USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 373 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 41 CYS SG : rot 151:sc= -1.96! USER MOD Set 1.2: A 44 CYS SG : rot 90:sc= -1.97! USER MOD Set 1.3: A 64 HIS : no HE2:sc= 1.12 K(o=-9.5,f=-36!) USER MOD Set 1.4: A 67 CYS SG : rot -121:sc= -6.71! USER MOD Set 2.1: A 56 CYS SG : rot -98:sc= -6.49! USER MOD Set 2.2: A 59 CYS SG : rot 155:sc= -10.8! USER MOD Set 2.3: A 82 CYS SG : rot -62:sc= -6.36! USER MOD Set 2.4: A 85 CYS SG : rot 108:sc= -8.12! USER MOD Set 3.1: A 42 HIS : no HD1:sc= 0.695 K(o=1.5,f=-0.14) USER MOD Set 3.2: A 63 TYR OH : rot 51:sc= 0.812 USER MOD Single : A 38 LYS NZ :NH3+ 171:sc= 0.00584 (180deg=-0.0425) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.102 X(o=-0.1,f=-0.1) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -138:sc= -0.579 (180deg=-2.02) USER MOD Single : A 62 SER OG : rot 120:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc=-0.00014 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD Single : A 77 LYS NZ :NH3+ 168:sc= -0.0236 (180deg=-0.231) USER MOD ----------------------------------------------------------------- ATOM 510 N LYS A 38 -9.362 10.497 4.573 1.00 62.12 N ATOM 511 CA LYS A 38 -10.277 9.533 3.958 1.00 24.55 C ATOM 512 C LYS A 38 -9.438 8.470 3.259 1.00 44.43 C ATOM 513 O LYS A 38 -8.618 8.805 2.394 1.00 11.42 O ATOM 514 CB LYS A 38 -11.234 10.242 2.957 1.00 73.43 C ATOM 515 CG LYS A 38 -12.063 11.430 3.536 1.00 4.34 C ATOM 516 CD LYS A 38 -13.369 11.032 4.273 1.00 34.51 C ATOM 517 CE LYS A 38 -13.166 10.224 5.570 1.00 52.32 C ATOM 518 NZ LYS A 38 -12.245 10.899 6.528 1.00 71.15 N ATOM 0 HA LYS A 38 -10.903 9.068 4.720 1.00 24.55 H new ATOM 0 HB2 LYS A 38 -10.644 10.610 2.118 1.00 73.43 H new ATOM 0 HB3 LYS A 38 -11.926 9.501 2.558 1.00 73.43 H new ATOM 0 HG2 LYS A 38 -11.432 11.989 4.227 1.00 4.34 H new ATOM 0 HG3 LYS A 38 -12.318 12.105 2.719 1.00 4.34 H new ATOM 0 HD2 LYS A 38 -13.925 11.939 4.511 1.00 34.51 H new ATOM 0 HD3 LYS A 38 -13.989 10.448 3.592 1.00 34.51 H new ATOM 0 HE2 LYS A 38 -14.132 10.066 6.050 1.00 52.32 H new ATOM 0 HE3 LYS A 38 -12.769 9.240 5.322 1.00 52.32 H new ATOM 0 HZ1 LYS A 38 -12.261 10.396 7.438 1.00 71.15 H new ATOM 0 HZ2 LYS A 38 -11.278 10.891 6.145 1.00 71.15 H new ATOM 0 HZ3 LYS A 38 -12.552 11.882 6.671 1.00 71.15 H new ATOM 532 N TYR A 39 -9.619 7.208 3.667 1.00 1.33 N ATOM 533 CA TYR A 39 -8.798 6.091 3.199 1.00 2.11 C ATOM 534 C TYR A 39 -9.131 5.762 1.734 1.00 10.13 C ATOM 535 O TYR A 39 -10.014 4.954 1.432 1.00 52.10 O ATOM 536 CB TYR A 39 -8.972 4.877 4.147 1.00 30.24 C ATOM 537 CG TYR A 39 -8.566 5.189 5.604 1.00 40.34 C ATOM 538 CD1 TYR A 39 -7.307 5.733 5.895 1.00 1.03 C ATOM 539 CD2 TYR A 39 -9.433 4.960 6.673 1.00 32.11 C ATOM 540 CE1 TYR A 39 -6.934 6.030 7.189 1.00 52.22 C ATOM 541 CE2 TYR A 39 -9.061 5.258 7.971 1.00 13.13 C ATOM 542 CZ TYR A 39 -7.809 5.790 8.224 1.00 62.54 C ATOM 543 OH TYR A 39 -7.432 6.078 9.514 1.00 71.01 O ATOM 0 H TYR A 39 -10.342 6.935 4.333 1.00 1.33 H new ATOM 0 HA TYR A 39 -7.744 6.368 3.224 1.00 2.11 H new ATOM 0 HB2 TYR A 39 -10.012 4.553 4.127 1.00 30.24 H new ATOM 0 HB3 TYR A 39 -8.372 4.045 3.778 1.00 30.24 H new ATOM 0 HD1 TYR A 39 -6.614 5.924 5.088 1.00 1.03 H new ATOM 0 HD2 TYR A 39 -10.411 4.543 6.483 1.00 32.11 H new ATOM 0 HE1 TYR A 39 -5.959 6.449 7.389 1.00 52.22 H new ATOM 0 HE2 TYR A 39 -9.746 5.076 8.786 1.00 13.13 H new ATOM 0 HH TYR A 39 -8.163 5.852 10.127 1.00 71.01 H new ATOM 553 N ILE A 40 -8.448 6.497 0.843 1.00 43.41 N ATOM 554 CA ILE A 40 -8.564 6.399 -0.609 1.00 35.33 C ATOM 555 C ILE A 40 -7.259 5.826 -1.165 1.00 64.42 C ATOM 556 O ILE A 40 -6.184 6.400 -0.934 1.00 1.15 O ATOM 557 CB ILE A 40 -8.829 7.826 -1.232 1.00 3.15 C ATOM 558 CG1 ILE A 40 -10.214 8.394 -0.786 1.00 11.21 C ATOM 559 CG2 ILE A 40 -8.695 7.827 -2.772 1.00 63.42 C ATOM 560 CD1 ILE A 40 -10.541 9.785 -1.330 1.00 60.51 C ATOM 0 H ILE A 40 -7.773 7.204 1.133 1.00 43.41 H new ATOM 0 HA ILE A 40 -9.399 5.748 -0.868 1.00 35.33 H new ATOM 0 HB ILE A 40 -8.054 8.487 -0.844 1.00 3.15 H new ATOM 0 HG12 ILE A 40 -10.994 7.702 -1.104 1.00 11.21 H new ATOM 0 HG13 ILE A 40 -10.243 8.429 0.303 1.00 11.21 H new ATOM 0 HG21 ILE A 40 -8.886 8.830 -3.153 1.00 63.42 H new ATOM 0 HG22 ILE A 40 -7.687 7.519 -3.050 1.00 63.42 H new ATOM 0 HG23 ILE A 40 -9.417 7.132 -3.201 1.00 63.42 H new ATOM 0 HD11 ILE A 40 -11.521 10.096 -0.968 1.00 60.51 H new ATOM 0 HD12 ILE A 40 -9.786 10.495 -0.991 1.00 60.51 H new ATOM 0 HD13 ILE A 40 -10.549 9.757 -2.420 1.00 60.51 H new ATOM 572 N CYS A 41 -7.353 4.703 -1.894 1.00 35.03 N ATOM 573 CA CYS A 41 -6.199 4.114 -2.572 1.00 2.05 C ATOM 574 C CYS A 41 -5.730 5.085 -3.667 1.00 45.42 C ATOM 575 O CYS A 41 -6.428 5.310 -4.658 1.00 1.03 O ATOM 576 CB CYS A 41 -6.559 2.734 -3.152 1.00 22.13 C ATOM 577 SG CYS A 41 -5.197 1.863 -4.001 1.00 40.14 S ATOM 0 H CYS A 41 -8.223 4.186 -2.026 1.00 35.03 H new ATOM 0 HA CYS A 41 -5.386 3.957 -1.863 1.00 2.05 H new ATOM 0 HB2 CYS A 41 -6.923 2.102 -2.342 1.00 22.13 H new ATOM 0 HB3 CYS A 41 -7.383 2.858 -3.855 1.00 22.13 H new ATOM 0 HG CYS A 41 -5.373 0.579 -3.900 1.00 40.14 H new ATOM 582 N HIS A 42 -4.549 5.664 -3.427 1.00 21.10 N ATOM 583 CA HIS A 42 -3.959 6.769 -4.213 1.00 3.34 C ATOM 584 C HIS A 42 -3.617 6.354 -5.669 1.00 4.14 C ATOM 585 O HIS A 42 -3.328 7.203 -6.515 1.00 4.43 O ATOM 586 CB HIS A 42 -2.717 7.278 -3.432 1.00 72.14 C ATOM 587 CG HIS A 42 -2.043 8.497 -3.999 1.00 14.31 C