USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 117 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 173:sc= 0 (180deg=-0.076) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0316 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 166:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 -3.055 -2.543 14.706 1.00 0.00 N ATOM 79 CA CYS A 7 -3.934 -1.397 14.555 1.00 0.00 C ATOM 80 C CYS A 7 -5.180 -1.631 15.413 1.00 0.00 C ATOM 81 O CYS A 7 -5.259 -2.620 16.141 1.00 0.00 O ATOM 82 CB CYS A 7 -4.290 -1.146 13.088 1.00 0.00 C ATOM 83 SG CYS A 7 -2.858 -0.830 11.994 1.00 0.00 S ATOM 0 HA CYS A 7 -3.423 -0.496 14.896 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.836 -2.010 12.708 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.966 -0.293 13.034 1.00 0.00 H new ATOM 88 N LEU A 8 -6.121 -0.707 15.297 1.00 0.00 N ATOM 89 CA LEU A 8 -7.358 -0.800 16.053 1.00 0.00 C ATOM 90 C LEU A 8 -8.386 -1.595 15.244 1.00 0.00 C ATOM 91 O LEU A 8 -8.919 -2.595 15.723 1.00 0.00 O ATOM 92 CB LEU A 8 -7.843 0.592 16.463 1.00 0.00 C ATOM 93 CG LEU A 8 -9.218 0.654 17.130 1.00 0.00 C ATOM 94 CD1 LEU A 8 -9.249 -0.190 18.406 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.636 2.104 17.392 1.00 0.00 C ATOM 0 H LEU A 8 -6.052 0.110 14.691 1.00 0.00 H new ATOM 0 HA LEU A 8 -7.195 -1.342 16.984 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.111 1.024 17.145 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.863 1.224 15.575 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.949 0.226 16.444 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -10.238 -0.128 18.860 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -9.027 -1.229 18.161 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.504 0.184 19.108 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.617 2.120 17.867 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.908 2.580 18.049 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.681 2.646 16.447 1.00 0.00 H new ATOM 107 N ALA A 9 -8.634 -1.119 14.033 1.00 0.00 N ATOM 108 CA ALA A 9 -9.588 -1.772 13.154 1.00 0.00 C ATOM 109 C ALA A 9 -10.013 -0.798 12.054 1.00 0.00 C ATOM 110 O ALA A 9 -10.946 -0.018 12.237 1.00 0.00 O ATOM 111 CB ALA A 9 -10.776 -2.279 13.974 1.00 0.00 C ATOM 0 H ALA A 9 -8.191 -0.289 13.640 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.133 -2.637 12.671 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.491 -2.769 13.313 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.425 -2.991 14.721 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -11.259 -1.439 14.473 1.00 0.00 H new ATOM 117 N GLY A 10 -9.307 -0.873 10.935 1.00 0.00 N ATOM 118 CA GLY A 10 -9.599 -0.006 9.806 1.00 0.00 C ATOM 119 C GLY A 10 -8.358 0.783 9.385 1.00 0.00 C ATOM 120 O GLY A 10 -8.111 0.971 8.195 1.00 0.00 O ATOM 0 H GLY A 10 -8.533 -1.521 10.786 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.956 -0.603 8.967 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.400 0.684 10.070 1.00 0.00 H new ATOM 124 N TYR A 11 -7.610 1.225 10.386 1.00 0.00 N ATOM 125 CA TYR A 11 -6.400 1.990 10.134 1.00 0.00 C ATOM 126 C TYR A 11 -5.430 1.207 9.248 1.00 0.00 C ATOM 127 O TYR A 11 -5.481 -0.021 9.200 1.00 0.00 O ATOM 128 CB TYR A 11 -5.754 2.218 11.502 1.00 0.00 C ATOM 129 CG TYR A 11 -6.554 3.140 12.423 1.00 0.00 C ATOM 130 CD1 TYR A 11 -7.529 2.615 13.247 1.00 0.00 C ATOM 131 CD2 TYR A 11 -6.300 4.496 12.432 1.00 0.00 C ATOM 132 CE1 TYR A 11 -8.283 3.483 14.115 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.054 5.364 13.299 1.00 