USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=18 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 16:sc= 0.301 USER MOD Set 1.2: A 45 HIS :FLIP no HE2:sc= -1.92! C(o=-5.8!,f=-1.1!) USER MOD Set 1.3: A 59 CYS SG : rot -150:sc= 0.992 USER MOD Set 1.4: A 62 CYS SG : rot 174:sc= -0.458! USER MOD Set 2.1: A 28 CYS SG : rot 141:sc= 1.68 USER MOD Set 2.2: A 31 CYS SG : rot -54:sc= 1.14 USER MOD Set 2.3: A 49 CYS SG : rot -131:sc= 1.67 USER MOD Set 2.4: A 52 CYS SG : rot 154:sc= 0.43 USER MOD Set 3.1: A 29 LYS NZ :NH3+ -117:sc= 0 (180deg=0) USER MOD Set 3.2: A 61 MET CE :methyl 176:sc= -0.0566 (180deg=-0.117) USER MOD Single : A 32 MET CE :methyl -118:sc= -0.513 (180deg=-2.29!) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 THR OG1 : rot -17:sc= -0.237 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= -0.396 K(o=-0.4,f=-7.3!) USER MOD Single : A 58 LYS NZ :NH3+ 148:sc= 0.915 (180deg=0.243) 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+ 172:sc= -0.338 (180deg=-0.456) USER MOD Single : A 70 GLN : amide:sc= -2! C(o=-2!,f=-3!) USER MOD Single : A 71 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.2) USER MOD ----------------------------------------------------------------- ATOM 396 N LEU A 27 -0.107 -1.907 6.029 1.00 0.00 N ATOM 397 CA LEU A 27 -0.306 -0.470 5.873 1.00 0.00 C ATOM 398 C LEU A 27 0.592 0.311 6.827 1.00 0.00 C ATOM 399 O LEU A 27 1.327 -0.273 7.624 1.00 0.00 O ATOM 400 CB LEU A 27 -1.771 -0.108 6.122 1.00 0.00 C ATOM 401 CG LEU A 27 -2.224 -0.108 7.582 1.00 0.00 C ATOM 402 CD1 LEU A 27 -1.428 -1.123 8.388 1.00 0.00 C ATOM 403 CD2 LEU A 27 -2.082 1.283 8.184 1.00 0.00 C ATOM 0 HA LEU A 27 -0.040 -0.200 4.851 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.955 0.882 5.705 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.397 -0.808 5.568 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.276 -0.392 7.616 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.764 -1.109 9.425 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.580 -2.119 7.971 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.369 -0.870 8.347 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.409 1.265 9.224 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.039 1.595 8.137 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.697 1.987 7.623 1.00 0.00 H new ATOM 415 N CYS A 28 0.526 1.636 6.742 1.00 0.00 N ATOM 416 CA CYS A 28 1.331 2.498 7.598 1.00 0.00 C ATOM 417 C CYS A 28 1.336 1.986 9.036 1.00 0.00 C ATOM 418 O CYS A 28 0.549 1.111 9.398 1.00 0.00 O ATOM 419 CB CYS A 28 0.798 3.932 7.559 1.00 0.00 C ATOM 420 SG CYS A 28 1.955 5.174 8.220 1.00 0.00 S ATOM 0 H CYS A 28 -0.077 2.136 6.088 1.00 0.00 H new ATOM 0 HA CYS A 28 2.354 2.486 7.223 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.555 4.190 6.528 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.131 3.978 8.127 1.00 0.00 H new ATOM 0 HG CYS A 28 1.906 6.246 7.487 1.00 0.00 H new ATOM 425 N LYS A 29 2.228 2.537 9.852 1.00 0.00 N ATOM 426 CA LYS A 29 2.336 2.139 11.250 1.00 0.00 C ATOM 427 C LYS A 29 2.202 3.346 12.172 1.00 0.00 C ATOM 428 O LYS A 29 1.636 3.247 13.261 1.00 0.00 O ATOM 429 CB LYS A 29 3.674 1.439 11.500 1.00 0.00 C ATOM 430 CG LYS A 29 3.944 0.284 10.551 1.00 0.00 C ATOM 431 CD LYS A 29 4.768 -0.804 11.217 1.00 0.00 C ATOM 432 CE LYS A 29 6.164 -0.311 11.567 1.00 0.00 C ATOM 433 NZ LYS A 29 6.902 -1.290 12.413 1.00 0.00 N ATOM 0 H LYS A 29 2.887 3.262 9.568 1.00 0.00 H new ATOM 0 HA LYS A 29 1.523 1.446 11.468 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.479 2.169 11.409 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.694 1.068 12.525 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.998 -0.134 10.207 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.469 0.651 9.670 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.263 -1.142 12.122 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.841 -1.665 10.552 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.725 -0.128 10.651 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.092 0.641 12.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.110 -0.862 13.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.319 -2.141 12.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.793 -1.552 11.944 1.00 0.00 H new ATOM 447 N ILE A 30 2.724 4.485 11.728 1.00 0.00 N ATOM 448 CA ILE A 30 2.659 5.711 12.513 1.00 0.00 C ATOM 449 C ILE A 30 1.227 6.227 12.610 1.00 0.00 C ATOM 450 O ILE A 30 0.643 6.269 13.694 1.00 0.00 O ATOM 451 CB ILE A 30 3.549 6.814 11.909 1.00 0.00 C ATOM 452 CG1 ILE A 30 5.025 6.508 12.172 1.00 0.00 C ATOM 453 CG2 ILE A 30 3.173 8.172 12.483 1.00 0.00 C ATOM 454 CD1 ILE A 30 5.630 5.546 11.174 1.00 0.00 C ATOM 0 H ILE A 30 3.196 4.584 10.829 1.00 0.00 H new ATOM 0 HA ILE A 30 3.023 5.466 13.511 1.00 0.00 H new ATOM 0 HB ILE A 30 3.389 6.841 10.831 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.590 7.440 12.154 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.128 6.092 13.174 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.811 8.941 12.046 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.131 8.390 12.250 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.308 8.160 13.565 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.678 5.375 11.422 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.090 