USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 172 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 32 LYS NZ :NH3+ -149:sc= 1.25 (180deg=0.415) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 160:sc= 2.3 (180deg=1.28) USER MOD Single : A 47 LYS NZ :NH3+ 165:sc= 2.2 (180deg=1.16) USER MOD Single : A 52 LYS NZ :NH3+ -171:sc= 0.777 (180deg=0.523) USER MOD Single : A 63 LYS NZ :NH3+ -147:sc= 0.209! (180deg=-0.94!) USER MOD Single : A 65 SER OG : rot 83:sc= 1.29 USER MOD Single : A 68 GLN : amide:sc= 1.09 K(o=1.1,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 3.901 -4.781 7.749 1.00 0.00 N ATOM 2 CA LYS A 32 5.092 -4.198 8.350 1.00 0.00 C ATOM 3 C LYS A 32 4.958 -2.727 8.658 1.00 0.00 C ATOM 4 O LYS A 32 5.956 -2.146 9.089 1.00 0.00 O ATOM 5 CB LYS A 32 6.309 -4.467 7.440 1.00 0.00 C ATOM 6 CG LYS A 32 6.954 -5.814 7.779 1.00 0.00 C ATOM 7 CD LYS A 32 8.224 -5.685 8.641 1.00 0.00 C ATOM 8 CE LYS A 32 8.032 -5.049 10.031 1.00 0.00 C ATOM 9 NZ LYS A 32 8.063 -3.566 10.007 1.00 0.00 N ATOM 0 HA LYS A 32 5.235 -4.682 9.316 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.996 -4.461 6.396 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.041 -3.668 7.558 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.228 -6.434 8.305 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.203 -6.332 6.853 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.652 -6.679 8.773 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.955 -5.094 8.090 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.079 -5.379 10.445 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.813 -5.411 10.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.448 -3.212 10.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.664 -3.244 9.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.098 -3.201 9.876 1.00 0.00 H new ATOM 19 N SER A 33 3.772 -2.136 8.457 1.00 0.00 N ATOM 20 CA SER A 33 3.570 -0.684 8.554 1.00 0.00 C ATOM 21 C SER A 33 4.565 0.003 7.651 1.00 0.00 C ATOM 22 O SER A 33 5.070 1.084 7.935 1.00 0.00 O ATOM 23 CB SER A 33 3.953 -0.295 9.961 1.00 0.00 C ATOM 24 OG SER A 33 3.260 0.851 10.411 1.00 0.00 O ATOM 0 H SER A 33 2.924 -2.652 8.222 1.00 0.00 H new ATOM 0 HA SER A 33 2.546 -0.416 8.293 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.748 -1.128 10.634 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.026 -0.108 10.004 1.00 0.00 H new ATOM 0 HG SER A 33 3.539 1.064 11.326 1.00 0.00 H new ATOM 29 N CYS A 34 4.901 -0.722 6.595 1.00 0.00 N ATOM 30 CA CYS A 34 6.079 -0.487 5.811 1.00 0.00 C ATOM 31 C CYS A 34 6.150 0.891 5.129 1.00 0.00 C ATOM 32 O CYS A 34 7.187 1.236 4.566 1.00 0.00 O ATOM 33 CB CYS A 34 6.174 -1.592 4.724 1.00 0.00 C ATOM 34 SG CYS A 34 4.540 -1.895 4.018 1.00 0.00 S ATOM 0 H CYS A 34 4.341 -1.506 6.261 1.00 0.00 H new ATOM 0 HA CYS A 34 6.915 -0.510 6.510 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.868 -1.286 3.941 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.569 -2.510 5.159 1.00 0.00 H new ATOM 38 N CYS A 35 5.038 1.623 5.146 1.00 0.00 N ATOM 39 CA CYS A 35 4.769 2.792 4.316 1.00 0.00 C ATOM 40 C CYS A 35 4.200 4.017 5.038 1.00 0.00 C ATOM 41 O CYS A 35 4.091 4.046 6.260 1.00 0.00 O ATOM 42 CB CYS A 35 3.738 2.291 3.308 1.00 0.00 C ATOM 43 SG CYS A 35 4.544 1.580 1.883 1.00 0.00 S ATOM 0 H CYS A 35 4.262 1.405 5.771 1.00 0.00 H new ATOM 0 HA CYS A 35 5.711 3.152 3.901 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.095 1.547 3.777 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.097 3.115 2.996 1.00 0.00 H new