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 65 HIS : no HD1:sc= 1.64 K(o=3,f=-11!) USER MOD Set 1.2: A 67 SER OG : rot -101:sc= 1.36 USER MOD Set 2.1: A 31 CYS SG : rot -104:sc= 0.86 USER MOD Set 2.2: A 40 HIS : no HE2:sc= 0.485 K(o=1.1,f=-9.1!) USER MOD Set 2.3: A 56 CYS SG : rot 180:sc= -0.495 USER MOD Set 2.4: A 63 TYR OH : rot 17:sc= 0.214 USER MOD Single : A 25 SER OG : rot -49:sc= 1.22 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.00868 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= -0.0056 X(o=-0.0056,f=-0.0044) USER MOD Single : A 51 THR OG1 : rot 132:sc= 0.067 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot 180:sc= -0.254 USER MOD ----------------------------------------------------------------- ATOM 351 N VAL A 22 -7.539 1.654 -5.747 1.00 0.00 N ATOM 352 CA VAL A 22 -7.911 1.892 -4.358 1.00 0.00 C ATOM 353 C VAL A 22 -7.821 3.373 -4.026 1.00 0.00 C ATOM 354 O VAL A 22 -6.803 4.010 -4.294 1.00 0.00 O ATOM 355 CB VAL A 22 -7.000 1.105 -3.388 1.00 0.00 C ATOM 356 CG1 VAL A 22 -7.480 1.244 -1.949 1.00 0.00 C ATOM 357 CG2 VAL A 22 -6.922 -0.361 -3.787 1.00 0.00 C ATOM 0 HA VAL A 22 -8.938 1.549 -4.236 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.999 1.531 -3.453 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.820 0.680 -1.289 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.468 2.295 -1.662 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.495 0.856 -1.865 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.275 -0.894 -3.090 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.920 -0.798 -3.763 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.514 -0.443 -4.795 1.00 0.00 H new ATOM 367 N VAL A 23 -8.885 3.920 -3.453 1.00 0.00 N ATOM 368 CA VAL A 23 -8.891 5.314 -3.035 1.00 0.00 C ATOM 369 C VAL A 23 -8.539 5.410 -1.556 1.00 0.00 C ATOM 370 O VAL A 23 -9.235 4.853 -0.704 1.00 0.00 O ATOM 371 CB VAL A 23 -10.259 5.981 -3.286 1.00 0.00 C ATOM 372 CG1 VAL A 23 -10.217 7.460 -2.939 1.00 0.00 C ATOM 373 CG2 VAL A 23 -10.697 5.787 -4.727 1.00 0.00 C ATOM 0 H VAL A 23 -9.754 3.419 -3.267 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.146 5.842 -3.630 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.989 5.499 -2.635 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.194 7.905 -3.125 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.958 7.580 -1.887 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.468 7.957 -3.556 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.664 6.266 -4.881 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.960 6.234 -5.395 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.781 4.722 -4.941 1.00 0.00 H new ATOM 383 N VAL A 24 -7.462 6.112 -1.255 1.00 0.00 N ATOM 384 CA VAL A 24 -6.956 6.197 0.110 1.00 0.00 C ATOM 385 C VAL A 24 -6.816 7.643 0.568 1.00 0.00 C ATOM 386 O VAL A 24 -6.632 8.552 -0.246 1.00 0.00 O ATOM 387 CB VAL A 24 -5.594 5.480 0.248 1.00 0.00 C ATOM 388 CG1 VAL A 24 -5.767 3.966 0.151 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.615 5.984 -0.808 1.00 0.00 C ATOM 0 H VAL A 24 -6.916 6.636 -1.939 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.687 5.699 0.747 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.183 5.709 1.231 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.796 3.482 0.251 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -6.427 3.623 0.948 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.202 3.711 -0.815 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.661 5.468 -0.696 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.019 5.788 -1.801 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.465 7.056 -0.682 1.00 0.00 H new ATOM 399 N SER A 25 -6.939 7.848 1.870 1.00 0.00 N ATOM 400 CA SER A 25 -6.744 9.151 2.468 1.00 0.00 C ATOM 401 C SER A 25 -5.281 9.332 2.868 1.00 0.00 C ATOM 402 O SER A 25 -4.825 10.445 3.157 1.00 0.00 O ATOM 403 CB SER A 25 -7.647 9.277 3.691 1.00 0.00 C ATOM 404 OG SER A 25 -8.990 8.960 3.362 1.00 0.00 O ATOM 0 H SER A 25 -7.177 7.114 2.538 1.00 0.00 H new ATOM 0 HA SER A 25 -7.000 9.927 1.747 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.294 8.611 4.479 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.594 10.292 4.084 1.00 0.00 H new ATOM 0 HG SER A 25 -9.256 9.456 2.560 1.00 0.00 H new ATOM 410 N THR A 26 -4.550 8.227 2.873 1.00 0.00 N ATOM 411 CA THR A 26 -3.156 8.231 3.280 1.00 0.00 C ATOM 412 C THR A 26 -2.227 8.206 2.070 1.00 0.00 C ATOM 413 O THR A 26 -2.520 7.561 1.064 1.00 0.00 O ATOM 414 CB THR A 26 -2.851 7.022 4.187 1.00 0.00 C ATOM 415 OG1 THR A 26 -3.402 5.832 3.608 1.00 0.00 O ATOM 416 CG2 THR A 26 -3.426 7.222 5.580 1.00 0.00 C ATOM 0 H THR A 26 -4.904 7.311 2.597 1.00 0.00 H new ATOM 0 HA THR A 26 -2.980 9.152 3.836 1.00 0.00 H new ATOM 0 HB THR A 26 -1.769 6.926 4.272 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.205 5.065 4.186 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.195 6.354 6.197 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.988 8.113 6.030 