USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 135 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 68 HIS : no HE2:sc= -26.2! C(o=-42!,f=-31!) USER MOD Set 1.2: A 71 GLN : amide:sc= -16.1! C(o=-42!,f=-31!) USER MOD Set 2.1: A 24 TYR OH : rot -120:sc= -3.42! USER MOD Set 2.2: A 26 LYS NZ :NH3+ 155:sc= -1.38 (180deg=-3.02!) USER MOD Set 2.3: A 51 LYS NZ :NH3+ 150:sc= -6.82! (180deg=-9.34!) USER MOD Set 3.1: A 5 THR OG1 : rot -15:sc= -5.81! USER MOD Set 3.2: A 64 LYS NZ :NH3+ -152:sc= 0.0554! (180deg=0.00195) USER MOD Single : A 4 HIS : no HE2:sc= -5.74! C(o=-5.7!,f=-5.7!) USER MOD Single : A 6 THR OG1 : rot 180:sc=-0.00825 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 10:sc= 0.946 USER MOD Single : A 15 THR OG1 : rot 11:sc= 1.57 USER MOD Single : A 27 MET CE :methyl -155:sc= -0.405 (180deg=-1.76!) USER MOD Single : A 34 SER OG : rot 27:sc= 0.287 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -137:sc= -12.8! (180deg=-16.6!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 104:sc= -0.952 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.818 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -20! C(o=-20!,f=-20!) USER MOD Single : A 70 LYS NZ :NH3+ 156:sc= -0.932 (180deg=-2.34!) USER MOD ----------------------------------------------------------------- ATOM 12 N VAL A 2 3.857 11.554 -5.252 1.00 0.00 N ATOM 13 CA VAL A 2 4.377 10.290 -5.840 1.00 0.00 C ATOM 14 C VAL A 2 3.153 9.406 -5.936 1.00 0.00 C ATOM 15 O VAL A 2 2.292 9.746 -6.690 1.00 0.00 O ATOM 16 CB VAL A 2 5.514 9.613 -5.061 1.00 0.00 C ATOM 17 CG1 VAL A 2 5.485 9.975 -3.570 1.00 0.00 C ATOM 18 CG2 VAL A 2 5.675 8.098 -5.369 1.00 0.00 C ATOM 0 HA VAL A 2 4.855 10.491 -6.799 1.00 0.00 H new ATOM 0 HB VAL A 2 6.445 10.036 -5.439 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.307 9.474 -3.058 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.590 11.054 -3.455 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.538 9.654 -3.136 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.498 7.692 -4.780 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.754 7.575 -5.113 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.887 7.963 -6.430 1.00 0.00 H new ATOM 20 N CYS A 3 2.962 8.469 -5.010 1.00 0.00 N ATOM 21 CA CYS A 3 2.010 7.430 -5.235 1.00 0.00 C ATOM 22 C CYS A 3 0.664 8.036 -5.008 1.00 0.00 C ATOM 23 O CYS A 3 0.465 8.784 -4.083 1.00 0.00 O ATOM 24 CB CYS A 3 2.231 6.435 -4.173 1.00 0.00 C ATOM 25 SG CYS A 3 1.790 6.808 -2.441 1.00 0.00 S ATOM 0 H CYS A 3 3.453 8.423 -4.117 1.00 0.00 H new ATOM 0 HA CYS A 3 2.091 6.989 -6.228 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.684 5.536 -4.457 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.291 6.181 -4.187 1.00 0.00 H new ATOM 27 N HIS A 4 -0.251 7.589 -5.804 1.00 0.00 N ATOM 28 CA HIS A 4 -1.585 8.169 -5.769 1.00 0.00 C ATOM 29 C HIS A 4 -2.615 7.083 -5.459 1.00 0.00 C ATOM 30 O HIS A 4 -3.561 6.861 -6.207 1.00 0.00 O ATOM 31 CB HIS A 4 -1.887 8.896 -7.078 1.00 0.00 C ATOM 32 CG HIS A 4 -0.967 10.087 -7.373 1.00 0.00 C ATOM 33 ND1 HIS A 4 -0.033 10.068 -8.285 1.00 0.00 N ATOM 34 CD2 HIS A 4 -0.996 11.315 -6.858 1.00 0.00 C ATOM 35 CE1 HIS A 4 0.534 11.270 -8.352 1.00 0.00 C ATOM 36 NE2 HIS A 4 -0.071 12.049 -7.466 1.00 0.00 N ATOM 0 H HIS A 4 -0.120 6.838 -6.481 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.638 8.912 -4.973 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.812 8.184 -7.900 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.918 9.248 -7.054 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.221 9.261 -8.855 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.660 11.656 -6.078 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.341 11.559 -9.009 1.00 0.00 H new ATOM 39 N THR A 5 -2.280 6.264 -4.478 1.00 0.00 N ATOM 40 CA THR A 5 -3.233 5.218 -4.005 1.00 0.00 C ATOM 41 C THR A 5 -3.370 5.204 -2.531 1.00 0.00 C ATOM 42 O THR A 5 -2.942 6.288 -2.150 1.00 0.00 O ATOM 43 CB THR A 5 -2.889 3.818 -4.365 1.00 0.00 C ATOM 44 OG1 THR A 5 -3.390 3.801 -5.577 1.00 0.00 O ATOM 45 CG2 THR A 5 -4.125 2.938 -4.262 1.00 0.00 C ATOM 0 H THR A 5 -1.385 6.282 -3.990 1.00 0.00 H new ATOM 0 HA THR A 5 -4.148 5.513 -4.518 1.00 0.00 H new ATOM 0 HB THR A 5 -1.912 3.578 -3.945 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.986 4.570 -5.695 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.865 1.913 -4.527 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.505 2.963 -3.241 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.892 3.306 -4.944 1.00 0.00 H new ATOM 48 N THR A 6 -3.813 4.083 -1.867 1.00 0.00 N ATOM 49 CA THR A 6 -4.001 3.657 -0.496 1.00 0.00 C ATOM 50 C THR A 6 -2.808 4.311 0.196 1.00 0.00 C ATOM 51 O THR A 6 -2.539 5.431 -0.145 1.00 0.00 O ATOM 52 CB THR A 6 -3.981 2.121 -0.228 1.00 0.00 C ATOM 53 OG1 THR A 6 -4.568 1.236 -1.178 1.00 0.00 O ATOM 54 CG2 THR A 6 -4.286 1.681 1.201 1.00 0.00 C ATOM 0 H THR A 6 -4.102 3.304 -2.459 1.00 0.00 H new ATOM 0 HA THR A 6 -4.995 3.939 -0.150 1.00 0.00 H new ATOM 0 HB THR A 6 -2.912 1.992 -0.395 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.473 0.312 -0.867 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.243 0.594 1.264 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.551 2.113 1.880 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.283 2.021 1.482 1.00 0.00 H new ATOM 57 N ALA A 7 -2.356 3.966 1.358 1.00 0.00 N ATOM 58 CA ALA A 7 -1.405 4.798 2.148 1.00 0.00 C ATOM 59 C ALA A 7 -2.046 5.312 3.403 1.00 0.00 C ATOM 60 O ALA A 7 -2.291 6.518 3.480 1.00 0.00 O ATOM 61 CB ALA A 7 -0.605 5.994 1.481 1.00 0.00 C ATOM 0 H ALA A 7 -2.618 3.096 1.821 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.627 4.051 2.306 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.031 6.468 2.229 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.013 5.610 0.670 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.309 6.727 1.086 1.00 0.00 H new ATOM 63 N THR A 8 -2.490 4.387 4.264 1.00 0.00 N ATOM 64 CA THR A 8 -3.260 4.762 5.473 1.00 0.00 C ATOM 65 C THR A 8 -4.719 4.925 5.066 1.00 0.00 C ATOM 66 O THR A 8 -5.163 6.074 4.869 1.00 0.00 O ATOM 67 CB THR A 8 -2.759 6.108 6.059 1.00 0.00 C ATOM 68 OG1 THR A 8 -1.411 5.947 6.461 1.00 0.00 O ATOM 69 CG2 THR A 8 -3.577 6.809 7.148 1.00 0.00 C ATOM 0 H THR A 8 -2.336 3.385 4.155 1.00 0.00 H new ATOM 0 HA THR A 8 -3.137 3.988 6.230 1.00 0.00 H new ATOM 0 HB THR A 8 -2.886 6.809 5.234 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.078 6.790 6.833 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.079 7.734 7.439 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.572 7.038 6.765 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.663 6.155 8.016 1.00 0.00 H new ATOM 72 N SER A 9 -5.374 3.802 4.766 1.00 0.00 N ATOM 73 CA SER A 9 -6.825 3.735 4.452 1.00 0.00 C ATOM 74 C SER A 9 -7.130 3.772 2.922 1.00 0.00 C ATOM 75 O SER A 9 -6.331 3.245 2.170 1.00 0.00 O ATOM 76 CB SER A 9 -7.527 4.836 5.261 1.00 0.00 C ATOM 77 OG SER A 9 -7.620 4.720 6.655 1.00 0.00 O ATOM 0 H SER A 9 -4.915 2.892 4.731 1.00 0.00 H new ATOM 0 HA SER A 9 -7.225 2.766 4.751 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.016 5.775 5.045 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.541 4.929 4.873 1.00 0.00 H new ATOM 0 HG SER A 9 -8.091 5.499 7.017 1.00 0.00 H new ATOM 80 N PRO A 10 -8.269 4.314 2.420 1.00 0.00 N ATOM 81 CA PRO A 10 -8.512 4.452 0.974 1.00 0.00 C ATOM 82 C PRO A 10 -7.667 5.544 0.322 1.00 0.00 C ATOM 83 O PRO A 10 -7.554 5.585 -0.905 