USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 121 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 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -70:sc= 0.962 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 -2.388 -1.056 1.227 1.00 0.79 N ATOM 77 CA CYS A 7 -2.274 -0.722 -0.185 1.00 0.57 C ATOM 78 C CYS A 7 -2.719 -1.895 -1.059 1.00 0.39 C ATOM 79 O CYS A 7 -3.911 -2.112 -1.265 1.00 0.42 O ATOM 80 CB CYS A 7 -0.837 -0.321 -0.525 1.00 0.53 C ATOM 81 SG CYS A 7 -0.588 0.256 -2.236 1.00 0.84 S ATOM 0 HA CYS A 7 -2.930 0.124 -0.388 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.524 0.468 0.159 1.00 0.53 H new ATOM 0 HB3 CYS A 7 -0.184 -1.176 -0.346 1.00 0.53 H new ATOM 86 N LEU A 8 -1.752 -2.649 -1.568 1.00 0.39 N ATOM 87 CA LEU A 8 -2.026 -3.778 -2.444 1.00 0.33 C ATOM 88 C LEU A 8 -2.171 -5.069 -1.645 1.00 0.26 C ATOM 89 O LEU A 8 -2.232 -5.044 -0.414 1.00 0.31 O ATOM 90 CB LEU A 8 -0.901 -3.925 -3.471 1.00 0.51 C ATOM 91 CG LEU A 8 -0.662 -2.700 -4.357 1.00 0.80 C ATOM 92 CD1 LEU A 8 0.519 -2.929 -5.280 1.00 1.33 C ATOM 93 CD2 LEU A 8 -1.903 -2.370 -5.169 1.00 1.36 C ATOM 0 H LEU A 8 -0.760 -2.495 -1.385 1.00 0.39 H new ATOM 0 HA LEU A 8 -2.967 -3.589 -2.961 1.00 0.33 H new ATOM 0 HB2 LEU A 8 0.024 -4.157 -2.942 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -1.125 -4.778 -4.111 1.00 0.51 H new ATOM 0 HG LEU A 8 -0.438 -1.854 -3.707 1.00 0.80 H new ATOM 0 HD11 LEU A 8 0.672 -2.046 -5.901 1.00 1.33 H new ATOM 0 HD12 LEU A 8 1.414 -3.114 -4.686 1.00 1.33 H new ATOM 0 HD13 LEU A 8 0.321 -3.791 -5.917 1.00 1.33 H new ATOM 0 HD21 LEU A 8 -1.709 -1.496 -5.791 1.00 1.36 H new ATOM 0 HD22 LEU A 8 -2.158 -3.218 -5.804 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -2.733 -2.159 -4.495 1.00 1.36 H new ATOM 105 N THR A 9 -2.218 -6.191 -2.356 1.00 0.32 N ATOM 106 CA THR A 9 -2.328 -7.506 -1.734 1.00 0.43 C ATOM 107 C THR A 9 -1.137 -7.785 -0.800 1.00 0.57 C ATOM 108 O THR A 9 -0.042 -8.133 -1.244 1.00 1.35 O ATOM 109 CB THR A 9 -2.446 -8.623 -2.805 1.00 0.52 C ATOM 110 OG1 THR A 9 -2.464 -9.919 -2.189 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.305 -8.553 -3.815 1.00 0.65 C ATOM 0 H THR A 9 -2.181 -6.215 -3.375 1.00 0.32 H new ATOM 0 HA THR A 9 -3.238 -7.506 -1.134 1.00 0.43 H new ATOM 0 HB THR A 9 -3.385 -8.464 -3.334 1.00 0.52 H new ATOM 0 HG1 THR A 9 -2.540 -10.609 -2.881 1.00 0.68 H new ATOM 0 HG21 THR A 9 -1.420 -9.350 -4.550 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.325 -7.588 -4.321 1.00 0.65 H new ATOM 0 HG23 THR A 9 -0.353 -8.671 -3.297 1.00 0.65 H new ATOM 119 N GLY A 10 -1.354 -7.601 0.498 1.00 0.36 N ATOM 120 CA GLY A 10 -0.299 -7.846 1.464 1.00 0.30 C ATOM 121 C