USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 418 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 Set 1.1: A 40 CYS SG : rot -153:sc= 1.19 USER MOD Set 1.2: A 43 CYS SG : rot -95:sc= -2.06 USER MOD Set 1.3: A 70 CYS SG : rot -81:sc= 0.847 USER MOD Set 1.4: A 73 CYS SG : rot -30:sc= -1.85! USER MOD Set 2.1: A 24 CYS SG : rot -141:sc= -0.602 USER MOD Set 2.2: A 27 CYS SG : rot 180:sc= -1.16 USER MOD Set 2.3: A 29 CYS SG : rot -94:sc= -1.03! USER MOD Set 2.4: A 48 CYS SG : rot -143:sc= 0.853 USER MOD Set 2.5: A 51 CYS SG : rot 103:sc= 1.44 USER MOD Single : A 25 ASN : amide:sc= -2.23! C(o=-2.2!,f=-3.9!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -0.201 X(o=-0.2,f=-0.22) USER MOD Single : A 39 HIS : no HE2:sc= -3.72! C(o=-3.7!,f=-4.9!) USER MOD Single : A 42 ASN : amide:sc= -21! C(o=-21!,f=-25!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -69:sc= 1.2 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 60 MET CE :methyl 166:sc= 0 (180deg=-0.2) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 295 N ALA A 21 2.506 -12.035 -13.398 1.00 0.00 N ATOM 296 CA ALA A 21 3.531 -12.381 -12.422 1.00 0.00 C ATOM 297 C ALA A 21 3.451 -13.859 -12.057 1.00 0.00 C ATOM 298 O ALA A 21 2.930 -14.224 -11.003 1.00 0.00 O ATOM 299 CB ALA A 21 3.388 -11.520 -11.177 1.00 0.00 C ATOM 0 HA ALA A 21 4.507 -12.191 -12.868 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.161 -11.790 -10.457 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.495 -10.469 -11.447 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.406 -11.682 -10.733 1.00 0.00 H new ATOM 305 N PRO A 22 3.970 -14.729 -12.936 1.00 0.00 N ATOM 306 CA PRO A 22 3.966 -16.181 -12.724 1.00 0.00 C ATOM 307 C PRO A 22 5.026 -16.631 -11.727 1.00 0.00 C ATOM 308 O PRO A 22 5.005 -17.764 -11.244 1.00 0.00 O ATOM 309 CB PRO A 22 4.287 -16.726 -14.113 1.00 0.00 C ATOM 310 CG PRO A 22 5.137 -15.671 -14.732 1.00 0.00 C ATOM 311 CD PRO A 22 4.605 -14.360 -14.216 1.00 0.00 C ATOM 0 HA PRO A 22 3.021 -16.531 -12.308 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.814 -17.679 -14.055 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.380 -16.898 -14.693 1.00 0.00 H new ATOM 0 HG2 PRO A 22 6.184 -15.803 -14.459 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.083 -15.714 -15.820 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.403 -13.631 -14.073 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.888 -13.917 -14.907 1.00 0.00 H new ATOM 319 N ALA A 23 5.944 -15.729 -11.422 1.00 0.00 N ATOM 320 CA ALA A 23 7.015 -16.013 -10.477 1.00 0.00 C ATOM 321 C ALA A 23 7.185 -14.856 -9.503 1.00 0.00 C ATOM 322 O ALA A 23 6.807 -13.724 -9.804 1.00 0.00 O ATOM 323 CB ALA A 23 8.316 -16.283 -11.217 1.00 0.00 C ATOM 0 H ALA A 23 5.970 -14.789 -11.817 1.00 0.00 H new ATOM 0 HA ALA A 23 6.749 -16.905 -9.909 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.107 -16.494 -10.497 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.188 -17.141 -11.877 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.587 -15.408 -11.808 1.00 0.00 H new ATOM 329 N CYS A 24 7.736 -15.140 -8.327 1.00 0.00 N ATOM 330 CA CYS A 24 7.932 -14.118 -7.308 1.00 0.00 C ATOM 331 C CYS A 24 8.824 -12.990 -7.811 1.00 0.00 C ATOM 332 O CYS A 24 9.956 -13.215 -8.240 1.00 0.00 O ATOM 333 CB CYS A 24 8.535 -14.747 -6.053 1.00 0.00 C ATOM 334 SG CYS A 24 8.240 -13.801 -4.545 1.00 0.00 S ATOM 0 H CYS A 24 8.055 -16.071 -8.057 1.00 0.00 H new ATOM 0 HA CYS A 24 6.959 -13.689 -7.068 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.124 -15.749 -5.928 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.610 -14.859 -6.195 1.00 0.00 H new ATOM 0 HG CYS A 24 9.303 -13.832 -3.798 1.00 0.00 H new ATOM 340 N ASN A 25 8.299 -11.772 -7.742 1.00 0.00 N ATOM 341 CA ASN A 25 9.029 -10.585 -8.175 1.00 0.00 C ATOM 342 C ASN A 25 10.308 -10.401 -7.364 1.00 0.00 C ATOM 343 O ASN A 25 11.274 -9.803 -7.837 1.00 0.00 O ATOM 344 CB ASN A 25 8.142 -9.345 -8.038 1.00 0.00 C ATOM 345 CG ASN A 25 6.989 -9.341 -9.023 1.00 0.00 C ATOM 346 OD1 ASN A 25 5.848 -9.624 -8.659 1.00 0.00 O ATOM 347 ND2 ASN A 25 7.279 -9.014 -10.277 1.00 0.00 N ATOM 0 H ASN A 25 7.362 -11.579 -7.387 1.00 0.00 H new ATOM 0 HA ASN A 25 9.304 -10.719 -9.221 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.748 -9.295 -7.023 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.747 -8.451 -8.189 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.542 -8.990 -10.981 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.239 -8.786 -10.536 1.00 0.00 H new ATOM 354 N GLY A 26 10.295 -10.889 -6.127 1.00 0.00 N ATOM 355 CA GLY A 26 11.447 -10.734 -5.259 1.00 0.00 C ATOM 356 C GLY A 26 12.479 -11.843 -5.384 1.00 0.00 C ATOM 357 O GLY A 26 13.660 -11.567 -5.600 1.00 0.00 O ATOM 0 H GLY A 26 9.508 -11.388 -5.711 1.00 0.00 H new ATOM 0 HA2 GLY A 26 11.927 -9.781 -5.479 1.00 0.00 H new ATOM 0 HA3 GLY A 26 11.105 -10.687 -4.225 1.00 0.00 H new ATOM 361 N CYS A 27 12.053 -13.093 -5.216 1.00 0.00 N ATOM 362 CA CYS A 27 12.984 -14.221 -5.279 1.00 0.00 C ATOM 363 C CYS A 27 12.892 -14.996 -6.592 1.00 0.00 C ATOM 364 O CYS A 27 13.680 -15.913 -6.826 1.00 0.00 O ATOM 365 CB CYS A 27 12.748 -15.167 -4.101 1.00 0.00 C ATOM 366 SG CYS A 27 11.158 -16.028 -4.149 1.00 0.00 S ATOM 0 H CYS A 27 11.082 -13.350 -5.037 1.00 0.00 H new ATOM 0 HA CYS A 27 13.988 -13.801 -5.224 1.00 0.00 H new ATOM 0 HB2 CYS A 27 13.548 -15.907 -4.077 1.00 0.00 H new ATOM 0 HB3 CYS A 27 12.812 -14.598 -3.174 1.00 0.00 H new ATOM 0 HG CYS A 27 11.054 -16.805 -3.112 1.00 0.00 H new ATOM 372 N GLY A 28 11.957 -14.627 -7.459 1.00 0.00 N ATOM 373 CA GLY A 28 11.838 -15.311 -8.736 1.00 0.00 C ATOM 374 C GLY A 28 11.295 -16.725 -8.621 1.00 0.00 C ATOM 375 O GLY A 28 11.275 -17.463 -9.607 1.00 0.00 O ATOM 0 H GLY A 28 11.285 -13.875 -7.305 1.00 0.00 H new ATOM 0 HA2 GLY A 28 11.185 -14.732 -9.389 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.817 -15.345 -9.213 1.00 0.00 H new ATOM 379 N CYS A 29 10.850 -17.112 -7.428 1.00 0.00 N ATOM 380 CA CYS A 29 10.307 -18.453 -7.231 1.00 0.00 C ATOM 381 C CYS A 29 8.968 -18.591 -7.944 1.00 0.00 C ATOM 382 O CYS A 29 8.193 -17.638 -8.018 1.00 0.00 O ATOM 383 CB CYS A 29 10.155 -18.771 -5.743 1.00 0.00 C ATOM 384 SG CYS A 29 8.697 -18.033 -4.970 1.00 0.00 S ATOM 0 H CYS A 29 10.854 -16.525 -6.594 1.00 0.00 H new ATOM 0 HA CYS A 29 11.008 -19.170 -7.659 1.00 0.00 H new ATOM 0 HB2 CYS A 29 10.110 -19.853 -5.617 1.00 0.00 H new ATOM 0 HB3 CYS A 29 11.045 -18.426 -5.217 1.00 0.00 H new ATOM 0 HG CYS A 29 9.023 -16.900 -4.422 1.00 0.00 H new ATOM 390 N VAL A 30 8.709 -19.774 -8.489 1.00 0.00 N ATOM 391 CA VAL A 30 7.471 -20.019 -9.221 1.00 0.00 C ATOM 392 C VAL A 30 6.308 -20.335 -8.289 1.00 0.00 C ATOM 393 O VAL A 30 6.452 -21.095 -7.331 1.00 0.00 O ATOM 394 CB VAL A 30 7.611 -21.181 -10.220 1.00 0.00 C ATOM 395 CG1 VAL A 30 6.712 -20.955 -11.424 1.00 0.00 C ATOM 396 CG2 VAL A 30 9.059 -21.365 -10.646 1.00 0.00 C ATOM 0 H VAL A 30 9.337 -20.576 -8.439 1.00 0.00 H new ATOM 0 HA VAL A 30 7.266 -19.095 -9.761 1.00 0.00 H new ATOM 0 HB VAL A 30 7.295 -22.099 -9.724 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.822 -21.785 -12.121 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.674 -20.892 -11.096 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.994 -20.026 -11.919 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.128 -22.193 -11.352 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.417 -20.452 -11.121 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.671 -21.583 -9.771 1.00 0.00 H new ATOM 406 N PHE A 31 5.152 -19.758 -8.590 1.00 0.00 N ATOM 407 CA PHE A 31 3.954 -19.988 -7.792 1.00 0.00 C ATOM 408 C PHE A 31 3.269 -21.277 -8.230 1.00 0.00 C ATOM 409 O PHE A 31 3.097 -21.539 -9.421 1.00 0.00 O ATOM 410 CB PHE A 31 2.981 -18.813 -7.922 1.00 0.00 C ATOM 411 CG PHE A 31 3.540 -17.510 -7.429 1.00 0.00 C ATOM 412 CD1 PHE A 31 3.598 -17.233 -6.073 1.00 0.00 C ATOM 413 CD2 PHE A 31 4.011 -16.562 -8.324 1.00 0.00 C ATOM 414 CE1 PHE A 31 4.115 -16.035 -5.618 1.00 0.00 C ATOM 415 CE2 PHE A 31 4.530 -15.363 -7.875 1.00 0.00 C ATOM 416 CZ PHE A 31 4.581 -15.099 -6.519 1.00 0.00 C ATOM 0 H PHE A 31 5.018 -19.127 -9.381 1.00 0.00 H new ATOM 0 HA PHE A 31 4.253 -20.078 -6.748 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.695 -18.703 -8.968 1.00 0.00 H new ATOM 0 HB3 PHE A 31 2.072 -19.042 -7.366 1.00 0.00 H new ATOM 0 HD1 PHE A 31 3.235 -17.962 -5.363 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.972 -16.763 -9.384 1.00 0.00 H new ATOM 0 HE1 PHE A 31 4.154 -15.831 -4.558 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.895 -14.633 -8.582 1.00 0.00 H new ATOM 0 HZ PHE A 31 4.985 -14.162 -6.165 1.00 0.00 H new ATOM 426 N THR A 32 2.881 -22.071 -7.241 1.00 0.00 N ATOM 427 CA THR A 32 2.210 -23.340 -7.490 1.00 0.00 C ATOM 428 C THR A 32 0.917 -23.435 -6.691 1.00 0.00 C ATOM 429 O THR A 32 0.641 -22.593 -5.835 1.00 0.00 O ATOM 430 CB THR A 32 3.130 -24.512 -7.142 1.00 0.00 C ATOM 431 OG1 THR A 32 3.233 -24.671 -5.738 1.00 0.00 O ATOM 432 CG2 THR A 32 4.531 -24.355 -7.692 1.00 0.00 C ATOM 0 H THR A 32 3.020 -21.857 -6.253 1.00 0.00 H new ATOM 0 HA THR A 32 1.965 -23.389 -8.551 1.00 0.00 H new ATOM 0 HB THR A 32 2.671 -25.386 -7.604 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.824 -25.426 -5.537 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.132 -25.220 -7.410 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.489 -24.282 -8.779 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.983 -23.451 -7.284 1.00 0.00 H new ATOM 440 N THR A 33 0.124 -24.459 -6.977 1.00 0.00 N ATOM 441 CA THR A 33 -1.144 -24.661 -6.288 1.00 0.00 C ATOM 442 C THR A 33 -0.974 -24.572 -4.774 1.00 0.00 C ATOM 443 O THR A 33 -1.785 -23.944 -4.093 1.00 0.00 O ATOM 444 CB THR A 33 -1.741 -26.018 -6.662 1.00 0.00 C ATOM 445 OG1 THR A 33 -1.808 -26.165 -8.070 1.00 0.00 O ATOM 446 CG2 THR A 33 -3.137 -26.226 -6.114 1.00 0.00 C ATOM 0 H THR A 33 0.337 -25.164 -7.683 1.00 0.00 H new ATOM 0 HA THR A 33 -1.823 -23.868 -6.603 1.00 0.00 H new ATOM 0 HB THR A 33 -1.077 -26.760 -6.218 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.191 -27.040 -8.290 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.503 -27.207 -6.415 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.114 -26.165 -5.026 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.800 -25.455 -6.506 1.00 0.00 H new ATOM 454 N THR A 34 0.074 -25.197 -4.245 1.00 0.00 N ATOM 455 CA THR A 34 0.311 -25.163 -2.806 1.00 0.00 C ATOM 456 C THR A 34 0.652 -23.747 -2.350 1.00 0.00 C ATOM 457 O THR A 34 0.263 -23.336 -1.257 1.00 0.00 O ATOM 458 CB THR A 34 1.417 -26.139 -2.401 1.00 0.00 C ATOM 459 OG1 THR A 34 1.094 -27.459 -2.799 1.00 0.00 O ATOM 460 CG2 THR A 34 1.680 -26.157 -0.911 1.00 0.00 C ATOM 0 H THR A 34 0.762 -25.725 -4.781 1.00 0.00 H new ATOM 0 HA THR A 34 -0.608 -25.475 -2.310 1.00 0.00 H new ATOM 0 HB THR A 34 2.315 -25.786 -2.908 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.815 -28.067 -2.532 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.475 -26.869 -0.690 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.983 -25.163 -0.583 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.772 -26.452 -0.385 1.00 0.00 H new ATOM 468 N VAL A 35 1.372 -23.001 -3.177 1.00 0.00 N ATOM 469 CA VAL A 35 1.738 -21.638 -2.820 1.00 0.00 C ATOM 470 C VAL A 35 0.685 -20.644 -3.279 1.00 0.00 C ATOM 471 O VAL A 35 0.500 -20.415 -4.474 1.00 0.00 O ATOM 472 CB VAL A 35 3.080 -21.217 -3.440 1.00 0.00 C ATOM 473 CG1 VAL A 35 3.347 -19.743 -3.175 1.00 0.00 C ATOM 474 CG2 VAL A 35 4.222 -22.067 -2.912 1.00 0.00 C ATOM 0 H VAL A 35 1.710 -23.311 -4.088 1.00 0.00 H new ATOM 0 HA VAL A 35 1.820 -21.629 -1.733 1.00 0.00 H new ATOM 0 HB VAL A 35 3.017 -21.374 -4.517 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.301 -19.460 -3.620 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.550 -19.144 -3.615 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.382 -19.567 -2.100 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.157 -21.745 -3.370 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.289 -21.954 -1.830 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.040 -23.113 -3.157 1.00 0.00 H new ATOM 484 N ARG A 36 0.020 -20.043 -2.311 1.00 0.00 N ATOM 485 CA ARG A 36 -1.005 -19.044 -2.583 1.00 0.00 C ATOM 486 C ARG A 36 -0.354 -17.749 -3.048 1.00 0.00 C ATOM 