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 -92:sc= 1.99 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 1.68 K(o=6.3,f=-5.8!) USER MOD Set 1.3: A 56 CYS SG : rot 125:sc= 2.65 USER MOD Single : A 25 SER OG : rot 52:sc= 1.31 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.0129 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= -0.0649 X(o=-0.065,f=0) USER MOD Single : A 51 THR OG1 : rot -85:sc= -0.0734 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot -156:sc= 0.271 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 HIS : no HD1:sc= 0.869 K(o=0.87,f=-5.3!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -9.132 2.625 -5.845 1.00 0.00 N ATOM 352 CA VAL A 22 -8.906 2.369 -4.436 1.00 0.00 C ATOM 353 C VAL A 22 -8.447 3.653 -3.765 1.00 0.00 C ATOM 354 O VAL A 22 -7.280 4.039 -3.861 1.00 0.00 O ATOM 355 CB VAL A 22 -7.866 1.257 -4.200 1.00 0.00 C ATOM 356 CG1 VAL A 22 -7.821 0.878 -2.726 1.00 0.00 C ATOM 357 CG2 VAL A 22 -8.176 0.038 -5.053 1.00 0.00 C ATOM 0 HA VAL A 22 -9.846 2.026 -4.004 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.887 1.637 -4.492 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.082 0.091 -2.575 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.548 1.751 -2.134 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.801 0.520 -2.412 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.429 -0.734 -4.870 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.164 -0.345 -4.795 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.158 0.317 -6.107 1.00 0.00 H new ATOM 367 N VAL A 23 -9.382 4.328 -3.121 1.00 0.00 N ATOM 368 CA VAL A 23 -9.119 5.632 -2.536 1.00 0.00 C ATOM 369 C VAL A 23 -8.396 5.499 -1.201 1.00 0.00 C ATOM 370 O VAL A 23 -8.839 4.771 -0.310 1.00 0.00 O ATOM 371 CB VAL A 23 -10.430 6.420 -2.332 1.00 0.00 C ATOM 372 CG1 VAL A 23 -10.146 7.814 -1.787 1.00 0.00 C ATOM 373 CG2 VAL A 23 -11.214 6.502 -3.633 1.00 0.00 C ATOM 0 H VAL A 23 -10.336 3.993 -2.989 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.480 6.176 -3.232 1.00 0.00 H new ATOM 0 HB VAL A 23 -11.036 5.887 -1.599 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.085 8.350 -1.652 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.633 7.732 -0.829 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.516 8.358 -2.490 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -12.135 7.061 -3.468 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.613 7.007 -4.389 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.457 5.496 -3.975 1.00 0.00 H new ATOM 383 N VAL A 24 -7.279 6.198 -1.081 1.00 0.00 N ATOM 384 CA VAL A 24 -6.494 6.201 0.142 1.00 0.00 C ATOM 385 C VAL A 24 -6.442 7.598 0.746 1.00 0.00 C ATOM 386 O VAL A 24 -6.494 8.601 0.031 1.00 0.00 O ATOM 387 CB VAL A 24 -5.056 5.692 -0.102 1.00 0.00 C ATOM 388 CG1 VAL A 24 -5.065 4.214 -0.463 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.375 6.509 -1.189 1.00 0.00 C ATOM 0 H VAL A 24 -6.892 6.777 -1.826 1.00 0.00 H new ATOM 0 HA VAL A 24 -6.986 5.523 0.840 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.488 5.814 0.820 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.043 3.874 -0.631 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.508 3.643 0.353 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.651 4.065 -1.370 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.363 6.135 -1.346 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.941 6.424 -2.117 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.332 7.555 -0.885 1.00 0.00 H new ATOM 399 N SER A 25 -6.368 7.654 2.064 1.00 0.00 N ATOM 400 CA SER A 25 -6.279 8.922 2.769 1.00 0.00 C ATOM 401 C SER A 25 -4.831 9.179 3.182 1.00 0.00 C ATOM 402 O SER A 25 -4.466 10.284 3.591 1.00 0.00 O ATOM 403 CB SER A 25 -7.198 8.903 4.000 1.00 0.00 C ATOM 404 OG SER A 25 -7.341 10.197 4.563 1.00 0.00 O ATOM 0 H SER A 25 -6.368 6.834 2.670 1.00 0.00 H new ATOM 0 HA SER A 25 -6.603 9.727 2.110 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.178 8.518 3.718 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.791 8.223 4.748 1.00 0.00 H new ATOM 0 HG SER A 25 -7.613 10.829 3.865 1.00 0.00 H new ATOM 410 N THR A 26 -4.009 8.148 3.061 1.00 0.00 N ATOM 411 CA THR A 26 -2.607 8.236 3.432 1.00 0.00 C ATOM 412 C THR A 26 -1.715 8.237 2.194 1.00 0.00 C ATOM 413 O THR A 26 -2.097 7.713 1.145 1.00 0.00 O ATOM 414 CB THR A 26 -2.212 7.074 4.363 1.00 0.00 C ATOM 415 OG1 THR A 26 -2.982 5.905 4.042 1.00 0.00 O ATOM 416 CG2 THR A 26 -2.433 7.446 5.822 1.00 0.00 C ATOM 0 H THR A 26 -4.292 7.235 2.706 1.00 0.00 H new ATOM 0 HA THR A 26 -2.464 9.176 3.966 1.00 0.00 H new ATOM 0 HB THR A 26 -1.152 6.865 4.215 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.724 5.170 4.637 1.00 0.00 H new ATOM 0 HG21 THR A 26 -2.147 6.609 6.458 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.826 8.316 6.072 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.485 7.680 5.982 1.00 0.00 H new ATOM 424 N TRP A 27 -0.541 8.839 2.320 1.00 0.00 N