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 -38:sc= 1.18 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 -13.043 5.759 -3.546 1.00 1.00 N ATOM 76 CA LYS A 76 -14.215 6.479 -4.086 1.00 1.00 C ATOM 77 C LYS A 76 -14.778 5.829 -5.360 1.00 1.00 C ATOM 78 O LYS A 76 -15.966 5.951 -5.645 1.00 1.00 O ATOM 79 CB LYS A 76 -13.854 7.965 -4.266 1.00 1.00 C ATOM 80 CG LYS A 76 -15.059 8.855 -4.619 1.00 1.00 C ATOM 81 CD LYS A 76 -14.672 10.343 -4.571 1.00 1.00 C ATOM 82 CE LYS A 76 -15.809 11.279 -5.020 1.00 1.00 C ATOM 83 NZ LYS A 76 -16.915 11.374 -4.020 1.00 1.00 N ATOM 0 HA LYS A 76 -15.033 6.411 -3.368 1.00 1.00 H new ATOM 0 HB2 LYS A 76 -13.398 8.333 -3.347 1.00 1.00 H new ATOM 0 HB3 LYS A 76 -13.104 8.055 -5.052 1.00 1.00 H new ATOM 0 HG2 LYS A 76 -15.425 8.602 -5.614 1.00 1.00 H new ATOM 0 HG3 LYS A 76 -15.875 8.664 -3.921 1.00 1.00 H new ATOM 0 HD2 LYS A 76 -14.376 10.602 -3.554 1.00 1.00 H new ATOM 0 HD3 LYS A 76 -13.802 10.507 -5.208 1.00 1.00 H new ATOM 0 HE2 LYS A 76 -15.403 12.274 -5.200 1.00 1.00 H new ATOM 0 HE3 LYS A 76 -16.213 10.923 -5.968 1.00 1.00 H new ATOM 0 HZ1 LYS A 76 -17.651 12.017 -4.376 1.00 1.00 H new ATOM 0 HZ2 LYS A 76 -17.325 10.431 -3.865 1.00 1.00 H new ATOM 0 HZ3 LYS A 76 -16.540 11.740 -3.122 1.00 1.00 H new ATOM 97 N TYR A 77 -13.957 5.063 -6.081 1.00 1.00 N ATOM 98 CA TYR A 77 -14.305 4.414 -7.350 1.00 1.00 C ATOM 99 C TYR A 77 -13.717 2.996 -7.388 1.00 1.00 C ATOM 100 O TYR A 77 -12.603 2.780 -6.901 1.00 1.00 O ATOM 101 CB TYR A 77 -13.753 5.248 -8.522 1.00 1.00 C ATOM 102 CG TYR A 77 -13.983 6.748 -8.445 1.00 1.00 C ATOM 103 CD1 TYR A 77 -13.092 7.550 -7.708 1.00 1.00 C ATOM 104 CD2 TYR A 77 -15.051 7.348 -9.137 1.00 1.00 C ATOM 105 CE1 TYR A 77 -13.272 8.943 -7.652 1.00 1.00 C ATOM 106 CE2 TYR A 77 -15.219 8.748 -9.098 1.00 1.00 C ATOM 107 CZ TYR A 77 -14.337 9.549 -8.345 1.00 1.00 C ATOM 108 OH TYR A 77 -14.499 10.900 -8.281 1.00 1.00 O ATOM 0 H TYR A 77 -12.999 4.870 -5.789 1.00 1.00 H new ATOM 0 HA TYR A 77 -15.389 4.347 -7.438 1.00 1.00 H new ATOM 0 HB2 TYR A 77 -12.680 5.069 -8.594 1.00 1.00 H new ATOM 0 HB3 TYR A 77 -14.200 4.880 -9.445 1.00 1.00 H new ATOM 0 HD1 TYR A 77 -12.266 7.093 -7.183 1.00 