USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 168 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 38 CYS SG : rot -145:sc= -1.52! USER MOD Set 1.2: A 39 CYS SG : rot 26:sc= -1.73! USER MOD Set 1.3: A 41 CYS SG : rot -117:sc= 0.123 USER MOD Set 1.4: A 42 CYS SG : rot 48:sc= 0.107 USER MOD Set 1.5: A 46 CYS SG : rot -131:sc= -1.02 USER MOD Set 1.6: A 49 CYS SG : rot 180:sc= -1.32 USER MOD Set 1.7: A 53 CYS SG : rot 180:sc= -1.57! USER MOD Set 1.8: A 55 CYS SG : rot -48:sc= 0.0257 USER MOD Set 1.9: A 60 CYS SG : rot 63:sc= 0.0514 USER MOD Set 1.10: A 64 CYS SG : rot 27:sc= -2.2 USER MOD Set 1.11: A 65 CYS SG : rot 59:sc= -3.47! USER MOD Set 1.12: A 66 GLN : amide:sc= 0.177 K(o=-12,f=-14) USER MOD Single : A 44 SER OG : rot 63:sc= 0.634 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -173:sc= 0.00047 (180deg=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -47:sc= 0.155 USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 38 5.712 -4.398 -3.215 1.00 0.00 N ATOM 13 CA CYS A 38 6.820 -3.467 -3.081 1.00 0.00 C ATOM 14 C CYS A 38 7.063 -2.811 -4.441 1.00 0.00 C ATOM 15 O CYS A 38 6.711 -1.657 -4.678 1.00 0.00 O ATOM 16 CB CYS A 38 8.078 -4.157 -2.548 1.00 0.00 C ATOM 17 SG CYS A 38 8.226 -5.927 -2.986 1.00 0.00 S ATOM 0 HA CYS A 38 6.567 -2.701 -2.348 1.00 0.00 H new ATOM 0 HB2 CYS A 38 8.953 -3.629 -2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 38 8.094 -4.063 -1.462 1.00 0.00 H new ATOM 0 HG CYS A 38 8.781 -6.572 -2.003 1.00 0.00 H new ATOM 22 N CYS A 39 7.680 -3.583 -5.339 1.00 0.00 N ATOM 23 CA CYS A 39 7.983 -3.113 -6.676 1.00 0.00 C ATOM 24 C CYS A 39 6.986 -3.704 -7.662 1.00 0.00 C ATOM 25 O CYS A 39 6.709 -4.900 -7.580 1.00 0.00 O ATOM 26 CB CYS A 39 9.410 -3.512 -7.043 1.00 0.00 C ATOM 27 SG CYS A 39 9.557 -5.313 -6.931 1.00 0.00 S ATOM 0 H CYS A 39 7.978 -4.541 -5.154 1.00 0.00 H new ATOM 0 HA CYS A 39 7.904 -2.027 -6.714 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.649 -3.176 -8.052 1.00 0.00 H new ATOM 0 HB3 CYS A 39 10.121 -3.032 -6.370 1.00 0.00 H new ATOM 0 HG CYS A 39 8.391 -5.856 -7.119 1.00 0.00 H new ATOM 32 N PRO A 40 6.458 -2.854 -8.581 1.00 0.00 N ATOM 33 CA PRO A 40 5.496 -3.319 -9.566 1.00 0.00 C ATOM 34 C PRO A 40 6.184 -4.133 -10.664 1.00 0.00 C ATOM 35 O PRO A 40 5.546 -4.540 -11.633 1.00 0.00 O ATOM 36 CB PRO A 40 4.829 -2.057 -10.091 1.00 0.00 C ATOM 37 CG PRO A 40 5.759 -0.911 -9.726 1.00 0.00 C ATOM 38 CD PRO A 40 6.761 -1.431 -8.708 1.00 0.00 C ATOM 0 HA PRO A 40 4.756 -3.998 -9.143 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.682 -2.113 -11.170 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.845 -1.920 -9.642 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.273 -0.539 -10.612 