USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 369 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 43 CYS SG : rot 20:sc= 0.862 USER MOD Set 1.2: A 45 HIS : no HE2:sc= -4.1! K(o=-4.2!,f=-0.53) USER MOD Set 1.3: A 59 CYS SG : rot -148:sc= 1.4 USER MOD Set 1.4: A 62 CYS SG : rot -126:sc= -2.39! USER MOD Set 2.1: A 28 CYS SG : rot 17:sc= 1.71 USER MOD Set 2.2: A 31 CYS SG : rot -52:sc= 1.08 USER MOD Set 2.3: A 49 CYS SG : rot -88:sc= 0.0631 USER MOD Set 2.4: A 52 CYS SG : rot 145:sc= 0.825 USER MOD Set 3.1: A 29 LYS NZ :NH3+ -155:sc= 0 (180deg=0) USER MOD Set 3.2: A 61 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 176:sc= -0.561 (180deg=-0.619) USER MOD Single : A 35 ASN : amide:sc=-0.00103 X(o=-0.001,f=-0.001) USER MOD Single : A 48 THR OG1 : rot -115:sc= 0.738 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= -0.318 X(o=-0.32,f=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN : amide:sc= -3.43 K(o=-3.4,f=-1.3!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 396 N LEU A 27 0.054 -2.010 6.636 1.00 0.00 N ATOM 397 CA LEU A 27 -0.118 -0.588 6.363 1.00 0.00 C ATOM 398 C LEU A 27 0.797 0.251 7.249 1.00 0.00 C ATOM 399 O LEU A 27 1.573 -0.284 8.041 1.00 0.00 O ATOM 400 CB LEU A 27 -1.576 -0.179 6.585 1.00 0.00 C ATOM 401 CG LEU A 27 -2.009 0.000 8.040 1.00 0.00 C ATOM 402 CD1 LEU A 27 -1.225 -0.934 8.949 1.00 0.00 C ATOM 403 CD2 LEU A 27 -1.830 1.447 8.476 1.00 0.00 C ATOM 0 HA LEU A 27 0.150 -0.408 5.322 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.754 0.757 6.056 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.217 -0.931 6.126 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.066 -0.253 8.118 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.547 -0.792 9.981 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.405 -1.967 8.651 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.161 -0.713 8.867 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.143 1.556 9.514 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.781 1.728 8.382 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.437 2.095 7.844 1.00 0.00 H new ATOM 415 N CYS A 28 0.700 1.569 7.112 1.00 0.00 N ATOM 416 CA CYS A 28 1.518 2.483 7.900 1.00 0.00 C ATOM 417 C CYS A 28 1.694 1.964 9.325 1.00 0.00 C ATOM 418 O CYS A 28 0.914 1.138 9.797 1.00 0.00 O ATOM 419 CB CYS A 28 0.882 3.875 7.927 1.00 0.00 C ATOM 420 SG CYS A 28 2.002 5.192 8.501 1.00 0.00 S ATOM 0 H CYS A 28 0.062 2.028 6.462 1.00 0.00 H new ATOM 0 HA CYS A 28 2.500 2.549 7.432 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.531 4.122 6.925 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.006 3.850 8.575 1.00 0.00 H new ATOM 0 HG CYS A 28 3.231 4.772 8.445 1.00 0.00 H new ATOM 425 N LYS A 29 2.724 2.456 10.004 1.00 0.00 N ATOM 426 CA LYS A 29 3.004 2.045 11.375 1.00 0.00 C ATOM 427 C LYS A 29 3.013 3.248 12.312 1.00 0.00 C ATOM 428 O LYS A 29 2.723 3.121 13.502 1.00 0.00 O ATOM 429 CB LYS A 29 4.349 1.319 11.447 1.00 0.00 C ATOM 430 CG LYS A 29 4.469 0.161 10.472 1.00 0.00 C ATOM 431 CD LYS A 29 5.331 -0.956 11.035 1.00 0.00 C ATOM 432 CE LYS A 29 6.766 -0.500 11.247 1.00 0.00 C ATOM 433 NZ LYS A 29 7.521 -1.435 12.126 1.00 0.00 N ATOM 0 H LYS A 29 3.380 3.141 9.627 1.00 0.00 H new ATOM 0 HA LYS A 29 2.214 1.365 11.693 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.149 2.033 11.250 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.497 0.946 12.461 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.476 -0.226 10.241 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.899 0.516 9.535 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.913 -1.297 11.982 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.315 -1.807 10.354 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.269 -0.422 10.283 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.769 0.496 11.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.302 -0.925 12.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.883 -1.820 12.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.906 -2.214 11.555 1.00 0.00 H new ATOM 447 N ILE A 30 3.344 4.414 11.768 1.00 0.00 N ATOM 448 CA ILE A 30 3.388 5.639 12.557 1.00 0.00 C ATOM 449 C ILE A 30 1.982 6.142 12.869 1.00 0.00 C ATOM 450 O ILE A 30 1.574 6.196 14.029 1.00 0.00 O ATOM 451 CB ILE A 30 4.168 6.750 11.828 1.00 0.00 C ATOM 452 CG1 ILE A 30 5.657 6.404 11.772 1.00 0.00 C ATOM 453 CG2 ILE A 30 3.954 8.088 12.521 1.00 0.00 C ATOM 454 CD1 ILE A 30 6.020 5.479 10.632 1.00 0.00 C ATOM 0 H ILE A 30 3.586 4.536 10.785 1.00 0.00 H new ATOM 0 HA ILE A 30 3.900 5.397 13.488 1.00 0.00 H new ATOM 0 HB ILE A 30 3.794 6.828 10.807 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.232 7.325 11.679 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.949 5.939 12.714 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.511 8.863 11.995 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.893 8.336 12.514 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.305 8.025 13.551 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.091 5.277 10.654 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.472 4.543 10.735 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.759 5.950 9.684 1.00 0.00 H new ATOM 466 N CYS A 31 1.245 6.508 11.826 1.00 0.00 N ATOM 467 CA CYS A 