USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=5 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+ 154:sc= 1.14 (180deg=0.674) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 82 THR OG1 : rot -61:sc= 0.92 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 -13.299 6.423 -4.032 1.00 1.00 N ATOM 76 CA LYS A 76 -14.468 6.905 -4.791 1.00 1.00 C ATOM 77 C LYS A 76 -14.981 5.883 -5.810 1.00 1.00 C ATOM 78 O LYS A 76 -16.179 5.834 -6.057 1.00 1.00 O ATOM 79 CB LYS A 76 -14.151 8.234 -5.487 1.00 1.00 C ATOM 80 CG LYS A 76 -14.002 9.432 -4.541 1.00 1.00 C ATOM 81 CD LYS A 76 -13.702 10.703 -5.359 1.00 1.00 C ATOM 82 CE LYS A 76 -13.659 12.006 -4.539 1.00 1.00 C ATOM 83 NZ LYS A 76 -12.652 11.978 -3.439 1.00 1.00 N ATOM 0 HA LYS A 76 -15.266 7.058 -4.065 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.228 8.120 -6.055 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -14.942 8.451 -6.204 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -14.916 9.567 -3.962 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -13.198 9.248 -3.829 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -12.744 10.576 -5.863 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -14.459 10.805 -6.136 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -13.436 12.839 -5.205 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -14.645 12.193 -4.115 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -12.350 12.949 -3.220 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -13.075 11.547 -2.592 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -11.828 11.419 -3.737 1.00 1.00 H new ATOM 97 N TYR A 77 -14.116 5.039 -6.373 1.00 1.00 N ATOM 98 CA TYR A 77 -14.459 4.151 -7.496 1.00 1.00 C ATOM 99 C TYR A 77 -13.851 2.753 -7.329 1.00 1.00 C ATOM 100 O TYR A 77 -12.763 2.615 -6.764 1.00 1.00 O ATOM 101 CB TYR A 77 -13.970 4.768 -8.821 1.00 1.00 C ATOM 102 CG TYR A 77 -14.385 6.202 -9.085 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.581 7.253 -8.609 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.531 6.494 -9.850 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.927 8.591 -8.875 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.873 7.831 -10.131 1.00 1.00 C ATOM 107 CZ TYR A 77 -15.075 8.888 -9.636 1.00 1.00 C ATOM 108 OH TYR A 77 -15.392 10.189 -9.888 1.00 1.00 O ATOM 0 H TYR A 77 -13.148 4.948 -6.064 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.544 4.046 -7.510 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.881 4.717 -8.841 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.333 4.150 -9.642 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.693 7.032 -8.036 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -16.149 5.690 -10.222 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -13.311 9.392 -8.495 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.747 8.049 -10.726 1.00 1.00 H new ATOM 0 HH TYR A 77 -16.210 10.228 -10.426 1.00 1.00 H new ATOM 118 N ARG A 78 -14.523 1.734 -7.884 1.00 1.00 N ATOM 119 CA ARG A 78 -14.069 0.333 -7.937 1.00 1.00 C ATOM 120 C ARG A 78 -14.487 -0.318 -9.261 1.00 1.00 C ATOM 121 O ARG A 78 -15.670 -0.544 -9.496 1.00 1.00 O ATOM 122 CB ARG A 78 -14.630 -0.443 -6.728 1.00 1.00 C ATOM 123 CG ARG A 78 -14.120 -1.899 -6.691 1.00 1.00 C ATOM 124 CD ARG A 78 -14.556 -2.627 -5.413 1.00 1.00 C ATOM 125 NE ARG A 78 -16.020 -2.849 -5.375 1.00 1.00 N ATOM 126 CZ ARG A 78 -16.719 -3.349 -4.370 1.00 1.00 C ATOM 127 NH1 ARG A 78 -16.159 -3.707 -3.250 1.00 1.00 N ATOM 128 NH2 ARG A 78 -18.010 -3.497 -4.471 1.00 1.00 N ATOM 0 H ARG A 78 -15.433 1.866 -8.326 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.980 0.306 -7.887 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.345 0.065 -5.807 