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=-0.68) 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= -0.0159 X(o=-0.016,f=-0.3) 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 77.471 -41.783 -59.718 1.00 0.00 N ATOM 1102 CA GLN A 77 76.386 -41.233 -58.914 1.00 0.00 C ATOM 1103 C GLN A 77 76.831 -39.963 -58.195 1.00 0.00 C ATOM 1104 O GLN A 77 76.045 -39.034 -58.013 1.00 0.00 O ATOM 1105 CB GLN A 77 75.904 -42.267 -57.895 1.00 0.00 C ATOM 1106 CG GLN A 77 75.619 -43.631 -58.501 1.00 0.00 C ATOM 1107 CD GLN A 77 74.963 -44.581 -57.519 1.00 0.00 C ATOM 1108 OE1 GLN A 77 74.941 -44.329 -56.314 1.00 0.00 O ATOM 1109 NE2 GLN A 77 74.423 -45.682 -58.030 1.00 0.00 N ATOM 0 HA GLN A 77 75.563 -40.981 -59.583 1.00 0.00 H new ATOM 0 HB2 GLN A 77 76.658 -42.375 -57.115 1.00 0.00 H new ATOM 0 HB3 GLN A 77 74.999 -41.896 -57.414 1.00 0.00 H new ATOM 0 HG2 GLN A 77 74.973 -43.510 -59.370 1.00 0.00 H new ATOM 0 HG3 GLN A 77 76.552 -44.069 -58.856 1.00 0.00 H new ATOM 0 HE21 GLN A 77 74.464 -45.851 -59.035 1.00 0.00 H new ATOM 0 HE22 GLN A 77 73.967 -46.358 -57.417 1.00 0.00 H new ATOM 1118 N ALA A 78 78.096 -39.931 -57.789 1.00 0.00 N ATOM 1119 CA ALA A 78 78.646 -38.775 -57.092 1.00 0.00 C ATOM 1120 C ALA A 78 78.864 -37.609 -58.050 1.00 0.00 C ATOM 1121 O ALA A 78 78.545 -36.463 -57.731 1.00 0.00 O ATOM 1122 CB ALA A 78 79.951 -39.146 -56.404 1.00 0.00 C ATOM 0 H ALA A 78 78.759 -40.693 -57.931 1.00 0.00 H new ATOM 0 HA ALA A 78 77.926 -38.461 -56.337 1.00 0.00 H new ATOM 0 HB1 ALA A 78 80.351 -38.273 -55.887 1.00 0.00 H new ATOM 0 HB2 ALA A 78 79.768 -39.943 -55.683 1.00 0.00 H new ATOM 0 HB3 ALA A 78 80.670 -39.488 -57.148 1.00 0.00 H new ATOM 1128 N ARG A 79 79.409 -37.907 -59.225 1.00 0.00 N ATOM 1129 CA ARG A 79 79.671 -36.883 -60.228 1.00 0.00 C ATOM 1130 C ARG A 79 78.375 -36.201 -60.660 1.00 0.00 C ATOM 1131 O ARG A 79 78.373 -35.025 -61.024 1.00 0.00 O ATOM 1132 CB ARG A 79 80.366 -37.496 -61.445 1.00 0.00 C ATOM 1133 CG ARG A 79 81.720 -36.876 -61.750 1.00 0.00 C ATOM 1134 CD ARG A 79 81.575 -35.466 -62.301 1.00 0.00 C ATOM 1135 NE ARG A 79 82.731 -34.632 -61.982 1.00 0.00 N ATOM 1136 CZ ARG A 79 83.900 -34.727 -62.607 1.00 0.00 C ATOM 1137 NH1 ARG A 79 84.066 -35.613 -63.579 1.00 0.00 N ATOM 1138 NH2 ARG A 79 84.905 -33.933 -62.261 1.00 0.00 N ATOM 0 H ARG A 79 79.678 -38.850 -59.505 1.00 0.00 H new ATOM 0 HA ARG A 79 80.326 -36.134 -59.783 1.00 0.00 H new ATOM 0 HB2 ARG A 79 80.495 -38.566 -61.279 1.00 0.00 H new ATOM 0 HB3 ARG A 79 79.720 -37.384 -62.316 1.00 0.00 H new ATOM 0 HG2 ARG A 79 82.324 -36.853 -60.843 1.00 0.00 H new ATOM 0 HG3 ARG A 79 82.252 -37.497 -62.471 1.00 0.00 H new