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.193 -0.076 -9.313 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.786 -1.273 -9.045 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.657 -0.917 -7.752 1.00 0.00 H new ATOM 46 N CYS A 41 7.479 -4.345 -10.474 1.00 0.00 N ATOM 47 CA CYS A 41 8.261 -5.103 -11.437 1.00 0.00 C ATOM 48 C CYS A 41 8.157 -6.586 -11.077 1.00 0.00 C ATOM 49 O CYS A 41 8.292 -7.450 -11.943 1.00 0.00 O ATOM 50 CB CYS A 41 9.714 -4.627 -11.483 1.00 0.00 C ATOM 51 SG CYS A 41 10.940 -5.846 -10.884 1.00 0.00 S ATOM 0 H CYS A 41 8.005 -4.006 -9.669 1.00 0.00 H new ATOM 0 HA CYS A 41 7.864 -4.945 -12.440 1.00 0.00 H new ATOM 0 HB2 CYS A 41 9.961 -4.359 -12.510 1.00 0.00 H new ATOM 0 HB3 CYS A 41 9.803 -3.719 -10.886 1.00 0.00 H new ATOM 0 HG CYS A 41 11.541 -5.376 -9.832 1.00 0.00 H new ATOM 56 N CYS A 42 7.918 -6.838 -9.798 1.00 0.00 N ATOM 57 CA CYS A 42 7.795 -8.202 -9.314 1.00 0.00 C ATOM 58 C CYS A 42 6.316 -8.483 -9.042 1.00 0.00 C ATOM 59 O CYS A 42 5.537 -7.560 -8.808 1.00 0.00 O ATOM 60 CB CYS A 42 8.659 -8.442 -8.075 1.00 0.00 C ATOM 61 SG CYS A 42 10.422 -8.792 -8.424 1.00 0.00 S ATOM 0 H CYS A 42 7.806 -6.120 -9.082 1.00 0.00 H new ATOM 0 HA CYS A 42 8.162 -8.894 -10.072 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.598 -7.565 -7.431 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.241 -9.278 -7.514 1.00 0.00 H new ATOM 0 HG CYS A 42 10.880 -7.914 -9.266 1.00 0.00 H new ATOM 66 N PRO A 43 5.962 -9.796 -9.082 1.00 0.00 N ATOM 67 CA PRO A 43 4.591 -10.210 -8.843 1.00 0.00 C ATOM 68 C PRO A 43 4.246 -10.128 -7.354 1.00 0.00 C ATOM 69 O PRO A 43 5.135 -10.020 -6.512 1.00 0.00 O ATOM 70 CB PRO A 43 4.505 -11.624 -9.395 1.00 0.00 C ATOM 71 CG PRO A 43 5.938 -12.119 -9.500 1.00 0.00 C ATOM 72 CD PRO A 43 6.858 -10.916 -9.357 1.00 0.00 C ATOM 0 HA PRO A 43 3.864 -9.561 -9.332 1.00 0.00 H new ATOM 0 HB2 PRO A 43 3.918 -12.265 -8.737 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.016 -11.634 -10.369 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.146 -12.854 -8.722 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.102 -12.613 -10.457 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.574 -11.059 -8.547 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.435 -10.748 -10.267 1.00 0.00 H new ATOM 80 N SER A 44 2.951 -10.182 -7.076 1.00 0.00 N ATOM 81 CA SER A 44 2.477 -10.114 -5.705 1.00 0.00 C ATOM 82 C SER A 44 2.870 -11.387 -4.952 1.00 0.00 C ATOM 83 O SER A 44 2.007 -12.102 -4.443 1.00 0.00 O ATOM 84 CB SER A 44 0.962 -9.913 -5.655 1.00 0.00 C ATOM 85 OG SER A 44 0.256 -11.049 -6.149 1.00 0.00 O ATOM 0 H SER A 44 2.216 -10.272 -7.777 1.00 0.00 H new ATOM 0 HA SER A 44 2.945 -9.256 -5.223 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.656 -9.715 -4.628 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.693 -9.035 -6.243 1.00 0.00 H new ATOM 0 HG SER A 44 0.447 -11.825 -5.581 1.00 0.00 H new ATOM 91 N GLY A 45 4.170 -11.632 -4.906 1.00 0.00 N ATOM 92 CA GLY A 45 4.687 -12.806 -4.224 1.00 0.00 C ATOM 93 C GLY A 45 6.209 -12.734 -4.084 1.00 0.00 C ATOM 94 O GLY A 45 6.720 -12.201 -3.101 1.00 0.00 O ATOM 0 H GLY A 45 4.882 -11.037 -5.330 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.231 -12.888 -3.237 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.411 -13.703 -4.778 1.00 0.00 H new ATOM 98 N CYS A 46 6.890 -13.279 -5.081 1.00 0.00 N ATOM 99 CA CYS A 46 8.343 -13.281 -5.081 1.00 0.00 C ATOM 100 C CYS A 46 8.823 -13.481 -3.642 1.00 0.00 C ATOM 101 O CYS A 46 9.029 -12.511 -2.914 1.00 0.00 O ATOM 102 CB CYS A 46 8.912 -12.004 -5.702 1.00 0.00 C ATOM 103 SG CYS A 46 10.739 -11.897 -5.700 1.00 0.00 S ATOM 0 H CYS A 46 6.463 -13.722 -5.894 1.00 0.00 H new ATOM 0 HA CYS A 46 8.708 -14.100 -5.701 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.559 -11.928 -6.730 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.511 -11.145 -5.163 1.00 0.00 H new ATOM 0 HG CYS A 46 11.105 -10.741 -5.233 1.00 0.00 H new ATOM 108 N THR A 47 8.986 -14.743 -3.276 1.00 0.00 N ATOM 109 CA THR A 47 9.438 -15.081 -1.937 1.00 0.00 C ATOM 110 C THR A 47 10.640 -14.219 -1.546 1.00 0.00 C ATOM 111 O THR A 47 10.918 -14.037 -0.362 1.00 0.00 O ATOM 112 CB THR A 47 9.730 -16.583 -1.902 1.00 0.00 C ATOM 113 OG1 THR A 47 8.766 -17.102 -0.989 1.00 0.00 O ATOM 114 CG2 THR A 47 11.075 -16.902 -1.246 1.00 0.00 C ATOM 0 H THR A 47 8.813 -15.544 -3.883 1.00 0.00 H new ATOM 0 HA THR A 47 8.669 -14.867 -1.194 1.00 0.00 H new ATOM 0 HB THR A 47 9.718 -16.980 -2.917 1.00 0.00 H new ATOM 0 HG1 THR A 47 8.882 -18.072 -0.907 1.00 0.00 H new ATOM 0 HG21 THR A 47 11.233 -17.980 -1.247 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.876 -16.417 -1.804 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.075 -16.536 -0.219 1.00 0.00 H new ATOM 122 N LYS A 48 11.319 -13.711 -2.563 1.00 0.00 N ATOM 123 CA LYS A 48 12.484 -12.872 -2.341 1.00 0.00 C ATOM 124 C LYS A 48 12.032 -11.502 -1.831 1.00 0.00 C ATOM 125 O LYS A 48 12.626 -10.915 -0.930 1.00 0.00 O ATOM 126 CB LYS A 48 13.345 -12.804 -3.604 1.00 0.00 C ATOM 127 CG LYS A 48 14.512 -13.789 -3.526 1.00 0.00 C ATOM 128 CD LYS A 48 15.758 -13.219 -4.208 1.00 0.00 C ATOM 129 CE LYS A 48 16.339 -14.216 -5.212 1.00 0.00 C ATOM 130 NZ LYS A 48 17.432 -14.998 -4.592 1.00 0.00 N ATOM 0 H LYS A 48 11.085 -13.864 -3.544 1.00 0.00 H new ATOM 0 HA LYS A 48 13.122 -13.305 -1.571 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.733 -13.028 -4.478 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.727 -11.791 -3.734 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.734 -14.013 -2.483 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.231 -14.729 -4.001 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.504 -12.290 -4.718 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.509 -12.975 -3.456 1.00 0.00 H new ATOM 0 HE2 LYS A 48 15.555 -14.888 -5.561 1.00 0.00 H new ATOM 0 HE3 LYS A 48 16.715 -13.684 -6.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 17.815 -15.670 -5.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.187 -14.354 -4.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.063 -15.521 -3.772 1.00 0.00 H new ATOM 144 N CYS A 49 10.951 -11.004 -2.436 1.00 0.00 N ATOM 145 CA CYS A 49 10.391 -9.718 -2.070 1.00 0.00 C ATOM 146 C CYS A 49 9.375 -9.904 -0.952 1.00 0.00 C ATOM 147 O CYS A 49 8.892 -8.906 -0.419 1.00 0.00 O ATOM 148 CB CYS A 49 9.740 -9.081 -3.294 1.00 0.00 C ATOM 149 SG CYS A 49 11.026 -8.281 -4.286 1.00 0.00 S ATOM 0 H CYS A 49 10.450 -11.482 -3.185 1.00 0.00 H new ATOM 0 HA CYS A 49 11.181 -9.058 -1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.224 -9.838 -3.884 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.991 -8.351 -2.987 1.00 0.00 H new ATOM 0 HG CYS A 49 10.487 -7.734 -5.335 1.00 0.00 H new ATOM 154 N ALA A 50 9.074 -11.151 -0.623 1.00 0.00 N ATOM 155 CA ALA A 50 8.115 -11.436 0.431 1.00 0.00 C ATOM 156 C ALA A 50 8.691 -10.983 1.775 1.00 0.00 C ATOM 157 O ALA A 50 7.972 -10.434 2.608 1.00 0.00 O ATOM 158 CB ALA A 50 7.769 -12.926 0.418 1.00 0.00 C ATOM 0 H ALA A 50 9.477 -11.976 -1.067 1.00 0.00 H new ATOM 0 HA ALA A 50 7.189 -10.885 0.266 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.050 -13.139 1.209 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.337 -13.191 -0.547 1.00 0.00 H new ATOM 0 HB3 ALA A 50 8.674 -13.511 0.583 1.00 0.00 H new ATOM 164 N SER A 51 9.981 -11.231 1.942 1.00 0.00 N ATOM 165 CA SER A 51 10.662 -10.856 3.170 1.00 0.00 C ATOM 166 C SER A 51 10.927 -9.349 3.183 1.00 0.00 C ATOM 167 O SER A 51 11.419 -8.809 4.172 1.00 0.00 O ATOM 168 CB SER A 51 11.974 -11.627 3.330 1.00 0.00 C ATOM 169 OG SER A 51 12.132 -12.143 4.649 1.00 0.00 O ATOM 0 H SER A 51 10.573 -11.687 1.248 1.00 0.00 H new ATOM 0 HA SER A 51 10.017 -11.112 4.010 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.002 -12.448 2.614 1.00 0.00 H new ATOM 0 HB3 SER A 51 12.812 -10.970 3.095 1.00 0.00 H new ATOM 0 HG SER A 51 12.980 -12.630 4.710 1.00 0.00 H new ATOM 175 N GLY A 52 10.587 -8.712 2.072 1.00 0.00 N ATOM 176 CA GLY A 52 10.783 -7.277 1.941 1.00 0.00 C ATOM 177 C GLY A 52 10.831 -6.861 0.470 1.00 0.00 C ATOM 178 O GLY A 52 9.793 -6.619 -0.145 1.00 0.00 O ATOM 0 H GLY A 52 10.177 -9.163 1.254 