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 Set 1.1: A 40 THR OG1 : rot 16:sc= 0.433 USER MOD Set 1.2: A 105 SER OG : rot -116:sc= 0.152 USER MOD Single : A 42 CYS SG : rot 78:sc= 0.0047 USER MOD Single : A 45 MET CE :methyl -165:sc= -1.27 (180deg=-1.52!) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0973 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 79 CYS SG : rot -47:sc= -0.0874 USER MOD Single : A 81 CYS SG : rot 180:sc= 0 USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 86 GLN : amide:sc= -1.91! C(o=-1.9!,f=-6.3!) USER MOD Single : A 93 MET CE :methyl -123:sc= -1.23 (180deg=-3.34!) USER MOD Single : A 100 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 101 SER OG : rot 130:sc= -0.193 USER MOD Single : A 102 THR OG1 : rot 33:sc= 0.101 USER MOD Single : A 104 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00677) 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= -0.348 X(o=-0.35,f=-0.22) USER MOD Single : A 118 HIS : no HE2:sc= -0.478 X(o=-0.48,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 567 N THR A 40 6.712 2.383 -10.342 1.00 0.00 N ATOM 568 CA THR A 40 5.783 1.324 -10.796 1.00 0.00 C ATOM 569 C THR A 40 5.300 0.508 -9.579 1.00 0.00 C ATOM 570 O THR A 40 6.010 -0.375 -9.074 1.00 0.00 O ATOM 571 CB THR A 40 6.473 0.377 -11.849 1.00 0.00 C ATOM 572 OG1 THR A 40 7.356 1.140 -12.695 1.00 0.00 O ATOM 573 CG2 THR A 40 5.449 -0.374 -12.729 1.00 0.00 C ATOM 0 HA THR A 40 4.928 1.795 -11.281 1.00 0.00 H new ATOM 0 HB THR A 40 7.036 -0.367 -11.286 1.00 0.00 H new ATOM 0 HG1 THR A 40 7.532 2.011 -12.283 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.977 -1.013 -13.437 1.00 0.00 H new ATOM 0 HG22 THR A 40 4.806 -0.987 -12.097 1.00 0.00 H new ATOM 0 HG23 THR A 40 4.840 0.347 -13.275 1.00 0.00 H new ATOM 581 N VAL A 41 4.090 0.857 -9.096 1.00 0.00 N ATOM 582 CA VAL A 41 3.481 0.298 -7.872 1.00 0.00 C ATOM 583 C VAL A 41 1.979 0.024 -8.101 1.00 0.00 C ATOM 584 O VAL A 41 1.149 0.955 -8.073 1.00 0.00 O ATOM 585 CB VAL A 41 3.623 1.271 -6.630 1.00 0.00 C ATOM 586 CG1 VAL A 41 3.104 0.596 -5.327 1.00 0.00 C ATOM 587 CG2 VAL A 41 5.074 1.786 -6.453 1.00 0.00 C ATOM 0 H VAL A 41 3.497 1.549 -9.555 1.00 0.00 H new ATOM 0 HA VAL A 41 4.015 -0.627 -7.653 1.00 0.00 H new ATOM 0 HB VAL A 41 2.999 2.141 -6.833 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.214 1.287 -4.491 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.053 0.335 -5.446 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.682 -0.307 -5.130 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.122 2.449 -5.589 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.744 0.940 -6.299 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.378 2.331 -7.346 1.00 0.00 H new ATOM 597 N CYS A 42 1.630 -1.239 -8.357 1.00 0.00 N ATOM 598 CA CYS A 42 0.233 -1.690 -8.317 1.00 0.00 C ATOM 599 C CYS A 42 -0.001 -2.420 -6.985 1.00 0.00 C ATOM 600 O CYS A 42 0.381 -3.578 -6.812 1.00 0.00 O ATOM 601 CB CYS A 42 -0.073 -2.600 -9.524 1.00 0.00 C ATOM 602 SG CYS A 42 0.262 -1.804 -11.112 1.00 0.00 S ATOM 0 H CYS A 42 2.298 -1.972 -8.596 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.443 -0.837 -8.381 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.523 -3.509 -9.447 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.120 -2.901 -9.489 1.00 0.00 H new ATOM 0 HG CYS A 42 1.542 -1.808 -11.338 1.00 0.00 H new ATOM 608 N ALA A 43 -0.669 -1.732 -6.062 1.00 0.00 N ATOM 609 CA ALA A 43 -0.925 -2.213 -4.695 1.00 0.00 C ATOM 610 C ALA A 43 -2.390 -1.933 -4.372 1.00 0.00 C ATOM 611 O ALA A 43 -2.955 -0.947 -4.865 1.00 0.00 O ATOM 612 CB ALA A 43 0.028 -1.524 -3.687 1.00 0.00 C ATOM 0 H ALA A 43 -1.057 -0.806 -6.241 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.734 -3.283 -4.620 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.177 -1.893 -2.682 1.00 0.00 H new ATOM 0 HB2 ALA A 43 1.061 -1.748 -3.952 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.129 -0.446 -3.717 1.00 0.00 H new ATOM 618 N GLU A 44 -3.023 -2.786 -3.569 1.00 0.00 N ATOM 619 CA GLU A 44 -4.482 -2.719 -3.384 1.00 0.00 C ATOM 620 C GLU A 44 -4.846 -2.477 -1.912 1.00 0.00 C ATOM 621 O GLU A 44 -4.663 -3.348 -1.056 1.00 0.00 O ATOM 622 CB GLU A 44 -5.136 -4.007 -3.932 1.00 0.00 C ATOM 623 CG GLU A 44 -6.621 -3.851 -4.227 1.00 0.00 C ATOM 624 CD GLU A 44 -7.230 -5.080 -4.924 1.00 0.00 C ATOM 625 OE1 GLU A 44 -7.467 -6.101 -4.251 1.00 0.00 O ATOM 626 OE2 GLU A 44 -7.434 -5.043 -6.157 1.00 0.00 O ATOM 0 H GLU A 44 -2.561 -3.525 -3.039 1.00 0.00 H new ATOM 0 HA GLU A 44 -4.871 -1.870 -3.947 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.621 -4.307 -4.845 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.999 -4.811 -3.209 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.154 -3.669 -3.294 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.770 -2.973 -4.856 1.00 0.00 H new ATOM 633 N MET A 45 -5.345 -1.265 -1.644 1.00 0.00 N ATOM 634 CA MET A 45 -5.757 -0.817 -0.303 1.00 0.00 C ATOM 635 C MET A 45 -7.270 -1.058 -0.088 1.00 0.00 C ATOM 636 O MET A 45 -8.053 -1.036 -1.049 1.00 0.00 O ATOM 637 CB MET A 45 -5.429 0.696 -0.153 1.00 0.00 C ATOM 638 CG MET A 45 -4.013 1.057 -0.619 1.00 0.00 C ATOM 639 SD MET A 45 -2.714 0.246 0.329 1.00 0.00 S ATOM 640 CE MET A 45 -2.806 1.148 1.869 1.00 0.00 C ATOM 0 H MET A 45 -5.477 -0.554 -2.363 1.00 0.00 H new ATOM 0 HA MET A 45 -5.214 -1.389 0.450 1.00 0.00 H new ATOM 0 HB2 MET A 45 -6.152 1.276 -0.726 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.545 0.984 0.892 1.00 0.00 H new ATOM 0 HG2 MET A 45 -3.906 0.789 -1.670 1.00 0.00 H new ATOM 0 HG3 MET A 45 -3.881 2.137 -0.551 1.00 0.00 H new ATOM 0 HE1 MET A 45 -1.909 0.956 2.457 1.00 0.00 H new ATOM 0 HE2 MET A 45 -2.882 2.215 1.662 1.00 0.00 H new ATOM 0 HE3 MET A 45 -3.683 0.824 2.429 1.00 0.00 H new ATOM 650 N THR A 46 -7.669 -1.280 1.177 1.00 0.00 N ATOM 651 CA THR A 46 -9.097 -1.351 1.567 1.00 0.00 C ATOM 652 C THR A 46 -9.643 0.070 1.781 1.00 0.00 C ATOM 653 O THR A 46 -8.870 0.987 2.079 1.00 0.00 O ATOM 654 CB THR A 46 -9.307 -2.172 2.883 1.00 0.00 C ATOM 655 OG1 THR A 46 -8.618 -1.531 3.976 1.00 0.00 O ATOM 656 CG2 THR A 46 -8.817 -3.628 2.738 1.00 0.00 C ATOM 0 H THR A 46 -7.022 -1.415 1.954 1.00 0.00 H new ATOM 0 HA THR A 46 -9.630 -1.855 0.761 1.00 0.00 H new ATOM 0 HB THR A 46 -10.377 -2.201 3.087 1.00 0.00 H new ATOM 0 HG1 THR A 46 -8.754 -2.048 4.797 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.981 -4.162 3.674 1.00 0.00 H new ATOM 0 HG22 THR A 46 -9.370 -4.120 1.938 1.00 0.00 H new ATOM 0 HG23 THR A 46 -7.753 -3.632 2.500 1.00 