0.00 C ATOM 134 CZ TYR A 11 -8.009 4.815 14.098 1.00 0.00 C ATOM 135 OH TYR A 11 -8.720 5.634 14.917 1.00 0.00 O ATOM 0 H TYR A 11 -7.818 1.068 11.372 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.635 2.923 9.622 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.622 1.255 11.995 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.760 2.640 11.357 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.727 1.553 13.241 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.536 4.907 11.789 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.049 3.085 14.765 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.866 6.427 13.315 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.416 6.558 14.799 1.00 0.00 H new ATOM 145 N MET A 12 -4.568 1.950 8.569 1.00 0.00 N ATOM 146 CA MET A 12 -3.588 1.339 7.687 1.00 0.00 C ATOM 147 C MET A 12 -2.164 1.625 8.169 1.00 0.00 C ATOM 148 O MET A 12 -1.939 2.564 8.930 1.00 0.00 O ATOM 149 CB MET A 12 -3.765 1.887 6.269 1.00 0.00 C ATOM 150 CG MET A 12 -3.992 3.400 6.290 1.00 0.00 C ATOM 151 SD MET A 12 -3.272 4.145 4.836 1.00 0.00 S ATOM 152 CE MET A 12 -3.514 5.871 5.220 1.00 0.00 C ATOM 0 H MET A 12 -4.528 2.968 8.612 1.00 0.00 H new ATOM 0 HA MET A 12 -3.745 0.260 7.692 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.882 1.656 5.673 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.611 1.395 5.788 1.00 0.00 H new ATOM 0 HG2 MET A 12 -5.060 3.615 6.328 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.548 3.830 7.187 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.010 6.484 4.473 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.580 6.098 5.217 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.100 6.086 6.205 1.00 0.00 H new ATOM 162 N ARG A 13 -1.240 0.794 7.707 1.00 0.00 N ATOM 163 CA ARG A 13 0.155 0.944 8.083 1.00 0.00 C ATOM 164 C ARG A 13 0.920 1.700 6.995 1.00 0.00 C ATOM 165 O ARG A 13 1.251 1.132 5.956 1.00 0.00 O ATOM 166 CB ARG A 13 0.815 -0.418 8.307 1.00 0.00 C ATOM 167 CG ARG A 13 1.864 -0.344 9.418 1.00 0.00 C ATOM 168 CD ARG A 13 1.336 -0.964 10.714 1.00 0.00 C ATOM 169 NE ARG A 13 1.993 -2.268 10.955 1.00 0.00 N ATOM 170 CZ ARG A 13 2.140 -2.822 12.167 1.00 0.00 C ATOM 171 NH1 ARG A 13 1.677 -2.189 13.253 1.00 0.00 N ATOM 172 NH2 ARG A 13 2.749 -4.009 12.291 1.00 0.00 N ATOM 0 H ARG A 13 -1.431 0.015 7.076 1.00 0.00 H new ATOM 0 HA ARG A 13 0.188 1.509 9.015 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.056 -1.155 8.568 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.283 -0.756 7.382 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.769 -0.865 9.104 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.139 0.696 9.594 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.524 -0.292 11.551 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.256 -1.098 10.649 1.00 0.00 H new ATOM 0 HE ARG A 13 2.356 -2.777 10.149 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.213 -1.286 13.158 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.789 -2.610 14.175 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.101 -4.491 11.464 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.861 -4.431 13.213 1.00 0.00 H new ATOM 186 N THR A 14 1.177 2.970 7.272 1.00 0.00 N ATOM 187 CA THR A 14 1.894 3.811 6.328 1.00 0.00 C ATOM 188 C THR A 14 3.239 3.178 5.965 1.00 0.00 C ATOM 189 O THR A 14 3.473 2.004 6.250 1.00 0.00 O ATOM 190 CB THR A 14 2.026 5.206 6.944 1.00 0.00 C ATOM 191 OG1 THR A 14 2.397 4.955 8.297 1.00 0.00 O ATOM 192 CG2 THR A 14 0.682 5.926 7.053 1.00 0.00 C ATOM 