USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=16 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 21:sc= -0.202 USER MOD Set 1.2: A 45 HIS :FLIP no HE2:sc= -2.14! C(o=-8.7!,f=-4.9!) USER MOD Set 1.3: A 59 CYS SG : rot 58:sc= 0.963 USER MOD Set 1.4: A 61 MET CE :methyl -163:sc= -2.06! (180deg=-2.29!) USER MOD Set 1.5: A 62 CYS SG : rot 171:sc= -1.51! USER MOD Set 2.1: A 28 CYS SG : rot 137:sc= 1.83 USER MOD Set 2.2: A 31 CYS SG : rot -51:sc= 1.22 USER MOD Set 2.3: A 49 CYS SG : rot -136:sc= -0.115 USER MOD Set 2.4: A 52 CYS SG : rot 156:sc= 0.0723 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -131:sc= -0.809 (180deg=-2.38!) USER MOD Single : A 35 ASN : amide:sc= 0.466 K(o=0.47,f=-6.3!) USER MOD Single : A 48 THR OG1 : rot -93:sc= -0.166! USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,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 -30:sc= 0.564 USER MOD Single : A 69 LYS NZ :NH3+ -149:sc= -0.231 (180deg=-0.561) USER MOD Single : A 70 GLN : amide:sc= -0.581 X(o=-0.58,f=-0.47) USER MOD Single : A 71 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.456) USER MOD ----------------------------------------------------------------- ATOM 396 N LEU A 27 -0.020 -1.769 5.954 1.00 0.00 N ATOM 397 CA LEU A 27 -0.232 -0.344 5.724 1.00 0.00 C ATOM 398 C LEU A 27 0.635 0.493 6.660 1.00 0.00 C ATOM 399 O LEU A 27 1.412 -0.044 7.450 1.00 0.00 O ATOM 400 CB LEU A 27 -1.707 0.011 5.923 1.00 0.00 C ATOM 401 CG LEU A 27 -2.201 0.039 7.369 1.00 0.00 C ATOM 402 CD1 LEU A 27 -1.387 -0.914 8.231 1.00 0.00 C ATOM 403 CD2 LEU A 27 -2.137 1.453 7.928 1.00 0.00 C ATOM 0 HA LEU A 27 0.054 -0.120 4.696 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.887 0.990 5.479 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.311 -0.707 5.368 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.240 -0.289 7.383 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.754 -0.880 9.257 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.485 -1.928 7.844 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.338 -0.618 8.211 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.493 1.453 8.958 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.107 1.809 7.899 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.765 2.111 7.327 1.00 0.00 H new ATOM 415 N CYS A 28 0.495 1.811 6.567 1.00 0.00 N ATOM 416 CA CYS A 28 1.263 2.723 7.405 1.00 0.00 C ATOM 417 C CYS A 28 1.315 2.224 8.846 1.00 0.00 C ATOM 418 O CYS A 28 0.596 1.298 9.221 1.00 0.00 O ATOM 419 CB CYS A 28 0.654 4.126 7.361 1.00 0.00 C ATOM 420 SG CYS A 28 1.755 5.435 7.986 1.00 0.00 S ATOM 0 H CYS A 28 -0.144 2.271 5.919 1.00 0.00 H new ATOM 0 HA CYS A 28 2.280 2.764 7.016 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.378 4.359 6.332 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.266 4.130 7.946 1.00 0.00 H new ATOM 0 HG CYS A 28 1.689 6.469 7.201 1.00 0.00 H new ATOM 425 N LYS A 29 2.170 2.845 9.651 1.00 0.00 N ATOM 426 CA LYS A 29 2.316 2.467 11.052 1.00 0.00 C ATOM 427 C LYS A 29 2.206 3.688 11.959 1.00 0.00 C ATOM 428 O LYS A 29 1.752 3.587 13.099 1.00 0.00 O ATOM 429 CB LYS A 29 3.661 1.771 11.276 1.00 0.00 C ATOM 430 CG LYS A 29 3.749 0.398 10.634 1.00 0.00 C ATOM 431 CD LYS A 29 4.657 -0.530 11.424 1.00 0.00 C ATOM 432 CE LYS A 29 6.098 -0.042 11.411 1.00 0.00 C ATOM 433 NZ LYS A 29 6.930 -0.746 12.426 1.00 0.00 N ATOM 0 H LYS A 29 2.773 3.613 9.357 1.00 0.00 H new ATOM 0 HA LYS A 29 1.510 1.777 11.302 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.457 2.401 10.878 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.836 1.674 12.347 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.752 -0.038 10.566 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.124 0.495 9.615 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.304 -0.598 12.453 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.608 -1.534 11.003 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.525 -0.197 10.420 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.120 1.031 11.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.905 -0.386 12.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.537 -0.578 13.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.930 -1.767 12.228 1.00 0.00 H new ATOM 447 N ILE A 30 2.624 4.841 11.446 1.00 0.00 N ATOM 448 CA ILE A 30 2.569 6.081 12.210 1.00 0.00 C ATOM 449 C ILE A 30 1.137 6.593 12.326 1.00 0.00 C ATOM 450 O ILE A 30 0.573 6.648 13.419 1.00 0.00 O ATOM 451 CB ILE A 30 3.443 7.176 11.569 1.00 0.00 C ATOM 452 CG1 ILE A 30 4.926 6.831 11.726 1.00 0.00 C ATOM 453 CG2 ILE A 30 3.139 8.529 12.194 1.00 0.00 C ATOM 454 CD1 ILE A 30 5.427 5.839 10.700 1.00 0.00 C ATOM 0 H ILE A 30 3.004 4.942 10.505 1.00 0.00 H new ATOM 0 HA ILE A 30 2.953 5.856 13.205 1.00 0.00 H new ATOM 0 HB ILE A 30 3.212 7.229 10.505 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.513 7.746 11.652 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.093 6.425 12.724 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.764 9.292 11.731 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.089 8.775 12.036 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.346 8.490 13.264 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.485 5.641 10.872 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.865 4.909 10.788 