1.00 H new ATOM 0 HD2 TYR A 77 -15.742 6.737 -9.698 1.00 1.00 H new ATOM 0 HE1 TYR A 77 -12.591 9.551 -7.075 1.00 1.00 H new ATOM 0 HE2 TYR A 77 -16.027 9.208 -9.647 1.00 1.00 H new ATOM 0 HH TYR A 77 -15.279 11.162 -8.814 1.00 1.00 H new ATOM 118 N ARG A 78 -14.427 2.041 -7.999 1.00 1.00 N ATOM 119 CA ARG A 78 -13.964 0.663 -8.206 1.00 1.00 C ATOM 120 C ARG A 78 -14.471 0.094 -9.534 1.00 1.00 C ATOM 121 O ARG A 78 -15.677 0.017 -9.759 1.00 1.00 O ATOM 122 CB ARG A 78 -14.392 -0.216 -7.015 1.00 1.00 C ATOM 123 CG ARG A 78 -13.689 -1.583 -7.060 1.00 1.00 C ATOM 124 CD ARG A 78 -13.908 -2.401 -5.783 1.00 1.00 C ATOM 125 NE ARG A 78 -12.900 -3.478 -5.688 1.00 1.00 N ATOM 126 CZ ARG A 78 -12.875 -4.487 -4.836 1.00 1.00 C ATOM 127 NH1 ARG A 78 -13.818 -4.685 -3.960 1.00 1.00 N ATOM 128 NH2 ARG A 78 -11.875 -5.321 -4.854 1.00 1.00 N ATOM 0 H ARG A 78 -15.361 2.208 -8.372 1.00 1.00 H new ATOM 0 HA ARG A 78 -12.875 0.667 -8.261 1.00 1.00 H new ATOM 0 HB2 ARG A 78 -14.152 0.290 -6.080 1.00 1.00 H new ATOM 0 HB3 ARG A 78 -15.473 -0.358 -7.033 1.00 1.00 H new ATOM 0 HG2 ARG A 78 -14.056 -2.148 -7.917 1.00 1.00 H new ATOM 0 HG3 ARG A 78 -12.620 -1.433 -7.212 1.00 1.00 H new ATOM 0 HD2 ARG A 78 -13.840 -1.752 -4.910 1.00 1.00 H new ATOM 0 HD3 ARG A 78 -14.910 -2.830 -5.784 1.00 1.00 H new ATOM 0 HE ARG A 78 -12.133 -3.437 -6.360 1.00 1.00 H new ATOM 0 HH11 ARG A 78 -14.614 -4.048 -3.914 1.00 1.00 H new ATOM 0 HH12 ARG A 78 -13.761 -5.477 -3.319 1.00 1.00 H new ATOM 0 HH21 ARG A 78 -11.116 -5.193 -5.524 1.00 1.00 H new ATOM 0 HH22 ARG A 78 -11.850 -6.102 -4.198 1.00 1.00 H new ATOM 142 N ASP A 79 -13.547 -0.318 -10.394 1.00 1.00 N ATOM 143 CA ASP A 79 -13.823 -0.970 -11.676 1.00 1.00 C ATOM 144 C ASP A 79 -14.507 -2.343 -11.483 1.00 1.00 C ATOM 145 O ASP A 79 -13.887 -3.245 -10.910 1.00 1.00 O ATOM 146 CB ASP A 79 -12.499 -1.160 -12.423 1.00 1.00 C ATOM 147 CG ASP A 79 -12.702 -1.991 -13.698 1.00 1.00 C ATOM 148 OD1 ASP A 79 -13.542 -1.610 -14.547 1.00 1.00 O ATOM 149 OD2 ASP A 79 -12.056 -3.057 -13.811 1.00 1.00 O ATOM 0 H ASP A 79 -12.549 -0.205 -10.215 1.00 1.00 H new ATOM 0 HA ASP A 79 -14.503 -0.338 -12.247 1.00 1.00 H new ATOM 0 HB2 ASP A 79 -12.080 -0.187 -12.681 1.00 1.00 H new ATOM 0 HB3 ASP A 79 -11.778 -1.655 -11.773 1.00 1.00 H new ATOM 154 N PRO A 80 -15.746 -2.564 -11.965 1.00 1.00 N ATOM 155 CA PRO A 80 -16.440 -3.842 -11.793 1.00 1.00 C ATOM 156 C PRO A 80 -15.856 -4.986 -12.649 1.00 1.00 C ATOM 157 O PRO A 80 -16.067 -6.158 -12.328 1.00 1.00 O ATOM 158 CB PRO A 80 -17.899 -3.555 -12.156 1.00 1.00 C ATOM 159 CG PRO A 80 -17.799 -2.412 -13.163 1.00 1.00 C ATOM 160 CD PRO A 80 -16.602 -1.610 -12.654 1.00 1.00 C ATOM 0 HA PRO A 80 -16.326 -4.201 -10.770 1.00 1.00 H new ATOM 0 HB2 PRO A 80 -18.384 -4.430 -12.589 1.00 1.00 H new ATOM 0 HB3 PRO A 80 -18.481 -3.268 -11.280 1.00 1.00 H new ATOM 0 HG2 PRO A 80 -17.637 -2.780 -14.176 1.00 1.00 H new ATOM 0 HG3 PRO A 80 -18.708 -1.811 -13.183 1.00 1.00 H new ATOM 0 HD2 PRO A 80 -16.072 -1.134 -13.479 1.00 1.00 H new ATOM 0 HD3 PRO A 80 -16.922 -0.815 -11.980 1.00 1.00 H new ATOM 168 N ALA A 81 -15.124 -4.670 -13.728 1.00 1.00 N ATOM 169 CA ALA A 81 -14.573 -5.665 -14.654 1.00 1.00 C ATOM 170 C ALA A 81 -13.345 -6.422 -14.098 1.00 1.00 C ATOM 171 O ALA A 81 -13.179 -7.611 -14.381 1.00 1.00 O ATOM 172 CB ALA A 81 -14.238 -4.956 -15.971 1.00 1.00 C ATOM 0 H ALA A 81 -14.897 -3.709 -13.982 1.00 1.00 H new ATOM 0 HA ALA A 81 -15.327 -6.436 -14.810 1.00 1.00 H new ATOM 0 HB1 ALA A 81 -13.826 -5.676 -16.677 1.00 1.00 H new ATOM 0 HB2 ALA A 81 -15.144 -4.516 -16.388 1.00 1.00 H new ATOM 0 HB3 ALA A 81 -13.506 -4.170 -15.785 1.00 1.00 H new ATOM 178 N THR A 82 -12.502 -5.755 -13.298 1.00 1.00 N ATOM 179 CA THR A 82 -11.220 -6.293 -12.785 1.00 1.00 C ATOM 180 C THR A 82 -10.994 -6.089 -11.280 1.00 1.00 C ATOM 181 O THR A 82 -10.116 -6.730 -10.701 1.00 1.00 O ATOM 182 CB THR A 82 -10.017 -5.720 -13.536 1.00 1.00 C ATOM 183 OG1 THR A 82 -9.854 -4.340 -13.314 1.00 1.00 O ATOM 184 CG2 THR A 82 -10.112 -6.003 -15.030 1.00 1.00 C ATOM 0 H THR A 82 -12.690 -4.805 -12.978 1.00 1.00 H new ATOM 0 HA THR A 82 -11.305 -7.365 -12.961 1.00 1.00 H new ATOM 0 HB THR A 82 -9.137 -6.225 -13.138 1.00 1.00 H new ATOM 0 HG1 THR A 82 -10.733 -3.909 -13.273 1.00 1.00 H new ATOM 0 HG21 THR A 82 -9.243 -5.583 -15.536 1.00 1.00 H new ATOM 0 HG22 THR A 82 -10.143 -7.080 -15.195 1.00 1.00 H