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 -70:sc= 1.22 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 -13.050 6.077 -3.722 1.00 1.00 N ATOM 76 CA LYS A 76 -14.209 6.718 -4.372 1.00 1.00 C ATOM 77 C LYS A 76 -14.783 5.890 -5.525 1.00 1.00 C ATOM 78 O LYS A 76 -15.983 5.947 -5.773 1.00 1.00 O ATOM 79 CB LYS A 76 -13.853 8.131 -4.859 1.00 1.00 C ATOM 80 CG LYS A 76 -13.584 9.158 -3.749 1.00 1.00 C ATOM 81 CD LYS A 76 -13.412 10.547 -4.393 1.00 1.00 C ATOM 82 CE LYS A 76 -12.908 11.630 -3.428 1.00 1.00 C ATOM 83 NZ LYS A 76 -13.928 12.013 -2.406 1.00 1.00 N ATOM 0 HA LYS A 76 -14.986 6.785 -3.611 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -12.970 8.067 -5.494 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -14.668 8.499 -5.482 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -14.410 9.171 -3.038 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -12.688 8.886 -3.192 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -12.714 10.465 -5.226 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -14.369 10.863 -4.809 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -12.011 11.272 -2.923 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -12.622 12.514 -3.998 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -13.536 12.746 -1.782 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -14.776 12.382 -2.883 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -14.184 11.178 -1.841 1.00 1.00 H new ATOM 97 N TYR A 77 -13.961 5.073 -6.189 1.00 1.00 N ATOM 98 CA TYR A 77 -14.342 4.335 -7.401 1.00 1.00 C ATOM 99 C TYR A 77 -13.802 2.900 -7.357 1.00 1.00 C ATOM 100 O TYR A 77 -12.691 2.686 -6.868 1.00 1.00 O ATOM 101 CB TYR A 77 -13.787 5.058 -8.644 1.00 1.00 C ATOM 102 CG TYR A 77 -13.999 6.562 -8.692 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.065 7.410 -8.068 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.089 7.119 -9.389 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.221 8.807 -8.125 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.231 8.521 -9.467 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.301 9.370 -8.829 1.00 1.00 C ATOM 108 OH TYR A 77 -14.432 10.724 -8.891 1.00 1.00 O ATOM 0 H TYR A 77 -12.999 4.902 -5.898 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.430 4.295 -7.454 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.717 4.860 -8.707 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.245 4.618 -9.530 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.223 6.985 -7.542 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.815 6.474 -9.863 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.510 9.449 -7.627 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.056 8.947 -10.018 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.228 10.952 -9.415 1.00 1.00 H new ATOM 118 N ARG A 78 -14.549 1.936 -7.909 1.00 1.00 N ATOM 119 CA ARG A 78 -14.132 0.530 -8.055 1.00 1.00 C ATOM 120 C ARG A 78 -14.647 -0.081 -9.363 1.00 1.00 C ATOM 121 O ARG A 78 -15.852 -0.245 -9.541 1.00 1.00 O ATOM 122 CB ARG A 78 -14.600 -0.287 -6.836 1.00 1.00 C ATOM 123 CG ARG A 78 -14.049 -1.724 -6.892 1.00 1.00 C ATOM 124 CD ARG A 78 -14.283 -2.469 -5.576 1.00 1.00 C ATOM 125 NE ARG A 78 -13.606 -3.784 -5.595 1.00 1.00 N ATOM 126 CZ ARG A 78 -14.129 -4.969 -5.864 1.00 1.00 C ATOM 127 NH1 ARG A 78 -15.378 -5.120 -6.207 1.00 1.00 N ATOM 128 NH2 ARG A 78 -13.391 -6.039 -5.797 1.00 1.00 N ATOM 0 H ARG A 78 -15.484 2.113 -8.277 1.00 1.00 H new ATOM 0 HA ARG A 78 -13.043 0.501 -8.099 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.267 0.199 -5.919 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.689 -0.312 -6.807 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.527 -2.266 -7.708 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.981 -1.697 -7.110 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.909 -1.873 -4.743 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -15.352 -2.607 -5.415 1.00 1.00 H new ATOM 0 HE ARG A 78 -12.611 -3.776 -5.373 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -15.990 -4.307 -6.276 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -15.743 -6.051 -6.406 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -12.408 -5.965 -5.537 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -13.796 -6.952 -6.005 1.00 1.00 H new ATOM 142 N ASP A 79 -13.730 -0.441 -10.256 1.00 1.00 N ATOM 143 CA ASP A 79 -14.009 -1.094 -11.539 1.00 1.00 C ATOM 144 C ASP A 79 -14.638 -2.496 -11.340 1.00 1.00 C ATOM 145 O ASP A 79 -13.975 -3.375 -10.779 1.00 1.00 O ATOM 146 CB ASP A 79 -12.692 -1.243 -12.305 1.00 1.00 C ATOM 147 CG ASP A 79 -12.898 -2.064 -13.584 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.734 -1.676 -14.434 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.255 -3.132 -13.700 1.00 1.00 O ATOM 0 H ASP A 79 -12.734 -0.282 -10.104 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.719 -0.480 -12.093 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.300 -0.258 -12.558 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.950 -1.728 -11.671 1.00 1.00 H new ATOM 154 N PRO A 80 -15.873 -2.767 -11.811 1.00 1.00 N ATOM 155 CA PRO A 80 -16.518 -4.072 -11.631 1.00 1.00 C ATOM 156 C PRO A 80 -15.896 -5.201 -12.475 1.00 1.00 C ATOM 157 O PRO A 80 -16.067 -6.376 -12.140 1.00 1.00 O ATOM 158 CB PRO A 80 -17.989 -3.847 -11.989 1.00 1.00 C ATOM 159 CG PRO A 80 -17.938 -2.697 -12.990 1.00 1.00 C ATOM 160 CD PRO A 80 -16.790 -1.843 -12.458 1.00 1.00 C ATOM 0 HA PRO A 80 -16.385 -4.417 -10.606 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.437 -4.740 -12.425 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.581 -3.589 -11.111 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.745 -3.050 -14.003 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.876 -2.143 -13.019 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.296 -1.305 -13.267 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -17.153 -1.095 -11.753 1.00 1.00 H new ATOM 168 N ALA A 81 -15.184 -4.874 -13.559 1.00 1.00 N ATOM 169 CA ALA A 81 -14.593 -5.862 -14.467 1.00 1.00 C ATOM 170 C ALA A 81 -13.329 -6.548 -13.901 1.00 1.00 C ATOM 171 O ALA A 81 -13.084 -7.720 -14.204 1.00 1.00 O ATOM 172 CB ALA A 81 -14.302 -5.161 -15.800 1.00 1.00 C ATOM 0 H ALA A 81 -15.001 -3.909 -13.833 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.307 -6.674 -14.605 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.861 -5.873 -16.497 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.231 -4.773 -16.217 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.607 -4.338 -15.634 1.00 1.00 H new ATOM 178 N THR A 82 -12.541 -5.848 -13.071 1.00 1.00 N ATOM 179 CA THR A 82 -11.236 -6.318 -12.552 1.00 1.00 C ATOM 180 C THR A 82 -11.034 -6.125 -11.043 1.00 1.00 C ATOM 181 O THR A 82 -10.143 -6.747 -10.463 1.00 1.00 O ATOM 182 CB THR A 82 -10.062 -5.650 -13.272 1.00 1.00 C ATOM 183 OG1 THR A 82 -10.014 -4.264 -13.039 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.103 -5.922 -14.771 1.00 1.00 C ATOM 0 H THR A 82 -12.793 -4.920 -12.732 1.00 1.00 H new ATOM 0 HA THR A 82 -11.257 -7.390 -12.750 1.00 1.00 H new ATOM 0 HB THR A 82 -9.156 -6.092 -12.858 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.765 -3.830 -13.494 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.256 -5.434 -15.253 1.00 1.00 H new ATOM 0 HG22 THR A 82 -10.051 -6.996 -14.947 1.00 1.00 H new ATOM 0 HG23 THR A 82 -11.032 -5.531 -15.187 