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.719 -0.441 -6.769 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.496 -2.437 -7.561 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -13.032 -1.904 -6.758 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -14.042 -3.586 -5.348 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.255 -2.044 -4.543 1.00 1.00 H new ATOM 0 HE ARG A 78 -16.543 -2.589 -6.211 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -15.151 -3.605 -3.128 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -16.728 -4.089 -2.495 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -18.489 -3.226 -5.330 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -18.542 -3.884 -3.691 1.00 1.00 H new ATOM 142 N ASP A 79 -13.512 -0.633 -10.109 1.00 1.00 N ATOM 143 CA ASP A 79 -13.702 -1.303 -11.397 1.00 1.00 C ATOM 144 C ASP A 79 -14.280 -2.727 -11.219 1.00 1.00 C ATOM 145 O ASP A 79 -13.620 -3.571 -10.603 1.00 1.00 O ATOM 146 CB ASP A 79 -12.352 -1.384 -12.118 1.00 1.00 C ATOM 147 CG ASP A 79 -12.488 -2.178 -13.422 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.149 -1.694 -14.369 1.00 1.00 O ATOM 149 OD2 ASP A 79 -11.974 -3.319 -13.461 1.00 1.00 O ATOM 0 H ASP A 79 -12.533 -0.423 -9.914 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.416 -0.725 -11.984 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -11.987 -0.380 -12.333 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.615 -1.859 -11.471 1.00 1.00 H new ATOM 154 N PRO A 80 -15.477 -3.043 -11.749 1.00 1.00 N ATOM 155 CA PRO A 80 -16.114 -4.345 -11.537 1.00 1.00 C ATOM 156 C PRO A 80 -15.438 -5.504 -12.297 1.00 1.00 C ATOM 157 O PRO A 80 -15.619 -6.665 -11.927 1.00 1.00 O ATOM 158 CB PRO A 80 -17.569 -4.153 -11.982 1.00 1.00 C ATOM 159 CG PRO A 80 -17.482 -3.053 -13.036 1.00 1.00 C ATOM 160 CD PRO A 80 -16.360 -2.165 -12.500 1.00 1.00 C ATOM 0 HA PRO A 80 -16.029 -4.641 -10.491 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -17.986 -5.071 -12.395 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.207 -3.860 -11.149 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.246 -3.454 -14.022 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.421 -2.507 -13.131 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -15.825 -1.678 -13.315 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.758 -1.375 -11.863 1.00 1.00 H new ATOM 168 N ALA A 81 -14.658 -5.213 -13.346 1.00 1.00 N ATOM 169 CA ALA A 81 -13.987 -6.218 -14.172 1.00 1.00 C ATOM 170 C ALA A 81 -12.697 -6.790 -13.534 1.00 1.00 C ATOM 171 O ALA A 81 -12.332 -7.933 -13.822 1.00 1.00 O ATOM 172 CB ALA A 81 -13.704 -5.585 -15.539 1.00 1.00 C ATOM 0 H ALA A 81 -14.474 -4.256 -13.647 1.00 1.00 H new ATOM 0 HA ALA A 81 -14.647 -7.080 -14.272 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.203 -6.311 -16.179 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -14.643 -5.281 -16.001 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.064 -4.712 -15.410 1.00 1.00 H new ATOM 178 N THR A 82 -12.031 -6.031 -12.654 1.00 1.00 N ATOM 179 CA THR A 82 -10.714 -6.377 -12.074 1.00 1.00 C ATOM 180 C THR A 82 -10.595 -6.176 -10.558 1.00 1.00 C ATOM 181 O THR A 82 -9.712 -6.770 -9.931 1.00 1.00 O ATOM 182 CB THR A 82 -9.586 -5.579 -12.724 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.727 -4.201 -12.476 1.00 1.00 O ATOM 184 CG2 THR A 82 -9.508 -5.834 -14.222 1.00 1.00 C ATOM 0 H THR A 82 -12.394 -5.140 -12.315 1.00 1.00 H new ATOM 0 HA THR A 82 -10.626 -7.444 -12.279 1.00 1.00 H new ATOM 0 HB THR A 82 -8.655 -5.921 -12.272 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.575 -3.886 -12.853 1.00 1.00 H new ATOM 0 HG21 THR A 82 -8.694 -5.249 -14.649 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.326 -6.894 -14.402 