USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 466 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 48 CYS SG : rot -129:sc= -0.789 USER MOD Set 1.2: A 51 CYS SG : rot -123:sc= 0.858 USER MOD Set 1.3: A 70 CYS SG : rot 161:sc= 0.723 USER MOD Set 1.4: A 73 CYS SG : rot -61:sc= 1.96 USER MOD Set 2.1: A 31 CYS SG : rot 69:sc= -0.869 USER MOD Set 2.2: A 34 CYS SG : rot -59:sc= 2.13 USER MOD Set 2.3: A 84 CYS SG : rot 142:sc= -4.79! USER MOD Set 2.4: A 87 CYS SG : rot -137:sc= 0.712 USER MOD Single : A 28 MET CE :methyl -133:sc= -0.651 (180deg=-1.61) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.123 X(o=-0.12,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -0.382 K(o=-0.38,f=-5!) USER MOD Single : A 43 THR OG1 : rot -55:sc= 0.0694 USER MOD Single : A 44 LYS NZ :NH3+ 149:sc= -0.143 (180deg=-1.29!) USER MOD Single : A 46 GLN : amide:sc= -1.38 K(o=-1.4,f=-7.7!) USER MOD Single : A 47 HIS : no HD1:sc= -0.0293 X(o=-0.029,f=-0.011) USER MOD Single : A 49 HIS : no HD1:sc= -0.045 X(o=-0.045,f=-0.013) USER MOD Single : A 50 TYR OH : rot 180:sc= 0.0329 USER MOD Single : A 54 SER OG : rot -90:sc= -0.535 USER MOD Single : A 56 MET CE :methyl -118:sc= -2.62 (180deg=-4.38!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc=-0.000164 F(o=-1.9!,f=-0.00016) USER MOD Single : A 61 THR OG1 : rot -93:sc= 0.347 USER MOD Single : A 66 MET CE :methyl -119:sc= -1.28 (180deg=-2.92!) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 78 SER OG : rot 180:sc= -0.0718 USER MOD Single : A 82 SER OG : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= -2.25 K(o=-2.3,f=-2.9!) USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 381 N MET A 28 19.231 22.584 -9.490 1.00 0.00 N ATOM 382 CA MET A 28 18.577 21.281 -9.534 1.00 0.00 C ATOM 383 C MET A 28 18.866 20.573 -10.854 1.00 0.00 C ATOM 384 O MET A 28 18.574 21.098 -11.928 1.00 0.00 O ATOM 385 CB MET A 28 17.067 21.438 -9.346 1.00 0.00 C ATOM 386 CG MET A 28 16.656 21.672 -7.901 1.00 0.00 C ATOM 387 SD MET A 28 16.309 20.137 -7.021 1.00 0.00 S ATOM 388 CE MET A 28 17.859 19.882 -6.160 1.00 0.00 C ATOM 0 HA MET A 28 18.976 20.674 -8.721 1.00 0.00 H new ATOM 0 HB2 MET A 28 16.718 22.273 -9.954 1.00 0.00 H new ATOM 0 HB3 MET A 28 16.568 20.543 -9.717 1.00 0.00 H new ATOM 0 HG2 MET A 28 17.450 22.211 -7.384 1.00 0.00 H new ATOM 0 HG3 MET A 28 15.771 22.308 -7.877 1.00 0.00 H new ATOM 0 HE1 MET A 28 18.180 18.848 -6.287 1.00 0.00 H new ATOM 0 HE2 MET A 28 18.617 20.550 -6.570 1.00 0.00 H new ATOM 0 HE3 MET A 28 17.725 20.093 -5.099 1.00 0.00 H new ATOM 398 N ASP A 29 19.441 19.378 -10.765 1.00 0.00 N ATOM 399 CA ASP A 29 19.768 18.597 -11.953 1.00 0.00 C ATOM 400 C ASP A 29 19.695 17.102 -11.657 1.00 0.00 C ATOM 401 O ASP A 29 19.426 16.694 -10.527 1.00 0.00 O ATOM 402 CB ASP A 29 21.164 18.962 -12.460 1.00 0.00 C ATOM 403 CG ASP A 29 21.151 20.177 -13.367 1.00 0.00 C ATOM 404 OD1 ASP A 29 20.510 20.112 -14.437 1.00 0.00 O ATOM 405 OD2 ASP A 29 21.783 21.193 -13.008 1.00 0.00 O ATOM 0 H ASP A 29 19.690 18.929 -9.883 1.00 0.00 H new ATOM 0 HA ASP A 29 19.036 18.832 -12.726 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.818 19.154 -11.609 1.00 0.00 H new ATOM 0 HB3 ASP A 29 21.585 18.114 -13.000 1.00 0.00 H new ATOM 410 N THR A 30 19.936 16.289 -12.681 1.00 0.00 N ATOM 411 CA THR A 30 19.895 14.840 -12.532 1.00 0.00 C ATOM 412 C THR A 30 20.981 14.355 -11.578 1.00 0.00 C ATOM 413 O THR A 30 22.150 14.719 -11.715 1.00 0.00 O ATOM 414 CB THR A 30 20.066 14.131 -13.889 1.00 0.00 C ATOM 415 OG1 THR A 30 19.193 14.717 -14.861 1.00 0.00 O ATOM 416 CG2 THR A 30 19.768 12.644 -13.763 1.00 0.00 C ATOM 0 H THR A 30 20.162 16.610 -13.623 1.00 0.00 H new ATOM 0 HA THR A 30 18.916 14.592 -12.121 1.00 0.00 H new ATOM 0 HB THR A 30 21.100 14.253 -14.210 1.00 0.00 H new ATOM 0 HG1 THR A 30 19.309 14.262 -15.721 1.00 0.00 H new ATOM 0 HG21 THR A 30 19.895 12.164 -14.733 1.00 0.00 H new ATOM 0 HG22 THR A 30 20.453 12.195 -13.044 1.00 0.00 H new ATOM 0 HG23 THR A 30 18.742 12.506 -13.422 1.00 0.00 H new ATOM 424 N CYS A 31 20.589 13.531 -10.612 1.00 0.00 N ATOM 425 CA CYS A 31 21.528 12.995 -9.635 1.00 0.00 C ATOM 426 C CYS A 31 22.771 12.438 -10.324 1.00 0.00 C ATOM 427 O CYS A 31 22.736 12.095 -11.505 1.00 0.00 O ATOM 428 CB CYS A 31 20.860 11.901 -8.801 1.00 0.00 C ATOM 429 SG CYS A 31 21.887 11.278 -7.431 1.00 0.00 S ATOM 0 H CYS A 31 19.626 13.220 -10.485 1.00 0.00 H new ATOM 0 HA CYS A 31 21.833 13.809 -8.977 1.00 0.00 H new ATOM 0 HB2 CYS A 31 19.926 12.289 -8.394 1.00 0.00 H new ATOM 0 HB3 CYS A 31 20.601 11.068 -9.455 1.00 0.00 H new ATOM 0 HG CYS A 31 22.014 12.204 -6.528 1.00 0.00 H new ATOM 434 N GLU A 32 23.866 12.350 -9.576 1.00 0.00 N ATOM 435 CA GLU A 32 25.119 11.834 -10.115 1.00 0.00 C ATOM 436 C GLU A 32 25.468 10.488 -9.488 1.00 0.00 C ATOM 437 O GLU A 32 26.125 9.653 -10.110 1.00 0.00 O ATOM 438 CB GLU A 32 26.253 12.832 -9.871 1.00 0.00 C ATOM 439 CG GLU A 32 25.967 14.223 -10.410 1.00 0.00 C ATOM 440 CD GLU A 32 26.017 14.284 -11.925 1.00 0.00 C ATOM 441 OE1 GLU A 32 27.128 14.182 -12.486 1.00 0.00 O ATOM 442 OE2 GLU A 32 24.945 14.433 -12.549 1.00 0.00 O ATOM 0 H GLU A 32 23.911 12.629 -8.596 1.00 0.00 H new ATOM 0 HA GLU A 32 24.993 11.693 -11.188 1.00 0.00 H new ATOM 0 HB2 GLU A 32 26.442 12.899 -8.800 1.00 0.00 H new ATOM 0 HB3 GLU A 32 27.165 12.453 -10.333 1.00 0.00 H new ATOM 0 HG2 GLU A 32 24.983 14.545 -10.070 1.00 0.00 H new ATOM 0 HG3 GLU A 32 26.692 14.924 -9.998 1.00 0.00 H new ATOM 449 N ARG A 33 25.024 10.284 -8.252 1.00 0.00 N ATOM 450 CA ARG A 33 25.290 9.040 -7.540 1.00 0.00 C ATOM 451 C ARG A 33 24.548 7.874 -8.186 1.00 0.00 C ATOM 452 O ARG A 33 25.118 6.804 -8.400 1.00 0.00 O ATOM 453 CB ARG A 33 24.879 9.170 -6.072 1.00 0.00 C ATOM 454 CG ARG A 33 25.419 8.059 -5.187 1.00 0.00 C ATOM 455 CD ARG A 33 25.625 8.535 -3.758 1.00 0.00 C ATOM 456 NE ARG A 33 26.358 7.559 -2.956 1.00 0.00 N ATOM 457 CZ ARG A 33 27.092 7.881 -1.896 1.00 0.00 C ATOM 458 NH1 ARG A 33 27.188 9.147 -1.513 1.00 0.00 N ATOM 459 NH2 ARG A 33 27.730 6.936 -1.218 1.00 0.00 N ATOM 0 H ARG A 33 24.478 10.964 -7.723 1.00 0.00 H new ATOM 0 HA ARG A 33 26.360 8.841 -7.594 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.228 10.129 -5.690 1.00 0.00 H new ATOM 0 HB3 ARG A 33 23.791 9.178 -6.008 1.00 0.00 H new ATOM 0 HG2 ARG A 33 24.727 7.217 -5.195 1.00 0.00 H new ATOM 0 HG3 ARG A 33 26.365 7.698 -5.591 1.00 0.00 H new ATOM 0 HD2 ARG A 33 26.169 9.480 -3.765 1.00 0.00 H new ATOM 0 HD3 ARG A 33 24.656 8.729 -3.297 1.00 0.00 H new ATOM 0 HE ARG A 33 26.304 6.576 -3.224 1.00 0.00 H new ATOM 0 HH11 ARG A 33 26.698 9.875 -2.032 1.00 0.00 H new ATOM 0 HH12 ARG A 33 27.752 9.392 -0.699 1.00 0.00 H new ATOM 0 HH21 ARG A 33 27.657 5.961 -1.510 1.00 0.00 H new ATOM 0 HH22 ARG A 33 28.293 7.184 -0.405 1.00 0.00 H new ATOM 473 N CYS A 34 23.273 8.088 -8.493 1.00 0.00 N ATOM 474 CA CYS A 34 22.451 7.056 -9.113 1.00 0.00 C ATOM 475 C CYS A 34 22.235 7.351 -10.595 1.00 0.00 C ATOM 476 O CYS A 34 21.701 6.522 -11.331 1.00 0.00 O ATOM 477 CB