USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 109 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 180:sc= 0 USER MOD Set 1.2: A 49 CYS SG : rot -7:sc= 0.219 USER MOD Set 1.3: A 51 CYS SG : rot 180:sc= 0.215 USER MOD Set 2.1: A 35 CYS SG : rot 47:sc= -0.048 USER MOD Set 2.2: A 45 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -56:sc= 0.00135 USER MOD Single : A 37 CYS SG : rot 180:sc= -0.0822 USER MOD Single : A 42 CYS SG : rot 180:sc= -0.0128 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 CYS SG : rot -20:sc= 0.0328 USER MOD Single : A 67 CYS SG : rot -3:sc= -0.0716 USER MOD ----------------------------------------------------------------- ATOM 44 N CYS A 35 -7.748 5.405 8.556 1.00 0.30 N ATOM 45 CA CYS A 35 -6.304 5.343 8.747 1.00 22.30 C ATOM 46 C CYS A 35 -5.683 6.734 8.662 1.00 10.13 C ATOM 47 O CYS A 35 -6.390 7.735 8.539 1.00 63.43 O ATOM 48 CB CYS A 35 -5.670 4.425 7.701 1.00 50.51 C ATOM 49 SG CYS A 35 -6.495 4.465 6.077 1.00 35.23 S ATOM 0 HA CYS A 35 -6.111 4.939 9.741 1.00 22.30 H new ATOM 0 HB2 CYS A 35 -4.625 4.706 7.572 1.00 50.51 H new ATOM 0 HB3 CYS A 35 -5.681 3.402 8.077 1.00 50.51 H new ATOM 0 HG CYS A 35 -6.699 5.699 5.724 1.00 35.23 H new ATOM 54 N SER A 36 -4.357 6.790 8.727 1.00 12.41 N ATOM 55 CA SER A 36 -3.640 8.058 8.662 1.00 11.23 C ATOM 56 C SER A 36 -2.827 8.155 7.375 1.00 50.40 C ATOM 57 O SER A 36 -1.867 8.924 7.290 1.00 2.23 O ATOM 58 CB SER A 36 -2.720 8.212 9.874 1.00 22.55 C ATOM 59 OG SER A 36 -2.493 9.578 10.172 1.00 2.40 O ATOM 0 H SER A 36 -3.757 5.971 8.825 1.00 12.41 H new ATOM 0 HA SER A 36 -4.374 8.864 8.670 1.00 11.23 H new ATOM 0 HB2 SER A 36 -3.165 7.717 10.737 1.00 22.55 H new ATOM 0 HB3 SER A 36 -1.769 7.717 9.678 1.00 22.55 H new ATOM 0 HG SER A 36 -2.127 10.029 9.382 1.00 2.40 H new ATOM 65 N CYS A 37 -3.215 7.370 6.376 1.00 15.42 N ATOM 66 CA CYS A 37 -2.521 7.366 5.093 1.00 75.42 C ATOM 67 C CYS A 37 -3.514 7.488 3.939 1.00 2.24 C ATOM 68 O CYS A 37 -3.258 8.188 2.958 1.00 4.43 O ATOM 69 CB CYS A 37 -1.699 6.084 4.939 1.00 51.53 C ATOM 70 SG CYS A 37 -2.134 4.775 6.127 1.00 0.23 S ATOM 0 H CYS A 37 -4.006 6.728 6.430 1.00 15.42 H new ATOM 0 HA CYS A 37 -1.851 8.225 5.066 1.00 75.42 H new ATOM 0 HB2 CYS A 37 -1.831 5.700 3.927 1.00 51.53 H new ATOM 0 HB3 CYS A 37 -0.642 6.327 5.053 1.00 51.53 H new ATOM 0 HG CYS A 37 -1.387 3.732 5.916 1.00 0.23 H new ATOM 75 N CYS A 38 -4.645 6.804 4.064 1.00 70.03 N ATOM 76 CA CYS A 38 -5.676 6.835 3.032 1.00 22.21 C ATOM 77 C CYS A 38 -6.946 7.503 3.553 1.00 33.43 C ATOM 78 O CYS A 38 -7.225 7.513 4.752 1.00 4.14 O ATOM 79 CB CYS A 38 -5.991 5.417 2.555 1.00 44.22 C ATOM 80 SG CYS A 38 -4.520 4.419 2.160 1.00 21.51 S ATOM 0 H CYS A 38 -4.872 6.221 4.870 1.00 70.03 H new ATOM 0 HA CYS A 38 -5.298 7.418 2.192 1.00 22.21 H new ATOM 0 HB2 CYS A 38 -6.567 4.906 3.326 1.00 44.22 H new ATOM 0 HB3 CYS A 38 -6.625 5.476 1.670 1.00 44.22 H new ATOM 0 HG CYS A 38 -4.891 3.236 1.768 1.00 21.51 H new ATOM 85 N PRO A 39 -7.733 8.075 2.630 1.00 22.11 N ATOM 86 CA PRO A 39 -8.986 8.756 2.972 1.00 72.32 C ATOM 87 C PRO A 39 -10.066 7.783 3.433 1.00 51.31 C ATOM 88 O PRO A 39 -9.820 6.584 3.566 1.00 5.55 O ATOM 89 CB PRO A 39 -9.396 9.424 1.658 1.00 63.34 C ATOM 90 CG PRO A 39 -8.753 8.600 0.596 1.00 31.12 C ATOM 91 CD PRO A 39 -7.461 8.102 1.184 1.00 11.32 C ATOM 0 HA PRO A 39 -8.858 9.454 3.800 1.00 72.32 H new ATOM 0 HB2 PRO A 39 -10.480 9.441 1.544 1.00 63.34 H new ATOM 0 HB3 PRO A 39 -9.055 10.459 1.617 1.00 63.34 H new ATOM 0 HG2 PRO A 39 -9.395 7.769 0.304 1.00 31.12 H new ATOM 0 HG3 PRO A 39 -8.571 9.192 -0.301 1.00 31.12 H new ATOM 0 HD2 PRO A 39 -7.202 7.113 0.805 1.00 11.32 H new ATOM 0 HD3 PRO A 39 -6.629 8.764 0.944 1.00 11.32 H new ATOM 99 N ALA A 40 -11.263 8.307 3.677 1.00 3.10 N ATOM 100 CA ALA A 40 -12.381 7.485 4.121 1.00 21.04 C ATOM 101 C ALA A 40 -13.245 7.049 2.942 1.00 34.00 C ATOM 102 O ALA A 40 -14.426 6.744 3.106 1.00 12.12 O ATOM 103 CB ALA A 40 -13.220 8.241 5.141 1.00 15.11 C ATOM 0 H ALA A 40 -11.483 9.298 3.574 1.00 3.10 H new ATOM 0 HA ALA A 40 -11.976 6.589 4.592 1.00 21.04 H new ATOM 0 HB1 ALA A 40 -14.052 7.615 5.464 1.00 15.11 H new ATOM 0 HB2 ALA A 40 -12.603 8.497 6.002 1.00 15.11 H new ATOM 0 HB3 ALA A 40 -13.607 9.154 4.689 1.00 15.11 H new ATOM 109 N GLU A 41 -12.649 7.025 1.754 1.00 60.40 N ATOM 110 CA GLU A 41 -13.366 6.627 0.548 1.00 72.10 C ATOM 111 C GLU A 41 -12.509 5.707 -0.317 1.00 73.02 C ATOM 112 O GLU A 41 -12.865 5.393 -1.453 1.00 20.13 O ATOM 113 CB GLU A 41 -13.779 7.862 -0.256 1.00 23.31 C ATOM 114 CG GLU A 41 -14.654 8.830 0.523 1.00 32.24 C ATOM 115 CD GLU A 41 -16.121 8.446 0.489 1.00 12.24 C ATOM 116 OE1 GLU A 41 -16.719 8.480 -0.607 