487 O ARG A 36 0.740 -17.398 -2.606 1.00 0.00 O ATOM 488 CB ARG A 36 -1.844 -18.795 -1.329 1.00 0.00 C ATOM 489 CG ARG A 36 -2.607 -20.025 -0.863 1.00 0.00 C ATOM 490 CD ARG A 36 -3.455 -19.728 0.361 1.00 0.00 C ATOM 491 NE ARG A 36 -4.016 -20.944 0.943 1.00 0.00 N ATOM 492 CZ ARG A 36 -4.895 -20.945 1.940 1.00 0.00 C ATOM 493 NH1 ARG A 36 -5.307 -19.798 2.460 1.00 0.00 N ATOM 494 NH2 ARG A 36 -5.361 -22.092 2.414 1.00 0.00 N ATOM 0 H ARG A 36 0.171 -20.229 -1.319 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.660 -19.413 -3.372 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.191 -18.454 -0.525 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.552 -17.990 -1.528 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.246 -20.385 -1.670 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.903 -20.825 -0.633 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.848 -19.215 1.107 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.263 -19.050 0.087 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.717 -21.842 0.563 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.950 -18.915 2.095 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.982 -19.798 3.225 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.045 -22.975 2.014 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.035 -22.091 3.179 1.00 0.00 H new ATOM 508 N ARG A 37 -1.029 -17.048 -3.948 1.00 0.00 N ATOM 509 CA ARG A 37 -0.510 -15.795 -4.478 1.00 0.00 C ATOM 510 C ARG A 37 -0.843 -14.640 -3.547 1.00 0.00 C ATOM 511 O ARG A 37 -1.930 -14.585 -2.971 1.00 0.00 O ATOM 512 CB ARG A 37 -1.079 -15.531 -5.871 1.00 0.00 C ATOM 513 CG ARG A 37 -0.405 -14.378 -6.593 1.00 0.00 C ATOM 514 CD ARG A 37 -1.072 -14.100 -7.929 1.00 0.00 C ATOM 515 NE ARG A 37 -1.124 -15.295 -8.766 1.00 0.00 N ATOM 516 CZ ARG A 37 -0.095 -15.745 -9.474 1.00 0.00 C ATOM 517 NH1 ARG A 37 1.050 -15.080 -9.479 1.00 0.00 N ATOM 518 NH2 ARG A 37 -0.213 -16.855 -10.189 1.00 0.00 N ATOM 0 H ARG A 37 -1.935 -17.325 -4.326 1.00 0.00 H new ATOM 0 HA ARG A 37 0.574 -15.877 -4.552 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -0.979 -16.434 -6.473 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.145 -15.322 -5.785 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.444 -13.484 -5.971 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.648 -14.610 -6.751 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -2.083 -13.729 -7.761 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.527 -13.314 -8.451 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.001 -15.814 -8.809 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.143 -14.220 -8.938 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.839 -15.428 -10.024 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.096 -17.366 -10.196 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.579 -17.198 -10.732 1.00 0.00 H new ATOM 532 N HIS A 38 0.099 -13.718 -3.401 1.00 0.00 N ATOM 533 CA HIS A 38 -0.097 -12.566 -2.535 1.00 0.00 C ATOM 534 C HIS A 38 0.551 -11.316 -3.118 1.00 0.00 C ATOM 535 O HIS A 38 1.344 -11.393 -4.057 1.00 0.00 O ATOM 536 CB HIS A 38 0.473 -12.845 -1.143 1.00 0.00 C ATOM 537 CG HIS A 38 -0.205 -13.976 -0.431 1.00 0.00 C ATOM 538 ND1 HIS A 38 -1.480 -13.882 0.086 1.00 0.00 N ATOM 539 CD2 HIS A 38 0.225 -15.227 -0.145 1.00 0.00 C ATOM 540 CE1 HIS A 38 -1.805 -15.028 0.661 1.00 0.00 C ATOM 541 NE2 HIS A 38 -0.788 -15.859 0.533 1.00 0.00 N ATOM 0 H HIS A 38 1.004 -13.746 -3.870 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.170 -12.389 -2.457 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.536 -13.069 -1.233 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.388 -11.943 -0.537 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.185 -15.649 -0.402 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.742 -15.246 1.151 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.759 -16.817 0.882 1.00 0.00 H new ATOM 550 N HIS A 39 0.197 -10.168 -2.563 1.00 0.00 N ATOM 551 CA HIS A 39 0.734 -8.897 -3.036 1.00 0.00 C ATOM 552 C HIS A 39 1.253 -8.045 -1.887 1.00 0.00 C ATOM 553 O HIS A 39 0.722 -8.087 -0.778 1.00 0.00 O ATOM 554 CB HIS A 39 -0.340 -8.130 -3.808 1.00 0.00 C ATOM 555 CG HIS A 39 -0.791 -8.830 -5.053 1.00 0.00 C ATOM 556 ND1 HIS A 39 -1.878 -9.678 -5.088 1.00 0.00 N ATOM 557 CD2 HIS A 39 -0.299 -8.799 -6.314 1.00 0.00 C ATOM 558 CE1 HIS A 39 -2.035 -10.139 -6.317 1.00 0.00 C ATOM 559 NE2 HIS A 39 -1.090 -9.620 -7.079 1.00 0.00 N ATOM 0 H HIS A 39 -0.459 -10.087 -1.786 1.00 0.00 H new ATOM 0 HA HIS A 39 1.573 -9.116 -3.697 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.200 -7.970 -3.158 1.00 0.00 H new ATOM 0 HB3 HIS A 39 0.046 -7.146 -4.073 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -2.469 -9.913 -4.290 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.556 -8.234 -6.655 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.805 -10.823 -6.642 1.00 0.00 H new ATOM 568 N CYS A 40 2.278 -7.244 -2.169 1.00 0.00 N ATOM 569 CA CYS A 40 2.861 -6.348 -1.183 1.00 0.00 C ATOM 570 C CYS A 40 2.142 -5.002 -1.242 1.00 0.00 C ATOM 571 O CYS A 40 1.824 -4.500 -2.321 1.00 0.00 O ATOM 572 CB CYS A 40 4.356 -6.172 -1.468 1.00 0.00 C ATOM 573 SG CYS A 40 5.166 -4.918 -0.452 1.00 0.00 S ATOM 0 H CYS A 40 2.724 -7.200 -3.085 1.00 0.00 H new ATOM 0 HA CYS A 40 2.746 -6.769 -0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.858 -7.127 -1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.485 -5.910 -2.518 1.00 0.00 H new ATOM 0 HG CYS A 40 6.185 -4.430 -1.095 1.00 0.00 H new ATOM 579 N ARG A 41 1.855 -4.443 -0.069 1.00 0.00 N ATOM 580 CA ARG A 41 1.132 -3.178 0.036 1.00 0.00 C ATOM 581 C ARG A 41 1.976 -1.979 -0.396 1.00 0.00 C ATOM 582 O ARG A 41 1.470 -0.860 -0.486 1.00 0.00 O ATOM 583 CB ARG A 41 0.653 -2.987 1.475 1.00 0.00 C ATOM 584 CG ARG A 41 -0.281 -1.804 1.657 1.00 0.00 C ATOM 585 CD ARG A 41 -1.609 -2.035 0.958 1.00 0.00 C ATOM 586 NE ARG A 41 -2.508 -0.895 1.099 1.00 0.00 N ATOM 587 CZ ARG A 41 -3.560 -0.688 0.317 1.00 0.00 C ATOM 588 NH1 ARG A 41 -3.832 -1.533 -0.668 1.00 0.00 N ATOM 589 NH2 ARG A 41 -4.340 0.366 0.515 1.00 0.00 N ATOM 0 H ARG A 41 2.115 -4.850 0.829 1.00 0.00 H new ATOM 0 HA ARG