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= -0.219 X(o=-0.22,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 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 ASN : amide:sc= 0.0198 X(o=0.02,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 77.486 -41.771 -59.726 1.00 0.00 N ATOM 1102 CA GLN A 77 76.397 -41.223 -58.926 1.00 0.00 C ATOM 1103 C GLN A 77 76.838 -39.954 -58.203 1.00 0.00 C ATOM 1104 O GLN A 77 76.052 -39.025 -58.023 1.00 0.00 O ATOM 1105 CB GLN A 77 75.909 -42.258 -57.911 1.00 0.00 C ATOM 1106 CG GLN A 77 75.628 -43.622 -58.521 1.00 0.00 C ATOM 1107 CD GLN A 77 74.966 -44.573 -57.544 1.00 0.00 C ATOM 1108 OE1 GLN A 77 74.002 -45.260 -57.884 1.00 0.00 O ATOM 1109 NE2 GLN A 77 75.481 -44.619 -56.321 1.00 0.00 N ATOM 0 HA GLN A 77 75.578 -40.971 -59.599 1.00 0.00 H new ATOM 0 HB2 GLN A 77 76.658 -42.367 -57.127 1.00 0.00 H new ATOM 0 HB3 GLN A 77 75.001 -41.888 -57.435 1.00 0.00 H new ATOM 0 HG2 GLN A 77 74.987 -43.500 -59.394 1.00 0.00 H new ATOM 0 HG3 GLN A 77 76.563 -44.059 -58.870 1.00 0.00 H new ATOM 0 HE21 GLN A 77 76.280 -44.032 -56.082 1.00 0.00 H new ATOM 0 HE22 GLN A 77 75.077 -45.241 -55.621 1.00 0.00 H new ATOM 1118 N ALA A 78 78.101 -39.923 -57.791 1.00 0.00 N ATOM 1119 CA ALA A 78 78.648 -38.768 -57.089 1.00 0.00 C ATOM 1120 C ALA A 78 78.870 -37.600 -58.044 1.00 0.00 C ATOM 1121 O ALA A 78 78.546 -36.456 -57.726 1.00 0.00 O ATOM 1122 CB ALA A 78 79.949 -39.140 -56.395 1.00 0.00 C ATOM 0 H ALA A 78 78.765 -40.685 -57.931 1.00 0.00 H new ATOM 0 HA ALA A 78 77.925 -38.455 -56.336 1.00 0.00 H new ATOM 0 HB1 ALA A 78 80.346 -38.268 -55.875 1.00 0.00 H new ATOM 0 HB2 ALA A 78 79.763 -39.938 -55.676 1.00 0.00 H new ATOM 0 HB3 ALA A 78 80.672 -39.481 -57.136 1.00 0.00 H new ATOM 1128 N ARG A 79 79.425 -37.896 -59.214 1.00 0.00 N ATOM 1129 CA ARG A 79 79.692 -36.870 -60.215 1.00 0.00 C ATOM 1130 C ARG A 79 78.399 -36.187 -60.652 1.00 0.00 C ATOM 1131 O ARG A 79 78.398 -35.011 -61.014 1.00 0.00 O ATOM 1132 CB ARG A 79 80.394 -37.481 -61.429 1.00 0.00 C ATOM 1133 CG ARG A 79 81.748 -36.858 -61.726 1.00 0.00 C ATOM 1134 CD ARG A 79 81.605 -35.444 -62.266 1.00 0.00 C ATOM 1135 NE ARG A 79 82.875 -34.723 -62.257 1.00 0.00 N ATOM 1136 CZ ARG A 79 82.980 -33.416 -62.469 1.00 0.00 C ATOM 1137 NH1 ARG A 79 81.896 -32.691 -62.706 1.00 0.00 N ATOM 1138 NH2 ARG A 79 84.171 -32.832 -62.445 1.00 0.00 N ATOM 0 H ARG A 79 79.699 -38.838 -59.493 1.00 0.00 H new ATOM 0 HA ARG A 79 80.345 -36.121 -59.766 1.00 0.00 H new ATOM 0 HB2 ARG A 79 80.524 -38.550 -61.263 1.00 0.00 H new ATOM 0 HB3 ARG A 79 79.753 -37.370 -62.303 1.00 0.00 H new ATOM 0 HG2 ARG A 79 82.350 -36.842 -60.817 1.00 0.00 H new