ATOM 425 CA TRP A 27 0.398 8.928 1.215 1.00 0.00 C ATOM 426 C TRP A 27 1.354 7.745 1.237 1.00 0.00 C ATOM 427 O TRP A 27 1.887 7.340 0.204 1.00 0.00 O ATOM 428 CB TRP A 27 1.169 10.245 1.294 1.00 0.00 C ATOM 429 CG TRP A 27 0.300 11.447 1.097 1.00 0.00 C ATOM 430 CD1 TRP A 27 -0.331 12.168 2.066 1.00 0.00 C ATOM 431 CD2 TRP A 27 -0.035 12.065 -0.150 1.00 0.00 C ATOM 432 NE1 TRP A 27 -1.040 13.197 1.498 1.00 0.00 N ATOM 433 CE2 TRP A 27 -0.873 13.156 0.140 1.00 0.00 C ATOM 434 CE3 TRP A 27 0.293 11.805 -1.481 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -1.388 13.984 -0.853 1.00 0.00 C ATOM 436 CZ3 TRP A 27 -0.220 12.627 -2.466 1.00 0.00 C ATOM 437 CH2 TRP A 27 -1.051 13.705 -2.147 1.00 0.00 C ATOM 0 H TRP A 27 -0.216 9.275 3.183 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.155 8.902 0.276 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.660 10.314 2.265 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.955 10.245 0.539 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.281 11.960 3.125 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -1.601 13.881 2.006 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.936 10.976 -1.737 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.031 14.817 -0.609 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 0.025 12.433 -3.500 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.434 14.330 -2.940 1.00 0.00 H new ATOM 448 N LYS A 28 1.575 7.198 2.425 1.00 0.00 N ATOM 449 CA LYS A 28 2.355 5.979 2.564 1.00 0.00 C ATOM 450 C LYS A 28 1.407 4.790 2.614 1.00 0.00 C ATOM 451 O LYS A 28 0.768 4.536 3.633 1.00 0.00 O ATOM 452 CB LYS A 28 3.235 6.020 3.820 1.00 0.00 C ATOM 453 CG LYS A 28 4.180 7.211 3.852 1.00 0.00 C ATOM 454 CD LYS A 28 5.172 7.123 5.002 1.00 0.00 C ATOM 455 CE LYS A 28 4.479 7.076 6.354 1.00 0.00 C ATOM 456 NZ LYS A 28 5.460 7.111 7.469 1.00 0.00 N ATOM 0 H LYS A 28 1.225 7.579 3.304 1.00 0.00 H new ATOM 0 HA LYS A 28 3.020 5.884 1.706 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.596 6.048 4.703 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.818 5.101 3.877 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.723 7.268 2.909 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.601 8.130 3.942 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.789 6.233 4.880 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.842 7.982 4.968 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.795 7.920 6.443 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.878 6.169 6.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.955 7.078 8.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.097 6.292 7.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.016 7.988 7.415 1.00 0.00 H new ATOM 470 N VAL A 29 1.300 4.084 1.501 1.00 0.00 N ATOM 471 CA VAL A 29 0.308 3.028 1.365 1.00 0.00 C ATOM 472 C VAL A 29 0.990 1.669 1.389 1.00 0.00 C ATOM 473 O VAL A 29 2.201 1.569 1.207 1.00 0.00 O ATOM 474 CB VAL A 29 -0.497 3.175 0.048 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.755 2.319 0.064 1.00 0.00 C ATOM 476 CG2 VAL A 29 -0.850 4.629 -0.207 1.00 0.00 C ATOM 0 H VAL A 29 1.887 4.222 0.678 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.384 3.111 2.203 1.00 0.00 H new ATOM 0 HB VAL A 29 0.138 2.822 -0.765 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.294 2.447 -0.875 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.481 1.271 0.185 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.393 2.625 0.893 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.415 4.709 -1.136 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.454 5.007 0.618 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.064 5.217 -0.286 1.00 0.00 H new ATOM 486 N ALA A 30 0.215 0.632 1.621 1.00 0.00 N ATOM 487 CA ALA A 30 0.736 -0.715 1.631 1.00 0.00 C ATOM 488 C ALA A 30 0.191 -1.499 0.449 1.00 0.00 C ATOM 489 O ALA A 30 -1.013 -1.505 0.200 1.00 0.00 O ATOM 490 CB ALA A 30 0.391 -1.405 2.940 1.00 0.00 C ATOM 0 H ALA A 30 -0.786 0.699 1.806 1.00 0.00 H new ATOM 0 HA ALA A 30 1.822 -0.672 1.543 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.790 -2.419 2.933 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.827 -0.849 3.770 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.692 -1.442 3.057 1.00 0.00 H new ATOM 496 N CYS A 31 1.079 -2.132 -0.295 1.00 0.00 N ATOM 497 CA CYS A 31 0.669 -2.979 -1.397 1.00 0.00 C ATOM 498 C CYS A 31 0.627 -4.418 -0.919 1.00 0.00 C ATOM 499 O CYS A 31 1.425 -4.815 -0.066 1.00 0.00 O ATOM 500 CB CYS A 31 1.624 -2.829 -2.584 1.00 0.00 C ATOM 501 SG CYS A 31 1.037 -3.591 -4.120 1.00 0.00 S ATOM 0 H CYS A 31 2.088 -2.075 -0.156 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.323 -2.679 -1.736 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.798 -1.768 -2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.585 -3.269 -2.319 1.00 0.00 H new ATOM 0 HG CYS A 31 1.477 -4.812 -4.195 1.00 0.00 H new ATOM 507 N ASP A 32 -0.290 -5.193 -1.470 1.00 0.00 N ATOM 