USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 320 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 31 CYS SG : rot -112:sc= 1.56 USER MOD Set 1.2: A 40 HIS : no HE2:sc= -2.16! C(o=-0.24!,f=-3.1!) USER MOD Set 1.3: A 56 CYS SG : rot 163:sc= 1.77 USER MOD Set 1.4: A 59 CYS SG : rot 157:sc= -2.81! USER MOD Set 1.5: A 63 TYR OH : rot -168:sc= 1.39 USER MOD Single : A 25 SER OG : rot 75:sc= 1.23 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 HIS : no HD1:sc= -0.517 K(o=-0.52,f=-0.00019) USER MOD Single : A 51 THR OG1 : rot 173:sc= -0.795 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 HIS : no HD1:sc= 0.729 K(o=0.73,f=-4.8!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -7.610 1.815 -5.854 1.00 0.00 N ATOM 352 CA VAL A 22 -8.029 1.961 -4.472 1.00 0.00 C ATOM 353 C VAL A 22 -7.835 3.402 -4.018 1.00 0.00 C ATOM 354 O VAL A 22 -6.781 3.999 -4.243 1.00 0.00 O ATOM 355 CB VAL A 22 -7.247 1.011 -3.537 1.00 0.00 C ATOM 356 CG1 VAL A 22 -7.739 1.127 -2.099 1.00 0.00 C ATOM 357 CG2 VAL A 22 -7.344 -0.434 -4.022 1.00 0.00 C ATOM 0 HA VAL A 22 -9.085 1.697 -4.416 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.199 1.311 -3.561 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.171 0.447 -1.464 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.602 2.150 -1.749 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.796 0.867 -2.054 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.785 -1.083 -3.347 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.389 -0.743 -4.039 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.927 -0.510 -5.026 1.00 0.00 H new ATOM 367 N VAL A 23 -8.871 3.961 -3.410 1.00 0.00 N ATOM 368 CA VAL A 23 -8.808 5.313 -2.884 1.00 0.00 C ATOM 369 C VAL A 23 -8.252 5.293 -1.464 1.00 0.00 C ATOM 370 O VAL A 23 -8.780 4.601 -0.593 1.00 0.00 O ATOM 371 CB VAL A 23 -10.200 5.984 -2.882 1.00 0.00 C ATOM 372 CG1 VAL A 23 -10.108 7.422 -2.386 1.00 0.00 C ATOM 373 CG2 VAL A 23 -10.832 5.926 -4.271 1.00 0.00 C ATOM 0 H VAL A 23 -9.768 3.496 -3.269 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.150 5.892 -3.532 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.842 5.431 -2.196 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.100 7.874 -2.393 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.712 7.432 -1.370 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.446 7.990 -3.039 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.811 6.404 -4.245 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.192 6.447 -4.984 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.944 4.886 -4.577 1.00 0.00 H new ATOM 383 N VAL A 24 -7.185 6.037 -1.237 1.00 0.00 N ATOM 384 CA VAL A 24 -6.522 6.032 0.058 1.00 0.00 C ATOM 385 C VAL A 24 -6.523 7.416 0.693 1.00 0.00 C ATOM 386 O VAL A 24 -6.602 8.436 0.005 1.00 0.00 O ATOM 387 CB VAL A 24 -5.073 5.515 -0.052 1.00 0.00 C ATOM 388 CG1 VAL A 24 -5.057 4.069 -0.525 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.261 6.391 -0.989 1.00 0.00 C ATOM 0 H VAL A 24 -6.758 6.652 -1.930 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.089 5.355 0.697 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.618 5.559 0.937 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.027 3.721 -0.597 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.601 3.448 0.186 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.532 4.001 -1.504 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.242 6.009 -1.053 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.714 6.382 -1.980 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.243 7.412 -0.608 1.00 0.00 H new ATOM 399 N SER A 25 -6.459 7.433 2.014 1.00 0.00 N ATOM 400 CA SER A 25 -6.382 8.674 2.760 1.00 0.00 C ATOM 401 C SER A 25 -4.945 8.897 3.220 1.00 0.00 C ATOM 402 O SER A 25 -4.613 9.925 3.809 1.00 0.00 O ATOM 403 CB SER A 25 -7.331 8.619 3.960 1.00 0.00 C ATOM 404 OG SER A 25 -7.536 9.902 4.522 1.00 0.00 O ATOM 0 H SER A 25 -6.459 6.594 2.594 1.00 0.00 H new ATOM 0 HA SER A 25 -6.682 9.506 2.123 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.288 8.200 3.649 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.922 7.950 4.718 1.00 0.00 H new ATOM 0 HG SER A 25 -8.129 10.423 3.941 1.00 0.00 H new ATOM 410 N THR A 26 -4.093 7.920 2.936 1.00 0.00 N ATOM 411 CA THR A 26 -2.698 7.982 3.333 1.00 0.00 C ATOM 412 C THR A 26 -1.792 7.937 2.105 1.00 0.00 C ATOM 413 O THR A 26 -1.970 7.093 1.226 1.00 0.00 O ATOM 414 CB THR A 26 -2.346 6.815 4.277 1.00 0.00 C ATOM 415 OG1 THR A 26 -3.409 6.615 5.220 1.00 0.00 O ATOM 416 CG2 THR A 26 -1.054 7.098 5.030 1.00 0.00 C ATOM 0 H THR A 26 -4.349 7.072 2.429 1.00 0.00 H new ATOM 0 HA THR A 26 -2.540 8.922 3.861 1.00 0.00 H new ATOM 0 HB THR A 26 -2.212 5.917 3.674 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.182 5.871 5.816 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.826 6.261 5.690 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.239 7.231 4.318 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.170 