USER MOD reduce.3.24.130724 H: found=0, std=0, add=444, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 446 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 Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl 159:sc= -2.09 (180deg=-3.76!) USER MOD Single : A 46 THR OG1 : rot 180:sc=-0.00631 USER MOD Single : A 53 SER OG : rot 61:sc= 0.565 USER MOD Single : A 79 CYS SG : rot 180:sc= 0 USER MOD Single : A 81 CYS SG : rot 180:sc= 0.00903 USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 86 GLN : amide:sc= -0.101 K(o=-0.1,f=-4.1!) USER MOD Single : A 93 MET CE :methyl -155:sc= -0.755 (180deg=-1.91!) USER MOD Single : A 100 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 101 SER OG : rot 150:sc= 0 USER MOD Single : A 102 THR OG1 : rot 71:sc= 0.905 USER MOD Single : A 104 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0879) USER MOD Single : A 105 SER OG : rot 68:sc= 0.478 USER MOD Single : A 109 TYR OH : rot 180:sc= 0 USER MOD Single : A 111 SER OG : rot 180:sc= 0 USER MOD Single : A 116 GLN : amide:sc= -0.0581 K(o=-0.058,f=-1) USER MOD Single : A 118 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 567 N THR A 40 6.623 -0.016 -12.293 1.00 0.00 N ATOM 568 CA THR A 40 5.191 -0.343 -12.088 1.00 0.00 C ATOM 569 C THR A 40 4.935 -0.837 -10.648 1.00 0.00 C ATOM 570 O THR A 40 5.672 -1.675 -10.127 1.00 0.00 O ATOM 571 CB THR A 40 4.689 -1.413 -13.127 1.00 0.00 C ATOM 572 OG1 THR A 40 3.378 -1.895 -12.773 1.00 0.00 O ATOM 573 CG2 THR A 40 5.666 -2.600 -13.284 1.00 0.00 C ATOM 0 HA THR A 40 4.625 0.575 -12.246 1.00 0.00 H new ATOM 0 HB THR A 40 4.639 -0.906 -14.091 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.084 -2.558 -13.432 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.267 -3.305 -14.013 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.633 -2.232 -13.626 1.00 0.00 H new ATOM 0 HG23 THR A 40 5.788 -3.101 -12.323 1.00 0.00 H new ATOM 581 N VAL A 41 3.903 -0.274 -9.992 1.00 0.00 N ATOM 582 CA VAL A 41 3.466 -0.689 -8.638 1.00 0.00 C ATOM 583 C VAL A 41 1.936 -0.938 -8.647 1.00 0.00 C ATOM 584 O VAL A 41 1.139 0.012 -8.655 1.00 0.00 O ATOM 585 CB VAL A 41 3.824 0.388 -7.530 1.00 0.00 C ATOM 586 CG1 VAL A 41 3.413 -0.108 -6.112 1.00 0.00 C ATOM 587 CG2 VAL A 41 5.329 0.782 -7.571 1.00 0.00 C ATOM 0 H VAL A 41 3.345 0.484 -10.384 1.00 0.00 H new ATOM 0 HA VAL A 41 4.001 -1.604 -8.385 1.00 0.00 H new ATOM 0 HB VAL A 41 3.248 1.286 -7.754 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.670 0.650 -5.373 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.338 -0.289 -6.087 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.942 -1.033 -5.882 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.533 1.522 -6.797 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.942 -0.103 -7.398 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.568 1.204 -8.547 1.00 0.00 H new ATOM 597 N CYS A 42 1.532 -2.220 -8.706 1.00 0.00 N ATOM 598 CA CYS A 42 0.118 -2.608 -8.544 1.00 0.00 C ATOM 599 C CYS A 42 -0.115 -3.037 -7.082 1.00 0.00 C ATOM 600 O CYS A 42 0.283 -4.128 -6.673 1.00 0.00 O ATOM 601 CB CYS A 42 -0.252 -3.761 -9.512 1.00 0.00 C ATOM 602 SG CYS A 42 -0.067 -3.344 -11.263 1.00 0.00 S ATOM 0 H CYS A 42 2.164 -3.005 -8.865 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.519 -1.757 -8.784 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.374 -4.625 -9.287 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.284 -4.059 -9.328 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.397 -4.370 -11.991 1.00 0.00 H new ATOM 608 N ALA A 43 -0.782 -2.173 -6.313 1.00 0.00 N ATOM 609 CA ALA A 43 -1.048 -2.387 -4.875 1.00 0.00 C ATOM 610 C ALA A 43 -2.481 -1.949 -4.564 1.00 0.00 C ATOM 611 O ALA A 43 -2.932 -0.908 -5.052 1.00 0.00 O ATOM 612 CB ALA A 43 -0.037 -1.599 -4.031 1.00 0.00 C ATOM 0 H ALA A 43 -1.159 -1.294 -6.668 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.939 -3.443 -4.629 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.241 -1.763 -2.973 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.973 -1.938 -4.263 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.124 -0.536 -4.257 1.00 0.00 H new ATOM 618 N GLU A 44 -3.204 -2.736 -3.762 1.00 0.00 N ATOM 619 CA GLU A 44 -4.654 -2.549 -3.596 1.00 0.00 C ATOM 620 C GLU A 44 -5.001 -2.203 -2.139 1.00 0.00 C ATOM 621 O GLU A 44 -4.890 -3.043 -1.239 1.00 0.00 O ATOM 622 CB GLU A 44 -5.398 -3.815 -4.097 1.00 0.00 C ATOM 623 CG GLU A 44 -6.820 -3.529 -4.583 1.00 0.00 C ATOM 624 CD GLU A 44 -7.421 -4.671 -5.424 1.00 0.00 C ATOM 625 OE1 GLU A 44 -7.785 -5.718 -4.851 1.00 0.00 O ATOM 626 OE2 GLU A 44 -7.521 -4.527 -6.666 1.00 0.00 O ATOM 0 H GLU A 44 -2.814 -3.506 -3.219 1.00 0.00 H new ATOM 0 HA GLU A 44 -4.984 -1.703 -4.199 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.828 -4.265 -4.909 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.438 -4.548 -3.291 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.461 -3.347 -3.720 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.816 -2.614 -5.176 1.00 0.00 H new ATOM 633 N MET A 45 -5.393 -0.937 -1.927 1.00 0.00 N ATOM 634 CA MET A 45 -5.760 -0.403 -0.604 1.00 0.00 C ATOM 635 C MET A 45 -7.278 -0.573 -0.387 1.00 0.00 C ATOM 636 O MET A 45 -8.073 -0.230 -1.273 1.00 0.00 O ATOM 637 CB MET A 45 -5.345 1.106 -0.501 1.00 0.00 C ATOM 638 CG MET A 45 -3.949 1.395 -1.102 1.00 0.00 C ATOM 639 SD MET A 45 -2.624 0.439 -0.338 1.00 0.00 S ATOM 640 CE MET A 45 -2.548 1.185 1.285 1.00 0.00 C ATOM 0 H MET A 45 -5.465 -0.248 -2.676 1.00 0.00 H new ATOM 0 HA MET A 45 -5.231 -0.954 0.174 1.00 0.00 H new ATOM 0 HB2 MET A 45 -6.088 1.717 -1.014 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.352 1.408 0.546 1.00 0.00 H new ATOM 0 HG2 MET A 45 -3.971 1.181 -2.171 1.00 0.00 H new ATOM 0 HG3 MET A 45 -3.729 2.457 -0.994 1.00 0.00 H new ATOM 0 HE1 MET A 45 -2.069 0.496 1.980 1.00 0.00 H new ATOM 0 HE2 MET A 45 -1.971 2.108 1.234 1.00 0.00 H new ATOM 0 HE3 MET A 45 -3.558 1.407 1.631 1.00 0.00 H new ATOM 650 N THR A 46 -7.679 -1.091 0.790 1.00 0.00 N ATOM 651 CA THR A 46 -9.110 -1.212 1.154 1.00 0.00 C ATOM 652 C THR A 46 -9.621 0.144 1.644 1.00 0.00 C ATOM 653 O THR A 46 -8.824 0.966 2.129 1.00 0.00 O ATOM 654 CB THR A 46 -9.366 -2.288 2.271 1.00 0.00 C ATOM 655 OG1 THR A 46 -10.768 -2.350 2.594 1.00 0.00 O ATOM 656 CG2 THR A 46 -8.568 -2.017 3.562 1.00 0.00 C ATOM 0 H THR A 46 -7.037 -1.432 1.505 1.00 0.00 H new ATOM 0 HA THR A 46 -9.644 -1.535 0.260 1.00 0.00 H new ATOM 0 HB THR A 46 -9.025 -3.239 1.862 1.00 0.00 H new ATOM 0 HG1 THR A 46 -10.914 -3.025 3.289 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.787 -2.794 4.295 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.501 -2.020 3.338 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.851 -1.045 3.967 1.00 0.00 H new ATOM 664 N GLU A 47 -10.949 0.370 1.529 1.00 0.00 N ATOM 665 CA GLU A 47 -11.575 1.678 1.842 1.00 0.00 C ATOM 666 C GLU A 47 -11.179 2.196 3.236 1.00 0.00 C ATOM 667 O GLU A 47 -11.067 3.385 3.406 1.00 0.00 O ATOM 668 CB GLU A 47 -13.121 1.634 1.717 1.00 0.00 C ATOM 669 CG GLU A 47 -13.821 3.008 1.902 1.00 0.00 C ATOM 670 CD GLU A 47 -15.358 2.914 1.913 1.00 0.00 C ATOM 671 OE1 GLU A 47 -15.936 2.656 2.990 1.00 0.00 O ATOM 672 OE2 GLU A 47 -15.991 3.065 0.842 1.00 0.00 O ATOM 0 H GLU A 47 -11.613 -0.340 1.220 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.190 2.374 1.097 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -13.382 1.236 0.736 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -13.513 0.938 2.458 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -13.485 3.456 2.837 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -13.511 3.677 1.099 1.00 0.00 H new ATOM 679 N GLU A 48 -10.932 1.281 4.194 1.00 0.00 N ATOM 680 CA GLU A 48 -10.512 1.626 5.581 1.00 0.00 C ATOM 681 C GLU A 48 -9.318 2.627 5.609 1.00 0.00 C ATOM 682 O GLU A 48 -9.328 3.592 6.379 1.00 0.00 O ATOM 683 CB GLU A 48 -10.142 0.335 6.354 1.00 0.00 C ATOM 684 CG GLU A 48 -11.247 -0.747 6.366 1.00 0.00 C ATOM 685 CD GLU A 48 -12.591 -0.228 6.913 1.00 0.00 C ATOM 686 OE1 GLU A 48 -12.701 -0.035 8.140 1.00 0.00 O ATOM 687 OE2 GLU A 48 -13.536 -0.007 6.120 1.00 0.00 O ATOM 0 H GLU A 48 -11.016 0.277 4.035 1.00 0.00 H new ATOM 0 HA GLU A 48 -11.356 2.119 6.064 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -9.240 -0.090 5.914 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -9.900 0.600 7.383 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -11.393 -1.121 5.352 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -10.916 -1.590 6.972 1.00 0.00 H new ATOM 694 N PHE A 49 -8.307 2.391 4.747 1.00 0.00 N ATOM 695 CA PHE A 49 -7.162 3.314 4.590 1.00 0.00 C ATOM 696 C PHE A 49 -7.570 4.616 3.869 1.00 0.00 C ATOM 697 O PHE A 49 -7.068 5.684 4.197 1.00 0.00 O ATOM 698 CB PHE A 49 -5.994 2.637 3.839 1.00 0.00 C ATOM 699 CG PHE A 49 -4.799 3.567 3.605 1.00 0.00 C ATOM 700 CD1 PHE A 49 -4.028 4.016 4.681 1.00 0.00 C ATOM 701 CD2 PHE A 49 -4.482 4.037 2.326 1.00 0.00 C ATOM 702 CE1 PHE A 49 -2.974 4.888 4.483 1.00 0.00 C ATOM 703 CE2 PHE A 49 -3.433 4.915 2.135 1.00 0.00 C ATOM 704 CZ PHE A 49 -2.681 5.340 3.214 1.00 0.00 C ATOM 0 H PHE A 49 -8.260 1.567 4.147 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.827 3.573 5.594 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.662 1.768 4.407 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -6.354 2.271 2.877 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.259 3.677 5.680 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -5.065 3.709 1.478 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.380 5.215 5.323 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -3.200 5.270 1.142 1.00 0.00 H new ATOM 0 HZ PHE A 49 -1.862 6.028 3.063 1.00 0.00 H new ATOM 714 N LEU A 50 -8.450 4.514 2.866 1.00 0.00 N ATOM 715 CA LEU A 50 -8.942 5.694 2.115 1.00 0.00 C ATOM 716 C LEU A 50 -9.900 6.574 2.982 1.00 0.00 C ATOM 717 O LEU A 50 -10.087 7.760 2.706 1.00 0.00 O ATOM 718 CB LEU A 50 -9.547 5.281 0.737 1.00 0.00 C ATOM 719 CG LEU A 50 -8.525 4.683 -0.299 1.00 0.00 C ATOM 720 CD1 LEU A 50 -8.272 3.188 -0.065 1.00 0.00 C ATOM 721 CD2 LEU A 50 -8.960 4.958 -1.755 1.00 0.00 C ATOM 0 H LEU A 50 -8.842 3.627 2.549 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.087 6.330 1.887 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -10.334 4.547 0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -10.020 6.156 0.291 1.00 0.00 H new ATOM 0 HG LEU A 50 -7.578 5.197 -0.136 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.560 2.819 -0.804 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.866 3.040 0.936 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.210 2.641 -0.160 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -8.229 4.530 -2.440 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -9.935 4.505 -1.935 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -9.024 6.034 -1.919 1.00 0.00 H new ATOM 733 N LEU A 51 -10.492 5.967 4.037 1.00 0.00 N ATOM 734 CA LEU A 51 -11.251 6.682 5.091 1.00 0.00 C ATOM 735 C LEU A 51 -10.262 7.462 6.008 1.00 0.00 C ATOM 736 O LEU A 51 -10.604 8.501 6.567 1.00 0.00 O ATOM 737 CB LEU A 51 -12.105 5.682 5.935 1.00 0.00 C ATOM 738 CG LEU A 51 -13.195 4.853 5.176 1.00 0.00 C ATOM 739 CD1 LEU A 51 -13.878 3.822 6.108 1.00 0.00 C ATOM 740 CD2 LEU A 51 -14.238 5.765 4.498 1.00 0.00 C ATOM 0 H LEU A 51 -10.456 4.958 4.182 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.933 7.388 4.616 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.424 4.982 6.419 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -12.599 6.245 6.727 1.00 0.00 H new ATOM 0 HG LEU A 51 -12.683 4.300 4.389 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -14.628 3.265 5.547 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -13.130 3.131 6.497 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -14.357 4.343 6.937 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.977 5.152 3.982 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -14.735 6.373 5.253 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -13.740 6.415 3.779 1.00 0.00 H new ATOM 752 N PHE A 52 -9.044 6.916 6.179 1.00 0.00 N ATOM 753 CA PHE A 52 -7.908 7.630 6.815 1.00 0.00 C ATOM 754 C PHE A 52 -7.296 8.698 5.856 1.00 0.00 C ATOM 755 O PHE A 52 -6.789 9.726 6.305 1.00 0.00 O ATOM 756 CB PHE A 52 -6.832 6.609 7.261 1.00 0.00 C ATOM 757 CG PHE A 52 -5.584 7.213 7.917 1.00 0.00 C ATOM 758 CD1 PHE A 52 -5.682 7.949 9.102 1.00 0.00 C ATOM 759 CD2 PHE A 52 -4.313 7.037 7.356 1.00 0.00 C ATOM 760 CE1 PHE A 52 -4.555 8.484 9.700 1.00 0.00 C ATOM 761 CE2 PHE A 52 -3.189 7.574 7.957 1.00 0.00 C ATOM 762 CZ PHE A 52 -3.310 8.299 9.128 1.00 0.00 C ATOM 0 H PHE A 52 -8.814 5.968 5.882 1.00 0.00 H new ATOM 0 HA PHE A 52 -8.282 8.159 7.692 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.288 5.909 7.962 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -6.521 6.031 6.391 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -6.650 8.102 9.556 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -4.209 6.474 6.440 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -4.648 9.048 10.616 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -2.216 7.427 7.511 