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= -0.0273 USER MOD Single : A 82 THR OG1 : rot -59:sc= 1.28 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 -13.101 5.909 -3.661 1.00 1.00 N ATOM 76 CA LYS A 76 -14.222 6.667 -4.249 1.00 1.00 C ATOM 77 C LYS A 76 -14.769 6.003 -5.519 1.00 1.00 C ATOM 78 O LYS A 76 -15.917 6.234 -5.877 1.00 1.00 O ATOM 79 CB LYS A 76 -13.779 8.124 -4.463 1.00 1.00 C ATOM 80 CG LYS A 76 -14.907 9.069 -4.912 1.00 1.00 C ATOM 81 CD LYS A 76 -14.416 10.527 -4.928 1.00 1.00 C ATOM 82 CE LYS A 76 -15.476 11.445 -5.555 1.00 1.00 C ATOM 83 NZ LYS A 76 -15.035 12.870 -5.577 1.00 1.00 N ATOM 0 HA LYS A 76 -15.064 6.666 -3.557 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.352 8.502 -3.534 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -12.985 8.144 -5.210 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.253 8.785 -5.906 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -15.759 8.974 -4.239 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -14.198 10.855 -3.912 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -13.486 10.598 -5.492 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -15.687 11.114 -6.572 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -16.407 11.362 -4.993 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -15.778 13.457 -6.008 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -14.858 13.194 -4.605 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -14.161 12.954 -6.134 1.00 1.00 H new ATOM 97 N TYR A 77 -13.992 5.120 -6.154 1.00 1.00 N ATOM 98 CA TYR A 77 -14.355 4.419 -7.388 1.00 1.00 C ATOM 99 C TYR A 77 -13.775 2.995 -7.382 1.00 1.00 C ATOM 100 O TYR A 77 -12.659 2.792 -6.894 1.00 1.00 O ATOM 101 CB TYR A 77 -13.801 5.196 -8.598 1.00 1.00 C ATOM 102 CG TYR A 77 -14.006 6.701 -8.592 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.089 7.522 -7.913 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.077 7.285 -9.294 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.233 8.923 -7.939 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.203 8.690 -9.350 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.283 9.513 -8.670 1.00 1.00 C ATOM 108 OH TYR A 77 -14.395 10.869 -8.711 1.00 1.00 O ATOM 0 H TYR A 77 -13.065 4.866 -5.812 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.441 4.357 -7.455 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.731 4.998 -8.669 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.260 4.793 -9.501 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.270 7.076 -7.368 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.803 6.658 -9.790 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.537 9.546 -7.397 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.007 9.136 -9.916 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.170 11.117 -9.257 1.00 1.00 H new ATOM 118 N ARG A 78 -14.486 2.021 -7.964 1.00 1.00 N ATOM 119 CA ARG A 78 -14.004 0.643 -8.166 1.00 1.00 C ATOM 120 C ARG A 78 -14.560 0.029 -9.455 1.00 1.00 C ATOM 121 O ARG A 78 -15.768 -0.126 -9.600 1.00 1.00 O ATOM 122 CB ARG A 78 -14.354 -0.225 -6.943 1.00 1.00 C ATOM 123 CG ARG A 78 -13.687 -1.607 -7.027 1.00 1.00 C ATOM 124 CD ARG A 78 -13.859 -2.410 -5.733 1.00 1.00 C ATOM 125 NE ARG A 78 -12.857 -3.491 -5.659 1.00 1.00 N ATOM 126 CZ ARG A 78 -12.813 -4.494 -4.803 1.00 1.00 C ATOM 127 NH1 ARG A 78 -13.727 -4.671 -3.892 1.00 1.00 N ATOM 128 NH2 ARG A 78 -11.828 -5.345 -4.849 1.00 1.00 N ATOM 0 H ARG A 78 -15.432 2.169 -8.316 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.920 0.678 -8.272 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.033 0.281 -6.032 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.435 -0.345 -6.877 