8.006 5.623 1.00 0.00 H new ATOM 424 N TRP A 27 -0.837 8.862 2.040 1.00 0.00 N ATOM 425 CA TRP A 27 0.115 8.911 0.933 1.00 0.00 C ATOM 426 C TRP A 27 1.031 7.691 0.954 1.00 0.00 C ATOM 427 O TRP A 27 1.520 7.252 -0.086 1.00 0.00 O ATOM 428 CB TRP A 27 0.944 10.193 0.998 1.00 0.00 C ATOM 429 CG TRP A 27 0.122 11.441 0.865 1.00 0.00 C ATOM 430 CD1 TRP A 27 -0.316 12.245 1.876 1.00 0.00 C ATOM 431 CD2 TRP A 27 -0.364 12.026 -0.352 1.00 0.00 C ATOM 432 NE1 TRP A 27 -1.043 13.291 1.366 1.00 0.00 N ATOM 433 CE2 TRP A 27 -1.089 13.180 0.000 1.00 0.00 C ATOM 434 CE3 TRP A 27 -0.258 11.688 -1.709 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -1.705 13.995 -0.951 1.00 0.00 C ATOM 436 CZ3 TRP A 27 -0.870 12.498 -2.648 1.00 0.00 C ATOM 437 CH2 TRP A 27 -1.584 13.639 -2.265 1.00 0.00 C ATOM 0 H TRP A 27 -0.702 9.589 2.742 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.448 8.904 -0.000 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.483 10.221 1.945 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.692 10.174 0.206 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.119 12.082 2.925 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -1.479 14.032 1.915 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.292 10.810 -2.015 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.258 14.876 -0.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.796 12.246 -3.695 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -2.049 14.251 -3.024 1.00 0.00 H new ATOM 448 N LYS A 28 1.273 7.159 2.144 1.00 0.00 N ATOM 449 CA LYS A 28 2.000 5.909 2.282 1.00 0.00 C ATOM 450 C LYS A 28 1.020 4.763 2.434 1.00 0.00 C ATOM 451 O LYS A 28 0.295 4.680 3.425 1.00 0.00 O ATOM 452 CB LYS A 28 2.946 5.943 3.484 1.00 0.00 C ATOM 453 CG LYS A 28 4.207 6.759 3.250 1.00 0.00 C ATOM 454 CD LYS A 28 5.164 6.639 4.428 1.00 0.00 C ATOM 455 CE LYS A 28 6.508 7.283 4.135 1.00 0.00 C ATOM 456 NZ LYS A 28 7.442 7.139 5.283 1.00 0.00 N ATOM 0 H LYS A 28 0.976 7.575 3.027 1.00 0.00 H new ATOM 0 HA LYS A 28 2.601 5.765 1.384 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.413 6.353 4.342 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.228 4.922 3.742 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.701 6.418 2.340 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.943 7.805 3.097 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.720 7.109 5.306 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.311 5.586 4.670 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.946 6.826 3.248 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.365 8.340 3.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.350 7.589 5.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.033 7.597 6.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.597 6.130 5.480 1.00 0.00 H new ATOM 470 N VAL A 29 0.989 3.882 1.449 1.00 0.00 N ATOM 471 CA VAL A 29 0.041 2.782 1.462 1.00 0.00 C ATOM 472 C VAL A 29 0.766 1.456 1.612 1.00 0.00 C ATOM 473 O VAL A 29 1.910 1.306 1.180 1.00 0.00 O ATOM 474 CB VAL A 29 -0.816 2.730 0.176 1.00 0.00 C ATOM 475 CG1 VAL A 29 -2.098 1.955 0.413 1.00 0.00 C ATOM 476 CG2 VAL A 29 -1.123 4.124 -0.341 1.00 0.00 C ATOM 0 H VAL A 29 1.604 3.906 0.636 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.619 2.953 2.312 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.235 2.211 -0.586 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.684 1.932 -0.506 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.857 0.936 0.715 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.676 2.439 1.200 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.727 4.052 -1.246 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.672 4.681 0.418 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.191 4.642 -0.567 1.00 0.00 H new ATOM 486 N ALA A 30 0.089 0.503 2.214 1.00 0.00 N ATOM 487 CA ALA A 30 0.633 -0.828 2.386 1.00 0.00 C ATOM 488 C ALA A 30 -0.043 -1.784 1.418 1.00 0.00 C ATOM 489 O ALA A 30 -1.199 -2.168 1.612 1.00 0.00 O ATOM 490 CB ALA A 30 0.462 -1.298 3.821 1.00 0.00 C ATOM 0 H ALA A 30 -0.849 0.626 2.596 1.00 0.00 H new ATOM 0 HA ALA A 30 1.701 -0.806 2.170 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.878 -2.300 3.928 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.984 -0.616 4.492 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.598 -1.316 4.074 1.00 0.00 H new ATOM 496 N CYS A 31 0.670 -2.147 0.370 1.00 0.00 N ATOM 497 CA CYS A 31 0.114 -2.984 -0.673 1.00 0.00 C ATOM 498 C CYS A 31 0.411 -4.448 -0.375 1.00 0.00 C ATOM 499 O CYS A 31 1.381 -4.756 0.313 1.00 0.00 O ATOM 500 CB CYS A 31 0.688 -2.577 -2.029 1.00 0.00 C ATOM 501 SG CYS A 31 -0.206 -3.255 -3.445 1.00 0.00 S ATOM 0 H CYS A 31 1.641 -1.873 0.219 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.967 -2.852 -0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.687 -1.489 -2.100 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.728 -2.899 -2.082 1.00 0.00 H new ATOM 0 HG CYS A 31 0.550 -4.112 -4.066 1.00 0.00 H new