USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 114 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 5.928 0.792 1.216 1.00 0.00 N ATOM 42 CA GLY A 3 5.242 -0.525 1.359 1.00 0.00 C ATOM 43 C GLY A 3 4.558 -0.889 0.045 1.00 0.00 C ATOM 44 O GLY A 3 3.415 -0.546 -0.185 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.964 -1.295 1.631 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.507 -0.479 2.163 1.00 0.00 H new ATOM 48 N LYS A 4 5.239 -1.592 -0.817 1.00 0.00 N ATOM 49 CA LYS A 4 4.614 -1.986 -2.111 1.00 0.00 C ATOM 50 C LYS A 4 3.705 -3.200 -1.901 1.00 0.00 C ATOM 51 O LYS A 4 3.763 -4.166 -2.635 1.00 0.00 O ATOM 52 CB LYS A 4 5.786 -2.342 -3.027 1.00 0.00 C ATOM 53 CG LYS A 4 5.833 -1.359 -4.199 1.00 0.00 C ATOM 54 CD LYS A 4 5.962 -2.136 -5.510 1.00 0.00 C ATOM 55 CE LYS A 4 6.229 -1.160 -6.658 1.00 0.00 C ATOM 56 NZ LYS A 4 7.331 -1.783 -7.442 1.00 0.00 N ATOM 0 H LYS A 4 6.199 -1.910 -0.682 1.00 0.00 H new ATOM 0 HA LYS A 4 3.997 -1.193 -2.535 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.722 -2.305 -2.469 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.676 -3.361 -3.397 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.930 -0.749 -4.213 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.676 -0.678 -4.083 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.774 -2.860 -5.438 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.049 -2.699 -5.702 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.339 -1.018 -7.271 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.517 -0.178 -6.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.572 -1.172 -8.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.167 -1.899 -6.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.025 -2.713 -7.792 1.00 0.00 H new ATOM 70 N ILE A 5 2.868 -3.158 -0.899 1.00 0.00 N ATOM 71 CA ILE A 5 1.958 -4.306 -0.636 1.00 0.00 C ATOM 72 C ILE A 5 0.686 -3.825 0.066 1.00 0.00 C ATOM 73 O ILE A 5 -0.392 -4.326 -0.180 1.00 0.00 O ATOM 74 CB ILE A 5 2.748 -5.243 0.278 1.00 0.00 C ATOM 75 CG1 ILE A 5 4.146 -5.471 -0.304 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.018 -6.583 0.386 1.00 0.00 C ATOM 77 CD1 ILE A 5 4.870 -6.542 0.514 1.00 0.00 C ATOM 0 H ILE A 5 2.776 -2.376 -0.251 1.00 0.00 H new ATOM 0 HA ILE A 5 1.647 -4.801 -1.556 1.00 0.00 H new ATOM 0 HB ILE A 5 2.836 -4.794 1.267 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.072 -5.782 -1.346 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.714 -4.541 -0.289 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.580 -7.252 1.037 1.00 0.00 H new ATOM 0 HG22 ILE A 5 1.023 -6.423 0.802 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.930 -7.030 -0.604 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.865 -6.705 0.100 1.00 0.00 H new ATOM 0 HD12 ILE A 5 4.957 -6.212 1.549 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.304 -7.473 0.476 1.00 0.00 H new ATOM 89 N TRP A 6 0.798 -2.860 0.944 1.00 0.00 N ATOM 90 CA TRP A 6 -0.419 -2.369 1.654 1.00 0.00 C ATOM 91 C TRP A 6 -0.330 -0.863 1.910 1.00 0.00 C ATOM 92 O TRP A 6 -1.316 -0.156 1.849 1.00 0.00 O ATOM 93 CB TRP A 6 -0.443 -3.138 2.975 1.00 0.00 C ATOM 94 CG TRP A 6 -1.858 -3.321 3.421 1.00 0.00 C ATOM 95 CD1 TRP A 6 -2.365 -2.881 4.596 1.00 0.00 C ATOM 96 CD2 TRP A 6 -2.954 -3.981 2.725 1.00 0.00 C ATOM 97 NE1 TRP A 6 -3.702 -3.228 4.664 1.00 0.00 N ATOM 98 CE2 TRP A 6 -4.112 -3.908 3.535 1.00 0.00 C ATOM 99 CE3 TRP A 6 -3.055 -4.630 1.481 1.00 0.00 C ATOM 100 CZ2 TRP A 6 -5.326 -4.459 3.125 1.00 0.00 C ATOM 101 CZ3 TRP A 6 -4.276 -5.186 1.066 1.00 0.00 C ATOM 102 CH2 TRP A 6 -5.409 -5.101 1.887 1.00 0.00 C ATOM 0 H TRP A 6 1.670 -2.396 1.197 1.00 0.00 H new ATOM 0 HA TRP A 6 -1.324 -2.529 1.068 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.039 -4.108 2.852 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.121 -2.596 3.734 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -1.815 -2.346 5.356 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.311 -3.008 5.452 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.188 -4.701 0.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.196 -4.390 3.