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 -83:sc= 1.24 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 -12.937 6.024 -3.680 1.00 1.00 N ATOM 76 CA LYS A 76 -14.074 6.726 -4.312 1.00 1.00 C ATOM 77 C LYS A 76 -14.661 5.967 -5.510 1.00 1.00 C ATOM 78 O LYS A 76 -15.842 6.117 -5.802 1.00 1.00 O ATOM 79 CB LYS A 76 -13.685 8.174 -4.668 1.00 1.00 C ATOM 80 CG LYS A 76 -13.377 9.022 -3.421 1.00 1.00 C ATOM 81 CD LYS A 76 -13.083 10.497 -3.757 1.00 1.00 C ATOM 82 CE LYS A 76 -14.294 11.305 -4.263 1.00 1.00 C ATOM 83 NZ LYS A 76 -15.291 11.587 -3.185 1.00 1.00 N ATOM 0 HA LYS A 76 -14.878 6.763 -3.577 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -12.812 8.163 -5.321 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -14.497 8.638 -5.228 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -14.223 8.972 -2.736 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -12.520 8.595 -2.900 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -12.687 10.985 -2.866 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -12.300 10.532 -4.515 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -13.946 12.247 -4.686 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -14.781 10.755 -5.068 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -16.084 12.132 -3.579 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -15.647 10.690 -2.798 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -14.837 12.135 -2.427 1.00 1.00 H new ATOM 97 N TYR A 77 -13.887 5.094 -6.157 1.00 1.00 N ATOM 98 CA TYR A 77 -14.280 4.361 -7.370 1.00 1.00 C ATOM 99 C TYR A 77 -13.772 2.914 -7.312 1.00 1.00 C ATOM 100 O TYR A 77 -12.683 2.667 -6.788 1.00 1.00 O ATOM 101 CB TYR A 77 -13.686 5.058 -8.609 1.00 1.00 C ATOM 102 CG TYR A 77 -13.969 6.543 -8.766 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.237 7.479 -8.008 1.00 1.00 C ATOM 104 CD2 TYR A 77 -14.888 7.001 -9.725 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.450 8.863 -8.174 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.058 8.383 -9.940 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.359 9.321 -9.154 1.00 1.00 C ATOM 108 OH TYR A 77 -14.563 10.653 -9.354 1.00 1.00 O ATOM 0 H TYR A 77 -12.942 4.868 -5.846 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.368 4.352 -7.435 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.605 4.919 -8.590 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.058 4.546 -9.497 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.506 7.133 -7.293 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.466 6.292 -10.299 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.920 9.571 -7.554 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -15.729 8.726 -10.713 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.221 10.779 -10.069 1.00 1.00 H new ATOM 118 N ARG A 78 -14.520 1.976 -7.903 1.00 1.00 N ATOM 119 CA ARG A 78 -14.172 0.550 -8.028 1.00 1.00 C ATOM 120 C ARG A 78 -14.690 -0.030 -9.353 1.00 1.00 C ATOM 121 O ARG A 78 -15.897 -0.122 -9.570 1.00 1.00 O ATOM 122 CB ARG A 78 -14.736 -0.220 -6.818 1.00 1.00 C ATOM 123 CG ARG A 78 -14.306 -1.700 -6.828 1.00 1.00 C ATOM 124 CD ARG A 78 -14.743 -2.438 -5.555 1.00 1.00 C ATOM 125 NE ARG A 78 -16.212 -2.571 -5.468 1.00 1.00 N ATOM 126 CZ ARG A 78 -16.902 -3.041 -4.443 1.00 1.00 C ATOM 127 NH1 ARG A 78 -16.324 -3.456 -3.351 1.00 1.00 N ATOM 128 NH2 ARG A 78 -18.201 -3.105 -4.496 1.00 1.00 N ATOM 0 H ARG A 78 -15.422 2.195 -8.326 1.00 1.00 H new ATOM 0 HA ARG A 78 -13.087 0.445 -8.037 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.394 0.251 -5.896 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.824 -0.158 -6.823 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.735 -2.196 -7.699 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -13.222 -1.761 -6.928 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -14.288 -3.428 -5.536 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.375 -1.901 -4.681 1.00 1.00 H new ATOM 0 HE ARG A 78 -16.748 -2.269 -6.282 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -15.308 -3.424 -3.268 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -16.888 -3.813 -2.579 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -18.693 -2.791 -5.332 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -18.727 -3.469 -3.701 1.00 1.00 H new ATOM 142 N ASP A 79 -13.774 -0.445 -10.223 1.00 1.00 N ATOM 143 CA ASP A 79 -14.065 -1.101 -11.500 1.00 1.00 C ATOM 144 C ASP A 79 -14.759 -2.470 -11.290 1.00 1.00 C ATOM 145 O ASP A 79 -14.162 -3.354 -10.665 1.00 1.00 O ATOM 146 CB ASP A 79 -12.751 -1.320 -12.256 1.00 1.00 C ATOM 147 CG ASP A 79 -13.012 -2.070 -13.568 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.631 -1.493 -14.494 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.648 -3.266 -13.640 1.00 1.00 O ATOM 0 H ASP A 79 -12.774 -0.331 -10.056 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.739 -0.460 -12.069 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.279 -0.360 -12.465 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -12.057 -1.888 -11.636 1.00 1.00 H new ATOM 154 N PRO A 80 -15.985 -2.700 -11.801 1.00 1.00 N ATOM 155 CA PRO A 80 -16.721 -3.944 -11.556 1.00 1.00 C ATOM 156 C PRO A 80 -16.157 -5.170 -12.301 1.00 1.00 C ATOM 157 O PRO A 80 -16.416 -6.303 -11.886 1.00 1.00 O ATOM 158 CB PRO A 80 -18.164 -3.644 -11.978 1.00 1.00 C ATOM 159 CG PRO A 80 -18.005 -2.564 -13.047 1.00 1.00 C ATOM 160 CD PRO A 80 -16.816 -1.757 -12.536 1.00 1.00 C ATOM 0 HA PRO A 80 -16.638 -4.226 -10.506 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.659 -4.531 -12.374 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.763 -3.292 -11.138 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.810 -2.993 -14.030 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.901 -1.950 -13.139 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.263 -1.309 -13.362 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -17.145 -0.941 -11.893 1.00 1.00 H new ATOM 168 N ALA A 81 -15.391 -4.973 -13.383 1.00 1.00 N ATOM 169 CA ALA A 81 -14.843 -6.059 -14.198 1.00 1.00 C ATOM 170 C ALA A 81 -13.570 -6.702 -13.599 1.00 1.00 C ATOM 171 O ALA A 81 -13.307 -7.883 -13.844 1.00 1.00 O ATOM 172 CB ALA A 81 -14.571 -5.506 -15.599 1.00 1.00 C ATOM 0 H ALA A 81 -15.134 -4.045 -13.718 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.577 -6.864 -14.231 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -14.161 -6.296 -16.229 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.502 -5.142 -16.033 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.856 -4.686 -15.534 1.00 1.00 H new ATOM 178 N THR A 82 -12.793 -5.947 -12.809 1.00 1.00 N ATOM 179 CA THR A 82 -11.458 -6.353 -12.312 1.00 1.00 C ATOM 180 C THR A 82 -11.223 -6.122 -10.816 1.00 1.00 C ATOM 181 O THR A 82 -10.289 -6.698 -10.251 1.00 1.00 O ATOM 182 CB THR A 82 -10.339 -5.649 -13.077 1.00 1.00 C ATOM 183 OG1 THR A 82 -10.371 -4.259 -12.872 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.392 -5.958 -14.568 1.00 1.00 C ATOM 0 H THR A 82 -13.074 -5.020 -12.489 1.00 1.00 H new ATOM 0 HA THR A 82 -11.439 -7.429 -12.482 1.00 1.00 H new ATOM 0 HB THR A 82 -9.399 -6.036 -12.682 1.00 1.00 H new ATOM 0 HG1 THR A 82 -11.021 -3.853 -13.483 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.580 -5.438 -15.076 1.00 1.00 H new ATOM 0 HG22 THR A 82 -10.288 -7.032 -14.721 1.00 1.00 H new ATOM 0 HG23 THR A 82 -11.347 -5.625 -14.975 1.00 1.00 H new ATOM 192 N GLY A 83 -12.036 -5.286 -10.155 1.00 1.00 N ATOM 193 CA GLY A 83 -11.885 -4.931 -8.740 1.00 1.00 C ATOM 194 C GLY A 83 -10.845 -3.834 -8.454 1.00 1.00 C ATOM 195 O GLY A 83 -10.607 -3.519 -7.285 1.00 1.00 O ATOM 0 H GLY A 83 -12.832 -4.829 -10.600 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.852 -4.603 -8.358 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.609 -5.827 -8.183 1.00 1.00 H new ATOM 199 N LYS A 84 -10.223 -3.246 -9.491 1.00 1.00 N ATOM 200 CA LYS A 84 -9.331 -2.071 -9.391 1.00 1.00 C ATOM 201 C LYS A 84 -10.055 -0.869 -8.778 1.00 1.00 C ATOM 202 O LYS A 84 -11.256 -0.704 -8.973 1.00 1.00 O ATOM 203 CB LYS A 84 -8.773 -1.729 -10.784 1.00 1.00 C ATOM 204 CG LYS A 84 -7.758 -2.789 -11.226 1.00 1.00 C ATOM 205 CD LYS A 84 -7.210 -2.489 -12.631 1.00 1.00 C ATOM 206 CE LYS A 84 -6.237 -3.598 -13.062 1.00 1.00 C ATOM 207 NZ LYS A 84 -5.677 -3.354 -14.422 1.00 1.00 N ATOM 0 H LYS A 84 -10.328 -3.582 -10.448 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.503 -2.318 -8.727 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.588 -1.673 -11.506 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.298 -0.748 -10.762 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.935 -2.826 -10.513 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.230 -3.772 -11.220 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -8.032 -2.417 -13.343 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.701 -1.525 -12.634 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.422 -3.665 -12.341 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -6.753 -4.558 -13.050 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -5.026 -4.125 -14.673 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -6.452 -3.316 -15.115 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -5.162 -2.451 -14.428 1.00 1.00 H new ATOM 221 N THR A 85 -9.331 -0.004 -8.070 1.00 1.00 N ATOM 222 CA THR A 85 -9.902 1.147 -7.334 1.00 1.00 C ATOM 223 C THR A 85 -9.145 2.460 -7.564 1.00 1.00 C ATOM 224 O THR A 85 -7.986 2.467 -7.983 1.00 1.00 O ATOM 225 CB THR A 85 -9.958 0.878 -5.813 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.695 0.458 -5.335 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.984 -0.192 -5.443 1.00 1.00 C ATOM 0 H THR A 85 -8.317 -0.075 -7.984 1.00 1.00 H new ATOM 0 HA THR A 85 -10.909 1.260 -7.736 1.00 1.00 H new ATOM 0 HB THR A 85 -10.253 1.820 -5.351 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.748 0.294 -4.370 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.981 -0.341 -4.363 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.976 0.129 -5.763 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.728 -1.128 -5.939 1.00 1.00 H new ATOM 235 N TRP A 86 -9.811 3.585 -7.267 1.00 1.00 N ATOM 236 CA TRP A 86 -9.211 4.928 -7.233 1.00 1.00 C ATOM 237 C TRP A 86 -9.874 5.796 -6.146 1.00 1.00 C ATOM 238 O TRP A 86 -10.998 5.507 -5.724 1.00 1.00 O ATOM 239 CB TRP A 86 -9.281 5.562 -8.631 1.00 1.00 C ATOM 240 CG TRP A 86 -8.535 6.856 -8.778 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.207 7.033 -8.584 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.058 8.177 -9.106 1.00 1.00 C ATOM 243 NE1 TRP A 86 -6.886 8.367 -8.757 1.00 1.00 N ATOM 244 CE2 TRP A 86 -7.991 9.120 -9.085 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.345 8.679 -9.369 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.195 10.487 -9.315 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.571 10.049 -9.581 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.498 10.953 -9.551 1.00 1.00 C ATOM 0 H TRP A 86 -10.805 3.587 -7.038 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.158 4.853 -6.962 