ATOM 588 ND1 HIS A 42 -0.786 8.461 -4.561 1.00 44.05 N ATOM 589 CD2 HIS A 42 -2.443 9.791 -4.061 1.00 73.21 C ATOM 590 CE1 HIS A 42 -0.441 9.671 -4.939 1.00 71.30 C ATOM 591 NE2 HIS A 42 -1.428 10.494 -4.647 1.00 61.11 N ATOM 0 H HIS A 42 -3.951 5.371 -2.654 1.00 21.10 H new ATOM 0 HA HIS A 42 -4.686 7.573 -4.326 1.00 3.34 H new ATOM 0 HB2 HIS A 42 -3.019 7.496 -2.408 1.00 72.14 H new ATOM 0 HB3 HIS A 42 -1.986 6.471 -3.383 1.00 72.14 H new ATOM 0 HD2 HIS A 42 -3.384 10.190 -3.713 1.00 73.21 H new ATOM 0 HE1 HIS A 42 0.492 9.945 -5.409 1.00 71.30 H new ATOM 0 HE2 HIS A 42 -1.434 11.498 -4.830 1.00 61.11 H new ATOM 600 N ILE A 43 -3.698 5.040 -5.953 1.00 74.12 N ATOM 601 CA ILE A 43 -3.471 4.468 -7.298 1.00 54.42 C ATOM 602 C ILE A 43 -4.830 4.125 -7.969 1.00 4.01 C ATOM 603 O ILE A 43 -4.954 4.169 -9.206 1.00 11.30 O ATOM 604 CB ILE A 43 -2.525 3.208 -7.200 1.00 0.10 C ATOM 605 CG1 ILE A 43 -1.111 3.653 -6.699 1.00 42.53 C ATOM 606 CG2 ILE A 43 -2.415 2.447 -8.551 1.00 24.14 C ATOM 607 CD1 ILE A 43 -0.111 2.529 -6.476 1.00 44.21 C ATOM 0 H ILE A 43 -3.925 4.337 -5.250 1.00 74.12 H new ATOM 0 HA ILE A 43 -2.971 5.205 -7.927 1.00 54.42 H new ATOM 0 HB ILE A 43 -2.965 2.513 -6.484 1.00 0.10 H new ATOM 0 HG12 ILE A 43 -0.691 4.351 -7.424 1.00 42.53 H new ATOM 0 HG13 ILE A 43 -1.232 4.199 -5.763 1.00 42.53 H new ATOM 0 HG21 ILE A 43 -1.754 1.589 -8.432 1.00 24.14 H new ATOM 0 HG22 ILE A 43 -3.403 2.104 -8.857 1.00 24.14 H new ATOM 0 HG23 ILE A 43 -2.011 3.114 -9.312 1.00 24.14 H new ATOM 0 HD11 ILE A 43 0.835 2.947 -6.130 1.00 44.21 H new ATOM 0 HD12 ILE A 43 -0.499 1.840 -5.726 1.00 44.21 H new ATOM 0 HD13 ILE A 43 0.050 1.994 -7.412 1.00 44.21 H new ATOM 619 N CYS A 44 -5.858 3.826 -7.147 1.00 64.44 N ATOM 620 CA CYS A 44 -7.209 3.466 -7.634 1.00 15.23 C ATOM 621 C CYS A 44 -8.106 4.710 -7.812 1.00 41.32 C ATOM 622 O CYS A 44 -9.136 4.628 -8.495 1.00 11.32 O ATOM 623 CB CYS A 44 -7.877 2.495 -6.644 1.00 75.33 C ATOM 624 SG CYS A 44 -6.935 0.973 -6.374 1.00 1.13 S ATOM 0 H CYS A 44 -5.777 3.827 -6.130 1.00 64.44 H new ATOM 0 HA CYS A 44 -7.093 2.991 -8.608 1.00 15.23 H new ATOM 0 HB2 CYS A 44 -8.015 3.001 -5.689 1.00 75.33 H new ATOM 0 HB3 CYS A 44 -8.869 2.237 -7.014 1.00 75.33 H new ATOM 0 HG CYS A 44 -6.112 1.142 -5.382 1.00 1.13 H new ATOM 629 N ASN A 45 -7.729 5.825 -7.127 1.00 64.31 N ATOM 630 CA ASN A 45 -8.509 7.105 -7.053 1.00 45.21 C ATOM 631 C ASN A 45 -9.748 6.978 -6.118 1.00 33.32 C ATOM 632 O ASN A 45 -10.382 7.981 -5.771 1.00 42.44 O ATOM 633 CB ASN A 45 -8.877 7.663 -8.467 1.00 53.34 C ATOM 634 CG ASN A 45 -9.644 8.999 -8.451 1.00 74.32 C ATOM 635 OD1 ASN A 45 -9.049 10.072 -8.356 1.00 30.11 O ATOM 636 ND2 ASN A 45 -10.964 8.946 -8.549 1.00 13.14 N ATOM 0 H ASN A 45 -6.858 5.866 -6.598 1.00 64.31 H new ATOM 0 HA ASN A 45 -7.852 7.847 -6.599 1.00 45.21 H new ATOM 0 HB2 ASN A 45 -7.960 7.793 -9.042 1.00 53.34 H new ATOM 0 HB3 ASN A 45 -9.479 6.920 -8.991 1.00 53.34 H new ATOM 0 HD21 ASN A 45 -11.511 9.807 -8.547 1.00 13.14 H new ATOM 0 HD22 ASN A 45 -11.434 8.044 -8.627 1.00 13.14 H new ATOM 643 N ARG A 46 -10.055 5.747 -5.665 1.00 64.23 N ATOM 644 CA ARG A 46 -11.098 5.475 -4.659 1.00 4.42 C ATOM 645 C ARG A 46 -10.594 4.437 -3.637 1.00 64.52 C ATOM 646 O ARG A 46 -9.648 3.684 -3.907 1.00 53.22 O ATOM 647 CB ARG A 46 -12.463 5.053 -5.324 1.00 43.22 C ATOM 648 CG ARG A 46 -12.420 4.028 -6.500 1.00 54.11 C ATOM 649 CD ARG A 46 -11.857 2.630 -6.128 1.00 51.05 C ATOM 650 NE ARG A 46 -12.177 1.590 -7.118 1.00 45.53 N ATOM 651 CZ ARG A 46 -11.587 1.437 -8.315 1.00 3.23 C ATOM 652 NH1 ARG A 46 -10.637 2.268 -8.739 1.00 72.15 N ATOM 653 NH2 ARG A 46 -11.954 0.441 -9.084 1.00 74.52 N ATOM 0 H ARG A 46 -9.580 4.905 -5.991 1.00 64.23 H new ATOM 0 HA ARG A 46 -11.304 6.400 -4.120 1.00 4.42 H new ATOM 0 HB2 ARG A 46 -13.101 4.638 -4.543 1.00 43.22 H new ATOM 0 HB3 ARG A 46 -12.951 5.957 -5.687 1.00 43.22 H new ATOM 0 HG2 ARG A 46 -13.429 3.904 -6.892 1.00 54.11 H new ATOM 0 HG3 ARG A 46 -11.814 4.445 -7.304 1.00 54.11 H new ATOM 0 HD2 ARG A 46 -10.774 2.699 -6.021 1.00 51.05 H new ATOM 0 HD3 ARG A 46 -12.255 2.333 -5.158 1.00 51.05 H new ATOM 0 HE ARG A 46 -12.912 0.926 -6.874 1.00 45.53 H new ATOM 0 HH11 ARG A 46 -10.339 3.046 -8.150 1.00 72.15 H new ATOM 0 HH12 ARG A 46 -10.207 2.127 -9.653 1.00 72.15 H new ATOM 0 HH21 ARG A 46 -12.679 -0.205 -8.771 1.00 74.52 H new ATOM 0 HH22 ARG A 46 -11.515 0.312 -9.996 1.00 74.52 H new ATOM 667 N GLY A 47 -11.231 4.416 -2.460 1.00 61.21 N ATOM 668 CA GLY A 47 -10.929 3.445 -1.409 1.00 12.23 C ATOM 669 C GLY A 47 -12.048 2.439 -1.228 1.00 74.51 C ATOM 670 O GLY A 47 -12.494 2.192 -0.103 1.00 41.04 O ATOM 0 H GLY A 47 -11.970 5.074 -2.212 1.00 61.21 H new ATOM 0 HA2 GLY A 47 -10.006 2.920 -1.654 1.00 12.23 H new ATOM 0 HA3 GLY A 47 -10.757 3.970 -0.469 1.00 12.23 H new ATOM 674 N ASP A 48 -12.474 1.842 -2.359 1.00 43.41 N ATOM 675 CA ASP A 48 -13.615 0.889 -2.428 1.00 25.53 C ATOM 676 C ASP A 48 -13.397 -0.347 -1.525 1.00 12.23 C ATOM 677 O ASP A 48 -14.351 -0.879 -0.956 1.00 10.40 O ATOM 678 CB ASP A 48 -13.841 0.468 -3.909 1.00 30.42 C ATOM 679 CG ASP A 48 -15.046 -0.460 -4.136 1.00 22.23 C ATOM 680 OD1 ASP A 48 -16.182 0.044 -4.200 1.00 33.14 O ATOM 681 OD2 ASP A 48 -14.863 -1.693 -4.254 1.00 22.12 O ATOM 0 H ASP A 48 -12.034 2.006 -3.265 1.00 43.41 H new ATOM 0 HA ASP A 48 -14.506 1.391 -2.052 1.00 25.53 H new ATOM 0 HB2 ASP A 48 -13.973 1.366 -4.512 1.00 30.42 H new ATOM 0 HB3 ASP A 48 -12.942 -0.030 -4.272 1.00 30.42 H new ATOM 686 N VAL A 49 -12.129 -0.800 -1.411 1.00 5.45 N ATOM 687 CA VAL A 49 -11.736 -1.872 -0.473 1.00 15.02 C ATOM 688 C VAL A 49 -10.750 -1.314 0.572 1.00 12.42 C ATOM 689 O VAL A 49 -9.542 -1.242 0.328 1.00 71.20 O ATOM 690 CB VAL A 49 -11.099 -3.106 -1.217 1.00 51.43 C ATOM 691 CG1 VAL A 49 -10.739 -4.243 -0.228 1.00 25.14 C ATOM 692 CG2 VAL A 49 -12.033 -3.625 -2.330 1.00 13.43 C ATOM 0 H VAL A 49 -11.354 -0.434 -1.964 1.00 5.45 H new ATOM 0 HA VAL A 49 -12.639 -2.225 0.025 1.00 15.02 H new ATOM 0 HB VAL A 49 -10.173 -2.764 -1.680 1.00 51.43 H new ATOM 0 HG11 VAL A 49 -10.302 -5.078 -0.776 1.00 25.14 H new ATOM 0 HG12 VAL A 49 -10.021 -3.874 0.504 1.00 25.14 H new ATOM 0 HG13 VAL A 49 -11.641 -4.578 0.285 1.00 25.14 H new ATOM 0 HG21 VAL A 49 -11.569 -4.477 -2.827 1.00 13.43 H new ATOM 0 HG22 VAL A 49 -12.983 -3.933 -1.893 1.00 13.43 H new ATOM 0 HG23 VAL A 49 -12.208 -2.832 -3.057 1.00 13.43 H new ATOM 702 N GLU A 50 -11.280 -0.897 1.727 1.00 74.42 N ATOM 703 CA GLU A 50 -10.452 -0.475 2.879 1.00 53.24 C ATOM 704 C GLU A 50 -9.749 -1.692 3.528 1.00 43.33 C ATOM 705 O GLU A 50 -8.716 -1.546 4.181 1.00 74.24 O ATOM 706 CB GLU A 50 -11.320 0.259 3.938 1.00 10.43 C ATOM 707 CG GLU A 50 -12.450 -0.604 4.544 1.00 62.10 C ATOM 708 CD GLU A 50 -13.210 0.095 5.677 1.00 63.33 C ATOM 709 OE1 GLU A 50 -14.088 0.932 5.386 1.00 74.14 O ATOM 710 OE2 GLU A 50 -12.933 -0.188 6.864 1.00 24.15 O ATOM 0 H GLU A 50 -12.284 -0.840 1.896 1.00 74.42 H new ATOM 0 HA GLU A 50 -9.691 0.212 2.509 1.00 53.24 H new ATOM 0 HB2 GLU A 50 -10.673 0.607 4.743 1.00 10.43 H new ATOM 0 HB3 GLU A 50 -11.761 1.144 3.479 1.00 10.43 H new ATOM 0 HG2 GLU A 50 -13.154 -0.873 3.756 1.00 62.10 H new ATOM 0 HG3 GLU A 50 -12.024 -1.534 4.922 1.00 62.10 H new ATOM 717 N GLU A 51 -10.344 -2.889 3.337 1.00 54.10 N ATOM 718 CA GLU A 51 -9.895 -4.154 3.959 1.00 0.21 C ATOM 719 C GLU A 51 -8.482 -4.583 3.504 1.00 64.01 C ATOM 720 O GLU A 51 -7.691 -5.085 4.307 1.00 24.42 O ATOM 721 CB GLU A 51 -10.916 -5.269 3.607 1.00 12.44 C ATOM 722 CG GLU A 51 -12.388 -4.880 3.871 1.00 31.20 C ATOM 723 CD GLU A 51 -13.384 -5.967 3.449 1.00 74.04 C ATOM 724 OE1 GLU A 51 -13.478 -6.255 2.238 1.00 70.33 O ATOM 725 OE2 GLU A 51 -14.084 -6.533 4.321 1.00 24.24 O ATOM 0 H GLU A 51 -11.161 -3.006 2.738 1.00 54.10 H new ATOM 0 HA GLU A 51 -9.841 -3.993 5.036 1.00 0.21 H new ATOM 0 HB2 GLU A 51 -10.803 -5.531 2.555 1.00 12.44 H new ATOM 0 HB3 GLU A 51 -10.678 -6.162 4.185 1.00 12.44 H new ATOM 0 HG2 GLU A 51 -12.517 -4.670 4.933 1.00 31.20 H new ATOM 0 HG3 GLU A 51 -12.616 -3.959 3.334 1.00 31.20 H new ATOM 732 N SER A 52 -8.173 -4.356 2.222 1.00 1.12 N ATOM 733 CA SER A 52 -6.862 -4.717 1.626 1.00 32.14 C ATOM 734 C SER A 52 -5.952 -3.482 1.522 1.00 54.23 C ATOM 735 O SER A 52 -4.920 -3.508 0.831 1.00 3.40 O ATOM 736 CB SER A 52 -7.097 -5.354 0.238 1.00 73.55 C ATOM 737 OG SER A 52 -8.022 -6.425 0.331 1.00 41.43 O ATOM 0 H SER A 52 -8.816 -3.919 1.562 1.00 1.12 H new ATOM 0 HA SER A 52 -6.358 -5.439 2.268 1.00 32.14 H new ATOM 0 HB2 SER A 52 -7.473 -4.601 -0.455 1.00 73.55 H new ATOM 0 HB3 SER A 52 -6.152 -5.716 -0.167 1.00 73.55 H new ATOM 0 HG SER A 52 -8.160 -6.816 -0.557 1.00 41.43 H new ATOM 743 N MET A 53 -6.336 -2.409 2.237 1.00 50.02 N ATOM 744 CA MET A 53 -5.652 -1.121 2.179 1.00 33.22 C ATOM 745 C MET A 53 -4.633 -0.993 3.322 1.00 1.40 C ATOM 746 O MET A 53 -4.976 -1.115 4.505 1.00 3.03 O ATOM 747 CB MET A 53 -6.677 0.027 2.232 1.00 51.24 C ATOM 748 CG MET A 53 -6.080 1.435 2.122 1.00 3.34 C ATOM 749 SD MET A 53 -7.352 2.702 2.070 1.00 11.11 S ATOM 750 CE MET A 53 -8.288 2.201 0.632 1.00 73.12 C ATOM 0 H MET A 53 -7.134 -2.420 2.872 1.00 50.02 H new ATOM 0 HA MET A 53 -5.109 -1.059 1.236 1.00 33.22 H new ATOM 0 HB2 MET A 53 -7.396 -0.110 1.424 1.00 51.24 H new ATOM 0 HB3 MET A 53 -7.231 -0.044 3.168 1.00 51.24 H new ATOM 0 HG2 MET A 53 -5.421 1.617 2.971 1.00 3.34 H new ATOM 0 HG3 MET A 53 -5.467 1.500 1.223 1.00 3.34 H new ATOM 0 HE1 MET A 53 -8.546 3.080 0.042 1.00 73.12 H new ATOM 0 HE2 MET A 53 -7.689 1.521 0.027 1.00 73.12 H new ATOM 0 HE3 MET A 53 -9.200 1.696 0.949 1.00 73.12 H new ATOM 760 N LEU A 54 -3.381 -0.768 2.927 1.00 60.03 N ATOM 761 CA LEU A 54 -2.252 -0.497 3.814 1.00 74.43 C ATOM 762 C LEU A 54 -2.146 1.018 4.052 1.00 31.43 C ATOM 763 O LEU A 54 -2.479 1.820 3.166 1.00 23.14 O ATOM 764 CB LEU A 54 -0.951 -1.028 3.152 1.00 30.55 C ATOM 765 CG LEU A 54 -1.028 -2.463 2.549 1.00 54.35 C ATOM 766 CD1 LEU A 54 0.313 -2.865 1.916 1.00 73.15 C ATOM 767 CD2 LEU A 54 -1.487 -3.481 3.604 1.00 3.31 C ATOM 0 H LEU A 54 -3.115 -0.770 1.942 1.00 60.03 H new ATOM 0 HA LEU A 54 -2.398 -0.997 4.772 1.00 74.43 H new ATOM 0 HB2 LEU A 54 -0.662 -0.337 2.360 1.00 30.55 H new ATOM 0 HB3 LEU A 54 -0.155 -1.010 3.896 1.00 30.55 H new ATOM 0 HG LEU A 54 -1.775 -2.459 1.756 1.00 54.35 H new ATOM 0 HD11 LEU A 54 0.233 -3.870 1.502 1.00 73.15 H new ATOM 0 HD12 LEU A 54 0.564 -2.164 1.120 1.00 73.15 H new ATOM 0 HD13 LEU A 54 1.094 -2.846 2.676 1.00 73.15 H new ATOM 0 HD21 LEU A 54 -1.532 -4.474 3.156 1.00 3.31 H new ATOM 0 HD22 LEU A 54 -0.780 -3.489 4.434 1.00 3.31 H new ATOM 0 HD23 LEU A 54 -2.475 -3.204 3.972 1.00 3.31 H new ATOM 779 N LEU A 55 -1.677 1.405 5.243 1.00 33.42 N ATOM 780 CA LEU A 55 -1.477 2.814 5.610 1.00 52.25 C ATOM 781 C LEU A 55 0.012 3.075 5.844 1.00 22.23 C ATOM 782 O LEU A 55 0.671 2.316 6.566 1.00 71.24 O ATOM 783 CB LEU A 55 -2.336 3.193 6.868 1.00 