1.00 0.00 O ATOM 84 CB PRO A 10 -10.012 4.766 0.882 1.00 0.00 C ATOM 85 CG PRO A 10 -10.307 5.560 2.145 1.00 0.00 C ATOM 86 CD PRO A 10 -9.530 4.681 3.097 1.00 0.00 C ATOM 0 HA PRO A 10 -8.229 3.549 0.433 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.244 5.342 -0.014 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.607 3.854 0.837 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.936 6.584 2.106 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.370 5.615 2.380 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.327 5.208 4.029 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.103 3.790 3.353 1.00 0.00 H new ATOM 87 N ILE A 11 -7.200 6.499 1.133 1.00 0.00 N ATOM 88 CA ILE A 11 -6.351 7.626 0.666 1.00 0.00 C ATOM 89 C ILE A 11 -7.184 8.318 -0.380 1.00 0.00 C ATOM 90 O ILE A 11 -8.379 8.160 -0.408 1.00 0.00 O ATOM 91 CB ILE A 11 -4.960 7.150 0.199 1.00 0.00 C ATOM 92 CG1 ILE A 11 -4.275 6.917 1.506 1.00 0.00 C ATOM 93 CG2 ILE A 11 -3.962 8.140 -0.416 1.00 0.00 C ATOM 94 CD1 ILE A 11 -4.743 5.615 2.100 1.00 0.00 C ATOM 0 H ILE A 11 -7.394 6.522 2.134 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.093 8.329 1.458 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.159 6.382 -0.549 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.195 6.895 1.362 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.489 7.738 2.191 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.044 7.615 -0.680 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.396 8.585 -1.312 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.736 8.925 0.306 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.241 5.449 3.053 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.821 5.654 2.259 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.507 4.798 1.418 1.00 0.00 H new ATOM 96 N SER A 12 -6.469 9.008 -1.280 1.00 0.00 N ATOM 97 CA SER A 12 -7.048 9.721 -2.400 1.00 0.00 C ATOM 98 C SER A 12 -5.936 10.292 -3.267 1.00 0.00 C ATOM 99 O SER A 12 -6.084 11.446 -3.692 1.00 0.00 O ATOM 100 CB SER A 12 -7.902 10.869 -1.853 1.00 0.00 C ATOM 101 OG SER A 12 -9.119 10.316 -1.380 1.00 0.00 O ATOM 0 H SER A 12 -5.452 9.080 -1.238 1.00 0.00 H new ATOM 0 HA SER A 12 -7.660 9.046 -2.998 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.378 11.385 -1.048 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.095 11.607 -2.632 1.00 0.00 H new ATOM 0 HG SER A 12 -9.053 9.338 -1.373 1.00 0.00 H new ATOM 104 N ALA A 13 -4.804 9.607 -3.371 1.00 0.00 N ATOM 105 CA ALA A 13 -3.653 10.047 -4.179 1.00 0.00 C ATOM 106 C ALA A 13 -2.558 10.595 -3.291 1.00 0.00 C ATOM 107 O ALA A 13 -1.427 10.418 -3.702 1.00 0.00 O ATOM 108 CB ALA A 13 -3.887 11.078 -5.299 1.00 0.00 C ATOM 0 H ALA A 13 -4.649 8.719 -2.894 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.389 9.123 -4.694 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.942 11.295 -5.797 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.595 10.674 -6.023 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.290 11.995 -4.870 1.00 0.00 H new ATOM 110 N VAL A 14 -2.954 11.188 -2.141 1.00 0.00 N ATOM 111 CA VAL A 14 -2.089 11.753 -1.080 1.00 0.00 C ATOM 112 C VAL A 14 -0.659 11.756 -1.532 1.00 0.00 C ATOM 113 O VAL A 14 -0.252 12.809 -1.992 1.00 0.00 O ATOM 114 CB VAL A 14 -2.215 11.058 0.289 1.00 0.00 C ATOM 115 CG1 VAL A 14 -1.114 11.426 1.302 1.00 0.00 C ATOM 116 CG2 VAL A 14 -3.545 11.473 0.906 1.00 0.00 C ATOM 0 H VAL A 14 -3.944 11.291 -1.916 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.442 12.772 -0.922 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.130 9.989 0.096 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.284 10.890 2.235 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.140 11.150 0.897 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.137 12.499 1.491 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.660 10.994 1.878 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.566 12.556 1.030 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.361 11.166 0.252 1.00 0.00 H new ATOM 118 N THR A 15 -0.092 10.518 -1.430 1.00 0.00 N ATOM 119 CA THR A 15 1.229 10.141 -1.896 1.00 0.00 C ATOM 120 C THR A 15 2.079 9.930 -0.662 1.00 0.00 C ATOM 121 O THR A 15 3.294 10.193 -0.637 1.00 0.00 O ATOM 122 CB THR A 15 1.631 11.265 -2.820 1.00 0.00 C ATOM 123 OG1 THR A 15 1.212 11.254 -4.155 1.00 0.00 O ATOM 124 CG2 THR A 15 2.992 11.607 -2.684 1.00 0.00 C ATOM 0 H THR A 15 -0.586 9.738 -0.997 1.00 0.00 H new ATOM 0 HA THR A 15 1.318 9.212 -2.459 1.00 0.00 H new ATOM 0 HB THR A 15 1.002 12.067 -2.434 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.532 10.560 -4.279 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.233 12.420 -3.369 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.187 11.926 -1.660 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.610 10.740 -2.918 1.00 0.00 H new ATOM 127 N CYS A 16 1.492 9.485 0.404 1.00 0.00 N ATOM 128 CA CYS A 16 2.244 9.218 1.625 1.00 0.00 C ATOM 129 C CYS A 16 2.819 10.542 2.184 1.00 0.00 C ATOM 130 O CYS A 16 2.298 11.614 1.860 1.00 0.00 O ATOM 131 CB CYS A 16 3.298 8.227 1.134 1.00 0.00 C ATOM 132 SG CYS A 16 4.977 8.846 0.664 1.00 0.00 S ATOM 0 H CYS A 16 0.492 9.293 0.470 1.00 0.00 H new ATOM 0 HA CYS A 16 1.673 8.810 2.459 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.432 7.478 1.915 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.884 7.712 0.267 1.00 0.00 H new ATOM 174 N LEU A 22 8.098 8.996 -4.093 1.00 0.00 N ATOM 175 CA LEU A 22 8.210 7.626 -3.555 1.00 0.00 C ATOM 176 C LEU A 22 7.087 7.296 -2.564 1.00 0.00 C ATOM 177 O LEU A 22 6.557 8.099 -1.827 1.00 0.00 O ATOM 178 CB LEU A 22 9.560 7.337 -2.919 1.00 0.00 C ATOM 179 CG LEU A 22 10.745 7.455 -3.905 1.00 0.00 C ATOM 180 CD1 LEU A 22 11.033 8.654 -4.833 1.00 0.00 C ATOM 181 CD2 LEU A 22 12.020 7.240 -3.139 1.00 0.00 C ATOM 0 HA LEU A 22 8.111 6.977 -4.425 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.717 8.027 -2.090 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.547 6.332 -2.498 1.00 0.00 H new ATOM 0 HG LEU A 22 10.390 6.719 -4.626 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.934 8.456 -5.414 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.191 8.801 -5.509 1.00 0.00 H new ATOM 0 HD13 LEU A 22 11.178 9.552 -4.233 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.870 7.319 -3.817 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.107 7.996 -2.358 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.009 6.249 -2.685 1.00 0.00 H new ATOM 183 N CYS A 23 6.798 5.994 -2.537 1.00 0.00 N ATOM 184 CA CYS A 23 5.717 5.502 -1.724 1.00 0.00 C ATOM 185 C CYS A 23 5.854 4.067 -1.272 1.00 0.00 C ATOM 186 O CYS A 23 5.627 3.185 -2.084 1.00 0.00 O ATOM 187 CB CYS A 23 4.360 5.724 -2.374 1.00 0.00 C ATOM 188 SG CYS A 23 3.702 7.428 -2.275 1.00 0.00 S ATOM 0 H CYS A 23 7.298 5.280 -3.066 1.00 0.00 H new ATOM 0 HA CYS A 23 5.783 6.106 -0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.430 5.442 -3.425 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.641 5.049 -1.910 1.00 0.00 H new ATOM 190 N TYR A 24 6.258 3.863 -0.016 1.00 0.00 N ATOM 191 CA TYR A 24 6.465 2.466 0.431 1.00 0.00 C ATOM 192 C TYR A 24 5.235 1.606 0.202 1.00 0.00 C ATOM 193 O TYR A 24 4.051 1.970 0.563 1.00 0.00 O ATOM 194 CB TYR A 24 7.064 2.472 1.853 1.00 0.00 C ATOM 195 CG TYR A 24 6.148 2.106 3.027 1.00 0.00 C ATOM 196 CD1 TYR A 24 4.786 2.307 2.907 1.00 0.00 C ATOM 197 CD2 TYR A 24 6.549 1.356 4.049 1.00 0.00 C ATOM 198 CE1 TYR A 24 