USER MOD reduce.3.24.130724 H: found=0, std=0, add=444, rem=0, adj=16 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 -140:sc= 0 USER MOD Single : A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl -149:sc= -0.0965 (180deg=-1.07) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.179 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 79 CYS SG : rot 44:sc= -0.153 USER MOD Single : A 81 CYS SG : rot 180:sc= -0.308 USER MOD Single : A 83 SER OG : rot 180:sc= 0.633 USER MOD Single : A 86 GLN : amide:sc= -0.906 K(o=-0.91,f=-3.1!) USER MOD Single : A 93 MET CE :methyl -173:sc= 0 (180deg=-0.0748) USER MOD Single : A 100 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 101 SER OG : rot 180:sc= 0 USER MOD Single : A 102 THR OG1 : rot 74:sc= 1.1 USER MOD Single : A 104 LYS NZ :NH3+ -175:sc= 0.184 (180deg=0.174) USER MOD Single : A 105 SER OG : rot -155:sc= 0.303 USER MOD Single : A 109 TYR OH : rot 180:sc= 0 USER MOD Single : A 111 SER OG : rot 180:sc= 0.00754 USER MOD Single : A 116 GLN : amide:sc= -0.657 X(o=-0.66,f=-0.74) USER MOD Single : A 118 HIS :FLIP no HE2:sc= 0.0741 F(o=-0.63,f=0.074) USER MOD ----------------------------------------------------------------- ATOM 567 N THR A 40 7.535 0.644 -11.449 1.00 0.00 N ATOM 568 CA THR A 40 6.300 -0.168 -11.510 1.00 0.00 C ATOM 569 C THR A 40 5.801 -0.539 -10.089 1.00 0.00 C ATOM 570 O THR A 40 6.360 -1.422 -9.419 1.00 0.00 O ATOM 571 CB THR A 40 6.548 -1.476 -12.347 1.00 0.00 C ATOM 572 OG1 THR A 40 7.645 -2.211 -11.786 1.00 0.00 O ATOM 573 CG2 THR A 40 6.875 -1.182 -13.819 1.00 0.00 C ATOM 0 HA THR A 40 5.531 0.431 -11.998 1.00 0.00 H new ATOM 0 HB THR A 40 5.624 -2.052 -12.308 1.00 0.00 H new ATOM 0 HG1 THR A 40 8.195 -2.579 -12.508 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.037 -2.120 -14.350 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.044 -0.645 -14.276 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.777 -0.572 -13.877 1.00 0.00 H new ATOM 581 N VAL A 41 4.757 0.181 -9.620 1.00 0.00 N ATOM 582 CA VAL A 41 4.094 -0.092 -8.324 1.00 0.00 C ATOM 583 C VAL A 41 2.579 -0.329 -8.540 1.00 0.00 C ATOM 584 O VAL A 41 1.816 0.625 -8.754 1.00 0.00 O ATOM 585 CB VAL A 41 4.279 1.082 -7.284 1.00 0.00 C ATOM 586 CG1 VAL A 41 3.701 0.672 -5.898 1.00 0.00 C ATOM 587 CG2 VAL A 41 5.758 1.543 -7.172 1.00 0.00 C ATOM 0 H VAL A 41 4.351 0.967 -10.128 1.00 0.00 H new ATOM 0 HA VAL A 41 4.570 -0.983 -7.915 1.00 0.00 H new ATOM 0 HB VAL A 41 3.718 1.941 -7.652 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.835 1.491 -5.191 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.639 0.450 -5.998 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.224 -0.212 -5.533 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.833 2.351 -6.445 1.00 0.00 H new ATOM 0 HG22 VAL A 41 6.377 0.706 -6.849 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.104 1.896 -8.144 1.00 0.00 H new ATOM 597 N CYS A 42 2.152 -1.599 -8.489 1.00 0.00 N ATOM 598 CA CYS A 42 0.724 -1.975 -8.532 1.00 0.00 C ATOM 599 C CYS A 42 0.333 -2.595 -7.179 1.00 0.00 C ATOM 600 O CYS A 42 0.711 -3.724 -6.859 1.00 0.00 O ATOM 601 CB CYS A 42 0.449 -2.938 -9.709 1.00 0.00 C ATOM 602 SG CYS A 42 0.840 -2.241 -11.333 1.00 0.00 S ATOM 0 H CYS A 42 2.783 -2.397 -8.417 1.00 0.00 H new ATOM 0 HA CYS A 42 0.111 -1.090 -8.700 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.032 -3.848 -9.565 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.602 -3.227 -9.692 1.00 0.00 H new ATOM 0 HG CYS A 42 0.580 -3.119 -12.256 1.00 0.00 H new ATOM 608 N ALA A 43 -0.449 -1.841 -6.403 1.00 0.00 N ATOM 609 CA ALA A 43 -0.721 -2.123 -4.982 1.00 0.00 C ATOM 610 C ALA A 43 -2.181 -1.781 -4.666 1.00 0.00 C ATOM 611 O ALA A 43 -2.781 -0.935 -5.343 1.00 0.00 O ATOM 612 CB ALA A 43 0.253 -1.327 -4.087 1.00 0.00 C ATOM 0 H ALA A 43 -0.921 -1.004 -6.745 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.565 -3.182 -4.779 1.00 0.00 H new ATOM 0 HB1 ALA A 43 0.043 -1.543 -3.039 1.00 0.00 H new ATOM 0 HB2 ALA A 43 1.278 -1.615 -4.319 1.00 0.00 H new ATOM 0 HB3 ALA A 43 0.126 -0.260 -4.270 1.00 0.00 H new ATOM 618 N GLU A 44 -2.775 -2.449 -3.667 1.00 0.00 N ATOM 619 CA GLU A 44 -4.199 -2.254 -3.344 1.00 0.00 C ATOM 620 C GLU A 44 -4.401 -1.813 -1.881 1.00 0.00 C ATOM 621 O GLU A 44 -3.903 -2.459 -0.953 1.00 0.00 O ATOM 622 CB GLU A 44 -4.995 -3.546 -3.630 1.00 0.00 C ATOM 623 CG GLU A 44 -6.499 -3.305 -3.731 1.00 0.00 C ATOM 624 CD GLU A 44 -7.302 -4.570 -4.062 1.00 0.00 C ATOM 625 OE1 GLU A 44 -7.419 -4.909 -5.252 1.00 0.00 O ATOM 626 OE2 GLU A 44 -7.804 -5.235 -3.136 1.00 0.00 O ATOM 0 H GLU A 44 -2.297 -3.125 -3.071 1.00 0.00 H new ATOM 0 HA GLU A 44 -4.574 -1.454 -3.982 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.639 -3.988 -4.561 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.800 -4.270 -2.839 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -6.857 -2.894 -2.787 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.688 -2.554 -4.498 1.00 0.00 H new ATOM 633 N MET A 45 -5.131 -0.694 -1.700 1.00 0.00 N ATOM 634 CA MET A 45 -5.554 -0.199 -0.374 1.00 0.00 C ATOM 635 C MET A 45 -7.101 -0.143 -0.312 1.00 0.00 C ATOM 636 O MET A 45 -7.731 0.350 -1.247 1.00 0.00 O ATOM 637 CB MET A 45 -4.948 1.205 -0.076 1.00 0.00 C ATOM 638 CG MET A 45 -3.453 1.372 -0.411 1.00 0.00 C ATOM 639 SD MET A 45 -2.716 2.829 0.372 1.00 0.00 S ATOM 640 CE MET A 45 -3.852 4.139 -0.093 1.00 0.00 C ATOM 0 H MET A 45 -5.445 -0.106 -2.472 1.00 0.00 H new ATOM 0 HA MET A 45 -5.185 -0.887 0.387 1.00 0.00 H new ATOM 0 HB2 MET A 45 -5.513 1.950 -0.636 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.091 1.425 0.982 1.00 0.00 H new ATOM 0 HG2 MET A 45 -2.912 0.481 -0.092 1.00 0.00 H new ATOM 0 HG3 MET A 45 -3.334 1.447 -1.492 1.00 0.00 H new ATOM 0 HE1 MET A 45 -3.307 5.078 -0.183 1.00 0.00 H new ATOM 0 HE2 MET A 45 -4.316 3.896 -1.049 1.00 0.00 H new ATOM 0 HE3 MET A 45 -4.624 4.239 0.670 1.00 0.00 H new ATOM 650 N THR A 46 -7.703 -0.593 0.813 1.00 0.00 N ATOM 651 CA THR A 46 -9.192 -0.749 0.938 1.00 0.00 C ATOM 652 C THR A 46 -9.831 0.445 1.664 1.00 0.00 C ATOM 653 O THR A 46 -9.151 1.159 2.411 1.00 0.00 O ATOM 654 CB THR A 46 -9.606 -2.081 1.669 1.00 0.00 C ATOM 655 OG1 THR A 46 -11.038 -2.159 1.814 1.00 0.00 O ATOM 656 CG2 THR A 46 -8.951 -2.230 3.051 1.00 0.00 C ATOM 0 H THR A 46 -7.190 -0.858 1.654 1.00 0.00 H new ATOM 0 HA THR A 46 -9.566 -0.791 -0.085 1.00 0.00 H new ATOM 0 HB THR A 46 -9.249 -2.896 1.040 1.00 0.00 H new ATOM 0 HG1 THR A 46 -11.276 -2.994 2.269 1.00 0.00 H new ATOM 0 HG21 THR A 46 -9.273 -3.166 3.507 