ATOM 507 N ASP A 32 -0.412 -5.339 -0.918 1.00 0.00 N ATOM 508 CA ASP A 32 -0.338 -6.758 -0.606 1.00 0.00 C ATOM 509 C ASP A 32 -1.261 -7.520 -1.539 1.00 0.00 C ATOM 510 O ASP A 32 -2.431 -7.739 -1.233 1.00 0.00 O ATOM 511 CB ASP A 32 -0.734 -7.030 0.855 1.00 0.00 C ATOM 512 CG ASP A 32 -0.511 -8.479 1.273 1.00 0.00 C ATOM 513 OD1 ASP A 32 -1.277 -9.367 0.833 1.00 0.00 O ATOM 514 OD2 ASP A 32 0.419 -8.734 2.067 1.00 0.00 O ATOM 0 H ASP A 32 -1.146 -5.097 -1.584 1.00 0.00 H new ATOM 0 HA ASP A 32 0.691 -7.091 -0.742 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.158 -6.376 1.510 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.785 -6.775 0.994 1.00 0.00 H new ATOM 519 N GLY A 33 -0.759 -7.826 -2.714 1.00 0.00 N ATOM 520 CA GLY A 33 -1.497 -8.667 -3.633 1.00 0.00 C ATOM 521 C GLY A 33 -2.124 -7.879 -4.758 1.00 0.00 C ATOM 522 O GLY A 33 -1.628 -6.813 -5.127 1.00 0.00 O ATOM 0 H GLY A 33 0.149 -7.509 -3.055 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.828 -9.420 -4.049 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.276 -9.200 -3.088 1.00 0.00 H new ATOM 591 N HIS A 40 1.623 -10.301 -4.388 1.00 0.00 N ATOM 592 CA HIS A 40 2.937 -9.979 -3.854 1.00 0.00 C ATOM 593 C HIS A 40 2.831 -9.708 -2.354 1.00 0.00 C ATOM 594 O HIS A 40 1.749 -9.384 -1.860 1.00 0.00 O ATOM 595 CB HIS A 40 3.541 -8.767 -4.589 1.00 0.00 C ATOM 596 CG HIS A 40 2.817 -7.469 -4.375 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.013 -6.661 -3.279 1.00 0.00 N ATOM 598 CD2 HIS A 40 1.909 -6.824 -5.156 1.00 0.00 C ATOM 599 CE1 HIS A 40 2.247 -5.579 -3.420 1.00 0.00 C ATOM 600 NE2 HIS A 40 1.555 -5.628 -4.542 1.00 0.00 N ATOM 0 HA HIS A 40 3.601 -10.829 -4.011 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.576 -8.646 -4.268 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.561 -8.982 -5.657 1.00 0.00 H new ATOM 0 HD1 HIS A 40 3.636 -6.856 -2.495 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.525 -7.183 -6.100 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.199 -4.768 -2.708 1.00 0.00 H new ATOM 608 N PRO A 41 3.940 -9.853 -1.607 1.00 0.00 N ATOM 609 CA PRO A 41 3.953 -9.611 -0.157 1.00 0.00 C ATOM 610 C PRO A 41 3.717 -8.140 0.188 1.00 0.00 C ATOM 611 O PRO A 41 3.712 -7.280 -0.697 1.00 0.00 O ATOM 612 CB PRO A 41 5.362 -10.041 0.276 1.00 0.00 C ATOM 613 CG PRO A 41 5.907 -10.832 -0.867 1.00 0.00 C ATOM 614 CD PRO A 41 5.257 -10.280 -2.099 1.00 0.00 C ATOM 0 HA PRO A 41 3.156 -10.157 0.348 1.00 0.00 H new ATOM 0 HB2 PRO A 41 5.989 -9.175 0.488 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.327 -10.640 1.186 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.992 -10.740 -0.923 1.00 0.00 H new ATOM 0 HG3 PRO A 41 5.683 -11.892 -0.750 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.823 -9.447 -2.516 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.172 -11.032 -2.883 1.00 0.00 H new ATOM 622 N ARG A 42 3.531 -7.860 1.474 1.00 0.00 N ATOM 623 CA ARG A 42 3.264 -6.504 1.940 1.00 0.00 C ATOM 624 C ARG A 42 4.435 -5.570 1.652 1.00 0.00 C ATOM 625 O ARG A 42 5.560 -5.807 2.098 1.00 0.00 O ATOM 626 CB ARG A 42 2.969 -6.502 3.441 1.00 0.00 C ATOM 627 CG ARG A 42 2.678 -5.116 4.004 1.00 0.00 C ATOM 628 CD ARG A 42 2.398 -5.166 5.496 1.00 0.00 C ATOM 629 NE ARG A 42 1.292 -6.065 5.807 1.00 0.00 N ATOM 630 CZ ARG A 42 1.188 -6.757 6.938 1.00 0.00 C ATOM 631 NH1 ARG A 42 2.093 -6.621 7.900 1.00 0.00 N ATOM 632 NH2 ARG A 42 0.172 -7.585 7.108 1.00 0.00 N ATOM 0 H ARG A 42 3.561 -8.559 2.216 1.00 0.00 H new ATOM 0 HA ARG A 42 2.392 -6.140 1.396 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.115 -7.151 3.636 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.821 -6.929 3.971 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.528 -4.460 3.814 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.821 -4.685 3.487 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.293 -5.494 6.024 1.00 0.00 H new ATOM 0 HD3 ARG A 42 2.165 -4.164 5.856 1.00 0.00 H new ATOM 0 HE ARG A 42 0.552 -6.169 5.113 1.00 0.00 H new ATOM 0 HH11 ARG A 42 2.877 -5.981 7.775 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.004 -7.156 8.764 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -0.528 -7.691 6.374 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.088 -8.118 7.974 1.00 0.00 H new ATOM 646 N VAL A 43 4.162 -4.512 0.900 1.00 0.00 N ATOM 647 CA VAL A 43 5.156 -3.484 0.622 1.00 0.00 C ATOM 648 C VAL A 43 4.567 -2.117 0.937 1.00 0.00 C ATOM 649 O VAL A 43 3.352 -1.934 0.886 1.00 0.00 O ATOM 650 CB VAL A 43 5.615 -3.488 -0.855 1.00 0.00 C ATOM 651 CG1 VAL A 43 6.903 -2.694 -1.029 1.00 0.00 C ATOM 652 CG2 VAL A 43 5.779 -4.903 -1.388 1.00 0.00 C ATOM 0 H VAL A 43 3.253 -4.343 0.469 1.00 0.00 H new ATOM 0 HA VAL A 43 6.023 -3.697 1.247 1.00 0.00 H new ATOM 0 HB VAL A 43 4.832 -3.004 -1.439 1.00 0.00 H new ATOM 0 HG11 VAL A 43 7.203 -2.713 -2.077 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.739 -1.662 -0.717 1.00 0.00 H new ATOM 0 HG13 VAL A 43 7.689 -3.137 -0.418 