ATOM 0 HG3 ARG A 79 82.281 -37.473 -62.451 1.00 0.00 H new ATOM 0 HD2 ARG A 79 81.217 -35.482 -63.284 1.00 0.00 H new ATOM 0 HD3 ARG A 79 80.875 -34.900 -61.667 1.00 0.00 H new ATOM 0 HE ARG A 79 83.728 -35.252 -62.078 1.00 0.00 H new ATOM 0 HH11 ARG A 79 80.979 -33.137 -62.726 1.00 0.00 H new ATOM 0 HH12 ARG A 79 81.979 -31.687 -62.868 1.00 0.00 H new ATOM 0 HH21 ARG A 79 85.007 -33.387 -62.264 1.00 0.00 H new ATOM 0 HH22 ARG A 79 84.250 -31.828 -62.608 1.00 0.00 H new ATOM 1152 N ASP A 80 77.301 -36.934 -60.617 1.00 0.00 N ATOM 1153 CA ASP A 80 76.001 -36.402 -61.009 1.00 0.00 C ATOM 1154 C ASP A 80 75.504 -35.379 -59.992 1.00 0.00 C ATOM 1155 O ASP A 80 75.115 -34.268 -60.353 1.00 0.00 O ATOM 1156 CB ASP A 80 74.983 -37.535 -61.150 1.00 0.00 C ATOM 1157 CG ASP A 80 74.011 -37.301 -62.290 1.00 0.00 C ATOM 1158 OD1 ASP A 80 74.474 -37.039 -63.420 1.00 0.00 O ATOM 1159 OD2 ASP A 80 72.788 -37.379 -62.052 1.00 0.00 O ATOM 0 H ASP A 80 77.285 -37.910 -60.321 1.00 0.00 H new ATOM 0 HA ASP A 80 76.115 -35.905 -61.972 1.00 0.00 H new ATOM 0 HB2 ASP A 80 75.510 -38.475 -61.313 1.00 0.00 H new ATOM 0 HB3 ASP A 80 74.427 -37.638 -60.218 1.00 0.00 H new ATOM 1164 N TYR A 81 75.519 -35.761 -58.720 1.00 0.00 N ATOM 1165 CA TYR A 81 75.066 -34.879 -57.651 1.00 0.00 C ATOM 1166 C TYR A 81 76.058 -33.742 -57.427 1.00 0.00 C ATOM 1167 O TYR A 81 75.688 -32.663 -56.966 1.00 0.00 O ATOM 1168 CB TYR A 81 74.876 -35.669 -56.355 1.00 0.00 C ATOM 1169 CG TYR A 81 73.696 -35.206 -55.531 1.00 0.00 C ATOM 1170 CD1 TYR A 81 72.413 -35.195 -56.063 1.00 0.00 C ATOM 1171 CD2 TYR A 81 73.865 -34.779 -54.219 1.00 0.00 C ATOM 1172 CE1 TYR A 81 71.332 -34.772 -55.314 1.00 0.00 C ATOM 1173 CE2 TYR A 81 72.790 -34.355 -53.462 1.00 0.00 C ATOM 1174 CZ TYR A 81 71.526 -34.353 -54.014 1.00 0.00 C ATOM 1175 OH TYR A 81 70.452 -33.932 -53.264 1.00 0.00 O ATOM 0 H TYR A 81 75.840 -36.676 -58.404 1.00 0.00 H new ATOM 0 HA TYR A 81 74.110 -34.449 -57.949 1.00 0.00 H new ATOM 0 HB2 TYR A 81 74.747 -36.724 -56.598 1.00 0.00 H new ATOM 0 HB3 TYR A 81 75.782 -35.589 -55.754 1.00 0.00 H new ATOM 0 HD1 TYR A 81 72.258 -35.523 -57.080 1.00 0.00 H new ATOM 0 HD2 TYR A 81 74.854 -34.779 -53.784 1.00 0.00 H new ATOM 0 HE1 TYR A 81 70.341 -34.769 -55.744 1.00 0.00 H new ATOM 0 HE2 TYR A 81 72.938 -34.027 -52.444 1.00 0.00 H new ATOM 0 HH TYR A 81 70.759 -33.672 -52.371 1.00 0.00 H new ATOM 1185 N MET A 82 77.321 -33.994 -57.756 1.00 0.00 N ATOM 1186 CA MET A 82 78.367 -32.991 -57.593 1.00 0.00 C ATOM 1187 C MET A 82 78.025 -31.718 -58.360 1.00 0.00 C ATOM 1188 O MET A 82 77.879 -30.647 -57.772 1.00 0.00 O ATOM 1189 CB MET A 82 79.712 -33.543 -58.071 1.00 0.00 C ATOM 