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 X(o=0,f=-0.5) USER MOD Single : A 81 TYR OH : rot 180:sc= 0 USER MOD Single : A 82 MET CE :methyl 150:sc= -0.151 (180deg=-1.04) 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=-0.00124 X(o=-0.0012,f=-0.17) 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 76.879 -41.519 -59.883 1.00 0.00 N ATOM 1102 CA GLN A 77 76.153 -40.974 -58.743 1.00 0.00 C ATOM 1103 C GLN A 77 76.898 -39.787 -58.139 1.00 0.00 C ATOM 1104 O GLN A 77 76.283 -38.833 -57.664 1.00 0.00 O ATOM 1105 CB GLN A 77 75.945 -42.054 -57.680 1.00 0.00 C ATOM 1106 CG GLN A 77 75.381 -43.352 -58.235 1.00 0.00 C ATOM 1107 CD GLN A 77 75.003 -44.337 -57.145 1.00 0.00 C ATOM 1108 OE1 GLN A 77 75.570 -44.318 -56.052 1.00 0.00 O ATOM 1109 NE2 GLN A 77 74.041 -45.204 -57.438 1.00 0.00 N ATOM 0 HA GLN A 77 75.181 -40.629 -59.096 1.00 0.00 H new ATOM 0 HB2 GLN A 77 76.898 -42.260 -57.192 1.00 0.00 H new ATOM 0 HB3 GLN A 77 75.270 -41.673 -56.913 1.00 0.00 H new ATOM 0 HG2 GLN A 77 74.502 -43.132 -58.841 1.00 0.00 H new ATOM 0 HG3 GLN A 77 76.117 -43.811 -58.895 1.00 0.00 H new ATOM 0 HE21 GLN A 77 73.599 -45.184 -58.357 1.00 0.00 H new ATOM 0 HE22 GLN A 77 73.744 -45.890 -56.744 1.00 0.00 H new ATOM 1118 N ALA A 78 78.225 -39.854 -58.163 1.00 0.00 N ATOM 1119 CA ALA A 78 79.053 -38.785 -57.619 1.00 0.00 C ATOM 1120 C ALA A 78 79.041 -37.563 -58.532 1.00 0.00 C ATOM 1121 O ALA A 78 78.908 -36.431 -58.068 1.00 0.00 O ATOM 1122 CB ALA A 78 80.478 -39.275 -57.410 1.00 0.00 C ATOM 0 H ALA A 78 78.749 -40.637 -58.553 1.00 0.00 H new ATOM 0 HA ALA A 78 78.636 -38.491 -56.656 1.00 0.00 H new ATOM 0 HB1 ALA A 78 81.085 -38.466 -57.003 1.00 0.00 H new ATOM 0 HB2 ALA A 78 80.476 -40.113 -56.713 1.00 0.00 H new ATOM 0 HB3 ALA A 78 80.895 -39.598 -58.364 1.00 0.00 H new ATOM 1128 N ARG A 79 79.181 -37.800 -59.832 1.00 0.00 N ATOM 1129 CA ARG A 79 79.188 -36.719 -60.810 1.00 0.00 C ATOM 1130 C ARG A 79 77.876 -35.940 -60.768 1.00 0.00 C ATOM 1131 O ARG A 79 77.860 -34.722 -60.949 1.00 0.00 O ATOM 1132 CB ARG A 79 79.419 -37.275 -62.216 1.00 0.00 C ATOM 1133 CG ARG A 79 80.644 -36.698 -62.906 1.00 0.00 C ATOM 1134 CD ARG A 79 80.400 -35.274 -63.377 1.00 0.00 C ATOM 1135 NE ARG A 79 81.241 -34.923 -64.519 1.00 0.00 N ATOM 1136 CZ ARG A 79 81.087 -35.442 -65.732 1.00 0.00 C ATOM 1137 NH1 ARG A 79 80.129 -36.330 -65.960 1.00 0.00 N ATOM 1138 NH2 ARG A 79 81.892 -35.073 -66.720 1.00 0.00 N ATOM 0 H ARG A 79 79.291 -38.732 -60.233 1.00 0.00 H new ATOM 0 HA ARG A 79 80.002 -36.040 -60.558 1.00 0.00 H new ATOM 0 HB2 ARG A 79 79.523 -38.358 -62.156 1.00 0.00 H new ATOM 0 HB3 ARG A 79 78.539 -37.072 -62.827 1.00 0.00 H new ATOM 0 HG2 