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 -125:sc= 1.83 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 1.15 K(o=6.1,f=-5.3!) USER MOD Set 1.3: A 56 CYS SG : rot 150:sc= 1.58 USER MOD Set 1.4: A 59 CYS SG : rot -31:sc= 1.38 USER MOD Set 1.5: A 63 TYR OH : rot 41:sc= 0.155 USER MOD Single : A 25 SER OG : rot 58:sc= 1.3 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 HIS : no HD1:sc= -0.0549 X(o=-0.055,f=-0.00067) USER MOD Single : A 51 THR OG1 : rot 116:sc= 0.338 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 HIS : no HD1:sc= 0.504 K(o=0.5,f=-4.4!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -8.102 2.067 -5.714 1.00 0.00 N ATOM 352 CA VAL A 22 -8.357 2.280 -4.302 1.00 0.00 C ATOM 353 C VAL A 22 -8.119 3.736 -3.931 1.00 0.00 C ATOM 354 O VAL A 22 -7.022 4.264 -4.111 1.00 0.00 O ATOM 355 CB VAL A 22 -7.472 1.370 -3.423 1.00 0.00 C ATOM 356 CG1 VAL A 22 -7.777 1.577 -1.946 1.00 0.00 C ATOM 357 CG2 VAL A 22 -7.664 -0.092 -3.810 1.00 0.00 C ATOM 0 HA VAL A 22 -9.401 2.025 -4.117 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.430 1.641 -3.593 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.141 0.925 -1.348 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.586 2.616 -1.677 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.823 1.339 -1.754 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.033 -0.721 -3.181 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.708 -0.371 -3.671 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.388 -0.231 -4.855 1.00 0.00 H new ATOM 367 N VAL A 23 -9.167 4.383 -3.439 1.00 0.00 N ATOM 368 CA VAL A 23 -9.071 5.759 -2.974 1.00 0.00 C ATOM 369 C VAL A 23 -8.528 5.777 -1.556 1.00 0.00 C ATOM 370 O VAL A 23 -9.154 5.263 -0.628 1.00 0.00 O ATOM 371 CB VAL A 23 -10.438 6.469 -3.010 1.00 0.00 C ATOM 372 CG1 VAL A 23 -10.309 7.929 -2.606 1.00 0.00 C ATOM 373 CG2 VAL A 23 -11.071 6.345 -4.386 1.00 0.00 C ATOM 0 H VAL A 23 -10.097 3.974 -3.352 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.397 6.294 -3.643 1.00 0.00 H new ATOM 0 HB VAL A 23 -11.090 5.979 -2.287 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.289 8.404 -2.641 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.911 7.992 -1.593 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.634 8.439 -3.294 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -12.035 6.853 -4.390 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.417 6.801 -5.130 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.215 5.292 -4.627 1.00 0.00 H new ATOM 383 N VAL A 24 -7.362 6.366 -1.399 1.00 0.00 N ATOM 384 CA VAL A 24 -6.654 6.329 -0.131 1.00 0.00 C ATOM 385 C VAL A 24 -6.634 7.692 0.548 1.00 0.00 C ATOM 386 O VAL A 24 -6.716 8.735 -0.106 1.00 0.00 O ATOM 387 CB VAL A 24 -5.203 5.830 -0.306 1.00 0.00 C ATOM 388 CG1 VAL A 24 -5.187 4.383 -0.796 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.432 6.731 -1.264 1.00 0.00 C ATOM 0 H VAL A 24 -6.879 6.880 -2.136 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.199 5.629 0.502 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.711 5.868 0.666 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.156 4.050 -0.913 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.693 3.747 -0.070 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.700 4.318 -1.755 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.413 6.360 -1.372 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.923 6.732 -2.237 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.409 7.747 -0.869 1.00 0.00 H new ATOM 399 N SER A 25 -6.535 7.666 1.866 1.00 0.00 N ATOM 400 CA SER A 25 -6.434 8.876 2.654 1.00 0.00 C ATOM 401 C SER A 25 -5.044 8.938 3.287 1.00 0.00 C ATOM 402 O SER A 25 -4.744 9.811 4.104 1.00 0.00 O ATOM 403 CB SER A 25 -7.529 8.880 3.726 1.00 0.00 C ATOM 404 OG SER A 25 -7.639 10.140 4.362 1.00 0.00 O ATOM 0 H SER A 25 -6.523 6.807 2.416 1.00 0.00 H new ATOM 0 HA SER A 25 -6.572 9.754 2.023 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.484 8.618 3.271 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.311 8.115 4.471 1.00 0.00 H new ATOM 0 HG SER A 25 -7.831 10.829 3.692 1.00 0.00 H new ATOM 410 N THR A 26 -4.200 7.997 2.886 1.00 0.00 N ATOM 411 CA THR A 26 -2.853 7.881 3.418 1.00 0.00 C ATOM 412 C THR A 26 -1.838 7.809 2.277 1.00 0.00 C ATOM 413 O THR A 26 -2.024 7.059 1.323 1.00 0.00 O ATOM 414 CB THR A 26 -2.728 6.620 4.300 1.00 0.00 C ATOM 415 OG1 THR A 26 -3.862 6.531 5.176 1.00 0.00 O ATOM 416 CG2 THR A 26 -1.451 6.655 5.125 1.00 0.00 C ATOM 0 H THR A 26 -4.431 7.294 2.184 1.00 0.00 H new ATOM 0 HA THR A 26 -2.648 8.762 4.026 1.00 0.00 H new ATOM 0 HB THR A 26 -2.693 5.747 3.648 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.782 5.729 5.734 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.388 5.755 5.737 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.589 6.702 4.459 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.459 7.533 5.771 1.00 0.00 H new ATOM 424 N TRP A 27 -0.773 8.596 2.377 1.00 0.00 