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 -116:sc= 1.15 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 1.68 K(o=2.6,f=-12!) USER MOD Set 1.3: A 56 CYS SG : rot 168:sc= -0.207 USER MOD Single : A 25 SER OG : rot 89:sc= 1.25 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 18:sc= 0.901 USER MOD Single : A 49 HIS : no HD1:sc= -0.211 X(o=-0.21,f=0) USER MOD Single : A 51 THR OG1 : rot 125:sc= -0.3 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot 180:sc= -0.252 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 HIS : no HD1:sc= 0.378 K(o=0.38,f=-3.2!) USER MOD Single : A 67 SER OG : rot -27:sc= 0.062 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -8.113 1.806 -5.492 1.00 0.00 N ATOM 352 CA VAL A 22 -8.346 2.151 -4.096 1.00 0.00 C ATOM 353 C VAL A 22 -8.074 3.634 -3.859 1.00 0.00 C ATOM 354 O VAL A 22 -7.065 4.170 -4.322 1.00 0.00 O ATOM 355 CB VAL A 22 -7.454 1.313 -3.152 1.00 0.00 C ATOM 356 CG1 VAL A 22 -7.754 1.626 -1.691 1.00 0.00 C ATOM 357 CG2 VAL A 22 -7.634 -0.177 -3.424 1.00 0.00 C ATOM 0 HA VAL A 22 -9.391 1.931 -3.877 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.416 1.580 -3.349 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.112 1.022 -1.050 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.567 2.683 -1.499 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.798 1.398 -1.477 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.998 -0.750 -2.749 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.676 -0.453 -3.262 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.357 -0.395 -4.456 1.00 0.00 H new ATOM 367 N VAL A 23 -8.982 4.289 -3.148 1.00 0.00 N ATOM 368 CA VAL A 23 -8.835 5.696 -2.811 1.00 0.00 C ATOM 369 C VAL A 23 -8.407 5.850 -1.356 1.00 0.00 C ATOM 370 O VAL A 23 -9.060 5.327 -0.448 1.00 0.00 O ATOM 371 CB VAL A 23 -10.148 6.468 -3.051 1.00 0.00 C ATOM 372 CG1 VAL A 23 -9.974 7.949 -2.750 1.00 0.00 C ATOM 373 CG2 VAL A 23 -10.625 6.268 -4.482 1.00 0.00 C ATOM 0 H VAL A 23 -9.836 3.862 -2.791 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.066 6.115 -3.460 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.903 6.073 -2.372 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -10.915 8.469 -2.928 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.680 8.076 -1.708 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.202 8.364 -3.398 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.553 6.819 -4.637 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.866 6.634 -5.173 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.798 5.207 -4.663 1.00 0.00 H new ATOM 383 N VAL A 24 -7.317 6.572 -1.133 1.00 0.00 N ATOM 384 CA VAL A 24 -6.752 6.717 0.200 1.00 0.00 C ATOM 385 C VAL A 24 -6.344 8.155 0.475 1.00 0.00 C ATOM 386 O VAL A 24 -6.142 8.944 -0.446 1.00 0.00 O ATOM 387 CB VAL A 24 -5.522 5.805 0.401 1.00 0.00 C ATOM 388 CG1 VAL A 24 -5.930 4.343 0.461 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.502 6.021 -0.708 1.00 0.00 C ATOM 0 H VAL A 24 -6.805 7.068 -1.862 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.534 6.421 0.899 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.063 6.072 1.353 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -5.044 3.724 0.603 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -6.617 4.191 1.294 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.422 4.064 -0.471 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.644 5.368 -0.546 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.957 5.790 -1.671 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.173 7.060 -0.703 1.00 0.00 H new ATOM 399 N SER A 25 -6.250 8.484 1.749 1.00 0.00 N ATOM 400 CA SER A 25 -5.746 9.774 2.182 1.00 0.00 C ATOM 401 C SER A 25 -4.325 9.591 2.705 1.00 0.00 C ATOM 402 O SER A 25 -3.538 10.535 2.769 1.00 0.00 O ATOM 403 CB SER A 25 -6.653 10.354 3.274 1.00 0.00 C ATOM 404 OG SER A 25 -6.350 11.718 3.530 1.00 0.00 O ATOM 0 H SER A 25 -6.521 7.865 2.513 1.00 0.00 H new ATOM 0 HA SER A 25 -5.738 10.472 1.345 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.696 10.262 2.970 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.537 9.776 4.191 1.00 0.00 H new ATOM 0 HG SER A 25 -6.880 12.288 2.935 1.00 0.00 H new ATOM 410 N THR A 26 -4.010 8.353 3.061 1.00 0.00 N ATOM 411 CA THR A 26 -2.691 8.010 3.570 1.00 0.00 C ATOM 412 C THR A 26 -1.666 8.035 2.436 1.00 0.00 C ATOM 413 O THR A 26 -1.910 7.479 1.365 1.00 0.00 O ATOM 414 CB THR A 26 -2.707 6.615 4.230 1.00 0.00 C ATOM 415 OG1 THR A 26 -3.849 6.495 5.090 1.00 0.00 O ATOM 416 CG2 THR A 26 -1.442 6.381 5.041 1.00 0.00 C ATOM 0 H THR A 26 -4.656 7.565 3.006 1.00 0.00 H new ATOM 0 HA THR A 26 -2.412 8.748 4.322 1.00 0.00 H new ATOM 0 HB THR A 26 -2.759 5.867 3.439 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.854 5.607 5.505 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.479 5.391 5.495 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.573 6.448 4.387 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.366 