ARG A 79 81.491 -36.715 -62.220 1.00 0.00 H new ATOM 0 HG3 ARG A 79 80.911 -37.323 -63.758 1.00 0.00 H new ATOM 0 HD2 ARG A 79 79.351 -35.157 -63.650 1.00 0.00 H new ATOM 0 HD3 ARG A 79 80.595 -34.583 -62.557 1.00 0.00 H new ATOM 0 HE ARG A 79 81.987 -34.242 -64.377 1.00 0.00 H new ATOM 0 HH11 ARG A 79 79.508 -36.616 -65.203 1.00 0.00 H new ATOM 0 HH12 ARG A 79 80.013 -36.727 -66.892 1.00 0.00 H new ATOM 0 HH21 ARG A 79 82.630 -34.390 -66.548 1.00 0.00 H new ATOM 0 HH22 ARG A 79 81.773 -35.472 -67.651 1.00 0.00 H new ATOM 1152 N ASP A 80 76.780 -36.651 -60.530 1.00 0.00 N ATOM 1153 CA ASP A 80 75.463 -36.027 -60.464 1.00 0.00 C ATOM 1154 C ASP A 80 75.367 -35.086 -59.267 1.00 0.00 C ATOM 1155 O ASP A 80 74.921 -33.946 -59.395 1.00 0.00 O ATOM 1156 CB ASP A 80 74.373 -37.095 -60.377 1.00 0.00 C ATOM 1157 CG ASP A 80 73.147 -36.739 -61.195 1.00 0.00 C ATOM 1158 OD1 ASP A 80 72.257 -36.047 -60.658 1.00 0.00 O ATOM 1159 OD2 ASP A 80 73.077 -37.153 -62.371 1.00 0.00 O ATOM 0 H ASP A 80 76.777 -37.660 -60.379 1.00 0.00 H new ATOM 0 HA ASP A 80 75.318 -35.445 -61.374 1.00 0.00 H new ATOM 0 HB2 ASP A 80 74.773 -38.048 -60.724 1.00 0.00 H new ATOM 0 HB3 ASP A 80 74.084 -37.231 -59.335 1.00 0.00 H new ATOM 1164 N TYR A 81 75.788 -35.571 -58.104 1.00 0.00 N ATOM 1165 CA TYR A 81 75.746 -34.776 -56.883 1.00 0.00 C ATOM 1166 C TYR A 81 76.800 -33.673 -56.915 1.00 0.00 C ATOM 1167 O TYR A 81 76.643 -32.630 -56.281 1.00 0.00 O ATOM 1168 CB TYR A 81 75.963 -35.668 -55.660 1.00 0.00 C ATOM 1169 CG TYR A 81 75.009 -35.378 -54.523 1.00 0.00 C ATOM 1170 CD1 TYR A 81 74.922 -34.106 -53.970 1.00 0.00 C ATOM 1171 CD2 TYR A 81 74.196 -36.376 -53.999 1.00 0.00 C ATOM 1172 CE1 TYR A 81 74.053 -33.836 -52.931 1.00 0.00 C ATOM 1173 CE2 TYR A 81 73.324 -36.115 -52.961 1.00 0.00 C ATOM 1174 CZ TYR A 81 73.256 -34.844 -52.430 1.00 0.00 C ATOM 1175 OH TYR A 81 72.389 -34.581 -51.394 1.00 0.00 O ATOM 0 H TYR A 81 76.163 -36.512 -57.981 1.00 0.00 H new ATOM 0 HA TYR A 81 74.762 -34.312 -56.816 1.00 0.00 H new ATOM 0 HB2 TYR A 81 75.854 -36.711 -55.957 1.00 0.00 H new ATOM 0 HB3 TYR A 81 76.986 -35.542 -55.306 1.00 0.00 H new ATOM 0 HD1 TYR A 81 75.545 -33.315 -54.360 1.00 0.00 H new ATOM 0 HD2 TYR A 81 74.247 -37.373 -54.411 1.00 0.00 H new ATOM 0 HE1 TYR A 81 73.998 -32.842 -52.513 1.00 0.00 H new ATOM 0 HE2 TYR A 81 72.698 -36.902 -52.567 1.00 0.00 H new ATOM 0 HH TYR A 81 71.901 -35.398 -51.161 1.00 0.00 H new ATOM 1185 N MET A 82 77.875 -33.912 -57.660 1.00 0.00 N ATOM 1186 CA MET A 82 78.954 -32.939 -57.777 1.00 0.00 C ATOM 1187 C MET A 82 78.447 -31.634 -58.381 1.00 0.00 C ATOM 1188 O MET A 82 78.506 -30.581 -57.747 1.00 0.00 O ATOM 1189 CB MET A 82 