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.292 6.251 9.700 1.00 0.00 H new ATOM 466 N CYS A 31 0.554 6.964 11.192 1.00 0.00 N ATOM 467 CA CYS A 31 -0.813 7.470 11.164 1.00 0.00 C ATOM 468 C CYS A 31 -1.816 6.324 11.071 1.00 0.00 C ATOM 469 O CYS A 31 -2.853 6.338 11.734 1.00 0.00 O ATOM 470 CB CYS A 31 -1.002 8.425 9.983 1.00 0.00 C ATOM 471 SG CYS A 31 -1.044 7.600 8.360 1.00 0.00 S ATOM 0 H CYS A 31 1.007 6.924 10.279 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.992 8.012 12.093 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.931 8.978 10.122 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.193 9.155 9.987 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.013 6.816 8.245 1.00 0.00 H new ATOM 476 N MET A 32 -1.498 5.333 10.245 1.00 0.00 N ATOM 477 CA MET A 32 -2.370 4.178 10.067 1.00 0.00 C ATOM 478 C MET A 32 -3.736 4.604 9.539 1.00 0.00 C ATOM 479 O MET A 32 -4.771 4.165 10.041 1.00 0.00 O ATOM 480 CB MET A 32 -2.533 3.426 11.389 1.00 0.00 C ATOM 481 CG MET A 32 -1.344 2.546 11.738 1.00 0.00 C ATOM 482 SD MET A 32 -1.783 1.193 12.846 1.00 0.00 S ATOM 483 CE MET A 32 -2.776 0.174 11.759 1.00 0.00 C ATOM 0 H MET A 32 -0.643 5.306 9.689 1.00 0.00 H new ATOM 0 HA MET A 32 -1.908 3.515 9.335 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.688 4.147 12.191 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.429 2.808 11.338 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.919 2.137 10.822 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.570 3.156 12.204 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.709 -0.088 12.258 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.996 0.725 10.844 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.228 -0.736 11.512 1.00 0.00 H new ATOM 493 N ASP A 33 -3.732 5.462 8.525 1.00 0.00 N ATOM 494 CA ASP A 33 -4.971 5.947 7.928 1.00 0.00 C ATOM 495 C ASP A 33 -5.064 5.542 6.461 1.00 0.00 C ATOM 496 O ASP A 33 -6.126 5.145 5.982 1.00 0.00 O ATOM 497 CB ASP A 33 -5.063 7.468 8.057 1.00 0.00 C ATOM 498 CG ASP A 33 -5.745 7.901 9.340 1.00 0.00 C ATOM 499 OD1 ASP A 33 -6.768 7.284 9.704 1.00 0.00 O ATOM 500 OD2 ASP A 33 -5.258 8.857 9.979 1.00 0.00 O ATOM 0 H ASP A 33 -2.884 5.836 8.099 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.805 5.493 8.464 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.060 7.894 8.021 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.611 7.869 7.205 1.00 0.00 H new ATOM 505 N ARG A 34 -3.944 5.646 5.752 1.00 0.00 N ATOM 506 CA ARG A 34 -3.899 5.292 4.338 1.00 0.00 C ATOM 507 C ARG A 34 -3.050 4.044 4.117 1.00 0.00 C ATOM 508 O ARG A 34 -2.597 3.412 5.070 1.00 0.00 O ATOM 509 CB ARG A 34 -3.339 6.455 3.518 1.00 0.00 C ATOM 510 CG ARG A 34 -2.106 7.097 4.133 1.00 0.00 C ATOM 511 CD ARG A 34 -2.479 8.244 5.059 1.00 0.00 C ATOM 512 NE ARG A 34 -3.373 9.201 4.412 1.00 0.00 N ATOM 513 CZ ARG A 34 -2.997 10.008 3.426 1.00 0.00 C ATOM 514 NH1 ARG A 34 -1.750 9.973 2.976 1.00 0.00 N ATOM 515 NH2 ARG A 34 -3.869 10.851 2.888 1.00 0.00 N ATOM 0 H ARG A 34 -3.056 5.972 6.134 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.916 5.081 4.009 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.092 6.098 2.518 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -4.114 7.213 3.403 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.543 6.347 4.689 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.453 7.464 3.342 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.959 7.847 5.953 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.574 8.756 5.384 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.339 9.252 4.735 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.077 9.326 3.387 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.463 10.593 2.219 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.829 10.880 3.231 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.579 11.470 2.131 1.00 0.00 H new ATOM 529 N ASN A 35 -2.840 3.695 2.852 1.00 0.00 N ATOM 530 CA ASN A 35 -2.046 2.521 2.505 1.00 0.00 C ATOM 531 C ASN A 35 -0.640 2.924 2.072 1.00 0.00 C ATOM 532 O ASN A 35 -0.467 3.683 1.118 1.00 0.00 O ATOM 533 CB ASN A 35 -2.729 1.730 1.387 1.00 0.00 C ATOM 534 CG ASN A 35 -3.149 2.613 0.228 1.00 0.00 C ATOM 535 OD1 ASN A 35 -2.988 3.833 0.272 1.00 0.00 O ATOM 536 ND2 ASN A 35 -3.691 1.998 -0.818 1.00 0.00 N ATOM 0 H ASN A 35 -3.208 4.208 2.051 1.00 0.00 H new ATOM 0 HA ASN A 35 -1.968 1.891 3.391 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.050 0.958 1.025 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.605 1.221 1.789 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -3.993 2.540 -1.628 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -3.805 0.984 -0.811 1.00 0.00 H new ATOM 543 N ILE A 36 0.361 2.410 2.779 1.00 0.00 N ATOM 544 CA ILE A 36 1.752 2.715 2.466 1.00 0.00 C ATOM 545 C ILE A 36 2.037 2.520 0.981 1.00 0.00 C ATOM 546 O ILE A 36 1.853 1.429 0.441 1.00 0.00 O ATOM 547 CB ILE A 36 2.718 1.836 3.283 1.00 0.00 C ATOM 548 CG1 ILE A 36 2.224 0.388 3.312 1.00 0.00 C ATOM 549 CG2 ILE A 36 2.863 2.380 4.696 1.00 0.00 C ATOM 550 CD1 ILE A 36 2.971 -0.525 2.365 1.00 0.00 C ATOM 0 H ILE A 36 0.235 1.781 3.572 1.00 0.00 H new ATOM 0 HA ILE A 36 1.913 3.760 2.730 1.00 0.00 H new ATOM 0 HB ILE A 36 3.697 1.857 2.805 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.318 