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 -6:sc= -0.142 USER MOD Set 1.2: A 49 CYS SG : rot -4:sc= 0.895 USER MOD Set 1.3: A 51 CYS SG : rot 180:sc= 0.767 USER MOD Single : A 35 CYS SG : rot -17:sc= -0.691 USER MOD Single : A 36 SER OG : rot -49:sc= 0.106 USER MOD Single : A 37 CYS SG : rot 180:sc= -0.0377 USER MOD Single : A 42 CYS SG : rot 180:sc= -0.0336 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot 180:sc=-0.00311 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 CYS SG : rot -13:sc= 0.061 USER MOD Single : A 67 CYS SG : rot -6:sc= -0.199 USER MOD ----------------------------------------------------------------- ATOM 44 N CYS A 35 -7.793 5.370 8.779 1.00 1.31 N ATOM 45 CA CYS A 35 -6.347 5.413 8.965 1.00 14.43 C ATOM 46 C CYS A 35 -5.814 6.827 8.755 1.00 64.45 C ATOM 47 O CYS A 35 -6.582 7.773 8.585 1.00 34.53 O ATOM 48 CB CYS A 35 -5.659 4.449 7.997 1.00 71.23 C ATOM 49 SG CYS A 35 -6.476 4.316 6.373 1.00 73.53 S ATOM 0 HA CYS A 35 -6.128 5.109 9.988 1.00 14.43 H new ATOM 0 HB2 CYS A 35 -4.629 4.774 7.848 1.00 71.23 H new ATOM 0 HB3 CYS A 35 -5.618 3.460 8.453 1.00 71.23 H new ATOM 0 HG CYS A 35 -7.683 4.791 6.454 1.00 73.53 H new ATOM 54 N SER A 36 -4.491 6.963 8.772 1.00 3.03 N ATOM 55 CA SER A 36 -3.854 8.262 8.589 1.00 3.24 C ATOM 56 C SER A 36 -2.975 8.264 7.342 1.00 4.41 C ATOM 57 O SER A 36 -2.113 9.127 7.177 1.00 22.33 O ATOM 58 CB SER A 36 -3.017 8.621 9.818 1.00 22.43 C ATOM 59 OG SER A 36 -2.777 10.016 9.880 1.00 41.12 O ATOM 0 H SER A 36 -3.840 6.190 8.911 1.00 3.03 H new ATOM 0 HA SER A 36 -4.637 9.009 8.462 1.00 3.24 H new ATOM 0 HB2 SER A 36 -3.534 8.297 10.721 1.00 22.43 H new ATOM 0 HB3 SER A 36 -2.068 8.086 9.785 1.00 22.43 H new ATOM 0 HG SER A 36 -2.451 10.331 9.011 1.00 41.12 H new ATOM 65 N CYS A 37 -3.200 7.290 6.466 1.00 23.01 N ATOM 66 CA CYS A 37 -2.429 7.177 5.232 1.00 65.44 C ATOM 67 C CYS A 37 -3.352 7.100 4.020 1.00 13.21 C ATOM 68 O CYS A 37 -2.895 7.124 2.877 1.00 13.54 O ATOM 69 CB CYS A 37 -1.528 5.942 5.281 1.00 42.22 C ATOM 70 SG CYS A 37 -2.129 4.626 6.388 1.00 1.52 S ATOM 0 H CYS A 37 -3.910 6.568 6.587 1.00 23.01 H new ATOM 0 HA CYS A 37 -1.808 8.068 5.137 1.00 65.44 H new ATOM 0 HB2 CYS A 37 -1.429 5.538 4.274 1.00 42.22 H new ATOM 0 HB3 CYS A 37 -0.531 6.245 5.602 1.00 42.22 H new ATOM 0 HG CYS A 37 -1.302 3.624 6.360 1.00 1.52 