80.088 -33.504 -58.635 1.00 0.00 C ATOM 1190 CG MET A 82 81.189 -34.170 -57.825 1.00 0.00 C ATOM 1191 SD MET A 82 82.782 -33.346 -58.009 1.00 0.00 S ATOM 1192 CE MET A 82 82.340 -31.659 -57.601 1.00 0.00 C ATOM 0 H MET A 82 78.021 -34.771 -58.191 1.00 0.00 H new ATOM 0 HA MET A 82 79.333 -32.732 -56.776 1.00 0.00 H new ATOM 0 HB2 MET A 82 79.675 -34.229 -59.337 1.00 0.00 H new ATOM 0 HB3 MET A 82 80.521 -32.698 -59.227 1.00 0.00 H new ATOM 0 HG2 MET A 82 80.907 -34.176 -56.772 1.00 0.00 H new ATOM 0 HG3 MET A 82 81.284 -35.210 -58.136 1.00 0.00 H new ATOM 0 HE1 MET A 82 83.198 -31.156 -57.155 1.00 0.00 H new ATOM 0 HE2 MET A 82 82.041 -31.132 -58.507 1.00 0.00 H new ATOM 0 HE3 MET A 82 81.512 -31.661 -56.892 1.00 0.00 H new ATOM 1202 N GLY A 83 77.948 -31.710 -59.611 1.00 0.00 N ATOM 1203 CA GLY A 83 77.438 -30.527 -60.280 1.00 0.00 C ATOM 1204 C GLY A 83 76.248 -29.923 -59.561 1.00 0.00 C ATOM 1205 O GLY A 83 75.953 -28.739 -59.722 1.00 0.00 O ATOM 0 H GLY A 83 77.888 -32.570 -60.156 1.00 0.00 H new ATOM 0 HA2 GLY A 83 78.231 -29.783 -60.351 1.00 0.00 H new ATOM 0 HA3 GLY A 83 77.150 -30.785 -61.299 1.00 0.00 H new ATOM 1209 N ALA A 84 75.561 -30.739 -58.768 1.00 0.00 N ATOM 1210 CA ALA A 84 74.396 -30.277 -58.023 1.00 0.00 C ATOM 1211 C ALA A 84 74.812 -29.571 -56.737 1.00 0.00 C ATOM 1212 O ALA A 84 74.111 -28.685 -56.249 1.00 0.00 O ATOM 1213 CB ALA A 84 73.473 -31.445 -57.711 1.00 0.00 C ATOM 0 H ALA A 84 75.791 -31.722 -58.625 1.00 0.00 H new ATOM 0 HA ALA A 84 73.859 -29.559 -58.643 1.00 0.00 H new ATOM 0 HB1 ALA A 84 72.607 -31.086 -57.154 1.00 0.00 H new ATOM 0 HB2 ALA A 84 73.141 -31.905 -58.642 1.00 0.00 H new ATOM 0 HB3 ALA A 84 74.009 -32.182 -57.113 1.00 0.00 H new ATOM 1219 N ALA A 85 75.957 -29.970 -56.192 1.00 0.00 N ATOM 1220 CA ALA A 85 76.467 -29.374 -54.963 1.00 0.00 C ATOM 1221 C ALA A 85 76.899 -27.930 -55.192 1.00 0.00 C ATOM 1222 O ALA A 85 76.643 -27.055 -54.364 1.00 0.00 O ATOM 1223 CB ALA A 85 77.627 -30.195 -54.420 1.00 0.00 C ATOM 0 H ALA A 85 76.549 -30.703 -56.582 1.00 0.00 H new ATOM 0 HA ALA A 85 75.662 -29.373 -54.228 1.00 0.00 H new ATOM 0 HB1 ALA A 85 77.998 -29.738 -53.502 1.00 0.00 H new ATOM 0 HB2 ALA A 85 77.288 -31.209 -54.209 1.00 0.00 H new ATOM 0 HB3 ALA A 85 78.428 -30.226 -55.159 1.00 0.00 H new ATOM 1229 N LYS A 86 77.557 -27.685 -56.320 1.00 0.00 N ATOM 1230 CA LYS A 86 78.026 -26.347 -56.659 1.00 0.00 C ATOM 1231 C LYS A 86 76.851 -25.406 -56.907 1.00 0.00 C ATOM 1232 O LYS A 86 76.841 -24.271 -56.429 1.00 0.00 O ATOM 1233 CB LYS A 86 78.923 -26.396 -57.897 1.00 0.00 C ATOM 1234 CG LYS A 86 78.270 -27.065 -59.095 1.00 0.00 C ATOM 1235 CD LYS A 86 79.247 -27.218 -60.249 