CYS A 34 21.102 6.952 -8.400 1.00 0.00 C ATOM 478 SG CYS A 34 20.068 8.446 -8.543 1.00 0.00 S ATOM 0 H CYS A 34 22.786 8.968 -8.322 1.00 0.00 H new ATOM 0 HA CYS A 34 22.976 6.105 -9.022 1.00 0.00 H new ATOM 0 HB2 CYS A 34 20.553 6.103 -8.806 1.00 0.00 H new ATOM 0 HB3 CYS A 34 21.276 6.743 -7.344 1.00 0.00 H new ATOM 0 HG CYS A 34 20.701 9.462 -8.035 1.00 0.00 H new ATOM 483 N ASN A 35 22.654 8.537 -11.024 1.00 0.00 N ATOM 484 CA ASN A 35 22.506 8.941 -12.418 1.00 0.00 C ATOM 485 C ASN A 35 21.034 9.001 -12.813 1.00 0.00 C ATOM 486 O ASN A 35 20.661 8.617 -13.921 1.00 0.00 O ATOM 487 CB ASN A 35 23.252 7.970 -13.334 1.00 0.00 C ATOM 488 CG ASN A 35 24.758 8.105 -13.216 1.00 0.00 C ATOM 489 OD1 ASN A 35 25.457 7.138 -12.913 1.00 0.00 O ATOM 490 ND2 ASN A 35 25.265 9.309 -13.454 1.00 0.00 N ATOM 0 H ASN A 35 23.098 9.235 -10.427 1.00 0.00 H new ATOM 0 HA ASN A 35 22.935 9.937 -12.529 1.00 0.00 H new ATOM 0 HB2 ASN A 35 22.961 6.948 -13.090 1.00 0.00 H new ATOM 0 HB3 ASN A 35 22.954 8.148 -14.367 1.00 0.00 H new ATOM 0 HD21 ASN A 35 26.272 9.461 -13.389 1.00 0.00 H new ATOM 0 HD22 ASN A 35 24.648 10.082 -13.702 1.00 0.00 H new ATOM 497 N GLY A 36 20.200 9.488 -11.898 1.00 0.00 N ATOM 498 CA GLY A 36 18.778 9.590 -12.170 1.00 0.00 C ATOM 499 C GLY A 36 18.094 8.238 -12.195 1.00 0.00 C ATOM 500 O GLY A 36 17.139 8.030 -12.944 1.00 0.00 O ATOM 0 H GLY A 36 20.484 9.813 -10.974 1.00 0.00 H new ATOM 0 HA2 GLY A 36 18.310 10.216 -11.411 1.00 0.00 H new ATOM 0 HA3 GLY A 36 18.629 10.087 -13.129 1.00 0.00 H new ATOM 504 N LYS A 37 18.582 7.315 -11.374 1.00 0.00 N ATOM 505 CA LYS A 37 18.013 5.974 -11.303 1.00 0.00 C ATOM 506 C LYS A 37 17.153 5.813 -10.053 1.00 0.00 C ATOM 507 O LYS A 37 15.990 5.423 -10.134 1.00 0.00 O ATOM 508 CB LYS A 37 19.125 4.924 -11.309 1.00 0.00 C ATOM 509 CG LYS A 37 19.907 4.873 -12.610 1.00 0.00 C ATOM 510 CD LYS A 37 19.164 4.085 -13.676 1.00 0.00 C ATOM 511 CE LYS A 37 19.263 2.587 -13.432 1.00 0.00 C ATOM 512 NZ LYS A 37 18.088 1.856 -13.983 1.00 0.00 N ATOM 0 H LYS A 37 19.372 7.471 -10.747 1.00 0.00 H new ATOM 0 HA LYS A 37 17.381 5.828 -12.179 1.00 0.00 H new ATOM 0 HB2 LYS A 37 19.813 5.131 -10.489 1.00 0.00 H new ATOM 0 HB3 LYS A 37 18.688 3.944 -11.119 1.00 0.00 H new ATOM 0 HG2 LYS A 37 20.089 5.887 -12.966 1.00 0.00 H new ATOM 0 HG3 LYS A 37 20.881 4.418 -12.432 1.00 0.00 H new ATOM 0 HD2 LYS A 37 18.116 4.384 -13.687 1.00 0.00 H new ATOM 0 HD3 LYS A 37 19.574 4.323 -14.658 1.00 0.00 H new ATOM 0 HE2 LYS A 37 20.176 2.204 -13.889 1.00 0.00 H new ATOM 0 HE3 LYS A 37 19.339 2.398 -12.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 18.193 0.838 -13.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 17.219 2.203 -13.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 18.030 2.015 -15.009 1.00 0.00 H new ATOM 526 N GLY A 38 17.735 6.119 -8.897 1.00 0.00 N ATOM 527 CA GLY A 38 17.007 6.003 -7.647 1.00 0.00 C ATOM 528 C GLY A 38 17.544 4.893 -6.765 1.00 0.00 C ATOM 529 O GLY A 38 16.846 4.405 -5.877 1.00 0.00 O ATOM 0 H GLY A 38 18.697 6.445 -8.804 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.062 6.949 -7.109 1.00 0.00 H new ATOM 0 HA3 GLY A 38 15.954 5.817 -7.859 1.00 0.00 H new ATOM 533 N ASN A 39 18.786 4.491 -7.011 1.00 0.00 N ATOM 534 CA ASN A 39 19.415 3.430 -6.234 1.00 0.00 C ATOM 535 C ASN A 39 20.925 3.633 -6.157 1.00 0.00 C ATOM 536 O ASN A 39 21.525 4.239 -7.043 1.00 0.00 O ATOM 537 CB ASN A 39 19.103 2.064 -6.850 1.00 0.00 C ATOM 538 CG ASN A 39 19.922 1.793 -8.098 1.00 0.00 C ATOM 539 OD1 ASN A 39 19.615 2.298 -9.178 1.00 0.00 O ATOM 540 ND2 ASN A 39 20.972 0.992 -7.954 1.00 0.00 N ATOM 0 H ASN A 39 19.377 4.884 -7.743 1.00 0.00 H new ATOM 0 HA ASN A 39 19.010 3.466 -5.223 1.00 0.00 H new ATOM 0 HB2 ASN A 39 19.297 1.284 -6.114 1.00 0.00 H new ATOM 0 HB3 ASN A 39 18.042 2.013 -7.096 1.00 0.00 H new ATOM 0 HD21 ASN A 39 21.561 0.774 -8.758 1.00 0.00 H new ATOM 0 HD22 ASN A 39 21.189 0.595 -7.040 1.00 0.00 H new ATOM 547 N GLU A 40 21.532 3.121 -5.090 1.00 0.00 N ATOM 548 CA GLU A 40 22.972 3.246 -4.898 1.00 0.00 C ATOM 549 C GLU A 40 23.734 2.530 -6.009 1.00 0.00 C ATOM 550 O GLU A 40 23.374 1.433 -6.437 1.00 0.00 O ATOM 551 CB GLU A 40 23.379 2.677 -3.537 1.00 0.00 C ATOM 552 CG GLU A 40 23.109 3.621 -2.377 1.00 0.00 C ATOM 553 CD GLU A 40 21.674 3.553 -1.891 1.00 0.00 C ATOM 554 OE1 GLU A 40 20.761 3.526 -2.743 1.00 0.00 O ATOM 555 OE2 GLU A 40 21.465 3.527 -0.661 1.00 0.00 O ATOM 0 H GLU A 40 21.049 2.616 -4.347 1.00 0.00 H new ATOM 0 HA GLU A 40 23.226 4.305 -4.932 1.00 0.00 H new ATOM 0 HB2 GLU A 40 22.842 1.744 -3.368 1.00 0.00 H new ATOM 0 HB3 GLU A 40 24.441 2.434 -3.557 1.00 0.00 H new ATOM 0 HG2 GLU A 40 23.780 3.379 -1.553 1.00 0.00 H new ATOM 0 HG3 GLU A 40 23.337 4.642 -2.684 1.00 0.00 H new ATOM 562 N PRO A 41 24.813 3.165 -6.490 1.00 0.00 N ATOM 563 CA PRO A 41 25.649 2.608 -7.558 1.00 0.00 C ATOM 564 C PRO A 41 26.448 1.395 -7.096 1.00 0.00 C ATOM 565 O PRO A 41 27.417 0.995 -7.740 1.00 0.00 O ATOM 566 CB PRO A 41 26.588 3.764 -7.912 1.00 0.00 C ATOM 567 CG PRO A 41 26.653 4.592 -6.676 1.00 0.00 C ATOM 568 CD PRO A 41 25.301 4.476 -6.028 1.00 0.00 C ATOM 0 HA PRO A 41 25.053 2.252 -8.398 1.00 0.00 H new ATOM 0 HB2 PRO A 41 27.575 3.399 -8.196 1.00 0.00 H new ATOM 0 HB3 PRO A 41 26.206 4.340 -8.755 1.00 0.00 H new ATOM 0 HG2 PRO A 41 27.438 4.236 -6.008 1.00 0.00 H new ATOM 0 HG3 PRO A 41 26.884 5.630 -6.914 1.00 0.00 H new ATOM 0 HD2 PRO A 41 25.371 4.518 -4.941 1.00 0.00 H new ATOM 0 HD3 PRO A 41 24.637 5.284 -6.336 1.00 0.00 H new ATOM 576 N GLY A 42 26.034 0.812 -5.975 1.00 0.00 N ATOM 577 CA GLY A 42 26.723 -0.351 -5.445 1.00 0.00 C ATOM 578 C GLY A 42 25.765 -1.402 -4.918 1.00 0.00 C ATOM 579 O GLY A 42 26.184 -2.487 -4.513 1.00 0.00 O ATOM 0 H GLY A 42 25.234 1.124 -5.424 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.344 -0.789 -6.226 1.00 0.00 H new ATOM 0 HA3 GLY A 42 27.392 -0.039 -4.643 1.00 0.00 H new ATOM 583 N THR A 43 24.476 -1.080 -4.922 1.00 0.00 N ATOM 584 CA THR A 43 23.456 -2.003 -4.438 1.00 0.00 C ATOM 585 C THR A 43 22.813 -2.765 -5.591 1.00 0.00 C ATOM 586 O THR A 43 22.910 -2.358 -6.749 1.00 0.00 O ATOM 587 CB THR A 43 22.359 -1.264 -3.650 1.00 0.00 C ATOM 588 OG1 THR A 43 21.645 -0.377 -4.518 1.00 0.00 O ATOM 589 CG2 THR A 43 22.959 -0.477 -2.494 1.00 0.00 C ATOM 0 H THR A 43 24.113 -0.187 -5.255 1.00 0.00 H new ATOM 0 HA THR A 43 23.956 -2.708 -3.775 1.00 0.00 H new ATOM 0 HB THR A 43 21.671 -2.006 -3.245 1.00 0.00 H new ATOM 0 HG1 THR A 43 22.277 0.231 -4.956 1.00 0.00 H new ATOM 0 HG21 THR A 43 22.165 0.036 -1.952 1.00 0.00 H new ATOM 0 HG22 THR A 43 23.476 -1.159 -1.819 1.00 0.00 H new ATOM 0 HG23 THR A 43 23.667 0.256 -2.881 1.00 0.00 H new ATOM 597 N LYS A 44 22.154 -3.872 -5.267 1.00 0.00 N ATOM 598 CA LYS A 44 21.492 -4.692 -6.275 1.00 0.00 C ATOM 599 C LYS A 44 20.035 -4.272 -6.446 1.00 0.00 C ATOM 600 O LYS A 44 19.584 -3.300 -5.841 1.00 0.00 O ATOM 601 CB LYS A 44 21.565 -6.171 -5.889 1.00 0.00 C ATOM 602 CG LYS A 44 22.786 -6.884 -6.444 1.00 0.00 C ATOM 603 CD LYS A 44 22.923 -8.284 -5.870 1.00 0.00 C ATOM 604 CE LYS A 44 23.671 -8.273 -4.546 1.00 0.00 C ATOM 605 NZ LYS A 44 22.751 -8.089 -3.389 1.00 0.00 N ATOM 0 H LYS A 44 22.064 -4.222 -4.313 1.00 0.00 H new ATOM 0 HA LYS A 44 22.009 -4.545 -7.223 1.00 0.00 H new ATOM 0 HB2 LYS A 44 21.568 -6.255 -4.802 1.00 0.00 H new ATOM 0 HB3 LYS A 44 20.667 -6.676 -6.245 1.00 0.00 H new ATOM 0 HG2 LYS A 44 22.713 -6.941 -7.530 1.00 0.00 H new ATOM 0 HG3 LYS A 44 23.681 -6.306 -6.214 1.00 0.00 H new ATOM 0 HD2 LYS A 44 21.933 -8.718 -5.726 1.00 0.00 H new ATOM 0 HD3 LYS A 44 23.450 -8.920 -6.581 1.00 0.00 H new ATOM 0 HE2 LYS A 44 24.217 -9.209 -4.430 1.00 0.00 H new ATOM 0 HE3 LYS A 44 24.410 -7.472 -4.