3.806 1.669 3.626 1.00 0.00 C ATOM 199 CE2 TYR A 24 5.565 0.824 4.898 1.00 0.00 C ATOM 200 CZ TYR A 24 4.209 0.921 4.646 1.00 0.00 C ATOM 201 OH TYR A 24 3.285 0.430 5.503 1.00 0.00 O ATOM 0 H TYR A 24 6.441 4.588 0.677 1.00 0.00 H new ATOM 0 HA TYR A 24 7.207 1.963 -0.189 1.00 0.00 H new ATOM 0 HB2 TYR A 24 7.908 1.782 1.862 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.465 3.468 2.041 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.462 3.035 2.178 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.598 1.162 4.221 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.761 1.770 3.375 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.884 0.313 5.794 1.00 0.00 H new ATOM 0 HH TYR A 24 3.468 0.762 6.407 1.00 0.00 H new ATOM 208 N ARG A 25 5.267 0.630 -0.612 1.00 0.00 N ATOM 209 CA ARG A 25 4.054 -0.199 -0.708 1.00 0.00 C ATOM 210 C ARG A 25 4.218 -1.482 0.056 1.00 0.00 C ATOM 211 O ARG A 25 5.258 -2.133 -0.052 1.00 0.00 O ATOM 212 CB ARG A 25 3.504 -0.221 -2.118 1.00 0.00 C ATOM 213 CG ARG A 25 2.388 -1.264 -2.223 1.00 0.00 C ATOM 214 CD ARG A 25 1.984 -1.461 -3.669 1.00 0.00 C ATOM 215 NE ARG A 25 2.677 -2.615 -4.218 1.00 0.00 N ATOM 216 CZ ARG A 25 2.276 -3.859 -4.020 1.00 0.00 C ATOM 217 NH1 ARG A 25 1.190 -4.113 -3.294 1.00 0.00 N ATOM 218 NH2 ARG A 25 2.979 -4.847 -4.527 1.00 0.00 N ATOM 0 H ARG A 25 6.052 0.364 -1.207 1.00 0.00 H new ATOM 0 HA ARG A 25 3.214 0.252 -0.180 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.120 0.764 -2.384 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.300 -0.454 -2.825 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.725 -2.211 -1.801 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.526 -0.943 -1.638 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.906 -1.605 -3.739 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.225 -0.570 -4.249 1.00 0.00 H new ATOM 0 HE ARG A 25 3.512 -2.457 -4.782 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.659 -3.344 -2.885 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.889 -5.076 -3.147 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.822 -4.649 -5.065 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.681 -5.812 -4.382 1.00 0.00 H new ATOM 225 N LYS A 26 3.325 -1.697 1.006 1.00 0.00 N ATOM 226 CA LYS A 26 3.370 -2.944 1.763 1.00 0.00 C ATOM 227 C LYS A 26 1.948 -3.418 2.005 1.00 0.00 C ATOM 228 O LYS A 26 1.110 -2.543 2.134 1.00 0.00 O ATOM 229 CB LYS A 26 4.080 -2.706 3.089 1.00 0.00 C ATOM 230 CG LYS A 26 4.266 -4.101 3.674 1.00 0.00 C ATOM 231 CD LYS A 26 4.965 -4.098 4.997 1.00 0.00 C ATOM 232 CE LYS A 26 5.340 -5.336 5.788 1.00 0.00 C ATOM 233 NZ LYS A 26 5.844 -4.925 7.114 1.00 0.00 N ATOM 0 H LYS A 26 2.581 -1.051 1.269 1.00 0.00 H new ATOM 0 HA LYS A 26 3.916 -3.705 1.206 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.037 -2.205 2.943 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.487 -2.074 3.750 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.290 -4.573 3.787 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.835 -4.710 2.971 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.894 -3.549 4.843 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.345 -3.495 5.661 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.474 -5.988 5.900 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.101 -5.906 5.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.706 -5.700 7.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.857 -4.701 7.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.324 -4.084 7.438 1.00 0.00 H new ATOM 238 N MET A 27 1.774 -4.712 2.269 1.00 0.00 N ATOM 239 CA MET A 27 0.500 -5.403 2.532 1.00 0.00 C ATOM 240 C MET A 27 -0.299 -5.571 1.266 1.00 0.00 C ATOM 241 O MET A 27 0.122 -5.061 0.229 1.00 0.00 O ATOM 242 CB MET A 27 -0.347 -4.652 3.535 1.00 0.00 C ATOM 243 CG MET A 27 0.450 -4.678 4.813 1.00 0.00 C ATOM 244 SD MET A 27 0.308 -6.200 5.781 1.00 0.00 S ATOM 245 CE MET A 27 -1.447 -6.107 6.054 1.00 0.00 C ATOM 0 H MET A 27 2.567 -5.352 2.309 1.00 0.00 H new ATOM 0 HA MET A 27 0.758 -6.381 2.939 1.00 0.00 H new ATOM 0 HB2 MET A 27 -0.534 -3.630 3.207 1.00 0.00 H new ATOM 0 HB3 MET A 27 -1.319 -5.128 3.666 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.500 -4.518 4.570 1.00 0.00 H new ATOM 0 HG3 MET A 27 0.135 -3.840 5.435 1.00 0.00 H new ATOM 0 HE1 MET A 27 -1.704 -6.657 6.960 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.743 -5.064 6.166 1.00 0.00 H new ATOM 0 HE3 MET A 27 -1.971 -6.543 5.204 1.00 0.00 H new ATOM 247 N TRP A 28 -1.387 -6.322 1.401 1.00 0.00 N ATOM 248 CA TRP A 28 -2.269 -6.694 0.272 1.00 0.00 C ATOM 249 C TRP A 28 -3.149 -7.881 0.608 1.00 0.00 C ATOM 250 O TRP A 28 -4.372 -7.869 0.411 1.00 0.00 O ATOM 251 CB TRP A 28 -1.443 -7.002 -0.984 1.00 0.00 C ATOM 252 CG TRP A 28 -2.253 -7.335 -2.214 1.00 0.00 C ATOM 253 CD1 TRP A 28 -2.882 -6.511 -3.046 1.00 0.00 C ATOM 254 CD2 TRP A 28 -2.429 -8.626 -2.642 1.00 0.00 C ATOM 255 NE1 TRP A 28 -3.435 -7.231 -3.996 1.00 0.00 N ATOM 256 CE2 TRP A 28 -3.208 -8.529 -3.810 1.00 0.00 C ATOM 257 CE3 TRP A 28 -2.044 -9.848 -2.163 1.00 0.00 C ATOM 258 CZ2 TRP A 28 -3.585 -9.671 -4.456 1.00 0.00 C ATOM 259 CZ3 TRP A 28 -2.378 -10.998 -2.843 1.00 0.00 C ATOM 260 CH2 TRP A 28 -3.162 -10.907 -4.013 1.00 0.00 C ATOM 0 H TRP A 28 -1.694 -6.698 2.298 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.915 -5.838 0.078 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.811 -6.142 -1.205 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.778 -7.838 -0.768 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.930 -5.436 -2.957 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.969 -6.845 -4.775 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.475 -9.911 -1.247 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.223 -9.606 -5.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.043 -11.960 -2.484 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.429 -11.800 -4.558 1.00 0.00 H new ATOM 268 N CYS A 29 -2.545 -8.802 1.306 1.00 0.00 N ATOM 269 CA CYS A 29 -3.170 -10.066 1.650 1.00 0.00 C ATOM 270 C CYS A 29 -3.164 -10.137 3.172 1.00 0.00 C ATOM 271 O CYS A 29 -2.515 -11.031 3.687 1.00 0.00 O ATOM 272 CB CYS A 29 -2.401 -11.240 1.024 1.00 0.00 C ATOM 273 SG CYS A 29 -3.336 -12.755 1.395 1.00 0.00 S ATOM 0 H CYS A 29 -1.594 -8.703 1.660 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.187 -10.132 1.264 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.301 -11.104 -0.053 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.392 -11.301 1.433 1.00 0.00 H new ATOM 275 N ASP A 30 -3.746 -9.113 3.817 1.00 0.00 N ATOM 276 CA ASP A 30 -3.894 -9.028 5.293 1.00 0.00 C ATOM 277 C ASP A 30 -2.887 -9.891 6.057 1.00 0.00 C ATOM 278 O ASP A 30 -1.769 -9.476 6.330 1.00 0.00 O ATOM 279 CB ASP A 30 -5.312 -9.449 5.688 1.00 0.00 C ATOM 280 CG ASP A 30 -6.266 -8.388 5.239 1.00 0.00 C ATOM 281 OD1 ASP A 30 -6.215 -7.401 5.963 1.00 0.00 O ATOM 282 OD2 ASP A 30 -6.942 -8.603 4.207 1.00 0.00 O ATOM 0 H ASP A 30 -4.135 -8.306 3.328 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.699 -7.991 5.566 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.565 -10.405 5.229 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.379 -9.586 6.767 1.00 0.00 H new ATOM 284 N ALA A 31 -3.273 -11.169 6.167 1.00 0.00 N ATOM 285 CA ALA A 31 -2.425 -12.264 6.639 1.00 0.00 C ATOM 286 C ALA A 31 -3.157 -13.609 6.567 1.00 0.00 C ATOM 287 O ALA A 31 -2.630 -14.643 6.957 1.00 0.00 O ATOM 288 CB ALA A 31 -2.108 -11.996 