1.00 0.00 C ATOM 1236 CE LYS A 86 78.643 -26.732 -61.558 1.00 0.00 C ATOM 1237 NZ LYS A 86 78.721 -25.250 -61.688 1.00 0.00 N ATOM 0 H LYS A 86 77.778 -28.397 -57.016 1.00 0.00 H new ATOM 0 HA LYS A 86 78.603 -25.967 -55.816 1.00 0.00 H new ATOM 0 HB2 LYS A 86 79.208 -25.380 -58.169 1.00 0.00 H new ATOM 0 HB3 LYS A 86 79.841 -26.929 -57.649 1.00 0.00 H new ATOM 0 HG2 LYS A 86 77.892 -28.045 -58.804 1.00 0.00 H new ATOM 0 HG3 LYS A 86 77.412 -26.476 -59.419 1.00 0.00 H new ATOM 0 HD2 LYS A 86 80.156 -26.655 -60.035 1.00 0.00 H new ATOM 0 HD3 LYS A 86 79.536 -28.265 -60.347 1.00 0.00 H new ATOM 0 HE2 LYS A 86 79.165 -27.198 -62.394 1.00 0.00 H new ATOM 0 HE3 LYS A 86 77.601 -27.047 -61.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 78.299 -24.958 -62.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 78.202 -24.805 -60.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 79.717 -24.951 -61.658 1.00 0.00 H new ATOM 1251 N SER A 87 75.862 -25.886 -57.654 1.00 0.00 N ATOM 1252 CA SER A 87 74.683 -25.086 -57.967 1.00 0.00 C ATOM 1253 C SER A 87 73.820 -24.883 -56.726 1.00 0.00 C ATOM 1254 O SER A 87 73.138 -23.867 -56.589 1.00 0.00 O ATOM 1255 CB SER A 87 73.862 -25.759 -59.069 1.00 0.00 C ATOM 1256 OG SER A 87 74.064 -25.119 -60.317 1.00 0.00 O ATOM 0 H SER A 87 75.853 -26.824 -58.054 1.00 0.00 H new ATOM 0 HA SER A 87 75.019 -24.110 -58.318 1.00 0.00 H new ATOM 0 HB2 SER A 87 74.142 -26.810 -59.146 1.00 0.00 H new ATOM 0 HB3 SER A 87 72.804 -25.729 -58.808 1.00 0.00 H new ATOM 0 HG SER A 87 73.530 -25.568 -61.005 1.00 0.00 H new ATOM 1262 N LYS A 88 73.854 -25.857 -55.823 1.00 0.00 N ATOM 1263 CA LYS A 88 73.076 -25.788 -54.592 1.00 0.00 C ATOM 1264 C LYS A 88 73.710 -24.815 -53.602 1.00 0.00 C ATOM 1265 O LYS A 88 73.010 -24.118 -52.867 1.00 0.00 O ATOM 1266 CB LYS A 88 72.963 -27.176 -53.957 1.00 0.00 C ATOM 1267 CG LYS A 88 71.764 -27.971 -54.444 1.00 0.00 C ATOM 1268 CD LYS A 88 70.834 -28.335 -53.299 1.00 0.00 C ATOM 1269 CE LYS A 88 70.039 -29.596 -53.605 1.00 0.00 C ATOM 1270 NZ LYS A 88 70.485 -30.748 -52.774 1.00 0.00 N ATOM 0 H LYS A 88 74.413 -26.705 -55.921 1.00 0.00 H new ATOM 0 HA LYS A 88 72.078 -25.427 -54.842 1.00 0.00 H new ATOM 0 HB2 LYS A 88 73.872 -27.739 -54.169 1.00 0.00 H new ATOM 0 HB3 LYS A 88 72.901 -27.067 -52.874 1.00 0.00 H new ATOM 0 HG2 LYS A 88 71.218 -27.389 -55.187 1.00 0.00 H new ATOM 0 HG3 LYS A 88 72.106 -28.880 -54.939 1.00 0.00 H new ATOM 0 HD2 LYS A 88 71.416 -28.482 -52.389 1.00 0.00 H new ATOM 0 HD3 LYS A 88 70.149 -27.509 -53.109 1.00 0.00 H new ATOM 0 HE2 LYS A 88 68.980 -29.409 -53.428 1.00 0.00 H new ATOM 0 HE3 LYS A 88 70.147 -29.846 -54.