H new ATOM 75 N CYS A 38 -4.652 7.006 4.277 1.00 4.45 N ATOM 76 CA CYS A 38 -5.639 6.925 3.209 1.00 53.42 C ATOM 77 C CYS A 38 -6.913 7.677 3.586 1.00 71.10 C ATOM 78 O CYS A 38 -7.231 7.858 4.762 1.00 12.03 O ATOM 79 CB CYS A 38 -5.970 5.463 2.902 1.00 62.34 C ATOM 80 SG CYS A 38 -4.524 4.453 2.447 1.00 70.44 S ATOM 0 H CYS A 38 -5.046 6.984 5.217 1.00 4.45 H new ATOM 0 HA CYS A 38 -5.213 7.390 2.320 1.00 53.42 H new ATOM 0 HB2 CYS A 38 -6.450 5.019 3.774 1.00 62.34 H new ATOM 0 HB3 CYS A 38 -6.694 5.429 2.088 1.00 62.34 H new ATOM 0 HG CYS A 38 -3.475 5.215 2.351 1.00 70.44 H new ATOM 85 N PRO A 39 -7.659 8.126 2.566 1.00 21.22 N ATOM 86 CA PRO A 39 -8.910 8.865 2.765 1.00 40.52 C ATOM 87 C PRO A 39 -10.022 7.983 3.319 1.00 32.33 C ATOM 88 O PRO A 39 -9.836 6.783 3.517 1.00 13.32 O ATOM 89 CB PRO A 39 -9.262 9.350 1.356 1.00 51.13 C ATOM 90 CG PRO A 39 -8.602 8.376 0.443 1.00 12.53 C ATOM 91 CD PRO A 39 -7.340 7.946 1.140 1.00 52.03 C ATOM 0 HA PRO A 39 -8.798 9.669 3.492 1.00 40.52 H new ATOM 0 HB2 PRO A 39 -10.341 9.368 1.202 1.00 51.13 H new ATOM 0 HB3 PRO A 39 -8.898 10.363 1.184 1.00 51.13 H new ATOM 0 HG2 PRO A 39 -9.251 7.522 0.248 1.00 12.53 H new ATOM 0 HG3 PRO A 39 -8.379 8.834 -0.521 1.00 12.53 H new ATOM 0 HD2 PRO A 39 -7.088 6.910 0.912 1.00 52.03 H new ATOM 0 HD3 PRO A 39 -6.487 8.555 0.839 1.00 52.03 H new ATOM 99 N ALA A 40 -11.181 8.585 3.566 1.00 42.14 N ATOM 100 CA ALA A 40 -12.324 7.853 4.095 1.00 71.24 C ATOM 101 C ALA A 40 -13.220 7.345 2.970 1.00 62.33 C ATOM 102 O ALA A 40 -14.402 7.077 3.179 1.00 11.23 O ATOM 103 CB ALA A 40 -13.120 8.733 5.049 1.00 31.42 C ATOM 0 H ALA A 40 -11.352 9.578 3.408 1.00 42.14 H new ATOM 0 HA ALA A 40 -11.948 6.989 4.643 1.00 71.24 H new ATOM 0 HB1 ALA A 40 -13.971 8.173 5.436 1.00 31.42 H new ATOM 0 HB2 ALA A 40 -12.482 9.042 5.877 1.00 31.42 H new ATOM 0 HB3 ALA A 40 -13.478 9.615 4.518 1.00 31.42 H new ATOM 109 N GLU A 41 -12.647 7.218 1.778 1.00 71.31 N ATOM 110 CA GLU A 41 -13.396 6.744 0.619 1.00 62.12 C ATOM 111 C GLU A 41 -12.556 5.778 -0.213 1.00 24.23 C ATOM 112 O GLU A 41 -12.924 5.424 -1.333 1.00 21.41 O ATOM 113 CB GLU A 41 -13.841 7.925 -0.247 1.00 32.22 C ATOM 114 CG GLU A 41 -14.708 8.928 0.494 1.00 5.52 C ATOM 115 CD GLU A 41 -16.016 8.327 0.974 1.00 14.25 C ATOM 116 OE1 GLU A 41 -16.571 7.467 0.259 1.00 74.40 O ATOM 117 OE2 