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 35 CYS SG : rot 180:sc= -0.404 USER MOD Set 1.2: A 45 CYS SG : rot 180:sc= 0 USER MOD Set 1.3: A 49 CYS SG : rot -9:sc= 0.0251 USER MOD Set 1.4: A 51 CYS SG : rot 180:sc= 0.0231 USER MOD Set 2.1: A 44 LYS NZ :NH3+ -139:sc= -0.0503 (180deg=-0.653) USER MOD Set 2.2: A 67 CYS SG : rot -4:sc= 0.114 USER MOD Single : A 36 SER OG : rot -54:sc= 0.00653 USER MOD Single : A 37 CYS SG : rot 180:sc= 0.0014 USER MOD Single : A 38 CYS SG : rot -0:sc= 0.237 USER MOD Single : A 42 CYS SG : rot 180:sc= -0.141 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 CYS SG : rot -10:sc= 0.0947 USER MOD ----------------------------------------------------------------- ATOM 44 N CYS A 35 -7.054 5.127 9.500 1.00 24.01 N ATOM 45 CA CYS A 35 -5.617 5.346 9.379 1.00 64.03 C ATOM 46 C CYS A 35 -5.307 6.826 9.175 1.00 63.04 C ATOM 47 O CYS A 35 -6.203 7.669 9.217 1.00 23.45 O ATOM 48 CB CYS A 35 -5.053 4.530 8.214 1.00 15.31 C ATOM 49 SG CYS A 35 -6.018 4.665 6.675 1.00 50.53 S ATOM 0 HA CYS A 35 -5.145 5.019 10.306 1.00 64.03 H new ATOM 0 HB2 CYS A 35 -4.031 4.854 8.019 1.00 15.31 H new ATOM 0 HB3 CYS A 35 -5.004 3.482 8.509 1.00 15.31 H new ATOM 0 HG CYS A 35 -5.462 3.942 5.749 1.00 50.53 H new ATOM 54 N SER A 36 -4.033 7.133 8.954 1.00 53.41 N ATOM 55 CA SER A 36 -3.604 8.511 8.746 1.00 20.35 C ATOM 56 C SER A 36 -2.753 8.631 7.485 1.00 15.54 C ATOM 57 O SER A 36 -1.941 9.547 7.355 1.00 32.41 O ATOM 58 CB SER A 36 -2.813 9.008 9.958 1.00 42.11 C ATOM 59 OG SER A 36 -2.881 10.419 10.067 1.00 64.11 O ATOM 0 H SER A 36 -3.280 6.446 8.914 1.00 53.41 H new ATOM 0 HA SER A 36 -4.494 9.128 8.622 1.00 20.35 H new ATOM 0 HB2 SER A 36 -3.207 8.551 10.866 1.00 42.11 H new ATOM 0 HB3 SER A 36 -1.772 8.697 9.870 1.00 42.11 H new ATOM 0 HG SER A 36 -2.601 10.826 9.221 1.00 64.11 H new ATOM 65 N CYS A 37 -2.945 7.698 6.558 1.00 0.15 N ATOM 66 CA CYS A 37 -2.196 7.697 5.307 1.00 61.32 C ATOM 67 C CYS A 37 -3.134 7.547 4.112 1.00 12.25 C ATOM 68 O CYS A 37 -2.691 7.490 2.965 1.00 53.41 O ATOM 69 CB CYS A 37 -1.167 6.565 5.306 1.00 5.35 C ATOM 70 SG CYS A 37 -1.661 5.109 6.283 1.00 35.05 S ATOM 0 H CYS A 37 -3.613 6.933 6.650 1.00 0.15 H new ATOM 0 HA CYS A 37 -1.677 8.652 5.222 1.00 61.32 H new ATOM 0 HB2 CYS A 37 -0.986 6.254 4.277 1.00 5.35 H new ATOM 0 HB3 CYS A 37 -0.223 6.947 5.695 1.00 