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 69.919 -31.588 -53.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 71.489 -30.943 -52.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 70.358 -30.520 -51.767 1.00 0.00 H new ATOM 1284 N LEU A 89 75.038 -24.772 -53.590 1.00 0.00 N ATOM 1285 CA LEU A 89 75.766 -23.883 -52.692 1.00 0.00 C ATOM 1286 C LEU A 89 75.461 -22.422 -53.007 1.00 0.00 C ATOM 1287 O LEU A 89 75.078 -21.654 -52.126 1.00 0.00 O ATOM 1288 CB LEU A 89 77.271 -24.137 -52.801 1.00 0.00 C ATOM 1289 CG LEU A 89 77.973 -24.569 -51.513 1.00 0.00 C ATOM 1290 CD1 LEU A 89 77.592 -23.650 -50.363 1.00 0.00 C ATOM 1291 CD2 LEU A 89 77.633 -26.014 -51.179 1.00 0.00 C ATOM 0 H LEU A 89 75.632 -25.342 -54.192 1.00 0.00 H new ATOM 0 HA LEU A 89 75.441 -24.091 -51.672 1.00 0.00 H new ATOM 0 HB2 LEU A 89 77.436 -24.905 -53.556 1.00 0.00 H new ATOM 0 HB3 LEU A 89 77.748 -23.226 -53.163 1.00 0.00 H new ATOM 0 HG LEU A 89 79.050 -24.497 -51.667 1.00 0.00 H new ATOM 0 HD11 LEU A 89 78.101 -23.973 -49.455 1.00 0.00 H new ATOM 0 HD12 LEU A 89 77.887 -22.628 -50.601 1.00 0.00 H new ATOM 0 HD13 LEU A 89 76.514 -23.689 -50.208 1.00 0.00 H new ATOM 0 HD21 LEU A 89 78.141 -26.304 -50.259 1.00 0.00 H new ATOM 0 HD22 LEU A 89 76.556 -26.113 -51.045 1.00 0.00 H new ATOM 0 HD23 LEU A 89 77.958 -26.662 -51.993 1.00 0.00 H new ATOM 1303 N ASN A 90 75.633 -22.046 -54.270 1.00 0.00 N ATOM 1304 CA ASN A 90 75.375 -20.677 -54.702 1.00 0.00 C ATOM 1305 C ASN A 90 73.938 -20.270 -54.390 1.00 0.00 C ATOM 1306 O ASN A 90 73.640 -19.089 -54.214 1.00 0.00 O ATOM 1307 CB ASN A 90 75.644 -20.534 -56.201 1.00 0.00 C ATOM 1308 CG ASN A 90 76.402 -19.263 -56.534 1.00 0.00 C ATOM 1309 OD1 ASN A 90 77.474 -19.006 -55.987 1.00 0.00 O ATOM 1310 ND2 ASN A 90 75.847 -18.462 -57.435 1.00 0.00 N ATOM 0 H ASN A 90 75.950 -22.670 -55.012 1.00 0.00 H new ATOM 0 HA ASN A 90 76.048 -20.017 -54.155 1.00 0.00 H new ATOM 0 HB2 ASN A 90 76.214 -21.395 -56.549 1.00 0.00 H new ATOM 0 HB3 ASN A 90 74.696 -20.540 -56.740 1.00 0.00 H new ATOM 0 HD21 ASN A 90 76.311 -17.593 -57.699 1.00 0.00 H new ATOM 0 HD22 ASN A 90 74.957 -18.715 -57.863 1.00 0.00 H new ATOM 1317 N ASP A 91 73.051 -21.257 -54.324 1.00 0.00 N ATOM 1318 CA ASP A 91 71.645 -21.003 -54.032 1.00 0.00 C ATOM 1319 C ASP A 91 71.446 -20.680 -52.554 1.00 0.00 C ATOM 1320 O ASP A 91 70.602 -19.860 -52.196 1.00 0.00 O ATOM 1321 CB ASP A 91 70.794 -22.213 -54.421 1.00 0.00 C ATOM 1322 CG ASP A 91 69.911 -21.937 -55.622 1.00 0.00 C ATOM 1323 OD1 ASP A 91 70.324 -21.142 -56.492 1.00 0.00 O ATOM 1324 OD2 ASP A 91 68.806 -22.516 -55.692 1.00 0.00 O ATOM 0 H ASP A 91 73.281 -22.240 -54.469 1.00 0.00 H new ATOM 0 HA ASP A 91 71.328 -20.141 -54.620 1.00 0.00 H new ATOM 0 HB2 ASP A 91 71.447 -23.058 -54.640 1.00 0.00 H new ATOM 0 HB3 ASP A 91 70.171 -22.503 -53.575 1.00 0.00 H new ATOM 1329 N ALA A 92 72.229 -21.332 -51.701 1.00 0.00 N ATOM 1330 CA ALA A 92 72.140 -21.114 -50.262 1.00 0.00 C ATOM 1331 C ALA A 92 72.763 -19.779 -49.870 1.00 0.00 C ATOM 1332 O ALA A 92 72.191 -19.023 -49.085 1.00 0.00 O ATOM 1333 CB ALA A 92 72.815 -22.254 -49.513 1.00 0.00 C ATOM 0 H ALA A 92 72.932 -22.016 -51.981 1.00 0.00 H new ATOM 0 HA ALA A 92 71.085 -21.088 -49.988 1.00 0.00 H new ATOM 0 HB1 ALA A 92 72.741 -22.078 -48.440 1.00 0.00 H new ATOM 0 HB2 ALA A 92 72.323 -23.194 -49.762 1.00 0.00 H new ATOM 0 HB3 ALA A 92 73.865 -22.307 -49.801 1.00 0.00 H new ATOM 1339 N VAL A 93 73.939 -19.494 -50.421 1.00 0.00 N ATOM 1340 CA VAL A 93 74.639 -18.249 -50.129 1.00 0.00 C ATOM 1341 C VAL A 93 73.776 -17.040 -50.471 1.00 0.00 C ATOM 1342 O VAL A 93 73.747 -16.057 -49.731 1.00 0.00 O ATOM 1343 CB VAL A 93 75.966 -18.156 -50.905 1.00 0.00 C ATOM 1344 CG1 VAL A 93 75.726 -18.339 -52.396 1.00 0.00 C ATOM 1345 CG2 VAL A 93 76.653 -16.828 -50.627 1.00 0.00 C ATOM 0 H VAL A 93 74.427 -20.109 -51.072 1.00 0.00 H new ATOM 0 HA VAL A 93 74.852 -18.248 -49.060 1.00 0.00 H new ATOM 0 HB VAL A 93 76.623 -18.957 -50.566 1.00 0.00 H new ATOM 0 HG11 VAL A 93 76.675 -18.270 -52.928 1.00 0.00 H new ATOM 0 HG12 VAL A 93 75.279 -19.317 -52.575 1.00 0.00 H new ATOM 0 HG13 VAL A 93 75.052 -17.561 -52.754 1.00 0.00 H new ATOM 0 HG21 VAL A 93 77.589 -16.779 -51.183 1.00 0.00 H new ATOM 0 HG22 VAL A 93 76.003 -16.010 -50.938 1.00 0.00 H new ATOM 0 HG23 VAL A 93 76.860 -16.742 -49.560 1.00 0.00 H new ATOM 1355 N GLU A 94 73.074 -17.121 -51.597 1.00 0.00 N ATOM 1356 CA GLU A 94 72.210 -16.031 -52.038 1.00 0.00 C ATOM 1357 C GLU A 94 71.071 -15.807 -51.048 1.00 0.00 C ATOM 1358 O GLU A 94 70.563 -14.693 -50.912 1.00 0.00 O ATOM 1359 CB GLU A 94 71.643 -16.331 -53.427 1.00 0.00 C ATOM 1360 CG GLU A 94 70.737 -15.235 -53.963 1.00 0.00 C ATOM 1361 CD GLU A 94 69.361 -15.749 -54.342 1.00 0.00 C ATOM 1362 OE1 GLU A 94 69.271 -16.559 -55.288 1.00 0.00 O ATOM 1363 OE2 GLU A 94 68.376 -15.341 -53.693 1.00 0.00 O ATOM 0 H GLU A 94 73.086 -17.929 -52.220 1.00 0.00 H new ATOM 0 HA GLU A 94 72.809 -15.122 -52.087 1.00 0.00 H new ATOM 0 HB2 GLU A 94 72.469 -16.481 -54.123 1.00 0.00 H new ATOM 0 HB3 GLU A 94 71.084 -17.266 -53.388 1.00 0.00 H new ATOM 0 HG2 GLU A 94 70.634 -14.453 -53.210 1.00 0.00 H new ATOM 0 HG3 GLU A 94 71.203 -14.778 -54.836 1.00 0.00 H new ATOM 1370 N TYR A 95 70.674 -16.872 -50.360 1.00 0.00 N ATOM 1371 CA TYR A 95 69.592 -16.792 -49.385 1.00 0.00 C ATOM 1372 C TYR A 95 70.074 -16.147 -48.089 1.00 