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 -120:sc= 2.25 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 2.67 K(o=9.4,f=-9!) USER MOD Set 1.3: A 56 CYS SG : rot -161:sc= 1.36 USER MOD Set 1.4: A 59 CYS SG : rot -118:sc= 1.83 USER MOD Set 1.5: A 63 TYR OH : rot 21:sc= 1.34 USER MOD Single : A 25 SER OG : rot 94:sc= 1.29 USER MOD Single : A 26 THR OG1 : rot 117:sc= 0.675 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 X(o=0,f=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0.0107 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 HIS : no HD1:sc= 0.832 K(o=0.83,f=-6.6!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -8.076 1.378 -5.961 1.00 0.00 N ATOM 352 CA VAL A 22 -8.366 1.575 -4.550 1.00 0.00 C ATOM 353 C VAL A 22 -8.094 3.025 -4.153 1.00 0.00 C ATOM 354 O VAL A 22 -7.137 3.642 -4.632 1.00 0.00 O ATOM 355 CB VAL A 22 -7.527 0.626 -3.664 1.00 0.00 C ATOM 356 CG1 VAL A 22 -7.899 0.770 -2.195 1.00 0.00 C ATOM 357 CG2 VAL A 22 -7.683 -0.820 -4.114 1.00 0.00 C ATOM 0 HA VAL A 22 -9.420 1.346 -4.393 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.481 0.910 -3.777 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.292 0.090 -1.598 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.719 1.796 -1.873 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.953 0.528 -2.061 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.083 -1.467 -3.474 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.731 -1.112 -4.044 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.347 -0.918 -5.146 1.00 0.00 H new ATOM 367 N VAL A 23 -8.944 3.566 -3.293 1.00 0.00 N ATOM 368 CA VAL A 23 -8.790 4.933 -2.819 1.00 0.00 C ATOM 369 C VAL A 23 -7.924 4.965 -1.562 1.00 0.00 C ATOM 370 O VAL A 23 -8.181 4.239 -0.599 1.00 0.00 O ATOM 371 CB VAL A 23 -10.156 5.591 -2.521 1.00 0.00 C ATOM 372 CG1 VAL A 23 -9.976 7.035 -2.080 1.00 0.00 C ATOM 373 CG2 VAL A 23 -11.065 5.515 -3.739 1.00 0.00 C ATOM 0 H VAL A 23 -9.751 3.076 -2.908 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.304 5.500 -3.613 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.626 5.041 -1.705 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -10.951 7.477 -1.876 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.367 7.066 -1.177 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.481 7.598 -2.871 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -12.022 5.984 -3.509 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.598 6.036 -4.575 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.228 4.471 -4.007 1.00 0.00 H new ATOM 383 N VAL A 24 -6.897 5.798 -1.585 1.00 0.00 N ATOM 384 CA VAL A 24 -5.991 5.926 -0.454 1.00 0.00 C ATOM 385 C VAL A 24 -6.169 7.274 0.225 1.00 0.00 C ATOM 386 O VAL A 24 -6.466 8.278 -0.421 1.00 0.00 O ATOM 387 CB VAL A 24 -4.519 5.734 -0.870 1.00 0.00 C ATOM 388 CG1 VAL A 24 -4.281 4.302 -1.326 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.136 6.711 -1.965 1.00 0.00 C ATOM 0 H VAL A 24 -6.669 6.398 -2.377 1.00 0.00 H new ATOM 0 HA VAL A 24 -6.243 5.134 0.251 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.889 5.933 -0.003 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -3.237 4.181 -1.617 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -4.512 3.617 -0.510 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -4.923 4.080 -2.178 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.093 6.557 -2.242 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.771 6.548 -2.836 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.268 7.731 -1.605 1.00 0.00 H new ATOM 399 N SER A 25 -6.012 7.278 1.534 1.00 0.00 N ATOM 400 CA SER A 25 -6.202 8.483 2.316 1.00 0.00 C ATOM 401 C SER A 25 -4.857 9.026 2.791 1.00 0.00 C ATOM 402 O SER A 25 -4.775 10.128 3.326 1.00 0.00 O ATOM 403 CB SER A 25 -7.115 8.187 3.510 1.00 0.00 C ATOM 404 OG SER A 25 -7.613 9.380 4.086 1.00 0.00 O ATOM 0 H SER A 25 -5.752 6.457 2.080 1.00 0.00 H new ATOM 0 HA SER A 25 -6.674 9.241 1.691 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.947 7.562 3.187 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.563 7.621 4.261 1.00 0.00 H new ATOM 0 HG SER A 25 -8.485 9.594 3.693 1.00 0.00 H new ATOM 410 N THR A 26 -3.800 8.251 2.584 1.00 0.00 N ATOM 411 CA THR A 26 -2.471 8.652 3.028 1.00 0.00 C ATOM 412 C THR A 26 -1.506 8.760 1.851 1.00 0.00 C ATOM 413 O THR A 26 -1.690 8.102 0.829 1.00 0.00 O ATOM 414 CB THR A 26 -1.911 7.667 4.074 1.00 0.00 C ATOM 415 OG1 THR A 26 -2.059 6.320 3.608 1.00 0.00 O ATOM 416 CG2 THR A 26 -2.621 7.831 5.411 1.00 0.00 C ATOM 0 H THR A 26 -3.836 7.346 2.114 1.00 0.00 H new ATOM 0 HA THR A 26 -2.569 9.634 3.491 1.00 0.00 H new ATOM 0 HB THR A 26 -0.853 7.887 4.216 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.174 5.912 3.501 1.00 0.00 H new ATOM 0 HG21 THR A 26 -2.208 7.125 6.131 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.478 8.848 5.776 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.686 7.638 5.283 1.00 0.00 H new ATOM 424 