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.867 -2.234 2.941 1.00 0.00 H new ATOM 0 HG23 THR A 46 -9.248 -1.396 3.686 1.00 0.00 H new ATOM 664 N GLU A 47 -11.164 0.604 1.475 1.00 0.00 N ATOM 665 CA GLU A 47 -11.940 1.780 1.937 1.00 0.00 C ATOM 666 C GLU A 47 -11.750 2.076 3.429 1.00 0.00 C ATOM 667 O GLU A 47 -11.700 3.235 3.823 1.00 0.00 O ATOM 668 CB GLU A 47 -13.451 1.597 1.634 1.00 0.00 C ATOM 669 CG GLU A 47 -14.275 2.897 1.776 1.00 0.00 C ATOM 670 CD GLU A 47 -15.781 2.696 1.550 1.00 0.00 C ATOM 671 OE1 GLU A 47 -16.193 2.504 0.386 1.00 0.00 O ATOM 672 OE2 GLU A 47 -16.566 2.740 2.523 1.00 0.00 O ATOM 0 H GLU A 47 -11.736 -0.089 0.992 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.552 2.634 1.382 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -13.565 1.214 0.620 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -13.859 0.843 2.308 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -14.117 3.311 2.772 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -13.904 3.633 1.063 1.00 0.00 H new ATOM 679 N GLU A 48 -11.606 1.011 4.229 1.00 0.00 N ATOM 680 CA GLU A 48 -11.458 1.115 5.703 1.00 0.00 C ATOM 681 C GLU A 48 -10.273 2.046 6.066 1.00 0.00 C ATOM 682 O GLU A 48 -10.367 2.928 6.924 1.00 0.00 O ATOM 683 CB GLU A 48 -11.223 -0.300 6.332 1.00 0.00 C ATOM 684 CG GLU A 48 -12.054 -1.456 5.718 1.00 0.00 C ATOM 685 CD GLU A 48 -13.567 -1.180 5.686 1.00 0.00 C ATOM 686 OE1 GLU A 48 -14.205 -1.204 6.760 1.00 0.00 O ATOM 687 OE2 GLU A 48 -14.119 -0.937 4.589 1.00 0.00 O ATOM 0 H GLU A 48 -11.588 0.052 3.882 1.00 0.00 H new ATOM 0 HA GLU A 48 -12.379 1.536 6.106 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -10.166 -0.548 6.238 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -11.444 -0.245 7.398 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -11.706 -1.642 4.702 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -11.872 -2.366 6.289 1.00 0.00 H new ATOM 694 N PHE A 49 -9.159 1.803 5.376 1.00 0.00 N ATOM 695 CA PHE A 49 -7.882 2.510 5.564 1.00 0.00 C ATOM 696 C PHE A 49 -7.850 3.895 4.869 1.00 0.00 C ATOM 697 O PHE A 49 -7.243 4.833 5.398 1.00 0.00 O ATOM 698 CB PHE A 49 -6.745 1.578 5.083 1.00 0.00 C ATOM 699 CG PHE A 49 -6.600 0.341 5.976 1.00 0.00 C ATOM 700 CD1 PHE A 49 -7.443 -0.755 5.822 1.00 0.00 C ATOM 701 CD2 PHE A 49 -5.657 0.297 6.988 1.00 0.00 C ATOM 702 CE1 PHE A 49 -7.336 -1.863 6.641 1.00 0.00 C ATOM 703 CE2 PHE A 49 -5.549 -0.809 7.816 1.00 0.00 C ATOM 704 CZ PHE A 49 -6.390 -1.887 7.642 1.00 0.00 C ATOM 0 H PHE A 49 -9.114 1.089 4.649 1.00 0.00 H new ATOM 0 HA PHE A 49 -7.748 2.736 6.622 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -6.943 1.264 4.058 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.805 2.129 5.072 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -8.196 -0.740 5.047 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -4.995 1.138 7.135 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -7.993 -2.708 6.497 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -4.805 -0.826 8.599 1.00 0.00 H new ATOM 0 HZ PHE A 49 -6.308 -2.748 8.289 1.00 0.00 H new ATOM 714 N LEU A 50 -8.494 4.020 3.683 1.00 0.00 N ATOM 715 CA LEU A 50 -8.553 5.322 2.952 1.00 0.00 C ATOM 716 C LEU A 50 -9.425 6.357 3.702 1.00 0.00 C ATOM 717 O LEU A 50 -9.103 7.545 3.707 1.00 0.00 O ATOM 718 CB LEU A 50 -9.063 5.170 1.483 1.00 0.00 C ATOM 719 CG LEU A 50 -8.035 4.670 0.428 1.00 0.00 C ATOM 720 CD1 LEU A 50 -7.575 3.253 0.732 1.00 0.00 C ATOM 721 CD2 LEU A 50 -8.598 4.791 -1.012 1.00 0.00 C ATOM 0 H LEU A 50 -8.974 3.252 3.214 1.00 0.00 H new ATOM 0 HA LEU A 50 -7.526 5.684 2.911 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -9.907 4.481 1.487 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.443 6.137 1.154 1.00 0.00 H new ATOM 0 HG LEU A 50 -7.159 5.316 0.489 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -6.857 2.933 -0.024 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.104 3.226 1.714 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -8.434 2.582 0.723 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.855 4.433 -1.725 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -9.504 4.191 -1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -8.832 5.834 -1.225 1.00 0.00 H new ATOM 733 N LEU A 51 -10.526 5.881 4.327 1.00 0.00 N ATOM 734 CA LEU A 51 -11.440 6.732 5.129 1.00 0.00 C ATOM 735 C LEU A 51 -10.727 7.321 6.370 1.00 0.00 C ATOM 736 O LEU A 51 -11.050 8.425 6.803 1.00 0.00 O ATOM 737 CB LEU A 51 -12.718 5.948 5.548 1.00 0.00 C ATOM 738 CG LEU A 51 -13.710 5.554 4.408 1.00 0.00 C ATOM 739 CD1 LEU A 51 -14.950 4.832 4.982 1.00 0.00 C ATOM 740 CD2 LEU A 51 -14.112 6.777 3.548 1.00 0.00 C ATOM 0 H LEU A 51 -10.807 4.901 4.291 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.745 7.564 4.495 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -12.405 5.036 6.056 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -13.261 6.549 6.278 1.00 0.00 H new ATOM 0 HG LEU A 51 -13.193 4.858 3.747 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -15.626 4.568 4.169 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -14.636 3.927 5.502 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -15.464 5.492 5.681 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.803 6.461 2.766 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -14.595 7.523 4.179 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -13.221 7.210 3.092 1.00 0.00 H new ATOM 752 N PHE A 52 -9.754 6.572 6.929 1.00 0.00 N ATOM 753 CA PHE A 52 -8.870 7.083 8.004 1.00 0.00 C ATOM 754 C PHE A 52 -8.038 8.299 7.506 1.00 0.00 C ATOM 755 O PHE A 52 -7.950 9.324 8.187 1.00 0.00 O ATOM 756 CB PHE A 52 -7.928 5.957 8.517 1.00 0.00 C ATOM 757 CG PHE A 52 -6.941 6.417 9.600 1.00 0.00 C ATOM 758 CD1 PHE A 52 -7.383 6.693 10.897 1.00 0.00 C ATOM 759 CD2 PHE A 52 -5.578 6.586 9.322 1.00 0.00 C ATOM 760 CE1 PHE A 52 -6.503 7.128 11.873 1.00 0.00 C ATOM 761 CE2 PHE A 52 -4.703 7.018 10.305 1.00 0.00 C ATOM 762 CZ PHE A 52 -5.163 7.286 11.579 1.00 0.00 C ATOM 0 H PHE A 52 -9.558 5.609 6.655 1.00 0.00 H new ATOM 0 HA PHE A 52 -9.499 7.414 8.830 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -8.534 5.142 8.914 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -7.366 5.555 7.674 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -8.427 6.565 11.141 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -5.206 6.377 8.330 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -6.865 7.344 12.867 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.656 7.146 10.074 1.00 0.00 H new ATOM 0 HZ PHE A 52 -4.477 7.618 12.344 