USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=11 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 49 CYS SG : rot -6:sc= 0.132 USER MOD Set 1.2: A 51 CYS SG : rot 180:sc= 0.133 USER MOD Set 2.1: A 35 CYS SG : rot 46:sc= -0.14 USER MOD Set 2.2: A 45 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 CYS SG : rot 180:sc= -0.0706 USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -145:sc= -0.297 (180deg=-1.62!) USER MOD Single : A 66 CYS SG : rot -17:sc= -0.287 USER MOD Single : A 67 CYS SG : rot 3:sc= -0.0283 USER MOD ----------------------------------------------------------------- ATOM 44 N CYS A 35 -7.432 5.715 8.238 1.00 74.10 N ATOM 45 CA CYS A 35 -5.975 5.716 8.274 1.00 62.24 C ATOM 46 C CYS A 35 -5.427 7.126 8.067 1.00 2.21 C ATOM 47 O CYS A 35 -6.185 8.091 7.987 1.00 62.20 O ATOM 48 CB CYS A 35 -5.416 4.778 7.203 1.00 73.55 C ATOM 49 SG CYS A 35 -6.421 4.702 5.684 1.00 41.12 S ATOM 0 HA CYS A 35 -5.661 5.363 9.256 1.00 62.24 H new ATOM 0 HB2 CYS A 35 -4.408 5.100 6.943 1.00 73.55 H new ATOM 0 HB3 CYS A 35 -5.332 3.775 7.621 1.00 73.55 H new ATOM 0 HG CYS A 35 -6.741 5.907 5.315 1.00 41.12 H new ATOM 54 N SER A 36 -4.105 7.234 7.982 1.00 42.04 N ATOM 55 CA SER A 36 -3.455 8.525 7.787 1.00 25.12 C ATOM 56 C SER A 36 -2.791 8.598 6.416 1.00 61.24 C ATOM 57 O SER A 36 -1.830 9.342 6.216 1.00 2.04 O ATOM 58 CB SER A 36 -2.414 8.765 8.882 1.00 23.25 C ATOM 59 OG SER A 36 -2.963 8.529 10.168 1.00 4.13 O ATOM 0 H SER A 36 -3.463 6.444 8.045 1.00 42.04 H new ATOM 0 HA SER A 36 -4.219 9.301 7.843 1.00 25.12 H new ATOM 0 HB2 SER A 36 -1.557 8.110 8.723 1.00 23.25 H new ATOM 0 HB3 SER A 36 -2.048 9.790 8.822 1.00 23.25 H new ATOM 0 HG SER A 36 -2.278 8.687 10.850 1.00 4.13 H new ATOM 65 N CYS A 37 -3.311 7.821 5.472 1.00 60.42 N ATOM 66 CA CYS A 37 -2.771 7.794 4.117 1.00 43.30 C ATOM 67 C CYS A 37 -3.893 7.809 3.084 1.00 51.51 C ATOM 68 O CYS A 37 -3.807 8.500 2.068 1.00 44.33 O ATOM 69 CB CYS A 37 -1.895 6.556 3.919 1.00 31.30 C ATOM 70 SG CYS A 37 -2.115 5.277 5.197 1.00 53.53 S ATOM 0 H CYS A 37 -4.107 7.201 5.620 1.00 60.42 H new ATOM 0 HA CYS A 37 -2.162 8.687 3.977 1.00 43.30 H new ATOM 0 HB2 CYS A 37 -2.114 6.121 2.944 1.00 31.30 H new ATOM 0 HB3 CYS A 37 -0.849 6.863 3.904 1.00 31.30 H new ATOM 0 HG CYS A 37 -1.334 4.270 4.942 1.00 53.53 H new ATOM 75 N CYS A 38 -4.945 