1.00 0.00 H new ATOM 0 HZ PHE A 52 -2.432 8.721 9.596 1.00 0.00 H new ATOM 772 N SER A 53 -7.347 8.429 4.538 1.00 0.00 N ATOM 773 CA SER A 53 -6.795 9.336 3.495 1.00 0.00 C ATOM 774 C SER A 53 -7.630 10.626 3.358 1.00 0.00 C ATOM 775 O SER A 53 -7.081 11.705 3.105 1.00 0.00 O ATOM 776 CB SER A 53 -6.721 8.615 2.132 1.00 0.00 C ATOM 777 OG SER A 53 -5.868 7.479 2.180 1.00 0.00 O ATOM 0 H SER A 53 -7.769 7.581 4.159 1.00 0.00 H new ATOM 0 HA SER A 53 -5.790 9.616 3.810 1.00 0.00 H new ATOM 0 HB2 SER A 53 -7.722 8.305 1.830 1.00 0.00 H new ATOM 0 HB3 SER A 53 -6.359 9.309 1.373 1.00 0.00 H new ATOM 0 HG SER A 53 -6.212 6.839 2.838 1.00 0.00 H new ATOM 1109 N ALA A 74 -10.659 2.881 -3.918 1.00 0.00 N ATOM 1110 CA ALA A 74 -10.657 1.715 -3.005 1.00 0.00 C ATOM 1111 C ALA A 74 -10.932 0.391 -3.759 1.00 0.00 C ATOM 1112 O ALA A 74 -11.930 0.275 -4.479 1.00 0.00 O ATOM 1113 CB ALA A 74 -11.683 1.932 -1.878 1.00 0.00 C ATOM 0 HA ALA A 74 -9.662 1.629 -2.568 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -11.677 1.071 -1.210 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -11.422 2.829 -1.316 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -12.677 2.050 -2.309 1.00 0.00 H new ATOM 1119 N GLY A 75 -10.026 -0.593 -3.584 1.00 0.00 N ATOM 1120 CA GLY A 75 -10.142 -1.905 -4.237 1.00 0.00 C ATOM 1121 C GLY A 75 -9.745 -1.901 -5.718 1.00 0.00 C ATOM 1122 O GLY A 75 -10.246 -2.716 -6.501 1.00 0.00 O ATOM 0 H GLY A 75 -9.202 -0.498 -2.991 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -9.515 -2.621 -3.705 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -11.171 -2.254 -4.148 1.00 0.00 H new ATOM 1126 N ASP A 76 -8.831 -0.986 -6.097 1.00 0.00 N ATOM 1127 CA ASP A 76 -8.310 -0.871 -7.480 1.00 0.00 C ATOM 1128 C ASP A 76 -6.753 -0.790 -7.483 1.00 0.00 C ATOM 1129 O ASP A 76 -6.183 0.263 -7.168 1.00 0.00 O ATOM 1130 CB ASP A 76 -8.921 0.386 -8.164 1.00 0.00 C ATOM 1131 CG ASP A 76 -10.430 0.260 -8.462 1.00 0.00 C ATOM 1132 OD1 ASP A 76 -11.246 0.338 -7.519 1.00 0.00 O ATOM 1133 OD2 ASP A 76 -10.804 0.118 -9.642 1.00 0.00 O ATOM 0 H ASP A 76 -8.430 -0.303 -5.454 1.00 0.00 H new ATOM 0 HA ASP A 76 -8.600 -1.761 -8.039 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -8.758 1.253 -7.523 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -8.390 0.575 -9.097 1.00 0.00 H new ATOM 1138 N ARG A 77 -6.061 -1.907 -7.827 1.00 0.00 N ATOM 1139 CA ARG A 77 -4.573 -1.927 -7.904 1.00 0.00 C ATOM 1140 C ARG A 77 -4.057 -1.442 -9.289 1.00 0.00 C ATOM 1141 O ARG A 77 -3.804 -2.232 -10.204 1.00 0.00 O ATOM 1142 CB ARG A 77 -4.025 -3.338 -7.549 1.00 0.00 C ATOM 1143 CG ARG A 77 -4.591 -4.509 -8.384 1.00 0.00 C ATOM 1144 CD ARG A 77 -4.013 -5.857 -7.942 1.00 0.00 C ATOM 1145 NE ARG A 77 -4.521 -6.981 -8.747 1.00 0.00 N ATOM 1146 CZ ARG A 77 -5.053 -8.084 -8.272 1.00 0.00 C ATOM 1147 NH1 ARG A 77 -5.281 -8.242 -7.002 1.00 0.00 N ATOM 1148 NH2 ARG A 77 -5.385 -9.024 -9.089 1.00 0.00 N ATOM 0 H ARG A 77 -6.502 -2.798 -8.054 1.00 0.00 H new ATOM 0 HA ARG A 77 -4.192 -1.222 -7.165 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -2.941 -3.325 -7.664 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -4.232 -3.533 -6.497 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -5.677 -4.531 -8.289 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -4.366 -4.345 -9.438 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -2.926 -5.824 -8.016 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -4.257 -6.026 -6.893 1.00 0.00 H new ATOM 0 HE ARG A 77 -4.454 -6.895 -9.761 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -5.046 -7.498 -6.345 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -5.695 -9.110 -6.662 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -5.234 -8.906 -10.091 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -5.799 -9.886 -8.734 1.00 0.00 H new ATOM 1162 N TRP A 78 -3.851 -0.119 -9.398 1.00 0.00 N ATOM 1163 CA TRP A 78 -3.414 0.559 -10.651 1.00 0.00 C ATOM 1164 C TRP A 78 -2.809 1.932 -10.304 1.00 0.00 C ATOM 1165 O TRP A 78 -3.495 2.781 -9.721 1.00 0.00 O ATOM 1166 CB TRP A 78 -4.590 0.769 -11.669 1.00 0.00 C ATOM 1167 CG TRP A 78 -4.986 -0.457 -12.466 1.00 0.00 C ATOM 1168 CD1 TRP A 78 -6.060 -1.285 -12.254 1.00 0.00 C ATOM 1169 CD2 TRP A 78 -4.295 -0.988 -13.607 1.00 0.00 C ATOM 1170 NE1 TRP A 78 -6.064 -2.295 -13.180 1.00 0.00 N ATOM 1171 CE2 TRP A 78 -5.000 -2.130 -14.028 1.00 0.00 C ATOM 1172 CE3 TRP A 78 -3.152 -0.599 -14.315 1.00 0.00 C ATOM 1173 CZ2 TRP A 78 -4.593 -2.897 -15.116 1.00 0.00 C ATOM 1174 CZ3 TRP A 78 -2.749 -1.357 -15.398 1.00 0.00 C ATOM 1175 CH2 TRP A 78 -3.472 -2.494 -15.793 1.00 0.00 C ATOM 0 H TRP A 78 -3.982 0.524 -8.617 1.00 0.00 H new ATOM 0 HA TRP A 78 -2.676 -0.089 -11.125 1.00 0.00 H new ATOM 0 HB2 TRP A 78 -5.463 1.123 -11.121 1.00 0.00 H new ATOM 0 HB3 TRP A 78 -4.309 1.559 -12.365 1.00 0.00 H new ATOM 0 HD1 TRP A 78 -6.794 -1.159 -11.472 1.00 0.00 H new ATOM 0 HE1 TRP A 78 -6.749 -3.049 -13.230 1.00 0.00 H new ATOM 0 HE3 TRP A 78 -2.595 0.278 -14.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 78 -5.141 -3.778 -15.416 1.00 0.00 H new ATOM 0 HZ3 TRP A 78 -1.865 -1.071 -15.949 1.00 0.00 H new ATOM 0 HH2 TRP A 78 -3.138 -3.063 -16.648 1.00 0.00 H new ATOM 1186 N CYS A 79 -1.521 2.124 -10.660 1.00 0.00 N ATOM 1187 CA CYS A 79 -0.781 3.400 -10.463 1.00 0.00 C ATOM 1188 C CYS A 79 -0.736 3.859 -8.976 1.00 0.00 C ATOM 1189 O CYS A 79 -0.488 5.039 -8.694 1.00 0.00 O ATOM 1190 CB CYS A 79 -1.371 4.505 -11.380 1.00 0.00 C ATOM 1191 SG CYS A 79 -1.295 4.106 -13.143 1.00 0.00 S ATOM 0 H CYS A 79 -0.956 1.395 -11.096 1.00 0.00 H new ATOM 0 HA CYS A 79 0.256 3.218 -10.747 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -2.410 4.680 -11.101 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -0.833 5.436 -11.204 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.810 5.081 -13.831 1.00 0.00 H new ATOM 1197 N LEU A 80 -0.954 2.911 -8.039 1.00 0.00 N ATOM 1198 CA LEU A 80 -0.894 3.180 -6.591 1.00 0.00 C ATOM 1199 C LEU A 80 0.566 3.492 -6.203 1.00 0.00 C ATOM 1200 O LEU A 80 1.448 2.636 -6.359 1.00 0.00 O ATOM 1201 CB LEU A 80 -1.479 1.963 -5.777 1.00 0.00 C ATOM 1202 CG LEU A 80 -1.641 2.100 -4.204 1.00 0.00 C ATOM 1203 CD1 LEU A 80 -0.314 1.948 -3.429 1.00 0.00 C ATOM 1204 CD2 LEU A 80 -2.353 3.408 -3.814 1.00 0.00 C ATOM 0 H LEU A 80 -1.176 1.942 -8.267 1.00 0.00 H new ATOM 0 HA LEU A 80 -1.509 4.045 -6.344 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -2.460 1.731 -6.191 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -0.840 1.101 -5.969 1.00 0.00 H new ATOM 0 HG LEU A 80 -2.270 1.261 -3.907 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.503 2.053 -2.361 1.00 0.00 H new ATOM 0 HD12 LEU A 80 0.112 0.965 -3.627 1.00 0.00 H new ATOM 0 HD13 LEU A 80 0.386 2.719 -3.752 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -2.444 3.463 -2.729 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -1.774 4.259 -4.173 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -3.346 3.430 -4.263 1.00 0.00 H new ATOM 1216 N CYS A 81 0.805 4.735 -5.738 1.00 0.00 N ATOM 1217 CA CYS A 81 2.132 5.174 -5.274 1.00 0.00 C ATOM 1218 C CYS A 81 2.546 4.343 -4.046 1.00 0.00 C ATOM 1219 O CYS A 81 1.890 4.418 -2.996 1.00 0.00 O ATOM 1220 CB CYS A 81 2.114 6.681 -4.915 1.00 0.00 C ATOM 1221 SG CYS A 81 1.480 7.753 -6.230 1.00 0.00 S ATOM 0 H CYS A 81 0.087 5.457 -5.675 1.00 0.00 H new ATOM 0 HA CYS A 81 2.855 5.023 -6.076 1.00 0.00 H new ATOM 0 HB2 CYS A 81 1.505 6.822 -4.022 1.00 0.00 H new ATOM 0 HB3 CYS A 81 3.127 6.995 -4.663 1.00 0.00 H new ATOM 0 HG CYS A 81 1.504 8.990 -5.831 1.00 0.00 H new ATOM 1227 N ALA A 82 3.618 3.541 -4.207 1.00 0.00 N ATOM 1228 CA ALA A 82 4.118 2.613 -3.165 1.00 0.00 C ATOM 1229 C ALA A 82 4.341 3.312 -1.798 1.00 0.00 C ATOM 1230 O ALA A 82 4.073 2.734 -0.754 1.00 0.00 O ATOM 1231 CB ALA A 82 5.411 1.941 -3.652 1.00 0.00 C ATOM 0 H ALA A 82 4.166 3.517 -5.067 1.00 0.00 H new ATOM 0 HA ALA A 82 3.351 1.856 -3.001 1.00 0.00 H new ATOM 0 HB1 ALA A 82 5.778 1.259 -2.885 1.00 0.00 H new ATOM 0 HB2 ALA A 82 5.209 1.384 -4.567 1.00 0.00 H new ATOM 0 HB3 ALA A 82 6.165 2.703 -3.850 1.00 0.00 H new ATOM 1237 N SER A 83 4.785 4.578 -1.839 1.00 0.00 N ATOM 1238 CA SER A 83 5.017 5.412 -0.634 1.00 0.00 C ATOM 1239 C SER A 83 3.740 5.564 0.247 1.00 0.00 C ATOM 1240 O SER A 83 3.840 5.627 1.474 1.00 0.00 O ATOM 1241 CB SER A 83 5.543 6.806 -1.056 1.00 0.00 C ATOM 1242 OG SER A 83 6.740 6.703 -1.819 1.00 0.00 O ATOM 0 H SER A 83 4.997 5.061 -2.712 1.00 0.00 H new ATOM 0 HA SER A 83 5.763 4.901 -0.025 1.00 0.00 H new ATOM 0 HB2 SER A 83 4.781 7.322 -1.640 1.00 0.00 H new ATOM 0 HB3 SER A 83 5.727 7.411 -0.168 1.00 0.00 H new ATOM 0 HG SER A 83 7.045 7.599 -2.071 1.00 0.00 H new ATOM 1248 N ARG A 84 2.543 5.628 -0.382 1.00 0.00 N ATOM 1249 CA ARG A 84 1.253 5.729 0.354 1.00 0.00 C ATOM 1250 C ARG A 84 0.842 4.375 1.007 1.00 0.00 C ATOM 1251 O ARG A 84 0.137 4.355 2.019 1.00 0.00 O ATOM 1252 CB ARG A 84 0.108 6.298 -0.544 1.00 0.00 C ATOM 1253 CG ARG A 84 -0.980 7.030 0.277 1.00 0.00 C ATOM 1254 CD ARG A 84 -2.071 7.716 -0.567 1.00 0.00 C ATOM 1255 NE ARG A 84 -2.851 8.655 0.263 1.00 0.00 N ATOM 1256 CZ ARG A 84 -3.854 9.404 -0.133 1.00 0.00 C ATOM 1257 NH1 ARG A 84 -4.408 9.252 -1.297 1.00 0.00 N ATOM 1258 NH2 ARG A 84 -4.325 10.298 0.671 1.00 0.00 N ATOM 0 H ARG A 84 2.440 5.612 -1.397 1.00 0.00 H new ATOM 0 HA ARG A 84 1.415 6.441 1.163 1.00 0.00 H new ATOM 0 HB2 ARG A 84 0.532 6.987 -1.275 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -0.350 5.482 -1.103 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -1.455 6.313 0.946 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -0.499 7.781 0.904 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -1.613 8.251 -1.399 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -2.733 6.964 -0.997 1.00 0.00 H new ATOM 0 HE ARG A 84 -2.583 8.730 1.244 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -4.066 8.534 -1.935 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -5.186 9.851 -1.574 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -3.918 10.414 1.599 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -5.104 10.888 0.378 1.00 0.00 H new ATOM 1272 N TRP A 85 1.251 3.251 0.396 1.00 0.00 N ATOM 1273 CA TRP A 85 1.126 1.909 1.021 1.00 0.00 C ATOM 1274 C TRP A 85 2.091 1.819 2.252 1.00 0.00 C ATOM 1275 O TRP A 85 1.647 1.523 3.369 1.00 0.00 O ATOM 1276 CB TRP A 85 1.354 0.820 -0.072 1.00 0.00 C ATOM 1277 CG TRP A 85 1.464 -0.637 0.380 1.00 0.00 C ATOM 1278 CD1 TRP A 85 2.146 -1.612 -0.286 1.00 0.00 C ATOM 1279 CD2 TRP A 85 0.906 -1.300 1.554 1.00 0.00 C ATOM 1280 NE1 TRP A 85 2.092 -2.791 0.401 1.00 0.00 N ATOM 1281 CE2 TRP A 85 1.353 -2.625 1.527 1.00 0.00 C ATOM 1282 CE3 TRP A 85 0.106 -0.912 2.626 1.00 0.00 C ATOM 1283 CZ2 TRP A 85 1.031 -3.549 2.516 1.00 0.00 C ATOM 1284 CZ3 TRP A 85 -0.204 -1.826 3.596 1.00 0.00 C ATOM 1285 CH2 TRP A 85 0.262 -3.128 3.541 1.00 0.00 C ATOM 0 H TRP A 85 1.673 3.238 -0.533 1.00 0.00 H new ATOM 0 HA TRP A 85 0.126 1.735 1.418 1.00 0.00 H new ATOM 0 HB2 TRP A 85 0.534 0.887 -0.787 1.00 0.00 H new ATOM 0 HB3 TRP A 85 2.267 1.073 -0.610 1.00 0.00 H new ATOM 0 HD1 TRP A 85 2.658 -1.471 -1.226 1.00 0.00 H new ATOM 0 HE1 TRP A 85 2.538 -3.662 0.112 1.00 0.00 H new ATOM 0 HE3 TRP A 85 -0.266 0.100 2.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 85 1.385 -4.568 2.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 85 -0.827 -1.524 4.425 1.00 0.00 H new ATOM 0 HH2 TRP A 85 0.006 -3.818 4.331 1.00 0.00 H new ATOM 1296 N GLN A 86 3.381 2.155 2.049 1.00 0.00 N ATOM 1297 CA GLN A 86 4.387 2.294 3.143 1.00 0.00 C ATOM 1298 C GLN A 86 3.883 3.198 4.320 1.00 0.00 C ATOM 1299 O GLN A 86 4.168 2.931 5.494 1.00 0.00 O ATOM 1300 CB GLN A 86 5.710 2.843 2.543 1.00 0.00 C ATOM 1301 CG GLN A 86 6.938 2.889 3.486 1.00 0.00 C ATOM 1302 CD GLN A 86 7.191 1.602 4.278 1.00 0.00 C ATOM 1303 OE1 GLN A 86 7.891 0.710 3.825 1.00 0.00 O ATOM 1304 NE2 GLN A 86 6.643 1.505 5.474 1.00 0.00 N ATOM 0 H GLN A 86 3.764 2.340 1.122 1.00 0.00 H new ATOM 0 HA GLN A 86 4.556 1.308 3.577 1.00 0.00 H new ATOM 0 HB2 GLN A 86 5.969 2.234 1.677 1.00 0.00 H new ATOM 0 HB3 GLN A 86 5.524 3.853 2.178 1.00 0.00 H new ATOM 0 HG2 GLN A 86 7.825 3.114 2.893 1.00 0.00 H new ATOM 0 HG3 GLN A 86 6.807 3.712 4.189 1.00 0.00 H new ATOM 0 HE21 GLN A 86 6.062 2.263 5.832 1.00 0.00 H new ATOM 0 HE22 GLN A 86 6.801 0.672 6.041 1.00 0.00 H new ATOM 1313 N GLU A 87 3.106 4.251 3.974 1.00 0.00 N ATOM 1314 CA GLU A 87 2.482 5.183 4.956 1.00 0.00 C ATOM 1315 C GLU A 87 1.599 4.430 5.994 1.00 0.00 C ATOM 1316 O GLU A 87 1.658 4.714 7.194 1.00 0.00 O ATOM 1317 CB GLU A 87 1.603 6.226 4.208 1.00 0.00 C ATOM 1318 CG GLU A 87 0.954 7.308 5.102 1.00 0.00 C ATOM 1319 CD GLU A 87 -0.246 8.020 4.447 1.00 0.00 C ATOM 1320 OE1 GLU A 87 -0.070 8.666 3.388 1.00 0.00 O ATOM 1321 OE2 GLU A 87 -1.370 7.951 5.002 1.00 0.00 O ATOM 0 H GLU A 87 2.891 4.483 3.004 1.00 0.00 H new ATOM 0 HA GLU A 87 3.291 5.680 5.492 1.00 0.00 H new ATOM 0 HB2 GLU A 87 2.217 6.721 3.455 1.00 0.00 H new ATOM 0 HB3 GLU A 87 0.813 5.696 3.676 1.00 0.00 H new ATOM 0 HG2 GLU A 87 0.626 6.847 6.034 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.708 