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 Set 1.1: A 82 THR OG1 : rot -20:sc= 2.1 USER MOD Set 1.2: A 84 LYS NZ :NH3+ -164:sc= 0.907 (180deg=0) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 TYR OH : rot 180:sc= -0.0116 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 -13.266 5.967 -3.857 1.00 1.00 N ATOM 76 CA LYS A 76 -14.456 6.589 -4.477 1.00 1.00 C ATOM 77 C LYS A 76 -14.986 5.787 -5.672 1.00 1.00 C ATOM 78 O LYS A 76 -16.174 5.847 -5.962 1.00 1.00 O ATOM 79 CB LYS A 76 -14.151 8.060 -4.816 1.00 1.00 C ATOM 80 CG LYS A 76 -15.375 8.855 -5.297 1.00 1.00 C ATOM 81 CD LYS A 76 -15.037 10.349 -5.423 1.00 1.00 C ATOM 82 CE LYS A 76 -16.179 11.111 -6.112 1.00 1.00 C ATOM 83 NZ LYS A 76 -15.912 12.577 -6.180 1.00 1.00 N ATOM 0 HA LYS A 76 -15.273 6.574 -3.756 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.737 8.548 -3.933 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -13.382 8.093 -5.588 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.709 8.470 -6.260 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -16.200 8.721 -4.597 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -14.858 10.770 -4.434 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -14.116 10.471 -5.993 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -16.319 10.721 -7.120 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -17.109 10.937 -5.571 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -16.707 13.053 -6.652 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -15.804 12.955 -5.217 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -15.038 12.746 -6.718 1.00 1.00 H new ATOM 97 N TYR A 77 -14.154 4.971 -6.319 1.00 1.00 N ATOM 98 CA TYR A 77 -14.519 4.156 -7.483 1.00 1.00 C ATOM 99 C TYR A 77 -13.857 2.777 -7.399 1.00 1.00 C ATOM 100 O TYR A 77 -12.730 2.671 -6.910 1.00 1.00 O ATOM 101 CB TYR A 77 -14.061 4.863 -8.771 1.00 1.00 C ATOM 102 CG TYR A 77 -14.513 6.301 -8.944 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.772 7.340 -8.345 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.621 6.619 -9.754 1.00 1.00 C ATOM 105 CE1 TYR A 77 -14.144 8.683 -8.541 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.993 7.962 -9.953 1.00 1.00 C ATOM 107 CZ TYR A 77 -15.257 9.001 -9.343 1.00 1.00 C ATOM 108 OH TYR A 77 -15.608 10.304 -9.517 1.00 1.00 O ATOM 0 H TYR A 77 -13.179 4.854 -6.042 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.602 4.029 -7.496 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.972 4.840 -8.805 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.419 4.287 -9.624 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.914 7.104 -7.732 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -16.187 5.829 -10.224 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -13.574 9.473 -8.075 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.844 8.198 -10.574 1.00 1.00 H new ATOM 0 HH TYR A 77 -16.396 10.356 -10.097 1.00 1.00 H new ATOM 118 N ARG A 78 -14.518 1.739 -7.927 1.00 1.00 N ATOM 119 CA ARG A 78 -13.946 0.392 -8.063 1.00 1.00 C ATOM 120 C ARG A 78 -14.425 -0.304 -9.342 1.00 1.00 C ATOM 121 O ARG A 78 -15.616 -0.554 -9.513 1.00 1.00 O ATOM 122 CB ARG A 78 -14.249 -0.449 -6.810 1.00 1.00 C ATOM 123 CG ARG A 78 -13.405 -1.733 -6.813 1.00 1.00 C ATOM 124 CD ARG A 78 -13.475 -2.496 -5.487 1.00 1.00 C ATOM 125 NE ARG A 78 -12.353 -3.450 -5.385 1.00 1.00 N ATOM 126 CZ ARG A 78 -12.187 -4.407 -4.491 1.00 1.00 C ATOM 127 NH1 ARG A 78 -13.065 -4.654 -3.560 1.00 1.00 N ATOM 128 NH2 ARG A 78 -11.113 -5.140 -4.522 1.00 1.00 N ATOM 0 H ARG A 78 -15.474 1.811 -8.275 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.864 0.493 -8.150 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.036 0.132 -5.913 