N TRP A 27 -0.481 9.597 1.996 1.00 0.00 N ATOM 425 CA TRP A 27 0.501 9.806 0.937 1.00 0.00 C ATOM 426 C TRP A 27 1.521 8.672 0.896 1.00 0.00 C ATOM 427 O TRP A 27 2.321 8.566 -0.034 1.00 0.00 O ATOM 428 CB TRP A 27 1.203 11.151 1.128 1.00 0.00 C ATOM 429 CG TRP A 27 0.307 12.323 0.881 1.00 0.00 C ATOM 430 CD1 TRP A 27 -0.166 13.202 1.809 1.00 0.00 C ATOM 431 CD2 TRP A 27 -0.236 12.738 -0.377 1.00 0.00 C ATOM 432 NE1 TRP A 27 -0.965 14.144 1.204 1.00 0.00 N ATOM 433 CE2 TRP A 27 -1.023 13.878 -0.140 1.00 0.00 C ATOM 434 CE3 TRP A 27 -0.126 12.255 -1.682 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -1.701 14.543 -1.162 1.00 0.00 C ATOM 436 CZ3 TRP A 27 -0.796 12.914 -2.695 1.00 0.00 C ATOM 437 CH2 TRP A 27 -1.575 14.046 -2.431 1.00 0.00 C ATOM 0 H TRP A 27 -0.309 10.143 2.840 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.026 9.814 -0.017 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.594 11.208 2.144 1.00 0.00 H new ATOM 0 HB3 TRP A 27 2.058 11.207 0.454 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.054 13.164 2.866 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -1.437 14.914 1.677 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.472 11.382 -1.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.302 15.417 -0.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.717 12.549 -3.708 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -2.087 14.537 -3.245 1.00 0.00 H new ATOM 448 N LYS A 28 1.493 7.833 1.913 1.00 0.00 N ATOM 449 CA LYS A 28 2.293 6.621 1.927 1.00 0.00 C ATOM 450 C LYS A 28 1.426 5.466 2.403 1.00 0.00 C ATOM 451 O LYS A 28 0.725 5.580 3.409 1.00 0.00 O ATOM 452 CB LYS A 28 3.548 6.794 2.797 1.00 0.00 C ATOM 453 CG LYS A 28 3.278 7.316 4.200 1.00 0.00 C ATOM 454 CD LYS A 28 4.570 7.739 4.886 1.00 0.00 C ATOM 455 CE LYS A 28 4.328 8.206 6.310 1.00 0.00 C ATOM 456 NZ LYS A 28 5.553 8.783 6.920 1.00 0.00 N ATOM 0 H LYS A 28 0.921 7.969 2.747 1.00 0.00 H new ATOM 0 HA LYS A 28 2.646 6.404 0.919 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.057 5.833 2.873 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.231 7.478 2.294 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.595 8.164 4.151 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.785 6.543 4.790 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.269 6.902 4.892 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.038 8.541 4.315 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.533 8.952 6.317 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.983 7.367 6.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.345 9.090 7.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.304 8.064 6.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.868 9.600 6.359 1.00 0.00 H new ATOM 470 N VAL A 29 1.439 4.374 1.658 1.00 0.00 N ATOM 471 CA VAL A 29 0.491 3.302 1.874 1.00 0.00 C ATOM 472 C VAL A 29 1.168 1.945 1.863 1.00 0.00 C ATOM 473 O VAL A 29 2.375 1.834 1.652 1.00 0.00 O ATOM 474 CB VAL A 29 -0.607 3.313 0.794 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.526 4.514 0.957 1.00 0.00 C ATOM 476 CG2 VAL A 29 0.005 3.306 -0.600 1.00 0.00 C ATOM 0 H VAL A 29 2.098 4.209 0.897 1.00 0.00 H new ATOM 0 HA VAL A 29 0.047 3.470 2.855 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.201 2.408 0.919 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.291 4.495 0.181 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.002 4.477 1.937 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.944 5.432 0.871 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.789 3.314 -1.346 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.631 4.189 -0.727 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.612 2.410 -0.726 1.00 0.00 H new ATOM 486 N ALA A 30 0.372 0.917 2.081 1.00 0.00 N ATOM 487 CA ALA A 30 0.862 -0.443 2.043 1.00 0.00 C ATOM 488 C ALA A 30 0.046 -1.267 1.062 1.00 0.00 C ATOM 489 O ALA A 30 -1.166 -1.413 1.219 1.00 0.00 O ATOM 490 CB ALA A 30 0.811 -1.058 3.429 1.00 0.00 C ATOM 0 H ALA A 30 -0.623 1.001 2.287 1.00 0.00 H new ATOM 0 HA ALA A 30 1.899 -0.435 1.708 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.183 -2.082 3.387 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.432 -0.475 4.109 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.218 -1.060 3.789 1.00 0.00 H new ATOM 496 N CYS A 31 0.705 -1.787 0.039 1.00 0.00 N ATOM 497 CA CYS A 31 0.034 -2.626 -0.936 1.00 0.00 C ATOM 498 C CYS A 31 -0.030 -4.046 -0.413 1.00 0.00 C ATOM 499 O CYS A 31 0.965 -4.587 0.070 1.00 0.00 O ATOM 500 CB CYS A 31 0.744 -2.583 -2.285 1.00 0.00 C ATOM 501 SG CYS A 31 -0.090 -3.509 -3.594 1.00 0.00 S ATOM 0 H CYS A 31 1.699 -1.643 -0.136 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.977 -2.248 -1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.843 -1.543 -2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.753 -2.977 -2.164 1.00 0.00 H new ATOM 0 HG CYS A 31 0.704 -4.434 -4.045 1.00 0.00 H new ATOM 507 N ASP A 32 -1.197 -4.644 -0.518 1.00 0.00 N ATOM 508 CA ASP A 32 -1.453 -5.925 0.131 1.00 0.00 C ATOM 509 C ASP A 32 -1.738 -7.017 -0.898 1.00 0.00 C ATOM 510 O ASP A 32 -2.029 -8.162 -0.548 1.00 0.00 O ATOM 511 CB ASP A 32 -2.629 -5.769 1.105 1.00 0.00 C ATOM 512 CG ASP A 32 -2.771 -6.926 2.076 1.00 0.00 C ATOM 513 OD1 ASP A 32 -1.889 -7.090 2.944 1.00 0.00 O ATOM 514 OD2 ASP A 32 -3.789 -7.644 2.008 1.00 0.00 O ATOM 0 H ASP A 32 -1.987 -4.270 -1.044 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.564 -6.228 0.685 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -2.502 -4.845 1.670 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -3.552 -5.669 0.534 1.00 0.00 H new ATOM 519 N GLY A 33 -1.642 -6.657 -2.169 1.00 0.00 N ATOM 520 CA GLY A 33 -1.860 -7.622 -3.228 1.00 0.00 C ATOM 521 C GLY A 33 -2.542 -7.011 -4.434 1.00 0.00 C ATOM 522 O GLY A 33 -3.219 -5.988 -4.316 1.00 0.00 O ATOM 0 H GLY A 33 -1.417 -5.714 -2.487 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.903 -8.047 -3.531 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.467 -8.444 -2.848 1.00 0.00 H new ATOM 591 N HIS A 40 0.538 -10.643 -3.331 1.00 0.00 N ATOM 592 CA HIS A 40 1.846 -10.619 -2.685 1.00 0.00 C ATOM 593 C HIS A 40 1.697 -10.215 -1.220 1.00 0.00 C ATOM 594 O HIS A 40 0.645 -9.703 -0.826 1.00 0.00 O ATOM 595 CB HIS A 40 2.790 -9.644 -3.417 1.00 0.00 C ATOM 596 CG HIS A 40 2.313 -8.221 -3.432 1.00 0.00 C ATOM 597 ND1 HIS A 40 2.416 -7.369 -2.358 1.00 0.00 N ATOM 598 CD2 HIS A 40 1.720 -7.504 -4.421 1.00 0.00 C ATOM 599 CE1 HIS A 40 1.898 -6.193 -2.707 1.00 0.00 C ATOM 600 NE2 HIS A 40 1.459 -6.216 -3.954 1.00 0.00 N ATOM 0 HA HIS A 40 2.279 -11.618 -2.733 1.00 0.00 H new ATOM 0 HB2 HIS A 40 3.771 -9.682 -2.944 1.00 0.00 H new ATOM 0 HB3 HIS A 40 2.919 -9.983 -4.445 1.00 0.00 H new ATOM 0 HD1 HIS A 40 2.820 -7.598 -1.450 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.488 -7.872 -5.410 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.844 -5.333 -2.056 1.00 0.00 H new ATOM 608 N PRO A 41 2.727 -10.460 -0.389 1.00 0.00 N ATOM 609 CA PRO A 41 2.752 -9.980 0.998 1.00 0.00 C ATOM 610 C PRO A 41 2.761 -8.453 1.055 1.00 0.00 C ATOM 611 O PRO A 41 3.251 -7.800 0.139 1.00 0.00 O ATOM 612 CB PRO A 41 4.063 -10.546 1.561 1.00 0.00 C ATOM 613 CG PRO A 41 4.441 -11.649 0.632 1.00 0.00 C ATOM 614 CD PRO A 41 3.930 -11.240 -0.718 1.00 0.00 C ATOM 0 HA PRO A 41 1.874 -10.296 1.561 1.00 0.00 H new ATOM 0 HB2 PRO A 41 4.838 -9.781 1.600 1.00 0.00 H new ATOM 0 HB3 PRO A 41 3.928 -10.916 2.578 1.00 0.00 H new ATOM 0 HG2 PRO A 41 5.521 -11.792 0.614 1.00 0.00 H new ATOM 0 HG3 PRO A 41 3.999 -12.594 0.947 1.00 0.00 H new ATOM 0 HD2 PRO A 41 4.662 -10.644 -1.264 1.00 0.00 H new ATOM 0 HD3 PRO A 41 3.694 -12.104 -1.340 1.00 0.00 H new ATOM 622 N ARG A 42 2.218 -7.896 2.128 1.00 0.00 N ATOM 623 CA ARG A 42 2.063 -6.450 2.258 1.00 0.00 C ATOM 624 C ARG A 42 3.410 -5.723 2.183 1.00 0.00 C ATOM 625 O ARG A 42 4.338 -6.026 2.936 1.00 0.00 O ATOM 626 CB ARG A 42 1.350 -6.120 3.572 1.00 0.00 C ATOM 627 CG ARG A 42 1.014 -4.646 3.735 1.00 0.00 C ATOM 628 CD ARG A 42 0.055 -4.421 4.894 1.00 0.00 C ATOM 629 NE ARG A 42 -1.189 -5.161 4.710 1.00 0.00 N ATOM 630 CZ ARG A 42 -2.348 -4.851 5.289 1.00 0.00 C ATOM 631 NH1 ARG A 42 -2.454 -3.779 6.072 1.00 0.00 N ATOM 632 NH2 ARG A 42 -3.405 -5.624 5.073 1.00 0.00 N ATOM 0 H ARG A 42 1.874 -8.427 2.928 1.00 0.00 H new ATOM 0 HA ARG A 42 1.459 -6.101 1.421 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.430 -6.701 3.631 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.979 -6.434 4.405 1.00 0.00 H new ATOM 0 HG2 ARG A 42 1.930 -4.079 3.903 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.569 -4.268 2.814 1.00 0.00 H new ATOM 0 HD2 ARG A 42 0.529 -4.730 5.825 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -0.163 -3.357 4.986 1.00 0.00 H new ATOM 0 HE ARG A 42 -1.170 -5.974 4.094 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -1.642 -3.184 6.235 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -3.347 -3.553 6.509 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.323 -6.443 4.470 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.299 -5.399 5.510 1.00 0.00 H new ATOM 646 N VAL A 43 3.500 -4.769 1.260 1.00 0.00 N ATOM 647 CA VAL A 43 4.706 -3.967 1.071 1.00 0.00 C ATOM 648 C VAL A 43 4.375 -2.491 1.282 1.00 0.00 C ATOM 649 O VAL A 43 3.221 -2.089 1.141 1.00 0.00 O ATOM 650 CB VAL A 43 5.297 -4.144 -0.347 1.00 0.00 C ATOM 651 CG1 VAL A 43 6.711 -3.587 -0.425 1.00 0.00 C ATOM 652 CG2 VAL A 43 5.273 -5.602 -0.775 1.00 0.00 C ATOM 0 H VAL A 43 2.740 -4.530 0.623 1.00 0.00 H new ATOM 0 HA VAL A 43 5.445 -4.306 1.797 1.00 0.00 H new ATOM 0 HB VAL A 43 4.670 -3.579 -1.036 1.00 0.00 H new ATOM 0 HG11 VAL A 43 7.101 -3.725 -1.433 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.697 -2.524 -0.184 1.00 0.00 H new ATOM 0 HG13 VAL A 43 7.349 -4.112 0.286 1.00 0.00 H new ATOM 0 HG21 VAL A 43 5.695 -5.694 -1.776 1.00 0.00 H new ATOM 0 HG22 VAL A 43 5.862 -6.196 -0.077 