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) 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 91:sc= 0.0912 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 77.276 -41.711 -59.454 1.00 0.00 N ATOM 1102 CA GLN A 77 76.265 -41.112 -58.591 1.00 0.00 C ATOM 1103 C GLN A 77 76.790 -39.835 -57.942 1.00 0.00 C ATOM 1104 O GLN A 77 76.042 -38.881 -57.732 1.00 0.00 O ATOM 1105 CB GLN A 77 75.831 -42.105 -57.512 1.00 0.00 C ATOM 1106 CG GLN A 77 75.472 -43.478 -58.058 1.00 0.00 C ATOM 1107 CD GLN A 77 74.863 -44.384 -57.006 1.00 0.00 C ATOM 1108 OE1 GLN A 77 75.466 -45.380 -56.604 1.00 0.00 O ATOM 1109 NE2 GLN A 77 73.663 -44.042 -56.553 1.00 0.00 N ATOM 0 HA GLN A 77 75.403 -40.857 -59.207 1.00 0.00 H new ATOM 0 HB2 GLN A 77 76.635 -42.212 -56.784 1.00 0.00 H new ATOM 0 HB3 GLN A 77 74.971 -41.698 -56.980 1.00 0.00 H new ATOM 0 HG2 GLN A 77 74.770 -43.364 -58.884 1.00 0.00 H new ATOM 0 HG3 GLN A 77 76.368 -43.949 -58.463 1.00 0.00 H new ATOM 0 HE21 GLN A 77 73.200 -43.208 -56.914 1.00 0.00 H new ATOM 0 HE22 GLN A 77 73.204 -44.613 -55.843 1.00 0.00 H new ATOM 1118 N ALA A 78 78.081 -39.826 -57.627 1.00 0.00 N ATOM 1119 CA ALA A 78 78.706 -38.666 -57.003 1.00 0.00 C ATOM 1120 C ALA A 78 78.884 -37.532 -58.007 1.00 0.00 C ATOM 1121 O ALA A 78 78.610 -36.371 -57.701 1.00 0.00 O ATOM 1122 CB ALA A 78 80.048 -39.052 -56.398 1.00 0.00 C ATOM 0 H ALA A 78 78.714 -40.608 -57.793 1.00 0.00 H new ATOM 0 HA ALA A 78 78.049 -38.313 -56.208 1.00 0.00 H new ATOM 0 HB1 ALA A 78 80.504 -38.177 -55.935 1.00 0.00 H new ATOM 0 HB2 ALA A 78 79.898 -39.825 -55.644 1.00 0.00 H new ATOM 0 HB3 ALA A 78 80.704 -39.432 -57.181 1.00 0.00 H new ATOM 1128 N ARG A 79 79.344 -37.875 -59.206 1.00 0.00 N ATOM 1129 CA ARG A 79 79.559 -36.884 -60.254 1.00 0.00 C ATOM 1130 C ARG A 79 78.251 -36.193 -60.626 1.00 0.00 C ATOM 1131 O ARG A 79 78.233 -35.003 -60.940 1.00 0.00 O ATOM 1132 CB ARG A 79 80.169 -37.545 -61.491 1.00 0.00 C ATOM 1133 CG ARG A 79 81.513 -36.959 -61.894 1.00 0.00 C ATOM 1134 CD ARG A 79 81.814 -37.212 -63.363 1.00 0.00 C ATOM 1135 NE ARG A 79 83.189 -37.657 -63.571 1.00 0.00 N ATOM 1136 CZ ARG A 79 84.248 -36.874 -63.401 1.00 0.00 C ATOM 1137 NH1 ARG A 79 84.091 -35.614 -63.020 1.00 0.00 N ATOM 1138 NH2 ARG A 79 85.469 -37.352 -63.610 1.00 0.00 N ATOM 0 H ARG A 79 79.575 -38.831 -59.476 1.00 0.00 H new ATOM 0 HA ARG A 79 80.250 -36.132 -59.873 1.00 0.00 H new ATOM 0 HB2 ARG A 79 80.289 -38.611 -61.301 1.00 0.00 H new ATOM 0 HB3 ARG A 79 79.474 -37.447 -62.325 1.00 0.00 H new ATOM 0 HG2 ARG A 79 81.516 -35.886 -61.701 1.00 0.00 H new ATOM 0 HG3 ARG A 79 82.300 -37.396 -61.280 1.00 0.00 H new ATOM 0 HD2 ARG A 