GLU A 41 -16.482 8.718 2.065 1.00 42.51 O ATOM 0 H GLU A 41 -11.669 7.436 1.589 1.00 71.31 H new ATOM 0 HA GLU A 41 -14.278 6.215 0.980 1.00 62.12 H new ATOM 0 HB2 GLU A 41 -12.958 8.435 -0.633 1.00 32.22 H new ATOM 0 HB3 GLU A 41 -14.392 7.547 -1.108 1.00 32.22 H new ATOM 0 HG2 GLU A 41 -14.156 9.318 1.349 1.00 5.52 H new ATOM 0 HG3 GLU A 41 -14.920 9.773 -0.161 1.00 5.52 H new ATOM 124 N CYS A 42 -11.426 5.355 0.343 1.00 12.40 N ATOM 125 CA CYS A 42 -10.533 4.431 -0.344 1.00 21.51 C ATOM 126 C CYS A 42 -11.264 3.145 -0.719 1.00 71.41 C ATOM 127 O CYS A 42 -12.191 2.723 -0.028 1.00 32.32 O ATOM 128 CB CYS A 42 -9.324 4.107 0.535 1.00 45.25 C ATOM 129 SG CYS A 42 -7.979 3.243 -0.339 1.00 75.44 S ATOM 0 H CYS A 42 -11.107 5.638 1.269 1.00 12.40 H new ATOM 0 HA CYS A 42 -10.188 4.912 -1.259 1.00 21.51 H new ATOM 0 HB2 CYS A 42 -8.934 5.035 0.954 1.00 45.25 H new ATOM 0 HB3 CYS A 42 -9.652 3.492 1.373 1.00 45.25 H new ATOM 0 HG CYS A 42 -7.001 3.015 0.487 1.00 75.44 H new ATOM 134 N GLU A 43 -10.838 2.526 -1.816 1.00 21.03 N ATOM 135 CA GLU A 43 -11.452 1.288 -2.281 1.00 62.23 C ATOM 136 C GLU A 43 -10.805 0.076 -1.619 1.00 4.41 C ATOM 137 O GLU A 43 -11.490 -0.829 -1.145 1.00 22.40 O ATOM 138 CB GLU A 43 -11.335 1.175 -3.802 1.00 74.45 C ATOM 139 CG GLU A 43 -11.713 2.450 -4.538 1.00 24.30 C ATOM 140 CD GLU A 43 -13.173 2.820 -4.353 1.00 5.11 C ATOM 141 OE1 GLU A 43 -14.043 1.999 -4.716 1.00 74.13 O ATOM 142 OE2 GLU A 43 -13.446 3.928 -3.847 1.00 55.23 O ATOM 0 H GLU A 43 -10.071 2.861 -2.399 1.00 21.03 H new ATOM 0 HA GLU A 43 -12.506 1.310 -2.005 1.00 62.23 H new ATOM 0 HB2 GLU A 43 -10.311 0.907 -4.060 1.00 74.45 H new ATOM 0 HB3 GLU A 43 -11.974 0.363 -4.148 1.00 74.45 H new ATOM 0 HG2 GLU A 43 -11.087 3.269 -4.184 1.00 24.30 H new ATOM 0 HG3 GLU A 43 -11.505 2.327 -5.601 1.00 24.30 H new ATOM 149 N LYS A 44 -9.476 0.066 -1.588 1.00 73.41 N ATOM 150 CA LYS A 44 -8.731 -1.032 -0.985 1.00 61.42 C ATOM 151 C LYS A 44 -9.109 -1.204 0.483 1.00 63.12 C ATOM 152 O LYS A 44 -9.107 -2.316 1.010 1.00 62.14 O ATOM 153 CB LYS A 44 -7.226 -0.786 -1.110 1.00 13.41 C ATOM 154 CG LYS A 44 -6.680 -1.057 -2.501 1.00 41.22 C ATOM 155 CD LYS A 44 -6.679 -2.542 -2.822 1.00 24.35 C ATOM 156 CE LYS A 44 -5.737 -3.310 -1.906 1.00 13.00 C ATOM 157 NZ LYS A 44 -5.218 -4.545 -2.555 1.00 13.04 N ATOM 0 H LYS A 44 -8.893 