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.115 -2.166 -7.859 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.625 -1.484 -7.238 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.755 -1.750 -4.872 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.863 -2.833 -5.691 1.00 1.00 H new ATOM 0 HE ARG A 78 -12.109 -3.459 -6.352 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -14.511 -4.022 -3.823 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -13.659 -5.459 -3.248 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -11.092 -5.236 -5.546 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -11.793 -6.121 -4.188 1.00 1.00 H new ATOM 142 N ASP A 79 -13.668 -0.347 -10.366 1.00 1.00 N ATOM 143 CA ASP A 79 -13.987 -1.036 -11.619 1.00 1.00 C ATOM 144 C ASP A 79 -14.585 -2.440 -11.363 1.00 1.00 C ATOM 145 O ASP A 79 -13.882 -3.291 -10.808 1.00 1.00 O ATOM 146 CB ASP A 79 -12.699 -1.188 -12.437 1.00 1.00 C ATOM 147 CG ASP A 79 -12.931 -2.064 -13.674 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.848 -1.759 -14.468 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.227 -3.090 -13.810 1.00 1.00 O ATOM 0 H ASP A 79 -12.669 -0.176 -10.252 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.728 -0.444 -12.157 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.342 -0.205 -12.745 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.920 -1.630 -11.816 1.00 1.00 H new ATOM 154 N PRO A 80 -15.832 -2.745 -11.775 1.00 1.00 N ATOM 155 CA PRO A 80 -16.437 -4.060 -11.551 1.00 1.00 C ATOM 156 C PRO A 80 -15.857 -5.175 -12.440 1.00 1.00 C ATOM 157 O PRO A 80 -15.990 -6.354 -12.106 1.00 1.00 O ATOM 158 CB PRO A 80 -17.934 -3.862 -11.811 1.00 1.00 C ATOM 159 CG PRO A 80 -17.964 -2.740 -12.844 1.00 1.00 C ATOM 160 CD PRO A 80 -16.785 -1.859 -12.426 1.00 1.00 C ATOM 0 HA PRO A 80 -16.226 -4.401 -10.537 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.400 -4.771 -12.191 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.467 -3.586 -10.901 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.844 -3.121 -13.858 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.906 -2.193 -12.819 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.336 -1.372 -13.292 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -17.109 -1.069 -11.748 1.00 1.00 H new ATOM 168 N ALA A 81 -15.217 -4.832 -13.566 1.00 1.00 N ATOM 169 CA ALA A 81 -14.684 -5.804 -14.525 1.00 1.00 C ATOM 170 C ALA A 81 -13.394 -6.508 -14.040 1.00 1.00 C ATOM 171 O ALA A 81 -13.193 -7.689 -14.336 1.00 1.00 O ATOM 172 CB ALA A 81 -14.456 -5.080 -15.858 1.00 1.00 C ATOM 0 H ALA A 81 -15.054 -3.862 -13.838 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.413 -6.606 -14.641 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -14.059 -5.783 -16.590 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.402 -4.676 -16.219 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.745 -4.266 -15.713 1.00 1.00 H new ATOM 178 N THR A 82 -12.545 -5.812 -13.271 1.00 1.00 N ATOM 179 CA THR A 82 -11.231 -6.304 -12.799 1.00 1.00 C ATOM 180 C THR A 82 -10.974 -6.112 -11.298 1.00 1.00 C ATOM 181 O THR A 82 -10.057 -6.728 -10.751 1.00 1.00 O ATOM 182 CB THR A 82 -10.070 -5.678 -13.577 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.961 -4.291 -13.351 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.186 -5.958 -15.069 1.00 1.00 C ATOM 0 H THR A 82 -12.753 -4.867 -12.949 1.00 1.00 H new ATOM 0 HA THR A 82 -11.278 -7.377 -12.986 1.00 1.00 H new ATOM 0 HB THR A 82 -9.161 -6.148 -13.203 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.793 -3.849 -13.622 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.346 -5.500 -15.592 1.00 1.00 H new ATOM 0 HG22 THR A 82 -10.175 -7.035 -15.239 1.00 1.00 H new