4.600 11.208 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.559 5.969 10.172 1.00 0.00 H new ATOM 466 N CYS A 31 0.665 6.616 11.471 1.00 0.00 N ATOM 467 CA CYS A 31 -0.699 7.127 11.426 1.00 0.00 C ATOM 468 C CYS A 31 -1.705 5.985 11.313 1.00 0.00 C ATOM 469 O CYS A 31 -2.757 6.005 11.950 1.00 0.00 O ATOM 470 CB CYS A 31 -0.868 8.088 10.248 1.00 0.00 C ATOM 471 SG CYS A 31 -0.906 7.270 8.621 1.00 0.00 S ATOM 0 H CYS A 31 1.134 6.587 10.566 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.889 7.665 12.355 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.792 8.651 10.382 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.051 8.809 10.261 1.00 0.00 H new ATOM 0 HG CYS A 31 0.153 6.529 8.483 1.00 0.00 H new ATOM 476 N MET A 32 -1.372 4.990 10.497 1.00 0.00 N ATOM 477 CA MET A 32 -2.245 3.838 10.302 1.00 0.00 C ATOM 478 C MET A 32 -3.591 4.267 9.726 1.00 0.00 C ATOM 479 O MET A 32 -4.643 3.830 10.191 1.00 0.00 O ATOM 480 CB MET A 32 -2.456 3.100 11.625 1.00 0.00 C ATOM 481 CG MET A 32 -1.263 2.258 12.047 1.00 0.00 C ATOM 482 SD MET A 32 -1.738 0.831 13.043 1.00 0.00 S ATOM 483 CE MET A 32 -1.027 -0.503 12.082 1.00 0.00 C ATOM 0 H MET A 32 -0.505 4.958 9.961 1.00 0.00 H new ATOM 0 HA MET A 32 -1.763 3.165 9.592 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.672 3.828 12.407 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.332 2.457 11.537 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.732 1.916 11.159 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.568 2.877 12.614 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.821 -1.166 11.736 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.498 -0.091 11.223 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.329 -1.066 12.702 1.00 0.00 H new ATOM 493 N ASP A 33 -3.549 5.126 8.713 1.00 0.00 N ATOM 494 CA ASP A 33 -4.765 5.614 8.073 1.00 0.00 C ATOM 495 C ASP A 33 -4.753 5.310 6.578 1.00 0.00 C ATOM 496 O ASP A 33 -5.775 4.938 6.002 1.00 0.00 O ATOM 497 CB ASP A 33 -4.917 7.119 8.299 1.00 0.00 C ATOM 498 CG ASP A 33 -5.642 7.440 9.592 1.00 0.00 C ATOM 499 OD1 ASP A 33 -5.121 7.082 10.669 1.00 0.00 O ATOM 500 OD2 ASP A 33 -6.729 8.050 9.526 1.00 0.00 O ATOM 0 H ASP A 33 -2.686 5.499 8.318 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.614 5.099 8.523 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.931 7.583 8.314 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.462 7.556 7.462 1.00 0.00 H new ATOM 505 N ARG A 34 -3.589 5.473 5.957 1.00 0.00 N ATOM 506 CA ARG A 34 -3.444 5.218 4.528 1.00 0.00 C ATOM 507 C ARG A 34 -2.595 3.974 4.281 1.00 0.00 C ATOM 508 O ARG A 34 -1.914 3.487 5.182 1.00 0.00 O ATOM 509 CB ARG A 34 -2.812 6.426 3.835 1.00 0.00 C ATOM 510 CG ARG A 34 -3.595 7.715 4.023 1.00 0.00 C ATOM 511 CD ARG A 34 -3.104 8.807 3.085 1.00 0.00 C ATOM 512 NE ARG A 34 -3.719 8.710 1.763 1.00 0.00 N ATOM 513 CZ ARG A 34 -3.978 9.762 0.994 1.00 0.00 C ATOM 514 NH1 ARG A 34 -3.677 10.983 1.413 1.00 0.00 N ATOM 515 NH2 ARG A 34 -4.538 9.593 -0.196 1.00 0.00 N ATOM 0 H ARG A 34 -2.734 5.780 6.420 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.437 5.047 4.112 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.801 6.566 4.218 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.723 6.217 2.769 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.654 7.528 3.843 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.501 8.052 5.056 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.325 9.783 3.517 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -2.020 8.740 2.987 1.00 0.00 H new ATOM 0 HE ARG A 34 -3.963 7.784 1.411 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.246 11.116 2.328 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -3.877 11.789 0.821 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.770 8.655 -0.522 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.736 10.401 -0.786 1.00 0.00 H new ATOM 529 N ASN A 35 -2.642 3.466 3.054 1.00 0.00 N ATOM 530 CA ASN A 35 -1.879 2.279 2.688 1.00 0.00 C ATOM 531 C ASN A 35 -0.469 2.655 2.242 1.00 0.00 C ATOM 532 O ASN A 35 -0.290 3.393 1.272 1.00 0.00 O ATOM 533 CB ASN A 35 -2.592 1.512 1.573 1.00 0.00 C ATOM 534 CG ASN A 35 -2.271 0.030 1.594 1.00 0.00 C ATOM 535 OD1 ASN A 35 -1.305 -0.417 0.975 1.00 0.00 O ATOM 536 ND2 ASN A 35 -3.084 -0.741 2.308 1.00 0.00 N ATOM 0 H ASN A 35 -3.201 3.858 2.296 1.00 0.00 H new ATOM 0 HA ASN A 35 -1.804 1.640 3.568 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -3.669 1.649 1.672 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.305 1.929 0.608 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -2.919 -1.746 2.359 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -3.873 -0.328 2.805 1.00 0.00 H new ATOM 543 N ILE A 36 0.528 2.142 2.955 1.00 0.00 N ATOM 544 CA ILE A 36 1.921 2.423 2.632 1.00 0.00 C ATOM 545 C ILE A 36 2.173 2.297 1.133 1.00 0.00 C ATOM 546 O ILE A 36 1.999 1.226 0.552 1.00 0.00 O ATOM 547 CB ILE A 36 2.875 1.476 3.383 1.00 0.00 C ATOM 548 CG1 ILE A 36 2.342 0.042 3.343 1.00 0.00 C ATOM 549 CG2 ILE A 36 3.058 1.939 4.820 1.00 0.00 C ATOM 550 CD1 ILE A 36 2.976 -0.809 2.265 1.00 0.00 C ATOM 0 H ILE A 36 0.397 1.530 3.760 1.00 0.00 H new ATOM 0 HA ILE A 36 2.118 3.448 2.947 1.00 0.00 H new ATOM 0 HB ILE A 36 3.846 1.496 2.889 