new ATOM 0 HG23 THR A 82 -11.019 -5.549 -15.429 1.00 1.00 H new ATOM 192 N GLY A 83 -11.772 -5.215 -10.626 1.00 1.00 N ATOM 193 CA GLY A 83 -11.713 -4.959 -9.179 1.00 1.00 C ATOM 194 C GLY A 83 -10.784 -3.813 -8.746 1.00 1.00 C ATOM 195 O GLY A 83 -10.708 -3.533 -7.545 1.00 1.00 O ATOM 0 H GLY A 83 -12.478 -4.652 -11.100 1.00 1.00 H new ATOM 0 HA2 GLY A 83 -12.720 -4.740 -8.825 1.00 1.00 H new ATOM 0 HA3 GLY A 83 -11.391 -5.873 -8.679 1.00 1.00 H new ATOM 199 N LYS A 84 -10.091 -3.152 -9.685 1.00 1.00 N ATOM 200 CA LYS A 84 -9.179 -2.009 -9.441 1.00 1.00 C ATOM 201 C LYS A 84 -9.887 -0.826 -8.769 1.00 1.00 C ATOM 202 O LYS A 84 -11.062 -0.586 -9.026 1.00 1.00 O ATOM 203 CB LYS A 84 -8.550 -1.577 -10.773 1.00 1.00 C ATOM 204 CG LYS A 84 -7.553 -2.638 -11.263 1.00 1.00 C ATOM 205 CD LYS A 84 -6.946 -2.238 -12.618 1.00 1.00 C ATOM 206 CE LYS A 84 -6.088 -3.355 -13.236 1.00 1.00 C ATOM 207 NZ LYS A 84 -4.824 -3.602 -12.484 1.00 1.00 N ATOM 0 H LYS A 84 -10.148 -3.402 -10.672 1.00 1.00 H new ATOM 0 HA LYS A 84 -8.403 -2.337 -8.750 1.00 1.00 H new ATOM 0 HB2 LYS A 84 -9.330 -1.429 -11.520 1.00 1.00 H new ATOM 0 HB3 LYS A 84 -8.042 -0.621 -10.649 1.00 1.00 H new ATOM 0 HG2 LYS A 84 -6.759 -2.763 -10.527 1.00 1.00 H new ATOM 0 HG3 LYS A 84 -8.056 -3.600 -11.356 1.00 1.00 H new ATOM 0 HD2 LYS A 84 -7.748 -1.977 -13.308 1.00 1.00 H new ATOM 0 HD3 LYS A 84 -6.334 -1.345 -12.488 1.00 1.00 H new ATOM 0 HE2 LYS A 84 -6.670 -4.276 -13.270 1.00 1.00 H new ATOM 0 HE3 LYS A 84 -5.846 -3.092 -14.266 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 -4.288 -4.364 -12.946 1.00 1.00 H new ATOM 0 HZ2 LYS A 84 -4.252 -2.734 -12.473 1.00 1.00 H new ATOM 0 HZ3 LYS A 84 -5.050 -3.881 -11.508 1.00 1.00 H new ATOM 221 N THR A 85 -9.165 -0.059 -7.952 1.00 1.00 N ATOM 222 CA THR A 85 -9.717 1.019 -7.095 1.00 1.00 C ATOM 223 C THR A 85 -8.995 2.362 -7.264 1.00 1.00 C ATOM 224 O THR A 85 -7.807 2.409 -7.590 1.00 1.00 O ATOM 225 CB THR A 85 -9.668 0.630 -5.601 1.00 1.00 C ATOM 226 OG1 THR A 85 -8.413 0.076 -5.241 1.00 1.00 O ATOM 227 CG2 THR A 85 -10.732 -0.406 -5.246 1.00 1.00 C ATOM 0 H THR A 85 -8.155 -0.163 -7.857 1.00 1.00 H new ATOM 0 HA THR A 85 -10.749 1.141 -7.425 1.00 