ATOM 0 HD2 ARG A 79 81.448 -35.511 -63.383 1.00 0.00 H new ATOM 0 HD3 ARG A 79 80.674 -35.008 -61.893 1.00 0.00 H new ATOM 0 HE ARG A 79 82.636 -33.939 -61.239 1.00 0.00 H new ATOM 0 HH11 ARG A 79 83.295 -36.224 -63.849 1.00 0.00 H new ATOM 0 HH12 ARG A 79 84.964 -35.684 -64.057 1.00 0.00 H new ATOM 0 HH21 ARG A 79 84.781 -33.249 -61.515 1.00 0.00 H new ATOM 0 HH22 ARG A 79 85.802 -34.007 -62.741 1.00 0.00 H new ATOM 1152 N ASP A 80 77.277 -36.947 -60.617 1.00 0.00 N ATOM 1153 CA ASP A 80 75.976 -36.415 -61.002 1.00 0.00 C ATOM 1154 C ASP A 80 75.484 -35.390 -59.985 1.00 0.00 C ATOM 1155 O ASP A 80 75.094 -34.280 -60.346 1.00 0.00 O ATOM 1156 CB ASP A 80 74.957 -37.548 -61.136 1.00 0.00 C ATOM 1157 CG ASP A 80 73.978 -37.315 -62.270 1.00 0.00 C ATOM 1158 OD1 ASP A 80 74.400 -37.388 -63.443 1.00 0.00 O ATOM 1159 OD2 ASP A 80 72.789 -37.061 -61.984 1.00 0.00 O ATOM 0 H ASP A 80 77.262 -37.922 -60.319 1.00 0.00 H new ATOM 0 HA ASP A 80 76.086 -35.919 -61.966 1.00 0.00 H new ATOM 0 HB2 ASP A 80 75.483 -38.488 -61.301 1.00 0.00 H new ATOM 0 HB3 ASP A 80 74.407 -37.651 -60.200 1.00 0.00 H new ATOM 1164 N TYR A 81 75.505 -35.771 -58.712 1.00 0.00 N ATOM 1165 CA TYR A 81 75.058 -34.887 -57.643 1.00 0.00 C ATOM 1166 C TYR A 81 76.052 -33.751 -57.424 1.00 0.00 C ATOM 1167 O TYR A 81 75.685 -32.670 -56.963 1.00 0.00 O ATOM 1168 CB TYR A 81 74.874 -35.675 -56.345 1.00 0.00 C ATOM 1169 CG TYR A 81 73.697 -35.211 -55.517 1.00 0.00 C ATOM 1170 CD1 TYR A 81 72.399 -35.303 -56.005 1.00 0.00 C ATOM 1171 CD2 TYR A 81 73.882 -34.683 -54.245 1.00 0.00 C ATOM 1172 CE1 TYR A 81 71.321 -34.879 -55.252 1.00 0.00 C ATOM 1173 CE2 TYR A 81 72.810 -34.259 -53.484 1.00 0.00 C ATOM 1174 CZ TYR A 81 71.531 -34.358 -53.993 1.00 0.00 C ATOM 1175 OH TYR A 81 70.460 -33.937 -53.239 1.00 0.00 O ATOM 0 H TYR A 81 75.827 -36.686 -58.396 1.00 0.00 H new ATOM 0 HA TYR A 81 74.101 -34.457 -57.938 1.00 0.00 H new ATOM 0 HB2 TYR A 81 74.745 -36.730 -56.586 1.00 0.00 H new ATOM 0 HB3 TYR A 81 75.782 -35.593 -55.748 1.00 0.00 H new ATOM 0 HD1 TYR A 81 72.230 -35.713 -56.990 1.00 0.00 H new ATOM 0 HD2 TYR A 81 74.882 -34.603 -53.844 1.00 0.00 H new ATOM 0 HE1 TYR A 81 70.319 -34.955 -55.648 1.00 0.00 H new ATOM 0 HE2 TYR A 81 72.972 -33.852 -52.497 1.00 0.00 H new ATOM 0 HH TYR A 81 70.780 -33.598 -52.377 1.00 0.00 H new ATOM 1185 N MET A 82 77.313 -34.004 -57.759 1.00 0.00 N ATOM 1186 CA MET A 82 78.361 -33.002 -57.602 1.00 0.00 C ATOM 1187 C MET A 82 78.017 -31.730 -58.370 1.00 0.00 C ATOM 1188 O MET A 82 77.875 -30.658 -57.783 1.00 0.00 O ATOM 1189 CB MET A 82 79.703 -33.556 -58.085 1.00 0.00 C ATOM 1190 CG MET A 82 80.557 -34.139 -56.971 1.00 0.00 C