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -4.342 -5.682 0.109 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -6.345 -5.531 1.563 1.00 0.00 H new ATOM 113 N LYS A 7 0.839 -0.368 2.203 1.00 0.00 N ATOM 114 CA LYS A 7 0.982 1.093 2.470 1.00 0.00 C ATOM 115 C LYS A 7 0.167 1.905 1.455 1.00 0.00 C ATOM 116 O LYS A 7 -0.271 3.000 1.749 1.00 0.00 O ATOM 117 CB LYS A 7 2.476 1.383 2.322 1.00 0.00 C ATOM 118 CG LYS A 7 3.088 1.650 3.700 1.00 0.00 C ATOM 119 CD LYS A 7 2.784 0.477 4.635 1.00 0.00 C ATOM 120 CE LYS A 7 2.463 1.011 6.034 1.00 0.00 C ATOM 121 NZ LYS A 7 2.186 -0.201 6.854 1.00 0.00 N ATOM 0 H LYS A 7 1.701 -0.909 2.270 1.00 0.00 H new ATOM 0 HA LYS A 7 0.613 1.367 3.458 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.975 0.537 1.849 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.626 2.246 1.673 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.166 1.786 3.610 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.684 2.573 4.116 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.942 -0.099 4.252 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.638 -0.198 4.679 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.299 1.580 6.441 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.602 1.679 6.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.957 0.084 7.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.381 -0.719 6.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.025 -0.815 6.861 1.00 0.00 H new ATOM 135 N PRO A 8 -0.018 1.336 0.291 1.00 0.00 N ATOM 136 CA PRO A 8 -0.808 2.061 -0.741 1.00 0.00 C ATOM 137 C PRO A 8 -2.096 1.296 -1.064 1.00 0.00 C ATOM 138 O PRO A 8 -3.185 1.824 -0.960 1.00 0.00 O ATOM 139 CB PRO A 8 0.111 2.097 -1.957 1.00 0.00 C ATOM 140 CG PRO A 8 1.022 0.931 -1.781 1.00 0.00 C ATOM 141 CD PRO A 8 1.179 0.718 -0.300 1.00 0.00 C ATOM 0 HA PRO A 8 -1.111 3.056 -0.416 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.457 2.019 -2.884 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.670 3.032 -2.003 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.608 0.042 -2.257 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.988 1.122 -2.248 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.239 -0.343 -0.056 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.091 1.183 0.073 1.00 0.00 H new ATOM 149 N ILE A 9 -1.977 0.058 -1.458 1.00 0.00 N ATOM 150 CA ILE A 9 -3.192 -0.740 -1.792 1.00 0.00 C ATOM 151 C ILE A 9 -4.276 -0.525 -0.733 1.00 0.00 C ATOM 152 O ILE A 9 -5.453 -0.667 -0.999 1.00 0.00 O ATOM 153 CB ILE A 9 -2.722 -2.194 -1.789 1.00 0.00 C ATOM 154 CG1 ILE A 9 -1.859 -2.452 -3.026 1.00 0.00 C ATOM 155 CG2 ILE A 9 -3.936 -3.124 -1.811 1.00 0.00 C ATOM 156 CD1 ILE A 9 -0.693 -3.369 -2.652 1.00 0.00 C ATOM 0 H ILE A 9 -1.091 -0.436 -1.563 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.624 -0.452 -2.750 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.136 -2.385 -0.890 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.459 -2.911 -3.812 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.482 -1.509 -3.422 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.600 -4.161 -1.809 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.551 -2.940 -0.930 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.523 -2.935 -2.710 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.078 -3.553 -3.533 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.088 -2.892 -1.880 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.081 -4.316 -2.276 1.00 0.00 H new ATOM 168 N LYS A 10 -3.889 -0.187 0.465 1.00 0.00 N ATOM 169 CA LYS A 10 -4.900 0.033 1.539 1.00 0.00 C ATOM 170 C LYS A 10 -5.838 1.181 1.158 1.00 0.00 C ATOM 171 O LYS A 10 -7.024 1.138 1.416 1.00 0.00 O ATOM 172 CB LYS A 10 -4.085 0.394 2.782 1.00 0.00 C ATOM 173 CG LYS A 10 -4.928 0.147 4.034 1.00 0.00 C ATOM 174 CD LYS A 10 -6.243 0.921 3.926 1.00 0.00 C ATOM 175 CE LYS A 10 -6.772 1.227 5.328 1.00 0.00 C ATOM 176 NZ LYS A 10 -8.092 1.878 5.106 1.00 0.00 N ATOM 0 H LYS A 10 -2.918 -0.053 0.748 1.00 0.00 H new ATOM 0 HA LYS A 10 -5.526 -0.844 1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.175 -0.205 2.820 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.778 1.439 2.738 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.129 -0.918 4.145 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.380 0.462 4.922 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.087 1.848 3.374 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.976 0.338 3.369 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.875 0.317 5.919 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.094 1.885 5.