7.042 3.351 1.00 64.13 N ATOM 76 CA CYS A 38 -6.085 6.966 2.445 1.00 71.41 C ATOM 77 C CYS A 38 -7.320 7.608 3.069 1.00 3.34 C ATOM 78 O CYS A 38 -7.462 7.681 4.291 1.00 13.32 O ATOM 79 CB CYS A 38 -6.381 5.508 2.087 1.00 14.53 C ATOM 80 SG CYS A 38 -4.916 4.558 1.566 1.00 11.01 S ATOM 0 H CYS A 38 -5.032 6.464 4.187 1.00 64.13 H new ATOM 0 HA CYS A 38 -5.833 7.513 1.537 1.00 71.41 H new ATOM 0 HB2 CYS A 38 -6.831 5.017 2.950 1.00 14.53 H new ATOM 0 HB3 CYS A 38 -7.120 5.485 1.286 1.00 14.53 H new ATOM 0 HG CYS A 38 -5.267 3.338 1.287 1.00 11.01 H new ATOM 85 N PRO A 39 -8.236 8.085 2.214 1.00 3.24 N ATOM 86 CA PRO A 39 -9.476 8.729 2.658 1.00 60.12 C ATOM 87 C PRO A 39 -10.445 7.741 3.298 1.00 62.54 C ATOM 88 O PRO A 39 -10.125 6.565 3.468 1.00 23.21 O ATOM 89 CB PRO A 39 -10.065 9.294 1.364 1.00 1.23 C ATOM 90 CG PRO A 39 -9.506 8.434 0.284 1.00 35.51 C ATOM 91 CD PRO A 39 -8.132 8.033 0.746 1.00 1.13 C ATOM 0 HA PRO A 39 -9.292 9.483 3.423 1.00 60.12 H new ATOM 0 HB2 PRO A 39 -11.154 9.256 1.376 1.00 1.23 H new ATOM 0 HB3 PRO A 39 -9.784 10.338 1.224 1.00 1.23 H new ATOM 0 HG2 PRO A 39 -10.133 7.558 0.118 1.00 35.51 H new ATOM 0 HG3 PRO A 39 -9.458 8.975 -0.661 1.00 35.51 H new ATOM 0 HD2 PRO A 39 -7.866 7.035 0.397 1.00 1.13 H new ATOM 0 HD3 PRO A 39 -7.368 8.715 0.373 1.00 1.13 H new ATOM 99 N ALA A 40 -11.631 8.226 3.650 1.00 20.41 N ATOM 100 CA ALA A 40 -12.648 7.384 4.268 1.00 62.41 C ATOM 101 C ALA A 40 -13.619 6.841 3.226 1.00 61.45 C ATOM 102 O ALA A 40 -14.756 6.496 3.545 1.00 53.20 O ATOM 103 CB ALA A 40 -13.400 8.164 5.337 1.00 64.42 C ATOM 0 H ALA A 40 -11.911 9.198 3.518 1.00 20.41 H new ATOM 0 HA ALA A 40 -12.147 6.536 4.736 1.00 62.41 H new ATOM 0 HB1 ALA A 40 -14.156 7.523 5.790 1.00 64.42 H new ATOM 0 HB2 ALA A 40 -12.701 8.498 6.103 1.00 64.42 H new ATOM 0 HB3 ALA A 40 -13.882 9.030 4.884 1.00 64.42 H new ATOM 109 N GLU A 41 -13.162 6.767 1.979 1.00 14.11 N ATOM 110 CA GLU A 41 -13.993 6.267 0.891 1.00 64.23 C ATOM 111 C GLU A 41 -13.193 5.341 -0.022 1.00 0.51 C ATOM 112 O GLU A 41 -13.661 4.948 -1.091 1.00 24.54 O ATOM 113 CB GLU A 41 -14.564 7.431 0.079 1.00 5.22 C ATOM 114 CG GLU A 41 -15.213 8.508 0.933 1.00 22.41 C ATOM 115 CD GLU A 41 -15.582 9.743 0.135 1.00 71.11 C ATOM 116 OE1 GLU A 41 -14.665 10.391 -0.412 1.00 40.12 O ATOM 117 OE2 GLU A 41 -16.787 10.060 