ATOM 1191 SD MET A 82 82.112 -33.254 -56.752 1.00 0.00 S ATOM 1192 CE MET A 82 83.276 -34.615 -56.728 1.00 0.00 C ATOM 0 H MET A 82 77.634 -34.894 -58.141 1.00 0.00 H new ATOM 0 HA MET A 82 78.438 -32.756 -56.543 1.00 0.00 H new ATOM 0 HB2 MET A 82 79.520 -34.328 -58.833 1.00 0.00 H new ATOM 0 HB3 MET A 82 80.259 -32.759 -58.579 1.00 0.00 H new ATOM 0 HG2 MET A 82 79.995 -34.115 -56.037 1.00 0.00 H new ATOM 0 HG3 MET A 82 80.767 -35.186 -57.190 1.00 0.00 H new ATOM 0 HE1 MET A 82 84.286 -34.227 -56.599 1.00 0.00 H new ATOM 0 HE2 MET A 82 83.036 -35.285 -55.902 1.00 0.00 H new ATOM 0 HE3 MET A 82 83.215 -35.162 -57.669 1.00 0.00 H new ATOM 1202 N GLY A 83 77.885 -31.856 -59.687 1.00 0.00 N ATOM 1203 CA GLY A 83 77.559 -30.708 -60.513 1.00 0.00 C ATOM 1204 C GLY A 83 76.334 -29.966 -60.017 1.00 0.00 C ATOM 1205 O GLY A 83 76.214 -28.756 -60.205 1.00 0.00 O ATOM 0 H GLY A 83 77.998 -32.732 -60.197 1.00 0.00 H new ATOM 0 HA2 GLY A 83 78.409 -30.026 -60.534 1.00 0.00 H new ATOM 0 HA3 GLY A 83 77.390 -31.038 -61.538 1.00 0.00 H new ATOM 1209 N ALA A 84 75.420 -30.693 -59.383 1.00 0.00 N ATOM 1210 CA ALA A 84 74.198 -30.096 -58.859 1.00 0.00 C ATOM 1211 C ALA A 84 74.448 -29.428 -57.511 1.00 0.00 C ATOM 1212 O ALA A 84 73.773 -28.464 -57.151 1.00 0.00 O ATOM 1213 CB ALA A 84 73.107 -31.150 -58.733 1.00 0.00 C ATOM 0 H ALA A 84 75.503 -31.696 -59.220 1.00 0.00 H new ATOM 0 HA ALA A 84 73.868 -29.329 -59.560 1.00 0.00 H new ATOM 0 HB1 ALA A 84 72.200 -30.690 -58.340 1.00 0.00 H new ATOM 0 HB2 ALA A 84 72.901 -31.579 -59.713 1.00 0.00 H new ATOM 0 HB3 ALA A 84 73.438 -31.937 -58.055 1.00 0.00 H new ATOM 1219 N ALA A 85 75.421 -29.947 -56.770 1.00 0.00 N ATOM 1220 CA ALA A 85 75.760 -29.399 -55.462 1.00 0.00 C ATOM 1221 C ALA A 85 76.308 -27.982 -55.586 1.00 0.00 C ATOM 1222 O ALA A 85 76.193 -27.177 -54.661 1.00 0.00 O ATOM 1223 CB ALA A 85 76.769 -30.297 -54.760 1.00 0.00 C ATOM 0 H ALA A 85 75.988 -30.746 -57.053 1.00 0.00 H new ATOM 0 HA ALA A 85 74.849 -29.357 -54.865 1.00 0.00 H new ATOM 0 HB1 ALA A 85 77.014 -29.876 -53.785 1.00 0.00 H new ATOM 0 HB2 ALA A 85 76.342 -31.291 -54.630 1.00 0.00 H new ATOM 0 HB3 ALA A 85 77.675 -30.367 -55.362 1.00 0.00 H new ATOM 1229 N LYS A 86 76.904 -27.681 -56.735 1.00 0.00 N ATOM 1230 CA LYS A 86 77.469 -26.359 -56.981 1.00 0.00 C ATOM 1231 C LYS A 86 76.366 -25.325 -57.181 1.00 0.00 C ATOM 1232 O LYS A 86 76.237 -24.383 -56.400 1.00 0.00 O ATOM 1233 CB LYS A 86 78.380 -26.393 -58.210 1.00 0.00 C ATOM 1234 CG LYS A 86 79.323 -27.584 -58.237 1.00 0.00 C ATOM 1235 CD LYS A 86 80.264 -27.576 -57.044 1.00 0.00 C ATOM 1236 CE LYS A 86 81.618 -28.170 -57.399 1.00 0.00 C ATOM 1237 