8.103 1.00 0.00 C ATOM 0 H ALA A 31 -4.214 -11.476 5.921 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.532 -12.314 6.016 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.475 -12.795 8.490 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.586 -11.043 8.194 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -3.035 -11.958 8.675 1.00 0.00 H new ATOM 290 N PHE A 32 -4.418 -13.541 6.153 1.00 0.00 N ATOM 291 CA PHE A 32 -5.268 -14.725 6.090 1.00 0.00 C ATOM 292 C PHE A 32 -5.457 -15.220 4.672 1.00 0.00 C ATOM 293 O PHE A 32 -6.060 -16.279 4.522 1.00 0.00 O ATOM 294 CB PHE A 32 -6.613 -14.430 6.752 1.00 0.00 C ATOM 295 CG PHE A 32 -6.403 -14.357 8.259 1.00 0.00 C ATOM 296 CD1 PHE A 32 -6.266 -15.533 8.985 1.00 0.00 C ATOM 297 CD2 PHE A 32 -6.342 -13.123 8.889 1.00 0.00 C ATOM 298 CE1 PHE A 32 -6.063 -15.473 10.357 1.00 0.00 C ATOM 299 CE2 PHE A 32 -6.146 -13.065 10.263 1.00 0.00 C ATOM 300 CZ PHE A 32 -6.007 -14.239 10.993 1.00 0.00 C ATOM 0 H PHE A 32 -4.874 -12.678 5.856 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.768 -15.526 6.634 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -7.020 -13.490 6.380 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -7.335 -15.209 6.507 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -6.317 -16.489 8.485 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -6.446 -12.214 8.316 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.949 -16.383 10.928 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.102 -12.109 10.763 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.855 -14.192 12.061 1.00 0.00 H new ATOM 307 N CYS A 33 -5.073 -14.387 3.687 1.00 0.00 N ATOM 308 CA CYS A 33 -5.219 -14.715 2.257 1.00 0.00 C ATOM 309 C CYS A 33 -6.544 -15.430 1.986 1.00 0.00 C ATOM 310 O CYS A 33 -6.599 -16.462 1.338 1.00 0.00 O ATOM 311 CB CYS A 33 -3.999 -15.515 1.731 1.00 0.00 C ATOM 312 SG CYS A 33 -2.437 -14.564 1.558 1.00 0.00 S ATOM 0 H CYS A 33 -4.655 -13.473 3.859 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.243 -13.779 1.699 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.820 -16.353 2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.256 -15.936 0.759 1.00 0.00 H new ATOM 314 N SER A 34 -7.568 -14.963 2.720 1.00 0.00 N ATOM 315 CA SER A 34 -8.864 -15.646 2.731 1.00 0.00 C ATOM 316 C SER A 34 -9.734 -15.091 1.615 1.00 0.00 C ATOM 317 O SER A 34 -10.953 -15.054 1.780 1.00 0.00 O ATOM 318 CB SER A 34 -9.574 -15.463 4.079 1.00 0.00 C ATOM 319 OG SER A 34 -8.926 -16.236 5.085 1.00 0.00 O ATOM 0 H SER A 34 -7.522 -14.128 3.304 1.00 0.00 H new ATOM 0 HA SER A 34 -8.695 -16.712 2.578 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.570 -14.410 4.360 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.617 -15.766 3.993 1.00 0.00 H new ATOM 0 HG SER A 34 -7.982 -16.355 4.849 1.00 0.00 H new ATOM 322 N SER A 35 -9.076 -14.677 0.526 1.00 0.00 N ATOM 323 CA SER A 35 -9.672 -14.036 -0.666 1.00 0.00 C ATOM 324 C SER A 35 -9.617 -12.522 -0.497 1.00 0.00 C ATOM 325 O SER A 35 -8.855 -12.066 0.361 1.00 0.00 O ATOM 326 CB SER A 35 -11.115 -14.477 -0.955 1.00 0.00 C ATOM 327 OG SER A 35 -11.088 -15.884 -1.157 1.00 0.00 O ATOM 0 H SER A 35 -8.065 -14.782 0.442 1.00 0.00 H new ATOM 0 HA SER A 35 -9.083 -14.357 -1.525 1.00 0.00 H new ATOM 0 HB2 SER A 35 -11.771 -14.220 -0.123 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.504 -13.968 -1.837 1.00 0.00 H new ATOM 0 HG SER A 35 -11.995 -16.205 -1.343 1.00 0.00 H new ATOM 330 N ARG A 36 -10.369 -11.807 -1.337 1.00 0.00 N ATOM 331 CA ARG A 36 -10.476 -10.331 -1.347 1.00 0.00 C ATOM 332 C ARG A 36 -9.076 -9.692 -1.496 1.00 0.00 C ATOM 333 O ARG A 36 -8.226 -10.174 -2.245 1.00 0.00 O ATOM 334 CB ARG A 36 -11.280 -9.866 -0.102 1.00 0.00 C ATOM 335 CG ARG A 36 -10.522 -10.058 1.221 1.00 0.00 C ATOM 336 CD ARG A 36 -10.874 -9.110 2.332 1.00 0.00 C ATOM 337 NE ARG A 36 -9.868 -9.220 3.401 1.00 0.00 N ATOM 338 CZ ARG A 36 -10.132 -8.835 4.641 1.00 0.00 C ATOM 339 NH1 ARG A 36 -11.330 -8.343 4.945 1.00 0.00 N ATOM 340 NH2 ARG A 36 -9.244 -8.927 5.600 1.00 0.00 N ATOM 0 H ARG A 36 -10.943 -12.247 -2.057 1.00 0.00 H new ATOM 0 HA ARG A 36 -11.037 -9.984 -2.215 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -11.535 -8.812 -0.216 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -12.219 -10.418 -0.058 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.696 -11.075 1.571 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.454 -9.969 1.020 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.911 -8.088 1.955 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -11.865 -9.342 2.723 1.00 0.00 H new ATOM 0 HE ARG A 36 -8.947 -9.601 3.182 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.046 -8.262 4.223 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.532 -8.047 5.900 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.317 -9.304 5.402 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.480 -8.621 6.544 1.00 0.00 H new ATOM 347 N GLY A 37 -8.814 -8.710 -0.630 1.00 0.00 N ATOM 348 CA GLY A 37 -7.522 -8.062 -0.438 1.00 0.00 C ATOM 349 C GLY A 37 -7.812 -6.599 -0.652 1.00 0.00 C ATOM 350 O GLY A 37 -8.013 -6.328 -1.830 1.00 0.00 O ATOM 0 H GLY A 37 -9.534 -8.330 -0.016 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.126 -8.249 0.560 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.781 -8.430 -1.148 1.00 0.00 H new ATOM 352 N LYS A 38 -8.181 -5.971 0.487 1.00 0.00 N ATOM 353 CA LYS A 38 -8.471 -4.536 0.716 1.00 0.00 C ATOM 354 C LYS A 38 -7.734 -3.832 1.865 1.00 0.00 C ATOM 355 O LYS A 38 -7.913 -2.668 2.210 1.00 0.00 O ATOM 356 CB LYS A 38 -9.960 -4.205 0.611 1.00 0.00 C ATOM 357 CG LYS A 38 -10.112 -2.707 0.377 1.00 0.00 C ATOM 358 CD LYS A 38 -11.552 -2.314 0.265 1.00 0.00 C ATOM 359 CE LYS A 38 -11.477 -0.808 0.239 1.00 0.00 C ATOM 360 NZ LYS A 38 -12.871 -0.366 0.188 1.00 0.00 N ATOM 0 H LYS A 38 -8.294 -6.504 1.349 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.987 -4.059 -0.136 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.414 -4.763 -0.207 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.478 -4.499 1.524 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.647 -2.160 1.197 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.584 -2.424 -0.534 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.013 -2.713 -0.639 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.139 -2.677 1.109 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -10.971 -0.422 1.124 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.918 -0.455 -0.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.964 0.410 -0.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.477 -1.160 -0.