.00 H new ATOM 0 HE2 TYR A 81 72.680 -34.063 -52.603 1.00 0.00 H new ATOM 0 HH TYR A 81 70.499 -33.717 -52.620 1.00 0.00 H new ATOM 1185 N MET A 82 77.274 -34.019 -57.770 1.00 0.00 N ATOM 1186 CA MET A 82 78.313 -33.014 -57.583 1.00 0.00 C ATOM 1187 C MET A 82 77.992 -31.746 -58.367 1.00 0.00 C ATOM 1188 O MET A 82 77.828 -30.672 -57.790 1.00 0.00 O ATOM 1189 CB MET A 82 79.672 -33.567 -58.018 1.00 0.00 C ATOM 1190 CG MET A 82 80.489 -34.143 -56.873 1.00 0.00 C ATOM 1191 SD MET A 82 82.033 -33.251 -56.604 1.00 0.00 S ATOM 1192 CE MET A 82 83.220 -34.429 -57.246 1.00 0.00 C ATOM 0 H MET A 82 77.610 -34.910 -58.134 1.00 0.00 H new ATOM 0 HA MET A 82 78.353 -32.763 -56.523 1.00 0.00 H new ATOM 0 HB2 MET A 82 79.516 -34.342 -58.768 1.00 0.00 H new ATOM 0 HB3 MET A 82 80.243 -32.771 -58.496 1.00 0.00 H new ATOM 0 HG2 MET A 82 79.895 -34.117 -55.959 1.00 0.00 H new ATOM 0 HG3 MET A 82 80.710 -35.190 -57.080 1.00 0.00 H new ATOM 0 HE1 MET A 82 84.226 -34.021 -57.150 1.00 0.00 H new ATOM 0 HE2 MET A 82 83.150 -35.360 -56.683 1.00 0.00 H new ATOM 0 HE3 MET A 82 83.007 -34.624 -58.297 1.00 0.00 H new ATOM 1202 N GLY A 83 77.904 -31.879 -59.688 1.00 0.00 N ATOM 1203 CA GLY A 83 77.604 -30.736 -60.530 1.00 0.00 C ATOM 1204 C GLY A 83 76.362 -29.993 -60.078 1.00 0.00 C ATOM 1205 O GLY A 83 76.247 -28.784 -60.275 1.00 0.00 O ATOM 0 H GLY A 83 78.035 -32.758 -60.189 1.00 0.00 H new ATOM 0 HA2 GLY A 83 78.454 -30.053 -60.527 1.00 0.00 H new ATOM 0 HA3 GLY A 83 77.469 -31.072 -61.558 1.00 0.00 H new ATOM 1209 N ALA A 84 75.428 -30.719 -59.471 1.00 0.00 N ATOM 1210 CA ALA A 84 74.189 -30.122 -58.990 1.00 0.00 C ATOM 1211 C ALA A 84 74.394 -29.447 -57.637 1.00 0.00 C ATOM 1212 O ALA A 84 73.707 -28.482 -57.304 1.00 0.00 O ATOM 1213 CB ALA A 84 73.096 -31.176 -58.896 1.00 0.00 C ATOM 0 H ALA A 84 75.507 -31.722 -59.301 1.00 0.00 H new ATOM 0 HA ALA A 84 73.881 -29.359 -59.705 1.00 0.00 H new ATOM 0 HB1 ALA A 84 72.176 -30.715 -58.535 1.00 0.00 H new ATOM 0 HB2 ALA A 84 72.923 -31.609 -59.881 1.00 0.00 H new ATOM 0 HB3 ALA A 84 73.405 -31.960 -58.204 1.00 0.00 H new ATOM 1219 N ALA A 85 75.342 -29.963 -56.862 1.00 0.00 N ATOM 1220 CA ALA A 85 75.638 -29.409 -55.546 1.00 0.00 C ATOM 1221 C ALA A 85 76.186 -27.991 -55.658 1.00 0.00 C ATOM 1222 O ALA A 85 76.040 -27.183 -54.740 1.00 0.00 O ATOM 1223 CB ALA A 85 76.623 -30.302 -54.807 1.00 0.00 C ATOM 0 H ALA A 85 75.918 -30.763 -57.122 1.00 0.00 H new ATOM 0 HA ALA A 85 74.708 -29.367 -54.979 1.00 0.00 H new ATOM 0 HB1 ALA A 85 76.835 -29.876 -53.826 1.00 0.00 H new ATOM 0 HB2 ALA A 85 76.193 -31.296 -54.686 1.00 0.00 H new ATOM 0 HB3 ALA A 85 77.548 -30.374 -55.379 1.00 0.00 H new ATOM 1229 N LYS A 86 76.820 -27.694 -56.787 1.00 0.00 N ATOM 1230 CA LYS A 86 77.391 -26.373 -57.020 1.00 0.00 C ATOM 1231 C LYS A 86 76.294 -25.334 -57.227 1.00 0.00 C ATOM 1232 O LYS A 86 76.158 -24.396 -56.442 1.00 0.00 O ATOM 1233 CB LYS A 86 78.316 -26.402 -58.239 1.00 0.00 C ATOM 1234 CG LYS A 86 79.267 -27.587 -58.253 1.00 0.00 C ATOM 1235 CD LYS A 86 80.190 -27.574 -57.046 1.00 0.00 C ATOM 1236 CE LYS A 86 81.177 -28.731 -57.088 1.00 0.00 C ATOM 1237 NZ LYS A 86 82.583 -28.266 -56.928 1.00 0.00 N ATOM 0 H LYS A 86 76.951 -28.351 -57.556 1.00 0.00 H new ATOM 0 HA LYS A 86 77.969 -26.095 -56.139 1.00 0.00 H new ATOM 0 HB2 LYS A 86 77.709 -26.423 -59.144 1.00 0.00 H new ATOM 0 HB3 LYS A 86 78.897 -25.480 -58.266 1.00 0.00 H new ATOM 0 HG2 LYS A 86 78.694 -28.514 -58.265 1.00 0.00 H new ATOM 0 HG3 LYS A 86 79.861 -27.568 -59.167 1.00 0.00 H new ATOM 0 HD2 LYS A 86 80.735 -26.630 -57.013 1.00 0.00 H new ATOM 0 HD3 LYS A 86 79.598 -27.632 -56.133 1.00 0.00 H new ATOM 0 HE2 LYS A 86 80.937 -29.442 -56.297 1.00 0.00 H new ATOM 0 HE3 LYS A 86 81.075 -29.261 -58.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 83.225 -29.083 -56.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 82.820 -27.607 -57.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 82.687 -27.782 -56.013 1.00 0.00 H new ATOM 1251 N SER A 87 75.511 -25.509 -58.287 1.00 0.00 N ATOM 1252 CA SER A 87 74.427 -24.585 -58.598 1.00 0.00 C ATOM 1253 C SER A 87 73.503 -24.408 -57.397 1.00 0.00 C ATOM 1254 O SER A 87 72.994 -23.316 -57.145 1.00 0.00 O ATOM 1255 CB SER A 87 73.627 -25.090 -59.801 1.00 0.00 C ATOM 1256 OG SER A 87 73.697 -24.175 -60.880 1.00 0.00 O ATOM 0 H SER A 87 75.607 -26.282 -58.945 1.00 0.00 H new ATOM 0 HA SER A 87 74.866 -23.618 -58.843 1.00 0.00 H new ATOM 0 HB2 SER A 87 74.012 -26.060 -60.117 1.00 0.00 H new ATOM 0 HB3 SER A 87 72.586 -25.239 -59.513 1.00 0.00 H new ATOM 0 HG SER A 87 73.179 -24.521 -61.637 1.00 0.00 H new ATOM 1262 N LYS A 88 73.290 -25.492 -56.658 1.00 0.00 N ATOM 1263 CA LYS A 88 