ATOM 47 N SER A 36 3.788 5.014 4.237 1.00 0.00 N ATOM 48 CA SER A 36 3.009 6.164 4.689 1.00 0.00 C ATOM 49 C SER A 36 1.711 6.282 3.878 1.00 0.00 C ATOM 50 O SER A 36 0.646 6.531 4.437 1.00 0.00 O ATOM 51 CB SER A 36 3.826 7.456 4.564 1.00 0.00 C ATOM 52 OG SER A 36 3.464 8.361 5.590 1.00 0.00 O ATOM 0 H SER A 36 3.995 5.037 3.238 1.00 0.00 H new ATOM 0 HA SER A 36 2.757 6.013 5.739 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.890 7.230 4.627 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.654 7.912 3.589 1.00 0.00 H new ATOM 0 HG SER A 36 3.992 9.182 5.503 1.00 0.00 H new ATOM 57 N CYS A 37 1.800 6.082 2.552 1.00 0.00 N ATOM 58 CA CYS A 37 0.686 5.962 1.626 1.00 0.00 C ATOM 59 C CYS A 37 -0.419 5.026 2.093 1.00 0.00 C ATOM 60 O CYS A 37 -1.569 5.175 1.684 1.00 0.00 O ATOM 61 CB CYS A 37 1.140 5.482 0.221 1.00 0.00 C ATOM 62 SG CYS A 37 2.719 4.639 0.013 1.00 0.00 S ATOM 0 H CYS A 37 2.702 5.997 2.084 1.00 0.00 H new ATOM 0 HA CYS A 37 0.286 6.975 1.579 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.366 4.814 -0.157 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.153 6.356 -0.430 1.00 0.00 H new ATOM 66 N CYS A 38 -0.051 3.980 2.824 1.00 0.00 N ATOM 67 CA CYS A 38 -0.925 2.847 3.013 1.00 0.00 C ATOM 68 C CYS A 38 -0.419 2.006 4.202 1.00 0.00 C ATOM 69 O CYS A 38 0.737 2.160 4.601 1.00 0.00 O ATOM 70 CB CYS A 38 -0.910 2.169 1.632 1.00 0.00 C ATOM 71 SG CYS A 38 0.684 1.368 1.413 1.00 0.00 S ATOM 0 H CYS A 38 0.851 3.901 3.293 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.955 3.067 3.294 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.715 1.438 1.559 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.076 2.905 0.846 1.00 0.00 H new ATOM 75 N PRO A 39 -1.278 1.180 4.822 1.00 0.00 N ATOM 76 CA PRO A 39 -0.987 0.543 6.097 1.00 0.00 C ATOM 77 C PRO A 39 -0.471 -0.891 6.028 1.00 0.00 C ATOM 78 O PRO A 39 -0.722 -1.644 5.094 1.00 0.00 O ATOM 79 CB PRO A 39 -2.355 0.434 6.770 1.00 0.00 C ATOM 80 CG PRO A 39 -3.263 0.145 5.583 1.00 0.00 C ATOM 81 CD PRO A 39 -2.684 1.022 4.497 1.00 0.00 C ATOM 0 HA PRO A 39 -0.212 1.130 6.590 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -2.384 -0.365 7.511 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.633 1.355 7.283 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.243 -0.909 5.305 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -4.301 0.398 5.797 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.809 0.563 3.516 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -3.188 1.988 4.464 1.00 0.00 H new ATOM 86 N ALA A 40 0.073 -1.315 7.165 1.00 0.00 N ATOM 87 CA ALA A 40 0.394 -2.684 7.543 1.00 0.00 C ATOM 88 C ALA A 40 -0.578 -3.799 7.105 1.00 0.00 C ATOM 89 O ALA A 40 -0.170 -4.958 7.076 1.00 0.00 O ATOM 90 CB ALA A 40 0.425 -2.654 9.072 1.00 0.00 C ATOM 0 H ALA A 40 0.320 -0.656 7.903 1.00 0.00 H new ATOM 0 HA ALA A 40 1.321 -2.949 7.034 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.661 -3.649 9.451 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.186 -1.949 9.407 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.549 -2.343 9.450 1.00 0.00 H new ATOM 96 N GLU A 41 -1.851 -3.502 6.813 1.00 0.00 N ATOM 97 CA GLU A 41 -2.864 -4.500 6.519 1.00 0.00 C ATOM 98 C GLU A 41 -2.995 -4.718 5.012 1.00 0.00 C ATOM 99 O GLU A 41 -3.574 -5.723 4.597 1.00 0.00 O ATOM 100 CB GLU A 41 -4.204 -4.090 7.145 1.00 0.00 C ATOM 101 CG GLU A 41 -4.703 -2.720 6.661 1.00 0.00 C ATOM 102 CD GLU A 41 -6.145 -2.448 7.063 1.00 0.00 C ATOM 103 OE1 GLU A 41 -6.378 -2.333 8.284 1.00 0.00 O ATOM 104 