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.164 -0.033 1.129 1.00 0.00 H new ATOM 365 N VAL A 39 -6.817 -4.600 2.430 1.00 0.00 N ATOM 366 CA VAL A 39 -6.098 -4.136 3.618 1.00 0.00 C ATOM 367 C VAL A 39 -4.600 -4.171 3.347 1.00 0.00 C ATOM 368 O VAL A 39 -3.869 -5.107 3.704 1.00 0.00 O ATOM 369 CB VAL A 39 -6.506 -4.968 4.832 1.00 0.00 C ATOM 370 CG1 VAL A 39 -5.692 -4.578 6.075 1.00 0.00 C ATOM 371 CG2 VAL A 39 -8.003 -4.887 5.156 1.00 0.00 C ATOM 0 H VAL A 39 -6.553 -5.528 2.099 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.361 -3.103 3.845 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.289 -6.001 4.559 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.006 -5.188 6.922 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.632 -4.743 5.882 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.859 -3.526 6.304 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.220 -5.502 6.029 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.275 -3.852 5.365 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.580 -5.249 4.305 1.00 0.00 H new ATOM 373 N VAL A 40 -4.193 -3.094 2.716 1.00 0.00 N ATOM 374 CA VAL A 40 -2.774 -2.893 2.426 1.00 0.00 C ATOM 375 C VAL A 40 -2.253 -1.851 3.439 1.00 0.00 C ATOM 376 O VAL A 40 -2.901 -1.477 4.399 1.00 0.00 O ATOM 377 CB VAL A 40 -2.592 -2.561 0.928 1.00 0.00 C ATOM 378 CG1 VAL A 40 -1.154 -2.606 0.458 1.00 0.00 C ATOM 379 CG2 VAL A 40 -3.119 -3.631 -0.004 1.00 0.00 C ATOM 0 H VAL A 40 -4.808 -2.347 2.393 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.163 -3.785 2.562 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.086 -1.590 0.884 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.110 -2.362 -0.603 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.564 -1.883 1.021 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.750 -3.606 0.617 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.955 -3.326 -1.038 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.596 -4.568 0.185 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.186 -3.770 0.169 1.00 0.00 H new ATOM 381 N GLU A 41 -1.020 -1.412 3.189 1.00 0.00 N ATOM 382 CA GLU A 41 -0.279 -0.452 3.994 1.00 0.00 C ATOM 383 C GLU A 41 0.323 0.653 3.170 1.00 0.00 C ATOM 384 O GLU A 41 0.011 1.774 3.531 1.00 0.00 O ATOM 385 CB GLU A 41 0.910 -1.041 4.712 1.00 0.00 C ATOM 386 CG GLU A 41 0.438 -1.844 5.893 1.00 0.00 C ATOM 387 CD GLU A 41 -0.286 -1.105 6.979 1.00 0.00 C ATOM 388 OE1 GLU A 41 -1.517 -0.927 6.850 1.00 0.00 O ATOM 389 OE2 GLU A 41 0.454 -0.834 7.940 1.00 0.00 O ATOM 0 H GLU A 41 -0.489 -1.734 2.380 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.038 -0.100 4.692 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.481 -1.675 4.033 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.578 -0.246 5.043 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.219 -2.632 5.525 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.305 -2.333 6.337 1.00 0.00 H new ATOM 391 N LEU A 42 1.019 0.287 2.081 1.00 0.00 N ATOM 392 CA LEU A 42 1.457 1.230 1.041 1.00 0.00 C ATOM 393 C LEU A 42 1.092 2.695 1.279 1.00 0.00 C ATOM 394 O LEU A 42 0.156 3.229 0.793 1.00 0.00 O ATOM 395 CB LEU A 42 0.895 0.754 -0.284 1.00 0.00 C ATOM 396 CG LEU A 42 -0.577 0.518 -0.557 1.00 0.00 C ATOM 397 CD1 LEU A 42 -1.423 0.475 0.668 1.00 0.00 C ATOM 398 CD2 LEU A 42 -1.140 1.784 -1.016 1.00 0.00 C ATOM 0 H LEU A 42 1.295 -0.678 1.897 1.00 0.00 H new ATOM 0 HA LEU A 42 2.547 1.226 1.054 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.228 1.475 -1.030 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.398 -0.188 -0.504 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.593 -0.378 -1.177 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.462 0.303 0.387 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.084 -0.333 1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.343 1.424 1.199 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.202 1.656 -1.224 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -1.011 2.541 -0.243 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.628 2.102 -1.924 1.00 0.00 H new ATOM 400 N GLY A 43 1.828 3.245 2.216 1.00 0.00 N ATOM 401 CA GLY A 43 1.527 4.408 3.051 1.00 0.00 C ATOM 402 C GLY A 43 2.520 5.515 2.823 1.00 0.00 C ATOM 403 O GLY A 43 2.346 6.633 3.291 1.00 0.00 O ATOM 0 H GLY A 43 2.744 2.859 2.443 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.522 4.767 2.830 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.538 4.117 4.101 1.00 0.00 H new ATOM 405 N CYS A 44 3.665 4.960 2.476 1.00 0.00 N ATOM 406 CA CYS A 44 5.028 5.412 2.717 1.00 0.00 C ATOM 407 C CYS A 44 5.143 5.840 4.154 1.00 0.00 C ATOM 408 O CYS A 44 4.195 5.918 4.928 1.00 0.00 O ATOM 409 CB CYS A 44 5.557 6.594 1.971 1.00 0.00 C ATOM 410 SG CYS A 44 4.629 6.897 0.498 1.00 0.00 S ATOM 0 H CYS A 44 3.665 4.081 1.959 1.00 0.00 H new ATOM 0 HA CYS A 44 5.601 4.545 2.387 1.00 0.00 H new ATOM 0 HB2 CYS A 44 5.523 7.475 2.612 1.00 0.00 H new ATOM 0 HB3 CYS A 44 6.603 6.426 1.715 1.00 0.00 H new ATOM 412 N ALA A 45 6.375 6.156 4.461 1.00 0.00 N ATOM 413 CA ALA A 45 6.699 6.536 5.826 1.00 0.00 C ATOM 414 C ALA A 45 8.101 7.121 5.863 1.00 0.00 C ATOM 415 O ALA A 45 8.828 6.787 6.791 1.00 0.00 O ATOM 416 CB ALA A 45 6.564 5.274 6.701 1.00 0.00 C ATOM 0 H ALA A 45 7.158 6.161 3.808 1.00 0.00 H new ATOM 0 HA ALA A 45 6.024 7.302 6.209 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.800 5.522 7.736 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.543 4.898 6.642 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.253 4.509 6.345 1.00 0.00 H new ATOM 418 N ALA A 46 8.450 7.948 4.861 1.00 0.00 N ATOM 419 CA ALA A 46 9.766 8.612 4.676 1.00 0.00 C ATOM 420 C ALA A 46 10.304 8.367 3.259 1.00 0.00 C ATOM 421 O ALA A 46 9.907 9.057 2.324 1.00 0.00 O ATOM 422 CB ALA A 46 10.877 8.306 5.712 1.00 0.00 C ATOM 0 H ALA A 46 7.794 8.187 4.118 1.00 0.00 H new ATOM 0 HA ALA A 46 9.529 9.662 4.846 1.00 0.00 H new ATOM 0 HB1 ALA A 46 11.780 8.859 5.451 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.542 8.606 6.705 1.00 0.00 H new ATOM 0 HB3 ALA A 46 11.092 7.237 5.710 1.00 0.00 H new ATOM 424 N THR A 47 11.163 7.366 3.114 1.00 0.00 N ATOM 425 CA THR A 47 11.800 7.025 1.829 1.00 0.00 C ATOM 426 C THR A 47 11.715 5.517 1.596 1.00 0.00 C ATOM 427 O THR A 47 12.740 4.883 1.397 1.00 0.00 O ATOM 428 CB THR A 47 13.259 7.543 1.805 1.00 0.00 C ATOM 429 OG1 THR A 47 13.216 8.965 1.869 1.00 0.00 O ATOM 430 CG2 THR A 47 14.097 7.172 0.572 1.00 0.00 C ATOM 0 H THR A 47 11.445 6.759 3.883 1.00 0.00 H new ATOM 0 HA THR A 47 11.272 7.514 1.011 1.00 0.00 H new ATOM 0 HB THR A 47 13.746 7.061 2.652 1.00 0.00 H new ATOM 0 HG1 THR A 47 14.129 9.321 1.857 1.00 0.00 H new ATOM 0 HG21 THR A 47 15.098 7.592 0.673 1.00 0.00 H new ATOM 0 HG22 THR A 47 14.165 6.087 0.491 1.00 0.00 H new ATOM 0 HG23 THR A 47 13.624 7.574 -0.324 1.00 0.00 H new ATOM 433 N CYS A 48 10.547 4.915 1.811 1.00 0.00 N ATOM 434 CA CYS A 48 10.370 3.456 1.566 1.00 0.00 C ATOM 435 C CYS A 48 11.582 2.693 2.158 1.00 0.00 C ATOM 436 O CYS A 48 12.536 2.386 1.445 1.00 0.00 O ATOM 437 CB CYS A 48 10.250 3.087 0.081 1.00 0.00 C ATOM 438 SG CYS A 48 9.572 1.375 -0.161 1.00 0.00 S ATOM 0 H CYS A 48 9.711 5.392 2.149 1.00 0.00 H new ATOM 0 HA CYS A 48 9.432 3.175 2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.603 3.807 -0.420 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.230 3.158 -0.390 1.00 0.00 H new ATOM 440 N PRO A 49 11.579 2.510 3.473 1.00 0.00 N ATOM 441 CA PRO A 49 12.707 1.846 4.154 1.00 0.00 C ATOM 442 C PRO A 49 12.834 0.375 3.746 1.00 0.00 C ATOM 443 O PRO A 49 13.575 -0.368 4.391 1.00 0.00 O ATOM 444 CB PRO A 49 12.396 2.033 5.638 1.00 0.00 C ATOM 445 CG PRO A 49 10.867 2.070 5.701 1.00 0.00 C ATOM 446 CD PRO A 49 10.452 2.749 4.399 1.00 0.00 C ATOM 0 HA PRO A 49 13.675 2.270 3.888 1.00 0.00 H new ATOM 0 HB2 PRO A 49 12.799 1.215 6.235 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.833 2.954 6.023 1.00 0.00 H new ATOM 0 HG2 PRO A 49 10.448 1.067 5.778 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.518 2.628 6.570 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.525 2.327 4.011 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.280 3.815 4.546 1.00 0.00 H new ATOM 447 N SER A 50 11.984 -0.062 2.806 1.00 0.00 N ATOM 448 CA SER A 50 