5.35 H new ATOM 0 HG CYS A 37 -0.728 4.206 6.219 1.00 35.05 H new ATOM 75 N CYS A 38 -4.433 7.487 4.390 1.00 35.30 N ATOM 76 CA CYS A 38 -5.434 7.346 3.341 1.00 55.24 C ATOM 77 C CYS A 38 -6.721 8.076 3.715 1.00 2.21 C ATOM 78 O CYS A 38 -7.022 8.295 4.888 1.00 75.44 O ATOM 79 CB CYS A 38 -5.729 5.866 3.085 1.00 74.54 C ATOM 80 SG CYS A 38 -4.299 4.916 2.481 1.00 12.43 S ATOM 0 H CYS A 38 -4.816 7.534 5.334 1.00 35.30 H new ATOM 0 HA CYS A 38 -5.036 7.793 2.430 1.00 55.24 H new ATOM 0 HB2 CYS A 38 -6.088 5.413 4.009 1.00 74.54 H new ATOM 0 HB3 CYS A 38 -6.537 5.788 2.357 1.00 74.54 H new ATOM 0 HG CYS A 38 -3.269 5.702 2.376 1.00 12.43 H new ATOM 85 N PRO A 39 -7.500 8.462 2.692 1.00 65.04 N ATOM 86 CA PRO A 39 -8.767 9.173 2.888 1.00 74.40 C ATOM 87 C PRO A 39 -9.842 8.282 3.499 1.00 41.01 C ATOM 88 O PRO A 39 -9.583 7.132 3.851 1.00 23.32 O ATOM 89 CB PRO A 39 -9.161 9.591 1.469 1.00 5.34 C ATOM 90 CG PRO A 39 -8.490 8.600 0.582 1.00 35.00 C ATOM 91 CD PRO A 39 -7.203 8.235 1.269 1.00 22.41 C ATOM 0 HA PRO A 39 -8.664 10.009 3.580 1.00 74.40 H new ATOM 0 HB2 PRO A 39 -10.243 9.572 1.337 1.00 5.34 H new ATOM 0 HB3 PRO A 39 -8.831 10.606 1.249 1.00 5.34 H new ATOM 0 HG2 PRO A 39 -9.117 7.721 0.435 1.00 35.00 H new ATOM 0 HG3 PRO A 39 -8.300 9.024 -0.404 1.00 35.00 H new ATOM 0 HD2 PRO A 39 -6.925 7.199 1.077 1.00 22.41 H new ATOM 0 HD3 PRO A 39 -6.375 8.856 0.927 1.00 22.41 H new ATOM 99 N ALA A 40 -11.051 8.822 3.623 1.00 23.51 N ATOM 100 CA ALA A 40 -12.167 8.074 4.190 1.00 24.42 C ATOM 101 C ALA A 40 -13.062 7.508 3.093 1.00 44.12 C ATOM 102 O ALA A 40 -14.231 7.203 3.329 1.00 4.03 O ATOM 103 CB ALA A 40 -12.973 8.959 5.127 1.00 15.24 C ATOM 0 H ALA A 40 -11.282 9.774 3.339 1.00 23.51 H new ATOM 0 HA ALA A 40 -11.760 7.238 4.758 1.00 24.42 H new ATOM 0 HB1 ALA A 40 -13.803 8.388 5.543 1.00 15.24 H new ATOM 0 HB2 ALA A 40 -12.333 9.310 5.936 1.00 15.24 H new ATOM 0 HB3 ALA A 40 -13.362 9.814 4.575 1.00 15.24 H new ATOM 109 N GLU A 41 -12.506 7.372 1.893 1.00 34.42 N ATOM 110 CA GLU A 41 -13.257 6.844 0.760 1.00 0.32 C ATOM 111 C GLU A 41 -12.418 5.843 -0.030 1.00 14.54 C ATOM 112 O GLU A 41 -12.807 5.407 -1.114 1.00 61.33 O ATOM 113 CB GLU A 41 -13.707 7.983 -0.157 1.00 51.53 C ATOM 114 CG GLU A 41 -12.560 8.700 -0.846 1.00 14.15 C ATOM 115 CD GLU A 41 -12.952 10.071 -1.361 1.00 42.31 C ATOM 116 OE1 GLU