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.448 -5.543 -14.690 1.00 1.00 H new ATOM 192 N GLY A 83 -11.451 -5.350 -9.949 1.00 1.00 N ATOM 193 CA GLY A 83 -11.390 -4.984 -8.529 1.00 1.00 C ATOM 194 C GLY A 83 -10.472 -3.789 -8.208 1.00 1.00 C ATOM 195 O GLY A 83 -10.365 -3.416 -7.036 1.00 1.00 O ATOM 0 H GLY A 83 -12.226 -4.906 -10.442 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.398 -4.753 -8.184 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.049 -5.849 -7.960 1.00 1.00 H new ATOM 199 N LYS A 84 -9.813 -3.183 -9.211 1.00 1.00 N ATOM 200 CA LYS A 84 -8.998 -1.956 -9.060 1.00 1.00 C ATOM 201 C LYS A 84 -9.825 -0.780 -8.526 1.00 1.00 C ATOM 202 O LYS A 84 -11.015 -0.675 -8.815 1.00 1.00 O ATOM 203 CB LYS A 84 -8.336 -1.604 -10.403 1.00 1.00 C ATOM 204 CG LYS A 84 -7.208 -2.594 -10.723 1.00 1.00 C ATOM 205 CD LYS A 84 -6.430 -2.182 -11.979 1.00 1.00 C ATOM 206 CE LYS A 84 -7.247 -2.377 -13.267 1.00 1.00 C ATOM 207 NZ LYS A 84 -6.429 -2.114 -14.485 1.00 1.00 N ATOM 0 H LYS A 84 -9.830 -3.535 -10.168 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.221 -2.153 -8.321 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.081 -1.623 -11.198 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -7.938 -0.590 -10.364 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.525 -2.654 -9.875 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -7.628 -3.590 -10.865 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -6.136 -1.136 -11.894 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -5.512 -2.767 -12.042 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -7.634 -3.395 -13.302 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -8.108 -1.709 -13.256 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -7.014 -2.256 -15.333 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -6.081 -1.134 -14.464 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -5.621 -2.768 -14.508 1.00 1.00 H new ATOM 221 N THR A 85 -9.196 0.125 -7.776 1.00 1.00 N ATOM 222 CA THR A 85 -9.866 1.256 -7.096 1.00 1.00 C ATOM 223 C THR A 85 -9.158 2.598 -7.312 1.00 1.00 C ATOM 224 O THR A 85 -7.970 2.643 -7.640 1.00 1.00 O ATOM 225 CB THR A 85 -10.001 1.010 -5.580 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.745 0.678 -5.013 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.980 -0.117 -5.252 1.00 1.00 C ATOM 0 H THR A 85 -8.189 0.101 -7.615 1.00 1.00 H new ATOM 0 HA THR A 85 -10.854 1.313 -7.553 1.00 1.00 H new ATOM 0 HB THR A 85 -10.382 1.940 -5.158 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.850 0.527 -4.050 1.00 1.00 H new ATOM 0 HG21 THR A 85 -11.036 -0.247 -4.171 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.967 0.135 -5.639 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.636 -1.043 -5.712 1.00 1.00 H new ATOM 235 N TRP A 86 -9.893 3.702 -7.112 1.00 1.00 N ATOM 236 CA TRP A 86 -9.360 5.073 -7.178 1.00 1.00 C ATOM 237 C TRP A 86 -10.140 6.033 -6.267 1.00 1.00 C ATOM 238 O TRP A 86 -11.274 5.745 -5.880 1.00 1.00 O ATOM 239 CB TRP A 86 -9.371 5.539 -8.644 1.00 1.00 C ATOM 240 CG TRP A 86 -8.726 6.869 -8.899 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.435 7.182 -8.637 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.324 8.089 -9.434 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.206 8.508 -8.950 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.337 9.119 -9.444 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.608 8.432 -9.900 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.618 10.430 -9.856 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.912 9.745 -10.300 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.929 10.747 -10.256 1.00 1.00 C ATOM 0 H TRP A 86 -10.889 3.668 -6.897 