7.136 5.823 1.00 0.00 H new ATOM 424 N TRP A 27 -0.526 8.677 2.671 1.00 0.00 N ATOM 425 CA TRP A 27 0.479 8.854 1.635 1.00 0.00 C ATOM 426 C TRP A 27 1.373 7.627 1.499 1.00 0.00 C ATOM 427 O TRP A 27 2.140 7.518 0.544 1.00 0.00 O ATOM 428 CB TRP A 27 1.327 10.090 1.929 1.00 0.00 C ATOM 429 CG TRP A 27 0.566 11.375 1.815 1.00 0.00 C ATOM 430 CD1 TRP A 27 0.068 12.131 2.838 1.00 0.00 C ATOM 431 CD2 TRP A 27 0.207 12.051 0.602 1.00 0.00 C ATOM 432 NE1 TRP A 27 -0.566 13.241 2.337 1.00 0.00 N ATOM 433 CE2 TRP A 27 -0.495 13.215 0.969 1.00 0.00 C ATOM 434 CE3 TRP A 27 0.418 11.790 -0.755 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -0.990 14.112 0.026 1.00 0.00 C ATOM 436 CZ3 TRP A 27 -0.075 12.680 -1.690 1.00 0.00 C ATOM 437 CH2 TRP A 27 -0.769 13.831 -1.294 1.00 0.00 C ATOM 0 H TRP A 27 -0.277 9.083 3.573 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.044 8.990 0.688 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.738 10.008 2.935 1.00 0.00 H new ATOM 0 HB3 TRP A 27 2.171 10.114 1.240 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.160 11.891 3.887 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -1.017 13.967 2.893 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.957 10.908 -1.067 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.529 14.998 0.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 0.077 12.486 -2.741 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.137 14.511 -2.048 1.00 0.00 H new ATOM 448 N LYS A 28 1.292 6.720 2.462 1.00 0.00 N ATOM 449 CA LYS A 28 2.038 5.467 2.398 1.00 0.00 C ATOM 450 C LYS A 28 1.139 4.286 2.726 1.00 0.00 C ATOM 451 O LYS A 28 0.515 4.244 3.787 1.00 0.00 O ATOM 452 CB LYS A 28 3.246 5.496 3.341 1.00 0.00 C ATOM 453 CG LYS A 28 4.381 6.373 2.840 1.00 0.00 C ATOM 454 CD LYS A 28 5.635 6.218 3.684 1.00 0.00 C ATOM 455 CE LYS A 28 6.813 6.924 3.035 1.00 0.00 C ATOM 456 NZ LYS A 28 8.059 6.802 3.833 1.00 0.00 N ATOM 0 H LYS A 28 0.718 6.826 3.298 1.00 0.00 H new ATOM 0 HA LYS A 28 2.404 5.350 1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.925 5.853 4.320 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.615 4.480 3.478 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.607 6.117 1.805 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.064 7.416 2.849 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.462 6.629 4.679 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.865 5.160 3.811 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.979 6.508 2.041 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.572 7.979 2.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.832 7.300 3.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.912 7.223 4.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.307 5.797 3.938 1.00 0.00 H new ATOM 470 N VAL A 29 1.078 3.327 1.811 1.00 0.00 N ATOM 471 CA VAL A 29 0.189 2.187 1.959 1.00 0.00 C ATOM 472 C VAL A 29 0.983 0.890 1.867 1.00 0.00 C ATOM 473 O VAL A 29 2.072 0.857 1.290 1.00 0.00 O ATOM 474 CB VAL A 29 -0.918 2.175 0.873 1.00 0.00 C ATOM 475 CG1 VAL A 29 -2.073 1.272 1.284 1.00 0.00 C ATOM 476 CG2 VAL A 29 -1.416 3.583 0.577 1.00 0.00 C ATOM 0 H VAL A 29 1.636 3.318 0.957 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.286 2.272 2.936 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.480 1.775 -0.041 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.836 1.281 0.506 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.708 0.254 1.423 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.503 1.634 2.218 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -2.191 3.541 -0.188 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.827 4.022 1.486 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.587 4.195 0.221 1.00 0.00 H new ATOM 486 N ALA A 30 0.428 -0.167 2.428 1.00 0.00 N ATOM 487 CA ALA A 30 1.065 -1.470 2.398 1.00 0.00 C ATOM 488 C ALA A 30 0.512 -2.297 1.250 1.00 0.00 C ATOM 489 O ALA A 30 -0.647 -2.712 1.279 1.00 0.00 O ATOM 490 CB ALA A 30 0.855 -2.196 3.715 1.00 0.00 C ATOM 0 H ALA A 30 -0.469 -0.148 2.913 1.00 0.00 H new ATOM 0 HA ALA A 30 2.135 -1.329 2.248 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.340 -3.171 3.674 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.287 -1.610 4.526 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.212 -2.328 3.891 1.00 0.00 H new ATOM 496 N CYS A 31 1.334 -2.519 0.240 1.00 0.00 N ATOM 497 CA CYS A 31 0.923 -3.295 -0.913 1.00 0.00 C ATOM 498 C CYS A 31 1.353 -4.735 -0.738 1.00 0.00 C ATOM 499 O CYS A 31 2.526 -5.029 -0.513 1.00 0.00 O ATOM 500 CB CYS A 31 1.497 -2.710 -2.199 1.00 0.00 C ATOM 501 SG CYS A 31 0.799 -3.404 -3.719 1.00 0.00 S ATOM 0 H CYS A 31 2.292 -2.171 0.196 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.164 -3.257 -0.991 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.332 -1.633 -2.198 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.576 -2.868 -2.205 1.00 0.00 H new ATOM 0 HG CYS A 31 1.732 -4.018 -4.384 1.00 