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 23.136 -8.582 -2.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 22.658 -7.075 -3.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 21.817 -8.481 -3.623 1.00 0.00 H new ATOM 619 N VAL A 45 19.304 -5.012 -7.274 1.00 0.00 N ATOM 620 CA VAL A 45 17.898 -4.718 -7.522 1.00 0.00 C ATOM 621 C VAL A 45 17.100 -5.998 -7.745 1.00 0.00 C ATOM 622 O VAL A 45 17.626 -6.988 -8.253 1.00 0.00 O ATOM 623 CB VAL A 45 17.724 -3.798 -8.745 1.00 0.00 C ATOM 624 CG1 VAL A 45 16.249 -3.578 -9.043 1.00 0.00 C ATOM 625 CG2 VAL A 45 18.435 -2.473 -8.520 1.00 0.00 C ATOM 0 H VAL A 45 19.662 -5.819 -7.784 1.00 0.00 H new ATOM 0 HA VAL A 45 17.520 -4.207 -6.636 1.00 0.00 H new ATOM 0 HB VAL A 45 18.175 -4.284 -9.610 1.00 0.00 H new ATOM 0 HG11 VAL A 45 16.146 -2.926 -9.910 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.773 -4.536 -9.251 1.00 0.00 H new ATOM 0 HG13 VAL A 45 15.769 -3.114 -8.181 1.00 0.00 H new ATOM 0 HG21 VAL A 45 18.302 -1.835 -9.394 1.00 0.00 H new ATOM 0 HG22 VAL A 45 18.016 -1.979 -7.643 1.00 0.00 H new ATOM 0 HG23 VAL A 45 19.498 -2.653 -8.361 1.00 0.00 H new ATOM 635 N GLN A 46 15.828 -5.969 -7.361 1.00 0.00 N ATOM 636 CA GLN A 46 14.957 -7.128 -7.519 1.00 0.00 C ATOM 637 C GLN A 46 13.876 -6.859 -8.562 1.00 0.00 C ATOM 638 O GLN A 46 13.113 -5.900 -8.446 1.00 0.00 O ATOM 639 CB GLN A 46 14.312 -7.494 -6.181 1.00 0.00 C ATOM 640 CG GLN A 46 15.316 -7.711 -5.061 1.00 0.00 C ATOM 641 CD GLN A 46 14.655 -7.851 -3.704 1.00 0.00 C ATOM 642 OE1 GLN A 46 14.888 -7.046 -2.801 1.00 0.00 O ATOM 643 NE2 GLN A 46 13.824 -8.875 -3.552 1.00 0.00 N ATOM 0 H GLN A 46 15.378 -5.157 -6.939 1.00 0.00 H new ATOM 0 HA GLN A 46 15.566 -7.965 -7.861 1.00 0.00 H new ATOM 0 HB2 GLN A 46 13.622 -6.701 -5.891 1.00 0.00 H new ATOM 0 HB3 GLN A 46 13.721 -8.401 -6.308 1.00 0.00 H new ATOM 0 HG2 GLN A 46 15.900 -8.607 -5.270 1.00 0.00 H new ATOM 0 HG3 GLN A 46 16.014 -6.874 -5.036 1.00 0.00 H new ATOM 0 HE21 GLN A 46 13.660 -9.518 -4.327 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.350 -9.019 -2.661 1.00 0.00 H new ATOM 652 N HIS A 47 13.818 -7.712 -9.580 1.00 0.00 N ATOM 653 CA HIS A 47 12.830 -7.566 -10.643 1.00 0.00 C ATOM 654 C HIS A 47 11.417 -7.518 -10.069 1.00 0.00 C ATOM 655 O HIS A 47 11.023 -8.385 -9.289 1.00 0.00 O ATOM 656 CB HIS A 47 12.949 -8.719 -11.640 1.00 0.00 C ATOM 657 CG HIS A 47 11.941 -8.661 -12.746 1.00 0.00 C ATOM 658 ND1 HIS A 47 12.058 -7.816 -13.829 1.00 0.00 N ATOM 659 CD2 HIS A 47 10.792 -9.352 -12.933 1.00 0.00 C ATOM 660 CE1 HIS A 47 11.025 -7.987 -14.633 1.00 0.00 C ATOM 661 NE2 HIS A 47 10.241 -8.915 -14.113 1.00 0.00 N ATOM 0 H HIS A 47 14.443 -8.511 -9.691 1.00 0.00 H new ATOM 0 HA HIS A 47 13.025 -6.627 -11.160 1.00 0.00 H new ATOM 0 HB2 HIS A 47 13.950 -8.714 -12.071 1.00 0.00 H new ATOM 0 HB3 HIS A 47 12.837 -9.663 -11.106 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.384 -10.107 -12.277 1.00 0.00 H new ATOM 0 HE1 HIS A 47 10.850 -7.458 -15.558 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.369 -9.252 -14.521 1.00 0.00 H new ATOM 669 N CYS A 48 10.659 -6.499 -10.460 1.00 0.00 N ATOM 670 CA CYS A 48 9.291 -6.336 -9.984 1.00 0.00 C ATOM 671 C CYS A 48 8.327 -7.200 -10.794 1.00 0.00 C ATOM 672 O CYS A 48 8.574 -7.495 -11.963 1.00 0.00 O ATOM 673 CB CYS A 48 8.871 -4.867 -10.069 1.00 0.00 C ATOM 674 SG CYS A 48 7.179 -4.543 -9.476 1.00 0.00 S ATOM 0 H CYS A 48 10.970 -5.773 -11.106 1.00 0.00 H new ATOM 0 HA CYS A 48 9.254 -6.658 -8.943 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.570 -4.266 -9.487 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.951 -4.536 -11.105 1.00 0.00 H new ATOM 0 HG CYS A 48 6.527 -3.865 -10.373 1.00 0.00 H new ATOM 679 N HIS A 49 7.229 -7.601 -10.163 1.00 0.00 N ATOM 680 CA HIS A 49 6.227 -8.430 -10.824 1.00 0.00 C ATOM 681 C HIS A 49 4.977 -7.617 -11.148 1.00 0.00 C ATOM 682 O HIS A 49 4.413 -7.735 -12.235 1.00 0.00 O ATOM 683 CB HIS A 49 5.859 -9.623 -9.941 1.00 0.00 C ATOM 684 CG HIS A 49 5.211 -10.746 -10.692 1.00 0.00 C ATOM 685 ND1 HIS A 49 5.800 -11.982 -10.854 1.00 0.00 N ATOM 686 CD2 HIS A 49 4.016 -10.814 -11.325 1.00 0.00 C ATOM 687 CE1 HIS A 49 4.997 -12.761 -11.556 1.00 0.00 C ATOM 688 NE2 HIS A 49 3.907 -12.077 -11.853 1.00 0.00 N ATOM 0 H HIS A 49 7.010 -7.366 -9.195 1.00 0.00 H new ATOM 0 HA HIS A 49 6.653 -8.796 -11.758 1.00 0.00 H new ATOM 0 HB2 HIS A 49 6.760 -9.995 -9.453 1.00 0.00 H new ATOM 0 HB3 HIS A 49 5.185 -9.287 -9.153 1.00 0.00 H new ATOM 0 HD2 HIS A 49 3.285 -10.023 -11.401 1.00 0.00 H new ATOM 0 HE1 HIS A 49 5.198 -13.784 -11.839 1.00 0.00 H new ATOM 0 HE2 HIS A 49 3.113 -12.430 -12.388 1.00 0.00 H new ATOM 696 N TYR A 50 4.550 -6.794 -10.197 1.00 0.00 N ATOM 697 CA TYR A 50 3.365 -5.964 -10.380 1.00 0.00 C ATOM 698 C TYR A 50 3.262 -5.472 -11.820 1.00 0.00 C ATOM 699 O TYR A 50 2.328 -5.822 -12.543 1.00 0.00 O ATOM 700 CB TYR A 50 3.399 -4.771 -9.423 1.00 0.00 C ATOM 701 CG TYR A 50 2.708 -5.032 -8.104 1.00 0.00 C ATOM 702 CD1 TYR A 50 2.979 -6.181 -7.371 1.00 0.00 C ATOM 703 CD2 TYR A 50 1.784 -4.131 -7.591 1.00 0.00 C ATOM 704 CE1 TYR A 50 2.350 -6.425 -6.166 1.00 0.00 C ATOM 705 CE2 TYR A 50 1.150 -4.366 -6.386 1.00 0.00 C ATOM 706 CZ TYR A 50 1.436 -5.514 -5.677 1.00 0.00 C ATOM 707 OH TYR A 50 0.807 -5.752 -4.477 1.00 0.00 O ATOM 0 H TYR A 50 5.007 -6.684 -9.292 1.00 0.00 H new ATOM 0 HA TYR A 50 2.488 -6.573 -10.159 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.437 -4.499 -9.232 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.929 -3.915 -9.907 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.694 -6.896 -7.750 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.557 -3.231 -8.143 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.572 -7.324 -5.610 1.00 0.00 H new ATOM 0 HE2 TYR A 50 0.434 -3.655 -6.001 1.00 0.00 H new ATOM 0 HH TYR A 50 0.195 -5.013 -4.276 1.00 0.00 H new ATOM 717 N CYS A 51 4.228 -4.659 -12.232 1.00 0.00 N ATOM 718 CA CYS A 51 4.249 -4.117 -13.585 1.00 0.00 C ATOM 719 C CYS A 51 5.029 -5.032 -14.525 1.00 0.00 C ATOM 720 O CYS A 51 4.686 -5.172 -15.698 1.00 0.00 O ATOM 721 CB CYS A 51 4.868 -2.718 -13.588 1.00 0.00 C ATOM 722 SG CYS A 51 6.474 -2.614 -12.736 1.00 0.00 S ATOM 0 H CYS A 51 5.008 -4.360 -11.647 1.00 0.00 H new ATOM 0 HA CYS A 51 3.220 -4.052 -13.939 