0 H THR A 14 0.902 3.437 8.136 1.00 0.00 H new ATOM 0 HA THR A 14 1.350 3.904 5.388 1.00 0.00 H new ATOM 0 HB THR A 14 2.711 5.805 6.344 1.00 0.00 H new ATOM 0 HG1 THR A 14 2.505 5.807 8.770 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.832 6.911 7.496 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.247 6.037 6.060 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.007 5.344 7.681 1.00 0.00 H new ATOM 200 N ALA A 15 4.087 3.983 5.342 1.00 0.00 N ATOM 201 CA ALA A 15 5.401 3.515 4.937 1.00 0.00 C ATOM 202 C ALA A 15 6.370 3.645 6.114 1.00 0.00 C ATOM 203 O ALA A 15 7.576 3.468 5.953 1.00 0.00 O ATOM 204 CB ALA A 15 5.867 4.303 3.710 1.00 0.00 C ATOM 0 H ALA A 15 3.890 4.956 5.108 1.00 0.00 H new ATOM 0 HA ALA A 15 5.363 2.463 4.656 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.853 3.952 3.405 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.161 4.155 2.893 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.919 5.363 3.957 1.00 0.00 H new ATOM 210 N ASP A 16 5.804 3.951 7.273 1.00 0.00 N ATOM 211 CA ASP A 16 6.602 4.106 8.477 1.00 0.00 C ATOM 212 C ASP A 16 6.236 3.001 9.471 1.00 0.00 C ATOM 213 O ASP A 16 6.987 2.730 10.406 1.00 0.00 O ATOM 214 CB ASP A 16 6.331 5.454 9.148 1.00 0.00 C ATOM 215 CG ASP A 16 7.562 6.137 9.747 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.623 6.073 9.089 1.00 0.00 O ATOM 217 OD2 ASP A 16 7.414 6.709 10.848 1.00 0.00 O ATOM 0 H ASP A 16 4.803 4.096 7.403 1.00 0.00 H new ATOM 0 HA ASP A 16 7.653 4.049 8.195 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.883 6.124 8.415 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.595 5.308 9.938 1.00 0.00 H new ATOM 222 N GLY A 17 5.084 2.395 9.233 1.00 0.00 N ATOM 223 CA GLY A 17 4.608 1.325 10.095 1.00 0.00 C ATOM 224 C GLY A 17 3.628 1.858 11.141 1.00 0.00 C ATOM 225 O GLY A 17 3.159 1.110 11.997 1.00 0.00 O ATOM 0 H GLY A 17 4.465 2.624 8.455 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.121 0.558 9.493 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.454 0.851 10.593 1.00 0.00 H new ATOM 229 N ARG A 18 3.345 3.149 11.036 1.00 0.00 N ATOM 230 CA ARG A 18 2.427 3.791 11.961 1.00 0.00 C ATOM 231 C ARG A 18 0.986 3.635 11.473 1.00 0.00 C ATOM 232 O ARG A 18 0.611 4.193 10.442 1.00 0.00 O ATOM 233 CB ARG A 18 2.749 5.280 12.111 1.00 0.00 C ATOM 234 CG ARG A 18 4.214 5.487 12.501 1.00 0.00 C ATOM 235 CD ARG A 18 4.581 6.973 12.482 1.00 0.00 C ATOM 236 NE ARG A 18 4.947 7.421 13.844 1.00 0.00 N ATOM 237 CZ ARG A 18 5.402 8.647 14.134 1.00 0.00 C ATOM 238 NH1 ARG A 18 5.549 9.556 13.160 1.00 0.00 N ATOM 239 NH2 ARG A 18 5.710 8.966 15.399 1.00 0.00 N ATOM 0 H ARG A 18 3.735 3.767 10.325 1.00 0.00 H new ATOM 0 HA ARG A 18 2.540 3.306 12.931 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.542 5.797 11.174 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.101 5.721 12.868 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.391 5.078 13.496 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.858 4.941 11.812 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.413 7.142 11.799 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.740 7.559 12.111 1.00 0.00 H new ATOM 0 HE ARG A 18 4.847 6.755 14.610 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.314 9.314 12.197 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.896 10.489 13.382 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.598 8.275 16.141 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.056 9.900 15.620 1.00 0.00 H new ATOM 253 N CYS A 19 0.216 2.873 12.236 1.00 