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.102 -4.865 -2.428 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.526 -5.431 -0.795 1.00 0.00 H new ATOM 0 HG23 VAL A 43 4.826 -5.429 -1.323 1.00 0.00 H new ATOM 662 N TRP A 44 5.425 -1.170 1.252 1.00 0.00 N ATOM 663 CA TRP A 44 5.003 0.182 1.547 1.00 0.00 C ATOM 664 C TRP A 44 5.366 1.108 0.396 1.00 0.00 C ATOM 665 O TRP A 44 6.537 1.246 0.042 1.00 0.00 O ATOM 666 CB TRP A 44 5.649 0.665 2.844 1.00 0.00 C ATOM 667 CG TRP A 44 4.949 0.173 4.075 1.00 0.00 C ATOM 668 CD1 TRP A 44 5.249 -0.943 4.803 1.00 0.00 C ATOM 669 CD2 TRP A 44 3.828 0.785 4.722 1.00 0.00 C ATOM 670 NE1 TRP A 44 4.382 -1.059 5.866 1.00 0.00 N ATOM 671 CE2 TRP A 44 3.499 -0.012 5.834 1.00 0.00 C ATOM 672 CE3 TRP A 44 3.073 1.929 4.465 1.00 0.00 C ATOM 673 CZ2 TRP A 44 2.448 0.303 6.690 1.00 0.00 C ATOM 674 CZ3 TRP A 44 2.028 2.242 5.316 1.00 0.00 C ATOM 675 CH2 TRP A 44 1.722 1.431 6.414 1.00 0.00 C ATOM 0 H TRP A 44 6.433 -1.316 1.311 1.00 0.00 H new ATOM 0 HA TRP A 44 3.920 0.193 1.673 1.00 0.00 H new ATOM 0 HB2 TRP A 44 6.688 0.335 2.869 1.00 0.00 H new ATOM 0 HB3 TRP A 44 5.660 1.755 2.852 1.00 0.00 H new ATOM 0 HD1 TRP A 44 6.049 -1.633 4.578 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.395 -1.803 6.564 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.300 2.559 3.618 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.213 -0.319 7.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.438 3.127 5.129 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.897 1.700 7.057 1.00 0.00 H new ATOM 686 N LEU A 45 4.356 1.725 -0.194 1.00 0.00 N ATOM 687 CA LEU A 45 4.564 2.618 -1.311 1.00 0.00 C ATOM 688 C LEU A 45 4.276 4.052 -0.898 1.00 0.00 C ATOM 689 O LEU A 45 3.570 4.297 0.080 1.00 0.00 O ATOM 690 CB LEU A 45 3.662 2.226 -2.477 1.00 0.00 C ATOM 691 CG LEU A 45 3.821 0.788 -2.979 1.00 0.00 C ATOM 692 CD1 LEU A 45 2.839 0.509 -4.107 1.00 0.00 C ATOM 693 CD2 LEU A 45 5.251 0.535 -3.441 1.00 0.00 C ATOM 0 H LEU A 45 3.381 1.620 0.087 1.00 0.00 H new ATOM 0 HA LEU A 45 5.605 2.541 -1.626 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.625 2.375 -2.177 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.855 2.906 -3.307 1.00 0.00 H new ATOM 0 HG LEU A 45 3.603 0.109 -2.154 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.964 -0.517 -4.453 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.820 0.648 -3.745 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.028 1.196 -4.932 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.343 -0.492 -3.794 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.498 1.221 -4.252 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.936 0.695 -2.609 1.00 0.00 H new ATOM 705 N SER A 46 4.818 4.990 -1.655 1.00 0.00 N ATOM 706 CA SER A 46 4.623 6.402 -1.381 1.00 0.00 C ATOM 707 C SER A 46 4.044 7.090 -2.606 1.00 0.00 C ATOM 708 O SER A 46 4.638 7.056 -3.684 1.00 0.00 O ATOM 709 CB SER A 46 5.950 7.054 -0.978 1.00 0.00 C ATOM 710 OG SER A 46 5.785 8.438 -0.705 1.00 0.00 O ATOM 0 H SER A 46 5.400 4.797 -2.470 1.00 0.00 H new ATOM 0 HA SER A 46 3.922 6.509 -0.553 1.00 0.00 H new ATOM 0 HB2 SER A 46 6.351 6.553 -0.097 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.679 6.924 -1.778 1.00 0.00 H new ATOM 0 HG SER A 46 6.648 8.826 -0.449 1.00 0.00 H new ATOM 716 N ILE A 47 2.879 7.691 -2.442 1.00 0.00 N ATOM 717 CA ILE A 47 2.227 8.397 -3.529 1.00 0.00 C ATOM 718 C ILE A 47 2.825 9.791 -3.692 1.00 0.00 C ATOM 719 O ILE A 47 2.829 10.588 -2.751 1.00 0.00 O ATOM 720 CB ILE A 47 0.706 8.518 -3.286 1.00 0.00 C ATOM 721 CG1 ILE A 47 0.084 7.132 -3.113 1.00 0.00 C ATOM 722 CG2 ILE A 47 0.038 9.259 -4.438 1.00 0.00 C ATOM 723 CD1 ILE A 47 -1.407 7.160 -2.866 1.00 0.00 C ATOM 0 H ILE A 47 2.364 7.704 -1.562 1.00 0.00 H new ATOM 0 HA ILE A 47 2.390 7.821 -4.440 1.00 0.00 H new ATOM 0 HB ILE A 47 0.547 9.088 -2.371 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.284 6.540 -4.006 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.572 6.626 -2.280 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.033 9.335 -4.250 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.463 10.259 -4.523 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.205 8.714 -5.367 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.776 6.141 -2.753 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.615 7.724 -1.956 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.907 7.636 -3.710 1.00 0.00 H new ATOM 735 N PRO A 48 3.360 10.096 -4.886 1.00 0.00 N ATOM 736 CA PRO A 48 3.892 11.425 -5.198 1.00 0.00 C ATOM 737 C PRO A 48 2.808 12.494 -5.090 1.00 0.00 C ATOM 738 O PRO A 48 1.767 12.413 -5.751 1.00 0.00 O ATOM 739 CB PRO A 48 4.390 11.294 -6.639 1.00 0.00 C ATOM 740 CG PRO A 48 4.535 9.830 -6.873 1.00 0.00 C ATOM 741 CD PRO A 48 3.493 9.171 -6.019 1.00 0.00 C ATOM 0 HA PRO A 48 4.677 11.732 -4.507 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.683 11.736 -7.341 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.340 11.810 -6.775 