1.00 0.00 H new ATOM 772 N SER A 53 -7.442 8.156 6.305 1.00 0.00 N ATOM 773 CA SER A 53 -6.579 9.197 5.695 1.00 0.00 C ATOM 774 C SER A 53 -7.348 10.512 5.417 1.00 0.00 C ATOM 775 O SER A 53 -6.889 11.588 5.799 1.00 0.00 O ATOM 776 CB SER A 53 -5.942 8.671 4.388 1.00 0.00 C ATOM 777 OG SER A 53 -5.186 7.489 4.619 1.00 0.00 O ATOM 0 H SER A 53 -7.543 7.320 5.729 1.00 0.00 H new ATOM 0 HA SER A 53 -5.795 9.424 6.417 1.00 0.00 H new ATOM 0 HB2 SER A 53 -6.724 8.468 3.656 1.00 0.00 H new ATOM 0 HB3 SER A 53 -5.298 9.439 3.961 1.00 0.00 H new ATOM 0 HG SER A 53 -4.797 7.179 3.775 1.00 0.00 H new ATOM 1109 N ALA A 74 -11.146 2.944 -3.818 1.00 0.00 N ATOM 1110 CA ALA A 74 -10.913 2.117 -2.615 1.00 0.00 C ATOM 1111 C ALA A 74 -11.042 0.600 -2.908 1.00 0.00 C ATOM 1112 O ALA A 74 -12.148 0.074 -3.076 1.00 0.00 O ATOM 1113 CB ALA A 74 -11.877 2.558 -1.515 1.00 0.00 C ATOM 0 HA ALA A 74 -9.886 2.270 -2.282 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -11.713 1.953 -0.623 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -11.704 3.608 -1.279 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -12.904 2.428 -1.857 1.00 0.00 H new ATOM 1119 N GLY A 75 -9.890 -0.086 -2.955 1.00 0.00 N ATOM 1120 CA GLY A 75 -9.815 -1.523 -3.278 1.00 0.00 C ATOM 1121 C GLY A 75 -9.541 -1.763 -4.765 1.00 0.00 C ATOM 1122 O GLY A 75 -10.077 -2.697 -5.374 1.00 0.00 O ATOM 0 H GLY A 75 -8.981 0.339 -2.770 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -9.027 -1.987 -2.685 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -10.751 -2.007 -2.999 1.00 0.00 H new ATOM 1126 N ASP A 76 -8.672 -0.907 -5.338 1.00 0.00 N ATOM 1127 CA ASP A 76 -8.319 -0.912 -6.773 1.00 0.00 C ATOM 1128 C ASP A 76 -6.790 -1.084 -6.960 1.00 0.00 C ATOM 1129 O ASP A 76 -6.008 -0.166 -6.670 1.00 0.00 O ATOM 1130 CB ASP A 76 -8.831 0.405 -7.423 1.00 0.00 C ATOM 1131 CG ASP A 76 -10.367 0.419 -7.590 1.00 0.00 C ATOM 1132 OD1 ASP A 76 -11.086 0.486 -6.572 1.00 0.00 O ATOM 1133 OD2 ASP A 76 -10.855 0.344 -8.731 1.00 0.00 O ATOM 0 H ASP A 76 -8.188 -0.181 -4.809 1.00 0.00 H new ATOM 0 HA ASP A 76 -8.797 -1.757 -7.268 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -8.527 1.253 -6.809 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -8.361 0.533 -8.398 1.00 0.00 H new ATOM 1138 N ARG A 77 -6.375 -2.283 -7.424 1.00 0.00 N ATOM 1139 CA ARG A 77 -4.952 -2.607 -7.660 1.00 0.00 C ATOM 1140 C ARG A 77 -4.477 -2.112 -9.056 1.00 0.00 C ATOM 1141 O ARG A 77 -4.571 -2.815 -10.067 1.00 0.00 O ATOM 1142 CB ARG A 77 -4.708 -4.137 -7.458 1.00 0.00 C ATOM 1143 CG ARG A 77 -5.701 -5.079 -8.195 1.00 0.00 C ATOM 1144 CD ARG A 77 -5.571 -6.551 -7.745 1.00 0.00 C ATOM 1145 NE ARG A 77 -6.660 -7.402 -8.268 1.00 0.00 N ATOM 1146 CZ ARG A 77 -7.689 -7.847 -7.569 1.00 0.00 C ATOM 1147 NH1 ARG A 77 -7.871 -7.503 -6.332 1.00 0.00 N ATOM 1148 NH2 ARG A 77 -8.556 -8.619 -8.130 1.00 0.00 N ATOM 0 H ARG A 77 -7.012 -3.048 -7.644 1.00 0.00 H new ATOM 0 HA ARG A 77 -4.348 -2.074 -6.926 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -3.697 -4.372 -7.791 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -4.752 -4.356 -6.391 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -6.720 -4.737 -8.016 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -5.527 -5.015 -9.269 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -4.612 -6.947 -8.081 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -5.571 -6.596 -6.656 1.00 0.00 H new ATOM 0 HE ARG A 77 -6.613 -7.668 -9.252 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -7.211 -6.874 -5.875 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -8.674 -7.862 -5.816 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -8.446 -8.883 -9.109 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -9.352 -8.965 -7.595 1.00 0.00 H new ATOM 1162 N TRP A 78 -3.982 -0.865 -9.069 1.00 0.00 N ATOM 1163 CA TRP A 78 -3.379 -0.191 -10.254 1.00 0.00 C ATOM 1164 C TRP A 78 -2.117 0.582 -9.801 1.00 0.00 C ATOM 1165 O TRP A 78 -1.566 0.289 -8.732 1.00 0.00 O ATOM 1166 CB TRP A 78 -4.392 0.786 -10.929 1.00 0.00 C ATOM 1167 CG TRP A 78 -5.554 0.128 -11.638 1.00 0.00 C ATOM 1168 CD1 TRP A 78 -5.501 -0.948 -12.484 1.00 0.00 C ATOM 1169 CD2 TRP A 78 -6.931 0.535 -11.601 1.00 0.00 C ATOM 1170 NE1 TRP A 78 -6.757 -1.249 -12.938 1.00 0.00 N ATOM 1171 CE2 TRP A 78 -7.650 -0.354 -12.416 1.00 0.00 C ATOM 1172 CE3 TRP A 78 -7.622 1.562 -10.948 1.00 0.00 C ATOM 1173 CZ2 TRP A 78 -9.023 -0.253 -12.600 1.00 0.00 C ATOM 1174 CZ3 TRP A 78 -8.987 1.664 -11.131 1.00 0.00 C ATOM 1175 CH2 TRP A 78 -9.677 0.759 -11.951 1.00 0.00 C ATOM 0 H TRP A 78 -3.985 -0.272 -8.239 1.00 0.00 H new ATOM 0 HA TRP A 78 -3.111 -0.948 -10.991 1.00 0.00 H new ATOM 0 HB2 TRP A 78 -4.787 1.457 -10.166 1.00 0.00 H new ATOM 0 HB3 TRP A 78 -3.852 1.403 -11.648 1.00 0.00 H new ATOM 0 HD1 TRP A 78 -4.601 -1.481 -12.753 1.00 0.00 H new ATOM 0 HE1 TRP A 78 -6.990 -2.018 -13.566 1.00 0.00 H new ATOM 0 HE3 TRP A 78 -7.098 2.261 -10.313 1.00 0.00 H new ATOM 0 HZ2 TRP A 78 -9.555 -0.948 -13.232 1.00 0.00 H new ATOM 0 HZ3 TRP A 78 -9.532 2.453 -10.635 1.00 0.00 H new ATOM 0 HH2 TRP A 78 -10.745 0.863 -12.073 1.00 0.00 H new ATOM 1186 N CYS A 79 -1.631 1.519 -10.651 1.00 0.00 N ATOM 1187 CA CYS A 79 -0.570 2.493 -10.291 1.00 0.00 C ATOM 1188 C CYS A 79 -0.966 3.319 -9.032 1.00 0.00 C ATOM 1189 O CYS A 79 -1.476 4.437 -9.115 1.00 0.00 O ATOM 1190 CB CYS A 79 -0.270 3.425 -11.492 1.00 0.00 C ATOM 1191 SG CYS A 79 -1.705 4.358 -12.092 1.00 0.00 S ATOM 0 H CYS A 79 -1.965 1.621 -11.609 1.00 0.00 H new ATOM 0 HA CYS A 79 0.335 1.937 -10.047 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.511 4.129 -11.204 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.127 2.826 -12.311 1.00 0.00 H new ATOM 0 HG CYS A 79 -2.366 4.835 -11.080 1.00 0.00 H new ATOM 1197 N LEU A 80 -0.753 2.697 -7.867 1.00 0.00 N ATOM 1198 CA LEU A 80 -1.124 3.233 -6.543 1.00 0.00 C ATOM 1199 C LEU A 80 -0.006 4.164 -6.013 1.00 0.00 C ATOM 1200 O LEU A 80 -0.279 5.087 -5.226 1.00 0.00 O ATOM 1201 CB LEU A 80 -1.412 1.998 -5.608 1.00 0.00 C ATOM 1202 CG LEU A 80 -1.748 2.207 -4.082 1.00 0.00 C ATOM 1203 CD1 LEU A 80 -0.475 2.348 -3.213 1.00 0.00 C ATOM 1204 CD2 LEU A 80 -2.733 3.382 -3.864 1.00 0.00 C ATOM 0 H LEU A 80 -0.306 1.782 -7.812 1.00 0.00 H new ATOM 0 HA LEU A 80 -2.020 3.852 -6.587 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -2.245 1.450 -6.048 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -0.539 1.347 -5.658 1.00 0.00 H new ATOM 0 HG LEU A 80 -2.253 1.301 -3.746 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.760 2.490 -2.171 1.00 