OE2 GLU A 41 -6.976 -2.348 6.136 1.00 0.00 O ATOM 0 H GLU A 41 -2.202 -2.545 6.776 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.558 -5.450 6.958 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.954 -4.846 6.911 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -4.100 -4.069 8.230 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.062 -1.939 7.070 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.616 -2.668 5.576 1.00 0.00 H new ATOM 109 N CYS A 42 -2.494 -3.792 4.172 1.00 0.00 N ATOM 110 CA CYS A 42 -2.714 -3.954 2.739 1.00 0.00 C ATOM 111 C CYS A 42 -2.050 -5.223 2.160 1.00 0.00 C ATOM 112 O CYS A 42 -0.897 -5.210 1.712 1.00 0.00 O ATOM 113 CB CYS A 42 -2.403 -2.705 1.901 1.00 0.00 C ATOM 114 SG CYS A 42 -0.737 -2.232 2.250 1.00 0.00 S ATOM 0 H CYS A 42 -1.962 -2.967 4.449 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.791 -4.095 2.654 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.527 -2.915 0.839 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.091 -1.896 2.148 1.00 0.00 H new ATOM 118 N GLU A 43 -2.842 -6.285 2.003 1.00 0.00 N ATOM 119 CA GLU A 43 -2.537 -7.521 1.291 1.00 0.00 C ATOM 120 C GLU A 43 -1.764 -7.372 -0.041 1.00 0.00 C ATOM 121 O GLU A 43 -1.234 -8.346 -0.576 1.00 0.00 O ATOM 122 CB GLU A 43 -3.868 -8.243 1.038 1.00 0.00 C ATOM 123 CG GLU A 43 -3.676 -9.756 1.171 1.00 0.00 C ATOM 124 CD GLU A 43 -4.531 -10.545 0.191 1.00 0.00 C ATOM 125 OE1 GLU A 43 -5.762 -10.554 0.378 1.00 0.00 O ATOM 126 OE2 GLU A 43 -3.918 -11.096 -0.752 1.00 0.00 O ATOM 0 H GLU A 43 -3.781 -6.302 2.400 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.854 -8.082 1.928 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.619 -7.899 1.750 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.239 -8.001 0.042 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.626 -10.000 1.009 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.921 -10.061 2.188 1.00 0.00 H new ATOM 131 N LYS A 44 -1.722 -6.167 -0.607 1.00 0.00 N ATOM 132 CA LYS A 44 -0.952 -5.776 -1.759 1.00 0.00 C ATOM 133 C LYS A 44 0.536 -5.740 -1.389 1.00 0.00 C ATOM 134 O LYS A 44 1.361 -6.412 -2.004 1.00 0.00 O ATOM 135 CB LYS A 44 -1.478 -4.392 -2.130 1.00 0.00 C ATOM 136 CG LYS A 44 -2.971 -4.477 -2.477 1.00 0.00 C ATOM 137 CD LYS A 44 -3.904 -3.734 -1.503 1.00 0.00 C ATOM 138 CE LYS A 44 -5.312 -3.619 -2.111 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.169 -2.669 -1.366 1.00 0.00 N ATOM 0 H LYS A 44 -2.270 -5.391 -0.236 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.047 -6.467 -2.597 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.327 -3.701 -1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.920 -3.997 -2.979 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.120 -4.075 -3.479 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.263 -5.527 -2.508 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.951 -4.267 -0.553 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.507 -2.741 -1.292 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.232 -3.296 -3.149 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.784 -4.602 -2.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.957 -2.364 -1.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.546 -3.135 -0.