508 CA ASP A 32 -0.534 -6.544 -0.989 1.00 0.00 C ATOM 509 C ASP A 32 -1.256 -7.363 -2.050 1.00 0.00 C ATOM 510 O ASP A 32 -2.454 -7.627 -1.954 1.00 0.00 O ATOM 511 CB ASP A 32 -1.345 -6.502 0.315 1.00 0.00 C ATOM 512 CG ASP A 32 -1.634 -7.877 0.890 1.00 0.00 C ATOM 513 OD1 ASP A 32 -0.708 -8.507 1.441 1.00 0.00 O ATOM 514 OD2 ASP A 32 -2.801 -8.321 0.824 1.00 0.00 O ATOM 0 H ASP A 32 -0.880 -4.911 -2.253 1.00 0.00 H new ATOM 0 HA ASP A 32 0.423 -7.024 -0.784 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.800 -5.914 1.054 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -2.288 -5.988 0.131 1.00 0.00 H new ATOM 519 N GLY A 33 -0.531 -7.702 -3.102 1.00 0.00 N ATOM 520 CA GLY A 33 -1.070 -8.575 -4.125 1.00 0.00 C ATOM 521 C GLY A 33 -1.822 -7.827 -5.201 1.00 0.00 C ATOM 522 O GLY A 33 -1.364 -6.791 -5.681 1.00 0.00 O ATOM 0 H GLY A 33 0.425 -7.388 -3.268 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.255 -9.137 -4.582 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.737 -9.301 -3.661 1.00 0.00 H new ATOM 591 N HIS A 40 1.312 -11.059 -3.300 1.00 0.00 N ATOM 592 CA HIS A 40 2.610 -10.889 -2.669 1.00 0.00 C ATOM 593 C HIS A 40 2.421 -10.318 -1.268 1.00 0.00 C ATOM 594 O HIS A 40 1.409 -9.667 -0.999 1.00 0.00 O ATOM 595 CB HIS A 40 3.523 -9.974 -3.505 1.00 0.00 C ATOM 596 CG HIS A 40 3.063 -8.550 -3.608 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.305 -7.598 -2.643 1.00 0.00 N ATOM 598 CD2 HIS A 40 2.375 -7.920 -4.591 1.00 0.00 C ATOM 599 CE1 HIS A 40 2.776 -6.447 -3.057 1.00 0.00 C ATOM 600 NE2 HIS A 40 2.197 -6.585 -4.234 1.00 0.00 N ATOM 0 HA HIS A 40 3.095 -11.863 -2.602 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.523 -9.987 -3.071 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.606 -10.388 -4.510 1.00 0.00 H new ATOM 0 HD1 HIS A 40 3.802 -7.748 -1.765 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.022 -8.378 -5.503 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.816 -5.522 -2.501 1.00 0.00 H new ATOM 608 N PRO A 41 3.373 -10.570 -0.357 1.00 0.00 N ATOM 609 CA PRO A 41 3.329 -10.023 1.002 1.00 0.00 C ATOM 610 C PRO A 41 3.316 -8.496 1.008 1.00 0.00 C ATOM 611 O PRO A 41 3.793 -7.855 0.067 1.00 0.00 O ATOM 612 CB PRO A 41 4.609 -10.555 1.653 1.00 0.00 C ATOM 613 CG PRO A 41 4.997 -11.736 0.833 1.00 0.00 C ATOM 614 CD PRO A 41 4.555 -11.421 -0.567 1.00 0.00 C ATOM 0 HA PRO A 41 2.422 -10.319 1.529 1.00 0.00 H new ATOM 0 HB2 PRO A 41 5.395 -9.800 1.653 1.00 0.00 H new ATOM 0 HB3 PRO A 41 4.436 -10.836 2.692 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.073 -11.906 0.875 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.517 -12.643 1.201 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.332 -10.902 -1.128 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.308 -12.324 -1.125 1.00 0.00 H new ATOM 622 N ARG A 42 2.761 -7.930 2.071 1.00 0.00 N ATOM 623 CA ARG A 42 2.600 -6.485 2.202 1.00 0.00 C ATOM 624 C ARG A 42 3.936 -5.741 2.103 1.00 0.00 C ATOM 625 O ARG A 42 4.919 -6.107 2.753 1.00 0.00 O ATOM 626 CB ARG A 42 1.892 -6.175 3.529 1.00 0.00 C ATOM 627 CG ARG A 42 1.774 -4.694 3.868 1.00 0.00 C ATOM 628 CD ARG A 42 2.951 -4.218 4.712 1.00 0.00 C ATOM 629 NE ARG A 42 3.117 -5.017 5.928 1.00 0.00 N ATOM 630 CZ ARG A 42 4.044 -4.785 6.860 1.00 0.00 C ATOM 631 NH1 ARG A 42 4.902 -3.782 6.720 1.00 0.00 N ATOM 632 NH2 ARG A 42 4.122 -5.573 7.922 1.00 0.00 N ATOM 0 H ARG A 42 2.409 -8.459 2.869 1.00 0.00 H new ATOM 0 HA ARG A 42 1.990 -6.131 1.371 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.891 -6.606 3.498 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.429 -6.675 4.335 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.726 -4.112 2.948 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.843 -4.516 4.407 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.864 -4.267 4.119 1.00 0.00 H new ATOM 0 HD3 ARG A 42 2.803 -3.173 4.983 1.00 0.00 H new ATOM 0 HE ARG A 42 2.482 -5.802 6.072 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.856 -3.182 5.896 1.00 0.00 H new ATOM 0 HH12 ARG A 42 5.608 -3.611 7.436 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.475 -6.354 8.026 1.00 0.00 H new ATOM 0 HH22 ARG A 42 4.829 -5.398 8.636 1.00 0.00 H new ATOM 646 N VAL A 43 3.950 -4.698 1.276 1.00 0.00 N ATOM 647 CA VAL A 43 5.118 -3.832 1.115 1.00 0.00 C ATOM 648 C VAL A 43 4.679 -2.372 1.249 1.00 0.00 C ATOM 649 O VAL A 43 3.497 -2.068 1.101 1.00 0.00 O ATOM 650 CB VAL A 43 5.805 -4.027 -0.262 1.00 0.00 C ATOM 651 CG1 VAL A 43 7.206 -3.429 -0.269 1.00 0.00 C ATOM 652 CG2 VAL A 43 5.851 -5.496 -0.656 1.00 0.00 C ATOM 0 H VAL A 43 3.153 -4.429 0.699 1.00 0.00 H new ATOM 0 HA VAL A 43 5.838 -4.097 1.889 1.00 0.00 H new ATOM 0 HB VAL A 43 5.204 -3.497 -1.001 1.00 0.00 H new ATOM 0 HG11 VAL A 43 7.662 -3.581 -1.247 1.00 0.00 H new ATOM 0 HG12 VAL A 43 7.147 -2.361 -0.059 1.00 0.00 H new ATOM 0 HG13 VAL A 43 7.813 -3.916 0.494 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.339 -5.598 -1.626 