0.001 4.327 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.164 0.369 3.061 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.549 1.748 5.261 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.255 3.396 4.656 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.889 2.386 5.185 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.567 -1.535 2.439 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.856 -0.162 1.344 1.00 0.00 H new ATOM 0 HD13 ILE A 36 4.028 -0.537 2.629 1.00 0.00 H new ATOM 562 N ALA A 37 2.489 3.584 0.326 1.00 0.00 N ATOM 563 CA ALA A 37 2.804 3.529 -1.096 1.00 0.00 C ATOM 564 C ALA A 37 4.136 4.211 -1.390 1.00 0.00 C ATOM 565 O ALA A 37 4.357 4.711 -2.494 1.00 0.00 O ATOM 566 CB ALA A 37 1.689 4.171 -1.909 1.00 0.00 C ATOM 0 H ALA A 37 2.645 4.495 0.758 1.00 0.00 H new ATOM 0 HA ALA A 37 2.891 2.481 -1.383 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.938 4.123 -2.969 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.755 3.638 -1.731 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.574 5.213 -1.610 1.00 0.00 H new ATOM 572 N ILE A 38 5.018 4.230 -0.397 1.00 0.00 N ATOM 573 CA ILE A 38 6.327 4.851 -0.550 1.00 0.00 C ATOM 574 C ILE A 38 7.381 4.125 0.280 1.00 0.00 C ATOM 575 O ILE A 38 7.068 3.515 1.302 1.00 0.00 O ATOM 576 CB ILE A 38 6.298 6.335 -0.140 1.00 0.00 C ATOM 577 CG1 ILE A 38 5.373 7.125 -1.066 1.00 0.00 C ATOM 578 CG2 ILE A 38 7.703 6.918 -0.162 1.00 0.00 C ATOM 579 CD1 ILE A 38 5.926 7.306 -2.462 1.00 0.00 C ATOM 0 H ILE A 38 4.850 3.822 0.523 1.00 0.00 H new ATOM 0 HA ILE A 38 6.588 4.780 -1.606 1.00 0.00 H new ATOM 0 HB ILE A 38 5.911 6.408 0.876 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.412 6.614 -1.128 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.185 8.105 -0.628 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.666 7.967 0.130 1.00 0.00 H new ATOM 0 HG22 ILE A 38 8.336 6.369 0.536 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.115 6.836 -1.168 1.00 0.00 H new ATOM 0 HD11 ILE A 38 5.217 7.875 -3.063 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.873 7.844 -2.411 1.00 0.00 H new ATOM 0 HD13 ILE A 38 6.087 6.330 -2.919 1.00 0.00 H new ATOM 591 N VAL A 39 8.631 4.198 -0.165 1.00 0.00 N ATOM 592 CA VAL A 39 9.732 3.551 0.538 1.00 0.00 C ATOM 593 C VAL A 39 10.892 4.517 0.750 1.00 0.00 C ATOM 594 O VAL A 39 10.838 5.672 0.327 1.00 0.00 O ATOM 595 CB VAL A 39 10.240 2.316 -0.230 1.00 0.00 C ATOM 596 CG1 VAL A 39 9.073 1.461 -0.699 1.00 0.00 C ATOM 597 CG2 VAL A 39 11.107 2.740 -1.406 1.00 0.00 C ATOM 0 H VAL A 39 8.907 4.699 -1.010 1.00 0.00 H new ATOM 0 HA VAL A 39 9.346 3.234 1.507 1.00 0.00 H new ATOM 0 HB VAL A 39 10.850 1.716 0.445 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.452 0.593 -1.239 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.496 1.128 0.164 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.433 2.048 -1.358 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.457 1.855 -1.937 1.00 0.00 H new ATOM 0 HG22 VAL A 39 10.522 3.362 -2.083 1.00 0.00 H new ATOM 0 HG23 VAL A 39 11.963 3.307 -1.041 1.00 0.00 H new ATOM 607 N PHE A 40 11.943 4.036 1.407 1.00 0.00 N ATOM 608 CA PHE A 40 13.117 4.857 1.675 1.00 0.00 C ATOM 609 C PHE A 40 14.305 4.400 0.832 1.00 0.00 C ATOM 610 O PHE A 40 14.208 3.435 0.075 1.00 0.00 O ATOM 611 CB PHE A 40 13.479 4.797 3.161 1.00 0.00 C ATOM 612 CG PHE A 40 12.318 5.074 4.072 1.00 0.00 C ATOM 613 CD1 PHE A 40 11.538 6.207 3.897 1.00 0.00 C ATOM 614 CD2 PHE A 40 12.006 4.203 5.104 1.00 0.00 C ATOM 615 CE1 PHE A 40 10.470 6.465 4.735 1.00 0.00 C ATOM 616 CE2 PHE A 40 10.938 4.456 5.944 1.00 0.00 C ATOM 617 CZ PHE A 40 10.169 5.588 5.759 1.00 0.00 C ATOM 0 H PHE A 40 12.005 3.082 1.763 1.00 0.00 H new ATOM 0 HA PHE A 40 12.878 5.886 1.407 1.00 0.00 H new ATOM 0 HB2 PHE A 40 13.882 3.810 3.389 1.00 0.00 H new ATOM 0 HB3 PHE A 40 14.270 5.519 3.364 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.768 6.895 3.097 1.00 0.00 H new ATOM 0 HD2 PHE A 40 12.604 3.316 5.253 1.00 0.00 H new ATOM 0 HE1 PHE A 40 9.871 7.352 4.589 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.705 3.769 6.744 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.334 5.787 6.414 1.00 0.00 H new ATOM 627 N VAL A 41 15.425 5.103 0.969 1.00 0.00 N ATOM 628 CA VAL A 41 16.632 4.771 0.221 1.00 0.00 C ATOM 629 C VAL A 41 17.884 5.109 1.022 1.00 0.00 C ATOM 630 O VAL A 41 17.975 6.152 1.669 1.00 0.00 O ATOM 631 CB VAL A 41 16.680 5.515 -1.126 1.00 0.00 C ATOM 632 CG1 VAL A 41 18.027 5.311 -1.801 1.00 0.00 C ATOM 633 CG2 VAL A 41 15.546 5.055 -2.030 1.00 0.00 C ATOM 0 H VAL A 41 15.522 5.906 1.591 1.00 0.00 H new ATOM 0 HA VAL A 41 16.603 3.698 0.033 1.00 0.00 H new ATOM 0 HB VAL A 41 16.553 6.581 -0.937 1.00 0.00 H new ATOM 0 HG11 VAL A 41 18.042 5.844 -2.752 1.00 0.00 H new ATOM 0 HG12 VAL A 41 18.818 5.695 -1.157 1.00 0.00 H new ATOM 0 HG13 VAL A 41 18.188 4.248 -1.979 1.00 0.00 H new ATOM 0 HG21 VAL A 41 15.596 5.591 -2.978 1.00 0.00 H new ATOM 0 HG22 VAL A 41 15.639 3.985 -2.214 1.00 0.00 H new ATOM 0 HG23 VAL A 41 14.590 5.259 -1.547 1.00 0.00 H new ATOM 643 N PRO A 42 18.876 4.207 0.977 1.00 0.00 N ATOM 644 CA PRO A 42 18.779 2.961 0.210 1.00 0.00 C ATOM 645 C PRO A 42 17.783 1.981 0.820 1.00 0.00 C ATOM 646 O PRO A 42 16.911 1.455 0.127 1.00 0.00 O ATOM 