11.912 -1.427 2.261 1.00 0.00 C ATOM 449 C SER A 50 11.112 -2.314 3.195 1.00 0.00 C ATOM 450 O SER A 50 10.147 -2.920 2.740 1.00 0.00 O ATOM 451 CB SER A 50 13.267 -2.111 2.047 1.00 0.00 C ATOM 452 OG SER A 50 14.011 -1.375 1.082 1.00 0.00 O ATOM 0 H SER A 50 11.293 0.558 2.383 1.00 0.00 H new ATOM 0 HA SER A 50 11.444 -1.307 1.284 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.816 -2.161 2.987 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.122 -3.137 1.708 1.00 0.00 H new ATOM 0 HG SER A 50 14.880 -1.806 0.941 1.00 0.00 H new ATOM 455 N LYS A 51 11.392 -2.179 4.497 1.00 0.00 N ATOM 456 CA LYS A 51 10.762 -2.953 5.576 1.00 0.00 C ATOM 457 C LYS A 51 11.214 -4.414 5.476 1.00 0.00 C ATOM 458 O LYS A 51 12.409 -4.696 5.409 1.00 0.00 O ATOM 459 CB LYS A 51 9.240 -2.837 5.494 1.00 0.00 C ATOM 460 CG LYS A 51 8.788 -1.397 5.477 1.00 0.00 C ATOM 461 CD LYS A 51 7.310 -1.532 5.239 1.00 0.00 C ATOM 462 CE LYS A 51 6.564 -1.790 6.552 1.00 0.00 C ATOM 463 NZ LYS A 51 5.115 -1.661 6.303 1.00 0.00 N ATOM 0 H LYS A 51 12.082 -1.510 4.839 1.00 0.00 H new ATOM 0 HA LYS A 51 11.070 -2.555 6.543 1.00 0.00 H new ATOM 0 HB2 LYS A 51 8.885 -3.340 4.595 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.790 -3.349 6.344 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.005 -0.891 6.418 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.277 -0.826 4.688 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.929 -0.624 4.772 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.123 -2.350 4.544 1.00 0.00 H new ATOM 0 HE2 LYS A 51 6.796 -2.786 6.930 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.882 -1.078 7.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.594 -2.284 6.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.822 -0.675 6.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.906 -1.933 5.321 1.00 0.00 H new ATOM 468 N LYS A 52 10.253 -5.314 5.587 1.00 0.00 N ATOM 469 CA LYS A 52 10.479 -6.747 5.563 1.00 0.00 C ATOM 470 C LYS A 52 9.716 -7.406 4.404 1.00 0.00 C ATOM 471 O LYS A 52 8.952 -6.730 3.726 1.00 0.00 O ATOM 472 CB LYS A 52 10.021 -7.232 6.931 1.00 0.00 C ATOM 473 CG LYS A 52 11.096 -6.896 7.955 1.00 0.00 C ATOM 474 CD LYS A 52 10.741 -7.594 9.254 1.00 0.00 C ATOM 475 CE LYS A 52 11.665 -7.083 10.348 1.00 0.00 C ATOM 476 NZ LYS A 52 11.365 -7.788 11.595 1.00 0.00 N ATOM 0 H LYS A 52 9.271 -5.062 5.699 1.00 0.00 H new ATOM 0 HA LYS A 52 11.522 -7.010 5.387 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.078 -6.757 7.204 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.842 -8.307 6.910 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.074 -7.223 7.602 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.155 -5.818 8.106 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.701 -7.399 9.516 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.846 -8.673 9.144 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.706 -7.243 10.066 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.532 -6.009 10.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 11.994 -7.443 12.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.375 -7.614 11.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.513 -8.809 11.461 1.00 0.00 H new ATOM 481 N PRO A 53 9.953 -8.706 4.203 1.00 0.00 N ATOM 482 CA PRO A 53 9.266 -9.485 3.168 1.00 0.00 C ATOM 483 C PRO A 53 7.801 -9.651 3.564 1.00 0.00 C ATOM 484 O PRO A 53 6.965 -8.894 3.079 1.00 0.00 O ATOM 485 CB PRO A 53 10.069 -10.787 3.085 1.00 0.00 C ATOM 486 CG PRO A 53 10.614 -10.992 4.500 1.00 0.00 C ATOM 487 CD PRO A 53 10.915 -9.566 4.932 1.00 0.00 C ATOM 0 HA PRO A 53 9.230 -9.022 2.182 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.440 -11.622 2.777 1.00 0.00 H new ATOM 0 HB3 PRO A 53 10.876 -10.710 2.356 1.00 0.00 H new ATOM 0 HG2 PRO A 53 9.884 -11.471 5.153 1.00 0.00 H new ATOM 0 HG3 PRO A 53 11.507 -11.618 4.507 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.800 -9.453 6.010 1.00 0.00 H new ATOM 0 HD3 PRO A 53 11.942 -9.294 4.690 1.00 0.00 H new ATOM 488 N TYR A 54 7.557 -10.512 4.569 1.00 0.00 N ATOM 489 CA TYR A 54 6.227 -10.908 5.061 1.00 0.00 C ATOM 490 C TYR A 54 5.231 -10.965 3.895 1.00 0.00 C ATOM 491 O TYR A 54 5.673 -11.084 2.756 1.00 0.00 O ATOM 492 CB TYR A 54 5.833 -9.922 6.174 1.00 0.00 C ATOM 493 CG TYR A 54 4.454 -10.220 6.770 1.00 0.00 C ATOM 494 CD1 TYR A 54 4.265 -11.375 7.507 1.00 0.00 C ATOM 495 CD2 TYR A 54 3.367 -9.421 6.410 1.00 0.00 C ATOM 496 CE1 TYR A 54 2.988 -11.741 7.903 1.00 0.00 C ATOM 497 CE2 TYR A 54 2.088 -9.795 6.797 1.00 0.00 C ATOM 498 CZ TYR A 54 1.913 -10.951 7.533 1.00 0.00 C ATOM 499 OH TYR A 54 0.689 -11.258 7.989 1.00 0.00 O ATOM 0 H TYR A 54 8.312 -10.969 5.080 1.00 0.00 H new ATOM 0 HA TYR A 54 6.229 -11.911 5.487 1.00 0.00 H new ATOM 0 HB2 TYR A 54 6.581 -9.957 6.966 1.00 0.00 H new ATOM 0 HB3 TYR A 54 5.839 -8.908 5.774 1.00 0.00 H new ATOM 0 HD1 TYR A 54 5.111 -11.991 7.774 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.520 -8.520 5.835 1.00 0.00 H new ATOM 0 HE1 TYR A 54 2.833 -12.632 8.493 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.237 -9.188 6.525 1.00 0.00 H new ATOM 0 HH TYR A 54 0.442 -10.638 8.707 1.00 0.00 H new ATOM 506 N GLU A 55 3.940 -10.894 4.178 1.00 0.00 N ATOM 507 CA GLU A 55 2.843 -10.813 3.216 1.00 0.00 C ATOM 508 C GLU A 55 3.302 -10.233 1.859 1.00 0.00 C ATOM 509 O GLU A 55 3.893 -10.928 1.042 1.00 0.00 O ATOM 510 CB GLU A 55 1.725 -9.955 3.822 1.00 0.00 C ATOM 511 CG GLU A 55 0.366 -10.441 3.383 1.00 0.00 C ATOM 512 CD GLU A 55 0.326 -10.336 1.873 1.00 0.00 C ATOM 513 OE1 GLU A 55 0.015 -9.206 1.453 1.00 0.00 O ATOM 514 OE2 GLU A 55 0.676 -11.327 1.194 1.00 0.00 O ATOM 0 H GLU A 55 3.606 -10.891 5.142 1.00 0.00 H new ATOM 0 HA GLU A 55 2.478 -11.820 3.015 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.790 -9.983 4.910 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.857 -8.916 3.521 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.203 -11.470 3.703 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.423 -9.838 3.833 1.00 0.00 H new ATOM 516 N GLU A 56 2.951 -8.990 1.602 1.00 0.00 N ATOM 517 CA GLU A 56 3.309 -8.324 0.351 1.00 0.00 C ATOM 518 C GLU A 56 4.017 -7.041 0.709 1.00 0.00 C ATOM 519 O GLU A 56 3.704 -6.442 1.736 1.00 0.00 O ATOM 520 CB GLU A 56 2.062 -8.026 -0.476 1.00 0.00 C ATOM 521 CG GLU A 56 1.470 -9.314 -1.055 1.00 0.00 C ATOM 522 CD GLU A 56 2.383 -9.947 -2.093 1.00 0.00 C ATOM 523 OE1 GLU A 56 3.279 -10.723 -1.702 1.00 0.00 O ATOM 524 OE2 GLU A 56 2.171 -9.576 -3.263 1.00 0.00 O ATOM 0 H GLU A 56 2.413 -8.409 2.245 1.00 0.00 H new ATOM 0 HA GLU A 56 3.954 -8.966 -0.249 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.319 -7.527 0.146 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.313 -7.340 -1.285 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.291 -10.025 -0.248 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.503 -9.096 -1.508 1.00 0.00 H new ATOM 526 N VAL A 57 4.895 -6.640 -0.186 1.00 0.00 N ATOM 527 CA VAL A 57 5.743 -5.437 -0.034 1.00 0.00 C ATOM 528 C VAL A 57 6.197 -5.056 -1.437 1.00 0.00 C ATOM 529 O VAL A 57 5.877 -5.723 -2.428 1.00 0.00 O ATOM 530 CB VAL A 57 6.967 -5.732 0.878 1.00 0.00 C ATOM 531 CG1 VAL A 57 8.003 -4.614 1.040 1.00 0.00 C ATOM 532 CG2 VAL A 57 6.547 -5.961 2.312 1.00 0.00 C ATOM 0 H VAL A 57 5.056 -7.138 -1.062 1.00 0.00 H new ATOM 0 HA VAL A 57 5.190 -4.625 0.438 1.00 0.00 H new ATOM 0 HB VAL A 57 7.400 -6.586 0.358 1.00 0.00 H new ATOM 0 HG11 VAL A 57 8.802 -4.951 1.700 