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.389 9.586 -7.925 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.534 9.489 -6.603 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.551 9.050 -6.554 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.806 8.178 -5.695 1.00 0.00 H new ATOM 749 N HIS A 49 3.071 13.503 -4.275 1.00 0.00 N ATOM 750 CA HIS A 49 2.062 14.497 -3.913 1.00 0.00 C ATOM 751 C HIS A 49 1.770 15.414 -5.092 1.00 0.00 C ATOM 752 O HIS A 49 0.669 15.948 -5.230 1.00 0.00 O ATOM 753 CB HIS A 49 2.537 15.321 -2.709 1.00 0.00 C ATOM 754 CG HIS A 49 2.945 14.490 -1.523 1.00 0.00 C ATOM 755 ND1 HIS A 49 2.237 14.453 -0.343 1.00 0.00 N ATOM 756 CD2 HIS A 49 4.009 13.666 -1.340 1.00 0.00 C ATOM 757 CE1 HIS A 49 2.845 13.648 0.508 1.00 0.00 C ATOM 758 NE2 HIS A 49 3.919 13.155 -0.071 1.00 0.00 N ATOM 0 H HIS A 49 3.983 13.659 -3.846 1.00 0.00 H new ATOM 0 HA HIS A 49 1.144 13.975 -3.643 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.381 15.939 -3.015 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.738 15.999 -2.408 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.784 13.453 -2.062 1.00 0.00 H new ATOM 0 HE1 HIS A 49 2.516 13.430 1.513 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.576 12.501 0.354 1.00 0.00 H new ATOM 767 N GLU A 50 2.766 15.580 -5.943 1.00 0.00 N ATOM 768 CA GLU A 50 2.641 16.416 -7.128 1.00 0.00 C ATOM 769 C GLU A 50 2.212 15.597 -8.338 1.00 0.00 C ATOM 770 O GLU A 50 2.149 16.110 -9.457 1.00 0.00 O ATOM 771 CB GLU A 50 3.955 17.150 -7.430 1.00 0.00 C ATOM 772 CG GLU A 50 5.220 16.323 -7.225 1.00 0.00 C ATOM 773 CD GLU A 50 5.566 16.128 -5.761 1.00 0.00 C ATOM 774 OE1 GLU A 50 6.037 17.091 -5.124 1.00 0.00 O ATOM 775 OE2 GLU A 50 5.337 15.015 -5.235 1.00 0.00 O ATOM 0 H GLU A 50 3.681 15.142 -5.835 1.00 0.00 H new ATOM 0 HA GLU A 50 1.869 17.157 -6.921 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.930 17.497 -8.463 1.00 0.00 H new ATOM 0 HB3 GLU A 50 4.012 18.036 -6.797 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.091 15.348 -7.696 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.054 16.813 -7.728 1.00 0.00 H new ATOM 782 N THR A 51 1.912 14.327 -8.113 1.00 0.00 N ATOM 783 CA THR A 51 1.470 13.454 -9.186 1.00 0.00 C ATOM 784 C THR A 51 0.030 13.000 -8.948 1.00 0.00 C ATOM 785 O THR A 51 -0.766 12.907 -9.884 1.00 0.00 O ATOM 786 CB THR A 51 2.398 12.235 -9.320 1.00 0.00 C ATOM 787 OG1 THR A 51 3.764 12.675 -9.340 1.00 0.00 O ATOM 788 CG2 THR A 51 2.101 11.462 -10.596 1.00 0.00 C ATOM 0 H THR A 51 1.967 13.880 -7.198 1.00 0.00 H new ATOM 0 HA THR A 51 1.510 14.018 -10.118 1.00 0.00 H new ATOM 0 HB THR A 51 2.228 11.577 -8.468 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.359 11.897 -9.311 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.771 10.605 -10.667 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.068 11.115 -10.579 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.251 12.112 -11.458 1.00 0.00 H new ATOM 796 N GLY A 52 -0.300 12.719 -7.692 1.00 0.00 N ATOM 797 CA GLY A 52 -1.676 12.426 -7.333 1.00 0.00 C ATOM 798 C GLY A 52 -1.927 10.958 -7.068 1.00 0.00 C ATOM 799 O GLY A 52 -2.705 10.606 -6.180 1.00 0.00 O ATOM 0 H GLY A 52 0.361 12.689 -6.916 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.942 12.999 -6.445 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.333 12.760 -8.136 1.00 0.00 H new ATOM 803 N PHE A 53 -1.280 10.097 -7.837 1.00 0.00 N ATOM 804 CA PHE A 53 -1.472 8.663 -7.701 1.00 0.00 C ATOM 805 C PHE A 53 -0.194 7.909 -8.039 1.00 0.00 C ATOM 806 O PHE A 53 0.742 8.477 -8.610 1.00 0.00 O ATOM 807 CB PHE A 53 -2.625 8.187 -8.597 1.00 0.00 C ATOM 808 CG PHE A 53 -2.506 8.596 -10.042 1.00 0.00 C ATOM 809 CD1 PHE A 53 -3.046 9.794 -10.486 1.00 0.00 C ATOM 810 CD2 PHE A 53 -1.857 7.782 -10.959 1.00 0.00 C ATOM 811 CE1 PHE A 53 -2.944 10.170 -11.811 1.00 0.00 C ATOM 812 CE2 PHE A 53 -1.753 8.154 -12.286 1.00 0.00 C ATOM 813 CZ PHE A 53 -2.296 9.348 -12.712 1.00 0.00 C ATOM 0 H PHE A 53 -0.616 10.367 -8.563 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.728 8.453 -6.662 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.684 7.100 -8.544 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.562 8.576 -8.199 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -3.553 10.442 -9.786 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.428 6.846 -10.632 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -3.370 11.105 -12.142 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -1.247 7.510 -12.989 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.215 9.640 -13.749 1.00 0.00 H new ATOM 823 N VAL A 54 -0.163 6.635 -7.684 1.00 0.00 N ATOM 824 CA VAL A 54 0.985 5.786 -7.961 1.00 0.00 C ATOM 825 C VAL A 54 0.521 4.374 -8.314 1.00 0.00 C ATOM 826 O VAL A 54 -0.485 3.888 -7.786 1.00 0.00 O ATOM 827 CB VAL A 54 1.966 5.741 -6.759 1.00 0.00 C ATOM 828 CG1 VAL A 54 1.348 5.028 -5.566 1.00 0.00 C ATOM 829 CG2 VAL A 54 3.284 5.091 -7.155 1.00 0.00 C ATOM 0 H VAL A 54 -0.926 6.163 -7.199 1.00 0.00 