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.512 -0.427 4.312 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.264 0.068 3.187 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.735 1.259 5.338 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.478 2.945 4.828 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.093 1.945 5.326 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.550 -1.812 2.296 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.784 -0.363 1.289 1.00 0.00 H new ATOM 0 HD13 ILE A 36 4.052 -0.866 2.432 1.00 0.00 H new ATOM 562 N ALA A 37 2.587 3.398 0.514 1.00 0.00 N ATOM 563 CA ALA A 37 2.867 3.410 -0.917 1.00 0.00 C ATOM 564 C ALA A 37 4.177 4.133 -1.213 1.00 0.00 C ATOM 565 O ALA A 37 4.361 4.682 -2.300 1.00 0.00 O ATOM 566 CB ALA A 37 1.719 4.061 -1.674 1.00 0.00 C ATOM 0 H ALA A 37 2.736 4.293 0.981 1.00 0.00 H new ATOM 0 HA ALA A 37 2.968 2.378 -1.252 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.942 4.063 -2.741 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.801 3.500 -1.496 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.590 5.087 -1.328 1.00 0.00 H new ATOM 572 N ILE A 38 5.082 4.130 -0.241 1.00 0.00 N ATOM 573 CA ILE A 38 6.374 4.785 -0.399 1.00 0.00 C ATOM 574 C ILE A 38 7.462 4.051 0.377 1.00 0.00 C ATOM 575 O ILE A 38 7.213 3.510 1.454 1.00 0.00 O ATOM 576 CB ILE A 38 6.324 6.251 0.072 1.00 0.00 C ATOM 577 CG1 ILE A 38 5.420 7.074 -0.848 1.00 0.00 C ATOM 578 CG2 ILE A 38 7.725 6.842 0.115 1.00 0.00 C ATOM 579 CD1 ILE A 38 5.959 7.215 -2.255 1.00 0.00 C ATOM 0 H ILE A 38 4.944 3.681 0.665 1.00 0.00 H new ATOM 0 HA ILE A 38 6.611 4.761 -1.463 1.00 0.00 H new ATOM 0 HB ILE A 38 5.908 6.280 1.079 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.436 6.607 -0.889 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.284 8.066 -0.418 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.673 7.878 0.450 1.00 0.00 H new ATOM 0 HG22 ILE A 38 8.341 6.268 0.807 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.167 6.804 -0.881 1.00 0.00 H new ATOM 0 HD11 ILE A 38 5.267 7.810 -2.852 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.930 7.709 -2.225 1.00 0.00 H new ATOM 0 HD13 ILE A 38 6.068 6.228 -2.703 1.00 0.00 H new ATOM 591 N VAL A 39 8.670 4.037 -0.177 1.00 0.00 N ATOM 592 CA VAL A 39 9.798 3.372 0.464 1.00 0.00 C ATOM 593 C VAL A 39 10.959 4.337 0.673 1.00 0.00 C ATOM 594 O VAL A 39 10.881 5.509 0.303 1.00 0.00 O ATOM 595 CB VAL A 39 10.287 2.170 -0.366 1.00 0.00 C ATOM 596 CG1 VAL A 39 9.106 1.392 -0.926 1.00 0.00 C ATOM 597 CG2 VAL A 39 11.208 2.634 -1.484 1.00 0.00 C ATOM 0 H VAL A 39 8.893 4.479 -1.069 1.00 0.00 H new ATOM 0 HA VAL A 39 9.446 3.016 1.432 1.00 0.00 H new ATOM 0 HB VAL A 39 10.852 1.506 0.287 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.471 0.547 -1.509 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.489 1.027 -0.105 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.511 2.044 -1.565 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.544 1.772 -2.060 1.00 0.00 H new ATOM 0 HG22 VAL A 39 10.669 3.320 -2.138 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.072 3.143 -1.056 1.00 0.00 H new ATOM 607 N PHE A 40 12.037 3.837 1.268 1.00 0.00 N ATOM 608 CA PHE A 40 13.216 4.655 1.527 1.00 0.00 C ATOM 609 C PHE A 40 14.419 4.141 0.741 1.00 0.00 C ATOM 610 O PHE A 40 14.393 3.038 0.196 1.00 0.00 O ATOM 611 CB PHE A 40 13.537 4.666 3.023 1.00 0.00 C ATOM 612 CG PHE A 40 12.416 5.191 3.873 1.00 0.00 C ATOM 613 CD1 PHE A 40 11.747 6.352 3.521 1.00 0.00 C ATOM 614 CD2 PHE A 40 12.030 4.523 5.024 1.00 0.00 C ATOM 615 CE1 PHE A 40 10.715 6.837 4.302 1.00 0.00 C ATOM 616 CE2 PHE A 40 10.999 5.003 5.809 1.00 0.00 C ATOM 617 CZ PHE A 40 10.339 6.161 5.446 1.00 0.00 C ATOM 0 H PHE A 40 12.118 2.869 1.580 1.00 0.00 H new ATOM 0 HA PHE A 40 13.000 5.672 1.201 1.00 0.00 H new ATOM 0 HB2 PHE A 40 13.780 3.652 3.342 1.00 0.00 H new ATOM 0 HB3 PHE A 40 14.426 5.275 3.191 1.00 0.00 H new ATOM 0 HD1 PHE A 40 12.035 6.884 2.626 1.00 0.00 H new ATOM 0 HD2 PHE A 40 12.541 3.616 5.311 1.00 0.00 H new ATOM 0 HE1 PHE A 40 10.203 7.744 4.018 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.710 4.474 6.705 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.531 6.537 6.056 1.00 0.00 H new ATOM 627 N VAL A 41 15.473 4.950 0.687 1.00 0.00 N ATOM 628 CA VAL A 41 16.686 4.577 -0.032 1.00 0.00 C ATOM 629 C VAL A 41 17.932 4.993 0.741 1.00 0.00 C ATOM 630 O VAL A 41 18.014 6.092 1.291 1.00 0.00 O ATOM 631 CB VAL A 41 16.727 5.216 -1.433 1.00 0.00 C ATOM 632 CG1 VAL A 41 18.107 5.057 -2.052 1.00 0.00 C ATOM 633 CG2 VAL A 41 15.658 4.606 -2.328 1.00 0.00 C ATOM 0 H VAL A 41 15.511 5.867 1.132 1.00 0.00 H new ATOM 0 HA VAL A 41 16.672 3.492 -0.136 1.00 0.00 H new ATOM 0 HB VAL A 41 16.520 6.282 -1.334 1.00 0.00 H new ATOM 0 HG11 VAL A 41 18.117 5.514 -3.041 1.00 0.00 H new ATOM 0 HG12 VAL A 41 18.848 5.545 -1.419 1.00 0.00 H new ATOM 0 HG13 VAL A 41 18.346 3.997 -2.140 1.00 0.00 H new ATOM 0 HG21 VAL A 41 15.701 5.069 -3.314 1.00 0.00 H new ATOM 0 HG22 VAL A 41 15.831 3.534 -2.423 1.00 0.00 H new ATOM 0 HG23 VAL A 41 14.675 4.777 -1.889 1.00 0.00 H new ATOM 643 N PRO A 42 18.928 4.096 0.786 1.00 0.00 N ATOM 644 CA PRO A 42 18.841 2.785 0.136 1.00 0.00 C ATOM 645 C PRO A 42 17.845 1.860 0.827 1.00 0.00 C ATOM 646 O PRO