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.412 -6.056 0.092 1.00 0.00 H new ATOM 0 HG23 VAL A 43 4.836 -5.888 -0.718 1.00 0.00 H new ATOM 662 N TRP A 44 5.622 -1.477 1.519 1.00 0.00 N ATOM 663 CA TRP A 44 5.316 -0.068 1.702 1.00 0.00 C ATOM 664 C TRP A 44 5.567 0.725 0.428 1.00 0.00 C ATOM 665 O TRP A 44 6.600 0.568 -0.219 1.00 0.00 O ATOM 666 CB TRP A 44 6.156 0.513 2.837 1.00 0.00 C ATOM 667 CG TRP A 44 5.764 0.016 4.191 1.00 0.00 C ATOM 668 CD1 TRP A 44 6.534 -0.717 5.046 1.00 0.00 C ATOM 669 CD2 TRP A 44 4.506 0.213 4.848 1.00 0.00 C ATOM 670 NE1 TRP A 44 5.835 -0.983 6.197 1.00 0.00 N ATOM 671 CE2 TRP A 44 4.586 -0.426 6.097 1.00 0.00 C ATOM 672 CE3 TRP A 44 3.320 0.867 4.498 1.00 0.00 C ATOM 673 CZ2 TRP A 44 3.528 -0.427 7.003 1.00 0.00 C ATOM 674 CZ3 TRP A 44 2.271 0.866 5.397 1.00 0.00 C ATOM 675 CH2 TRP A 44 2.380 0.220 6.635 1.00 0.00 C ATOM 0 H TRP A 44 6.611 -1.707 1.616 1.00 0.00 H new ATOM 0 HA TRP A 44 4.258 0.009 1.953 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.204 0.272 2.661 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.071 1.600 2.820 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.545 -1.040 4.847 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.187 -1.509 6.997 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.226 1.363 3.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.611 -0.920 7.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.352 1.372 5.141 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.540 0.233 7.314 1.00 0.00 H new ATOM 686 N LEU A 45 4.616 1.574 0.074 1.00 0.00 N ATOM 687 CA LEU A 45 4.739 2.440 -1.078 1.00 0.00 C ATOM 688 C LEU A 45 4.628 3.899 -0.652 1.00 0.00 C ATOM 689 O LEU A 45 4.308 4.198 0.503 1.00 0.00 O ATOM 690 CB LEU A 45 3.646 2.115 -2.098 1.00 0.00 C ATOM 691 CG LEU A 45 3.728 0.728 -2.744 1.00 0.00 C ATOM 692 CD1 LEU A 45 2.570 0.525 -3.707 1.00 0.00 C ATOM 693 CD2 LEU A 45 5.055 0.549 -3.468 1.00 0.00 C ATOM 0 H LEU A 45 3.737 1.679 0.581 1.00 0.00 H new ATOM 0 HA LEU A 45 5.715 2.276 -1.536 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.677 2.210 -1.607 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.678 2.865 -2.888 1.00 0.00 H new ATOM 0 HG LEU A 45 3.664 -0.022 -1.956 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.641 -0.465 -4.158 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.628 0.610 -3.166 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.609 1.284 -4.488 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.092 -0.442 -3.919 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.150 1.306 -4.247 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.874 0.655 -2.757 1.00 0.00 H new ATOM 705 N SER A 46 4.894 4.800 -1.581 1.00 0.00 N ATOM 706 CA SER A 46 4.760 6.223 -1.325 1.00 0.00 C ATOM 707 C SER A 46 4.138 6.912 -2.532 1.00 0.00 C ATOM 708 O SER A 46 4.612 6.759 -3.661 1.00 0.00 O ATOM 709 CB SER A 46 6.123 6.843 -0.994 1.00 0.00 C ATOM 710 OG SER A 46 6.004 8.229 -0.706 1.00 0.00 O ATOM 0 H SER A 46 5.206 4.570 -2.524 1.00 0.00 H new ATOM 0 HA SER A 46 4.106 6.364 -0.465 1.00 0.00 H new ATOM 0 HB2 SER A 46 6.561 6.328 -0.139 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.803 6.701 -1.834 1.00 0.00 H new ATOM 0 HG SER A 46 6.888 8.597 -0.497 1.00 0.00 H new ATOM 716 N ILE A 47 3.062 7.647 -2.294 1.00 0.00 N ATOM 717 CA ILE A 47 2.377 8.359 -3.361 1.00 0.00 C ATOM 718 C ILE A 47 3.033 9.709 -3.616 1.00 0.00 C ATOM 719 O ILE A 47 3.203 10.510 -2.692 1.00 0.00 O ATOM 720 CB ILE A 47 0.884 8.581 -3.033 1.00 0.00 C ATOM 721 CG1 ILE A 47 0.195 7.245 -2.765 1.00 0.00 C ATOM 722 CG2 ILE A 47 0.186 9.320 -4.170 1.00 0.00 C ATOM 723 CD1 ILE A 47 -1.275 7.377 -2.443 1.00 0.00 C ATOM 0 H ILE A 47 2.645 7.766 -1.371 1.00 0.00 H new ATOM 0 HA ILE A 47 2.451 7.739 -4.254 1.00 0.00 H new ATOM 0 HB ILE A 47 0.818 9.194 -2.134 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.311 6.604 -3.639 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.697 6.747 -1.936 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.864 9.466 -3.918 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.661 10.289 -4.320 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.262 8.734 -5.086 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.699 6.389 -2.264 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.398 7.991 -1.551 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.790 7.846 -3.281 1.00 0.00 H new ATOM 735 N PRO A 48 3.431 9.962 -4.874 1.00 0.00 N ATOM 736 CA PRO A 48 3.944 11.265 -5.298 1.00 0.00 C ATOM 737 C PRO A 48 2.864 12.346 -5.173 1.00 0.00 C ATOM 738 O PRO A 48 1.725 12.163 -5.616 1.00 0.00 O ATOM 739 CB PRO A 48 4.347 11.039 -6.761 1.00 0.00 C ATOM 740 CG PRO A 48 4.438 9.559 -6.920 1.00 0.00 C ATOM 741 CD PRO A 48 3.421 8.993 -5.981 1.00 0.00 C ATOM 0 HA PRO A 48 4.776 11.614 -4.687 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.609 11.463 -7.442 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.300 11.518 -6.985 