1.00 1.00 H new ATOM 192 N GLY A 83 -11.849 -5.285 -10.388 1.00 1.00 N ATOM 193 CA GLY A 83 -11.758 -4.988 -8.952 1.00 1.00 C ATOM 194 C GLY A 83 -10.799 -3.846 -8.580 1.00 1.00 C ATOM 195 O GLY A 83 -10.664 -3.540 -7.392 1.00 1.00 O ATOM 0 H GLY A 83 -12.606 -4.783 -10.852 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.754 -4.739 -8.585 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.442 -5.891 -8.430 1.00 1.00 H new ATOM 199 N LYS A 84 -10.135 -3.215 -9.562 1.00 1.00 N ATOM 200 CA LYS A 84 -9.256 -2.040 -9.382 1.00 1.00 C ATOM 201 C LYS A 84 -9.998 -0.852 -8.760 1.00 1.00 C ATOM 202 O LYS A 84 -11.190 -0.672 -9.000 1.00 1.00 O ATOM 203 CB LYS A 84 -8.642 -1.643 -10.735 1.00 1.00 C ATOM 204 CG LYS A 84 -7.594 -2.678 -11.163 1.00 1.00 C ATOM 205 CD LYS A 84 -6.988 -2.332 -12.531 1.00 1.00 C ATOM 206 CE LYS A 84 -5.991 -3.422 -12.955 1.00 1.00 C ATOM 207 NZ LYS A 84 -5.383 -3.129 -14.281 1.00 1.00 N ATOM 0 H LYS A 84 -10.195 -3.515 -10.535 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.464 -2.318 -8.687 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.424 -1.572 -11.491 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.182 -0.658 -10.659 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.803 -2.727 -10.415 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.053 -3.666 -11.206 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.779 -2.241 -13.276 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.485 -1.367 -12.481 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.204 -3.507 -12.205 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -6.500 -4.385 -12.993 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.716 -3.887 -14.532 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -6.131 -3.073 -15.001 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -4.876 -2.222 -14.238 1.00 1.00 H new ATOM 221 N THR A 85 -9.293 -0.021 -7.992 1.00 1.00 N ATOM 222 CA THR A 85 -9.870 1.107 -7.228 1.00 1.00 C ATOM 223 C THR A 85 -9.121 2.428 -7.427 1.00 1.00 C ATOM 224 O THR A 85 -7.949 2.448 -7.814 1.00 1.00 O ATOM 225 CB THR A 85 -9.916 0.806 -5.716 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.650 0.376 -5.254 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.936 -0.271 -5.367 1.00 1.00 C ATOM 0 H THR A 85 -8.283 -0.107 -7.875 1.00 1.00 H new ATOM 0 HA THR A 85 -10.879 1.220 -7.625 1.00 1.00 H new ATOM 0 HB THR A 85 -10.208 1.738 -5.231 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.698 0.191 -4.293 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.928 -0.445 -4.291 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.929 0.055 -5.675 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.681 -1.195 -5.886 1.00 1.00 H new ATOM 235 N TRP A 86 -9.807 3.546 -7.149 1.00 1.00 N ATOM 236 CA TRP A 86 -9.238 4.903 -7.135 1.00 1.00 C ATOM 237 C TRP A 86 -9.955 5.787 -6.093 1.00 1.00 C ATOM 238 O TRP A 86 -11.054 5.449 -5.646 1.00 1.00 O ATOM 239 CB TRP A 86 -9.274 5.488 -8.558 1.00 1.00 C ATOM 240 CG TRP A 86 -8.590 6.810 -8.732 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.299 7.078 -8.432 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.150 8.074 -9.208 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.039 8.419 -8.644 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.156 9.089 -9.091 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.411 8.469 -9.694 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.420 10.436 -9.366 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.696 9.825 -9.952 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.714 10.810 -9.767 1.00 1.00 C ATOM 0 H TRP A 86 -10.801 3.532 -6.921 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.193 