31 -0.116 7.005 11.987 1.00 0.00 C ATOM 468 C CYS A 31 -1.124 5.861 11.919 1.00 0.00 C ATOM 469 O CYS A 31 -2.154 5.887 12.593 1.00 0.00 O ATOM 470 CB CYS A 31 -0.433 8.043 10.909 1.00 0.00 C ATOM 471 SG CYS A 31 -0.735 7.334 9.259 1.00 0.00 S ATOM 0 H CYS A 31 1.568 6.470 10.859 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.191 7.475 12.968 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.311 8.612 11.215 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.396 8.748 10.844 1.00 0.00 H new ATOM 0 HG CYS A 31 0.246 6.543 8.940 1.00 0.00 H new ATOM 476 N MET A 32 -0.820 4.859 11.101 1.00 0.00 N ATOM 477 CA MET A 32 -1.699 3.706 10.946 1.00 0.00 C ATOM 478 C MET A 32 -3.064 4.130 10.416 1.00 0.00 C ATOM 479 O MET A 32 -4.099 3.682 10.910 1.00 0.00 O ATOM 480 CB MET A 32 -1.861 2.978 12.282 1.00 0.00 C ATOM 481 CG MET A 32 -0.621 2.210 12.709 1.00 0.00 C ATOM 482 SD MET A 32 -1.003 0.825 13.799 1.00 0.00 S ATOM 483 CE MET A 32 -1.365 -0.458 12.602 1.00 0.00 C ATOM 0 H MET A 32 0.028 4.822 10.535 1.00 0.00 H new ATOM 0 HA MET A 32 -1.244 3.028 10.224 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.112 3.705 13.054 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.700 2.286 12.210 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.105 1.839 11.823 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.065 2.888 13.216 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.551 -1.398 13.121 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.248 -0.180 12.027 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.516 -0.577 11.928 1.00 0.00 H new ATOM 493 N ASP A 33 -3.060 4.997 9.409 1.00 0.00 N ATOM 494 CA ASP A 33 -4.299 5.481 8.811 1.00 0.00 C ATOM 495 C ASP A 33 -4.366 5.120 7.331 1.00 0.00 C ATOM 496 O ASP A 33 -5.376 4.604 6.852 1.00 0.00 O ATOM 497 CB ASP A 33 -4.417 6.996 8.986 1.00 0.00 C ATOM 498 CG ASP A 33 -5.839 7.490 8.810 1.00 0.00 C ATOM 499 OD1 ASP A 33 -6.439 7.206 7.753 1.00 0.00 O ATOM 500 OD2 ASP A 33 -6.352 8.162 9.730 1.00 0.00 O ATOM 0 H ASP A 33 -2.212 5.379 8.990 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.132 4.998 9.321 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.059 7.273 9.978 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -3.770 7.494 8.263 1.00 0.00 H new ATOM 505 N ARG A 34 -3.284 5.397 6.610 1.00 0.00 N ATOM 506 CA ARG A 34 -3.220 5.104 5.183 1.00 0.00 C ATOM 507 C ARG A 34 -2.409 3.838 4.924 1.00 0.00 C ATOM 508 O ARG A 34 -1.711 3.345 5.808 1.00 0.00 O ATOM 509 CB ARG A 34 -2.603 6.282 4.427 1.00 0.00 C ATOM 510 CG ARG A 34 -3.363 7.586 4.605 1.00 0.00 C ATOM 511 CD ARG A 34 -2.929 8.628 3.586 1.00 0.00 C ATOM 512 NE ARG A 34 -3.741 8.578 2.373 1.00 0.00 N ATOM 513 CZ ARG A 34 -3.278 8.886 1.166 1.00 0.00 C ATOM 514 NH1 ARG A 34 -2.016 9.263 1.012 1.00 0.00 N ATOM 515 NH2 ARG A 34 -4.078 8.817 0.110 1.00 0.00 N ATOM 0 H ARG A 34 -2.440 5.824 6.991 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.237 4.943 4.824 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.576 6.421 4.764 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.560 6.039 3.365 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.433 7.401 4.505 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.198 7.970 5.612 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.001 9.621 4.030 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.882 8.469 3.328 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.716 8.291 2.457 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.398 9.317 1.821 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.664 9.499 0.084 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -5.049 8.527 0.224 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.722 9.054 -0.816 1.00 0.00 H new ATOM 529 N ASN A 35 -2.508 3.318 3.705 1.00 0.00 N ATOM 530 CA ASN A 35 -1.785 2.108 3.329 1.00 0.00 C ATOM 531 C ASN A 35 -0.414 2.451 2.754 1.00 0.00 C ATOM 532 O ASN A 35 -0.312 3.048 1.682 1.00 0.00 O ATOM 533 CB ASN A 35 -2.592 1.303 2.309 1.00 0.00 C ATOM 534 CG ASN A 35 -4.078 1.310 2.612 1.00 0.00 C ATOM 535 OD1 ASN A 35 -4.880 1.822 1.830 1.00 0.00 O ATOM 536 ND2 ASN A 35 -4.453 0.740 3.752 1.00 0.00 N ATOM 0 H ASN A 35 -3.081 3.715 2.961 1.00 0.00 H new ATOM 0 HA ASN A 35 -1.643 1.505 4.226 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.425 1.713 1.313 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.232 0.274 2.295 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.440 0.715 4.009 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -3.754 0.328 4.370 1.00 0.00 H new ATOM 543 N ILE A 36 0.636 2.068 3.472 1.00 0.00 N ATOM 544 CA ILE A 36 2.000 2.333 3.032 1.00 0.00 C ATOM 545 C ILE A 36 2.166 2.033 1.546 1.00 0.00 C ATOM 546 O ILE A 36 1.929 0.911 1.099 1.00 0.00 O ATOM 547 CB ILE A 36 3.020 1.500 3.830 1.00 0.00 C ATOM 548 CG1 ILE A 36 2.535 0.056 3.969 1.00 0.00 C ATOM 549 CG2 ILE A 36 3.255 2.121 5.199 1.00 0.00 C ATOM 550 CD1 ILE A 36 3.075 -0.869 2.901 1.00 0.00 C ATOM 0 H ILE A 36 0.568 1.573 4.361 1.00 0.00 H new ATOM 0 HA ILE A 36 2.189 3.392 3.210 1.00 0.00 H new ATOM 0 HB ILE A 36 3.966 1.494 3.288 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.826 -0.324 4.948 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.446 0.042 3.933 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.978 