N ATOM 425 CA TRP A 27 0.248 8.636 1.336 1.00 0.00 C ATOM 426 C TRP A 27 1.207 7.452 1.457 1.00 0.00 C ATOM 427 O TRP A 27 1.886 7.081 0.502 1.00 0.00 O ATOM 428 CB TRP A 27 1.019 9.952 1.419 1.00 0.00 C ATOM 429 CG TRP A 27 0.149 11.161 1.233 1.00 0.00 C ATOM 430 CD1 TRP A 27 -0.462 11.890 2.215 1.00 0.00 C ATOM 431 CD2 TRP A 27 -0.209 11.782 -0.010 1.00 0.00 C ATOM 432 NE1 TRP A 27 -1.175 12.925 1.659 1.00 0.00 N ATOM 433 CE2 TRP A 27 -1.040 12.879 0.297 1.00 0.00 C ATOM 434 CE3 TRP A 27 0.085 11.517 -1.350 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -1.569 13.710 -0.686 1.00 0.00 C ATOM 436 CZ3 TRP A 27 -0.445 12.343 -2.326 1.00 0.00 C ATOM 437 CH2 TRP A 27 -1.264 13.427 -1.989 1.00 0.00 C ATOM 0 H TRP A 27 -0.594 9.215 3.168 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.246 8.568 0.367 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.514 10.015 2.388 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.801 9.955 0.660 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.394 11.683 3.273 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -1.717 13.616 2.177 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.715 10.682 -1.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.198 14.549 -0.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.223 12.148 -3.365 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.663 14.053 -2.774 1.00 0.00 H new ATOM 448 N LYS A 28 1.265 6.875 2.645 1.00 0.00 N ATOM 449 CA LYS A 28 2.088 5.699 2.886 1.00 0.00 C ATOM 450 C LYS A 28 1.215 4.448 2.909 1.00 0.00 C ATOM 451 O LYS A 28 0.504 4.197 3.882 1.00 0.00 O ATOM 452 CB LYS A 28 2.843 5.844 4.210 1.00 0.00 C ATOM 453 CG LYS A 28 3.948 6.893 4.177 1.00 0.00 C ATOM 454 CD LYS A 28 5.196 6.375 3.475 1.00 0.00 C ATOM 455 CE LYS A 28 5.803 5.200 4.230 1.00 0.00 C ATOM 456 NZ LYS A 28 7.071 4.723 3.620 1.00 0.00 N ATOM 0 H LYS A 28 0.750 7.203 3.462 1.00 0.00 H new ATOM 0 HA LYS A 28 2.816 5.606 2.080 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.133 6.102 4.996 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.277 4.881 4.477 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.587 7.786 3.666 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.200 7.189 5.196 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.945 6.068 2.460 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.930 7.177 3.393 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.989 5.494 5.263 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.086 4.380 4.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.442 3.923 4.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.892 4.416 2.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.768 5.495 3.618 1.00 0.00 H new ATOM 470 N VAL A 29 1.259 3.676 1.835 1.00 0.00 N ATOM 471 CA VAL A 29 0.397 2.515 1.707 1.00 0.00 C ATOM 472 C VAL A 29 1.191 1.223 1.818 1.00 0.00 C ATOM 473 O VAL A 29 2.377 1.179 1.481 1.00 0.00 O ATOM 474 CB VAL A 29 -0.376 2.530 0.373 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.399 3.657 0.360 1.00 0.00 C ATOM 476 CG2 VAL A 29 0.579 2.654 -0.805 1.00 0.00 C ATOM 0 H VAL A 29 1.881 3.833 1.042 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.319 2.562 2.527 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.908 1.584 0.277 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.934 3.651 -0.589 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.107 3.515 1.177 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.889 4.613 0.483 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.010 2.662 -1.735 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.146 3.581 -0.718 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.266 1.808 -0.807 1.00 0.00 H new ATOM 486 N ALA A 30 0.530 0.178 2.295 1.00 0.00 N ATOM 487 CA ALA A 30 1.141 -1.132 2.408 1.00 0.00 C ATOM 488 C ALA A 30 0.349 -2.140 1.584 1.00 0.00 C ATOM 489 O ALA A 30 -0.799 -2.447 1.902 1.00 0.00 O ATOM 490 CB ALA A 30 1.214 -1.569 3.863 1.00 0.00 C ATOM 0 H ALA A 30 -0.439 0.217 2.612 1.00 0.00 H new ATOM 0 HA ALA A 30 2.159 -1.080 2.023 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.676 -2.554 3.924 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.810 -0.853 4.428 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.208 -1.613 4.281 1.00 0.00 H new ATOM 496 N CYS A 31 0.952 -2.636 0.518 1.00 0.00 N ATOM 497 CA CYS A 31 0.282 -3.584 -0.363 1.00 0.00 C ATOM 498 C CYS A 31 0.755 -4.994 -0.053 1.00 0.00 C ATOM 499 O CYS A 31 1.894 -5.184 0.360 1.00 0.00 O ATOM 500 CB CYS A 31 0.568 -3.234 -1.825 1.00 0.00 C ATOM 501 SG CYS A 31 -0.375 -4.201 -3.030 1.00 0.00 S ATOM 0 H CYS A 31 1.904 -2.400 0.239 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.794 -3.529 -0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.354 -2.177 -1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.631 -3.376 -2.017 1.00 0.00 H new ATOM 0 HG CYS A 31 0.442 -4.763 -3.870 1.00 0.00 H new ATOM 507 N ASP A 32 -0.115 -5.975 -0.249 1.00 0.00 N ATOM 508 CA ASP A 32 0.209 -7.363 0.082 1.00 0.00 C ATOM 509 C ASP A 32 -0.377 -8.304 -0.972 1.00 0.00 C ATOM 510 O ASP A 32 -0.658 -9.475 -0.710 1.00 0.00 O ATOM 511 CB ASP A 32 -0.326 -7.701 1.487 1.00 0.00 C ATOM 512 CG ASP A 32 0.127 -9.054 2.018 1.00 0.00 C ATOM 513 OD1 ASP A 32 1.264 -9.477 1.723 1.00 0.00 O ATOM 514 OD2 ASP A 32 -0.654 -9.698 2.755 1.00 0.00 O ATOM 0 H ASP A 32 -1.050 -5.840 -0.635 1.00 0.00 H new ATOM 0 HA ASP A 32 1.291 -7.493 0.086 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.006 -6.925 2.182 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.416 -7.679 1.464 1.00 0.00 H new ATOM 519 N GLY A 33 -0.554 -7.774 -2.173 1.00 0.00 N ATOM 520 CA GLY A 33 -1.057 -8.576 -3.268 1.00 0.00 C ATOM 521 C GLY A 33 -2.568 -8.676 -3.274 1.00 0.00 C ATOM 522 O GLY A 33 -3.269 -7.686 -3.048 1.00 0.00 O ATOM 0 H GLY A 33 -0.358 -6.801 -2.409 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.722 -8.146 -4.212 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.631 -9.577 -3.205 1.00 0.00 H new ATOM 591 N HIS A 40 2.225 -10.381 -4.882 1.00 0.00 N ATOM 592 CA HIS A 40 3.537 -10.104 -4.332 1.00 0.00 C ATOM 593 C HIS A 40 3.459 -9.991 -2.809 1.00 0.00 C ATOM 594 O HIS A 40 2.389 -9.726 -2.260 1.00 0.00 O ATOM 595 CB HIS A 40 4.096 -8.804 -4.937 1.00 0.00 C ATOM 596 CG HIS A 40 3.318 -7.574 -4.559 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.500 -6.896 -3.375 1.00 0.00 N ATOM 598 CD2 HIS A 40 2.337 -6.903 -5.224 1.00 0.00 C ATOM 599 CE1 HIS A 40 2.654 -5.869 -3.347 1.00 0.00 C ATOM 600 NE2 HIS A 40 1.922 -5.820 -4.448 1.00 0.00 N ATOM 0 HA HIS A 40 4.207 -10.926 -4.584 1.00 0.00 H new ATOM 0 HB2 HIS A 40 5.130 -8.681 -4.616 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.108 -8.896 -6.023 1.00 0.00 H new ATOM 0 HD1 HIS A 40 4.169 -7.139 -2.644 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.944 -7.166 -6.195 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.575 -5.166 -2.531 1.00 0.00 H new ATOM 608 N PRO A 41 4.591 -10.195 -2.112 1.00 0.00 N ATOM 609 CA PRO A 41 4.668 -10.035 -0.654 1.00 0.00 C ATOM 610 C PRO A 41 4.422 -8.591 -0.221 1.00 0.00 C ATOM 611 O PRO A 41 4.552 -7.665 -1.025 1.00 0.00 O ATOM 612 CB PRO A 41 6.106 -10.454 -0.310 1.00 0.00 C ATOM 613 CG PRO A 41 6.587 -11.212 -1.499 1.00 0.00 C ATOM 614 CD PRO A 41 5.880 -10.615 -2.681 1.00 0.00 C ATOM 0 HA PRO A 41 3.909 -10.628 -0.144 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.734 -9.584 -0.117 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.132 -11.072 0.588 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.668 -11.126 -1.606 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.360 -12.274 -1.403 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.431 -9.773 -3.099 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.750 -11.341 -3.484 1.00 0.00 H new ATOM 622 N ARG A 42 4.074 -8.410 1.050 1.00 0.00 N ATOM 623 CA ARG A 42 3.780 -7.089 1.599 1.00 0.00 C ATOM 624 C ARG A 42 4.910 -6.100 1.324 1.00 0.00 C ATOM 625 O ARG A 42 6.088 -6.405 1.532 1.00 0.00 O ATOM 626 CB ARG A 42 3.503 -7.183 3.107 1.00 0.00 C ATOM 627 CG ARG A 42 3.266 -5.834 3.787 1.00 0.00 C ATOM 628 CD ARG A 42 4.544 -5.279 4.408 1.00 0.00 C ATOM 629 NE ARG A 42 5.065 -6.169 5.439 1.00 0.00 N ATOM 630 CZ ARG A 42 6.337 -6.232 5.822 1.00 0.00 C ATOM 631 NH1 ARG A 42 7.262 -5.478 5.239 1.00 0.00 N ATOM 632 NH2 ARG A 42 6.685 -7.076 6.783 1.00 0.00 N ATOM 0 H ARG A 42 3.988 -9.170 1.725 1.00 0.00 H new ATOM 0 HA ARG A 42 2.886 -6.716 1.099 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.630 -7.815 3.266 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.346 -7.677 3.590 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.878 -5.123 3.058 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.505 -5.945 4.560 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.296 -5.139 3.632 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.345 -4.298 4.839 1.00 0.00 H new ATOM 0 HE ARG A 42 4.403 -6.791 5.902 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.001 -4.840 4.487 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.234 -5.537 5.543 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.980 -7.669 7.221 1.00 0.00 H new ATOM 0 HH22 ARG A 42 7.658 -7.133 7.085 1.00 0.00 H new ATOM 646 N VAL A 43 4.532 -4.922 0.848 1.00 0.00 N ATOM 647 CA VAL A 43 5.477 -3.862 0.546 1.00 0.00 C ATOM 648 C VAL A 43 4.965 -2.525 1.042 1.00 0.00 C ATOM 649 O VAL A 43 3.770 -2.343 1.284 1.00 0.00 O ATOM 650 CB VAL A 43 5.750 -3.770 -0.972 1.00 0.00 C ATOM 651 CG1 VAL A 43 4.489 -3.383 -1.738 1.00 0.00 C ATOM 652 CG2 VAL A 43 6.889 -2.809 -1.292 1.00 0.00 C ATOM 0 H VAL A 43 3.560 -4.676 0.661 1.00 0.00 H new ATOM 0 HA VAL A 43 6.408 -4.105 1.058 1.00 0.00 H new ATOM 0 HB VAL A 43 6.059 -4.763 -1.298 1.00 0.00 H new ATOM 0 HG11 VAL A 43 4.713 -3.326 -2.803 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.716 -4.133 -1.569 1.00 0.00 H new ATOM 0 HG13 VAL A 43 4.135 -2.413 -1.390 1.00 0.00 H new ATOM 0 HG21 VAL A 43 7.045 -2.776 -2.370 