0.00 H new ATOM 0 HD12 LEU A 80 0.130 1.446 -3.304 1.00 0.00 H new ATOM 0 HD13 LEU A 80 0.103 3.208 -3.551 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -2.938 3.492 -2.799 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -2.291 4.303 -4.245 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -3.664 3.180 -4.394 1.00 0.00 H new ATOM 1216 N CYS A 81 1.239 3.917 -6.491 1.00 0.00 N ATOM 1217 CA CYS A 81 2.478 4.578 -6.019 1.00 0.00 C ATOM 1218 C CYS A 81 2.817 4.158 -4.575 1.00 0.00 C ATOM 1219 O CYS A 81 2.016 4.355 -3.656 1.00 0.00 O ATOM 1220 CB CYS A 81 2.425 6.120 -6.126 1.00 0.00 C ATOM 1221 SG CYS A 81 3.949 6.941 -5.591 1.00 0.00 S ATOM 0 H CYS A 81 1.412 3.237 -7.232 1.00 0.00 H new ATOM 0 HA CYS A 81 3.270 4.239 -6.687 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.218 6.397 -7.160 1.00 0.00 H new ATOM 0 HB3 CYS A 81 1.594 6.489 -5.525 1.00 0.00 H new ATOM 0 HG CYS A 81 3.816 8.228 -5.717 1.00 0.00 H new ATOM 1227 N ALA A 82 4.035 3.611 -4.383 1.00 0.00 N ATOM 1228 CA ALA A 82 4.513 3.100 -3.075 1.00 0.00 C ATOM 1229 C ALA A 82 4.442 4.167 -1.956 1.00 0.00 C ATOM 1230 O ALA A 82 4.372 3.822 -0.783 1.00 0.00 O ATOM 1231 CB ALA A 82 5.932 2.538 -3.220 1.00 0.00 C ATOM 0 H ALA A 82 4.720 3.509 -5.132 1.00 0.00 H new ATOM 0 HA ALA A 82 3.842 2.297 -2.770 1.00 0.00 H new ATOM 0 HB1 ALA A 82 6.276 2.165 -2.255 1.00 0.00 H new ATOM 0 HB2 ALA A 82 5.928 1.723 -3.944 1.00 0.00 H new ATOM 0 HB3 ALA A 82 6.602 3.326 -3.564 1.00 0.00 H new ATOM 1237 N SER A 83 4.474 5.460 -2.352 1.00 0.00 N ATOM 1238 CA SER A 83 4.281 6.612 -1.438 1.00 0.00 C ATOM 1239 C SER A 83 2.962 6.516 -0.623 1.00 0.00 C ATOM 1240 O SER A 83 2.972 6.723 0.581 1.00 0.00 O ATOM 1241 CB SER A 83 4.302 7.932 -2.241 1.00 0.00 C ATOM 1242 OG SER A 83 4.077 9.068 -1.412 1.00 0.00 O ATOM 0 H SER A 83 4.635 5.736 -3.321 1.00 0.00 H new ATOM 0 HA SER A 83 5.105 6.594 -0.724 1.00 0.00 H new ATOM 0 HB2 SER A 83 5.264 8.035 -2.743 1.00 0.00 H new ATOM 0 HB3 SER A 83 3.539 7.895 -3.019 1.00 0.00 H new ATOM 0 HG SER A 83 4.100 9.881 -1.958 1.00 0.00 H new ATOM 1248 N ARG A 84 1.834 6.201 -1.303 1.00 0.00 N ATOM 1249 CA ARG A 84 0.483 6.095 -0.662 1.00 0.00 C ATOM 1250 C ARG A 84 0.384 4.901 0.321 1.00 0.00 C ATOM 1251 O ARG A 84 -0.178 5.022 1.417 1.00 0.00 O ATOM 1252 CB ARG A 84 -0.637 6.007 -1.758 1.00 0.00 C ATOM 1253 CG ARG A 84 -1.321 7.350 -2.142 1.00 0.00 C ATOM 1254 CD ARG A 84 -0.401 8.392 -2.833 1.00 0.00 C ATOM 1255 NE ARG A 84 0.682 8.913 -1.969 1.00 0.00 N ATOM 1256 CZ ARG A 84 0.529 9.671 -0.895 1.00 0.00 C ATOM 1257 NH1 ARG A 84 -0.631 10.101 -0.514 1.00 0.00 N ATOM 1258 NH2 ARG A 84 1.565 10.007 -0.202 1.00 0.00 N ATOM 0 H ARG A 84 1.825 6.013 -2.305 1.00 0.00 H new ATOM 0 HA ARG A 84 0.335 7.000 -0.073 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -0.203 5.572 -2.659 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -1.406 5.317 -1.409 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -2.159 7.135 -2.805 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -1.735 7.798 -1.239 1.00 0.00 H new ATOM 0 HD2 ARG A 84 0.043 7.937 -3.719 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -1.011 9.228 -3.176 1.00 0.00 H new ATOM 0 HE ARG A 84 1.637 8.664 -2.226 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -1.466 9.857 -1.047 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -0.710 10.684 0.320 1.00 0.00 H new ATOM 0 HH21 ARG A 84 2.492 9.689 -0.484 1.00 0.00 H new ATOM 0 HH22 ARG A 84 1.456 10.591 0.627 1.00 0.00 H new ATOM 1272 N TRP A 85 0.955 3.770 -0.089 1.00 0.00 N ATOM 1273 CA TRP A 85 0.929 2.505 0.676 1.00 0.00 C ATOM 1274 C TRP A 85 1.844 2.607 1.931 1.00 0.00 C ATOM 1275 O TRP A 85 1.455 2.215 3.043 1.00 0.00 O ATOM 1276 CB TRP A 85 1.312 1.353 -0.305 1.00 0.00 C ATOM 1277 CG TRP A 85 1.891 0.110 0.306 1.00 0.00 C ATOM 1278 CD1 TRP A 85 3.069 -0.457 -0.039 1.00 0.00 C ATOM 1279 CD2 TRP A 85 1.337 -0.711 1.349 1.00 0.00 C ATOM 1280 NE1 TRP A 85 3.318 -1.540 0.750 1.00 0.00 N ATOM 1281 CE2 TRP A 85 2.269 -1.726 1.601 1.00 0.00 C ATOM 1282 CE3 TRP A 85 0.161 -0.677 2.098 1.00 0.00 C ATOM 1283 CZ2 TRP A 85 2.068 -2.698 2.572 1.00 0.00 C ATOM 1284 CZ3 TRP A 85 -0.039 -1.643 3.055 1.00 0.00 C ATOM 1285 CH2 TRP A 85 0.906 -2.639 3.286 1.00 0.00 C ATOM 0 H TRP A 85 1.458 3.696 -0.973 1.00 0.00 H new ATOM 0 HA TRP A 85 -0.064 2.291 1.072 1.00 0.00 H new ATOM 0 HB2 TRP A 85 0.420 1.073 -0.865 1.00 0.00 H new ATOM 0 HB3 TRP A 85 2.031 1.744 -1.025 1.00 0.00 H new ATOM 0 HD1 TRP A 85 3.719 -0.103 -0.826 1.00 0.00 H new ATOM 0 HE1 TRP A 85 4.156 -2.120 0.710 1.00 0.00 H new ATOM 0 HE3 TRP A 85 -0.578 0.093 1.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 85 2.801 -3.469 2.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 85 -0.947 -1.629 3.639 1.00 0.00 H new ATOM 0 HH2 TRP A 85 0.716 -3.381 4.047 1.00 0.00 H new ATOM 1296 N GLN A 86 3.038 3.180 1.735 1.00 0.00 N ATOM 1297 CA GLN A 86 4.007 3.464 2.819 1.00 0.00 C ATOM 1298 C GLN A 86 3.464 4.532 3.807 1.00 0.00 C ATOM 1299 O GLN A 86 3.681 4.442 5.019 1.00 0.00 O ATOM 1300 CB GLN A 86 5.359 3.922 2.202 1.00 0.00 C ATOM 1301 CG GLN A 86 6.432 4.347 3.229 1.00 0.00 C ATOM 1302 CD GLN A 86 6.806 3.267 4.253 1.00 0.00 C ATOM 1303 OE1 GLN A 86 6.864 2.079 3.955 1.00 0.00 O ATOM 1304 NE2 GLN A 86 6.992 3.679 5.489 1.00 0.00 N ATOM 0 H GLN A 86 3.369 3.465 0.813 1.00 0.00 H new ATOM 0 HA GLN A 86 4.163 2.548 3.389 1.00 0.00 H new ATOM 0 HB2 GLN A 86 5.759 3.109 1.596 1.00 0.00 H new ATOM 0 HB3 GLN A 86 5.170 4.758 1.529 1.00 0.00 H new ATOM 0 HG2 GLN A 86 7.332 4.645 2.691 1.00 0.00 H new ATOM 0 HG3 GLN A 86 6.074 5.227 3.764 1.00 0.00 H new ATOM 0 HE21 GLN A 86 6.938 4.674 5.709 1.00 0.00 H new ATOM 0 HE22 GLN A 86 7.190 3.004 6.227 1.00 0.00 H new ATOM 1313 N GLU A 87 2.755 5.535 3.262 1.00 0.00 N ATOM 1314 CA GLU A 87 2.121 6.617 4.056 1.00 0.00 C ATOM 1315 C GLU A 87 1.062 6.045 5.030 1.00 0.00 C ATOM 1316 O GLU A 87 1.013 6.428 6.203 1.00 0.00 O ATOM 1317 CB GLU A 87 1.453 7.644 3.096 1.00 0.00 C ATOM 1318 CG GLU A 87 0.661 8.783 3.773 1.00 0.00 C ATOM 1319 CD GLU A 87 -0.126 9.638 2.760 1.00 0.00 C ATOM 1320 OE1 GLU A 87 -1.166 9.164 2.258 1.00 0.00 O ATOM 1321 OE2 GLU A 87 0.304 10.773 2.439 1.00 0.00 O ATOM 0 H GLU A 87 2.601 5.624 2.258 1.00 0.00 H new ATOM 0 HA GLU A 87 2.894 7.111 4.645 1.00 0.00 H new ATOM 0 HB2 GLU A 87 2.229 8.088 2.473 1.00 0.00 H new ATOM 0 HB3 GLU A 87 0.779 7.105 2.430 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -0.031 8.358 4.500 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.350 9.422 4.325 1.00 0.00 H new ATOM 1328 N ALA A 88 