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.994 -2.390 -14.620 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.173 -2.024 -13.116 1.00 0.00 H new ATOM 0 HG CYS A 51 6.406 -1.727 -11.788 1.00 0.00 H new ATOM 727 N GLY A 52 6.080 -5.654 -14.000 1.00 0.00 N ATOM 728 CA GLY A 52 6.892 -6.548 -14.805 1.00 0.00 C ATOM 729 C GLY A 52 7.974 -5.814 -15.573 1.00 0.00 C ATOM 730 O GLY A 52 8.512 -6.334 -16.550 1.00 0.00 O ATOM 0 H GLY A 52 6.384 -5.555 -13.031 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.352 -7.296 -14.160 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.252 -7.083 -15.507 1.00 0.00 H new ATOM 734 N GLY A 53 8.292 -4.601 -15.131 1.00 0.00 N ATOM 735 CA GLY A 53 9.314 -3.814 -15.797 1.00 0.00 C ATOM 736 C GLY A 53 8.728 -2.772 -16.729 1.00 0.00 C ATOM 737 O GLY A 53 9.388 -2.329 -17.668 1.00 0.00 O ATOM 0 H GLY A 53 7.861 -4.150 -14.324 1.00 0.00 H new ATOM 0 HA2 GLY A 53 9.933 -3.320 -15.048 1.00 0.00 H new ATOM 0 HA3 GLY A 53 9.967 -4.477 -16.364 1.00 0.00 H new ATOM 741 N SER A 54 7.483 -2.382 -16.471 1.00 0.00 N ATOM 742 CA SER A 54 6.806 -1.390 -17.297 1.00 0.00 C ATOM 743 C SER A 54 6.492 -0.134 -16.491 1.00 0.00 C ATOM 744 O SER A 54 6.271 0.938 -17.052 1.00 0.00 O ATOM 745 CB SER A 54 5.516 -1.973 -17.877 1.00 0.00 C ATOM 746 OG SER A 54 4.629 -2.373 -16.846 1.00 0.00 O ATOM 0 H SER A 54 6.923 -2.738 -15.696 1.00 0.00 H new ATOM 0 HA SER A 54 7.474 -1.118 -18.115 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.031 -1.231 -18.511 1.00 0.00 H new ATOM 0 HB3 SER A 54 5.752 -2.828 -18.510 1.00 0.00 H new ATOM 0 HG SER A 54 4.800 -3.309 -16.612 1.00 0.00 H new ATOM 752 N GLY A 55 6.476 -0.276 -15.169 1.00 0.00 N ATOM 753 CA GLY A 55 6.188 0.855 -14.305 1.00 0.00 C ATOM 754 C GLY A 55 4.728 1.260 -14.347 1.00 0.00 C ATOM 755 O GLY A 55 4.403 2.444 -14.269 1.00 0.00 O ATOM 0 H GLY A 55 6.657 -1.153 -14.681 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.463 0.605 -13.280 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.806 1.702 -14.603 1.00 0.00 H new ATOM 759 N MET A 56 3.845 0.274 -14.473 1.00 0.00 N ATOM 760 CA MET A 56 2.412 0.535 -14.526 1.00 0.00 C ATOM 761 C MET A 56 1.628 -0.604 -13.882 1.00 0.00 C ATOM 762 O MET A 56 1.923 -1.777 -14.107 1.00 0.00 O ATOM 763 CB MET A 56 1.959 0.725 -15.975 1.00 0.00 C ATOM 764 CG MET A 56 0.513 1.175 -16.107 1.00 0.00 C ATOM 765 SD MET A 56 0.338 2.969 -16.068 1.00 0.00 S ATOM 766 CE MET A 56 -0.856 3.164 -14.746 1.00 0.00 C ATOM 0 H MET A 56 4.097 -0.712 -14.540 1.00 0.00 H new ATOM 0 HA MET A 56 2.214 1.450 -13.968 1.00 0.00 H new ATOM 0 HB2 MET A 56 2.605 1.460 -16.455 1.00 0.00 H new ATOM 0 HB3 MET A 56 2.089 -0.214 -16.514 1.00 0.00 H new ATOM 0 HG2 MET A 56 0.102 0.794 -17.042 1.00 0.00 H new ATOM 0 HG3 MET A 56 -0.074 0.739 -15.299 1.00 0.00 H new ATOM 0 HE1 MET A 56 -1.760 3.629 -15.138 1.00 0.00 H new ATOM 0 HE2 MET A 56 -1.102 2.187 -14.331 1.00 0.00 H new ATOM 0 HE3 MET A 56 -0.433 3.795 -13.964 1.00 0.00 H new ATOM 776 N GLU A 57 0.628 -0.249 -13.081 1.00 0.00 N ATOM 777 CA GLU A 57 -0.197 -1.243 -12.404 1.00 0.00 C ATOM 778 C GLU A 57 -1.641 -1.176 -12.892 1.00 0.00 C ATOM 779 O GLU A 57 -2.121 -0.119 -13.303 1.00 0.00 O ATOM 780 CB GLU A 57 -0.149 -1.032 -10.889 1.00 0.00 C ATOM 781 CG GLU A 57 -1.256 -1.753 -10.138 1.00 0.00 C ATOM 782 CD GLU A 57 -1.025 -3.249 -10.053 1.00 0.00 C ATOM 783 OE1 GLU A 57 -1.079 -3.918 -11.106 1.00 0.00 O ATOM 784 OE2 GLU A 57 -0.791 -3.750 -8.934 1.00 0.00 O ATOM 0 H GLU A 57 0.370 0.718 -12.885 1.00 0.00 H new ATOM 0 HA GLU A 57 0.202 -2.230 -12.639 1.00 0.00 H new ATOM 0 HB2 GLU A 57 0.815 -1.374 -10.514 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.213 0.035 -10.677 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.333 -1.343 -9.131 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.209 -1.564 -10.633 1.00 0.00 H new ATOM 791 N THR A 58 -2.329 -2.312 -12.845 1.00 0.00 N ATOM 792 CA THR A 58 -3.717 -2.384 -13.283 1.00 0.00 C ATOM 793 C THR A 58 -4.623 -2.878 -12.162 1.00 0.00 C ATOM 794 O THR A 58 -4.331 -3.883 -11.512 1.00 0.00 O ATOM 795 CB THR A 58 -3.874 -3.314 -14.502 1.00 0.00 C ATOM 796 OG1 THR A 58 -2.867 -3.018 -15.476 1.00 0.00 O ATOM 797 CG2 THR A 58 -5.252 -3.159 -15.127 1.00 0.00 C ATOM 0 H THR A 58 -1.947 -3.196 -12.508 1.00 0.00 H new ATOM 0 HA THR A 58 -4.012 -1.373 -13.565 1.00 0.00 H new ATOM 0 HB THR A 58 -3.760 -4.344 -14.163 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.972 -3.614 -16.247 1.00 0.00 H new ATOM 0 HG21 THR A 58 -5.339 -3.825 -15.985 1.00 0.00 H new ATOM 0 HG22 THR A 58 -6.016 -3.413 -14.392 1.00 0.00 H new ATOM 0 HG23 THR A 58 -5.390 -2.128 -15.452 1.00 0.00 H new ATOM 805 N ILE A 59 -5.723 -2.167 -11.939 1.00 0.00 N ATOM 806 CA ILE A 59 -6.673 -2.535 -10.897 1.00 0.00 C ATOM 807 C ILE A 59 -7.934 -3.150 -11.494 1.00 0.00 C ATOM 808 O ILE A 59 -8.784 -2.445 -12.036 1.00 0.00 O ATOM 809 CB ILE A 59 -7.066 -1.319 -10.038 1.00 0.00 C ATOM 810 CG1 ILE A 59 -5.820 -0.679 -9.421 1.00 0.00 C ATOM 811 CG2 ILE A 59 -8.048 -1.732 -8.952 1.00 0.00 C ATOM 812 CD1 ILE A 59 -5.145 0.325 -10.329 1.00 0.00 C ATOM 0 H ILE A 59 -5.978 -1.332 -12.467 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.177 -3.271 -10.265 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.551 -0.582 -10.678 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -6.098 -0.185 -8.490 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -5.107 -1.463 -9.166 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.316 -0.861 -8.353 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -8.945 -2.147 -9.411 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.587 -2.484 -8.312 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -4.270 0.738 -9.828 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.836 -0.168 -11.251 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.842 1.129 -10.564 1.00 0.00 H new ATOM 824 N ASN A 60 -8.049 -4.470 -11.389 1.00 0.00 N ATOM 825 CA ASN A 60 -9.207 -5.181 -11.918 1.00 0.00 C ATOM 826 C ASN A 60 -10.370 -5.137 -10.931 1.00 0.00 C ATOM 827 O ASN A 60 -10.424 -5.922 -9.982 1.00 0.00 O ATOM 828 CB ASN A 60 -8.842 -6.634 -12.229 1.00 0.00 C ATOM 829 CG ASN A 60 -7.987 -6.761 -13.475 1.00 0.00 C ATOM 830 OD1 ASN A 60 -8.488 -6.245 -14.591 1.00 0.00 O flip ATOM 831 ND2 ASN A 60 -6.889 -7.317 -13.433 1.00 0.00 N flip ATOM 0 H ASN A 60 -7.354 -5.069 -10.942 1.00 0.00 H new ATOM 0 HA ASN A 60 -9.516 -4.686 -12.839 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.308 -7.061 -11.380 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -9.755 -7.216 -12.357 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -6.544 -7.699 -12.552 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.324 -7.395 -14.279 1.00 0.00 H new ATOM 838 N THR A 61 -11.299 -4.215 -11.160 1.00 0.00 N ATOM 839 CA THR A 61 -12.460 -4.068 -10.291 1.00 0.00 C ATOM 840 C THR A 61 -13.757 -4.145 -11.089 1.00 0.00 C ATOM 841 O THR A 61 -14.013 -3.313 -11.958 1.00 0.00 O ATOM 842 CB THR A 61 -12.422 -2.733 -9.523 1.00 0.00 C