0.808 -1.975 1.00 73.41 H new ATOM 0 HA LYS A 44 -8.988 -1.947 -1.518 1.00 61.42 H new ATOM 0 HB2 LYS A 44 -7.011 0.248 -0.839 1.00 13.41 H new ATOM 0 HB3 LYS A 44 -6.702 -1.418 -0.393 1.00 13.41 H new ATOM 0 HG2 LYS A 44 -7.281 -0.525 -3.238 1.00 41.22 H new ATOM 0 HG3 LYS A 44 -5.665 -0.667 -2.576 1.00 41.22 H new ATOM 0 HD2 LYS A 44 -7.690 -2.938 -2.721 1.00 24.35 H new ATOM 0 HD3 LYS A 44 -6.381 -2.691 -3.860 1.00 24.35 H new ATOM 0 HE2 LYS A 44 -4.902 -2.669 -1.624 1.00 13.00 H new ATOM 0 HE3 LYS A 44 -6.260 -3.575 -0.987 1.00 13.00 H new ATOM 0 HZ1 LYS A 44 -4.580 -5.040 -1.899 1.00 13.04 H new ATOM 0 HZ2 LYS A 44 -6.013 -5.168 -2.801 1.00 13.04 H new ATOM 0 HZ3 LYS A 44 -4.697 -4.291 -3.419 1.00 13.04 H new ATOM 171 N CYS A 45 -9.433 -0.094 1.139 1.00 53.00 N ATOM 172 CA CYS A 45 -9.814 -0.119 2.545 1.00 10.12 C ATOM 173 C CYS A 45 -11.332 -0.180 2.697 1.00 71.42 C ATOM 174 O CYS A 45 -11.883 0.262 3.705 1.00 41.42 O ATOM 175 CB CYS A 45 -9.268 1.114 3.266 1.00 33.43 C ATOM 176 SG CYS A 45 -7.472 1.065 3.566 1.00 51.13 S ATOM 0 H CYS A 45 -9.439 0.835 0.718 1.00 53.00 H new ATOM 0 HA CYS A 45 -9.385 -1.014 2.995 1.00 10.12 H new ATOM 0 HB2 CYS A 45 -9.503 2.000 2.677 1.00 33.43 H new ATOM 0 HB3 CYS A 45 -9.782 1.221 4.221 1.00 33.43 H new ATOM 0 HG CYS A 45 -7.105 2.151 4.178 1.00 51.13 H new ATOM 181 N ALA A 46 -12.000 -0.731 1.689 1.00 41.11 N ATOM 182 CA ALA A 46 -13.453 -0.851 1.711 1.00 24.10 C ATOM 183 C ALA A 46 -13.894 -2.018 2.589 1.00 11.20 C ATOM 184 O ALA A 46 -14.689 -1.847 3.513 1.00 23.01 O ATOM 185 CB ALA A 46 -13.990 -1.020 0.298 1.00 35.55 C ATOM 0 H ALA A 46 -11.559 -1.101 0.847 1.00 41.11 H new ATOM 0 HA ALA A 46 -13.862 0.065 2.136 1.00 24.10 H new ATOM 0 HB1 ALA A 46 -15.076 -1.108 0.330 1.00 35.55 H new ATOM 0 HB2 ALA A 46 -13.714 -0.153 -0.302 1.00 35.55 H new ATOM 0 HB3 ALA A 46 -13.566 -1.920 -0.147 1.00 35.55 H new ATOM 191 N LYS A 47 -13.373 -3.204 2.294 1.00 30.31 N ATOM 192 CA LYS A 47 -13.711 -4.400 3.056 1.00 2.04 C ATOM 193 C LYS A 47 -12.969 -4.424 4.389 1.00 61.14 C ATOM 194 O LYS A 47 -13.535 -4.786 5.420 1.00 25.12 O ATOM 195 CB LYS A 47 -13.375 -5.656 2.250 1.00 42.12 C ATOM 196 CG LYS A 47 -14.330 -6.811 2.495 1.00 33.14 C ATOM 197 CD LYS A 47 -13.802 -7.753 3.565 1.00 43.43 C ATOM 198 CE LYS A 47 -14.777 -8.889 3.838 1.00 32.02 C ATOM 199 NZ LYS A 47 -14.500 -9.556 5.140 1.00 20.24 N ATOM 0 H LYS A 47 -12.714 -3.363 1.532 1.00 30.31 H new ATOM 0 HA LYS A 47 -14.782 -4.381 3.257 1.00 2.04 H new ATOM 0 HB2 LYS A 47 -13.382 -5.409 1.188 1.00 42.12 H new ATOM 0 HB3 LYS A 47 -12.362 -5.975 2.496 1.00 42.12 H new ATOM 0 HG2 LYS A 47 -15.302 -6.423 2.798 1.00 33.14 H new ATOM 0 HG3 LYS A 47 -14.482 -7.362 1.567 1.00 33.14 H new ATOM 0 HD2 LYS A 47 -12.843 -8.163 3.249 1.00 43.43 H new ATOM 0 HD3 LYS A 47 -13.623 -7.197 4.485 1.00 43.43 H new ATOM 0 HE2 LYS A 47 -15.796 -8.501 3.838 1.00 32.02 H new ATOM 0 HE3 LYS A 47 -14.715 -9.622 3.034 1.00 32.02 H new ATOM 0 HZ1 LYS A 47 -15.185 -10.324 5.289 1.00 20.24 H new ATOM 0 HZ2 LYS A 47 -13.537 -9.948 5.131 1.00 20.24 H new ATOM 0 HZ3 LYS A 47 -14.584 -8.862 5.910 1.00 20.24 H new ATOM 213 N ASP A 48 -11.698 -4.038 4.359 1.00 14.13 N ATOM 214 CA ASP A 48 -10.879 -4.013 5.565 1.00 22.34 C ATOM 215 C ASP A 48 -9.593 -3.226 5.332 1.00 55.55 C ATOM 216 O ASP A 48 -9.173 -3.025 4.193 1.00 1.24 O ATOM 217 CB ASP A 48 -10.545 -5.437 6.010 1.00 53.44 C ATOM 218 CG ASP A 48 -10.123 -6.322 4.854 1.00 30.51 C ATOM 219 OD1 ASP A 48 -8.933 -6.275 4.474 1.00 13.45 O ATOM 220 OD2 ASP A 48 -10.981 -7.060 4.328 1.00 23.02 O ATOM 0 H ASP A 48 -11.213 -3.738 3.513 1.00 14.13 H new ATOM 0 HA ASP A 48 -11.450 -3.519 6.351 1.00 22.34 H new ATOM 0 HB2 ASP A 48 -9.745 -5.405 6.750 1.00 53.44 H new ATOM 0 HB3 ASP A 48 -11.415 -5.875 6.500 1.00 53.44 H new ATOM 225 N CYS A 49 -8.972 -2.780 6.420 1.00 31.11 N ATOM 226 CA CYS A 49 -7.735 -2.013 6.336 1.00 5.14 C ATOM 227 C CYS A 49 -6.572 -2.903 5.909 1.00 62.21 C ATOM 228 O CYS A 49 -6.009 -3.640 6.719 1.00 22.10 O ATOM 229 CB CYS A 49 -7.423 -1.358 7.683 1.00 13.12 C ATOM 230 SG CYS A 49 -6.097 -0.112 7.615 1.00 43.20 S ATOM 0 H CYS A 49 -9.306 -2.937 7.371 1.00 31.11 H new ATOM 0 HA CYS A 49 -7.870 -1.235 5.585 1.00 5.14 H new ATOM 0 HB2 CYS A 49 -8.329 -0.888 8.065 1.00 13.12 H new ATOM 0 HB3 CYS A 49 -7.142 -2.134 8.395 1.00 13.12 H new ATOM 0 HG CYS A 49 -5.596 -0.076 6.416 1.00 43.20 H new ATOM 235 N VAL A 50 -6.215 -2.829 4.630 1.00 41.14 N ATOM 236 CA VAL A 50 -5.118 -3.627 4.095 1.00 43.44 C ATOM 237 C VAL A 50 -3.803 -2.857 4.147 1.00 52.55 C ATOM 238 O VAL A 50 -3.006 -2.905 3.210 1.00 43.24 O ATOM 239 CB VAL A 50 -5.393 -4.055 2.641 1.00 43.11 C ATOM 240 CG1 VAL A 50 -6.660 -4.894 2.562 1.00 22.12 C ATOM 241 CG2 VAL A 50 -5.493 -2.836 1.737 1.00 34.20 C ATOM 0 H VAL A 50 -6.670 -2.225 3.946 1.00 41.14 H new ATOM 0 HA VAL A 50 -5.039 -4.517 4.719 1.00 43.44 H new ATOM 0 HB VAL A 50 -4.559 -4.667 2.296 1.00 43.11 H new ATOM 0 HG11 VAL A 50 -6.838 -5.187 1.527 1.00 22.12 H new ATOM 0 HG12 VAL A 50 -6.544 -5.786 3.177 1.00 22.12 H new ATOM 0 HG13 VAL A 50 -7.506 -4.310 2.925 1.00 22.12 H new ATOM 0 HG21 VAL A 50 -5.687 -3.157 0.714 1.00 34.20 H new ATOM 0 HG22 VAL A 50 -6.307 -2.196 2.078 1.00 34.20 H new ATOM 0 HG23 VAL A 50 -4.556 -2.280 1.771 1.00 34.20 H new ATOM 251 N CYS A 51 -3.583 -2.147 5.248 1.00 52.14 N ATOM 252 CA CYS A 51 -2.365 -1.365 5.423 1.00 21.41 C ATOM 253 C CYS A 51 -1.496 -1.955 6.531 1.00 41.21 C ATOM 254 O CYS A 51 -0.938 -1.227 7.352 1.00 55.31 O ATOM 255 CB CYS A 51 -2.709 0.089 5.750 1.00 30.13 C ATOM 256 SG CYS A 51 -4.138 0.739 4.827 1.00 74.22 S ATOM 0 H CYS A 51 -4.233 -2.097 6.033 1.00 52.14 H new ATOM 0 HA CYS A 51 -1.805 -1.397 4.488 1.00 21.41 H new ATOM 0 HB2 CYS A 51 -2.911 0.172 6.818 1.00 30.13 H new ATOM 0 HB3 CYS A 51 -1.840 0.713 5.540 1.00 30.13 H new ATOM 0 HG CYS A 51 -4.353 1.974 5.173 1.00 74.22 H new ATOM 440 N CYS A 66 0.545 0.794 -0.146 1.00 40.32 N ATOM 441 CA CYS A 66 -0.088 -0.519 -0.196 1.00 1.54 C ATOM 442 C CYS A 66 -1.460 -0.438 -0.857 1.00 12.30 C ATOM 443 O CYS A 66 -2.221 -1.406 -0.854 1.00 41.41 O ATOM 444 CB CYS A 66 -0.221 -1.098 1.214 1.00 52.44 C ATOM 445 SG CYS A 66 -0.340 0.161 2.525 1.00 0.12 S ATOM 0 HA CYS A 66 0.544 -1.176 -0.793 1.00 1.54 H new ATOM 0 HB2 CYS A 66 -1.106 -1.733 1.253 1.00 52.44 H new ATOM 0 HB3 CYS A 66 0.639 -1.737 1.416 1.00 52.44 H new ATOM 0 HG CYS A 66 -0.013 1.323 2.042 1.00 0.12 H new ATOM 450 N CYS A 67 -1.770 0.723 -1.423 1.00 11.13 N ATOM 451 CA CYS A 67 -3.050 0.933 -2.088 1.00 13.23 C ATOM 452 C CYS A 67 -2.896 1.870 -3.283 1.00 61.12 C ATOM 453 O CYS A 67 -3.849 2.534 -3.689 1.00 74.12 O ATOM 454 CB CYS A 67 -4.072 1.507 -1.105 1.00 32.22 C ATOM 455 SG CYS A 67 -4.406 0.436 0.331 1.00 13.03 S ATOM 0 H CYS A 67 -1.151 1.534 -1.434 1.00 11.13 H new ATOM 0 HA CYS A 67 -3.405 -0.032 -2.449 1.00 13.23 H new ATOM 0 HB2 CYS A 67 -3.715 2.473 -0.749 1.00 32.22 H new ATOM 0 HB3 CYS A 67 -5.007 1.689 -1.635 1.00 32.22 H new ATOM 0 HG CYS A 67 -3.781 -0.694 0.184 1.00 13.03 H new