34.04 C ATOM 784 CG LEU A 55 -3.587 4.074 6.571 1.00 53.20 C ATOM 785 CD1 LEU A 55 -3.161 5.445 5.986 1.00 41.24 C ATOM 786 CD2 LEU A 55 -4.584 3.337 5.641 1.00 0.42 C ATOM 0 H LEU A 55 -1.424 0.750 5.983 1.00 33.42 H new ATOM 0 HA LEU A 55 -1.814 3.449 4.791 1.00 52.25 H new ATOM 0 HB2 LEU A 55 -2.664 2.275 7.355 1.00 34.04 H new ATOM 0 HB3 LEU A 55 -1.699 3.720 7.578 1.00 34.04 H new ATOM 0 HG LEU A 55 -4.106 4.261 7.511 1.00 53.20 H new ATOM 0 HD11 LEU A 55 -4.048 6.046 5.785 1.00 41.24 H new ATOM 0 HD12 LEU A 55 -2.525 5.965 6.703 1.00 41.24 H new ATOM 0 HD13 LEU A 55 -2.610 5.289 5.058 1.00 41.24 H new ATOM 0 HD21 LEU A 55 -5.446 3.977 5.452 1.00 0.42 H new ATOM 0 HD22 LEU A 55 -4.094 3.100 4.697 1.00 0.42 H new ATOM 0 HD23 LEU A 55 -4.914 2.415 6.119 1.00 0.42 H new ATOM 798 N CYS A 56 0.537 4.135 5.191 1.00 73.53 N ATOM 799 CA CYS A 56 1.897 4.611 5.406 1.00 11.31 C ATOM 800 C CYS A 56 1.973 5.297 6.778 1.00 30.33 C ATOM 801 O CYS A 56 1.723 6.492 6.907 1.00 22.52 O ATOM 802 CB CYS A 56 2.320 5.549 4.266 1.00 42.41 C ATOM 803 SG CYS A 56 4.069 6.045 4.314 1.00 64.14 S ATOM 0 H CYS A 56 0.018 4.677 4.501 1.00 73.53 H new ATOM 0 HA CYS A 56 2.595 3.773 5.402 1.00 11.31 H new ATOM 0 HB2 CYS A 56 2.120 5.058 3.314 1.00 42.41 H new ATOM 0 HB3 CYS A 56 1.700 6.445 4.299 1.00 42.41 H new ATOM 0 HG CYS A 56 4.172 7.221 4.858 1.00 64.14 H new ATOM 808 N ASP A 57 2.225 4.470 7.794 1.00 33.04 N ATOM 809 CA ASP A 57 2.257 4.853 9.214 1.00 45.14 C ATOM 810 C ASP A 57 3.366 5.902 9.496 1.00 1.40 C ATOM 811 O ASP A 57 4.508 5.552 9.811 1.00 35.22 O ATOM 812 CB ASP A 57 2.434 3.559 10.067 1.00 70.40 C ATOM 813 CG ASP A 57 2.368 3.790 11.589 1.00 65.42 C ATOM 814 OD1 ASP A 57 1.244 3.881 12.137 1.00 43.45 O ATOM 815 OD2 ASP A 57 3.429 3.897 12.241 1.00 41.42 O ATOM 0 H ASP A 57 2.420 3.479 7.650 1.00 33.04 H new ATOM 0 HA ASP A 57 1.319 5.335 9.490 1.00 45.14 H new ATOM 0 HB2 ASP A 57 1.661 2.844 9.786 1.00 70.40 H new ATOM 0 HB3 ASP A 57 3.394 3.104 9.821 1.00 70.40 H new ATOM 820 N GLY A 58 3.027 7.187 9.282 1.00 72.53 N ATOM 821 CA GLY A 58 3.918 8.306 9.583 1.00 33.13 C ATOM 822 C GLY A 58 3.638 9.536 8.723 1.00 62.30 C ATOM 823 O GLY A 58 3.891 10.669 9.154 1.00 50.53 O ATOM 0 H GLY A 58 2.127 7.471 8.896 1.00 72.53 H new ATOM 0 HA2 GLY A 58 3.815 8.573 10.635 1.00 33.13 H new ATOM 0 HA3 GLY A 58 4.951 7.992 9.434 1.00 33.13 H new ATOM 827 N CYS A 59 3.131 9.314 7.492 1.00 55.22 N ATOM 828 CA CYS A 59 2.783 10.394 6.540 1.00 74.33 C ATOM 829 C CYS A 59 1.337 10.234 6.005 1.00 1.20 C ATOM 830 O CYS A 59 0.816 11.127 5.325 1.00 34.01 O ATOM 831 CB CYS A 59 3.821 10.414 5.403 1.00 13.22 C ATOM 832 SG CYS A 59 4.207 8.771 4.738 1.00 71.14 S ATOM 0 H CYS A 59 2.950 8.379 7.128 1.00 55.22 H new ATOM 0 HA CYS A 59 2.811 11.354 7.056 1.00 74.33 H new ATOM 0 HB2 CYS A 59 3.450 11.045 4.595 1.00 13.22 H new ATOM 0 HB3 CYS A 59 4.739 10.873 5.770 1.00 13.22 H new ATOM 0 HG CYS A 59 4.621 8.886 3.511 1.00 71.14 H new ATOM 837 N ASP A 60 0.712 9.082 6.334 1.00 2.24 N ATOM 838 CA ASP A 60 -0.699 8.750 6.022 1.00 50.32 C ATOM 839 C ASP A 60 -0.964 8.727 4.508 1.00 35.04 C ATOM 840 O ASP A 60 -1.528 9.671 3.936 1.00 12.22 O ATOM 841 CB ASP A 60 -1.695 9.688 6.773 1.00 25.01 C ATOM 842 CG ASP A 60 -1.581 9.563 8.297 1.00 72.24 C ATOM 843 OD1 ASP A 60 -0.745 10.262 8.906 1.00 54.41 O ATOM 844 OD2 ASP A 60 -2.303 8.738 8.893 1.00 70.42 O ATOM 0 H ASP A 60 1.188 8.334 6.839 1.00 2.24 H new ATOM 0 HA ASP A 60 -0.875 7.739 6.388 1.00 50.32 H new ATOM 0 HB2 ASP A 60 -1.507 10.721 6.481 1.00 25.01 H new ATOM 0 HB3 ASP A 60 -2.714 9.451 6.467 1.00 25.01 H new ATOM 849 N ASP A 61 -0.514 7.639 3.858 1.00 52.40 N ATOM 850 CA ASP A 61 -0.773 7.378 2.435 1.00 34.14 C ATOM 851 C ASP A 61 -1.502 6.032 2.322 1.00 73.10 C ATOM 852 O ASP A 61 -0.963 4.996 2.754 1.00 54.41 O ATOM 853 CB ASP A 61 0.541 7.332 1.620 1.00 52.21 C ATOM 854 CG ASP A 61 1.450 8.560 1.811 1.00 54.14 C ATOM 855 OD1 ASP A 61 1.134 9.633 1.285 1.00 33.22 O ATOM 856 OD2 ASP A 61 2.486 8.438 2.489 1.00 65.43 O ATOM 0 H ASP A 61 0.043 6.913 4.310 1.00 52.40 H new ATOM 0 HA ASP A 61 -1.382 8.185 2.028 1.00 34.14 H new ATOM 0 HB2 ASP A 61 1.097 6.437 1.899 1.00 52.21 H new ATOM 0 HB3 ASP A 61 0.295 7.238 0.562 1.00 52.21 H new ATOM 861 N SER A 62 -2.718 6.046 1.760 1.00 72.34 N ATOM 862 CA SER A 62 -3.558 4.852 1.636 1.00 54.12 C ATOM 863 C SER A 62 -3.339 4.191 0.257 1.00 31.13 C ATOM 864 O SER A 62 -3.464 4.846 -0.779 1.00 3.24 O ATOM 865 CB SER A 62 -5.031 5.253 1.854 1.00 73.52 C ATOM 866 OG SER A 62 -5.207 5.909 3.115 1.00 31.43 O ATOM 0 H SER A 62 -3.146 6.889 1.378 1.00 72.34 H new ATOM 0 HA SER A 62 -3.285 4.117 2.393 1.00 54.12 H new ATOM 0 HB2 SER A 62 -5.354 5.913 1.049 1.00 73.52 H new ATOM 0 HB3 SER A 62 -5.663 4.366 1.811 1.00 73.52 H new ATOM 0 HG SER A 62 -5.556 6.813 2.968 1.00 31.43 H new ATOM 872 N TYR A 63 -2.956 2.905 0.273 1.00 41.02 N ATOM 873 CA TYR A 63 -2.696 2.089 -0.933 1.00 53.03 C ATOM 874 C TYR A 63 -3.241 0.679 -0.730 1.00 15.44 C ATOM 875 O TYR A 63 -3.477 0.286 0.388 1.00 33.14 O ATOM 876 CB TYR A 63 -1.172 1.998 -1.218 1.00 31.13 C ATOM 877 CG TYR A 63 -0.521 3.309 -1.676 1.00 71.24 C ATOM 878 CD1 TYR A 63 -0.583 3.701 -3.009 1.00 32.00 C ATOM 879 CD2 TYR A 63 0.168 4.140 -0.792 1.00 52.11 C ATOM 880 CE1 TYR A 63 0.002 4.875 -3.441 1.00 35.24 C ATOM 881 CE2 TYR A 63 0.752 5.314 -1.218 1.00 21.34 C ATOM 882 CZ TYR A 63 0.675 5.677 -2.544 1.00 72.15 C ATOM 883 OH TYR A 63 