A 41 0.282 -3.228 -0.644 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.144 -3.894 1.802 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.520 -2.857 2.123 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.452 -1.634 2.720 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.189 -0.903 1.261 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.433 -2.228 -0.100 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.085 -2.925 1.370 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.318 -0.220 1.839 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -3.232 -2.343 -0.825 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.641 -1.373 -1.268 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.132 1.020 1.270 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.148 0.523 -0.087 1.00 0.00 H new ATOM 603 N ASN A 42 3.254 -2.206 -0.657 1.00 0.00 N ATOM 604 CA ASN A 42 4.150 -1.132 -1.070 1.00 0.00 C ATOM 605 C ASN A 42 4.384 -1.131 -2.580 1.00 0.00 C ATOM 606 O ASN A 42 3.947 -0.218 -3.280 1.00 0.00 O ATOM 607 CB ASN A 42 5.486 -1.251 -0.335 1.00 0.00 C ATOM 608 CG ASN A 42 5.389 -0.832 1.115 1.00 0.00 C ATOM 609 OD1 ASN A 42 4.965 0.279 1.420 1.00 0.00 O ATOM 610 ND2 ASN A 42 5.791 -1.719 2.016 1.00 0.00 N ATOM 0 H ASN A 42 3.696 -3.123 -0.591 1.00 0.00 H new ATOM 0 HA ASN A 42 3.672 -0.188 -0.810 1.00 0.00 H new ATOM 0 HB2 ASN A 42 5.836 -2.282 -0.389 1.00 0.00 H new ATOM 0 HB3 ASN A 42 6.230 -0.634 -0.839 1.00 0.00 H new ATOM 0 HD21 ASN A 42 5.755 -1.489 3.009 1.00 0.00 H new ATOM 0 HD22 ASN A 42 6.136 -2.631 1.716 1.00 0.00 H new ATOM 617 N CYS A 43 5.096 -2.133 -3.075 1.00 0.00 N ATOM 618 CA CYS A 43 5.409 -2.214 -4.499 1.00 0.00 C ATOM 619 C CYS A 43 4.221 -2.690 -5.327 1.00 0.00 C ATOM 620 O CYS A 43 4.140 -2.417 -6.524 1.00 0.00 O ATOM 621 CB CYS A 43 6.604 -3.138 -4.727 1.00 0.00 C ATOM 622 SG CYS A 43 6.341 -4.844 -4.187 1.00 0.00 S ATOM 0 H CYS A 43 5.468 -2.900 -2.516 1.00 0.00 H new ATOM 0 HA CYS A 43 5.657 -1.205 -4.830 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.850 -3.139 -5.789 1.00 0.00 H new ATOM 0 HB3 CYS A 43 7.468 -2.732 -4.201 1.00 0.00 H new ATOM 0 HG CYS A 43 6.816 -4.997 -2.987 1.00 0.00 H new ATOM 628 N GLY A 44 3.295 -3.390 -4.687 1.00 0.00 N ATOM 629 CA GLY A 44 2.125 -3.873 -5.396 1.00 0.00 C ATOM 630 C GLY A 44 2.442 -5.037 -6.313 1.00 0.00 C ATOM 631 O GLY A 44 1.699 -5.319 -7.251 1.00 0.00 O ATOM 0 H GLY A 44 3.331 -3.631 -3.697 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.367 -4.179 -4.674 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.697 -3.059 -5.982 1.00 0.00 H new ATOM 635 N TYR A 45 3.546 -5.719 -6.033 1.00 0.00 N ATOM 636 CA TYR A 45 3.963 -6.866 -6.828 1.00 0.00 C ATOM 637 C TYR A 45 3.545 -8.159 -6.146 1.00 0.00 C ATOM 638 O TYR A 45 3.248 -8.174 -4.951 1.00 0.00 O ATOM 639 CB TYR A 45 5.477 -6.865 -7.046 1.00 0.00 C ATOM 640 CG TYR A 45 6.003 -5.627 -7.741 1.00 0.00 C ATOM 641 CD1 TYR A 45 5.349 -5.091 -8.844 1.00 0.00 C ATOM 642 CD2 TYR A 45 7.159 -4.999 -7.296 1.00 0.00 C ATOM 643 CE1 TYR A 45 5.833 -3.962 -9.481 1.00 0.00 C ATOM 644 CE2 TYR A 45 7.649 -3.872 -7.927 1.00 0.00 C ATOM 645 CZ TYR A 45 6.984 -3.359 -9.018 1.00 0.00 C ATOM 646 OH TYR A 45 7.471 -2.237 -9.650 1.00 0.00 O ATOM 0 H TYR A 45 4.170 -5.496 -5.258 1.00 0.00 H new ATOM 0 HA TYR A 45 3.474 -6.795 -7.800 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.972 -6.964 -6.080 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.749 -7.741 -7.634 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.449 -5.563 -9.210 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.684 -5.399 -6.441 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.313 -3.555 -10.336 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.549 -3.396 -7.566 1.00 0.00 H new ATOM 0 HH TYR A 45 8.287 -1.936 -9.199 1.00 0.00 H new ATOM 656 N VAL A 46 3.513 -9.237 -6.913 1.00 0.00 N ATOM 657 CA VAL A 46 3.117 -10.529 -6.371 1.00 0.00 C ATOM 658 C VAL A 46 4.261 -11.179 -5.601 1.00 0.00 C ATOM 659 O VAL A 46 5.379 -11.296 -6.103 1.00 0.00 O ATOM 660 CB VAL A 46 2.635 -11.491 -7.471 1.00 0.00 C ATOM 661 CG1 VAL A 46 2.349 -12.867 -6.886 1.00 0.00 C ATOM 662 CG2 VAL A 46 1.399 -10.932 -8.163 1.00 0.00 C ATOM 0 H VAL A 46 3.754 -9.245 -7.904 1.00 0.00 H new ATOM 0 HA VAL A 46 2.288 -10.337 -5.690 1.00 0.00 H new ATOM 0 HB VAL A 46 3.426 -11.593 -8.214 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.009 -13.535 -7.677 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.258 -13.268 -6.438 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.575 -12.784 -6.123 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.071 -11.625 -8.938 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.601 -10.801 -7.432 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.639 -9.969 -8.615 1.00 0.00 H new ATOM 672 N LEU A 47 3.962 -11.606 -4.380 1.00 0.00 N ATOM 673 CA LEU A 47 4.950 -12.256 -3.530 1.00 0.00 C ATOM 674 C LEU A 47 4.381 -13.529 -2.918 1.00 0.00 C ATOM 675 O LEU A 47 3.224 -13.561 -2.498 1.00 0.00 O ATOM 676 CB LEU A 47 5.389 -11.330 -2.387 1.00 0.00 C ATOM 677 CG LEU A 47 6.243 -10.121 -2.776 1.00 0.00 C ATOM 678 CD1 LEU A 47 7.608 -10.562 -3.268 1.00 0.00 C ATOM 679 CD2 LEU A 47 5.547 -9.271 -3.821 1.00 0.00 C ATOM 0 H LEU A 47 3.039 -11.513 -3.956 1.00 0.00 H new ATOM 0 HA LEU A 47 5.807 -12.495 -4.160 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.495 -10.967 -1.880 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.948 -11.923 -1.663 1.00 0.00 H new ATOM 0 HG LEU A 47 6.380 -9.510 -1.884 1.00 0.00 H new ATOM 0 HD11 LEU A 47 8.198 -9.686 -3.539 1.00 0.00 H new ATOM 0 HD12 LEU A 47 8.119 -11.113 -2.478 1.00 0.00 H new ATOM 0 HD13 LEU A 47 7.490 -11.204 -4.141 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.178 -8.420 -4.077 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.365 -9.869 -4.714 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.597 -8.912 -3.424 1.00 0.00 H new ATOM 691 N CYS A 48 5.208 -14.562 -2.832 1.00 0.00 N ATOM 692 CA CYS A 48 4.784 -15.814 -2.224 1.00 0.00 C ATOM 693 C CYS A 48 4.851 -15.664 -0.710 1.00 0.00 C ATOM 694 O CYS A 48 5.254 -14.612 -0.217 1.00 0.00 O ATOM 695 CB CYS A 48 