4.866 -6.826 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.816 4.770 -9.238 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.315 5.595 -8.861 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.580 6.354 -8.080 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.132 8.858 -8.489 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.171 7.722 -9.872 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.640 11.177 -9.271 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.680 10.109 -10.295 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -9.951 11.851 -9.932 1.00 1.00 H new ATOM 259 N SER A 87 -9.374 6.932 -5.718 1.00 1.00 N ATOM 260 CA SER A 87 -9.817 7.751 -4.568 1.00 1.00 C ATOM 261 C SER A 87 -9.878 9.271 -4.787 1.00 1.00 C ATOM 262 O SER A 87 -10.049 10.021 -3.825 1.00 1.00 O ATOM 263 CB SER A 87 -8.876 7.435 -3.391 1.00 1.00 C ATOM 264 OG SER A 87 -7.541 7.785 -3.739 1.00 1.00 O ATOM 0 H SER A 87 -8.571 7.327 -6.207 1.00 1.00 H new ATOM 0 HA SER A 87 -10.855 7.476 -4.383 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.188 7.987 -2.505 1.00 1.00 H new ATOM 0 HB3 SER A 87 -8.932 6.375 -3.142 1.00 1.00 H new ATOM 0 HG SER A 87 -6.944 7.585 -2.988 1.00 1.00 H new ATOM 483 N PHE A 103 -19.041 3.052 -11.875 1.00 1.00 N ATOM 484 CA PHE A 103 -18.126 2.472 -10.867 1.00 1.00 C ATOM 485 C PHE A 103 -17.889 3.362 -9.628 1.00 1.00 C ATOM 486 O PHE A 103 -17.077 3.011 -8.770 1.00 1.00 O ATOM 487 CB PHE A 103 -16.820 2.021 -11.556 1.00 1.00 C ATOM 488 CG PHE A 103 -16.423 2.825 -12.771 1.00 1.00 C ATOM 489 CD1 PHE A 103 -15.960 4.139 -12.612 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.592 2.283 -14.059 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.686 4.918 -13.744 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.324 3.072 -15.190 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.882 4.393 -15.033 1.00 1.00 C ATOM 0 HA PHE A 103 -18.620 1.596 -10.446 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -16.010 2.068 -10.829 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.925 0.977 -11.850 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -15.815 4.548 -11.623 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.927 1.263 -14.177 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.322 5.928 -13.625 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.458 2.661 -16.180 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.692 5.007 -15.901 1.00 1.00 H new ATOM 503 N LEU A 104 -18.580 4.502 -9.494 1.00 1.00 N ATOM 504 CA LEU A 104 -18.596 5.300 -8.257 1.00 1.00 C ATOM 505 C LEU A 104 -19.134 4.460 -7.082 1.00 1.00 C ATOM 506 O LEU A 104 -20.250 3.937 -7.148 1.00 1.00 O ATOM 507 CB LEU A 104 -19.455 6.567 -8.457 1.00 1.00 C ATOM 508 CG LEU A 104 -18.633 7.830 -8.759 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.548 8.962 -9.223 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.861 8.325 -7.530 1.00 1.00 C ATOM 0 H LEU A 104 -19.147 4.900 -10.243 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.576 5.604 -8.020 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -20.155 6.395 -9.275 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.050 6.737 -7.560 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.924 7.558 -9.540 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.951 9.850 -9.433 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -20.075 8.657 -10.127 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.272 9.189 -8.440 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.295 9.219 -7.792 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.563 8.561 -6.730 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -17.175 7.547 -7.193 1.00 1.00 H new