1.253 6.852 -2.970 1.00 4.24 O ATOM 0 H TYR A 63 -2.814 2.388 1.141 1.00 41.02 H new ATOM 0 HA TYR A 63 -3.191 2.566 -1.779 1.00 53.03 H new ATOM 0 HB2 TYR A 63 -0.668 1.655 -0.314 1.00 31.13 H new ATOM 0 HB3 TYR A 63 -1.005 1.240 -1.983 1.00 31.13 H new ATOM 0 HD1 TYR A 63 -1.099 3.074 -3.721 1.00 32.00 H new ATOM 0 HD2 TYR A 63 0.245 3.858 0.248 1.00 52.11 H new ATOM 0 HE1 TYR A 63 -0.068 5.164 -4.479 1.00 35.24 H new ATOM 0 HE2 TYR A 63 1.269 5.948 -0.513 1.00 21.34 H new ATOM 0 HH TYR A 63 0.594 7.378 -3.470 1.00 4.24 H new ATOM 893 N HIS A 64 -3.438 -0.080 -1.814 1.00 71.22 N ATOM 894 CA HIS A 64 -3.742 -1.535 -1.723 1.00 43.30 C ATOM 895 C HIS A 64 -2.454 -2.335 -1.929 1.00 71.23 C ATOM 896 O HIS A 64 -1.534 -1.847 -2.582 1.00 24.24 O ATOM 897 CB HIS A 64 -4.770 -1.982 -2.785 1.00 12.41 C ATOM 898 CG HIS A 64 -6.136 -1.376 -2.654 1.00 45.21 C ATOM 899 ND1 HIS A 64 -6.731 -0.697 -3.684 1.00 14.55 N ATOM 900 CD2 HIS A 64 -6.999 -1.450 -1.629 1.00 32.41 C ATOM 901 CE1 HIS A 64 -7.945 -0.397 -3.257 1.00 2.51 C ATOM 902 NE2 HIS A 64 -8.149 -0.823 -2.024 1.00 55.43 N ATOM 0 H HIS A 64 -3.395 0.277 -2.768 1.00 71.22 H new ATOM 0 HA HIS A 64 -4.167 -1.719 -0.736 1.00 43.30 H new ATOM 0 HB2 HIS A 64 -4.376 -1.739 -3.772 1.00 12.41 H new ATOM 0 HB3 HIS A 64 -4.866 -3.067 -2.739 1.00 12.41 H new ATOM 0 HD1 HIS A 64 -6.323 -0.470 -4.591 1.00 14.55 H new ATOM 0 HD2 HIS A 64 -6.819 -1.917 -0.672 1.00 32.41 H new ATOM 0 HE1 HIS A 64 -8.681 0.132 -3.845 1.00 2.51 H new ATOM 910 N THR A 65 -2.428 -3.576 -1.404 1.00 24.14 N ATOM 911 CA THR A 65 -1.321 -4.544 -1.617 1.00 4.45 C ATOM 912 C THR A 65 -1.045 -4.754 -3.126 1.00 61.21 C ATOM 913 O THR A 65 0.098 -4.660 -3.587 1.00 13.54 O ATOM 914 CB THR A 65 -1.670 -5.921 -0.952 1.00 25.23 C ATOM 915 OG1 THR A 65 -2.959 -6.372 -1.409 1.00 12.04 O ATOM 916 CG2 THR A 65 -1.675 -5.847 0.587 1.00 42.34 C ATOM 0 H THR A 65 -3.177 -3.942 -0.816 1.00 24.14 H new ATOM 0 HA THR A 65 -0.424 -4.133 -1.154 1.00 4.45 H new ATOM 0 HB THR A 65 -0.893 -6.626 -1.248 1.00 25.23 H new ATOM 0 HG1 THR A 65 -3.171 -7.233 -0.992 1.00 12.04 H new ATOM 0 HG21 THR A 65 -1.922 -6.826 0.998 1.00 42.34 H new ATOM 0 HG22 THR A 65 -0.689 -5.544 0.940 1.00 42.34 H new ATOM 0 HG23 THR A 65 -2.417 -5.119 0.914 1.00 42.34 H new ATOM 924 N PHE A 66 -2.132 -4.990 -3.878 1.00 62.42 N ATOM 925 CA PHE A 66 -2.079 -5.299 -5.319 1.00 13.32 C ATOM 926 C PHE A 66 -1.858 -4.038 -6.193 1.00 25.15 C ATOM 927 O PHE A 66 -1.498 -4.166 -7.369 1.00 71.43 O ATOM 928 CB PHE A 66 -3.371 -6.061 -5.761 1.00 73.35 C ATOM 929 CG PHE A 66 -4.704 -5.336 -5.495 1.00 43.32 C ATOM 930 CD1 PHE A 66 -5.260 -4.466 -6.444 1.00 74.31 C ATOM 931 CD2 PHE A 66 -5.409 -5.548 -4.306 1.00 63.01 C ATOM 932 CE1 PHE A 66 -6.465 -3.833 -6.208 1.00 1.33 C ATOM 933 CE2 PHE A 66 -6.617 -4.915 -4.075 1.00 35.23 C ATOM 934 CZ PHE A 66 -7.144 -4.059 -5.026 1.00 60.13 C ATOM 0 H PHE A 66 -3.080 -4.972 -3.502 1.00 62.42 H new ATOM 0 HA PHE A 66 -1.214 -5.943 -5.476 1.00 13.32 H new ATOM 0 HB2 PHE A 66 -3.300 -6.269 -6.829 1.00 73.35 H new ATOM 0 HB3 PHE A 66 -3.395 -7.023 -5.250 1.00 73.35 H new ATOM 0 HD1 PHE A 66 -4.739 -4.288 -7.373 1.00 74.31 H new ATOM 0 HD2 PHE A 66 -5.005 -6.215 -3.558 1.00 63.01 H new ATOM 0 HE1 PHE A 66 -6.876 -3.162 -6.947 1.00 1.33 H new ATOM 0 HE2 PHE A 66 -7.149 -5.089 -3.152 1.00 35.23 H new ATOM 0 HZ PHE A 66 -8.088 -3.567 -4.844 1.00 60.13 H new ATOM 944 N CYS A 67 -2.111 -2.829 -5.628 1.00 50.15 N ATOM 945 CA CYS A 67 -1.912 -1.541 -6.345 1.00 14.21 C ATOM 946 C CYS A 67 -0.425 -1.161 -6.440 1.00 43.40 C ATOM 947 O CYS A 67 0.006 -0.560 -7.441 1.00 12.31 O ATOM 948 CB CYS A 67 -2.704 -0.405 -5.657 1.00 24.21 C ATOM 949 SG CYS A 67 -4.503 -0.614 -5.785 1.00 74.32 S ATOM 0 H CYS A 67 -2.455 -2.719 -4.674 1.00 50.15 H new ATOM 0 HA CYS A 67 -2.288 -1.677 -7.359 1.00 14.21 H new ATOM 0 HB2 CYS A 67 -2.423 -0.360 -4.605 1.00 24.21 H new ATOM 0 HB3 CYS A 67 -2.422 0.549 -6.103 1.00 24.21 H new ATOM 0 HG CYS A 67 -5.018 0.416 -6.389 1.00 74.32 H new ATOM 954 N LEU A 68 0.346 -1.541 -5.413 1.00 71.04 N ATOM 955 CA LEU A 68 1.773 -1.176 -5.272 1.00 74.35 C ATOM 956 C LEU A 68 2.675 -1.908 -6.282 1.00 61.43 C ATOM 957 O LEU A 68 2.339 -2.993 -6.754 1.00 60.31 O ATOM 958 CB LEU A 68 2.221 -1.511 -3.828 1.00 34.42 C ATOM 959 CG LEU A 68 1.529 -0.667 -2.708 1.00 23.32 C ATOM 960 CD1 LEU A 68 1.543 -1.405 -1.356 1.00 40.54 C ATOM 961 CD2 LEU A 68 2.157 0.747 -2.598 1.00 73.42 C ATOM 0 H LEU A 68 -0.001 -2.116 -4.646 1.00 71.04 H new ATOM 0 HA LEU A 68 1.874 -0.110 -5.478 1.00 74.35 H new ATOM 0 HB2 LEU A 68 2.026 -2.567 -3.639 1.00 34.42 H new ATOM 0 HB3 LEU A 68 3.299 -1.368 -3.756 1.00 34.42 H new ATOM 0 HG LEU A 68 0.485 -0.536 -2.991 1.00 23.32 H new ATOM 0 HD11 LEU A 68 1.054 -0.790 -0.601 1.00 40.54 H new ATOM 0 HD12 LEU A 68 1.011 -2.352 -1.453 1.00 40.54 H new ATOM 0 HD13 LEU A 68 2.573 -1.596 -1.057 1.00 40.54 H new ATOM 0 HD21 LEU A 68 1.654 1.308 -1.811 1.00 73.42 H new ATOM 0 HD22 LEU A 68 3.217 0.657 -2.359 1.00 73.42 H new ATOM 0 HD23 LEU A 68 2.042 1.271 -3.547 1.00 73.42 H new ATOM 973 N LEU A 69 3.789 -1.253 -6.648 1.00 61.30 N ATOM 974 CA LEU A 69 4.905 -1.871 -7.388 1.00 3.23 C ATOM 975 C LEU A 69 6.171 -1.795 -6.488 1.00 21.31 C ATOM 976 O LEU A 69 6.644 -0.684 -6.214 1.00 22.12 O ATOM 977 CB LEU A 69 5.169 -1.169 -8.763 1.00 42.54 C ATOM 978 CG LEU A 69 4.077 -1.344 -9.882 1.00 44.32 C ATOM 979 CD1 LEU A 69 2.805 -0.513 -9.596 1.00 61.43 C ATOM 980 