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.974 -6.749 2.446 1.00 0.00 H new ATOM 0 HA3 GLY A 52 11.710 -6.987 2.435 1.00 0.00 H new ATOM 182 N CYS A 53 12.047 -6.792 -0.052 1.00 0.00 N ATOM 183 CA CYS A 53 12.244 -6.409 -1.439 1.00 0.00 C ATOM 184 C CYS A 53 13.746 -6.395 -1.725 1.00 0.00 C ATOM 185 O CYS A 53 14.456 -5.489 -1.291 1.00 0.00 O ATOM 186 CB CYS A 53 11.591 -5.061 -1.754 1.00 0.00 C ATOM 187 SG CYS A 53 11.814 -4.483 -3.475 1.00 0.00 S ATOM 0 H CYS A 53 12.905 -6.995 0.461 1.00 0.00 H new ATOM 0 HA CYS A 53 11.757 -7.135 -2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.524 -5.133 -1.545 1.00 0.00 H new ATOM 0 HB3 CYS A 53 11.998 -4.309 -1.078 1.00 0.00 H new ATOM 0 HG CYS A 53 11.220 -3.337 -3.628 1.00 0.00 H new ATOM 192 N VAL A 54 14.188 -7.410 -2.453 1.00 0.00 N ATOM 193 CA VAL A 54 15.594 -7.526 -2.802 1.00 0.00 C ATOM 194 C VAL A 54 15.875 -6.694 -4.055 1.00 0.00 C ATOM 195 O VAL A 54 16.997 -6.621 -4.549 1.00 0.00 O ATOM 196 CB VAL A 54 15.973 -9.000 -2.965 1.00 0.00 C ATOM 197 CG1 VAL A 54 15.317 -9.857 -1.881 1.00 0.00 C ATOM 198 CG2 VAL A 54 15.610 -9.508 -4.362 1.00 0.00 C ATOM 0 H VAL A 54 13.597 -8.160 -2.811 1.00 0.00 H new ATOM 0 HA VAL A 54 16.220 -7.130 -2.002 1.00 0.00 H new ATOM 0 HB VAL A 54 17.054 -9.084 -2.849 1.00 0.00 H new ATOM 0 HG11 VAL A 54 15.602 -10.900 -2.019 1.00 0.00 H new ATOM 0 HG12 VAL A 54 15.647 -9.518 -0.899 1.00 0.00 H new ATOM 0 HG13 VAL A 54 14.233 -9.765 -1.951 1.00 0.00 H new ATOM 0 HG21 VAL A 54 15.890 -10.558 -4.452 1.00 0.00 H new ATOM 0 HG22 VAL A 54 14.536 -9.404 -4.519 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.145 -8.925 -5.112 1.00 0.00 H new ATOM 208 N CYS A 55 14.814 -6.061 -4.562 1.00 0.00 N ATOM 209 CA CYS A 55 14.909 -5.230 -5.744 1.00 0.00 C ATOM 210 C CYS A 55 15.536 -3.893 -5.379 1.00 0.00 C ATOM 211 O CYS A 55 15.891 -3.139 -6.283 1.00 0.00 O ATOM 212 CB CYS A 55 13.517 -5.033 -6.339 1.00 0.00 C ATOM 213 SG CYS A 55 13.437 -5.895 -7.929 1.00 0.00 S ATOM 0 H CYS A 55 13.877 -6.115 -4.162 1.00 0.00 H new ATOM 0 HA CYS A 55 15.540 -5.715 -6.489 1.00 0.00 H new ATOM 0 HB2 CYS A 55 12.758 -5.421 -5.660 1.00 0.00 H new ATOM 0 HB3 CYS A 55 13.311 -3.971 -6.474 1.00 0.00 H new ATOM 0 HG CYS A 55 14.478 -5.585 -8.643 1.00 0.00 H new ATOM 218 N LYS A 56 15.659 -3.626 -4.088 1.00 0.00 N ATOM 219 CA LYS A 56 16.243 -2.376 -3.634 1.00 0.00 C ATOM 220 C LYS A 56 17.768 -2.505 -3.624 1.00 0.00 C ATOM 221 O LYS A 56 18.324 -3.286 -2.853 1.00 0.00 O ATOM 222 CB LYS A 56 15.652 -1.966 -2.283 1.00 0.00 C ATOM 223 CG LYS A 56 14.915 -0.630 -2.390 1.00 0.00 C ATOM 224 CD LYS A 56 14.967 0.132 -1.064 1.00 0.00 C ATOM 225 CE LYS A 56 15.501 1.550 -1.267 1.00 0.00 C ATOM 226 NZ LYS A 56 14.384 2.510 -1.414 1.00 0.00 N ATOM 0 H LYS A 56 15.364 -4.255 -3.341 1.00 0.00 H new ATOM 0 HA LYS A 56 15.995 -1.568 -4.322 1.00 0.00 H new ATOM 0 HB2 LYS A 56 14.966 -2.737 -1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 56 16.448 -1.888 -1.542 1.00 0.00 H new ATOM 0 HG2 LYS A 56 15.363 -0.026 -3.179 1.00 0.00 H new ATOM 0 HG3 LYS A 56 13.877 -0.805 -2.673 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.970 0.174 -0.626 1.00 0.00 H new ATOM 0 HD3 LYS A 56 15.603 -0.402 -0.358 1.00 0.00 H new ATOM 0 HE2 LYS A 56 16.124 1.835 -0.419 1.00 0.00 H new ATOM 0 HE3 LYS A 56 16.135 1.583 -2.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 14.765 3.468 -1.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 13.806 2.246 -2.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 13.795 2.491 -0.557 1.00 0.00 H new ATOM 240 N GLY A 57 18.401 -1.728 -4.490 1.00 0.00 N ATOM 241 CA GLY A 57 19.851 -1.746 -4.591 1.00 0.00 C ATOM 242 C GLY A 57 20.298 -1.911 -6.045 1.00 0.00 C ATOM 243 O GLY A 57 20.866 -0.991 -6.631 1.00 0.00 O ATOM 0 H GLY A 57 17.937 -1.082 -5.128 1.00 0.00 H new ATOM 0 HA2 GLY A 57 20.259 -0.821 -4.184 1.00 0.00 H new ATOM 0 HA3 GLY A 57 20.251 -2.562 -3.989 1.00 0.00 H new ATOM 247 N LYS A 58 20.023 -3.090 -6.584 1.00 0.00 N ATOM 248 CA LYS A 58 20.390 -3.387 -7.958 1.00 0.00 C ATOM 249 C LYS A 58 19.120 -3.512 -8.805 1.00 0.00 C ATOM 250 O LYS A 58 18.013 -3.353 -8.295 1.00 0.00 O ATOM 251 CB LYS A 58 21.292 -4.622 -8.018 1.00 0.00 C ATOM 252 CG LYS A 58 20.550 -5.867 -7.526 1.00 0.00 C ATOM 253 CD LYS A 58 21.187 -6.416 -6.249 1.00 0.00 C ATOM 254 CE LYS A 58 20.136 -6.623 -5.156 1.00 0.00 C ATOM 255 NZ LYS A 58 20.589 -7.645 -4.187 1.00 0.00 N ATOM 0 H LYS A 58 19.551 -3.850 -6.094 1.00 0.00 H new ATOM 0 HA LYS A 58 20.977 -2.571 -8.380 1.00 0.00 H new ATOM 0 HB2 LYS A 58 21.633 -4.778 -9.041 1.00 0.00 H new ATOM 0 HB3 LYS A 58 22.180 -4.458 -7.407 1.00 0.00 H new ATOM 0 HG2 LYS A 58 19.505 -5.621 -7.339 1.00 0.00 H new ATOM 0 HG3 LYS A 58 20.563 -6.633 -8.302 1.00 0.00 H new ATOM 0 HD2 LYS A 58 21.684 -7.362 -6.464 1.00 0.00 H new ATOM 0 HD3 LYS A 58 21.953 -5.726 -5.895 1.00 0.00 H new ATOM 0 HE2 LYS A 58 19.950 -5.681 -4.640 1.00 0.00 H new ATOM 0 HE3 LYS A 58 19.192 -6.932 -5.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 19.818 -7.859 -3.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 20.857 -8.511 -4.