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.232 9.261 -7.948 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.438 9.199 -6.679 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.438 8.918 -6.445 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.692 7.992 -5.646 1.00 0.00 H new ATOM 749 N HIS A 49 3.231 13.474 -4.583 1.00 0.00 N ATOM 750 CA HIS A 49 2.247 14.458 -4.124 1.00 0.00 C ATOM 751 C HIS A 49 1.740 15.369 -5.239 1.00 0.00 C ATOM 752 O HIS A 49 0.738 16.062 -5.063 1.00 0.00 O ATOM 753 CB HIS A 49 2.836 15.308 -2.993 1.00 0.00 C ATOM 754 CG HIS A 49 3.085 14.544 -1.730 1.00 0.00 C ATOM 755 ND1 HIS A 49 2.459 14.829 -0.537 1.00 0.00 N ATOM 756 CD2 HIS A 49 3.900 13.494 -1.481 1.00 0.00 C ATOM 757 CE1 HIS A 49 2.880 13.987 0.389 1.00 0.00 C ATOM 758 NE2 HIS A 49 3.753 13.164 -0.159 1.00 0.00 N ATOM 0 H HIS A 49 4.201 13.736 -4.408 1.00 0.00 H new ATOM 0 HA HIS A 49 1.390 13.890 -3.762 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.774 15.747 -3.332 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.157 16.133 -2.780 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.548 13.005 -2.193 1.00 0.00 H new ATOM 0 HE1 HIS A 49 2.563 13.974 1.421 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.239 12.407 0.322 1.00 0.00 H new ATOM 767 N GLU A 50 2.412 15.374 -6.379 1.00 0.00 N ATOM 768 CA GLU A 50 2.018 16.257 -7.477 1.00 0.00 C ATOM 769 C GLU A 50 1.047 15.549 -8.419 1.00 0.00 C ATOM 770 O GLU A 50 0.212 16.187 -9.064 1.00 0.00 O ATOM 771 CB GLU A 50 3.247 16.773 -8.250 1.00 0.00 C ATOM 772 CG GLU A 50 3.972 15.722 -9.081 1.00 0.00 C ATOM 773 CD GLU A 50 4.455 14.551 -8.255 1.00 0.00 C ATOM 774 OE1 GLU A 50 5.491 14.684 -7.574 1.00 0.00 O ATOM 775 OE2 GLU A 50 3.776 13.508 -8.259 1.00 0.00 O ATOM 0 H GLU A 50 3.223 14.787 -6.572 1.00 0.00 H new ATOM 0 HA GLU A 50 1.511 17.119 -7.044 1.00 0.00 H new ATOM 0 HB2 GLU A 50 2.930 17.581 -8.910 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.952 17.201 -7.538 1.00 0.00 H new ATOM 0 HG2 GLU A 50 3.304 15.359 -9.862 1.00 0.00 H new ATOM 0 HG3 GLU A 50 4.824 16.184 -9.580 1.00 0.00 H new ATOM 782 N THR A 51 1.155 14.232 -8.482 1.00 0.00 N ATOM 783 CA THR A 51 0.304 13.435 -9.346 1.00 0.00 C ATOM 784 C THR A 51 -0.953 12.965 -8.614 1.00 0.00 C ATOM 785 O THR A 51 -2.052 13.036 -9.162 1.00 0.00 O ATOM 786 CB THR A 51 1.075 12.230 -9.918 1.00 0.00 C ATOM 787 OG1 THR A 51 1.948 11.683 -8.919 1.00 0.00 O ATOM 788 CG2 THR A 51 1.884 12.636 -11.141 1.00 0.00 C ATOM 0 H THR A 51 1.829 13.691 -7.941 1.00 0.00 H new ATOM 0 HA THR A 51 -0.008 14.072 -10.174 1.00 0.00 H new ATOM 0 HB THR A 51 0.350 11.473 -10.217 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.797 12.172 -8.923 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.420 11.769 -11.527 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.213 13.020 -11.910 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.599 13.410 -10.863 1.00 0.00 H new ATOM 796 N GLY A 52 -0.793 12.489 -7.382 1.00 0.00 N ATOM 797 CA GLY A 52 -1.944 12.099 -6.583 1.00 0.00 C ATOM 798 C GLY A 52 -2.272 10.621 -6.690 1.00 0.00 C ATOM 799 O GLY A 52 -3.257 10.153 -6.117 1.00 0.00 O ATOM 0 H GLY A 52 0.110 12.366 -6.923 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.755 12.348 -5.539 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.811 12.681 -6.897 1.00 0.00 H new ATOM 803 N PHE A 53 -1.453 9.886 -7.425 1.00 0.00 N ATOM 804 CA PHE A 53 -1.649 8.453 -7.582 1.00 0.00 C ATOM 805 C PHE A 53 -0.315 7.733 -7.497 1.00 0.00 C ATOM 806 O PHE A 53 0.732 8.318 -7.772 1.00 0.00 O ATOM 807 CB PHE A 53 -2.351 8.138 -8.912 1.00 0.00 C ATOM 808 CG PHE A 53 -1.606 8.598 -10.139 1.00 0.00 C ATOM 809 CD1 PHE A 53 -0.679 7.771 -10.756 1.00 0.00 C ATOM 810 CD2 PHE A 53 -1.843 9.853 -10.680 1.00 0.00 C ATOM 811 CE1 PHE A 53 0.001 8.189 -11.885 1.00 0.00 C ATOM 812 CE2 PHE A 53 -1.165 10.276 -11.807 1.00 0.00 C ATOM 813 CZ PHE A 53 -0.243 9.444 -12.412 1.00 0.00 C ATOM 0 H PHE A 53 -0.645 10.258 -7.923 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.290 8.101 -6.774 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.506 7.061 -8.980 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.337 8.603 -8.906 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.486 6.789 -10.350 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -2.566 10.507 -10.215 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.722 7.536 -12.355 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -1.356 11.258 -12.215 1.00 0.00 H new ATOM 0 HZ PHE A 53 0.286 9.773 -13.294 1.00 0.00 H new ATOM 823 N VAL A 54 -0.351 6.471 -7.103 1.00 0.00 N ATOM 824 CA VAL A 54 0.862 5.683 -6.989 1.00 0.00 C ATOM 825 C VAL A 54 0.844 4.515 -7.970 1.00 0.00 C ATOM 826 O VAL A 54 -0.096 3.719 -7.995 1.00 0.00 O ATOM 827 CB VAL A 54 1.081 5.172 -5.543 1.00 0.00 C ATOM 828 CG1 VAL A 54 -0.094 4.339 -5.056 1.00 0.00 C ATOM 829 CG2 VAL A 54 2.378 4.381 -5.441 1.00 0.00 C ATOM 0 H VAL A 54 -1.206 5.972 -6.857 1.00 0.00 H new ATOM 0 HA VAL A 54 1.698 