H new ATOM 0 HA VAL A 54 1.518 6.214 -8.810 1.00 0.00 H new ATOM 0 HB VAL A 54 2.171 6.770 -6.462 1.00 0.00 H new ATOM 0 HG11 VAL A 54 2.061 5.014 -4.741 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.445 5.553 -5.256 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.095 4.005 -5.845 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.953 5.072 -6.295 1.00 0.00 H new ATOM 0 HG22 VAL A 54 3.100 4.072 -7.494 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.744 5.663 -7.960 1.00 0.00 H new ATOM 839 N GLU A 55 1.226 3.741 -9.238 1.00 0.00 N ATOM 840 CA GLU A 55 0.918 2.380 -9.635 1.00 0.00 C ATOM 841 C GLU A 55 1.858 1.415 -8.925 1.00 0.00 C ATOM 842 O GLU A 55 2.998 1.767 -8.616 1.00 0.00 O ATOM 843 CB GLU A 55 1.048 2.205 -11.156 1.00 0.00 C ATOM 844 CG GLU A 55 0.317 3.259 -11.979 1.00 0.00 C ATOM 845 CD GLU A 55 1.172 4.478 -12.284 1.00 0.00 C ATOM 846 OE1 GLU A 55 1.182 5.430 -11.474 1.00 0.00 O ATOM 847 OE2 GLU A 55 1.837 4.491 -13.341 1.00 0.00 O ATOM 0 H GLU A 55 2.020 4.153 -9.729 1.00 0.00 H new ATOM 0 HA GLU A 55 -0.113 2.165 -9.353 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.105 2.223 -11.422 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.668 1.221 -11.429 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -0.016 2.813 -12.916 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.577 3.575 -11.441 1.00 0.00 H new ATOM 854 N CYS A 56 1.379 0.212 -8.657 1.00 0.00 N ATOM 855 CA CYS A 56 2.207 -0.807 -8.034 1.00 0.00 C ATOM 856 C CYS A 56 3.195 -1.362 -9.055 1.00 0.00 C ATOM 857 O CYS A 56 2.837 -1.601 -10.208 1.00 0.00 O ATOM 858 CB CYS A 56 1.340 -1.932 -7.460 1.00 0.00 C ATOM 859 SG CYS A 56 2.278 -3.257 -6.653 1.00 0.00 S ATOM 0 H CYS A 56 0.424 -0.083 -8.860 1.00 0.00 H new ATOM 0 HA CYS A 56 2.762 -0.356 -7.212 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.642 -1.506 -6.739 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.744 -2.362 -8.265 1.00 0.00 H new ATOM 0 HG CYS A 56 1.482 -3.953 -5.897 1.00 0.00 H new ATOM 865 N GLY A 57 4.436 -1.561 -8.631 1.00 0.00 N ATOM 866 CA GLY A 57 5.459 -2.057 -9.533 1.00 0.00 C ATOM 867 C GLY A 57 5.298 -3.532 -9.830 1.00 0.00 C ATOM 868 O GLY A 57 5.931 -4.060 -10.745 1.00 0.00 O ATOM 0 H GLY A 57 4.754 -1.388 -7.677 1.00 0.00 H new ATOM 0 HA2 GLY A 57 5.421 -1.495 -10.466 1.00 0.00 H new ATOM 0 HA3 GLY A 57 6.442 -1.882 -9.095 1.00 0.00 H new ATOM 872 N TYR A 58 4.468 -4.203 -9.046 1.00 0.00 N ATOM 873 CA TYR A 58 4.204 -5.610 -9.241 1.00 0.00 C ATOM 874 C TYR A 58 2.829 -5.822 -9.868 1.00 0.00 C ATOM 875 O TYR A 58 2.708 -6.358 -10.973 1.00 0.00 O ATOM 876 CB TYR A 58 4.278 -6.333 -7.902 1.00 0.00 C ATOM 877 CG TYR A 58 5.644 -6.301 -7.260 1.00 0.00 C ATOM 878 CD1 TYR A 58 6.668 -7.118 -7.720 1.00 0.00 C ATOM 879 CD2 TYR A 58 5.908 -5.451 -6.193 1.00 0.00 C ATOM 880 CE1 TYR A 58 7.918 -7.090 -7.135 1.00 0.00 C ATOM 881 CE2 TYR A 58 7.155 -5.417 -5.602 1.00 0.00 C ATOM 882 CZ TYR A 58 8.156 -6.238 -6.077 1.00 0.00 C ATOM 883 OH TYR A 58 9.403 -6.206 -5.496 1.00 0.00 O ATOM 0 H TYR A 58 3.964 -3.786 -8.263 1.00 0.00 H new ATOM 0 HA TYR A 58 4.956 -6.015 -9.918 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.556 -5.885 -7.219 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.979 -7.372 -8.045 1.00 0.00 H new ATOM 0 HD1 TYR A 58 6.484 -7.786 -8.548 1.00 0.00 H new ATOM 0 HD2 TYR A 58 5.125 -4.807 -5.820 1.00 0.00 H new ATOM 0 HE1 TYR A 58 8.705 -7.731 -7.504 1.00 0.00 H new ATOM 0 HE2 TYR A 58 7.345 -4.752 -4.773 1.00 0.00 H new ATOM 0 HH TYR A 58 9.407 -5.553 -4.765 1.00 0.00 H new ATOM 893 N CYS A 59 1.800 -5.383 -9.160 1.00 0.00 N ATOM 894 CA CYS A 59 0.428 -5.578 -9.593 1.00 0.00 C ATOM 895 C CYS A 59 -0.103 -4.337 -10.303 1.00 0.00 C ATOM 896 O CYS A 59 0.374 -3.228 -10.077 1.00 0.00 O ATOM 897 CB CYS A 59 -0.438 -5.935 -8.385 1.00 0.00 C ATOM 898 SG CYS A 59 0.022 -7.493 -7.603 1.00 0.00 S ATOM 0 H CYS A 59 1.893 -4.885 -8.275 1.00 0.00 H new ATOM 0 HA CYS A 59 0.393 -6.399 -10.309 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.368 -5.134 -7.649 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.480 -5.989 -8.699 1.00 0.00 H new ATOM 0 HG CYS A 59 -0.392 -7.499 -6.371 1.00 0.00 H new ATOM 904 N ASP A 60 -1.092 -4.533 -11.161 1.00 0.00 N ATOM 905 CA ASP A 60 -1.616 -3.465 -11.998 1.00 0.00 C ATOM 906 C ASP A 60 -2.631 -2.585 -11.275 1.00 0.00 C ATOM 907 O ASP A 60 -3.269 -1.734 -11.894 1.00 0.00 O ATOM 908 CB ASP A 60 -2.253 -4.044 -13.264 1.00 0.00 C ATOM 909 CG ASP A 60 -1.226 -4.489 -14.282 1.00 0.00 C ATOM 910 OD1 ASP A 60 -0.623 -5.567 -14.097 1.00 0.00 O ATOM 911 OD2 ASP A 60 -1.009 -3.754 -15.269 1.00 0.00 O ATOM 0 H ASP A 60 -1.552 -5.433 -11.297 1.00 0.00 H new ATOM 0 HA ASP A 60 -0.767 -2.834 -12.260 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -2.882 -4.892 -12.994 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -2.904 -3.294 -13.714 1.00 0.00 H new ATOM 916 N ARG A 61 -2.791 -2.775 -9.973 1.00 0.00 N ATOM 917 CA ARG A 61 -3.713 -1.953 -9.213 1.00 0.00 C ATOM 918 