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.889 4.849 -9.357 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.327 5.732 -8.884 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.505 6.252 -8.332 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -5.945 8.747 -8.654 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.180 7.995 -9.409 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.361 11.173 -9.311 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.573 10.407 -9.767 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -9.675 12.007 -9.709 1.00 1.00 H new ATOM 259 N SER A 87 -9.214 6.883 -5.725 1.00 1.00 N ATOM 260 CA SER A 87 -9.608 7.664 -4.529 1.00 1.00 C ATOM 261 C SER A 87 -9.564 9.196 -4.678 1.00 1.00 C ATOM 262 O SER A 87 -9.565 9.907 -3.672 1.00 1.00 O ATOM 263 CB SER A 87 -8.722 7.243 -3.343 1.00 1.00 C ATOM 264 OG SER A 87 -8.557 5.831 -3.266 1.00 1.00 O ATOM 0 H SER A 87 -8.390 7.252 -6.200 1.00 1.00 H new ATOM 0 HA SER A 87 -10.660 7.429 -4.368 1.00 1.00 H new ATOM 0 HB2 SER A 87 -7.745 7.716 -3.437 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.164 7.606 -2.415 1.00 1.00 H new ATOM 0 HG SER A 87 -7.987 5.610 -2.500 1.00 1.00 H new ATOM 483 N PHE A 103 -19.093 3.038 -11.965 1.00 1.00 N ATOM 484 CA PHE A 103 -18.063 2.490 -11.067 1.00 1.00 C ATOM 485 C PHE A 103 -17.742 3.379 -9.845 1.00 1.00 C ATOM 486 O PHE A 103 -16.911 3.005 -9.016 1.00 1.00 O ATOM 487 CB PHE A 103 -16.826 2.100 -11.894 1.00 1.00 C ATOM 488 CG PHE A 103 -16.438 3.113 -12.946 1.00 1.00 C ATOM 489 CD1 PHE A 103 -15.821 4.312 -12.559 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.778 2.896 -14.294 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.549 5.300 -13.515 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.517 3.889 -15.250 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.912 5.094 -14.859 1.00 1.00 C ATOM 0 HA PHE A 103 -18.468 1.590 -10.605 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.983 1.954 -11.219 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -17.015 1.143 -12.380 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -15.556 4.474 -11.525 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -17.239 1.966 -14.592 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.062 6.218 -13.221 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.781 3.727 -16.285 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.725 5.865 -15.592 1.00 1.00 H new ATOM 503 N LEU A 104 -18.377 4.549 -9.691 1.00 1.00 N ATOM 504 CA LEU A 104 -18.321 5.338 -8.449 1.00 1.00 C ATOM 505 C LEU A 104 -18.868 4.487 -7.291 1.00 1.00 C ATOM 506 O LEU A 104 -19.928 3.871 -7.424 1.00 1.00 O ATOM 507 CB LEU A 104 -19.167 6.620 -8.595 1.00 1.00 C ATOM 508 CG LEU A 104 -18.343 7.859 -8.978 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.266 8.993 -9.424 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.507 8.376 -7.798 1.00 1.00 C ATOM 0 H LEU A 104 -18.944 4.977 -10.423 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.288 5.621 -8.246 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.934 6.455 -9.352 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -19.684 6.814 -7.655 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.679 7.556 -9.787 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.669 9.864 -9.692 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -19.847 8.671 -10.289 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -19.942 9.253 -8.610 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -16.939 9.252 -8.111 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.168 8.646 -6.975 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -16.819 7.596 -7.470 1.00 1.00 H new