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.607 -1.840 -1.086 1.00 0.00 H new ATOM 149 N CYS A 45 0.863 -4.977 -0.341 1.00 0.00 N ATOM 150 CA CYS A 45 2.215 -4.848 0.191 1.00 0.00 C ATOM 151 C CYS A 45 2.615 -6.112 0.940 1.00 0.00 C ATOM 152 O CYS A 45 3.756 -6.543 0.820 1.00 0.00 O ATOM 153 CB CYS A 45 2.299 -3.656 1.145 1.00 0.00 C ATOM 154 SG CYS A 45 2.807 -2.085 0.366 1.00 0.00 S ATOM 0 H CYS A 45 0.177 -4.421 0.169 1.00 0.00 H new ATOM 0 HA CYS A 45 2.895 -4.693 -0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.325 -3.514 1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.004 -3.895 1.941 1.00 0.00 H new ATOM 158 N ALA A 46 1.697 -6.710 1.703 1.00 0.00 N ATOM 159 CA ALA A 46 1.985 -7.887 2.533 1.00 0.00 C ATOM 160 C ALA A 46 2.820 -8.989 1.840 1.00 0.00 C ATOM 161 O ALA A 46 3.495 -9.771 2.505 1.00 0.00 O ATOM 162 CB ALA A 46 0.662 -8.463 3.034 1.00 0.00 C ATOM 0 H ALA A 46 0.730 -6.392 1.764 1.00 0.00 H new ATOM 0 HA ALA A 46 2.612 -7.541 3.355 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.858 -9.339 3.653 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.138 -7.711 3.624 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.045 -8.751 2.183 1.00 0.00 H new ATOM 168 N LYS A 47 2.749 -9.065 0.509 1.00 0.00 N ATOM 169 CA LYS A 47 3.489 -9.974 -0.350 1.00 0.00 C ATOM 170 C LYS A 47 4.981 -9.621 -0.461 1.00 0.00 C ATOM 171 O LYS A 47 5.802 -10.534 -0.461 1.00 0.00 O ATOM 172 CB LYS A 47 2.805 -9.961 -1.721 1.00 0.00 C ATOM 173 CG LYS A 47 1.353 -10.416 -1.539 1.00 0.00 C ATOM 174 CD LYS A 47 0.607 -10.532 -2.874 1.00 0.00 C ATOM 175 CE LYS A 47 -0.747 -11.248 -2.732 1.00 0.00 C ATOM 176 NZ LYS A 47 -1.514 -10.765 -1.565 1.00 0.00 N ATOM 0 H LYS A 47 2.133 -8.452 -0.025 1.00 0.00 H new ATOM 0 HA LYS A 47 3.472 -10.973 0.085 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.838 -8.961 -2.152 1.00 0.00 H new ATOM 0 HB3 LYS A 47 3.327 -10.623 -2.412 1.00 0.00 H new ATOM 0 HG2 LYS A 47 1.338 -11.381 -1.032 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.831 -9.709 -0.894 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.446 -9.535 -3.284 1.00 0.00 H new ATOM 0 HD3 LYS A 47 1.228 -11.074 -3.588 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.333 -11.096 -3.638 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.580 -12.321 -2.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.503 -11.076 -1.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.100 -11.152 -0.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.480 -9.726 -1.533 1.00 0.00 H new ATOM 186 N ASP A 48 5.288 -8.317 -0.554 1.00 0.00 N ATOM 187 CA ASP A 48 6.607 -7.675 -0.484 1.00 0.00 C ATOM 188 C ASP A 48 6.568 -6.236 -1.029 1.00 0.00 C ATOM 189 O ASP A 48 7.120 -5.897 -2.074 1.00 0.00 O ATOM 190 CB ASP A 48 7.739 -8.524 -1.065 1.00 0.00 C ATOM 191 CG ASP A 48 9.063 -7.784 -1.071 1.00 0.00 C ATOM 192 OD1 ASP A 48 9.335 -7.038 -0.102 1.00 0.00 O ATOM 193 OD2 ASP A 48 9.796 -7.861 -2.082 1.00 0.00 O ATOM 0 H ASP A 48 4.552 -7.625 -0.693 1.00 0.00 H new ATOM 0 HA ASP A 48 6.855 -7.597 0.574 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.839 -9.440 -0.483 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.484 -8.819 -2.083 1.00 0.00 H new ATOM 197 N CYS A 49 5.889 -5.398 -0.254 1.00 0.00 N ATOM 198 CA CYS A 49 5.808 -3.938 -0.340 1.00 0.00 C ATOM 199 C CYS A 49 5.724 -3.381 -1.793 1.00 0.00 C ATOM 200 O CYS A 49 6.576 -2.609 -2.218 1.00 0.00 O ATOM 201 CB CYS A 49 6.906 -3.318 0.582 1.00 0.00 C ATOM 202 SG CYS A 49 6.765 -1.524 0.683 1.00 0.00 S ATOM 0 H CYS A 49 5.329 -5.752 0.522 1.00 0.00 H new ATOM 0 HA CYS A 49 4.845 -3.606 0.048 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.824 -3.745 1.581 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.892 -3.584 0.201 1.00 0.00 H new ATOM 206 N VAL A 50 4.656 -3.693 -2.550 1.00 0.00 N ATOM 207 CA