647 CB PRO A 42 20.199 2.392 0.278 1.00 0.00 C ATOM 648 CG PRO A 42 20.779 2.967 1.524 1.00 0.00 C ATOM 649 CD PRO A 42 20.168 4.333 1.673 1.00 0.00 C ATOM 0 HA PRO A 42 18.422 3.134 -0.805 1.00 0.00 H new ATOM 0 HB2 PRO A 42 20.188 1.303 0.313 1.00 0.00 H new ATOM 0 HB3 PRO A 42 20.782 2.677 -0.598 1.00 0.00 H new ATOM 0 HG2 PRO A 42 20.550 2.341 2.386 1.00 0.00 H new ATOM 0 HG3 PRO A 42 21.865 3.031 1.456 1.00 0.00 H new ATOM 0 HD2 PRO A 42 20.035 4.602 2.721 1.00 0.00 H new ATOM 0 HD3 PRO A 42 20.793 5.104 1.223 1.00 0.00 H new ATOM 657 N CYS A 43 17.917 1.740 2.120 1.00 0.00 N ATOM 658 CA CYS A 43 17.028 0.823 2.823 1.00 0.00 C ATOM 659 C CYS A 43 15.585 1.002 2.362 1.00 0.00 C ATOM 660 O CYS A 43 14.979 2.051 2.579 1.00 0.00 O ATOM 661 CB CYS A 43 17.124 1.045 4.334 1.00 0.00 C ATOM 662 SG CYS A 43 16.263 2.539 4.922 1.00 0.00 S ATOM 0 H CYS A 43 18.633 2.167 2.708 1.00 0.00 H new ATOM 0 HA CYS A 43 17.340 -0.195 2.591 1.00 0.00 H new ATOM 0 HB2 CYS A 43 16.711 0.176 4.845 1.00 0.00 H new ATOM 0 HB3 CYS A 43 18.175 1.110 4.615 1.00 0.00 H new ATOM 0 HG CYS A 43 15.377 2.903 4.043 1.00 0.00 H new ATOM 667 N GLY A 44 15.040 -0.029 1.725 1.00 0.00 N ATOM 668 CA GLY A 44 13.673 0.034 1.243 1.00 0.00 C ATOM 669 C GLY A 44 12.673 -0.458 2.270 1.00 0.00 C ATOM 670 O GLY A 44 12.505 -1.664 2.456 1.00 0.00 O ATOM 0 H GLY A 44 15.521 -0.908 1.534 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.434 1.062 0.971 1.00 0.00 H new ATOM 0 HA3 GLY A 44 13.583 -0.565 0.337 1.00 0.00 H new ATOM 674 N HIS A 45 12.007 0.477 2.942 1.00 0.00 N ATOM 675 CA HIS A 45 11.019 0.131 3.957 1.00 0.00 C ATOM 676 C HIS A 45 9.721 0.901 3.736 1.00 0.00 C ATOM 677 O HIS A 45 9.619 2.080 4.080 1.00 0.00 O ATOM 678 CB HIS A 45 11.568 0.425 5.354 1.00 0.00 C ATOM 679 CG HIS A 45 12.687 -0.483 5.761 1.00 0.00 C ATOM 680 ND1 HIS A 45 12.671 -1.755 6.226 1.00 0.00 N flip ATOM 681 CD2 HIS A 45 14.014 -0.111 5.714 1.00 0.00 C flip ATOM 682 CE1 HIS A 45 13.975 -2.123 6.448 1.00 0.00 C flip ATOM 683 NE2 HIS A 45 14.765 -1.114 6.131 1.00 0.00 N flip ATOM 0 H HIS A 45 12.134 1.479 2.801 1.00 0.00 H new ATOM 0 HA HIS A 45 10.807 -0.935 3.874 1.00 0.00 H new ATOM 0 HB2 HIS A 45 11.918 1.457 5.388 1.00 0.00 H new ATOM 0 HB3 HIS A 45 10.759 0.338 6.079 1.00 0.00 H new ATOM 0 HD1 HIS A 45 11.844 -2.332 6.382 1.00 0.00 H new ATOM 0 HD2 HIS A 45 14.382 0.850 5.387 1.00 0.00 H new ATOM 0 HE1 HIS A 45 14.301 -3.082 6.821 1.00 0.00 H new ATOM 691 N LEU A 46 8.731 0.229 3.159 1.00 0.00 N ATOM 692 CA LEU A 46 7.438 0.850 2.891 1.00 0.00 C ATOM 693 C LEU A 46 6.555 0.827 4.134 1.00 0.00 C ATOM 694 O LEU A 46 5.394 0.420 4.077 1.00 0.00 O ATOM 695 CB LEU A 46 6.735 0.131 1.738 1.00 0.00 C ATOM 696 CG LEU A 46 6.762 -1.397 1.783 1.00 0.00 C ATOM 697 CD1 LEU A 46 8.045 -1.927 1.163 1.00 0.00 C ATOM 698 CD2 LEU A 46 6.616 -1.891 3.215 1.00 0.00 C ATOM 0 H LEU A 46 8.799 -0.746 2.868 1.00 0.00 H new ATOM 0 HA LEU A 46 7.612 1.889 2.611 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.695 0.455 1.715 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.191 0.455 0.802 1.00 0.00 H new ATOM 0 HG LEU A 46 5.920 -1.773 1.202 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.046 -3.016 1.204 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.108 -1.603 0.124 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.902 -1.542 1.716 1.00 0.00 H new ATOM 0 HD21 LEU A 46 6.637 -2.981 3.228 1.00 0.00 H new ATOM 0 HD22 LEU A 46 7.437 -1.505 3.819 1.00 0.00 H new ATOM 0 HD23 LEU A 46 5.669 -1.542 3.626 1.00 0.00 H new ATOM 710 N VAL A 47 7.111 1.269 5.257 1.00 0.00 N ATOM 711 CA VAL A 47 6.373 1.303 6.514 1.00 0.00 C ATOM 712 C VAL A 47 5.751 2.675 6.750 1.00 0.00 C ATOM 713 O VAL A 47 5.208 2.948 7.821 1.00 0.00 O ATOM 714 CB VAL A 47 7.281 0.951 7.708 1.00 0.00 C ATOM 715 CG1 VAL A 47 7.820 -0.464 7.570 1.00 0.00 C ATOM 716 CG2 VAL A 47 8.418 1.955 7.826 1.00 0.00 C ATOM 0 H VAL A 47 8.071 1.609 5.322 1.00 0.00 H new ATOM 0 HA VAL A 47 5.582 0.557 6.436 1.00 0.00 H new ATOM 0 HB VAL A 47 6.687 1.000 8.621 1.00 0.00 H new ATOM 0 HG11 VAL A 47 8.459 -0.695 8.422 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.989 -1.168 7.538 1.00 0.00 H new ATOM 0 HG13 VAL A 47 8.399 -0.545 6.650 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.050 1.691 8.674 1.00 0.00 H new ATOM 0 HG22 VAL A 47 9.013 1.940 6.913 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.008 2.954 7.976 1.00 0.00 H new ATOM 726 N THR A 48 5.834 3.537 5.741 1.00 0.00 N ATOM 727 CA THR A 48 5.280 4.882 5.838 1.00 0.00 C ATOM 728 C THR A 48 4.474 5.235 4.593 1.00 0.00 C ATOM 729 O THR A 48 4.790 4.790 3.489 1.00 0.00 O ATOM 730 CB THR A 48 6.388 5.933 6.033 1.00 0.00 C ATOM 731 OG1 THR A 48 7.494 5.646 5.170 1.00 0.00 O ATOM 732 CG2 THR A 48 6.861 5.960 7.479 1.00 0.00 C ATOM 0 H THR A 48 6.279 3.328 4.848 1.00 0.00 H new ATOM 0 HA THR A 48 4.623 4.892 6.708 1.00 0.00 H new ATOM 0 HB THR A 48 5.977 6.911 5.783 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.151 5.100 5.651 1.00 0.00 H new ATOM 0 HG21 THR A 48 7.644 6.710 7.592 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.024 6.208 8.131 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.255 4.981 7.751 1.00 0.00 H new ATOM 740 N CYS A 49 3.431 6.038 4.777 1.00 0.00 N ATOM 741 CA CYS A 49 2.578 6.451 3.669 1.00 0.00 C