NZ LYS A 86 82.200 -28.943 -56.266 1.00 0.00 N ATOM 0 H LYS A 86 77.008 -28.335 -57.511 1.00 0.00 H new ATOM 0 HA LYS A 86 78.056 -26.073 -56.108 1.00 0.00 H new ATOM 0 HB2 LYS A 86 77.763 -26.409 -59.109 1.00 0.00 H new ATOM 0 HB3 LYS A 86 78.967 -25.475 -58.242 1.00 0.00 H new ATOM 0 HG2 LYS A 86 78.744 -28.508 -58.239 1.00 0.00 H new ATOM 0 HG3 LYS A 86 79.903 -27.569 -59.160 1.00 0.00 H new ATOM 0 HD2 LYS A 86 80.396 -26.554 -56.690 1.00 0.00 H new ATOM 0 HD3 LYS A 86 79.820 -28.142 -56.225 1.00 0.00 H new ATOM 0 HE2 LYS A 86 81.512 -28.821 -58.267 1.00 0.00 H new ATOM 0 HE3 LYS A 86 82.302 -27.370 -57.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 83.123 -29.331 -56.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 82.325 -28.316 -55.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 81.560 -29.722 -56.012 1.00 0.00 H new ATOM 1251 N SER A 87 75.573 -25.507 -58.232 1.00 0.00 N ATOM 1252 CA SER A 87 74.482 -24.588 -58.535 1.00 0.00 C ATOM 1253 C SER A 87 73.568 -24.412 -57.326 1.00 0.00 C ATOM 1254 O SER A 87 73.074 -23.316 -57.062 1.00 0.00 O ATOM 1255 CB SER A 87 73.674 -25.099 -59.730 1.00 0.00 C ATOM 1256 OG SER A 87 73.159 -24.023 -60.495 1.00 0.00 O ATOM 0 H SER A 87 75.666 -26.283 -58.888 1.00 0.00 H new ATOM 0 HA SER A 87 74.914 -23.619 -58.785 1.00 0.00 H new ATOM 0 HB2 SER A 87 74.306 -25.727 -60.359 1.00 0.00 H new ATOM 0 HB3 SER A 87 72.854 -25.724 -59.378 1.00 0.00 H new ATOM 0 HG SER A 87 72.648 -24.376 -61.253 1.00 0.00 H new ATOM 1262 N LYS A 88 73.348 -25.499 -56.595 1.00 0.00 N ATOM 1263 CA LYS A 88 72.496 -25.467 -55.413 1.00 0.00 C ATOM 1264 C LYS A 88 73.127 -24.625 -54.309 1.00 0.00 C ATOM 1265 O LYS A 88 72.443 -23.856 -53.632 1.00 0.00 O ATOM 1266 CB LYS A 88 72.242 -26.887 -54.903 1.00 0.00 C ATOM 1267 CG LYS A 88 70.977 -27.517 -55.461 1.00 0.00 C ATOM 1268 CD LYS A 88 69.998 -27.875 -54.355 1.00 0.00 C ATOM 1269 CE LYS A 88 68.563 -27.588 -54.767 1.00 0.00 C ATOM 1270 NZ LYS A 88 67.640 -28.685 -54.365 1.00 0.00 N ATOM 0 H LYS A 88 73.749 -26.414 -56.801 1.00 0.00 H new ATOM 0 HA LYS A 88 71.546 -25.013 -55.694 1.00 0.00 H new ATOM 0 HB2 LYS A 88 73.095 -27.515 -55.161 1.00 0.00 H new ATOM 0 HB3 LYS A 88 72.179 -26.867 -53.815 1.00 0.00 H new ATOM 0 HG2 LYS A 88 70.503 -26.827 -56.159 1.00 0.00 H new ATOM 0 HG3 LYS A 88 71.234 -28.414 -56.025 1.00 0.00 H new ATOM 0 HD2 LYS A 88 70.101 -28.931 -54.104 1.00 0.00 H new ATOM 0 HD3 LYS A 88 70.240 -27.308 -53.456 1.00 0.00 H new ATOM 0 HE2 LYS A 88 68.235 -26.653 -54.313 1.00 0.00 H new ATOM 0 HE3 LYS A 88 68.516 -27.451 -55.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 66.672 -28.451 -54.