A 42 16.958 1.296 0.185 1.00 0.00 O ATOM 647 CB PRO A 42 20.263 2.231 0.264 1.00 0.00 C ATOM 648 CG PRO A 42 20.832 2.921 1.455 1.00 0.00 C ATOM 649 CD PRO A 42 20.214 4.292 1.475 1.00 0.00 C ATOM 0 HA PRO A 42 18.490 2.863 -0.893 1.00 0.00 H new ATOM 0 HB2 PRO A 42 20.256 1.149 0.399 1.00 0.00 H new ATOM 0 HB3 PRO A 42 20.850 2.437 -0.631 1.00 0.00 H new ATOM 0 HG2 PRO A 42 20.600 2.375 2.370 1.00 0.00 H new ATOM 0 HG3 PRO A 42 21.918 2.984 1.388 1.00 0.00 H new ATOM 0 HD2 PRO A 42 20.073 4.655 2.493 1.00 0.00 H new ATOM 0 HD3 PRO A 42 20.839 5.022 0.960 1.00 0.00 H new ATOM 657 N CYS A 43 17.997 1.708 2.138 1.00 0.00 N ATOM 658 CA CYS A 43 17.111 0.852 2.917 1.00 0.00 C ATOM 659 C CYS A 43 15.657 1.043 2.492 1.00 0.00 C ATOM 660 O CYS A 43 15.078 2.110 2.686 1.00 0.00 O ATOM 661 CB CYS A 43 17.260 1.151 4.410 1.00 0.00 C ATOM 662 SG CYS A 43 16.464 2.700 4.942 1.00 0.00 S ATOM 0 H CYS A 43 18.726 2.167 2.684 1.00 0.00 H new ATOM 0 HA CYS A 43 17.393 -0.184 2.731 1.00 0.00 H new ATOM 0 HB2 CYS A 43 16.836 0.323 4.979 1.00 0.00 H new ATOM 0 HB3 CYS A 43 18.321 1.197 4.656 1.00 0.00 H new ATOM 0 HG CYS A 43 15.628 3.095 4.028 1.00 0.00 H new ATOM 667 N GLY A 44 15.074 -0.002 1.911 1.00 0.00 N ATOM 668 CA GLY A 44 13.694 0.071 1.468 1.00 0.00 C ATOM 669 C GLY A 44 12.717 -0.376 2.538 1.00 0.00 C ATOM 670 O GLY A 44 12.531 -1.573 2.758 1.00 0.00 O ATOM 0 H GLY A 44 15.533 -0.897 1.740 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.463 1.095 1.175 1.00 0.00 H new ATOM 0 HA3 GLY A 44 13.567 -0.551 0.582 1.00 0.00 H new ATOM 674 N HIS A 45 12.092 0.588 3.206 1.00 0.00 N ATOM 675 CA HIS A 45 11.130 0.288 4.260 1.00 0.00 C ATOM 676 C HIS A 45 9.815 1.025 4.022 1.00 0.00 C ATOM 677 O HIS A 45 9.696 2.215 4.318 1.00 0.00 O ATOM 678 CB HIS A 45 11.701 0.669 5.626 1.00 0.00 C ATOM 679 CG HIS A 45 12.854 -0.187 6.053 1.00 0.00 C ATOM 680 ND1 HIS A 45 12.887 -1.448 6.542 1.00 0.00 N flip ATOM 681 CD2 HIS A 45 14.165 0.237 6.002 1.00 0.00 C flip ATOM 682 CE1 HIS A 45 14.204 -1.761 6.774 1.00 0.00 C flip ATOM 683 NE2 HIS A 45 14.955 -0.727 6.440 1.00 0.00 N flip ATOM 0 H HIS A 45 12.235 1.584 3.036 1.00 0.00 H new ATOM 0 HA HIS A 45 10.934 -0.784 4.243 1.00 0.00 H new ATOM 0 HB2 HIS A 45 12.023 1.710 5.599 1.00 0.00 H new ATOM 0 HB3 HIS A 45 10.911 0.599 6.373 1.00 0.00 H new ATOM 0 HD1 HIS A 45 12.083 -2.054 6.708 1.00 0.00 H new ATOM 0 HD2 HIS A 45 14.495 1.206 5.658 1.00 0.00 H new ATOM 0 HE1 HIS A 45 14.567 -2.700 7.166 1.00 0.00 H new ATOM 691 N LEU A 46 8.832 0.312 3.485 1.00 0.00 N ATOM 692 CA LEU A 46 7.525 0.898 3.206 1.00 0.00 C ATOM 693 C LEU A 46 6.648 0.891 4.454 1.00 0.00 C ATOM 694 O LEU A 46 5.436 0.691 4.372 1.00 0.00 O ATOM 695 CB LEU A 46 6.832 0.135 2.077 1.00 0.00 C ATOM 696 CG LEU A 46 6.991 -1.386 2.099 1.00 0.00 C ATOM 697 CD1 LEU A 46 8.329 -1.792 1.500 1.00 0.00 C ATOM 698 CD2 LEU A 46 6.857 -1.916 3.519 1.00 0.00 C ATOM 0 H LEU A 46 8.914 -0.673 3.234 1.00 0.00 H new ATOM 0 HA LEU A 46 7.676 1.932 2.897 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.768 0.370 2.107 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.214 0.507 1.126 1.00 0.00 H new ATOM 0 HG LEU A 46 6.198 -1.824 1.493 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.424 -2.878 1.524 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.386 -1.446 0.468 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.137 -1.344 2.078 1.00 0.00 H new ATOM 0 HD21 LEU A 46 6.973 -3.000 3.515 1.00 0.00 H new ATOM 0 HD22 LEU A 46 7.628 -1.471 4.148 1.00 0.00 H new ATOM 0 HD23 LEU A 46 5.874 -1.658 3.913 1.00 0.00 H new ATOM 710 N VAL A 47 7.267 1.113 5.609 1.00 0.00 N ATOM 711 CA VAL A 47 6.543 1.135 6.873 1.00 0.00 C ATOM 712 C VAL A 47 5.649 2.367 6.973 1.00 0.00 C ATOM 713 O VAL A 47 4.503 2.282 7.416 1.00 0.00 O ATOM 714 CB VAL A 47 7.507 1.117 8.074 1.00 0.00 C ATOM 715 CG1 VAL A 47 8.229 -0.219 8.158 1.00 0.00 C ATOM 716 CG2 VAL A 47 8.502 2.264 7.975 1.00 0.00 C ATOM 0 H VAL A 47 8.270 1.280 5.695 1.00 0.00 H new ATOM 0 HA VAL A 47 5.926 0.237 6.899 1.00 0.00 H new ATOM 0 HB VAL A 47 6.926 1.248 8.987 1.00 0.00 H new ATOM 0 HG11 VAL A 47 8.906 -0.214 9.012 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.499 -1.020 8.278 1.00 0.00 H new ATOM 0 HG13 VAL A 47 8.800 -0.382 7.244 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.176 2.236 8.832 1.00 0.00 H new ATOM 0 HG22 VAL A 47 9.080 2.166 7.056 1.00 0.00 H new ATOM 0 HG23 VAL A 47 7.965 3.212 7.967 1.00 0.00 H new ATOM 726 N THR A 48 6.180 3.512 6.557 1.00 0.00 N ATOM 727 CA THR A 48 5.431 4.762 6.599 1.00 0.00 C ATOM 728 C THR A 48 4.752 5.041 5.263 1.00 0.00 C ATOM 729 O THR A 48 5.219 4.599 4.213 1.00 0.00 O ATOM 730 CB THR A 48 6.342 5.951 6.958 1.00 0.00 C ATOM 731 OG1 THR A 48 7.306 6.160 5.920 1.00 0.00 O ATOM 732 CG2 THR A 48 7.057 5.706 8.279 1.00 0.00 C ATOM 0 H THR A 48 7.126 3.600 6.187 1.00 0.00 H new ATOM 0 HA THR A 48 4.671 4.650 7.373 1.00 0.00 H new ATOM 0 HB THR A 48 5.719 6.840 7.060 1.00 0.00 H new ATOM 0 HG1 THR A 48 7.358 5.360 5.356 1.00 0.00 H new ATOM 0 HG21 THR A 48 7.694 6.559 8.511 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.321 5.576 9.072 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.668 4.807 8.201 1.00 0.00 H new ATOM 740 N CYS A 49 3.648 5.779 5.309 1.00 0.00 N ATOM 741 CA CYS A 49 2.904 6.119 4.102 