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.507 7.343 5.513 1.00 0.00 H new ATOM 424 N TRP A 27 -1.107 8.910 2.172 1.00 0.00 N ATOM 425 CA TRP A 27 -0.131 8.957 1.094 1.00 0.00 C ATOM 426 C TRP A 27 0.725 7.693 1.075 1.00 0.00 C ATOM 427 O TRP A 27 1.174 7.253 0.018 1.00 0.00 O ATOM 428 CB TRP A 27 0.754 10.193 1.235 1.00 0.00 C ATOM 429 CG TRP A 27 0.009 11.482 1.049 1.00 0.00 C ATOM 430 CD1 TRP A 27 -0.508 12.283 2.027 1.00 0.00 C ATOM 431 CD2 TRP A 27 -0.309 12.113 -0.196 1.00 0.00 C ATOM 432 NE1 TRP A 27 -1.119 13.377 1.464 1.00 0.00 N ATOM 433 CE2 TRP A 27 -1.013 13.293 0.102 1.00 0.00 C ATOM 434 CE3 TRP A 27 -0.065 11.797 -1.538 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -1.477 14.154 -0.887 1.00 0.00 C ATOM 436 CZ3 TRP A 27 -0.526 12.654 -2.519 1.00 0.00 C ATOM 437 CH2 TRP A 27 -1.223 13.820 -2.189 1.00 0.00 C ATOM 0 H TRP A 27 -0.852 9.458 2.994 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.671 9.015 0.149 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.217 10.189 2.222 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.560 10.139 0.504 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.446 12.085 3.087 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -1.577 14.130 1.978 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.474 10.899 -1.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.018 15.054 -0.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.345 12.419 -3.558 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.568 14.471 -2.979 1.00 0.00 H new ATOM 448 N LYS A 28 0.957 7.110 2.243 1.00 0.00 N ATOM 449 CA LYS A 28 1.718 5.868 2.320 1.00 0.00 C ATOM 450 C LYS A 28 0.788 4.682 2.482 1.00 0.00 C ATOM 451 O LYS A 28 -0.015 4.631 3.416 1.00 0.00 O ATOM 452 CB LYS A 28 2.724 5.889 3.470 1.00 0.00 C ATOM 453 CG LYS A 28 3.861 6.872 3.278 1.00 0.00 C ATOM 454 CD LYS A 28 5.106 6.406 4.010 1.00 0.00 C ATOM 455 CE LYS A 28 5.639 5.112 3.410 1.00 0.00 C ATOM 456 NZ LYS A 28 6.792 4.577 4.174 1.00 0.00 N ATOM 0 H LYS A 28 0.634 7.471 3.141 1.00 0.00 H new ATOM 0 HA LYS A 28 2.271 5.772 1.385 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.199 6.133 4.394 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.139 4.889 3.594 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.078 6.981 2.215 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.564 7.854 3.645 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.873 7.178 3.958 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.877 6.255 5.065 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.843 4.368 3.388 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.939 5.288 2.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.123 3.696 3.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.563 5.275 4.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.500 4.384 5.153 1.00 0.00 H new ATOM 470 N VAL A 29 0.908 3.725 1.577 1.00 0.00 N ATOM 471 CA VAL A 29 0.067 2.547 1.590 1.00 0.00 C ATOM 472 C VAL A 29 0.917 1.281 1.646 1.00 0.00 C ATOM 473 O VAL A 29 2.032 1.246 1.120 1.00 0.00 O ATOM 474 CB VAL A 29 -0.847 2.500 0.348 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.905 3.592 0.424 1.00 0.00 C ATOM 476 CG2 VAL A 29 -0.030 2.631 -0.934 1.00 0.00 C ATOM 0 H VAL A 29 1.589 3.745 0.817 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.558 2.600 2.481 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.349 1.533 0.331 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.541 3.545 -0.460 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.513 3.448 1.317 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.419 4.567 0.469 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.697 2.595 -1.796 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.505 3.580 -0.929 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.686 1.811 -0.995 1.00 0.00 H new ATOM 486 N ALA A 30 0.390 0.251 2.292 1.00 0.00 N ATOM 487 CA ALA A 30 1.071 -1.032 2.377 1.00 0.00 C ATOM 488 C ALA A 30 0.342 -2.060 1.529 1.00 0.00 C ATOM 489 O ALA A 30 -0.771 -2.470 1.861 1.00 0.00 O ATOM 490 CB ALA A 30 1.161 -1.497 3.823 1.00 0.00 C ATOM 0 H ALA A 30 -0.512 0.280 2.767 1.00 0.00 H new ATOM 0 HA ALA A 30 2.086 -0.917 1.996 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.674 -2.458 3.865 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.717 -0.764 4.407 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.157 -1.603 4.234 1.00 0.00 H new ATOM 496 N CYS A 31 0.962 -2.456 0.430 1.00 0.00 N ATOM 497 CA CYS A 31 0.360 -3.421 -0.478 1.00 0.00 C ATOM 498 C CYS A 31 0.816 -4.828 -0.110 1.00 0.00 C ATOM 499 O CYS A 31 1.924 -5.013 0.392 1.00 0.00 O ATOM 500 CB CYS A 31 0.732 -3.095 -1.931 1.00 0.00 C ATOM 501 SG CYS A 31 -0.106 -4.106 -3.173 1.00 0.00 S ATOM 0 H CYS A 31 1.883 -2.124 0.144 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.725 -3.367 -0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.505 -2.046 -2.123 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.809 -3.215 -2.051 1.00 0.00 H new ATOM 0 HG CYS A 31 0.718 -5.000 -3.633 1.00 0.00 H new ATOM 507 N ASP A 32 -0.034 -5.809 -0.371 1.00 0.00 N ATOM 508 CA ASP A 32 0.234 -7.188 0.012 1.00 0.00 C ATOM 509 C ASP A 32 -0.649 -8.117 -0.806 1.00 0.00 C ATOM 510 O ASP A 32 -1.689 -8.588 -0.340 1.00 0.00 O ATOM 511 CB ASP A 32 -0.015 -7.402 1.512 1.00 0.00 C ATOM 512 CG ASP A 32 0.343 -8.801 1.987 1.00 0.00 C ATOM 513 OD1 ASP A 32 1.530 -9.054 2.271 1.00 0.00 O ATOM 514 OD2 ASP A 32 -0.570 -9.646 2.118 1.00 0.00 O ATOM 0 H ASP A 32 -0.924 -5.674 -0.851 1.00 0.00 H new ATOM 0 HA ASP A 32 1.282 -7.410 -0.187 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.567 -6.674 2.077 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.065 -7.209 1.730 1.00 0.00 H new ATOM 519 N GLY A 33 -0.278 -8.283 -2.064 1.00 0.00 N ATOM 520 CA GLY A 33 -0.979 -9.208 -2.932 1.00 0.00 C ATOM 521 C GLY A 33 -1.909 -8.508 -3.901 1.00 0.00 C ATOM 522 O GLY A 33 -2.706 -7.659 -3.502 1.00 0.00 O ATOM 0 H GLY A 33 0.500 -7.792 -2.503 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.252 -9.796 -3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.553 -9.907 -2.324 1.00 0.00 H new ATOM 591 N HIS A 40 2.223 -11.131 -3.345 1.00 0.00 N ATOM 592 CA HIS A 40 3.524 -10.665 -2.896 1.00 0.00 C ATOM 593 C HIS A 40 3.459 -10.220 -1.440 1.00 0.00 C ATOM 594 O HIS A 40 2.383 -9.894 -0.939 1.00 0.00 O ATOM 595 CB HIS A 40 4.023 -9.516 -3.790 1.00 0.00 C ATOM 596 CG HIS A 40 3.232 -8.243 -3.677 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.454 -7.293 -2.707 1.00 0.00 N ATOM 598 CD2 HIS A 40 2.214 -7.765 -4.441 1.00 0.00 C ATOM 599 CE1 HIS A 40 2.601 -6.290 -2.907 1.00 0.00 C ATOM 600 NE2 HIS A 40 1.819 -6.526 -3.945 1.00 0.00 N ATOM 0 HA HIS A 40 4.231 -11.492 -2.971 1.00 0.00 H new ATOM 0 HB2 HIS A 40 5.063 -9.305 -3.540 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.005 -9.848 -4.828 1.00 0.00 H new ATOM 0 HD1 HIS A 40 4.151 -7.347 -1.964 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.782 -8.266 -5.295 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.555 -5.399 -2.299 1.00 0.00 H new ATOM 608 N PRO A 41 4.610 -10.212 -0.745 1.00 0.00 N ATOM 609 CA PRO A 41 4.691 -9.775 0.653 1.00 0.00 C ATOM 610 C PRO A 41 4.449 -8.274 0.808 1.00 0.00 C ATOM 611 O PRO A 41 4.438 -7.529 -0.177 1.00 0.00 O ATOM 612 CB PRO A 41 6.127 -10.126 1.069 1.00 0.00 C ATOM 613 CG PRO A 41 6.647 -11.027 0.000 1.00 0.00 C ATOM 614 CD PRO A 41 5.922 -10.636 -1.253 1.00 0.00 C ATOM 0 HA PRO A 41 3.929 -10.256 1.266 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.740 -9.229 1.157 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.144 -10.620 2.040 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.724 -10.911 -0.119 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.464 -12.073 0.247 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.432 -9.830 -1.782 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.837 -11.470 -1.949 1.00 0.00 H new ATOM 622 N ARG A 42 4.273 -7.850 2.054 1.00 0.00 N ATOM 623 CA ARG A 42 3.984 -6.458 2.381 1.00 0.00 C ATOM 624 C ARG A 42 5.035 -5.514 1.806 1.00 0.00 C ATOM 625 O ARG A 42 6.223 -5.626 2.109 1.00 0.00 O ATOM 626 CB ARG A 42 3.926 -6.285 3.897 1.00 0.00 C ATOM 627 CG ARG A 42 3.659 -4.855 4.341 1.00 0.00 C ATOM 628 CD ARG A 42 3.919 -4.676 5.827 1.00 0.00 C ATOM 629 NE ARG A 42 3.077 -5.547 6.648 1.00 0.00 N ATOM 630 CZ ARG A 42 3.553 -6.434 7.522 1.00 0.00 C ATOM 631 NH1 ARG A 42 4.865 -6.610 7.645 1.00 0.00 N ATOM 632 NH2 ARG A 42 2.718 -7.142 8.273 1.00 0.00 N ATOM 0 H ARG A 42 4.327 -8.463 2.868 1.00 0.00 H new ATOM 0 HA ARG A 42 3.021 -6.206 1.937 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.146 -6.932 4.298 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.870 -6.619 4.328 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.293 -4.173 3.775 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.626 -4.590 4.117 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.968 -4.885 6.038 1.00 0.00 H new ATOM 0 HD3 ARG A 42 3.740 -3.637 6.102 1.00 0.00 H new ATOM 0 HE ARG A 42 2.065 -5.471 6.545 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.509 -6.066 7.070 1.00 0.00 H new ATOM 0 HH12 ARG A 42 5.228 -7.289 8.314 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.711 -7.008 8.182 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.083 -7.820 8.941 1.00 0.00 H new ATOM 646 N VAL A 43 4.590 -4.588 0.975 1.00 0.00 N ATOM 647 CA VAL A 43 5.460 -3.548 0.455 1.00 0.00 C ATOM 648 C VAL A 43 4.929 -2.187 0.849 1.00 0.00 C ATOM 649 O VAL A 43 3.730 -2.003 1.065 1.00 0.00 O ATOM 650 CB VAL A 43 5.628 -3.628 -1.076 1.00 0.00 C ATOM 651 CG1 VAL A 43 4.302 -3.450 -1.788 1.00 0.00 C ATOM 652 CG2 VAL A 43 6.653 -2.615 -1.585 1.00 0.00 C ATOM 0 H VAL A 43 3.626 -4.535 0.645 1.00 0.00 H new ATOM 0 HA VAL A 43 6.446 -3.702 0.894 1.00 0.00 H new ATOM 0 HB VAL A 43 6.004 -4.626 -1.304 1.00 0.00 H new ATOM 0 HG11 VAL A 43 4.456 -3.512 -2.865 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.613 -4.234 -1.475 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.882 -2.476 -1.537 