79 81.127 -37.965 -63.749 1.00 0.00 H new ATOM 0 HD3 ARG A 79 81.639 -36.299 -63.932 1.00 0.00 H new ATOM 0 HE ARG A 79 83.345 -38.622 -63.863 1.00 0.00 H new ATOM 0 HH11 ARG A 79 83.155 -35.243 -62.857 1.00 0.00 H new ATOM 0 HH12 ARG A 79 84.906 -35.015 -62.890 1.00 0.00 H new ATOM 0 HH21 ARG A 79 85.594 -38.321 -63.901 1.00 0.00 H new ATOM 0 HH22 ARG A 79 86.282 -36.750 -63.479 1.00 0.00 H new ATOM 1152 N ASP A 80 77.158 -36.948 -60.589 1.00 0.00 N ATOM 1153 CA ASP A 80 75.845 -36.408 -60.921 1.00 0.00 C ATOM 1154 C ASP A 80 75.406 -35.371 -59.892 1.00 0.00 C ATOM 1155 O ASP A 80 74.942 -34.287 -60.246 1.00 0.00 O ATOM 1156 CB ASP A 80 74.812 -37.534 -61.001 1.00 0.00 C ATOM 1157 CG ASP A 80 73.845 -37.351 -62.154 1.00 0.00 C ATOM 1158 OD1 ASP A 80 74.295 -36.957 -63.250 1.00 0.00 O ATOM 1159 OD2 ASP A 80 72.636 -37.602 -61.960 1.00 0.00 O ATOM 0 H ASP A 80 77.156 -37.935 -60.333 1.00 0.00 H new ATOM 0 HA ASP A 80 75.916 -35.920 -61.893 1.00 0.00 H new ATOM 0 HB2 ASP A 80 75.327 -38.488 -61.110 1.00 0.00 H new ATOM 0 HB3 ASP A 80 74.254 -37.578 -60.066 1.00 0.00 H new ATOM 1164 N TYR A 81 75.556 -35.712 -58.617 1.00 0.00 N ATOM 1165 CA TYR A 81 75.172 -34.812 -57.535 1.00 0.00 C ATOM 1166 C TYR A 81 76.162 -33.657 -57.410 1.00 0.00 C ATOM 1167 O TYR A 81 75.812 -32.573 -56.946 1.00 0.00 O ATOM 1168 CB TYR A 81 75.093 -35.575 -56.212 1.00 0.00 C ATOM 1169 CG TYR A 81 74.080 -35.005 -55.244 1.00 0.00 C ATOM 1170 CD1 TYR A 81 72.745 -34.872 -55.604 1.00 0.00 C ATOM 1171 CD2 TYR A 81 74.459 -34.599 -53.971 1.00 0.00 C ATOM 1172 CE1 TYR A 81 71.817 -34.351 -54.723 1.00 0.00 C ATOM 1173 CE2 TYR A 81 73.538 -34.079 -53.083 1.00 0.00 C ATOM 1174 CZ TYR A 81 72.218 -33.957 -53.464 1.00 0.00 C ATOM 1175 OH TYR A 81 71.297 -33.437 -52.583 1.00 0.00 O ATOM 0 H TYR A 81 75.940 -36.604 -58.307 1.00 0.00 H new ATOM 0 HA TYR A 81 74.190 -34.402 -57.769 1.00 0.00 H new ATOM 0 HB2 TYR A 81 74.842 -36.616 -56.417 1.00 0.00 H new ATOM 0 HB3 TYR A 81 76.076 -35.571 -55.741 1.00 0.00 H new ATOM 0 HD1 TYR A 81 72.427 -35.181 -56.589 1.00 0.00 H new ATOM 0 HD2 TYR A 81 75.492 -34.692 -53.670 1.00 0.00 H new ATOM 0 HE1 TYR A 81 70.783 -34.253 -55.019 1.00 0.00 H new ATOM 0 HE2 TYR A 81 73.849 -33.770 -52.096 1.00 0.00 H new ATOM 0 HH TYR A 81 71.742 -33.210 -51.740 1.00 0.00 H new ATOM 1185 N MET A 82 77.400 -33.900 -57.829 1.00 0.00 N ATOM 1186 CA MET A 82 78.441 -32.881 -57.767 1.00 0.00 C ATOM 1187 C MET A 82 78.024 -31.630 -58.534 1.00 0.00 C ATOM 1188 O MET A 82 77.907 -30.548 -57.959 1.00 0.00 O ATOM 1189 CB MET A 82 79.753 -33.426 -58.333 1.00 0.00 C ATOM 1190 CG MET A 82 80.692 -33.975 -57.270 1.00 0.00 C ATOM 1191 SD