0.00 H new ATOM 664 N GLU A 47 -10.969 0.252 1.648 1.00 0.00 N ATOM 665 CA GLU A 47 -11.618 1.576 1.801 1.00 0.00 C ATOM 666 C GLU A 47 -11.363 2.189 3.199 1.00 0.00 C ATOM 667 O GLU A 47 -11.366 3.400 3.344 1.00 0.00 O ATOM 668 CB GLU A 47 -13.131 1.514 1.464 1.00 0.00 C ATOM 669 CG GLU A 47 -13.754 2.900 1.157 1.00 0.00 C ATOM 670 CD GLU A 47 -15.186 2.830 0.592 1.00 0.00 C ATOM 671 OE1 GLU A 47 -16.099 2.396 1.320 1.00 0.00 O ATOM 672 OE2 GLU A 47 -15.400 3.202 -0.585 1.00 0.00 O ATOM 0 H GLU A 47 -11.620 -0.504 1.434 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.154 2.244 1.076 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -13.277 0.860 0.604 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -13.663 1.063 2.301 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -13.763 3.494 2.071 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -13.118 3.423 0.443 1.00 0.00 H new ATOM 679 N GLU A 48 -11.144 1.330 4.212 1.00 0.00 N ATOM 680 CA GLU A 48 -10.693 1.741 5.561 1.00 0.00 C ATOM 681 C GLU A 48 -9.461 2.706 5.494 1.00 0.00 C ATOM 682 O GLU A 48 -9.376 3.676 6.255 1.00 0.00 O ATOM 683 CB GLU A 48 -10.358 0.456 6.365 1.00 0.00 C ATOM 684 CG GLU A 48 -9.766 0.672 7.769 1.00 0.00 C ATOM 685 CD GLU A 48 -10.685 1.442 8.736 1.00 0.00 C ATOM 686 OE1 GLU A 48 -11.798 0.952 9.031 1.00 0.00 O ATOM 687 OE2 GLU A 48 -10.300 2.528 9.218 1.00 0.00 O ATOM 0 H GLU A 48 -11.275 0.323 4.120 1.00 0.00 H new ATOM 0 HA GLU A 48 -11.487 2.298 6.057 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -11.269 -0.134 6.464 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -9.654 -0.139 5.783 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -9.533 -0.299 8.205 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.825 1.213 7.674 1.00 0.00 H new ATOM 694 N PHE A 49 -8.530 2.447 4.551 1.00 0.00 N ATOM 695 CA PHE A 49 -7.408 3.366 4.264 1.00 0.00 C ATOM 696 C PHE A 49 -7.872 4.633 3.497 1.00 0.00 C ATOM 697 O PHE A 49 -7.558 5.745 3.906 1.00 0.00 O ATOM 698 CB PHE A 49 -6.274 2.656 3.473 1.00 0.00 C ATOM 699 CG PHE A 49 -5.168 3.625 3.033 1.00 0.00 C ATOM 700 CD1 PHE A 49 -4.294 4.184 3.970 1.00 0.00 C ATOM 701 CD2 PHE A 49 -5.036 4.022 1.696 1.00 0.00 C ATOM 702 CE1 PHE A 49 -3.326 5.091 3.585 1.00 0.00 C ATOM 703 CE2 PHE A 49 -4.071 4.934 1.317 1.00 0.00 C ATOM 704 CZ PHE A 49 -3.216 5.466 2.261 1.00 0.00 C ATOM 0 H PHE A 49 -8.534 1.606 3.974 1.00 0.00 H new ATOM 0 HA PHE A 49 -7.015 3.679 5.231 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.840 1.871 4.093 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -6.698 2.170 2.594 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.377 3.903 5.009 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -5.699 3.608 0.950 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.654 5.507 4.321 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -3.985 5.231 0.282 1.00 0.00 H new ATOM 0 HZ PHE A 49 -2.460 6.177 1.963 1.00 0.00 H new ATOM 714 N LEU A 50 -8.582 4.453 2.364 1.00 0.00 N ATOM 715 CA LEU A 50 -8.910 5.581 1.437 1.00 0.00 C ATOM 716 C LEU A 50 -9.886 6.612 2.078 1.00 0.00 C ATOM 717 O LEU A 50 -9.892 7.785 1.700 1.00 0.00 O ATOM 718 CB LEU A 50 -9.435 5.062 0.059 1.00 0.00 C ATOM 719 CG LEU A 50 -8.407 4.263 -0.820 1.00 0.00 C ATOM 720 CD1 LEU A 50 -8.262 2.812 -0.361 1.00 0.00 C ATOM 721 CD2 LEU A 50 -8.762 4.321 -2.320 1.00 0.00 C ATOM 0 H LEU A 50 -8.942 3.548 2.061 1.00 0.00 H new ATOM 0 HA LEU A 50 -7.977 6.113 1.249 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -10.299 4.423 0.241 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.786 5.918 -0.518 1.00 0.00 H new ATOM 0 HG LEU A 50 -7.444 4.754 -0.683 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.541 2.299 -0.998 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.914 2.790 0.672 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.227 2.311 -0.429 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -8.025 3.756 -2.890 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -9.751 3.890 -2.477 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -8.761 5.358 -2.654 1.00 0.00 H new ATOM 733 N LEU A 51 -10.691 6.151 3.056 1.00 0.00 N ATOM 734 CA LEU A 51 -11.540 7.019 3.905 1.00 0.00 C ATOM 735 C LEU A 51 -10.678 7.794 4.933 1.00 0.00 C ATOM 736 O LEU A 51 -10.924 8.969 5.183 1.00 0.00 O ATOM 737 CB LEU A 51 -12.636 6.187 4.628 1.00 0.00 C ATOM 738 CG LEU A 51 -13.727 5.549 3.714 1.00 0.00 C ATOM 739 CD1 LEU A 51 -14.721 4.694 4.532 1.00 0.00 C ATOM 740 CD2 LEU A 51 -14.460 6.623 2.880 1.00 0.00 C ATOM 0 H LEU A 51 -10.773 5.160 3.283 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.035 7.743 3.257 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -12.148 5.389 5.188 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -13.131 6.830 5.356 1.00 0.00 H new ATOM 0 HG LEU A 51 -13.220 4.882 3.017 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -15.467 4.265 3.864 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -14.182 3.892 5.037 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -15.216 5.321 5.274 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -15.214 6.146 2.254 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -14.942 7.336 3.548 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -13.742 7.146 2.248 1.00 0.00 H new ATOM 752 N PHE A 52 -9.670 7.117 5.520 1.00 0.00 N ATOM 753 CA PHE A 52 -8.689 7.750 6.445 1.00 0.00 C ATOM 754 C PHE A 52 -7.899 8.879 5.729 1.00 0.00 C ATOM 755 O PHE A 52 -7.759 9.987 6.253 1.00 0.00 O ATOM 756 CB PHE A 52 -7.724 6.667 7.007 1.00 0.00 C ATOM 757 CG PHE A 52 -6.557 7.203 7.842 1.00 0.00 C ATOM 758 CD1 PHE A 52 -6.770 7.731 9.117 1.00 0.00 C ATOM 759 CD2 PHE A 52 -5.245 7.177 7.352 1.00 0.00 C ATOM 760 CE1 PHE A 52 -5.717 8.213 9.870 1.00 0.00 C ATOM 761 CE2 PHE A 52 -4.193 7.660 8.110 1.00 0.00 C ATOM 762 CZ PHE A 52 -4.429 8.177 9.368 1.00 0.00 C ATOM 0 H PHE A 52 -9.508 6.121 5.372 1.00 0.00 H new ATOM 0 HA PHE A 52 -9.231 8.204 7.275 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -8.300 5.973 7.620 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -7.320 6.095 6.172 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -7.772 7.763 9.520 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -5.052 6.774 6.369 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -5.900 8.619 10.854 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.187 7.633 7.717 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.608 8.553 9.960 1.00 0.00 H new ATOM 772 N SER A 53 -7.414 8.576 4.516 1.00 0.00 N ATOM 773 CA SER A 53 -6.630 9.520 3.687 1.00 