1.521 5.751 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.640 3.133 5.078 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.315 2.154 5.750 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.689 -1.876 3.063 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.762 -0.514 1.919 1.00 0.00 H new ATOM 0 HD13 ILE A 36 4.164 -0.885 2.950 1.00 0.00 H new ATOM 562 N ALA A 37 2.576 3.043 0.786 1.00 0.00 N ATOM 563 CA ALA A 37 2.778 2.887 -0.649 1.00 0.00 C ATOM 564 C ALA A 37 4.090 3.526 -1.091 1.00 0.00 C ATOM 565 O ALA A 37 4.307 3.760 -2.281 1.00 0.00 O ATOM 566 CB ALA A 37 1.610 3.490 -1.415 1.00 0.00 C ATOM 0 H ALA A 37 2.775 3.979 1.140 1.00 0.00 H new ATOM 0 HA ALA A 37 2.831 1.821 -0.870 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.774 3.366 -2.485 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.688 2.985 -1.129 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.530 4.551 -1.180 1.00 0.00 H new ATOM 572 N ILE A 38 4.961 3.807 -0.127 1.00 0.00 N ATOM 573 CA ILE A 38 6.251 4.419 -0.419 1.00 0.00 C ATOM 574 C ILE A 38 7.364 3.769 0.395 1.00 0.00 C ATOM 575 O ILE A 38 7.141 3.305 1.513 1.00 0.00 O ATOM 576 CB ILE A 38 6.235 5.932 -0.129 1.00 0.00 C ATOM 577 CG1 ILE A 38 5.209 6.633 -1.022 1.00 0.00 C ATOM 578 CG2 ILE A 38 7.620 6.525 -0.337 1.00 0.00 C ATOM 579 CD1 ILE A 38 5.604 6.671 -2.482 1.00 0.00 C ATOM 0 H ILE A 38 4.796 3.621 0.862 1.00 0.00 H new ATOM 0 HA ILE A 38 6.441 4.263 -1.481 1.00 0.00 H new ATOM 0 HB ILE A 38 5.948 6.085 0.911 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.249 6.125 -0.927 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.066 7.653 -0.666 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.593 7.595 -0.128 1.00 0.00 H new ATOM 0 HG22 ILE A 38 8.328 6.042 0.337 1.00 0.00 H new ATOM 0 HG23 ILE A 38 7.933 6.364 -1.369 1.00 0.00 H new ATOM 0 HD11 ILE A 38 4.831 7.182 -3.055 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.548 7.205 -2.590 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.718 5.653 -2.855 1.00 0.00 H new ATOM 591 N VAL A 39 8.566 3.740 -0.173 1.00 0.00 N ATOM 592 CA VAL A 39 9.716 3.149 0.501 1.00 0.00 C ATOM 593 C VAL A 39 10.808 4.186 0.735 1.00 0.00 C ATOM 594 O VAL A 39 10.667 5.349 0.355 1.00 0.00 O ATOM 595 CB VAL A 39 10.301 1.977 -0.309 1.00 0.00 C ATOM 596 CG1 VAL A 39 9.189 1.070 -0.815 1.00 0.00 C ATOM 597 CG2 VAL A 39 11.143 2.497 -1.465 1.00 0.00 C ATOM 0 H VAL A 39 8.768 4.119 -1.098 1.00 0.00 H new ATOM 0 HA VAL A 39 9.362 2.775 1.462 1.00 0.00 H new ATOM 0 HB VAL A 39 10.946 1.391 0.346 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.621 0.248 -1.385 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.631 0.671 0.032 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.517 1.641 -1.455 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.549 1.656 -2.027 1.00 0.00 H new ATOM 0 HG22 VAL A 39 10.522 3.107 -2.122 1.00 0.00 H new ATOM 0 HG23 VAL A 39 11.962 3.102 -1.075 1.00 0.00 H new ATOM 607 N PHE A 40 11.899 3.758 1.362 1.00 0.00 N ATOM 608 CA PHE A 40 13.017 4.650 1.647 1.00 0.00 C ATOM 609 C PHE A 40 14.267 4.215 0.888 1.00 0.00 C ATOM 610 O PHE A 40 14.415 3.046 0.530 1.00 0.00 O ATOM 611 CB PHE A 40 13.303 4.678 3.150 1.00 0.00 C ATOM 612 CG PHE A 40 12.180 5.254 3.964 1.00 0.00 C ATOM 613 CD1 PHE A 40 11.575 6.444 3.590 1.00 0.00 C ATOM 614 CD2 PHE A 40 11.728 4.605 5.102 1.00 0.00 C ATOM 615 CE1 PHE A 40 10.542 6.976 4.338 1.00 0.00 C ATOM 616 CE2 PHE A 40 10.695 5.133 5.853 1.00 0.00 C ATOM 617 CZ PHE A 40 10.100 6.319 5.470 1.00 0.00 C ATOM 0 H PHE A 40 12.033 2.799 1.682 1.00 0.00 H new ATOM 0 HA PHE A 40 12.744 5.652 1.317 1.00 0.00 H new ATOM 0 HB2 PHE A 40 13.505 3.663 3.492 1.00 0.00 H new ATOM 0 HB3 PHE A 40 14.207 5.261 3.329 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.915 6.961 2.705 1.00 0.00 H new ATOM 0 HD2 PHE A 40 12.188 3.676 5.405 1.00 0.00 H new ATOM 0 HE1 PHE A 40 10.080 7.905 4.038 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.353 4.618 6.739 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.291 6.732 6.054 1.00 0.00 H new ATOM 627 N VAL A 41 15.165 5.165 0.645 1.00 0.00 N ATOM 628 CA VAL A 41 16.402 4.881 -0.072 1.00 0.00 C ATOM 629 C VAL A 41 17.612 5.412 0.690 1.00 0.00 C ATOM 630 O VAL A 41 17.590 6.507 1.253 1.00 0.00 O ATOM 631 CB VAL A 41 16.388 5.497 -1.483 1.00 0.00 C ATOM 632 CG1 VAL A 41 17.739 5.319 -2.158 1.00 0.00 C ATOM 633 CG2 VAL A 41 15.279 4.878 -2.322 1.00 0.00 C ATOM 0 H VAL A 41 15.059 6.137 0.934 1.00 0.00 H new ATOM 0 HA VAL A 41 16.476 3.797 -0.158 1.00 0.00 H new ATOM 0 HB VAL A 41 16.193 6.565 -1.392 1.00 0.00 H new ATOM 0 HG11 VAL A 41 17.709 5.761 -3.154 1.00 0.00 H new ATOM 0 HG12 VAL A 41 18.510 5.812 -1.565 1.00 0.00 H new ATOM 0 HG13 VAL A 41 17.968 4.256 -2.239 1.00 0.00 H new ATOM 0 HG21 VAL A 41 15.283 5.324 -3.316 1.00 0.00 H new ATOM 0 HG22 VAL A 41 15.443 3.804 -2.406 1.00 0.00 H new ATOM 0 HG23 VAL A 41 14.316 5.062 -1.845 1.00 0.00 H new ATOM 643 N PRO A 42 18.694 4.620 0.708 1.00 0.00 N ATOM 644 CA PRO A 42 18.731 3.315 0.042 1.00 0.00 C ATOM 645 C PRO A 42 17.844 2.285 0.734 1.00 0.00 C ATOM 646 O PRO A 42 17.018 1.633 0.096 1.00 0.00 O ATOM 647 CB PRO A 42 20.203 2.907 0.143 1.00 0.00 C ATOM 648 CG PRO A 42 20.717 3.636 1.335 1.00 0.00 C ATOM 649 