VAL A 50 4.316 -3.143 -3.891 1.00 0.00 C ATOM 208 C VAL A 50 5.062 -1.866 -4.324 1.00 0.00 C ATOM 209 O VAL A 50 5.677 -1.803 -5.389 1.00 0.00 O ATOM 210 CB VAL A 50 2.814 -2.758 -4.006 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.720 -3.770 -4.313 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.312 -2.102 -2.736 1.00 0.00 C ATOM 0 H VAL A 50 3.964 -4.372 -2.232 1.00 0.00 H new ATOM 0 HA VAL A 50 4.614 -3.973 -4.532 1.00 0.00 H new ATOM 0 HB VAL A 50 2.921 -2.151 -4.905 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.755 -3.265 -4.342 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.915 -4.235 -5.279 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.705 -4.536 -3.538 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.259 -1.846 -2.851 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.429 -2.791 -1.900 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.887 -1.196 -2.543 1.00 0.00 H new ATOM 222 N CYS A 51 4.906 -0.817 -3.513 1.00 0.00 N ATOM 223 CA CYS A 51 5.276 0.559 -3.774 1.00 0.00 C ATOM 224 C CYS A 51 6.788 0.693 -3.943 1.00 0.00 C ATOM 225 O CYS A 51 7.250 1.676 -4.516 1.00 0.00 O ATOM 226 CB CYS A 51 4.769 1.455 -2.627 1.00 0.00 C ATOM 227 SG CYS A 51 3.190 0.954 -1.820 1.00 0.00 S ATOM 0 H CYS A 51 4.485 -0.925 -2.590 1.00 0.00 H new ATOM 0 HA CYS A 51 4.811 0.881 -4.706 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.544 1.498 -1.861 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.647 2.467 -3.014 1.00 0.00 H new ATOM 231 N LYS A 52 7.558 -0.292 -3.464 1.00 0.00 N ATOM 232 CA LYS A 52 9.005 -0.295 -3.610 1.00 0.00 C ATOM 233 C LYS A 52 9.448 -0.019 -5.025 1.00 0.00 C ATOM 234 O LYS A 52 10.439 0.682 -5.236 1.00 0.00 O ATOM 235 CB LYS A 52 9.620 -1.627 -3.177 1.00 0.00 C ATOM 236 CG LYS A 52 9.624 -1.871 -1.661 1.00 0.00 C ATOM 237 CD LYS A 52 10.519 -3.064 -1.290 1.00 0.00 C ATOM 238 CE LYS A 52 10.175 -4.292 -2.144 1.00 0.00 C ATOM 239 NZ LYS A 52 10.778 -5.525 -1.602 1.00 0.00 N ATOM 0 H LYS A 52 7.190 -1.103 -2.967 1.00 0.00 H new ATOM 0 HA LYS A 52 9.355 0.507 -2.961 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.074 -2.437 -3.660 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.646 -1.673 -3.541 1.00 0.00 H new ATOM 0 HG2 LYS A 52 9.976 -0.976 -1.147 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.606 -2.056 -1.318 1.00 0.00 H new ATOM 0 HD2 LYS A 52 11.566 -2.797 -1.434 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.394 -3.304 -0.234 1.00 0.00 H new ATOM 0 HE2 LYS A 52 9.092 -4.408 -2.193 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.525 -4.135 -3.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.653 -6.301 -2.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.793 -5.371 -1.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 10.314 -5.773 -0.705 1.00 0.00 H new ATOM 249 N GLY A 53 8.740 -0.577 -6.004 1.00 0.00 N ATOM 250 CA GLY A 53 9.134 -0.342 -7.370 1.00 0.00 C ATOM 251 C GLY A 53 8.634 1.022 -7.870 1.00 0.00 C ATOM 252 O GLY A 53 7.828 1.110 -8.792 1.00 0.00 O ATOM 0 H GLY A 53 7.922 -1.172 -5.875 1.00 0.00 H new ATOM 0 HA2 GLY A 53 10.220 -0.385 -7.450 1.00 0.00 H new ATOM 0 HA3 GLY A 53 8.736 -1.133 -8.006 1.00 0.00 H new ATOM 256 N GLY A 54 9.134 2.080 -7.228 1.00 0.00 N ATOM 257 CA GLY A 54 8.681 3.459 -7.347 1.00 0.00 C ATOM 258 C GLY A 54 9.226 4.275 -6.171 1.00 0.00 C ATOM 259 O GLY A 54 9.995 5.215 -6.362 1.00 0.00 O ATOM 0 H GLY A 54 9.911 1.987 -6.574 1.00 0.00 H new ATOM 0 HA2 GLY A 54 9.023 3.886 -8.290 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.592 