0.056 1.00 11.32 O ATOM 0 H GLU A 41 -12.222 7.047 1.698 1.00 14.11 H new ATOM 0 HA GLU A 41 -14.815 5.700 1.327 1.00 64.23 H new ATOM 0 HB2 GLU A 41 -13.764 7.879 -0.510 1.00 5.22 H new ATOM 0 HB3 GLU A 41 -15.301 7.045 -0.626 1.00 5.22 H new ATOM 0 HG2 GLU A 41 -16.109 8.103 1.403 1.00 22.41 H new ATOM 0 HG3 GLU A 41 -14.532 8.789 1.736 1.00 22.41 H new ATOM 124 N CYS A 42 -11.984 4.997 0.407 1.00 1.12 N ATOM 125 CA CYS A 42 -11.116 4.120 -0.370 1.00 71.20 C ATOM 126 C CYS A 42 -11.779 2.764 -0.598 1.00 23.11 C ATOM 127 O CYS A 42 -12.481 2.251 0.274 1.00 63.15 O ATOM 128 CB CYS A 42 -9.776 3.931 0.343 1.00 62.12 C ATOM 129 SG CYS A 42 -8.530 3.039 -0.642 1.00 10.20 S ATOM 0 H CYS A 42 -11.582 5.313 1.290 1.00 1.12 H new ATOM 0 HA CYS A 42 -10.941 4.588 -1.339 1.00 71.20 H new ATOM 0 HB2 CYS A 42 -9.378 4.910 0.612 1.00 62.12 H new ATOM 0 HB3 CYS A 42 -9.945 3.389 1.273 1.00 62.12 H new ATOM 0 HG CYS A 42 -7.431 2.931 0.044 1.00 10.20 H new ATOM 134 N GLU A 43 -11.551 2.190 -1.775 1.00 41.51 N ATOM 135 CA GLU A 43 -12.126 0.895 -2.117 1.00 11.30 C ATOM 136 C GLU A 43 -11.322 -0.240 -1.490 1.00 72.24 C ATOM 137 O GLU A 43 -11.885 -1.175 -0.919 1.00 21.23 O ATOM 138 CB GLU A 43 -12.177 0.720 -3.636 1.00 22.14 C ATOM 139 CG GLU A 43 -13.117 1.691 -4.330 1.00 0.32 C ATOM 140 CD GLU A 43 -14.574 1.430 -3.999 1.00 41.40 C ATOM 141 OE1 GLU A 43 -15.069 2.005 -3.007 1.00 72.32 O ATOM 142 OE2 GLU A 43 -15.218 0.651 -4.731 1.00 34.32 O ATOM 0 H GLU A 43 -10.972 2.601 -2.507 1.00 41.51 H new ATOM 0 HA GLU A 43 -13.141 0.861 -1.720 1.00 11.30 H new ATOM 0 HB2 GLU A 43 -11.173 0.847 -4.042 1.00 22.14 H new ATOM 0 HB3 GLU A 43 -12.487 -0.299 -3.865 1.00 22.14 H new ATOM 0 HG2 GLU A 43 -12.859 2.710 -4.041 1.00 0.32 H new ATOM 0 HG3 GLU A 43 -12.975 1.620 -5.408 1.00 0.32 H new ATOM 149 N LYS A 44 -10.001 -0.153 -1.601 1.00 61.34 N ATOM 150 CA LYS A 44 -9.116 -1.171 -1.045 1.00 34.20 C ATOM 151 C LYS A 44 -9.326 -1.311 0.460 1.00 72.35 C ATOM 152 O LYS A 44 -9.210 -2.404 1.014 1.00 43.25 O ATOM 153 CB LYS A 44 -7.655 -0.821 -1.336 1.00 22.42 C ATOM 154 CG LYS A 44 -7.246 -1.070 -2.777 1.00 34.33 C ATOM 155 CD LYS A 44 -7.135 -2.555 -3.076 1.00 34.24 C ATOM 156 CE LYS A 44 -6.015 -3.203 -2.278 1.00 12.24 C ATOM 157 NZ LYS A 44 -5.769 -4.609 -2.704 1.00 75.34 N ATOM 0 H LYS A 44 -9.519 0.613 -2.071 1.00 61.34 