5.666 -16.977 -2.689 1.00 0.00 C ATOM 696 SG CYS A 48 7.302 -17.019 -1.920 1.00 0.00 S ATOM 0 H CYS A 48 6.169 -14.558 -3.173 1.00 0.00 H new ATOM 0 HA CYS A 48 3.762 -16.038 -2.530 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.153 -17.915 -2.477 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.787 -16.917 -3.771 1.00 0.00 H new ATOM 0 HG CYS A 48 8.183 -17.406 -2.794 1.00 0.00 H new ATOM 702 N GLY A 49 4.459 -16.689 0.035 1.00 0.00 N ATOM 703 CA GLY A 49 4.502 -16.578 1.479 1.00 0.00 C ATOM 704 C GLY A 49 5.878 -16.193 1.984 1.00 0.00 C ATOM 705 O GLY A 49 6.021 -15.233 2.740 1.00 0.00 O ATOM 0 H GLY A 49 4.118 -17.580 -0.326 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.776 -15.834 1.806 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.207 -17.528 1.923 1.00 0.00 H new ATOM 709 N ASP A 50 6.888 -16.949 1.563 1.00 0.00 N ATOM 710 CA ASP A 50 8.270 -16.703 1.977 1.00 0.00 C ATOM 711 C ASP A 50 8.740 -15.282 1.674 1.00 0.00 C ATOM 712 O ASP A 50 9.507 -14.697 2.437 1.00 0.00 O ATOM 713 CB ASP A 50 9.213 -17.709 1.320 1.00 0.00 C ATOM 714 CG ASP A 50 9.112 -19.091 1.937 1.00 0.00 C ATOM 715 OD1 ASP A 50 8.517 -19.212 3.029 1.00 0.00 O ATOM 716 OD2 ASP A 50 9.633 -20.051 1.332 1.00 0.00 O ATOM 0 H ASP A 50 6.776 -17.742 0.932 1.00 0.00 H new ATOM 0 HA ASP A 50 8.293 -16.826 3.060 1.00 0.00 H new ATOM 0 HB2 ASP A 50 8.986 -17.773 0.256 1.00 0.00 H new ATOM 0 HB3 ASP A 50 10.239 -17.350 1.407 1.00 0.00 H new ATOM 721 N CYS A 51 8.278 -14.736 0.557 1.00 0.00 N ATOM 722 CA CYS A 51 8.658 -13.385 0.156 1.00 0.00 C ATOM 723 C CYS A 51 7.704 -12.349 0.737 1.00 0.00 C ATOM 724 O CYS A 51 7.886 -11.148 0.546 1.00 0.00 O ATOM 725 CB CYS A 51 8.698 -13.266 -1.367 1.00 0.00 C ATOM 726 SG CYS A 51 10.313 -13.648 -2.085 1.00 0.00 S ATOM 0 H CYS A 51 7.641 -15.205 -0.087 1.00 0.00 H new ATOM 0 HA CYS A 51 9.655 -13.191 0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 51 7.953 -13.937 -1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.415 -12.252 -1.651 1.00 0.00 H new ATOM 0 HG CYS A 51 10.284 -14.836 -2.612 1.00 0.00 H new ATOM 732 N SER A 52 6.692 -12.821 1.458 1.00 0.00 N ATOM 733 CA SER A 52 5.714 -11.945 2.084 1.00 0.00 C ATOM 734 C SER A 52 5.512 -12.353 3.540 1.00 0.00 C ATOM 735 O SER A 52 4.464 -12.095 4.130 1.00 0.00 O ATOM 736 CB SER A 52 4.383 -12.007 1.331 1.00 0.00 C ATOM 737 OG SER A 52 3.756 -13.265 1.506 1.00 0.00 O ATOM 0 H SER A 52 6.529 -13.814 1.623 1.00 0.00 H new ATOM 0 HA SER A 52 6.085 -10.921 2.048 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.723 -11.216 1.687 1.00 0.00 H new ATOM 0 HB3 SER A 52 4.553 -11.827 0.270 1.00 0.00 H new ATOM 0 HG SER A 52 4.272 -13.956 1.040 1.00 0.00 H new ATOM 743 N ARG A 53 6.535 -12.978 4.116 1.00 0.00 N ATOM 744 CA ARG A 53 6.480 -13.407 5.507 1.00 0.00 C ATOM 745 C ARG A 53 6.756 -12.241 6.451 1.00 0.00 C ATOM 746 O ARG A 53 6.429 -12.305 7.636 1.00 0.00 O ATOM 747 CB ARG A 53 7.475 -14.546 5.776 1.00 0.00 C ATOM 748 CG ARG A 53 7.030 -15.898 5.243 1.00 0.00 C ATOM 749 CD ARG A 53 7.942 -17.016 5.724 1.00 0.00 C ATOM 750 NE ARG A 53 7.525 -18.320 5.213 1.00 0.00 N ATOM 751 CZ ARG A 53 6.451 -18.973 5.650 1.00 0.00 C ATOM 752 NH1 ARG A 53 5.694 -18.447 6.604 1.00 0.00 N ATOM 753 NH2 ARG A 53 6.135 -20.153 5.134 1.00 0.00 N ATOM 0 H ARG A 53 7.410 -13.198 3.640 1.00 0.00 H new ATOM 0 HA ARG A 53 5.472 -13.776 5.694 1.00 0.00 H new ATOM 0 HB2 ARG A 53 8.435 -14.289 5.328 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.636 -14.627 6.851 1.00 0.00 H new ATOM 0 HG2 ARG A 53 6.008 -16.098 5.564 1.00 0.00 H new ATOM 0 HG3 ARG A 53 7.023 -15.876 4.153 1.00 0.00 H new ATOM 0 HD2 ARG A 53 8.964 -16.812 5.406 1.00 0.00 H new ATOM 0 HD3 ARG A 53 7.945 -17.038 6.814 1.00 0.00 H new ATOM 0 HE ARG A 53 8.088 -18.753 4.481 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.935 -17.540 7.004 1.00 0.00 H new ATOM 0 HH12 ARG A 53 4.871 -18.949 6.937 1.00 0.00 H new ATOM 0 HH21 ARG A 53 6.715 -20.561 4.401 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.312 -20.652 5.470 1.00 0.00 H new ATOM 767 N HIS A 54 7.370 -11.179 5.932 1.00 0.00 N ATOM 768 CA HIS A 54 7.691 -10.018 6.757 1.00 0.00 C ATOM 769 C HIS A 54 6.482 -9.118 6.959 1.00 0.00 C ATOM 770 O HIS A 54 5.491 -9.207 6.234 1.00 0.00 O ATOM 771 CB HIS A 54 8.810 -9.193 6.122 1.00 0.00 C ATOM 772 CG HIS A 54 10.136 -9.883 6.077 1.00 0.00 C ATOM 773 ND1 HIS A 54 10.905 -10.112 7.199 1.00 0.00 N ATOM 774 CD2 HIS A 54 10.842 -10.377 5.032 1.00 0.00 C ATOM 775 CE1 HIS A 54 12.028 -10.713 6.846 1.00 0.00 C ATOM 776 NE2 HIS A 54 12.012 -10.885 5.537 1.00 0.00 N ATOM 0 H HIS A 54 7.652 -11.099 4.955 1.00 0.00 H new ATOM 0 HA HIS A 54 8.014 -10.402 7.725 1.00 0.00 H new ATOM 0 HB2 HIS A 54 8.518 -8.927 5.106 1.00 0.00 H new ATOM 0 HB3 HIS A 54 8.918 -8.261 6.677 1.00 0.00 H new ATOM 0 HD2 HIS A 54 10.540 -10.372 3.995 1.00 0.00 H new ATOM 0 HE1 HIS A 54 12.822 -11.012 7.514 1.00 0.00 H new ATOM 0 HE2 HIS A 54 12.751 -11.325 4.989 1.00 0.00 H new ATOM 785 N ARG A 55 6.588 -8.234 7.943 1.00 0.00 N ATOM 786 CA ARG A 55 5.523 -7.291 8.245 1.00 0.00 C ATOM 787 C ARG A 55 6.110 -5.926 8.605 1.00 0.00 C ATOM 788 O ARG A 55 7.080 -5.837 9.355 1.00 0.00 O ATOM 789 CB ARG A 55 4.647 -7.825 9.376 1.00 0.00 C ATOM 790 CG ARG A 55 4.010 -9.164 9.050 1.00 0.00 C ATOM 791 CD ARG A 55 3.023 -9.589 10.122 1.00 0.00 C ATOM 792 NE ARG A 55 3.631 -9.612 11.447 1.00 0.00 N ATOM 793 CZ ARG A 55 3.038 -10.121 12.520 1.00 0.00 C ATOM 794 NH1 ARG A 55 1.828 -10.655 12.420 1.00 0.00 N ATOM 795 NH2 ARG A 55 3.653 -10.098 13.694 1.00 0.00 N ATOM 0 H ARG A 55 7.406 -8.152 8.547 1.00 0.00 H new ATOM 0 HA ARG A 55 4.898 -7.170 7.360 1.00 0.00 H new ATOM 0 HB2 ARG A 55 5.250 -7.926 10.279 1.00 0.00 H new ATOM 0 HB3 ARG A 55 3.863 -7.100 9.595 1.00 0.00 H new ATOM 0 HG2 ARG A 55 3.499 -9.100 8.089 1.00 0.00 H new ATOM 0 HG3 ARG A 55 4.787 -9.922 8.949 1.00 0.00 H new ATOM 0 HD2 ARG A 55 2.174 -8.905 10.125 1.00 0.00 H new ATOM 0 HD3 ARG A 55 2.634 -10.579 9.884 1.00 0.00 H new ATOM 0 HE ARG A 55 4.564 -9.215 11.556 1.00 0.00 H new ATOM 0 HH11 ARG A 55 1.352 -10.675 11.518 1.00 0.00 H new ATOM 0 HH12 ARG A 55 1.373 -11.046 13.245 1.00 0.00 H new ATOM 0 HH21 ARG A 