MET A 82 82.245 -33.064 -57.178 1.00 0.00 S ATOM 1192 CE MET A 82 81.863 -31.874 -55.895 1.00 0.00 C ATOM 0 H MET A 82 77.706 -34.793 -58.215 1.00 0.00 H new ATOM 0 HA MET A 82 78.589 -32.612 -56.721 1.00 0.00 H new ATOM 0 HB2 MET A 82 79.529 -34.215 -59.051 1.00 0.00 H new ATOM 0 HB3 MET A 82 80.261 -32.632 -58.880 1.00 0.00 H new ATOM 0 HG2 MET A 82 80.197 -33.940 -56.300 1.00 0.00 H new ATOM 0 HG3 MET A 82 80.902 -35.023 -57.483 1.00 0.00 H new ATOM 0 HE1 MET A 82 82.729 -31.235 -55.722 1.00 0.00 H new ATOM 0 HE2 MET A 82 81.016 -31.262 -56.207 1.00 0.00 H new ATOM 0 HE3 MET A 82 81.611 -32.400 -54.974 1.00 0.00 H new ATOM 1202 N GLY A 83 77.801 -31.785 -59.835 1.00 0.00 N ATOM 1203 CA GLY A 83 77.400 -30.660 -60.659 1.00 0.00 C ATOM 1204 C GLY A 83 76.202 -29.924 -60.092 1.00 0.00 C ATOM 1205 O GLY A 83 76.052 -28.720 -60.295 1.00 0.00 O ATOM 0 H GLY A 83 77.891 -32.670 -60.334 1.00 0.00 H new ATOM 0 HA2 GLY A 83 78.236 -29.967 -60.755 1.00 0.00 H new ATOM 0 HA3 GLY A 83 77.163 -31.014 -61.662 1.00 0.00 H new ATOM 1209 N ALA A 84 75.346 -30.650 -59.381 1.00 0.00 N ATOM 1210 CA ALA A 84 74.155 -30.059 -58.782 1.00 0.00 C ATOM 1211 C ALA A 84 74.490 -29.360 -57.469 1.00 0.00 C ATOM 1212 O ALA A 84 73.829 -28.397 -57.081 1.00 0.00 O ATOM 1213 CB ALA A 84 73.092 -31.124 -58.559 1.00 0.00 C ATOM 0 H ALA A 84 75.455 -31.649 -59.205 1.00 0.00 H new ATOM 0 HA ALA A 84 73.765 -29.311 -59.472 1.00 0.00 H new ATOM 0 HB1 ALA A 84 72.209 -30.668 -58.111 1.00 0.00 H new ATOM 0 HB2 ALA A 84 72.823 -31.575 -59.514 1.00 0.00 H new ATOM 0 HB3 ALA A 84 73.481 -31.893 -57.892 1.00 0.00 H new ATOM 1219 N ALA A 85 75.521 -29.851 -56.789 1.00 0.00 N ATOM 1220 CA ALA A 85 75.944 -29.272 -55.520 1.00 0.00 C ATOM 1221 C ALA A 85 76.459 -27.850 -55.710 1.00 0.00 C ATOM 1222 O ALA A 85 76.397 -27.028 -54.794 1.00 0.00 O ATOM 1223 CB ALA A 85 77.013 -30.141 -54.874 1.00 0.00 C ATOM 0 H ALA A 85 76.078 -30.648 -57.096 1.00 0.00 H new ATOM 0 HA ALA A 85 75.077 -29.231 -54.861 1.00 0.00 H new ATOM 0 HB1 ALA A 85 77.320 -29.697 -53.927 1.00 0.00 H new ATOM 0 HB2 ALA A 85 76.611 -31.138 -54.694 1.00 0.00 H new ATOM 0 HB3 ALA A 85 77.875 -30.211 -55.538 1.00 0.00 H new ATOM 1229 N LYS A 86 76.968 -27.564 -56.903 1.00 0.00 N ATOM 1230 CA LYS A 86 77.493 -26.240 -57.215 1.00 0.00 C ATOM 1231 C LYS A 86 76.363 -25.225 -57.353 1.00 0.00 C ATOM 1232 O LYS A 86 76.277 -24.269 -56.581 1.00 0.00 O ATOM 1233 CB LYS A 86 78.313 -26.285 -58.506 1.00 0.00 C ATOM 1234 CG LYS A 86 79.308 -27.432 -58.555 1.00 0.00 C ATOM 1235 CD LYS A 86 79.952 -27.554 -59.926 1.00 0.00 C ATOM 1236 CE LYS A 86 80.817 -26.344 -60.245 1.00 0.00 C ATOM 1237 NZ LYS A 86 