1.00 H new ATOM 0 HB THR A 85 -9.845 1.557 -5.056 1.00 1.00 H new ATOM 0 HG1 THR A 85 -8.419 -0.156 -4.289 1.00 1.00 H new ATOM 0 HG21 THR A 85 -10.662 -0.651 -4.186 1.00 1.00 H new ATOM 0 HG22 THR A 85 -11.721 -0.000 -5.460 1.00 1.00 H new ATOM 0 HG23 THR A 85 -10.574 -1.307 -5.838 1.00 1.00 H new ATOM 235 N TRP A 86 -9.712 3.458 -6.992 1.00 1.00 N ATOM 236 CA TRP A 86 -9.192 4.836 -6.950 1.00 1.00 C ATOM 237 C TRP A 86 -9.985 5.685 -5.933 1.00 1.00 C ATOM 238 O TRP A 86 -11.064 5.279 -5.497 1.00 1.00 O ATOM 239 CB TRP A 86 -9.213 5.404 -8.378 1.00 1.00 C ATOM 240 CG TRP A 86 -8.683 6.796 -8.540 1.00 1.00 C ATOM 241 CD1 TRP A 86 -7.447 7.224 -8.195 1.00 1.00 C ATOM 242 CD2 TRP A 86 -9.374 7.967 -9.065 1.00 1.00 C ATOM 243 NE1 TRP A 86 -7.350 8.584 -8.414 1.00 1.00 N ATOM 244 CE2 TRP A 86 -8.520 9.100 -8.924 1.00 1.00 C ATOM 245 CE3 TRP A 86 -10.653 8.189 -9.615 1.00 1.00 C ATOM 246 CZ2 TRP A 86 -8.943 10.400 -9.231 1.00 1.00 C ATOM 247 CZ3 TRP A 86 -11.093 9.490 -9.909 1.00 1.00 C ATOM 248 CH2 TRP A 86 -10.255 10.594 -9.691 1.00 1.00 C ATOM 0 H TRP A 86 -10.710 3.411 -6.787 1.00 1.00 H new ATOM 0 HA TRP A 86 -8.160 4.855 -6.600 1.00 1.00 H new ATOM 0 HB2 TRP A 86 -8.635 4.740 -9.020 1.00 1.00 H new ATOM 0 HB3 TRP A 86 -10.241 5.383 -8.741 1.00 1.00 H new ATOM 0 HD1 TRP A 86 -6.657 6.598 -7.808 1.00 1.00 H new ATOM 0 HE1 TRP A 86 -6.515 9.138 -8.222 1.00 1.00 H new ATOM 0 HE3 TRP A 86 -11.302 7.349 -9.813 1.00 1.00 H new ATOM 0 HZ2 TRP A 86 -8.272 11.238 -9.116 1.00 1.00 H new ATOM 0 HZ3 TRP A 86 -12.086 9.642 -10.307 1.00 1.00 H new ATOM 0 HH2 TRP A 86 -10.619 11.593 -9.877 1.00 1.00 H new ATOM 259 N SER A 87 -9.496 6.872 -5.555 1.00 1.00 N ATOM 260 CA SER A 87 -10.024 7.665 -4.421 1.00 1.00 C ATOM 261 C SER A 87 -10.267 9.163 -4.664 1.00 1.00 C ATOM 262 O SER A 87 -10.613 9.880 -3.723 1.00 1.00 O ATOM 263 CB SER A 87 -9.056 7.485 -3.242 1.00 1.00 C ATOM 264 OG SER A 87 -7.769 7.979 -3.596 1.00 1.00 O ATOM 0 H SER A 87 -8.713 7.321 -6.029 1.00 1.00 H new ATOM 0 HA SER A 87 -11.025 7.276 -4.232 1.00 1.00 H new ATOM 0 HB2 SER A 87 -9.431 8.016 -2.367 1.00 1.00 H new ATOM 0 HB3 SER A 87 -8.990 6.431 -2.972 1.00 1.00 H new ATOM 0 HG SER A 87 -7.155 7.864 -2.841 1.00 1.00 H new ATOM 483 N PHE A 103 -18.829 3.153 -12.148 1.00 1.00 N ATOM 484 CA PHE A 103 -17.793 2.585 -11.256 1.00 1.00 C ATOM 485 C PHE A 103 -17.617 3.375 -9.942 1.00 1.00 C ATOM 486 O PHE A 103 -16.874 2.956 -9.056 1.00 1.00 O ATOM 487 CB PHE A 103 -16.451 2.403 -12.009 1.00 1.00 C ATOM 488 CG PHE A 103 -16.423 2.907 -13.439 1.00 1.00 C ATOM 489 CD1 PHE A 103 -16.451 4.291 -13.682 1.00 1.00 C ATOM 490 CD2 PHE A 103 -16.450 2.008 -14.523 1.00 1.00 C ATOM 491 CE1 PHE A 103 -16.546 4.770 -14.997 1.00 1.00 C ATOM 492 CE2 PHE A 103 -16.516 2.493 -15.841 1.00 1.00 C ATOM 493 CZ PHE A 103 -16.567 3.875 -16.080 1.00 1.00 C ATOM 0 HA PHE A 103 -18.148 1.599 -10.956 1.00 1.00 H new ATOM 0 HB2 PHE A 103 -15.669 2.915 -11.448 1.00 1.00 H new ATOM 0 HB3 PHE A 103 -16.199 1.343 -12.012 1.00 1.00 H new ATOM 0 HD1 PHE A 103 -16.399 4.986 -12.857 1.00 1.00 H new ATOM 0 HD2 PHE A 103 -16.420 0.944 -14.341 1.00 1.00 H new ATOM 0 HE1 PHE A 103 -16.603 5.833 -15.178 1.00 1.00 H new ATOM 0 HE2 PHE A 103 -16.527 1.801 -16.670 1.00 1.00 H new ATOM 0 HZ PHE A 103 -16.622 4.249 -17.092 1.00 1.00 H new ATOM 503 N LEU A 104 -18.290 4.518 -9.781 1.00 1.00 N ATOM 504 CA LEU A 104 -18.400 5.260 -8.521 1.00 1.00 C ATOM 505 C LEU A 104 -18.945 4.343 -7.411 1.00 1.00 C ATOM 506 O LEU A 104 -19.968 3.680 -7.605 1.00 1.00 O ATOM 507 CB LEU A 104 -19.337 6.467 -8.739 1.00 1.00 C ATOM 508 CG LEU A 104 -18.610 7.818 -8.781 1.00 1.00 C ATOM 509 CD1 LEU A 104 -19.583 8.926 -9.180 1.00 1.00 C ATOM 510 CD2 LEU A 104 -18.001 8.195 -7.423 1.00 1.00 C ATOM 0 H LEU A 104 -18.789 4.967 -10.549 1.00 1.00 H new ATOM 0 HA LEU A 104 -17.417 5.615 -8.211 1.00 1.00 H new ATOM 0 HB2 LEU A 104 -19.880 6.329 -9.674 1.00 1.00 H new ATOM 0 HB3 LEU A 104 -20.078 6.489 -7.940 1.00 1.00 H new ATOM 0 HG LEU A 104 -17.808 7.716 -9.512 1.00 1.00 H new ATOM 0 HD11 LEU A 104 -19.057 9.880 -9.207 1.00 1.00 H new ATOM 0 HD12 LEU A 104 -19.995 8.711 -10.166 1.00 1.00 H new ATOM 0 HD13 LEU A 104 -20.393 8.979 -8.452 1.00 1.00 H new ATOM 0 HD21 LEU A 104 -17.498 9.158 -7.505 1.00 1.00 H new ATOM 0 HD22 LEU A 104 -18.791 8.261 -6.675 1.00 1.00 H new ATOM 0 HD23 LEU A 104 -17.281 7.434 -7.123 1.00 1.00 H new