1.00 42.15 O ATOM 117 OE2 GLU A 41 -16.670 8.112 1.560 1.00 32.44 O ATOM 0 H GLU A 41 -11.672 7.276 1.601 1.00 60.40 H new ATOM 0 HA GLU A 41 -14.260 6.082 0.851 1.00 72.10 H new ATOM 0 HB2 GLU A 41 -12.883 8.384 -0.590 1.00 23.31 H new ATOM 0 HB3 GLU A 41 -14.313 7.541 -1.150 1.00 23.31 H new ATOM 0 HG2 GLU A 41 -14.316 8.867 1.559 1.00 32.24 H new ATOM 0 HG3 GLU A 41 -14.535 9.833 0.113 1.00 32.24 H new ATOM 124 N CYS A 42 -11.374 5.279 0.228 1.00 73.14 N ATOM 125 CA CYS A 42 -10.465 4.397 -0.492 1.00 4.44 C ATOM 126 C CYS A 42 -11.159 3.092 -0.872 1.00 15.22 C ATOM 127 O CYS A 42 -11.947 2.549 -0.098 1.00 15.11 O ATOM 128 CB CYS A 42 -9.229 4.099 0.360 1.00 52.30 C ATOM 129 SG CYS A 42 -7.916 3.196 -0.523 1.00 11.02 S ATOM 0 H CYS A 42 -11.063 5.530 1.167 1.00 73.14 H new ATOM 0 HA CYS A 42 -10.156 4.904 -1.406 1.00 4.44 H new ATOM 0 HB2 CYS A 42 -8.822 5.039 0.731 1.00 52.30 H new ATOM 0 HB3 CYS A 42 -9.533 3.517 1.230 1.00 52.30 H new ATOM 0 HG CYS A 42 -6.913 2.994 0.279 1.00 11.02 H new ATOM 134 N GLU A 43 -10.862 2.597 -2.069 1.00 72.13 N ATOM 135 CA GLU A 43 -11.458 1.357 -2.551 1.00 0.31 C ATOM 136 C GLU A 43 -10.776 0.145 -1.923 1.00 30.14 C ATOM 137 O GLU A 43 -11.434 -0.825 -1.545 1.00 70.34 O ATOM 138 CB GLU A 43 -11.361 1.279 -4.077 1.00 3.13 C ATOM 139 CG GLU A 43 -9.935 1.317 -4.598 1.00 64.22 C ATOM 140 CD GLU A 43 -9.844 1.880 -6.004 1.00 42.23 C ATOM 141 OE1 GLU A 43 -9.690 3.112 -6.140 1.00 65.15 O ATOM 142 OE2 GLU A 43 -9.924 1.089 -6.966 1.00 41.53 O ATOM 0 H GLU A 43 -10.213 3.035 -2.722 1.00 72.13 H new ATOM 0 HA GLU A 43 -12.508 1.351 -2.260 1.00 0.31 H new ATOM 0 HB2 GLU A 43 -11.839 0.360 -4.417 1.00 3.13 H new ATOM 0 HB3 GLU A 43 -11.920 2.108 -4.511 1.00 3.13 H new ATOM 0 HG2 GLU A 43 -9.323 1.921 -3.928 1.00 64.22 H new ATOM 0 HG3 GLU A 43 -9.521 0.309 -4.586 1.00 64.22 H new ATOM 149 N LYS A 44 -9.453 0.207 -1.818 1.00 75.53 N ATOM 150 CA LYS A 44 -8.679 -0.884 -1.236 1.00 25.34 C ATOM 151 C LYS A 44 -9.066 -1.107 0.222 1.00 22.21 C ATOM 152 O LYS A 44 -9.083 -2.241 0.704 1.00 53.30 O ATOM 153 CB LYS A 44 -7.183 -0.585 -1.338 1.00 23.12 C ATOM 154 CG LYS A 44 -6.584 -0.931 -2.690 1.00 10.12 C ATOM 155 CD LYS A 44 -6.291 -2.418 -2.807 1.00 1.22 C ATOM 156 CE LYS A 44 -5.162 -2.838 -1.880 1.00 75.33 C ATOM 157 NZ LYS A 44 -4.510 -4.097 -2.335 1.00 64.20 N ATOM 0 H LYS