8.051 5.362 1.00 0.00 H new ATOM 1328 N ALA A 88 0.791 3.473 5.496 1.00 0.00 N ATOM 1329 CA ALA A 88 -0.182 2.701 6.313 1.00 0.00 C ATOM 1330 C ALA A 88 0.497 1.776 7.353 1.00 0.00 C ATOM 1331 O ALA A 88 -0.028 1.600 8.457 1.00 0.00 O ATOM 1332 CB ALA A 88 -1.101 1.890 5.400 1.00 0.00 C ATOM 0 H ALA A 88 0.791 3.208 4.511 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.767 3.426 6.879 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -1.811 1.327 6.006 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.644 2.565 4.738 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -0.505 1.199 4.804 1.00 0.00 H new ATOM 1338 N PHE A 89 1.646 1.177 6.983 1.00 0.00 N ATOM 1339 CA PHE A 89 2.479 0.369 7.915 1.00 0.00 C ATOM 1340 C PHE A 89 2.980 1.237 9.092 1.00 0.00 C ATOM 1341 O PHE A 89 2.882 0.851 10.262 1.00 0.00 O ATOM 1342 CB PHE A 89 3.681 -0.245 7.150 1.00 0.00 C ATOM 1343 CG PHE A 89 4.686 -1.021 8.011 1.00 0.00 C ATOM 1344 CD1 PHE A 89 4.309 -2.197 8.663 1.00 0.00 C ATOM 1345 CD2 PHE A 89 6.004 -0.573 8.172 1.00 0.00 C ATOM 1346 CE1 PHE A 89 5.211 -2.896 9.447 1.00 0.00 C ATOM 1347 CE2 PHE A 89 6.904 -1.275 8.959 1.00 0.00 C ATOM 1348 CZ PHE A 89 6.508 -2.438 9.594 1.00 0.00 C ATOM 0 H PHE A 89 2.026 1.235 6.038 1.00 0.00 H new ATOM 0 HA PHE A 89 1.867 -0.436 8.321 1.00 0.00 H new ATOM 0 HB2 PHE A 89 3.296 -0.914 6.380 1.00 0.00 H new ATOM 0 HB3 PHE A 89 4.212 0.558 6.638 1.00 0.00 H new ATOM 0 HD1 PHE A 89 3.300 -2.566 8.554 1.00 0.00 H new ATOM 0 HD2 PHE A 89 6.323 0.332 7.676 1.00 0.00 H new ATOM 0 HE1 PHE A 89 4.901 -3.802 9.946 1.00 0.00 H new ATOM 0 HE2 PHE A 89 7.915 -0.913 9.076 1.00 0.00 H new ATOM 0 HZ PHE A 89 7.210 -2.988 10.204 1.00 0.00 H new ATOM 1358 N GLU A 90 3.499 2.426 8.744 1.00 0.00 N ATOM 1359 CA GLU A 90 4.035 3.414 9.710 1.00 0.00 C ATOM 1360 C GLU A 90 2.916 4.054 10.572 1.00 0.00 C ATOM 1361 O GLU A 90 3.157 4.470 11.712 1.00 0.00 O ATOM 1362 CB GLU A 90 4.821 4.500 8.928 1.00 0.00 C ATOM 1363 CG GLU A 90 6.014 3.947 8.118 1.00 0.00 C ATOM 1364 CD GLU A 90 6.696 5.015 7.253 1.00 0.00 C ATOM 1365 OE1 GLU A 90 7.603 5.717 7.753 1.00 0.00 O ATOM 1366 OE2 GLU A 90 6.315 5.171 6.073 1.00 0.00 O ATOM 0 H GLU A 90 3.561 2.737 7.775 1.00 0.00 H new ATOM 0 HA GLU A 90 4.701 2.899 10.403 1.00 0.00 H new ATOM 0 HB2 GLU A 90 4.138 5.010 8.248 1.00 0.00 H new ATOM 0 HB3 GLU A 90 5.187 5.247 9.632 1.00 0.00 H new ATOM 0 HG2 GLU A 90 6.746 3.521 8.804 1.00 0.00 H new ATOM 0 HG3 GLU A 90 5.667 3.136 7.478 1.00 0.00 H new ATOM 1373 N ALA A 91 1.695 4.131 10.007 1.00 0.00 N ATOM 1374 CA ALA A 91 0.491 4.612 10.731 1.00 0.00 C ATOM 1375 C ALA A 91 -0.072 3.520 11.675 1.00 0.00 C ATOM 1376 O ALA A 91 -0.726 3.829 12.676 1.00 0.00 O ATOM 1377 CB ALA A 91 -0.587 5.048 9.719 1.00 0.00 C ATOM 0 H ALA A 91 1.511 3.864 9.040 1.00 0.00 H new ATOM 0 HA ALA A 91 0.779 5.466 11.343 1.00 0.00 H new ATOM 0 HB1 ALA A 91 -1.468 5.400 10.255 1.00 0.00 H new ATOM 0 HB2 ALA A 91 -0.197 5.852 9.095 1.00 0.00 H new ATOM 0 HB3 ALA A 91 -0.860 4.201 9.090 1.00 0.00 H new ATOM 1383 N GLY A 92 0.201 2.243 11.335 1.00 0.00 N ATOM 1384 CA GLY A 92 -0.276 1.093 12.114 1.00 0.00 C ATOM 1385 C GLY A 92 -1.691 0.629 11.733 1.00 0.00 C ATOM 1386 O GLY A 92 -2.414 0.077 12.569 1.00 0.00 O ATOM 0 H GLY A 92 0.755 1.986 10.518 1.00 0.00 H new ATOM 0 HA2 GLY A 92 0.417 0.262 11.980 1.00 0.00 H new ATOM 0 HA3 GLY A 92 -0.262 1.352 13.173 1.00 0.00 H new ATOM 1390 N MET A 93 -2.076 0.826 10.457 1.00 0.00 N ATOM 1391 CA MET A 93 -3.405 0.409 9.933 1.00 0.00 C ATOM 1392 C MET A 93 -3.300 -0.192 8.504 1.00 0.00 C ATOM 1393 O MET A 93 -4.273 -0.173 7.737 1.00 0.00 O ATOM 1394 CB MET A 93 -4.382 1.611 9.964 1.00 0.00 C ATOM 1395 CG MET A 93 -4.016 2.787 9.044 1.00 0.00 C ATOM 1396 SD MET A 93 -5.331 4.018 8.977 1.00 0.00 S ATOM 1397 CE MET A 93 -6.704 3.033 8.363 1.00 0.00 C ATOM 0 H MET A 93 -1.483 1.275 9.759 1.00 0.00 H new ATOM 0 HA MET A 93 -3.794 -0.379 10.578 1.00 0.00 H new ATOM 0 HB2 MET A 93 -5.376 1.256 9.692 1.00 0.00 H new ATOM 0 HB3 MET A 93 -4.444 1.980 10.988 1.00 0.00 H new ATOM 0 HG2 MET A 93 -3.098 3.255 9.400 1.00 0.00 H new ATOM 0 HG3 MET A 93 -3.815 2.414 8.040 1.00 0.00 H new ATOM 0 HE1 MET A 93 -7.420 3.682 7.859 1.00 0.00 H new ATOM 0 HE2 MET A 93 -6.332 2.288 7.660 1.00 0.00 H new ATOM 0 HE3 MET A 93 -7.194 2.531 9.198 1.00 0.00 H new ATOM 1407 N ALA A 94 -2.104 -0.725 8.193 1.00 0.00 N ATOM 1408 CA ALA A 94 -1.772 -1.411 6.917 1.00 0.00 C ATOM 1409 C ALA A 94 -2.900 -2.348 6.351 1.00 0.00 C ATOM 1410 O ALA A 94 -3.238 -3.342 6.984 1.00 0.00 O ATOM 1411 CB ALA A 94 -0.466 -2.209 7.115 1.00 0.00 C ATOM 0 H ALA A 94 -1.314 -0.693 8.838 1.00 0.00 H new ATOM 0 HA ALA A 94 -1.658 -0.630 6.166 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -0.207 -2.719 6.187 1.00 0.00 H new ATOM 0 HB2 ALA A 94 0.339 -1.527 7.391 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -0.606 -2.945 7.907 1.00 0.00 H new ATOM 1417 N PRO A 95 -3.537 -1.998 5.176 1.00 0.00 N ATOM 1418 CA PRO A 95 -4.449 -2.919 4.414 1.00 0.00 C ATOM 1419 C PRO A 95 -3.766 -4.228 3.922 1.00 0.00 C ATOM 1420 O PRO A 95 -2.542 -4.288 3.847 1.00 0.00 O ATOM 1421 CB PRO A 95 -4.879 -2.057 3.189 1.00 0.00 C ATOM 1422 CG PRO A 95 -4.735 -0.659 3.669 1.00 0.00 C ATOM 1423 CD PRO A 95 -3.494 -0.661 4.537 1.00 0.00 C ATOM 0 HA PRO A 95 -5.267 -3.264 5.047 1.00 0.00 H new ATOM 0 HB2 PRO A 95 -4.246 -2.249 2.323 1.00 0.00 H new ATOM 0 HB3 PRO A 95 -5.904 -2.273 2.889 1.00 0.00 H new ATOM 0 HG2 PRO A 95 -4.630 0.035 2.835 1.00 0.00 H new ATOM 0 HG3 PRO A 95 -5.611 -0.346 4.236 1.00 0.00 H new ATOM 0 HD2 PRO A 95 -2.588 -0.525 3.946 1.00 0.00 H new ATOM 0 HD3 PRO A 95 -3.517 0.140 5.276 1.00 0.00 H new ATOM 1431 N PRO A 96 -4.548 -5.299 3.562 1.00 0.00 N ATOM 1432 CA PRO A 96 -3.982 -6.507 2.922 1.00 0.00 C ATOM 1433 C PRO A 96 -3.601 -6.233 1.440 1.00 0.00 C ATOM 1434 O PRO A 96 -4.474 -5.924 0.620 1.00 0.00 O ATOM 1435 CB PRO A 96 -5.124 -7.570 3.044 1.00 0.00 C ATOM 1436 CG PRO A 96 -6.191 -6.929 3.896 1.00 0.00 C ATOM 1437 CD PRO A 96 -6.015 -5.433 3.737 1.00 0.00 C ATOM 0 HA PRO A 96 -3.058 -6.841 3.394 1.00 0.00 H new ATOM 0 HB2 PRO A 96 -5.515 -7.838 2.063 1.00 0.00 H new ATOM 0 HB3 PRO A 96 -4.757 -8.488 3.502 1.00 0.00 H new ATOM 0 HG2 PRO A 96 -7.185 -7.240 3.575 1.00 0.00 H new ATOM 0 HG3 PRO A 96 -6.086 -7.225 4.940 1.00 0.00 H new ATOM 0 HD2 PRO A 96 -6.563 -5.049 2.877 1.00 0.00 H new ATOM 0 HD3 PRO A 96 -6.371 -4.887 4.611 1.00 0.00 H new ATOM 1445 N VAL A 97 -2.296 -6.302 1.111 1.00 0.00 N ATOM 1446 CA VAL A 97 -1.810 -6.141 -0.279 1.00 0.00 C ATOM 1447 C VAL A 97 -1.594 -7.536 -0.927 1.00 0.00 C ATOM 1448 O VAL A 97 -1.570 -8.567 -0.244 1.00 0.00 O ATOM 1449 CB VAL A 97 -0.496 -5.257 -0.331 1.00 0.00 C ATOM 1450 CG1 VAL A 97 0.749 -6.006 0.199 1.00 0.00 C ATOM 1451 CG2 VAL A 97 -0.230 -4.665 -1.742 1.00 0.00 C ATOM 0 H VAL A 97 -1.554 -6.469 1.791 1.00 0.00 H new ATOM 0 HA VAL A 97 -2.567 -5.610 -0.856 1.00 0.00 H new ATOM 0 HB VAL A 97 -0.682 -4.421 0.343 1.00 0.00 H new ATOM 0 HG11 VAL A 97 1.619 -5.353 0.140 1.00 0.00 H new ATOM 0 HG12 VAL A 97 0.584 -6.297 1.236 1.00 0.00 H new ATOM 0 HG13 VAL A 97 0.922 -6.897 -0.405 1.00 0.00 H new ATOM 0 HG21 VAL A 97 0.682 -4.068 -1.720 1.00 0.00 H new ATOM 0 HG22 VAL A 97 -0.116 -5.476 -2.461 1.00 0.00 H new ATOM 0 HG23 VAL A 97 -1.069 -4.034 -2.036 1.00 0.00 H new ATOM 1461 N VAL A 98 -1.469 -7.554 -2.253 1.00 0.00 N ATOM 1462 CA VAL A 98 -1.290 -8.786 -3.046 1.00 0.00 C ATOM 1463 C VAL A 98 0.170 -8.879 -3.586 1.00 0.00 C ATOM 1464 O VAL A 98 0.504 -8.268 -4.596 1.00 0.00 O ATOM 1465 CB VAL A 98 -2.388 -8.837 -4.190 1.00 0.00 C ATOM 1466 CG1 VAL A 98 -2.464 -7.502 -4.982 1.00 0.00 C ATOM 1467 CG2 VAL A 98 -2.196 -10.048 -5.136 1.00 0.00 C ATOM 0 H VAL A 98 -1.488 -6.707 -2.821 1.00 0.00 H new ATOM 0 HA VAL A 98 -1.435 -9.665 -2.419 1.00 0.00 H new ATOM 0 HB VAL A 98 -3.347 -8.974 -3.691 1.00 0.00 H new ATOM 0 HG11 VAL A 98 -3.228 -7.581 -5.755 1.00 0.00 H new ATOM 0 HG12 VAL A 98 -2.718 -6.689 -4.302 1.00 0.00 H new ATOM 0 HG13 VAL A 98 -1.499 -7.298 -5.445 1.00 0.00 H new ATOM 0 HG21 VAL A 98 -2.972 -10.038 -5.901 1.00 0.00 H new ATOM 0 HG22 VAL A 98 -1.217 -9.987 -5.611 1.00 0.00 H new ATOM 0 HG23 VAL A 98 -2.264 -10.972 -4.562 1.00 0.00 H new ATOM 1477 N LEU A 99 1.038 -9.636 -2.864 1.00 0.00 N ATOM 1478 CA LEU A 99 2.483 -9.832 -3.217 1.00 0.00 C ATOM 1479 C LEU A 99 2.696 -10.306 -4.684 1.00 0.00 C ATOM 1480 O LEU A 99 3.607 -9.835 -5.372 1.00 0.00 O ATOM 1481 CB LEU A 99 3.140 -10.867 -2.239 1.00 0.00 C ATOM 1482 CG LEU A 99 3.602 -10.325 -0.847 1.00 0.00 C ATOM 1483 CD1 LEU A 99 4.021 -11.483 0.092 1.00 0.00 C ATOM 1484 CD2 LEU A 99 4.743 -9.292 -0.999 1.00 0.00 C ATOM 0 H LEU A 99 0.761 -10.132 -2.017 1.00 0.00 H new ATOM 0 HA LEU A 99 2.959 -8.857 -3.119 1.00 0.00 H new ATOM 0 HB2 LEU A 99 2.428 -11.675 -2.070 1.00 0.00 H new ATOM 0 HB3 LEU A 99 4.005 -11.304 -2.738 1.00 0.00 H new ATOM 0 HG LEU A 99 2.752 -9.817 -0.391 1.00 0.00 H new ATOM 0 HD11 LEU A 99 4.337 -11.076 1.052 1.00 0.00 H new ATOM 0 HD12 LEU A 99 3.175 -12.153 0.243 1.00 0.00 H new ATOM 0 HD13 LEU A 99 4.846 -12.036 -0.358 1.00 0.00 H new ATOM 0 HD21 LEU A 99 5.043 -8.933 -0.014 1.00 0.00 H new ATOM 0 HD22 LEU A 99 5.596 -9.761 -1.489 1.00 0.00 H new ATOM 0 HD23 LEU A 99 4.396 -8.452 -1.601 1.00 0.00 H new ATOM 1496 N GLN A 100 1.834 -11.234 -5.142 1.00 0.00 N ATOM 1497 CA GLN A 100 1.932 -11.857 -6.493 1.00 0.00 C ATOM 1498 C GLN A 100 1.492 -10.901 -7.645 1.00 0.00 C ATOM 1499 O GLN A 100 1.543 -11.280 -8.817 1.00 0.00 O ATOM 1500 CB GLN A 100 1.108 -13.182 -6.512 1.00 0.00 C ATOM 1501 CG GLN A 100 -0.380 -13.018 -6.132 1.00 0.00 C ATOM 1502 CD GLN A 100 -1.151 -14.338 -6.094 1.00 0.00 C ATOM 1503 OE1 GLN A 100 -1.238 -14.992 -5.061 1.00 0.00 O ATOM 1504 NE2 GLN A 100 -1.719 -14.740 -7.213 1.00 0.00 N ATOM 0 H GLN A 100 1.047 -11.579 -4.592 1.00 0.00 H new ATOM 0 HA GLN A 100 2.984 -12.075 -6.680 1.00 0.00 H new ATOM 0 HB2 GLN A 100 1.169 -13.618 -7.509 1.00 0.00 H new ATOM 0 HB3 GLN A 100 1.569 -13.891 -5.825 1.00 0.00 H new ATOM 0 HG2 GLN A 100 -0.446 -12.540 -5.155 1.00 0.00 H new ATOM 0 HG3 GLN A 100 -0.857 -12.348 -6.847 1.00 0.00 H new ATOM 0 HE21 GLN A 100 -1.632 -14.178 -8.060 1.00 0.00 H new ATOM 0 HE22 GLN A 100 -2.246 -15.613 -7.233 1.00 0.00 H new ATOM 1513 N SER A 101 1.062 -9.671 -7.296 1.00 0.00 N ATOM 1514 CA SER A 101 0.757 -8.595 -8.282 1.00 0.00 C ATOM 1515 C SER A 101 1.606 -7.327 -8.007 1.00 0.00 C ATOM 1516 O SER A 101 1.872 -6.534 -8.919 1.00 0.00 O ATOM 1517 CB SER A 101 -0.750 -8.245 -8.253 1.00 0.00 C ATOM 1518 OG SER A 101 -1.079 -7.217 -9.181 1.00 0.00 O ATOM 0 H SER A 101 0.914 -9.389 -6.327 1.00 0.00 H new ATOM 0 HA SER A 101 1.014 -8.968 -9.274 1.00 0.00 H new ATOM 0 HB2 SER A 101 -1.333 -9.137 -8.479 1.00 0.00 H new ATOM 0 HB3 SER A 101 -1.029 -7.928 -7.248 1.00 0.00 H new ATOM 0 HG SER A 101 -2.000 -7.340 -9.492 1.00 0.00 H new ATOM 1524 N THR A 102 2.026 -7.136 -6.736 1.00 0.00 N ATOM 1525 CA THR A 102 2.855 -5.981 -6.321 1.00 0.00 C ATOM 1526 C THR A 102 4.314 -6.193 -6.771 1.00 0.00 C ATOM 1527 O THR A 102 5.054 -6.994 -6.179 1.00 0.00 O ATOM 1528 CB THR A 102 2.789 -5.733 -4.770 1.00 0.00 C ATOM 1529 OG1 THR A 102 1.413 -5.635 -4.347 1.00 0.00 O ATOM 1530 CG2 THR A 102 3.532 -4.443 -4.348 1.00 0.00 C ATOM 0 H THR A 102 1.802 -7.774 -5.973 1.00 0.00 H new ATOM 0 HA THR A 102 2.452 -5.092 -6.806 1.00 0.00 H new ATOM 0 HB THR A 102 3.280 -6.580 -4.291 1.00 0.00 H new ATOM 0 HG1 THR A 102 0.991 -6.518 -4.398 1.00 0.00 H new ATOM 0 HG21 THR A 102 3.457 -4.317 -3.268 1.00 0.00 H new ATOM 0 HG22 THR A 102 4.581 -4.518 -4.633 1.00 0.00 H new ATOM 0 HG23 THR A 102 3.082 -3.584 -4.846 1.00 0.00 H new ATOM 1538 N GLU A 103 4.698 -5.477 -7.840 1.00 0.00 N ATOM 1539 CA GLU A 103 6.025 -5.609 -8.482 1.00 0.00 C ATOM 1540 C GLU A 103 7.156 -5.132 -7.512 1.00 0.00 C ATOM 1541 O GLU A 103 6.931 -4.287 -6.641 1.00 0.00 O ATOM 1542 CB GLU A 103 6.041 -4.808 -9.842 1.00 0.00 C ATOM 1543 CG GLU A 103 6.834 -5.451 -11.016 1.00 0.00 C ATOM 1544 CD GLU A 103 8.331 -5.652 -10.740 1.00 0.00 C ATOM 1545 OE1 GLU A 103 9.047 -4.653 -10.619 1.00 0.00 O ATOM 1546 OE2 GLU A 103 8.780 -6.809 -10.568 1.00 0.00 O ATOM 0 H GLU A 103 4.097 -4.786 -8.289 1.00 0.00 H new ATOM 0 HA GLU A 103 6.215 -6.659 -8.706 1.00 0.00 H new ATOM 0 HB2 GLU A 103 5.010 -4.663 -10.165 1.00 0.00 H new ATOM 0 HB3 GLU A 103 6.457 -3.819 -9.651 1.00 0.00 H new ATOM 0 HG2 GLU A 103 6.388 -6.417 -11.252 1.00 0.00 H new ATOM 0 HG3 GLU A 103 6.722 -4.823 -11.900 1.00 0.00 H new ATOM 1553 N LYS A 104 8.359 -5.697 -7.689 1.00 0.00 N ATOM 1554 CA LYS A 104 9.570 -5.409 -6.872 1.00 0.00 C ATOM 1555 C LYS A 104 10.052 -3.937 -7.018 1.00 0.00 C ATOM 1556 O LYS A 104 10.886 -3.470 -6.229 1.00 0.00 O ATOM 1557 CB LYS A 104 10.707 -6.401 -7.257 1.00 0.00 C ATOM 1558 CG LYS A 104 10.537 -7.867 -6.758 1.00 0.00 C ATOM 1559 CD LYS A 104 9.212 -8.538 -7.213 1.00 0.00 C ATOM 1560 CE LYS A 104 9.145 -10.040 -6.888 1.00 0.00 C ATOM 1561 NZ LYS A 104 10.128 -10.815 -7.693 1.00 0.00 N ATOM 0 H LYS A 104 8.532 -6.386 -8.421 1.00 0.00 H new ATOM 0 HA LYS A 104 9.303 -5.545 -5.824 1.00 0.00 H new ATOM 0 HB2 LYS A 104 10.795 -6.417 -8.343 1.00 0.00 H new ATOM 0 HB3 LYS A 104 11.648 -6.013 -6.866 1.00 0.00 H new ATOM 0 HG2 LYS A 104 11.376 -8.462 -7.118 1.00 0.00 H new ATOM 0 HG3 LYS A 104 10.583 -7.877 -5.669 1.00 0.00 H new ATOM 0 HD2 LYS A 104 8.374 -8.032 -6.733 1.00 0.00 H new ATOM 0 HD3 LYS A 104 9.094 -8.401 -8.288 1.00 0.00 H new ATOM 0 HE2 LYS A 104 9.341 -10.193 -5.827 1.00 0.00 H new ATOM 0 HE3 LYS A 104 8.139 -10.411 -7.