ATOM 0 HG23 THR A 82 -11.120 -5.540 -15.446 1.00 1.00 H new ATOM 192 N GLY A 83 -11.770 -5.278 -10.614 1.00 1.00 N ATOM 193 CA GLY A 83 -11.683 -5.024 -9.170 1.00 1.00 C ATOM 194 C GLY A 83 -10.788 -3.843 -8.763 1.00 1.00 C ATOM 195 O GLY A 83 -10.703 -3.553 -7.566 1.00 1.00 O ATOM 0 H GLY A 83 -12.514 -4.746 -11.065 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.688 -4.845 -8.788 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.312 -5.925 -8.681 1.00 1.00 H new ATOM 199 N LYS A 84 -10.132 -3.169 -9.722 1.00 1.00 N ATOM 200 CA LYS A 84 -9.236 -2.010 -9.503 1.00 1.00 C ATOM 201 C LYS A 84 -9.951 -0.834 -8.829 1.00 1.00 C ATOM 202 O LYS A 84 -11.127 -0.596 -9.086 1.00 1.00 O ATOM 203 CB LYS A 84 -8.637 -1.572 -10.850 1.00 1.00 C ATOM 204 CG LYS A 84 -7.627 -2.614 -11.345 1.00 1.00 C ATOM 205 CD LYS A 84 -7.043 -2.228 -12.711 1.00 1.00 C ATOM 206 CE LYS A 84 -6.094 -3.330 -13.202 1.00 1.00 C ATOM 207 NZ LYS A 84 -5.506 -3.001 -14.532 1.00 1.00 N ATOM 0 H LYS A 84 -10.210 -3.421 -10.707 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.443 -2.324 -8.824 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.431 -1.447 -11.586 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.148 -0.604 -10.741 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.820 -2.714 -10.619 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.113 -3.587 -11.418 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.847 -2.080 -13.432 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.507 -1.282 -12.633 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.294 -3.471 -12.475 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -6.635 -4.274 -13.267 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.871 -3.769 -14.830 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -6.268 -2.891 -15.231 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -4.968 -2.113 -14.464 1.00 1.00 H new ATOM 221 N THR A 85 -9.234 -0.069 -8.006 1.00 1.00 N ATOM 222 CA THR A 85 -9.782 1.012 -7.154 1.00 1.00 C ATOM 223 C THR A 85 -9.063 2.353 -7.344 1.00 1.00 C ATOM 224 O THR A 85 -7.892 2.400 -7.728 1.00 1.00 O ATOM 225 CB THR A 85 -9.695 0.644 -5.659 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.395 0.192 -5.325 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.689 -0.446 -5.263 1.00 1.00 C ATOM 0 H THR A 85 -8.225 -0.179 -7.903 1.00 1.00 H new ATOM 0 HA THR A 85 -10.820 1.121 -7.468 1.00 1.00 H new ATOM 0 HB THR A 85 -9.937 1.556 -5.114 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.362 -0.034 -4.372 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.584 -0.666 -4.201 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.704 -0.103 -5.464 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.489 -1.348 -5.841 1.00 1.00 H new ATOM 235 N TRP A 86 -9.764 3.452 -7.035 1.00 1.00 N ATOM 236 CA TRP A 86 -9.219 4.819 -6.994 1.00 1.00 C ATOM 237 C TRP A 86 -10.007 5.696 -6.000 1.00 1.00 C ATOM 238 O TRP A 86 -11.109 5.329 -5.588 1.00 1.00 O ATOM 239 CB TRP A 86 -9.210 5.392 -8.422 1.00 1.00 C ATOM 240 CG TRP A 86 -8.618 6.759 -8.574 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.360 7.125 -8.231 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.252 7.970 -9.088 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.195 8.480 -8.446 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.342 9.059 -8.939 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.516 8.261 -9.638 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.698 10.380 -9.240 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.891 9.587 -9.927 1.00 1.00 C ATOM 248 CH2 TRP A 86 -10.001 10.647 -9.693 1.00 1.00 C ATOM 0 H TRP A 86 -10.756 3.415 -6.799 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.192 