72.429 -25.459 -55.481 1.00 0.00 C ATOM 1264 C LYS A 88 73.057 -24.624 -54.370 1.00 0.00 C ATOM 1265 O LYS A 88 72.369 -23.866 -53.685 1.00 0.00 O ATOM 1266 CB LYS A 88 72.164 -26.880 -54.978 1.00 0.00 C ATOM 1267 CG LYS A 88 70.908 -27.506 -55.558 1.00 0.00 C ATOM 1268 CD LYS A 88 69.911 -27.866 -54.469 1.00 0.00 C ATOM 1269 CE LYS A 88 68.481 -27.588 -54.908 1.00 0.00 C ATOM 1270 NZ LYS A 88 67.488 -28.130 -53.940 1.00 0.00 N ATOM 0 H LYS A 88 73.702 -26.404 -56.853 1.00 0.00 H new ATOM 0 HA LYS A 88 71.483 -24.999 -55.767 1.00 0.00 H new ATOM 0 HB2 LYS A 88 73.020 -27.509 -55.223 1.00 0.00 H new ATOM 0 HB3 LYS A 88 72.083 -26.862 -53.891 1.00 0.00 H new ATOM 0 HG2 LYS A 88 70.446 -26.813 -56.261 1.00 0.00 H new ATOM 0 HG3 LYS A 88 71.173 -28.401 -56.121 1.00 0.00 H new ATOM 0 HD2 LYS A 88 70.016 -28.920 -54.213 1.00 0.00 H new ATOM 0 HD3 LYS A 88 70.133 -27.295 -53.567 1.00 0.00 H new ATOM 0 HE2 LYS A 88 68.336 -26.513 -55.013 1.00 0.00 H new ATOM 0 HE3 LYS A 88 68.310 -28.030 -55.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 66.526 -27.920 -54.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 67.609 -29.160 -53.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 67.634 -27.689 -53.009 1.00 0.00 H new ATOM 1284 N LEU A 89 74.367 -24.765 -54.198 1.00 0.00 N ATOM 1285 CA LEU A 89 75.089 -24.022 -53.171 1.00 0.00 C ATOM 1286 C LEU A 89 74.897 -22.519 -53.350 1.00 0.00 C ATOM 1287 O LEU A 89 74.505 -21.819 -52.418 1.00 0.00 O ATOM 1288 CB LEU A 89 76.578 -24.366 -53.216 1.00 0.00 C ATOM 1289 CG LEU A 89 77.159 -25.002 -51.953 1.00 0.00 C ATOM 1290 CD1 LEU A 89 76.775 -24.194 -50.723 1.00 0.00 C ATOM 1291 CD2 LEU A 89 76.687 -26.442 -51.815 1.00 0.00 C ATOM 0 H LEU A 89 74.951 -25.387 -54.757 1.00 0.00 H new ATOM 0 HA LEU A 89 74.686 -24.308 -52.200 1.00 0.00 H new ATOM 0 HB2 LEU A 89 76.748 -25.045 -54.052 1.00 0.00 H new ATOM 0 HB3 LEU A 89 77.135 -23.453 -53.428 1.00 0.00 H new ATOM 0 HG LEU A 89 78.246 -25.003 -52.037 1.00 0.00 H new ATOM 0 HD11 LEU A 89 77.197 -24.662 -49.834 1.00 0.00 H new ATOM 0 HD12 LEU A 89 77.163 -23.180 -50.818 1.00 0.00 H new ATOM 0 HD13 LEU A 89 75.689 -24.160 -50.634 1.00 0.00 H new ATOM 0 HD21 LEU A 89 77.110 -26.879 -50.910 1.00 0.00 H new ATOM 0 HD22 LEU A 89 75.599 -26.464 -51.753 1.00 0.00 H new ATOM 0 HD23 LEU A 89 77.013 -27.016 -52.682 1.00 0.00 H new