A 44 -8.894 1.002 -2.128 1.00 75.53 H new ATOM 0 HA LYS A 44 -8.900 -1.793 -1.795 1.00 25.34 H new ATOM 0 HB2 LYS A 44 -7.018 0.474 -1.137 1.00 23.12 H new ATOM 0 HB3 LYS A 44 -6.656 -1.142 -0.563 1.00 23.12 H new ATOM 0 HG2 LYS A 44 -7.272 -0.632 -3.481 1.00 10.12 H new ATOM 0 HG3 LYS A 44 -5.664 -0.365 -2.837 1.00 10.12 H new ATOM 0 HD2 LYS A 44 -7.190 -2.987 -2.568 1.00 1.22 H new ATOM 0 HD3 LYS A 44 -6.026 -2.658 -3.837 1.00 1.22 H new ATOM 0 HE2 LYS A 44 -4.419 -2.042 -1.829 1.00 75.33 H new ATOM 0 HE3 LYS A 44 -5.552 -2.975 -0.871 1.00 75.33 H new ATOM 0 HZ1 LYS A 44 -3.746 -4.350 -1.677 1.00 64.20 H new ATOM 0 HZ2 LYS A 44 -5.213 -4.863 -2.360 1.00 64.20 H new ATOM 0 HZ3 LYS A 44 -4.115 -3.959 -3.287 1.00 64.20 H new ATOM 171 N CYS A 45 -9.376 -0.021 0.921 1.00 34.43 N ATOM 172 CA CYS A 45 -9.765 -0.099 2.324 1.00 52.00 C ATOM 173 C CYS A 45 -11.282 -0.174 2.466 1.00 53.00 C ATOM 174 O CYS A 45 -11.832 0.123 3.525 1.00 73.14 O ATOM 175 CB CYS A 45 -9.230 1.114 3.090 1.00 24.34 C ATOM 176 SG CYS A 45 -7.436 1.061 3.404 1.00 41.31 S ATOM 0 H CYS A 45 -9.365 0.925 0.539 1.00 34.43 H new ATOM 0 HA CYS A 45 -9.334 -1.007 2.745 1.00 52.00 H new ATOM 0 HB2 CYS A 45 -9.463 2.018 2.527 1.00 24.34 H new ATOM 0 HB3 CYS A 45 -9.753 1.188 4.043 1.00 24.34 H new ATOM 0 HG CYS A 45 -7.078 2.128 4.054 1.00 41.31 H new ATOM 181 N ALA A 46 -11.952 -0.575 1.390 1.00 51.12 N ATOM 182 CA ALA A 46 -13.405 -0.692 1.395 1.00 1.25 C ATOM 183 C ALA A 46 -13.856 -1.895 2.216 1.00 62.51 C ATOM 184 O ALA A 46 -14.731 -1.781 3.074 1.00 73.31 O ATOM 185 CB ALA A 46 -13.931 -0.794 -0.029 1.00 52.33 C ATOM 0 H ALA A 46 -11.512 -0.824 0.504 1.00 51.12 H new ATOM 0 HA ALA A 46 -13.816 0.205 1.859 1.00 1.25 H new ATOM 0 HB1 ALA A 46 -15.017 -0.881 -0.010 1.00 52.33 H new ATOM 0 HB2 ALA A 46 -13.648 0.099 -0.586 1.00 52.33 H new ATOM 0 HB3 ALA A 46 -13.505 -1.673 -0.512 1.00 52.33 H new ATOM 191 N LYS A 47 -13.253 -3.048 1.948 1.00 74.23 N ATOM 192 CA LYS A 47 -13.592 -4.273 2.661 1.00 74.12 C ATOM 193 C LYS A 47 -12.927 -4.305 4.034 1.00 43.53 C ATOM 194 O LYS A 47 -13.546 -4.697 5.024 1.00 31.12 O ATOM 195 CB LYS A 47 -13.163 -5.497 1.847 1.00 3.31 C ATOM 196 CG LYS A 47 -14.107 -5.830 0.706 1.00 4.15 C ATOM 197 CD LYS A 47 -13.451 -6.749 -0.311 1.00 2.34 C ATOM 198 CE LYS A 47 -12.594 -5.969 -1.295 1.00 74.03 C ATOM 199 NZ LYS A 47 -12.033 -6.847 -2.360 1.00 41.33 N ATOM 0 H LYS A 47 -12.526 -3.159 1.241 1.00 74.23 H new ATOM 0 HA LYS A 47 -14.673 -4.296 2.799 1.00 74.12 H new ATOM 0 HB2 LYS A 47 -12.166 -5.323 1.443 1.00 3.31 H new ATOM 0 HB3 LYS A 47 -13.092 -6.358 2.512 1.00 3.31 H new ATOM 0 HG2 LYS A 47 -15.004 -6.306 1.102 1.00 4.15 H new ATOM 0 HG3 LYS A 47 -14.424 -4.910 0.215 1.00 4.15 H new ATOM 0 HD2 LYS A 47 -12.835 -7.485 0.206 1.00 2.34 H new ATOM 0 HD3 LYS A 47 -14.219 -7.301 -0.853 1.00 2.34 H new ATOM 0 HE2 LYS A 47 -13.192 -5.181 -1.752 1.00 74.03 H new ATOM 0 HE3 LYS A 47 -11.779 -5.481 -0.760 1.00 74.03 H new ATOM 0 HZ1 LYS A 47 -11.455 -6.278 -3.011 1.00 41.33 H new ATOM 0 HZ2 LYS A 47 -11.442 -7.584 -1.926 1.00 41.33 H new ATOM 0 HZ3 LYS A 47 -12.810 -7.293 -2.888 1.00 41.33 H new ATOM 213 N ASP A 48 -11.667 -3.888 4.086 1.00 33.54 N ATOM 214 CA ASP A 48 -10.920 -3.866 5.338 1.00 12.12 C ATOM 215 C ASP A 48 -9.601 -3.118 5.172 1.00 40.11 C ATOM 216 O ASP A 48 -9.051 -3.046 4.071 1.00 72.22 O ATOM 217 CB ASP A 48 -10.655 -5.292 5.824 1.00 65.42 C ATOM 218 CG ASP A 48 -10.219 -6.214 4.702 1.00 32.25 C ATOM 219 OD1 ASP A 48 -11.102 -6.739 3.991 1.00 1.34 O ATOM 220 OD2 ASP A 48 -8.997 -6.410 4.535 1.00 35.14 O ATOM 0 H ASP A 48 -11.141 -3.561 3.276 1.00 33.54 H new ATOM 0 HA ASP A 48 -11.521 -3.343 6.082 1.00 12.12 H new ATOM 0 HB2 ASP A 48 -9.885 -5.273 6.595 1.00 65.42 H new ATOM 0 HB3 ASP A 48 -11.559 -5.689 6.286 1.00 65.42 H new ATOM 225 N CYS A 49 -9.100 -2.562 6.269 1.00 72.33 N ATOM 226 CA CYS A 49 -7.846 -1.818 6.245 1.00 43.12 C ATOM 227 C CYS A 49 -6.678 -2.732 5.887 1.00 4.12 C ATOM 228 O CYS A 49 -6.168 -3.467 6.733 1.00 24.05 O ATOM 229 CB CYS A 49 -7.594 -1.158 7.602 1.00 1.43 C ATOM 230 SG CYS A 49 -6.284 0.107 7.581 1.00 21.31 S ATOM 0 H CYS A 49 -9.543 -2.612 7.186 1.00 72.33 H new ATOM 0 HA CYS A 49 -7.926 -1.044 5.482 1.00 43.12 H new ATOM 0 HB2 CYS A 49 -8.520 -0.701 7.949 1.00 1.43 H new ATOM 0 HB3 CYS A 49 -7.328 -1.929 8.325 1.00 1.43 H new ATOM 0 HG CYS A 49 -5.693 0.100 6.423 1.00 21.31 H new ATOM 235 N VAL A 50 -6.258 -2.682 4.627 1.00 71.45 N ATOM 236 CA VAL A 50 -5.149 -3.504 4.157 1.00 74.33 C ATOM 237 C VAL A 50 -3.826 -2.754 4.262 1.00 3.10 C ATOM 238 O VAL A 50 -2.988 -2.820 3.361 1.00 22.54 O ATOM 239 CB VAL A 50 -5.359 -3.948 2.697 1.00 74.33 C ATOM 240 CG1 VAL A 50 -6.628 -4.778 2.570 1.00 3.10 C ATOM 241 CG2 VAL A 50 -5.406 -2.741 1.774 1.00 72.43 C ATOM 0 H VAL A 50 -6.669 -2.081 3.913 1.00 71.45 H new ATOM 0 HA VAL A 50 -5.116 -4.386 4.797 1.00 74.33 H new ATOM 0 HB VAL A 50 -4.515 -4.570 2.399 1.00 74.33 H new ATOM 0 HG11 VAL A 50 -6.761 -5.083 1.532 1.00 3.10 H new ATOM 0 HG12 VAL A 50 -6.549 -5.663 3.201 1.00 3.10 H new ATOM 0 HG13 VAL A 50 -7.485 -4.183 2.886 1.00 3.10 H new ATOM 0 HG21 VAL A 50 -5.555 -3.074 0.747 1.00 72.43 H new ATOM 0 HG22 VAL A 50 -6.230 -2.090 2.068 1.00 72.43 H new ATOM 0 HG23 VAL A 50 -4.467 -2.192 1.845 1.00 72.43 H new ATOM 251 N CYS A 51 -3.643 -2.040 5.368 1.00 63.11 N ATOM 252 CA CYS A 51 -2.421 -1.277 5.593 1.00 41.45 C ATOM 253 C CYS A 51 -1.680 -1.787 6.825 1.00 70.41 C ATOM 254 O CYS A 51 -1.569 -1.088 7.832 1.00 44.11 O ATOM 255 CB CYS A 51 -2.747 0.209 5.759 1.00 41.33 C ATOM 256 SG CYS A 51 -4.031 0.820 4.622 1.00 44.50 S ATOM 0 H CYS A 51 -4.326 -1.974 6.123 1.00 63.11 H new ATOM 0 HA CYS A 51 -1.776 -1.406 4.724 1.00 41.45 H new ATOM 0 HB2 CYS A 51 -3.071 0.387 6.785 1.00 41.33 H new ATOM 0 HB3 CYS A 51 -1.837 0.789 5.607 1.00 41.33 H new ATOM 0 HG CYS A 51 -4.238 2.085 4.841 1.00 44.50 H new ATOM 440 N CYS A 66 0.666 0.560 -0.128 1.00 0.43 N ATOM 441 CA CYS A 66 0.010 -0.716 -0.388 1.00 41.23 C ATOM 442 C CYS A 66 -1.343 -0.503 -1.064 1.00 63.32 C ATOM 443 O CYS A 66 -2.159 -1.421 -1.144 1.00 40.32 O ATOM 444 CB CYS A 66 -0.176 -1.493 0.916 1.00 61.33 C ATOM 445 SG CYS A 66 -0.346 -0.440 2.393 1.00 50.11 S ATOM 0 HA CYS A 66 0.646 -1.294 -1.059 1.00 41.23 H new ATOM 0 HB2 CYS A 66 -1.062 -2.122 0.828 1.00 61.33 H new ATOM 0 HB3 CYS A 66 0.676 -2.159 1.054 1.00 61.33 H new ATOM 0 HG CYS A 66 0.129 0.743 2.139 1.00 50.11 H new ATOM 450 N CYS A 67 -1.571 0.713 -1.548 1.00 45.22 N ATOM 451 CA CYS A 67 -2.823 1.046 -2.217 1.00 44.23 C ATOM 452 C CYS A 67 -2.590 2.063 -3.331 1.00 3.23 C ATOM 453 O CYS A 67 -2.269 3.221 -3.070 1.00 14.41 O ATOM 454 CB CYS A 67 -3.831 1.600 -1.209 1.00 72.01 C ATOM 455 SG CYS A 67 -4.289 0.427 0.107 1.00 2.32 S ATOM 0 H CYS A 67 -0.906 1.484 -1.490 1.00 45.22 H new ATOM 0 HA CYS A 67 -3.224 0.134 -2.659 1.00 44.23 H new ATOM 0 HB2 CYS A 67 -3.415 2.498 -0.752 1.00 72.01 H new ATOM 0 HB3 CYS A 67 -4.733 1.902 -1.742 1.00 72.01 H new ATOM 0 HG CYS A 67 -3.703 -0.714 -0.105 1.00 2.32 H new