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.309 -0.702 -6.781 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -13.745 -2.383 -7.619 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.367 -1.479 -7.026 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.441 -1.794 -4.654 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.423 -3.030 -5.416 1.00 1.00 H new ATOM 0 HE ARG A 78 -11.620 -3.359 -6.088 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -13.918 -4.098 -3.503 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -12.899 -5.403 -2.888 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -10.403 -4.974 -5.235 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -10.981 -5.880 -3.833 1.00 1.00 H new ATOM 142 N ASP A 79 -13.483 -0.635 -10.217 1.00 1.00 N ATOM 143 CA ASP A 79 -13.696 -1.337 -11.484 1.00 1.00 C ATOM 144 C ASP A 79 -14.301 -2.743 -11.268 1.00 1.00 C ATOM 145 O ASP A 79 -13.640 -3.588 -10.655 1.00 1.00 O ATOM 146 CB ASP A 79 -12.341 -1.473 -12.190 1.00 1.00 C ATOM 147 CG ASP A 79 -12.422 -2.420 -13.394 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.266 -2.193 -14.293 1.00 1.00 O ATOM 149 OD2 ASP A 79 -11.677 -3.428 -13.399 1.00 1.00 O ATOM 0 H ASP A 79 -12.501 -0.412 -10.058 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.401 -0.764 -12.086 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.003 -0.491 -12.521 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.598 -1.844 -11.484 1.00 1.00 H new ATOM 154 N PRO A 80 -15.514 -3.045 -11.769 1.00 1.00 N ATOM 155 CA PRO A 80 -16.152 -4.346 -11.557 1.00 1.00 C ATOM 156 C PRO A 80 -15.507 -5.495 -12.357 1.00 1.00 C ATOM 157 O PRO A 80 -15.687 -6.663 -12.000 1.00 1.00 O ATOM 158 CB PRO A 80 -17.619 -4.145 -11.956 1.00 1.00 C ATOM 159 CG PRO A 80 -17.551 -3.034 -13.000 1.00 1.00 C ATOM 160 CD PRO A 80 -16.411 -2.154 -12.489 1.00 1.00 C ATOM 0 HA PRO A 80 -16.037 -4.654 -10.518 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.052 -5.057 -12.367 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.232 -3.857 -11.102 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.343 -3.427 -13.995 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.489 -2.483 -13.065 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -15.895 -1.664 -13.315 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.787 -1.367 -11.836 1.00 1.00 H new ATOM 168 N ALA A 81 -14.754 -5.194 -13.424 1.00 1.00 N ATOM 169 CA ALA A 81 -14.139 -6.197 -14.295 1.00 1.00 C ATOM 170 C ALA A 81 -12.909 -6.891 -13.667 1.00 1.00 C ATOM 171 O ALA A 81 -12.732 -8.103 -13.834 1.00 1.00 O ATOM 172 CB ALA A 81 -13.770 -5.515 -15.617 1.00 1.00 C ATOM 0 H ALA A 81 -14.554 -4.235 -13.707 1.00 1.00 H new ATOM 0 HA ALA A 81 -14.862 -6.996 -14.458 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.309 -6.242 -16.285 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -14.670 -5.114 -16.083 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.068 -4.703 -15.424 1.00 1.00 H new ATOM 178 N THR A 82 -12.075 -6.143 -12.930 1.00 1.00 N ATOM 179 CA THR A 82 -10.785 -6.612 -12.378 1.00 1.00 C ATOM 180 C THR A 82 -10.507 -6.201 -10.921 1.00 1.00 C ATOM 181 O THR A 82 -9.574 -6.724 -10.309 1.00 1.00 O ATOM 182 CB THR A 82 -9.600 -6.186 -13.248 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.405 -4.788 -13.292 1.00 1.00 O ATOM 184 CG2 THR A 82 -9.732 -6.709 -14.671 1.00 1.00 C ATOM 0 H THR A 82 -12.279 -5.172 -12.693 1.00 1.00 H new ATOM 0 HA THR A 82 -10.889 -7.697 -12.384 1.00 1.00 H new ATOM 0 HB THR A 82 -8.728 -6.630 -12.768 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.233 -4.334 -13.030 1.00 1.00 H new ATOM 0 HG21 THR A 82 -8.872 -6.386 -15.258 1.00 1.00 H new ATOM 0 HG22 THR A 82 -9.773 -7.798 -14.656 