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 67.937 -29.573 -54.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 67.665 -28.799 -53.332 1.00 0.00 H new ATOM 1284 N LEU A 89 74.436 -24.773 -54.134 1.00 0.00 N ATOM 1285 CA LEU A 89 75.160 -24.024 -53.113 1.00 0.00 C ATOM 1286 C LEU A 89 74.954 -22.523 -53.289 1.00 0.00 C ATOM 1287 O LEU A 89 74.565 -21.825 -52.354 1.00 0.00 O ATOM 1288 CB LEU A 89 76.652 -24.356 -53.171 1.00 0.00 C ATOM 1289 CG LEU A 89 77.253 -24.973 -51.908 1.00 0.00 C ATOM 1290 CD1 LEU A 89 76.871 -24.157 -50.682 1.00 0.00 C ATOM 1291 CD2 LEU A 89 76.799 -26.417 -51.752 1.00 0.00 C ATOM 0 H LEU A 89 75.017 -25.404 -54.686 1.00 0.00 H new ATOM 0 HA LEU A 89 74.767 -24.314 -52.138 1.00 0.00 H new ATOM 0 HB2 LEU A 89 76.819 -25.043 -54.001 1.00 0.00 H new ATOM 0 HB3 LEU A 89 77.199 -23.441 -53.399 1.00 0.00 H new ATOM 0 HG LEU A 89 78.339 -24.963 -52.003 1.00 0.00 H new ATOM 0 HD11 LEU A 89 77.307 -24.611 -49.792 1.00 0.00 H new ATOM 0 HD12 LEU A 89 77.246 -23.139 -50.791 1.00 0.00 H new ATOM 0 HD13 LEU A 89 75.786 -24.135 -50.583 1.00 0.00 H new ATOM 0 HD21 LEU A 89 77.236 -26.840 -50.848 1.00 0.00 H new ATOM 0 HD22 LEU A 89 75.712 -26.451 -51.679 1.00 0.00 H new ATOM 0 HD23 LEU A 89 77.123 -26.996 -52.617 1.00 0.00 H new ATOM 1303 N ASN A 90 75.216 -22.033 -54.497 1.00 0.00 N ATOM 1304 CA ASN A 90 75.057 -20.614 -54.797 1.00 0.00 C ATOM 1305 C ASN A 90 73.657 -20.134 -54.429 1.00 0.00 C ATOM 1306 O ASN A 90 73.463 -18.972 -54.069 1.00 0.00 O ATOM 1307 CB ASN A 90 75.325 -20.353 -56.280 1.00 0.00 C ATOM 1308 CG ASN A 90 76.128 -19.086 -56.508 1.00 0.00 C ATOM 1309 OD1 ASN A 90 76.012 -18.120 -55.754 1.00 0.00 O ATOM 1310 ND2 ASN A 90 76.949 -19.086 -57.552 1.00 0.00 N ATOM 0 H ASN A 90 75.539 -22.597 -55.283 1.00 0.00 H new ATOM 0 HA ASN A 90 75.780 -20.058 -54.200 1.00 0.00 H new ATOM 0 HB2 ASN A 90 75.862 -21.201 -56.704 1.00 0.00 H new ATOM 0 HB3 ASN A 90 74.376 -20.279 -56.810 1.00 0.00 H new ATOM 0 HD21 ASN A 90 77.515 -18.263 -57.755 1.00 0.00 H new ATOM 0 HD22 ASN A 90 77.013 -19.910 -58.150 1.00 0.00 H new ATOM 1317 N ASP A 91 72.685 -21.035 -54.521 1.00 0.00 N ATOM 1318 CA ASP A 91 71.303 -20.704 -54.196 1.00 0.00 C ATOM 1319 C ASP A 91 71.146 -20.426 -52.704 1.00 0.00 C ATOM 1320 O ASP A 91 70.473 -19.476 -52.307 1.00 0.00 O ATOM 1321 CB ASP A 91 70.371 -21.842 -54.616 1.00 0.00 C ATOM 1322 CG ASP A 91 69.380 -21.416 -55.681 1.00 0.00 C ATOM 1323 OD1 ASP A 91 68.503 -20.581 -55.376 1.00 0.00 O ATOM 1324 OD2 ASP A 91 69.482 -21.916 -56.821 1.00 0.00 O ATOM 0 H ASP A 91 72.829 -22.000 -54.818 1.00 0.00 H new ATOM 0 HA ASP A 91 71.033 -19.802 -54.745 1.00 0.00 H new ATOM 0 HB2 ASP A 91 70.966 -22.675 -54.990 1.00 0.00 H new ATOM 0 HB3 ASP A 91 69.828 -22.204 -53.743 1.00 0.00 H new ATOM 1329 N ALA A 92 71.772 -21.263 -51.883 1.00 0.00 N ATOM 1330 CA ALA A 92 71.703 -21.107 -50.435 1.00 0.00 C ATOM 1331 C ALA A 92 72.472 -19.872 -49.979 1.00 0.00 C ATOM 1332 O ALA A 92 72.084 -19.207 -49.018 1.00 0.00 O ATOM 1333 CB ALA A 92 72.241 -22.352 -49.745 1.00 0.00 C ATOM 0 H ALA A 92 72.332 -22.056 -52.196 1.00 0.00 H new ATOM 0 HA ALA A 92 70.657 -20.974 -50.157 1.00 0.00 H new ATOM 0 HB1 ALA A 92 72.184 -22.222 -48.664 1.00 0.00 H new ATOM 0 HB2 ALA A 92 71.646 -23.217 -50.039 1.00 0.00 H new ATOM 0 HB3 ALA A 92 73.279 -22.510 -50.037 1.00 0.00 H new ATOM 1339 N VAL A 93 73.564 -19.571 -50.674 1.00 0.00 N ATOM 1340 CA VAL A 93 74.388 -18.414 -50.340 1.00 0.00 C ATOM 1341 C VAL A 93 73.613 -17.115 -50.529 1.00 0.00 C ATOM 1342 O VAL A 93 73.530 -16.292 -49.618 1.00 0.00 O ATOM 1343 CB VAL A 93 75.665 -18.368 -51.199 1.00 0.00 C ATOM 1344 CG1 VAL A 93 76.642 -17.341 -50.648 1.00 0.00 C ATOM 1345 CG2 VAL A 93 76.309 -19.744 -51.271 1.00 0.00 C ATOM 0 H VAL A 93 73.899 -20.111 -51.471 1.00 0.00 H new ATOM 0 HA VAL A 93 74.669 -18.517 -49.292 1.00 0.00 H new ATOM 0 HB VAL A 93 75.391 -18.068 -52.210 1.00 0.00 H new ATOM 0 HG11 VAL A 93 77.538 -17.323 -51.268 1.00 0.00 H new ATOM 0 HG12 VAL A 93 76.176 -16.356 -50.654 1.00 0.00 H new ATOM 0 HG13 VAL A 93 76.913 -17.608 -49.626 1.00 0.00 H new ATOM 0 HG21 VAL A 93 77.210 -19.692 -51.882 1.00 0.00 H new ATOM 0 HG22 VAL A 93 76.570 -20.076 -50.266 1.00 0.00 H new ATOM 0 HG23 VAL A 93 75.609 -20.451 -51.716 1.00 0.00 H new ATOM 1355 N GLU A 94 73.047 -16.938 -51.719 1.00 0.00 N ATOM 1356 CA GLU A 94 72.279 -15.738 -52.028 1.00 0.00 C ATOM 1357 C GLU A 94 71.194 -15.502 -50.982 1.00 0.00 C ATOM 1358 O GLU A 94 70.791 -14.365 -50.735 1.00 0.00 O ATOM 1359 CB GLU A 94 71.648 -15.853 -53.417 1.00 0.00 C ATOM 1360 CG GLU A 94 71.302 -14.511 -54.042 1.00 0.00 C ATOM 1361 CD GLU A 94 71.935 -14.323 -55.407 1.00 0.00 C ATOM 1362 OE1 GLU A 94 71.452 -14.945 -56.376 1.00 0.00 O ATOM 1363 OE2 GLU A 94 72.914 -13.554 -55.506 1.00 0.00 O ATOM 0 H GLU A 94 73.106 -17.610 -52.484 1.00 0.00 H new ATOM 0 HA GLU A 94 72.961 -14.888 -52.016 1.00 0.00 H new ATOM 0 HB2 GLU A 94 72.335 -16.385 -54.076 1.00 0.00 H new ATOM 0 HB3 GLU A 94 70.743 -16.456 -53.347 1.00 0.00 H new ATOM 0 HG2 GLU A 94 70.219 -14.425 -54.133 1.00 0.00 H new ATOM 0 HG3 GLU A 94 71.631 -13.710 -53.380 1.00 0.00 H new ATOM 1370 N TYR A 95 70.726 -16.584 -50.370 1.00 0.00 N ATOM 1371 CA TYR A 95 69.685 -16.496 -49.353 1.00 0.00 C ATOM 1372 C TYR A 95 70.257 -15.994 -48.030 1.00 0.00 C ATOM 1373 O TYR A 95 