ATOM 843 OG1 THR A 61 -13.697 -2.476 -8.923 1.00 0.00 O ATOM 844 CG2 THR A 61 -12.052 -1.585 -10.451 1.00 0.00 C ATOM 0 H THR A 61 -11.270 -3.559 -11.940 1.00 0.00 H new ATOM 0 HA THR A 61 -12.426 -4.891 -9.577 1.00 0.00 H new ATOM 0 HB THR A 61 -11.663 -2.809 -8.744 1.00 0.00 H new ATOM 0 HG1 THR A 61 -14.237 -1.925 -9.527 1.00 0.00 H new ATOM 0 HG21 THR A 61 -12.032 -0.653 -9.886 1.00 0.00 H new ATOM 0 HG22 THR A 61 -11.068 -1.769 -10.883 1.00 0.00 H new ATOM 0 HG23 THR A 61 -12.791 -1.510 -11.249 1.00 0.00 H new ATOM 852 N GLY A 62 -14.574 -5.149 -10.786 1.00 0.00 N ATOM 853 CA GLY A 62 -15.835 -5.316 -11.484 1.00 0.00 C ATOM 854 C GLY A 62 -15.660 -5.387 -12.988 1.00 0.00 C ATOM 855 O GLY A 62 -14.597 -5.745 -13.495 1.00 0.00 O ATOM 0 H GLY A 62 -14.385 -5.850 -10.069 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -16.322 -6.226 -11.135 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -16.496 -4.485 -11.237 1.00 0.00 H new ATOM 859 N PRO A 63 -16.725 -5.043 -13.729 1.00 0.00 N ATOM 860 CA PRO A 63 -16.709 -5.063 -15.195 1.00 0.00 C ATOM 861 C PRO A 63 -15.824 -3.968 -15.780 1.00 0.00 C ATOM 862 O PRO A 63 -15.736 -3.812 -16.998 1.00 0.00 O ATOM 863 CB PRO A 63 -18.174 -4.824 -15.568 1.00 0.00 C ATOM 864 CG PRO A 63 -18.746 -4.089 -14.405 1.00 0.00 C ATOM 865 CD PRO A 63 -18.025 -4.607 -13.192 1.00 0.00 C ATOM 0 HA PRO A 63 -16.302 -5.995 -15.586 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -18.259 -4.241 -16.485 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -18.698 -5.765 -15.738 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -18.603 -3.014 -14.514 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -19.819 -4.261 -14.324 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -17.907 -3.833 -12.433 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -18.564 -5.431 -12.725 1.00 0.00 H new ATOM 873 N PHE A 64 -15.171 -3.211 -14.905 1.00 0.00 N ATOM 874 CA PHE A 64 -14.293 -2.129 -15.335 1.00 0.00 C ATOM 875 C PHE A 64 -12.887 -2.311 -14.769 1.00 0.00 C ATOM 876 O PHE A 64 -12.650 -3.186 -13.937 1.00 0.00 O ATOM 877 CB PHE A 64 -14.860 -0.778 -14.897 1.00 0.00 C ATOM 878 CG PHE A 64 -15.524 -0.815 -13.550 1.00 0.00 C ATOM 879 CD1 PHE A 64 -16.867 -1.135 -13.433 1.00 0.00 C ATOM 880 CD2 PHE A 64 -14.805 -0.530 -12.400 1.00 0.00 C ATOM 881 CE1 PHE A 64 -17.481 -1.171 -12.195 1.00 0.00 C ATOM 882 CE2 PHE A 64 -15.413 -0.565 -11.160 1.00 0.00 C ATOM 883 CZ PHE A 64 -16.753 -0.884 -11.057 1.00 0.00 C ATOM 0 H PHE A 64 -15.233 -3.327 -13.893 1.00 0.00 H new ATOM 0 HA PHE A 64 -14.234 -2.154 -16.423 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -14.054 -0.044 -14.876 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -15.582 -0.438 -15.640 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -17.441 -1.359 -14.320 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -13.758 -0.278 -12.474 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -18.528 -1.423 -12.118 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -14.841 -0.343 -10.271 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.230 -0.909 -10.089 1.00 0.00 H new ATOM 893 N VAL A 65 -11.959 -1.478 -15.228 1.00 0.00 N ATOM 894 CA VAL A 65 -10.577 -1.546 -14.768 1.00 0.00 C ATOM 895 C VAL A 65 -9.954 -0.156 -14.693 1.00 0.00 C ATOM 896 O VAL A 65 -10.251 0.713 -15.513 1.00 0.00 O ATOM 897 CB VAL A 65 -9.720 -2.431 -15.692 1.00 0.00 C ATOM 898 CG1 VAL A 65 -8.261 -2.398 -15.262 1.00 0.00 C ATOM 899 CG2 VAL A 65 -10.249 -3.858 -15.702 1.00 0.00 C ATOM 0 H VAL A 65 -12.139 -0.748 -15.918 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.597 -1.987 -13.771 1.00 0.00 H new ATOM 0 HB VAL A 65 -9.784 -2.036 -16.706 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -7.671 -3.029 -15.927 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -7.890 -1.374 -15.311 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -8.174 -2.767 -14.240 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -9.632 -4.470 -16.360 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -10.217 -4.265 -14.691 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -11.278 -3.862 -16.062 1.00 0.00 H new ATOM 909 N MET A 66 -9.088 0.046 -13.705 1.00 0.00 N ATOM 910 CA MET A 66 -8.422 1.331 -13.525 1.00 0.00 C ATOM 911 C MET A 66 -6.945 1.234 -13.896 1.00 0.00 C ATOM 912 O MET A 66 -6.432 0.146 -14.160 1.00 0.00 O ATOM 913 CB MET A 66 -8.566 1.805 -12.078 1.00 0.00 C ATOM 914 CG MET A 66 -9.975 1.659 -11.527 1.00 0.00 C ATOM 915 SD MET A 66 -11.140 2.806 -12.288 1.00 0.00 S ATOM 916 CE MET A 66 -12.391 1.672 -12.885 1.00 0.00 C ATOM 0 H MET A 66 -8.831 -0.663 -13.018 1.00 0.00 H new ATOM 0 HA MET A 66 -8.898 2.055 -14.186 1.00 0.00 H new ATOM 0 HB2 MET A 66 -7.879 1.239 -11.449 1.00 0.00 H new ATOM 0 HB3 MET A 66 -8.267 2.851 -12.016 1.00 0.00 H new ATOM 0 HG2 MET A 66 -10.320 0.637 -11.687 1.00 0.00 H new ATOM 0 HG3 MET A 66 -9.959 1.825 -10.450 1.00 0.00 H new ATOM 0 HE1 MET A 66 -12.467 1.752 -13.969 1.00 0.00 H new ATOM 0 HE2 MET A 66 -12.116 0.652 -12.615 1.00 0.00 H new ATOM 0 HE3 MET A 66 -13.352 1.920 -12.434 1.00 0.00 H new ATOM 926 N ARG A 67 -6.268 2.377 -13.915 1.00 0.00 N ATOM 927 CA ARG A 67 -4.851 2.420 -14.255 1.00 0.00 C ATOM 928 C ARG A 67 -4.097 3.364 -13.323 1.00 0.00 C ATOM 929 O ARG A 67 -4.335 4.571 -13.320 1.00 0.00 O ATOM 930 CB ARG A 67 -4.667 2.866 -15.707 1.00 0.00 C ATOM 931 CG ARG A 67 -4.885 1.752 -16.718 1.00 0.00 C ATOM 932 CD ARG A 67 -3.665 0.849 -16.824 1.00 0.00 C ATOM 933 NE ARG A 67 -2.520 1.543 -17.407 1.00 0.00 N ATOM 934 CZ ARG A 67 -2.017 1.254 -18.602 1.00 0.00 C ATOM 935 NH1 ARG A 67 -2.556 0.291 -19.337 1.00 0.00 N ATOM 936 NH2 ARG A 67 -0.973 1.930 -19.065 1.00 0.00 N ATOM 0 H ARG A 67 -6.678 3.286 -13.699 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.443 1.416 -14.135 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.361 3.679 -15.919 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.661 3.266 -15.831 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.753 1.160 -16.427 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.106 2.183 -17.694 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.400 0.480 -15.833 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.910 -0.021 -17.433 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.083 2.290 -16.867 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.359 -0.230 -18.985 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.168 0.071 -20.254 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -0.556 2.672 -18.503 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -0.587 1.707 -19.983 1.00 0.00 H new ATOM 950 N SER A 68 -3.186 2.804 -12.533 1.00 0.00 N ATOM 951 CA SER A 68 -2.399 3.594 -11.594 1.00 0.00 C ATOM 952 C SER A 68 -0.941 3.144 -11.592 1.00 0.00 C ATOM 953 O SER A 68 -0.644 1.961 -11.765 1.00 0.00 O ATOM 954 CB SER A 68 -2.982 3.479 -10.184 1.00 0.00 C ATOM 955 OG SER A 68 -2.691 4.633 -9.415 1.00 0.00 O ATOM 0 H SER A 68 -2.975 1.806 -12.525 1.00 0.00 H new ATOM 0 HA SER A 68 -2.439 4.636 -11.912 1.00 0.00 H new ATOM 0 HB2 SER A 68 -4.062 3.341 -10.244 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.575 2.597 -9.690 1.00 0.00 H new ATOM 0 HG SER A 68 -3.076 4.535 -8.519 1.00 0.00 H new ATOM 961 N THR A 69 -0.034 4.095 -11.394 1.00 0.00 N ATOM 962 CA THR A 69 1.392 3.799 -11.370 1.00 0.00 C ATOM 963 C THR A 69 1.721 2.767 -10.298 1.00 0.00 C ATOM 964 O THR A 69 1.147 2.784 -9.209 1.00 0.00 O ATOM 965 CB THR A 69 2.226 5.069 -11.118 1.00 0.00 C ATOM 966 OG1 THR A 69 1.961 6.039 -12.138 1.00 0.00 O ATOM 967 CG2 THR A 69 3.712 4.745 -11.094 1.00 0.00 C ATOM 0 H THR A 69 -0.263 5.078 -11.248 1.00 0.00 H new ATOM 0 HA THR A 69 1.647 3.395 -12.350 1.00 0.00 H new ATOM 0 HB THR A 69 1.943 5.476 -10.147 1.00 0.00 H new ATOM 0 HG1 THR A 69 2.494 6.844 -11.970 1.00 0.00 H new ATOM 0 HG21 THR A 69 4.281 5.658 -10.915 1.00 0.00 H new ATOM 0 HG22 THR A 69 3.915 4.028 -10.298 1.00 0.00 H new ATOM 0 HG23 THR A 69 4.006 4.317 -12.052 1.00 0.00 H new ATOM 975 N CYS A 70 2.650 1.870 -10.611 1.00 0.00 N ATOM 976 CA CYS A 70 3.057 0.830 -9.674 1.00 0.00 C ATOM 977 C CYS A 70 3.482 1.436 -8.340 1.00 0.00 C ATOM 978 O CYS A 70 4.081 2.511 -8.297 1.00 0.00 O ATOM 979 CB CYS A 70 4.205 0.006 -10.261 1.00 0.00 C ATOM 980 SG CYS A 70 4.477 -1.590 -9.426 1.00 0.00 S ATOM 0 H CYS A 70 3.136 1.843 -11.508 1.00 0.00 H new ATOM 0 HA CYS A 70 2.202 0.177 -9.501 1.00 0.00 H new ATOM 0 HB2 CYS A 70 4.004 -0.178 -11.316 1.00 0.00 H new ATOM 0 HB3 CYS A 70 5.122 0.592 -10.209 1.00 0.00 H new ATOM 0 HG CYS A 70 5.169 -2.372 -10.200 1.00 0.00 H new ATOM 985 N ARG A 71 3.166 0.740 -7.253 1.00 0.00 N ATOM 986 CA ARG A 71 3.514 1.209 -5.917 1.00 0.00 C ATOM 987 C ARG A 71 4.618 0.349 -5.309 1.00 0.00 C ATOM 988 O ARG A 71 5.339 0.789 -4.413 1.00 0.00 O ATOM 989 CB ARG A 71 2.282 1.192 -5.010 1.00 0.00 C ATOM 990 CG ARG A 71 1.858 -0.204 -4.585 1.00 0.00 C ATOM 991 CD ARG A 71 0.773 -0.758 -5.496 1.00 0.00 C ATOM 992 NE ARG A 71 -0.441 0.052 -5.457 1.00 0.00 N ATOM 993 CZ ARG A 71 -1.642 -0.408 -5.789 1.00 0.00 C ATOM 994 NH1 ARG A 71 -1.789 -1.666 -6.182 1.00 0.00 N ATOM 995 NH2 ARG A 71 -2.700 0.391 -5.727 1.00 0.00 N ATOM 0 H ARG A 71 2.670 -0.151 -7.271 1.00 0.00 H new ATOM 0 HA ARG A 71 3.880 2.232 -6.003 1.00 0.00 H new ATOM 0 HB2 ARG A 71 2.488 1.787 -4.120 1.00 0.00 H new ATOM 0 HB3 ARG A 71 1.453 1.672 -5.529 1.00 0.00 H new ATOM 0 HG2 ARG A 71 2.722 -0.868 -4.600 1.00 0.00 H new ATOM 0 HG3 ARG A 71 1.494 -0.178 -3.558 1.00 0.00 H new ATOM 0 HD2 ARG A 71 1.146 -0.802 -6.519 1.00 0.00 H new ATOM 0 HD3 ARG A 71 0.537 -1.780 -5.199 1.00 0.00 H new ATOM 0 HE ARG A 71 -0.363 1.024 -5.159 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -0.978 -2.283 -6.230 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -2.713 -2.016 -6.436 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -2.591 1.359 -5.424 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -3.622 0.037 -5.982 1.00 0.00 H new ATOM 1009 N ARG A 72 4.743 -0.879 -5.801 1.00 0.00 N ATOM 1010 CA ARG A 72 5.758 -1.801 -5.305 1.00 0.00 C ATOM 1011 C ARG A 72 7.157 -1.326 -5.685 1.00 0.00 C ATOM 1012 O ARG A 72 8.079 -1.358 -4.869 1.00 0.00 O ATOM 1013 CB ARG A 72 5.516 -3.206 -5.860 1.00 0.00 C ATOM 1014 CG ARG A 72 4.370 -3.940 -5.182 1.00 0.00 C ATOM 1015 CD ARG A 72 4.785 -4.489 -3.826 1.00 0.00 C ATOM 1016 NE ARG A 72 3.906 -5.566 -3.379 1.00 0.00 N ATOM 1017 CZ ARG A 72 4.270 -6.497 -2.505 1.00 0.00 C ATOM 1018 NH1 ARG A 72 5.490 -6.483 -1.986 1.00 0.00 N ATOM 1019 NH2 ARG A 72 3.413 -7.445 -2.148 1.00 0.00 N ATOM 0 H ARG A 72 4.154 -1.259 -6.542 1.00 0.00 H new ATOM 0 HA ARG A 72 5.686 -1.830 -4.218 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.310 -3.135 -6.928 1.00 0.00 H new ATOM 0 HB3 ARG A 72 6.428 -3.793 -5.750 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.525 -3.263 -5.058 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.033 -4.758 -5.819 1.00 0.00 H new ATOM 0 HD2 ARG A 72 5.809 -4.857 -3.882 1.00 0.00 H new ATOM 0 HD3 ARG A 72 4.775 -3.684 -3.091 1.00 0.00 H new ATOM 0 HE ARG A 72 2.960 -5.605 -3.759 1.00 0.00 H new ATOM 0 HH11 ARG A 72 6.152 -5.756 -2.258 1.00 0.00 H new ATOM 0 HH12 ARG A 72 5.767 -7.199 -1.315 1.00 0.00 H new ATOM 0 HH21 ARG A 72 2.474 -7.459 -2.545 1.00 0.00 H new ATOM 0 HH22 ARG A 72 3.694 -8.160 -1.477 1.00 0.00 H new ATOM 1033 N CYS A 73 7.309 -0.886 -6.930 1.00 0.00 N ATOM 1034 CA CYS A 73 8.595 -0.406 -7.420 1.00 0.00 C ATOM 1035 C CYS A 73 8.613 1.118 -7.497 1.00 0.00 C ATOM 1036 O CYS A 73 9.627 1.753 -7.210 1.00 0.00 O ATOM 1037 CB CYS A 73 8.893 -1.000 -8.798 1.00 0.00 C ATOM 1038 SG CYS A 73 7.638 -0.616 -10.061 1.00 0.00 S ATOM 0 H CYS A 73 6.557 -0.852 -7.618 1.00 0.00 H new ATOM 0 HA CYS A 73 9.366 -0.726 -6.719 1.00 0.00 H new ATOM 0 HB2 CYS A 73 9.861 -0.632 -9.139 1.00 0.00 H new ATOM 0 HB3 CYS A 73 8.979 -2.083 -8.704 1.00 0.00 H new ATOM 0 HG CYS A 73 6.492 -1.111 -9.698 1.00 0.00 H new ATOM 1043 N GLY A 74 7.481 1.699 -7.886 1.00 0.00 N ATOM 1044 CA GLY A 74 7.388 3.143 -7.993 1.00 0.00 C ATOM 1045 C GLY A 74 7.539 3.630 -9.420 1.00 0.00 C ATOM 1046 O GLY A 74 8.040 4.728 -9.660 1.00 0.00 O ATOM 0 H GLY A 74 6.628 1.195 -8.129 1.00 0.00 H new ATOM 0 HA2 GLY A 74 6.426 3.472 -7.600 1.00 0.00 H new ATOM 0 HA3 GLY A 74 8.159 3.600 -7.373 1.00 0.00 H new ATOM 1050 N GLY A 75 7.105 2.810 -10.373 1.00 0.00 N ATOM 1051 CA GLY A 75 7.205 3.179 -11.773 1.00 0.00 C ATOM 1052 C GLY A 75 8.620 3.059 -12.304 1.00 0.00 C ATOM 1053 O GLY A 75 9.058 3.878 -13.112 1.00 0.00 O ATOM 0 H GLY A 75 6.686 1.896 -10.200 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.544 2.543 -12.361 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.858 4.204 -11.901 1.00 0.00 H new ATOM 1057 N ARG A 76 9.336 2.036 -11.850 1.00 0.00 N ATOM 1058 CA ARG A 76 10.710 1.813 -12.283 1.00 0.00 C ATOM 1059 C ARG A 76 10.852 0.455 -12.964 1.00 0.00 C ATOM 1060 O ARG A 76 11.640 0.295 -13.895 1.00 0.00 O ATOM 1061 CB ARG A 76 11.664 1.899 -11.090 1.00 0.00 C ATOM 1062 CG ARG A 76 13.031 1.291 -11.357 1.00 0.00 C ATOM 1063 CD ARG A 76 14.072 1.809 -10.378 1.00 0.00 C ATOM 1064 NE ARG A 76 15.185 0.876 -10.218 1.00 0.00 N ATOM 1065 CZ ARG A 76 16.394 1.239 -9.804 1.00 0.00 C ATOM 1066 NH1 ARG A 76 16.645 2.507 -9.510 1.00 0.00 N ATOM 1067 NH2 ARG A 76 17.355 0.332 -9.683 1.00 0.00 N ATOM 0 H ARG A 76 8.987 1.348 -11.182 1.00 0.00 H new ATOM 0 HA ARG A 76 10.968 2.590 -13.003 1.00 0.00 H new ATOM 0 HB2 ARG A 76 11.790 2.945 -10.811 1.00 0.00 H new ATOM 0 HB3 ARG A 76 11.212 1.394 -10.237 1.00 0.00 H new ATOM 0 HG2 ARG A 76 12.968 0.205 -11.282 1.00 0.00 H new ATOM 0 HG3 ARG A 76 13.341 1.523 -12.376 1.00 0.00 H new ATOM 0 HD2 ARG A 76 14.451 2.769 -10.727 1.00 0.00 H new ATOM 0 HD3 ARG A 76 13.603 1.984 -9.410 1.00 0.00 H new ATOM 0 HE ARG A 76 15.025 -0.107 -10.436 1.00 0.00 H new ATOM 0 HH11 ARG A 76 15.909 3.207 -9.601 1.00 0.00 H new ATOM 0 HH12 ARG A 76 17.574 2.783 -9.192 1.00 0.00 H new ATOM 0 HH21 ARG A 76 17.166 -0.645 -9.908 1.00 0.00 H new ATOM 0 HH22 ARG A 76 18.283 