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.636 -1.812 -0.932 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.801 -3.151 -0.803 1.00 0.00 H new ATOM 662 N TRP A 44 5.887 -1.605 1.174 1.00 0.00 N ATOM 663 CA TRP A 44 5.589 -0.254 1.589 1.00 0.00 C ATOM 664 C TRP A 44 5.839 0.707 0.433 1.00 0.00 C ATOM 665 O TRP A 44 6.894 0.654 -0.203 1.00 0.00 O ATOM 666 CB TRP A 44 6.463 0.135 2.779 1.00 0.00 C ATOM 667 CG TRP A 44 6.114 -0.569 4.052 1.00 0.00 C ATOM 668 CD1 TRP A 44 6.733 -1.664 4.584 1.00 0.00 C ATOM 669 CD2 TRP A 44 5.062 -0.222 4.957 1.00 0.00 C ATOM 670 NE1 TRP A 44 6.132 -2.014 5.768 1.00 0.00 N ATOM 671 CE2 TRP A 44 5.100 -1.147 6.016 1.00 0.00 C ATOM 672 CE3 TRP A 44 4.087 0.781 4.975 1.00 0.00 C ATOM 673 CZ2 TRP A 44 4.208 -1.099 7.082 1.00 0.00 C ATOM 674 CZ3 TRP A 44 3.202 0.827 6.036 1.00 0.00 C ATOM 675 CH2 TRP A 44 3.265 -0.109 7.075 1.00 0.00 C ATOM 0 H TRP A 44 6.877 -1.773 0.995 1.00 0.00 H new ATOM 0 HA TRP A 44 4.541 -0.198 1.885 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.504 -0.075 2.535 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.383 1.210 2.938 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.572 -2.179 4.139 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.409 -2.793 6.366 1.00 0.00 H new ATOM 0 HE3 TRP A 44 4.027 1.505 4.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 4.258 -1.818 7.886 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 2.448 1.600 6.064 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.555 -0.048 7.887 1.00 0.00 H new ATOM 686 N LEU A 45 4.870 1.561 0.144 1.00 0.00 N ATOM 687 CA LEU A 45 5.005 2.518 -0.933 1.00 0.00 C ATOM 688 C LEU A 45 4.803 3.937 -0.426 1.00 0.00 C ATOM 689 O LEU A 45 4.262 4.150 0.663 1.00 0.00 O ATOM 690 CB LEU A 45 3.987 2.220 -2.029 1.00 0.00 C ATOM 691 CG LEU A 45 4.112 0.846 -2.690 1.00 0.00 C ATOM 692 CD1 LEU A 45 2.989 0.634 -3.693 1.00 0.00 C ATOM 693 CD2 LEU A 45 5.464 0.703 -3.378 1.00 0.00 C ATOM 0 H LEU A 45 3.982 1.608 0.643 1.00 0.00 H new ATOM 0 HA LEU A 45 6.013 2.432 -1.338 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.987 2.310 -1.605 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.076 2.984 -2.801 1.00 0.00 H new ATOM 0 HG LEU A 45 4.035 0.085 -1.913 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.093 -0.348 -4.154 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.028 0.695 -3.182 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.039 1.403 -4.463 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.534 -0.281 -3.842 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.566 1.473 -4.143 1.00 0.00 H new ATOM 0 HD23 LEU A 45 6.260 0.814 -2.642 1.00 0.00 H new ATOM 705 N SER A 46 5.236 4.901 -1.225 1.00 0.00 N ATOM 706 CA SER A 46 5.059 6.307 -0.901 1.00 0.00 C ATOM 707 C SER A 46 4.443 7.034 -2.091 1.00 0.00 C ATOM 708 O SER A 46 5.085 7.208 -3.130 1.00 0.00 O ATOM 709 CB SER A 46 6.402 6.940 -0.514 1.00 0.00 C ATOM 710 OG SER A 46 6.250 8.293 -0.108 1.00 0.00 O ATOM 0 H SER A 46 5.716 4.732 -2.109 1.00 0.00 H new ATOM 0 HA SER A 46 4.386 6.395 -0.048 1.00 0.00 H new ATOM 0 HB2 SER A 46 6.855 6.366 0.295 1.00 0.00 H new ATOM 0 HB3 SER A 46 7.085 6.889 -1.362 1.00 0.00 H new ATOM 0 HG SER A 46 7.125 8.663 0.133 1.00 0.00 H new ATOM 716 N ILE A 47 3.192 7.437 -1.940 1.00 0.00 N ATOM 717 CA ILE A 47 2.466 8.107 -3.008 1.00 0.00 C ATOM 718 C ILE A 47 2.999 9.523 -3.217 1.00 0.00 C ATOM 719 O ILE A 47 3.073 10.310 -2.269 1.00 0.00 O ATOM 720 CB ILE A 47 0.955 8.165 -2.702 1.00 0.00 C ATOM 721 CG1 ILE A 47 0.418 6.757 -2.436 1.00 0.00 C ATOM 722 CG2 ILE A 47 0.202 8.818 -3.855 1.00 0.00 C ATOM 723 CD1 ILE A 47 -1.049 6.721 -2.071 1.00 0.00 C ATOM 0 H ILE A 47 2.655 7.311 -1.082 1.00 0.00 H new ATOM 0 HA ILE A 47 2.617 7.529 -3.920 1.00 0.00 H new ATOM 0 HB ILE A 47 0.801 8.770 -1.809 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.577 6.144 -3.323 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.995 6.305 -1.629 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.862 8.851 -3.622 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.572 9.832 -4.003 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.357 8.239 -4.765 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.356 5.689 -1.898 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.213 7.305 -1.166 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.637 7.142 -2.886 1.00 0.00 H new ATOM 735 N PRO A 48 3.390 9.861 -4.458 1.00 0.00 N ATOM 736 CA PRO A 48 3.897 11.192 -4.789 1.00 0.00 C ATOM 737 C PRO A 48 2.809 12.254 -4.680 1.00 0.00 C ATOM 738 O PRO A 48 1.745 12.133 -5.292 1.00 0.00 O ATOM 739 CB PRO A 48 4.382 11.059 -6.239 1.00 0.00 C ATOM 740 CG PRO A 48 4.429 9.592 -6.508 1.00 0.00 C ATOM 741 CD PRO A 48 3.374 8.981 -5.632 1.00 0.00 C ATOM 0 HA PRO A 48 4.684 11.509 -4.105 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.704 11.563 -6.928 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.364 11.514 -6.368 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.234 