ATOM 742 C CYS A 49 3.073 7.761 3.063 1.00 0.00 C ATOM 743 O CYS A 49 3.791 8.525 3.708 1.00 0.00 O ATOM 744 CB CYS A 49 1.132 6.609 4.142 1.00 0.00 C ATOM 745 SG CYS A 49 0.896 7.917 5.389 1.00 0.00 S ATOM 0 H CYS A 49 3.156 6.416 5.684 1.00 0.00 H new ATOM 0 HA CYS A 49 2.619 5.677 2.903 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.501 6.825 3.280 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.791 5.660 4.557 1.00 0.00 H new ATOM 0 HG CYS A 49 0.116 7.481 6.333 1.00 0.00 H new ATOM 750 N LYS A 50 2.682 8.015 1.818 1.00 0.00 N ATOM 751 CA LYS A 50 3.083 9.233 1.123 1.00 0.00 C ATOM 752 C LYS A 50 3.201 10.401 2.097 1.00 0.00 C ATOM 753 O LYS A 50 4.194 11.128 2.090 1.00 0.00 O ATOM 754 CB LYS A 50 2.074 9.572 0.023 1.00 0.00 C ATOM 755 CG LYS A 50 2.661 10.404 -1.104 1.00 0.00 C ATOM 756 CD LYS A 50 1.576 11.121 -1.890 1.00 0.00 C ATOM 757 CE LYS A 50 1.199 12.444 -1.241 1.00 0.00 C ATOM 758 NZ LYS A 50 0.573 13.381 -2.214 1.00 0.00 N ATOM 0 H LYS A 50 2.088 7.393 1.270 1.00 0.00 H new ATOM 0 HA LYS A 50 4.060 9.060 0.671 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.674 8.646 -0.390 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.236 10.112 0.464 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.358 11.135 -0.693 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.232 9.761 -1.773 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.921 11.299 -2.909 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.694 10.484 -1.959 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.509 12.261 -0.418 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.089 12.906 -0.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.331 14.271 -1.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.241 13.576 -2.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.291 12.952 -2.603 1.00 0.00 H new ATOM 772 N GLN A 51 2.182 10.574 2.934 1.00 0.00 N ATOM 773 CA GLN A 51 2.174 11.654 3.913 1.00 0.00 C ATOM 774 C GLN A 51 3.330 11.506 4.897 1.00 0.00 C ATOM 775 O GLN A 51 4.195 12.377 4.991 1.00 0.00 O ATOM 776 CB GLN A 51 0.845 11.674 4.670 1.00 0.00 C ATOM 777 CG GLN A 51 -0.209 12.561 4.026 1.00 0.00 C ATOM 778 CD GLN A 51 -1.261 13.028 5.012 1.00 0.00 C ATOM 779 OE1 GLN A 51 -1.546 14.221 5.115 1.00 0.00 O ATOM 780 NE2 GLN A 51 -1.846 12.087 5.744 1.00 0.00 N ATOM 0 H GLN A 51 1.353 9.981 2.953 1.00 0.00 H new ATOM 0 HA GLN A 51 2.294 12.596 3.378 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.460 10.657 4.738 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.022 12.016 5.690 1.00 0.00 H new ATOM 0 HG2 GLN A 51 0.276 13.429 3.580 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.693 12.015 3.216 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.579 11.110 5.626 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.562 12.342 6.424 1.00 0.00 H new ATOM 789 N CYS A 52 3.339 10.396 5.628 1.00 0.00 N ATOM 790 CA CYS A 52 4.389 10.133 6.606 1.00 0.00 C ATOM 791 C CYS A 52 5.759 10.090 5.935 1.00 0.00 C ATOM 792 O CYS A 52 6.636 10.898 6.241 1.00 0.00 O ATOM 793 CB CYS A 52 4.121 8.812 7.329 1.00 0.00 C ATOM 794 SG CYS A 52 2.666 8.845 8.424 1.00 0.00 S ATOM 0 H CYS A 52 2.631 9.664 5.562 1.00 0.00 H new ATOM 0 HA CYS A 52 4.386 10.945 7.333 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.986 8.025 6.587 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.999 8.548 7.918 1.00 0.00 H new ATOM 0 HG CYS A 52 2.214 7.636 8.582 1.00 0.00 H new ATOM 799 N ALA A 53 5.934 9.143 5.020 1.00 0.00 N ATOM 800 CA ALA A 53 7.195 8.996 4.304 1.00 0.00 C ATOM 801 C ALA A 53 7.831 10.354 4.027 1.00 0.00 C ATOM 802 O ALA A 53 9.051 10.501 4.084 1.00 0.00 O ATOM 803 CB ALA A 53 6.979 8.237 3.004 1.00 0.00 C ATOM 0 H ALA A 53 5.218 8.466 4.757 1.00 0.00 H new ATOM 0 HA ALA A 53 7.878 8.427 4.935 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.929 8.135 2.480 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.577 7.248 3.223 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.275 8.784 2.376 1.00 0.00 H new ATOM 809 N GLU A 54 6.995 11.343 3.727 1.00 0.00 N ATOM 810 CA GLU A 54 7.477 12.689 3.439 1.00 0.00 C ATOM 811 C GLU A 54 7.864 13.415 4.725 1.00 0.00 C ATOM 812 O GLU A 54 8.900 14.076 4.789 1.00 0.00 O ATOM 813 CB GLU A 54 6.408 13.489 2.691 1.00 0.00 C ATOM 814 CG GLU A 54 6.195 13.029 1.259 1.00 0.00 C ATOM 815 CD GLU A 54 7.112 13.735 0.278 1.00 0.00 C ATOM 816 OE1 GLU A 54 7.369 14.942 0.468 1.00 0.00 O ATOM 817 OE2 GLU A 54 7.574 13.078 -0.679 1.00 0.00 O ATOM 0 H GLU A 54 5.982 11.238 3.677 1.00 0.00 H new ATOM 0 HA GLU A 54 8.363 12.603 2.810 1.00 0.00 H new ATOM 0 HB2 GLU A 54 5.465 13.414 3.232 1.00 0.00 H new ATOM 0 HB3 GLU A 54 6.690 14.542 2.687 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.362 11.954 1.198 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.158 13.207 0.974 1.00 0.00 H new ATOM 824 N ALA A 55 7.023 13.286 5.746 1.00 0.00 N ATOM 825 CA ALA A 55 7.277 13.928 7.030 1.00 0.00 C ATOM 826 C ALA A 55 8.542 13.376 7.678 1.00 0.00 C ATOM 827 O ALA A 55 9.383 14.133 8.164 1.00 0.00 O ATOM 828 CB ALA A 55 6.084 13.745 7.956 1.00 0.00 C ATOM 0 H ALA A 55 6.160 12.743 5.709 1.00 0.00 H new ATOM 0 HA ALA A 55 7.426 14.993 6.853 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.287 14.229 8.911 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.200 