0.00 C ATOM 774 C SER A 53 -7.464 10.753 3.278 1.00 0.00 C ATOM 775 O SER A 53 -6.954 11.876 3.248 1.00 0.00 O ATOM 776 CB SER A 53 -6.101 8.797 2.422 1.00 0.00 C ATOM 777 OG SER A 53 -5.360 9.669 1.577 1.00 0.00 O ATOM 0 H SER A 53 -7.552 7.667 4.075 1.00 0.00 H new ATOM 0 HA SER A 53 -5.791 9.872 4.287 1.00 0.00 H new ATOM 0 HB2 SER A 53 -5.470 7.960 2.721 1.00 0.00 H new ATOM 0 HB3 SER A 53 -6.941 8.381 1.865 1.00 0.00 H new ATOM 0 HG SER A 53 -5.044 9.174 0.793 1.00 0.00 H new ATOM 1109 N ALA A 74 -11.252 2.139 -4.259 1.00 0.00 N ATOM 1110 CA ALA A 74 -11.027 1.356 -3.031 1.00 0.00 C ATOM 1111 C ALA A 74 -11.157 -0.162 -3.313 1.00 0.00 C ATOM 1112 O ALA A 74 -12.246 -0.741 -3.214 1.00 0.00 O ATOM 1113 CB ALA A 74 -11.998 1.822 -1.943 1.00 0.00 C ATOM 0 HA ALA A 74 -10.010 1.524 -2.675 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -11.832 1.243 -1.035 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -11.831 2.879 -1.735 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -13.023 1.676 -2.284 1.00 0.00 H new ATOM 1119 N GLY A 75 -10.028 -0.780 -3.719 1.00 0.00 N ATOM 1120 CA GLY A 75 -9.978 -2.205 -4.076 1.00 0.00 C ATOM 1121 C GLY A 75 -9.623 -2.463 -5.551 1.00 0.00 C ATOM 1122 O GLY A 75 -10.083 -3.446 -6.136 1.00 0.00 O ATOM 0 H GLY A 75 -9.131 -0.303 -3.807 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -9.244 -2.703 -3.443 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -10.945 -2.658 -3.860 1.00 0.00 H new ATOM 1126 N ASP A 76 -8.807 -1.570 -6.158 1.00 0.00 N ATOM 1127 CA ASP A 76 -8.201 -1.804 -7.499 1.00 0.00 C ATOM 1128 C ASP A 76 -6.659 -1.731 -7.419 1.00 0.00 C ATOM 1129 O ASP A 76 -6.095 -0.680 -7.130 1.00 0.00 O ATOM 1130 CB ASP A 76 -8.742 -0.792 -8.549 1.00 0.00 C ATOM 1131 CG ASP A 76 -10.214 -1.034 -8.922 1.00 0.00 C ATOM 1132 OD1 ASP A 76 -10.629 -2.213 -9.019 1.00 0.00 O ATOM 1133 OD2 ASP A 76 -10.952 -0.063 -9.166 1.00 0.00 O ATOM 0 H ASP A 76 -8.549 -0.675 -5.741 1.00 0.00 H new ATOM 0 HA ASP A 76 -8.486 -2.805 -7.823 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -8.635 0.220 -8.158 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -8.131 -0.852 -9.450 1.00 0.00 H new ATOM 1138 N ARG A 77 -5.994 -2.873 -7.657 1.00 0.00 N ATOM 1139 CA ARG A 77 -4.517 -2.960 -7.681 1.00 0.00 C ATOM 1140 C ARG A 77 -3.929 -2.226 -8.927 1.00 0.00 C ATOM 1141 O ARG A 77 -3.738 -2.812 -10.005 1.00 0.00 O ATOM 1142 CB ARG A 77 -4.110 -4.465 -7.607 1.00 0.00 C ATOM 1143 CG ARG A 77 -4.733 -5.372 -8.712 1.00 0.00 C ATOM 1144 CD ARG A 77 -4.707 -6.874 -8.371 1.00 0.00 C ATOM 1145 NE ARG A 77 -5.583 -7.182 -7.234 1.00 0.00 N ATOM 1146 CZ ARG A 77 -5.874 -8.376 -6.775 1.00 0.00 C ATOM 1147 NH1 ARG A 77 -5.343 -9.453 -7.267 1.00 0.00 N ATOM 1148 NH2 ARG A 77 -6.707 -8.479 -5.803 1.00 0.00 N ATOM 0 H ARG A 77 -6.460 -3.762 -7.838 1.00 0.00 H new ATOM 0 HA ARG A 77 -4.093 -2.448 -6.817 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -3.024 -4.536 -7.670 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -4.399 -4.856 -6.632 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -5.765 -5.065 -8.882 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -4.195 -5.212 -9.646 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -5.021 -7.451 -9.241 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -3.686 -7.178 -8.138 1.00 0.00 H new ATOM 0 HE ARG A 77 -6.008 -6.389 -6.753 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -4.676 -9.387 -8.036 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -5.593 -10.365 -6.885 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -7.129 -7.641 -5.402 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -6.946 -9.398 -5.432 1.00 0.00 H new ATOM 1162 N TRP A 78 -3.644 -0.917 -8.743 1.00 0.00 N ATOM 1163 CA TRP A 78 -3.259 0.011 -9.845 1.00 0.00 C ATOM 1164 C TRP A 78 -2.940 1.428 -9.293 1.00 0.00 C ATOM 1165 O TRP A 78 -3.597 1.882 -8.364 1.00 0.00 O ATOM 1166 CB TRP A 78 -4.415 0.097 -10.901 1.00 0.00 C ATOM 1167 CG TRP A 78 -4.235 1.150 -11.980 1.00 0.00 C ATOM 1168 CD1 TRP A 78 -3.164 1.307 -12.807 1.00 0.00 C ATOM 1169 CD2 TRP A 78 -5.162 2.193 -12.336 1.00 0.00 C ATOM 1170 NE1 TRP A 78 -3.353 2.385 -13.629 1.00 0.00 N ATOM 1171 CE2 TRP A 78 -4.572 2.938 -13.371 1.00 0.00 C ATOM 1172 CE3 TRP A 78 -6.428 2.566 -11.876 1.00 0.00 C ATOM 1173 CZ2 TRP A 78 -5.200 4.038 -13.955 1.00 0.00 C ATOM 1174 CZ3 TRP A 78 -7.055 3.653 -12.460 1.00 0.00 C ATOM 1175 CH2 TRP A 78 -6.440 4.380 -13.490 1.00 0.00 C ATOM 0 H TRP A 78 -3.673 -0.468 -7.827 1.00 0.00 H new ATOM 0 HA TRP A 78 -2.361 -0.380 -10.323 1.00 0.00 H new ATOM 0 HB2 TRP A 78 -4.519 -0.876 -11.381 1.00 0.00 H new ATOM 0 HB3 TRP A 78 -5.350 0.295 -10.376 1.00 0.00 H new ATOM 0 HD1 TRP A 78 -2.291 0.672 -12.813 1.00 0.00 H new ATOM 0 HE1 TRP A 78 -2.687 2.721 -14.325 1.00 0.00 H new ATOM 0 HE3 TRP A 78 -6.908 2.016 -11.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 78 -4.724 4.599 -14.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 78 -8.036 3.947 -12.116 1.00 0.00 H new ATOM 0 HH2 TRP A 78 -6.955 5.225 -13.924 1.00 0.00 H new ATOM 1186 N CYS A 79 -1.891 2.082 -9.863 1.00 0.00 N ATOM 1187 CA CYS A 79 -1.586 3.547 -9.675 1.00 0.00 C ATOM 1188 C CYS A 79 -1.551 3.991 -8.189 1.00 0.00 C ATOM 1189 O CYS A 79 -1.866 5.143 -7.852 1.00 0.00 O ATOM 1190 CB CYS A 79 -2.600 4.399 -10.490 1.00 0.00 C ATOM 1191 SG CYS A 79 -2.256 6.180 -10.534 1.00 0.00 S ATOM 0 H CYS A 79 -1.222 1.612 -10.473 1.00 0.00 H new ATOM 0 HA CYS A 79 -0.576 3.714 -10.050 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -2.624 4.025 -11.513 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -3.595 4.248 -10.072 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.996 6.602 -9.332 1.00 0.00 H new ATOM 1197 N LEU A 80 -1.132 3.071 -7.303 1.00 0.00 N ATOM 1198 CA LEU A 80 -1.228 3.284 -5.850 1.00 0.00 C ATOM 1199 C LEU A 80 -0.055 4.146 -5.313 1.00 0.00 C ATOM 1200 O LEU A 80 -0.264 4.915 -4.373 1.00 0.00 O ATOM 1201 CB LEU A 80 -1.372 1.905 -5.110 1.00 0.00 C ATOM 1202 CG LEU A 80 -1.616 1.924 -3.553 1.00 0.00 C ATOM 1203 CD1 LEU A 80 -0.311 2.061 -2.737 1.00 0.00 C ATOM 1204 CD2 LEU A 80 -2.633 3.017 -3.166 1.00 0.00 C ATOM 0 H LEU A 80 -0.724 2.174 -7.568 1.00 0.00 H new ATOM 0 HA LEU A 80 -2.129 3.860 -5.640 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -2.198 1.363 -5.571 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -0.467 1.328 -5.299 1.00 0.00 H new ATOM 0 HG LEU A 80 -2.037 0.952 -3.295 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.546 2.068 -1.673 1.00 0.00 H new ATOM 0 HD12 LEU A 80 0.346 1.220 -2.958 1.00 