1190 CG MET A 82 80.561 -34.127 -56.953 1.00 0.00 C ATOM 1191 SD MET A 82 82.115 -33.242 -56.726 1.00 0.00 S ATOM 1192 CE MET A 82 82.853 -34.189 -55.397 1.00 0.00 C ATOM 0 H MET A 82 77.645 -34.883 -58.137 1.00 0.00 H new ATOM 0 HA MET A 82 78.439 -32.747 -56.533 1.00 0.00 H new ATOM 0 HB2 MET A 82 79.533 -34.314 -58.821 1.00 0.00 H new ATOM 0 HB3 MET A 82 80.270 -32.745 -58.561 1.00 0.00 H new ATOM 0 HG2 MET A 82 79.995 -34.104 -56.022 1.00 0.00 H new ATOM 0 HG3 MET A 82 80.772 -35.174 -57.171 1.00 0.00 H new ATOM 0 HE1 MET A 82 83.823 -33.763 -55.142 1.00 0.00 H new ATOM 0 HE2 MET A 82 82.202 -34.158 -54.523 1.00 0.00 H new ATOM 0 HE3 MET A 82 82.983 -35.223 -55.716 1.00 0.00 H new ATOM 1202 N GLY A 83 77.900 -31.843 -59.678 1.00 0.00 N ATOM 1203 CA GLY A 83 77.577 -30.694 -60.504 1.00 0.00 C ATOM 1204 C GLY A 83 76.348 -29.954 -60.013 1.00 0.00 C ATOM 1205 O GLY A 83 76.229 -28.743 -60.201 1.00 0.00 O ATOM 0 H GLY A 83 78.017 -32.719 -60.188 1.00 0.00 H new ATOM 0 HA2 GLY A 83 78.426 -30.011 -60.519 1.00 0.00 H new ATOM 0 HA3 GLY A 83 77.414 -31.023 -61.530 1.00 0.00 H new ATOM 1209 N ALA A 84 75.432 -30.683 -59.385 1.00 0.00 N ATOM 1210 CA ALA A 84 74.207 -30.087 -58.865 1.00 0.00 C ATOM 1211 C ALA A 84 74.450 -29.420 -57.515 1.00 0.00 C ATOM 1212 O ALA A 84 73.773 -28.457 -57.158 1.00 0.00 O ATOM 1213 CB ALA A 84 73.117 -31.142 -58.746 1.00 0.00 C ATOM 0 H ALA A 84 75.514 -31.687 -59.224 1.00 0.00 H new ATOM 0 HA ALA A 84 73.880 -29.319 -59.566 1.00 0.00 H new ATOM 0 HB1 ALA A 84 72.208 -30.684 -58.357 1.00 0.00 H new ATOM 0 HB2 ALA A 84 72.916 -31.570 -59.728 1.00 0.00 H new ATOM 0 HB3 ALA A 84 73.445 -31.930 -58.068 1.00 0.00 H new ATOM 1219 N ALA A 85 75.421 -29.940 -56.770 1.00 0.00 N ATOM 1220 CA ALA A 85 75.754 -29.393 -55.461 1.00 0.00 C ATOM 1221 C ALA A 85 76.301 -27.975 -55.580 1.00 0.00 C ATOM 1222 O ALA A 85 76.181 -27.172 -54.655 1.00 0.00 O ATOM 1223 CB ALA A 85 76.759 -30.291 -54.754 1.00 0.00 C ATOM 0 H ALA A 85 75.990 -30.739 -57.051 1.00 0.00 H new ATOM 0 HA ALA A 85 74.840 -29.352 -54.869 1.00 0.00 H new ATOM 0 HB1 ALA A 85 76.999 -29.870 -53.777 1.00 0.00 H new ATOM 0 HB2 ALA A 85 76.331 -31.285 -54.626 1.00 0.00 H new ATOM 0 HB3 ALA A 85 77.668 -30.361 -55.352 1.00 0.00 H new ATOM 1229 N LYS A 86 76.902 -27.673 -56.726 1.00 0.00 N ATOM 1230 CA LYS A 86 77.468 -26.351 -56.968 1.00 0.00 C ATOM 1231 C LYS A 86 76.366 -25.316 -57.171 1.00 0.00 C ATOM 1232 O LYS A 86 76.233 -24.375 -56.389 1.00 0.00 O ATOM 1233 CB LYS A 86 78.384 -26.382 -58.193 1.00 0.00 C ATOM 1234 CG LYS A 86 79.326 -27.574 -58.218 1.00 0.00 C ATOM 1235 CD LYS A 86 80.260 -27.572 -57.019 1.00 0.00 C ATOM 1236 CE LYS A 86 81.718 -27.602 -57.448 1.00 0.00 C ATOM 1237 NZ LYS A 86 82.633 -27.245 -56.329 1.00 0.00 N ATOM 0 H LYS A 86 77.010 -28.326 -57.502 1.00 0.00 H new ATOM 0 HA LYS A 86 78.052 -26.068 -56.092 1.00 0.00 H new ATOM 0 HB2 LYS A 86 77.771 -26.395 -59.094 1.00 0.00 H new ATOM 0 HB3 LYS A 86 78.972 -25.464 -58.220 1.00 0.00 H new ATOM 0 HG2 LYS A 86 78.746 -28.497 -58.227 1.00 0.00 H new ATOM 0 HG3 LYS A 86 79.912 -27.557 -59.137 1.00 0.00 H new ATOM 0 HD2 LYS A 86 80.076 -26.684 -56.415 1.00 0.00 H new ATOM 0 HD3 LYS A 86 80.047 -28.436 -56.389 1.00 0.00 H new ATOM 0 HE2 LYS A 86 81.967 -28.597 -57.818 1.00 0.00 H new ATOM 0 HE3 LYS A 86 81.868 -26.908 -58.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 83.618 -27.277 -56.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 82.412 -26.286 -55.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 82.509 -27.922 -55.550 1.00 0.00 H new ATOM 1251 N SER A 87 75.577 -25.498 -58.226 1.00 0.00 N ATOM 1252 CA SER A 87 74.487 -24.579 -58.532 1.00 0.00 C ATOM 1253 C SER A 87 73.568 -24.404 -57.327 1.00 0.00 C ATOM 1254 O SER A 87 73.072 -23.308 -57.063 1.00 0.00 O ATOM 1255 CB SER A 87 73.684 -25.088 -59.731 1.00 0.00 C ATOM 1256 OG SER A 87 73.048 -24.019 -60.410 1.00 0.00 O ATOM 0 H SER A 87 75.672 -26.273 -58.882 1.00 0.00 H new ATOM 0 HA SER A 87 74.921 -23.610 -58.779 1.00 0.00 H new ATOM 0 HB2 SER A 87 74.345 -25.617 -60.417 1.00 0.00 H new ATOM 0 HB3 SER A 87 72.936 -25.805 -59.393 1.00 0.00 H new ATOM 0 HG SER A 87 72.543 -24.370 -61.173 1.00 0.00 H new ATOM 1262 N LYS A 88 73.345 -25.492 -56.598 1.00 0.00 N ATOM 1263 CA LYS A 88 72.487 -25.462 -55.420 1.00 0.00 C ATOM 1264 C LYS A 88 73.114 -24.621 -54.312 1.00 0.00 C ATOM 1265 O LYS A 88 72.426 -23.854 -53.637 1.00 0.00 O ATOM 1266 CB LYS A 88 72.232 -26.883 -54.913 1.00 0.00 C ATOM 1267 CG LYS A 88 70.970 -27.513 -55.477 1.00 0.00 C ATOM 1268 CD LYS A 88 69.986 -27.873 -54.377 1.00 0.00 C ATOM 1269 CE LYS A 88 69.116 -29.056 -54.773 1.00 0.00 C ATOM 1270 NZ LYS A 88 68.967 -30.032 -53.659 1.00 0.00 N ATOM 0 H LYS A 88 73.747 -26.407 -56.803 1.00 0.00 H new ATOM 0 HA LYS A 88 71.538 -25.008 -55.704 1.00 0.00 H new ATOM 0 HB2 LYS A 88 73.086 -27.510 -55.169 1.00 0.00 H new ATOM 0 HB3 LYS A 88 72.164 -26.865 -53.825 1.00 0.00 H new ATOM 0 HG2 LYS A 88 70.499 -26.822 -56.176 1.00 0.00 H new ATOM 0 HG3 LYS A 88 71.230 -28.409 -56.041 1.00 0.00 H new ATOM 0 HD2 LYS A 88 70.531 -28.110 -53.463 1.00 0.00 H new ATOM 0 HD3 LYS A 88 69.354 -27.013 -54.157 1.00 0.00 H new ATOM 0 HE2 LYS A 88 68.132 -28.698 -55.076 1.00 0.00 H new ATOM 0 HE3 LYS A 88 69.554 -29.555 -55.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 68.367 -30.823 -53.