14.193 7.503 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.909 12.681 8.118 1.00 0.00 H new ATOM 834 N VAL A 56 8.671 12.053 7.683 1.00 0.00 N ATOM 835 CA VAL A 56 9.834 11.400 8.272 1.00 0.00 C ATOM 836 C VAL A 56 11.120 11.845 7.585 1.00 0.00 C ATOM 837 O VAL A 56 11.296 11.643 6.383 1.00 0.00 O ATOM 838 CB VAL A 56 9.722 9.867 8.183 1.00 0.00 C ATOM 839 CG1 VAL A 56 8.532 9.371 8.991 1.00 0.00 C ATOM 840 CG2 VAL A 56 9.613 9.424 6.732 1.00 0.00 C ATOM 0 H VAL A 56 7.984 11.412 7.286 1.00 0.00 H new ATOM 0 HA VAL A 56 9.865 11.694 9.321 1.00 0.00 H new ATOM 0 HB VAL A 56 10.626 9.429 8.606 1.00 0.00 H new ATOM 0 HG11 VAL A 56 8.469 8.285 8.916 1.00 0.00 H new ATOM 0 HG12 VAL A 56 8.657 9.656 10.036 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.616 9.816 8.601 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.535 8.338 6.688 1.00 0.00 H new ATOM 0 HG22 VAL A 56 8.727 9.870 6.281 1.00 0.00 H new ATOM 0 HG23 VAL A 56 10.499 9.746 6.186 1.00 0.00 H new ATOM 850 N ASP A 57 12.017 12.451 8.355 1.00 0.00 N ATOM 851 CA ASP A 57 13.289 12.924 7.821 1.00 0.00 C ATOM 852 C ASP A 57 14.239 11.757 7.567 1.00 0.00 C ATOM 853 O ASP A 57 15.192 11.875 6.796 1.00 0.00 O ATOM 854 CB ASP A 57 13.933 13.920 8.786 1.00 0.00 C ATOM 855 CG ASP A 57 13.725 13.537 10.238 1.00 0.00 C ATOM 856 OD1 ASP A 57 12.639 13.831 10.780 1.00 0.00 O ATOM 857 OD2 ASP A 57 14.648 12.942 10.833 1.00 0.00 O ATOM 0 H ASP A 57 11.887 12.626 9.351 1.00 0.00 H new ATOM 0 HA ASP A 57 13.093 13.424 6.872 1.00 0.00 H new ATOM 0 HB2 ASP A 57 15.001 13.983 8.579 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.516 14.912 8.612 1.00 0.00 H new ATOM 862 N LYS A 58 13.973 10.631 8.220 1.00 0.00 N ATOM 863 CA LYS A 58 14.802 9.442 8.065 1.00 0.00 C ATOM 864 C LYS A 58 14.046 8.191 8.500 1.00 0.00 C ATOM 865 O LYS A 58 13.262 8.225 9.449 1.00 0.00 O ATOM 866 CB LYS A 58 16.089 9.583 8.882 1.00 0.00 C ATOM 867 CG LYS A 58 15.860 9.571 10.384 1.00 0.00 C ATOM 868 CD LYS A 58 17.171 9.477 11.147 1.00 0.00 C ATOM 869 CE LYS A 58 17.875 10.823 11.214 1.00 0.00 C ATOM 870 NZ LYS A 58 18.769 10.923 12.400 1.00 0.00 N ATOM 0 H LYS A 58 13.189 10.517 8.862 1.00 0.00 H new ATOM 0 HA LYS A 58 15.057 9.342 7.010 1.00 0.00 H new ATOM 0 HB2 LYS A 58 16.767 8.771 8.620 1.00 0.00 H new ATOM 0 HB3 LYS A 58 16.585 10.514 8.606 1.00 0.00 H new ATOM 0 HG2 LYS A 58 15.330 10.477 10.679 1.00 0.00 H new ATOM 0 HG3 LYS A 58 15.222 8.728 10.649 1.00 0.00 H new ATOM 0 HD2 LYS A 58 16.980 9.115 12.157 1.00 0.00 H new ATOM 0 HD3 LYS A 58 17.822 8.748 10.665 1.00 0.00 H new ATOM 0 HE2 LYS A 58 18.459 10.973 10.306 1.00 0.00 H new ATOM 0 HE3 LYS A 58 17.132 11.620 11.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 19.230 11.855 12.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 18.209 10.805 13.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 19.494 10.179 12.352 1.00 0.00 H new ATOM 884 N CYS A 59 14.287 7.087 7.801 1.00 0.00 N ATOM 885 CA CYS A 59 13.630 5.824 8.115 1.00 0.00 C ATOM 886 C CYS A 59 13.399 5.689 9.617 1.00 0.00 C ATOM 887 O CYS A 59 14.337 5.642 10.413 1.00 0.00 O ATOM 888 CB CYS A 59 14.469 4.649 7.610 1.00 0.00 C ATOM 889 SG CYS A 59 13.605 3.046 7.651 1.00 0.00 S ATOM 0 H CYS A 59 14.933 7.042 7.013 1.00 0.00 H new ATOM 0 HA CYS A 59 12.662 5.813 7.614 1.00 0.00 H new ATOM 0 HB2 CYS A 59 14.783 4.854 6.587 1.00 0.00 H new ATOM 0 HB3 CYS A 59 15.374 4.577 8.213 1.00 0.00 H new ATOM 0 HG CYS A 59 12.522 3.118 6.935 1.00 0.00 H new ATOM 894 N PRO A 60 12.119 5.626 10.016 1.00 0.00 N ATOM 895 CA PRO A 60 11.734 5.495 11.424 1.00 0.00 C ATOM 896 C PRO A 60 12.083 4.125 11.995 1.00 0.00 C ATOM 897 O PRO A 60 11.682 3.787 13.109 1.00 0.00 O ATOM 898 CB PRO A 60 10.217 5.694 11.397 1.00 0.00 C ATOM 899 CG PRO A 60 9.807 5.295 10.021 1.00 0.00 C ATOM 900 CD PRO A 60 10.950 5.677 9.122 1.00 0.00 C ATOM 0 HA PRO A 60 12.259 6.209 12.059 1.00 0.00 H new ATOM 0 HB2 PRO A 60 9.724 5.080 12.151 1.00 0.00 H new ATOM 0 HB3 PRO A 60 9.950 6.730 11.605 1.00 0.00 H new ATOM 0 HG2 PRO A 60 9.609 4.224 9.968 1.00 0.00 H new ATOM 0 HG3 PRO A 60 8.890 5.804 9.724 1.00 0.00 H new ATOM 0 HD2 PRO A 60 11.053 4.985 8.286 1.00 0.00 H new ATOM 0 HD3 PRO A 60 10.812 6.671 8.697 1.00 0.00 H new ATOM 908 N MET A 61 12.831 3.341 11.226 1.00 0.00 N ATOM 909 CA MET A 61 13.234 2.008 11.658 1.00 0.00 C ATOM 910 C MET A 61 14.746 1.835 11.548 1.00 0.00 C ATOM 911 O MET A 61 15.372 1.208 12.403 1.00 0.00 O ATOM 912 CB MET A 61 12.525 0.941 10.821 1.00 0.00 C ATOM 913 CG MET A 61 11.009 1.005 10.914 1.00 0.00 C ATOM 914 SD MET A 61 10.219 -0.546 10.442 1.00 0.00 S ATOM 915 CE MET A 61 10.865 -0.765 8.786 1.00 0.00 C ATOM 0 H MET A 61 13.170 3.605 10.301 1.00 0.00 H new ATOM 0 HA MET A 61 12.947 1.890 12.703 1.00 0.00 H new ATOM 0 HB2 MET A 61 12.822 1.052 9.778 1.00 0.00 H new ATOM 0 HB3 MET A 61 12.860 -0.045 11.144 1.00 0.00 H new ATOM 0 HG2 MET A 61 10.722 1.259 11.934 1.00 0.00 H new ATOM 0 HG3 MET A 61 10.643 1.805 10.271 1.00 0.00 H new ATOM 0 HE1 MET A 61 10.256 -1.494 8.251 1.00 0.00 H new ATOM 0 HE2 MET A 61 10.839 0.187 8.256 1.00 0.00 H new ATOM 0 HE3 MET A 61 11.893 -1.122 8.841 1.00 0.00 H new ATOM 925 N CYS A 62 15.326 2.395 10.492 1.00 0.00 N ATOM 926 CA CYS A 62 16.764 2.302 10.270 1.00 0.00 C ATOM 927 C CYS A 62 17.439 3.649 10.513 1.00 