A 41 -14.166 10.362 -1.411 1.00 53.42 O ATOM 117 OE2 GLU A 41 -12.046 10.854 -1.713 1.00 25.22 O ATOM 0 H GLU A 41 -11.540 7.620 1.681 1.00 34.42 H new ATOM 0 HA GLU A 41 -14.136 6.330 1.148 1.00 0.32 H new ATOM 0 HB2 GLU A 41 -14.381 7.583 -0.914 1.00 51.53 H new ATOM 0 HB3 GLU A 41 -14.277 8.705 0.428 1.00 51.53 H new ATOM 0 HG2 GLU A 41 -11.729 8.803 -0.148 1.00 14.15 H new ATOM 0 HG3 GLU A 41 -12.204 8.092 -1.678 1.00 14.15 H new ATOM 124 N CYS A 42 -11.263 5.483 0.521 1.00 42.04 N ATOM 125 CA CYS A 42 -10.367 4.536 -0.130 1.00 55.32 C ATOM 126 C CYS A 42 -11.001 3.149 -0.201 1.00 44.55 C ATOM 127 O CYS A 42 -11.180 2.485 0.819 1.00 53.31 O ATOM 128 CB CYS A 42 -9.036 4.462 0.620 1.00 52.35 C ATOM 129 SG CYS A 42 -7.715 3.601 -0.292 1.00 61.34 S ATOM 0 H CYS A 42 -10.926 5.834 1.418 1.00 42.04 H new ATOM 0 HA CYS A 42 -10.185 4.886 -1.146 1.00 55.32 H new ATOM 0 HB2 CYS A 42 -8.704 5.474 0.849 1.00 52.35 H new ATOM 0 HB3 CYS A 42 -9.195 3.955 1.572 1.00 52.35 H new ATOM 0 HG CYS A 42 -6.629 3.592 0.423 1.00 61.34 H new ATOM 134 N GLU A 43 -11.336 2.719 -1.413 1.00 13.22 N ATOM 135 CA GLU A 43 -11.950 1.412 -1.617 1.00 2.13 C ATOM 136 C GLU A 43 -11.077 0.304 -1.034 1.00 23.45 C ATOM 137 O GLU A 43 -11.571 -0.607 -0.371 1.00 12.44 O ATOM 138 CB GLU A 43 -12.185 1.161 -3.108 1.00 75.10 C ATOM 139 CG GLU A 43 -13.518 0.496 -3.410 1.00 44.11 C ATOM 140 CD GLU A 43 -13.656 0.104 -4.869 1.00 15.42 C ATOM 141 OE1 GLU A 43 -12.718 -0.520 -5.408 1.00 21.24 O ATOM 142 OE2 GLU A 43 -14.703 0.421 -5.471 1.00 24.50 O ATOM 0 H GLU A 43 -11.193 3.256 -2.268 1.00 13.22 H new ATOM 0 HA GLU A 43 -12.909 1.405 -1.100 1.00 2.13 H new ATOM 0 HB2 GLU A 43 -12.133 2.111 -3.640 1.00 75.10 H new ATOM 0 HB3 GLU A 43 -11.380 0.535 -3.494 1.00 75.10 H new ATOM 0 HG2 GLU A 43 -13.626 -0.392 -2.787 1.00 44.11 H new ATOM 0 HG3 GLU A 43 -14.328 1.175 -3.142 1.00 44.11 H new ATOM 149 N LYS A 44 -9.775 0.390 -1.288 1.00 13.11 N ATOM 150 CA LYS A 44 -8.831 -0.603 -0.789 1.00 64.04 C ATOM 151 C LYS A 44 -8.964 -0.769 0.721 1.00 71.13 C ATOM 152 O LYS A 44 -8.736 -1.854 1.259 1.00 21.45 O ATOM 153 CB LYS A 44 -7.399 -0.199 -1.146 1.00 14.25 C ATOM 154 CG LYS A 44 -7.062 -0.384 -2.615 1.00 0.53 C ATOM 155 CD LYS A 44 -7.075 -1.851 -3.010 1.00 24.40 C ATOM 156 CE LYS A 44 -6.047 -2.649 -2.223 1.00 54.40 C ATOM 157 NZ LYS A 44 -4.682 -2.067 -2.345 1.00 13.53 N ATOM 0 H LYS A 44 -9.350 1.137 -1.837 1.00 13.11 H new ATOM 0 HA LYS A 44 -9.061 -1.558 -1.262 1.00 64.04 H new ATOM 0 HB2 LYS A 44 -7.248 0.846 -0.876 1.00 14.25 H new ATOM 0 HB3 LYS A 44 -6.704 -0.787 -0.546 1.00 14.25 H new ATOM 0 HG2 LYS A 44 -7.779 0.164 -3.226 1.00 0.53 H new ATOM 0 HG3 LYS A 44 -6.079 0.040 -2.820 1.00 0.53 H new ATOM 0 HD2 LYS A 44 -8.068 -2.266 -2.839 1.00 24.40 H new ATOM 0 HD3 LYS A 44 -6.870 -1.944 -4.077 1.00 24.40 H new ATOM 0 HE2 LYS A 44 -6.337 -2.679 -1.173 1.00 54.40 H new ATOM 0 HE3 LYS A 44 -6.036 -3.679 -2.580 1.00 54.40 H new ATOM 0 HZ1 LYS A 44 -3.987 -2.833 -2.453 1.00 13.53 H new ATOM 0 HZ2 LYS A 44 -4.643 -1.444 -3.177 1.00 13.53 H new ATOM 0 HZ3 LYS A 44 -4.461 -1.517 -1.490 1.00 13.53 H new ATOM 171 N CYS A 45 -9.333 0.311 1.401 1.00 63.44 N ATOM 172 CA CYS A 45 -9.497 0.285 2.849 1.00 5.41 C ATOM 173 C CYS A 45 -10.967 0.120 3.228 1.00 1.14 C ATOM 174 O CYS A 45 -11.297 -0.101 4.392 1.00 42.43 O ATOM 175 CB CYS A 45 -8.940 1.567 3.469 1.00 40.31 C ATOM 176 SG CYS A 45 -7.140 1.539 3.746 1.00 44.22 S ATOM 0 H CYS A 45 -9.524 1.216 0.972 1.00 63.44 H new ATOM 0 HA CYS A 45 -8.942 -0.569 3.237 1.00 5.41 H new ATOM 0 HB2 CYS A 45 -9.184 2.408 2.819 1.00 40.31 H new ATOM 0 HB3 CYS A 45 -9.440 1.745 4.421 1.00 40.31 H new ATOM 0 HG CYS A 45 -6.764 2.667 4.271 1.00 44.22 H new ATOM 181 N ALA A 46 -11.844 0.230 2.235 1.00 45.30 N ATOM 182 CA ALA A 46 -13.276 0.090 2.462 1.00 43.50 C ATOM 183 C ALA A 46 -13.587 -1.179 3.249 1.00 1.41 C ATOM 184 O ALA A 46 -13.954 -1.120 4.422 1.00 32.42 O ATOM 185 CB ALA A 46 -14.024 0.088 1.137 1.00 32.44 C ATOM 0 H ALA A 46 -11.587 0.416 1.266 1.00 45.30 H new ATOM 0 HA ALA A 46 -13.609 0.943 3.053 1.00 43.50 H new ATOM 0 HB1 ALA A 46 -15.093 -0.017 1.323 1.00 32.44 H new ATOM 0 HB2 ALA A 46 -13.837 1.025 0.612 1.00 32.44 H new ATOM 0 HB3 ALA A 46 -13.678 -0.745 0.525 1.00 32.44 H new ATOM 191 N LYS A 47 -13.438 -2.326 2.594 1.00 21.34 N ATOM 192 CA LYS A 47 -13.702 -3.610 3.232 1.00 14.25 C ATOM 193 C LYS A 47 -12.968 -3.717 4.565 1.00 45.01 C ATOM 194 O LYS A 47 -13.566 -4.054 5.587 1.00 32.05 O ATOM 195 CB LYS A 47 -13.277 -4.756 2.311 1.00 2.54 C ATOM 196 CG LYS A 47 -11.878 -4.594 1.743 1.00 60.35 C ATOM 197 CD LYS A 47 -11.596 -5.614 0.652 1.00 71.53 C ATOM 198 CE LYS A 47 -11.176 -6.953 1.238 1.00 64.22 