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.334 5.077 -6.809 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.867 4.787 -9.251 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.405 5.584 -8.986 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.697 6.499 -8.243 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.308 8.977 -8.830 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.374 7.672 -9.951 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.843 11.182 -9.866 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.908 9.985 -10.643 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.180 11.761 -10.529 1.00 1.00 H new ATOM 259 N SER A 87 -9.552 7.183 -5.922 1.00 1.00 N ATOM 260 CA SER A 87 -10.065 8.105 -4.884 1.00 1.00 C ATOM 261 C SER A 87 -9.969 9.603 -5.210 1.00 1.00 C ATOM 262 O SER A 87 -10.510 10.414 -4.458 1.00 1.00 O ATOM 263 CB SER A 87 -9.263 7.848 -3.601 1.00 1.00 C ATOM 264 OG SER A 87 -7.890 8.157 -3.819 1.00 1.00 O ATOM 0 H SER A 87 -8.691 7.512 -6.359 1.00 1.00 H new ATOM 0 HA SER A 87 -11.131 7.894 -4.795 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.657 8.457 -2.787 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.367 6.806 -3.299 1.00 1.00 H new ATOM 0 HG SER A 87 -7.383 7.993 -2.996 1.00 1.00 H new ATOM 483 N PHE A 103 -19.244 2.844 -11.962 1.00 1.00 N ATOM 484 CA PHE A 103 -18.356 2.123 -11.037 1.00 1.00 C ATOM 485 C PHE A 103 -17.923 2.998 -9.836 1.00 1.00 C ATOM 486 O PHE A 103 -16.988 2.656 -9.112 1.00 1.00 O ATOM 487 CB PHE A 103 -17.192 1.525 -11.858 1.00 1.00 C ATOM 488 CG PHE A 103 -16.616 2.450 -12.909 1.00 1.00 C ATOM 489 CD1 PHE A 103 -15.979 3.636 -12.518 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.783 2.166 -14.279 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.532 4.545 -13.486 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.328 3.075 -15.250 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.704 4.269 -14.853 1.00 1.00 C ATOM 0 HA PHE A 103 -18.887 1.298 -10.562 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -16.395 1.234 -11.174 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -17.540 0.615 -12.346 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -15.833 3.849 -11.469 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -17.262 1.247 -14.584 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.053 5.463 -13.180 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.458 2.856 -16.299 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.358 4.972 -15.596 1.00 1.00 H new ATOM 503 N LEU A 104 -18.596 4.134 -9.608 1.00 1.00 N ATOM 504 CA LEU A 104 -18.458 4.955 -8.399 1.00 1.00 C ATOM 505 C LEU A 104 -19.107 4.205 -7.221 1.00 1.00 C ATOM 506 O LEU A 104 -20.243 3.739 -7.331 1.00 1.00 O ATOM 507 CB LEU A 104 -19.094 6.340 -8.653 1.00 1.00 C ATOM 508 CG LEU A 104 -18.489 7.510 -7.846 1.00 1.00 C ATOM 509 CD1 LEU A 104 -18.943 8.835 -8.465 1.00 1.00 C ATOM 510 CD2 LEU A 104 -18.891 7.552 -6.372 1.00 1.00 C ATOM 0 H LEU A 104 -19.267 4.516 -10.275 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.411 5.124 -8.147 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.007 6.571 -9.715 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.158 6.278 -8.427 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.411 7.357 -7.889 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.519 9.665 -7.900 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -18.603 8.889 -9.499 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.031 8.896 -8.438 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -18.417 8.407 -5.890 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -19.974 7.645 -6.293 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -18.569 6.634 -5.881 1.00 1.00 H new