CD PRO A 42 19.965 4.937 1.382 1.00 0.00 C ATOM 0 HA PRO A 42 18.358 3.369 -0.981 1.00 0.00 H new ATOM 0 HB2 PRO A 42 20.308 1.829 0.263 1.00 0.00 H new ATOM 0 HB3 PRO A 42 20.753 3.182 -0.757 1.00 0.00 H new ATOM 0 HG2 PRO A 42 20.555 3.059 2.245 1.00 0.00 H new ATOM 0 HG3 PRO A 42 21.790 3.808 1.254 1.00 0.00 H new ATOM 0 HD2 PRO A 42 19.804 5.271 2.407 1.00 0.00 H new ATOM 0 HD3 PRO A 42 20.505 5.732 0.868 1.00 0.00 H new ATOM 657 N CYS A 43 18.020 2.145 2.044 1.00 0.00 N ATOM 658 CA CYS A 43 17.236 1.195 2.824 1.00 0.00 C ATOM 659 C CYS A 43 15.762 1.256 2.434 1.00 0.00 C ATOM 660 O CYS A 43 15.082 2.249 2.689 1.00 0.00 O ATOM 661 CB CYS A 43 17.391 1.480 4.319 1.00 0.00 C ATOM 662 SG CYS A 43 16.540 2.989 4.881 1.00 0.00 S ATOM 0 H CYS A 43 18.699 2.678 2.588 1.00 0.00 H new ATOM 0 HA CYS A 43 17.609 0.193 2.611 1.00 0.00 H new ATOM 0 HB2 CYS A 43 17.008 0.629 4.882 1.00 0.00 H new ATOM 0 HB3 CYS A 43 18.452 1.566 4.553 1.00 0.00 H new ATOM 0 HG CYS A 43 15.619 3.313 4.023 1.00 0.00 H new ATOM 667 N GLY A 44 15.275 0.186 1.812 1.00 0.00 N ATOM 668 CA GLY A 44 13.886 0.138 1.397 1.00 0.00 C ATOM 669 C GLY A 44 12.968 -0.359 2.496 1.00 0.00 C ATOM 670 O GLY A 44 12.915 -1.557 2.777 1.00 0.00 O ATOM 0 H GLY A 44 15.818 -0.648 1.588 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.569 1.133 1.086 1.00 0.00 H new ATOM 0 HA3 GLY A 44 13.792 -0.513 0.528 1.00 0.00 H new ATOM 674 N HIS A 45 12.245 0.563 3.123 1.00 0.00 N ATOM 675 CA HIS A 45 11.326 0.213 4.200 1.00 0.00 C ATOM 676 C HIS A 45 9.984 0.916 4.020 1.00 0.00 C ATOM 677 O HIS A 45 9.851 2.106 4.312 1.00 0.00 O ATOM 678 CB HIS A 45 11.930 0.581 5.555 1.00 0.00 C ATOM 679 CG HIS A 45 13.146 -0.220 5.907 1.00 0.00 C ATOM 680 ND1 HIS A 45 14.417 0.313 5.934 1.00 0.00 N ATOM 681 CD2 HIS A 45 13.279 -1.523 6.248 1.00 0.00 C ATOM 682 CE1 HIS A 45 15.280 -0.627 6.276 1.00 0.00 C ATOM 683 NE2 HIS A 45 14.615 -1.751 6.472 1.00 0.00 N ATOM 0 H HIS A 45 12.278 1.559 2.904 1.00 0.00 H new ATOM 0 HA HIS A 45 11.159 -0.864 4.166 1.00 0.00 H new ATOM 0 HB2 HIS A 45 12.191 1.639 5.552 1.00 0.00 H new ATOM 0 HB3 HIS A 45 11.176 0.441 6.330 1.00 0.00 H new ATOM 0 HD1 HIS A 45 14.654 1.282 5.723 1.00 0.00 H new ATOM 0 HD2 HIS A 45 12.483 -2.248 6.329 1.00 0.00 H new ATOM 0 HE1 HIS A 45 16.347 -0.498 6.378 1.00 0.00 H new ATOM 691 N LEU A 46 8.993 0.175 3.538 1.00 0.00 N ATOM 692 CA LEU A 46 7.661 0.728 3.318 1.00 0.00 C ATOM 693 C LEU A 46 6.875 0.791 4.624 1.00 0.00 C ATOM 694 O LEU A 46 5.691 0.457 4.665 1.00 0.00 O ATOM 695 CB LEU A 46 6.901 -0.114 2.292 1.00 0.00 C ATOM 696 CG LEU A 46 6.951 -1.629 2.497 1.00 0.00 C ATOM 697 CD1 LEU A 46 8.185 -2.216 1.830 1.00 0.00 C ATOM 698 CD2 LEU A 46 6.933 -1.967 3.980 1.00 0.00 C ATOM 0 H LEU A 46 9.086 -0.810 3.292 1.00 0.00 H new ATOM 0 HA LEU A 46 7.774 1.742 2.934 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.857 0.199 2.297 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.297 0.112 1.302 1.00 0.00 H new ATOM 0 HG LEU A 46 6.068 -2.069 2.034 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.205 -3.295 1.986 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.156 -2.004 0.761 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.080 -1.770 2.264 1.00 0.00 H new ATOM 0 HD21 LEU A 46 6.969 -3.049 4.107 1.00 0.00 H new ATOM 0 HD22 LEU A 46 7.798 -1.515 4.467 1.00 0.00 H new ATOM 0 HD23 LEU A 46 6.019 -1.579 4.431 1.00 0.00 H new ATOM 710 N VAL A 47 7.542 1.225 5.689 1.00 0.00 N ATOM 711 CA VAL A 47 6.906 1.335 6.996 1.00 0.00 C ATOM 712 C VAL A 47 6.284 2.714 7.190 1.00 0.00 C ATOM 713 O VAL A 47 5.996 3.126 8.314 1.00 0.00 O ATOM 714 CB VAL A 47 7.910 1.073 8.134 1.00 0.00 C ATOM 715 CG1 VAL A 47 8.504 -0.322 8.010 1.00 0.00 C ATOM 716 CG2 VAL A 47 9.005 2.129 8.132 1.00 0.00 C ATOM 0 H VAL A 47 8.522 1.506 5.672 1.00 0.00 H new ATOM 0 HA VAL A 47 6.123 0.577 7.031 1.00 0.00 H new ATOM 0 HB VAL A 47 7.380 1.134 9.084 1.00 0.00 H new ATOM 0 HG11 VAL A 47 9.211 -0.490 8.822 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.707 -1.063 8.064 1.00 0.00 H new ATOM 0 HG13 VAL A 47 9.020 -0.414 7.055 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.706 1.928 8.943 1.00 0.00 H new ATOM 0 HG22 VAL A 47 9.535 2.102 7.180 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.561 3.114 8.272 1.00 0.00 H new ATOM 726 N THR A 48 6.080 3.426 6.086 1.00 0.00 N ATOM 727 CA THR A 48 5.493 4.759 6.133 1.00 0.00 C ATOM 728 C THR A 48 4.607 5.013 4.919 1.00 0.00 C ATOM 729 O THR A 48 4.885 4.527 3.822 1.00 0.00 O ATOM 730 CB THR A 48 6.580 5.849 6.199 1.00 0.00 C ATOM 731 OG1 THR A 48 7.504 5.685 5.118 1.00 0.00 O ATOM 732 CG2 THR A 48 7.325 5.790 7.524 1.00 0.00 C ATOM 0 H THR A 48 6.313 3.101 5.148 1.00 0.00 H new ATOM 0 HA THR A 48 4.886 4.806 7.037 1.00 0.00 H new ATOM 0 HB THR A 48 6.095 6.821 6.116 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.387 5.454 5.475 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.087 6.569 7.548 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.623 5.944 8.343 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.799 4.815 7.632 1.00 0.00 H new ATOM 740 N CYS A 49 3.540 5.779 5.121 1.00 0.00 N ATOM 741 CA CYS A 49 2.612 6.098 4.043 1.00 0.00 C ATOM 742 C CYS A 49 2.979 7.426 3.386 1.00 0.00 C ATOM 743 O CYS A 49 3.597 8.290 4.008 1.00 