C ATOM 199 NZ LYS A 47 -10.595 -7.853 0.203 1.00 52.15 N ATOM 0 H LYS A 47 -13.136 -2.392 1.622 1.00 21.34 H new ATOM 0 HA LYS A 47 -14.773 -3.680 3.421 1.00 14.25 H new ATOM 0 HB2 LYS A 47 -13.329 -5.694 2.864 1.00 2.54 H new ATOM 0 HB3 LYS A 47 -13.988 -4.832 1.488 1.00 2.54 H new ATOM 0 HG2 LYS A 47 -11.762 -3.588 1.340 1.00 60.35 H new ATOM 0 HG3 LYS A 47 -11.145 -4.703 2.542 1.00 60.35 H new ATOM 0 HD2 LYS A 47 -12.487 -5.747 0.038 1.00 71.53 H new ATOM 0 HD3 LYS A 47 -10.810 -5.240 -0.004 1.00 71.53 H new ATOM 0 HE2 LYS A 47 -10.445 -6.790 2.030 1.00 64.22 H new ATOM 0 HE3 LYS A 47 -12.039 -7.436 1.696 1.00 64.22 H new ATOM 0 HZ1 LYS A 47 -10.321 -8.755 0.642 1.00 52.15 H new ATOM 0 HZ2 LYS A 47 -11.301 -8.029 -0.540 1.00 52.15 H new ATOM 0 HZ3 LYS A 47 -9.756 -7.404 -0.217 1.00 52.15 H new ATOM 213 N ASP A 48 -11.672 -3.427 4.547 1.00 71.34 N ATOM 214 CA ASP A 48 -10.858 -3.488 5.755 1.00 4.21 C ATOM 215 C ASP A 48 -9.497 -2.839 5.527 1.00 20.34 C ATOM 216 O ASP A 48 -8.937 -2.913 4.433 1.00 75.25 O ATOM 217 CB ASP A 48 -10.675 -4.940 6.201 1.00 22.30 C ATOM 218 CG ASP A 48 -10.304 -5.054 7.666 1.00 65.51 C ATOM 219 OD1 ASP A 48 -11.079 -4.566 8.514 1.00 71.23 O ATOM 220 OD2 ASP A 48 -9.238 -5.632 7.964 1.00 34.02 O ATOM 0 H ASP A 48 -11.162 -3.147 3.709 1.00 71.34 H new ATOM 0 HA ASP A 48 -11.377 -2.937 6.540 1.00 4.21 H new ATOM 0 HB2 ASP A 48 -11.597 -5.492 6.019 1.00 22.30 H new ATOM 0 HB3 ASP A 48 -9.899 -5.408 5.595 1.00 22.30 H new ATOM 225 N CYS A 49 -8.970 -2.200 6.566 1.00 13.24 N ATOM 226 CA CYS A 49 -7.675 -1.535 6.480 1.00 3.13 C ATOM 227 C CYS A 49 -6.608 -2.489 5.950 1.00 12.12 C ATOM 228 O CYS A 49 -6.362 -3.547 6.531 1.00 43.14 O ATOM 229 CB CYS A 49 -7.262 -1.000 7.852 1.00 21.13 C ATOM 230 SG CYS A 49 -5.890 0.200 7.798 1.00 3.33 S ATOM 0 H CYS A 49 -9.420 -2.129 7.478 1.00 13.24 H new ATOM 0 HA CYS A 49 -7.768 -0.700 5.785 1.00 3.13 H new ATOM 0 HB2 CYS A 49 -8.125 -0.528 8.322 1.00 21.13 H new ATOM 0 HB3 CYS A 49 -6.973 -1.839 8.486 1.00 21.13 H new ATOM 0 HG CYS A 49 -5.391 0.235 6.598 1.00 3.33 H new ATOM 235 N VAL A 50 -5.977 -2.108 4.845 1.00 11.33 N ATOM 236 CA VAL A 50 -4.935 -2.927 4.238 1.00 42.31 C ATOM 237 C VAL A 50 -3.585 -2.222 4.283 1.00 52.42 C ATOM 238 O VAL A 50 -2.854 -2.192 3.292 1.00 52.32 O ATOM 239 CB VAL A 50 -5.273 -3.271 2.775 1.00 74.14 C ATOM 240 