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.744 -2.702 -2.668 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.327 -1.607 -1.328 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.620 -2.813 -1.123 1.00 0.00 H new ATOM 662 N TRP A 44 5.836 -1.252 0.932 1.00 0.00 N ATOM 663 CA TRP A 44 5.532 0.088 1.381 1.00 0.00 C ATOM 664 C TRP A 44 5.662 1.081 0.233 1.00 0.00 C ATOM 665 O TRP A 44 6.751 1.282 -0.310 1.00 0.00 O ATOM 666 CB TRP A 44 6.475 0.475 2.515 1.00 0.00 C ATOM 667 CG TRP A 44 6.297 -0.350 3.752 1.00 0.00 C ATOM 668 CD1 TRP A 44 7.056 -1.416 4.145 1.00 0.00 C ATOM 669 CD2 TRP A 44 5.289 -0.183 4.755 1.00 0.00 C ATOM 670 NE1 TRP A 44 6.587 -1.916 5.334 1.00 0.00 N ATOM 671 CE2 TRP A 44 5.503 -1.178 5.729 1.00 0.00 C ATOM 672 CE3 TRP A 44 4.230 0.712 4.929 1.00 0.00 C ATOM 673 CZ2 TRP A 44 4.692 -1.305 6.852 1.00 0.00 C ATOM 674 CZ3 TRP A 44 3.428 0.585 6.046 1.00 0.00 C ATOM 675 CH2 TRP A 44 3.664 -0.415 6.996 1.00 0.00 C ATOM 0 H TRP A 44 6.816 -1.396 0.689 1.00 0.00 H new ATOM 0 HA TRP A 44 4.504 0.112 1.742 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.504 0.378 2.169 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.319 1.525 2.763 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.902 -1.808 3.600 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.982 -2.708 5.841 1.00 0.00 H new ATOM 0 HE3 TRP A 44 4.042 1.489 4.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 4.868 -2.079 7.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 2.605 1.269 6.189 1.00 0.00 H new ATOM 0 HH2 TRP A 44 3.021 -0.485 7.861 1.00 0.00 H new ATOM 686 N LEU A 45 4.547 1.687 -0.144 1.00 0.00 N ATOM 687 CA LEU A 45 4.535 2.653 -1.219 1.00 0.00 C ATOM 688 C LEU A 45 4.237 4.044 -0.679 1.00 0.00 C ATOM 689 O LEU A 45 3.680 4.197 0.412 1.00 0.00 O ATOM 690 CB LEU A 45 3.483 2.280 -2.260 1.00 0.00 C ATOM 691 CG LEU A 45 3.614 0.875 -2.852 1.00 0.00 C ATOM 692 CD1 LEU A 45 2.453 0.583 -3.788 1.00 0.00 C ATOM 693 CD2 LEU A 45 4.937 0.719 -3.586 1.00 0.00 C ATOM 0 H LEU A 45 3.636 1.522 0.285 1.00 0.00 H new ATOM 0 HA LEU A 45 5.520 2.651 -1.687 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.497 2.373 -1.805 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.529 3.004 -3.073 1.00 0.00 H new ATOM 0 HG LEU A 45 3.591 0.157 -2.032 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.562 -0.420 -4.200 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.515 0.649 -3.236 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.448 1.310 -4.600 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.008 -0.288 -3.998 1.00 0.00 H new ATOM 0 HD22 LEU A 45 4.992 1.447 -4.395 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.760 0.885 -2.891 1.00 0.00 H new ATOM 705 N SER A 46 4.608 5.045 -1.453 1.00 0.00 N ATOM 706 CA SER A 46 4.340 6.432 -1.105 1.00 0.00 C ATOM 707 C SER A 46 3.829 7.175 -2.335 1.00 0.00 C ATOM 708 O SER A 46 4.548 7.324 -3.326 1.00 0.00 O ATOM 709 CB SER A 46 5.604 7.108 -0.551 1.00 0.00 C ATOM 710 OG SER A 46 5.331 8.419 -0.074 1.00 0.00 O ATOM 0 H SER A 46 5.102 4.924 -2.337 1.00 0.00 H new ATOM 0 HA SER A 46 3.577 6.462 -0.327 1.00 0.00 H new ATOM 0 HB2 SER A 46 6.015 6.504 0.258 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.364 7.155 -1.331 1.00 0.00 H new ATOM 0 HG SER A 46 6.156 8.819 0.273 1.00 0.00 H new ATOM 716 N ILE A 47 2.583 7.619 -2.269 1.00 0.00 N ATOM 717 CA ILE A 47 1.942 8.300 -3.389 1.00 0.00 C ATOM 718 C ILE A 47 2.617 9.639 -3.679 1.00 0.00 C ATOM 719 O ILE A 47 2.747 10.485 -2.788 1.00 0.00 O ATOM 720 CB ILE A 47 0.438 8.540 -3.113 1.00 0.00 C ATOM 721 CG1 ILE A 47 -0.283 7.209 -2.859 1.00 0.00 C ATOM 722 CG2 ILE A 47 -0.212 9.286 -4.273 1.00 0.00 C ATOM 723 CD1 ILE A 47 -1.755 7.364 -2.541 1.00 0.00 C ATOM 0 H ILE A 47 1.990 7.520 -1.445 1.00 0.00 H new ATOM 0 HA ILE A 47 2.046 7.650 -4.258 1.00 0.00 H new ATOM 0 HB ILE A 47 0.351 9.156 -2.218 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.175 6.574 -3.739 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.206 6.693 -2.032 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.269 9.444 -4.058 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.279 10.250 -4.406 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.112 8.698 -5.185 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -2.197 6.382 -2.374 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.871 7.972 -1.644 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.258 7.851 -3.376 1.00 0.00 H new ATOM 735 N PRO A 48 3.077 9.831 -4.923 1.00 0.00 N ATOM 736 CA PRO A 48 3.670 11.092 -5.362 1.00 0.00 C ATOM 737 C PRO A 48 2.666 12.236 -5.290 1.00 0.00 C ATOM 738 O PRO A 48 1.560 12.146 -5.826 1.00 0.00 O ATOM 739 CB PRO A 48 4.088 10.820 -6.814 1.00 0.00 C ATOM 740 CG PRO A 48 4.128 9.336 -6.935 1.00 0.00 C ATOM 741 CD PRO A 48 3.076 8.825 -5.996 1.00 0.00 C ATOM 0 HA PRO A 48 4.505 11.397 -4.732 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.377 11.254 -7.517 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.061 11.260 -7.033 