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 69.903 -30.393 -53.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 68.526 -29.562 -52.843 1.00 0.00 H new ATOM 1284 N LEU A 89 74.421 -24.768 -54.131 1.00 0.00 N ATOM 1285 CA LEU A 89 75.141 -24.021 -53.106 1.00 0.00 C ATOM 1286 C LEU A 89 74.933 -22.519 -53.280 1.00 0.00 C ATOM 1287 O LEU A 89 74.540 -21.825 -52.344 1.00 0.00 O ATOM 1288 CB LEU A 89 76.634 -24.350 -53.160 1.00 0.00 C ATOM 1289 CG LEU A 89 77.231 -24.969 -51.895 1.00 0.00 C ATOM 1290 CD1 LEU A 89 76.844 -24.156 -50.670 1.00 0.00 C ATOM 1291 CD2 LEU A 89 76.778 -26.414 -51.743 1.00 0.00 C ATOM 0 H LEU A 89 75.005 -25.398 -54.681 1.00 0.00 H new ATOM 0 HA LEU A 89 74.746 -24.314 -52.133 1.00 0.00 H new ATOM 0 HB2 LEU A 89 76.805 -25.034 -53.991 1.00 0.00 H new ATOM 0 HB3 LEU A 89 77.180 -23.434 -53.384 1.00 0.00 H new ATOM 0 HG LEU A 89 78.317 -24.957 -51.986 1.00 0.00 H new ATOM 0 HD11 LEU A 89 77.277 -24.611 -49.779 1.00 0.00 H new ATOM 0 HD12 LEU A 89 77.218 -23.138 -50.776 1.00 0.00 H new ATOM 0 HD13 LEU A 89 75.758 -24.135 -50.575 1.00 0.00 H new ATOM 0 HD21 LEU A 89 77.212 -26.838 -50.838 1.00 0.00 H new ATOM 0 HD22 LEU A 89 75.691 -26.449 -51.675 1.00 0.00 H new ATOM 0 HD23 LEU A 89 77.106 -26.991 -52.608 1.00 0.00 H new ATOM 1303 N ASN A 90 75.199 -22.027 -54.486 1.00 0.00 N ATOM 1304 CA ASN A 90 75.040 -20.608 -54.783 1.00 0.00 C ATOM 1305 C ASN A 90 73.637 -20.130 -54.419 1.00 0.00 C ATOM 1306 O ASN A 90 73.440 -18.970 -54.058 1.00 0.00 O ATOM 1307 CB ASN A 90 75.313 -20.342 -56.265 1.00 0.00 C ATOM 1308 CG ASN A 90 76.115 -19.075 -56.487 1.00 0.00 C ATOM 1309 OD1 ASN A 90 77.264 -19.123 -56.927 1.00 0.00 O ATOM 1310 ND2 ASN A 90 75.511 -17.932 -56.183 1.00 0.00 N ATOM 0 H ASN A 90 75.525 -22.589 -55.272 1.00 0.00 H new ATOM 0 HA ASN A 90 75.761 -20.053 -54.182 1.00 0.00 H new ATOM 0 HB2 ASN A 90 75.852 -21.189 -56.690 1.00 0.00 H new ATOM 0 HB3 ASN A 90 74.365 -20.267 -56.798 1.00 0.00 H new ATOM 0 HD21 ASN A 90 76.001 -17.046 -56.312 1.00 0.00 H new ATOM 0 HD22 ASN A 90 74.557 -17.940 -55.821 1.00 0.00 H new ATOM 1317 N ASP A 91 72.667 -21.032 -54.517 1.00 0.00 N ATOM 1318 CA ASP A 91 71.283 -20.703 -54.197 1.00 0.00 C ATOM 1319 C ASP A 91 71.121 -20.428 -52.705 1.00 0.00 C ATOM 1320 O ASP A 91 70.446 -19.479 -52.309 1.00 0.00 O ATOM 1321 CB ASP A 91 70.355 -21.842 -54.622 1.00 0.00 C ATOM 1322 CG ASP A 91 69.368 -21.417 -55.692 1.00 0.00 C ATOM 1323 OD1 ASP A 91 68.557 -20.506 -55.423 1.00 0.00 O ATOM 1324 OD2 ASP A 91 69.408 -21.993 -56.799 1.00 0.00 O ATOM 0 H ASP A 91 72.813 -21.996 -54.815 1.00 0.00 H new ATOM 0 HA ASP A 91 71.013 -19.801 -54.746 1.00 0.00 H new