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 -26:sc= 1.99 USER MOD Set 1.2: A 84 LYS NZ :NH3+ -166:sc= 0.862 (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 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 -12.950 5.973 -3.634 1.00 1.00 N ATOM 76 CA LYS A 76 -14.060 6.731 -4.249 1.00 1.00 C ATOM 77 C LYS A 76 -14.652 6.020 -5.478 1.00 1.00 C ATOM 78 O LYS A 76 -15.836 6.163 -5.768 1.00 1.00 O ATOM 79 CB LYS A 76 -13.600 8.179 -4.524 1.00 1.00 C ATOM 80 CG LYS A 76 -14.745 9.104 -4.971 1.00 1.00 C ATOM 81 CD LYS A 76 -14.283 10.570 -5.017 1.00 1.00 C ATOM 82 CE LYS A 76 -15.359 11.515 -5.575 1.00 1.00 C ATOM 83 NZ LYS A 76 -16.488 11.737 -4.623 1.00 1.00 N ATOM 0 HA LYS A 76 -14.892 6.778 -3.546 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.144 8.586 -3.622 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -12.829 8.168 -5.294 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.100 8.800 -5.956 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -15.586 9.005 -4.285 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -14.009 10.892 -4.012 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -13.386 10.645 -5.632 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -14.902 12.474 -5.819 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -15.750 11.103 -6.505 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -17.182 12.381 -5.052 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -16.945 10.828 -4.409 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -16.123 12.157 -3.744 1.00 1.00 H new ATOM 97 N TYR A 77 -13.857 5.183 -6.151 1.00 1.00 N ATOM 98 CA TYR A 77 -14.225 4.478 -7.384 1.00 1.00 C ATOM 99 C TYR A 77 -13.708 3.034 -7.349 1.00 1.00 C ATOM 100 O TYR A 77 -12.614 2.787 -6.832 1.00 1.00 O ATOM 101 CB TYR A 77 -13.617 5.209 -8.595 1.00 1.00 C ATOM 102 CG TYR A 77 -13.818 6.711 -8.652 1.00 1.00 C ATOM 103 CD1 TYR A 77 -12.943 7.554 -7.943 1.00 1.00 C ATOM 104 CD2 TYR A 77 -14.821 7.271 -9.463 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.078 8.952 -8.030 1.00 1.00 C ATOM 106 CE2 TYR A 77 -14.945 8.673 -9.567 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.081 9.519 -8.841 1.00 1.00 C ATOM 108 OH TYR A 77 -14.191 10.874 -8.931 1.00 1.00 O ATOM 0 H TYR A 77 -12.908 4.970 -5.843 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.312 4.462 -7.469 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.546 5.008 -8.612 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.037 4.774 -9.502 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.164 7.126 -7.329 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.497 6.628 -10.007 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.410 9.593 -7.473 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -15.705 9.100 -10.205 1.00 1.00 H new ATOM 0 HH TYR A 77 -14.931 11.103 -9.531 1.00 1.00 H new ATOM 118 N ARG A 78 -14.448 2.096 -7.951 1.00 1.00 N ATOM 119 CA ARG A 78 -14.028 0.704 -8.159 1.00 1.00 C ATOM 120 C ARG A 78 -14.558 0.143 -9.482 1.00 1.00 C ATOM 121 O ARG A 78 -15.767 0.091 -9.703 1.00 1.00 O ATOM 122 CB ARG A 78 -14.462 -0.162 -6.960 1.00 1.00 C ATOM 123 CG ARG A 78 -13.788 -1.543 -7.016 1.00 1.00 C ATOM 124 CD ARG A 78 -14.007 -2.364 -5.741 1.00 1.00 C ATOM 125 NE ARG A 78 -13.011 -3.451 -5.654 1.00 1.00 N ATOM 126 CZ ARG A 78 -13.006 -4.477 -4.821 1.00 1.00 C ATOM 127 NH1 ARG A 78 -13.954 -4.675 -3.950 1.00 1.00 N ATOM 128 NH2 ARG A 78 -12.021 -5.329 -4.852 1.00 1.00 N ATOM 0 H ARG A 78 -15.380 2.288 -8.317 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.940 0.681 -8.225 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.199 0.339 -6.029 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.546 -0.280 -6.963 