0.00 H new ATOM 507 N ASP A 32 0.385 -5.611 -0.846 1.00 0.00 N ATOM 508 CA ASP A 32 0.567 -7.034 -0.578 1.00 0.00 C ATOM 509 C ASP A 32 -0.179 -7.829 -1.647 1.00 0.00 C ATOM 510 O ASP A 32 -0.510 -9.002 -1.477 1.00 0.00 O ATOM 511 CB ASP A 32 0.033 -7.348 0.833 1.00 0.00 C ATOM 512 CG ASP A 32 0.344 -8.756 1.324 1.00 0.00 C ATOM 513 OD1 ASP A 32 1.524 -9.155 1.307 1.00 0.00 O ATOM 514 OD2 ASP A 32 -0.594 -9.445 1.792 1.00 0.00 O ATOM 0 H ASP A 32 -0.564 -5.364 -1.125 1.00 0.00 H new ATOM 0 HA ASP A 32 1.621 -7.309 -0.613 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.455 -6.630 1.536 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.047 -7.204 0.840 1.00 0.00 H new ATOM 519 N GLY A 33 -0.434 -7.156 -2.765 1.00 0.00 N ATOM 520 CA GLY A 33 -1.218 -7.738 -3.830 1.00 0.00 C ATOM 521 C GLY A 33 -2.690 -7.490 -3.613 1.00 0.00 C ATOM 522 O GLY A 33 -3.150 -6.351 -3.697 1.00 0.00 O ATOM 0 H GLY A 33 -0.106 -6.208 -2.949 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.911 -7.314 -4.786 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.030 -8.810 -3.881 1.00 0.00 H new ATOM 591 N HIS A 40 2.326 -10.141 -4.550 1.00 0.00 N ATOM 592 CA HIS A 40 3.753 -10.020 -4.289 1.00 0.00 C ATOM 593 C HIS A 40 3.987 -9.791 -2.796 1.00 0.00 C ATOM 594 O HIS A 40 3.055 -9.430 -2.079 1.00 0.00 O ATOM 595 CB HIS A 40 4.357 -8.864 -5.107 1.00 0.00 C ATOM 596 CG HIS A 40 3.795 -7.510 -4.775 1.00 0.00 C ATOM 597 ND1 HIS A 40 4.063 -6.828 -3.607 1.00 0.00 N ATOM 598 CD2 HIS A 40 2.964 -6.712 -5.489 1.00 0.00 C ATOM 599 CE1 HIS A 40 3.404 -5.668 -3.646 1.00 0.00 C ATOM 600 NE2 HIS A 40 2.720 -5.547 -4.767 1.00 0.00 N ATOM 0 HA HIS A 40 4.245 -10.945 -4.590 1.00 0.00 H new ATOM 0 HB2 HIS A 40 5.435 -8.846 -4.947 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.195 -9.061 -6.167 1.00 0.00 H new ATOM 0 HD1 HIS A 40 4.660 -7.153 -2.847 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.556 -6.943 -6.462 1.00 0.00 H new ATOM 0 HE1 HIS A 40 3.428 -4.926 -2.862 1.00 0.00 H new ATOM 608 N PRO A 41 5.225 -10.004 -2.309 1.00 0.00 N ATOM 609 CA PRO A 41 5.581 -9.730 -0.910 1.00 0.00 C ATOM 610 C PRO A 41 5.205 -8.310 -0.493 1.00 0.00 C ATOM 611 O PRO A 41 5.394 -7.361 -1.258 1.00 0.00 O ATOM 612 CB PRO A 41 7.100 -9.911 -0.886 1.00 0.00 C ATOM 613 CG PRO A 41 7.387 -10.849 -2.003 1.00 0.00 C ATOM 614 CD PRO A 41 6.368 -10.543 -3.070 1.00 0.00 C ATOM 0 HA PRO A 41 5.053 -10.384 -0.216 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.614 -8.960 -1.026 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.435 -10.317 0.068 1.00 0.00 H new ATOM 0 HG2 PRO A 41 8.401 -10.710 -2.379 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.309 -11.885 -1.673 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.747 -9.819 -3.791 1.00 0.00 H new ATOM 0 HD3 PRO A 41 6.092 -11.437 -3.630 1.00 0.00 H new ATOM 622 N ARG A 42 4.665 -8.182 0.713 1.00 0.00 N ATOM 623 CA ARG A 42 4.184 -6.905 1.236 1.00 0.00 C ATOM 624 C ARG A 42 5.280 -5.839 1.268 1.00 0.00 C ATOM 625 O ARG A 42 6.311 -6.000 1.920 1.00 0.00 O ATOM 626 CB ARG A 42 3.599 -7.116 2.635 1.00 0.00 C ATOM 627 CG ARG A 42 3.169 -5.838 3.341 1.00 0.00 C ATOM 628 CD ARG A 42 2.378 -6.151 4.605 1.00 0.00 C ATOM 629 NE ARG A 42 2.993 -7.225 5.385 1.00 0.00 N ATOM 630 CZ ARG A 42 2.341 -8.308 5.810 1.00 0.00 C ATOM 631 NH1 ARG A 42 1.035 -8.433 5.608 1.00 0.00 N ATOM 632 NH2 ARG A 42 3.003 -9.266 6.445 1.00 0.00 N ATOM 0 H ARG A 42 4.547 -8.962 1.359 1.00 0.00 H new ATOM 0 HA ARG A 42 3.409 -6.538 0.563 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.738 -7.780 2.558 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.340 -7.624 3.252 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.048 -5.246 3.595 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.561 -5.234 2.668 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.305 -5.253 5.219 1.00 0.00 H new ATOM 0 HD3 ARG A 42 1.361 -6.436 4.335 1.00 0.00 H new ATOM 0 HE ARG A 42 3.982 -7.140 5.618 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.521 -7.697 5.124 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.545 -9.265 5.937 1.00 0.00 H new ATOM 0 HH21 ARG A 42 4.006 -9.172 6.606 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.509 -10.096 6.772 1.00 0.00 H new ATOM 646 N VAL A 43 5.040 -4.755 0.541 1.00 0.00 N ATOM 647 CA VAL A 43 5.948 -3.615 0.508 1.00 0.00 C ATOM 648 C VAL A 43 5.180 -2.350 0.864 1.00 0.00 C ATOM 649 O VAL A 43 3.961 -2.301 0.722 1.00 0.00 O ATOM 650 CB VAL A 43 6.596 -3.422 -0.886 1.00 0.00 C ATOM 651 CG1 VAL A 43 7.739 -2.419 -0.828 1.00 0.00 C ATOM 652 CG2 VAL A 43 7.081 -4.743 -1.457 1.00 0.00 C ATOM 0 H VAL A 43 4.211 -4.641 -0.042 1.00 0.00 H new ATOM 0 HA VAL A 43 6.742 -3.810 1.229 1.00 0.00 H new ATOM 0 HB VAL A 43 5.827 -3.026 -1.549 1.00 0.00 H new ATOM 0 HG11 VAL A 43 8.174 -2.305 -1.821 1.00 0.00 H new ATOM 0 HG12 VAL A 43 7.361 -1.456 -0.484 1.00 0.00 H new ATOM 0 HG13 VAL A 43 8.502 -2.777 -0.137 1.00 0.00 H new ATOM 0 HG21 VAL A 43 7.530 -4.573 -2.435 1.00 0.00 H new ATOM 0 HG22 VAL A 43 7.823 -5.178 -0.787 1.00 0.00 H new ATOM 0 HG23 VAL A 43 6.238 -5.427 -1.559 1.00 0.00 H new ATOM 662 N TRP A 44 5.889 -1.334 1.314 1.00 0.00 N ATOM 663 CA TRP A 44 5.279 -0.082 1.698 1.00 0.00 C ATOM 664 C TRP A 44 5.597 0.996 0.674 1.00 0.00 C ATOM 665 O TRP A 44 6.742 1.440 0.558 1.00 0.00 O ATOM 666 CB TRP A 44 5.768 0.319 3.084 1.00 0.00 C ATOM 667 CG TRP A 44 5.143 -0.499 4.171 1.00 0.00 C ATOM 668 CD1 TRP A 44 5.547 -1.723 4.624 1.00 0.00 C ATOM 669 CD2 TRP A 44 3.986 -0.152 4.935 1.00 0.00 C ATOM 670 NE1 TRP A 44 4.712 -2.152 5.626 1.00 0.00 N ATOM 671 CE2 TRP A 44 3.745 -1.207 5.835 1.00 0.00 C ATOM 672 CE3 TRP A 44 3.135 0.953 4.942 1.00 0.00 C ATOM 673 CZ2 TRP A 44 2.681 -1.186 6.732 1.00 0.00 C ATOM 674 CZ3 TRP A 44 2.079 0.974 5.833 1.00 0.00 C ATOM 675 CH2 TRP A 44 1.861 -0.090 6.718 1.00 0.00 C ATOM 0 H TRP A 44 6.903 -1.355 1.423 1.00 0.00 H new ATOM 0 HA TRP A 44 4.196 -0.202 1.732 1.00 0.00 H new ATOM 0 HB2 TRP A 44 6.852 0.210 3.129 1.00 0.00 H new ATOM 0 HB3 TRP A 44 5.546 1.373 3.253 1.00 0.00 H new ATOM 0 HD1 TRP A 44 6.398 -2.272 4.249 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.799 -3.033 6.133 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.298 1.777 4.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.509 -2.005 7.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.412 1.823 5.847 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.028 -0.045 7.404 1.00 0.00 H new ATOM 686 N LEU A 45 4.584 1.401 -0.075 1.00 0.00 N ATOM 687 CA LEU A 45 4.763 2.366 -1.143 1.00 0.00 C ATOM 688 C LEU A 45 4.223 3.724 -0.730 1.00 0.00 C ATOM 689 O LEU A 45 3.436 3.826 0.213 1.00 0.00 O ATOM 690 CB LEU A 45 4.050 1.893 -2.407 1.00 0.00 C ATOM 691 CG LEU A 45 4.503 0.534 -2.950 1.00 0.00 C ATOM 692 CD1 LEU A 45 3.660 0.131 -4.149 1.00 0.00 C ATOM 693 CD2 LEU A 45 5.978 0.573 -3.327 1.00 0.00 C ATOM 0 H LEU A 45 3.625 1.073 0.040 1.00 0.00 H new ATOM 0 HA LEU A 45 5.830 2.457 -1.346 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.980 1.845 -2.203 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.193 2.642 -3.186 1.00 0.00 H new ATOM 0 HG LEU A 45 4.367 -0.211 -2.166 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.996 -0.837 -4.521 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.614 0.062 -3.851 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.765 0.879 -4.935 1.00 0.00 H new ATOM 0 HD21 LEU A 45 6.281 -0.401 -3.711 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.138 1.331 -4.094 1.00 0.00 H new ATOM 0 HD23 LEU A 45 6.572 0.817 -2.447 1.00 0.00 H new ATOM 705 N SER A 46 4.637 4.759 -1.440 1.00 0.00 N ATOM 706 CA SER A 46 4.191 6.104 -1.143 1.00 0.00 C ATOM 707 C SER A 46 3.592 6.747 -2.389 1.00 0.00 C ATOM 708 O SER A 46 4.017 6.466 -3.511 1.00 0.00 O ATOM 709 CB SER A 46 5.354 6.949 -0.607 1.00 0.00 C ATOM 710 OG SER A 46 4.882 8.116 0.049 1.00 0.00 O ATOM 0 H SER A 46 5.282 4.691 -2.227 1.00 0.00 H new ATOM 0 HA SER A 46 3.421 6.054 -0.373 1.00 0.00 H new ATOM 0 HB2 SER A 46 5.949 6.355 0.086 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.011 7.232 -1.430 1.00 0.00 H new ATOM 0 HG SER A 46 3.936 8.003 0.278 1.00 0.00 H new ATOM 716 N ILE A 47 2.592 7.585 -2.185 1.00 0.00 N ATOM 717 CA ILE A 47 1.942 8.286 -3.280 1.00 0.00 C ATOM 718 C ILE A 47 2.762 9.504 -3.698 1.00 0.00 C ATOM 719 O ILE A 47 3.026 10.392 -2.883 1.00 0.00 O ATOM 720 CB ILE A 47 0.520 8.744 -2.886 1.00 0.00 C ATOM 721 CG1 ILE A 47 -0.326 7.549 -2.435 1.00 0.00 C ATOM 722 CG2 ILE A 47 -0.149 9.461 -4.050 1.00 0.00 C ATOM 723 CD1 ILE A 47 -1.734 7.922 -2.030 1.00 0.00 C ATOM 0 H ILE A 47 2.209 7.799 -1.264 1.00 0.00 H new ATOM 0 HA ILE A 47 1.869 7.590 -4.116 1.00 0.00 H new ATOM 0 HB ILE A 47 0.602 9.440 -2.052 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.371 6.820 -3.244 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.168 7.062 -1.594 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.150 9.777 -3.756 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.441 10.335 -4.327 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.218 8.785 -4.902 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -2.274 7.026 -1.723 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.699 8.627 -1.200 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.246 8.382 -2.875 1.00 0.00 H new ATOM 735 N PRO A 48 3.190 9.552 -4.967 1.00 0.00 N ATOM 736 CA PRO A 48 3.908 10.703 -5.515 1.00 0.00 C ATOM 737 C PRO A 48 3.064 11.971 -5.445 1.00 0.00 C ATOM 738 O PRO A 48 1.942 12.018 -5.963 1.00 0.00 O ATOM 739 CB PRO A 48 4.178 10.313 -6.972 1.00 0.00 C ATOM 740 CG PRO A 48 4.048 8.831 -7.005 1.00 0.00 C ATOM 741 CD PRO A 48 3.018 8.488 -5.968 1.00 0.00 C ATOM 0 HA PRO A 48 4.819 10.923 -4.958 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.464 10.787 -7.646 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.172 10.629 -7.287 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.739 8.487 -7.992 