3.496 -7.356 1.00 0.00 H new ATOM 263 N GLU A 55 8.823 3.898 -4.956 1.00 0.00 N ATOM 264 CA GLU A 55 9.344 4.327 -3.657 1.00 0.00 C ATOM 265 C GLU A 55 9.333 5.847 -3.449 1.00 0.00 C ATOM 266 O GLU A 55 8.434 6.402 -2.819 1.00 0.00 O ATOM 267 CB GLU A 55 10.729 3.694 -3.473 1.00 0.00 C ATOM 268 CG GLU A 55 11.221 3.741 -2.019 1.00 0.00 C ATOM 269 CD GLU A 55 12.499 2.930 -1.836 1.00 0.00 C ATOM 270 OE1 GLU A 55 13.574 3.500 -2.120 1.00 0.00 O ATOM 271 OE2 GLU A 55 12.372 1.756 -1.426 1.00 0.00 O ATOM 0 H GLU A 55 8.061 3.229 -4.847 1.00 0.00 H new ATOM 0 HA GLU A 55 8.674 3.973 -2.873 1.00 0.00 H new ATOM 0 HB2 GLU A 55 10.696 2.657 -3.806 1.00 0.00 H new ATOM 0 HB3 GLU A 55 11.446 4.211 -4.111 1.00 0.00 H new ATOM 0 HG2 GLU A 55 11.401 4.776 -1.728 1.00 0.00 H new ATOM 0 HG3 GLU A 55 10.445 3.354 -1.358 1.00 0.00 H new ATOM 276 N ALA A 56 10.307 6.530 -4.048 1.00 0.00 N ATOM 277 CA ALA A 56 10.328 7.983 -4.159 1.00 0.00 C ATOM 278 C ALA A 56 9.099 8.485 -4.934 1.00 0.00 C ATOM 279 O ALA A 56 8.671 9.621 -4.756 1.00 0.00 O ATOM 280 CB ALA A 56 11.632 8.410 -4.840 1.00 0.00 C ATOM 0 H ALA A 56 11.116 6.080 -4.476 1.00 0.00 H new ATOM 0 HA ALA A 56 10.285 8.429 -3.165 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.658 9.496 -4.928 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.481 8.074 -4.244 1.00 0.00 H new ATOM 0 HB3 ALA A 56 11.687 7.964 -5.833 1.00 0.00 H new ATOM 286 N ALA A 57 8.521 7.619 -5.778 1.00 0.00 N ATOM 287 CA ALA A 57 7.235 7.852 -6.429 1.00 0.00 C ATOM 288 C ALA A 57 6.108 8.074 -5.402 1.00 0.00 C ATOM 289 O ALA A 57 5.607 9.188 -5.261 1.00 0.00 O ATOM 290 CB ALA A 57 6.931 6.677 -7.365 1.00 0.00 C ATOM 0 H ALA A 57 8.944 6.725 -6.028 1.00 0.00 H new ATOM 0 HA ALA A 57 7.292 8.768 -7.017 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.972 6.842 -7.856 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.716 6.599 -8.118 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.889 5.753 -6.788 1.00 0.00 H new ATOM 296 N GLU A 58 5.702 7.018 -4.689 1.00 0.00 N ATOM 297 CA GLU A 58 4.644 7.059 -3.704 1.00 0.00 C ATOM 298 C GLU A 58 4.878 6.050 -2.566 1.00 0.00 C ATOM 299 O GLU A 58 4.356 4.939 -2.561 1.00 0.00 O ATOM 300 CB GLU A 58 3.297 6.863 -4.409 1.00 0.00 C ATOM 301 CG GLU A 58 3.273 5.817 -5.548 1.00 0.00 C ATOM 302 CD GLU A 58 1.867 5.478 -6.046 1.00 0.00 C ATOM 303 OE1 GLU A 58 1.077 6.408 -6.318 1.00 0.00 O ATOM 304 OE2 GLU A 58 1.558 4.269 -6.118 1.00 0.00 O ATOM 0 H GLU A 58 6.118 6.093 -4.792 1.00 0.00 H new ATOM 0 HA GLU A 58 4.638 8.036 -3.221 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.557 6.575 -3.662 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.980 7.823 -4.817 1.00 0.00 H new ATOM 0 HG2 GLU A 58 3.864 6.191 -6.384 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.755 4.903 -5.200 1.00 0.00 H new ATOM 309 N ALA A 59 5.644 6.504 -1.576 1.00 0.00 N ATOM 310 CA ALA A 59 5.858 5.888 -0.263 1.00 0.00 C ATOM 311 C ALA A 59 5.308 6.810 0.841 1.00 0.00 C ATOM 312 O ALA A 59 4.560 6.392 1.731 1.00 0.00 O ATOM 313 CB ALA A 59 7.350 5.616 -0.057 1.00 0.00 C ATOM 0 H ALA A 59 6.169 7.373 -1.675 1.00 0.00 H new ATOM 0 HA ALA A 59 5.325 4.938 -0.213 1.00 0.00 H new ATOM 0 HB1 ALA A 59 7.505 5.158 0.920 1.00 0.00 H new ATOM 0 HB2 ALA A 59 7.708 4.941 -0.835 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.902 6.555 -0.109 1.00 0.00 H new ATOM 319 N GLU A 60 5.689 8.088 0.742 1.00 0.00 N ATOM 320 CA GLU A 60 5.482 9.141 1.727 1.00 0.00 C ATOM 321 C GLU A 60 4.191 9.938 1.514 1.00 0.00 C ATOM 322 O GLU A 60 3.586 