0.00 H new ATOM 0 HD13 LEU A 80 0.189 2.992 -3.004 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -2.783 3.008 -2.086 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -2.253 3.992 -3.472 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -3.582 2.824 -3.666 1.00 0.00 H new ATOM 1216 N CYS A 81 1.156 4.025 -5.913 1.00 0.00 N ATOM 1217 CA CYS A 81 2.391 4.725 -5.431 1.00 0.00 C ATOM 1218 C CYS A 81 2.822 4.221 -4.025 1.00 0.00 C ATOM 1219 O CYS A 81 2.064 4.323 -3.063 1.00 0.00 O ATOM 1220 CB CYS A 81 2.225 6.272 -5.422 1.00 0.00 C ATOM 1221 SG CYS A 81 3.619 7.186 -4.710 1.00 0.00 S ATOM 0 H CYS A 81 1.312 3.446 -6.738 1.00 0.00 H new ATOM 0 HA CYS A 81 3.180 4.480 -6.142 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.072 6.612 -6.446 1.00 0.00 H new ATOM 0 HB3 CYS A 81 1.323 6.523 -4.864 1.00 0.00 H new ATOM 0 HG CYS A 81 3.371 8.461 -4.757 1.00 0.00 H new ATOM 1227 N ALA A 82 4.062 3.702 -3.918 1.00 0.00 N ATOM 1228 CA ALA A 82 4.542 2.998 -2.702 1.00 0.00 C ATOM 1229 C ALA A 82 4.541 3.901 -1.448 1.00 0.00 C ATOM 1230 O ALA A 82 4.339 3.410 -0.354 1.00 0.00 O ATOM 1231 CB ALA A 82 5.934 2.403 -2.944 1.00 0.00 C ATOM 0 H ALA A 82 4.757 3.756 -4.663 1.00 0.00 H new ATOM 0 HA ALA A 82 3.838 2.190 -2.503 1.00 0.00 H new ATOM 0 HB1 ALA A 82 6.272 1.890 -2.044 1.00 0.00 H new ATOM 0 HB2 ALA A 82 5.888 1.693 -3.770 1.00 0.00 H new ATOM 0 HB3 ALA A 82 6.633 3.202 -3.191 1.00 0.00 H new ATOM 1237 N SER A 83 4.735 5.219 -1.641 1.00 0.00 N ATOM 1238 CA SER A 83 4.684 6.231 -0.547 1.00 0.00 C ATOM 1239 C SER A 83 3.327 6.228 0.203 1.00 0.00 C ATOM 1240 O SER A 83 3.275 6.478 1.406 1.00 0.00 O ATOM 1241 CB SER A 83 4.944 7.643 -1.119 1.00 0.00 C ATOM 1242 OG SER A 83 6.193 7.710 -1.781 1.00 0.00 O ATOM 0 H SER A 83 4.932 5.622 -2.557 1.00 0.00 H new ATOM 0 HA SER A 83 5.461 5.962 0.169 1.00 0.00 H new ATOM 0 HB2 SER A 83 4.147 7.908 -1.814 1.00 0.00 H new ATOM 0 HB3 SER A 83 4.919 8.375 -0.311 1.00 0.00 H new ATOM 0 HG SER A 83 6.328 8.614 -2.133 1.00 0.00 H new ATOM 1248 N ARG A 84 2.246 5.937 -0.542 1.00 0.00 N ATOM 1249 CA ARG A 84 0.853 5.991 -0.032 1.00 0.00 C ATOM 1250 C ARG A 84 0.553 4.799 0.921 1.00 0.00 C ATOM 1251 O ARG A 84 -0.020 4.980 2.000 1.00 0.00 O ATOM 1252 CB ARG A 84 -0.114 6.012 -1.249 1.00 0.00 C ATOM 1253 CG ARG A 84 -1.548 6.499 -0.955 1.00 0.00 C ATOM 1254 CD ARG A 84 -2.388 6.651 -2.242 1.00 0.00 C ATOM 1255 NE ARG A 84 -1.749 7.568 -3.213 1.00 0.00 N ATOM 1256 CZ ARG A 84 -1.830 7.492 -4.531 1.00 0.00 C ATOM 1257 NH1 ARG A 84 -2.528 6.566 -5.124 1.00 0.00 N ATOM 1258 NH2 ARG A 84 -1.191 8.353 -5.251 1.00 0.00 N ATOM 0 H ARG A 84 2.308 5.656 -1.520 1.00 0.00 H new ATOM 0 HA ARG A 84 0.711 6.897 0.558 1.00 0.00 H new ATOM 0 HB2 ARG A 84 0.316 6.651 -2.020 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -0.170 5.005 -1.663 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -2.039 5.794 -0.284 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -1.505 7.456 -0.436 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -2.526 5.673 -2.703 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -3.379 7.026 -1.987 1.00 0.00 H new ATOM 0 HE ARG A 84 -1.193 8.332 -2.829 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -3.032 5.873 -4.570 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -2.571 6.534 -6.143 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -0.633 9.079 -4.802 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -1.244 8.307 -6.269 1.00 0.00 H new ATOM 1272 N TRP A 85 0.965 3.586 0.504 1.00 0.00 N ATOM 1273 CA TRP A 85 0.837 2.349 1.320 1.00 0.00 C ATOM 1274 C TRP A 85 1.883 2.324 2.479 1.00 0.00 C ATOM 1275 O TRP A 85 1.528 2.078 3.636 1.00 0.00 O ATOM 1276 CB TRP A 85 0.943 1.084 0.389 1.00 0.00 C ATOM 1277 CG TRP A 85 1.628 -0.106 1.007 1.00 0.00 C ATOM 1278 CD1 TRP A 85 2.908 -0.484 0.785 1.00 0.00 C ATOM 1279 CD2 TRP A 85 1.097 -1.038 1.961 1.00 0.00 C ATOM 1280 NE1 TRP A 85 3.232 -1.537 1.578 1.00 0.00 N ATOM 1281 CE2 TRP A 85 2.132 -1.920 2.287 1.00 0.00 C ATOM 1282 CE3 TRP A 85 -0.141 -1.205 2.569 1.00 0.00 C ATOM 1283 CZ2 TRP A 85 1.974 -2.954 3.206 1.00 0.00 C ATOM 1284 CZ3 TRP A 85 -0.305 -2.235 3.468 1.00 0.00 C ATOM 1285 CH2 TRP A 85 0.746 -3.098 3.783 1.00 0.00 C ATOM 0 H TRP A 85 1.397 3.429 -0.407 1.00 0.00 H new ATOM 0 HA TRP A 85 -0.144 2.335 1.794 1.00 0.00 H new ATOM 0 HB2 TRP A 85 -0.062 0.789 0.086 1.00 0.00 H new ATOM 0 HB3 TRP A 85 1.480 1.363 -0.518 1.00 0.00 H new ATOM 0 HD1 TRP A 85 3.576 -0.015 0.078 1.00 0.00 H new ATOM 0 HE1 TRP A 85 4.153 -1.973 1.635 1.00 0.00 H new ATOM 0 HE3 TRP A 85 -0.960 -0.539 2.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 85 2.791 -3.616 3.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 85 -1.266 -2.378 3.939 1.00 0.00 H new ATOM 0 HH2 TRP A 85 0.584 -3.893 4.496 1.00 0.00 H new ATOM 1296 N GLN A 86 3.173 2.532 2.127 1.00 0.00 N ATOM 1297 CA GLN A 86 4.313 2.519 3.088 1.00 0.00 C ATOM 1298 C GLN A 86 4.082 3.448 4.317 1.00 0.00 C ATOM 1299 O GLN A 86 4.462 3.114 5.446 1.00 0.00 O ATOM 1300 CB GLN A 86 5.618 2.912 2.355 1.00 0.00 C ATOM 1301 CG GLN A 86 6.915 2.914 3.208 1.00 0.00 C ATOM 1302 CD GLN A 86 7.087 1.715 4.156 1.00 0.00 C ATOM 1303 OE1 GLN A 86 6.728 0.586 3.851 1.00 0.00 O ATOM 1304 NE2 GLN A 86 7.581 1.976 5.341 1.00 0.00 N ATOM 0 H GLN A 86 3.459 2.715 1.165 1.00 0.00 H new ATOM 0 HA GLN A 86 4.395 1.504 3.477 1.00 0.00 H new ATOM 0 HB2 GLN A 86 5.760 2.227 1.519 1.00 0.00 H new ATOM 0 HB3 GLN A 86 5.486 3.908 1.932 1.00 0.00 H new ATOM 0 HG2 GLN A 86 7.772 2.948 2.535 1.00 0.00 H new ATOM 0 HG3 GLN A 86 6.938 3.829 3.800 1.00 0.00 H new ATOM 0 HE21 GLN A 86 7.874 2.925 5.574 1.00 0.00 H new ATOM 0 HE22 GLN A 86 7.673 1.230 6.031 1.00 0.00 H new ATOM 1313 N GLU A 87 3.456 4.612 4.074 1.00 0.00 N ATOM 1314 CA GLU A 87 3.099 5.569 5.146 1.00 0.00 C ATOM 1315 C GLU A 87 2.091 4.947 6.147 1.00 0.00 C ATOM 1316 O GLU A 87 2.241 5.101 7.360 1.00 0.00 O ATOM 1317 CB GLU A 87 2.527 6.877 4.536 1.00 0.00 C ATOM 1318 CG GLU A 87 2.124 7.958 5.568 1.00 0.00 C ATOM 1319 CD GLU A 87 1.661 9.275 4.916 1.00 0.00 C ATOM 1320 OE1 GLU A 87 0.581 9.292 4.284 1.00 0.00 O ATOM 1321 OE2 GLU A 87 2.380 10.296 5.012 1.00 0.00 O ATOM 0 H GLU A 87 3.184 4.918 3.140 1.00 0.00 H new ATOM 0 HA GLU A 87 4.008 5.809 5.697 1.00 0.00 H new ATOM 0 HB2 GLU A 87 3.270 7.300 3.860 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.654 6.628 3.934 1.00 0.00 H new ATOM 0 HG2 GLU A 87 1.323 7.570 6.197 1.00 0.00 H new ATOM 0 HG3 GLU A 87 2.972 8.162 6.221 1.00 0.00 H new ATOM 1328 N ALA A 88 1.083 4.229 5.611 1.00 0.00 N ATOM 1329 