69.820 -14.973 -47.499 1.00 0.00 O ATOM 1374 CB TYR A 95 69.024 -17.861 -49.150 1.00 0.00 C ATOM 1375 CG TYR A 95 67.532 -17.783 -48.918 1.00 0.00 C ATOM 1376 CD1 TYR A 95 66.677 -17.333 -49.917 1.00 0.00 C ATOM 1377 CD2 TYR A 95 66.978 -18.159 -47.701 1.00 0.00 C ATOM 1378 CE1 TYR A 95 65.313 -17.260 -49.709 1.00 0.00 C ATOM 1379 CE2 TYR A 95 65.615 -18.091 -47.485 1.00 0.00 C ATOM 1380 CZ TYR A 95 64.787 -17.640 -48.492 1.00 0.00 C ATOM 1381 OH TYR A 95 63.429 -17.569 -48.282 1.00 0.00 O ATOM 0 H TYR A 95 71.051 -17.532 -50.560 1.00 0.00 H new ATOM 0 HA TYR A 95 68.935 -15.784 -49.698 1.00 0.00 H new ATOM 0 HB2 TYR A 95 69.215 -18.482 -50.025 1.00 0.00 H new ATOM 0 HB3 TYR A 95 69.490 -18.358 -48.299 1.00 0.00 H new ATOM 0 HD1 TYR A 95 67.085 -17.036 -50.872 1.00 0.00 H new ATOM 0 HD2 TYR A 95 67.624 -18.511 -46.910 1.00 0.00 H new ATOM 0 HE1 TYR A 95 64.662 -16.907 -50.495 1.00 0.00 H new ATOM 0 HE2 TYR A 95 65.200 -18.389 -46.533 1.00 0.00 H new ATOM 0 HH TYR A 95 63.222 -17.874 -47.374 1.00 0.00 H new ATOM 1391 N VAL A 96 71.239 -16.719 -47.504 1.00 0.00 N ATOM 1392 CA VAL A 96 71.873 -16.348 -46.245 1.00 0.00 C ATOM 1393 C VAL A 96 72.556 -14.989 -46.353 1.00 0.00 C ATOM 1394 O VAL A 96 72.252 -14.068 -45.595 1.00 0.00 O ATOM 1395 CB VAL A 96 72.912 -17.398 -45.809 1.00 0.00 C ATOM 1396 CG1 VAL A 96 73.370 -17.136 -44.382 1.00 0.00 C ATOM 1397 CG2 VAL A 96 72.340 -18.801 -45.945 1.00 0.00 C ATOM 0 H VAL A 96 71.613 -17.567 -47.931 1.00 0.00 H new ATOM 0 HA VAL A 96 71.083 -16.296 -45.496 1.00 0.00 H new ATOM 0 HB VAL A 96 73.780 -17.319 -46.464 1.00 0.00 H new ATOM 0 HG11 VAL A 96 74.104 -17.888 -44.092 1.00 0.00 H new ATOM 0 HG12 VAL A 96 73.821 -16.146 -44.321 1.00 0.00 H new ATOM 0 HG13 VAL A 96 72.513 -17.186 -43.710 1.00 0.00 H new ATOM 0 HG21 VAL A 96 73.087 -19.530 -45.633 1.00 0.00 H new ATOM 0 HG22 VAL A 96 71.455 -18.896 -45.316 1.00 0.00 H new ATOM 0 HG23 VAL A 96 72.067 -18.983 -46.984 1.00 0.00 H new ATOM 1407 N SER A 97 73.480 -14.870 -47.302 1.00 0.00 N ATOM 1408 CA SER A 97 74.208 -13.624 -47.508 1.00 0.00 C ATOM 1409 C SER A 97 73.251 -12.483 -47.836 1.00 0.00 C ATOM 1410 O SER A 97 73.527 -11.321 -47.539 1.00 0.00 O ATOM 1411 CB SER A 97 75.231 -13.787 -48.634 1.00 0.00 C ATOM 1412 OG SER A 97 76.255 -12.813 -48.537 1.00 0.00 O ATOM 0 H SER A 97 73.742 -15.622 -47.940 1.00 0.00 H new ATOM 0 HA SER A 97 74.731 -13.381 -46.583 1.00 0.00 H new ATOM 0 HB2 SER A 97 75.668 -14.785 -48.591 1.00 0.00 H new ATOM 0 HB3 SER A 97 74.732 -13.699 -49.599 1.00 0.00 H new ATOM 0 HG SER A 97 76.897 -12.939 -49.267 1.00 0.00 H new ATOM 1418 N GLY A 98 72.122 -12.823 -48.451 1.00 0.00 N ATOM 1419 CA GLY