1.00 0.00 H new ATOM 0 HG23 VAL A 43 4.244 -5.963 -0.780 1.00 0.00 H new ATOM 662 N TRP A 44 5.381 -1.689 1.592 1.00 0.00 N ATOM 663 CA TRP A 44 5.192 -0.275 1.871 1.00 0.00 C ATOM 664 C TRP A 44 5.557 0.565 0.651 1.00 0.00 C ATOM 665 O TRP A 44 6.641 0.412 0.089 1.00 0.00 O ATOM 666 CB TRP A 44 6.056 0.129 3.061 1.00 0.00 C ATOM 667 CG TRP A 44 5.722 -0.622 4.314 1.00 0.00 C ATOM 668 CD1 TRP A 44 6.403 -1.680 4.844 1.00 0.00 C ATOM 669 CD2 TRP A 44 4.615 -0.377 5.191 1.00 0.00 C ATOM 670 NE1 TRP A 44 5.790 -2.106 5.996 1.00 0.00 N ATOM 671 CE2 TRP A 44 4.689 -1.323 6.231 1.00 0.00 C ATOM 672 CE3 TRP A 44 3.570 0.550 5.199 1.00 0.00 C ATOM 673 CZ2 TRP A 44 3.756 -1.367 7.265 1.00 0.00 C ATOM 674 CZ3 TRP A 44 2.646 0.505 6.224 1.00 0.00 C ATOM 675 CH2 TRP A 44 2.744 -0.449 7.246 1.00 0.00 C ATOM 0 H TRP A 44 6.350 -2.000 1.657 1.00 0.00 H new ATOM 0 HA TRP A 44 4.143 -0.099 2.108 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.104 -0.037 2.814 1.00 0.00 H new ATOM 0 HB3 TRP A 44 5.937 1.197 3.242 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.294 -2.118 4.419 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.103 -2.880 6.582 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.486 1.290 4.416 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.830 -2.101 8.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.834 1.217 6.238 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.005 -0.459 8.034 1.00 0.00 H new ATOM 686 N LEU A 45 4.654 1.450 0.248 1.00 0.00 N ATOM 687 CA LEU A 45 4.855 2.270 -0.930 1.00 0.00 C ATOM 688 C LEU A 45 4.775 3.752 -0.584 1.00 0.00 C ATOM 689 O LEU A 45 4.272 4.127 0.479 1.00 0.00 O ATOM 690 CB LEU A 45 3.800 1.940 -1.983 1.00 0.00 C ATOM 691 CG LEU A 45 3.822 0.502 -2.507 1.00 0.00 C ATOM 692 CD1 LEU A 45 2.695 0.286 -3.499 1.00 0.00 C ATOM 693 CD2 LEU A 45 5.165 0.177 -3.149 1.00 0.00 C ATOM 0 H LEU A 45 3.769 1.616 0.728 1.00 0.00 H new ATOM 0 HA LEU A 45 5.848 2.055 -1.324 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.815 2.140 -1.561 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.929 2.618 -2.827 1.00 0.00 H new ATOM 0 HG LEU A 45 3.679 -0.171 -1.662 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.723 -0.741 -3.863 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.739 0.472 -3.010 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.812 0.972 -4.338 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.155 -0.850 -3.513 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.343 0.856 -3.983 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.959 0.292 -2.411 1.00 0.00 H new ATOM 705 N SER A 46 5.259 4.582 -1.492 1.00 0.00 N ATOM 706 CA SER A 46 5.230 6.024 -1.323 1.00 0.00 C ATOM 707 C SER A 46 4.638 6.666 -2.576 1.00 0.00 C ATOM 708 O SER A 46 5.135 6.457 -3.686 1.00 0.00 O ATOM 709 CB SER A 46 6.650 6.550 -1.054 1.00 0.00 C ATOM 710 OG SER A 46 6.642 7.912 -0.653 1.00 0.00 O ATOM 0 H SER A 46 5.683 4.275 -2.367 1.00 0.00 H new ATOM 0 HA SER A 46 4.606 6.283 -0.468 1.00 0.00 H new ATOM 0 HB2 SER A 46 7.120 5.946 -0.278 1.00 0.00 H new ATOM 0 HB3 SER A 46 7.255 6.440 -1.954 1.00 0.00 H new ATOM 0 HG SER A 46 7.561 8.210 -0.489 1.00 0.00 H new ATOM 716 N ILE A 47 3.570 7.431 -2.400 1.00 0.00 N ATOM 717 CA ILE A 47 2.856 8.015 -3.529 1.00 0.00 C ATOM 718 C ILE A 47 3.624 9.194 -4.120 1.00 0.00 C ATOM 719 O ILE A 47 3.944 10.154 -3.415 1.00 0.00 O ATOM 720 CB ILE A 47 1.440 8.484 -3.121 1.00 0.00 C ATOM 721 CG1 ILE A 47 0.623 7.302 -2.599 1.00 0.00 C ATOM 722 CG2 ILE A 47 0.731 9.146 -4.296 1.00 0.00 C ATOM 723 CD1 ILE A 47 -0.772 7.676 -2.156 1.00 0.00 C ATOM 0 H ILE A 47 3.178 7.662 -1.487 1.00 0.00 H new ATOM 0 HA ILE A 47 2.766 7.233 -4.283 1.00 0.00 H new ATOM 0 HB ILE A 47 1.537 9.222 -2.324 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.556 6.545 -3.380 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.152 6.849 -1.760 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.263 9.468 -3.986 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.306 10.011 -4.627 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.643 8.433 -5.116 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.291 6.787 -1.798 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -0.714 8.410 -1.352 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.319 8.102 -2.997 1.00 0.00 H new ATOM 735 N PRO A 48 3.935 9.121 -5.424 1.00 0.00 N ATOM 736 CA PRO A 48 4.609 10.203 -6.142 1.00 0.00 C ATOM 737 C PRO A 48 3.797 11.495 -6.119 1.00 0.00 C ATOM 738 O PRO A 48 2.689 11.558 -6.656 1.00 0.00 O ATOM 739 CB PRO A 48 4.727 9.677 -7.577 1.00 0.00 C ATOM 740 CG PRO A 48 4.569 8.201 -7.466 1.00 0.00 C ATOM 741 CD PRO A 48 3.657 7.971 -6.297 1.00 0.00 C ATOM 0 HA PRO A 48 5.570 10.451 -5.691 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.959 10.108 -8.219 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.691 9.938 -8.014 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.145 7.784 -8.380 