GLY A 10 0.567 -6.627 1.681 1.00 0.20 C ATOM 122 O GLY A 10 1.647 -6.717 2.264 1.00 0.29 O ATOM 0 H GLY A 10 -2.239 -7.288 0.897 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -0.740 -8.150 2.413 1.00 0.30 H new ATOM 0 HA3 GLY A 10 0.321 -8.674 1.121 1.00 0.30 H new ATOM 126 N PHE A 11 0.086 -5.487 1.209 1.00 0.18 N ATOM 127 CA PHE A 11 0.830 -4.242 1.306 1.00 0.15 C ATOM 128 C PHE A 11 0.189 -3.291 2.295 1.00 0.21 C ATOM 129 O PHE A 11 -1.028 -3.158 2.342 1.00 0.35 O ATOM 130 CB PHE A 11 0.903 -3.542 -0.051 1.00 0.20 C ATOM 131 CG PHE A 11 1.887 -4.139 -1.006 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.779 -5.455 -1.414 1.00 0.29 C ATOM 133 CD2 PHE A 11 2.920 -3.368 -1.498 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.687 -5.994 -2.297 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.836 -3.899 -2.385 1.00 0.42 C ATOM 136 CZ PHE A 11 3.718 -5.216 -2.787 1.00 0.42 C ATOM 0 H PHE A 11 -0.822 -5.399 0.752 1.00 0.18 H new ATOM 0 HA PHE A 11 1.832 -4.501 1.646 1.00 0.15 H new ATOM 0 HB2 PHE A 11 -0.086 -3.561 -0.509 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.160 -2.495 0.108 1.00 0.20 H new ATOM 0 HD1 PHE A 11 0.974 -6.067 -1.036 1.00 0.29 H new ATOM 0 HD2 PHE A 11 3.013 -2.338 -1.186 1.00 0.33 H new ATOM 0 HE1 PHE A 11 2.593 -7.024 -2.607 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.642 -3.287 -2.763 1.00 0.42 H new ATOM 0 HZ PHE A 11 4.430 -5.636 -3.482 1.00 0.42 H new ATOM 146 N MET A 12 1.012 -2.623 3.072 1.00 0.22 N ATOM 147 CA MET A 12 0.548 -1.553 3.924 1.00 0.32 C ATOM 148 C MET A 12 0.897 -0.220 3.272 1.00 0.28 C ATOM 149 O MET A 12 2.072 0.077 3.042 1.00 0.28 O ATOM 150 CB MET A 12 1.188 -1.641 5.310 1.00 0.46 C ATOM 151 CG MET A 12 0.715 -0.549 6.256 1.00 1.00 C ATOM 152 SD MET A 12 -1.079 -0.555 6.464 1.00 1.85 S ATOM 153 CE MET A 12 -1.294 0.839 7.571 1.00 2.55 C ATOM 0 H MET A 12 2.014 -2.805 3.131 1.00 0.22 H new ATOM 0 HA MET A 12 -0.532 -1.638 4.048 1.00 0.32 H new ATOM 0 HB2 MET A 12 0.963 -2.614 5.746 1.00 0.46 H new ATOM 0 HB3 MET A 12 2.272 -1.581 5.208 1.00 0.46 H new ATOM 0 HG2 MET A 12 1.192 -0.681 7.227 1.00 1.00 H new ATOM 0 HG3 MET A 12 1.031 0.422 5.874 1.00 1.00 H new ATOM 0 HE1 MET A 12 -2.353 0.966 7.795 1.00 2.55 H new ATOM 0 HE2 MET A 12 -0.747 0.657 8.496 1.00 2.55 H new ATOM 0 HE3 MET A 12 -0.913 1.743 7.096 1.00 2.55 H new ATOM 163 N ARG A 13 -0.117 0.557 2.924 1.00 0.30 N ATOM 164 CA ARG A 13 0.116 1.861 2.332 1.00 0.30 C ATOM 165 C ARG A 13 0.447 2.877 3.409 1.00 0.29 C ATOM 166 O ARG A 13 -0.257 2.993 4.409 1.00 0.46 O ATOM 167 CB ARG A 13 -1.097 2.344 1.541 1.00 0.43 C ATOM 168 CG ARG A 13 -0.797 3.583 0.707 1.00 0.53 C ATOM 169 CD ARG A 13 -2.015 