0.00 N ATOM 254 CA CYS A 19 -1.177 2.638 11.896 1.00 0.00 C ATOM 255 C CYS A 19 -1.880 3.992 11.787 1.00 0.00 C ATOM 256 O CYS A 19 -2.282 4.569 12.797 1.00 0.00 O ATOM 257 CB CYS A 19 -1.860 1.719 12.910 1.00 0.00 C ATOM 258 SG CYS A 19 -1.201 0.012 12.966 1.00 0.00 S ATOM 0 H CYS A 19 0.531 2.410 13.089 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.238 2.121 10.939 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.766 2.162 13.901 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.925 1.675 12.680 1.00 0.00 H new ATOM 263 N LYS A 20 -2.009 4.459 10.554 1.00 0.00 N ATOM 264 CA LYS A 20 -2.656 5.735 10.301 1.00 0.00 C ATOM 265 C LYS A 20 -4.122 5.494 9.936 1.00 0.00 C ATOM 266 O LYS A 20 -4.517 4.364 9.650 1.00 0.00 O ATOM 267 CB LYS A 20 -1.882 6.529 9.247 1.00 0.00 C ATOM 268 CG LYS A 20 -0.905 7.506 9.905 1.00 0.00 C ATOM 269 CD LYS A 20 -1.071 8.915 9.334 1.00 0.00 C ATOM 270 CE LYS A 20 0.185 9.755 9.573 1.00 0.00 C ATOM 271 NZ LYS A 20 0.338 10.061 11.013 1.00 0.00 N ATOM 0 H LYS A 20 -1.676 3.976 9.719 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.648 6.352 11.200 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.336 5.844 8.599 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.580 7.078 8.615 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.073 7.524 10.982 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.118 7.164 9.748 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.275 8.856 8.265 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.931 9.400 9.797 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.063 9.218 9.214 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.124 10.682 9.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.195 10.632 11.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.492 10.593 11.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.418 9.174 11.550 1.00 0.00 H new ATOM 285 N PRO A 21 -4.910 6.602 9.957 1.00 0.00 N ATOM 286 CA PRO A 21 -6.324 6.522 9.631 1.00 0.00 C ATOM 287 C PRO A 21 -6.531 6.361 8.125 1.00 0.00 C ATOM 288 O PRO A 21 -5.786 6.930 7.328 1.00 0.00 O ATOM 289 CB PRO A 21 -6.927 7.804 10.181 1.00 0.00 C ATOM 290 CG PRO A 21 -5.763 8.762 10.379 1.00 0.00 C ATOM 291 CD PRO A 21 -4.478 7.956 10.290 1.00 0.00 C ATOM 0 HA PRO A 21 -6.809 5.650 10.070 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.660 8.219 9.489 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.445 7.619 11.122 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.777 9.543 9.619 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.837 9.258 11.347 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.811 8.357 9.527 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.932 7.976 11.233 1.00 0.00 H new ATOM 299 N THR A 22 -7.547 5.585 7.778 1.00 0.00 N ATOM 300 CA THR A 22 -7.862 5.342 6.380 1.00 0.00 C ATOM 301 C THR A 22 -8.714 6.483 5.820 1.00 0.00 C ATOM 302 O THR A 22 -9.193 6.407 4.689 1.00 0.00 O ATOM 303 CB THR A 22 -8.536 3.973 6.278 1.00 0.00 C ATOM 304 OG1 THR A 22 -7.846 3.174 7.236 1.00 0.00 O ATOM 305 CG2 THR A 22 -8.256 3.280 4.944 1.00 0.00 C ATOM 0 H THR A 22 -8.164 5.116 8.441 1.00 0.00 H new ATOM 0 HA THR A 22 -6.960 5.322 5.769 1.00 0.00 H new ATOM 0 HB THR A 22 -9.612 4.088 6.408 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.348 2.348 7.395 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.758 2.312 4.924 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.628 3.899 4.127 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.182 3.134 4.828 1.00 0.00 H new