ATOM 0 HB2 ASP A 91 70.953 -22.674 -54.993 1.00 0.00 H new ATOM 0 HB3 ASP A 91 69.809 -22.205 -53.752 1.00 0.00 H new ATOM 1329 N ALA A 92 71.743 -21.267 -51.883 1.00 0.00 N ATOM 1330 CA ALA A 92 71.668 -21.114 -50.436 1.00 0.00 C ATOM 1331 C ALA A 92 72.434 -19.878 -49.974 1.00 0.00 C ATOM 1332 O ALA A 92 72.042 -19.215 -49.014 1.00 0.00 O ATOM 1333 CB ALA A 92 72.205 -22.358 -49.745 1.00 0.00 C ATOM 0 H ALA A 92 72.304 -22.059 -52.195 1.00 0.00 H new ATOM 0 HA ALA A 92 70.621 -20.984 -50.163 1.00 0.00 H new ATOM 0 HB1 ALA A 92 72.143 -22.229 -48.664 1.00 0.00 H new ATOM 0 HB2 ALA A 92 71.613 -23.224 -50.042 1.00 0.00 H new ATOM 0 HB3 ALA A 92 73.245 -22.514 -50.033 1.00 0.00 H new ATOM 1339 N VAL A 93 73.530 -19.575 -50.663 1.00 0.00 N ATOM 1340 CA VAL A 93 74.351 -18.419 -50.324 1.00 0.00 C ATOM 1341 C VAL A 93 73.577 -17.120 -50.515 1.00 0.00 C ATOM 1342 O VAL A 93 73.489 -16.299 -49.602 1.00 0.00 O ATOM 1343 CB VAL A 93 75.632 -18.371 -51.178 1.00 0.00 C ATOM 1344 CG1 VAL A 93 76.607 -17.344 -50.621 1.00 0.00 C ATOM 1345 CG2 VAL A 93 76.277 -19.746 -51.250 1.00 0.00 C ATOM 0 H VAL A 93 73.870 -20.114 -51.459 1.00 0.00 H new ATOM 0 HA VAL A 93 74.626 -18.523 -49.275 1.00 0.00 H new ATOM 0 HB VAL A 93 75.362 -18.069 -52.190 1.00 0.00 H new ATOM 0 HG11 VAL A 93 77.506 -17.324 -51.237 1.00 0.00 H new ATOM 0 HG12 VAL A 93 76.141 -16.359 -50.628 1.00 0.00 H new ATOM 0 HG13 VAL A 93 76.874 -17.612 -49.599 1.00 0.00 H new ATOM 0 HG21 VAL A 93 77.181 -19.693 -51.857 1.00 0.00 H new ATOM 0 HG22 VAL A 93 76.535 -20.080 -50.245 1.00 0.00 H new ATOM 0 HG23 VAL A 93 75.579 -20.452 -51.699 1.00 0.00 H new ATOM 1355 N GLU A 94 73.015 -16.941 -51.706 1.00 0.00 N ATOM 1356 CA GLU A 94 72.248 -15.741 -52.016 1.00 0.00 C ATOM 1357 C GLU A 94 71.159 -15.507 -50.974 1.00 0.00 C ATOM 1358 O GLU A 94 70.754 -14.371 -50.727 1.00 0.00 O ATOM 1359 CB GLU A 94 71.621 -15.854 -53.408 1.00 0.00 C ATOM 1360 CG GLU A 94 70.724 -14.682 -53.768 1.00 0.00 C ATOM 1361 CD GLU A 94 70.197 -14.766 -55.188 1.00 0.00 C ATOM 1362 OE1 GLU A 94 70.939 -14.385 -56.118 1.00 0.00 O ATOM 1363 OE2 GLU A 94 69.045 -15.211 -55.369 1.00 0.00 O ATOM 0 H GLU A 94 73.077 -17.612 -52.472 1.00 0.00 H new ATOM 0 HA GLU A 94 72.930 -14.891 -52.001 1.00 0.00 H new ATOM 0 HB2 GLU A 94 72.416 -15.934 -54.150 1.00 0.00 H new ATOM 0 HB3 GLU A 94 71.041 -16.775 -53.462 1.00 0.00 H new ATOM 0 HG2 GLU A 94 69.884 -14.645 -53.074 1.00 0.00 H new ATOM 0 HG3 GLU A 94 71.280 -13.752 -53.645 1.00 0.00 H new ATOM 1370 N TYR A 95 70.688 -16.590 -50.365 1.00 0.00 N ATOM 1371 CA TYR A 95 69.644 -16.505 -49.352 1.00 0.00 C ATOM 1372 C TYR A 95 70.210 -16.004 -48.027 1.00 0.00 C ATOM 1373 