0.00 O ATOM 744 CB CYS A 49 1.179 6.159 4.576 1.00 0.00 C ATOM 745 SG CYS A 49 0.897 7.477 5.802 1.00 0.00 S ATOM 0 H CYS A 49 3.297 6.190 6.022 1.00 0.00 H new ATOM 0 HA CYS A 49 2.680 5.310 3.293 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.497 6.305 3.738 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.929 5.199 5.027 1.00 0.00 H new ATOM 0 HG CYS A 49 1.173 7.030 6.991 1.00 0.00 H new ATOM 750 N LYS A 50 2.593 7.582 2.124 1.00 0.00 N ATOM 751 CA LYS A 50 2.879 8.803 1.381 1.00 0.00 C ATOM 752 C LYS A 50 2.856 10.018 2.303 1.00 0.00 C ATOM 753 O LYS A 50 3.740 10.872 2.240 1.00 0.00 O ATOM 754 CB LYS A 50 1.862 8.987 0.252 1.00 0.00 C ATOM 755 CG LYS A 50 2.412 9.747 -0.943 1.00 0.00 C ATOM 756 CD LYS A 50 1.338 9.993 -1.990 1.00 0.00 C ATOM 757 CE LYS A 50 0.943 8.705 -2.696 1.00 0.00 C ATOM 758 NZ LYS A 50 -0.059 8.947 -3.771 1.00 0.00 N ATOM 0 H LYS A 50 2.081 6.877 1.594 1.00 0.00 H new ATOM 0 HA LYS A 50 3.877 8.713 0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.517 8.007 -0.078 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.992 9.517 0.640 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.823 10.700 -0.611 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.232 9.184 -1.387 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.461 10.433 -1.516 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.701 10.714 -2.722 1.00 0.00 H new ATOM 0 HE2 LYS A 50 1.830 8.239 -3.125 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.534 8.003 -1.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.302 8.045 -4.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.916 9.368 -3.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.340 9.597 -4.478 1.00 0.00 H new ATOM 772 N GLN A 51 1.841 10.088 3.158 1.00 0.00 N ATOM 773 CA GLN A 51 1.704 11.199 4.093 1.00 0.00 C ATOM 774 C GLN A 51 2.897 11.260 5.042 1.00 0.00 C ATOM 775 O GLN A 51 3.637 12.244 5.063 1.00 0.00 O ATOM 776 CB GLN A 51 0.407 11.064 4.892 1.00 0.00 C ATOM 777 CG GLN A 51 -0.786 11.739 4.235 1.00 0.00 C ATOM 778 CD GLN A 51 -1.814 12.217 5.241 1.00 0.00 C ATOM 779 OE1 GLN A 51 -2.034 13.418 5.397 1.00 0.00 O ATOM 780 NE2 GLN A 51 -2.450 11.277 5.930 1.00 0.00 N ATOM 0 H GLN A 51 1.101 9.389 3.223 1.00 0.00 H new ATOM 0 HA GLN A 51 1.672 12.124 3.518 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.184 10.006 5.031 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.555 11.491 5.884 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.439 12.587 3.645 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -1.258 11.041 3.543 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.236 10.293 5.768 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -3.153 11.539 6.621 1.00 0.00 H new ATOM 789 N CYS A 52 3.077 10.204 5.827 1.00 0.00 N ATOM 790 CA CYS A 52 4.178 10.137 6.780 1.00 0.00 C ATOM 791 C CYS A 52 5.521 10.296 6.071 1.00 0.00 C ATOM 792 O CYS A 52 6.311 11.177 6.409 1.00 0.00 O ATOM 793 CB CYS A 52 4.144 8.809 7.539 1.00 0.00 C ATOM 794 SG CYS A 52 2.809 8.692 8.772 1.00 0.00 S ATOM 0 H CYS A 52 2.474 9.382 5.822 1.00 0.00 H new ATOM 0 HA CYS A 52 4.062 10.956 7.490 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.034 7.996 6.822 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.101 8.665 8.040 1.00 0.00 H new ATOM 0 HG CYS A 52 2.371 7.469 8.822 1.00 0.00 H new ATOM 799 N ALA A 53 5.770 9.438 5.088 1.00 0.00 N ATOM 800 CA ALA A 53 7.014 9.485 4.330 1.00 0.00 C ATOM 801 C ALA A 53 7.478 10.923 4.124 1.00 0.00 C ATOM 802 O ALA A 53 8.675 11.206 4.136 1.00 0.00 O ATOM 803 CB ALA A 53 6.843 8.786 2.990 1.00 0.00 C ATOM 0 H ALA A 53 5.127 8.702 4.798 1.00 0.00 H new ATOM 0 HA ALA A 53 7.780 8.963 4.904 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.780 8.829 2.435 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.567 7.745 3.155 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.059 9.283 2.418 1.00 0.00 H new ATOM 809 N GLU A 54 6.521 11.826 3.933 1.00 0.00 N ATOM 810 CA GLU A 54 6.833 13.235 3.722 1.00 0.00 C ATOM 811 C GLU A 54 7.206 13.913 5.038 1.00 0.00 C ATOM 812 O GLU A 54 8.153 14.696 5.098 1.00 0.00 O ATOM 813 CB GLU A 54 5.642 13.954 3.085 1.00 0.00 C ATOM 814 CG GLU A 54 5.412 13.579 1.631 1.00 0.00 C ATOM 815 CD GLU A 54 4.683 14.661 0.858 1.00 0.00 C ATOM 816 OE1 GLU A 54 5.353 15.595 0.370 1.00 0.00 O ATOM 817 OE2 GLU A 54 3.443 14.573 0.740 1.00 0.00 O ATOM 0 H GLU A 54 5.525 11.607 3.920 1.00 0.00 H new ATOM 0 HA GLU A 54 7.687 13.294 3.048 1.00 0.00 H new ATOM 0 HB2 GLU A 54 4.743 13.726 3.657 1.00 0.00 H new ATOM 0 HB3 GLU A 54 5.799 15.030 3.153 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.372 13.381 1.154 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.837 12.654 1.585 1.00 0.00 H new ATOM 824 N ALA A 55 6.453 13.605 6.089 1.00 0.00 N ATOM 825 CA ALA A 55 6.704 14.182 7.404 1.00 0.00 C ATOM 826 C ALA A 55 8.042 13.711 7.964 1.00 0.00 C ATOM 827 O ALA A 55 8.829 14.509 8.473 1.00 0.00 O ATOM 828 CB ALA A 55 5.575 13.828 8.360 1.00 0.00 C ATOM 0 H ALA A 55 5.664 12.959 6.055 1.00 0.00 H new ATOM 0 HA ALA A 55 6.747 15.266 7.296 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.776 14.265 9.338 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.634 14.220 7.973 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.505 