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.001 8.350 -6.784 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.011 8.485 -6.385 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.189 7.500 -5.540 1.00 0.00 H new ATOM 749 N HIS A 49 3.611 13.000 -4.817 1.00 0.00 N ATOM 750 CA HIS A 49 2.879 14.241 -4.580 1.00 0.00 C ATOM 751 C HIS A 49 2.799 15.071 -5.856 1.00 0.00 C ATOM 752 O HIS A 49 2.119 16.091 -5.903 1.00 0.00 O ATOM 753 CB HIS A 49 3.547 15.057 -3.465 1.00 0.00 C ATOM 754 CG HIS A 49 3.620 14.350 -2.140 1.00 0.00 C ATOM 755 ND1 HIS A 49 3.033 14.833 -0.988 1.00 0.00 N ATOM 756 CD2 HIS A 49 4.231 13.193 -1.785 1.00 0.00 C ATOM 757 CE1 HIS A 49 3.283 14.007 0.011 1.00 0.00 C ATOM 758 NE2 HIS A 49 4.005 13.004 -0.446 1.00 0.00 N ATOM 0 H HIS A 49 4.566 13.003 -4.459 1.00 0.00 H new ATOM 0 HA HIS A 49 1.867 13.982 -4.268 1.00 0.00 H new ATOM 0 HB2 HIS A 49 4.557 15.321 -3.779 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.999 15.990 -3.336 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.792 12.540 -2.437 1.00 0.00 H new ATOM 0 HE1 HIS A 49 2.952 14.132 1.031 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.341 12.215 0.107 1.00 0.00 H new ATOM 767 N GLU A 50 3.499 14.619 -6.887 1.00 0.00 N ATOM 768 CA GLU A 50 3.508 15.308 -8.171 1.00 0.00 C ATOM 769 C GLU A 50 2.297 14.908 -9.010 1.00 0.00 C ATOM 770 O GLU A 50 1.850 15.657 -9.880 1.00 0.00 O ATOM 771 CB GLU A 50 4.794 14.974 -8.927 1.00 0.00 C ATOM 772 CG GLU A 50 4.941 13.493 -9.240 1.00 0.00 C ATOM 773 CD GLU A 50 6.240 13.162 -9.938 1.00 0.00 C ATOM 774 OE1 GLU A 50 6.354 13.420 -11.154 1.00 0.00 O ATOM 775 OE2 GLU A 50 7.144 12.616 -9.279 1.00 0.00 O ATOM 0 H GLU A 50 4.071 13.775 -6.859 1.00 0.00 H new ATOM 0 HA GLU A 50 3.461 16.381 -7.987 1.00 0.00 H new ATOM 0 HB2 GLU A 50 4.817 15.539 -9.859 1.00 0.00 H new ATOM 0 HB3 GLU A 50 5.650 15.300 -8.336 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.878 12.924 -8.313 1.00 0.00 H new ATOM 0 HG3 GLU A 50 4.107 13.175 -9.866 1.00 0.00 H new ATOM 782 N THR A 51 1.768 13.725 -8.742 1.00 0.00 N ATOM 783 CA THR A 51 0.662 13.192 -9.517 1.00 0.00 C ATOM 784 C THR A 51 -0.620 13.135 -8.695 1.00 0.00 C ATOM 785 O THR A 51 -1.665 13.610 -9.136 1.00 0.00 O ATOM 786 CB THR A 51 0.993 11.785 -10.042 1.00 0.00 C ATOM 787 OG1 THR A 51 1.613 11.020 -9.001 1.00 0.00 O ATOM 788 CG2 THR A 51 1.910 11.854 -11.253 1.00 0.00 C ATOM 0 H THR A 51 2.089 13.115 -7.991 1.00 0.00 H new ATOM 0 HA THR A 51 0.506 13.866 -10.359 1.00 0.00 H new ATOM 0 HB THR A 51 0.065 11.303 -10.349 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.115 10.187 -8.866 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.127 10.845 -11.603 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.421 12.416 -12.048 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.840 12.350 -10.977 1.00 0.00 H new ATOM 796 N GLY A 52 -0.532 12.562 -7.502 1.00 0.00 N ATOM 797 CA GLY A 52 -1.713 12.391 -6.677 1.00 0.00 C ATOM 798 C GLY A 52 -2.204 10.960 -6.688 1.00 0.00 C ATOM 799 O GLY A 52 -3.265 10.647 -6.145 1.00 0.00 O ATOM 0 H GLY A 52 0.334 12.213 -7.091 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.488 12.690 -5.653 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.505 13.050 -7.035 1.00 0.00 H new ATOM 803 N PHE A 53 -1.425 10.088 -7.314 1.00 0.00 N ATOM 804 CA PHE A 53 -1.747 8.671 -7.380 1.00 0.00 C ATOM 805 C PHE A 53 -0.469 7.858 -7.530 1.00 0.00 C ATOM 806 O PHE A 53 0.545 8.369 -8.007 1.00 0.00 O ATOM 807 CB PHE A 53 -2.705 8.388 -8.545 1.00 0.00 C ATOM 808 CG PHE A 53 -2.131 8.669 -9.911 1.00 0.00 C ATOM 809 CD1 PHE A 53 -2.120 9.956 -10.427 1.00 0.00 C ATOM 810 CD2 PHE A 53 -1.608 7.642 -10.681 1.00 0.00 C ATOM 811 CE1 PHE A 53 -1.596 10.213 -11.681 1.00 0.00 C ATOM 812 CE2 PHE A 53 -1.084 7.891 -11.936 1.00 0.00 C ATOM 813 CZ PHE A 53 -1.075 9.178 -12.436 1.00 0.00 C ATOM 0 H PHE A 53 -0.558 10.342 -7.787 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.244 8.380 -6.455 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.010 7.343 -8.502 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.605 8.989 -8.413 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.526 10.768 -9.842 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.610 6.633 -10.295 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.594 11.221 -12.070 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.682 7.080 -12.525 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.662 9.376 -13.414 1.00 0.00 H new ATOM 823 N VAL A 54 -0.508 6.601 -7.116 1.00 0.00 N ATOM 824 CA VAL A 54 0.663 5.748 -7.203 1.00 0.00 C ATOM 825 C VAL A 54 0.356 4.460 -7.955 1.00 0.00 C ATOM 826 O VAL A 54 -0.561 3.712 -7.601 1.00 0.00 O ATOM 827 CB VAL A 54 1.242 5.420 -5.804 1.00 0.00 C ATOM 828 CG1 VAL A 54 0.186 4.817 -4.890 1.00 0.00 C ATOM 829 CG2 VAL A 54 2.440 4.492 -5.921 1.00 0.00 C ATOM 0 H VAL A 54 -1.334 6.152 -6.719 1.00 0.00 H new ATOM 0 HA VAL A 54 1.416 6.306 -7.760 1.00 0.00 H new ATOM 0 HB VAL A 54 1.572 6.358 -5.357 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.628 4.600 -3.918 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.634 5.524 -4.766 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.193 3.895 -5.331 1.00 0.00 H new ATOM 0 HG21 VAL A 54 2.831 4.275 -4.927 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.135 3.563 -6.402 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.215 4.972 -6.518 1.00 0.00 H new ATOM 839 N GLU A 55 1.100 4.237 -9.020 1.00 0.00 N ATOM 840 CA GLU A 55 1.041 2.982 -9.743 1.00 0.00 C ATOM 841 C GLU A 55 2.149 2.071 -9.239 1.00 0.00 C ATOM 842 O GLU A 55 3.324 2.452 -9.256 1.00 0.00 O ATOM 843 CB GLU A 55 1.211 3.207 -11.252 1.00 0.00 C ATOM 844 CG GLU A 55 0.644 4.527 -11.762 1.00 0.00 C ATOM 845 CD GLU A 55 1.674 5.646 -11.781 1.00 0.00 C ATOM 846 OE1 GLU A 55 2.183 6.019 -10.698 1.00 0.00 O ATOM 847 OE2 GLU A 55 1.990 6.144 -12.879 1.00 0.00 O ATOM 0 H GLU A 55 1.757 4.914 -9.406 1.00 0.00 H new ATOM 0 HA GLU A 55 0.066 2.524 -9.574 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.273 3.164 -11.496 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.728 2.388 -11.785 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.252 4.383 -12.769 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.195 4.823 -11.133 1.00 0.00 H new ATOM 854 N CYS A 56 1.781 0.890 -8.765 1.00 0.00 N ATOM 855 CA CYS A 56 2.760 -0.066 -8.269 1.00 0.00 C ATOM 856 C CYS A 56 3.687 -0.515 -9.399 1.00 0.00 C ATOM 857 O CYS A 56 3.236 -0.824 -10.500 1.00 0.00 O ATOM 858 CB CYS A 56 2.057 -1.273 -7.638 1.00 0.00 C ATOM 859 SG CYS A 56 3.178 -2.536 -6.985 1.00 0.00 S ATOM 0 H CYS A 56 0.814 0.571 -8.713 1.00 0.00 H new ATOM 0 HA CYS A 56 3.363 0.421 -7.502 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.415 -0.922 -6.830 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.409 -1.731 -8.385 1.00 0.00 H new ATOM 0 HG CYS A 56 2.508 -3.373 -6.251 1.00 0.00 H new ATOM 865 N GLY A 57 4.984 -0.537 -9.125 1.00 0.00 N ATOM 866 CA GLY A 57 5.947 -0.947 -10.134 1.00 0.00 C ATOM 867 C GLY A 57 6.044 -2.455 -10.269 1.00 0.00 C ATOM 868 O GLY A 57 6.801 -2.967 -11.092 1.00 0.00 O ATOM 0 H GLY A 57 5.389 -0.279 -8.225 1.00 0.00 H new ATOM 0 HA2 GLY A 57 5.666 -0.517 -11.095 1.00 0.00 H new ATOM 0 HA3 GLY A 57 6.928 -0.545 -9.880 1.00 0.00 H new ATOM 872 N TYR A 58 5.287 -3.168 -9.449 1.00 0.00 N ATOM 873 CA TYR A 58 5.290 -4.615 -9.468 1.00 0.00 C ATOM 874 C TYR A 58 4.029 -5.159 -10.140 1.00 0.00 C ATOM 875 O TYR A 58 4.062 -6.204 -10.791 1.00 0.00 O ATOM 876 CB TYR A 58 5.400 -5.133 -8.037 1.00 0.00 C ATOM 877 CG TYR A 58 6.685 -4.732 -7.342 1.00 0.00 C ATOM 878 CD1 TYR A 58 6.763 -3.546 -6.618 1.00 0.00 C ATOM 879 CD2 TYR A 58 7.818 -5.530 -7.416 1.00 0.00 C ATOM 880 CE1 TYR A 58 7.936 -3.169 -5.992 1.00 0.00 C ATOM 881 CE2 TYR A 58 8.993 -5.160 -6.790 1.00 0.00 C ATOM 882 CZ TYR A 58 9.049 -3.978 -6.081 1.00 0.00 C ATOM 883 OH TYR A 58 10.223 -3.603 -5.467 1.00 0.00 O ATOM 0 H TYR A 58 4.659 -2.759 -8.757 1.00 0.00 H new ATOM 0 HA TYR A 58 6.146 -4.960 -10.048 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.554 -4.762 -7.459 1.00 0.00 H new ATOM 0 HB3 TYR A 58 5.327 -6.220 -8.047 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.893 -2.910 -6.544 1.00 0.00 H new ATOM 0 HD2 TYR A 58 7.781 -6.455 -7.972 1.00 0.00 H new ATOM 0 HE1 TYR A 58 7.981 -2.245 -5.435 1.00 0.00 H new ATOM 0 HE2 TYR A 58 9.865 -5.794 -6.856 1.00 0.00 H new ATOM 0 HH TYR A 58 10.908 -4.285 -5.627 1.00 0.00 H new ATOM 893 N CYS A 59 2.927 -4.436 -9.987 1.00 0.00 N ATOM 894 CA CYS A 59 1.646 -4.837 -10.551 1.00 0.00 C ATOM 895 C CYS A 59 0.778 -3.598 -10.739 1.00 0.00 C ATOM 896 O CYS A 59 1.097 -2.543 -10.203 1.00 0.00 O ATOM 897 CB CYS A 59 0.958 -5.841 -9.620 1.00 0.00 C ATOM 898 SG CYS A 59 -0.576 -6.552 -10.264 1.00 0.00 S ATOM 0 H CYS A 59 2.897 -3.557 -9.470 1.00 0.00 H new ATOM 0 HA CYS A 59 1.800 -5.317 -11.517 1.00 0.00 H new ATOM 0 HB2 CYS A 59 1.655 -6.651 -9.405 1.00 0.00 H new ATOM 0 HB3 CYS A 59 0.742 -5.347 -8.673 1.00 0.00 H new ATOM 0 HG CYS A 59 -1.066 -7.386 -9.395 1.00 0.00 H new ATOM 904 N ASP A 60 -0.326 -3.726 -11.462 1.00 0.00 N ATOM 905 CA ASP A 60 -1.189 -2.587 -11.760 1.00 0.00 C ATOM 906 C ASP A 60 -2.081 -2.246 -10.566 1.00 0.00 C ATOM 907 O ASP A 60 -3.258 -1.917 -10.706 1.00 0.00 O ATOM 908 CB ASP A 60 -2.037 -2.860 -13.009 1.00 0.00 C ATOM 909 CG ASP A 60 -2.765 -1.620 -13.504 1.00 0.00 C ATOM 910 OD1 ASP A 60 -2.191 -0.508 -13.422 1.00 0.00 O ATOM 911 OD2 ASP A 60 -3.905 -1.751 -13.992 1.00 0.00 O ATOM 0 H ASP A 60 -0.648 -4.610 -11.855 1.00 0.00 H new ATOM 0 HA ASP A 60 -0.551 -1.726 -11.960 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -1.395 -3.241 -13.803 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -2.765 -3.640 -12.786 1.00 0.00 H new ATOM 916 N ARG A 61 -1.510 -2.334 -9.379 1.00 0.00 N ATOM 917 CA ARG A 61 -2.177 -1.857 -8.193 1.00 0.00 C ATOM 918 C ARG A 61 -2.042 -0.347 -8.128 1.00 0.00 C ATOM 919 O ARG A 61 -0.945 0.190 -7.952 