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.533 7.716 -7.311 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.611 7.940 -6.602 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.872 7.026 -5.799 1.00 0.00 H new ATOM 749 N HIS A 49 4.367 12.527 -5.509 1.00 0.00 N ATOM 750 CA HIS A 49 3.691 13.815 -5.369 1.00 0.00 C ATOM 751 C HIS A 49 3.681 14.579 -6.689 1.00 0.00 C ATOM 752 O HIS A 49 3.142 15.679 -6.776 1.00 0.00 O ATOM 753 CB HIS A 49 4.347 14.661 -4.270 1.00 0.00 C ATOM 754 CG HIS A 49 4.106 14.147 -2.881 1.00 0.00 C ATOM 755 ND1 HIS A 49 3.290 14.788 -1.975 1.00 0.00 N ATOM 756 CD2 HIS A 49 4.585 13.054 -2.241 1.00 0.00 C ATOM 757 CE1 HIS A 49 3.277 14.114 -0.840 1.00 0.00 C ATOM 758 NE2 HIS A 49 4.057 13.056 -0.972 1.00 0.00 N ATOM 0 H HIS A 49 5.301 12.498 -5.101 1.00 0.00 H new ATOM 0 HA HIS A 49 2.658 13.615 -5.083 1.00 0.00 H new ATOM 0 HB2 HIS A 49 5.421 14.703 -4.450 1.00 0.00 H new ATOM 0 HB3 HIS A 49 3.972 15.682 -4.339 1.00 0.00 H new ATOM 0 HD2 HIS A 49 5.258 12.316 -2.652 1.00 0.00 H new ATOM 0 HE1 HIS A 49 2.722 14.382 0.047 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.237 12.357 -0.252 1.00 0.00 H new ATOM 767 N GLU A 50 4.275 13.984 -7.715 1.00 0.00 N ATOM 768 CA GLU A 50 4.274 14.569 -9.050 1.00 0.00 C ATOM 769 C GLU A 50 2.868 14.535 -9.650 1.00 0.00 C ATOM 770 O GLU A 50 2.445 15.465 -10.342 1.00 0.00 O ATOM 771 CB GLU A 50 5.249 13.818 -9.965 1.00 0.00 C ATOM 772 CG GLU A 50 4.981 12.319 -10.049 1.00 0.00 C ATOM 773 CD GLU A 50 5.791 11.631 -11.126 1.00 0.00 C ATOM 774 OE1 GLU A 50 6.955 11.270 -10.863 1.00 0.00 O ATOM 775 OE2 GLU A 50 5.265 11.438 -12.240 1.00 0.00 O ATOM 0 H GLU A 50 4.766 13.092 -7.648 1.00 0.00 H new ATOM 0 HA GLU A 50 4.596 15.607 -8.967 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.195 14.244 -10.967 1.00 0.00 H new ATOM 0 HB3 GLU A 50 6.266 13.977 -9.606 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.205 11.861 -9.086 1.00 0.00 H new ATOM 0 HG3 GLU A 50 3.920 12.156 -10.240 1.00 0.00 H new ATOM 782 N THR A 51 2.149 13.458 -9.378 1.00 0.00 N ATOM 783 CA THR A 51 0.825 13.262 -9.939 1.00 0.00 C ATOM 784 C THR A 51 -0.237 13.164 -8.849 1.00 0.00 C ATOM 785 O THR A 51 -1.314 13.745 -8.966 1.00 0.00 O ATOM 786 CB THR A 51 0.783 11.988 -10.804 1.00 0.00 C ATOM 787 OG1 THR A 51 1.341 10.885 -10.074 1.00 0.00 O ATOM 788 CG2 THR A 51 1.555 12.180 -12.102 1.00 0.00 C ATOM 0 H THR A 51 2.464 12.703 -8.768 1.00 0.00 H new ATOM 0 HA THR A 51 0.608 14.131 -10.560 1.00 0.00 H new ATOM 0 HB THR A 51 -0.258 11.780 -11.049 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.310 10.077 -10.628 1.00 0.00 H new ATOM 0 HG21 THR A 51 1.508 11.265 -12.692 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.115 13.000 -12.669 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.596 12.413 -11.875 1.00 0.00 H new ATOM 796 N GLY A 52 0.083 12.440 -7.783 1.00 0.00 N ATOM 797 CA GLY A 52 -0.887 12.198 -6.736 1.00 0.00 C ATOM 798 C GLY A 52 -1.449 10.793 -6.822 1.00 0.00 C ATOM 799 O GLY A 52 -2.376 10.432 -6.095 1.00 0.00 O ATOM 0 H GLY A 52 0.998 12.017 -7.626 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.420 12.346 -5.763 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.698 12.922 -6.814 1.00 0.00 H new ATOM 803 N PHE A 53 -0.876 10.000 -7.720 1.00 0.00 N ATOM 804 CA PHE A 53 -1.284 8.615 -7.901 1.00 0.00 C ATOM 805 C PHE A 53 -0.069 7.714 -7.743 1.00 0.00 C ATOM 806 O PHE A 53 1.041 8.111 -8.093 1.00 0.00 O ATOM 807 CB PHE A 53 -1.884 8.404 -9.295 1.00 0.00 C ATOM 808 CG PHE A 53 -2.867 9.465 -9.711 1.00 0.00 C ATOM 809 CD1 PHE A 53 -4.110 9.558 -9.106 1.00 0.00 C ATOM 810 CD2 PHE A 53 -2.548 10.367 -10.712 1.00 0.00 C ATOM 811 CE1 PHE A 53 -5.013 10.531 -9.491 1.00 0.00 C ATOM 812 CE2 PHE A 53 -3.445 11.341 -11.101 1.00 0.00 C ATOM 813 CZ PHE A 53 -4.678 11.423 -10.491 1.00 0.00 C ATOM 0 H PHE A 53 -0.121 10.298 -8.338 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.039 8.372 -7.153 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -1.075 8.368 -10.025 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.381 7.434 -9.321 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.376 8.862 -8.324 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.584 10.307 -11.195 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -5.978 10.594 -9.011 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -3.181 12.038 -11.883 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.382 12.184 -10.795 1.00 0.00 H new ATOM 823 N VAL A 54 -0.262 6.510 -7.229 1.00 0.00 N ATOM 824 CA VAL A 54 0.851 5.592 -7.067 1.00 0.00 C ATOM 825 C VAL A 54 0.697 4.389 -7.991 1.00 0.00 C ATOM 826 O VAL A 54 -0.272 3.625 -7.903 1.00 0.00 O ATOM 827 CB VAL A 54 1.036 5.142 -5.595 1.00 0.00 C ATOM 828 CG1 VAL A 54 -0.237 4.526 -5.037 1.00 0.00 C ATOM 829 CG2 VAL A 54 2.207 4.176 -5.469 1.00 0.00 C ATOM 0 H VAL A 54 -1.165 6.150 -6.921 1.00 0.00 H new ATOM 0 HA VAL A 54 1.755 6.132 -7.347 1.00 0.00 H new ATOM 0 HB VAL A 54 1.259 6.030 -5.003 