0.232 5.110 4.518 1.00 0.00 N ATOM 1329 CA ALA A 88 -0.814 4.423 5.312 1.00 0.00 C ATOM 1330 C ALA A 88 -0.194 3.554 6.435 1.00 0.00 C ATOM 1331 O ALA A 88 -0.806 3.363 7.495 1.00 0.00 O ATOM 1332 CB ALA A 88 -1.707 3.574 4.394 1.00 0.00 C ATOM 0 H ALA A 88 0.267 4.810 3.544 1.00 0.00 H new ATOM 0 HA ALA A 88 -1.429 5.185 5.791 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -2.471 3.075 4.990 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -2.186 4.217 3.656 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -1.099 2.827 3.884 1.00 0.00 H new ATOM 1338 N PHE A 89 1.027 3.035 6.187 1.00 0.00 N ATOM 1339 CA PHE A 89 1.808 2.294 7.200 1.00 0.00 C ATOM 1340 C PHE A 89 2.292 3.233 8.336 1.00 0.00 C ATOM 1341 O PHE A 89 2.183 2.900 9.523 1.00 0.00 O ATOM 1342 CB PHE A 89 3.013 1.563 6.541 1.00 0.00 C ATOM 1343 CG PHE A 89 3.835 0.746 7.540 1.00 0.00 C ATOM 1344 CD1 PHE A 89 3.399 -0.511 7.961 1.00 0.00 C ATOM 1345 CD2 PHE A 89 5.007 1.254 8.103 1.00 0.00 C ATOM 1346 CE1 PHE A 89 4.108 -1.228 8.898 1.00 0.00 C ATOM 1347 CE2 PHE A 89 5.702 0.534 9.048 1.00 0.00 C ATOM 1348 CZ PHE A 89 5.254 -0.703 9.443 1.00 0.00 C ATOM 0 H PHE A 89 1.497 3.117 5.285 1.00 0.00 H new ATOM 0 HA PHE A 89 1.151 1.545 7.643 1.00 0.00 H new ATOM 0 HB2 PHE A 89 2.645 0.903 5.756 1.00 0.00 H new ATOM 0 HB3 PHE A 89 3.660 2.298 6.062 1.00 0.00 H new ATOM 0 HD1 PHE A 89 2.493 -0.927 7.546 1.00 0.00 H new ATOM 0 HD2 PHE A 89 5.372 2.222 7.794 1.00 0.00 H new ATOM 0 HE1 PHE A 89 3.763 -2.204 9.205 1.00 0.00 H new ATOM 0 HE2 PHE A 89 6.603 0.943 9.481 1.00 0.00 H new ATOM 0 HZ PHE A 89 5.804 -1.264 10.184 1.00 0.00 H new ATOM 1358 N GLU A 90 2.842 4.403 7.952 1.00 0.00 N ATOM 1359 CA GLU A 90 3.327 5.434 8.908 1.00 0.00 C ATOM 1360 C GLU A 90 2.167 6.157 9.626 1.00 0.00 C ATOM 1361 O GLU A 90 2.367 6.803 10.660 1.00 0.00 O ATOM 1362 CB GLU A 90 4.245 6.440 8.178 1.00 0.00 C ATOM 1363 CG GLU A 90 5.506 5.792 7.587 1.00 0.00 C ATOM 1364 CD GLU A 90 6.417 6.796 6.871 1.00 0.00 C ATOM 1365 OE1 GLU A 90 7.272 7.415 7.538 1.00 0.00 O ATOM 1366 OE2 GLU A 90 6.277 6.971 5.643 1.00 0.00 O ATOM 0 H GLU A 90 2.965 4.665 6.974 1.00 0.00 H new ATOM 0 HA GLU A 90 3.903 4.927 9.682 1.00 0.00 H new ATOM 0 HB2 GLU A 90 3.682 6.920 7.378 1.00 0.00 H new ATOM 0 HB3 GLU A 90 4.540 7.224 8.875 1.00 0.00 H new ATOM 0 HG2 GLU A 90 6.067 5.307 8.386 1.00 0.00 H new ATOM 0 HG3 GLU A 90 5.212 5.012 6.885 1.00 0.00 H new ATOM 1373 N ALA A 91 0.949 6.027 9.068 1.00 0.00 N ATOM 1374 CA ALA A 91 -0.308 6.441 9.733 1.00 0.00 C ATOM 1375 C ALA A 91 -0.724 5.436 10.850 1.00 0.00 C ATOM 1376 O ALA A 91 -1.726 5.643 11.548 1.00 0.00 O ATOM 1377 CB ALA A 91 -1.418 6.583 8.677 1.00 0.00 C ATOM 0 H ALA A 91 0.805 5.631 8.139 1.00 0.00 H new ATOM 0 HA ALA A 91 -0.146 7.404 10.218 1.00 0.00 H new ATOM 0 HB1 ALA A 91 -2.345 6.888 9.162 1.00 0.00 H new ATOM 0 HB2 ALA A 91 -1.128 7.335 7.943 1.00 0.00 H new ATOM 0 HB3 ALA A 91 -1.568 5.627 8.176 1.00 0.00 H new ATOM 1383 N GLY A 92 0.066 4.345 10.999 1.00 0.00 N ATOM 1384 CA GLY A 92 -0.139 3.328 12.039 1.00 0.00 C ATOM 1385 C GLY A 92 -1.157 2.251 11.655 1.00 0.00 C ATOM 1386 O GLY A 92 -1.619 1.496 12.514 1.00 0.00 O ATOM 0 H GLY A 92 0.865 4.152 10.394 1.00 0.00 H new ATOM 0 HA2 GLY A 92 0.815 2.851 12.261 1.00 0.00 H new ATOM 0 HA3 GLY A 92 -0.470 3.819 12.954 1.00 0.00 H new ATOM 1390 N MET A 93 -1.489 2.158 10.348 1.00 0.00 N ATOM 1391 CA MET A 93 -2.590 1.297 9.850 1.00 0.00 C ATOM 1392 C MET A 93 -2.078 0.204 8.864 1.00 0.00 C ATOM 1393 O MET A 93 -1.906 -0.954 9.260 1.00 0.00 O ATOM 1394 CB MET A 93 -3.690 2.188 9.199 1.00 0.00 C ATOM 1395 CG MET A 93 -4.255 3.278 10.125 1.00 0.00 C ATOM 1396 SD MET A 93 -4.889 2.628 11.693 1.00 0.00 S ATOM 1397 CE MET A 93 -6.252 1.592 11.154 1.00 0.00 C ATOM 0 H MET A 93 -1.006 2.673 9.612 1.00 0.00 H new ATOM 0 HA MET A 93 -3.022 0.763 10.697 1.00 0.00 H new ATOM 0 HB2 MET A 93 -3.276 2.663 8.309 1.00 0.00 H new ATOM 0 HB3 MET A 93 -4.509 1.549 8.868 1.00 0.00 H new ATOM 0 HG2 MET A 93 -3.474 4.010 10.332 1.00 0.00 H new ATOM 0 HG3 MET A 93 -5.057 3.805 9.607 1.00 0.00 H new ATOM 0 HE1 MET A 93 -6.803 1.234 12.024 1.00 0.00 H new ATOM 0 HE2 MET A 93 -6.919 2.171 10.516 1.00 0.00 H new ATOM 0 HE3 MET A 93 -5.863 0.741 10.595 1.00 0.00 H new ATOM 1407 N ALA A 94 -1.832 0.601 7.590 1.00 0.00 N ATOM 1408 CA ALA A 94 -1.360 -0.292 6.491 1.00 0.00 C ATOM 1409 C ALA A 94 -2.382 -1.415 6.106 1.00 0.00 C ATOM 1410 O ALA A 94 -2.504 -2.420 6.817 1.00 0.00 O ATOM 1411 CB ALA A 94 0.019 -0.889 6.797 1.00 0.00 C ATOM 0 H ALA A 94 -1.957 1.567 7.288 1.00 0.00 H new ATOM 0 HA ALA A 94 -1.272 0.352 5.616 1.00 0.00 H new ATOM 0 HB1 ALA A 94 0.328 -1.533 5.973 1.00 0.00 H new ATOM 0 HB2 ALA A 94 0.744 -0.085 6.920 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -0.033 -1.474 7.715 1.00 0.00 H new ATOM 1417 N PRO A 95 -3.134 -1.242 4.968 1.00 0.00 N ATOM 1418 CA PRO A 95 -4.118 -2.256 4.452 1.00 0.00 C ATOM 1419 C PRO A 95 -3.481 -3.583 3.920 1.00 0.00 C ATOM 1420 O PRO A 95 -2.256 -3.687 3.781 1.00 0.00 O ATOM 1421 CB PRO A 95 -4.822 -1.477 3.302 1.00 0.00 C ATOM 1422 CG PRO A 95 -3.802 -0.485 2.854 1.00 0.00 C ATOM 1423 CD PRO A 95 -3.117 -0.026 4.111 1.00 0.00 C ATOM 0 HA PRO A 95 -4.776 -2.609 5.246 1.00 0.00 H new ATOM 0 HB2 PRO A 95 -5.113 -2.143 2.490 1.00 0.00 H new ATOM 0 HB3 PRO A 95 -5.730 -0.985 3.652 1.00 0.00 H new ATOM 0 HG2 PRO A 95 -3.092 -0.937 2.161 1.00 0.00 H new ATOM 0 HG3 PRO A 95 -4.268 0.351 2.332 1.00 0.00 H new ATOM 0 HD2 PRO A 95 -2.100 0.315 3.915 1.00 0.00 H new ATOM 0 HD3 PRO A 95 -3.647 0.804 4.579 1.00 0.00 H new ATOM 1431 N PRO A 96 -4.321 -4.643 3.649 1.00 0.00 N ATOM 1432 CA PRO A 96 -3.869 -5.861 2.919 1.00 0.00 C ATOM 1433 C PRO A 96 -3.513 -5.558 1.431 1.00 0.00 C ATOM 1434 O PRO A 96 -4.395 -5.278 0.616 1.00 0.00 O ATOM 1435 CB PRO A 96 -5.092 -6.829 3.031 1.00 0.00 C ATOM 1436 CG PRO A 96 -5.938 -6.271 4.141 1.00 0.00 C ATOM 1437 CD PRO A 96 -5.744 -4.774 4.076 1.00 0.00 C ATOM 0 HA PRO A 96 -2.954 -6.280 3.338 1.00 0.00 H new ATOM 0 HB2 PRO A 96 -5.648 -6.870 2.095 1.00 0.00 H new ATOM 0 HB3 PRO A 96 -4.770 -7.846 3.255 1.00 0.00 H new ATOM 0 HG2 PRO A 96 -6.987 -6.538 4.009 1.00 0.00 H new ATOM 0 HG3 PRO A 96 -5.628 -6.666 5.108 1.00 0.00 H new ATOM 0 HD2 PRO A 96 -6.425 -4.309 3.363 1.00 0.00 H new ATOM 0 HD3 PRO A 96 -5.922 -4.301 5.042 1.00 0.00 H new ATOM 1445 N VAL A 97 -2.217 -5.611 1.091 1.00 0.00 N ATOM 1446 CA VAL A 97 -1.723 -5.319 -0.277 1.00 0.00 C ATOM 1447 C VAL A 97 -1.567 -6.631 -1.093 1.00 0.00 C ATOM 1448 O VAL A 97 -1.399 -7.715 -0.525 1.00 0.00 O ATOM 1449 CB VAL