1.00 1.00 H new ATOM 0 HG23 THR A 82 -10.645 -6.318 -15.119 1.00 1.00 H new ATOM 192 N GLY A 83 -11.306 -5.299 -10.336 1.00 1.00 N ATOM 193 CA GLY A 83 -11.246 -4.932 -8.909 1.00 1.00 C ATOM 194 C GLY A 83 -10.391 -3.703 -8.571 1.00 1.00 C ATOM 195 O GLY A 83 -10.277 -3.369 -7.389 1.00 1.00 O ATOM 0 H GLY A 83 -12.028 -4.792 -10.849 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.262 -4.753 -8.556 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -10.860 -5.784 -8.350 1.00 1.00 H new ATOM 199 N LYS A 84 -9.794 -3.034 -9.570 1.00 1.00 N ATOM 200 CA LYS A 84 -8.976 -1.807 -9.418 1.00 1.00 C ATOM 201 C LYS A 84 -9.757 -0.671 -8.753 1.00 1.00 C ATOM 202 O LYS A 84 -10.959 -0.559 -8.955 1.00 1.00 O ATOM 203 CB LYS A 84 -8.455 -1.354 -10.789 1.00 1.00 C ATOM 204 CG LYS A 84 -7.503 -2.391 -11.390 1.00 1.00 C ATOM 205 CD LYS A 84 -6.838 -1.843 -12.664 1.00 1.00 C ATOM 206 CE LYS A 84 -6.028 -2.918 -13.403 1.00 1.00 C ATOM 207 NZ LYS A 84 -6.888 -3.777 -14.267 1.00 1.00 N ATOM 0 H LYS A 84 -9.866 -3.338 -10.541 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.137 -2.050 -8.766 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.295 -1.193 -11.465 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -7.940 -0.399 -10.688 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.738 -2.657 -10.660 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.051 -3.304 -11.624 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.604 -1.446 -13.330 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.182 -1.013 -12.401 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.265 -2.438 -14.016 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -5.508 -3.542 -12.676 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -6.367 -4.638 -14.529 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -7.750 -4.038 -13.748 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -7.147 -3.254 -15.128 1.00 1.00 H new ATOM 221 N THR A 85 -9.083 0.202 -8.008 1.00 1.00 N ATOM 222 CA THR A 85 -9.703 1.305 -7.234 1.00 1.00 C ATOM 223 C THR A 85 -9.109 2.685 -7.546 1.00 1.00 C ATOM 224 O THR A 85 -7.959 2.806 -7.973 1.00 1.00 O ATOM 225 CB THR A 85 -9.596 1.060 -5.715 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.267 0.739 -5.349 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.509 -0.070 -5.242 1.00 1.00 C ATOM 0 H THR A 85 -8.068 0.172 -7.915 1.00 1.00 H new ATOM 0 HA THR A 85 -10.748 1.309 -7.544 1.00 1.00 H new ATOM 0 HB THR A 85 -9.909 1.988 -5.236 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.221 0.589 -4.382 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.396 -0.203 -4.166 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.545 0.180 -5.470 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.238 -0.994 -5.752 1.00 1.00 H new ATOM 235 N TRP A 86 -9.903 3.738 -7.306 1.00 1.00 N ATOM 236 CA TRP A 86 -9.480 5.149 -7.346 1.00 1.00 C ATOM 237 C TRP A 86 -10.276 5.981 -6.319 1.00 1.00 C ATOM 238 O TRP A 86 -11.310 5.519 -5.831 1.00 1.00 O ATOM 239 CB TRP A 86 -9.600 5.683 -8.786 1.00 1.00 C ATOM 240 CG TRP A 86 -9.042 7.062 -8.996 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.773 7.449 -8.734 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.736 8.268 -9.439 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.650 8.811 -8.946 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.833 9.368 -9.372 1.00 1.00 C ATOM 245 CE3 TRP A 86 -11.054 8.552 -9.842 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -9.230 10.683 -9.648 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -11.472 9.867 -10.113 1.00 1.00 C ATOM 248 CH2 TRP A 86 -10.570 10.935 -9.991 1.00 1.00 C ATOM 0 H TRP A 86 -10.890 3.630 -7.071 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.432 