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 -74: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 -13.059 6.072 -3.565 1.00 1.00 N ATOM 76 CA LYS A 76 -14.191 6.765 -4.218 1.00 1.00 C ATOM 77 C LYS A 76 -14.717 6.018 -5.450 1.00 1.00 C ATOM 78 O LYS A 76 -15.878 6.185 -5.808 1.00 1.00 O ATOM 79 CB LYS A 76 -13.823 8.222 -4.554 1.00 1.00 C ATOM 80 CG LYS A 76 -13.530 9.066 -3.298 1.00 1.00 C ATOM 81 CD LYS A 76 -13.240 10.545 -3.616 1.00 1.00 C ATOM 82 CE LYS A 76 -14.415 11.343 -4.215 1.00 1.00 C ATOM 83 NZ LYS A 76 -15.504 11.597 -3.224 1.00 1.00 N ATOM 0 HA LYS A 76 -15.010 6.777 -3.499 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -12.949 8.231 -5.205 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -14.640 8.680 -5.112 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -14.382 9.007 -2.621 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -12.676 8.640 -2.773 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -12.920 11.039 -2.698 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -12.402 10.590 -4.312 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -14.046 12.296 -4.595 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -14.823 10.797 -5.066 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -16.268 12.136 -3.679 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -15.878 10.690 -2.879 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -15.125 12.142 -2.423 1.00 1.00 H new ATOM 97 N TYR A 77 -13.908 5.145 -6.052 1.00 1.00 N ATOM 98 CA TYR A 77 -14.245 4.396 -7.265 1.00 1.00 C ATOM 99 C TYR A 77 -13.760 2.945 -7.186 1.00 1.00 C ATOM 100 O TYR A 77 -12.693 2.679 -6.626 1.00 1.00 O ATOM 101 CB TYR A 77 -13.563 5.059 -8.469 1.00 1.00 C ATOM 102 CG TYR A 77 -14.110 6.402 -8.899 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.705 7.583 -8.249 1.00 1.00 C ATOM 104 CD2 TYR A 77 -14.953 6.473 -10.022 1.00 1.00 C ATOM 105 CE1 TYR A 77 -14.144 8.837 -8.716 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.362 7.724 -10.515 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.965 8.911 -9.865 1.00 1.00 C ATOM 108 OH TYR A 77 -15.372 10.115 -10.354 1.00 1.00 O ATOM 0 H TYR A 77 -12.974 4.933 -5.700 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.330 4.400 -7.369 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.505 5.180 -8.238 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -13.628 4.377 -9.317 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -13.055 7.527 -7.388 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.286 5.567 -10.506 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -13.855 9.739 -8.198 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -15.984 7.777 -11.396 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.929 9.974 -11.148 1.00 1.00 H new ATOM 118 N ARG A 78 -14.504 2.029 -7.814 1.00 1.00 N ATOM 119 CA ARG A 78 -14.110 0.633 -8.041 1.00 1.00 C ATOM 120 C ARG A 78 -14.623 0.122 -9.394 1.00 1.00 C ATOM 121 O ARG A 78 -15.828 0.061 -9.622 1.00 1.00 O ATOM 122 CB ARG A 78 -14.600 -0.249 -6.877 1.00 1.00 C ATOM 123 CG ARG A 78 -13.928 -1.631 -6.932 1.00 1.00 C ATOM 124 CD ARG A 78 -14.186 -2.452 -5.665 1.00 1.00 C ATOM 125 NE ARG A 78 -13.225 -3.571 -5.567 1.00 1.00 N ATOM 126 CZ ARG A 78 -13.283 -4.614 -4.756 1.00 1.00 C ATOM 127 NH1 ARG A 78 -14.274 -4.803 -3.933 1.00 1.00 N ATOM 128 NH2 ARG A 78 -12.325 -5.493 -4.766 1.00 1.00 N ATOM 0 H ARG A 78 -15.427 2.245 -8.191 1.00 1.00 H new ATOM 0 HA ARG A 78 -13.022 0.579 -8.075 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.375 0.234 -5.926 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.683 -0.362 -6.929 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.298 -2.178 -7.799 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.854 -1.505 -7.069 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -14.099 -1.813 -4.787 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -15.205 -2.840 -5.677 1.00 1.00 H new ATOM 0 HE ARG A 78 -12.424 -3.534 -6.198 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -15.043 -4.133 -3.898 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -14.282 -5.621 -3.323 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -11.533 -5.377 -5.398 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -12.366 -6.299 -4.142 1.00 1.00 H new ATOM 142 N ASP A 79 -13.700 -0.253 -10.275 1.00 1.00 N ATOM 143 CA ASP A 79 -13.972 -0.829 -11.594 1.00 1.00 C ATOM 144 C ASP A 79 -14.697 -2.192 -11.474 1.00 1.00 C ATOM 145 O ASP A 79 -14.115 -3.126 -10.910 1.00 1.00 O ATOM 146 CB ASP A 79 -12.638 -1.044 -12.312 1.00 1.00 C ATOM 147 CG ASP A 79 -12.832 -1.826 -13.618 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.671 -1.417 -14.457 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.188 -2.889 -13.763 1.00 1.00 O ATOM 0 H ASP A 79 -12.702 -0.162 -10.085 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.614 -0.145 -12.149 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.178 -0.080 -12.527 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.953 -1.585 -11.659 1.00 1.00 H new ATOM 154 N PRO A 80 -15.923 -2.369 -12.005 1.00 1.00 N ATOM 155 CA PRO A 80 -16.648 -3.636 -11.902 1.00 1.00 C ATOM 156 C PRO A 80 -16.048 -4.772 -12.754 1.00 1.00 C ATOM 157 O PRO A 80 -16.296 -5.947 -12.467 1.00 1.00 O ATOM 158 CB PRO A 80 -18.085 -3.314 -12.329 1.00 1.00 C ATOM 159 CG PRO A 80 -17.910 -2.143 -13.291 1.00 1.00 C ATOM 160 CD PRO A 80 -16.740 -1.375 -12.683 1.00 1.00 C ATOM 0 HA PRO A 80 -16.589 -4.019 -10.883 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.561 -4.166 -12.814 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.708 -3.044 -11.476 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.689 -2.481 -14.303 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.809 -1.530 -13.349 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.168 -0.859 -13.454 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -17.091 -0.615 -11.985 1.00 1.00 H new ATOM 168 N ALA A 81 -15.255 -4.456 -13.787 1.00 1.00 N ATOM 169 CA ALA A 81 -14.682 -5.447 -14.701 1.00 1.00 C ATOM 170 C ALA A 81 -13.488 -6.228 -14.104 1.00 1.00 C ATOM 171 O ALA A 81 -13.319 -7.413 -14.409 1.00 1.00 O ATOM 172 CB ALA A 81 -14.288 -4.727 -15.995 1.00 1.00 C ATOM 0 H ALA A 81 -14.992 -3.496 -14.011 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.438 -6.207 -14.897 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.858 -5.444 -16.694 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.172 -4.271 -16.441 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.554 -3.953 -15.772 1.00 1.00 H new ATOM 178 N THR A 82 -12.685 -5.594 -13.237 1.00 1.00 N ATOM 179 CA THR A 82 -11.434 -6.161 -12.677 1.00 1.00 C ATOM 180 C THR A 82 -11.290 -6.029 -11.154 1.00 1.00 C ATOM 181 O THR A 82 -10.445 -6.700 -10.559 1.00 1.00 O ATOM 182 CB THR A 82 -10.189 -5.553 -13.325 1.00 1.00 C ATOM 183 OG1 THR A 82 -10.056 -4.181 -13.032 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.189 -5.764 -14.834 1.00 1.00 C ATOM 0 H THR A 82 -12.884 -4.654 -12.894 1.00 1.00 H new ATOM 0 HA THR A 82 -11.513 -7.223 -12.911 1.00 1.00 H new ATOM 0 HB THR A 82 -9.332 -6.074 -12.898 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.709 -3.670 -13.554 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.291 -5.320 -15.263 1.00 1.00 H new ATOM 0 HG22 THR A 82 -10.206 -6.832 -15.052 1.00 1.00 H new ATOM 0 HG23 