A 97 -0.358 -4.517 -0.209 1.00 0.00 C ATOM 1450 CG1 VAL A 97 0.740 -5.306 0.551 1.00 0.00 C ATOM 1451 CG2 VAL A 97 0.135 -4.079 -1.615 1.00 0.00 C ATOM 0 H VAL A 97 -1.478 -5.856 1.749 1.00 0.00 H new ATOM 0 HA VAL A 97 -2.456 -4.695 -0.789 1.00 0.00 H new ATOM 0 HB VAL A 97 -0.561 -3.609 0.359 1.00 0.00 H new ATOM 0 HG11 VAL A 97 1.659 -4.720 0.574 1.00 0.00 H new ATOM 0 HG12 VAL A 97 0.408 -5.501 1.571 1.00 0.00 H new ATOM 0 HG13 VAL A 97 0.926 -6.252 0.043 1.00 0.00 H new ATOM 0 HG21 VAL A 97 1.073 -3.533 -1.518 1.00 0.00 H new ATOM 0 HG22 VAL A 97 0.291 -4.961 -2.237 1.00 0.00 H new ATOM 0 HG23 VAL A 97 -0.613 -3.436 -2.079 1.00 0.00 H new ATOM 1461 N VAL A 98 -1.695 -6.525 -2.424 1.00 0.00 N ATOM 1462 CA VAL A 98 -1.511 -7.663 -3.362 1.00 0.00 C ATOM 1463 C VAL A 98 -0.027 -7.758 -3.840 1.00 0.00 C ATOM 1464 O VAL A 98 0.441 -6.969 -4.669 1.00 0.00 O ATOM 1465 CB VAL A 98 -2.530 -7.569 -4.565 1.00 0.00 C ATOM 1466 CG1 VAL A 98 -2.484 -6.183 -5.261 1.00 0.00 C ATOM 1467 CG2 VAL A 98 -2.328 -8.735 -5.575 1.00 0.00 C ATOM 0 H VAL A 98 -1.930 -5.649 -2.890 1.00 0.00 H new ATOM 0 HA VAL A 98 -1.731 -8.590 -2.833 1.00 0.00 H new ATOM 0 HB VAL A 98 -3.531 -7.674 -4.147 1.00 0.00 H new ATOM 0 HG11 VAL A 98 -3.201 -6.164 -6.082 1.00 0.00 H new ATOM 0 HG12 VAL A 98 -2.737 -5.405 -4.540 1.00 0.00 H new ATOM 0 HG13 VAL A 98 -1.482 -6.005 -5.650 1.00 0.00 H new ATOM 0 HG21 VAL A 98 -3.046 -8.639 -6.390 1.00 0.00 H new ATOM 0 HG22 VAL A 98 -1.315 -8.697 -5.977 1.00 0.00 H new ATOM 0 HG23 VAL A 98 -2.481 -9.687 -5.067 1.00 0.00 H new ATOM 1477 N LEU A 99 0.689 -8.756 -3.292 1.00 0.00 N ATOM 1478 CA LEU A 99 2.159 -8.937 -3.458 1.00 0.00 C ATOM 1479 C LEU A 99 2.539 -9.345 -4.897 1.00 0.00 C ATOM 1480 O LEU A 99 3.544 -8.880 -5.436 1.00 0.00 O ATOM 1481 CB LEU A 99 2.681 -10.021 -2.466 1.00 0.00 C ATOM 1482 CG LEU A 99 2.782 -9.635 -0.951 1.00 0.00 C ATOM 1483 CD1 LEU A 99 1.480 -9.038 -0.393 1.00 0.00 C ATOM 1484 CD2 LEU A 99 3.236 -10.851 -0.118 1.00 0.00 C ATOM 0 H LEU A 99 0.263 -9.477 -2.709 1.00 0.00 H new ATOM 0 HA LEU A 99 2.624 -7.975 -3.246 1.00 0.00 H new ATOM 0 HB2 LEU A 99 2.030 -10.891 -2.547 1.00 0.00 H new ATOM 0 HB3 LEU A 99 3.671 -10.332 -2.799 1.00 0.00 H new ATOM 0 HG LEU A 99 3.533 -8.849 -0.873 1.00 0.00 H new ATOM 0 HD11 LEU A 99 1.615 -8.792 0.660 1.00 0.00 H new ATOM 0 HD12 LEU A 99 1.227 -8.134 -0.948 1.00 0.00 H new ATOM 0 HD13 LEU A 99 0.674 -9.764 -0.495 1.00 0.00 H new ATOM 0 HD21 LEU A 99 3.302 -10.568 0.933 1.00 0.00 H new ATOM 0 HD22 LEU A 99 2.514 -11.660 -0.232 1.00 0.00 H new ATOM 0 HD23 LEU A 99 4.213 -11.186 -0.466 1.00 0.00 H new ATOM 1496 N GLN A 100 1.725 -10.237 -5.488 1.00 0.00 N ATOM 1497 CA GLN A 100 1.973 -10.798 -6.837 1.00 0.00 C ATOM 1498 C GLN A 100 1.806 -9.730 -7.945 1.00 0.00 C ATOM 1499 O GLN A 100 2.421 -9.828 -9.013 1.00 0.00 O ATOM 1500 CB GLN A 100 1.032 -12.002 -7.080 1.00 0.00 C ATOM 1501 CG GLN A 100 1.180 -13.127 -6.035 1.00 0.00 C ATOM 1502 CD GLN A 100 0.237 -14.302 -6.278 1.00 0.00 C ATOM 1503 OE1 GLN A 100 0.574 -15.249 -6.979 1.00 0.00 O ATOM 1504 NE2 GLN A 100 -0.957 -14.242 -5.720 1.00 0.00 N ATOM 0 H GLN A 100 0.876 -10.592 -5.048 1.00 0.00 H new ATOM 0 HA GLN A 100 3.008 -11.138 -6.881 1.00 0.00 H new ATOM 0 HB2 GLN A 100 0.000 -11.651 -7.079 1.00 0.00 H new ATOM 0 HB3 GLN A 100 1.229 -12.411 -8.071 1.00 0.00 H new ATOM 0 HG2 GLN A 100 2.209 -13.488 -6.042 1.00 0.00 H new ATOM 0 HG3 GLN A 100 0.992 -12.718 -5.042 1.00 0.00 H new ATOM 0 HE21 GLN A 100 -1.210 -13.441 -5.141 1.00 0.00 H new ATOM 0 HE22 GLN A 100 -1.627 -14.997 -5.867 1.00 0.00 H new ATOM 1513 N SER A 101 0.963 -8.718 -7.675 1.00 0.00 N ATOM 1514 CA SER A 101 0.785 -7.550 -8.569 1.00 0.00 C ATOM 1515 C SER A 101 1.875 -6.482 -8.298 1.00 0.00 C ATOM 1516 O SER A 101 2.262 -5.735 -9.203 1.00 0.00 O ATOM 1517 CB SER A 101 -0.627 -6.945 -8.382 1.00 0.00 C ATOM 1518 OG SER A 101 -0.890 -5.888 -9.294 1.00 0.00 O ATOM 0 H SER A 101 0.386 -8.682 -6.835 1.00 0.00 H new ATOM 0 HA SER A 101 0.887 -7.885 -9.601 1.00 0.00 H new ATOM 0 HB2 SER A 101 -1.374 -7.728 -8.512 1.00 0.00 H new ATOM 0 HB3 SER A 101 -0.728 -6.574 -7.362 1.00 0.00 H new ATOM 0 HG SER A 101 -1.793 -5.539 -9.139 1.00 0.00 H new ATOM 1524 N THR A 102 2.360 -6.420 -7.038 1.00 0.00 N ATOM 1525 CA THR A 102 3.447 -5.498 -6.632 1.00 0.00 C ATOM 1526 C THR A 102 4.810 -6.005 -7.160 1.00 0.00 C ATOM 1527 O THR A 102 5.398 -6.951 -6.619 1.00 0.00 O ATOM 1528 CB THR A 102 3.497 -5.315 -5.071 1.00 0.00 C ATOM 1529 OG1 THR A 102 2.235 -4.824 -4.584 1.00 0.00 O ATOM 1530 CG2 THR A 102 4.607 -4.344 -4.623 1.00 0.00 C ATOM 0 H THR A 102 2.012 -7.003 -6.277 1.00 0.00 H new ATOM 0 HA THR A 102 3.237 -4.524 -7.073 1.00 0.00 H new ATOM 0 HB THR A 102 3.714 -6.298 -4.653 1.00 0.00 H new ATOM 0 HG1 THR A 102 1.575 -5.548 -4.599 1.00 0.00 H new ATOM 0 HG21 THR A 102 4.596 -4.255 -3.537 1.00 0.00 H new ATOM 0 HG22 THR A 102 5.576 -4.725 -4.946 1.00 0.00 H new ATOM 0 HG23 THR A 102 4.435 -3.364 -5.069 1.00 0.00 H new ATOM 1538 N GLU A 103 5.279 -5.383 -8.258 1.00 0.00 N ATOM 1539 CA GLU A 103 6.577 -5.710 -8.893 1.00 0.00 C ATOM 1540 C GLU A 103 7.767 -5.303 -7.978 1.00 0.00 C ATOM 1541 O GLU A 103 7.638 -4.408 -7.130 1.00 0.00 O ATOM 1542 CB GLU A 103 6.671 -5.012 -10.285 1.00 0.00 C ATOM 1543 CG GLU A 103 7.914 -5.373 -11.140 1.00 0.00 C ATOM 1544 CD GLU A 103 7.980 -6.861 -11.529 1.00 0.00 C ATOM 1545 OE1 GLU A 103 7.320 -7.260 -12.513 1.00 0.00 O ATOM 1546 OE2 GLU A 103 8.679 -7.641 -10.847 1.00 0.00 O ATOM 0 H GLU A 103 4.770 -4.638 -8.733 1.00 0.00 H new ATOM 0 HA GLU A 103 6.636 -6.789 -9.038 1.00 0.00 H new ATOM 0 HB2 GLU A 103 5.776 -5.261 -10.856 1.00 0.00 H new ATOM 0 HB3 GLU A 103 6.661 -3.933 -10.131 1.00 0.00 H new ATOM 0 HG2 GLU A 103 7.909 -4.768 -12.047 1.00 0.00 H new ATOM 0 HG3 GLU A 103 8.815 -5.110 -10.586 1.00 0.00 H new ATOM 1553 N LYS A 104 8.932 -5.958 -8.185 1.00 0.00 N ATOM 1554 CA LYS A 104 10.145 -5.787 -7.343 1.00 0.00 C ATOM 1555 C LYS A 104 10.724 -4.343 -7.391 1.00 0.00 C ATOM 1556 O LYS A 104 11.571 -3.991 -6.560 1.00 0.00 O ATOM 1557 CB LYS A 104 11.237 -6.844 -7.699 1.00 0.00 C ATOM 1558 CG LYS A 104 10.967 -8.320 -7.240 1.00 0.00 C ATOM 1559 CD LYS A 104 9.956 -9.114 -8.125 1.00 0.00 C ATOM 1560 CE LYS A 104 8.482 -9.039 -7.659 1.00 0.00 C ATOM 1561 NZ LYS A 104 7.559 -9.599 -8.680 1.00 0.00 N ATOM 0 H LYS A 104 9.061 -6.625 -8.945 1.00 0.00 H new ATOM 0 HA LYS A 104 9.827 -5.956 -6.314 1.00 0.00 H new ATOM 0 HB2 LYS A 104 11.371 -6.843 -8.781 1.00 0.00 H new ATOM 0 HB3 LYS A 104 12.181 -6.519 -7.261 1.00 0.00 H new ATOM 0 HG2 LYS A 104 11.914 -8.859 -7.226 1.00 0.00 H new ATOM 0 HG3 LYS A 104 10.594 -8.303 -6.216 1.00 0.00 H new ATOM 0 HD2 LYS A 104 10.018 -8.740 -9.147 1.00 0.00 H new ATOM 0 HD3 LYS A 104 10.261 -10.160 -8.150 1.00 0.00 H new ATOM 0 HE2 LYS A 104 8.367 -9.586 -6.724 1.00 0.00 H new ATOM 0 HE3 LYS A 104 8.216 -8.002 -7.