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -0.071 4.222 -4.003 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.043 5.259 -5.075 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.511 3.655 -5.632 1.00 0.00 H new ATOM 0 HG21 VAL A 54 2.319 3.873 -4.428 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.021 3.296 -6.085 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.121 4.666 -5.804 1.00 0.00 H new ATOM 839 N GLU A 55 1.647 4.265 -8.906 1.00 0.00 N ATOM 840 CA GLU A 55 1.667 3.181 -9.873 1.00 0.00 C ATOM 841 C GLU A 55 2.570 2.058 -9.381 1.00 0.00 C ATOM 842 O GLU A 55 3.777 2.250 -9.218 1.00 0.00 O ATOM 843 CB GLU A 55 2.167 3.703 -11.223 1.00 0.00 C ATOM 844 CG GLU A 55 1.235 4.714 -11.868 1.00 0.00 C ATOM 845 CD GLU A 55 0.073 4.058 -12.582 1.00 0.00 C ATOM 846 OE1 GLU A 55 -0.859 3.578 -11.908 1.00 0.00 O ATOM 847 OE2 GLU A 55 0.086 4.017 -13.831 1.00 0.00 O ATOM 0 H GLU A 55 2.427 4.916 -8.998 1.00 0.00 H new ATOM 0 HA GLU A 55 0.656 2.791 -9.993 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.147 4.161 -11.086 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.301 2.861 -11.902 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.852 5.390 -11.103 1.00 0.00 H new ATOM 0 HG3 GLU A 55 1.797 5.321 -12.578 1.00 0.00 H new ATOM 854 N CYS A 56 1.988 0.899 -9.134 1.00 0.00 N ATOM 855 CA CYS A 56 2.740 -0.228 -8.605 1.00 0.00 C ATOM 856 C CYS A 56 3.515 -0.933 -9.716 1.00 0.00 C ATOM 857 O CYS A 56 3.010 -1.104 -10.827 1.00 0.00 O ATOM 858 CB CYS A 56 1.795 -1.216 -7.919 1.00 0.00 C ATOM 859 SG CYS A 56 2.632 -2.534 -7.015 1.00 0.00 S ATOM 0 H CYS A 56 0.998 0.712 -9.290 1.00 0.00 H new ATOM 0 HA CYS A 56 3.454 0.151 -7.874 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.153 -0.668 -7.229 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.146 -1.663 -8.672 1.00 0.00 H new ATOM 0 HG CYS A 56 1.804 -3.516 -6.815 1.00 0.00 H new ATOM 865 N GLY A 57 4.752 -1.313 -9.417 1.00 0.00 N ATOM 866 CA GLY A 57 5.547 -2.085 -10.354 1.00 0.00 C ATOM 867 C GLY A 57 5.569 -3.551 -9.974 1.00 0.00 C ATOM 868 O GLY A 57 6.107 -4.391 -10.698 1.00 0.00 O ATOM 0 H GLY A 57 5.221 -1.099 -8.537 1.00 0.00 H new ATOM 0 HA2 GLY A 57 5.140 -1.973 -11.359 1.00 0.00 H new ATOM 0 HA3 GLY A 57 6.565 -1.697 -10.377 1.00 0.00 H new ATOM 872 N TYR A 58 4.990 -3.853 -8.818 1.00 0.00 N ATOM 873 CA TYR A 58 4.888 -5.224 -8.341 1.00 0.00 C ATOM 874 C TYR A 58 3.652 -5.904 -8.907 1.00 0.00 C ATOM 875 O TYR A 58 3.686 -7.080 -9.264 1.00 0.00 O ATOM 876 CB TYR A 58 4.832 -5.263 -6.812 1.00 0.00 C ATOM 877 CG TYR A 58 6.156 -5.570 -6.150 1.00 0.00 C ATOM 878 CD1 TYR A 58 6.604 -6.880 -6.040 1.00 0.00 C ATOM 879 CD2 TYR A 58 6.950 -4.560 -5.627 1.00 0.00 C ATOM 880 CE1 TYR A 58 7.805 -7.174 -5.429 1.00 0.00 C ATOM 881 CE2 TYR A 58 8.156 -4.848 -5.016 1.00 0.00 C ATOM 882 CZ TYR A 58 8.576 -6.158 -4.918 1.00 0.00 C ATOM 883 OH TYR A 58 9.770 -6.454 -4.307 1.00 0.00 O ATOM 0 H TYR A 58 4.582 -3.160 -8.191 1.00 0.00 H new ATOM 0 HA TYR A 58 5.775 -5.758 -8.681 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.471 -4.301 -6.448 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.103 -6.013 -6.506 1.00 0.00 H new ATOM 0 HD1 TYR A 58 6.002 -7.682 -6.440 1.00 0.00 H new ATOM 0 HD2 TYR A 58 6.621 -3.534 -5.698 1.00 0.00 H new ATOM 0 HE1 TYR A 58 8.138 -8.199 -5.353 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.766 -4.051 -4.617 1.00 0.00 H new ATOM 0 HH TYR A 58 10.195 -5.626 -4.001 1.00 0.00 H new ATOM 893 N CYS A 59 2.562 -5.160 -8.992 1.00 0.00 N ATOM 894 CA CYS A 59 1.302 -5.732 -9.425 1.00 0.00 C ATOM 895 C CYS A 59 0.452 -4.708 -10.168 1.00 0.00 C ATOM 896 O CYS A 59 0.848 -3.552 -10.326 1.00 0.00 O ATOM 897 CB CYS A 59 0.539 -6.289 -8.220 1.00 0.00 C ATOM 898 SG CYS A 59 0.396 -5.132 -6.839 1.00 0.00 S ATOM 0 H CYS A 59 2.525 -4.166 -8.768 1.00 0.00 H new ATOM 0 HA CYS A 59 1.518 -6.545 -10.118 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.461 -6.581 -8.540 1.00 0.00 H new ATOM 0 HB3 CYS A 59 1.040 -7.193 -7.873 1.00 0.00 H new ATOM 0 HG CYS A 59 0.985 -5.630 -5.793 1.00 0.00 H new ATOM 904 N ASP A 60 -0.733 -5.143 -10.582 1.00 0.00 N ATOM 905 CA ASP A 60 -1.634 -4.353 -11.409 1.00 0.00 C ATOM 906 C ASP A 60 -2.469 -3.418 -10.538 1.00 0.00 C ATOM 907 O ASP A 60 -3.673 -3.262 -10.732 1.00 0.00 O ATOM 908 CB ASP A 60 -2.541 -5.299 -12.210 1.00 0.00 C ATOM 909 CG ASP A 60 -3.209 -4.629 -13.392 1.00 0.00 C ATOM 910 OD1 ASP A 60 -2.485 -4.069 -14.242 1.00 0.00 O ATOM 911 OD2 ASP A 60 -4.450 -4.702 -13.506 1.00 0.00 O ATOM 0 H ASP A 60 -1.098 -6.066 -10.349 1.00 0.00 H new ATOM 0 HA ASP A 60 -1.053 -3.742 -12.100 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -1.950 -6.143 -12.566 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -3.308 -5.703 -11.549 1.00 0.00 H new ATOM 916 N ARG A 61 -1.815 -2.811 -9.563 1.00 0.00 N ATOM 917 CA ARG A 61 -2.482 -1.925 -8.631 1.00 0.00 C ATOM 918 C ARG A 61 -2.262 -0.457 -8.971 1.00 0.00 C ATOM 919 O ARG A 61 -1.135 -0.009 -9.200 