1.00 0.00 C ATOM 742 C CYS A 49 3.505 7.345 3.420 1.00 0.00 C ATOM 743 O CYS A 49 4.479 7.923 3.902 1.00 0.00 O ATOM 744 CB CYS A 49 1.435 6.379 4.440 1.00 0.00 C ATOM 745 SG CYS A 49 1.178 7.674 5.695 1.00 0.00 S ATOM 0 H CYS A 49 3.249 6.153 6.170 1.00 0.00 H new ATOM 0 HA CYS A 49 2.968 5.275 3.415 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.908 6.662 3.529 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.985 5.451 4.793 1.00 0.00 H new ATOM 0 HG CYS A 49 0.363 7.237 6.609 1.00 0.00 H new ATOM 750 N LYS A 50 2.917 7.736 2.294 1.00 0.00 N ATOM 751 CA LYS A 50 3.391 8.893 1.545 1.00 0.00 C ATOM 752 C LYS A 50 3.408 10.140 2.423 1.00 0.00 C ATOM 753 O LYS A 50 4.362 10.918 2.392 1.00 0.00 O ATOM 754 CB LYS A 50 2.506 9.131 0.320 1.00 0.00 C ATOM 755 CG LYS A 50 2.802 10.435 -0.401 1.00 0.00 C ATOM 756 CD LYS A 50 4.086 10.347 -1.208 1.00 0.00 C ATOM 757 CE LYS A 50 4.471 11.698 -1.791 1.00 0.00 C ATOM 758 NZ LYS A 50 5.658 11.598 -2.685 1.00 0.00 N ATOM 0 H LYS A 50 2.111 7.268 1.880 1.00 0.00 H new ATOM 0 HA LYS A 50 4.410 8.688 1.215 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.635 8.303 -0.377 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.461 9.127 0.631 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.972 10.683 -1.062 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.883 11.243 0.326 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.892 9.981 -0.572 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.962 9.624 -2.014 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.629 12.106 -2.350 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.684 12.396 -0.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.889 12.539 -3.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 6.469 11.233 -2.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.446 10.952 -3.472 1.00 0.00 H new ATOM 772 N GLN A 51 2.349 10.323 3.204 1.00 0.00 N ATOM 773 CA GLN A 51 2.244 11.475 4.091 1.00 0.00 C ATOM 774 C GLN A 51 3.328 11.438 5.163 1.00 0.00 C ATOM 775 O GLN A 51 4.093 12.389 5.321 1.00 0.00 O ATOM 776 CB GLN A 51 0.862 11.517 4.747 1.00 0.00 C ATOM 777 CG GLN A 51 -0.158 12.329 3.965 1.00 0.00 C ATOM 778 CD GLN A 51 -1.565 12.177 4.509 1.00 0.00 C ATOM 779 OE1 GLN A 51 -2.477 11.760 3.795 1.00 0.00 O ATOM 780 NE2 GLN A 51 -1.748 12.516 5.780 1.00 0.00 N ATOM 0 H GLN A 51 1.551 9.688 3.241 1.00 0.00 H new ATOM 0 HA GLN A 51 2.382 12.376 3.492 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.492 10.498 4.862 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.957 11.936 5.749 1.00 0.00 H new ATOM 0 HG2 GLN A 51 0.125 13.381 3.989 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.141 12.018 2.920 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -0.963 12.857 6.335 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.673 12.435 6.201 1.00 0.00 H new ATOM 789 N CYS A 52 3.387 10.333 5.899 1.00 0.00 N ATOM 790 CA CYS A 52 4.376 10.171 6.958 1.00 0.00 C ATOM 791 C CYS A 52 5.792 10.281 6.401 1.00 0.00 C ATOM 792 O CYS A 52 6.569 11.139 6.818 1.00 0.00 O ATOM 793 CB CYS A 52 4.193 8.820 7.652 1.00 0.00 C ATOM 794 SG CYS A 52 2.730 8.731 8.734 1.00 0.00 S ATOM 0 H CYS A 52 2.761 9.536 5.781 1.00 0.00 H new ATOM 0 HA CYS A 52 4.227 10.969 7.685 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.118 8.041 6.893 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.083 8.604 8.244 1.00 0.00 H new ATOM 0 HG CYS A 52 2.341 7.495 8.836 1.00 0.00 H new ATOM 799 N ALA A 53 6.120 9.407 5.455 1.00 0.00 N ATOM 800 CA ALA A 53 7.441 9.408 4.838 1.00 0.00 C ATOM 801 C ALA A 53 7.941 10.830 4.614 1.00 0.00 C ATOM 802 O ALA A 53 9.113 11.129 4.843 1.00 0.00 O ATOM 803 CB ALA A 53 7.409 8.643 3.523 1.00 0.00 C ATOM 0 H ALA A 53 5.489 8.689 5.099 1.00 0.00 H new ATOM 0 HA ALA A 53 8.133 8.911 5.518 1.00 0.00 H new ATOM 0 HB1 ALA A 53 8.402 8.652 3.073 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.104 7.613 3.708 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.699 9.115 2.844 1.00 0.00 H new ATOM 809 N GLU A 54 7.046 11.704 4.164 1.00 0.00 N ATOM 810 CA GLU A 54 7.399 13.095 3.908 1.00 0.00 C ATOM 811 C GLU A 54 7.777 13.808 5.203 1.00 0.00 C ATOM 812 O GLU A 54 8.740 14.573 5.244 1.00 0.00 O ATOM 813 CB GLU A 54 6.235 13.824 3.233 1.00 0.00 C ATOM 814 CG GLU A 54 6.120 13.541 1.745 1.00 0.00 C ATOM 815 CD GLU A 54 5.291 14.580 1.015 1.00 0.00 C ATOM 816 OE1 GLU A 54 4.112 14.765 1.385 1.00 0.00 O ATOM 817 OE2 GLU A 54 5.821 15.208 0.075 1.00 0.00 O ATOM 0 H GLU A 54 6.072 11.473 3.969 1.00 0.00 H new ATOM 0 HA GLU A 54 8.262 13.107 3.242 1.00 0.00 H new ATOM 0 HB2 GLU A 54 5.304 13.536 3.722 1.00 0.00 H new ATOM 0 HB3 GLU A 54 6.354 14.897 3.382 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.118 13.505 1.308 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.673 12.558 1.600 1.00 0.00 H new ATOM 824 N ALA A 55 7.011 13.551 6.258 1.00 0.00 N ATOM 825 CA ALA A 55 7.266 14.166 7.555 1.00 0.00 C ATOM 826 C ALA A 55 8.611 13.720 8.120 1.00 0.00 C ATOM 827 O ALA A 55 9.400 14.538 8.592 1.00 0.00 O ATOM 828 CB ALA A 55 6.145 13.831 8.528 1.00 0.00 C ATOM 0 H ALA A 55 6.209 12.921 6.240 1.00 0.00 H new ATOM 0 HA ALA A 55 7.301 15.247 7.416 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.349 14.297 9.492 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.199 