55 4.584 -9.689 13.774 1.00 0.00 H new ATOM 0 HH22 ARG A 55 3.195 -10.490 14.517 1.00 0.00 H new ATOM 809 N ALA A 56 5.519 -4.872 8.062 1.00 0.00 N ATOM 810 CA ALA A 56 6.000 -3.518 8.328 1.00 0.00 C ATOM 811 C ALA A 56 4.930 -2.471 8.060 1.00 0.00 C ATOM 812 O ALA A 56 4.031 -2.683 7.249 1.00 0.00 O ATOM 813 CB ALA A 56 7.236 -3.226 7.492 1.00 0.00 C ATOM 0 H ALA A 56 4.713 -4.923 7.440 1.00 0.00 H new ATOM 0 HA ALA A 56 6.256 -3.464 9.386 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.585 -2.214 7.699 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.021 -3.939 7.743 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.989 -3.315 6.434 1.00 0.00 H new ATOM 819 N ALA A 57 5.052 -1.324 8.722 1.00 0.00 N ATOM 820 CA ALA A 57 4.117 -0.226 8.534 1.00 0.00 C ATOM 821 C ALA A 57 4.595 0.655 7.390 1.00 0.00 C ATOM 822 O ALA A 57 5.788 0.699 7.093 1.00 0.00 O ATOM 823 CB ALA A 57 3.978 0.585 9.813 1.00 0.00 C ATOM 0 H ALA A 57 5.794 -1.133 9.396 1.00 0.00 H new ATOM 0 HA ALA A 57 3.136 -0.631 8.287 1.00 0.00 H new ATOM 0 HB1 ALA A 57 3.274 1.402 9.651 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.611 -0.058 10.613 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.949 0.993 10.092 1.00 0.00 H new ATOM 829 N ILE A 58 3.671 1.355 6.746 1.00 0.00 N ATOM 830 CA ILE A 58 4.012 2.227 5.635 1.00 0.00 C ATOM 831 C ILE A 58 3.398 3.611 5.831 1.00 0.00 C ATOM 832 O ILE A 58 2.344 3.921 5.277 1.00 0.00 O ATOM 833 CB ILE A 58 3.527 1.621 4.308 1.00 0.00 C ATOM 834 CG1 ILE A 58 3.651 0.096 4.355 1.00 0.00 C ATOM 835 CG2 ILE A 58 4.322 2.189 3.146 1.00 0.00 C ATOM 836 CD1 ILE A 58 3.075 -0.601 3.141 1.00 0.00 C ATOM 0 H ILE A 58 2.678 1.334 6.976 1.00 0.00 H new ATOM 0 HA ILE A 58 5.097 2.327 5.601 1.00 0.00 H new ATOM 0 HB ILE A 58 2.479 1.881 4.162 1.00 0.00 H new ATOM 0 HG12 ILE A 58 4.703 -0.171 4.450 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.146 -0.273 5.248 1.00 0.00 H new ATOM 0 HG21 ILE A 58 3.967 1.750 2.213 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.192 3.271 3.111 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.378 1.954 3.278 1.00 0.00 H new ATOM 0 HD11 ILE A 58 3.200 -1.679 3.247 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.014 -0.365 3.055 1.00 0.00 H new ATOM 0 HD13 ILE A 58 3.596 -0.262 2.245 1.00 0.00 H new ATOM 848 N PRO A 59 4.048 4.448 6.656 1.00 0.00 N ATOM 849 CA PRO A 59 3.569 5.802 6.972 1.00 0.00 C ATOM 850 C PRO A 59 3.573 6.759 5.785 1.00 0.00 C ATOM 851 O PRO A 59 2.972 7.831 5.851 1.00 0.00 O ATOM 852 CB PRO A 59 4.534 6.280 8.058 1.00 0.00 C ATOM 853 CG PRO A 59 5.766 5.469 7.855 1.00 0.00 C ATOM 854 CD PRO A 59 5.296 4.128 7.366 1.00 0.00 C ATOM 0 HA PRO A 59 2.524 5.781 7.281 1.00 0.00 H new ATOM 0 HB2 PRO A 59 4.742 7.346 7.962 1.00 0.00 H new ATOM 0 HB3 PRO A 59 4.118 6.125 9.053 1.00 0.00 H new ATOM 0 HG2 PRO A 59 6.429 5.940 7.129 1.00 0.00 H new ATOM 0 HG3 PRO A 59 6.328 5.372 8.784 1.00 0.00 H new ATOM 0 HD2 PRO A 59 6.027 3.661 6.705 1.00 0.00 H new ATOM 0 HD3 PRO A 59 5.124 3.436 8.191 1.00 0.00 H new ATOM 862 N MET A 60 4.216 6.373 4.691 1.00 0.00 N ATOM 863 CA MET A 60 4.237 7.214 3.501 1.00 0.00 C ATOM 864 C MET A 60 3.002 6.923 2.661 1.00 0.00 C ATOM 865 O MET A 60 2.408 7.819 2.061 1.00 0.00 O ATOM 866 CB MET A 60 5.507 6.949 2.689 1.00 0.00 C ATOM 867 CG MET A 60 6.787 7.327 3.422 1.00 0.00 C ATOM 868 SD MET A 60 8.255 7.178 2.384 1.00 0.00 S ATOM 869 CE MET A 60 8.058 8.598 1.310 1.00 0.00 C ATOM 0 H MET A 60 4.725 5.493 4.602 1.00 0.00 H new ATOM 0 HA MET A 60 4.233 8.263 3.797 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.547 5.892 2.427 1.00 0.00 H new ATOM 0 HB3 MET A 60 5.454 7.508 1.755 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.705 8.352 3.783 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.901 6.689 4.298 1.00 0.00 H new ATOM 0 HE1 MET A 60 8.994 8.789 0.784 1.00 0.00 H new ATOM 0 HE2 MET A 60 7.269 8.399 0.585 1.00 0.00 H new ATOM 0 HE3 MET A 60 7.792 9.471 1.906 1.00 0.00 H new ATOM 879 N ARG A 61 2.629 5.650 2.636 1.00 0.00 N ATOM 880 CA ARG A 61 1.467 5.193 1.884 1.00 0.00 C ATOM 881 C ARG A 61 0.187 5.389 2.694 1.00 0.00 C ATOM 882 O ARG A 61 -0.904 5.018 2.260 1.00 0.00 O ATOM 883 CB ARG A 61 1.636 3.718 1.524 1.00 0.00 C ATOM 884 CG ARG A 61 2.942 3.423 0.803 1.00 0.00 C ATOM 885 CD ARG A 61 3.027 4.154 -0.522 1.00 0.00 C ATOM 886 NE ARG A 61 2.038 3.668 -1.479 1.00 0.00 N ATOM 887 CZ ARG A 61 1.721 4.311 -2.595 1.00 0.00 C ATOM 888 NH1 ARG A 61 2.314 5.459 -2.891 1.00 0.00 N ATOM 889 NH2 ARG A 61 0.811 3.807 -3.416 1.00 0.00 N ATOM 0 H ARG A 61 3.121 4.908 3.134 1.00 0.00 H new ATOM 0 HA ARG A 61 1.388 5.783 0.971 1.00 0.00 H new ATOM 0 HB2 ARG A 61 1.588 3.121 2.435 1.00 0.00 H new ATOM 0 HB3 ARG A 61 0.803 3.407 0.894 1.00 0.00 H new ATOM 0 HG2 ARG A 61 3.781 3.715 1.435 1.00 0.00 H new ATOM 0 HG3 ARG A 61 3.030 2.350 0.633 1.00 0.00 H new ATOM 0 HD2 ARG A 61 2.878 5.221 -0.357 1.00 0.00 H new ATOM 0 HD3 ARG A 61 4.026 4.032 -0.940 1.00 0.00 H new ATOM 0 HE ARG A 61 1.565 2.787 -1.279 1.00 0.00 H new ATOM 0 HH11 ARG A 61 3.015 5.849 -2.260 1.00 0.00 H new ATOM 0 HH12 ARG A 61 2.070 5.953 -3.749 1.00 0.00 H new ATOM 0 HH21 ARG A 61 0.354 2.924 -3.190 1.00 0.00 H new ATOM 0 HH22 ARG A 61 0.568 4.302 -4.274 1.00 0.00 H new ATOM 903 N GLY A 62 0.340 5.975 3.876 1.00 0.00 N ATOM 904 CA GLY A 62 -0.794 6.221 4.742 1.00 0.00 C ATOM 905 C GLY A 62 -1.028 5.085 5.714 1.00 0.00 C ATOM 906 O GLY A 62 -2.037 5.059 6.418 1.00 0.00 O ATOM 0 H GLY A 62 1.237 6.285 4.250 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.631 7.145 5.298 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.687 6.367 4.135 1.00 0.00 H new ATOM 910 N ILE A 63 -0.093 4.145 5.756 1.00 0.00 N ATOM 911 CA ILE A 63 -0.195 3.003 6.648 1.00 0.00 C ATOM 912 C ILE A 63 0.626 3.252 7.911 1.00 0.00 C ATOM 913 O ILE A 63 1.848 3.103 7.909 1.00 0.00 O ATOM 914 CB ILE A 63 0.306 1.730 5.937 1.00 0.00 C ATOM 915 CG1 ILE A 63 -0.476 1.516 4.637 1.00 0.00 C ATOM 916 CG2 ILE A 63 0.184 0.514 6.842 1.00 0.00 C ATOM 917 CD1 ILE A 63 0.124 0.466 3.730 1.00 0.00 C ATOM 0 H ILE A 63 0.748 4.154 5.179 1.00 0.00 H new ATOM 0 HA ILE A 63 -1.240 2.865 6.926 1.00 0.00 H new ATOM 0 HB ILE