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.926 9.021 -7.959 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.111 8.948 -6.670 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.102 8.752 -6.481 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.319 7.832 -5.619 1.00 0.00 H new ATOM 749 N HIS A 49 3.060 13.313 -4.625 1.00 0.00 N ATOM 750 CA HIS A 49 2.170 14.440 -4.387 1.00 0.00 C ATOM 751 C HIS A 49 1.892 15.210 -5.674 1.00 0.00 C ATOM 752 O HIS A 49 0.865 15.875 -5.796 1.00 0.00 O ATOM 753 CB HIS A 49 2.762 15.389 -3.339 1.00 0.00 C ATOM 754 CG HIS A 49 2.902 14.786 -1.975 1.00 0.00 C ATOM 755 ND1 HIS A 49 2.164 15.208 -0.892 1.00 0.00 N ATOM 756 CD2 HIS A 49 3.717 13.809 -1.512 1.00 0.00 C ATOM 757 CE1 HIS A 49 2.518 14.521 0.175 1.00 0.00 C ATOM 758 NE2 HIS A 49 3.459 13.664 -0.173 1.00 0.00 N ATOM 0 H HIS A 49 3.997 13.430 -4.239 1.00 0.00 H new ATOM 0 HA HIS A 49 1.229 14.036 -4.014 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.743 15.722 -3.679 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.131 16.275 -3.269 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.437 13.248 -2.090 1.00 0.00 H new ATOM 0 HE1 HIS A 49 2.107 14.639 1.167 1.00 0.00 H new ATOM 0 HE2 HIS A 49 3.919 13.002 0.452 1.00 0.00 H new ATOM 767 N GLU A 50 2.807 15.115 -6.633 1.00 0.00 N ATOM 768 CA GLU A 50 2.671 15.835 -7.894 1.00 0.00 C ATOM 769 C GLU A 50 1.688 15.136 -8.831 1.00 0.00 C ATOM 770 O GLU A 50 1.165 15.750 -9.760 1.00 0.00 O ATOM 771 CB GLU A 50 4.033 16.012 -8.591 1.00 0.00 C ATOM 772 CG GLU A 50 4.800 14.716 -8.822 1.00 0.00 C ATOM 773 CD GLU A 50 5.668 14.331 -7.643 1.00 0.00 C ATOM 774 OE1 GLU A 50 5.128 13.837 -6.638 1.00 0.00 O ATOM 775 OE2 GLU A 50 6.900 14.523 -7.720 1.00 0.00 O ATOM 0 H GLU A 50 3.651 14.546 -6.561 1.00 0.00 H new ATOM 0 HA GLU A 50 2.277 16.823 -7.656 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.874 16.501 -9.552 1.00 0.00 H new ATOM 0 HB3 GLU A 50 4.649 16.682 -7.991 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.093 13.912 -9.025 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.425 14.822 -9.709 1.00 0.00 H new ATOM 782 N THR A 51 1.436 13.856 -8.591 1.00 0.00 N ATOM 783 CA THR A 51 0.505 13.109 -9.420 1.00 0.00 C ATOM 784 C THR A 51 -0.840 12.945 -8.717 1.00 0.00 C ATOM 785 O THR A 51 -1.890 13.218 -9.299 1.00 0.00 O ATOM 786 CB THR A 51 1.064 11.721 -9.795 1.00 0.00 C ATOM 787 OG1 THR A 51 1.462 11.016 -8.612 1.00 0.00 O ATOM 788 CG2 THR A 51 2.253 11.849 -10.736 1.00 0.00 C ATOM 0 H THR A 51 1.860 13.319 -7.835 1.00 0.00 H new ATOM 0 HA THR A 51 0.363 13.682 -10.336 1.00 0.00 H new ATOM 0 HB THR A 51 0.277 11.165 -10.304 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.103 10.105 -8.638 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.628 10.856 -10.985 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.942 12.359 -11.648 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.041 12.424 -10.250 1.00 0.00 H new ATOM 796 N GLY A 52 -0.795 12.523 -7.460 1.00 0.00 N ATOM 797 CA GLY A 52 -2.011 12.268 -6.715 1.00 0.00 C ATOM 798 C GLY A 52 -2.386 10.802 -6.749 1.00 0.00 C ATOM 799 O GLY A 52 -3.410 10.395 -6.198 1.00 0.00 O ATOM 0 H GLY A 52 0.067 12.352 -6.942 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.879 12.587 -5.681 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.825 12.862 -7.130 1.00 0.00 H new ATOM 803 N PHE A 53 -1.539 10.007 -7.393 1.00 0.00 N ATOM 804 CA PHE A 53 -1.770 8.578 -7.523 1.00 0.00 C ATOM 805 C PHE A 53 -0.449 7.851 -7.732 1.00 0.00 C ATOM 806 O PHE A 53 0.526 8.448 -8.197 1.00 0.00 O ATOM 807 CB PHE A 53 -2.724 8.286 -8.688 1.00 0.00 C ATOM 808 CG PHE A 53 -2.205 8.696 -10.043 1.00 0.00 C ATOM 809 CD1 PHE A 53 -2.365 9.995 -10.498 1.00 0.00 C ATOM 810 CD2 PHE A 53 -1.565 7.778 -10.860 1.00 0.00 C ATOM 811 CE1 PHE A 53 -1.894 10.372 -11.739 1.00 0.00 C ATOM 812 CE2 PHE A 53 -1.093 8.148 -12.104 1.00 0.00 C ATOM 813 CZ PHE A 53 -1.258 9.447 -12.544 1.00 0.00 C ATOM 0 H PHE A 53 -0.680 10.334 -7.836 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.231 8.219 -6.603 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.940 7.218 -8.704 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.668 8.799 -8.505 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.864 10.721 -9.874 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.434 6.761 -10.520 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.022 11.389 -12.080 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.596 7.423 -12.732 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.890 9.739 -13.516 1.00 0.00 H new ATOM 823 N VAL A 54 -0.417 6.574 -7.387 1.00 0.00 N ATOM 824 CA VAL A 54 0.776 5.766 -7.575 1.00 0.00 C ATOM 825 C VAL A 54 0.406 4.389 -8.119 1.00 0.00 C ATOM 826 O VAL A 54 -0.607 3.802 -7.728 1.00 0.00 O ATOM 827 CB VAL A 54 1.585 5.614 -6.260 1.00 0.00 C ATOM 828 CG1 VAL A 54 0.811 4.824 -5.216 1.00 0.00 C ATOM 829 CG2 VAL A 54 2.935 4.965 -6.523 1.00 0.00 C ATOM 0 H VAL A 54 -1.205 6.074 -6.975 1.00 0.00 H new ATOM 0 HA VAL A 54 