CD2 LEU A 69 4.650 -1.011 -11.278 1.00 75.14 C ATOM 0 H LEU A 69 3.943 -0.267 -6.436 1.00 61.30 H new ATOM 0 HA LEU A 69 4.650 -2.906 -7.617 1.00 3.23 H new ATOM 0 HB2 LEU A 69 5.296 -0.102 -8.579 1.00 42.54 H new ATOM 0 HB3 LEU A 69 6.116 -1.539 -9.155 1.00 42.54 H new ATOM 0 HG LEU A 69 3.783 -2.394 -9.873 1.00 44.32 H new ATOM 0 HD11 LEU A 69 2.082 -0.668 -10.397 1.00 61.43 H new ATOM 0 HD12 LEU A 69 2.370 -0.829 -8.648 1.00 61.43 H new ATOM 0 HD13 LEU A 69 3.066 0.544 -9.542 1.00 61.43 H new ATOM 0 HD21 LEU A 69 3.873 -1.141 -12.031 1.00 75.14 H new ATOM 0 HD22 LEU A 69 4.999 0.022 -11.291 1.00 75.14 H new ATOM 0 HD23 LEU A 69 5.483 -1.678 -11.498 1.00 75.14 H new ATOM 992 N PRO A 70 6.734 -2.949 -5.973 1.00 13.33 N ATOM 993 CA PRO A 70 6.215 -4.328 -6.197 1.00 41.01 C ATOM 994 C PRO A 70 4.950 -4.640 -5.349 1.00 2.34 C ATOM 995 O PRO A 70 4.825 -4.136 -4.220 1.00 41.50 O ATOM 996 CB PRO A 70 7.413 -5.223 -5.775 1.00 2.12 C ATOM 997 CG PRO A 70 8.119 -4.426 -4.714 1.00 42.21 C ATOM 998 CD PRO A 70 7.960 -2.965 -5.119 1.00 25.52 C ATOM 0 HA PRO A 70 5.890 -4.486 -7.225 1.00 41.01 H new ATOM 0 HB2 PRO A 70 7.074 -6.185 -5.390 1.00 2.12 H new ATOM 0 HB3 PRO A 70 8.070 -5.431 -6.619 1.00 2.12 H new ATOM 0 HG2 PRO A 70 7.683 -4.609 -3.732 1.00 42.21 H new ATOM 0 HG3 PRO A 70 9.172 -4.703 -4.652 1.00 42.21 H new ATOM 0 HD2 PRO A 70 7.846 -2.321 -4.247 1.00 25.52 H new ATOM 0 HD3 PRO A 70 8.831 -2.607 -5.668 1.00 25.52 H new ATOM 1006 N PRO A 71 3.973 -5.435 -5.901 1.00 54.45 N ATOM 1007 CA PRO A 71 2.760 -5.833 -5.154 1.00 63.31 C ATOM 1008 C PRO A 71 3.103 -6.760 -3.978 1.00 11.30 C ATOM 1009 O PRO A 71 3.965 -7.642 -4.098 1.00 62.42 O ATOM 1010 CB PRO A 71 1.877 -6.556 -6.217 1.00 73.23 C ATOM 1011 CG PRO A 71 2.483 -6.198 -7.545 1.00 32.30 C ATOM 1012 CD PRO A 71 3.959 -5.997 -7.277 1.00 11.14 C ATOM 0 HA PRO A 71 2.250 -4.981 -4.704 1.00 63.31 H new ATOM 0 HB2 PRO A 71 1.879 -7.635 -6.062 1.00 73.23 H new ATOM 0 HB3 PRO A 71 0.840 -6.227 -6.156 1.00 73.23 H new ATOM 0 HG2 PRO A 71 2.322 -6.990 -8.276 1.00 32.30 H new ATOM 0 HG3 PRO A 71 2.031 -5.293 -7.951 1.00 32.30 H new ATOM 0 HD2 PRO A 71 4.512 -6.935 -7.336 1.00 11.14 H new ATOM 0 HD3 PRO A 71 4.411 -5.315 -7.997 1.00 11.14 H new ATOM 1020 N LEU A 72 2.443 -6.531 -2.842 1.00 41.43 N ATOM 1021 CA LEU A 72 2.643 -7.336 -1.635 1.00 74.40 C ATOM 1022 C LEU A 72 1.641 -8.498 -1.619 1.00 1.20 C ATOM 1023 O LEU A 72 0.447 -8.296 -1.859 1.00 74.30 O ATOM 1024 CB LEU A 72 2.526 -6.437 -0.371 1.00 55.22 C ATOM 1025 CG LEU A 72 3.515 -5.219 -0.325 1.00 42.41 C ATOM 1026 CD1 LEU A 72 3.419 -4.454 1.007 1.00 50.23 C ATOM 1027 CD2 LEU A 72 4.969 -5.657 -0.602 1.00 72.23 C ATOM 0 H LEU A 72 1.757 -5.785 -2.732 1.00 41.43 H new ATOM 0 HA LEU A 72 3.645 -7.765 -1.634 1.00 74.40 H new ATOM 0 HB2 LEU A 72 1.506 -6.059 -0.306 1.00 55.22 H new ATOM 0 HB3 LEU A 72 2.694 -7.054 0.511 1.00 55.22 H new ATOM 0 HG LEU A 72 3.213 -4.538 -1.120 1.00 42.41 H new ATOM 0 HD11 LEU A 72 4.119 -3.619 0.998 1.00 50.23 H new ATOM 0 HD12 LEU A 72 2.405 -4.076 1.137 1.00 50.23 H new ATOM 0 HD13 LEU A 72 3.665 -5.125 1.830 1.00 50.23 H new ATOM 0 HD21 LEU A 72 5.625 -4.787 -0.562 1.00 72.23 H new ATOM 0 HD22 LEU A 72 5.280 -6.381 0.151 1.00 72.23 H new ATOM 0 HD23 LEU A 72 5.030 -6.112 -1.591 1.00 72.23 H new ATOM 1039 N THR A 73 2.147 -9.720 -1.368 1.00 35.20 N ATOM 1040 CA THR A 73 1.332 -10.957 -1.361 1.00 64.34 C ATOM 1041 C THR A 73 0.466 -11.050 -0.082 1.00 25.23 C ATOM 1042 O THR A 73 -0.502 -11.818 -0.021 1.00 42.42 O ATOM 1043 CB THR A 73 2.248 -12.230 -1.500 1.00 73.32 C ATOM 1044 OG1 THR A 73 1.448 -13.413 -1.662 1.00 4.43 O ATOM 1045 CG2 THR A 73 3.191 -12.414 -0.297 1.00 10.10 C ATOM 0 H THR A 73 3.133 -9.881 -1.164 1.00 35.20 H new ATOM 0 HA THR A 73 0.662 -10.918 -2.220 1.00 64.34 H new ATOM 0 HB THR A 73 2.863 -12.073 -2.386 1.00 73.32 H new ATOM 0 HG1 THR A 73 2.033 -14.194 -1.748 1.00 4.43 H new ATOM 0 HG21 THR A 73 3.800 -13.306 -0.445 1.00 10.10 H new ATOM 0 HG22 THR A 73 3.840 -11.543 -0.207 1.00 10.10 H new ATOM 0 HG23 THR A 73 2.602 -12.523 0.614 1.00 10.10 H new ATOM 1053 N SER A 74 0.803 -10.216 0.910 1.00 70.10 N ATOM 1054 CA SER A 74 0.187 -10.221 2.238 1.00 14.23 C ATOM 1055 C SER A 74 0.223 -8.807 2.852 1.00 51.21 C ATOM 1056 O SER A 74 1.000 -7.944 2.415 1.00 74.02 O ATOM 1057 CB SER A 74 0.929 -11.248 3.132 1.00 55.33 C ATOM 1058 OG SER A 74 2.338 -11.021 3.137 1.00 53.13 O ATOM 0 H SER A 74 1.527 -9.505 0.807 1.00 70.10 H new ATOM 0 HA SER A 74 -0.860 -10.514 2.161 1.00 14.23 H new ATOM 0 HB2 SER A 74 0.547 -11.187 4.151 1.00 55.33 H new ATOM 0 HB3 SER A 74 0.724 -12.257 2.775 1.00 55.33 H new ATOM 0 HG SER A 74 2.774 -11.685 3.711 1.00 53.13 H new ATOM 1064 N ILE A 75 -0.640 -8.586 3.853 1.00 12.23 N ATOM 1065 CA ILE A 75 -0.700 -7.337 4.625 1.00 1.01 C ATOM 1066 C ILE A 75 0.397 -7.366 5.723 1.00 22.33 C ATOM 1067 O ILE A 75 0.365 -8.255 6.587 1.00 73.12 O ATOM 1068 CB ILE A 75 -2.132 -7.145 5.268 1.00 72.31 C ATOM 1069 CG1 ILE A 75 -3.224 -7.052 4.148 1.00 25.13 C ATOM 1070 CG2 ILE A 75 -2.176 -5.911 6.216 1.00 35.34 C ATOM 1071 CD1 ILE A 75 -4.652 -6.929 4.657 1.00 60.01 C ATOM 0 H ILE A 75 -1.325 -9.279 4.153 1.00 12.23 H new ATOM 0 HA ILE A 75 -0.521 -6.492 3.960 1.00 1.01 H new ATOM 0 HB ILE A 75 -2.348 -8.020 5.881 1.00 72.31 H new ATOM 0 HG12 ILE A 75 -3.003 -6.192 3.516 1.00 25.13 H new ATOM 0 HG13 ILE A 75 -3.153 -7.938 3.517 1.00 25.13 H new ATOM 0 HG21 ILE A 75 -3.176 -5.812 