5.234 -7.058 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -9.089 4.993 -9.458 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.652 5.685 -9.071 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.977 6.795 -8.409 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.788 9.337 -8.804 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.760 7.742 -9.945 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -8.516 11.492 -9.598 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -12.491 10.056 -10.416 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.904 11.948 -10.160 1.00 1.00 H new ATOM 259 N SER A 87 -9.842 7.203 -5.991 1.00 1.00 N ATOM 260 CA SER A 87 -10.383 7.988 -4.853 1.00 1.00 C ATOM 261 C SER A 87 -10.663 9.481 -5.098 1.00 1.00 C ATOM 262 O SER A 87 -11.036 10.185 -4.158 1.00 1.00 O ATOM 263 CB SER A 87 -9.394 7.848 -3.685 1.00 1.00 C ATOM 264 OG SER A 87 -8.138 8.407 -4.051 1.00 1.00 O ATOM 0 H SER A 87 -9.103 7.685 -6.503 1.00 1.00 H new ATOM 0 HA SER A 87 -11.370 7.569 -4.655 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.785 8.354 -2.802 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.273 6.797 -3.422 1.00 1.00 H new ATOM 0 HG SER A 87 -7.510 8.318 -3.304 1.00 1.00 H new ATOM 483 N PHE A 103 -19.281 2.857 -11.936 1.00 1.00 N ATOM 484 CA PHE A 103 -18.406 2.120 -11.010 1.00 1.00 C ATOM 485 C PHE A 103 -17.976 2.969 -9.787 1.00 1.00 C ATOM 486 O PHE A 103 -17.074 2.587 -9.038 1.00 1.00 O ATOM 487 CB PHE A 103 -17.235 1.535 -11.824 1.00 1.00 C ATOM 488 CG PHE A 103 -16.646 2.480 -12.853 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.043 3.674 -12.427 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.779 2.218 -14.229 1.00 1.00 C ATOM 491 CE1 PHE A 103 -15.599 4.610 -13.365 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.321 3.155 -15.172 1.00 1.00 C ATOM 493 CZ PHE A 103 -15.738 4.358 -14.739 1.00 1.00 C ATOM 0 HA PHE A 103 -18.953 1.294 -10.556 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -16.447 1.232 -11.135 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -17.578 0.634 -12.332 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -15.922 3.870 -11.372 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -17.233 1.296 -14.561 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -15.147 5.532 -13.031 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.417 2.950 -16.228 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.398 5.086 -15.461 1.00 1.00 H new ATOM 503 N LEU A 104 -18.611 4.131 -9.570 1.00 1.00 N ATOM 504 CA LEU A 104 -18.474 4.936 -8.346 1.00 1.00 C ATOM 505 C LEU A 104 -19.075 4.145 -7.169 1.00 1.00 C ATOM 506 O LEU A 104 -20.183 3.613 -7.273 1.00 1.00 O ATOM 507 CB LEU A 104 -19.173 6.297 -8.570 1.00 1.00 C ATOM 508 CG LEU A 104 -18.643 7.479 -7.731 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.186 8.788 -8.310 1.00 1.00 C ATOM 510 CD2 LEU A 104 -19.040 7.449 -6.257 1.00 1.00 C ATOM 0 H LEU A 104 -19.246 4.545 -10.253 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.429 5.138 -8.109 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.085 6.558 -9.625 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.236 6.176 -8.359 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.557 7.400 -7.780 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.815 9.627 -7.722 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -18.854 8.894 -9.343 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.275 8.776 -8.278 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -18.622 8.318 -5.750 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -20.127 7.467 -6.172 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -18.655 6.540 -5.795 1.00 1.00 H new