1.00 0.00 H new ATOM 0 HG12 VAL A 57 8.420 -4.360 0.065 1.00 0.00 H new ATOM 0 HG13 VAL A 57 7.525 -3.734 1.470 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.428 -6.164 2.921 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.042 -5.072 2.690 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.868 -6.812 2.361 1.00 0.00 H new ATOM 534 N THR A 58 6.886 -3.924 -1.508 1.00 0.00 N ATOM 535 CA THR A 58 7.534 -3.390 -2.704 1.00 0.00 C ATOM 536 C THR A 58 8.175 -2.037 -2.341 1.00 0.00 C ATOM 537 O THR A 58 8.268 -1.714 -1.155 1.00 0.00 O ATOM 538 CB THR A 58 6.470 -3.279 -3.811 1.00 0.00 C ATOM 539 OG1 THR A 58 6.944 -2.735 -5.032 1.00 0.00 O ATOM 540 CG2 THR A 58 5.414 -2.338 -3.332 1.00 0.00 C ATOM 0 H THR A 58 7.016 -3.322 -0.695 1.00 0.00 H new ATOM 0 HA THR A 58 8.329 -4.037 -3.075 1.00 0.00 H new ATOM 0 HB THR A 58 6.127 -4.295 -4.004 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.211 -2.700 -5.681 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.643 -2.237 -4.096 1.00 0.00 H new ATOM 0 HG22 THR A 58 4.969 -2.726 -2.416 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.858 -1.363 -3.134 1.00 0.00 H new ATOM 543 N CYS A 59 8.287 -1.179 -3.342 1.00 0.00 N ATOM 544 CA CYS A 59 8.908 0.148 -3.290 1.00 0.00 C ATOM 545 C CYS A 59 8.916 0.735 -4.704 1.00 0.00 C ATOM 546 O CYS A 59 9.582 0.239 -5.609 1.00 0.00 O ATOM 547 CB CYS A 59 10.359 0.064 -2.796 1.00 0.00 C ATOM 548 SG CYS A 59 10.645 -0.136 -0.993 1.00 0.00 S ATOM 0 H CYS A 59 7.927 -1.397 -4.271 1.00 0.00 H new ATOM 0 HA CYS A 59 8.338 0.771 -2.601 1.00 0.00 H new ATOM 0 HB2 CYS A 59 10.837 -0.773 -3.305 1.00 0.00 H new ATOM 0 HB3 CYS A 59 10.874 0.969 -3.118 1.00 0.00 H new ATOM 550 N CYS A 60 8.076 1.735 -4.877 1.00 0.00 N ATOM 551 CA CYS A 60 8.018 2.452 -6.158 1.00 0.00 C ATOM 552 C CYS A 60 8.423 3.896 -5.930 1.00 0.00 C ATOM 553 O CYS A 60 8.945 4.183 -4.847 1.00 0.00 O ATOM 554 CB CYS A 60 6.625 2.331 -6.679 1.00 0.00 C ATOM 555 SG CYS A 60 6.506 0.583 -7.324 1.00 0.00 S ATOM 0 H CYS A 60 7.429 2.074 -4.166 1.00 0.00 H new ATOM 0 HA CYS A 60 8.704 2.033 -6.894 1.00 0.00 H new ATOM 0 HB2 CYS A 60 5.892 2.513 -5.893 1.00 0.00 H new ATOM 0 HB3 CYS A 60 6.434 3.058 -7.469 1.00 0.00 H new ATOM 557 N SER A 61 7.992 4.744 -6.866 1.00 0.00 N ATOM 558 CA SER A 61 8.378 6.167 -6.925 1.00 0.00 C ATOM 559 C SER A 61 8.402 6.798 -8.312 1.00 0.00 C ATOM 560 O SER A 61 9.284 7.557 -8.710 1.00 0.00 O ATOM 561 CB SER A 61 9.796 6.294 -6.465 1.00 0.00 C ATOM 562 OG SER A 61 10.854 5.657 -7.146 1.00 0.00 O ATOM 0 H SER A 61 7.358 4.465 -7.615 1.00 0.00 H new ATOM 0 HA SER A 61 7.623 6.668 -6.319 1.00 0.00 H new ATOM 0 HB2 SER A 61 10.028 7.359 -6.446 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.827 5.942 -5.434 1.00 0.00 H new ATOM 0 HG SER A 61 11.701 5.859 -6.697 1.00 0.00 H new ATOM 565 N THR A 62 7.380 6.458 -9.059 1.00 0.00 N ATOM 566 CA THR A 62 7.305 6.937 -10.450 1.00 0.00 C ATOM 567 C THR A 62 5.932 7.539 -10.683 1.00 0.00 C ATOM 568 O THR A 62 5.385 7.291 -11.748 1.00 0.00 O ATOM 569 CB THR A 62 7.641 5.796 -11.445 1.00 0.00 C ATOM 570 OG1 THR A 62 9.001 5.438 -11.238 1.00 0.00 O ATOM 571 CG2 THR A 62 7.524 6.089 -12.951 1.00 0.00 C ATOM 0 H THR A 62 6.603 5.871 -8.756 1.00 0.00 H new ATOM 0 HA THR A 62 8.050 7.713 -10.624 1.00 0.00 H new ATOM 0 HB THR A 62 6.891 5.035 -11.229 1.00 0.00 H new ATOM 0 HG1 THR A 62 9.246 4.715 -11.853 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.791 5.196 -13.517 1.00 0.00 H new ATOM 0 HG22 THR A 62 6.499 6.376 -13.187 1.00 0.00 H new ATOM 0 HG23 THR A 62 8.199 6.902 -13.217 1.00 0.00 H new ATOM 574 N ASP A 63 5.346 8.184 -9.667 1.00 0.00 N ATOM 575 CA ASP A 63 3.981 8.760 -9.711 1.00 0.00 C ATOM 576 C ASP A 63 3.037 7.908 -8.872 1.00 0.00 C ATOM 577 O ASP A 63 1.939 8.360 -8.611 1.00 0.00 O ATOM 578 CB ASP A 63 3.359 8.804 -11.115 1.00 0.00 C ATOM 579 CG ASP A 63 2.164 9.672 -11.340 1.00 0.00 C ATOM 580 OD1 ASP A 63 1.067 9.155 -11.049 1.00 0.00 O ATOM 581 OD2 ASP A 63 2.420 10.779 -11.849 1.00 0.00 O ATOM 0 H ASP A 63 5.810 8.327 -8.770 1.00 0.00 H new ATOM 0 HA ASP A 63 4.096 9.779 -9.341 1.00 0.00 H new ATOM 0 HB2 ASP A 63 4.135 9.122 -11.811 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.084 7.785 -11.388 1.00 0.00 H new ATOM 583 N LYS A 64 3.308 6.626 -8.730 1.00 0.00 N ATOM 584 CA LYS A 64 2.437 5.711 -7.972 1.00 0.00 C ATOM 585 C LYS A 64 2.919 4.303 -8.199 1.00 0.00 C ATOM 586 O LYS A 64 3.801 4.114 -9.045 1.00 0.00 O ATOM 587 CB LYS A 64 1.022 5.758 -8.523 1.00 0.00 C ATOM 588 CG LYS A 64 0.010 5.168 -7.582 1.00 0.00 C ATOM 589 CD LYS A 64 -1.257 5.430 -8.350 1.00 0.00 C ATOM 590 CE LYS A 64 -2.125 4.331 -7.811 1.00 0.00 C ATOM 591 NZ LYS A 64 -3.568 4.343 -7.948 1.00 0.00 N ATOM 0 H LYS A 64 4.132 6.177 -9.130 1.00 0.00 H new ATOM 0 HA LYS A 64 2.457 6.001 -6.921 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.754 6.793 -8.735 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.988 5.219 -9.470 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.177 4.105 -7.406 1.00 0.00 H new ATOM 0 HG3 LYS A 64 0.014 5.657 -6.608 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -1.667 6.420 -8.151 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.113 5.356 -9.428 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.776 3.405 -8.267 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -1.913 4.260 -6.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -3.996 3.815 -7.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -3.910 5.325 -7.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -3.835 3.897 -8.849 1.00 0.00 H new ATOM 596 N CYS A 65 2.423 3.421 -7.331 1.00 0.00 N ATOM 597 CA CYS A 65 2.616 1.971 -7.402 1.00 0.00 C ATOM 598 C CYS A 65 2.282 1.320 -6.069 1.00 0.00 C ATOM 599 O CYS A 65 3.076 0.648 -5.411 1.00 0.00 O ATOM 600 CB CYS A 65 4.063 1.737 -7.688 1.00 0.00 C ATOM 601 SG CYS A 65 4.657 0.053 -7.879 1.00 0.00 S ATOM 0 H CYS A 65 1.857 3.705 -6.532 1.00 0.00 H new ATOM 0 HA CYS A 65 1.969 1.547 -8.170 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.308 2.277 -8.602 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.635 2.197 -6.883 1.00 0.00 H new ATOM 603 N ASN A 66 1.124 1.748 -5.628 1.00 0.00 N ATOM 604 CA ASN A 66 0.522 1.160 -4.454 1.00 0.00 C ATOM 605 C ASN A 66 -0.999 1.146 -4.541 1.00 0.00 C ATOM 606 O ASN A 66 -1.673 1.428 -3.574 1.00 0.00 O ATOM 607 CB ASN A 66 1.119 1.882 -3.273 1.00 0.00 C ATOM 608 CG ASN A 66 0.748 3.328 -3.202 1.00 0.00 C ATOM 609 OD1 ASN A 66 1.586 4.037 -3.621 1.00 0.00 O ATOM 610 ND2 ASN A 66 -0.447 3.741 -2.865 1.00 0.00 N ATOM 0 H ASN A 66 0.582 2.496 -6.060 1.00 0.00 H new ATOM 0 HA ASN A 66 0.747 0.099 -4.349 1.00 0.00 H new ATOM 0 HB2 ASN A 66 0.797 1.388 -2.356 1.00 0.00 H new ATOM 0 HB3 ASN A 66 2.205 1.796 -3.317 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -0.692 4.727 -2.961 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -1.134 3.077 -2.507 1.00 0.00 H new ATOM 614 N PRO A 67 -1.556 0.746 -5.670 1.00 0.00 N ATOM 615 CA PRO A 67 -2.989 0.765 -5.872 1.00 0.00 C ATOM 616 C PRO A 67 -3.711 -0.196 -4.945 1.00 0.00 C ATOM 617 O PRO A 67 -3.320 -0.366 -3.781 1.00 0.00 O ATOM 618 CB PRO A 67 -3.222 0.709 -7.371 1.00 0.00 C ATOM 619 CG PRO A 67 -2.079 -0.203 -7.786 1.00 0.00 C ATOM 620 CD PRO A 67 -0.927 0.131 -6.846 1.00 0.00 C ATOM 0 HA PRO A 67 -3.476 1.686 -5.552 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.198 0.295 -7.625 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.161 1.692 -7.839 