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 6.575 -9.457 -8.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 7.712 -9.116 -9.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 7.743 -10.616 -8.793 1.00 0.00 H new ATOM 1575 N SER A 105 10.278 -3.530 -8.372 1.00 0.00 N ATOM 1576 CA SER A 105 10.593 -2.077 -8.433 1.00 0.00 C ATOM 1577 C SER A 105 10.140 -1.333 -7.145 1.00 0.00 C ATOM 1578 O SER A 105 10.850 -0.456 -6.639 1.00 0.00 O ATOM 1579 CB SER A 105 9.898 -1.453 -9.661 1.00 0.00 C ATOM 1580 OG SER A 105 10.181 -0.068 -9.802 1.00 0.00 O ATOM 0 H SER A 105 9.693 -3.854 -9.142 1.00 0.00 H new ATOM 0 HA SER A 105 11.675 -1.971 -8.516 1.00 0.00 H new ATOM 0 HB2 SER A 105 10.217 -1.979 -10.561 1.00 0.00 H new ATOM 0 HB3 SER A 105 8.821 -1.593 -9.575 1.00 0.00 H new ATOM 0 HG SER A 105 9.459 0.364 -10.304 1.00 0.00 H new ATOM 1586 N ALA A 106 8.957 -1.722 -6.617 1.00 0.00 N ATOM 1587 CA ALA A 106 8.357 -1.124 -5.393 1.00 0.00 C ATOM 1588 C ALA A 106 9.097 -1.538 -4.095 1.00 0.00 C ATOM 1589 O ALA A 106 9.007 -0.848 -3.077 1.00 0.00 O ATOM 1590 CB ALA A 106 6.874 -1.514 -5.291 1.00 0.00 C ATOM 0 H ALA A 106 8.386 -2.462 -7.026 1.00 0.00 H new ATOM 0 HA ALA A 106 8.456 -0.043 -5.488 1.00 0.00 H new ATOM 0 HB1 ALA A 106 6.443 -1.072 -4.393 1.00 0.00 H new ATOM 0 HB2 ALA A 106 6.340 -1.147 -6.168 1.00 0.00 H new ATOM 0 HB3 ALA A 106 6.786 -2.599 -5.240 1.00 0.00 H new ATOM 1596 N LEU A 107 9.820 -2.672 -4.146 1.00 0.00 N ATOM 1597 CA LEU A 107 10.611 -3.209 -2.998 1.00 0.00 C ATOM 1598 C LEU A 107 11.762 -2.262 -2.588 1.00 0.00 C ATOM 1599 O LEU A 107 12.241 -2.314 -1.453 1.00 0.00 O ATOM 1600 CB LEU A 107 11.169 -4.627 -3.340 1.00 0.00 C ATOM 1601 CG LEU A 107 10.185 -5.836 -3.169 1.00 0.00 C ATOM 1602 CD1 LEU A 107 8.816 -5.606 -3.845 1.00 0.00 C ATOM 1603 CD2 LEU A 107 10.846 -7.144 -3.664 1.00 0.00 C ATOM 0 H LEU A 107 9.879 -3.252 -4.983 1.00 0.00 H new ATOM 0 HA LEU A 107 9.936 -3.285 -2.146 1.00 0.00 H new ATOM 0 HB2 LEU A 107 11.516 -4.615 -4.373 1.00 0.00 H new ATOM 0 HB3 LEU A 107 12.042 -4.809 -2.713 1.00 0.00 H new ATOM 0 HG LEU A 107 9.978 -5.927 -2.103 1.00 0.00 H new ATOM 0 HD11 LEU A 107 8.182 -6.479 -3.690 1.00 0.00 H new ATOM 0 HD12 LEU A 107 8.338 -4.729 -3.409 1.00 0.00 H new ATOM 0 HD13 LEU A 107 8.960 -5.448 -4.914 1.00 0.00 H new ATOM 0 HD21 LEU A 107 10.150 -7.973 -3.538 1.00 0.00 H new ATOM 0 HD22 LEU A 107 11.105 -7.044 -4.718 1.00 0.00 H new ATOM 0 HD23 LEU A 107 11.749 -7.337 -3.085 1.00 0.00 H new ATOM 1615 N ARG A 108 12.192 -1.400 -3.519 1.00 0.00 N ATOM 1616 CA ARG A 108 13.227 -0.371 -3.258 1.00 0.00 C ATOM 1617 C ARG A 108 12.629 0.853 -2.500 1.00 0.00 C ATOM 1618 O ARG A 108 13.363 1.677 -1.947 1.00 0.00 O ATOM 1619 CB ARG A 108 13.868 0.073 -4.607 1.00 0.00 C ATOM 1620 CG ARG A 108 14.276 -1.104 -5.540 1.00 0.00 C ATOM 1621 CD ARG A 108 15.163 -0.667 -6.722 1.00 0.00 C ATOM 1622 NE ARG A 108 16.525 -0.313 -6.279 1.00 0.00 N ATOM 1623 CZ ARG A 108 17.381 0.444 -6.931 1.00 0.00 C ATOM 1624 NH1 ARG A 108 17.066 1.023 -8.052 1.00 0.00 N ATOM 1625 NH2 ARG A 108 18.559 0.623 -6.435 1.00 0.00 N ATOM 0 H ARG A 108 11.837 -1.390 -4.475 1.00 0.00 H new ATOM 0 HA ARG A 108 13.997 -0.803 -2.619 1.00 0.00 H new ATOM 0 HB2 ARG A 108 13.164 0.714 -5.137 1.00 0.00 H new ATOM 0 HB3 ARG A 108 14.751 0.676 -4.395 1.00 0.00 H new ATOM 0 HG2 ARG A 108 14.807 -1.855 -4.955 1.00 0.00 H new ATOM 0 HG3 ARG A 108 13.375 -1.580 -5.927 1.00 0.00 H new ATOM 0 HD2 ARG A 108 15.216 -1.472 -7.455 1.00 0.00 H new ATOM 0 HD3 ARG A 108 14.709 0.189 -7.221 1.00 0.00 H new ATOM 0 HE ARG A 108 16.832 -0.691 -5.383 1.00 0.00 H new ATOM 0 HH11 ARG A 108 16.135 0.896 -8.448 1.00 0.00 H new ATOM 0 HH12 ARG A 108 17.750 1.605 -8.536 1.00 0.00 H new ATOM 0 HH21 ARG A 108 18.813 0.181 -5.552 1.00 0.00 H new ATOM 0 HH22 ARG A 108 19.236 1.207 -6.926 1.00 0.00 H new ATOM 1639 N TYR A 109 11.281 0.939 -2.489 1.00 0.00 N ATOM 1640 CA TYR A 109 10.511 2.074 -1.912 1.00 0.00 C ATOM 1641 C TYR A 109 9.727 1.695 -0.628 1.00 0.00 C ATOM 1642 O TYR A 109 9.284 2.591 0.099 1.00 0.00 O ATOM 1643 CB TYR A 109 9.501 2.593 -2.967 1.00 0.00 C ATOM 1644 CG TYR A 109 10.134 3.248 -4.201 1.00 0.00 C ATOM 1645 CD1 TYR A 109 10.710 2.481 -5.217 1.00 0.00 C ATOM 1646 CD2 TYR A 109 10.154 4.638 -4.343 1.00 0.00 C ATOM 1647 CE1 TYR A 109 11.285 3.077 -6.322 1.00 0.00 C ATOM 1648 CE2 TYR A 109 10.724 5.234 -5.447 1.00 0.00 C ATOM 1649 CZ TYR A 109 11.290 4.453 -6.432 1.00 0.00 C ATOM 1650 OH TYR A 109 11.864 5.051 -7.525 1.00 0.00 O ATOM 0 H TYR A 109 10.684 0.213 -2.886 1.00 0.00 H new ATOM 0 HA TYR A 109 11.238 2.838 -1.638 1.00 0.00 H new ATOM 0 HB2 TYR A 109 8.880 1.759 -3.295 1.00 0.00 H new ATOM 0 HB3 TYR A 109 8.839 3.315 -2.490 1.00 0.00 H new ATOM 0 HD1 TYR A 109 10.705 1.404 -5.137 1.00 0.00 H new ATOM 0 HD2 TYR A 109 9.715 5.256 -3.574 1.00 0.00 H new ATOM 0 HE1 TYR A 109 11.729 2.469 -7.097 1.00 0.00 H new ATOM 0 HE2 TYR A 109 10.727 6.310 -5.540 1.00 0.00 H new ATOM 0 HH TYR A 109 11.781 6.024 -7.447 1.00 0.00 H new ATOM 1660 N VAL A 110 9.518 0.384 -0.363 1.00 0.00 N ATOM 1661 CA VAL A 110 8.679 -0.056 0.795 1.00 0.00 C ATOM 1662 C VAL A 110 9.192 -1.359 1.475 1.00 0.00 C ATOM 1663 O VAL A 110 8.900 -1.592 2.660 1.00 0.00 O ATOM 1664 CB VAL A 110 7.176 -0.231 0.347 1.00 0.00 C ATOM 1665 CG1 VAL A 110 6.979 -1.444 -0.608 1.00 0.00 C ATOM 1666 CG2 VAL A 110 6.237 -0.312 1.574 1.00 0.00 C ATOM 0 H VAL A 110 9.906 -0.379 -0.918 1.00 0.00 H new ATOM 0 HA VAL A 110 8.754 0.732 1.544 1.00 0.00 H new ATOM 0 HB VAL A 110 6.906 0.657 -0.224 1.00 0.00 H new ATOM 0 HG11 VAL A 110 5.928 -1.521 -0.887 1.00 0.00 H new ATOM 0 HG12 VAL A 110 7.583 -1.303 -1.504 1.00 0.00 H new ATOM 0 HG13 VAL A 110 7.288 -2.359 -0.103 1.00 0.00 H new ATOM 0 HG21 VAL A 110 5.207 -0.432 1.237 1.00 0.00 H new ATOM 0 HG22 VAL A 110 6.519 -1.165 2.192 1.00 0.00 H new ATOM 0 HG23 VAL A 110 6.323 0.604 2.159 1.00 0.00 H new ATOM 1676 N SER A 111 9.953 -2.176 0.704 1.00 0.00 N ATOM 1677 CA SER A 111 10.491 -3.511 1.120 1.00 0.00 C ATOM 1678 C SER A 111 9.443 -4.640 1.012 1.00 0.00 C ATOM 1679 O SER A 111 8.272 -4.456 1.345 1.00 0.00 O ATOM 1680 CB SER A 111 11.124 -3.506 2.542 1.00 0.00 C ATOM 1681 OG SER A 111 11.495 -4.808 2.970 1.00 0.00 O ATOM 0 H SER A 111 10.220 -1.926 -0.248 1.00 0.00 H