0.612 -9.365 1.00 0.00 H new ATOM 1081 N GLY A 77 10.083 -0.522 -12.491 1.00 0.00 N ATOM 1082 CA GLY A 77 10.139 -1.854 -13.066 1.00 0.00 C ATOM 1083 C GLY A 77 10.768 -2.864 -12.127 1.00 0.00 C ATOM 1084 O GLY A 77 10.705 -4.069 -12.369 1.00 0.00 O ATOM 0 H GLY A 77 9.423 -0.415 -11.721 1.00 0.00 H new ATOM 0 HA2 GLY A 77 9.130 -2.179 -13.322 1.00 0.00 H new ATOM 0 HA3 GLY A 77 10.709 -1.822 -13.995 1.00 0.00 H new ATOM 1088 N SER A 78 11.378 -2.372 -11.054 1.00 0.00 N ATOM 1089 CA SER A 78 12.027 -3.241 -10.078 1.00 0.00 C ATOM 1090 C SER A 78 12.044 -2.590 -8.698 1.00 0.00 C ATOM 1091 O SER A 78 11.858 -1.380 -8.569 1.00 0.00 O ATOM 1092 CB SER A 78 13.456 -3.562 -10.520 1.00 0.00 C ATOM 1093 OG SER A 78 13.470 -4.159 -11.805 1.00 0.00 O ATOM 0 H SER A 78 11.437 -1.377 -10.838 1.00 0.00 H new ATOM 0 HA SER A 78 11.456 -4.168 -10.017 1.00 0.00 H new ATOM 0 HB2 SER A 78 14.050 -2.648 -10.534 1.00 0.00 H new ATOM 0 HB3 SER A 78 13.921 -4.234 -9.798 1.00 0.00 H new ATOM 0 HG SER A 78 14.395 -4.353 -12.065 1.00 0.00 H new ATOM 1099 N ILE A 79 12.267 -3.402 -7.671 1.00 0.00 N ATOM 1100 CA ILE A 79 12.309 -2.907 -6.301 1.00 0.00 C ATOM 1101 C ILE A 79 13.738 -2.589 -5.875 1.00 0.00 C ATOM 1102 O ILE A 79 14.625 -3.439 -5.956 1.00 0.00 O ATOM 1103 CB ILE A 79 11.706 -3.925 -5.315 1.00 0.00 C ATOM 1104 CG1 ILE A 79 10.259 -4.243 -5.698 1.00 0.00 C ATOM 1105 CG2 ILE A 79 11.778 -3.391 -3.892 1.00 0.00 C ATOM 1106 CD1 ILE A 79 10.128 -5.420 -6.639 1.00 0.00 C ATOM 0 H ILE A 79 12.421 -4.406 -7.762 1.00 0.00 H new ATOM 0 HA ILE A 79 11.713 -1.994 -6.277 1.00 0.00 H new ATOM 0 HB ILE A 79 12.287 -4.846 -5.366 1.00 0.00 H new ATOM 0 HG12 ILE A 79 9.688 -4.447 -4.792 1.00 0.00 H new ATOM 0 HG13 ILE A 79 9.813 -3.364 -6.164 1.00 0.00 H new ATOM 0 HG21 ILE A 79 11.348 -4.122 -3.207 1.00 0.00 H new ATOM 0 HG22 ILE A 79 12.819 -3.210 -3.623 1.00 0.00 H new ATOM 0 HG23 ILE A 79 11.219 -2.458 -3.825 1.00 0.00 H new ATOM 0 HD11 ILE A 79 9.075 -5.588 -6.867 1.00 0.00 H new ATOM 0 HD12 ILE A 79 10.671 -5.211 -7.561 1.00 0.00 H new ATOM 0 HD13 ILE A 79 10.543 -6.311 -6.168 1.00 0.00 H new ATOM 1118 N ILE A 80 13.954 -1.359 -5.419 1.00 0.00 N ATOM 1119 CA ILE A 80 15.275 -0.930 -4.978 1.00 0.00 C ATOM 1120 C ILE A 80 15.509 -1.288 -3.514 1.00 0.00 C ATOM 1121 O ILE A 80 14.982 -0.634 -2.613 1.00 0.00 O ATOM 1122 CB ILE A 80 15.464 0.588 -5.160 1.00 0.00 C ATOM 1123 CG1 ILE A 80 15.452 0.950 -6.646 1.00 0.00 C ATOM 1124 CG2 ILE A 80 16.762 1.042 -4.509 1.00 0.00 C ATOM 1125 CD1 ILE A 80 15.209 2.420 -6.908 1.00 0.00 C ATOM 0 H ILE A 80 13.231 -0.643 -5.346 1.00 0.00 H new ATOM 0 HA ILE A 80 16.001 -1.455 -5.599 1.00 0.00 H new ATOM 0 HB ILE A 80 14.637 1.104 -4.673 1.00 0.00 H new ATOM 0 HG12 ILE A 80 16.406 0.663 -7.089 1.00 0.00 H new ATOM 0 HG13 ILE A 80 14.679 0.367 -7.147 1.00 0.00 H new ATOM 0 HG21 ILE A 80 16.881 2.117 -4.646 1.00 0.00 H new ATOM 0 HG22 ILE A 80 16.734 0.813 -3.444 1.00 0.00 H new ATOM 0 HG23 ILE A 80 17.602 0.522 -4.970 1.00 0.00 H new ATOM 0 HD11 ILE A 80 15.214 2.604 -7.982 1.00 0.00 H new ATOM 0 HD12 ILE A 80 14.242 2.708 -6.495 1.00 0.00 H new ATOM 0 HD13 ILE A 80 15.996 3.009 -6.436 1.00 0.00 H new ATOM 1137 N ILE A 81 16.303 -2.328 -3.284 1.00 0.00 N ATOM 1138 CA ILE A 81 16.608 -2.771 -1.929 1.00 0.00 C ATOM 1139 C ILE A 81 17.151 -1.623 -1.085 1.00 0.00 C ATOM 1140 O ILE A 81 16.825 -1.498 0.095 1.00 0.00 O ATOM 1141 CB ILE A 81 17.632 -3.921 -1.930 1.00 0.00 C ATOM 1142 CG1 ILE A 81 17.073 -5.130 -2.684 1.00 0.00 C ATOM 1143 CG2 ILE A 81 18.001 -4.303 -0.505 1.00 0.00 C ATOM 1144 CD1 ILE A 81 17.373 -5.110 -4.166 1.00 0.00 C ATOM 0 H ILE A 81 16.747 -2.880 -4.018 1.00 0.00 H new ATOM 0 HA ILE A 81 15.674 -3.128 -1.496 1.00 0.00 H new ATOM 0 HB ILE A 81 18.534 -3.584 -2.440 1.00 0.00 H new ATOM 0 HG12 ILE A 81 17.486 -6.041 -2.250 1.00 0.00 H new ATOM 0 HG13 ILE A 81 15.993 -5.170 -2.541 1.00 0.00 H new ATOM 0 HG21 ILE A 81 18.726 -5.117 -0.523 1.00 0.00 H new ATOM 0 HG22 ILE A 81 18.436 -3.441 0.002 1.00 0.00 H new ATOM 0 HG23 ILE A 81 17.107 -4.625 0.029 1.00 0.00 H new ATOM 0 HD11 ILE A 81 16.947 -5.997 -4.635 1.00 0.00 H new ATOM 0 HD12 ILE A 81 16.937 -4.217 -4.614 1.00 0.00 H new ATOM 0 HD13 ILE A 81 18.452 -5.102 -4.319 1.00 0.00 H new ATOM 1156 N SER A 82 17.981 -0.785 -1.699 1.00 0.00 N ATOM 1157 CA SER A 82 18.571 0.353 -1.004 1.00 0.00 C ATOM 1158 C SER A 82 18.475 1.617 -1.853 1.00 0.00 C ATOM 1159 O SER A 82 19.135 1.756 -2.883 1.00 0.00 O ATOM 1160 CB SER A 82 20.034 0.065 -0.662 1.00 0.00 C ATOM 1161 OG SER A 82 20.149 -0.541 0.614 1.00 0.00 O ATOM 0 H SER A 82 18.260 -0.873 -2.676 1.00 0.00 H new ATOM 0 HA SER A 82 18.014 0.513 -0.081 1.00 0.00 H new ATOM 0 HB2 SER A 82 20.466 -0.589 -1.419 1.00 0.00 H new ATOM 0 HB3 SER A 82 20.605 0.993 -0.680 1.00 0.00 H new ATOM 0 HG SER A 82 21.093 -0.717 0.809 1.00 0.00 H new ATOM 1167 N PRO A 83 17.633 2.563 -1.410 1.00 0.00 N ATOM 1168 CA PRO A 83 17.430 3.834 -2.112 1.00 0.00 C ATOM 1169 C PRO A 83 18.651 4.743 -2.030 1.00 0.00 C ATOM 1170 O PRO A 83 19.383 4.730 -1.039 1.00 0.00 O ATOM 1171 CB PRO A 83 16.245 4.461 -1.375 1.00 0.00 C ATOM 1172 CG PRO A 83 16.287 3.862 -0.011 1.00 0.00 C ATOM 1173 CD PRO A 83 16.815 2.465 -0.189 1.00 0.00 C ATOM 0 HA PRO A 83 17.257 3.688 -3.178 1.00 0.00 H new ATOM 0 HB2 PRO A 83 16.334 5.547 -1.334 1.00 0.00 H new ATOM 0 HB3 PRO A 83 15.304 4.237 -1.877 1.00 0.00 H new ATOM 0 HG2 PRO A 83 16.931 4.442 0.650 1.00 0.00 H new ATOM 0 HG3 PRO A 83 15.295 3.850 0.441 1.00 0.00 H new ATOM 0 HD2 PRO A 83 17.409 2.147 0.668 1.00 0.00 H new ATOM 0 HD3 PRO A 83 16.008 1.742 -0.303 1.00 0.00 H new ATOM 1181 N CYS A 84 18.866 5.534 -3.076 1.00 0.00 N ATOM 1182 CA CYS A 84 19.999 6.451 -3.122 1.00 0.00 C ATOM 1183 C CYS A 84 20.208 7.125 -1.770 1.00 0.00 C ATOM 1184 O CYS A 84 19.305 7.158 -0.933 1.00 0.00 O ATOM 1185 CB CYS A 84 19.780 7.510 -4.204 1.00 0.00 C ATOM 1186 SG CYS A 84 21.312 8.307 -4.785 1.00 0.00 S ATOM 0 H CYS A 84 18.270 5.558 -3.904 1.00 0.00 H new ATOM 0 HA CYS A 84 20.892 5.874 -3.362 1.00 0.00 H new ATOM 0 HB2 CYS A 84 19.279 7.047 -5.054 1.00 0.00 H new ATOM 0 HB3 CYS A 84 19.109 8.276 -3.817 1.00 0.00 H new ATOM 0 HG CYS A 84 21.237 8.509 -6.067 1.00 0.00 H new ATOM 1191 N VAL A 85 21.406 7.663 -1.562 1.00 0.00 N ATOM 1192 CA VAL A 85 21.735 8.338 -0.312 1.00 0.00 C ATOM 1193 C VAL A 85 21.935 9.833 -0.531 1.00 0.00 C ATOM 1194 O VAL A 85 22.053 10.601 0.424 1.00 0.00 O ATOM 1195 CB VAL A 85 23.007 7.748 0.326 1.00 0.00 C ATOM 1196 CG1 VAL A 85 22.820 6.268 0.620 1.00 0.00 C ATOM 1197 CG2 VAL A 85 24.210 7.974 -0.577 1.00 0.00 C ATOM 0 H VAL A 85 22.165 7.644 -2.243 1.00 0.00 H new ATOM 0 HA VAL A 85 20.893 8.183 0.363 1.00 0.00 H new ATOM 0 HB VAL A 85 23.190 8.260 1.271 1.00 0.00 H new ATOM 0 HG11 VAL A 85 23.729 5.869 1.070 1.00 0.00 H new ATOM 0 HG12 VAL A 85 21.986 6.136 1.309 1.00 0.00 H new ATOM 0 HG13 VAL A 85 22.611 5.736 -0.308 1.00 0.00 H new ATOM 0 HG21 VAL A 85 25.100 7.551 -0.111 1.00 0.00 H new ATOM 0 HG22 VAL A 85 24.039 7.490 -1.539 1.00 