ATOM 1303 N ASN A 90 75.174 -22.032 -54.555 1.00 0.00 N ATOM 1304 CA ASN A 90 75.030 -20.612 -54.857 1.00 0.00 C ATOM 1305 C ASN A 90 73.630 -20.120 -54.502 1.00 0.00 C ATOM 1306 O ASN A 90 73.442 -18.957 -54.144 1.00 0.00 O ATOM 1307 CB ASN A 90 75.314 -20.353 -56.338 1.00 0.00 C ATOM 1308 CG ASN A 90 76.130 -19.094 -56.558 1.00 0.00 C ATOM 1309 OD1 ASN A 90 76.898 -18.679 -55.690 1.00 0.00 O ATOM 1310 ND2 ASN A 90 75.966 -18.480 -57.724 1.00 0.00 N ATOM 0 H ASN A 90 75.499 -22.599 -55.338 1.00 0.00 H new ATOM 0 HA ASN A 90 75.753 -20.062 -54.254 1.00 0.00 H new ATOM 0 HB2 ASN A 90 75.847 -21.206 -56.758 1.00 0.00 H new ATOM 0 HB3 ASN A 90 74.370 -20.270 -56.877 1.00 0.00 H new ATOM 0 HD21 ASN A 90 76.488 -17.628 -57.930 1.00 0.00 H new ATOM 0 HD22 ASN A 90 75.318 -18.860 -58.414 1.00 0.00 H new ATOM 1317 N ASP A 91 72.652 -21.013 -54.603 1.00 0.00 N ATOM 1318 CA ASP A 91 71.269 -20.670 -54.292 1.00 0.00 C ATOM 1319 C ASP A 91 71.101 -20.390 -52.802 1.00 0.00 C ATOM 1320 O ASP A 91 70.432 -19.434 -52.411 1.00 0.00 O ATOM 1321 CB ASP A 91 70.332 -21.801 -54.720 1.00 0.00 C ATOM 1322 CG ASP A 91 69.368 -21.373 -55.809 1.00 0.00 C ATOM 1323 OD1 ASP A 91 68.439 -20.595 -55.506 1.00 0.00 O ATOM 1324 OD2 ASP A 91 69.541 -21.816 -56.963 1.00 0.00 O ATOM 0 H ASP A 91 72.791 -21.980 -54.898 1.00 0.00 H new ATOM 0 HA ASP A 91 71.011 -19.767 -54.845 1.00 0.00 H new ATOM 0 HB2 ASP A 91 70.924 -22.645 -55.074 1.00 0.00 H new ATOM 0 HB3 ASP A 91 69.767 -22.148 -53.855 1.00 0.00 H new ATOM 1329 N ALA A 92 71.711 -21.232 -51.974 1.00 0.00 N ATOM 1330 CA ALA A 92 71.630 -21.075 -50.527 1.00 0.00 C ATOM 1331 C ALA A 92 72.405 -19.846 -50.064 1.00 0.00 C ATOM 1332 O ALA A 92 72.013 -19.176 -49.109 1.00 0.00 O ATOM 1333 CB ALA A 92 72.152 -22.323 -49.831 1.00 0.00 C ATOM 0 H ALA A 92 72.267 -22.030 -52.281 1.00 0.00 H new ATOM 0 HA ALA A 92 70.583 -20.934 -50.260 1.00 0.00 H new ATOM 0 HB1 ALA A 92 72.086 -22.192 -48.751 1.00 0.00 H new ATOM 0 HB2 ALA A 92 71.553 -23.183 -50.130 1.00 0.00 H new ATOM 0 HB3 ALA A 92 73.192 -22.489 -50.113 1.00 0.00 H new ATOM 1339 N VAL A 93 73.507 -19.555 -50.748 1.00 0.00 N ATOM 1340 CA VAL A 93 74.337 -18.405 -50.406 1.00 0.00 C ATOM 1341 C VAL A 93 73.575 -17.100 -50.603 1.00 0.00 C ATOM 1342 O VAL A 93 73.491 -16.276 -49.692 1.00 0.00 O ATOM 1343 CB VAL A 93 75.622 -18.370 -51.254 