81.825 -26.646 -61.299 1.00 0.00 N ATOM 0 H LYS A 86 77.028 -28.232 -57.671 1.00 0.00 H new ATOM 0 HA LYS A 86 78.138 -25.930 -56.393 1.00 0.00 H new ATOM 0 HB2 LYS A 86 77.634 -26.367 -59.355 1.00 0.00 H new ATOM 0 HB3 LYS A 86 78.851 -25.344 -58.618 1.00 0.00 H new ATOM 0 HG2 LYS A 86 80.080 -27.277 -57.802 1.00 0.00 H new ATOM 0 HG3 LYS A 86 78.802 -28.365 -58.305 1.00 0.00 H new ATOM 0 HD2 LYS A 86 80.560 -28.458 -59.964 1.00 0.00 H new ATOM 0 HD3 LYS A 86 79.177 -27.659 -60.685 1.00 0.00 H new ATOM 0 HE2 LYS A 86 80.183 -25.521 -60.574 1.00 0.00 H new ATOM 0 HE3 LYS A 86 81.326 -26.012 -59.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 82.395 -25.797 -61.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 82.446 -27.415 -60.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 81.339 -26.938 -62.171 1.00 0.00 H new ATOM 1251 N SER A 87 75.499 -25.439 -58.340 1.00 0.00 N ATOM 1252 CA SER A 87 74.375 -24.541 -58.580 1.00 0.00 C ATOM 1253 C SER A 87 73.549 -24.354 -57.311 1.00 0.00 C ATOM 1254 O SER A 87 73.059 -23.259 -57.030 1.00 0.00 O ATOM 1255 CB SER A 87 73.491 -25.085 -59.703 1.00 0.00 C ATOM 1256 OG SER A 87 74.221 -25.955 -60.551 1.00 0.00 O ATOM 0 H SER A 87 75.556 -26.226 -58.986 1.00 0.00 H new ATOM 0 HA SER A 87 74.773 -23.572 -58.879 1.00 0.00 H new ATOM 0 HB2 SER A 87 72.641 -25.617 -59.276 1.00 0.00 H new ATOM 0 HB3 SER A 87 73.088 -24.257 -60.286 1.00 0.00 H new ATOM 0 HG SER A 87 74.142 -26.875 -60.222 1.00 0.00 H new ATOM 1262 N LYS A 88 73.396 -25.430 -56.548 1.00 0.00 N ATOM 1263 CA LYS A 88 72.630 -25.388 -55.308 1.00 0.00 C ATOM 1264 C LYS A 88 73.327 -24.516 -54.268 1.00 0.00 C ATOM 1265 O LYS A 88 72.682 -23.744 -53.558 1.00 0.00 O ATOM 1266 CB LYS A 88 72.435 -26.802 -54.756 1.00 0.00 C ATOM 1267 CG LYS A 88 71.143 -27.458 -55.210 1.00 0.00 C ATOM 1268 CD LYS A 88 70.251 -27.809 -54.030 1.00 0.00 C ATOM 1269 CE LYS A 88 68.786 -27.543 -54.340 1.00 0.00 C ATOM 1270 NZ LYS A 88 67.892 -28.544 -53.695 1.00 0.00 N ATOM 0 H LYS A 88 73.793 -26.344 -56.767 1.00 0.00 H new ATOM 0 HA LYS A 88 71.655 -24.953 -55.527 1.00 0.00 H new ATOM 0 HB2 LYS A 88 73.276 -27.423 -55.065 1.00 0.00 H new ATOM 0 HB3 LYS A 88 72.450 -26.763 -53.667 1.00 0.00 H new ATOM 0 HG2 LYS A 88 70.610 -26.787 -55.883 1.00 0.00 H new ATOM 0 HG3 LYS A 88 71.372 -28.361 -55.776 1.00 0.00 H new ATOM 0 HD2 LYS A 88 70.384 -28.860 -53.772 1.00 0.00 H new ATOM 0 HD3 LYS A 88 70.551 -27.226 -53.159 1.00 0.00 H new ATOM 0 HE2 LYS A 88 68.518 -26.543 -53.998 1.00 0.00 H new ATOM 0 HE3 LYS A 88 68.634 -27.562 -55.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 66.902 -28.328 -53.