THR A 82 -11.070 -5.291 -15.267 1.00 1.00 H new ATOM 192 N GLY A 83 -12.094 -5.176 -10.504 1.00 1.00 N ATOM 193 CA GLY A 83 -12.062 -4.934 -9.054 1.00 1.00 C ATOM 194 C GLY A 83 -11.069 -3.856 -8.593 1.00 1.00 C ATOM 195 O GLY A 83 -11.001 -3.589 -7.390 1.00 1.00 O ATOM 0 H GLY A 83 -12.803 -4.621 -10.984 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -13.062 -4.648 -8.727 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.818 -5.870 -8.551 1.00 1.00 H new ATOM 199 N LYS A 84 -10.309 -3.237 -9.510 1.00 1.00 N ATOM 200 CA LYS A 84 -9.360 -2.131 -9.246 1.00 1.00 C ATOM 201 C LYS A 84 -10.057 -0.902 -8.651 1.00 1.00 C ATOM 202 O LYS A 84 -11.213 -0.633 -8.964 1.00 1.00 O ATOM 203 CB LYS A 84 -8.630 -1.769 -10.552 1.00 1.00 C ATOM 204 CG LYS A 84 -7.640 -2.881 -10.930 1.00 1.00 C ATOM 205 CD LYS A 84 -6.907 -2.564 -12.242 1.00 1.00 C ATOM 206 CE LYS A 84 -5.953 -3.713 -12.600 1.00 1.00 C ATOM 207 NZ LYS A 84 -5.229 -3.448 -13.876 1.00 1.00 N ATOM 0 H LYS A 84 -10.336 -3.499 -10.495 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.637 -2.468 -8.503 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.354 -1.627 -11.355 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.099 -0.825 -10.431 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.913 -3.009 -10.128 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.174 -3.826 -11.030 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.629 -2.416 -13.045 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.348 -1.634 -12.140 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -5.232 -3.853 -11.794 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -6.517 -4.641 -12.687 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.594 -4.244 -14.087 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -5.916 -3.339 -14.649 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -4.671 -2.575 -13.784 1.00 1.00 H new ATOM 221 N THR A 85 -9.350 -0.134 -7.824 1.00 1.00 N ATOM 222 CA THR A 85 -9.901 1.004 -7.051 1.00 1.00 C ATOM 223 C THR A 85 -9.144 2.318 -7.271 1.00 1.00 C ATOM 224 O THR A 85 -7.980 2.321 -7.682 1.00 1.00 O ATOM 225 CB THR A 85 -9.912 0.695 -5.539 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.644 0.227 -5.117 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.954 -0.358 -5.166 1.00 1.00 C ATOM 0 H THR A 85 -8.354 -0.280 -7.661 1.00 1.00 H new ATOM 0 HA THR A 85 -10.917 1.135 -7.423 1.00 1.00 H new ATOM 0 HB THR A 85 -10.164 1.631 -5.040 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.668 0.038 -4.156 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.920 -0.539 -4.092 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.946 -0.002 -5.443 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.740 -1.286 -5.697 1.00 1.00 H new ATOM 235 N TRP A 86 -9.806 3.443 -6.967 1.00 1.00 N ATOM 236 CA TRP A 86 -9.212 4.790 -6.950 1.00 1.00 C ATOM 237 C TRP A 86 -9.916 5.699 -5.924 1.00 1.00 C ATOM 238 O TRP A 86 -11.039 5.409 -5.500 1.00 1.00 O ATOM 239 CB TRP A 86 -9.224 5.359 -8.376 1.00 1.00 C ATOM 240 CG TRP A 86 -8.572 6.696 -8.560 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.262 6.976 -8.376 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.186 7.954 -8.964 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.035 8.318 -8.624 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.186 8.965 -9.010 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.501 8.345 -9.273 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.471 10.293 -9.351 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -10.804 9.671 -9.629 1.00 1.00 C ATOM 248 CH2 TRP A 86 -9.794 10.645 -9.668 1.00 1.00 C ATOM 0 H TRP A 86 -10.795 3.443 -6.719 