C ARG A 61 -3.070 -0.614 -8.875 1.00 0.00 C ATOM 919 O ARG A 61 -1.942 -0.557 -8.377 1.00 0.00 O ATOM 920 CB ARG A 61 -4.158 -2.665 -7.938 1.00 0.00 C ATOM 921 CG ARG A 61 -4.841 -4.001 -8.187 1.00 0.00 C ATOM 922 CD ARG A 61 -5.523 -4.532 -6.934 1.00 0.00 C ATOM 923 NE ARG A 61 -6.757 -3.807 -6.627 1.00 0.00 N ATOM 924 CZ ARG A 61 -7.637 -4.199 -5.702 1.00 0.00 C ATOM 925 NH1 ARG A 61 -7.367 -5.241 -4.930 1.00 0.00 N ATOM 926 NH2 ARG A 61 -8.770 -3.529 -5.530 1.00 0.00 N ATOM 0 H ARG A 61 -2.299 -3.484 -9.429 1.00 0.00 H new ATOM 0 HA ARG A 61 -4.596 -1.775 -9.827 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -3.289 -2.825 -7.300 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -4.840 -2.015 -7.390 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.578 -3.889 -8.982 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -4.105 -4.726 -8.535 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -5.749 -5.590 -7.066 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -4.838 -4.455 -6.089 1.00 0.00 H new ATOM 0 HE ARG A 61 -6.956 -2.954 -7.149 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.487 -5.744 -5.042 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.039 -5.540 -4.224 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -8.971 -2.711 -6.105 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -9.439 -3.832 -4.822 1.00 0.00 H new ATOM 940 N ARG A 62 -3.788 0.457 -9.160 1.00 0.00 N ATOM 941 CA ARG A 62 -3.281 1.801 -8.950 1.00 0.00 C ATOM 942 C ARG A 62 -3.911 2.405 -7.697 1.00 0.00 C ATOM 943 O ARG A 62 -5.078 2.148 -7.392 1.00 0.00 O ATOM 944 CB ARG A 62 -3.573 2.649 -10.197 1.00 0.00 C ATOM 945 CG ARG A 62 -3.086 4.090 -10.125 1.00 0.00 C ATOM 946 CD ARG A 62 -4.229 5.050 -9.843 1.00 0.00 C ATOM 947 NE ARG A 62 -5.325 4.894 -10.801 1.00 0.00 N ATOM 948 CZ ARG A 62 -6.397 5.683 -10.850 1.00 0.00 C ATOM 949 NH1 ARG A 62 -6.491 6.746 -10.060 1.00 0.00 N ATOM 950 NH2 ARG A 62 -7.377 5.407 -11.697 1.00 0.00 N ATOM 0 H ARG A 62 -4.733 0.421 -9.541 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.202 1.776 -8.796 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.113 2.169 -11.060 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.649 2.653 -10.371 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -2.331 4.182 -9.344 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.606 4.360 -11.065 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -4.603 4.881 -8.833 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.859 6.075 -9.879 1.00 0.00 H new ATOM 0 HE ARG A 62 -5.264 4.131 -11.475 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -5.738 6.965 -9.408 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -7.316 7.344 -10.105 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -7.309 4.593 -12.308 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -8.200 6.008 -11.738 1.00 0.00 H new ATOM 964 N TYR A 63 -3.134 3.182 -6.962 1.00 0.00 N ATOM 965 CA TYR A 63 -3.613 3.790 -5.731 1.00 0.00 C ATOM 966 C TYR A 63 -3.590 5.305 -5.848 1.00 0.00 C ATOM 967 O TYR A 63 -2.631 5.878 -6.364 1.00 0.00 O ATOM 968 CB TYR A 63 -2.766 3.324 -4.546 1.00 0.00 C ATOM 969 CG TYR A 63 -2.818 1.827 -4.330 1.00 0.00 C ATOM 970 CD1 TYR A 63 -3.804 1.255 -3.537 1.00 0.00 C ATOM 971 CD2 TYR A 63 -1.892 0.985 -4.933 1.00 0.00 C ATOM 972 CE1 TYR A 63 -3.861 -0.115 -3.345 1.00 0.00 C ATOM 973 CE2 TYR A 63 -1.945 -0.384 -4.748 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.933 -0.930 -3.954 1.00 0.00 C ATOM 975 OH TYR A 63 -2.993 -2.295 -3.774 1.00 0.00 O ATOM 0 H TYR A 63 -2.167 3.407 -7.196 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.643 3.476 -5.561 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -1.731 3.626 -4.706 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -3.109 3.827 -3.642 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -4.538 1.889 -3.062 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.118 1.407 -5.557 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -4.631 -0.543 -2.720 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.216 -1.024 -5.223 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.168 -2.706 -4.107 1.00 0.00 H new ATOM 985 N ILE A 64 -4.657 5.947 -5.395 1.00 0.00 N ATOM 986 CA ILE A 64 -4.780 7.388 -5.505 1.00 0.00 C ATOM 987 C ILE A 64 -5.337 7.981 -4.213 1.00 0.00 C ATOM 988 O ILE A 64 -6.168 7.363 -3.544 1.00 0.00 O ATOM 989 CB ILE A 64 -5.692 7.765 -6.695 1.00 0.00 C ATOM 990 CG1 ILE A 64 -5.648 9.272 -6.966 1.00 0.00 C ATOM 991 CG2 ILE A 64 -7.124 7.314 -6.443 1.00 0.00 C ATOM 992 CD1 ILE A 64 -6.459 9.694 -8.173 1.00 0.00 C ATOM 0 H ILE A 64 -5.451 5.489 -4.947 1.00 0.00 H new ATOM 0 HA ILE A 64 -3.786 7.801 -5.679 1.00 0.00 H new ATOM 0 HB ILE A 64 -5.317 7.248 -7.578 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -6.017 9.802 -6.088 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -4.611 9.577 -7.110 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -7.747 7.590 -7.293 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.147 