0.00 H new ATOM 0 HG23 VAL A 85 24.354 9.044 -0.730 1.00 0.00 H new ATOM 1207 N VAL A 86 21.973 10.240 -1.796 1.00 0.00 N ATOM 1208 CA VAL A 86 22.157 11.645 -2.142 1.00 0.00 C ATOM 1209 C VAL A 86 20.841 12.283 -2.571 1.00 0.00 C ATOM 1210 O VAL A 86 20.571 13.443 -2.262 1.00 0.00 O ATOM 1211 CB VAL A 86 23.190 11.813 -3.272 1.00 0.00 C ATOM 1212 CG1 VAL A 86 24.603 11.648 -2.734 1.00 0.00 C ATOM 1213 CG2 VAL A 86 22.918 10.822 -4.393 1.00 0.00 C ATOM 0 H VAL A 86 21.879 9.617 -2.598 1.00 0.00 H new ATOM 0 HA VAL A 86 22.524 12.146 -1.246 1.00 0.00 H new ATOM 0 HB VAL A 86 23.098 12.820 -3.678 1.00 0.00 H new ATOM 0 HG11 VAL A 86 25.319 11.770 -3.547 1.00 0.00 H new ATOM 0 HG12 VAL A 86 24.791 12.401 -1.969 1.00 0.00 H new ATOM 0 HG13 VAL A 86 24.713 10.654 -2.300 1.00 0.00 H new ATOM 0 HG21 VAL A 86 23.657 10.955 -5.183 1.00 0.00 H new ATOM 0 HG22 VAL A 86 22.981 9.806 -4.004 1.00 0.00 H new ATOM 0 HG23 VAL A 86 21.920 10.994 -4.797 1.00 0.00 H new ATOM 1223 N CYS A 87 20.024 11.516 -3.286 1.00 0.00 N ATOM 1224 CA CYS A 87 18.735 12.005 -3.759 1.00 0.00 C ATOM 1225 C CYS A 87 17.588 11.267 -3.073 1.00 0.00 C ATOM 1226 O CYS A 87 16.432 11.682 -3.155 1.00 0.00 O ATOM 1227 CB CYS A 87 18.628 11.839 -5.276 1.00 0.00 C ATOM 1228 SG CYS A 87 18.422 10.113 -5.822 1.00 0.00 S ATOM 0 H CYS A 87 20.232 10.553 -3.550 1.00 0.00 H new ATOM 0 HA CYS A 87 18.663 13.064 -3.510 1.00 0.00 H new ATOM 0 HB2 CYS A 87 17.783 12.426 -5.636 1.00 0.00 H new ATOM 0 HB3 CYS A 87 19.524 12.251 -5.740 1.00 0.00 H new ATOM 0 HG CYS A 87 19.177 9.892 -6.857 1.00 0.00 H new ATOM 1233 N ARG A 88 17.918 10.171 -2.398 1.00 0.00 N ATOM 1234 CA ARG A 88 16.916 9.374 -1.699 1.00 0.00 C ATOM 1235 C ARG A 88 15.837 8.891 -2.663 1.00 0.00 C ATOM 1236 O ARG A 88 14.644 9.040 -2.400 1.00 0.00 O ATOM 1237 CB ARG A 88 16.281 10.190 -0.572 1.00 0.00 C ATOM 1238 CG ARG A 88 17.043 10.112 0.741 1.00 0.00 C ATOM 1239 CD ARG A 88 18.361 10.866 0.666 1.00 0.00 C ATOM 1240 NE ARG A 88 18.201 12.282 0.987 1.00 0.00 N ATOM 1241 CZ ARG A 88 18.032 12.740 2.222 1.00 0.00 C ATOM 1242 NH1 ARG A 88 18.000 11.899 3.247 1.00 0.00 N ATOM 1243 NH2 ARG A 88 17.893 14.043 2.434 1.00 0.00 N ATOM 0 H ARG A 88 18.870 9.814 -2.320 1.00 0.00 H new ATOM 0 HA ARG A 88 17.413 8.503 -1.272 1.00 0.00 H new ATOM 0 HB2 ARG A 88 16.215 11.233 -0.883 1.00 0.00 H new ATOM 0 HB3 ARG A 88 15.261 9.840 -0.412 1.00 0.00 H new ATOM 0 HG2 ARG A 88 16.431 10.525 1.543 1.00 0.00 H new ATOM 0 HG3 ARG A 88 17.233 9.068 0.991 1.00 0.00 H new ATOM 0 HD2 ARG A 88 19.075 10.417 1.356 1.00 0.00 H new ATOM 0 HD3 ARG A 88 18.779 10.766 -0.336 1.00 0.00 H new ATOM 0 HE ARG A 88 18.220 12.955 0.221 1.00 0.00 H new ATOM 0 HH11 ARG A 88 18.105 10.897 3.088 1.00 0.00 H new ATOM 0 HH12 ARG A 88 17.870 12.254 4.194 1.00 0.00 H new ATOM 0 HH21 ARG A 88 17.916 14.693 1.648 1.00 0.00 H new ATOM 0 HH22 ARG A 88 17.763 14.394 3.383 1.00 0.00 H new ATOM 1257 N GLY A 89 16.264 8.312 -3.781 1.00 0.00 N ATOM 1258 CA GLY A 89 15.322 7.816 -4.767 1.00 0.00 C ATOM 1259 C GLY A 89 14.457 8.918 -5.346 1.00 0.00 C ATOM 1260 O GLY A 89 13.276 8.708 -5.622 1.00 0.00 O ATOM 0 H GLY A 89 17.246 8.178 -4.021 1.00 0.00 H new ATOM 0 HA2 GLY A 89 15.868 7.326 -5.573 1.00 0.00 H new ATOM 0 HA3 GLY A 89 14.684 7.060 -4.308 1.00 0.00 H new ATOM 1264 N ALA A 90 15.044 10.095 -5.530 1.00 0.00 N ATOM 1265 CA ALA A 90 14.319 11.233 -6.081 1.00 0.00 C ATOM 1266 C ALA A 90 14.570 11.371 -7.579 1.00 0.00 C ATOM 1267 O ALA A 90 13.689 11.788 -8.330 1.00 0.00 O ATOM 1268 CB ALA A 90 14.716 12.512 -5.357 1.00 0.00 C ATOM 0 H ALA A 90 16.020 10.286 -5.305 1.00 0.00 H new ATOM 0 HA ALA A 90 13.253 11.060 -5.932 1.00 0.00 H new ATOM 0 HB1 ALA A 90 14.167 13.354 -5.779 1.00 0.00 H new ATOM 0 HB2 ALA A 90 14.479 12.419 -4.297 1.00 0.00 H new ATOM 0 HB3 ALA A 90 15.786 12.680 -5.476 1.00 0.00 H new ATOM 1274 N GLY A 91 15.779 11.019 -8.007 1.00 0.00 N ATOM 1275 CA GLY A 91 16.123 11.112 -9.413 1.00 0.00 C ATOM 1276 C GLY A 91 16.847 12.401 -9.749 1.00 0.00 C ATOM 1277 O GLY A 91 17.372 12.556 -10.851 1.00 0.00 O ATOM 0 H GLY A 91 16.525 10.671 -7.405 1.00 0.00 H new ATOM 0 HA2 GLY A 91 16.751 10.264 -9.687 1.00 0.00 H new ATOM 0 HA3 GLY A 91 15.215 11.043 -10.011 1.00 0.00 H new ATOM 1281 N GLN A 92 16.872 13.328 -8.798 1.00 0.00 N ATOM 1282 CA GLN A 92 17.535 14.612 -9.000 1.00 0.00 C ATOM 1283 C GLN A 92 18.200 15.089 -7.713 1.00 0.00 C ATOM 1284 O GLN A 92 17.748 14.772 -6.614 1.00 0.00 O ATOM 1285 CB GLN A 92 16.530 15.657 -9.487 1.00 0.00 C ATOM 1286 CG GLN A 92 16.404 15.721 -11.000 1.00 0.00 C ATOM 1287 CD GLN A 92 15.549 14.603 -11.563 1.00 0.00 C ATOM 1288 OE1 GLN A 92 15.969 13.878 -12.465 1.00 0.00 O ATOM 1289 NE2 GLN A 92 14.341 14.457 -11.031 1.00 0.00 N ATOM 0 H GLN A 92 16.441 13.215 -7.880 1.00 0.00 H new ATOM 0 HA GLN A 92 18.307 14.479 -9.758 1.00 0.00 H new ATOM 0 HB2 GLN A 92 15.552 15.436 -9.058 1.00 0.00 H new ATOM 0 HB3 GLN A 92 16.828 16.637 -9.114 1.00 0.00 H new ATOM 0 HG2 GLN A 92 15.973 16.681 -11.284 1.00 0.00 H new ATOM 0 HG3 GLN A 92 17.398 15.673 -11.446 1.00 0.00 H new ATOM 0 HE21 GLN A 92 14.034 15.081 -10.285 1.00 0.00 H new ATOM 0 HE22 GLN A 92 13.721 13.721 -11.369 1.00 0.00 H new ATOM 1298 N ALA A 93 19.278 15.854 -7.859 1.00 0.00 N ATOM 1299 CA ALA A 93 20.004 16.377 -6.709 1.00 0.00 C ATOM 1300 C ALA A 93 20.651 17.719 -7.032 1.00 0.00 C ATOM 1301 O ALA A 93 20.689 18.140 -8.189 1.00 0.00 O ATOM 1302 CB ALA A 93 21.057 15.378 -6.251 1.00 0.00 C ATOM 0 H ALA A 93 19.667 16.125 -8.762 1.00 0.00 H new ATOM 0 HA ALA A 93 19.290 16.533 -5.900 1.00 0.00 H new ATOM 0 HB1 ALA A 93 21.592 15.782 -5.391 1.00 0.00 H new ATOM 0 HB2 ALA A 93 20.573 14.442 -5.971 1.00 0.00 H new ATOM 0 HB3 ALA A 93 21.761 15.194 -7.062 1.00 0.00 H new ATOM 1308 N LYS A 94 21.158 18.390 -6.003 1.00 0.00 N ATOM 1309 CA LYS A 94 21.805 19.685 -6.177 1.00 0.00 C ATOM 1310 C LYS A 94 23.190 19.523 -6.793 1.00 0.00 C ATOM 1311 O LYS A 94 24.111 19.022 -6.149 1.00 0.00 O ATOM 1312 CB LYS A 94 21.914 20.408 -4.832 1.00 0.00 C ATOM 1313 CG LYS A 94 20.570 20.712 -4.194 1.00 0.00 C ATOM 1314 CD LYS A 94 20.719 21.628 -2.990 1.00 0.00 C ATOM 1315 CE LYS A 94 19.382 21.870 -2.306 1.00 0.00 C ATOM 1316 NZ LYS A 94 19.548 22.536 -0.984 1.00 0.00 N ATOM 0 H LYS A 94 21.133 18.058 -5.039 1.00 0.00 H new ATOM 0 HA LYS A 94 21.193 20.281 -6.855 1.00 0.00 H new ATOM 0 HB2 LYS A 94 22.502 19.797 -4.147 1.00 0.00 H new ATOM 0 HB3 LYS A 94 22.459 21.341 -4.974 1.00 0.00 H new ATOM 0 HG2 LYS A 94 19.915 21.179 -4.929 1.00 0.00 H new ATOM 0 HG3 LYS A 94 20.093 19.781 -3.887 1.00 0.00 H new ATOM 0 HD2 LYS A 94 21.418 21.186 -2.280 1.00 0.00 H new ATOM 0 HD3 LYS A 94 21.145 22.580 -3.306 1.00 0.00 H new ATOM 0 HE2 LYS A 94 18.752 22.487 -2.947 1.00 0.00 H new ATOM 0 HE3 LYS A 94 18.865 20.920 -2.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 18.614 22.683 -0.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 20.128 21.936 -0.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 20.018 23.455 -1.115 1.00 0.00 H new