CA ALA A 88 0.075 3.501 6.426 1.00 0.00 C ATOM 1330 C ALA A 88 0.720 2.369 7.269 1.00 0.00 C ATOM 1331 O ALA A 88 0.248 2.069 8.373 1.00 0.00 O ATOM 1332 CB ALA A 88 -1.027 2.929 5.525 1.00 0.00 C ATOM 0 H ALA A 88 0.940 4.134 4.605 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.364 4.218 7.119 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -1.758 2.399 6.136 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.521 3.742 4.993 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -0.587 2.239 4.805 1.00 0.00 H new ATOM 1338 N PHE A 89 1.777 1.734 6.712 1.00 0.00 N ATOM 1339 CA PHE A 89 2.583 0.710 7.420 1.00 0.00 C ATOM 1340 C PHE A 89 3.255 1.306 8.682 1.00 0.00 C ATOM 1341 O PHE A 89 3.138 0.755 9.781 1.00 0.00 O ATOM 1342 CB PHE A 89 3.646 0.097 6.458 1.00 0.00 C ATOM 1343 CG PHE A 89 4.640 -0.851 7.143 1.00 0.00 C ATOM 1344 CD1 PHE A 89 4.246 -2.127 7.543 1.00 0.00 C ATOM 1345 CD2 PHE A 89 5.955 -0.454 7.417 1.00 0.00 C ATOM 1346 CE1 PHE A 89 5.128 -2.974 8.185 1.00 0.00 C ATOM 1347 CE2 PHE A 89 6.833 -1.305 8.062 1.00 0.00 C ATOM 1348 CZ PHE A 89 6.420 -2.565 8.446 1.00 0.00 C ATOM 0 H PHE A 89 2.096 1.916 5.760 1.00 0.00 H new ATOM 0 HA PHE A 89 1.915 -0.087 7.747 1.00 0.00 H new ATOM 0 HB2 PHE A 89 3.132 -0.445 5.664 1.00 0.00 H new ATOM 0 HB3 PHE A 89 4.201 0.907 5.984 1.00 0.00 H new ATOM 0 HD1 PHE A 89 3.237 -2.458 7.348 1.00 0.00 H new ATOM 0 HD2 PHE A 89 6.287 0.530 7.120 1.00 0.00 H new ATOM 0 HE1 PHE A 89 4.805 -3.960 8.484 1.00 0.00 H new ATOM 0 HE2 PHE A 89 7.844 -0.984 8.266 1.00 0.00 H new ATOM 0 HZ PHE A 89 7.107 -3.229 8.950 1.00 0.00 H new ATOM 1358 N GLU A 90 3.953 2.439 8.505 1.00 0.00 N ATOM 1359 CA GLU A 90 4.641 3.158 9.610 1.00 0.00 C ATOM 1360 C GLU A 90 3.641 3.819 10.593 1.00 0.00 C ATOM 1361 O GLU A 90 3.962 4.041 11.764 1.00 0.00 O ATOM 1362 CB GLU A 90 5.614 4.198 9.007 1.00 0.00 C ATOM 1363 CG GLU A 90 6.750 3.570 8.181 1.00 0.00 C ATOM 1364 CD GLU A 90 7.632 4.620 7.495 1.00 0.00 C ATOM 1365 OE1 GLU A 90 8.571 5.137 8.141 1.00 0.00 O ATOM 1366 OE2 GLU A 90 7.387 4.946 6.311 1.00 0.00 O ATOM 0 H GLU A 90 4.061 2.889 7.596 1.00 0.00 H new ATOM 0 HA GLU A 90 5.205 2.433 10.198 1.00 0.00 H new ATOM 0 HB2 GLU A 90 5.052 4.885 8.374 1.00 0.00 H new ATOM 0 HB3 GLU A 90 6.047 4.790 9.814 1.00 0.00 H new ATOM 0 HG2 GLU A 90 7.368 2.951 8.832 1.00 0.00 H new ATOM 0 HG3 GLU A 90 6.323 2.910 7.426 1.00 0.00 H new ATOM 1373 N ALA A 91 2.430 4.130 10.095 1.00 0.00 N ATOM 1374 CA ALA A 91 1.299 4.606 10.928 1.00 0.00 C ATOM 1375 C ALA A 91 0.589 3.430 11.661 1.00 0.00 C ATOM 1376 O ALA A 91 -0.224 3.651 12.567 1.00 0.00 O ATOM 1377 CB ALA A 91 0.297 5.386 10.053 1.00 0.00 C ATOM 0 H ALA A 91 2.203 4.060 9.103 1.00 0.00 H new ATOM 0 HA ALA A 91 1.699 5.270 11.694 1.00 0.00 H new ATOM 0 HB1 ALA A 91 -0.532 5.733 10.670 1.00 0.00 H new ATOM 0 HB2 ALA A 91 0.798 6.243 9.602 1.00 0.00 H new ATOM 0 HB3 ALA A 91 -0.084 4.734 9.267 1.00 0.00 H new ATOM 1383 N GLY A 92 0.878 2.184 11.221 1.00 0.00 N ATOM 1384 CA GLY A 92 0.340 0.964 11.852 1.00 0.00 C ATOM 1385 C GLY A 92 -1.023 0.515 11.307 1.00 0.00 C ATOM 1386 O GLY A 92 -1.384 -0.658 11.424 1.00 0.00 O ATOM 0 H GLY A 92 1.487 2.000 10.424 1.00 0.00 H new ATOM 0 HA2 GLY A 92 1.056 0.154 11.717 1.00 0.00 H new ATOM 0 HA3 GLY A 92 0.250 1.134 12.925 1.00 0.00 H new ATOM 1390 N MET A 93 -1.763 1.440 10.663 1.00 0.00 N ATOM 1391 CA MET A 93 -3.175 1.215 10.245 1.00 0.00 C ATOM 1392 C MET A 93 -3.297 0.487 8.873 1.00 0.00 C ATOM 1393 O MET A 93 -4.409 0.285 8.371 1.00 0.00 O ATOM 1394 CB MET A 93 -3.926 2.584 10.249 1.00 0.00 C ATOM 1395 CG MET A 93 -3.385 3.652 9.268 1.00 0.00 C ATOM 1396 SD MET A 93 -3.824 3.346 7.541 1.00 0.00 S ATOM 1397 CE MET A 93 -5.620 3.385 7.602 1.00 0.00 C ATOM 0 H MET A 93 -1.407 2.363 10.415 1.00 0.00 H new ATOM 0 HA MET A 93 -3.642 0.541 10.963 1.00 0.00 H new ATOM 0 HB2 MET A 93 -4.975 2.402 10.016 1.00 0.00 H new ATOM 0 HB3 MET A 93 -3.890 2.994 11.258 1.00 0.00 H new ATOM 0 HG2 MET A 93 -3.767 4.629 9.563 1.00 0.00 H new ATOM 0 HG3 MET A 93 -2.299 3.695 9.355 1.00 0.00 H new ATOM 0 HE1 MET A 93 -6.018 2.446 7.218 1.00 0.00 H new ATOM 0 HE2 MET A 93 -5.946 3.522 8.633 1.00 0.00 H new ATOM 0 HE3 MET A 93 -5.987 4.211 6.992 1.00 0.00 H new ATOM 1407 N ALA A 94 -2.142 0.070 8.315 1.00 0.00 N ATOM 1408 CA ALA A 94 -2.036 -0.603 6.999 1.00 0.00 C ATOM 1409 C ALA A 94 -2.940 -1.871 6.849 1.00 0.00 C ATOM 1410 O ALA A 94 -2.961 -2.731 7.743 1.00 0.00 O ATOM 1411 CB ALA A 94 -0.572 -0.983 6.751 1.00 0.00 C ATOM 0 H ALA A 94 -1.239 0.193 8.773 1.00 0.00 H new ATOM 0 HA ALA A 94 -2.396 0.109 6.256 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -0.484 -1.479 5.785 1.00 0.00 H new ATOM 0 HB2 ALA A 94 0.043 -0.083 6.755 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -0.233 -1.657 7.537 1.00 0.00 H new ATOM 1417 N PRO A 95 -3.708 -1.988 5.713 1.00 0.00 N ATOM 1418 CA PRO A 95 -4.492 -3.214 5.370 1.00 0.00 C ATOM 1419 C PRO A 95 -3.631 -4.345 4.715 1.00 0.00 C ATOM 1420 O PRO A 95 -2.437 -4.157 4.481 1.00 0.00 O ATOM 1421 CB PRO A 95 -5.530 -2.647 4.366 1.00 0.00 C ATOM 1422 CG PRO A 95 -4.788 -1.570 3.641 1.00 0.00 C ATOM 1423 CD PRO A 95 -3.910 -0.916 4.694 1.00 0.00 C ATOM 0 HA PRO A 95 -4.918 -3.700 6.248 1.00 0.00 H new ATOM 0 HB2 PRO A 95 -5.884 -3.418 3.681 1.00 0.00 H new ATOM 0 HB3 PRO A 95 -6.406 -2.251 4.880 1.00 0.00 H new ATOM 0 HG2 PRO A 95 -4.189 -1.982 2.829 1.00 0.00 H new ATOM 0 HG3 PRO A 95 -5.474 -0.849 3.197 1.00 0.00 H new ATOM 0 HD2 PRO A 95 -2.962 -0.583 4.272 1.00 0.00 H new ATOM 0 HD3 PRO A 95 -4.392 -0.039 5.127 1.00 0.00 H new ATOM 1431 N PRO A 96 -4.213 -5.564 4.450 1.00 0.00 N ATOM 1432 CA PRO A 96 -3.561 -6.582 3.574 1.00 0.00 C ATOM 1433 C PRO A 96 -3.405 -6.089 2.102 1.00 0.00 C ATOM 1434 O PRO A 96 -4.389 -5.690 1.460 1.00 0.00 O ATOM 1435 CB PRO A 96 -4.513 -7.808 3.671 1.00 0.00 C ATOM 1436 CG PRO A 96 -5.832 -7.241 4.119 1.00 0.00 C ATOM 1437 CD PRO A 96 -5.485 -6.081 5.031 1.00 0.00 C ATOM 0 HA PRO A 96 -2.542 -6.807 3.890 1.00 0.00 H new ATOM 0 HB2 PRO A 96 -4.606 -8.312 2.709 1.00 0.00 H new ATOM 0 HB3 PRO A 96 -4.138 -8.544 4.382 1.00 0.00 H new ATOM 0 HG2 PRO A 96 -6.425 -6.907 3.268 1.00 0.00 H new ATOM 0 HG3 PRO A 96 -6.423 -7.991 4.645 1.00 0.00 H new ATOM 0 HD2 PRO A 96 -6.266 -5.321 5.032 1.00 0.00 H new ATOM 0 HD3 PRO A 96 -5.354 -6.405 6.064 1.00 0.00 H new ATOM 1445 N VAL A 97 -2.160 -6.109 1.583 1.00 0.00 N ATOM 1446 CA VAL A 97 -1.844 -5.701 0.191 1.00 0.00 C ATOM 1447 C VAL A 97 -1.539 -6.945 -0.687 1.00 0.00 C ATOM 1448 O VAL A 97 -0.875 -7.882 -0.250 1.00 0.00 O ATOM 1449 CB