1.00 0.00 O ATOM 920 CB ARG A 61 -2.002 -2.199 -7.210 1.00 0.00 C ATOM 921 CG ARG A 61 -2.656 -3.416 -6.579 1.00 0.00 C ATOM 922 CD ARG A 61 -4.159 -3.229 -6.439 1.00 0.00 C ATOM 923 NE ARG A 61 -4.802 -4.405 -5.864 1.00 0.00 N ATOM 924 CZ ARG A 61 -6.020 -4.828 -6.201 1.00 0.00 C ATOM 925 NH1 ARG A 61 -6.754 -4.141 -7.069 1.00 0.00 N ATOM 926 NH2 ARG A 61 -6.506 -5.942 -5.673 1.00 0.00 N ATOM 0 H ARG A 61 -0.814 -2.918 -9.397 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.551 -2.126 -8.707 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -0.921 -2.340 -7.220 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -2.204 -1.325 -6.591 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.453 -4.297 -7.188 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -2.218 -3.599 -5.598 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -4.360 -2.362 -5.810 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -4.592 -3.021 -7.418 1.00 0.00 H new ATOM 0 HE ARG A 61 -4.288 -4.936 -5.161 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -6.386 -3.284 -7.482 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.685 -4.470 -7.323 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -5.948 -6.477 -5.008 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -7.438 -6.265 -5.932 1.00 0.00 H new ATOM 940 N ARG A 62 -3.360 0.277 -9.007 1.00 0.00 N ATOM 941 CA ARG A 62 -3.332 1.722 -9.157 1.00 0.00 C ATOM 942 C ARG A 62 -4.172 2.347 -8.053 1.00 0.00 C ATOM 943 O ARG A 62 -5.363 2.050 -7.924 1.00 0.00 O ATOM 944 CB ARG A 62 -3.857 2.130 -10.538 1.00 0.00 C ATOM 945 CG ARG A 62 -4.083 3.627 -10.703 1.00 0.00 C ATOM 946 CD ARG A 62 -4.447 3.986 -12.138 1.00 0.00 C ATOM 947 NE ARG A 62 -3.296 3.875 -13.034 1.00 0.00 N ATOM 948 CZ ARG A 62 -3.370 3.901 -14.364 1.00 0.00 C ATOM 949 NH1 ARG A 62 -4.550 3.980 -14.974 1.00 0.00 N ATOM 950 NH2 ARG A 62 -2.257 3.853 -15.086 1.00 0.00 N ATOM 0 H ARG A 62 -4.299 -0.113 -8.933 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.305 2.079 -9.076 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.150 1.795 -11.297 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.796 1.609 -10.726 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -4.880 3.951 -10.033 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -3.182 4.166 -10.410 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -5.244 3.329 -12.486 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.836 5.004 -12.171 1.00 0.00 H new ATOM 0 HE ARG A 62 -2.373 3.771 -12.612 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -5.407 4.021 -14.423 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -4.597 3.999 -15.993 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -1.350 3.796 -14.622 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.309 3.873 -16.105 1.00 0.00 H new ATOM 964 N TYR A 63 -3.551 3.185 -7.236 1.00 0.00 N ATOM 965 CA TYR A 63 -4.239 3.780 -6.098 1.00 0.00 C ATOM 966 C TYR A 63 -4.455 5.266 -6.312 1.00 0.00 C ATOM 967 O TYR A 63 -3.545 5.986 -6.731 1.00 0.00 O ATOM 968 CB TYR A 63 -3.465 3.544 -4.801 1.00 0.00 C ATOM 969 CG TYR A 63 -3.284 2.083 -4.451 1.00 0.00 C ATOM 970 CD1 TYR A 63 -2.184 1.369 -4.909 1.00 0.00 C ATOM 971 CD2 TYR A 63 -4.214 1.418 -3.663 1.00 0.00 C ATOM 972 CE1 TYR A 63 -2.015 0.036 -4.593 1.00 0.00 C ATOM 973 CE2 TYR A 63 -4.052 0.084 -3.341 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.950 -0.603 -3.807 1.00 0.00 C ATOM 975 OH TYR A 63 -2.788 -1.935 -3.496 1.00 0.00 O ATOM 0 H TYR A 63 -2.576 3.468 -7.338 1.00 0.00 H new ATOM 0 HA TYR A 63 -5.211 3.295 -6.012 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -2.484 4.011 -4.885 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -3.986 4.041 -3.983 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.448 1.866 -5.523 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -5.078 1.952 -3.296 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.154 -0.504 -4.960 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -4.785 -0.419 -2.727 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.847 -2.185 -3.608 1.00 0.00 H new ATOM 985 N ILE A 64 -5.667 5.714 -6.024 1.00 0.00 N ATOM 986 CA ILE A 64 -6.025 7.112 -6.183 1.00 0.00 C ATOM 987 C ILE A 64 -6.207 7.749 -4.816 1.00 0.00 C ATOM 988 O ILE A 64 -6.979 7.247 -3.995 1.00 0.00 O ATOM 989 CB ILE A 64 -7.339 7.275 -6.988 1.00 0.00 C ATOM 990 CG1 ILE A 64 -7.288 6.465 -8.294 1.00 0.00 C ATOM 991 CG2 ILE A 64 -7.611 8.746 -7.280 1.00 0.00 C ATOM 992 CD1 ILE A 64 -6.177 6.870 -9.242 1.00 0.00 C ATOM 0 H ILE A 64 -6.423 5.124 -5.677 1.00 0.00 H new ATOM 0 HA ILE A 64 -5.219 7.602 -6.730 1.00 0.00 H new ATOM 0 HB ILE A 64 -8.157 6.887 -6.381 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -7.172 5.410 -8.048 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -8.243 6.569 -8.809 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -8.538 8.839 -7.846 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.702 9.292 -6.341 