1.00 0.00 O ATOM 920 CB ARG A 61 -1.607 -2.510 -6.939 1.00 0.00 C ATOM 921 CG ARG A 61 -2.095 -3.934 -6.731 1.00 0.00 C ATOM 922 CD ARG A 61 -3.610 -3.966 -6.651 1.00 0.00 C ATOM 923 NE ARG A 61 -4.140 -5.308 -6.414 1.00 0.00 N ATOM 924 CZ ARG A 61 -5.335 -5.538 -5.869 1.00 0.00 C ATOM 925 NH1 ARG A 61 -6.091 -4.520 -5.491 1.00 0.00 N ATOM 926 NH2 ARG A 61 -5.769 -6.785 -5.693 1.00 0.00 N ATOM 0 H ARG A 61 -0.585 -2.732 -9.216 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.232 -2.126 -8.242 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -0.519 -2.511 -7.000 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -1.877 -1.910 -6.070 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -1.754 -4.566 -7.551 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -1.667 -4.342 -5.815 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -3.940 -3.304 -5.851 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -4.026 -3.576 -7.580 1.00 0.00 H new ATOM 0 HE ARG A 61 -3.567 -6.109 -6.679 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -5.759 -3.564 -5.617 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.006 -4.691 -5.074 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -5.186 -7.573 -5.976 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -6.684 -6.952 -5.275 1.00 0.00 H new ATOM 940 N ARG A 62 -3.162 0.328 -8.288 1.00 0.00 N ATOM 941 CA ARG A 62 -3.164 1.767 -8.455 1.00 0.00 C ATOM 942 C ARG A 62 -3.957 2.428 -7.334 1.00 0.00 C ATOM 943 O ARG A 62 -5.173 2.253 -7.232 1.00 0.00 O ATOM 944 CB ARG A 62 -3.768 2.105 -9.819 1.00 0.00 C ATOM 945 CG ARG A 62 -3.305 3.430 -10.397 1.00 0.00 C ATOM 946 CD ARG A 62 -3.848 3.628 -11.804 1.00 0.00 C ATOM 947 NE ARG A 62 -3.535 2.500 -12.685 1.00 0.00 N ATOM 948 CZ ARG A 62 -3.829 2.457 -13.984 1.00 0.00 C ATOM 949 NH1 ARG A 62 -4.430 3.484 -14.577 1.00 0.00 N ATOM 950 NH2 ARG A 62 -3.526 1.380 -14.691 1.00 0.00 N ATOM 0 H ARG A 62 -4.088 -0.100 -8.306 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.143 2.145 -8.409 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.519 1.309 -10.521 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.854 2.121 -9.728 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.637 4.247 -9.756 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.216 3.462 -10.415 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -4.929 3.761 -11.758 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.431 4.542 -12.226 1.00 0.00 H new ATOM 0 HE ARG A 62 -3.061 1.694 -12.277 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.671 4.315 -14.037 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -4.651 3.441 -15.572 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -3.069 0.587 -14.241 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -3.749 1.343 -15.686 1.00 0.00 H new ATOM 964 N TYR A 63 -3.260 3.171 -6.492 1.00 0.00 N ATOM 965 CA TYR A 63 -3.897 3.857 -5.379 1.00 0.00 C ATOM 966 C TYR A 63 -4.029 5.337 -5.694 1.00 0.00 C ATOM 967 O TYR A 63 -3.073 5.973 -6.142 1.00 0.00 O ATOM 968 CB TYR A 63 -3.101 3.652 -4.086 1.00 0.00 C ATOM 969 CG TYR A 63 -3.062 2.213 -3.616 1.00 0.00 C ATOM 970 CD1 TYR A 63 -2.140 1.314 -4.141 1.00 0.00 C ATOM 971 CD2 TYR A 63 -3.949 1.752 -2.654 1.00 0.00 C ATOM 972 CE1 TYR A 63 -2.106 -0.004 -3.720 1.00 0.00 C ATOM 973 CE2 TYR A 63 -3.921 0.437 -2.226 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.999 -0.438 -2.763 1.00 0.00 C ATOM 975 OH TYR A 63 -2.972 -1.748 -2.341 1.00 0.00 O ATOM 0 H TYR A 63 -2.252 3.315 -6.557 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.891 3.436 -5.232 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -2.080 4.003 -4.239 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -3.536 4.270 -3.300 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.438 1.650 -4.890 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -4.674 2.432 -2.232 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.384 -0.689 -4.139 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -4.618 0.096 -1.475 1.00 0.00 H new ATOM 0 HH TYR A 63 -3.666 -1.888 -1.663 1.00 0.00 H new ATOM 985 N ILE A 64 -5.216 5.876 -5.475 1.00 0.00 N ATOM 986 CA ILE A 64 -5.504 7.267 -5.792 1.00 0.00 C ATOM 987 C ILE A 64 -5.757 8.049 -4.507 1.00 0.00 C ATOM 988 O ILE A 64 -6.428 7.550 -3.605 1.00 0.00 O ATOM 989 CB ILE A 64 -6.751 7.392 -6.698 1.00 0.00 C ATOM 990 CG1 ILE A 64 -6.708 6.367 -7.838 1.00 0.00 C ATOM 991 CG2 ILE A 64 -6.867 8.803 -7.255 1.00 0.00 C ATOM 992 CD1 ILE A 64 -5.574 6.575 -8.824 1.00 0.00 C ATOM 0 H ILE A 64 -6.004 5.367 -5.075 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.641 7.671 -6.321 1.00 0.00 H new ATOM 0 HB ILE A 64 -7.632 7.185 -6.090 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -6.622 5.368 -7.410 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -7.654 6.402 -8.378 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -7.750 8.872 -7.890 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -6.955 9.513 -6.432 