14.206 8.137 1.00 0.00 H new ATOM 0 HB3 ALA A 55 6.083 12.750 8.653 1.00 0.00 H new ATOM 834 N VAL A 56 8.865 12.416 8.069 1.00 0.00 N ATOM 835 CA VAL A 56 10.114 11.861 8.575 1.00 0.00 C ATOM 836 C VAL A 56 11.261 12.111 7.602 1.00 0.00 C ATOM 837 O VAL A 56 11.289 11.555 6.504 1.00 0.00 O ATOM 838 CB VAL A 56 9.993 10.346 8.830 1.00 0.00 C ATOM 839 CG1 VAL A 56 8.966 10.069 9.917 1.00 0.00 C ATOM 840 CG2 VAL A 56 9.631 9.618 7.545 1.00 0.00 C ATOM 0 H VAL A 56 8.222 11.725 7.682 1.00 0.00 H new ATOM 0 HA VAL A 56 10.325 12.365 9.518 1.00 0.00 H new ATOM 0 HB VAL A 56 10.959 9.973 9.172 1.00 0.00 H new ATOM 0 HG11 VAL A 56 8.894 8.994 10.084 1.00 0.00 H new ATOM 0 HG12 VAL A 56 9.272 10.560 10.841 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.995 10.454 9.607 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.550 8.549 7.743 1.00 0.00 H new ATOM 0 HG22 VAL A 56 8.678 9.992 7.171 1.00 0.00 H new ATOM 0 HG23 VAL A 56 10.406 9.791 6.798 1.00 0.00 H new ATOM 850 N ASP A 57 12.206 12.950 8.013 1.00 0.00 N ATOM 851 CA ASP A 57 13.357 13.273 7.178 1.00 0.00 C ATOM 852 C ASP A 57 14.170 12.021 6.865 1.00 0.00 C ATOM 853 O ASP A 57 14.675 11.856 5.755 1.00 0.00 O ATOM 854 CB ASP A 57 14.241 14.310 7.871 1.00 0.00 C ATOM 855 CG ASP A 57 14.546 13.942 9.310 1.00 0.00 C ATOM 856 OD1 ASP A 57 13.635 14.058 10.158 1.00 0.00 O ATOM 857 OD2 ASP A 57 15.694 13.538 9.589 1.00 0.00 O ATOM 0 H ASP A 57 12.197 13.418 8.919 1.00 0.00 H new ATOM 0 HA ASP A 57 12.989 13.689 6.240 1.00 0.00 H new ATOM 0 HB2 ASP A 57 15.176 14.413 7.320 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.746 15.281 7.844 1.00 0.00 H new ATOM 862 N LYS A 58 14.293 11.139 7.852 1.00 0.00 N ATOM 863 CA LYS A 58 15.044 9.901 7.684 1.00 0.00 C ATOM 864 C LYS A 58 14.245 8.706 8.195 1.00 0.00 C ATOM 865 O LYS A 58 13.341 8.857 9.016 1.00 0.00 O ATOM 866 CB LYS A 58 16.382 9.987 8.422 1.00 0.00 C ATOM 867 CG LYS A 58 16.244 10.360 9.888 1.00 0.00 C ATOM 868 CD LYS A 58 17.597 10.424 10.577 1.00 0.00 C ATOM 869 CE LYS A 58 18.199 11.818 10.496 1.00 0.00 C ATOM 870 NZ LYS A 58 17.600 12.741 11.499 1.00 0.00 N ATOM 0 H LYS A 58 13.881 11.259 8.777 1.00 0.00 H new ATOM 0 HA LYS A 58 15.232 9.761 6.619 1.00 0.00 H new ATOM 0 HB2 LYS A 58 16.892 9.026 8.346 1.00 0.00 H new ATOM 0 HB3 LYS A 58 17.014 10.723 7.926 1.00 0.00 H new ATOM 0 HG2 LYS A 58 15.745 11.325 9.973 1.00 0.00 H new ATOM 0 HG3 LYS A 58 15.612 9.629 10.392 1.00 0.00 H new ATOM 0 HD2 LYS A 58 17.488 10.134 11.622 1.00 0.00 H new ATOM 0 HD3 LYS A 58 18.275 9.706 10.116 1.00 0.00 H new ATOM 0 HE2 LYS A 58 19.276 11.758 10.655 1.00 0.00 H new ATOM 0 HE3 LYS A 58 18.047 12.222 9.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 18.314 13.433 11.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 16.793 13.240 11.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 17.274 12.195 12.322 1.00 0.00 H new ATOM 884 N CYS A 59 14.586 7.519 7.705 1.00 0.00 N ATOM 885 CA CYS A 59 13.902 6.298 8.112 1.00 0.00 C ATOM 886 C CYS A 59 13.664 6.285 9.619 1.00 0.00 C ATOM 887 O CYS A 59 14.595 6.366 10.421 1.00 0.00 O ATOM 888 CB CYS A 59 14.718 5.070 7.703 1.00 0.00 C ATOM 889 SG CYS A 59 13.784 3.507 7.749 1.00 0.00 S ATOM 0 H CYS A 59 15.333 7.377 7.025 1.00 0.00 H new ATOM 0 HA CYS A 59 12.936 6.268 7.608 1.00 0.00 H new ATOM 0 HB2 CYS A 59 15.102 5.222 6.694 1.00 0.00 H new ATOM 0 HB3 CYS A 59 15.581 4.984 8.363 1.00 0.00 H new ATOM 0 HG CYS A 59 14.593 2.526 8.019 1.00 0.00 H new ATOM 894 N PRO A 60 12.387 6.180 10.016 1.00 0.00 N ATOM 895 CA PRO A 60 11.996 6.153 11.428 1.00 0.00 C ATOM 896 C PRO A 60 12.420 4.863 12.122 1.00 0.00 C ATOM 897 O PRO A 60 12.085 4.633 13.284 1.00 0.00 O ATOM 898 CB PRO A 60 10.470 6.255 11.376 1.00 0.00 C ATOM 899 CG PRO A 60 10.099 5.711 10.040 1.00 0.00 C ATOM 900 CD PRO A 60 11.226 6.079 9.115 1.00 0.00 C ATOM 0 HA PRO A 60 12.471 6.952 11.998 1.00 0.00 H new ATOM 0 HB2 PRO A 60 10.007 5.682 12.179 1.00 0.00 H new ATOM 0 HB3 PRO A 60 10.138 7.287 11.489 1.00 0.00 H new ATOM 0 HG2 PRO A 60 9.966 4.630 10.082 1.00 0.00 H new ATOM 0 HG3 PRO A 60 9.156 6.135 9.694 1.00 0.00 H new ATOM 0 HD2 PRO A 60 11.379 5.322 8.346 1.00 0.00 H new ATOM 0 HD3 PRO A 60 11.033 7.021 8.601 1.00 0.00 H new ATOM 908 N MET A 61 13.159 4.024 11.403 1.00 0.00 N ATOM 909 CA MET A 61 13.630 2.758 11.951 1.00 0.00 C ATOM 910 C MET A 61 15.135 2.607 11.757 1.00 0.00 C ATOM 911 O MET A 61 15.836 2.099 12.632 1.00 0.00 O ATOM 912 CB MET A 61 12.899 1.588 11.289 1.00 0.00 C ATOM 913 CG MET A 61 11.392 1.626 11.481 1.00 0.00 C ATOM 914 SD MET A 61 10.856 0.740 12.957 1.00 0.00 S ATOM 915 CE MET A 61 9.115 1.159 12.990 1.00 0.00 C ATOM 0 H MET A 61 13.444 4.199 10.439 1.00 0.00 H new ATOM 0 HA MET A 61 13.417 2.752 13.020 1.00 0.00 H new ATOM 0 HB2 MET A 61 13.121 1.589 10.222 1.00 0.00 H new ATOM 0 HB3 MET A 61 13.285 0.653 11.694 1.00 0.00 H new ATOM 0 HG2 MET A 61 11.064 2.664 11.546 1.00 0.00 H new ATOM 0 HG3 MET A 61 10.907 1.193 10.606 1.00 0.00 H new ATOM 0 HE1 MET A 61 8.628 0.627 13.808 1.00 0.00 H new ATOM 0 HE2 MET A 61 9.002 2.233 13.137 1.00 0.00 H new ATOM 0 HE3 MET A 61 8.654 0.872 12.045 1.00 0.00 H new ATOM 925 N CYS A 62 15.626 3.052 10.605 1.00 0.00 N ATOM 926 CA CYS A 62 17.048 2.967 10.295 1.00 0.00 C ATOM 927 C CYS A 62 17.711 4.337 10.401 1.00 0.00 