VAL A 97 -0.641 -4.676 0.156 1.00 0.00 C ATOM 1450 CG1 VAL A 97 0.640 -5.255 0.805 1.00 0.00 C ATOM 1451 CG2 VAL A 97 -0.356 -4.183 -1.282 1.00 0.00 C ATOM 0 H VAL A 97 -1.342 -6.408 2.114 1.00 0.00 H new ATOM 0 HA VAL A 97 -2.719 -5.198 -0.221 1.00 0.00 H new ATOM 0 HB VAL A 97 -0.947 -3.817 0.753 1.00 0.00 H new ATOM 0 HG11 VAL A 97 1.439 -4.515 0.757 1.00 0.00 H new ATOM 0 HG12 VAL A 97 0.439 -5.505 1.847 1.00 0.00 H new ATOM 0 HG13 VAL A 97 0.945 -6.153 0.269 1.00 0.00 H new ATOM 0 HG21 VAL A 97 0.477 -3.480 -1.267 1.00 0.00 H new ATOM 0 HG22 VAL A 97 -0.102 -5.034 -1.915 1.00 0.00 H new ATOM 0 HG23 VAL A 97 -1.242 -3.687 -1.679 1.00 0.00 H new ATOM 1461 N VAL A 98 -2.057 -6.965 -1.922 1.00 0.00 N ATOM 1462 CA VAL A 98 -1.825 -8.082 -2.867 1.00 0.00 C ATOM 1463 C VAL A 98 -0.330 -8.147 -3.349 1.00 0.00 C ATOM 1464 O VAL A 98 0.128 -7.343 -4.176 1.00 0.00 O ATOM 1465 CB VAL A 98 -2.847 -8.026 -4.067 1.00 0.00 C ATOM 1466 CG1 VAL A 98 -2.833 -6.648 -4.766 1.00 0.00 C ATOM 1467 CG2 VAL A 98 -2.609 -9.181 -5.071 1.00 0.00 C ATOM 0 H VAL A 98 -2.643 -6.220 -2.298 1.00 0.00 H new ATOM 0 HA VAL A 98 -2.007 -9.014 -2.332 1.00 0.00 H new ATOM 0 HB VAL A 98 -3.844 -8.162 -3.649 1.00 0.00 H new ATOM 0 HG11 VAL A 98 -3.550 -6.649 -5.587 1.00 0.00 H new ATOM 0 HG12 VAL A 98 -3.104 -5.873 -4.049 1.00 0.00 H new ATOM 0 HG13 VAL A 98 -1.835 -6.448 -5.156 1.00 0.00 H new ATOM 0 HG21 VAL A 98 -3.331 -9.111 -5.884 1.00 0.00 H new ATOM 0 HG22 VAL A 98 -1.599 -9.110 -5.475 1.00 0.00 H new ATOM 0 HG23 VAL A 98 -2.729 -10.137 -4.561 1.00 0.00 H new ATOM 1477 N LEU A 99 0.416 -9.115 -2.771 1.00 0.00 N ATOM 1478 CA LEU A 99 1.853 -9.373 -3.067 1.00 0.00 C ATOM 1479 C LEU A 99 2.108 -9.688 -4.562 1.00 0.00 C ATOM 1480 O LEU A 99 3.082 -9.218 -5.157 1.00 0.00 O ATOM 1481 CB LEU A 99 2.347 -10.569 -2.199 1.00 0.00 C ATOM 1482 CG LEU A 99 2.352 -10.351 -0.651 1.00 0.00 C ATOM 1483 CD1 LEU A 99 2.626 -11.675 0.105 1.00 0.00 C ATOM 1484 CD2 LEU A 99 3.375 -9.267 -0.268 1.00 0.00 C ATOM 0 H LEU A 99 0.034 -9.753 -2.073 1.00 0.00 H new ATOM 0 HA LEU A 99 2.404 -8.463 -2.828 1.00 0.00 H new ATOM 0 HB2 LEU A 99 1.720 -11.433 -2.420 1.00 0.00 H new ATOM 0 HB3 LEU A 99 3.360 -10.822 -2.511 1.00 0.00 H new ATOM 0 HG LEU A 99 1.361 -10.009 -0.352 1.00 0.00 H new ATOM 0 HD11 LEU A 99 2.623 -11.488 1.179 1.00 0.00 H new ATOM 0 HD12 LEU A 99 1.850 -12.401 -0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 99 3.598 -12.069 -0.192 1.00 0.00 H new ATOM 0 HD21 LEU A 99 3.368 -9.126 0.813 1.00 0.00 H new ATOM 0 HD22 LEU A 99 4.370 -9.577 -0.587 1.00 0.00 H new ATOM 0 HD23 LEU A 99 3.113 -8.330 -0.758 1.00 0.00 H new ATOM 1496 N GLN A 100 1.204 -10.484 -5.158 1.00 0.00 N ATOM 1497 CA GLN A 100 1.331 -10.963 -6.555 1.00 0.00 C ATOM 1498 C GLN A 100 0.932 -9.891 -7.613 1.00 0.00 C ATOM 1499 O GLN A 100 0.875 -10.193 -8.808 1.00 0.00 O ATOM 1500 CB GLN A 100 0.502 -12.271 -6.723 1.00 0.00 C ATOM 1501 CG GLN A 100 -1.003 -12.141 -6.413 1.00 0.00 C ATOM 1502 CD GLN A 100 -1.733 -13.489 -6.373 1.00 0.00 C ATOM 1503 OE1 GLN A 100 -1.839 -14.126 -5.329 1.00 0.00 O ATOM 1504 NE2 GLN A 100 -2.216 -13.947 -7.507 1.00 0.00 N ATOM 0 H GLN A 100 0.362 -10.817 -4.689 1.00 0.00 H new ATOM 0 HA GLN A 100 2.385 -11.170 -6.743 1.00 0.00 H new ATOM 0 HB2 GLN A 100 0.616 -12.625 -7.748 1.00 0.00 H new ATOM 0 HB3 GLN A 100 0.925 -13.036 -6.073 1.00 0.00 H new ATOM 0 HG2 GLN A 100 -1.127 -11.640 -5.453 1.00 0.00 H new ATOM 0 HG3 GLN A 100 -1.469 -11.506 -7.167 1.00 0.00 H new ATOM 0 HE21 GLN A 100 -2.116 -13.400 -8.362 1.00 0.00 H new ATOM 0 HE22 GLN A 100 -2.691 -14.849 -7.532 1.00 0.00 H new ATOM 1513 N SER A 101 0.669 -8.644 -7.169 1.00 0.00 N ATOM 1514 CA SER A 101 0.415 -7.495 -8.083 1.00 0.00 C ATOM 1515 C SER A 101 1.465 -6.376 -7.910 1.00 0.00 C ATOM 1516 O SER A 101 1.673 -5.577 -8.823 1.00 0.00 O ATOM 1517 CB SER A 101 -0.994 -6.924 -7.856 1.00 0.00 C ATOM 1518 OG SER A 101 -1.278 -5.843 -8.737 1.00 0.00 O ATOM 0 H SER A 101 0.625 -8.400 -6.180 1.00 0.00 H new ATOM 0 HA SER A 101 0.492 -7.874 -9.102 1.00 0.00 H new ATOM 0 HB2 SER A 101 -1.733 -7.713 -8.000 1.00 0.00 H new ATOM 0 HB3 SER A 101 -1.086 -6.585 -6.824 1.00 0.00 H new ATOM 0 HG SER A 101 -2.143 -5.995 -9.173 1.00 0.00 H new ATOM 1524 N THR A 102 2.087 -6.294 -6.717 1.00 0.00 N ATOM 1525 CA THR A 102 3.157 -5.309 -6.442 1.00 0.00 C ATOM 1526 C THR A 102 4.440 -5.643 -7.237 1.00 0.00 C ATOM 1527 O THR A 102 5.037 -6.702 -7.030 1.00 0.00 O ATOM 1528 CB THR A 102 3.474 -5.229 -4.901 1.00 0.00 C ATOM 1529 OG1 THR A 102 3.582 -6.546 -4.329 1.00 0.00 O ATOM 1530 CG2 THR A 102 2.409 -4.429 -4.133 1.00 0.00 C ATOM 0 H THR A 102 1.867 -6.899 -5.926 1.00 0.00 H new ATOM 0 HA THR A 102 2.795 -4.334 -6.768 1.00 0.00 H new ATOM 0 HB THR A 102 4.428 -4.710 -4.806 1.00 0.00 H new ATOM 0 HG1 THR A 102 3.949 -7.163 -4.996 1.00 0.00 H new ATOM 0 HG21 THR A 102 2.669 -4.400 -3.075 1.00 0.00 H new ATOM 0 HG22 THR A 102 2.365 -3.412 -4.524 1.00 0.00 H new ATOM 0 HG23 THR A 102 1.437 -4.907 -4.255 1.00 0.00 H new ATOM 1538 N GLU A 103 4.826 -4.750 -8.175 1.00 0.00 N ATOM 1539 CA GLU A 103 6.084 -4.887 -8.954 1.00 0.00 C ATOM 1540 C GLU A 103 7.344 -4.789 -8.047 1.00 0.00 C ATOM 1541 O GLU A 103 7.276 -4.263 -6.936 1.00 0.00 O ATOM 1542 CB GLU A 103 6.177 -3.799 -10.072 1.00 0.00 C ATOM 1543 CG GLU A 103 5.156 -3.919 -11.232 1.00 0.00 C ATOM 1544 CD GLU A 103 3.701 -3.569 -10.859 1.00 0.00 C ATOM 1545 OE1 GLU A 103 3.488 -2.524 -10.208 1.00 0.00 O ATOM 1546 OE2 GLU A 103 2.770 -4.311 -11.250 1.00 0.00 O ATOM 0 H GLU A 103 4.283 -3.921 -8.414 1.00 0.00 H new ATOM 0 HA GLU A 103 6.057 -5.877 -9.410 1.00 0.00 H new ATOM 0 HB2 GLU A 103 6.055 -2.820 -9.608 1.00 0.00 H new ATOM 0 HB3 GLU A 103 7.181 -3.828 -10.495 1.00 0.00 H new ATOM 0 HG2 GLU A 103 5.474 -3.266 -12.045 1.00 0.00 H new ATOM 0 HG3 GLU A 103 5.182 -4.939 -11.614 1.00 0.00 H new ATOM 1553 N LYS A 104 8.501 -5.282 -8.538 1.00 0.00 N ATOM 1554 CA LYS A 104 9.794 -5.140 -7.818 1.00 0.00 C ATOM 1555 C LYS A 104 10.202 -3.634 -7.758 1.00 0.00 C ATOM 1556 O LYS A 104 10.877 -3.193 -6.828 1.00 0.00 O ATOM 1557 CB LYS A 104 10.890 -6.028 -8.501 1.00 0.00 C ATOM 1558 CG LYS A 104 12.032 -6.547 -7.574 1.00 0.00 C ATOM 1559 CD LYS A 104 12.993 -5.442 -7.067 1.00 0.00 C ATOM 1560 CE LYS A 104 14.063 -5.968 -6.100 1.00 0.00 C ATOM 1561 NZ LYS A 104 14.988 -6.935 -6.751 1.00 0.00 N ATOM 0 H LYS A 104 8.571 -5.780 -9.425 1.00 0.00 H new ATOM 0 HA LYS A 104 9.688 -5.492 -6.792 1.00 0.00 H new ATOM 0 HB2 LYS A 104 10.399 -6.889 -8.955 1.00 0.00 H new ATOM 0 HB3 LYS A 104 11.340 -5.454 -9.311 1.00 0.00 H new ATOM 0 HG2 LYS A 104 11.587 -7.048 -6.714 1.00 0.00 H new ATOM 0 HG3 LYS A 104 12.611 -7.296 -8.115 1.00 0.00 H new ATOM 0 HD2 LYS A 104 13.483 -4.975 -7.922 1.00 0.00 H new ATOM 0 HD3 LYS A 104 12.413 -4.665 -6.569 1.00 0.00 H new ATOM 0 HE2 LYS A 104 14.637 -5.129 -5.706 1.00 0.00 H new ATOM 0 HE3 LYS A 104 13.577 -6.449 -5.