0.00 C ATOM 1373 O TYR A 95 69.488 -15.176 -47.611 1.00 0.00 O ATOM 1374 CB TYR A 95 69.034 -18.187 -49.097 1.00 0.00 C ATOM 1375 CG TYR A 95 67.728 -18.171 -48.336 1.00 0.00 C ATOM 1376 CD1 TYR A 95 66.562 -17.703 -48.927 1.00 0.00 C ATOM 1377 CD2 TYR A 95 67.661 -18.625 -47.024 1.00 0.00 C ATOM 1378 CE1 TYR A 95 65.367 -17.686 -48.235 1.00 0.00 C ATOM 1379 CE2 TYR A 95 66.470 -18.613 -46.324 1.00 0.00 C ATOM 1380 CZ TYR A 95 65.326 -18.142 -46.934 1.00 0.00 C ATOM 1381 OH TYR A 95 64.137 -18.129 -46.241 1.00 0.00 O ATOM 0 H TYR A 95 71.085 -17.800 -50.459 1.00 0.00 H new ATOM 0 HA TYR A 95 68.801 -16.171 -49.806 1.00 0.00 H new ATOM 0 HB2 TYR A 95 68.889 -18.713 -50.041 1.00 0.00 H new ATOM 0 HB3 TYR A 95 69.770 -18.753 -48.527 1.00 0.00 H new ATOM 0 HD1 TYR A 95 66.590 -17.346 -49.946 1.00 0.00 H new ATOM 0 HD2 TYR A 95 68.555 -18.993 -46.544 1.00 0.00 H new ATOM 0 HE1 TYR A 95 64.470 -17.318 -48.710 1.00 0.00 H new ATOM 0 HE2 TYR A 95 66.435 -18.970 -45.305 1.00 0.00 H new ATOM 0 HH TYR A 95 64.280 -18.484 -45.339 1.00 0.00 H new ATOM 1391 N VAL A 96 71.146 -16.695 -47.526 1.00 0.00 N ATOM 1392 CA VAL A 96 71.708 -16.173 -46.286 1.00 0.00 C ATOM 1393 C VAL A 96 72.305 -14.786 -46.495 1.00 0.00 C ATOM 1394 O VAL A 96 71.919 -13.826 -45.827 1.00 0.00 O ATOM 1395 CB VAL A 96 72.796 -17.109 -45.726 1.00 0.00 C ATOM 1396 CG1 VAL A 96 73.170 -16.705 -44.308 1.00 0.00 C ATOM 1397 CG2 VAL A 96 72.330 -18.556 -45.772 1.00 0.00 C ATOM 0 H VAL A 96 71.642 -17.500 -47.909 1.00 0.00 H new ATOM 0 HA VAL A 96 70.890 -16.109 -45.569 1.00 0.00 H new ATOM 0 HB VAL A 96 73.685 -17.018 -46.350 1.00 0.00 H new ATOM 0 HG11 VAL A 96 73.940 -17.377 -43.929 1.00 0.00 H new ATOM 0 HG12 VAL A 96 73.549 -15.683 -44.309 1.00 0.00 H new ATOM 0 HG13 VAL A 96 72.289 -16.765 -43.668 1.00 0.00 H new ATOM 0 HG21 VAL A 96 73.111 -19.203 -45.373 1.00 0.00 H new ATOM 0 HG22 VAL A 96 71.426 -18.666 -45.173 1.00 0.00 H new ATOM 0 HG23 VAL A 96 72.118 -18.837 -46.804 1.00 0.00 H new ATOM 1407 N SER A 97 73.248 -14.687 -47.426 1.00 0.00 N ATOM 1408 CA SER A 97 73.900 -13.416 -47.721 1.00 0.00 C ATOM 1409 C SER A 97 72.890 -12.390 -48.223 1.00 0.00 C ATOM 1410 O SER A 97 73.065 -11.186 -48.035 1.00 0.00 O ATOM 1411 CB SER A 97 75.003 -13.615 -48.763 1.00 0.00 C ATOM 1412 OG SER A 97 76.045 -12.671 -48.589 1.00 0.00 O ATOM 0 H SER A 97 73.578 -15.471 -47.989 1.00 0.00 H new ATOM 0 HA SER A 97 74.344 -13.041 -46.799 1.00 0.00 H new ATOM 0 HB2 SER A 97 75.406 -14.625 -48.683 1.00 0.00 H new ATOM 0 HB3 SER A 97 74.583 -13.518 -49.764 1.00 0.00 H new ATOM 0 HG SER A 97 76.738 -12.820 -49.266 1.00 0.00 H new ATOM 1418 N GLY A 98 71.830 -12.875 -48.862 1.00 0.00 N