6.638 1.00 35.34 H new ATOM 0 HG22 ILE A 75 -1.454 -6.045 7.021 1.00 35.34 H new ATOM 0 HG23 ILE A 75 -1.929 -5.011 5.653 1.00 35.34 H new ATOM 0 HD11 ILE A 75 -5.336 -6.871 3.811 1.00 60.01 H new ATOM 0 HD12 ILE A 75 -4.898 -7.800 5.264 1.00 60.01 H new ATOM 0 HD13 ILE A 75 -4.746 -6.027 5.262 1.00 60.01 H new ATOM 1083 N PRO A 76 1.403 -6.421 5.684 1.00 15.22 N ATOM 1084 CA PRO A 76 2.464 -6.323 6.720 1.00 52.14 C ATOM 1085 C PRO A 76 1.971 -5.561 7.981 1.00 1.15 C ATOM 1086 O PRO A 76 2.511 -4.501 8.340 1.00 22.20 O ATOM 1087 CB PRO A 76 3.591 -5.570 5.966 1.00 13.23 C ATOM 1088 CG PRO A 76 2.861 -4.655 5.021 1.00 34.52 C ATOM 1089 CD PRO A 76 1.601 -5.401 4.610 1.00 33.44 C ATOM 0 HA PRO A 76 2.787 -7.287 7.114 1.00 52.14 H new ATOM 0 HB2 PRO A 76 4.223 -5.009 6.654 1.00 13.23 H new ATOM 0 HB3 PRO A 76 4.240 -6.261 5.428 1.00 13.23 H new ATOM 0 HG2 PRO A 76 2.615 -3.709 5.504 1.00 34.52 H new ATOM 0 HG3 PRO A 76 3.476 -4.419 4.153 1.00 34.52 H new ATOM 0 HD2 PRO A 76 0.746 -4.728 4.539 1.00 33.44 H new ATOM 0 HD3 PRO A 76 1.718 -5.871 3.633 1.00 33.44 H new ATOM 1097 N LYS A 77 0.893 -6.101 8.602 1.00 41.50 N ATOM 1098 CA LYS A 77 0.252 -5.586 9.842 1.00 41.10 C ATOM 1099 C LYS A 77 -0.561 -4.284 9.631 1.00 63.31 C ATOM 1100 O LYS A 77 -1.537 -4.046 10.346 1.00 31.13 O ATOM 1101 CB LYS A 77 1.292 -5.409 10.995 1.00 74.25 C ATOM 1102 CG LYS A 77 0.689 -5.056 12.375 1.00 53.52 C ATOM 1103 CD LYS A 77 1.749 -4.914 13.488 1.00 64.15 C ATOM 1104 CE LYS A 77 1.128 -4.649 14.872 1.00 73.33 C ATOM 1105 NZ LYS A 77 0.194 -5.736 15.285 1.00 10.04 N ATOM 0 H LYS A 77 0.429 -6.935 8.243 1.00 41.50 H new ATOM 0 HA LYS A 77 -0.468 -6.351 10.134 1.00 41.10 H new ATOM 0 HB2 LYS A 77 1.865 -6.331 11.091 1.00 74.25 H new ATOM 0 HB3 LYS A 77 1.995 -4.626 10.712 1.00 74.25 H new ATOM 0 HG2 LYS A 77 0.132 -4.122 12.292 1.00 53.52 H new ATOM 0 HG3 LYS A 77 -0.025 -5.829 12.660 1.00 53.52 H new ATOM 0 HD2 LYS A 77 2.348 -5.824 13.532 1.00 64.15 H new ATOM 0 HD3 LYS A 77 2.427 -4.098 13.236 1.00 64.15 H new ATOM 0 HE2 LYS A 77 1.922 -4.553 15.613 1.00 73.33 H new ATOM 0 HE3 LYS A 77 0.593 -3.700 14.853 1.00 73.33 H new ATOM 0 HZ1 LYS A 77 -0.043 -5.627 16.292 1.00 10.04 H new ATOM 0 HZ2 LYS A 77 -0.676 -5.681 14.717 1.00 10.04 H new ATOM 0 HZ3 LYS A 77 0.648 -6.660 15.134 1.00 10.04 H new ATOM 1119 N GLY A 78 -0.178 -3.452 8.649 1.00 73.24 N ATOM 1120 CA GLY A 78 -0.724 -2.101 8.503 1.00 34.21 C ATOM 1121 C GLY A 78 0.293 -1.044 8.922 1.00 42.31 C ATOM 1122 O GLY A 78 0.274 0.072 8.402 1.00 72.43 O ATOM 0 H GLY A 78 0.514 -3.698 7.941 1.00 73.24 H new ATOM 0 HA2 GLY A 78 -1.018 -1.935 7.467 1.00 34.21 H new ATOM 0 HA3 GLY A 78 -1.624 -2.003 9.109 1.00 34.21 H new ATOM 1126 N GLU A 79 1.172 -1.406 9.888 1.00 40.12 N ATOM 1127 CA GLU A 79 2.343 -0.595 10.263 1.00 34.34 C ATOM 1128 C GLU A 79 3.398 -0.759 9.149 1.00 0.33 C ATOM 1129 O GLU A 79 4.209 -1.698 9.158 1.00 2.35 O ATOM 1130 CB GLU A 79 2.918 -1.025 11.645 1.00 53.12 C ATOM 1131 CG GLU A 79 4.118 -0.161 12.120 1.00 34.34 C ATOM 1132 CD GLU A 79 4.831 -0.726 13.356 1.00 61.01 C ATOM 1133 OE1 GLU A 79 5.617 -1.682 13.208 1.00 54.54 O ATOM 1134 OE2 GLU A 79 4.592 -0.240 14.480 1.00 15.43 O ATOM 0 H GLU A 79 1.084 -2.269 10.425 1.00 40.12 H new ATOM 0 HA GLU A 79 2.054 0.451 10.363 1.00 34.34 H new ATOM 0 HB2 GLU A 79 2.125 -0.971 12.391 1.00 53.12 H new ATOM 0 HB3 GLU A 79 3.232 -2.067 11.589 1.00 53.12 H new ATOM 0 HG2 GLU A 79 4.837 -0.073 11.305 1.00 34.34 H new ATOM 0 HG3 GLU A 79 3.764 0.846 12.343 1.00 34.34 H new ATOM 1141 N TRP A 80 3.299 0.113 8.156 1.00 3.34 N ATOM 1142 CA TRP A 80 4.019 0.000 6.881 1.00 15.41 C ATOM 1143 C TRP A 80 4.383 1.399 6.365 1.00 20.33 C ATOM 1144 O TRP A 80 3.743 2.378 6.734 1.00 13.13 O ATOM 1145 CB TRP A 80 3.091 -0.784 5.904 1.00 12.13 C ATOM 1146 CG TRP A 80 3.455 -0.743 4.446 1.00 62.40 C ATOM 1147 CD1 TRP A 80 4.388 -1.497 3.789 1.00 24.11 C ATOM 1148 CD2 TRP A 80 2.861 0.108 3.463 1.00 73.33 C ATOM 1149 NE1 TRP A 80 4.389 -1.175 2.459 1.00 72.43 N ATOM 1150 CE2 TRP A 80 3.469 -0.181 2.239 1.00 64.51 C ATOM 1151 CE3 TRP A 80 1.874 1.094 3.520 1.00 52.11 C ATOM 1152 CZ2 TRP A 80 3.107 0.467 1.067 1.00 22.15 C ATOM 1153 CZ3 TRP A 80 1.516 1.749 2.361 1.00 61.14 C ATOM 1154 CH2 TRP A 80 2.133 1.433 1.147 1.00 4.22 C ATOM 0 H TRP A 80 2.704 0.940 8.209 1.00 3.34 H new ATOM 0 HA TRP A 80 4.961 -0.539 6.986 1.00 15.41 H new ATOM 0 HB2 TRP A 80 3.069 -1.827 6.220 1.00 12.13 H new ATOM 0 HB3 TRP A 80 2.078 -0.396 6.013 1.00 12.13 H new ATOM 0 HD1 TRP A 80 5.027 -2.235 4.250 1.00 24.11 H new ATOM 0 HE1 TRP A 80 4.979 -1.605 1.746 1.00 72.43 H new ATOM 0 HE3 TRP A 80 1.398 1.340 4.458 1.00 52.11 H new ATOM 0 HZ2 TRP A 80 3.574 0.221 0.125 1.00 22.15 H new ATOM 0 HZ3 TRP A 80 0.753 2.512 2.391 1.00 61.14 H new ATOM 0 HH2 TRP A 80 1.837 1.960 0.252 1.00 4.22 H new ATOM 1165 N LEU A 81 5.439 1.488 5.542 1.00 12.53 N ATOM 1166 CA LEU A 81 5.864 2.744 4.894 1.00 22.22 C ATOM 1167 C LEU A 81 5.814 2.574 3.371 1.00 32.53 C ATOM 1168 O LEU A 81 6.334 1.586 2.836 1.00 1.34 O ATOM 1169 CB LEU A 81 7.288 3.148 5.365 1.00 71.31 C ATOM 1170 CG LEU A 81 7.433 3.457 6.894 1.00 43.22 C ATOM 1171 CD1 LEU A 81 8.895 3.766 7.277 1.00 72.30 C ATOM 1172 CD2 LEU A 81 6.491 4.609 7.321 1.00 74.03 C ATOM 0 H LEU A 81 6.026 0.689 5.304 1.00 12.53 H new ATOM 0 HA LEU A 81 5.183 3.546 5.181 1.00 22.22 H new ATOM 0 HB2 LEU A 81 7.978 2.344 5.108 1.00 71.31 H new ATOM 0 HB3 LEU A 81 7.601 4.028 