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 9.945 -11.832 -7.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 10.035 -10.557 -8.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 11.092 -10.598 -7.367 1.00 0.00 H new ATOM 1575 N SER A 105 9.535 -3.234 -8.050 1.00 0.00 N ATOM 1576 CA SER A 105 9.694 -1.762 -8.218 1.00 0.00 C ATOM 1577 C SER A 105 9.185 -0.997 -6.973 1.00 0.00 C ATOM 1578 O SER A 105 9.698 0.079 -6.649 1.00 0.00 O ATOM 1579 CB SER A 105 8.916 -1.264 -9.466 1.00 0.00 C ATOM 1580 OG SER A 105 9.505 -1.699 -10.684 1.00 0.00 O ATOM 0 H SER A 105 8.992 -3.669 -8.796 1.00 0.00 H new ATOM 0 HA SER A 105 10.758 -1.566 -8.347 1.00 0.00 H new ATOM 0 HB2 SER A 105 7.888 -1.622 -9.416 1.00 0.00 H new ATOM 0 HB3 SER A 105 8.876 -0.175 -9.454 1.00 0.00 H new ATOM 0 HG SER A 105 9.411 -2.671 -10.764 1.00 0.00 H new ATOM 1586 N ALA A 106 8.165 -1.571 -6.298 1.00 0.00 N ATOM 1587 CA ALA A 106 7.616 -1.040 -5.036 1.00 0.00 C ATOM 1588 C ALA A 106 8.703 -0.894 -3.948 1.00 0.00 C ATOM 1589 O ALA A 106 8.731 0.108 -3.252 1.00 0.00 O ATOM 1590 CB ALA A 106 6.474 -1.934 -4.528 1.00 0.00 C ATOM 0 H ALA A 106 7.699 -2.420 -6.617 1.00 0.00 H new ATOM 0 HA ALA A 106 7.225 -0.045 -5.247 1.00 0.00 H new ATOM 0 HB1 ALA A 106 6.081 -1.528 -3.596 1.00 0.00 H new ATOM 0 HB2 ALA A 106 5.679 -1.968 -5.273 1.00 0.00 H new ATOM 0 HB3 ALA A 106 6.851 -2.942 -4.354 1.00 0.00 H new ATOM 1596 N LEU A 107 9.614 -1.894 -3.842 1.00 0.00 N ATOM 1597 CA LEU A 107 10.709 -1.936 -2.809 1.00 0.00 C ATOM 1598 C LEU A 107 11.665 -0.714 -2.870 1.00 0.00 C ATOM 1599 O LEU A 107 12.440 -0.490 -1.938 1.00 0.00 O ATOM 1600 CB LEU A 107 11.540 -3.258 -2.929 1.00 0.00 C ATOM 1601 CG LEU A 107 10.962 -4.523 -2.215 1.00 0.00 C ATOM 1602 CD1 LEU A 107 9.537 -4.863 -2.689 1.00 0.00 C ATOM 1603 CD2 LEU A 107 11.904 -5.741 -2.394 1.00 0.00 C ATOM 0 H LEU A 107 9.620 -2.701 -4.466 1.00 0.00 H new ATOM 0 HA LEU A 107 10.204 -1.901 -1.844 1.00 0.00 H new ATOM 0 HB2 LEU A 107 11.658 -3.490 -3.988 1.00 0.00 H new ATOM 0 HB3 LEU A 107 12.537 -3.069 -2.531 1.00 0.00 H new ATOM 0 HG LEU A 107 10.899 -4.285 -1.153 1.00 0.00 H new ATOM 0 HD11 LEU A 107 9.180 -5.749 -2.164 1.00 0.00 H new ATOM 0 HD12 LEU A 107 8.874 -4.024 -2.478 1.00 0.00 H new ATOM 0 HD13 LEU A 107 9.547 -5.057 -3.762 1.00 0.00 H new ATOM 0 HD21 LEU A 107 11.479 -6.608 -1.888 1.00 0.00 H new ATOM 0 HD22 LEU A 107 12.017 -5.960 -3.456 1.00 0.00 H new ATOM 0 HD23 LEU A 107 12.879 -5.513 -1.965 1.00 0.00 H new ATOM 1615 N ARG A 108 11.603 0.061 -3.962 1.00 0.00 N ATOM 1616 CA ARG A 108 12.465 1.252 -4.171 1.00 0.00 C ATOM 1617 C ARG A 108 11.845 2.520 -3.533 1.00 0.00 C ATOM 1618 O ARG A 108 12.484 3.567 -3.466 1.00 0.00 O ATOM 1619 CB ARG A 108 12.695 1.446 -5.690 1.00 0.00 C ATOM 1620 CG ARG A 108 13.396 0.241 -6.356 1.00 0.00 C ATOM 1621 CD ARG A 108 13.632 0.428 -7.864 1.00 0.00 C ATOM 1622 NE ARG A 108 14.454 -0.672 -8.429 1.00 0.00 N ATOM 1623 CZ ARG A 108 15.383 -0.539 -9.356 1.00 0.00 C ATOM 1624 NH1 ARG A 108 15.639 0.605 -9.903 1.00 0.00 N ATOM 1625 NH2 ARG A 108 16.068 -1.564 -9.730 1.00 0.00 N ATOM 0 H ARG A 108 10.956 -0.113 -4.731 1.00 0.00 H new ATOM 0 HA ARG A 108 13.423 1.089 -3.678 1.00 0.00 H new ATOM 0 HB2 ARG A 108 11.735 1.615 -6.178 1.00 0.00 H new ATOM 0 HB3 ARG A 108 13.296 2.341 -5.849 1.00 0.00 H new ATOM 0 HG2 ARG A 108 14.354 0.070 -5.864 1.00 0.00 H new ATOM 0 HG3 ARG A 108 12.793 -0.653 -6.198 1.00 0.00 H new ATOM 0 HD2 ARG A 108 12.673 0.469 -8.381 1.00 0.00 H new ATOM 0 HD3 ARG A 108 14.129 1.382 -8.040 1.00 0.00 H new ATOM 0 HE ARG A 108 14.286 -1.612 -8.069 1.00 0.00 H new ATOM 0 HH11 ARG A 108 15.117 1.434 -9.620 1.00 0.00 H new ATOM 0 HH12 ARG A 108 16.363 0.678 -10.618 1.00 0.00 H new ATOM 0 HH21 ARG A 108 15.892 -2.476 -9.309 1.00 0.00 H new ATOM 0 HH22 ARG A 108 16.787 -1.463 -10.447 1.00 0.00 H new ATOM 1639 N TYR A 109 10.587 2.393 -3.072 1.00 0.00 N ATOM 1640 CA TYR A 109 9.808 3.476 -2.434 1.00 0.00 C ATOM 1641 C TYR A 109 9.352 3.017 -1.020 1.00 0.00 C ATOM 1642 O TYR A 109 9.443 3.776 -0.054 1.00 0.00 O ATOM 1643 CB TYR A 109 8.587 3.842 -3.327 1.00 0.00 C ATOM 1644 CG TYR A 109 8.956 4.177 -4.793 1.00 0.00 C ATOM 1645 CD1 TYR A 109 9.154 3.159 -5.740 1.00 0.00 C ATOM 1646 CD2 TYR A 109 9.133 5.496 -5.221 1.00 0.00 C ATOM 1647 CE1 TYR A 109 9.508 3.448 -7.046 1.00 0.00 C ATOM 1648 CE2 TYR A 109 9.482 5.787 -6.529 1.00 0.00 C ATOM 1649 CZ TYR A 109 9.673 4.759 -7.435 1.00 0.00 C ATOM 1650 OH TYR A 109 10.033 5.044 -8.737 1.00 0.00 O ATOM 0 H TYR A 109 10.070 1.516 -3.133 1.00 0.00 H new ATOM 0 HA TYR A 109 10.427 4.367 -2.326 1.00 0.00 H new ATOM 0 HB2 TYR A 109 7.884 3.009 -3.322 1.00 0.00 H new ATOM 0 HB3 TYR A 109 8.072 4.697 -2.888 1.00 0.00 H new ATOM 0 HD1 TYR A 109 9.027 2.129 -5.443 1.00 0.00 H new ATOM 0 HD2 TYR A 109 8.995 6.304 -4.518 1.00 0.00 H new ATOM 0 HE1 TYR A 109 9.654 2.649 -7.758 1.00 0.00 H new ATOM 0 HE2 TYR A 109 9.605 6.814 -6.841 1.00 0.00 H new ATOM 0 HH TYR A 109 10.108 6.015 -8.851 1.00 0.00 H new ATOM 1660 N VAL A 110 8.835 1.764 -0.926 1.00 0.00 N ATOM 1661 CA VAL A 110 8.596 1.064 0.369 1.00 0.00 C ATOM 1662 C VAL A 110 9.874 0.325 0.866 1.00 0.00 C ATOM 1663 O VAL A 110 10.985 0.537 0.378 1.00 0.00 O ATOM 1664 CB VAL A 110 7.432 -0.027 0.288 1.00 0.00 C ATOM 1665 CG1 VAL A 110 6.128 0.506 -0.255 1.00 0.00 C ATOM 1666 CG2 VAL A 110 7.829 -1.271 -0.517 1.00 0.00 C ATOM 0 H VAL A 110 8.572 1.210 -1.741 1.00 0.00 H new ATOM 0 HA VAL A 110 8.306 1.856 1.060 1.00 0.00 H new ATOM 0 HB VAL A 110 7.277 -0.308 1.330 1.00 0.00 H new ATOM 0 HG11 VAL A 110 5.389 -0.295 -0.278 1.00 0.00 H new ATOM 0 HG12 VAL A 110 5.769 1.312 0.385 1.00 0.00 H new ATOM 0 HG13 VAL A 110 6.283 0.887 -1.265 1.00 0.00 H new ATOM 0 HG21 VAL A 110 6.996 -1.974 -0.535 1.00 0.00 H new ATOM 0 HG22 VAL A 110 8.080 -0.980 -1.537 1.00 0.00 H new ATOM 0 HG23 VAL A 110 8.694 -1.745 -0.052 1.00 0.00 H new ATOM 1676 N SER A 111 9.661 -0.525 1.876 1.00 0.00 N ATOM 1677 CA SER A 111 10.522 -1.665 2.206 1.00 0.00 C ATOM 1678 C SER A 111 9.725 -2.966 1.988 1.00 0.00 C ATOM 1679 O SER A 111 8.497 -2.962 2.105 1.00 0.00 O ATOM 1680 CB SER A 111 10.972 -1.554 3.657 1.00 0.00 C ATOM 1681 OG SER A 111 11.778 -2.649 4.050 1.00 0.00 