1.00 0.00 C ATOM 1344 CG1 VAL A 93 76.603 -17.350 -50.695 1.00 0.00 C ATOM 1345 CG2 VAL A 93 76.256 -19.751 -51.320 1.00 0.00 C ATOM 0 H VAL A 93 73.846 -20.099 -51.542 1.00 0.00 H new ATOM 0 HA VAL A 93 74.607 -18.509 -49.355 1.00 0.00 H new ATOM 0 HB VAL A 93 75.359 -18.068 -52.268 1.00 0.00 H new ATOM 0 HG11 VAL A 93 77.505 -17.339 -51.307 1.00 0.00 H new ATOM 0 HG12 VAL A 93 76.145 -16.361 -50.706 1.00 0.00 H new ATOM 0 HG13 VAL A 93 76.863 -17.618 -49.671 1.00 0.00 H new ATOM 0 HG21 VAL A 93 77.163 -19.707 -51.923 1.00 0.00 H new ATOM 0 HG22 VAL A 93 76.506 -20.085 -50.313 1.00 0.00 H new ATOM 0 HG23 VAL A 93 75.554 -20.452 -51.771 1.00 0.00 H new ATOM 1355 N GLU A 94 73.021 -16.918 -51.797 1.00 0.00 N ATOM 1356 CA GLU A 94 72.266 -15.711 -52.113 1.00 0.00 C ATOM 1357 C GLU A 94 71.174 -15.466 -51.075 1.00 0.00 C ATOM 1358 O GLU A 94 70.778 -14.326 -50.832 1.00 0.00 O ATOM 1359 CB GLU A 94 71.644 -15.821 -53.507 1.00 0.00 C ATOM 1360 CG GLU A 94 71.349 -14.477 -54.149 1.00 0.00 C ATOM 1361 CD GLU A 94 69.889 -14.320 -54.529 1.00 0.00 C ATOM 1362 OE1 GLU A 94 69.420 -15.077 -55.405 1.00 0.00 O ATOM 1363 OE2 GLU A 94 69.216 -13.441 -53.952 1.00 0.00 O ATOM 0 H GLU A 94 73.081 -17.591 -52.561 1.00 0.00 H new ATOM 0 HA GLU A 94 72.956 -14.867 -52.097 1.00 0.00 H new ATOM 0 HB2 GLU A 94 72.318 -16.383 -54.153 1.00 0.00 H new ATOM 0 HB3 GLU A 94 70.718 -16.393 -53.439 1.00 0.00 H new ATOM 0 HG2 GLU A 94 71.629 -13.680 -53.460 1.00 0.00 H new ATOM 0 HG3 GLU A 94 71.967 -14.360 -55.039 1.00 0.00 H new ATOM 1370 N TYR A 95 70.691 -16.544 -50.467 1.00 0.00 N ATOM 1371 CA TYR A 95 69.643 -16.447 -49.458 1.00 0.00 C ATOM 1372 C TYR A 95 70.208 -15.948 -48.131 1.00 0.00 C ATOM 1373 O TYR A 95 69.776 -14.923 -47.605 1.00 0.00 O ATOM 1374 CB TYR A 95 68.970 -17.806 -49.260 1.00 0.00 C ATOM 1375 CG TYR A 95 67.470 -17.721 -49.095 1.00 0.00 C ATOM 1376 CD1 TYR A 95 66.905 -17.309 -47.894 1.00 0.00 C ATOM 1377 CD2 TYR A 95 66.617 -18.052 -50.141 1.00 0.00 C ATOM 1378 CE1 TYR A 95 65.534 -17.230 -47.739 1.00 0.00 C ATOM 1379 CE2 TYR A 95 65.245 -17.974 -49.995 1.00 0.00 C ATOM 1380 CZ TYR A 95 64.709 -17.563 -48.793 1.00 0.00 C ATOM 1381 OH TYR A 95 63.343 -17.486 -48.644 1.00 0.00 O ATOM 0 H TYR A 95 71.009 -17.495 -50.655 1.00 0.00 H new ATOM 0 HA TYR A 95 68.901 -15.729 -49.809 1.00 0.00 H new ATOM 0 HB2 TYR A 