A 98 71.140 -11.817 -48.810 1.00 0.00 C ATOM 1420 C GLY A 98 70.403 -11.270 -47.603 1.00 0.00 C ATOM 1421 O GLY A 98 69.910 -10.143 -47.628 1.00 0.00 O ATOM 0 H GLY A 98 71.870 -13.778 -48.707 1.00 0.00 H new ATOM 0 HA2 GLY A 98 71.637 -10.998 -49.330 1.00 0.00 H new ATOM 0 HA3 GLY A 98 70.421 -12.248 -49.507 1.00 0.00 H new ATOM 1425 N ARG A 99 70.326 -12.072 -46.546 1.00 0.00 N ATOM 1426 CA ARG A 99 69.640 -11.662 -45.326 1.00 0.00 C ATOM 1427 C ARG A 99 70.532 -10.760 -44.478 1.00 0.00 C ATOM 1428 O ARG A 99 70.087 -10.188 -43.483 1.00 0.00 O ATOM 1429 CB ARG A 99 69.221 -12.890 -44.515 1.00 0.00 C ATOM 1430 CG ARG A 99 67.910 -12.707 -43.768 1.00 0.00 C ATOM 1431 CD ARG A 99 67.729 -13.767 -42.692 1.00 0.00 C ATOM 1432 NE ARG A 99 67.358 -15.062 -43.256 1.00 0.00 N ATOM 1433 CZ ARG A 99 66.124 -15.372 -43.635 1.00 0.00 C ATOM 1434 NH1 ARG A 99 65.146 -14.484 -43.511 1.00 0.00 N ATOM 1435 NH2 ARG A 99 65.864 -16.571 -44.139 1.00 0.00 N ATOM 0 H ARG A 99 70.729 -13.008 -46.510 1.00 0.00 H new ATOM 0 HA ARG A 99 68.750 -11.101 -45.610 1.00 0.00 H new ATOM 0 HB2 ARG A 99 69.131 -13.745 -45.186 1.00 0.00 H new ATOM 0 HB3 ARG A 99 70.008 -13.128 -43.799 1.00 0.00 H new ATOM 0 HG2 ARG A 99 67.884 -11.717 -43.313 1.00 0.00 H new ATOM 0 HG3 ARG A 99 67.079 -12.756 -44.472 1.00 0.00 H new ATOM 0 HD2 ARG A 99 68.655 -13.870 -42.126 1.00 0.00 H new ATOM 0 HD3 ARG A 99 66.960 -13.444 -41.990 1.00 0.00 H new ATOM 0 HE ARG A 99 68.087 -15.767 -43.365 1.00 0.00 H new ATOM 0 HH11 ARG A 99 65.341 -13.561 -43.124 1.00 0.00 H new ATOM 0 HH12 ARG A 99 64.199 -14.725 -43.803 1.00 0.00 H new ATOM 0 HH21 ARG A 99 66.613 -17.257 -44.236 1.00 0.00 H new ATOM 0 HH22 ARG A 99 64.915 -16.807 -44.430 1.00 0.00 H new ATOM 1449 N VAL A 100 71.794 -10.638 -44.879 1.00 0.00 N ATOM 1450 CA VAL A 100 72.748 -9.805 -44.157 1.00 0.00 C ATOM 1451 C VAL A 100 72.203 -8.397 -43.951 1.00 0.00 C ATOM 1452 O VAL A 100 72.555 -7.718 -42.985 1.00 0.00 O ATOM 1453 CB VAL A 100 74.094 -9.719 -44.901 1.00 0.00 C ATOM 1454 CG1 VAL A 100 73.970 -8.826 -46.126 1.00 0.00 C ATOM 1455 CG2 VAL A 100 75.186 -9.214 -43.970 1.00 0.00 C ATOM 0 H VAL A 100 72.179 -11.106 -45.700 1.00 0.00 H new ATOM 0 HA VAL A 100 72.907 -10.275 -43.187 1.00 0.00 H new ATOM 0 HB VAL A 100 74.369 -10.719 -45.236 1.00 0.00 H new ATOM 0 HG11 VAL A 100 74.930 -8.777 -46.639 1.00 0.00 H new ATOM 0 HG12 VAL A 100 73.219 -9.236 -46.801 1.00 0.00 H new ATOM 0 HG13 VAL A 100 73.672 -7.824 -45.817 1.00 0.00 H new ATOM 0 HG21 VAL A 100 76.130 -9.160 -44.512 1.00 0.00 H new ATOM 0 HG22 VAL A 100 74.921 -8.223 -43.602 1.00 0.00 H new ATOM 0 HG23 VAL A 100 75.291 -9.897 -43.127 1.00 0.00 H new