4.804 -6.629 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.660 4.705 -9.065 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.236 5.419 -8.789 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.601 6.459 -7.848 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.330 8.988 -8.262 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.207 7.456 -9.841 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.982 11.181 -9.126 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.871 9.790 -10.332 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.317 11.666 -9.861 1.00 1.00 H new ATOM 259 N SER A 87 -9.475 6.860 -5.609 1.00 1.00 N ATOM 260 CA SER A 87 -10.011 7.683 -4.502 1.00 1.00 C ATOM 261 C SER A 87 -10.128 9.194 -4.751 1.00 1.00 C ATOM 262 O SER A 87 -10.786 9.878 -3.966 1.00 1.00 O ATOM 263 CB SER A 87 -9.116 7.465 -3.276 1.00 1.00 C ATOM 264 OG SER A 87 -7.800 7.922 -3.565 1.00 1.00 O ATOM 0 H SER A 87 -8.652 7.267 -6.053 1.00 1.00 H new ATOM 0 HA SER A 87 -11.039 7.345 -4.371 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.519 8.002 -2.417 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.096 6.408 -3.010 1.00 1.00 H new ATOM 0 HG SER A 87 -7.227 7.785 -2.782 1.00 1.00 H new ATOM 483 N PHE A 103 -18.956 3.110 -11.910 1.00 1.00 N ATOM 484 CA PHE A 103 -18.021 2.540 -10.923 1.00 1.00 C ATOM 485 C PHE A 103 -17.793 3.421 -9.673 1.00 1.00 C ATOM 486 O PHE A 103 -17.036 3.038 -8.779 1.00 1.00 O ATOM 487 CB PHE A 103 -16.698 2.133 -11.616 1.00 1.00 C ATOM 488 CG PHE A 103 -16.440 2.698 -13.001 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.363 4.089 -13.196 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.321 1.831 -14.105 1.00 1.00 C ATOM 491 CE1 PHE A 103 -16.193 4.603 -14.490 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.142 2.352 -15.399 1.00 1.00 C ATOM 493 CZ PHE A 103 -16.082 3.739 -15.591 1.00 1.00 C ATOM 0 HA PHE A 103 -18.496 1.644 -10.524 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.872 2.431 -10.970 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.673 1.045 -11.684 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.435 4.759 -12.352 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.367 0.762 -13.957 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -16.147 5.671 -14.640 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.051 1.685 -16.243 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.951 4.142 -16.584 1.00 1.00 H new ATOM 503 N LEU A 104 -18.450 4.583 -9.574 1.00 1.00 N ATOM 504 CA LEU A 104 -18.508 5.432 -8.375 1.00 1.00 C ATOM 505 C LEU A 104 -18.994 4.685 -7.115 1.00 1.00 C ATOM 506 O LEU A 104 -19.838 3.789 -7.181 1.00 1.00 O ATOM 507 CB LEU A 104 -19.415 6.648 -8.665 1.00 1.00 C ATOM 508 CG LEU A 104 -18.652 7.970 -8.856 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.602 9.063 -9.337 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.994 8.462 -7.563 1.00 1.00 C ATOM 0 H LEU A 104 -18.976 4.974 -10.356 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.491 5.755 -8.155 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -20.000 6.446 -9.562 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.122 6.764 -7.843 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.874 7.769 -9.593 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -19.050 9.993 -9.468 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -20.045 8.767 -10.288 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.391 9.210 -8.599 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.469 9.398 -7.755 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.759 8.624 -6.804 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -17.284 7.714 -7.209 1.00 1.00 H new