1.407 6.283 -8.298 1.00 0.00 H new ATOM 0 HB VAL A 54 1.754 6.616 -5.865 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.408 4.738 -4.308 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.122 5.339 -4.988 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.591 3.829 -5.602 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.482 4.870 -5.585 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.785 3.977 -6.957 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.507 5.583 -7.216 1.00 0.00 H new ATOM 839 N GLU A 55 1.215 3.893 -9.042 1.00 0.00 N ATOM 840 CA GLU A 55 1.019 2.566 -9.601 1.00 0.00 C ATOM 841 C GLU A 55 2.090 1.623 -9.067 1.00 0.00 C ATOM 842 O GLU A 55 3.279 1.946 -9.093 1.00 0.00 O ATOM 843 CB GLU A 55 1.060 2.625 -11.130 1.00 0.00 C ATOM 844 CG GLU A 55 -0.071 3.451 -11.728 1.00 0.00 C ATOM 845 CD GLU A 55 -0.034 3.494 -13.241 1.00 0.00 C ATOM 846 OE1 GLU A 55 -0.122 2.420 -13.874 1.00 0.00 O ATOM 847 OE2 GLU A 55 0.077 4.600 -13.806 1.00 0.00 O ATOM 0 H GLU A 55 2.018 4.394 -9.421 1.00 0.00 H new ATOM 0 HA GLU A 55 0.041 2.189 -9.303 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.015 3.046 -11.446 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.011 1.611 -11.528 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -1.026 3.037 -11.405 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.016 4.468 -11.339 1.00 0.00 H new ATOM 854 N CYS A 56 1.660 0.474 -8.564 1.00 0.00 N ATOM 855 CA CYS A 56 2.568 -0.483 -7.948 1.00 0.00 C ATOM 856 C CYS A 56 3.446 -1.155 -9.001 1.00 0.00 C ATOM 857 O CYS A 56 3.055 -1.292 -10.160 1.00 0.00 O ATOM 858 CB CYS A 56 1.768 -1.539 -7.175 1.00 0.00 C ATOM 859 SG CYS A 56 2.773 -2.665 -6.175 1.00 0.00 S ATOM 0 H CYS A 56 0.683 0.181 -8.571 1.00 0.00 H new ATOM 0 HA CYS A 56 3.217 0.053 -7.255 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.057 -1.032 -6.523 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.186 -2.126 -7.885 1.00 0.00 H new ATOM 0 HG CYS A 56 1.998 -3.512 -5.565 1.00 0.00 H new ATOM 865 N GLY A 57 4.643 -1.558 -8.592 1.00 0.00 N ATOM 866 CA GLY A 57 5.525 -2.281 -9.485 1.00 0.00 C ATOM 867 C GLY A 57 5.389 -3.782 -9.321 1.00 0.00 C ATOM 868 O GLY A 57 5.758 -4.551 -10.208 1.00 0.00 O ATOM 0 H GLY A 57 5.018 -1.396 -7.657 1.00 0.00 H new ATOM 0 HA2 GLY A 57 5.302 -2.007 -10.516 1.00 0.00 H new ATOM 0 HA3 GLY A 57 6.557 -1.987 -9.293 1.00 0.00 H new ATOM 872 N TYR A 58 4.849 -4.199 -8.182 1.00 0.00 N ATOM 873 CA TYR A 58 4.657 -5.610 -7.896 1.00 0.00 C ATOM 874 C TYR A 58 3.411 -6.140 -8.590 1.00 0.00 C ATOM 875 O TYR A 58 3.340 -7.312 -8.952 1.00 0.00 O ATOM 876 CB TYR A 58 4.544 -5.828 -6.388 1.00 0.00 C ATOM 877 CG TYR A 58 5.872 -5.880 -5.669 1.00 0.00 C ATOM 878 CD1 TYR A 58 6.549 -4.717 -5.318 1.00 0.00 C ATOM 879 CD2 TYR A 58 6.444 -7.101 -5.334 1.00 0.00 C ATOM 880 CE1 TYR A 58 7.762 -4.772 -4.655 1.00 0.00 C ATOM 881 CE2 TYR A 58 7.654 -7.164 -4.673 1.00 0.00 C ATOM 882 CZ TYR A 58 8.310 -5.999 -4.337 1.00 0.00 C ATOM 883 OH TYR A 58 9.518 -6.063 -3.678 1.00 0.00 O ATOM 0 H TYR A 58 4.536 -3.574 -7.440 1.00 0.00 H new ATOM 0 HA TYR A 58 5.521 -6.156 -8.275 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.943 -5.026 -5.960 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.008 -6.760 -6.206 1.00 0.00 H new ATOM 0 HD1 TYR A 58 6.122 -3.757 -5.567 1.00 0.00 H new ATOM 0 HD2 TYR A 58 5.933 -8.016 -5.595 1.00 0.00 H new ATOM 0 HE1 TYR A 58 8.277 -3.861 -4.388 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.085 -8.122 -4.420 1.00 0.00 H new ATOM 0 HH TYR A 58 9.760 -7.001 -3.530 1.00 0.00 H new ATOM 893 N CYS A 59 2.429 -5.266 -8.767 1.00 0.00 N ATOM 894 CA CYS A 59 1.172 -5.641 -9.394 1.00 0.00 C ATOM 895 C CYS A 59 0.500 -4.398 -9.965 1.00 0.00 C ATOM 896 O CYS A 59 0.922 -3.280 -9.677 1.00 0.00 O ATOM 897 CB CYS A 59 0.265 -6.334 -8.368 1.00 0.00 C ATOM 898 SG CYS A 59 -1.280 -6.996 -9.040 1.00 0.00 S ATOM 0 H CYS A 59 2.481 -4.288 -8.483 1.00 0.00 H new ATOM 0 HA CYS A 59 1.360 -6.340 -10.209 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.821 -7.149 -7.905 1.00 0.00 H new ATOM 0 HB3 CYS A 59 0.025 -5.623 -7.578 1.00 0.00 H new ATOM 0 HG CYS A 59 -1.962 -7.559 -8.087 1.00 0.00 H new ATOM 904 N ASP A 60 -0.549 -4.592 -10.754 1.00 0.00 N ATOM 905 CA ASP A 60 -1.263 -3.490 -11.390 1.00 0.00 C ATOM 906 C ASP A 60 -2.173 -2.761 -10.400 1.00 0.00 C ATOM 907 O ASP A 60 -3.235 -2.256 -10.764 1.00 0.00 O ATOM 908 CB ASP A 60 -2.078 -3.995 -12.585 1.00 0.00 C ATOM 909 CG ASP A 60 -1.227 -4.213 -13.827 1.00 0.00 C ATOM 910 OD1 ASP A 60 -0.567 -5.269 -13.933 1.00 0.00 O ATOM 911 OD2 ASP A 60 -1.209 -3.318 -14.703 1.00 0.00 O ATOM 0 H ASP A 60 -0.928 -5.514 -10.971 1.00 0.00 H new ATOM 0 HA ASP A 60 -0.517 -2.778 -11.745 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -2.567 -4.931 -12.316 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -2.866 -3.277 -12.811 1.00 0.00 H new ATOM 916 N ARG A 61 -1.738 -2.700 -9.150 1.00 0.00 N ATOM 917 CA ARG A 61 -2.441 -1.954 -8.120 1.00 0.00 C ATOM 918 C ARG A 61 -2.259 -0.460 -8.328 1.00 0.00 C ATOM 919 O ARG A 61 -1.134 0.039 -8.378 1.00 0.00 O ATOM 920 CB ARG A 61 -1.933 -2.348 -6.733 1.00 0.00 C ATOM 921 CG ARG A 61 -2.710 -3.479 -6.087 1.00 0.00 C ATOM 922 CD ARG A 61 -3.955 -2.962 -5.380 1.00 0.00 C ATOM 923 NE ARG A 61 -4.755 -4.045 -4.814 1.00 0.00 N ATOM 924 CZ ARG A 61 -4.395 -4.776 -3.758 1.00 0.00 C ATOM 925 NH1 ARG A 61 -3.278 -4.499 -3.096 1.00 0.00 N ATOM 926 NH2 ARG A 61 -5.173 -5.767 -3.345 1.00 0.00 N ATOM 0 H ARG A 61 -0.891 -3.165 -8.823 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.502 -2.195 -8.190 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -0.886 -2.639 -6.811 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -1.974 -1.475 -6.081 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.996 -4.207 -6.846 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -2.073 -3.999 -5.372 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -3.662 -2.275 -4.586 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -4.562 -2.394 -6.085 1.00 0.00 H new ATOM 0 HE ARG A 61 -5.649 -4.257 -5.256 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -2.688 -3.722 -3.394 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -3.010 -5.063 -2.289 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -6.045 -5.969 -3.835 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -4.900 -6.327 -2.538 1.00 0.00 H new ATOM 940 N ARG A 62 -3.368 0.244 -8.446 1.00 0.00 N ATOM 941 CA ARG A 62 -3.344 1.680 -8.642 1.00 0.00 C ATOM 942 C ARG A 62 -3.968 2.373 -7.442 1.00 0.00 C ATOM 943 O ARG A 62 -5.164 2.233 -7.186 1.00 0.00 O ATOM 944 CB ARG A 62 -4.087 2.055 -9.926 1.00 0.00 C ATOM 945 CG ARG A 62 -4.049 3.542 -10.245 1.00 0.00 C ATOM 946 CD ARG A 62 -4.686 3.835 -11.594 1.00 0.00 C ATOM 947 NE ARG A 62 -4.029 3.102 -12.674 1.00 0.00 N ATOM 948 CZ ARG A 62 -3.627 3.655 -13.818 1.00 0.00 C ATOM 949 NH1 ARG A 62 -3.804 4.955 -14.037 1.00 0.00 N ATOM 950 NH2 ARG A 62 -3.038 2.907 -14.742 1.00 0.00 N ATOM 0 H ARG A 62 -4.304 -0.160 -8.409 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.309 2.008 -8.739 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.654 1.503 -10.760 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -5.126 1.738 -9.839 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -4.572 4.097 -9.466 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -3.016 3.890 -10.245 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -5.742 3.568 -11.563 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.634 4.905 -11.796 1.00 0.00 H new ATOM 0 HE ARG A 62 -3.868 2.103 -12.544 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.250 5.536 -13.327 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -3.494 5.371 -14.915 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -2.894 1.911 -14.576 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.729 3.328 -15.618 1.00 0.00 H new ATOM 964 N TYR A 63 -3.159 3.102 -6.695 1.00 0.00 N ATOM 965 CA TYR A 63 -3.635 3.786 -5.504 1.00 0.00 C ATOM 966 C TYR A 63 -3.875 5.259 -5.793 1.00 0.00 C ATOM 967 O TYR A 63 -2.968 5.980 -6.206 1.00 0.00 O ATOM 968 CB TYR A 63 -2.644 3.618 -4.352 1.00 0.00 C ATOM 969 CG TYR A 63 -2.595 2.204 -3.810 1.00 0.00 C ATOM 970 CD1 TYR A 63 -1.778 1.238 -4.385 1.00 0.00 C ATOM 971 CD2 TYR A 63 -3.379 1.835 -2.725 1.00 0.00 C ATOM 972 CE1 TYR A 63 -1.748 -0.055 -3.893 1.00 0.00 C ATOM 973 CE2 TYR A 63 -3.355 0.545 -2.230 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.535 -0.396 -2.814 1.00 0.00 C ATOM 975 OH TYR A 63 -2.510 -1.686 -2.330 1.00 0.00 O ATOM 0 H TYR A 63 -2.167 3.236 -6.892 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.582 3.336 -5.207 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -1.649 3.905 -4.692 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.914 4.300 -3.546 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.157 1.500 -5.229 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -4.019 2.570 -2.259 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.110 -0.795 -4.353 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -3.976 0.275 -1.389 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.714 -2.147 -2.667 1.00 0.00 H new ATOM 985 N ILE A 64 -5.109 5.685 -5.588 1.00 0.00 N ATOM 986 CA ILE A 64 -5.503 7.057 -5.834 1.00 0.00 C ATOM 987 C ILE A 64 -5.758 7.755 -4.510 1.00 0.00 C ATOM 988 O ILE A 64 -6.540 7.271 -3.691 1.00 0.00 O ATOM 989 CB ILE A 64 -6.798 7.131 -6.682 1.00 0.00 C ATOM 990 CG1 ILE A 64 -6.696 6.250 -7.934 1.00 0.00 C ATOM 991 CG2 ILE A 64 -7.099 8.572 -7.068 1.00 0.00 C ATOM 992 CD1 ILE A 64 -5.649 6.700 -8.930 1.00 0.00 C ATOM 0 H ILE A 64 -5.863 5.089 -5.247 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.695 7.543 -6.381 1.00 0.00 H new ATOM 0 HB ILE A 64 -7.619 6.752 -6.073 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -6.473 5.228 -7.627 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -7.667 6.230 -8.429 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -8.012 8.606 -7.663 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.231 