9.381 -7.560 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.413 9.184 -6.278 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.399 8.970 -6.118 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.611 7.950 -5.370 1.00 0.00 H new ATOM 749 N HIS A 49 3.090 13.293 -3.906 1.00 0.00 N ATOM 750 CA HIS A 49 2.118 14.354 -3.651 1.00 0.00 C ATOM 751 C HIS A 49 1.855 15.160 -4.913 1.00 0.00 C ATOM 752 O HIS A 49 0.786 15.740 -5.078 1.00 0.00 O ATOM 753 CB HIS A 49 2.606 15.292 -2.540 1.00 0.00 C ATOM 754 CG HIS A 49 2.765 14.635 -1.202 1.00 0.00 C ATOM 755 ND1 HIS A 49 2.045 15.012 -0.089 1.00 0.00 N ATOM 756 CD2 HIS A 49 3.589 13.643 -0.791 1.00 0.00 C ATOM 757 CE1 HIS A 49 2.420 14.281 0.944 1.00 0.00 C ATOM 758 NE2 HIS A 49 3.356 13.443 0.545 1.00 0.00 N ATOM 0 H HIS A 49 3.988 13.427 -3.440 1.00 0.00 H new ATOM 0 HA HIS A 49 1.191 13.878 -3.330 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.563 15.721 -2.837 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.903 16.119 -2.444 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.300 13.107 -1.403 1.00 0.00 H new ATOM 0 HE1 HIS A 49 2.026 14.357 1.947 1.00 0.00 H new ATOM 0 HE2 HIS A 49 3.829 12.758 1.134 1.00 0.00 H new ATOM 767 N GLU A 50 2.838 15.187 -5.805 1.00 0.00 N ATOM 768 CA GLU A 50 2.728 15.943 -7.045 1.00 0.00 C ATOM 769 C GLU A 50 1.831 15.241 -8.062 1.00 0.00 C ATOM 770 O GLU A 50 1.416 15.848 -9.050 1.00 0.00 O ATOM 771 CB GLU A 50 4.113 16.207 -7.658 1.00 0.00 C ATOM 772 CG GLU A 50 5.012 14.980 -7.746 1.00 0.00 C ATOM 773 CD GLU A 50 5.859 14.782 -6.505 1.00 0.00 C ATOM 774 OE1 GLU A 50 5.331 14.289 -5.486 1.00 0.00 O ATOM 775 OE2 GLU A 50 7.055 15.131 -6.534 1.00 0.00 O ATOM 0 H GLU A 50 3.723 14.692 -5.691 1.00 0.00 H new ATOM 0 HA GLU A 50 2.268 16.898 -6.792 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.980 16.617 -8.659 1.00 0.00 H new ATOM 0 HB3 GLU A 50 4.618 16.970 -7.066 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.396 14.095 -7.905 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.664 15.075 -8.614 1.00 0.00 H new ATOM 782 N THR A 51 1.529 13.969 -7.831 1.00 0.00 N ATOM 783 CA THR A 51 0.656 13.230 -8.736 1.00 0.00 C ATOM 784 C THR A 51 -0.657 12.853 -8.056 1.00 0.00 C ATOM 785 O THR A 51 -1.709 12.857 -8.687 1.00 0.00 O ATOM 786 CB THR A 51 1.339 11.956 -9.284 1.00 0.00 C ATOM 787 OG1 THR A 51 1.827 11.147 -8.207 1.00 0.00 O ATOM 788 CG2 THR A 51 2.489 12.311 -10.215 1.00 0.00 C ATOM 0 H THR A 51 1.871 13.432 -7.034 1.00 0.00 H new ATOM 0 HA THR A 51 0.444 13.894 -9.574 1.00 0.00 H new ATOM 0 HB THR A 51 0.593 11.395 -9.847 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.349 10.292 -8.198 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.952 11.397 -10.586 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.111 12.893 -11.055 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.229 12.898 -9.671 1.00 0.00 H new ATOM 796 N GLY A 52 -0.589 12.504 -6.775 1.00 0.00 N ATOM 797 CA GLY A 52 -1.785 12.132 -6.039 1.00 0.00 C ATOM 798 C GLY A 52 -2.153 10.679 -6.244 1.00 0.00 C ATOM 799 O GLY A 52 -2.793 10.065 -5.393 1.00 0.00 O ATOM 0 H GLY A 52 0.274 12.472 -6.232 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.629 12.319 -4.977 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.615 12.763 -6.355 1.00 0.00 H new ATOM 803 N PHE A 53 -1.758 10.135 -7.380 1.00 0.00 N ATOM 804 CA PHE A 53 -1.964 8.730 -7.674 1.00 0.00 C ATOM 805 C PHE A 53 -0.622 8.048 -7.890 1.00 0.00 C ATOM 806 O PHE A 53 0.374 8.705 -8.211 1.00 0.00 O ATOM 807 CB PHE A 53 -2.875 8.552 -8.898 1.00 0.00 C ATOM 808 CG PHE A 53 -2.540 9.458 -10.054 1.00 0.00 C ATOM 809 CD1 PHE A 53 -1.429 9.217 -10.851 1.00 0.00 C ATOM 810 CD2 PHE A 53 -3.342 10.554 -10.342 1.00 0.00 C ATOM 811 CE1 PHE A 53 -1.123 10.053 -11.908 1.00 0.00 C ATOM 812 CE2 PHE A 53 -3.040 11.391 -11.398 1.00 0.00 C ATOM 813 CZ PHE A 53 -1.929 11.139 -12.183 1.00 0.00 C ATOM 0 H PHE A 53 -1.287 10.653 -8.122 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.462 8.263 -6.824 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.816 7.517 -9.233 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.907 8.731 -8.598 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.797 8.367 -10.643 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.212 10.754 -9.734 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.254 9.857 -12.518 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -3.671 12.242 -11.611 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.693 11.792 -13.010 1.00 0.00 H new ATOM 823 N VAL A 54 -0.590 6.741 -7.695 1.00 0.00 N ATOM 824 CA VAL A 54 0.637 5.982 -7.845 1.00 0.00 C ATOM 825 C VAL A 54 0.364 4.616 -8.468 1.00 0.00 C ATOM 826 O VAL A 54 -0.650 3.973 -8.171 1.00 0.00 O ATOM 827 CB VAL A 54 1.353 5.806 -6.482 1.00 0.00 C ATOM 828 CG1 VAL A 54 0.507 4.986 -5.516 1.00 0.00 C ATOM 829 CG2 VAL A 54 2.728 5.174 -6.670 1.00 0.00 C ATOM 0 H VAL A 54 -1.402 6.183 -7.432 1.00 0.00 H new ATOM 0 HA VAL A 54 1.290 6.545 -8.512 1.00 0.00 