12.744 8.455 1.00 0.00 H new ATOM 834 N VAL A 56 8.293 12.409 7.867 1.00 0.00 N ATOM 835 CA VAL A 56 9.536 11.832 8.364 1.00 0.00 C ATOM 836 C VAL A 56 10.729 12.303 7.540 1.00 0.00 C ATOM 837 O VAL A 56 10.772 12.112 6.325 1.00 0.00 O ATOM 838 CB VAL A 56 9.488 10.292 8.343 1.00 0.00 C ATOM 839 CG1 VAL A 56 8.402 9.779 9.276 1.00 0.00 C ATOM 840 CG2 VAL A 56 9.267 9.786 6.925 1.00 0.00 C ATOM 0 H VAL A 56 7.652 11.734 7.449 1.00 0.00 H new ATOM 0 HA VAL A 56 9.652 12.171 9.393 1.00 0.00 H new ATOM 0 HB VAL A 56 10.446 9.911 8.696 1.00 0.00 H new ATOM 0 HG11 VAL A 56 8.383 8.690 9.248 1.00 0.00 H new ATOM 0 HG12 VAL A 56 8.609 10.112 10.293 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.435 10.167 8.957 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.236 8.696 6.928 1.00 0.00 H new ATOM 0 HG22 VAL A 56 8.323 10.175 6.543 1.00 0.00 H new ATOM 0 HG23 VAL A 56 10.084 10.124 6.287 1.00 0.00 H new ATOM 850 N ASP A 57 11.697 12.920 8.210 1.00 0.00 N ATOM 851 CA ASP A 57 12.893 13.418 7.540 1.00 0.00 C ATOM 852 C ASP A 57 13.813 12.268 7.144 1.00 0.00 C ATOM 853 O ASP A 57 14.463 12.310 6.099 1.00 0.00 O ATOM 854 CB ASP A 57 13.640 14.397 8.446 1.00 0.00 C ATOM 855 CG ASP A 57 12.926 15.728 8.576 1.00 0.00 C ATOM 856 OD1 ASP A 57 11.685 15.750 8.441 1.00 0.00 O ATOM 857 OD2 ASP A 57 13.608 16.747 8.812 1.00 0.00 O ATOM 0 H ASP A 57 11.677 13.087 9.216 1.00 0.00 H new ATOM 0 HA ASP A 57 12.582 13.938 6.634 1.00 0.00 H new ATOM 0 HB2 ASP A 57 13.759 13.954 9.435 1.00 0.00 H new ATOM 0 HB3 ASP A 57 14.641 14.563 8.049 1.00 0.00 H new ATOM 862 N LYS A 58 13.863 11.241 7.985 1.00 0.00 N ATOM 863 CA LYS A 58 14.703 10.078 7.725 1.00 0.00 C ATOM 864 C LYS A 58 14.043 8.803 8.241 1.00 0.00 C ATOM 865 O LYS A 58 13.238 8.842 9.172 1.00 0.00 O ATOM 866 CB LYS A 58 16.075 10.256 8.380 1.00 0.00 C ATOM 867 CG LYS A 58 16.009 10.455 9.884 1.00 0.00 C ATOM 868 CD LYS A 58 17.378 10.761 10.466 1.00 0.00 C ATOM 869 CE LYS A 58 17.767 12.215 10.243 1.00 0.00 C ATOM 870 NZ LYS A 58 18.984 12.589 11.014 1.00 0.00 N ATOM 0 H LYS A 58 13.331 11.190 8.854 1.00 0.00 H new ATOM 0 HA LYS A 58 14.831 9.989 6.646 1.00 0.00 H new ATOM 0 HB2 LYS A 58 16.688 9.381 8.164 1.00 0.00 H new ATOM 0 HB3 LYS A 58 16.575 11.114 7.930 1.00 0.00 H new ATOM 0 HG2 LYS A 58 15.324 11.271 10.114 1.00 0.00 H new ATOM 0 HG3 LYS A 58 15.605 9.558 10.353 1.00 0.00 H new ATOM 0 HD2 LYS A 58 17.377 10.543 11.534 1.00 0.00 H new ATOM 0 HD3 LYS A 58 18.123 10.110 10.008 1.00 0.00 H new ATOM 0 HE2 LYS A 58 17.944 12.385 9.181 1.00 0.00 H new ATOM 0 HE3 LYS A 58 16.939 12.861 10.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 19.216 13.587 10.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 18.807 12.452 12.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 19.781 11.990 10.717 1.00 0.00 H new ATOM 884 N CYS A 59 14.390 7.674 7.632 1.00 0.00 N ATOM 885 CA CYS A 59 13.833 6.387 8.031 1.00 0.00 C ATOM 886 C CYS A 59 13.619 6.331 9.541 1.00 0.00 C ATOM 887 O CYS A 59 14.562 6.396 10.329 1.00 0.00 O ATOM 888 CB CYS A 59 14.758 5.250 7.593 1.00 0.00 C ATOM 889 SG CYS A 59 13.979 3.603 7.627 1.00 0.00 S ATOM 0 H CYS A 59 15.055 7.624 6.860 1.00 0.00 H new ATOM 0 HA CYS A 59 12.867 6.270 7.541 1.00 0.00 H new ATOM 0 HB2 CYS A 59 15.111 5.452 6.582 1.00 0.00 H new ATOM 0 HB3 CYS A 59 15.635 5.239 8.241 1.00 0.00 H new ATOM 0 HG CYS A 59 14.876 2.704 7.907 1.00 0.00 H new ATOM 894 N PRO A 60 12.349 6.208 9.954 1.00 0.00 N ATOM 895 CA PRO A 60 11.981 6.139 11.372 1.00 0.00 C ATOM 896 C PRO A 60 12.424 4.833 12.023 1.00 0.00 C ATOM 897 O PRO A 60 12.100 4.565 13.180 1.00 0.00 O ATOM 898 CB PRO A 60 10.453 6.233 11.346 1.00 0.00 C ATOM 899 CG PRO A 60 10.065 5.723 10.002 1.00 0.00 C ATOM 900 CD PRO A 60 11.175 6.124 9.070 1.00 0.00 C ATOM 0 HA PRO A 60 12.460 6.924 11.957 1.00 0.00 H new ATOM 0 HB2 PRO A 60 10.006 5.635 12.140 1.00 0.00 H new ATOM 0 HB3 PRO A 60 10.117 7.260 11.492 1.00 0.00 H new ATOM 0 HG2 PRO A 60 9.940 4.640 10.017 1.00 0.00 H new ATOM 0 HG3 PRO A 60 9.114 6.149 9.682 1.00 0.00 H new ATOM 0 HD2 PRO A 60 11.320 5.389 8.278 1.00 0.00 H new ATOM 0 HD3 PRO A 60 10.968 7.078 8.585 1.00 0.00 H new ATOM 908 N MET A 61 13.165 4.025 11.273 1.00 0.00 N ATOM 909 CA MET A 61 13.653 2.747 11.780 1.00 0.00 C ATOM 910 C MET A 61 15.172 2.660 11.661 1.00 0.00 C ATOM 911 O MET A 61 15.849 2.184 12.573 1.00 0.00 O ATOM 912 CB MET A 61 13.004 1.591 11.018 1.00 0.00 C ATOM 913 CG MET A 61 11.491 1.545 11.157 1.00 0.00 C ATOM 914 SD MET A 61 10.951 0.523 12.541 1.00 0.00 S ATOM 915 CE MET A 61 10.861 -1.086 11.759 1.00 0.00 C ATOM 0 H MET A 61 13.441 4.232 10.313 1.00 0.00 H new ATOM 0 HA MET A 61 13.383 2.675 12.834 1.00 0.00 H new ATOM 0 HB2 MET A 61 13.261 1.673 9.962 1.00 0.00 H new ATOM 0 HB3 MET A 61 13.422 0.650 11.376 1.00 0.00 H new ATOM 0 HG2 MET A 61 11.111 2.558 11.289 1.00 0.00 H new ATOM 0 HG3 MET A 61 11.057 1.159 10.235 1.00 0.00 H new ATOM 0 HE1 MET A 61 10.539 -1.828 12.490 1.00 0.00 H new ATOM 0 HE2 MET A 61 10.146 -1.052 10.937 1.00 0.00 H new ATOM 0 HE3 MET A 61 11.843 -1.359 11.373 1.00 0.00 H new ATOM 925 N CYS A 62 15.700 3.122 10.533 1.00 0.00 N ATOM 926 CA CYS A 62 17.138 3.096 10.295 1.00 0.00 C ATOM 927 C CYS A 62 17.746 4.483 10.480 1.00 0.00 C ATOM 928 O CYS A 62 18.951 4.621 10.693 1.00 