10.437 2.460 1.00 0.00 O ATOM 323 CB GLU A 60 6.692 10.080 1.678 1.00 0.00 C ATOM 324 CG GLU A 60 8.006 9.369 2.041 1.00 0.00 C ATOM 325 CD GLU A 60 9.181 10.338 2.060 1.00 0.00 C ATOM 326 OE1 GLU A 60 9.569 10.769 0.954 1.00 0.00 O ATOM 327 OE2 GLU A 60 9.653 10.636 3.177 1.00 0.00 O ATOM 0 H GLU A 60 6.181 8.431 -0.083 1.00 0.00 H new ATOM 0 HA GLU A 60 5.379 8.668 2.704 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.777 10.505 0.678 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.531 10.911 2.365 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.907 8.897 3.019 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.201 8.574 1.321 1.00 0.00 H new ATOM 332 N ALA A 61 3.774 10.046 0.256 1.00 0.00 N ATOM 333 CA ALA A 61 2.743 10.944 -0.253 1.00 0.00 C ATOM 334 C ALA A 61 1.301 10.608 0.122 1.00 0.00 C ATOM 335 O ALA A 61 0.407 10.734 -0.714 1.00 0.00 O ATOM 336 CB ALA A 61 2.895 11.025 -1.775 1.00 0.00 C ATOM 0 H ALA A 61 4.174 9.470 -0.484 1.00 0.00 H new ATOM 0 HA ALA A 61 2.912 11.903 0.236 1.00 0.00 H new ATOM 0 HB1 ALA A 61 2.134 11.692 -2.182 1.00 0.00 H new ATOM 0 HB2 ALA A 61 3.884 11.410 -2.022 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.774 10.031 -2.206 1.00 0.00 H new ATOM 342 N GLU A 62 1.053 10.228 1.376 1.00 0.00 N ATOM 343 CA GLU A 62 -0.266 10.164 2.001 1.00 0.00 C ATOM 344 C GLU A 62 -1.213 9.090 1.437 1.00 0.00 C ATOM 345 O GLU A 62 -2.209 8.752 2.070 1.00 0.00 O ATOM 346 CB GLU A 62 -0.931 11.556 1.956 1.00 0.00 C ATOM 347 CG GLU A 62 -0.062 12.798 1.740 1.00 0.00 C ATOM 348 CD GLU A 62 -0.916 14.041 1.539 1.00 0.00 C ATOM 349 OE1 GLU A 62 -1.639 14.039 0.514 1.00 0.00 O ATOM 350 OE2 GLU A 62 -0.857 14.943 2.398 1.00 0.00 O ATOM 0 H GLU A 62 1.800 9.944 2.010 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.087 9.854 3.031 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.677 11.537 1.161 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.468 11.692 2.894 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.594 12.940 2.599 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.579 12.650 0.871 1.00 0.00 H new ATOM 355 N LYS A 63 -0.930 8.600 0.227 1.00 0.00 N ATOM 356 CA LYS A 63 -1.775 7.749 -0.583 1.00 0.00 C ATOM 357 C LYS A 63 -0.945 7.259 -1.775 1.00 0.00 C ATOM 358 O LYS A 63 -0.088 8.003 -2.255 1.00 0.00 O ATOM 359 CB LYS A 63 -2.990 8.578 -1.045 1.00 0.00 C ATOM 360 CG LYS A 63 -2.572 9.984 -1.524 1.00 0.00 C ATOM 361 CD LYS A 63 -3.786 10.789 -2.002 1.00 0.00 C ATOM 362 CE LYS A 63 -3.420 12.250 -2.318 1.00 0.00 C ATOM 363 NZ LYS A 63 -3.284 13.089 -1.104 1.00 0.00 N ATOM 0 H LYS A 63 -0.044 8.807 -0.234 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.137 6.884 -0.028 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.501 8.055 -1.853 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.701 8.670 -0.224 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.076 10.516 -0.712 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.849 9.895 -2.335 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -4.205 10.319 -2.892 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.561 10.767 -1.235 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -2.483 12.272 -2.875 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.185 12.679 -2.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.590 14.060 -1.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.876 12.698 -0.