O ATOM 0 H SER A 111 8.862 -0.436 2.504 1.00 0.00 H new ATOM 0 HA SER A 111 11.405 -1.672 1.567 1.00 0.00 H new ATOM 0 HB2 SER A 111 11.529 -0.627 3.793 1.00 0.00 H new ATOM 0 HB3 SER A 111 10.097 -1.498 4.304 1.00 0.00 H new ATOM 0 HG SER A 111 12.047 -2.538 4.986 1.00 0.00 H new ATOM 1687 N LEU A 112 10.418 -4.062 1.648 1.00 0.00 N ATOM 1688 CA LEU A 112 9.800 -5.414 1.539 1.00 0.00 C ATOM 1689 C LEU A 112 8.936 -5.752 2.788 1.00 0.00 C ATOM 1690 O LEU A 112 7.850 -6.329 2.670 1.00 0.00 O ATOM 1691 CB LEU A 112 10.924 -6.473 1.303 1.00 0.00 C ATOM 1692 CG LEU A 112 10.545 -8.009 1.395 1.00 0.00 C ATOM 1693 CD1 LEU A 112 11.394 -8.863 0.429 1.00 0.00 C ATOM 1694 CD2 LEU A 112 10.698 -8.555 2.845 1.00 0.00 C ATOM 0 H LEU A 112 11.416 -4.049 1.440 1.00 0.00 H new ATOM 0 HA LEU A 112 9.120 -5.428 0.687 1.00 0.00 H new ATOM 0 HB2 LEU A 112 11.346 -6.294 0.314 1.00 0.00 H new ATOM 0 HB3 LEU A 112 11.716 -6.283 2.027 1.00 0.00 H new ATOM 0 HG LEU A 112 9.498 -8.086 1.103 1.00 0.00 H new ATOM 0 HD11 LEU A 112 11.106 -9.910 0.520 1.00 0.00 H new ATOM 0 HD12 LEU A 112 11.227 -8.529 -0.595 1.00 0.00 H new ATOM 0 HD13 LEU A 112 12.449 -8.754 0.679 1.00 0.00 H new ATOM 0 HD21 LEU A 112 10.429 -9.611 2.866 1.00 0.00 H new ATOM 0 HD22 LEU A 112 11.731 -8.437 3.171 1.00 0.00 H new ATOM 0 HD23 LEU A 112 10.041 -8.000 3.514 1.00 0.00 H new ATOM 1706 N ALA A 113 9.440 -5.351 3.973 1.00 0.00 N ATOM 1707 CA ALA A 113 8.773 -5.573 5.280 1.00 0.00 C ATOM 1708 C ALA A 113 7.342 -4.978 5.346 1.00 0.00 C ATOM 1709 O ALA A 113 6.490 -5.526 6.041 1.00 0.00 O ATOM 1710 CB ALA A 113 9.642 -4.990 6.398 1.00 0.00 C ATOM 0 H ALA A 113 10.330 -4.859 4.054 1.00 0.00 H new ATOM 0 HA ALA A 113 8.662 -6.650 5.407 1.00 0.00 H new ATOM 0 HB1 ALA A 113 9.155 -5.152 7.359 1.00 0.00 H new ATOM 0 HB2 ALA A 113 10.615 -5.482 6.397 1.00 0.00 H new ATOM 0 HB3 ALA A 113 9.776 -3.921 6.234 1.00 0.00 H new ATOM 1716 N ASP A 114 7.098 -3.863 4.622 1.00 0.00 N ATOM 1717 CA ASP A 114 5.760 -3.239 4.528 1.00 0.00 C ATOM 1718 C ASP A 114 4.755 -4.182 3.825 1.00 0.00 C ATOM 1719 O ASP A 114 3.641 -4.400 4.320 1.00 0.00 O ATOM 1720 CB ASP A 114 5.888 -1.884 3.781 1.00 0.00 C ATOM 1721 CG ASP A 114 4.557 -1.310 3.260 1.00 0.00 C ATOM 1722 OD1 ASP A 114 3.662 -1.013 4.075 1.00 0.00 O ATOM 1723 OD2 ASP A 114 4.420 -1.134 2.037 1.00 0.00 O ATOM 0 H ASP A 114 7.818 -3.374 4.090 1.00 0.00 H new ATOM 0 HA ASP A 114 5.372 -3.057 5.530 1.00 0.00 H new ATOM 0 HB2 ASP A 114 6.344 -1.156 4.452 1.00 0.00 H new ATOM 0 HB3 ASP A 114 6.568 -2.011 2.939 1.00 0.00 H new ATOM 1728 N LEU A 115 5.194 -4.773 2.695 1.00 0.00 N ATOM 1729 CA LEU A 115 4.332 -5.633 1.856 1.00 0.00 C ATOM 1730 C LEU A 115 3.957 -6.913 2.631 1.00 0.00 C ATOM 1731 O LEU A 115 2.789 -7.275 2.758 1.00 0.00 O ATOM 1732 CB LEU A 115 5.048 -6.029 0.522 1.00 0.00 C ATOM 1733 CG LEU A 115 5.811 -4.910 -0.270 1.00 0.00 C ATOM 1734 CD1 LEU A 115 6.127 -5.349 -1.708 1.00 0.00 C ATOM 1735 CD2 LEU A 115 5.051 -3.590 -0.285 1.00 0.00 C ATOM 0 H LEU A 115 6.145 -4.670 2.341 1.00 0.00 H new ATOM 0 HA LEU A 115 3.433 -5.068 1.611 1.00 0.00 H new ATOM 0 HB2 LEU A 115 5.761 -6.821 0.749 1.00 0.00 H new ATOM 0 HB3 LEU A 115 4.298 -6.456 -0.144 1.00 0.00 H new ATOM 0 HG LEU A 115 6.750 -4.751 0.261 1.00 0.00 H new ATOM 0 HD11 LEU A 115 6.656 -4.548 -2.225 1.00 0.00 H new ATOM 0 HD12 LEU A 115 6.752 -6.242 -1.687 1.00 0.00 H new ATOM 0 HD13 LEU A 115 5.198 -5.569 -2.234 1.00 0.00 H new ATOM 0 HD21 LEU A 115 5.621 -2.849 -0.845 1.00 0.00 H new ATOM 0 HD22 LEU A 115 4.080 -3.735 -0.758 1.00 0.00 H new ATOM 0 HD23 LEU A 115 4.908 -3.241 0.738 1.00 0.00 H new ATOM 1747 N GLN A 116 4.995 -7.533 3.202 1.00 0.00 N ATOM 1748 CA GLN A 116 4.920 -8.844 3.880 1.00 0.00 C ATOM 1749 C GLN A 116 4.226 -8.751 5.263 1.00 0.00 C ATOM 1750 O GLN A 116 3.687 -9.745 5.760 1.00 0.00 O ATOM 1751 CB GLN A 116 6.361 -9.385 4.017 1.00 0.00 C ATOM 1752 CG GLN A 116 7.140 -9.464 2.670 1.00 0.00 C ATOM 1753 CD GLN A 116 7.107 -10.830 1.973 1.00 0.00 C ATOM 1754 OE1 GLN A 116 6.987 -11.877 2.606 1.00 0.00 O ATOM 1755 NE2 GLN A 116 7.265 -10.827 0.662 1.00 0.00 N ATOM 0 H GLN A 116 5.934 -7.134 3.209 1.00 0.00 H new ATOM 0 HA GLN A 116 4.310 -9.524 3.285 1.00 0.00 H new ATOM 0 HB2 GLN A 116 6.913 -8.747 4.707 1.00 0.00 H new ATOM 0 HB3 GLN A 116 6.324 -10.379 4.462 1.00 0.00 H new ATOM 0 HG2 GLN A 116 6.732 -8.717 1.989 1.00 0.00 H new ATOM 0 HG3 GLN A 116 8.180 -9.193 2.854 1.00 0.00 H new ATOM 0 HE21 GLN A 116 7.362 -9.943 0.162 1.00 0.00 H new ATOM 0 HE22 GLN A 116 7.290 -11.708 0.149 1.00 0.00 H new ATOM 1764 N ALA A 117 4.267 -7.548 5.873 1.00 0.00 N ATOM 1765 CA ALA A 117 3.553 -7.243 7.149 1.00 0.00 C ATOM 1766 C ALA A 117 2.036 -7.548 7.073 1.00 0.00 C ATOM 1767 O ALA A 117 1.420 -7.955 8.067 1.00 0.00 O ATOM 1768 CB ALA A 117 3.749 -5.767 7.533 1.00 0.00 C ATOM 0 H ALA A 117 4.793 -6.756 5.503 1.00 0.00 H new ATOM 0 HA ALA A 117 3.987 -7.893 7.909 1.00 0.00 H new ATOM 0 HB1 ALA A 117 3.223 -5.561 8.465 1.00 0.00 H new ATOM 0 HB2 ALA A 117 4.812 -5.563 7.664 1.00 0.00 H new ATOM 0 HB3 ALA A 117 3.352 -5.130 6.743 1.00 0.00 H new ATOM 1774 N HIS A 118 1.441 -7.340 5.882 1.00 0.00 N ATOM 1775 CA HIS A 118 -0.004 -7.574 5.647 1.00 0.00 C ATOM 1776 C HIS A 118 -0.249 -8.327 4.317 1.00 0.00 C ATOM 1777 O HIS A 118 -1.283 -8.145 3.663 1.00 0.00 O ATOM 1778 CB HIS A 118 -0.782 -6.221 5.714 1.00 0.00 C ATOM 1779 CG HIS A 118 -1.750 -6.148 6.866 1.00 0.00 C ATOM 1780 ND1 HIS A 118 -1.392 -5.708 8.122 1.00 0.00 N ATOM 1781 CD2 HIS A 118 -3.062 -6.482 6.951 1.00 0.00 C ATOM 1782 CE1 HIS A 118 -2.431 -5.779 8.926 1.00 0.00 C ATOM 1783 NE2 HIS A 118 -3.460 -6.238 8.240 1.00 0.00 N ATOM 0 H HIS A 118 1.942 -7.007 5.058 1.00 0.00 H new ATOM 0 HA HIS A 118 -0.387 -8.220 6.437 1.00 0.00 H new ATOM 0 HB2 HIS A 118 -0.067 -5.402 5.796 1.00 0.00 H new ATOM 0 HB3 HIS A 118 -1.326 -6.076 4.781 1.00 0.00 H new ATOM 0 HD2 HIS A 118 -3.678 -6.868 6.152 1.00 0.00 H new ATOM 0 HE1 HIS A 118 -2.440 -5.507 9.971 1.00 0.00 H new ATOM 0 HE2 HIS A 118 -4.399 -6.387 8.609 1.00 0.00 H new ATOM 1792 N ALA A 119 0.688 -9.216 3.967 1.00 0.00 N ATOM 1793 CA ALA A 119 0.537 -10.146 2.828 1.00 0.00 C ATOM 1794 C ALA A 119 1.342 -11.433 3.084 1.00 0.00 C ATOM 1795 O ALA A 119 2.526 -11.378 3.437 1.00 0.00 O ATOM 1796 CB ALA A 119 0.969 -9.487 1.512 1.00 0.00 C ATOM 0 H ALA A 119 1.574 -9.316 4.462 1.00 0.00 H new ATOM 0 HA ALA A 119 -0.518 -10.405 2.736 1.00 0.00 H new ATOM 0 HB1 ALA A 119 0.847 -10.196 0.693 1.00 0.00 H new ATOM 0 HB2 ALA A 119 0.353 -8.607 1.326 1.00 0.00 H new ATOM 0 HB3 ALA A 119 2.015 -9.189 1.581 1.00 0.00 H new