0.00 O ATOM 929 CB CYS A 62 17.433 2.582 8.884 1.00 0.00 C ATOM 930 SG CYS A 62 16.453 1.123 8.404 1.00 0.00 S ATOM 0 H CYS A 62 15.153 3.519 9.769 1.00 0.00 H new ATOM 0 HA CYS A 62 17.589 2.421 11.023 1.00 0.00 H new ATOM 0 HB2 CYS A 62 17.245 3.384 8.170 1.00 0.00 H new ATOM 0 HB3 CYS A 62 18.492 2.334 8.813 1.00 0.00 H new ATOM 0 HG CYS A 62 17.250 0.175 8.009 1.00 0.00 H new ATOM 935 N TYR A 63 16.904 5.507 10.398 1.00 0.00 N ATOM 936 CA TYR A 63 17.358 6.884 10.554 1.00 0.00 C ATOM 937 C TYR A 63 18.246 7.301 9.385 1.00 0.00 C ATOM 938 O TYR A 63 19.080 8.198 9.512 1.00 0.00 O ATOM 939 CB TYR A 63 18.119 7.046 11.871 1.00 0.00 C ATOM 940 CG TYR A 63 17.469 6.337 13.037 1.00 0.00 C ATOM 941 CD1 TYR A 63 16.179 6.660 13.440 1.00 0.00 C ATOM 942 CD2 TYR A 63 18.144 5.344 13.737 1.00 0.00 C ATOM 943 CE1 TYR A 63 15.581 6.015 14.506 1.00 0.00 C ATOM 944 CE2 TYR A 63 17.554 4.694 14.802 1.00 0.00 C ATOM 945 CZ TYR A 63 16.272 5.033 15.183 1.00 0.00 C ATOM 946 OH TYR A 63 15.681 4.388 16.245 1.00 0.00 O ATOM 0 H TYR A 63 15.904 5.410 10.224 1.00 0.00 H new ATOM 0 HA TYR A 63 16.480 7.530 10.568 1.00 0.00 H new ATOM 0 HB2 TYR A 63 19.133 6.665 11.744 1.00 0.00 H new ATOM 0 HB3 TYR A 63 18.204 8.107 12.104 1.00 0.00 H new ATOM 0 HD1 TYR A 63 15.634 7.428 12.911 1.00 0.00 H new ATOM 0 HD2 TYR A 63 19.148 5.076 13.442 1.00 0.00 H new ATOM 0 HE1 TYR A 63 14.578 6.279 14.807 1.00 0.00 H new ATOM 0 HE2 TYR A 63 18.093 3.924 15.334 1.00 0.00 H new ATOM 0 HH TYR A 63 16.302 3.724 16.611 1.00 0.00 H new ATOM 956 N THR A 64 18.060 6.643 8.245 1.00 0.00 N ATOM 957 CA THR A 64 18.843 6.943 7.053 1.00 0.00 C ATOM 958 C THR A 64 18.189 8.047 6.230 1.00 0.00 C ATOM 959 O THR A 64 17.202 7.813 5.532 1.00 0.00 O ATOM 960 CB THR A 64 19.020 5.695 6.168 1.00 0.00 C ATOM 961 OG1 THR A 64 19.806 4.715 6.856 1.00 0.00 O ATOM 962 CG2 THR A 64 19.690 6.056 4.851 1.00 0.00 C ATOM 0 H THR A 64 17.374 5.899 8.122 1.00 0.00 H new ATOM 0 HA THR A 64 19.822 7.279 7.394 1.00 0.00 H new ATOM 0 HB THR A 64 18.033 5.285 5.954 1.00 0.00 H new ATOM 0 HG1 THR A 64 19.913 3.924 6.288 1.00 0.00 H new ATOM 0 HG21 THR A 64 19.804 5.159 4.243 1.00 0.00 H new ATOM 0 HG22 THR A 64 19.075 6.781 4.317 1.00 0.00 H new ATOM 0 HG23 THR A 64 20.671 6.488 5.048 1.00 0.00 H new ATOM 970 N VAL A 65 18.746 9.251 6.315 1.00 0.00 N ATOM 971 CA VAL A 65 18.218 10.392 5.575 1.00 0.00 C ATOM 972 C VAL A 65 17.631 9.955 4.238 1.00 0.00 C ATOM 973 O VAL A 65 18.363 9.612 3.309 1.00 0.00 O ATOM 974 CB VAL A 65 19.308 11.451 5.324 1.00 0.00 C ATOM 975 CG1 VAL A 65 18.778 12.560 4.428 1.00 0.00 C ATOM 976 CG2 VAL A 65 19.815 12.015 6.642 1.00 0.00 C ATOM 0 H VAL A 65 19.563 9.462 6.889 1.00 0.00 H new ATOM 0 HA VAL A 65 17.431 10.831 6.188 1.00 0.00 H new ATOM 0 HB VAL A 65 20.145 10.973 4.814 1.00 0.00 H new ATOM 0 HG11 VAL A 65 19.562 13.299 4.262 1.00 0.00 H new ATOM 0 HG12 VAL A 65 18.468 12.138 3.472 1.00 0.00 H new ATOM 0 HG13 VAL A 65 17.924 13.038 4.908 1.00 0.00 H new ATOM 0 HG21 VAL A 65 20.585 12.762 6.446 1.00 0.00 H new ATOM 0 HG22 VAL A 65 18.989 12.478 7.181 1.00 0.00 H new ATOM 0 HG23 VAL A 65 20.236 11.210 7.244 1.00 0.00 H new ATOM 986 N ILE A 66 16.305 9.971 4.147 1.00 0.00 N ATOM 987 CA ILE A 66 15.620 9.579 2.922 1.00 0.00 C ATOM 988 C ILE A 66 16.203 10.298 1.710 1.00 0.00 C ATOM 989 O ILE A 66 15.847 11.441 1.422 1.00 0.00 O ATOM 990 CB ILE A 66 14.110 9.874 3.002 1.00 0.00 C ATOM 991 CG1 ILE A 66 13.484 9.124 4.180 1.00 0.00 C ATOM 992 CG2 ILE A 66 13.425 9.491 1.699 1.00 0.00 C ATOM 993 CD1 ILE A 66 12.274 9.819 4.764 1.00 0.00 C ATOM 0 H ILE A 66 15.685 10.251 4.907 1.00 0.00 H new ATOM 0 HA ILE A 66 15.767 8.505 2.809 1.00 0.00 H new ATOM 0 HB ILE A 66 13.972 10.943 3.161 1.00 0.00 H new ATOM 0 HG12 ILE A 66 13.196 8.125 3.853 1.00 0.00 H new ATOM 0 HG13 ILE A 66 14.234 9.000 4.961 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.359 9.706 1.772 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.856 10.066 0.879 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.569 8.427 1.511 1.00 0.00 H new ATOM 0 HD11 ILE A 66 11.882 9.231 5.594 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.560 10.808 5.122 1.00 0.00 H new ATOM 0 HD13 ILE A 66 11.506 9.919 3.997 1.00 0.00 H new ATOM 1005 N THR A 67 17.101 9.621 1.002 1.00 0.00 N ATOM 1006 CA THR A 67 17.734 10.194 -0.179 1.00 0.00 C ATOM 1007 C THR A 67 16.808 10.122 -1.388 1.00 0.00 C ATOM 1008 O THR A 67 16.881 10.959 -2.288 1.00 0.00 O ATOM 1009 CB THR A 67 19.054 9.475 -0.514 1.00 0.00 C ATOM 1010 OG1 THR A 67 20.095 9.931 0.357 1.00 0.00 O ATOM 1011 CG2 THR A 67 19.452 9.721 -1.961 1.00 0.00 C ATOM 0 H THR A 67 17.407 8.674 1.226 1.00 0.00 H new ATOM 0 HA THR A 67 17.946 11.238 0.051 1.00 0.00 H new ATOM 0 HB THR A 67 18.905 8.405 -0.372 1.00 0.00 H new ATOM 0 HG1 THR A 67 20.931 9.468 0.139 1.00 0.00 H new ATOM 0 HG21 THR A 67 20.387 9.203 -2.174 1.00 0.00 H new ATOM 0 HG22 THR A 67 18.671 9.346 -2.622 1.00 0.00 H new ATOM 0 HG23 THR A 67 19.584 10.790 -2.125 1.00 0.00 H new ATOM 1019 N PHE A 68 15.938 9.119 -1.402 1.00 0.00 N ATOM 1020 CA PHE A 68 14.997 8.938 -2.502 1.00 0.00 C ATOM 1021 C PHE A 68 13.698 8.308 -2.008 1.00 0.00 C ATOM 1022 O PHE A 68 13.668 7.652 -0.967 1.00 0.00 O ATOM 1023 CB PHE A 68 15.618 8.064 -3.593 1.00 0.00 C ATOM 1024 CG PHE