A 63 1.361 1.861 5.698 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.499 1.230 4.882 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.530 2.461 4.097 1.00 0.00 H new ATOM 0 HG21 ILE A 63 0.544 -0.369 6.315 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.780 0.668 7.741 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.860 0.370 7.119 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.485 0.371 2.831 1.00 0.00 H new ATOM 0 HD12 ILE A 63 1.137 0.760 3.454 1.00 0.00 H new ATOM 0 HD13 ILE A 63 0.153 -0.491 4.251 1.00 0.00 H new ATOM 929 N THR A 64 -0.053 3.646 8.985 1.00 0.00 N ATOM 930 CA THR A 64 0.620 3.933 10.248 1.00 0.00 C ATOM 931 C THR A 64 0.788 2.677 11.095 1.00 0.00 C ATOM 932 O THR A 64 1.609 2.646 12.013 1.00 0.00 O ATOM 933 CB THR A 64 -0.144 5.002 11.026 1.00 0.00 C ATOM 934 OG1 THR A 64 -1.474 4.587 11.279 1.00 0.00 O ATOM 935 CG2 THR A 64 -0.201 6.334 10.306 1.00 0.00 C ATOM 0 H THR A 64 -1.065 3.773 9.006 1.00 0.00 H new ATOM 0 HA THR A 64 1.616 4.308 10.014 1.00 0.00 H new ATOM 0 HB THR A 64 0.407 5.134 11.957 1.00 0.00 H new ATOM 0 HG1 THR A 64 -1.945 5.285 11.780 1.00 0.00 H new ATOM 0 HG21 THR A 64 -0.757 7.051 10.910 1.00 0.00 H new ATOM 0 HG22 THR A 64 0.812 6.704 10.144 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.699 6.207 9.345 1.00 0.00 H new ATOM 943 N GLU A 65 0.030 1.635 10.776 1.00 0.00 N ATOM 944 CA GLU A 65 0.126 0.377 11.502 1.00 0.00 C ATOM 945 C GLU A 65 0.907 -0.624 10.664 1.00 0.00 C ATOM 946 O GLU A 65 0.797 -0.629 9.440 1.00 0.00 O ATOM 947 CB GLU A 65 -1.268 -0.173 11.820 1.00 0.00 C ATOM 948 CG GLU A 65 -1.995 0.600 12.907 1.00 0.00 C ATOM 949 CD GLU A 65 -2.307 -0.253 14.123 1.00 0.00 C ATOM 950 OE1 GLU A 65 -3.327 -0.973 14.096 1.00 0.00 O ATOM 951 OE2 GLU A 65 -1.531 -0.199 15.100 1.00 0.00 O ATOM 0 H GLU A 65 -0.656 1.637 10.021 1.00 0.00 H new ATOM 0 HA GLU A 65 0.644 0.548 12.446 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -1.870 -0.159 10.912 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.177 -1.215 12.126 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -1.386 1.451 13.212 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -2.924 1.002 12.502 1.00 0.00 H new ATOM 958 N PRO A 66 1.720 -1.480 11.294 1.00 0.00 N ATOM 959 CA PRO A 66 2.514 -2.462 10.561 1.00 0.00 C ATOM 960 C PRO A 66 1.638 -3.366 9.700 1.00 0.00 C ATOM 961 O PRO A 66 0.719 -4.017 10.194 1.00 0.00 O ATOM 962 CB PRO A 66 3.233 -3.259 11.659 1.00 0.00 C ATOM 963 CG PRO A 66 2.507 -2.936 12.924 1.00 0.00 C ATOM 964 CD PRO A 66 1.940 -1.556 12.744 1.00 0.00 C ATOM 0 HA PRO A 66 3.208 -1.993 9.864 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.203 -4.329 11.451 1.00 0.00 H new ATOM 0 HB3 PRO A 66 4.284 -2.976 11.726 1.00 0.00 H new ATOM 0 HG2 PRO A 66 1.715 -3.660 13.113 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.182 -2.971 13.779 1.00 0.00 H new ATOM 0 HD2 PRO A 66 1.012 -1.424 13.301 1.00 0.00 H new ATOM 0 HD3 PRO A 66 2.631 -0.787 13.089 1.00 0.00 H new ATOM 972 N GLU A 67 1.932 -3.386 8.402 1.00 0.00 N ATOM 973 CA GLU A 67 1.181 -4.190 7.448 1.00 0.00 C ATOM 974 C GLU A 67 2.107 -5.137 6.688 1.00 0.00 C ATOM 975 O GLU A 67 3.331 -5.012 6.754 1.00 0.00 O ATOM 976 CB GLU A 67 0.436 -3.283 6.464 1.00 0.00 C ATOM 977 CG GLU A 67 -0.575 -2.364 7.129 1.00 0.00 C ATOM 978 CD GLU A 67 -1.674 -3.123 7.845 1.00 0.00 C ATOM 979 OE1 GLU A 67 -1.834 -4.331 7.575 1.00 0.00 O ATOM 980 OE2 GLU A 67 -2.376 -2.508 8.676 1.00 0.00 O ATOM 0 H GLU A 67 2.693 -2.848 7.987 1.00 0.00 H new ATOM 0 HA GLU A 67 0.456 -4.788 8.001 1.00 0.00 H new ATOM 0 HB2 GLU A 67 1.161 -2.678 5.920 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -0.077 -3.903 5.729 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -0.060 -1.720 7.842 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -1.020 -1.714 6.375 1.00 0.00 H new ATOM 987 N ARG A 68 1.515 -6.091 5.977 1.00 0.00 N ATOM 988 CA ARG A 68 2.278 -7.075 5.212 1.00 0.00 C ATOM 989 C ARG A 68 2.935 -6.453 3.984 1.00 0.00 C ATOM 990 O ARG A 68 2.322 -5.686 3.241 1.00 0.00 O ATOM 991 CB ARG A 68 1.370 -8.232 4.802 1.00 0.00 C ATOM 992 CG ARG A 68 0.257 -7.826 3.850 1.00 0.00 C ATOM 993 CD ARG A 68 -0.779 -8.928 3.706 1.00 0.00 C ATOM 994 NE ARG A 68 -1.782 -8.606 2.695 1.00 0.00 N ATOM 995 CZ ARG A 68 -2.997 -9.145 2.663 1.00 0.00 C ATOM 996 NH1 ARG A 68 -3.361 -10.023 3.588 1.00 0.00 N ATOM 997 NH2 ARG A 68 -3.850 -8.807 1.707 1.00 0.00 N ATOM 0 H ARG A 68 0.503 -6.205 5.914 1.00 0.00 H new ATOM 0 HA ARG A 68 3.076 -7.451 5.852 1.00 0.00 H new ATOM 0 HB2 ARG A 68 1.974 -9.007 4.331 1.00 0.00 H new ATOM 0 HB3 ARG A 68 0.929 -8.671 5.697 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -0.223 -6.918 4.216 1.00 0.00 H new ATOM 0 HG3 ARG A 68 0.679 -7.592 2.873 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -0.282 -9.861 3.439 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -1.270 -9.092 4.665 1.00 0.00 H new ATOM 0 HE ARG A 68 -1.537 -7.929 1.972 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -2.708 -10.286 4.326 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -4.294 -10.435 3.561 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -3.575 -8.132 0.993 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -4.782 -9.222 1.685 1.00 0.00 H new ATOM 1011 N VAL A 69 4.197 -6.821 3.787 1.00 0.00 N ATOM 1012 CA VAL A 69 4.998 -6.352 2.660 1.00 0.00 C ATOM 1013 C VAL A 69 5.955 -7.446 2.207 1.00 0.00 C ATOM 1014 O VAL A 69 5.967 -8.543 2.766 1.00 0.00 O ATOM 1015 CB VAL A 69 5.820 -5.105 3.023 1.00 0.00 C ATOM 1016 CG1 VAL A 69 4.898 -3.937 3.343 1.00 0.00 C ATOM 1017 CG2 VAL A 69 6.765 -5.407 4.182 1.00 0.00 C ATOM 0 H VAL A 69 4.697 -7.457 4.408 1.00 0.00 H new ATOM 0 HA VAL A 69 4.305 -6.094 1.859 1.00 0.00 H new ATOM 0 HB VAL A 69 6.430 -4.822 2.165 1.00 0.00 H new ATOM 0 HG11 VAL A 69 5.495 -3.061 3.598 1.00 0.00 H new ATOM 0 HG12 VAL A 69 4.279 -3.713 2.474 1.00 0.00 H new ATOM 0 HG13 VAL A 69 4.259 -4.198 4.186 1.00 0.00 H new ATOM 0 HG21 VAL A 69 7.339 -4.513 4.426 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.186 -5.715 5.053 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.446 -6.209 3.897 1.00 0.00 H new ATOM 1027 N CYS