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.290 13.099 -0.798 1.00 0.00 H new ATOM 373 N CYS A 64 -1.141 6.015 -2.219 1.00 0.00 N ATOM 374 CA CYS A 64 -0.480 5.463 -3.402 1.00 0.00 C ATOM 375 C CYS A 64 -1.517 4.909 -4.387 1.00 0.00 C ATOM 376 O CYS A 64 -2.715 4.934 -4.093 1.00 0.00 O ATOM 377 CB CYS A 64 0.540 4.421 -2.947 1.00 0.00 C ATOM 378 SG CYS A 64 -0.331 2.966 -2.375 1.00 0.00 S ATOM 0 H CYS A 64 -1.771 5.356 -1.761 1.00 0.00 H new ATOM 0 HA CYS A 64 0.057 6.241 -3.944 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.206 4.162 -3.770 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.162 4.826 -2.149 1.00 0.00 H new ATOM 382 N SER A 65 -1.079 4.346 -5.513 1.00 0.00 N ATOM 383 CA SER A 65 -1.940 4.030 -6.641 1.00 0.00 C ATOM 384 C SER A 65 -1.793 2.588 -7.101 1.00 0.00 C ATOM 385 O SER A 65 -2.048 2.275 -8.263 1.00 0.00 O ATOM 386 CB SER A 65 -1.611 5.004 -7.784 1.00 0.00 C ATOM 387 OG SER A 65 -1.425 6.328 -7.309 1.00 0.00 O ATOM 0 H SER A 65 -0.102 4.095 -5.664 1.00 0.00 H new ATOM 0 HA SER A 65 -2.979 4.142 -6.330 1.00 0.00 H new ATOM 0 HB2 SER A 65 -0.709 4.671 -8.297 1.00 0.00 H new ATOM 0 HB3 SER A 65 -2.418 4.990 -8.517 1.00 0.00 H new ATOM 0 HG SER A 65 -0.509 6.430 -6.976 1.00 0.00 H new ATOM 392 N CYS A 66 -1.431 1.712 -6.162 1.00 0.00 N ATOM 393 CA CYS A 66 -1.477 0.265 -6.340 1.00 0.00 C ATOM 394 C CYS A 66 -2.435 -0.338 -5.332 1.00 0.00 C ATOM 395 O CYS A 66 -3.405 -1.011 -5.671 1.00 0.00 O ATOM 396 CB CYS A 66 -0.091 -0.397 -6.276 1.00 0.00 C ATOM 397 SG CYS A 66 1.124 0.492 -5.270 1.00 0.00 S ATOM 0 H CYS A 66 -1.093 1.996 -5.243 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.843 0.066 -7.347 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -0.203 -1.406 -5.879 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.298 -0.494 -7.290 1.00 0.00 H new ATOM 401 N CYS A 67 -2.190 -0.047 -4.060 1.00 0.00 N ATOM 402 CA CYS A 67 -2.885 -0.674 -2.945 1.00 0.00 C ATOM 403 C CYS A 67 -4.363 -0.275 -2.789 1.00 0.00 C ATOM 404 O CYS A 67 -4.913 -0.424 -1.697 1.00 0.00 O ATOM 405 CB CYS A 67 -2.116 -0.391 -1.651 1.00 0.00 C ATOM 406 SG CYS A 67 -0.440 -0.991 -1.704 1.00 0.00 S ATOM 0 H CYS A 67 -1.494 0.640 -3.771 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.908 -1.741 -3.165 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -2.108 0.683 -1.465 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.638 -0.855 -0.814 1.00 0.00 H new ATOM 410 N GLN A 68 -5.033 0.167 -3.851 1.00 0.00 N ATOM 411 CA GLN A 68 -6.385 0.702 -3.800 1.00 0.00 C ATOM 412 C GLN A 68 -7.427 -0.405 -4.006 1.00 0.00 C ATOM 413 O GLN A 68 -7.543 -1.336 -3.199 1.00 0.00 O ATOM 414 CB GLN A 68 -6.518 1.815 -4.851 1.00 0.00 C ATOM 415 CG GLN A 68 -5.581 3.005 -4.576 1.00 0.00 C ATOM 416 CD GLN A 68 -5.913 4.222 -5.441 1.00 0.00 C ATOM 417 OE1 GLN A 68 -6.876 4.228 -6.197 1.00 0.00 O ATOM 418 NE2 GLN A 68 -5.129 5.280 -5.338 1.00 0.00 N ATOM 0 H GLN A 68 -4.638 0.161 -4.792 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.574 1.124 -2.813 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -6.300 1.406 -5.837 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -7.549 2.167 -4.873 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.649 3.281 -3.524 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -4.550 2.702 -4.760 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.330 5.263 -4.705 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -5.323 6.114 -5.892 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 4.582 -0.926 1.730 1.00 0.00 CD HETATM 427 CD CD A 70 2.751 2.161 0.310 1.00 0.00 CD HETATM 428 CD CD A 71 0.596 -0.955 0.577 1.00 0.00 CD HETATM 429 CD CD A 72 0.890 0.836 -2.801 1.00 0.00 CD