4.803 1.00 71.31 H new ATOM 0 HG LEU A 81 7.137 2.559 7.437 1.00 43.22 H new ATOM 0 HD11 LEU A 81 8.955 3.975 8.345 1.00 72.30 H new ATOM 0 HD12 LEU A 81 9.523 2.907 7.040 1.00 72.30 H new ATOM 0 HD13 LEU A 81 9.242 4.635 6.717 1.00 72.30 H new ATOM 0 HD21 LEU A 81 6.612 4.802 8.387 1.00 74.03 H new ATOM 0 HD22 LEU A 81 6.739 5.509 6.758 1.00 74.03 H new ATOM 0 HD23 LEU A 81 5.457 4.328 7.119 1.00 74.03 H new ATOM 1184 N CYS A 82 5.166 3.537 2.691 1.00 2.23 N ATOM 1185 CA CYS A 82 5.021 3.549 1.228 1.00 43.24 C ATOM 1186 C CYS A 82 6.385 3.769 0.538 1.00 23.43 C ATOM 1187 O CYS A 82 7.194 4.546 1.052 1.00 32.34 O ATOM 1188 CB CYS A 82 3.996 4.636 0.805 1.00 22.11 C ATOM 1189 SG CYS A 82 4.332 6.302 1.453 1.00 12.15 S ATOM 0 H CYS A 82 4.725 4.335 3.148 1.00 2.23 H new ATOM 0 HA CYS A 82 4.646 2.577 0.907 1.00 43.24 H new ATOM 0 HB2 CYS A 82 3.969 4.684 -0.284 1.00 22.11 H new ATOM 0 HB3 CYS A 82 3.004 4.327 1.135 1.00 22.11 H new ATOM 0 HG CYS A 82 4.278 6.282 2.752 1.00 12.15 H new ATOM 1194 N PRO A 83 6.653 3.100 -0.645 1.00 23.12 N ATOM 1195 CA PRO A 83 7.949 3.223 -1.384 1.00 64.13 C ATOM 1196 C PRO A 83 8.338 4.686 -1.688 1.00 42.33 C ATOM 1197 O PRO A 83 9.524 5.026 -1.727 1.00 31.10 O ATOM 1198 CB PRO A 83 7.697 2.432 -2.692 1.00 25.03 C ATOM 1199 CG PRO A 83 6.609 1.454 -2.341 1.00 35.30 C ATOM 1200 CD PRO A 83 5.716 2.173 -1.349 1.00 20.13 C ATOM 0 HA PRO A 83 8.784 2.842 -0.796 1.00 64.13 H new ATOM 0 HB2 PRO A 83 7.389 3.093 -3.502 1.00 25.03 H new ATOM 0 HB3 PRO A 83 8.599 1.919 -3.025 1.00 25.03 H new ATOM 0 HG2 PRO A 83 6.049 1.156 -3.228 1.00 35.30 H new ATOM 0 HG3 PRO A 83 7.025 0.545 -1.906 1.00 35.30 H new ATOM 0 HD2 PRO A 83 4.915 2.716 -1.850 1.00 20.13 H new ATOM 0 HD3 PRO A 83 5.244 1.477 -0.656 1.00 20.13 H new ATOM 1208 N ARG A 84 7.314 5.541 -1.862 1.00 62.13 N ATOM 1209 CA ARG A 84 7.498 6.975 -2.127 1.00 63.45 C ATOM 1210 C ARG A 84 8.076 7.708 -0.894 1.00 73.30 C ATOM 1211 O ARG A 84 8.826 8.664 -1.048 1.00 12.23 O ATOM 1212 CB ARG A 84 6.156 7.633 -2.568 1.00 43.13 C ATOM 1213 CG ARG A 84 5.492 7.020 -3.829 1.00 65.04 C ATOM 1214 CD ARG A 84 6.444 6.931 -5.038 1.00 60.14 C ATOM 1215 NE ARG A 84 7.111 8.212 -5.349 1.00 53.10 N ATOM 1216 CZ ARG A 84 7.789 8.489 -6.476 1.00 2.32 C ATOM 1217 NH1 ARG A 84 7.917 7.592 -7.452 1.00 4.32 N ATOM 1218 NH2 ARG A 84 8.380 9.663 -6.594 1.00 34.12 N ATOM 0 H ARG A 84 6.336 5.255 -1.822 1.00 62.13 H new ATOM 0 HA ARG A 84 8.216 7.068 -2.941 1.00 63.45 H new ATOM 0 HB2 ARG A 84 5.451 7.568 -1.740 1.00 43.13 H new ATOM 0 HB3 ARG A 84 6.335 8.692 -2.752 1.00 43.13 H new ATOM 0 HG2 ARG A 84 5.126 6.022 -3.589 1.00 65.04 H new ATOM 0 HG3 ARG A 84 4.624 7.620 -4.102 1.00 65.04 H new ATOM 0 HD2 ARG A 84 7.202 6.173 -4.841 1.00 60.14 H new ATOM 0 HD3 ARG A 84 5.882 6.600 -5.911 1.00 60.14 H new ATOM 0 HE ARG A 84 7.052 8.950 -4.648 1.00 53.10 H new ATOM 0 HH11 ARG A 84 7.495 6.669 -7.354 1.00 4.32 H new ATOM 0 HH12 ARG A 84 8.437 7.828 -8.297 1.00 4.32 H new ATOM 0 HH21 ARG A 84 8.318 10.344 -5.837 1.00 34.12 H new ATOM 0 HH22 ARG A 84 8.899 9.890 -7.442 1.00 34.12 H new ATOM 1232 N CYS A 85 7.698 7.268 0.322 1.00 15.44 N ATOM 1233 CA CYS A 85 8.224 7.842 1.571 1.00 5.21 C ATOM 1234 C CYS A 85 9.555 7.183 1.990 1.00 32.52 C ATOM 1235 O CYS A 85 10.346 7.798 2.719 1.00 22.43 O ATOM 1236 CB CYS A 85 7.170 7.723 2.682 1.00 73.12 C ATOM 1237 SG CYS A 85 5.650 8.651 2.332 1.00 62.14 S ATOM 0 H CYS A 85 7.027 6.513 0.463 1.00 15.44 H new ATOM 0 HA CYS A 85 8.438 8.897 1.399 1.00 5.21 H new ATOM 0 HB2 CYS A 85 6.921 6.672 2.826 1.00 73.12 H new ATOM 0 HB3 CYS A 85 7.598 8.080 3.619 1.00 73.12 H new ATOM 0 HG CYS A 85 4.689 7.821 2.056 1.00 62.14 H new ATOM 1242 N VAL A 86 9.800 5.934 1.528 1.00 13.44 N ATOM 1243 CA VAL A 86 11.066 5.217 1.802 1.00 12.52 C ATOM 1244 C VAL A 86 12.232 5.880 1.036 1.00 74.02 C ATOM 1245 O VAL A 86 13.315 6.098 1.596 1.00 62.23 O ATOM 1246 CB VAL A 86 10.978 3.687 1.436 1.00 2.40 C ATOM 1247 CG1 VAL A 86 12.332 2.979 1.691 1.00 41.41 C ATOM 1248 CG2 VAL A 86 9.836 2.988 2.222 1.00 61.25 C ATOM 0 H VAL A 86 9.137 5.403 0.964 1.00 13.44 H new ATOM 0 HA VAL A 86 11.249 5.285 2.874 1.00 12.52 H new ATOM 0 HB VAL A 86 10.749 3.612 0.373 1.00 2.40 H new ATOM 0 HG11 VAL A 86 12.246 1.924 1.431 1.00 41.41 H new ATOM 0 HG12 VAL A 86 13.106 3.442 1.078 1.00 41.41 H new ATOM 0 HG13 VAL A 86 12.599 3.072 2.744 1.00 41.41 H new ATOM 0 HG21 VAL A 86 9.799 1.933 1.949 1.00 61.25 H new ATOM 0 HG22 VAL A 86 10.022 3.080 3.292 1.00 61.25 H new ATOM 0 HG23 VAL A 86 8.884 3.460 1.977 1.00 61.25 H new ATOM 1258 N VAL A 87 11.989 6.205 -0.245 1.00 4.51 N ATOM 1259 CA VAL A 87 12.931 7.003 -1.063 1.00 43.42 C ATOM 1260 C VAL A 87 12.830 8.500 -0.672 1.00 53.32 C ATOM 1261 O VAL A 87 13.771 9.273 -0.877 1.00 53.41 O ATOM 1262 CB VAL A 87 12.657 6.815 -2.609 1.00 60.04 C ATOM 1263 CG1 VAL A 87 13.700 7.564 -3.484 1.00 40.33 C ATOM 1264 CG2 VAL A 87 12.600 5.312 -2.989 1.00 40.42 C ATOM 0 H VAL A 87 11.143 5.927 -0.743 1.00 4.51 H new ATOM 0 HA VAL A 87 13.942 6.647 -0.863 1.00 43.42 H new ATOM 0 HB VAL A 87 11.683 7.259 -2.814 1.00 60.04 H new ATOM 0 HG11 VAL A 87 13.471 7.406 -4.538 1.00 40.33 H new ATOM 0 HG12 VAL A 87 13.664 8.630 -3.261 1.00 40.33 H new ATOM 0 HG13 VAL A 87 14.698 7.182 -3.268 1.00 40.33 H new ATOM 0 HG21 VAL A 87 12.410 5.214 -4.058 1.00 40.42 H new ATOM 0 HG22 VAL A 87 13.551 4.839 -2.744 1.00 40.42 H new ATOM 0 HG23 VAL A 87 11.799 4.826 -2.432 1.00 40.42 H new