H new ATOM 0 HA LYS A 44 -9.356 -2.123 -1.518 1.00 34.20 H new ATOM 0 HB2 LYS A 44 -7.487 0.229 -1.095 1.00 22.42 H new ATOM 0 HB3 LYS A 44 -7.012 -1.406 -0.678 1.00 22.42 H new ATOM 0 HG2 LYS A 44 -7.976 -0.617 -3.447 1.00 34.33 H new ATOM 0 HG3 LYS A 44 -6.289 -0.586 -2.974 1.00 34.33 H new ATOM 0 HD2 LYS A 44 -8.080 -3.046 -2.843 1.00 34.24 H new ATOM 0 HD3 LYS A 44 -6.955 -2.700 -4.141 1.00 34.24 H new ATOM 0 HE2 LYS A 44 -5.101 -2.622 -2.399 1.00 12.24 H new ATOM 0 HE3 LYS A 44 -6.267 -3.184 -1.218 1.00 12.24 H new ATOM 0 HZ1 LYS A 44 -4.998 -5.014 -2.135 1.00 75.34 H new ATOM 0 HZ2 LYS A 44 -6.634 -5.170 -2.565 1.00 75.34 H new ATOM 0 HZ3 LYS A 44 -5.503 -4.626 -3.709 1.00 75.34 H new ATOM 171 N CYS A 45 -9.638 -0.198 1.115 1.00 50.13 N ATOM 172 CA CYS A 45 -9.866 -0.196 2.556 1.00 0.21 C ATOM 173 C CYS A 45 -11.353 -0.326 2.872 1.00 60.45 C ATOM 174 O CYS A 45 -11.818 0.127 3.917 1.00 12.43 O ATOM 175 CB CYS A 45 -9.310 1.086 3.179 1.00 22.14 C ATOM 176 SG CYS A 45 -7.493 1.133 3.291 1.00 50.12 S ATOM 0 H CYS A 45 -9.739 0.715 0.671 1.00 50.13 H new ATOM 0 HA CYS A 45 -9.346 -1.054 2.982 1.00 0.21 H new ATOM 0 HB2 CYS A 45 -9.649 1.939 2.591 1.00 22.14 H new ATOM 0 HB3 CYS A 45 -9.728 1.202 4.179 1.00 22.14 H new ATOM 0 HG CYS A 45 -7.120 2.256 3.829 1.00 50.12 H new ATOM 181 N ALA A 46 -12.093 -0.949 1.960 1.00 22.14 N ATOM 182 CA ALA A 46 -13.526 -1.141 2.142 1.00 63.44 C ATOM 183 C ALA A 46 -13.810 -2.330 3.055 1.00 43.34 C ATOM 184 O ALA A 46 -14.588 -2.226 4.003 1.00 0.34 O ATOM 185 CB ALA A 46 -14.209 -1.333 0.796 1.00 13.12 C ATOM 0 H ALA A 46 -11.724 -1.329 1.088 1.00 22.14 H new ATOM 0 HA ALA A 46 -13.929 -0.247 2.617 1.00 63.44 H new ATOM 0 HB1 ALA A 46 -15.279 -1.475 0.948 1.00 13.12 H new ATOM 0 HB2 ALA A 46 -14.045 -0.452 0.176 1.00 13.12 H new ATOM 0 HB3 ALA A 46 -13.793 -2.210 0.299 1.00 13.12 H new ATOM 191 N LYS A 47 -13.175 -3.459 2.762 1.00 73.14 N ATOM 192 CA LYS A 47 -13.357 -4.668 3.556 1.00 43.14 C ATOM 193 C LYS A 47 -12.529 -4.609 4.836 1.00 40.02 C ATOM 194 O LYS A 47 -12.972 -5.055 5.894 1.00 60.24 O ATOM 195 CB LYS A 47 -12.965 -5.902 2.740 1.00 33.21 C ATOM 196 CG LYS A 47 -13.685 -7.169 3.170 1.00 71.42 C ATOM 197 CD LYS A 47 -15.138 -7.163 2.722 1.00 63.15 C ATOM 198 CE LYS A 47 -15.287 -7.703 1.308 1.00 61.43 C ATOM 199 NZ LYS A 47 -15.085 -6.640 0.285 