A 68 14.848 8.078 -4.883 1.00 0.00 C ATOM 1025 CD1 PHE A 68 14.883 9.186 -5.714 1.00 0.00 C ATOM 1026 CD2 PHE A 68 14.089 6.983 -5.264 1.00 0.00 C ATOM 1027 CE1 PHE A 68 14.174 9.201 -6.901 1.00 0.00 C ATOM 1028 CE2 PHE A 68 13.378 6.992 -6.449 1.00 0.00 C ATOM 1029 CZ PHE A 68 13.422 8.103 -7.269 1.00 0.00 C ATOM 0 H PHE A 68 15.864 8.418 -0.664 1.00 0.00 H new ATOM 0 HA PHE A 68 14.769 9.919 -2.918 1.00 0.00 H new ATOM 0 HB2 PHE A 68 16.636 8.403 -3.783 1.00 0.00 H new ATOM 0 HB3 PHE A 68 15.686 7.038 -3.231 1.00 0.00 H new ATOM 0 HD1 PHE A 68 15.470 10.047 -5.432 1.00 0.00 H new ATOM 0 HD2 PHE A 68 14.053 6.112 -4.627 1.00 0.00 H new ATOM 0 HE1 PHE A 68 14.208 10.071 -7.540 1.00 0.00 H new ATOM 0 HE2 PHE A 68 12.789 6.132 -6.733 1.00 0.00 H new ATOM 0 HZ PHE A 68 12.869 8.113 -8.197 1.00 0.00 H new ATOM 1039 N LYS A 69 12.624 8.513 -2.763 1.00 0.00 N ATOM 1040 CA LYS A 69 11.321 7.966 -2.405 1.00 0.00 C ATOM 1041 C LYS A 69 10.699 7.226 -3.585 1.00 0.00 C ATOM 1042 O LYS A 69 9.964 7.812 -4.379 1.00 0.00 O ATOM 1043 CB LYS A 69 10.385 9.085 -1.941 1.00 0.00 C ATOM 1044 CG LYS A 69 10.863 9.798 -0.688 1.00 0.00 C ATOM 1045 CD LYS A 69 11.757 10.980 -1.025 1.00 0.00 C ATOM 1046 CE LYS A 69 11.659 12.071 0.029 1.00 0.00 C ATOM 1047 NZ LYS A 69 12.216 13.364 -0.456 1.00 0.00 N ATOM 0 H LYS A 69 12.631 9.054 -3.627 1.00 0.00 H new ATOM 0 HA LYS A 69 11.464 7.258 -1.589 1.00 0.00 H new ATOM 0 HB2 LYS A 69 10.277 9.814 -2.745 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.396 8.666 -1.756 1.00 0.00 H new ATOM 0 HG2 LYS A 69 10.003 10.143 -0.114 1.00 0.00 H new ATOM 0 HG3 LYS A 69 11.408 9.097 -0.055 1.00 0.00 H new ATOM 0 HD2 LYS A 69 12.791 10.644 -1.107 1.00 0.00 H new ATOM 0 HD3 LYS A 69 11.475 11.385 -1.997 1.00 0.00 H new ATOM 0 HE2 LYS A 69 10.616 12.209 0.313 1.00 0.00 H new ATOM 0 HE3 LYS A 69 12.194 11.759 0.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 12.130 14.081 0.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 13.219 13.239 -0.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 11.689 13.676 -1.297 1.00 0.00 H new ATOM 1061 N GLN A 70 10.998 5.935 -3.691 1.00 0.00 N ATOM 1062 CA GLN A 70 10.466 5.115 -4.774 1.00 0.00 C ATOM 1063 C GLN A 70 9.039 4.671 -4.470 1.00 0.00 C ATOM 1064 O GLN A 70 8.739 4.224 -3.364 1.00 0.00 O ATOM 1065 CB GLN A 70 11.357 3.892 -4.999 1.00 0.00 C ATOM 1066 CG GLN A 70 11.343 3.385 -6.432 1.00 0.00 C ATOM 1067 CD GLN A 70 9.971 2.912 -6.871 1.00 0.00 C ATOM 1068 OE1 GLN A 70 9.468 1.897 -6.388 1.00 0.00 O ATOM 1069 NE2 GLN A 70 9.356 3.647 -7.790 1.00 0.00 N ATOM 0 H GLN A 70 11.605 5.435 -3.041 1.00 0.00 H new ATOM 0 HA GLN A 70 10.453 5.719 -5.682 1.00 0.00 H new ATOM 0 HB2 GLN A 70 12.381 4.142 -4.721 1.00 0.00 H new ATOM 0 HB3 GLN A 70 11.034 3.090 -4.335 1.00 0.00 H new ATOM 0 HG2 GLN A 70 11.679 4.180 -7.098 1.00 0.00 H new ATOM 0 HG3 GLN A 70 12.054 2.565 -6.530 1.00 0.00 H new ATOM 0 HE21 GLN A 70 9.809 4.481 -8.163 1.00 0.00 H new ATOM 0 HE22 GLN A 70 8.430 3.378 -8.123 1.00 0.00 H new ATOM 1078 N LYS A 71 8.163 4.798 -5.461 1.00 0.00 N ATOM 1079 CA LYS A 71 6.766 4.409 -5.302 1.00 0.00 C ATOM 1080 C LYS A 71 6.575 2.928 -5.610 1.00 0.00 C ATOM 1081 O LYS A 71 7.068 2.426 -6.622 1.00 0.00 O ATOM 1082 CB LYS A 71 5.874 5.251 -6.216 1.00 0.00 C ATOM 1083 CG LYS A 71 4.476 5.474 -5.665 1.00 0.00 C ATOM 1084 CD LYS A 71 3.554 4.313 -5.998 1.00 0.00 C ATOM 1085 CE LYS A 71 2.786 4.563 -7.287 1.00 0.00 C ATOM 1086 NZ LYS A 71 1.600 3.671 -7.409 1.00 0.00 N ATOM 0 H LYS A 71 8.395 5.167 -6.383 1.00 0.00 H new ATOM 0 HA LYS A 71 6.481 4.585 -4.265 1.00 0.00 H new ATOM 0 HB2 LYS A 71 6.348 6.218 -6.382 1.00 0.00 H new ATOM 0 HB3 LYS A 71 5.799 4.762 -7.187 1.00 0.00 H new ATOM 0 HG2 LYS A 71 4.526 5.601 -4.584 1.00 0.00 H new ATOM 0 HG3 LYS A 71 4.065 6.396 -6.076 1.00 0.00 H new ATOM 0 HD2 LYS A 71 4.139 3.398 -6.093 1.00 0.00 H new ATOM 0 HD3 LYS A 71 2.852 4.158 -5.179 1.00 0.00 H new ATOM 0 HE2 LYS A 71 2.463 5.603 -7.321 1.00 0.00 H new ATOM 0 HE3 LYS A 71 3.447 4.407 -8.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 1.104 3.873 -8.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 1.910 2.678 -7.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 0.956 3.838 -6.609 1.00 0.00 H new ATOM 1100 N ILE A 72 5.857 2.233 -4.734 1.00 0.00 N ATOM 1101 CA ILE A 72 5.600 0.810 -4.916 1.00 0.00 C ATOM 1102 C ILE A 72 4.189 0.570 -5.444 1.00 0.00 C ATOM 1103 O ILE A 72 3.349 1.470 -5.434 1.00 0.00 O ATOM 1104 CB ILE A 72 5.782 0.033 -3.599 1.00 0.00 C ATOM 1105 CG1 ILE A 72 4.869 0.604 -2.513 1.00 0.00 C ATOM 1106 CG2 ILE A 72 7.236 0.079 -3.154 1.00 0.00 C ATOM 1107 CD1 ILE A 72 4.839 -0.226 -1.249 1.00 0.00 C ATOM 0 H ILE A 72 5.443 2.632 -3.892 1.00 0.00 H new ATOM 0 HA ILE A 72 6.325 0.448 -5.645 1.00 0.00 H new ATOM 0 HB ILE A 72 5.506 -1.008 -3.768 1.00 0.00 H new ATOM 0 HG12 ILE A 72 5.198 1.614 -2.267 1.00 0.00 H new ATOM 0 HG13 ILE A 72 3.856 0.686 -2.908 1.00 0.00 H new ATOM 0 HG21 ILE A 72 7.349 -0.474 -2.222 1.00 0.00 H new ATOM 0 HG22 ILE A 72 7.866 -0.371 -3.922 1.00 0.00 H new ATOM 0 HG23 ILE A 72 7.537 1.115 -2.999 1.00 0.00 H new ATOM 0 HD11 ILE A 72 4.171 0.239 -0.524 1.00 0.00 H new ATOM 0 HD12 ILE A 72 4.481 -1.229 -1.481 1.00 0.00 H new ATOM 0 HD13 ILE A 72 5.843 -0.287 -0.830 1.00 0.00 H new