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 21.410 -7.284 -3.661 1.00 0.00 H new ATOM 269 N THR A 59 19.325 -3.795 -10.082 1.00 0.00 N ATOM 270 CA THR A 59 18.211 -3.942 -11.004 1.00 0.00 C ATOM 271 C THR A 59 17.354 -5.148 -10.615 1.00 0.00 C ATOM 272 O THR A 59 16.467 -5.037 -9.770 1.00 0.00 O ATOM 273 CB THR A 59 18.780 -4.033 -12.422 1.00 0.00 C ATOM 274 OG1 THR A 59 18.837 -2.678 -12.860 1.00 0.00 O ATOM 275 CG2 THR A 59 17.810 -4.700 -13.400 1.00 0.00 C ATOM 0 H THR A 59 20.246 -3.927 -10.501 1.00 0.00 H new ATOM 0 HA THR A 59 17.544 -3.081 -10.960 1.00 0.00 H new ATOM 0 HB THR A 59 19.717 -4.590 -12.403 1.00 0.00 H new ATOM 0 HG1 THR A 59 19.196 -2.644 -13.771 1.00 0.00 H new ATOM 0 HG21 THR A 59 18.262 -4.739 -14.391 1.00 0.00 H new ATOM 0 HG22 THR A 59 17.590 -5.712 -13.061 1.00 0.00 H new ATOM 0 HG23 THR A 59 16.886 -4.124 -13.446 1.00 0.00 H new ATOM 283 N CYS A 60 17.648 -6.273 -11.250 1.00 0.00 N ATOM 284 CA CYS A 60 16.915 -7.498 -10.982 1.00 0.00 C ATOM 285 C CYS A 60 17.478 -8.602 -11.879 1.00 0.00 C ATOM 286 O CYS A 60 16.987 -8.818 -12.986 1.00 0.00 O ATOM 287 CB CYS A 60 15.410 -7.312 -11.182 1.00 0.00 C ATOM 288 SG CYS A 60 14.372 -8.653 -10.494 1.00 0.00 S ATOM 0 H CYS A 60 18.385 -6.362 -11.950 1.00 0.00 H new ATOM 0 HA CYS A 60 17.044 -7.780 -9.937 1.00 0.00 H new ATOM 0 HB2 CYS A 60 15.111 -6.369 -10.724 1.00 0.00 H new ATOM 0 HB3 CYS A 60 15.208 -7.226 -12.250 1.00 0.00 H new ATOM 0 HG CYS A 60 14.531 -8.707 -9.205 1.00 0.00 H new ATOM 293 N ASP A 61 18.501 -9.271 -11.367 1.00 0.00 N ATOM 294 CA ASP A 61 19.136 -10.348 -12.108 1.00 0.00 C ATOM 295 C ASP A 61 19.262 -11.577 -11.206 1.00 0.00 C ATOM 296 O ASP A 61 18.648 -11.637 -10.142 1.00 0.00 O ATOM 297 CB ASP A 61 20.542 -9.950 -12.562 1.00 0.00 C ATOM 298 CG ASP A 61 21.530 -9.663 -11.430 1.00 0.00 C ATOM 299 OD1 ASP A 61 21.047 -9.318 -10.329 1.00 0.00 O ATOM 300 OD2 ASP A 61 22.745 -9.793 -11.691 1.00 0.00 O ATOM 0 H ASP A 61 18.906 -9.088 -10.449 1.00 0.00 H new ATOM 0 HA ASP A 61 18.522 -10.563 -12.982 1.00 0.00 H new ATOM 0 HB2 ASP A 61 20.947 -10.749 -13.183 1.00 0.00 H new ATOM 0 HB3 ASP A 61 20.467 -9.064 -13.192 1.00 0.00 H new ATOM 305 N THR A 62 20.061 -12.529 -11.665 1.00 0.00 N ATOM 306 CA THR A 62 20.275 -13.753 -10.913 1.00 0.00 C ATOM 307 C THR A 62 20.814 -13.435 -9.517 1.00 0.00 C ATOM 308 O THR A 62 20.823 -14.297 -8.639 1.00 0.00 O ATOM 309 CB THR A 62 21.203 -14.655 -11.730 1.00 0.00 C ATOM 310 OG1 THR A 62 20.361 -15.720 -12.162 1.00 0.00 O ATOM 311 CG2 THR A 62 22.262 -15.343 -10.867 1.00 0.00 C ATOM 0 H THR A 62 20.568 -12.477 -12.549 1.00 0.00 H new ATOM 0 HA THR A 62 19.338 -14.286 -10.752 1.00 0.00 H new ATOM 0 HB THR A 62 21.694 -14.064 -12.503 1.00 0.00 H new ATOM 0 HG1 THR A 62 20.882 -16.351 -12.701 1.00 0.00 H new ATOM 0 HG21 THR A 62 22.893 -15.970 -11.497 1.00 0.00 H new ATOM 0 HG22 THR A 62 22.876 -14.589 -10.375 1.00 0.00 H new ATOM 0 HG23 THR A 62 21.773 -15.961 -10.114 1.00 0.00 H new ATOM 319 N SER A 63 21.249 -12.195 -9.354 1.00 0.00 N ATOM 320 CA SER A 63 21.788 -11.751 -8.079 1.00 0.00 C ATOM 321 