1.00 31.00 N ATOM 0 H LYS A 47 -12.529 -3.562 1.980 1.00 73.14 H new ATOM 0 HA LYS A 47 -14.410 -4.738 3.828 1.00 43.14 H new ATOM 0 HB2 LYS A 47 -13.176 -5.713 1.687 1.00 33.21 H new ATOM 0 HB3 LYS A 47 -11.890 -6.058 2.826 1.00 33.21 H new ATOM 0 HG2 LYS A 47 -13.177 -8.038 2.750 1.00 71.42 H new ATOM 0 HG3 LYS A 47 -13.638 -7.265 4.255 1.00 71.42 H new ATOM 0 HD2 LYS A 47 -15.734 -7.766 3.408 1.00 63.15 H new ATOM 0 HD3 LYS A 47 -15.530 -6.147 2.768 1.00 63.15 H new ATOM 0 HE2 LYS A 47 -14.565 -8.504 1.147 1.00 61.43 H new ATOM 0 HE3 LYS A 47 -16.279 -8.139 1.188 1.00 61.43 H new ATOM 0 HZ1 LYS A 47 -15.716 -6.812 -0.524 1.00 31.00 H new ATOM 0 HZ2 LYS A 47 -15.301 -5.712 0.702 1.00 31.00 H new ATOM 0 HZ3 LYS A 47 -14.097 -6.653 -0.039 1.00 31.00 H new ATOM 213 N ASP A 48 -11.326 -4.054 4.731 1.00 2.10 N ATOM 214 CA ASP A 48 -10.438 -3.934 5.882 1.00 75.15 C ATOM 215 C ASP A 48 -9.194 -3.126 5.526 1.00 60.55 C ATOM 216 O ASP A 48 -8.750 -3.124 4.377 1.00 24.14 O ATOM 217 CB ASP A 48 -10.033 -5.320 6.388 1.00 22.03 C ATOM 218 CG ASP A 48 -10.839 -5.752 7.596 1.00 41.03 C ATOM 219 OD1 ASP A 48 -11.091 -4.903 8.477 1.00 32.43 O ATOM 220 OD2 ASP A 48 -11.218 -6.940 7.662 1.00 13.31 O ATOM 0 H ASP A 48 -10.944 -3.681 3.862 1.00 2.10 H new ATOM 0 HA ASP A 48 -10.976 -3.410 6.672 1.00 75.15 H new ATOM 0 HB2 ASP A 48 -10.164 -6.048 5.588 1.00 22.03 H new ATOM 0 HB3 ASP A 48 -8.974 -5.315 6.644 1.00 22.03 H new ATOM 225 N CYS A 49 -8.636 -2.440 6.517 1.00 32.24 N ATOM 226 CA CYS A 49 -7.444 -1.626 6.309 1.00 64.33 C ATOM 227 C CYS A 49 -6.263 -2.491 5.878 1.00 22.42 C ATOM 228 O CYS A 49 -5.643 -3.168 6.697 1.00 41.25 O ATOM 229 CB CYS A 49 -7.092 -0.863 7.588 1.00 75.00 C ATOM 230 SG CYS A 49 -5.845 0.444 7.355 1.00 1.20 S ATOM 0 H CYS A 49 -8.990 -2.431 7.473 1.00 32.24 H new ATOM 0 HA CYS A 49 -7.657 -0.911 5.514 1.00 64.33 H new ATOM 0 HB2 CYS A 49 -8.000 -0.416 7.993 1.00 75.00 H new ATOM 0 HB3 CYS A 49 -6.726 -1.571 8.332 1.00 75.00 H new ATOM 0 HG CYS A 49 -5.386 0.394 6.140 1.00 1.20 H new ATOM 235 N VAL A 50 -5.958 -2.463 4.584 1.00 1.22 N ATOM 236 CA VAL A 50 -4.851 -3.242 4.043 1.00 61.53 C ATOM 237 C VAL A 50 -3.569 -2.418 3.998 1.00 42.31 C ATOM 238 O VAL A 50 -2.812 -2.479 3.028 1.00 52.01 O ATOM 239 CB VAL A 50 -5.168 -3.757 2.626 1.00 25.42 C ATOM 240 CG1 VAL A 50 -6.392 -4.658 