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.174 4.736 -6.622 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.731 4.644 -9.034 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.260 5.435 -8.706 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.508 6.261 -8.081 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.126 8.772 -8.532 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.294 7.612 -9.236 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -7.686 11.035 -9.370 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -11.820 9.942 -9.874 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.033 11.662 -9.941 1.00 1.00 H new ATOM 259 N SER A 87 -9.291 6.823 -5.551 1.00 1.00 N ATOM 260 CA SER A 87 -9.722 7.656 -4.406 1.00 1.00 C ATOM 261 C SER A 87 -9.728 9.179 -4.643 1.00 1.00 C ATOM 262 O SER A 87 -9.695 9.948 -3.682 1.00 1.00 O ATOM 263 CB SER A 87 -8.838 7.333 -3.187 1.00 1.00 C ATOM 264 OG SER A 87 -8.627 5.934 -3.036 1.00 1.00 O ATOM 0 H SER A 87 -8.469 7.187 -6.032 1.00 1.00 H new ATOM 0 HA SER A 87 -10.767 7.394 -4.241 1.00 1.00 H new ATOM 0 HB2 SER A 87 -7.876 7.835 -3.294 1.00 1.00 H new ATOM 0 HB3 SER A 87 -9.306 7.728 -2.285 1.00 1.00 H new ATOM 0 HG SER A 87 -8.060 5.771 -2.253 1.00 1.00 H new ATOM 483 N PHE A 103 -18.787 3.205 -11.982 1.00 1.00 N ATOM 484 CA PHE A 103 -17.774 2.719 -11.028 1.00 1.00 C ATOM 485 C PHE A 103 -17.624 3.570 -9.748 1.00 1.00 C ATOM 486 O PHE A 103 -16.904 3.164 -8.837 1.00 1.00 O ATOM 487 CB PHE A 103 -16.414 2.497 -11.734 1.00 1.00 C ATOM 488 CG PHE A 103 -16.241 3.126 -13.106 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.283 4.524 -13.256 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.079 2.308 -14.242 1.00 1.00 C ATOM 491 CE1 PHE A 103 -16.182 5.092 -14.534 1.00 1.00 C ATOM 492 CE2 PHE A 103 -15.969 2.882 -15.517 1.00 1.00 C ATOM 493 CZ PHE A 103 -16.025 4.277 -15.665 1.00 1.00 C ATOM 0 HA PHE A 103 -18.149 1.760 -10.671 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.628 2.880 -11.084 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.253 1.423 -11.830 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.393 5.158 -12.389 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.039 1.235 -14.130 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -16.225 6.165 -14.649 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -15.841 2.251 -16.384 1.00 1.00 H new ATOM 0 HZ PHE A 103 -15.947 4.721 -16.646 1.00 1.00 H new ATOM 503 N LEU A 104 -18.292 4.721 -9.634 1.00 1.00 N ATOM 504 CA LEU A 104 -18.388 5.487 -8.385 1.00 1.00 C ATOM 505 C LEU A 104 -18.964 4.633 -7.241 1.00 1.00 C ATOM 506 O LEU A 104 -20.026 4.018 -7.380 1.00 1.00 O ATOM 507 CB LEU A 104 -19.245 6.747 -8.604 1.00 1.00 C ATOM 508 CG LEU A 104 -18.429 8.007 -8.933 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.377 9.147 -9.312 1.00 1.00 C ATOM 510 CD2 LEU A 104 -17.560 8.477 -7.758 1.00 1.00 C ATOM 0 H LEU A 104 -18.787 5.153 -10.414 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.381 5.787 -8.094 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.948 6.559 -9.416 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -19.836 6.933 -7.707 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.769 7.746 -9.760 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -18.797 10.040 -9.545 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -19.964 8.858 -10.184 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.046 9.356 -8.477 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.007 9.370 -8.049 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.197 8.707 -6.904 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -16.859 7.688 -7.486 1.00 1.00 H new