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.176 -2.097 -7.870 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.718 -1.413 -7.180 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.928 -1.718 -4.866 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -15.013 -2.783 -5.738 1.00 1.00 H new ATOM 0 HE ARG A 78 -12.235 -3.404 -6.315 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -14.738 -4.025 -3.893 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -13.912 -5.480 -3.325 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -11.258 -5.203 -5.517 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -12.013 -6.122 -4.211 1.00 1.00 H new ATOM 142 N ASP A 79 -13.649 -0.303 -10.342 1.00 1.00 N ATOM 143 CA ASP A 79 -13.937 -0.970 -11.613 1.00 1.00 C ATOM 144 C ASP A 79 -14.660 -2.318 -11.388 1.00 1.00 C ATOM 145 O ASP A 79 -14.063 -3.222 -10.791 1.00 1.00 O ATOM 146 CB ASP A 79 -12.609 -1.221 -12.337 1.00 1.00 C ATOM 147 CG ASP A 79 -12.798 -2.139 -13.552 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.635 -1.823 -14.428 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.141 -3.206 -13.589 1.00 1.00 O ATOM 0 H ASP A 79 -12.649 -0.207 -10.168 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.591 -0.333 -12.208 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.184 -0.271 -12.660 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.896 -1.671 -11.646 1.00 1.00 H new ATOM 154 N PRO A 80 -15.902 -2.522 -11.869 1.00 1.00 N ATOM 155 CA PRO A 80 -16.631 -3.778 -11.670 1.00 1.00 C ATOM 156 C PRO A 80 -16.092 -4.952 -12.513 1.00 1.00 C ATOM 157 O PRO A 80 -16.346 -6.111 -12.175 1.00 1.00 O ATOM 158 CB PRO A 80 -18.085 -3.455 -12.024 1.00 1.00 C ATOM 159 CG PRO A 80 -17.953 -2.347 -13.068 1.00 1.00 C ATOM 160 CD PRO A 80 -16.732 -1.566 -12.586 1.00 1.00 C ATOM 0 HA PRO A 80 -16.515 -4.123 -10.643 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.605 -4.325 -12.424 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.647 -3.121 -11.152 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.804 -2.751 -14.069 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.844 -1.720 -13.106 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.190 -1.132 -13.426 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -17.027 -0.742 -11.937 1.00 1.00 H new ATOM 168 N ALA A 81 -15.352 -4.681 -13.599 1.00 1.00 N ATOM 169 CA ALA A 81 -14.854 -5.709 -14.517 1.00 1.00 C ATOM 170 C ALA A 81 -13.680 -6.530 -13.940 1.00 1.00 C ATOM 171 O ALA A 81 -13.617 -7.745 -14.155 1.00 1.00 O ATOM 172 CB ALA A 81 -14.458 -5.024 -15.831 1.00 1.00 C ATOM 0 H ALA A 81 -15.082 -3.734 -13.864 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.651 -6.433 -14.685 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -14.083 -5.770 -16.532 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.329 -4.528 -16.260 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.680 -4.286 -15.636 1.00 1.00 H new ATOM 178 N THR A 82 -12.769 -5.889 -13.197 1.00 1.00 N ATOM 179 CA THR A 82 -11.521 -6.492 -12.678 1.00 1.00 C ATOM 180 C THR A 82 -11.217 -6.181 -11.202 1.00 1.00 C ATOM 181 O THR A 82 -10.331 -6.807 -10.617 1.00 1.00 O ATOM 182 CB THR A 82 -10.306 -6.126 -13.531 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.998 -4.750 -13.501 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.489 -6.556 -14.981 1.00 1.00 C ATOM 0 H THR A 82 -12.876 -4.911 -12.930 1.00 1.00 H new ATOM 0 HA THR A 82 -11.709 -7.564 -12.742 1.00 1.00 H new ATOM 0 HB THR A 82 -9.473 -6.669 -13.085 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.808 -4.238 -13.297 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.606 -6.279 -15.557 1.00 1.00 H new ATOM 0 HG22 THR A 82 -10.627 -7.636 -15.025 1.00 1.00 H new ATOM 0 HG23 THR A 82 -11.365 -6.060 -15.400 1.00 1.00 H new ATOM 192 N GLY A 83 -11.947 -5.247 -10.576 1.00 1.00 N ATOM 193 CA GLY A 83 -11.875 -4.956 -9.135 1.00 1.00 C ATOM 194 C GLY A 83 -10.930 -3.814 -8.734 1.00 1.00 C ATOM 195 O GLY A 83 -10.825 -3.530 -7.539 1.00 1.00 O ATOM 0 H GLY A 83 -12.620 -4.659 -11.068 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.877 -4.715 -8.781 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.562 -5.862 -8.615 1.00 1.00 H new ATOM 199 N LYS A 84 -10.249 -3.164 -9.694 1.00 1.00 N ATOM 200 CA LYS A 84 -9.322 -2.030 -9.468 1.00 1.00 C ATOM 201 C LYS A 84 -10.002 -0.859 -8.759 1.00 1.00 C ATOM 202 O LYS A 84 -11.175 -0.593 -9.004 1.00 1.00 O ATOM 203 CB LYS A 84 -8.737 -1.555 -10.808 1.00 1.00 C ATOM 204 CG LYS A 84 -7.876 -2.651 -11.448 1.00 1.00 C ATOM 205 CD LYS A 84 -7.122 -2.110 -12.678 1.00 1.00 C ATOM 206 CE LYS A 84 -6.426 -3.230 -13.465 1.00 1.00 C ATOM 207 NZ LYS A 84 -7.364 -3.933 -14.391 1.00 1.00 N ATOM 0 H LYS A 84 -10.327 -3.417 -10.679 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.523 -2.389 -8.819 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.545 -1.280 -11.485 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.135 -0.660 -10.650 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -7.162 -3.031 -10.717 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.507 -3.489 -11.743 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.821 -1.589 -13.331 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.381 -1.379 -12.356 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.599 -2.810 -14.038 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -5.998 -3.950 -12.768 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -6.928 -4.818 -14.721 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -8.249 -4.149 -13.890 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -7.568 -3.322 -15.208 1.00 1.00 H new ATOM 221 N THR A 85 -9.263 -0.116 -7.934 1.00 1.00 N ATOM 222 CA THR A 85 -9.786 0.993 -7.102 1.00 1.00 C ATOM 223 C THR A 85 -9.017 2.304 -7.292 1.00 1.00 C ATOM 224 O THR A 85 -7.841 2.303 -7.668 1.00 1.00 O ATOM 225 CB THR A 85 -9.758 0.638 -5.601 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.491 0.124 -5.229 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.819 -0.393 -5.223 1.00 1.00 C ATOM 0 H THR A 85 -8.261 -0.264 -7.816 1.00 1.00 H new ATOM 0 HA THR A 85 -10.812 1.137 -7.440 1.00 1.00 H new ATOM 0 HB THR A 85 -9.966 1.566 -5.069 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.494 -0.093 -4.273 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.755 -0.607 -4.156 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.808 0.001 -5.456 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.652 -1.311 -5.787 1.00 1.00 H new ATOM 235 N TRP A 86 -9.677 3.431 -6.996 1.00 1.00 N ATOM 236 CA TRP A 86 -9.077 4.774 -6.938 1.00 1.00 C ATOM 237 C TRP A 86 -9.842 5.684 -5.956 1.00 1.00 C ATOM 238 O TRP A 86 -10.981 5.377 -5.586 1.00 1.00 O ATOM 239 CB TRP A 86 -8.996 5.346 -8.362 1.00 1.00 C ATOM 240 CG TRP A 86 -8.312 6.670 -8.494 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.031 6.946 -8.156 1.00 1.00 C ATOM 242 CD2 TRP A 86 -8.873 7.931 -8.961 1.00 1.00 C ATOM 243 NE1 TRP A 86 -6.781 8.290 -8.354 1.00 1.00 N ATOM 244 CE2 TRP A 86 -7.882 8.948 -8.849 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.134 8.317 -9.446 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.146 10.289 -9.162 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.420 9.660 -9.750 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.436 10.646 -9.587 1.00 1.00 C ATOM 0 H TRP A 86 -10.675 3.435 -6.783 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.062 4.714 -6.545 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.477 4.625 -8.994 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.009 5.441 -8.753 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.315 6.226 -7.788 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -5.887 8.740 -8.157 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -10.899 7.568 -9.588 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.370 11.035 -9.078 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.401 9.933 -10.110 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -9.671 11.681 -9.789 1.00 1.00 H new ATOM 259 N SER A 87 -9.269 6.830 -5.565 1.00 1.00 N ATOM 260 CA SER A 87 -9.782 7.658 -4.448 1.00 1.00 C ATOM 261 C SER A 87 -9.891 9.172 -4.695 1.00 1.00 C ATOM 262 O SER A 87 -10.074 9.930 -3.742 1.00 1.00 O ATOM 263 CB SER A 87 -8.915 7.408 -3.197 1.00 1.00 C ATOM 264 OG SER A 87 -8.625 6.031 -3.016 1.00 1.00 O ATOM 0 H SER A 87 -8.436 7.216 -6.010 1.00 1.00 H new ATOM 0 HA SER A 87 -10.815 7.333 -4.321 1.00 1.00 H new ATOM 0 HB2 SER A 87 -7.983 7.966 -3.285 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.432 7.788 -2.316 1.00 1.00 H new ATOM 0 HG SER A 87 -8.073 5.916 -2.215 1.00 1.00 H new ATOM 483 N PHE A 103 -18.864 3.170 -12.091 1.00 1.00 N ATOM 484 CA PHE A 103 -17.818 2.665 -11.178 1.00 1.00 C ATOM 485 C PHE A 103 -17.613 3.519 -9.908 1.00 1.00 C ATOM 486 O PHE A 103 -16.875 3.116 -9.010 1.00 1.00 O ATOM 487 CB PHE A 103 -16.487 2.423 -11.935 1.00 1.00 C ATOM 488 CG PHE A 103 -16.414 2.908 -13.371 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.494 4.282 -13.649 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.319 1.989 -14.433 1.00 1.00 C ATOM 491 CE1 PHE A 103 -16.511 4.731 -14.978 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.313 2.439 -15.763 1.00 1.00 C ATOM 493 CZ PHE A 103 -16.419 3.812 -16.037 1.00 1.00 C ATOM 0 HA PHE A 103 -18.185 1.707 -10.810 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.686 2.904 -11.374 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.283 1.352 -11.928 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.543 4.994 -12.839 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.250 0.932 -14.224 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -16.595 5.787 -15.188 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.227 1.731 -16.574 1.00 1.00 H new ATOM 0 HZ PHE A 103 -16.430 4.161 -17.059 1.00 1.00 H new ATOM 503 N LEU A 104 -18.252 4.687 -9.797 1.00 1.00 N ATOM 504 CA LEU A 104 -18.315 5.480 -8.561 1.00 1.00 C ATOM 505 C LEU A 104 -18.916 4.636 -7.423 1.00 1.00 C ATOM 506 O LEU A 104 -19.994 4.057 -7.590 1.00 1.00 O ATOM 507 CB LEU A 104 -19.168 6.740 -8.809 1.00 1.00 C ATOM 508 CG LEU A 104 -18.342 8.011 -9.033 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.238 9.148 -9.518 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.643 8.481 -7.750 1.00 1.00 C ATOM 0 H LEU A 104 -18.750 5.118 -10.576 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.309 5.782 -8.268 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.803 6.572 -9.679 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -19.830 6.893 -7.956 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.588 7.762 -9.780 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.637 10.044 -9.673 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -19.712 8.862 -10.457 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.006 9.350 -8.771 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.070 9.385 -7.958 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.390 8.693 -6.985 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -16.972 7.699 -7.394 1.00 1.00 H new