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.363 -1.252 -7.700 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.799 -0.032 -8.826 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.370 -0.765 -6.571 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.220 0.814 -7.317 1.00 0.00 H new ATOM 621 N HIS A 68 -4.856 -0.622 -5.424 1.00 0.00 N ATOM 622 CA HIS A 68 -5.654 -1.625 -4.734 1.00 0.00 C ATOM 623 C HIS A 68 -6.976 -1.818 -5.481 1.00 0.00 C ATOM 624 O HIS A 68 -7.712 -0.849 -5.641 1.00 0.00 O ATOM 625 CB HIS A 68 -5.898 -1.129 -3.322 1.00 0.00 C ATOM 626 CG HIS A 68 -6.595 -2.168 -2.536 1.00 0.00 C ATOM 627 ND1 HIS A 68 -6.067 -3.316 -2.202 1.00 0.00 N ATOM 628 CD2 HIS A 68 -7.881 -2.118 -2.253 1.00 0.00 C ATOM 629 CE1 HIS A 68 -7.080 -3.933 -1.746 1.00 0.00 C ATOM 630 NE2 HIS A 68 -8.213 -3.266 -1.777 1.00 0.00 N ATOM 0 H HIS A 68 -5.265 -0.289 -6.297 1.00 0.00 H new ATOM 0 HA HIS A 68 -5.140 -2.586 -4.701 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.950 -0.877 -2.847 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.495 -0.217 -3.346 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -5.101 -3.632 -2.285 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.535 -1.270 -2.394 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -7.015 -4.939 -1.358 1.00 0.00 H new ATOM 633 N PRO A 69 -7.194 -3.046 -5.946 1.00 0.00 N ATOM 634 CA PRO A 69 -8.426 -3.407 -6.674 1.00 0.00 C ATOM 635 C PRO A 69 -9.587 -3.475 -5.685 1.00 0.00 C ATOM 636 O PRO A 69 -9.415 -3.048 -4.555 1.00 0.00 O ATOM 637 CB PRO A 69 -8.082 -4.759 -7.295 1.00 0.00 C ATOM 638 CG PRO A 69 -7.101 -5.398 -6.311 1.00 0.00 C ATOM 639 CD PRO A 69 -6.305 -4.215 -5.769 1.00 0.00 C ATOM 0 HA PRO A 69 -8.737 -2.694 -7.438 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -8.972 -5.374 -7.423 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.633 -4.639 -8.281 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.622 -5.928 -5.514 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.454 -6.123 -6.805 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -6.047 -4.360 -4.720 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.369 -4.086 -6.313 1.00 0.00 H new ATOM 640 N LYS A 70 -10.714 -4.055 -6.114 1.00 0.00 N ATOM 641 CA LYS A 70 -11.912 -4.266 -5.285 1.00 0.00 C ATOM 642 C LYS A 70 -12.355 -2.930 -4.687 1.00 0.00 C ATOM 643 O LYS A 70 -13.084 -2.177 -5.331 1.00 0.00 O ATOM 644 CB LYS A 70 -11.646 -5.331 -4.210 1.00 0.00 C ATOM 645 CG LYS A 70 -12.940 -5.659 -3.472 1.00 0.00 C ATOM 646 CD LYS A 70 -12.639 -6.534 -2.267 1.00 0.00 C ATOM 647 CE LYS A 70 -13.947 -6.891 -1.574 1.00 0.00 C ATOM 648 NZ LYS A 70 -13.659 -7.644 -0.351 1.00 0.00 N ATOM 0 H LYS A 70 -10.823 -4.399 -7.068 1.00 0.00 H new ATOM 0 HA LYS A 70 -12.727 -4.645 -5.902 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -11.242 -6.232 -4.671 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -10.897 -4.970 -3.505 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -13.430 -4.739 -3.152 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -13.631 -6.171 -4.141 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -12.119 -7.440 -2.580 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -11.978 -6.010 -1.577 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -14.503 -5.985 -1.334 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -14.574 -7.483 -2.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -14.452 -7.542 0.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -13.530 -8.649 -0.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -12.790 -7.276 0.087 1.00 0.00 H new ATOM 653 N GLN A 71 -11.802 -2.605 -3.516 1.00 0.00 N ATOM 654 CA GLN A 71 -12.040 -1.321 -2.877 1.00 0.00 C ATOM 655 C GLN A 71 -13.525 -1.266 -2.518 1.00 0.00 C ATOM 656 O GLN A 71 -14.165 -2.298 -2.311 1.00 0.00 O ATOM 657 CB GLN A 71 -11.605 -0.137 -3.760 1.00 0.00 C ATOM 658 CG GLN A 71 -10.091 -0.020 -3.893 1.00 0.00 C ATOM 659 CD GLN A 71 -9.419 0.459 -2.603 1.00 0.00 C ATOM 660 OE1 GLN A 71 -9.999 0.767 -1.585 1.00 0.00 O ATOM 661 NE2 GLN A 71 -8.124 0.611 -2.652 1.00 0.00 N ATOM 0 H GLN A 71 -11.182 -3.223 -2.992 1.00 0.00 H new ATOM 0 HA GLN A 71 -11.432 -1.230 -1.977 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -12.044 -0.249 -4.751 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -12.000 0.788 -3.339 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.679 -0.989 -4.174 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -9.854 0.673 -4.700 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -7.613 0.359 -3.498 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -7.623 0.982 -1.845 1.00 0.00 H new ATOM 665 N ARG A 72 -13.963 -0.059 -2.223 1.00 0.00 N ATOM 666 CA ARG A 72 -15.360 0.190 -1.864 1.00 0.00 C ATOM 667 C ARG A 72 -15.772 1.537 -2.447 1.00 0.00 C ATOM 668 O ARG A 72 -15.159 2.559 -2.132 1.00 0.00 O ATOM 669 CB ARG A 72 -15.666 0.145 -0.360 1.00 0.00 C ATOM 670 CG ARG A 72 -15.558 -1.271 0.231 1.00 0.00 C ATOM 671 CD ARG A 72 -15.251 -1.160 1.728 1.00 0.00 C ATOM 672 NE ARG A 72 -14.425 -2.249 2.296 1.00 0.00 N ATOM 673 CZ ARG A 72 -14.329 -2.483 3.607 1.00 0.00 C ATOM 674 NH1 ARG A 72 -14.949 -1.699 4.486 1.00 0.00 N ATOM 675 NH2 ARG A 72 -13.644 -3.523 4.055 1.00 0.00 N ATOM 0 H ARG A 72 -13.375 0.774 -2.223 1.00 0.00 H new ATOM 0 HA ARG A 72 -15.941 -0.630 -2.286 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -14.977 0.806 0.166 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -16.671 0.530 -0.187 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -16.489 -1.816 0.076 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -14.772 -1.832 -0.275 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -14.743 -0.212 1.907 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -16.195 -1.123 2.272 1.00 0.00 H new ATOM 0 HE ARG A 72 -13.905 -2.849 1.656 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -15.506 -0.909 4.161 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -14.868 -1.889 5.485 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -13.185 -4.153 3.397 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -13.575 -3.695 5.058 1.00 0.00 H new ATOM 682 N PRO A 73 -16.829 1.492 -3.253 1.00 0.00 N ATOM 683 CA PRO A 73 -17.417 2.693 -3.874 1.00 0.00 C ATOM 684 C PRO A 73 -18.198 3.539 -2.852 1.00 0.00 C ATOM 685 O PRO A 73 -19.283 4.046 -3.138 1.00 0.00 O ATOM 686 CB PRO A 73 -18.276 2.110 -5.000 1.00 0.00 C ATOM 687 CG PRO A 73 -18.751 0.760 -4.461 1.00 0.00 C ATOM 688 CD PRO A 73 -17.564 0.266 -3.644 1.00 0.00 C ATOM 0 HA PRO A 73 -16.683 3.401 -4.258 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -19.118 2.762 -5.235 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -17.700 1.990 -5.917 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -19.645 0.865 -3.847 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -18.998 0.070 -5.268 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -17.893 -0.293 -2.768 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -16.933 -0.402 -4.230 1.00 0.00 H new ATOM 689 N GLY A 74 -17.622 3.675 -1.649 1.00 0.00 N ATOM 690 CA GLY A 74 -18.260 4.367 -0.512 1.00 0.00 C ATOM 691 C GLY A 74 -17.640 3.998 0.846 1.00 0.00 C ATOM 692 O GLY A 74 -18.433 3.681 1.757 1.00 0.00 O ATOM 693 OXT GLY A 74 -16.392 3.927 0.898 1.00 99.99 O ATOM 0 H GLY A 74 -16.695 3.307 -1.433 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -18.181 5.444 -0.660 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -19.323 4.124 -0.497 1.00 0.00 H new