6.337 -7.239 1.00 0.00 H new ATOM 0 HB VAL A 54 1.155 6.046 -4.896 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.098 3.999 -4.038 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.000 4.944 -5.072 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.223 3.475 -5.708 1.00 0.00 H new ATOM 0 HG21 VAL A 54 2.512 4.032 -4.417 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.336 3.525 -6.114 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.216 5.020 -5.719 1.00 0.00 H new ATOM 839 N GLU A 55 1.874 4.445 -8.801 1.00 0.00 N ATOM 840 CA GLU A 55 2.029 3.348 -9.737 1.00 0.00 C ATOM 841 C GLU A 55 2.874 2.250 -9.116 1.00 0.00 C ATOM 842 O GLU A 55 4.057 2.448 -8.828 1.00 0.00 O ATOM 843 CB GLU A 55 2.665 3.844 -11.035 1.00 0.00 C ATOM 844 CG GLU A 55 1.723 4.683 -11.884 1.00 0.00 C ATOM 845 CD GLU A 55 0.642 3.847 -12.544 1.00 0.00 C ATOM 846 OE1 GLU A 55 -0.072 3.109 -11.832 1.00 0.00 O ATOM 847 OE2 GLU A 55 0.520 3.901 -13.782 1.00 0.00 O ATOM 0 H GLU A 55 2.618 5.142 -8.844 1.00 0.00 H new ATOM 0 HA GLU A 55 1.045 2.941 -9.970 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.550 4.434 -10.796 1.00 0.00 H new ATOM 0 HB3 GLU A 55 3.001 2.986 -11.618 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.258 5.447 -11.260 1.00 0.00 H new ATOM 0 HG3 GLU A 55 2.296 5.204 -12.652 1.00 0.00 H new ATOM 854 N CYS A 56 2.257 1.103 -8.887 1.00 0.00 N ATOM 855 CA CYS A 56 2.941 -0.020 -8.272 1.00 0.00 C ATOM 856 C CYS A 56 3.985 -0.593 -9.218 1.00 0.00 C ATOM 857 O CYS A 56 3.802 -0.596 -10.437 1.00 0.00 O ATOM 858 CB CYS A 56 1.935 -1.107 -7.881 1.00 0.00 C ATOM 859 SG CYS A 56 2.646 -2.472 -6.927 1.00 0.00 S ATOM 0 H CYS A 56 1.280 0.926 -9.119 1.00 0.00 H new ATOM 0 HA CYS A 56 3.443 0.336 -7.373 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.133 -0.652 -7.299 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.482 -1.510 -8.787 1.00 0.00 H new ATOM 0 HG CYS A 56 1.992 -2.609 -5.812 1.00 0.00 H new ATOM 865 N GLY A 57 5.088 -1.058 -8.652 1.00 0.00 N ATOM 866 CA GLY A 57 6.116 -1.704 -9.438 1.00 0.00 C ATOM 867 C GLY A 57 6.212 -3.179 -9.112 1.00 0.00 C ATOM 868 O GLY A 57 7.227 -3.825 -9.376 1.00 0.00 O ATOM 0 H GLY A 57 5.290 -0.998 -7.654 1.00 0.00 H new ATOM 0 HA2 GLY A 57 5.899 -1.577 -10.499 1.00 0.00 H new ATOM 0 HA3 GLY A 57 7.076 -1.224 -9.249 1.00 0.00 H new ATOM 872 N TYR A 58 5.153 -3.706 -8.516 1.00 0.00 N ATOM 873 CA TYR A 58 5.122 -5.100 -8.102 1.00 0.00 C ATOM 874 C TYR A 58 3.862 -5.798 -8.612 1.00 0.00 C ATOM 875 O TYR A 58 3.827 -7.023 -8.722 1.00 0.00 O ATOM 876 CB TYR A 58 5.180 -5.185 -6.575 1.00 0.00 C ATOM 877 CG TYR A 58 6.180 -6.187 -6.052 1.00 0.00 C ATOM 878 CD1 TYR A 58 5.818 -7.507 -5.824 1.00 0.00 C ATOM 879 CD2 TYR A 58 7.488 -5.808 -5.787 1.00 0.00 C ATOM 880 CE1 TYR A 58 6.735 -8.422 -5.341 1.00 0.00 C ATOM 881 CE2 TYR A 58 8.409 -6.713 -5.304 1.00 0.00 C ATOM 882 CZ TYR A 58 8.031 -8.020 -5.085 1.00 0.00 C ATOM 883 OH TYR A 58 8.952 -8.925 -4.605 1.00 0.00 O ATOM 0 H TYR A 58 4.300 -3.186 -8.308 1.00 0.00 H new ATOM 0 HA TYR A 58 5.988 -5.605 -8.531 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.425 -4.201 -6.176 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.191 -5.444 -6.198 1.00 0.00 H new ATOM 0 HD1 TYR A 58 4.806 -7.824 -6.027 1.00 0.00 H new ATOM 0 HD2 TYR A 58 7.790 -4.786 -5.962 1.00 0.00 H new ATOM 0 HE1 TYR A 58 6.439 -9.446 -5.165 1.00 0.00 H new ATOM 0 HE2 TYR A 58 9.422 -6.399 -5.098 1.00 0.00 H new ATOM 0 HH TYR A 58 9.815 -8.478 -4.480 1.00 0.00 H new ATOM 893 N CYS A 59 2.823 -5.016 -8.911 1.00 0.00 N ATOM 894 CA CYS A 59 1.560 -5.573 -9.380 1.00 0.00 C ATOM 895 C CYS A 59 0.716 -4.488 -10.059 1.00 0.00 C ATOM 896 O CYS A 59 1.083 -3.312 -10.051 1.00 0.00 O ATOM 897 CB CYS A 59 0.799 -6.182 -8.196 1.00 0.00 C ATOM 898 SG CYS A 59 -0.682 -7.124 -8.639 1.00 0.00 S ATOM 0 H CYS A 59 2.834 -3.999 -8.836 1.00 0.00 H new ATOM 0 HA CYS A 59 1.763 -6.353 -10.113 1.00 0.00 H new ATOM 0 HB2 CYS A 59 1.476 -6.836 -7.647 1.00 0.00 H new ATOM 0 HB3 CYS A 59 0.511 -5.379 -7.517 1.00 0.00 H new ATOM 0 HG CYS A 59 -1.492 -7.161 -7.623 1.00 0.00 H new ATOM 904 N ASP A 60 -0.422 -4.890 -10.621 1.00 0.00 N ATOM 905 CA ASP A 60 -1.326 -3.980 -11.308 1.00 0.00 C ATOM 906 C ASP A 60 -2.300 -3.359 -10.307 1.00 0.00 C ATOM 907 O ASP A 60 -3.512 -3.304 -10.525 1.00 0.00 O ATOM 908 CB ASP A 60 -2.082 -4.729 -12.417 1.00 0.00 C ATOM 909 CG ASP A 60 -2.916 -3.813 -13.303 1.00 0.00 C ATOM 910 OD1 ASP A 60 -2.420 -2.730 -13.683 1.00 0.00 O ATOM 911 OD2 ASP A 60 -4.060 -4.192 -13.655 1.00 0.00 O ATOM 0 H ASP A 60 -0.741 -5.859 -10.611 1.00 0.00 H new ATOM 0 HA ASP A 60 -0.749 -3.178 -11.768 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -1.365 -5.267 -13.036 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -2.734 -5.475 -11.963 1.00 0.00 H new ATOM 916 N ARG A 61 -1.760 -2.930 -9.182 1.00 0.00 N ATOM 917 CA ARG A 61 -2.543 -2.253 -8.173 1.00 0.00 C ATOM 918 C ARG A 61 -2.237 -0.769 -8.163 1.00 0.00 C ATOM 919 O ARG A 61 -1.117 -0.354 -7.873 1.00 0.00 O ATOM 920 CB ARG A 61 -2.283 -2.852 -6.799 1.00 0.00 C ATOM 921 CG ARG A 61 -2.973 -4.189 -6.568 1.00 0.00 C ATOM 922 CD ARG A 61 -4.493 -4.055 -6.532 1.00 0.00 C ATOM 923 NE ARG A 61 -5.057 -3.675 -7.832 1.00 0.00 N ATOM 924 CZ ARG A 61 -6.293 -3.194 -8.001 1.00 0.00 C ATOM 925 NH1 ARG A 61 -7.115 -3.058 -6.964 1.00 0.00 N ATOM 926 NH2 ARG A 61 -6.708 -2.863 -9.217 1.00 0.00 N ATOM 0 H ARG A 61 -0.774 -3.041 -8.945 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.597 -2.388 -8.417 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -1.209 -2.981 -6.667 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -2.615 -2.147 -6.037 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.690 -4.883 -7.359 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -2.625 -4.618 -5.628 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -4.930 -5.001 -6.213 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -4.771 -3.309 -5.788 1.00 0.00 H new ATOM 0 HE ARG A 61 -4.469 -3.785 -8.659 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.804 -3.322 -6.029 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -8.056 -2.690 -7.104 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -6.085 -2.976 -10.017 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -7.650 -2.496 -9.352 1.00 0.00 H new ATOM 940 N ARG A 62 -3.239 0.017 -8.495 1.00 0.00 N ATOM 941 CA ARG A 62 -3.105 1.460 -8.519 1.00 0.00 C ATOM 942 C ARG A 62 -4.004 2.060 -7.453 1.00 0.00 C ATOM 943 O ARG A 62 -5.176 1.701 -7.349 1.00 0.00 O ATOM 944 CB ARG A 62 -3.472 2.000 -9.904 1.00 0.00 C ATOM 945 CG ARG A 62 -3.264 3.500 -10.072 1.00 0.00 C ATOM 946 CD ARG A 62 -3.521 3.932 -11.509 1.00 0.00 C ATOM 947 NE ARG A 62 -2.661 3.210 -12.446 1.00 0.00 N ATOM 948 CZ ARG A 62 -3.072 2.701 -13.607 1.00 0.00 C ATOM 949 NH1 ARG A 62 -4.298 2.947 -14.055 1.00 0.00 N ATOM 950 NH2 ARG A 62 -2.239 1.971 -14.333 1.00 0.00 N ATOM 0 H ARG A 62 -4.165 -0.323 -8.755 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.071 1.737 -8.311 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -2.877 1.477 -10.653 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.517 1.766 -10.106 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.933 4.040 -9.402 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.245 3.763 -9.787 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -4.566 3.755 -11.762 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.347 5.004 -11.605 1.00 0.00 H new ATOM 0 HE ARG A 62 -1.680 3.088 -12.194 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.933 3.530 -13.509 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -4.604 2.553 -14.945 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -1.289 1.801 -14.003 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.547 1.579 -15.223 1.00 0.00 H new ATOM 964 N TYR A 63 -3.444 2.943 -6.646 1.00 0.00 N ATOM 965 CA TYR A 63 -4.191 3.565 -5.567 1.00 0.00 C ATOM 966 C TYR A 63 -4.308 5.057 -5.818 1.00 0.00 C ATOM 967 O TYR A 63 -3.358 5.693 -6.286 1.00 0.00 O ATOM 968 CB TYR A 63 -3.500 3.305 -4.225 1.00 0.00 C ATOM 969 CG TYR A 63 -3.385 1.837 -3.874 1.00 0.00 C ATOM 970 CD1 TYR A 63 -4.461 1.151 -3.333 1.00 0.00 C ATOM 971 CD2 TYR A 63 -2.202 1.136 -4.089 1.00 0.00 C ATOM 972 CE1 TYR A 63 -4.363 -0.189 -3.011 1.00 0.00 C ATOM 973 CE2 TYR A 63 -2.099 -0.207 -3.772 1.00 0.00 C ATOM 974 CZ TYR A 63 -3.185 -0.864 -3.234 1.00 0.00 C ATOM 975 OH TYR A 63 -3.093 -2.200 -2.919 1.00 0.00 O ATOM 0 H TYR A 63 -2.473 3.246 -6.717 1.00 0.00 H new ATOM 0 HA TYR A 63 -5.191 3.132 -5.531 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -2.502 3.743 -4.249 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -4.053 3.816 -3.437 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -5.391 1.672 -3.160 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.350 1.649 -4.510 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -5.210 -0.706 -2.585 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.174 -0.737 -3.945 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.196 -2.527 -3.139 1.00 0.00 H new ATOM 985 N ILE A 64 -5.471 5.608 -5.516 1.00 0.00 N ATOM 986 CA ILE A 64 -5.740 7.011 -5.774 1.00 0.00 C ATOM 987 C ILE A 64 -5.976 7.745 -4.465 1.00 0.00 C ATOM 988 O ILE A 64 -6.791 7.317 -3.646 1.00 0.00 O ATOM 989 CB ILE A 64 -6.981 7.187 -6.680 1.00 0.00 C ATOM 990 CG1 ILE A 64 -6.837 6.372 -7.972 1.00 0.00 C ATOM 991 CG2 ILE A 64 -7.208 8.656 -7.006 1.00 0.00 C ATOM 992 CD1 ILE A 64 -5.667 6.787 -8.837 1.00 0.00 C ATOM 0 H ILE A 64 -6.247 5.102 -5.090 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.871 7.427 -6.284 1.00 0.00 H new ATOM 0 HB ILE A 64 -7.848 6.815 -6.134 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -6.729 5.318 -7.714 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -7.755 6.465 -8.552 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -8.086 8.756 -7.644 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.365 9.213 -6.083 