C ATOM 928 O CYS A 62 18.933 4.456 10.310 1.00 0.00 O ATOM 929 CB CYS A 62 17.252 2.396 8.891 1.00 0.00 C ATOM 930 SG CYS A 62 16.196 0.961 8.510 1.00 0.00 S ATOM 0 H CYS A 62 15.059 3.475 9.870 1.00 0.00 H new ATOM 0 HA CYS A 62 17.514 2.301 11.022 1.00 0.00 H new ATOM 0 HB2 CYS A 62 17.058 3.181 8.160 1.00 0.00 H new ATOM 0 HB3 CYS A 62 18.296 2.105 8.777 1.00 0.00 H new ATOM 0 HG CYS A 62 16.345 0.632 7.261 1.00 0.00 H new ATOM 935 N TYR A 63 16.897 5.369 10.593 1.00 0.00 N ATOM 936 CA TYR A 63 17.403 6.731 10.709 1.00 0.00 C ATOM 937 C TYR A 63 18.297 7.082 9.524 1.00 0.00 C ATOM 938 O TYR A 63 19.276 7.816 9.664 1.00 0.00 O ATOM 939 CB TYR A 63 18.180 6.899 12.016 1.00 0.00 C ATOM 940 CG TYR A 63 17.302 7.214 13.206 1.00 0.00 C ATOM 941 CD1 TYR A 63 16.270 6.362 13.578 1.00 0.00 C ATOM 942 CD2 TYR A 63 17.506 8.364 13.959 1.00 0.00 C ATOM 943 CE1 TYR A 63 15.465 6.646 14.664 1.00 0.00 C ATOM 944 CE2 TYR A 63 16.707 8.656 15.048 1.00 0.00 C ATOM 945 CZ TYR A 63 15.687 7.794 15.396 1.00 0.00 C ATOM 946 OH TYR A 63 14.889 8.080 16.479 1.00 0.00 O ATOM 0 H TYR A 63 15.883 5.288 10.672 1.00 0.00 H new ATOM 0 HA TYR A 63 16.550 7.410 10.711 1.00 0.00 H new ATOM 0 HB2 TYR A 63 18.737 5.984 12.218 1.00 0.00 H new ATOM 0 HB3 TYR A 63 18.912 7.697 11.894 1.00 0.00 H new ATOM 0 HD1 TYR A 63 16.094 5.462 13.008 1.00 0.00 H new ATOM 0 HD2 TYR A 63 18.303 9.041 13.688 1.00 0.00 H new ATOM 0 HE1 TYR A 63 14.666 5.973 14.939 1.00 0.00 H new ATOM 0 HE2 TYR A 63 16.880 9.553 15.623 1.00 0.00 H new ATOM 0 HH TYR A 63 15.179 8.923 16.885 1.00 0.00 H new ATOM 956 N THR A 64 17.953 6.553 8.354 1.00 0.00 N ATOM 957 CA THR A 64 18.723 6.809 7.143 1.00 0.00 C ATOM 958 C THR A 64 18.104 7.937 6.326 1.00 0.00 C ATOM 959 O THR A 64 16.986 7.814 5.825 1.00 0.00 O ATOM 960 CB THR A 64 18.823 5.548 6.264 1.00 0.00 C ATOM 961 OG1 THR A 64 19.628 4.560 6.914 1.00 0.00 O ATOM 962 CG2 THR A 64 19.419 5.882 4.905 1.00 0.00 C ATOM 0 H THR A 64 17.146 5.944 8.219 1.00 0.00 H new ATOM 0 HA THR A 64 19.724 7.102 7.461 1.00 0.00 H new ATOM 0 HB THR A 64 17.817 5.155 6.115 1.00 0.00 H new ATOM 0 HG1 THR A 64 19.685 3.761 6.349 1.00 0.00 H new ATOM 0 HG21 THR A 64 19.480 4.976 4.302 1.00 0.00 H new ATOM 0 HG22 THR A 64 18.787 6.612 4.400 1.00 0.00 H new ATOM 0 HG23 THR A 64 20.418 6.297 5.038 1.00 0.00 H new ATOM 970 N VAL A 65 18.837 9.038 6.193 1.00 0.00 N ATOM 971 CA VAL A 65 18.361 10.188 5.435 1.00 0.00 C ATOM 972 C VAL A 65 17.635 9.748 4.168 1.00 0.00 C ATOM 973 O VAL A 65 18.207 9.063 3.319 1.00 0.00 O ATOM 974 CB VAL A 65 19.520 11.126 5.050 1.00 0.00 C ATOM 975 CG1 VAL A 65 19.007 12.299 4.228 1.00 0.00 C ATOM 976 CG2 VAL A 65 20.246 11.613 6.294 1.00 0.00 C ATOM 0 H VAL A 65 19.764 9.157 6.601 1.00 0.00 H new ATOM 0 HA VAL A 65 17.667 10.727 6.080 1.00 0.00 H new ATOM 0 HB VAL A 65 20.229 10.568 4.439 1.00 0.00 H new ATOM 0 HG11 VAL A 65 19.840 12.951 3.965 1.00 0.00 H new ATOM 0 HG12 VAL A 65 18.536 11.927 3.318 1.00 0.00 H new ATOM 0 HG13 VAL A 65 18.277 12.860 4.811 1.00 0.00 H new ATOM 0 HG21 VAL A 65 21.062 12.275 6.003 1.00 0.00 H new ATOM 0 HG22 VAL A 65 19.549 12.155 6.933 1.00 0.00 H new ATOM 0 HG23 VAL A 65 20.648 10.759 6.839 1.00 0.00 H new ATOM 986 N ILE A 66 16.373 10.147 4.047 1.00 0.00 N ATOM 987 CA ILE A 66 15.570 9.795 2.883 1.00 0.00 C ATOM 988 C ILE A 66 15.848 10.739 1.717 1.00 0.00 C ATOM 989 O ILE A 66 15.158 11.743 1.538 1.00 0.00 O ATOM 990 CB ILE A 66 14.065 9.827 3.207 1.00 0.00 C ATOM 991 CG1 ILE A 66 13.733 8.803 4.294 1.00 0.00 C ATOM 992 CG2 ILE A 66 13.247 9.558 1.952 1.00 0.00 C ATOM 993 CD1 ILE A 66 12.540 9.186 5.141 1.00 0.00 C ATOM 0 H ILE A 66 15.885 10.714 4.741 1.00 0.00 H new ATOM 0 HA ILE A 66 15.851 8.780 2.601 1.00 0.00 H new ATOM 0 HB ILE A 66 13.810 10.819 3.578 1.00 0.00 H new ATOM 0 HG12 ILE A 66 13.541 7.838 3.826 1.00 0.00 H new ATOM 0 HG13 ILE A 66 14.602 8.677 4.940 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.185 9.584 2.197 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.466 10.321 1.205 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.504 8.576 1.554 1.00 0.00 H new ATOM 0 HD11 ILE A 66 12.363 8.414 5.890 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.736 10.136 5.638 1.00 0.00 H new ATOM 0 HD13 ILE A 66 11.659 9.284 4.506 1.00 0.00 H new ATOM 1005 N THR A 67 16.863 10.409 0.925 1.00 0.00 N ATOM 1006 CA THR A 67 17.233 11.226 -0.224 1.00 0.00 C ATOM 1007 C THR A 67 16.380 10.882 -1.440 1.00 0.00 C ATOM 1008 O THR A 67 16.064 11.750 -2.254 1.00 0.00 O ATOM 1009 CB THR A 67 18.719 11.047 -0.586 1.00 0.00 C ATOM 1010 OG1 THR A 67 19.072 11.928 -1.658 1.00 0.00 O ATOM 1011 CG2 THR A 67 19.008 9.609 -0.989 1.00 0.00 C ATOM 0 H THR A 67 17.444 9.581 1.058 1.00 0.00 H new ATOM 0 HA THR A 67 17.058 12.265 0.057 1.00 0.00 H new ATOM 0 HB THR A 67 19.316 11.288 0.293 1.00 0.00 H new ATOM 0 HG1 THR A 67 20.019 11.809 -1.881 1.00 0.00 H new ATOM 0 HG21 THR A 67 20.064 9.507 -1.240 1.00 0.00 H new ATOM 0 HG22 THR A 67 18.766 8.943 -0.160 1.00 0.00 H new ATOM 0 HG23 THR A 67 18.402 9.345 -1.855 1.00 0.00 H new ATOM 1019 N PHE A 68 16.009 9.612 -1.557 1.00 0.00 N ATOM 1020 CA PHE A 68 15.192 9.154 -2.675 1.00 0.00 C ATOM 1021 C PHE A 68 13.857 8.603 -2.183 1.00 0.00 C ATOM 1022 O PHE A 68 13.807 7.817 -1.236 1.00 0.00 O ATOM 1023 CB PHE A 68 15.937 8.080 -3.471 1.00 0.00 C ATOM 1024 CG PHE A 68 15.416 7.903 -4.869 1.00 0.00 C ATOM 1025 CD1 PHE A 68 15.789 8.777 -5.877 1.00 0.00 C ATOM 1026 CD2 PHE A 68 14.556 6.861 -5.175 1.00 0.00 C ATOM 1027 CE1 PHE A 68 15.311 8.616 -7.164 1.00 0.00 C ATOM 1028 CE2 PHE A 68 14.075 6.695 -6.460 1.00 0.00 C ATOM 1029 CZ PHE A 68 14.454 7.573 -7.456 1.00 0.00 C ATOM 0 H PHE A 68 16.261 8.881 -0.892 1.00 0.00 H new ATOM 0 HA PHE A 68 14.996 10.008 -3.324 1.00 0.00 H new ATOM 0 HB2 PHE A 68 16.995 8.340 -3.516 1.00 0.00 H new ATOM 0 HB3 PHE A 68 15.864 7.130 -2.941 1.00 0.00 H new ATOM 0 HD1 PHE A 68 16.461 9.593 -5.655 1.00 0.00 H new ATOM 0 HD2 PHE A 68 14.258 6.170 -4.400 1.00 0.00 H new ATOM 0 HE1 PHE A 68 15.607 9.305 -7.941 1.00 0.00 H new ATOM 0 HE2 PHE A 68 13.404 5.880 -6.685 1.00 0.00 H new ATOM 0 HZ PHE A 68 14.081 7.444 -8.461 1.00 0.00 H new ATOM 1039 N LYS A 69 12.776 9.021 -2.832 1.00 0.00 N ATOM 1040 CA LYS A 69 11.439 8.571 -2.463 1.00 0.00 C ATOM 1041 C LYS A 69 10.806 7.764 -3.592 1.00 0.00 C ATOM 1042 O LYS A 69 10.006 8.287 -4.368 1.00 0.00 O ATOM 1043 CB LYS A 69 10.552 9.770 -2.119 1.00 0.00 C ATOM 1044 CG LYS A 69 9.472 9.454 -1.099 1.00 0.00 C ATOM 1045 CD LYS A 69 10.025 9.458 0.317 1.00 0.00 C ATOM 1046 CE LYS A 69 10.230 10.874 0.831 1.00 0.00 C ATOM 1047 NZ LYS A 69 8.941 11.607 0.969 1.00 0.00 N ATOM 0 H LYS A 69 12.800 9.672 -3.617 1.00 0.00 H new ATOM 0 HA LYS A 69 11.528 7.929 -1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 69 11.178 10.576 -1.736 1.00 0.00 H new ATOM 0 HB3 LYS A 69 10.082 10.138 -3.031 1.00 0.00 H new ATOM 0 HG2 LYS A 69 8.669 10.187 -1.179 1.00 0.00 H new ATOM 0 HG3 LYS A 69 9.037 8.479 -1.318 1.00 0.00 H new ATOM 0 HD2 LYS A 69 9.341 8.926 0.977 1.00 0.00 H new ATOM 0 HD3 LYS A 69 10.973 8.921 0.340 1.00 0.00 H new ATOM 0 HE2 LYS A 69 10.734 10.840 1.797 1.00 0.00 H new ATOM 0 HE3 LYS A 69 10.885 11.416 0.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 9.108 12.515 1.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 8.538 11.781 0.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 8.276 11.037 1.530 1.00 0.00 H new ATOM 1061 N GLN A 70 11.169 6.488 -3.677 1.00 0.00 N ATOM 1062 CA GLN A 70 10.635 5.609 -4.710 1.00 0.00 C ATOM 1063 C GLN A 70 9.144 5.363 -4.499 1.00 0.00 C ATOM 1064 O GLN A 70 8.646 5.433 -3.376 1.00 0.00 O ATOM 1065 CB GLN A 70 11.388 4.278 -4.717 1.00 0.00 C ATOM 1066 CG GLN A 70 11.454 3.623 -6.088 1.00 0.00 C ATOM 1067 CD GLN A 70 10.137 2.994 -6.497 1.00 0.00 C ATOM 1068 OE1 GLN A 70 9.549 3.363 -7.515 1.00 0.00 O ATOM 1069 NE2 GLN A 70 9.664 2.039 -5.705 1.00 0.00 N ATOM 0 H GLN A 70 11.831 6.040 -3.043 1.00 0.00 H new ATOM 0 HA GLN A 70 10.771 6.099 -5.674 1.00 0.00 H new ATOM 0 HB2 GLN A 70 12.402 4.442 -4.353 1.00 0.00 H new ATOM 0 HB3 GLN A 70 10.905 3.593 -4.019 1.00 0.00 H new ATOM 0 HG2 GLN A 70 11.742 4.368 -6.829 1.00 0.00 H new ATOM 0 HG3 GLN A 70 12.232 2.859 -6.085 1.00 0.00 H new ATOM 0 HE21 GLN A 70 10.183 1.764 -4.871 1.00 0.00 H new ATOM 0 HE22 GLN A 70 8.781 1.580 -5.930 1.00 0.00 H new ATOM 1078 N LYS A 71 8.438 5.074 -5.587 1.00 0.00 N ATOM 1079 CA LYS A 71 7.004 4.816 -5.522 1.00 0.00 C ATOM 1080 C LYS A 71 6.700 3.352 -5.824 1.00 0.00 C ATOM 1081 O LYS A 71 6.948 2.874 -6.931 1.00 0.00 O ATOM 1082 CB LYS A 71 6.258 5.717 -6.508 1.00 0.00 C ATOM 1083 CG LYS A 71 6.510 7.199 -6.289 1.00 0.00 C ATOM 1084 CD LYS A 71 5.450 8.051 -6.967 1.00 0.00 C ATOM 1085 CE LYS A 71 4.215 8.204 -6.093 1.00 0.00 C ATOM 1086 NZ LYS A 71 4.393 9.265 -5.063 1.00 0.00 N ATOM 0 H LYS A 71 8.835 5.013 -6.524 1.00 0.00 H new ATOM 0 HA LYS A 71 6.666 5.037 -4.510 1.00 0.00 H new ATOM 0 HB2 LYS A 71 6.554 5.453 -7.523 1.00 0.00 H new ATOM 0 HB3 LYS A 71 5.188 5.523 -6.427 1.00 0.00 H new ATOM 0 HG2 LYS A 71 6.521 7.413 -5.220 1.00 0.00 H new ATOM 0 HG3 LYS A 71 7.494 7.463 -6.677 1.00 0.00 H new ATOM 0 HD2 LYS A 71 5.862 9.035 -7.192 1.00 0.00 H new ATOM 0 HD3 LYS A 71 5.170 7.597 -7.918 1.00 0.00 H new ATOM 0 HE2 LYS A 71 3.355 8.445 -6.718 1.00 0.00 H new ATOM 0 HE3 LYS A 71 3.997 7.255 -5.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 3.615 9.215 -4.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 5.299 9.124 -4.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 4.390 10.198 -5.522 1.00 0.00 H new ATOM 1100 N ILE A 72 6.163 2.648 -4.834 1.00 0.00 N ATOM 1101 CA ILE A 72 5.824 1.239 -4.996 1.00 0.00 C ATOM 1102 C ILE A 72 4.366 1.069 -5.412 1.00 0.00 C ATOM 1103 O ILE A 72 4.046 0.243 -6.266 1.00 0.00 O ATOM 1104 CB ILE A 72 6.071 0.448 -3.698 1.00 0.00 C ATOM 1105 CG1 ILE A 72 5.486 1.196 -2.499 1.00 0.00 C ATOM 1106 CG2 ILE A 72 7.560 0.204 -3.503 1.00 0.00 C ATOM 1107 CD1 ILE A 72 5.537 0.405 -1.210 1.00 0.00 C ATOM 0 H ILE A 72 5.953 3.029 -3.912 1.00 0.00 H new ATOM 0 HA ILE A 72 6.472 0.846 -5.780 1.00 0.00 H new ATOM 0 HB ILE A 72 5.571 -0.518 -3.777 1.00 0.00 H new ATOM 0 HG12 ILE A 72 6.030 2.131 -2.364 1.00 0.00 H new ATOM 0 HG13 ILE A 72 4.450 1.458 -2.714 1.00 0.00 H new ATOM 0 HG21 ILE A 72 7.719 -0.356 -2.582 1.00 0.00 H new ATOM 0 HG22 ILE A 72 7.949 -0.367 -4.346 1.00 0.00 H new ATOM 0 HG23 ILE A 72 8.080 1.160 -3.441 1.00 0.00 H new ATOM 0 HD11 ILE A 72 5.106 0.997 -0.403 1.00 0.00 H new ATOM 0 HD12 ILE A 72 4.969 -0.518 -1.327 1.00 0.00 H new ATOM 0 HD13 ILE A 72 6.573 0.166 -0.971 1.00 0.00 H new