USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 116 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 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 82 THR OG1 : rot -79:sc= 1.25 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N LYS A 76 -12.912 5.926 -3.660 1.00 1.00 N ATOM 76 CA LYS A 76 -14.089 6.644 -4.191 1.00 1.00 C ATOM 77 C LYS A 76 -14.716 5.922 -5.399 1.00 1.00 C ATOM 78 O LYS A 76 -15.913 6.052 -5.643 1.00 1.00 O ATOM 79 CB LYS A 76 -13.696 8.109 -4.477 1.00 1.00 C ATOM 80 CG LYS A 76 -14.891 8.998 -4.864 1.00 1.00 C ATOM 81 CD LYS A 76 -14.480 10.479 -4.932 1.00 1.00 C ATOM 82 CE LYS A 76 -15.605 11.394 -5.446 1.00 1.00 C ATOM 83 NZ LYS A 76 -16.703 11.573 -4.450 1.00 1.00 N ATOM 0 HA LYS A 76 -14.881 6.651 -3.442 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.213 8.527 -3.594 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -12.961 8.130 -5.282 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.286 8.682 -5.830 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -15.692 8.873 -4.136 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -14.174 10.811 -3.940 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -13.612 10.580 -5.583 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -15.188 12.369 -5.700 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -16.017 10.975 -6.364 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -17.434 12.197 -4.847 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -17.123 10.648 -4.226 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -16.319 11.998 -3.582 1.00 1.00 H new ATOM 97 N TYR A 77 -13.942 5.089 -6.101 1.00 1.00 N ATOM 98 CA TYR A 77 -14.350 4.367 -7.314 1.00 1.00 C ATOM 99 C TYR A 77 -13.801 2.932 -7.294 1.00 1.00 C ATOM 100 O TYR A 77 -12.697 2.704 -6.792 1.00 1.00 O ATOM 101 CB TYR A 77 -13.808 5.101 -8.554 1.00 1.00 C ATOM 102 CG TYR A 77 -14.059 6.594 -8.629 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.211 7.473 -7.931 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.072 7.116 -9.458 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.389 8.865 -8.032 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.224 8.511 -9.592 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.394 9.392 -8.866 1.00 1.00 C ATOM 108 OH TYR A 77 -14.549 10.742 -8.968 1.00 1.00 O ATOM 0 H TYR A 77 -12.978 4.890 -5.832 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.439 4.329 -7.350 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.732 4.935 -8.604 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.243 4.638 -9.440 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.418 7.077 -7.314 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.732 6.447 -9.991 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.753 9.531 -7.468 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -15.980 8.908 -10.254 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.285 10.941 -9.584 1.00 1.00 H new ATOM 118 N ARG A 78 -14.530 1.984 -7.894 1.00 1.00 N ATOM 119 CA ARG A 78 -14.143 0.573 -8.058 1.00 1.00 C ATOM 120 C ARG A 78 -14.651 0.014 -9.394 1.00 1.00 C ATOM 121 O ARG A 78 -15.855 -0.090 -9.607 1.00 1.00 O ATOM 122 CB ARG A 78 -14.683 -0.244 -6.869 1.00 1.00 C ATOM 123 CG ARG A 78 -14.213 -1.710 -6.925 1.00 1.00 C ATOM 124 CD ARG A 78 -14.602 -2.495 -5.665 1.00 1.00 C ATOM 125 NE ARG A 78 -16.067 -2.676 -5.554 1.00 1.00 N ATOM 126 CZ ARG A 78 -16.721 -3.198 -4.528 1.00 1.00 C ATOM 127 NH1 ARG A 78 -16.112 -3.618 -3.456 1.00 1.00 N ATOM 128 NH2 ARG A 78 -18.017 -3.313 -4.564 1.00 1.00 N ATOM 0 H ARG A 78 -15.445 2.185 -8.297 1.00 1.00 H new ATOM 0 HA ARG A 78 -13.056 0.500 -8.073 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.351 0.209 -5.935 