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -6.335 9.053 -7.525 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -5.635 6.163 -9.730 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -5.782 7.831 -9.128 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -4.740 6.666 -8.277 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.256 8.835 -4.257 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.459 9.648 -3.072 1.00 0.00 C ATOM 1006 C HIS A 65 -6.821 10.328 -3.159 1.00 0.00 C ATOM 1007 O HIS A 65 -7.261 10.689 -4.248 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.346 10.693 -2.933 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.394 11.457 -1.642 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -5.072 12.648 -1.538 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -3.837 11.158 -0.443 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -4.911 13.045 -0.289 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -4.170 12.178 0.414 1.00 0.00 N ATOM 0 H HIS A 65 -4.531 9.175 -4.889 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.428 9.009 -2.190 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.380 10.195 -3.015 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.414 11.396 -3.764 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.245 10.286 -0.207 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.326 13.956 0.116 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -3.905 12.260 1.395 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.478 10.498 -2.016 1.00 0.00 N ATOM 1022 CA GLU A 66 -8.817 11.070 -1.961 1.00 0.00 C ATOM 1023 C GLU A 66 -8.903 12.417 -2.685 1.00 0.00 C ATOM 1024 O GLU A 66 -9.934 12.742 -3.277 1.00 0.00 O ATOM 1025 CB GLU A 66 -9.255 11.217 -0.502 1.00 0.00 C ATOM 1026 CG GLU A 66 -8.236 11.929 0.370 1.00 0.00 C ATOM 1027 CD GLU A 66 -8.799 12.332 1.716 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -9.384 13.429 1.808 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -8.661 11.558 2.686 1.00 0.00 O ATOM 0 H GLU A 66 -7.098 10.244 -1.104 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.491 10.388 -2.479 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -10.196 11.765 -0.468 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -9.447 10.227 -0.088 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.375 11.278 0.521 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.877 12.817 -0.150 1.00 0.00 H new ATOM 1036 N SER A 67 -7.816 13.181 -2.658 1.00 0.00 N ATOM 1037 CA SER A 67 -7.797 14.498 -3.275 1.00 0.00 C ATOM 1038 C SER A 67 -7.817 14.392 -4.798 1.00 0.00 C ATOM 1039 O SER A 67 -8.400 15.237 -5.485 1.00 0.00 O ATOM 1040 CB SER A 67 -6.566 15.281 -2.805 1.00 0.00 C ATOM 1041 OG SER A 67 -6.576 16.611 -3.294 1.00 0.00 O ATOM 0 H SER A 67 -6.938 12.909 -2.215 1.00 0.00 H new ATOM 0 HA SER A 67 -8.695 15.034 -2.967 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.536 15.294 -1.715 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.661 14.775 -3.143 1.00 0.00 H new ATOM 0 HG SER A 67 -5.779 17.083 -2.975 1.00 0.00 H new ATOM 1047 N PHE A 68 -7.202 13.343 -5.320 1.00 0.00 N ATOM 1048 CA PHE A 68 -7.154 13.133 -6.757 1.00 0.00 C ATOM 1049 C PHE A 68 -8.372 12.331 -7.202 1.00 0.00 C ATOM 1050 O PHE A 68 -8.733 12.313 -8.378 1.00 0.00 O ATOM 1051 CB PHE A 68 -5.861 12.407 -7.141 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.624 12.329 -8.622 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -5.325 13.470 -9.349 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -5.710 11.118 -9.288 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -5.106 13.403 -10.712 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -5.493 11.044 -10.651 1.00 0.00 C ATOM 1057 CZ PHE A 68 -5.193 12.188 -11.365 1.00 0.00 C ATOM 0 H PHE A 68 -6.730 12.625 -4.771 1.00 0.00 H new ATOM 0 HA PHE A 68 -7.168 14.099 -7.261 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.018 12.916 -6.674 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -5.889 11.396 -6.734 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -5.262 14.423 -8.845 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -5.949 10.221 -8.736 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -4.867 14.299 -11.266 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -5.558 10.092 -11.158 1.00 0.00 H new ATOM 0 HZ PHE A 68 -5.027 12.133 -12.431 1.00 0.00 H new ATOM 1067 N ALA A 69 -9.015 11.692 -6.238 1.00 0.00 N ATOM 1068 CA ALA A 69 -10.181 10.867 -6.515 1.00 0.00 C ATOM 1069 C ALA A 69 -11.391 11.735 -6.821 1.00 0.00 C ATOM 1070 O ALA A 69 -12.086 11.527 -7.812 1.00 0.00 O ATOM 1071 CB ALA A 69 -10.470 9.943 -5.344 1.00 0.00 C ATOM 0 H ALA A 69 -8.749 11.729 -5.254 1.00 0.00 H new ATOM 0 HA ALA A 69 -9.968 10.256 -7.392 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -11.345 9.334 -5.569 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -9.611 9.295 -5.172 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -10.661 10.537 -4.450 1.00 0.00 H new