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -5.979 9.037 -7.842 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -5.618 5.807 -9.596 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -5.668 7.559 -9.284 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -4.620 6.509 -8.301 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.219 9.257 -4.413 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.484 10.102 -3.259 1.00 0.00 C ATOM 1006 C HIS A 65 -6.902 10.655 -3.349 1.00 0.00 C ATOM 1007 O HIS A 65 -7.397 10.930 -4.446 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.472 11.249 -3.172 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.528 11.990 -1.869 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -5.305 13.115 -1.709 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -3.900 11.716 -0.702 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -5.138 13.490 -0.450 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -4.295 12.673 0.197 1.00 0.00 N ATOM 0 H HIS A 65 -4.603 9.670 -5.114 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.385 9.500 -2.356 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.467 10.850 -3.312 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.654 11.948 -3.988 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.218 10.900 -0.515 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.620 14.346 -0.001 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -4.003 12.749 1.171 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.544 10.809 -2.199 1.00 0.00 N ATOM 1022 CA GLU A 66 -8.925 11.266 -2.125 1.00 0.00 C ATOM 1023 C GLU A 66 -9.150 12.565 -2.912 1.00 0.00 C ATOM 1024 O GLU A 66 -10.171 12.726 -3.585 1.00 0.00 O ATOM 1025 CB GLU A 66 -9.326 11.470 -0.660 1.00 0.00 C ATOM 1026 CG GLU A 66 -8.567 12.592 0.035 1.00 0.00 C ATOM 1027 CD GLU A 66 -9.127 12.924 1.399 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -10.347 13.169 1.503 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -8.346 12.954 2.374 1.00 0.00 O ATOM 0 H GLU A 66 -7.121 10.620 -1.290 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.549 10.497 -2.579 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -10.394 11.682 -0.612 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -9.161 10.541 -0.115 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.520 12.307 0.137 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.594 13.484 -0.590 1.00 0.00 H new ATOM 1036 N SER A 67 -8.187 13.477 -2.846 1.00 0.00 N ATOM 1037 CA SER A 67 -8.352 14.794 -3.440 1.00 0.00 C ATOM 1038 C SER A 67 -8.102 14.757 -4.941 1.00 0.00 C ATOM 1039 O SER A 67 -8.495 15.673 -5.665 1.00 0.00 O ATOM 1040 CB SER A 67 -7.412 15.795 -2.764 1.00 0.00 C ATOM 1041 OG SER A 67 -7.699 17.124 -3.162 1.00 0.00 O ATOM 0 H SER A 67 -7.288 13.328 -2.388 1.00 0.00 H new ATOM 0 HA SER A 67 -9.382 15.113 -3.283 1.00 0.00 H new ATOM 0 HB2 SER A 67 -7.505 15.710 -1.681 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.379 15.553 -3.015 1.00 0.00 H new ATOM 0 HG SER A 67 -8.103 17.118 -4.055 1.00 0.00 H new ATOM 1047 N PHE A 68 -7.460 13.699 -5.410 1.00 0.00 N ATOM 1048 CA PHE A 68 -7.211 13.545 -6.832 1.00 0.00 C ATOM 1049 C PHE A 68 -8.360 12.781 -7.476 1.00 0.00 C ATOM 1050 O PHE A 68 -8.615 12.899 -8.675 1.00 0.00 O ATOM 1051 CB PHE A 68 -5.881 12.825 -7.068 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.468 12.782 -8.515 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -5.018 13.926 -9.154 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -5.535 11.601 -9.236 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -4.641 13.893 -10.485 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -5.159 11.562 -10.566 1.00 0.00 C ATOM 1057 CZ PHE A 68 -4.711 12.708 -11.192 1.00 0.00 C ATOM 0 H PHE A 68 -7.104 12.939 -4.830 1.00 0.00 H new ATOM 0 HA PHE A 68 -7.146 14.532 -7.290 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.101 13.322 -6.491 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -5.957 11.805 -6.690 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -4.961 14.855 -8.606 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -5.885 10.700 -8.754 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -4.292 14.792 -10.971 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -5.216 10.634 -11.116 1.00 0.00 H new ATOM 0 HZ PHE A 68 -4.416 12.678 -12.231 1.00 0.00 H new ATOM 1067 N ALA A 69 -9.069 12.024 -6.654 1.00 0.00 N ATOM 1068 CA ALA A 69 -10.193 11.229 -7.122 1.00 0.00 C ATOM 1069 C ALA A 69 -11.441 12.091 -7.224 1.00 0.00 C ATOM 1070 O ALA A 69 -12.072 12.174 -8.278 1.00 0.00 O ATOM 1071 CB ALA A 69 -10.435 10.046 -6.194 1.00 0.00 C ATOM 0 H ALA A 69 -8.885 11.943 -5.654 1.00 0.00 H new ATOM 0 HA ALA A 69 -9.956 10.842 -8.113 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -11.280 9.463 -6.561 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -9.545 9.417 -6.166 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -10.654 10.410 -5.190 1.00 0.00 H new