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 68.130 -29.496 -54.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 68.018 -28.508 -52.663 1.00 0.00 H new ATOM 1284 N LEU A 89 74.647 -24.645 -54.183 1.00 0.00 N ATOM 1285 CA LEU A 89 75.432 -23.868 -53.230 1.00 0.00 C ATOM 1286 C LEU A 89 75.200 -22.373 -53.425 1.00 0.00 C ATOM 1287 O LEU A 89 74.864 -21.659 -52.481 1.00 0.00 O ATOM 1288 CB LEU A 89 76.919 -24.189 -53.383 1.00 0.00 C ATOM 1289 CG LEU A 89 77.607 -24.783 -52.154 1.00 0.00 C ATOM 1290 CD1 LEU A 89 77.304 -23.951 -50.918 1.00 0.00 C ATOM 1291 CD2 LEU A 89 77.174 -26.227 -51.946 1.00 0.00 C ATOM 0 H LEU A 89 75.196 -25.280 -54.762 1.00 0.00 H new ATOM 0 HA LEU A 89 75.110 -24.139 -52.225 1.00 0.00 H new ATOM 0 HB2 LEU A 89 77.036 -24.886 -54.213 1.00 0.00 H new ATOM 0 HB3 LEU A 89 77.441 -23.273 -53.660 1.00 0.00 H new ATOM 0 HG LEU A 89 78.684 -24.768 -52.322 1.00 0.00 H new ATOM 0 HD11 LEU A 89 77.802 -24.389 -50.053 1.00 0.00 H new ATOM 0 HD12 LEU A 89 77.664 -22.933 -51.067 1.00 0.00 H new ATOM 0 HD13 LEU A 89 76.228 -23.933 -50.746 1.00 0.00 H new ATOM 0 HD21 LEU A 89 77.674 -26.634 -51.067 1.00 0.00 H new ATOM 0 HD22 LEU A 89 76.094 -26.266 -51.800 1.00 0.00 H new ATOM 0 HD23 LEU A 89 77.443 -26.817 -52.822 1.00 0.00 H new ATOM 1303 N ASN A 90 75.379 -21.907 -54.657 1.00 0.00 N ATOM 1304 CA ASN A 90 75.188 -20.497 -54.976 1.00 0.00 C ATOM 1305 C ASN A 90 73.777 -20.043 -54.612 1.00 0.00 C ATOM 1306 O ASN A 90 73.544 -18.865 -54.340 1.00 0.00 O ATOM 1307 CB ASN A 90 75.448 -20.249 -56.463 1.00 0.00 C ATOM 1308 CG ASN A 90 76.267 -18.996 -56.706 1.00 0.00 C ATOM 1309 OD1 ASN A 90 75.772 -17.879 -56.556 1.00 0.00 O ATOM 1310 ND2 ASN A 90 77.527 -19.177 -57.084 1.00 0.00 N ATOM 0 H ASN A 90 75.656 -22.485 -55.450 1.00 0.00 H new ATOM 0 HA ASN A 90 75.900 -19.918 -54.388 1.00 0.00 H new ATOM 0 HB2 ASN A 90 75.969 -21.108 -56.886 1.00 0.00 H new ATOM 0 HB3 ASN A 90 74.496 -20.164 -56.986 1.00 0.00 H new ATOM 0 HD21 ASN A 90 78.127 -18.371 -57.263 1.00 0.00 H new ATOM 0 HD22 ASN A 90 77.895 -20.122 -57.196 1.00 0.00 H new ATOM 1317 N ASP A 91 72.841 -20.985 -54.610 1.00 0.00 N ATOM 1318 CA ASP A 91 71.453 -20.684 -54.279 1.00 0.00 C ATOM 1319 C ASP A 91 71.288 -20.470 -52.777 1.00 0.00 C ATOM 1320 O ASP A 91 70.491 -19.638 -52.343 1.00 0.00 O ATOM 1321 CB ASP A 91 70.537 -21.814 -54.750 1.00 0.00 C ATOM 1322 CG ASP A 91 69.656 -21.400 -55.912 1.00 0.00 C ATOM 1323 OD1 ASP A 91 70.177 -20.766 -56.854 1.00 0.00 O ATOM 1324 OD2 ASP A 91 68.447 -21.709 -55.880 1.00 0.00 O ATOM 0 H ASP A 91 73.018 -21.964 -54.834 1.00 0.00 H new ATOM 0 HA ASP A 91 71.174 -19.764 -54.792 1.00 0.00 H new ATOM 0 HB2 ASP A 91 71.144 -22.670 -55.045 1.00 0.00 H new ATOM 0 HB3 ASP A 91 69.910 -22.139 -53.920 1.00 0.00 H new ATOM 1329 N ALA A 92 72.045 -21.226 -51.990 1.00 0.00 N ATOM 1330 CA ALA A 92 71.982 -21.119 -50.538 1.00 0.00 C ATOM 1331 C ALA A 92 72.678 -19.852 -50.051 1.00 0.00 C ATOM 1332 O ALA A 92 72.154 -19.132 -49.200 1.00 0.00 O ATOM 1333 CB ALA A 92 72.605 -22.347 -49.890 1.00 0.00 C ATOM 0 H ALA A 92 72.709 -21.920 -52.333 1.00 0.00 H new ATOM 0 HA ALA A 92 70.933 -21.062 -50.248 1.00 0.00 H new ATOM 0 HB1 ALA A 92 72.551 -22.253 -48.805 1.00 0.00 H new ATOM 0 HB2 ALA A 92 72.063 -23.239 -50.205 1.00 0.00 H new ATOM 0 HB3 ALA A 92 73.648 -22.430 -50.195 1.00 0.00 H new ATOM 1339 N VAL A 93 73.860 -19.585 -50.595 1.00 0.00 N ATOM 1340 CA VAL A 93 74.627 -18.404 -50.216 1.00 0.00 C ATOM 1341 C VAL A 93 73.825 -17.129 -50.450 1.00 0.00 C ATOM 1342 O VAL A 93 73.855 -16.208 -49.635 1.00 0.00 O ATOM 1343 CB VAL A 93 75.949 -18.317 -51.002 1.00 0.00 C ATOM 1344 CG1 VAL A 93 75.685 -18.370 -52.499 1.00 0.00 C ATOM 1345 CG2 VAL A 93 76.708 -17.052 -50.631 1.00 0.00 C ATOM 0 H VAL A 93 74.308 -20.170 -51.300 1.00 0.00 H new ATOM 0 HA VAL A 93 74.850 -18.500 -49.153 1.00 0.00 H new ATOM 0 HB VAL A 93 76.566 -19.175 -50.735 1.00 0.00 H new ATOM 0 HG11 VAL A 93 76.631 -18.307 -53.038 1.00 0.00 H new ATOM 0 HG12 VAL A 93 75.187 -19.307 -52.748 1.00 0.00 H new ATOM 0 HG13 VAL A 93 75.048 -17.533 -52.786 1.00 0.00 H new ATOM 0 HG21 VAL A 93 77.639 -17.007 -51.196 1.00 0.00 H new ATOM 0 HG22 VAL A 93 76.098 -16.180 -50.867 1.00 0.00 H new ATOM 0 HG23 VAL A 93 76.931 -17.061 -49.564 1.00 0.00 H new ATOM 1355 N GLU A 94 73.108 -17.084 -51.569 1.00 0.00 N ATOM 1356 CA GLU A 94 72.298 -15.921 -51.910 1.00 0.00 C ATOM 1357 C GLU A 94 71.182 -15.717 -50.889 1.00 0.00 C ATOM 1358 O GLU A 94 70.734 -14.593 -50.659 1.00 0.00 O ATOM 1359 CB GLU A 94 71.700 -16.081 -53.310 1.00 0.00 C ATOM 1360 CG GLU A 94 70.788 -14.936 -53.716 1.00 0.00 C ATOM 1361 CD GLU A 94 70.017 -15.228 -54.989 1.00 0.00 C ATOM 1362 OE1 GLU A 94 69.490 -16.352 -55.119 1.00 0.00 O ATOM 1363 OE2 GLU A 94 69.940 -14.331 -55.854 1.00 0.00 O ATOM 0 H GLU A 94 73.072 -17.839 -52.254 1.00 0.00 H new ATOM 0 HA GLU A 94 72.944 -15.043 -51.897 1.00 0.00 H new ATOM 0 HB2 GLU A 94 72.510 -16.164 -54.035 1.00 0.00 H new ATOM 0 HB3 GLU A 94 71.138 -17.014 -53.352 1.00 0.00 H new ATOM 0 HG2 GLU A 94 70.085 -14.732 -52.908 1.00 0.00 H new ATOM 0 HG3 GLU A 94 71.384 -14.034 -53.855 1.00 0.00 H new ATOM 1370 N TYR A 95 70.738 -16.811 -50.281 1.00 0.00 N ATOM 1371 CA TYR A 95 69.672 -16.754 -49.287 1.00 0.00 C ATOM 1372 C TYR A 95 70.200 -16.239 -47.952 1.00 0.00 C ATOM 1373 O TYR A 95 69.672 -15.279 -47.391 1.00 0.00 O ATOM 1374 CB TYR A 95 69.045 -18.137 -49.101 1.00 0.00 C ATOM 1375 CG TYR A 95 67.744 -18.113 -48.331 1.00 0.00 C ATOM 1376 CD1 TYR A 95 67.737 -18.039 -46.943 1.00 0.00 C ATOM 1377 CD2 TYR A 95 66.523 -18.165 -48.990 1.00 0.00 C ATOM 1378 CE1 TYR A 95 66.551 -18.017 -46.235 1.00 0.00 C ATOM 1379 CE2 TYR A 95 65.332 -18.142 -48.291 1.00 0.00 C ATOM 1380 CZ TYR A 95 65.351 -18.069 -46.914 1.00 0.00 C ATOM 1381 OH TYR A 95 64.167 -18.048 -46.213 1.00 0.00 O ATOM 0 H TYR A 95 71.099 -17.748 -50.459 1.00 0.00 H new ATOM 0 HA TYR A 95 68.910 -16.063 -49.647 1.00 0.00 H new ATOM 0 HB2 TYR A 95 68.870 -18.582 -50.080 1.00 0.00 H new ATOM 0 HB3 TYR A 95 69.754 -18.781 -48.581 1.00 0.00 H new ATOM 0 HD1 TYR A 95 68.675 -17.998 -46.409 1.00 0.00 H new ATOM 0 HD2 TYR A 95 66.504 -18.224 -50.068 1.00 0.00 H new ATOM 0 HE1 TYR A 95 66.563 -17.959 -45.157 1.00 0.00 H new ATOM 0 HE2 TYR A 95 64.391 -18.181 -48.820 1.00 0.00 H new ATOM 0 HH TYR A 95 63.415 -18.090 -46.840 1.00 0.00 H new ATOM 1391 N VAL A 96 71.248 -16.884 -47.448 1.00 0.00 N ATOM 1392 CA VAL A 96 71.850 -16.492 -46.180 1.00 0.00 C ATOM 1393 C VAL A 96 72.515 -15.124 -46.287 1.00 0.00 C ATOM 1394 O VAL A 96 72.187 -14.202 -45.541 1.00 0.00 O ATOM 1395 CB VAL A 96 72.894 -17.523 -45.711 1.00 0.00 C ATOM 1396 CG1 VAL A 96 73.302 -17.253 -44.271 1.00 0.00 C ATOM 1397 CG2 VAL A 96 72.352 -18.936 -45.865 1.00 0.00 C ATOM 0 H VAL A 96 71.697 -17.681 -47.899 1.00 0.00 H new ATOM 0 HA VAL A 96 71.043 -16.445 -45.448 1.00 0.00 H new ATOM 0 HB VAL A 96 73.781 -17.428 -46.338 1.00 0.00 H new ATOM 0 HG11 VAL A 96 74.040 -17.991 -43.957 1.00 0.00 H new ATOM 0 HG12 VAL A 96 73.733 -16.255 -44.196 1.00 0.00 H new ATOM 0 HG13 VAL A 96 72.426 -17.319 -43.626 1.00 0.00 H new ATOM 0 HG21 VAL A 96 73.102 -19.652 -45.529 1.00 0.00 H new ATOM 0 HG22 VAL A 96 71.450 -19.047 -45.264 1.00 0.00 H new ATOM 0 HG23 VAL A 96 72.115 -19.123 -46.912 1.00 0.00 H new ATOM 1407 N SER A 97 73.453 -15.000 -47.221 1.00 0.00 N ATOM 1408 CA SER A 97 74.168 -13.746 -47.425 1.00 0.00 C ATOM 1409 C SER A 97 73.205 -12.629 -47.816 1.00 0.00 C ATOM 1410 O SER A 97 73.448 -11.457 -47.535 1.00 0.00 O ATOM 1411 CB SER A 97 75.238 -13.914 -48.505 1.00 0.00 C ATOM 1412 OG SER A 97 76.157 -12.836 -48.485 1.00 0.00 O ATOM 0 H SER A 97 73.735 -15.753 -47.848 1.00 0.00 H new ATOM 0 HA SER A 97 74.650 -13.474 -46.486 1.00 0.00 H new ATOM 0 HB2 SER A 97 75.770 -14.853 -48.351 1.00 0.00 H new ATOM 0 HB3 SER A 97 74.764 -13.974 -49.485 1.00 0.00 H new ATOM 0 HG SER A 97 76.831 -12.968 -49.184 1.00 0.00 H new ATOM 1418 N GLY A 98 72.108 -13.003 -48.469 1.00 0.00 N ATOM 1419 CA GLY A 