O TYR A 95 69.771 -14.984 -47.496 1.00 0.00 O ATOM 1374 CB TYR A 95 68.983 -17.870 -49.153 1.00 0.00 C ATOM 1375 CG TYR A 95 67.481 -17.799 -48.995 1.00 0.00 C ATOM 1376 CD1 TYR A 95 66.648 -17.742 -50.105 1.00 0.00 C ATOM 1377 CD2 TYR A 95 66.896 -17.790 -47.735 1.00 0.00 C ATOM 1378 CE1 TYR A 95 65.275 -17.676 -49.965 1.00 0.00 C ATOM 1379 CE2 TYR A 95 65.524 -17.726 -47.585 1.00 0.00 C ATOM 1380 CZ TYR A 95 64.718 -17.668 -48.703 1.00 0.00 C ATOM 1381 OH TYR A 95 63.351 -17.604 -48.559 1.00 0.00 O ATOM 0 H TYR A 95 71.014 -17.538 -50.556 1.00 0.00 H new ATOM 0 HA TYR A 95 68.895 -15.794 -49.699 1.00 0.00 H new ATOM 0 HB2 TYR A 95 69.220 -18.507 -50.005 1.00 0.00 H new ATOM 0 HB3 TYR A 95 69.411 -18.346 -48.271 1.00 0.00 H new ATOM 0 HD1 TYR A 95 67.081 -17.749 -51.094 1.00 0.00 H new ATOM 0 HD2 TYR A 95 67.524 -17.834 -46.858 1.00 0.00 H new ATOM 0 HE1 TYR A 95 64.642 -17.631 -50.839 1.00 0.00 H new ATOM 0 HE2 TYR A 95 65.085 -17.721 -46.598 1.00 0.00 H new ATOM 0 HH TYR A 95 63.122 -17.608 -47.606 1.00 0.00 H new ATOM 1391 N VAL A 96 71.190 -16.730 -47.498 1.00 0.00 N ATOM 1392 CA VAL A 96 71.820 -16.360 -46.236 1.00 0.00 C ATOM 1393 C VAL A 96 72.502 -15.000 -46.339 1.00 0.00 C ATOM 1394 O VAL A 96 72.194 -14.081 -45.581 1.00 0.00 O ATOM 1395 CB VAL A 96 72.858 -17.410 -45.797 1.00 0.00 C ATOM 1396 CG1 VAL A 96 73.311 -17.150 -44.369 1.00 0.00 C ATOM 1397 CG2 VAL A 96 72.286 -18.813 -45.936 1.00 0.00 C ATOM 0 H VAL A 96 71.565 -17.578 -47.924 1.00 0.00 H new ATOM 0 HA VAL A 96 71.027 -16.310 -45.490 1.00 0.00 H new ATOM 0 HB VAL A 96 73.728 -17.330 -46.448 1.00 0.00 H new ATOM 0 HG11 VAL A 96 74.044 -17.902 -44.077 1.00 0.00 H new ATOM 0 HG12 VAL A 96 73.762 -16.160 -44.305 1.00 0.00 H new ATOM 0 HG13 VAL A 96 72.452 -17.202 -43.700 1.00 0.00 H new ATOM 0 HG21 VAL A 96 73.032 -19.543 -45.622 1.00 0.00 H new ATOM 0 HG22 VAL A 96 71.399 -18.908 -45.310 1.00 0.00 H new ATOM 0 HG23 VAL A 96 72.016 -18.995 -46.976 1.00 0.00 H new ATOM 1407 N SER A 97 73.429 -14.880 -47.284 1.00 0.00 N ATOM 1408 CA SER A 97 74.158 -13.633 -47.485 1.00 0.00 C ATOM 1409 C SER A 97 73.202 -12.495 -47.830 1.00 0.00 C ATOM 1410 O SER A 97 73.472 -11.332 -47.534 1.00 0.00 O ATOM 1411 CB SER A 97 75.195 -13.798 -48.597 1.00 0.00 C ATOM 1412 OG SER A 97 76.230 -12.837 -48.477 1.00 0.00 O ATOM 0 H SER A 97 73.693 -15.631 -47.922 1.00 0.00 H new ATOM 0 HA SER A 97 74.670 -13.385 -46.555 1.00 0.00 H new ATOM 0 HB2 SER A 97 75.620 -14.801 -48.556 1.00 0.00 H new ATOM 0 HB3 SER A 97 74.711 -13.696 -49.568 1.00 0.00 H new ATOM 0 HG SER A 97 76.881 -12.965 -49.199 1.00 0.00 H new ATOM 1418 N GLY A 98 72.082 -12.841 -48.458 1.00 0.00 N ATOM 1419 CA