9.170 -6.166 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -6.270 8.973 -7.651 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -5.644 6.022 -9.784 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -5.880 7.710 -9.270 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -4.668 6.692 -8.455 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.100 8.878 -4.284 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.370 9.658 -3.095 1.00 0.00 C ATOM 1006 C HIS A 65 -6.681 10.412 -3.292 1.00 0.00 C ATOM 1007 O HIS A 65 -6.923 10.971 -4.365 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.222 10.627 -2.801 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.350 11.317 -1.477 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -5.009 12.511 -1.359 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -3.890 10.945 -0.260 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -4.938 12.846 -0.085 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -4.270 11.926 0.623 1.00 0.00 N ATOM 0 H HIS A 65 -4.385 9.264 -4.900 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.457 8.992 -2.237 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.279 10.081 -2.828 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.178 11.377 -3.591 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.332 10.050 -0.028 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.364 13.746 0.333 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -4.080 11.949 1.625 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.521 10.423 -2.264 1.00 0.00 N ATOM 1022 CA GLU A 66 -8.863 10.976 -2.370 1.00 0.00 C ATOM 1023 C GLU A 66 -8.865 12.455 -2.754 1.00 0.00 C ATOM 1024 O GLU A 66 -9.887 12.979 -3.190 1.00 0.00 O ATOM 1025 CB GLU A 66 -9.614 10.788 -1.055 1.00 0.00 C ATOM 1026 CG GLU A 66 -8.960 11.472 0.132 1.00 0.00 C ATOM 1027 CD GLU A 66 -9.935 11.709 1.265 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -10.307 10.736 1.949 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -10.342 12.872 1.471 1.00 0.00 O ATOM 0 H GLU A 66 -7.293 10.052 -1.342 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.365 10.432 -3.170 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -10.628 11.172 -1.169 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -9.698 9.722 -0.846 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -8.132 10.861 0.490 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.538 12.425 -0.187 1.00 0.00 H new ATOM 1036 N SER A 67 -7.734 13.132 -2.599 1.00 0.00 N ATOM 1037 CA SER A 67 -7.659 14.543 -2.945 1.00 0.00 C ATOM 1038 C SER A 67 -7.731 14.716 -4.462 1.00 0.00 C ATOM 1039 O SER A 67 -8.391 15.622 -4.971 1.00 0.00 O ATOM 1040 CB SER A 67 -6.376 15.168 -2.374 1.00 0.00 C ATOM 1041 OG SER A 67 -5.215 14.630 -2.989 1.00 0.00 O ATOM 0 H SER A 67 -6.867 12.732 -2.240 1.00 0.00 H new ATOM 0 HA SER A 67 -8.509 15.063 -2.503 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.400 16.248 -2.521 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.333 14.994 -1.299 1.00 0.00 H new ATOM 0 HG SER A 67 -4.813 13.959 -2.398 1.00 0.00 H new ATOM 1047 N PHE A 68 -7.087 13.802 -5.175 1.00 0.00 N ATOM 1048 CA PHE A 68 -7.081 13.820 -6.628 1.00 0.00 C ATOM 1049 C PHE A 68 -8.385 13.229 -7.157 1.00 0.00 C ATOM 1050 O PHE A 68 -8.803 13.503 -8.281 1.00 0.00 O ATOM 1051 CB PHE A 68 -5.874 13.030 -7.147 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.706 13.071 -8.640 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -5.254 14.221 -9.267 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -5.989 11.956 -9.415 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -5.093 14.259 -10.638 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -5.831 11.989 -10.787 1.00 0.00 C ATOM 1057 CZ PHE A 68 -5.380 13.142 -11.400 1.00 0.00 C ATOM 0 H PHE A 68 -6.558 13.033 -4.764 1.00 0.00 H new ATOM 0 HA PHE A 68 -7.001 14.848 -6.982 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -4.970 13.421 -6.680 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -5.971 11.991 -6.832 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -5.025 15.097 -8.677 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -6.337 11.051 -8.940 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -4.743 15.162 -11.115 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -6.060 11.115 -11.379 1.00 0.00 H new ATOM 0 HZ PHE A 68 -5.252 13.171 -12.472 1.00 0.00 H new ATOM 1067 N ALA A 69 -9.043 12.449 -6.311 1.00 0.00 N ATOM 1068 CA ALA A 69 -10.269 11.762 -6.694 1.00 0.00 C ATOM 1069 C ALA A 69 -11.499 12.590 -6.334 1.00 0.00 C ATOM 1070 O ALA A 69 -12.633 12.170 -6.556 1.00 0.00 O ATOM 1071 CB ALA A 69 -10.336 10.393 -6.030 1.00 0.00 C ATOM 0 H ALA A 69 -8.747 12.275 -5.350 1.00 0.00 H new ATOM 0 HA ALA A 69 -10.259 11.628 -7.776 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -11.257 9.890 -6.325 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -9.480 9.795 -6.343 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -10.319 10.513 -4.947 1.00 0.00 H new