CG1 VAL A 50 -6.524 -4.135 2.705 1.00 25.22 C ATOM 241 CG2 VAL A 50 -5.445 -2.002 1.955 1.00 23.41 C ATOM 0 H VAL A 50 -6.169 -1.236 4.351 1.00 11.33 H new ATOM 0 HA VAL A 50 -4.880 -3.849 4.817 1.00 42.31 H new ATOM 0 HB VAL A 50 -4.444 -3.839 2.353 1.00 74.14 H new ATOM 0 HG11 VAL A 50 -6.747 -4.368 1.664 1.00 25.22 H new ATOM 0 HG12 VAL A 50 -6.358 -5.060 3.257 1.00 25.22 H new ATOM 0 HG13 VAL A 50 -7.363 -3.596 3.144 1.00 25.22 H new ATOM 0 HG21 VAL A 50 -5.683 -2.264 0.924 1.00 23.41 H new ATOM 0 HG22 VAL A 50 -6.255 -1.405 2.374 1.00 23.41 H new ATOM 0 HG23 VAL A 50 -4.520 -1.426 1.978 1.00 23.41 H new ATOM 251 N CYS A 51 -3.257 -1.654 5.439 1.00 14.04 N ATOM 252 CA CYS A 51 -1.995 -0.948 5.615 1.00 13.32 C ATOM 253 C CYS A 51 -1.239 -1.480 6.830 1.00 41.31 C ATOM 254 O CYS A 51 -0.628 -0.717 7.578 1.00 5.51 O ATOM 255 CB CYS A 51 -2.243 0.554 5.772 1.00 11.40 C ATOM 256 SG CYS A 51 -3.623 1.188 4.767 1.00 21.32 S ATOM 0 H CYS A 51 -3.850 -1.670 6.269 1.00 14.04 H new ATOM 0 HA CYS A 51 -1.386 -1.117 4.727 1.00 13.32 H new ATOM 0 HB2 CYS A 51 -2.442 0.771 6.821 1.00 11.40 H new ATOM 0 HB3 CYS A 51 -1.334 1.092 5.502 1.00 11.40 H new ATOM 0 HG CYS A 51 -3.756 2.465 4.969 1.00 21.32 H new ATOM 440 N CYS A 66 0.797 0.669 -0.421 1.00 73.20 N ATOM 441 CA CYS A 66 0.010 -0.558 -0.396 1.00 63.12 C ATOM 442 C CYS A 66 -1.381 -0.324 -0.975 1.00 54.31 C ATOM 443 O CYS A 66 -2.262 -1.178 -0.872 1.00 72.35 O ATOM 444 CB CYS A 66 -0.104 -1.086 1.036 1.00 73.35 C ATOM 445 SG CYS A 66 -0.008 0.207 2.315 1.00 4.45 S ATOM 0 HA CYS A 66 0.520 -1.300 -1.011 1.00 63.12 H new ATOM 0 HB2 CYS A 66 -1.050 -1.617 1.142 1.00 73.35 H new ATOM 0 HB3 CYS A 66 0.690 -1.812 1.208 1.00 73.35 H new ATOM 0 HG CYS A 66 0.361 1.329 1.771 1.00 4.45 H new ATOM 450 N CYS A 67 -1.574 0.841 -1.586 1.00 71.53 N ATOM 451 CA CYS A 67 -2.857 1.189 -2.183 1.00 2.42 C ATOM 452 C CYS A 67 -2.662 2.048 -3.429 1.00 63.21 C ATOM 453 O CYS A 67 -2.766 3.273 -3.372 1.00 40.13 O ATOM 454 CB CYS A 67 -3.729 1.934 -1.169 1.00 5.10 C ATOM 455 SG CYS A 67 -4.122 0.967 0.324 1.00 1.51 S ATOM 0 H CYS A 67 -0.857 1.560 -1.680 1.00 71.53 H new ATOM 0 HA CYS A 67 -3.357 0.265 -2.474 1.00 2.42 H new ATOM 0 HB2 CYS A 67 -3.220 2.851 -0.872 1.00 5.10 H new ATOM 0 HB3 CYS A 67 -4.660 2.229 -1.653 1.00 5.10 H new ATOM 0 HG CYS A 67 -3.636 -0.233 0.204 1.00 1.51 H new