0.00 C ATOM 928 O CYS A 62 18.665 3.757 10.470 1.00 0.00 O ATOM 929 CB CYS A 62 17.051 1.824 8.845 1.00 0.00 C ATOM 930 SG CYS A 62 15.995 0.445 8.297 1.00 0.00 S ATOM 0 H CYS A 62 14.822 2.918 9.776 1.00 0.00 H new ATOM 0 HA CYS A 62 17.171 1.579 10.977 1.00 0.00 H new ATOM 0 HB2 CYS A 62 16.922 2.661 8.159 1.00 0.00 H new ATOM 0 HB3 CYS A 62 18.095 1.517 8.780 1.00 0.00 H new ATOM 0 HG CYS A 62 16.177 0.237 7.027 1.00 0.00 H new ATOM 935 N TYR A 63 16.632 4.672 10.767 1.00 0.00 N ATOM 936 CA TYR A 63 17.151 6.012 11.015 1.00 0.00 C ATOM 937 C TYR A 63 18.099 6.444 9.900 1.00 0.00 C ATOM 938 O TYR A 63 19.128 7.070 10.151 1.00 0.00 O ATOM 939 CB TYR A 63 17.874 6.061 12.362 1.00 0.00 C ATOM 940 CG TYR A 63 16.943 6.208 13.544 1.00 0.00 C ATOM 941 CD1 TYR A 63 15.874 5.338 13.724 1.00 0.00 C ATOM 942 CD2 TYR A 63 17.132 7.215 14.481 1.00 0.00 C ATOM 943 CE1 TYR A 63 15.021 5.469 14.802 1.00 0.00 C ATOM 944 CE2 TYR A 63 16.284 7.353 15.564 1.00 0.00 C ATOM 945 CZ TYR A 63 15.230 6.478 15.719 1.00 0.00 C ATOM 946 OH TYR A 63 14.383 6.610 16.795 1.00 0.00 O ATOM 0 H TYR A 63 15.615 4.600 10.807 1.00 0.00 H new ATOM 0 HA TYR A 63 16.308 6.702 11.038 1.00 0.00 H new ATOM 0 HB2 TYR A 63 18.461 5.150 12.483 1.00 0.00 H new ATOM 0 HB3 TYR A 63 18.576 6.894 12.358 1.00 0.00 H new ATOM 0 HD1 TYR A 63 15.708 4.546 13.009 1.00 0.00 H new ATOM 0 HD2 TYR A 63 17.956 7.903 14.362 1.00 0.00 H new ATOM 0 HE1 TYR A 63 14.195 4.785 14.926 1.00 0.00 H new ATOM 0 HE2 TYR A 63 16.446 8.141 16.284 1.00 0.00 H new ATOM 0 HH TYR A 63 14.669 7.369 17.345 1.00 0.00 H new ATOM 956 N THR A 64 17.743 6.103 8.665 1.00 0.00 N ATOM 957 CA THR A 64 18.560 6.454 7.510 1.00 0.00 C ATOM 958 C THR A 64 17.947 7.614 6.734 1.00 0.00 C ATOM 959 O THR A 64 16.914 7.461 6.082 1.00 0.00 O ATOM 960 CB THR A 64 18.737 5.253 6.562 1.00 0.00 C ATOM 961 OG1 THR A 64 19.488 4.222 7.212 1.00 0.00 O ATOM 962 CG2 THR A 64 19.446 5.674 5.283 1.00 0.00 C ATOM 0 H THR A 64 16.894 5.584 8.439 1.00 0.00 H new ATOM 0 HA THR A 64 19.536 6.753 7.892 1.00 0.00 H new ATOM 0 HB THR A 64 17.748 4.873 6.303 1.00 0.00 H new ATOM 0 HG1 THR A 64 19.595 3.462 6.603 1.00 0.00 H new ATOM 0 HG21 THR A 64 19.560 4.810 4.629 1.00 0.00 H new ATOM 0 HG22 THR A 64 18.857 6.438 4.775 1.00 0.00 H new ATOM 0 HG23 THR A 64 20.429 6.076 5.527 1.00 0.00 H new ATOM 970 N VAL A 65 18.589 8.775 6.808 1.00 0.00 N ATOM 971 CA VAL A 65 18.108 9.961 6.111 1.00 0.00 C ATOM 972 C VAL A 65 17.485 9.595 4.768 1.00 0.00 C ATOM 973 O VAL A 65 18.012 8.756 4.037 1.00 0.00 O ATOM 974 CB VAL A 65 19.243 10.975 5.877 1.00 0.00 C ATOM 975 CG1 VAL A 65 18.723 12.200 5.140 1.00 0.00 C ATOM 976 CG2 VAL A 65 19.884 11.371 7.199 1.00 0.00 C ATOM 0 H VAL A 65 19.445 8.919 7.344 1.00 0.00 H new ATOM 0 HA VAL A 65 17.350 10.416 6.749 1.00 0.00 H new ATOM 0 HB VAL A 65 20.005 10.504 5.256 1.00 0.00 H new ATOM 0 HG11 VAL A 65 19.540 12.905 4.984 1.00 0.00 H new ATOM 0 HG12 VAL A 65 18.315 11.898 4.175 1.00 0.00 H new ATOM 0 HG13 VAL A 65 17.941 12.676 5.732 1.00 0.00 H new ATOM 0 HG21 VAL A 65 20.684 12.088 7.015 1.00 0.00 H new ATOM 0 HG22 VAL A 65 19.133 11.824 7.846 1.00 0.00 H new ATOM 0 HG23 VAL A 65 20.295 10.485 7.684 1.00 0.00 H new ATOM 986 N ILE A 66 16.361 10.229 4.451 1.00 0.00 N ATOM 987 CA ILE A 66 15.668 9.971 3.195 1.00 0.00 C ATOM 988 C ILE A 66 16.360 10.669 2.030 1.00 0.00 C ATOM 989 O ILE A 66 16.085 11.833 1.736 1.00 0.00 O ATOM 990 CB ILE A 66 14.200 10.434 3.257 1.00 0.00 C ATOM 991 CG1 ILE A 66 13.558 9.991 4.574 1.00 0.00 C ATOM 992 CG2 ILE A 66 13.421 9.886 2.071 1.00 0.00 C ATOM 993 CD1 ILE A 66 13.156 8.532 4.589 1.00 0.00 C ATOM 0 H ILE A 66 15.911 10.925 5.046 1.00 0.00 H new ATOM 0 HA ILE A 66 15.695 8.893 3.036 1.00 0.00 H new ATOM 0 HB ILE A 66 14.176 11.523 3.211 1.00 0.00 H new ATOM 0 HG12 ILE A 66 14.257 10.175 5.390 1.00 0.00 H new ATOM 0 HG13 ILE A 66 12.677 10.604 4.764 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.386 10.222 2.129 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.868 10.246 1.144 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.450 8.797 2.088 1.00 0.00 H new ATOM 0 HD11 ILE A 66 12.708 8.288 5.552 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.433 8.346 3.795 1.00 0.00 H new ATOM 0 HD13 ILE A 66 14.037 7.910 4.431 1.00 0.00 H new ATOM 1005 N THR A 67 17.262 9.951 1.368 1.00 0.00 N ATOM 1006 CA THR A 67 17.994 10.501 0.234 1.00 0.00 C ATOM 1007 C THR A 67 17.228 10.295 -1.068 1.00 0.00 C ATOM 1008 O THR A 67 17.706 10.653 -2.144 1.00 0.00 O ATOM 1009 CB THR A 67 19.389 9.860 0.102 1.00 0.00 C ATOM 1010 OG1 THR A 67 20.163 10.568 -0.873 1.00 0.00 O ATOM 1011 CG2 THR A 67 19.276 8.397 -0.298 1.00 0.00 C ATOM 0 H THR A 67 17.503 8.987 1.598 1.00 0.00 H new ATOM 0 HA THR A 67 18.108 11.569 0.420 1.00 0.00 H new ATOM 0 HB THR A 67 19.885 9.918 1.071 1.00 0.00 H new ATOM 0 HG1 THR A 67 19.566 10.951 -1.549 1.00 0.00 H new ATOM 0 HG21 THR A 67 20.273 7.966 -0.385 1.00 0.00 H new ATOM 0 HG22 THR A 67 18.711 7.855 0.460 1.00 0.00 H new ATOM 0 HG23 THR A 67 18.763 8.320 -1.256 1.00 0.00 H new ATOM 1019 N PHE A 68 16.036 9.717 -0.962 1.00 0.00 N ATOM 1020 CA PHE A 68 15.203 9.464 -2.132 1.00 0.00 C ATOM 1021 C PHE A 68 13.776 9.113 -1.718 1.00 0.00 C ATOM 1022 O PHE A 68 13.519 8.770 -0.564 1.00 0.00 O ATOM 1023 CB PHE A 68 15.796 8.330 -2.971 