GLY A 98 71.103 -11.838 -48.833 1.00 0.00 C ATOM 1420 C GLY A 98 70.386 -11.250 -47.634 1.00 0.00 C ATOM 1421 O GLY A 98 69.901 -10.119 -47.685 1.00 0.00 O ATOM 0 H GLY A 98 71.836 -13.797 -48.713 1.00 0.00 H new ATOM 0 HA2 GLY A 98 71.599 -11.039 -49.384 1.00 0.00 H new ATOM 0 HA3 GLY A 98 70.371 -12.283 -49.507 1.00 0.00 H new ATOM 1425 N ARG A 99 70.317 -12.019 -46.552 1.00 0.00 N ATOM 1426 CA ARG A 99 69.652 -11.568 -45.336 1.00 0.00 C ATOM 1427 C ARG A 99 70.601 -10.745 -44.470 1.00 0.00 C ATOM 1428 O ARG A 99 70.190 -10.149 -43.474 1.00 0.00 O ATOM 1429 CB ARG A 99 69.130 -12.767 -44.541 1.00 0.00 C ATOM 1430 CG ARG A 99 67.825 -12.491 -43.811 1.00 0.00 C ATOM 1431 CD ARG A 99 67.257 -13.757 -43.189 1.00 0.00 C ATOM 1432 NE ARG A 99 67.553 -13.846 -41.762 1.00 0.00 N ATOM 1433 CZ ARG A 99 66.864 -13.201 -40.827 1.00 0.00 C ATOM 1434 NH1 ARG A 99 65.844 -12.426 -41.167 1.00 0.00 N ATOM 1435 NH2 ARG A 99 67.194 -13.333 -39.548 1.00 0.00 N ATOM 0 H ARG A 99 70.713 -12.957 -46.493 1.00 0.00 H new ATOM 0 HA ARG A 99 68.811 -10.937 -45.624 1.00 0.00 H new ATOM 0 HB2 ARG A 99 68.986 -13.608 -45.220 1.00 0.00 H new ATOM 0 HB3 ARG A 99 69.886 -13.068 -43.816 1.00 0.00 H new ATOM 0 HG2 ARG A 99 67.992 -11.746 -43.034 1.00 0.00 H new ATOM 0 HG3 ARG A 99 67.100 -12.069 -44.507 1.00 0.00 H new ATOM 0 HD2 ARG A 99 66.177 -13.781 -43.337 1.00 0.00 H new ATOM 0 HD3 ARG A 99 67.668 -14.628 -43.700 1.00 0.00 H new ATOM 0 HE ARG A 99 68.331 -14.436 -41.467 1.00 0.00 H new ATOM 0 HH11 ARG A 99 65.586 -12.324 -42.149 1.00 0.00 H new ATOM 0 HH12 ARG A 99 65.317 -11.932 -40.447 1.00 0.00 H new ATOM 0 HH21 ARG A 99 67.977 -13.930 -39.282 1.00 0.00 H new ATOM 0 HH22 ARG A 99 66.664 -12.837 -38.831 1.00 0.00 H new ATOM 1449 N VAL A 100 71.873 -10.717 -44.857 1.00 0.00 N ATOM 1450 CA VAL A 100 72.880 -9.967 -44.117 1.00 0.00 C ATOM 1451 C VAL A 100 72.647 -8.465 -44.239 1.00 0.00 C ATOM 1452 O VAL A 100 72.337 -7.791 -43.256 1.00 0.00 O ATOM 1453 CB VAL A 100 74.301 -10.297 -44.611 1.00 0.00 C ATOM 1454 CG1 VAL A 100 75.328 -9.425 -43.905 1.00 0.00 C ATOM 1455 CG2 VAL A 100 74.608 -11.772 -44.401 1.00 0.00 C ATOM 0 H VAL A 100 72.230 -11.205 -45.679 1.00 0.00 H new ATOM 0 HA VAL A 100 72.789 -10.262 -43.072 1.00 0.00 H new ATOM 0 HB VAL A 100 74.354 -10.086 -45.679 1.00 0.00 H new ATOM 0 HG11 VAL A 100 76.326 -9.673 -44.267 1.00 0.00 H new ATOM 0 HG12 VAL A 100 75.117 -8.376 -44.111 1.00 0.00 H new ATOM 0 HG13 VAL A 100 75.278 -9.601 -42.831 1.00 0.00 H new ATOM 0 HG21 VAL A 100 75.616 -11.988 -44.755 1.00 0.00 H new ATOM 0 HG22 VAL A 100 74.538 -12.011 -43.340 1.00 0.00 H new ATOM 0 HG23 VAL A 100 73.891 -12.376 -44.957 1.00 0.00 H new