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -6.787 9.160 -7.862 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -6.216 6.247 -10.136 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -6.301 7.916 -9.523 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -5.213 6.739 -8.750 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.490 8.833 -4.557 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.639 9.537 -3.292 1.00 0.00 C ATOM 1006 C HIS A 65 -6.969 10.278 -3.271 1.00 0.00 C ATOM 1007 O HIS A 65 -7.363 10.876 -4.275 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.482 10.511 -3.066 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.435 11.068 -1.675 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -5.193 12.154 -1.311 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -3.712 10.655 -0.606 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -4.918 12.378 -0.041 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -4.029 11.496 0.431 1.00 0.00 N ATOM 0 H HIS A 65 -4.808 9.240 -5.197 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.622 8.806 -2.484 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.542 10.002 -3.277 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.566 11.334 -3.776 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.021 9.826 -0.576 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.355 13.173 0.545 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -3.658 11.456 1.380 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.655 10.228 -2.131 1.00 0.00 N ATOM 1022 CA GLU A 66 -8.972 10.837 -1.983 1.00 0.00 C ATOM 1023 C GLU A 66 -8.973 12.316 -2.380 1.00 0.00 C ATOM 1024 O GLU A 66 -9.980 12.833 -2.870 1.00 0.00 O ATOM 1025 CB GLU A 66 -9.460 10.688 -0.541 1.00 0.00 C ATOM 1026 CG GLU A 66 -8.488 11.228 0.497 1.00 0.00 C ATOM 1027 CD GLU A 66 -9.114 11.359 1.868 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -9.480 10.325 2.465 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -9.234 12.501 2.361 1.00 0.00 O ATOM 0 H GLU A 66 -7.314 9.766 -1.288 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.649 10.314 -2.658 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -10.414 11.205 -0.435 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -9.645 9.633 -0.337 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.623 10.567 0.558 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.122 12.203 0.174 1.00 0.00 H new ATOM 1036 N SER A 67 -7.844 12.989 -2.189 1.00 0.00 N ATOM 1037 CA SER A 67 -7.746 14.410 -2.484 1.00 0.00 C ATOM 1038 C SER A 67 -7.800 14.656 -3.990 1.00 0.00 C ATOM 1039 O SER A 67 -8.216 15.722 -4.441 1.00 0.00 O ATOM 1040 CB SER A 67 -6.452 14.984 -1.897 1.00 0.00 C ATOM 1041 OG SER A 67 -6.449 16.399 -1.915 1.00 0.00 O ATOM 0 H SER A 67 -6.985 12.572 -1.831 1.00 0.00 H new ATOM 0 HA SER A 67 -8.596 14.916 -2.025 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.331 14.633 -0.872 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.599 14.611 -2.464 1.00 0.00 H new ATOM 0 HG SER A 67 -5.610 16.729 -1.532 1.00 0.00 H new ATOM 1047 N PHE A 68 -7.398 13.659 -4.768 1.00 0.00 N ATOM 1048 CA PHE A 68 -7.424 13.772 -6.220 1.00 0.00 C ATOM 1049 C PHE A 68 -8.597 12.974 -6.788 1.00 0.00 C ATOM 1050 O PHE A 68 -8.857 12.988 -7.991 1.00 0.00 O ATOM 1051 CB PHE A 68 -6.102 13.275 -6.818 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.556 14.169 -7.900 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -6.140 14.201 -9.153 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -4.457 14.980 -7.654 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -5.641 15.025 -10.144 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -3.953 15.804 -8.640 1.00 0.00 C ATOM 1057 CZ PHE A 68 -4.548 15.828 -9.886 1.00 0.00 C ATOM 0 H PHE A 68 -7.051 12.766 -4.419 1.00 0.00 H new ATOM 0 HA PHE A 68 -7.551 14.821 -6.487 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.362 13.189 -6.022 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.250 12.275 -7.225 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -6.996 13.575 -9.360 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -3.991 14.966 -6.680 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -6.105 15.041 -11.119 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -3.095 16.428 -8.438 1.00 0.00 H new ATOM 0 HZ PHE A 68 -4.158 16.475 -10.658 1.00 0.00 H new ATOM 1067 N ALA A 69 -9.310 12.289 -5.905 1.00 0.00 N ATOM 1068 CA ALA A 69 -10.449 11.473 -6.306 1.00 0.00 C ATOM 1069 C ALA A 69 -11.715 12.318 -6.380 1.00 0.00 C ATOM 1070 O ALA A 69 -12.693 11.926 -7.019 1.00 0.00 O ATOM 1071 CB ALA A 69 -10.640 10.314 -5.341 1.00 0.00 C ATOM 0 H ALA A 69 -9.120 12.282 -4.903 1.00 0.00 H new ATOM 0 HA ALA A 69 -10.248 11.068 -7.298 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -11.495 9.715 -5.656 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -9.744 9.693 -5.336 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -10.818 10.701 -4.338 1.00 0.00 H new