ATOM 1419 CA GLY A 98 70.806 -11.988 -49.382 1.00 0.00 C ATOM 1420 C GLY A 98 69.943 -11.394 -48.286 1.00 0.00 C ATOM 1421 O GLY A 98 69.377 -10.313 -48.450 1.00 0.00 O ATOM 0 H GLY A 98 71.662 -13.867 -49.029 1.00 0.00 H new ATOM 0 HA2 GLY A 98 71.278 -11.183 -49.945 1.00 0.00 H new ATOM 0 HA3 GLY A 98 70.174 -12.537 -50.080 1.00 0.00 H new ATOM 1425 N ARG A 99 69.841 -12.102 -47.166 1.00 0.00 N ATOM 1426 CA ARG A 99 69.038 -11.639 -46.040 1.00 0.00 C ATOM 1427 C ARG A 99 69.797 -10.597 -45.224 1.00 0.00 C ATOM 1428 O ARG A 99 69.238 -9.974 -44.320 1.00 0.00 O ATOM 1429 CB ARG A 99 68.648 -12.818 -45.146 1.00 0.00 C ATOM 1430 CG ARG A 99 67.275 -12.672 -44.511 1.00 0.00 C ATOM 1431 CD ARG A 99 66.746 -14.008 -44.013 1.00 0.00 C ATOM 1432 NE ARG A 99 66.179 -13.907 -42.671 1.00 0.00 N ATOM 1433 CZ ARG A 99 65.524 -14.896 -42.074 1.00 0.00 C ATOM 1434 NH1 ARG A 99 65.355 -16.054 -42.696 1.00 0.00 N ATOM 1435 NH2 ARG A 99 65.036 -14.727 -40.851 1.00 0.00 N ATOM 0 H ARG A 99 70.304 -12.998 -47.014 1.00 0.00 H new ATOM 0 HA ARG A 99 68.133 -11.177 -46.436 1.00 0.00 H new ATOM 0 HB2 ARG A 99 68.670 -13.734 -45.737 1.00 0.00 H new ATOM 0 HB3 ARG A 99 69.393 -12.928 -44.358 1.00 0.00 H new ATOM 0 HG2 ARG A 99 67.330 -11.969 -43.680 1.00 0.00 H new ATOM 0 HG3 ARG A 99 66.580 -12.252 -45.238 1.00 0.00 H new ATOM 0 HD2 ARG A 99 65.985 -14.376 -44.701 1.00 0.00 H new ATOM 0 HD3 ARG A 99 67.554 -14.740 -44.011 1.00 0.00 H new ATOM 0 HE ARG A 99 66.292 -13.029 -42.165 1.00 0.00 H new ATOM 0 HH11 ARG A 99 65.728 -16.187 -43.636 1.00 0.00 H new ATOM 0 HH12 ARG A 99 64.851 -16.812 -42.235 1.00 0.00 H new ATOM 0 HH21 ARG A 99 65.164 -13.837 -40.369 1.00 0.00 H new ATOM 0 HH22 ARG A 99 64.533 -15.487 -40.393 1.00 0.00 H new ATOM 1449 N VAL A 100 71.073 -10.413 -45.547 1.00 0.00 N ATOM 1450 CA VAL A 100 71.908 -9.446 -44.845 1.00 0.00 C ATOM 1451 C VAL A 100 71.249 -8.072 -44.812 1.00 0.00 C ATOM 1452 O VAL A 100 71.477 -7.284 -43.894 1.00 0.00 O ATOM 1453 CB VAL A 100 73.296 -9.322 -45.501 1.00 0.00 C ATOM 1454 CG1 VAL A 100 73.201 -8.555 -46.811 1.00 0.00 C ATOM 1455 CG2 VAL A 100 74.276 -8.651 -44.551 1.00 0.00 C ATOM 0 H VAL A 100 71.551 -10.921 -46.291 1.00 0.00 H new ATOM 0 HA VAL A 100 72.028 -9.813 -43.826 1.00 0.00 H new ATOM 0 HB VAL A 100 73.666 -10.324 -45.720 1.00 0.00 H new ATOM 0 HG11 VAL A 100 74.191 -8.477 -47.260 1.00 0.00 H new ATOM 0 HG12 VAL A 100 72.534 -9.081 -47.493 1.00 0.00 H new ATOM 0 HG13 VAL A 100 72.810 -7.556 -46.620 1.00 0.00 H new ATOM 0 HG21 VAL A 100 75.251 -8.572 -45.031 1.00 0.00 H new ATOM 0 HG22 VAL A 100 73.914 -7.654 -44.299 1.00 0.00 H new ATOM 0 HG23 VAL A 100 74.366 -9.245 -43.642 1.00 0.00 H new