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.772 -0.211 -6.869 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.646 -2.195 -7.800 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -13.130 -1.738 -7.048 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -14.116 -3.471 -5.682 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.234 -1.971 -4.783 1.00 1.00 H new ATOM 0 HE ARG A 78 -16.629 -2.368 -6.347 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -15.097 -3.550 -3.387 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -16.650 -4.014 -2.686 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -18.534 -3.000 -5.386 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -18.515 -3.716 -3.771 1.00 1.00 H new ATOM 142 N ASP A 79 -13.732 -0.366 -10.276 1.00 1.00 N ATOM 143 CA ASP A 79 -14.017 -0.991 -11.569 1.00 1.00 C ATOM 144 C ASP A 79 -14.697 -2.372 -11.395 1.00 1.00 C ATOM 145 O ASP A 79 -14.091 -3.265 -10.792 1.00 1.00 O ATOM 146 CB ASP A 79 -12.701 -1.176 -12.331 1.00 1.00 C ATOM 147 CG ASP A 79 -12.942 -1.946 -13.636 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.628 -1.414 -14.541 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.494 -3.112 -13.716 1.00 1.00 O ATOM 0 H ASP A 79 -12.733 -0.244 -10.107 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.698 -0.343 -12.121 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.261 -0.203 -12.551 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.986 -1.716 -11.710 1.00 1.00 H new ATOM 154 N PRO A 80 -15.920 -2.603 -11.917 1.00 1.00 N ATOM 155 CA PRO A 80 -16.640 -3.864 -11.717 1.00 1.00 C ATOM 156 C PRO A 80 -16.052 -5.059 -12.494 1.00 1.00 C ATOM 157 O PRO A 80 -16.292 -6.207 -12.113 1.00 1.00 O ATOM 158 CB PRO A 80 -18.083 -3.574 -12.147 1.00 1.00 C ATOM 159 CG PRO A 80 -17.934 -2.453 -13.173 1.00 1.00 C ATOM 160 CD PRO A 80 -16.759 -1.650 -12.626 1.00 1.00 C ATOM 0 HA PRO A 80 -16.562 -4.175 -10.675 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.556 -4.455 -12.581 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.699 -3.265 -11.302 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.729 -2.842 -14.170 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.838 -1.849 -13.246 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.207 -1.168 -13.432 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -17.103 -0.860 -11.958 1.00 1.00 H new ATOM 168 N ALA A 81 -15.295 -4.821 -13.570 1.00 1.00 N ATOM 169 CA ALA A 81 -14.722 -5.876 -14.410 1.00 1.00 C ATOM 170 C ALA A 81 -13.467 -6.544 -13.804 1.00 1.00 C ATOM 171 O ALA A 81 -13.211 -7.722 -14.072 1.00 1.00 O ATOM 172 CB ALA A 81 -14.419 -5.276 -15.789 1.00 1.00 C ATOM 0 H ALA A 81 -15.061 -3.880 -13.885 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.454 -6.680 -14.489 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.991 -6.044 -16.434 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.341 -4.902 -16.234 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.709 -4.456 -15.681 1.00 1.00 H new ATOM 178 N THR A 82 -12.700 -5.821 -12.979 1.00 1.00 N ATOM 179 CA THR A 82 -11.385 -6.255 -12.456 1.00 1.00 C ATOM 180 C THR A 82 -11.191 -6.068 -10.946 1.00 1.00 C ATOM 181 O THR A 82 -10.284 -6.672 -10.367 1.00 1.00 O ATOM 182 CB THR A 82 -10.233 -5.542 -13.163 1.00 1.00 C ATOM 183 OG1 THR A 82 -10.249 -4.159 -12.917 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.243 -5.805 -14.662 1.00 1.00 C ATOM 0 H THR A 82 -12.976 -4.897 -12.645 1.00 1.00 H new ATOM 0 HA THR A 82 -11.375 -7.326 -12.661 1.00 1.00 H new ATOM 0 HB THR A 82 -9.313 -5.954 -12.749 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.922 -3.733 -13.488 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.409 -5.281 -15.129 1.00 1.00 H new ATOM 0 HG22 THR A 82 -10.147 -6.875 -14.844 1.00 1.00 H new ATOM 0 HG23 THR A 82 -11.180 -5.447 -15.088 1.00 1.00 H new ATOM 192 N GLY A 83 -12.012 -5.240 -10.287 1.00 1.00 N ATOM 193 CA GLY A 83 -11.889 -4.916 -8.861 1.00 1.00 C ATOM 194 C GLY A 83 -10.855 -3.823 -8.535 1.00 1.00 C ATOM 195 O GLY A 83 -10.645 -3.529 -7.354 1.00 1.00 O ATOM 0 H GLY A 83 -12.795 -4.768 -10.739 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.863 -4.598 -8.490 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.622 -5.823 -8.318 1.00 1.00 H new ATOM 199 N LYS A 84 -10.212 -3.213 -9.546 1.00 1.00 N ATOM 200 CA LYS A 84 -9.307 -2.052 -9.401 1.00 1.00 C ATOM 201 C LYS A 84 -10.032 -0.852 -8.782 1.00 1.00 C ATOM 202 O LYS A 84 -11.226 -0.668 -9.006 1.00 1.00 O ATOM 203 CB LYS A 84 -8.711 -1.682 -10.769 1.00 1.00 C ATOM 204 CG LYS A 84 -7.682 -2.734 -11.200 1.00 1.00 C ATOM 205 CD LYS A 84 -7.101 -2.417 -12.587 1.00 1.00 C ATOM 206 CE LYS A 84 -6.117 -3.519 -13.001 1.00 1.00 C ATOM 207 NZ LYS A 84 -5.518 -3.256 -14.341 1.00 1.00 N ATOM 0 H LYS A 84 -10.308 -3.520 -10.514 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.499 -2.329 -8.724 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.505 -1.613 -11.513 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.238 -0.701 -10.715 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.876 -2.778 -10.468 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.151 -3.718 -11.217 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.905 -2.340 -13.319 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.594 -1.452 -12.568 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.324 -3.595 -12.257 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -6.633 -4.479 -13.016 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.859 -4.023 -14.583 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -6.272 -3.209 -15.055 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -5.004 -2.352 -14.320 1.00 1.00 H new ATOM 221 N THR A 85 -9.310 -0.013 -8.040 1.00 1.00 N ATOM 222 CA THR A 85 -9.877 1.125 -7.278 1.00 1.00 C ATOM 223 C THR A 85 -9.113 2.437 -7.477 1.00 1.00 C ATOM 224 O THR A 85 -7.938 2.445 -7.853 1.00 1.00 O ATOM 225 CB THR A 85 -9.940 0.823 -5.767 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.682 0.383 -5.292 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.981 -0.244 -5.428 1.00 1.00 C ATOM 0 H THR A 85 -8.298 -0.097 -7.943 1.00 1.00 H new ATOM 0 HA THR A 85 -10.882 1.253 -7.680 1.00 1.00 H new ATOM 0 HB THR A 85 -10.226 1.756 -5.282 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.741 0.198 -4.331 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.985 -0.419 -4.352 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.967 0.096 -5.744 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.734 -1.171 -5.946 1.00 1.00 H new ATOM 235 N TRP A 86 -9.793 3.557 -7.196 1.00 1.00 N ATOM 236 CA TRP A 86 -9.222 4.913 -7.179 1.00 1.00 C ATOM 237 C TRP A 86 -9.939 5.778 -6.125 1.00 1.00 C ATOM 238 O TRP A 86 -11.018 5.407 -5.662 1.00 1.00 O ATOM 239 CB TRP A 86 -9.284 5.504 -8.596 1.00 1.00 C ATOM 240 CG TRP A 86 -8.620 6.836 -8.766 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.320 7.115 -8.512 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.223 8.103 -9.169 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.094 8.467 -8.687 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.234 9.128 -9.079 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.517 8.497 -9.550 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.531 10.478 -9.312 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.831 9.850 -9.771 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.848 10.839 -9.637 1.00 1.00 C ATOM 0 H TRP A 86 -10.787 3.545 -6.967 