95 69.197 -18.443 -50.115 1.00 0.00 H new ATOM 0 HB3 TYR A 95 69.397 -18.289 -48.381 1.00 0.00 H new ATOM 0 HD1 TYR A 95 67.548 -17.046 -47.067 1.00 0.00 H new ATOM 0 HD2 TYR A 95 67.033 -18.376 -51.084 1.00 0.00 H new ATOM 0 HE1 TYR A 95 65.111 -16.909 -46.798 1.00 0.00 H new ATOM 0 HE2 TYR A 95 64.596 -18.234 -50.818 1.00 0.00 H new ATOM 0 HH TYR A 95 62.907 -17.753 -49.480 1.00 0.00 H new ATOM 1391 N VAL A 96 71.179 -16.682 -47.596 1.00 0.00 N ATOM 1392 CA VAL A 96 71.806 -16.315 -46.332 1.00 0.00 C ATOM 1393 C VAL A 96 72.500 -14.962 -46.435 1.00 0.00 C ATOM 1394 O VAL A 96 72.197 -14.038 -45.680 1.00 0.00 O ATOM 1395 CB VAL A 96 72.833 -17.374 -45.887 1.00 0.00 C ATOM 1396 CG1 VAL A 96 73.282 -17.114 -44.457 1.00 0.00 C ATOM 1397 CG2 VAL A 96 72.250 -18.772 -46.026 1.00 0.00 C ATOM 0 H VAL A 96 71.548 -17.534 -48.018 1.00 0.00 H new ATOM 0 HA VAL A 96 71.010 -16.256 -45.589 1.00 0.00 H new ATOM 0 HB VAL A 96 73.707 -17.304 -46.535 1.00 0.00 H new ATOM 0 HG11 VAL A 96 74.007 -17.872 -44.160 1.00 0.00 H new ATOM 0 HG12 VAL A 96 73.741 -16.128 -44.394 1.00 0.00 H new ATOM 0 HG13 VAL A 96 72.420 -17.156 -43.792 1.00 0.00 H new ATOM 0 HG21 VAL A 96 72.989 -19.508 -45.707 1.00 0.00 H new ATOM 0 HG22 VAL A 96 71.360 -18.859 -45.403 1.00 0.00 H new ATOM 0 HG23 VAL A 96 71.983 -18.953 -47.067 1.00 0.00 H new ATOM 1407 N SER A 97 73.433 -14.852 -47.376 1.00 0.00 N ATOM 1408 CA SER A 97 74.173 -13.611 -47.577 1.00 0.00 C ATOM 1409 C SER A 97 73.221 -12.439 -47.794 1.00 0.00 C ATOM 1410 O SER A 97 73.540 -11.297 -47.466 1.00 0.00 O ATOM 1411 CB SER A 97 75.118 -13.745 -48.773 1.00 0.00 C ATOM 1412 OG SER A 97 75.678 -12.491 -49.122 1.00 0.00 O ATOM 0 H SER A 97 73.694 -15.607 -48.011 1.00 0.00 H new ATOM 0 HA SER A 97 74.760 -13.417 -46.679 1.00 0.00 H new ATOM 0 HB2 SER A 97 75.915 -14.449 -48.534 1.00 0.00 H new ATOM 0 HB3 SER A 97 74.576 -14.155 -49.625 1.00 0.00 H new ATOM 0 HG SER A 97 76.279 -12.603 -49.888 1.00 0.00 H new ATOM 1418 N GLY A 98 72.049 -12.732 -48.349 1.00 0.00 N ATOM 1419 CA GLY A 98 71.068 -11.693 -48.602 1.00 0.00 C ATOM 1420 C GLY A 98 70.418 -11.188 -47.329 1.00 0.00 C ATOM 1421 O GLY A 98 69.937 -10.056 -47.276 1.00 0.00 O ATOM 0 H GLY A 98 71.761 -13.670 -48.628 1.00 0.00 H new ATOM 0 HA2 GLY A 98 71.549 -10.861 -49.116 1.00 0.00 H new ATOM 0 HA3 GLY A 98 70.299 -12.079 -49.271 1.00 