new ATOM 0 HA SER A 111 11.288 -3.717 0.405 1.00 0.00 H new ATOM 0 HB2 SER A 111 12.003 -2.861 2.544 1.00 0.00 H new ATOM 0 HB3 SER A 111 10.415 -3.081 3.252 1.00 0.00 H new ATOM 0 HG SER A 111 11.889 -4.758 3.866 1.00 0.00 H new ATOM 1687 N LEU A 112 9.907 -5.811 0.539 1.00 0.00 N ATOM 1688 CA LEU A 112 9.122 -7.064 0.485 1.00 0.00 C ATOM 1689 C LEU A 112 8.689 -7.545 1.887 1.00 0.00 C ATOM 1690 O LEU A 112 7.584 -8.056 2.045 1.00 0.00 O ATOM 1691 CB LEU A 112 9.957 -8.156 -0.257 1.00 0.00 C ATOM 1692 CG LEU A 112 9.471 -9.662 -0.185 1.00 0.00 C ATOM 1693 CD1 LEU A 112 9.767 -10.429 -1.492 1.00 0.00 C ATOM 1694 CD2 LEU A 112 10.100 -10.414 1.026 1.00 0.00 C ATOM 0 H LEU A 112 10.854 -5.918 0.177 1.00 0.00 H new ATOM 0 HA LEU A 112 8.201 -6.872 -0.066 1.00 0.00 H new ATOM 0 HB2 LEU A 112 10.009 -7.875 -1.309 1.00 0.00 H new ATOM 0 HB3 LEU A 112 10.974 -8.117 0.134 1.00 0.00 H new ATOM 0 HG LEU A 112 8.390 -9.628 -0.048 1.00 0.00 H new ATOM 0 HD11 LEU A 112 9.417 -11.457 -1.398 1.00 0.00 H new ATOM 0 HD12 LEU A 112 9.253 -9.945 -2.322 1.00 0.00 H new ATOM 0 HD13 LEU A 112 10.841 -10.427 -1.680 1.00 0.00 H new ATOM 0 HD21 LEU A 112 9.742 -11.443 1.041 1.00 0.00 H new ATOM 0 HD22 LEU A 112 11.186 -10.409 0.933 1.00 0.00 H new ATOM 0 HD23 LEU A 112 9.812 -9.917 1.952 1.00 0.00 H new ATOM 1706 N ALA A 113 9.576 -7.387 2.888 1.00 0.00 N ATOM 1707 CA ALA A 113 9.339 -7.883 4.272 1.00 0.00 C ATOM 1708 C ALA A 113 8.062 -7.273 4.905 1.00 0.00 C ATOM 1709 O ALA A 113 7.372 -7.927 5.699 1.00 0.00 O ATOM 1710 CB ALA A 113 10.562 -7.590 5.148 1.00 0.00 C ATOM 0 H ALA A 113 10.473 -6.916 2.769 1.00 0.00 H new ATOM 0 HA ALA A 113 9.182 -8.960 4.213 1.00 0.00 H new ATOM 0 HB1 ALA A 113 10.381 -7.956 6.159 1.00 0.00 H new ATOM 0 HB2 ALA A 113 11.436 -8.091 4.732 1.00 0.00 H new ATOM 0 HB3 ALA A 113 10.739 -6.515 5.177 1.00 0.00 H new ATOM 1716 N ASP A 114 7.761 -6.016 4.525 1.00 0.00 N ATOM 1717 CA ASP A 114 6.528 -5.322 4.937 1.00 0.00 C ATOM 1718 C ASP A 114 5.296 -5.971 4.239 1.00 0.00 C ATOM 1719 O ASP A 114 4.272 -6.230 4.877 1.00 0.00 O ATOM 1720 CB ASP A 114 6.626 -3.793 4.608 1.00 0.00 C ATOM 1721 CG ASP A 114 5.905 -2.911 5.647 1.00 0.00 C ATOM 1722 OD1 ASP A 114 4.666 -2.765 5.572 1.00 0.00 O ATOM 1723 OD2 ASP A 114 6.578 -2.391 6.567 1.00 0.00 O ATOM 0 H ASP A 114 8.366 -5.455 3.925 1.00 0.00 H new ATOM 0 HA ASP A 114 6.403 -5.423 6.015 1.00 0.00 H new ATOM 0 HB2 ASP A 114 7.676 -3.503 4.558 1.00 0.00 H new ATOM 0 HB3 ASP A 114 6.197 -3.610 3.623 1.00 0.00 H new ATOM 1728 N LEU A 115 5.475 -6.341 2.951 1.00 0.00 N ATOM 1729 CA LEU A 115 4.375 -6.819 2.072 1.00 0.00 C ATOM 1730 C LEU A 115 3.881 -8.197 2.538 1.00 0.00 C ATOM 1731 O LEU A 115 2.673 -8.446 2.652 1.00 0.00 O ATOM 1732 CB LEU A 115 4.868 -6.925 0.599 1.00 0.00 C ATOM 1733 CG LEU A 115 5.508 -5.643 -0.006 1.00 0.00 C ATOM 1734 CD1 LEU A 115 5.967 -5.864 -1.456 1.00 0.00 C ATOM 1735 CD2 LEU A 115 4.566 -4.441 0.095 1.00 0.00 C ATOM 0 H LEU A 115 6.384 -6.318 2.489 1.00 0.00 H new ATOM 0 HA LEU A 115 3.556 -6.102 2.130 1.00 0.00 H new ATOM 0 HB2 LEU A 115 5.598 -7.733 0.539 1.00 0.00 H new ATOM 0 HB3 LEU A 115 4.022 -7.213 -0.025 1.00 0.00 H new ATOM 0 HG LEU A 115 6.394 -5.421 0.588 1.00 0.00 H new ATOM 0 HD11 LEU A 115 6.408 -4.945 -1.842 1.00 0.00 H new ATOM 0 HD12 LEU A 115 6.708 -6.663 -1.485 1.00 0.00 H new ATOM 0 HD13 LEU A 115 5.110 -6.141 -2.071 1.00 0.00 H new ATOM 0 HD21 LEU A 115 5.047 -3.564 -0.338 1.00 0.00 H new ATOM 0 HD22 LEU A 115 3.645 -4.654 -0.447 1.00 0.00 H new ATOM 0 HD23 LEU A 115 4.334 -4.248 1.142 1.00 0.00 H new ATOM 1747 N GLN A 116 4.865 -9.064 2.822 1.00 0.00 N ATOM 1748 CA GLN A 116 4.658 -10.456 3.266 1.00 0.00 C ATOM 1749 C GLN A 116 3.924 -10.490 4.605 1.00 0.00 C ATOM 1750 O GLN A 116 2.996 -11.263 4.788 1.00 0.00 O ATOM 1751 CB GLN A 116 6.038 -11.141 3.383 1.00 0.00 C ATOM 1752 CG GLN A 116 6.835 -11.136 2.066 1.00 0.00 C ATOM 1753 CD GLN A 116 6.408 -12.203 1.049 1.00 0.00 C ATOM 1754 OE1 GLN A 116 5.935 -13.277 1.404 1.00 0.00 O ATOM 1755 NE2 GLN A 116 6.581 -11.914 -0.228 1.00 0.00 N ATOM 0 H GLN A 116 5.851 -8.813 2.748 1.00 0.00 H new ATOM 0 HA GLN A 116 4.042 -10.988 2.541 1.00 0.00 H new ATOM 0 HB2 GLN A 116 6.621 -10.638 4.154 1.00 0.00 H new ATOM 0 HB3 GLN A 116 5.898 -12.171 3.711 1.00 0.00 H new ATOM 0 HG2 GLN A 116 6.738 -10.154 1.603 1.00 0.00 H new ATOM 0 HG3 GLN A 116 7.891 -11.277 2.297 1.00 0.00 H new ATOM 0 HE21 GLN A 116 6.977 -11.013 -0.498 1.00 0.00 H new ATOM 0 HE22 GLN A 116 6.319 -12.591 -0.944 1.00 0.00 H new ATOM 1764 N ALA A 117 4.356 -9.609 5.516 1.00 0.00 N ATOM 1765 CA ALA A 117 3.735 -9.442 6.848 1.00 0.00 C ATOM 1766 C ALA A 117 2.247 -8.993 6.779 1.00 0.00 C ATOM 1767 O ALA A 117 1.459 -9.323 7.670 1.00 0.00 O ATOM 1768 CB ALA A 117 4.565 -8.462 7.679 1.00 0.00 C ATOM 0 H ALA A 117 5.148 -8.987 5.355 1.00 0.00 H new ATOM 0 HA ALA A 117 3.728 -10.420 7.329 1.00 0.00 H new ATOM 0 HB1 ALA A 117 4.107 -8.339 8.661 1.00 0.00 H new ATOM 0 HB2 ALA A 117 5.577 -8.850 7.796 1.00 0.00 H new ATOM 0 HB3 ALA A 117 4.603 -7.497 7.173 1.00 0.00 H new ATOM 1774 N HIS A 118 1.865 -8.240 5.722 1.00 0.00 N ATOM 1775 CA HIS A 118 0.462 -7.766 5.540 1.00 0.00 C ATOM 1776 C HIS A 118 -0.397 -8.742 4.697 1.00 0.00 C ATOM 1777 O HIS A 118 -1.632 -8.644 4.716 1.00 0.00 O ATOM 1778 CB HIS A 118 0.439 -6.333 4.947 1.00 0.00 C ATOM 1779 CG HIS A 118 0.960 -5.296 5.910 1.00 0.00 C ATOM 1780 ND1 HIS A 118 2.092 -4.560 5.910 1.00 0.00 N flip ATOM 1781 CD2 HIS A 118 0.305 -4.962 7.070 1.00 0.00 C flip ATOM 1782 CE1 HIS A 118 2.102 -3.814 7.056 1.00 0.00 C flip ATOM 1783 NE2 HIS A 118 1.011 -4.076 7.737 1.00 0.00 N flip ATOM 0 H HIS A 118 2.502 -7.945 4.982 1.00 0.00 H new ATOM 0 HA HIS A 118 0.006 -7.737 6.529 1.00 0.00 H new ATOM 0 HB2 HIS A 118 1.038 -6.311 4.037 1.00 0.00 H new ATOM 0 HB3 HIS A 118 -0.582 -6.078 4.663 1.00 0.00 H new ATOM 0 HD1 HIS A 118 2.810 -4.560 5.186 1.00 0.00 H new ATOM 0 HD2 HIS A 118 -0.645 -5.366 7.386 1.00 0.00 H new ATOM 0 HE1 HIS A 118 2.878 -3.124 7.352 1.00 0.00 H new ATOM 1792 N ALA A 119 0.240 -9.664 3.945 1.00 0.00 N ATOM 1793 CA ALA A 119 -0.478 -10.800 3.313 1.00 0.00 C ATOM 1794 C ALA A 119 -0.683 -11.955 4.320 1.00 0.00 C ATOM 1795 O ALA A 119 -1.811 -12.278 4.703 1.00 0.00 O ATOM 1796 CB ALA A 119 0.271 -11.304 2.072 1.00 0.00 C ATOM 0 H ALA A 119 1.243 -9.648 3.759 1.00 0.00 H new ATOM 0 HA ALA A 119 -1.457 -10.438 3.000 1.00 0.00 H new ATOM 0 HB1 ALA A 119 -0.277 -12.136 1.629 1.00 0.00 H new ATOM 0 HB2 ALA A 119 0.355 -10.496 1.345 1.00 0.00 H new ATOM 0 HB3 ALA A 119 1.268 -11.638 2.359 1.00 0.00 H new