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 15.712 -7.236 -6.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 14.451 -7.765 -7.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 15.448 -6.481 -7.566 1.00 0.00 H new ATOM 1575 N SER A 105 9.745 -2.851 -8.756 1.00 0.00 N ATOM 1576 CA SER A 105 9.916 -1.375 -8.777 1.00 0.00 C ATOM 1577 C SER A 105 9.241 -0.699 -7.553 1.00 0.00 C ATOM 1578 O SER A 105 9.686 0.358 -7.102 1.00 0.00 O ATOM 1579 CB SER A 105 9.356 -0.800 -10.098 1.00 0.00 C ATOM 1580 OG SER A 105 9.508 0.612 -10.179 1.00 0.00 O ATOM 0 H SER A 105 9.249 -3.217 -9.569 1.00 0.00 H new ATOM 0 HA SER A 105 10.982 -1.158 -8.716 1.00 0.00 H new ATOM 0 HB2 SER A 105 9.866 -1.267 -10.940 1.00 0.00 H new ATOM 0 HB3 SER A 105 8.300 -1.055 -10.184 1.00 0.00 H new ATOM 0 HG SER A 105 8.624 1.035 -10.207 1.00 0.00 H new ATOM 1586 N ALA A 106 8.170 -1.325 -7.024 1.00 0.00 N ATOM 1587 CA ALA A 106 7.534 -0.896 -5.753 1.00 0.00 C ATOM 1588 C ALA A 106 8.492 -1.084 -4.555 1.00 0.00 C ATOM 1589 O ALA A 106 8.653 -0.180 -3.727 1.00 0.00 O ATOM 1590 CB ALA A 106 6.223 -1.666 -5.522 1.00 0.00 C ATOM 0 H ALA A 106 7.723 -2.133 -7.457 1.00 0.00 H new ATOM 0 HA ALA A 106 7.306 0.167 -5.834 1.00 0.00 H new ATOM 0 HB1 ALA A 106 5.769 -1.340 -4.586 1.00 0.00 H new ATOM 0 HB2 ALA A 106 5.536 -1.471 -6.346 1.00 0.00 H new ATOM 0 HB3 ALA A 106 6.433 -2.734 -5.470 1.00 0.00 H new ATOM 1596 N LEU A 107 9.168 -2.255 -4.525 1.00 0.00 N ATOM 1597 CA LEU A 107 10.138 -2.675 -3.456 1.00 0.00 C ATOM 1598 C LEU A 107 11.412 -1.779 -3.377 1.00 0.00 C ATOM 1599 O LEU A 107 12.339 -2.089 -2.630 1.00 0.00 O ATOM 1600 CB LEU A 107 10.558 -4.171 -3.669 1.00 0.00 C ATOM 1601 CG LEU A 107 9.547 -5.280 -3.213 1.00 0.00 C ATOM 1602 CD1 LEU A 107 8.182 -5.171 -3.916 1.00 0.00 C ATOM 1603 CD2 LEU A 107 10.159 -6.686 -3.416 1.00 0.00 C ATOM 0 H LEU A 107 9.060 -2.959 -5.255 1.00 0.00 H new ATOM 0 HA LEU A 107 9.614 -2.556 -2.507 1.00 0.00 H new ATOM 0 HB2 LEU A 107 10.759 -4.316 -4.730 1.00 0.00 H new ATOM 0 HB3 LEU A 107 11.497 -4.335 -3.141 1.00 0.00 H new ATOM 0 HG LEU A 107 9.361 -5.122 -2.151 1.00 0.00 H new ATOM 0 HD11 LEU A 107 7.525 -5.964 -3.560 1.00 0.00 H new ATOM 0 HD12 LEU A 107 7.735 -4.202 -3.694 1.00 0.00 H new ATOM 0 HD13 LEU A 107 8.319 -5.269 -4.993 1.00 0.00 H new ATOM 0 HD21 LEU A 107 9.444 -7.444 -3.095 1.00 0.00 H new ATOM 0 HD22 LEU A 107 10.393 -6.832 -4.470 1.00 0.00 H new ATOM 0 HD23 LEU A 107 11.071 -6.774 -2.826 1.00 0.00 H new ATOM 1615 N ARG A 108 11.455 -0.691 -4.148 1.00 0.00 N ATOM 1616 CA ARG A 108 12.584 0.265 -4.148 1.00 0.00 C ATOM 1617 C ARG A 108 12.281 1.459 -3.214 1.00 0.00 C ATOM 1618 O ARG A 108 13.169 2.239 -2.861 1.00 0.00 O ATOM 1619 CB ARG A 108 12.850 0.749 -5.597 1.00 0.00 C ATOM 1620 CG ARG A 108 13.107 -0.397 -6.606 1.00 0.00 C ATOM 1621 CD ARG A 108 13.450 0.119 -8.015 1.00 0.00 C ATOM 1622 NE ARG A 108 14.744 0.820 -8.039 1.00 0.00 N ATOM 1623 CZ ARG A 108 15.102 1.737 -8.909 1.00 0.00 C ATOM 1624 NH1 ARG A 108 14.284 2.174 -9.817 1.00 0.00 N ATOM 1625 NH2 ARG A 108 16.292 2.233 -8.847 1.00 0.00 N ATOM 0 H ARG A 108 10.708 -0.439 -4.796 1.00 0.00 H new ATOM 0 HA ARG A 108 13.478 -0.233 -3.773 1.00 0.00 H new ATOM 0 HB2 ARG A 108 11.995 1.334 -5.937 1.00 0.00 H new ATOM 0 HB3 ARG A 108 13.712 1.417 -5.594 1.00 0.00 H new ATOM 0 HG2 ARG A 108 13.925 -1.019 -6.242 1.00 0.00 H new ATOM 0 HG3 ARG A 108 12.223 -1.032 -6.661 1.00 0.00 H new ATOM 0 HD2 ARG A 108 13.477 -0.718 -8.712 1.00 0.00 H new ATOM 0 HD3 ARG A 108 12.665 0.793 -8.357 1.00 0.00 H new ATOM 0 HE ARG A 108 15.421 0.572 -7.318 1.00 0.00 H new ATOM 0 HH11 ARG A 108 13.335 1.805 -9.868 1.00 0.00 H new ATOM 0 HH12 ARG A 108 14.591 2.887 -10.479 1.00 0.00 H new ATOM 0 HH21 ARG A 108 16.941 1.912 -8.129 1.00 0.00 H new ATOM 0 HH22 ARG A 108 16.583 2.946 -9.516 1.00 0.00 H new ATOM 1639 N TYR A 109 10.998 1.587 -2.835 1.00 0.00 N ATOM 1640 CA TYR A 109 10.494 2.627 -1.922 1.00 0.00 C ATOM 1641 C TYR A 109 9.992 1.940 -0.623 1.00 0.00 C ATOM 1642 O TYR A 109 10.208 2.438 0.487 1.00 0.00 O ATOM 1643 CB TYR A 109 9.352 3.418 -2.613 1.00 0.00 C ATOM 1644 CG TYR A 109 9.672 3.913 -4.045 1.00 0.00 C ATOM 1645 CD1 TYR A 109 9.576 3.048 -5.144 1.00 0.00 C ATOM 1646 CD2 TYR A 109 10.056 5.235 -4.303 1.00 0.00 C ATOM 1647 CE1 TYR A 109 9.850 3.477 -6.430 1.00 0.00 C ATOM 1648 CE2 TYR A 109 10.332 5.669 -5.593 1.00 0.00 C ATOM 1649 CZ TYR A 109 10.227 4.784 -6.652 1.00 0.00 C ATOM 1650 OH TYR A 109 10.493 5.211 -7.940 1.00 0.00 O ATOM 0 H TYR A 109 10.266 0.956 -3.162 1.00 0.00 H new ATOM 0 HA TYR A 109 11.286 3.332 -1.669 1.00 0.00 H new ATOM 0 HB2 TYR A 109 8.465 2.786 -2.653 1.00 0.00 H new ATOM 0 HB3 TYR A 109 9.101 4.280 -1.994 1.00 0.00 H new ATOM 0 HD1 TYR A 109 9.281 2.022 -4.983 1.00 0.00 H new ATOM 0 HD2 TYR A 109 10.139 5.931 -3.482 1.00 0.00 H new ATOM 0 HE1 TYR A 109 9.769 2.789 -7.259 1.00 0.00 H new ATOM 0 HE2 TYR A 109 10.627 6.693 -5.769 1.00 0.00 H new ATOM 0 HH TYR A 109 10.744 6.158 -7.925 1.00 0.00 H new ATOM 1660 N VAL A 110 9.299 0.785 -0.795 1.00 0.00 N ATOM 1661 CA VAL A 110 9.036 -0.191 0.305 1.00 0.00 C ATOM 1662 C VAL A 110 10.136 -1.288 0.342 1.00 0.00 C ATOM 1663 O VAL A 110 11.210 -1.151 -0.243 1.00 0.00 O ATOM 1664 CB VAL A 110 7.616 -0.917 0.187 1.00 0.00 C ATOM 1665 CG1 VAL A 110 6.473 -0.086 0.724 1.00 0.00 C ATOM 1666 CG2 VAL A 110 7.277 -1.309 -1.244 1.00 0.00 C ATOM 0 H VAL A 110 8.907 0.501 -1.693 1.00 0.00 H new ATOM 0 HA VAL A 110 9.041 0.399 1.221 1.00 0.00 H new ATOM 0 HB VAL A 110 7.725 -1.812 0.800 1.00 0.00 H new ATOM 0 HG11 VAL A 110 5.539 -0.637 0.613 1.00 0.00 H new ATOM 0 HG12 VAL A 110 6.644 0.130 1.779 1.00 0.00 H new ATOM 0 HG13 VAL A 110 6.410 0.849 0.168 1.00 0.00 H new ATOM 0 HG21 VAL A 110 6.303 -1.798 -1.266 1.00 0.00 H new ATOM 0 HG22 VAL A 110 7.249 -0.416 -1.869 1.00 0.00 H new ATOM 0 HG23 VAL A 110 8.035 -1.994 -1.623 1.00 0.00 H new ATOM 1676 N SER A 111 9.856 -2.333 1.119 1.00 0.00 N ATOM 1677 CA SER A 111 10.495 -3.652 1.018 1.00 0.00 C ATOM 1678 C SER A 111 9.386 -4.713 1.001 1.00 0.00 C ATOM 1679 O SER A 111 8.273 -4.455 1.479 1.00 0.00 O ATOM 1680 CB SER A 111 11.441 -3.902 2.212 1.00 0.00 C ATOM 1681 OG SER A 111 12.009 -5.207 2.165 1.00 0.00 O ATOM 0 H SER A 111 9.157 -2.288 1.860 1.00 0.00 H new ATOM 0 HA SER A 111 11.092 -3.701 0.107 1.00 0.00 H new ATOM 0 HB2 SER A 111 12.237 -3.157 2.209 1.00 0.00 H new ATOM 0 HB3 SER A 111 10.892 -3.777 3.145 1.00 0.00 H new ATOM 0 HG SER A 111 12.604 -5.333 2.934 1.00 0.00 H new ATOM 1687 N LEU A 112 9.683 -5.892 0.434 1.00 0.00 N ATOM 1688 CA LEU A 112 8.792 -7.076 0.517 1.00 0.00 C ATOM 1689 C LEU A 112 8.339 -7.347 1.969 1.00 0.00 C ATOM 1690 O LEU A 112 7.189 -7.704 2.204 1.00 0.00 O ATOM 1691 CB LEU A 112 9.503 -8.325 -0.103 1.00 0.00 C ATOM 1692 CG LEU A 112 8.845 -9.750 0.124 1.00 0.00 C ATOM 1693 CD1 LEU A 112 9.099 -10.693 -1.072 1.00 0.00 C ATOM 1694 CD2 LEU A 112 9.356 -10.424 1.434 1.00 0.00 C ATOM 0 H LEU A 112 10.540 -6.059 -0.093 1.00 0.00 H new ATOM 0 HA LEU A 112 7.891 -6.868 -0.060 1.00 0.00 H new ATOM 0 HB2 LEU A 112 9.584 -8.163 -1.178 1.00 0.00 H new ATOM 0 HB3 LEU A 112 10.519 -8.360 0.291 1.00 0.00 H new ATOM 0 HG LEU A 112 7.772 -9.579 0.216 1.00 0.00 H new ATOM 0 HD11 LEU A 112 8.633 -11.659 -0.879 1.00 0.00 H new ATOM 0 HD12 LEU A 112 8.672 -10.258 -1.975 1.00 0.00 H new ATOM 0 HD13 LEU A 112 10.172 -10.828 -1.207 1.00 0.00 H new ATOM 0 HD21 LEU A 112 8.881 -11.398 1.552 1.00 0.00 H new ATOM 0 HD22 LEU A 112 10.437 -10.552 1.379 1.00 0.00 H new ATOM 0 HD23 LEU A 112 9.108 -9.794 2.288 1.00 0.00 H new ATOM 1706 N ALA A 113 9.260 -7.166 2.931 1.00 0.00 N ATOM 1707 CA ALA A 113 8.984 -7.385 4.370 1.00 0.00 C ATOM 1708 C ALA A 113 7.852 -6.467 4.904 1.00 0.00 C ATOM 1709 O ALA A 113 7.047 -6.897 5.740 1.00 0.00 O ATOM 1710 CB ALA A 113 10.275 -7.182 5.173 1.00 0.00 C ATOM 0 H ALA A 113 10.215 -6.865 2.739 1.00 0.00 H new ATOM 0 HA ALA A 113 8.633 -8.410 4.492 1.00 0.00 H new ATOM 0 HB1 ALA A 113 10.074 -7.343 6.232 1.00 0.00 H new ATOM 0 HB2 ALA A 113 11.029 -7.893 4.835 1.00 0.00 H new ATOM 0 HB3 ALA A 113 10.641 -6.166 5.023 1.00 0.00 H new ATOM 1716 N ASP A 114 7.789 -5.216 4.397 1.00 0.00 N ATOM 1717 CA ASP A 114 6.726 -4.253 4.767 1.00 0.00 C ATOM 1718 C ASP A 114 5.350 -4.704 4.214 1.00 0.00 C ATOM 1719 O ASP A 114 4.313 -4.499 4.854 1.00 0.00 O ATOM 1720 CB ASP A 114 7.086 -2.839 4.235 1.00 0.00 C ATOM 1721 CG ASP A 114 8.469 -2.338 4.688 1.00 0.00 C ATOM 1722 OD1 ASP A 114 8.856 -2.585 5.851 1.00 0.00 O ATOM 1723 OD2 ASP A 114 9.181 -1.694 3.893 1.00 0.00 O ATOM 0 H ASP A 114 8.465 -4.848 3.727 1.00 0.00 H new ATOM 0 HA ASP A 114 6.655 -4.218 5.854 1.00 0.00 H new ATOM 0 HB2 ASP A 114 7.054 -2.852 3.146 1.00 0.00 H new ATOM 0 HB3 ASP A 114 6.327 -2.132 4.568 1.00 0.00 H new ATOM 1728 N LEU A 115 5.384 -5.362 3.036 1.00 0.00 N ATOM 1729 CA LEU A 115 4.181 -5.841 2.340 1.00 0.00 C ATOM 1730 C LEU A 115 3.600 -7.071 3.078 1.00 0.00 C ATOM 1731 O LEU A 115 2.451 -7.058 3.525 1.00 0.00 O ATOM 1732 CB LEU A 115 4.534 -6.209 0.867 1.00 0.00 C ATOM 1733 CG LEU A 115 5.360 -5.155 0.068 1.00 0.00 C ATOM 1734 CD1 LEU A 115 5.627 -5.605 -1.369 1.00 0.00 C ATOM 1735 CD2 LEU A 115 4.697 -3.783 0.078 1.00 0.00 C ATOM 0 H LEU A 115 6.251 -5.574 2.543 1.00 0.00 H new ATOM 0 HA LEU A 115 3.431 -5.051 2.334 1.00 0.00 H new ATOM 0 HB2 LEU A 115 5.091 -7.146 0.873 1.00 0.00 H new ATOM 0 HB3 LEU A 115 3.604 -6.394 0.329 1.00 0.00 H new ATOM 0 HG LEU A 115 6.319 -5.070 0.579 1.00 0.00 H new ATOM 0 HD11 LEU A 115 6.205 -4.841 -1.888 1.00 0.00 H new ATOM 0 HD12 LEU A 115 6.188 -6.540 -1.359 1.00 0.00 H new ATOM 0 HD13 LEU A 115 4.679 -5.756 -1.885 1.00 0.00 H new ATOM 0 HD21 LEU A 115 5.306 -3.080 -0.490 1.00 0.00 H new ATOM 0 HD22 LEU A 115 3.708 -3.854 -0.374 1.00 0.00 H new ATOM 0 HD23 LEU A 115 4.602 -3.432 1.106 1.00 0.00 H new ATOM 1747 N GLN A 116 4.457 -8.096 3.253 1.00 0.00 N ATOM 1748 CA GLN A 116 4.104 -9.399 3.871 1.00 0.00 C ATOM 1749 C GLN A 116 3.738 -9.278 5.365 1.00 0.00 C ATOM 1750 O GLN A 116 3.043 -10.143 5.904 1.00 0.00 O ATOM 1751 CB GLN A 116 5.276 -10.406 3.702 1.00 0.00 C ATOM 1752 CG GLN A 116 5.746 -10.611 2.238 1.00 0.00 C ATOM 1753 CD GLN A 116 6.142 -12.059 1.888 1.00 0.00 C ATOM 1754 OE1 GLN A 116 6.599 -12.820 2.735 1.00 0.00 O ATOM 1755 NE2 GLN A 116 5.992 -12.437 0.631 1.00 0.00 N ATOM 0 H GLN A 116 5.434 -8.045 2.965 1.00 0.00 H new ATOM 0 HA GLN A 116 3.218 -9.761 3.350 1.00 0.00 H new ATOM 0 HB2 GLN A 116 6.122 -10.061 4.296 1.00 0.00 H new ATOM 0 HB3 GLN A 116 4.971 -11.370 4.110 1.00 0.00 H new ATOM 0 HG2 GLN A 116 4.948 -10.294 1.566 1.00 0.00 H new ATOM 0 HG3 GLN A 116 6.599 -9.959 2.049 1.00 0.00 H new ATOM 0 HE21 GLN A 116 5.610 -11.786 -0.055 1.00 0.00 H new ATOM 0 HE22 GLN A 116 6.258 -13.380 0.347 1.00 0.00 H new ATOM 1764 N ALA A 117 4.241 -8.221 6.028 1.00 0.00 N ATOM 1765 CA ALA A 117 3.880 -7.894 7.435 1.00 0.00 C ATOM 1766 C ALA A 117 2.339 -7.795 7.658 1.00 0.00 C ATOM 1767 O ALA A 117 1.835 -8.149 8.728 1.00 0.00 O ATOM 1768 CB ALA A 117 4.564 -6.589 7.862 1.00 0.00 C ATOM 0 H ALA A 117 4.906 -7.568 5.614 1.00 0.00 H new ATOM 0 HA ALA A 117 4.235 -8.717 8.056 1.00 0.00 H new ATOM 0 HB1 ALA A 117 4.295 -6.357 8.892 1.00 0.00 H new ATOM 0 HB2 ALA A 117 5.645 -6.703 7.787 1.00 0.00 H new ATOM 0 HB3 ALA A 117 4.239 -5.778 7.211 1.00 0.00 H new ATOM 1774 N HIS A 118 1.599 -7.305 6.637 1.00 0.00 N ATOM 1775 CA HIS A 118 0.115 -7.167 6.692 1.00 0.00 C ATOM 1776 C HIS A 118 -0.602 -8.082 5.667 1.00 0.00 C ATOM 1777 O HIS A 118 -1.777 -8.409 5.849 1.00 0.00 O ATOM 1778 CB HIS A 118 -0.291 -5.688 6.472 1.00 0.00 C ATOM 1779 CG HIS A 118 0.139 -4.768 7.583 1.00 0.00 C ATOM 1780 ND1 HIS A 118 -0.719 -4.320 8.563 1.00 0.00 N ATOM 1781 CD2 HIS A 118 1.346 -4.230 7.881 1.00 0.00 C ATOM 1782 CE1 HIS A 118 -0.064 -3.555 9.411 1.00 0.00 C ATOM 1783 NE2 HIS A 118 1.192 -3.482 9.023 1.00 0.00 N ATOM 0 H HIS A 118 2.005 -6.994 5.755 1.00 0.00 H new ATOM 0 HA HIS A 118 -0.204 -7.488 7.684 1.00 0.00 H new ATOM 0 HB2 HIS A 118 0.142 -5.338 5.535 1.00 0.00 H new ATOM 0 HB3 HIS A 118 -1.374 -5.631 6.364 1.00 0.00 H new ATOM 0 HD1 HIS A 118 -1.712 -4.547 8.623 1.00 0.00 H new ATOM 0 HD2 HIS A 118 2.261 -4.364 7.323 1.00 0.00 H new ATOM 0 HE1 HIS A 118 -0.486 -3.069 10.279 1.00 0.00 H new ATOM 1792 N ALA A 119 0.103 -8.485 4.595 1.00 0.00 N ATOM 1793 CA ALA A 119 -0.457 -9.355 3.531 1.00 0.00 C ATOM 1794 C ALA A 119 -0.394 -10.852 3.909 1.00 0.00 C ATOM 1795 O ALA A 119 -1.181 -11.661 3.399 1.00 0.00 O ATOM 1796 CB ALA A 119 0.316 -9.120 2.234 1.00 0.00 C ATOM 0 H ALA A 119 1.075 -8.221 4.437 1.00 0.00 H new ATOM 0 HA ALA A 119 -1.508 -9.095 3.403 1.00 0.00 H new ATOM 0 HB1 ALA A 119 -0.090 -9.756 1.448 1.00 0.00 H new ATOM 0 HB2 ALA A 119 0.223 -8.075 1.939 1.00 0.00 H new ATOM 0 HB3 ALA A 119 1.368 -9.361 2.388 1.00 0.00 H new