0.00 H new ATOM 1425 N ARG A 99 70.402 -12.030 -46.300 1.00 0.00 N ATOM 1426 CA ARG A 99 69.803 -11.663 -45.022 1.00 0.00 C ATOM 1427 C ARG A 99 70.776 -10.839 -44.183 1.00 0.00 C ATOM 1428 O ARG A 99 70.411 -10.306 -43.135 1.00 0.00 O ATOM 1429 CB ARG A 99 69.384 -12.917 -44.253 1.00 0.00 C ATOM 1430 CG ARG A 99 68.125 -12.730 -43.423 1.00 0.00 C ATOM 1431 CD ARG A 99 67.085 -13.793 -43.741 1.00 0.00 C ATOM 1432 NE ARG A 99 67.170 -14.932 -42.831 1.00 0.00 N ATOM 1433 CZ ARG A 99 66.671 -14.928 -41.600 1.00 0.00 C ATOM 1434 NH1 ARG A 99 66.053 -13.851 -41.135 1.00 0.00 N ATOM 1435 NH2 ARG A 99 66.788 -16.003 -40.832 1.00 0.00 N ATOM 0 H ARG A 99 70.797 -12.970 -46.327 1.00 0.00 H new ATOM 0 HA ARG A 99 68.920 -11.057 -45.223 1.00 0.00 H new ATOM 0 HB2 ARG A 99 69.225 -13.731 -44.961 1.00 0.00 H new ATOM 0 HB3 ARG A 99 70.200 -13.220 -43.597 1.00 0.00 H new ATOM 0 HG2 ARG A 99 68.377 -12.772 -42.363 1.00 0.00 H new ATOM 0 HG3 ARG A 99 67.706 -11.742 -43.613 1.00 0.00 H new ATOM 0 HD2 ARG A 99 66.089 -13.355 -43.681 1.00 0.00 H new ATOM 0 HD3 ARG A 99 67.221 -14.137 -44.766 1.00 0.00 H new ATOM 0 HE ARG A 99 67.638 -15.777 -43.159 1.00 0.00 H new ATOM 0 HH11 ARG A 99 65.960 -13.023 -41.723 1.00 0.00 H new ATOM 0 HH12 ARG A 99 65.671 -13.851 -40.189 1.00 0.00 H new ATOM 0 HH21 ARG A 99 67.262 -16.834 -41.186 1.00 0.00 H new ATOM 0 HH22 ARG A 99 66.404 -15.999 -39.887 1.00 0.00 H new ATOM 1449 N VAL A 100 72.016 -10.740 -44.651 1.00 0.00 N ATOM 1450 CA VAL A 100 73.041 -9.980 -43.945 1.00 0.00 C ATOM 1451 C VAL A 100 72.562 -8.567 -43.634 1.00 0.00 C ATOM 1452 O VAL A 100 72.994 -7.953 -42.658 1.00 0.00 O ATOM 1453 CB VAL A 100 74.344 -9.901 -44.762 1.00 0.00 C ATOM 1454 CG1 VAL A 100 74.189 -8.930 -45.922 1.00 0.00 C ATOM 1455 CG2 VAL A 100 75.508 -9.498 -43.870 1.00 0.00 C ATOM 0 H VAL A 100 72.335 -11.176 -45.516 1.00 0.00 H new ATOM 0 HA VAL A 100 73.238 -10.507 -43.011 1.00 0.00 H new ATOM 0 HB VAL A 100 74.556 -10.888 -45.172 1.00 0.00 H new ATOM 0 HG11 VAL A 100 75.120 -8.887 -46.488 1.00 0.00 H new ATOM 0 HG12 VAL A 100 73.383 -9.268 -46.574 1.00 0.00 H new ATOM 0 HG13 VAL A 100 73.953 -7.938 -45.537 1.00 0.00 H new ATOM 0 HG21 VAL A 100 76.421 -9.447 -44.464 1.00 0.00 H new ATOM 0 HG22 VAL A 100 75.307 -8.522 -43.429 1.00 0.00 H new ATOM 0 HG23 VAL A 100 75.631 -10.236 -43.077 1.00 0.00 H new