2.647 1.00 52.24 C ATOM 241 CG2 VAL A 50 -5.369 -2.593 1.669 1.00 53.44 C ATOM 0 H VAL A 50 -6.462 -1.909 3.892 1.00 1.22 H new ATOM 0 HA VAL A 50 -4.708 -4.094 4.708 1.00 61.53 H new ATOM 0 HB VAL A 50 -4.320 -4.345 2.274 1.00 25.42 H new ATOM 0 HG11 VAL A 50 -6.601 -5.012 1.637 1.00 52.24 H new ATOM 0 HG12 VAL A 50 -6.205 -5.511 3.299 1.00 52.24 H new ATOM 0 HG13 VAL A 50 -7.250 -4.098 3.019 1.00 52.24 H new ATOM 0 HG21 VAL A 50 -5.592 -2.975 0.673 1.00 53.44 H new ATOM 0 HG22 VAL A 50 -6.199 -1.976 2.015 1.00 53.44 H new ATOM 0 HG23 VAL A 50 -4.461 -1.992 1.632 1.00 53.44 H new ATOM 251 N CYS A 51 -3.330 -1.648 5.054 1.00 23.34 N ATOM 252 CA CYS A 51 -2.139 -0.811 5.137 1.00 41.22 C ATOM 253 C CYS A 51 -1.289 -1.192 6.345 1.00 12.30 C ATOM 254 O CYS A 51 -0.929 -0.341 7.159 1.00 61.34 O ATOM 255 CB CYS A 51 -2.533 0.666 5.222 1.00 41.14 C ATOM 256 SG CYS A 51 -3.906 1.134 4.121 1.00 1.24 S ATOM 0 H CYS A 51 -3.946 -1.586 5.865 1.00 23.34 H new ATOM 0 HA CYS A 51 -1.549 -0.972 4.235 1.00 41.22 H new ATOM 0 HB2 CYS A 51 -2.811 0.898 6.250 1.00 41.14 H new ATOM 0 HB3 CYS A 51 -1.663 1.277 4.981 1.00 41.14 H new ATOM 0 HG CYS A 51 -4.167 2.399 4.266 1.00 1.24 H new ATOM 440 N CYS A 66 0.274 0.143 -1.011 1.00 31.43 N ATOM 441 CA CYS A 66 -0.575 -1.030 -1.187 1.00 12.10 C ATOM 442 C CYS A 66 -1.942 -0.634 -1.739 1.00 44.21 C ATOM 443 O CYS A 66 -2.853 -1.457 -1.821 1.00 65.13 O ATOM 444 CB CYS A 66 -0.745 -1.768 0.142 1.00 11.45 C ATOM 445 SG CYS A 66 -0.654 -0.689 1.608 1.00 72.35 S ATOM 0 HA CYS A 66 -0.090 -1.693 -1.904 1.00 12.10 H new ATOM 0 HB2 CYS A 66 -1.707 -2.281 0.140 1.00 11.45 H new ATOM 0 HB3 CYS A 66 0.025 -2.535 0.220 1.00 11.45 H new ATOM 0 HG CYS A 66 -0.106 0.443 1.280 1.00 72.35 H new ATOM 450 N CYS A 67 -2.076 0.634 -2.117 1.00 44.03 N ATOM 451 CA CYS A 67 -3.330 1.141 -2.661 1.00 23.10 C ATOM 452 C CYS A 67 -3.071 2.216 -3.713 1.00 32.54 C ATOM 453 O CYS A 67 -3.719 2.243 -4.759 1.00 32.53 O ATOM 454 CB CYS A 67 -4.204 1.709 -1.541 1.00 61.23 C ATOM 455 SG CYS A 67 -4.710 0.478 -0.297 1.00 35.11 S ATOM 0 H CYS A 67 -1.331 1.328 -2.056 1.00 44.03 H new ATOM 0 HA CYS A 67 -3.853 0.311 -3.135 1.00 23.10 H new ATOM 0 HB2 CYS A 67 -3.661 2.512 -1.042 1.00 61.23 H new ATOM 0 HB3 CYS A 67 -5.097 2.153 -1.981 1.00 61.23 H new ATOM 0 HG CYS A 67 -4.170 -0.670 -0.578 1.00 35.11 H new