1.00 0.00 C ATOM 1024 CG PHE A 68 15.197 8.224 -4.344 1.00 0.00 C ATOM 1025 CD1 PHE A 68 15.533 9.134 -5.333 1.00 0.00 C ATOM 1026 CD2 PHE A 68 14.298 7.214 -4.646 1.00 0.00 C ATOM 1027 CE1 PHE A 68 14.983 9.039 -6.597 1.00 0.00 C ATOM 1028 CE2 PHE A 68 13.745 7.114 -5.909 1.00 0.00 C ATOM 1029 CZ PHE A 68 14.089 8.027 -6.886 1.00 0.00 C ATOM 0 H PHE A 68 15.625 9.415 -0.078 1.00 0.00 H new ATOM 0 HA PHE A 68 15.176 10.374 -2.731 1.00 0.00 H new ATOM 0 HB2 PHE A 68 16.872 8.481 -3.063 1.00 0.00 H new ATOM 0 HB3 PHE A 68 15.651 7.386 -2.446 1.00 0.00 H new ATOM 0 HD1 PHE A 68 16.233 9.927 -5.114 1.00 0.00 H new ATOM 0 HD2 PHE A 68 14.026 6.497 -3.886 1.00 0.00 H new ATOM 0 HE1 PHE A 68 15.252 9.756 -7.359 1.00 0.00 H new ATOM 0 HE2 PHE A 68 13.045 6.323 -6.131 1.00 0.00 H new ATOM 0 HZ PHE A 68 13.660 7.950 -7.874 1.00 0.00 H new ATOM 1039 N LYS A 69 12.852 9.203 -2.669 1.00 0.00 N ATOM 1040 CA LYS A 69 11.451 8.895 -2.406 1.00 0.00 C ATOM 1041 C LYS A 69 10.867 8.030 -3.517 1.00 0.00 C ATOM 1042 O LYS A 69 10.166 8.526 -4.399 1.00 0.00 O ATOM 1043 CB LYS A 69 10.641 10.186 -2.271 1.00 0.00 C ATOM 1044 CG LYS A 69 10.532 10.689 -0.842 1.00 0.00 C ATOM 1045 CD LYS A 69 11.680 11.620 -0.489 1.00 0.00 C ATOM 1046 CE LYS A 69 11.424 12.348 0.822 1.00 0.00 C ATOM 1047 NZ LYS A 69 10.271 13.285 0.720 1.00 0.00 N ATOM 0 H LYS A 69 13.048 9.487 -3.629 1.00 0.00 H new ATOM 0 HA LYS A 69 11.396 8.339 -1.470 1.00 0.00 H new ATOM 0 HB2 LYS A 69 11.101 10.960 -2.886 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.639 10.019 -2.666 1.00 0.00 H new ATOM 0 HG2 LYS A 69 9.585 11.212 -0.711 1.00 0.00 H new ATOM 0 HG3 LYS A 69 10.526 9.842 -0.157 1.00 0.00 H new ATOM 0 HD2 LYS A 69 12.604 11.047 -0.414 1.00 0.00 H new ATOM 0 HD3 LYS A 69 11.819 12.347 -1.289 1.00 0.00 H new ATOM 0 HE2 LYS A 69 11.232 11.620 1.610 1.00 0.00 H new ATOM 0 HE3 LYS A 69 12.318 12.902 1.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 10.424 14.094 1.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 10.186 13.625 -0.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 9.397 12.791 0.992 1.00 0.00 H new ATOM 1061 N GLN A 70 11.159 6.734 -3.468 1.00 0.00 N ATOM 1062 CA GLN A 70 10.661 5.800 -4.471 1.00 0.00 C ATOM 1063 C GLN A 70 9.189 5.478 -4.232 1.00 0.00 C ATOM 1064 O GLN A 70 8.786 5.161 -3.113 1.00 0.00 O ATOM 1065 CB GLN A 70 11.486 4.513 -4.454 1.00 0.00 C ATOM 1066 CG GLN A 70 11.606 3.849 -5.817 1.00 0.00 C ATOM 1067 CD GLN A 70 10.282 3.312 -6.323 1.00 0.00 C ATOM 1068 OE1 GLN A 70 9.733 2.359 -5.770 1.00 0.00 O ATOM 1069 NE2 GLN A 70 9.761 3.923 -7.381 1.00 0.00 N ATOM 0 H GLN A 70 11.738 6.307 -2.745 1.00 0.00 H new ATOM 0 HA GLN A 70 10.757 6.271 -5.449 1.00 0.00 H new ATOM 0 HB2 GLN A 70 12.485 4.736 -4.079 1.00 0.00 H new ATOM 0 HB3 GLN A 70 11.033 3.810 -3.755 1.00 0.00 H new ATOM 0 HG2 GLN A 70 12.000 4.569 -6.534 1.00 0.00 H new ATOM 0 HG3 GLN A 70 12.326 3.033 -5.757 1.00 0.00 H new ATOM 0 HE21 GLN A 70 10.250 4.709 -7.808 1.00 0.00 H new ATOM 0 HE22 GLN A 70 8.871 3.606 -7.766 1.00 0.00 H new ATOM 1078 N LYS A 71 8.391 5.562 -5.291 1.00 0.00 N ATOM 1079 CA LYS A 71 6.964 5.279 -5.198 1.00 0.00 C ATOM 1080 C LYS A 71 6.668 3.836 -5.593 1.00 0.00 C ATOM 1081 O LYS A 71 7.144 3.355 -6.622 1.00 0.00 O ATOM 1082 CB LYS A 71 6.174 6.236 -6.093 1.00 0.00 C ATOM 1083 CG LYS A 71 4.672 6.176 -5.872 1.00 0.00 C ATOM 1084 CD LYS A 71 3.908 6.625 -7.106 1.00 0.00 C ATOM 1085 CE LYS A 71 3.658 8.126 -7.090 1.00 0.00 C ATOM 1086 NZ LYS A 71 4.861 8.893 -7.516 1.00 0.00 N ATOM 0 H LYS A 71 8.709 5.824 -6.224 1.00 0.00 H new ATOM 0 HA LYS A 71 6.658 5.423 -4.162 1.00 0.00 H new ATOM 0 HB2 LYS A 71 6.519 7.255 -5.915 1.00 0.00 H new ATOM 0 HB3 LYS A 71 6.389 6.005 -7.136 1.00 0.00 H new ATOM 0 HG2 LYS A 71 4.382 5.158 -5.614 1.00 0.00 H new ATOM 0 HG3 LYS A 71 4.402 6.808 -5.026 1.00 0.00 H new ATOM 0 HD2 LYS A 71 4.470 6.358 -8.001 1.00 0.00 H new ATOM 0 HD3 LYS A 71 2.956 6.097 -7.158 1.00 0.00 H new ATOM 0 HE2 LYS A 71 2.824 8.362 -7.751 1.00 0.00 H new ATOM 0 HE3 LYS A 71 3.367 8.435 -6.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 4.574 9.841 -7.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 5.518 8.981 -6.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 5.332 8.394 -8.297 1.00 0.00 H new ATOM 1100 N ILE A 72 5.881 3.151 -4.771 1.00 0.00 N ATOM 1101 CA ILE A 72 5.521 1.764 -5.037 1.00 0.00 C ATOM 1102 C ILE A 72 4.080 1.654 -5.526 1.00 0.00 C ATOM 1103 O ILE A 72 3.291 2.587 -5.379 1.00 0.00 O ATOM 1104 CB ILE A 72 5.694 0.887 -3.783 1.00 0.00 C ATOM 1105 CG1 ILE A 72 4.894 1.466 -2.614 1.00 0.00 C ATOM 1106 CG2 ILE A 72 7.166 0.770 -3.418 1.00 0.00 C ATOM 1107 CD1 ILE A 72 4.899 0.586 -1.384 1.00 0.00 C ATOM 0 H ILE A 72 5.480 3.534 -3.915 1.00 0.00 H new ATOM 0 HA ILE A 72 6.195 1.407 -5.816 1.00 0.00 H new ATOM 0 HB ILE A 72 5.313 -0.111 -4.000 1.00 0.00 H new ATOM 0 HG12 ILE A 72 5.302 2.443 -2.354 1.00 0.00 H new ATOM 0 HG13 ILE A 72 3.864 1.625 -2.933 1.00 0.00 H new ATOM 0 HG21 ILE A 72 7.272 0.147 -2.530 1.00 0.00 H new ATOM 0 HG22 ILE A 72 7.711 0.317 -4.246 1.00 0.00 H new ATOM 0 HG23 ILE A 72 7.571 1.762 -3.216 1.00 0.00 H new ATOM 0 HD11 ILE A 72 4.313 1.059 -0.596 1.00 0.00 H new ATOM 0 HD12 ILE A 72 4.464 -0.383 -1.628 1.00 0.00 H new ATOM 0 HD13 ILE A 72 5.924 0.447 -1.040 1.00 0.00 H new