A 70 6.780 -7.135 1.215 1.00 0.00 N ATOM 1028 CA CYS A 70 7.765 -8.076 0.712 1.00 0.00 C ATOM 1029 C CYS A 70 9.114 -7.772 1.347 1.00 0.00 C ATOM 1030 O CYS A 70 9.179 -7.088 2.367 1.00 0.00 O ATOM 1031 CB CYS A 70 7.853 -8.009 -0.814 1.00 0.00 C ATOM 1032 SG CYS A 70 8.940 -6.715 -1.448 1.00 0.00 S ATOM 0 H CYS A 70 6.784 -6.231 0.742 1.00 0.00 H new ATOM 0 HA CYS A 70 7.463 -9.089 0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.200 -8.972 -1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 70 6.852 -7.854 -1.216 1.00 0.00 H new ATOM 0 HG CYS A 70 8.308 -5.579 -1.449 1.00 0.00 H new ATOM 1038 N ASP A 71 10.187 -8.281 0.762 1.00 0.00 N ATOM 1039 CA ASP A 71 11.518 -8.047 1.315 1.00 0.00 C ATOM 1040 C ASP A 71 12.113 -6.701 0.885 1.00 0.00 C ATOM 1041 O ASP A 71 12.727 -6.010 1.698 1.00 0.00 O ATOM 1042 CB ASP A 71 12.465 -9.194 0.955 1.00 0.00 C ATOM 1043 CG ASP A 71 12.618 -9.386 -0.543 1.00 0.00 C ATOM 1044 OD1 ASP A 71 12.081 -8.561 -1.310 1.00 0.00 O ATOM 1045 OD2 ASP A 71 13.278 -10.365 -0.948 1.00 0.00 O ATOM 0 H ASP A 71 10.168 -8.851 -0.084 1.00 0.00 H new ATOM 0 HA ASP A 71 11.403 -8.008 2.398 1.00 0.00 H new ATOM 0 HB2 ASP A 71 13.444 -9.001 1.393 1.00 0.00 H new ATOM 0 HB3 ASP A 71 12.094 -10.118 1.399 1.00 0.00 H new ATOM 1050 N ALA A 72 11.944 -6.331 -0.379 1.00 0.00 N ATOM 1051 CA ALA A 72 12.487 -5.066 -0.876 1.00 0.00 C ATOM 1052 C ALA A 72 11.764 -3.869 -0.268 1.00 0.00 C ATOM 1053 O ALA A 72 12.396 -2.914 0.185 1.00 0.00 O ATOM 1054 CB ALA A 72 12.409 -5.016 -2.395 1.00 0.00 C ATOM 0 H ALA A 72 11.441 -6.881 -1.075 1.00 0.00 H new ATOM 0 HA ALA A 72 13.533 -5.012 -0.573 1.00 0.00 H new ATOM 0 HB1 ALA A 72 12.817 -4.069 -2.749 1.00 0.00 H new ATOM 0 HB2 ALA A 72 12.986 -5.840 -2.816 1.00 0.00 H new ATOM 0 HB3 ALA A 72 11.369 -5.103 -2.709 1.00 0.00 H new ATOM 1060 N CYS A 73 10.440 -3.929 -0.251 1.00 0.00 N ATOM 1061 CA CYS A 73 9.632 -2.854 0.310 1.00 0.00 C ATOM 1062 C CYS A 73 9.901 -2.717 1.800 1.00 0.00 C ATOM 1063 O CYS A 73 10.013 -1.605 2.318 1.00 0.00 O ATOM 1064 CB CYS A 73 8.150 -3.125 0.060 1.00 0.00 C ATOM 1065 SG CYS A 73 7.742 -3.315 -1.688 1.00 0.00 S ATOM 0 H CYS A 73 9.901 -4.712 -0.620 1.00 0.00 H new ATOM 0 HA CYS A 73 9.903 -1.918 -0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 73 7.858 -4.029 0.594 1.00 0.00 H new ATOM 0 HB3 CYS A 73 7.563 -2.306 0.476 1.00 0.00 H new ATOM 0 HG CYS A 73 8.557 -2.599 -2.404 1.00 0.00 H new ATOM 1071 N TYR A 74 10.035 -3.843 2.480 1.00 0.00 N ATOM 1072 CA TYR A 74 10.327 -3.819 3.902 1.00 0.00 C ATOM 1073 C TYR A 74 11.611 -3.036 4.138 1.00 0.00 C ATOM 1074 O TYR A 74 11.715 -2.263 5.087 1.00 0.00 O ATOM 1075 CB TYR A 74 10.469 -5.240 4.455 1.00 0.00 C ATOM 1076 CG TYR A 74 10.736 -5.283 5.944 1.00 0.00 C ATOM 1077 CD1 TYR A 74 9.690 -5.270 6.859 1.00 0.00 C ATOM 1078 CD2 TYR A 74 12.035 -5.334 6.435 1.00 0.00 C ATOM 1079 CE1 TYR A 74 9.932 -5.306 8.220 1.00 0.00 C ATOM 1080 CE2 TYR A 74 12.285 -5.369 7.794 1.00 0.00 C ATOM 1081 CZ TYR A 74 11.229 -5.355 8.681 1.00 0.00 C ATOM 1082 OH TYR A 74 11.474 -5.391 10.035 1.00 0.00 O ATOM 0 H TYR A 74 9.947 -4.775 2.076 1.00 0.00 H new ATOM 0 HA TYR A 74 9.501 -3.335 4.423 1.00 0.00 H new ATOM 0 HB2 TYR A 74 9.557 -5.798 4.241 1.00 0.00 H new ATOM 0 HB3 TYR A 74 11.282 -5.745 3.933 1.00 0.00 H new ATOM 0 HD1 TYR A 74 8.672 -5.231 6.501 1.00 0.00 H new ATOM 0 HD2 TYR A 74 12.864 -5.347 5.743 1.00 0.00 H new ATOM 0 HE1 TYR A 74 9.108 -5.296 8.918 1.00 0.00 H new ATOM 0 HE2 TYR A 74 13.301 -5.407 8.159 1.00 0.00 H new ATOM 0 HH TYR A 74 12.441 -5.425 10.192 1.00 0.00 H new ATOM 1092 N LEU A 75 12.584 -3.247 3.255 1.00 0.00 N ATOM 1093 CA LEU A 75 13.874 -2.571 3.346 1.00 0.00 C ATOM 1094 C LEU A 75 13.787 -1.096 2.967 1.00 0.00 C ATOM 1095 O LEU A 75 14.232 -0.226 3.716 1.00 0.00 O ATOM 1096 CB LEU A 75 14.896 -3.268 2.454 1.00 0.00 C ATOM 1097 CG LEU A 75 15.655 -4.418 3.114 1.00 0.00 C ATOM 1098 CD1 LEU A 75 16.235 -5.347 2.063 1.00 0.00 C ATOM 1099 CD2 LEU A 75 16.753 -3.877 4.020 1.00 0.00 C ATOM 0 H LEU A 75 12.502 -3.885 2.464 1.00 0.00 H new ATOM 0 HA LEU A 75 14.189 -2.625 4.388 1.00 0.00 H new ATOM 0 HB2 LEU A 75 14.384 -3.651 1.571 1.00 0.00 H new ATOM 0 HB3 LEU A 75 15.618 -2.528 2.108 1.00 0.00 H new ATOM 0 HG LEU A 75 14.956 -4.990 3.724 1.00 0.00 H new ATOM 0 HD11 LEU A 75 16.772 -6.160 2.552 1.00 0.00 H new ATOM 0 HD12 LEU A 75 15.428 -5.758 1.456 1.00 0.00 H new ATOM 0 HD13 LEU A 75 16.922 -4.791 1.425 1.00 0.00 H new ATOM 0 HD21 LEU A 75 17.285 -4.708 4.483 1.00 0.00 H new ATOM 0 HD22 LEU A 75 17.451 -3.283 3.431 1.00 0.00 H new ATOM 0 HD23 LEU A 75 16.310 -3.252 4.796 1.00 0.00 H new ATOM 1111 N ALA A 76 13.229 -0.816 1.790 1.00 0.00 N ATOM 1112 CA ALA A 76 13.115 0.562 1.319 1.00 0.00 C ATOM 1113 C ALA A 76 12.511 1.438 2.404 1.00 0.00 C ATOM 1114 O ALA A 76 13.048 2.497 2.728 1.00 0.00 O ATOM 1115 CB ALA A 76 12.293 0.628 0.040 1.00 0.00 C ATOM 0 H ALA A 76 12.853 -1.517 1.152 1.00 0.00 H new ATOM 0 HA ALA A 76 14.113 0.938 1.092 1.00 0.00 H new ATOM 0 HB1 ALA A 76 12.221 1.663 -0.293 1.00 0.00 H new ATOM 0 HB2 ALA A 76 12.775 0.031 -0.734 1.00 0.00 H new ATOM 0 HB3 ALA A 76 11.293 0.237 0.229 1.00 0.00 H new ATOM 1121 N LEU A 77 11.417 0.978 2.993 1.00 0.00 N ATOM 1122 CA LEU A 77 10.785 1.715 4.075 1.00 0.00 C ATOM 1123 C LEU A 77 11.726 1.722 5.270 1.00 0.00 C ATOM 1124 O LEU A 77 11.903 2.736 5.947 1.00 0.00 O ATOM 1125 CB LEU A 77 9.450 1.074 4.446 1.00 0.00 C ATOM 1126 CG LEU A 77 8.397 1.089 3.336 1.00 0.00 C ATOM 1127 CD1 LEU A 77 7.211 0.222 3.719 1.00 0.00 C ATOM 1128 CD2 LEU A 77 7.943 2.514 3.047 1.00 0.00 C ATOM 0 H LEU A 77 10.952 0.105 2.742 1.00 0.00 H new ATOM 0 HA LEU A 77 10.586 2.739 3.759 1.00 0.00 H new ATOM 0 HB2 LEU A 77 9.630 0.041 4.742 1.00 0.00 H new ATOM 0 HB3 LEU A 77 9.046 1.590 5.317 1.00 0.00 H new ATOM 0 HG LEU A 77 8.846 0.681 2.430 1.00 0.00 H new ATOM 0 HD11 LEU A 77 6.471 0.244 2.919 1.00 0.00 H new ATOM 0 HD12 LEU A 77 7.546 -0.803 3.876 1.00 0.00 H new ATOM 0 HD13 LEU A 77 6.764 0.603 4.637 1.00 0.00 H new ATOM 0 HD21 LEU A 77 7.194 2.504 2.255 1.00 0.00 H new ATOM 0 HD22 LEU A 77 7.511 2.948 3.949 1.00 0.00 H new ATOM 0 HD23 LEU A 77 8.798 3.111 2.730 1.00 0.00 H new