98 71.124 -12.023 -48.890 1.00 0.00 C ATOM 1420 C GLY A 98 70.315 -11.479 -47.729 1.00 0.00 C ATOM 1421 O GLY A 98 69.797 -10.364 -47.793 1.00 0.00 O ATOM 0 H GLY A 98 71.884 -13.967 -48.714 1.00 0.00 H new ATOM 0 HA2 GLY A 98 71.629 -11.199 -49.395 1.00 0.00 H new ATOM 0 HA3 GLY A 98 70.451 -12.478 -49.617 1.00 0.00 H new ATOM 1425 N ARG A 99 70.205 -12.268 -46.665 1.00 0.00 N ATOM 1426 CA ARG A 99 69.451 -11.860 -45.486 1.00 0.00 C ATOM 1427 C ARG A 99 70.281 -10.933 -44.603 1.00 0.00 C ATOM 1428 O ARG A 99 69.776 -10.360 -43.638 1.00 0.00 O ATOM 1429 CB ARG A 99 69.012 -13.087 -44.685 1.00 0.00 C ATOM 1430 CG ARG A 99 67.661 -12.922 -44.009 1.00 0.00 C ATOM 1431 CD ARG A 99 67.260 -14.178 -43.250 1.00 0.00 C ATOM 1432 NE ARG A 99 65.879 -14.565 -43.522 1.00 0.00 N ATOM 1433 CZ ARG A 99 64.829 -14.004 -42.932 1.00 0.00 C ATOM 1434 NH1 ARG A 99 65.002 -13.037 -42.042 1.00 0.00 N ATOM 1435 NH2 ARG A 99 63.602 -14.411 -43.233 1.00 0.00 N ATOM 0 H ARG A 99 70.629 -13.193 -46.595 1.00 0.00 H new ATOM 0 HA ARG A 99 68.567 -11.318 -45.821 1.00 0.00 H new ATOM 0 HB2 ARG A 99 68.973 -13.950 -45.350 1.00 0.00 H new ATOM 0 HB3 ARG A 99 69.764 -13.303 -43.926 1.00 0.00 H new ATOM 0 HG2 ARG A 99 67.698 -12.077 -43.322 1.00 0.00 H new ATOM 0 HG3 ARG A 99 66.904 -12.691 -44.758 1.00 0.00 H new ATOM 0 HD2 ARG A 99 67.926 -14.996 -43.525 1.00 0.00 H new ATOM 0 HD3 ARG A 99 67.385 -14.010 -42.180 1.00 0.00 H new ATOM 0 HE ARG A 99 65.711 -15.306 -44.202 1.00 0.00 H new ATOM 0 HH11 ARG A 99 65.943 -12.721 -41.808 1.00 0.00 H new ATOM 0 HH12 ARG A 99 64.194 -12.608 -41.591 1.00 0.00 H new ATOM 0 HH21 ARG A 99 63.465 -15.155 -43.917 1.00 0.00 H new ATOM 0 HH22 ARG A 99 62.796 -13.980 -42.780 1.00 0.00 H new ATOM 1449 N VAL A 100 71.559 -10.792 -44.940 1.00 0.00 N ATOM 1450 CA VAL A 100 72.460 -9.935 -44.178 1.00 0.00 C ATOM 1451 C VAL A 100 71.879 -8.535 -44.013 1.00 0.00 C ATOM 1452 O VAL A 100 72.168 -7.842 -43.037 1.00 0.00 O ATOM 1453 CB VAL A 100 73.840 -9.829 -44.855 1.00 0.00 C ATOM 1454 CG1 VAL A 100 73.763 -8.948 -46.092 1.00 0.00 C ATOM 1455 CG2 VAL A 100 74.874 -9.297 -43.874 1.00 0.00 C ATOM 0 H VAL A 100 71.994 -11.260 -45.735 1.00 0.00 H new ATOM 0 HA VAL A 100 72.579 -10.394 -43.197 1.00 0.00 H new ATOM 0 HB VAL A 100 74.149 -10.826 -45.169 1.00 0.00 H new ATOM 0 HG11 VAL A 100 74.747 -8.885 -46.556 1.00 0.00 H new ATOM 0 HG12 VAL A 100 73.054 -9.377 -46.801 1.00 0.00 H new ATOM 0 HG13 VAL A 100 73.432 -7.949 -45.807 1.00 0.00 H new ATOM 0 HG21 VAL A 100 75.843 -9.228 -44.368 1.00 0.00 H new ATOM 0 HG22 VAL A 100 74.572 -8.308 -43.528 1.00 0.00 H new ATOM 0 HG23 VAL A 100 74.948 -9.973 -43.022 1.00 0.00 H new