6.232 -6.312 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -7.504 7.797 -5.543 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -6.382 10.773 -8.304 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -6.077 9.192 -9.062 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -7.503 9.421 -8.023 1.00 0.00 H new ATOM 1004 N HIS A 65 -4.865 9.167 -3.854 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.363 9.850 -2.668 1.00 0.00 C ATOM 1006 C HIS A 65 -6.766 10.387 -2.937 1.00 0.00 C ATOM 1007 O HIS A 65 -7.068 10.821 -4.052 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.422 10.991 -2.264 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.756 11.605 -0.935 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -5.567 12.713 -0.839 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -4.362 11.238 0.309 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -5.650 12.989 0.452 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -4.939 12.123 1.182 1.00 0.00 N ATOM 0 H HIS A 65 -4.142 9.674 -4.364 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.404 9.139 -1.843 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.400 10.614 -2.234 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.454 11.765 -3.031 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.718 10.409 0.563 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -6.219 13.809 0.864 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -4.844 12.121 2.198 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.611 10.356 -1.912 1.00 0.00 N ATOM 1022 CA GLU A 66 -9.005 10.758 -2.026 1.00 0.00 C ATOM 1023 C GLU A 66 -9.165 12.164 -2.613 1.00 0.00 C ATOM 1024 O GLU A 66 -10.120 12.424 -3.343 1.00 0.00 O ATOM 1025 CB GLU A 66 -9.678 10.673 -0.655 1.00 0.00 C ATOM 1026 CG GLU A 66 -9.034 11.548 0.407 1.00 0.00 C ATOM 1027 CD GLU A 66 -9.771 11.489 1.729 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -10.957 11.880 1.769 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -9.170 11.056 2.737 1.00 0.00 O ATOM 0 H GLU A 66 -7.346 10.050 -0.976 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.490 10.071 -2.720 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -10.725 10.957 -0.758 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -9.660 9.637 -0.317 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -8.001 11.233 0.556 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -9.006 12.579 0.056 1.00 0.00 H new ATOM 1036 N SER A 67 -8.224 13.059 -2.320 1.00 0.00 N ATOM 1037 CA SER A 67 -8.313 14.440 -2.782 1.00 0.00 C ATOM 1038 C SER A 67 -8.162 14.525 -4.298 1.00 0.00 C ATOM 1039 O SER A 67 -8.790 15.363 -4.949 1.00 0.00 O ATOM 1040 CB SER A 67 -7.250 15.303 -2.088 1.00 0.00 C ATOM 1041 OG SER A 67 -7.333 16.657 -2.497 1.00 0.00 O ATOM 0 H SER A 67 -7.393 12.852 -1.766 1.00 0.00 H new ATOM 0 HA SER A 67 -9.301 14.821 -2.522 1.00 0.00 H new ATOM 0 HB2 SER A 67 -7.377 15.240 -1.007 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.258 14.913 -2.316 1.00 0.00 H new ATOM 0 HG SER A 67 -6.644 17.181 -2.037 1.00 0.00 H new ATOM 1047 N PHE A 68 -7.354 13.638 -4.857 1.00 0.00 N ATOM 1048 CA PHE A 68 -7.100 13.638 -6.291 1.00 0.00 C ATOM 1049 C PHE A 68 -8.142 12.789 -7.005 1.00 0.00 C ATOM 1050 O PHE A 68 -8.305 12.869 -8.223 1.00 0.00 O ATOM 1051 CB PHE A 68 -5.694 13.097 -6.570 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.084 13.610 -7.845 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -4.481 14.858 -7.885 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -5.102 12.843 -9.000 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -3.912 15.331 -9.050 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -4.536 13.312 -10.169 1.00 0.00 C ATOM 1057 CZ PHE A 68 -3.939 14.557 -10.194 1.00 0.00 C ATOM 0 H PHE A 68 -6.862 12.909 -4.341 1.00 0.00 H new ATOM 0 HA PHE A 68 -7.166 14.660 -6.665 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.043 13.359 -5.736 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -5.736 12.009 -6.611 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -4.456 15.467 -6.994 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -5.564 11.867 -8.985 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.446 16.305 -9.067 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -4.560 12.706 -11.063 1.00 0.00 H new ATOM 0 HZ PHE A 68 -3.494 14.925 -11.107 1.00 0.00 H new ATOM 1067 N ALA A 69 -8.857 11.986 -6.231 1.00 0.00 N ATOM 1068 CA ALA A 69 -9.846 11.080 -6.788 1.00 0.00 C ATOM 1069 C ALA A 69 -11.217 11.741 -6.870 1.00 0.00 C ATOM 1070 O ALA A 69 -11.960 11.542 -7.830 1.00 0.00 O ATOM 1071 CB ALA A 69 -9.922 9.811 -5.954 1.00 0.00 C ATOM 0 H ALA A 69 -8.770 11.945 -5.216 1.00 0.00 H new ATOM 0 HA ALA A 69 -9.536 10.823 -7.801 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -10.667 9.139 -6.381 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -8.949 9.319 -5.950 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -10.205 10.064 -4.932 1.00 0.00 H new