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.173 4.884 -6.886 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.824 4.797 -9.287 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.330 5.599 -8.886 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.574 6.392 -8.218 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.191 8.919 -8.543 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.284 7.747 -9.675 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.758 11.229 -9.243 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.838 10.129 -10.046 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.103 11.878 -9.784 1.00 1.00 H new ATOM 259 N SER A 87 -9.388 6.936 -5.749 1.00 1.00 N ATOM 260 CA SER A 87 -9.841 7.731 -4.583 1.00 1.00 C ATOM 261 C SER A 87 -10.047 9.240 -4.797 1.00 1.00 C ATOM 262 O SER A 87 -10.242 9.975 -3.826 1.00 1.00 O ATOM 263 CB SER A 87 -8.834 7.497 -3.444 1.00 1.00 C ATOM 264 OG SER A 87 -7.537 7.916 -3.852 1.00 1.00 O ATOM 0 H SER A 87 -8.605 7.360 -6.246 1.00 1.00 H new ATOM 0 HA SER A 87 -10.846 7.375 -4.357 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.141 8.049 -2.556 1.00 1.00 H new ATOM 0 HB3 SER A 87 -8.816 6.441 -3.173 1.00 1.00 H new ATOM 0 HG SER A 87 -6.900 7.766 -3.122 1.00 1.00 H new ATOM 483 N PHE A 103 -19.039 3.057 -11.965 1.00 1.00 N ATOM 484 CA PHE A 103 -18.027 2.506 -11.045 1.00 1.00 C ATOM 485 C PHE A 103 -17.771 3.362 -9.787 1.00 1.00 C ATOM 486 O PHE A 103 -16.953 2.985 -8.947 1.00 1.00 O ATOM 487 CB PHE A 103 -16.747 2.182 -11.842 1.00 1.00 C ATOM 488 CG PHE A 103 -16.349 3.237 -12.848 1.00 1.00 C ATOM 489 CD1 PHE A 103 -15.837 4.462 -12.399 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.562 3.021 -14.222 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.555 5.478 -13.320 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.288 4.044 -15.145 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.788 5.276 -14.693 1.00 1.00 C ATOM 0 HA PHE A 103 -18.425 1.582 -10.626 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.925 2.038 -11.141 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.890 1.236 -12.364 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -15.661 4.622 -11.346 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.936 2.069 -14.567 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.157 6.421 -12.975 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.461 3.883 -16.199 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.583 6.068 -15.398 1.00 1.00 H new ATOM 503 N LEU A 104 -18.439 4.508 -9.619 1.00 1.00 N ATOM 504 CA LEU A 104 -18.438 5.267 -8.359 1.00 1.00 C ATOM 505 C LEU A 104 -18.955 4.389 -7.207 1.00 1.00 C ATOM 506 O LEU A 104 -19.962 3.696 -7.364 1.00 1.00 O ATOM 507 CB LEU A 104 -19.337 6.514 -8.494 1.00 1.00 C ATOM 508 CG LEU A 104 -18.564 7.801 -8.815 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.526 8.907 -9.248 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.779 8.309 -7.598 1.00 1.00 C ATOM 0 H LEU A 104 -18.999 4.939 -10.355 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.416 5.577 -8.142 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -20.073 6.337 -9.279 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -19.890 6.655 -7.565 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.869 7.559 -9.619 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.962 9.813 -9.472 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -20.070 8.589 -10.138 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.233 9.110 -8.444 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.245 9.221 -7.864 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.470 8.518 -6.781 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -17.064 7.549 -7.283 1.00 1.00 H new