C SER A 63 20.781 -10.842 -7.373 1.00 0.00 C ATOM 322 O SER A 63 21.147 -10.079 -6.481 1.00 0.00 O ATOM 323 CB SER A 63 23.120 -11.023 -8.268 1.00 0.00 C ATOM 324 OG SER A 63 23.854 -10.928 -7.050 1.00 0.00 O ATOM 0 H SER A 63 21.239 -11.483 -10.084 1.00 0.00 H new ATOM 0 HA SER A 63 21.970 -12.630 -7.460 1.00 0.00 H new ATOM 0 HB2 SER A 63 23.718 -11.549 -9.012 1.00 0.00 H new ATOM 0 HB3 SER A 63 22.934 -10.022 -8.658 1.00 0.00 H new ATOM 0 HG SER A 63 23.261 -10.617 -6.334 1.00 0.00 H new ATOM 330 N CYS A 64 19.531 -10.953 -7.800 1.00 0.00 N ATOM 331 CA CYS A 64 18.468 -10.150 -7.220 1.00 0.00 C ATOM 332 C CYS A 64 17.307 -11.079 -6.859 1.00 0.00 C ATOM 333 O CYS A 64 17.201 -11.583 -5.744 1.00 0.00 O ATOM 334 CB CYS A 64 18.029 -9.027 -8.162 1.00 0.00 C ATOM 335 SG CYS A 64 17.034 -7.709 -7.373 1.00 0.00 S ATOM 0 H CYS A 64 19.231 -11.587 -8.541 1.00 0.00 H new ATOM 0 HA CYS A 64 18.832 -9.657 -6.318 1.00 0.00 H new ATOM 0 HB2 CYS A 64 18.917 -8.576 -8.606 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.450 -9.461 -8.977 1.00 0.00 H new ATOM 0 HG CYS A 64 17.329 -7.641 -6.109 1.00 0.00 H new ATOM 340 N CYS A 65 16.429 -11.294 -7.842 1.00 0.00 N ATOM 341 CA CYS A 65 15.274 -12.150 -7.666 1.00 0.00 C ATOM 342 C CYS A 65 15.396 -13.365 -8.575 1.00 0.00 C ATOM 343 O CYS A 65 14.766 -14.382 -8.292 1.00 0.00 O ATOM 344 CB CYS A 65 14.005 -11.362 -7.981 1.00 0.00 C ATOM 345 SG CYS A 65 13.908 -9.946 -6.857 1.00 0.00 S ATOM 0 H CYS A 65 16.505 -10.880 -8.771 1.00 0.00 H new ATOM 0 HA CYS A 65 15.222 -12.495 -6.633 1.00 0.00 H new ATOM 0 HB2 CYS A 65 14.018 -11.022 -9.017 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.127 -11.997 -7.865 1.00 0.00 H new ATOM 0 HG CYS A 65 14.963 -9.201 -7.005 1.00 0.00 H new ATOM 350 N GLN A 66 16.188 -13.241 -9.630 1.00 0.00 N ATOM 351 CA GLN A 66 16.372 -14.343 -10.561 1.00 0.00 C ATOM 352 C GLN A 66 17.365 -15.357 -9.992 1.00 0.00 C ATOM 353 O GLN A 66 17.963 -15.125 -8.942 1.00 0.00 O ATOM 354 CB GLN A 66 16.828 -13.834 -11.929 1.00 0.00 C ATOM 355 CG GLN A 66 16.091 -12.549 -12.311 1.00 0.00 C ATOM 356 CD GLN A 66 14.575 -12.762 -12.294 1.00 0.00 C ATOM 357 OE1 GLN A 66 14.073 -13.850 -12.520 1.00 0.00 O ATOM 358 NE2 GLN A 66 13.879 -11.664 -12.013 1.00 0.00 N ATOM 0 H GLN A 66 16.709 -12.395 -9.861 1.00 0.00 H new ATOM 0 HA GLN A 66 15.413 -14.842 -10.698 1.00 0.00 H new ATOM 0 HB2 GLN A 66 17.902 -13.650 -11.913 1.00 0.00 H new ATOM 0 HB3 GLN A 66 16.647 -14.599 -12.684 1.00 0.00 H new ATOM 0 HG2 GLN A 66 16.358 -11.752 -11.617 1.00 0.00 H new ATOM 0 HG3 GLN A 66 16.406 -12.226 -13.303 1.00 0.00 H new ATOM 0 HE21 GLN A 66 14.364 -10.785 -11.834 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.860 -11.701 -11.977 1.00 0.00 H new