H new ATOM 0 HB VAL A 54 1.489 6.796 -6.047 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.036 4.880 -4.569 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.444 5.491 -5.346 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.323 3.999 -5.941 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.212 5.060 -5.700 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.618 4.196 -7.138 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.339 5.814 -7.307 1.00 0.00 H new ATOM 839 N GLU A 55 1.250 4.202 -9.358 1.00 0.00 N ATOM 840 CA GLU A 55 1.205 2.866 -9.925 1.00 0.00 C ATOM 841 C GLU A 55 2.125 1.958 -9.117 1.00 0.00 C ATOM 842 O GLU A 55 3.258 2.336 -8.817 1.00 0.00 O ATOM 843 CB GLU A 55 1.639 2.870 -11.402 1.00 0.00 C ATOM 844 CG GLU A 55 0.761 3.711 -12.322 1.00 0.00 C ATOM 845 CD GLU A 55 1.014 5.204 -12.207 1.00 0.00 C ATOM 846 OE1 GLU A 55 2.025 5.687 -12.764 1.00 0.00 O ATOM 847 OE2 GLU A 55 0.189 5.903 -11.583 1.00 0.00 O ATOM 0 H GLU A 55 2.016 4.779 -9.706 1.00 0.00 H new ATOM 0 HA GLU A 55 0.179 2.500 -9.881 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.663 3.237 -11.464 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.646 1.843 -11.767 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.929 3.401 -13.353 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.286 3.510 -12.095 1.00 0.00 H new ATOM 854 N CYS A 56 1.644 0.780 -8.748 1.00 0.00 N ATOM 855 CA CYS A 56 2.442 -0.136 -7.947 1.00 0.00 C ATOM 856 C CYS A 56 3.616 -0.672 -8.764 1.00 0.00 C ATOM 857 O CYS A 56 3.462 -1.041 -9.927 1.00 0.00 O ATOM 858 CB CYS A 56 1.581 -1.289 -7.430 1.00 0.00 C ATOM 859 SG CYS A 56 2.465 -2.468 -6.381 1.00 0.00 S ATOM 0 H CYS A 56 0.713 0.438 -8.988 1.00 0.00 H new ATOM 0 HA CYS A 56 2.836 0.410 -7.089 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.743 -0.877 -6.867 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.161 -1.823 -8.282 1.00 0.00 H new ATOM 0 HG CYS A 56 1.641 -2.984 -5.518 1.00 0.00 H new ATOM 865 N GLY A 57 4.790 -0.695 -8.144 1.00 0.00 N ATOM 866 CA GLY A 57 5.984 -1.152 -8.828 1.00 0.00 C ATOM 867 C GLY A 57 5.968 -2.641 -9.109 1.00 0.00 C ATOM 868 O GLY A 57 6.601 -3.105 -10.058 1.00 0.00 O ATOM 0 H GLY A 57 4.936 -0.404 -7.177 1.00 0.00 H new ATOM 0 HA2 GLY A 57 6.088 -0.611 -9.768 1.00 0.00 H new ATOM 0 HA3 GLY A 57 6.858 -0.911 -8.223 1.00 0.00 H new ATOM 872 N TYR A 58 5.250 -3.388 -8.286 1.00 0.00 N ATOM 873 CA TYR A 58 5.150 -4.826 -8.444 1.00 0.00 C ATOM 874 C TYR A 58 4.022 -5.197 -9.392 1.00 0.00 C ATOM 875 O TYR A 58 4.226 -5.895 -10.382 1.00 0.00 O ATOM 876 CB TYR A 58 4.888 -5.484 -7.094 1.00 0.00 C ATOM 877 CG TYR A 58 6.073 -5.506 -6.156 1.00 0.00 C ATOM 878 CD1 TYR A 58 7.028 -6.510 -6.238 1.00 0.00 C ATOM 879 CD2 TYR A 58 6.222 -4.537 -5.174 1.00 0.00 C ATOM 880 CE1 TYR A 58 8.098 -6.550 -5.365 1.00 0.00 C ATOM 881 CE2 TYR A 58 7.292 -4.566 -4.302 1.00 0.00 C ATOM 882 CZ TYR A 58 8.225 -5.573 -4.401 1.00 0.00 C ATOM 883 OH TYR A 58 9.283 -5.610 -3.523 1.00 0.00 O ATOM 0 H TYR A 58 4.724 -3.016 -7.495 1.00 0.00 H new ATOM 0 HA TYR A 58 6.094 -5.179 -8.858 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.066 -4.962 -6.605 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.558 -6.509 -7.264 1.00 0.00 H new ATOM 0 HD1 TYR A 58 6.933 -7.273 -6.997 1.00 0.00 H new ATOM 0 HD2 TYR A 58 5.489 -3.748 -5.091 1.00 0.00 H new ATOM 0 HE1 TYR A 58 8.830 -7.341 -5.437 1.00 0.00 H new ATOM 0 HE2 TYR A 58 7.396 -3.802 -3.546 1.00 0.00 H new ATOM 0 HH TYR A 58 9.225 -4.849 -2.909 1.00 0.00 H new ATOM 893 N CYS A 59 2.829 -4.723 -9.081 1.00 0.00 N ATOM 894 CA CYS A 59 1.642 -5.138 -9.798 1.00 0.00 C ATOM 895 C CYS A 59 0.967 -3.949 -10.473 1.00 0.00 C ATOM 896 O CYS A 59 1.108 -2.815 -10.028 1.00 0.00 O ATOM 897 CB CYS A 59 0.678 -5.841 -8.834 1.00 0.00 C ATOM 898 SG CYS A 59 0.292 -4.892 -7.342 1.00 0.00 S ATOM 0 H CYS A 59 2.659 -4.049 -8.335 1.00 0.00 H new ATOM 0 HA CYS A 59 1.931 -5.838 -10.582 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.250 -6.059 -9.362 1.00 0.00 H new ATOM 0 HB3 CYS A 59 1.110 -6.798 -8.540 1.00 0.00 H new ATOM 0 HG CYS A 59 1.312 -4.152 -7.022 1.00 0.00 H new ATOM 904 N ASP A 60 0.223 -4.230 -11.538 1.00 0.00 N ATOM 905 CA ASP A 60 -0.467 -3.211 -12.322 1.00 0.00 C ATOM 906 C ASP A 60 -1.732 -2.736 -11.596 1.00 0.00 C ATOM 907 O ASP A 60 -2.791 -2.534 -12.192 1.00 0.00 O ATOM 908 CB ASP A 60 -0.800 -3.778 -13.715 1.00 0.00 C ATOM 909 CG ASP A 60 -1.427 -2.761 -14.658 1.00 0.00 C ATOM 910 OD1 ASP A 60 -0.837 -1.676 -14.868 1.00 0.00 O ATOM 911 OD2 ASP A 60 -2.508 -3.058 -15.215 1.00 0.00 O ATOM 0 H ASP A 60 0.081 -5.179 -11.884 1.00 0.00 H new ATOM 0 HA ASP A 60 0.183 -2.345 -12.444 1.00 0.00 H new ATOM 0 HB2 ASP A 60 0.113 -4.165 -14.168 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.481 -4.622 -13.600 1.00 0.00 H new ATOM 916 N ARG A 61 -1.607 -2.573 -10.291 1.00 0.00 N ATOM 917 CA ARG A 61 -2.673 -2.023 -9.468 1.00 0.00 C ATOM 918 C ARG A 61 -2.375 -0.555 -9.198 1.00 0.00 C ATOM 919 O ARG A 61 -1.216 -0.179 -9.008 1.00 0.00 O ATOM 920 CB ARG A 61 -2.778 -2.784 -8.146 1.00 0.00 C ATOM 921 CG ARG A 61 -4.197 -2.936 -7.618 1.00 0.00 C ATOM 922 CD ARG A 61 -4.212 -3.707 -6.307 1.00 0.00 C ATOM 923 NE ARG A 61 -5.556 -4.158 -5.939 1.00 0.00 N ATOM 924 CZ ARG A 61 -5.797 -5.145 -5.073 1.00 0.00 C ATOM 925 NH1 ARG A 61 -4.789 -5.730 -4.437 1.00 0.00 N ATOM 926 NH2 ARG A 61 -7.041 -5.539 -4.832 1.00 0.00 N ATOM 0 H ARG A 61 -0.765 -2.818 -9.771 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.623 -2.121 -9.994 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -2.344 -3.775 -8.276 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -2.178 -2.269 -7.396 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -4.641 -1.952 -7.470 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -4.810 -3.454 -8.356 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -3.552 -4.570 -6.389 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -3.814 -3.076 -5.513 1.00 0.00 H new ATOM 0 HE ARG A 61 -6.354 -3.691 -6.369 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -3.831 -5.425 -4.610 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -4.973 -6.484 -3.775 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -7.821 -5.087 -5.310 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -7.218 -6.294 -4.169 1.00 0.00 H new ATOM 940 N ARG A 62 -3.404 0.268 -9.180 1.00 0.00 N ATOM 941 CA ARG A 62 -3.210 1.700 -9.028 1.00 0.00 C ATOM 942 C ARG A 62 -3.972 2.226 -7.821 1.00 0.00 C ATOM 943 O ARG A 62 -5.103 1.817 -7.555 1.00 0.00 O ATOM 944 CB ARG A 62 -3.652 2.436 -10.296 1.00 0.00 C ATOM 945 CG ARG A 62 -2.977 3.785 -10.480 1.00 0.00 C ATOM 946 CD ARG A 62 -3.372 4.444 -11.790 1.00 0.00 C ATOM 947 NE ARG A 62 -2.402 5.456 -12.199 1.00 0.00 N ATOM 948 CZ ARG A 62 -2.562 6.283 -13.228 1.00 0.00 C ATOM 949 NH1 ARG A 62 -3.691 6.281 -13.929 1.00 0.00 N ATOM 950 NH2 ARG A 62 -1.584 7.115 -13.545 1.00 0.00 N ATOM 0 H ARG A 62 -4.377 -0.025 -9.268 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.148 1.883 -8.868 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.438 1.811 -11.163 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.732 2.580 -10.265 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.243 4.440 -9.650 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -1.895 3.656 -10.451 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -3.457 3.685 -12.568 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.355 4.903 -11.685 1.00 0.00 H new ATOM 0 HE ARG A 62 -1.541 5.534 -11.657 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.445 5.641 -13.680 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -3.803 6.919 -14.716 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -0.720 7.117 -13.003 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -1.694 7.755 -14.332 1.00 0.00 H new ATOM 964 N TYR A 63 -3.334 3.127 -7.093 1.00 0.00 N ATOM 965 CA TYR A 63 -3.935 3.742 -5.918 1.00 0.00 C ATOM 966 C TYR A 63 -4.015 5.249 -6.114 1.00 0.00 C ATOM 967 O TYR A 63 -3.111 5.845 -6.705 1.00 0.00 O ATOM 968 CB TYR A 63 -3.115 3.405 -4.666 1.00 0.00 C ATOM 969 CG TYR A 63 -3.038 1.918 -4.372 1.00 0.00 C ATOM 970 CD1 TYR A 63 -2.042 1.123 -4.935 1.00 0.00 C ATOM 971 CD2 TYR A 63 -3.968 1.307 -3.538 1.00 0.00 C ATOM 972 CE1 TYR A 63 -1.977 -0.235 -4.674 1.00 0.00 C ATOM 973 CE2 TYR A 63 -3.910 -0.050 -3.274 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.913 -0.816 -3.845 1.00 0.00 C ATOM 975 OH TYR A 63 -2.854 -2.168 -3.585 1.00 0.00 O ATOM 0 H TYR A 63 -2.389 3.453 -7.297 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.943 3.350 -5.783 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -2.105 3.796 -4.788 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -3.552 3.914 -3.807 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.308 1.574 -5.586 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -4.749 1.902 -3.088 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.197 -0.836 -5.117 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -4.641 -0.508 -2.624 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.920 -2.436 -3.455 1.00 0.00 H new ATOM 985 N ILE A 64 -5.095 5.864 -5.647 1.00 0.00 N ATOM 986 CA ILE A 64 -5.279 7.296 -5.826 1.00 0.00 C ATOM 987 C ILE A 64 -5.726 7.964 -4.527 1.00 0.00 C ATOM 988 O ILE A 64 -6.552 7.426 -3.790 1.00 0.00 O ATOM 989 CB ILE A 64 -6.301 7.583 -6.950 1.00 0.00 C ATOM 990 CG1 ILE A 64 -6.331 9.079 -7.278 1.00 0.00 C ATOM 991 CG2 ILE A 64 -7.691 7.085 -6.569 1.00 0.00 C ATOM 992 CD1 ILE A 64 -7.198 9.422 -8.473 1.00 0.00 C ATOM 0 H ILE A 64 -5.850 5.397 -5.146 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.315 7.717 -6.113 1.00 0.00 H new ATOM 0 HB ILE A 64 -5.985 7.040 -7.841 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -6.694 9.626 -6.408 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -5.314 9.421 -7.468 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -8.389 7.300 -7.378 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.657 6.009 -6.395 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -8.022 7.589 -5.661 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -7.171 10.498 -8.645 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -6.823 8.904 -9.355 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -8.225 9.112 -8.279 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.156 9.126 -4.239 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.518 9.876 -3.050 1.00 0.00 C ATOM 1006 C HIS A 65 -6.907 10.492 -3.211 1.00 0.00 C ATOM 1007 O HIS A 65 -7.314 10.850 -4.320 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.477 10.971 -2.778 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.690 11.707 -1.491 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -5.180 12.988 -1.475 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -4.451 11.309 -0.217 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -5.229 13.341 -0.202 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -4.797 12.357 0.596 1.00 0.00 N ATOM 0 H HIS A 65 -4.440 9.568 -4.815 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.539 9.194 -2.200 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.485 10.520 -2.767 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.493 11.686 -3.601 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -4.063 10.351 0.097 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.574 14.302 0.150 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -4.737 12.382 1.614 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.619 10.605 -2.094 1.00 0.00 N ATOM 1022 CA GLU A 66 -8.971 11.152 -2.056 1.00 0.00 C ATOM 1023 C GLU A 66 -9.085 12.496 -2.789 1.00 0.00 C ATOM 1024 O GLU A 66 -10.088 12.761 -3.458 1.00 0.00 O ATOM 1025 CB GLU A 66 -9.409 11.317 -0.598 1.00 0.00 C ATOM 1026 CG GLU A 66 -8.413 12.097 0.253 1.00 0.00 C ATOM 1027 CD GLU A 66 -8.955 12.476 1.617 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -9.577 13.552 1.732 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -8.737 11.716 2.582 1.00 0.00 O ATOM 0 H GLU A 66 -7.270 10.316 -1.180 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.625 10.450 -2.574 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -10.373 11.825 -0.572 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -9.557 10.331 -0.158 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.510 11.500 0.382 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.123 13.003 -0.279 1.00 0.00 H new ATOM 1036 N SER A 67 -8.056 13.330 -2.680 1.00 0.00 N ATOM 1037 CA SER A 67 -8.087 14.666 -3.263 1.00 0.00 C ATOM 1038 C SER A 67 -8.191 14.596 -4.784 1.00 0.00 C ATOM 1039 O SER A 67 -8.957 15.339 -5.399 1.00 0.00 O ATOM 1040 CB SER A 67 -6.836 15.452 -2.851 1.00 0.00 C ATOM 1041 OG SER A 67 -6.860 16.782 -3.346 1.00 0.00 O ATOM 0 H SER A 67 -7.189 13.104 -2.192 1.00 0.00 H new ATOM 0 HA SER A 67 -8.970 15.182 -2.886 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.761 15.471 -1.764 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.948 14.942 -3.223 1.00 0.00 H new ATOM 0 HG SER A 67 -6.048 17.251 -3.062 1.00 0.00 H new ATOM 1047 N PHE A 68 -7.442 13.685 -5.390 1.00 0.00 N ATOM 1048 CA PHE A 68 -7.439 13.547 -6.835 1.00 0.00 C ATOM 1049 C PHE A 68 -8.594 12.674 -7.301 1.00 0.00 C ATOM 1050 O PHE A 68 -8.872 12.578 -8.495 1.00 0.00 O ATOM 1051 CB PHE A 68 -6.103 12.982 -7.317 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.006 14.010 -7.358 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -4.342 14.385 -6.200 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -4.642 14.604 -8.557 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -3.338 15.334 -6.238 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -3.640 15.554 -8.599 1.00 0.00 C ATOM 1057 CZ PHE A 68 -2.984 15.917 -7.441 1.00 0.00 C ATOM 0 H PHE A 68 -6.830 13.032 -4.901 1.00 0.00 H new ATOM 0 HA PHE A 68 -7.570 14.537 -7.271 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.803 12.166 -6.660 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.233 12.559 -8.313 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -4.612 13.931 -5.258 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -5.148 14.321 -9.468 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -2.830 15.620 -5.329 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -3.370 16.013 -9.539 1.00 0.00 H new ATOM 0 HZ PHE A 68 -2.196 16.655 -7.474 1.00 0.00 H new ATOM 1067 N ALA A 69 -9.273 12.047 -6.352 1.00 0.00 N ATOM 1068 CA ALA A 69 -10.453 11.252 -6.666 1.00 0.00 C ATOM 1069 C ALA A 69 -11.621 12.169 -7.000 1.00 0.00 C ATOM 1070 O ALA A 69 -12.403 11.896 -7.915 1.00 0.00 O ATOM 1071 CB ALA A 69 -10.806 10.333 -5.510 1.00 0.00 C ATOM 0 H ALA A 69 -9.029 12.072 -5.362 1.00 0.00 H new ATOM 0 HA ALA A 69 -10.235 10.630 -7.534 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -11.690 9.749 -5.766 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -9.971 9.660 -5.312 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -11.010 10.929 -4.621 1.00 0.00 H new