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.519 2.119 6.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.962 2.745 4.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.719 1.226 4.593 1.00 0.00 H new ATOM 190 N LYS A 11 -5.314 2.206 0.549 1.00 0.00 N ATOM 191 CA LYS A 11 -6.174 3.359 0.154 1.00 0.00 C ATOM 192 C LYS A 11 -6.997 3.009 -1.089 1.00 0.00 C ATOM 193 O LYS A 11 -8.182 3.269 -1.155 1.00 0.00 O ATOM 194 CB LYS A 11 -5.198 4.495 -0.153 1.00 0.00 C ATOM 195 CG LYS A 11 -4.353 4.792 1.086 1.00 0.00 C ATOM 196 CD LYS A 11 -5.015 5.907 1.899 1.00 0.00 C ATOM 197 CE LYS A 11 -4.127 6.264 3.093 1.00 0.00 C ATOM 198 NZ LYS A 11 -3.338 7.446 2.645 1.00 0.00 N ATOM 0 H LYS A 11 -4.327 2.297 0.307 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.883 3.629 0.936 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.554 4.219 -0.988 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.746 5.388 -0.455 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.253 3.894 1.695 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.347 5.091 0.790 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.171 6.785 1.272 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.997 5.585 2.246 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.725 6.499 3.974 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.475 5.433 3.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.704 7.751 3.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.774 7.190 1.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.985 8.223 2.401 1.00 0.00 H new ATOM 212 N LEU A 12 -6.378 2.425 -2.078 1.00 0.00 N ATOM 213 CA LEU A 12 -7.123 2.064 -3.317 1.00 0.00 C ATOM 214 C LEU A 12 -7.948 0.794 -3.092 1.00 0.00 C ATOM 215 O LEU A 12 -8.907 0.535 -3.792 1.00 0.00 O ATOM 216 CB LEU A 12 -6.040 1.824 -4.367 1.00 0.00 C ATOM 217 CG LEU A 12 -5.106 3.033 -4.422 1.00 0.00 C ATOM 218 CD1 LEU A 12 -3.865 2.684 -5.246 1.00 0.00 C ATOM 219 CD2 LEU A 12 -5.837 4.209 -5.074 1.00 0.00 C ATOM 0 H LEU A 12 -5.387 2.182 -2.081 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.823 2.842 -3.621 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.474 0.925 -4.122 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.495 1.658 -5.343 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.804 3.306 -3.411 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.200 3.546 -5.285 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.345 1.845 -4.783 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.165 2.411 -6.258 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.173 5.073 -5.115 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.138 3.935 -6.085 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.721 4.458 -4.487 1.00 0.00 H new ATOM 231 N PHE A 13 -7.584 -0.001 -2.123 1.00 0.00 N ATOM 232 CA PHE A 13 -8.352 -1.252 -1.860 1.00 0.00 C ATOM 233 C PHE A 13 -9.077 -1.156 -0.515 1.00 0.00 C ATOM 234 O PHE A 13 -8.797 -1.906 0.399 1.00 0.00 O ATOM 235 CB PHE A 13 -7.301 -2.363 -1.826 1.00 0.00 C ATOM 236 CG PHE A 13 -7.842 -3.591 -2.519 1.00 0.00 C ATOM 237 CD1 PHE A 13 -8.883 -4.323 -1.936 1.00 0.00 C ATOM 238 CD2 PHE A 13 -7.302 -3.996 -3.746 1.00 0.00 C ATOM 239 CE1 PHE A 13 -9.383 -5.462 -2.580 1.00 0.00 C ATOM 240 CE2 PHE A 13 -7.802 -5.134 -4.389 1.00 0.00 C ATOM 241 CZ PHE A 13 -8.843 -5.867 -3.806 1.00 0.00 C ATOM 0 H PHE A 13 -6.790 0.161 -1.503 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.114 -1.435 -2.618 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.387 -2.029 -2.317 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -7.040 -2.600 -0.794 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -9.300 -4.010 -0.990 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.500 -3.430 -4.196 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.185 -6.028 -2.130 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.385 -5.447 -5.335 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.229 -6.745 -4.302 1.00 0.00 H new