4.072 -0.059 1.00 0.67 C ATOM 170 NE ARG A 13 -3.008 4.697 0.814 1.00 0.88 N ATOM 171 CZ ARG A 13 -4.321 4.601 0.634 1.00 1.26 C ATOM 172 NH1 ARG A 13 -4.807 3.864 -0.360 1.00 1.56 N ATOM 173 NH2 ARG A 13 -5.149 5.252 1.441 1.00 1.65 N ATOM 0 H ARG A 13 -1.099 0.309 3.040 1.00 0.30 H new ATOM 0 HA ARG A 13 0.958 1.761 1.647 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -1.441 1.544 0.886 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.912 2.563 2.231 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -0.437 4.379 1.359 1.00 0.53 H new ATOM 0 HG3 ARG A 13 0.006 3.360 0.004 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -1.700 4.788 -0.818 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -2.473 3.233 -0.583 1.00 0.67 H new ATOM 0 HE ARG A 13 -2.672 5.240 1.610 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -4.172 3.370 -0.987 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -5.815 3.792 -0.496 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -4.777 5.825 2.198 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -6.157 5.179 1.304 1.00 1.65 H new ATOM 187 N THR A 14 1.529 3.586 3.201 1.00 0.20 N ATOM 188 CA THR A 14 1.915 4.664 4.093 1.00 0.24 C ATOM 189 C THR A 14 1.219 5.960 3.677 1.00 0.19 C ATOM 190 O THR A 14 0.818 6.108 2.522 1.00 0.20 O ATOM 191 CB THR A 14 3.442 4.870 4.082 1.00 0.34 C ATOM 192 OG1 THR A 14 3.896 5.042 2.734 1.00 0.72 O ATOM 193 CG2 THR A 14 4.157 3.679 4.710 1.00 0.72 C ATOM 0 H THR A 14 2.165 3.438 2.418 1.00 0.20 H new ATOM 0 HA THR A 14 1.610 4.394 5.104 1.00 0.24 H new ATOM 0 HB THR A 14 3.672 5.761 4.667 1.00 0.34 H new ATOM 0 HG1 THR A 14 3.820 4.192 2.252 1.00 0.72 H new ATOM 0 HG21 THR A 14 5.233 3.849 4.690 1.00 0.72 H new ATOM 0 HG22 THR A 14 3.828 3.560 5.742 1.00 0.72 H new ATOM 0 HG23 THR A 14 3.922 2.775 4.147 1.00 0.72 H new ATOM 201 N PRO A 15 1.048 6.905 4.615 1.00 0.27 N ATOM 202 CA PRO A 15 0.460 8.222 4.326 1.00 0.29 C ATOM 203 C PRO A 15 1.281 9.026 3.315 1.00 0.29 C ATOM 204 O PRO A 15 0.820 10.040 2.793 1.00 0.46 O ATOM 205 CB PRO A 15 0.451 8.923 5.689 1.00 0.45 C ATOM 206 CG PRO A 15 1.421 8.168 6.533 1.00 0.75 C ATOM 207 CD PRO A 15 1.374 6.754 6.037 1.00 0.42 C ATOM 0 HA PRO A 15 -0.528 8.129 3.875 1.00 0.29 H new ATOM 0 HB2 PRO A 15 0.744 9.969 5.594 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -0.546 8.910 6.130 1.00 0.45 H new ATOM 0 HG2 PRO A 15 2.425 8.582 6.441 1.00 0.75 H new ATOM 0 HG3 PRO A 15 1.149 8.223 7.587 1.00 0.75 H new ATOM 0 HD2 PRO A 15 2.328 6.246 6.179 1.00 0.42 H new ATOM 0 HD3 PRO A 15 0.620 6.168 6.563 1.00 0.42 H new ATOM 215 N ASP A 16 2.495 8.564 3.048 1.00 0.29 N ATOM 216 CA ASP A 16 3.361 9.197 2.061 1.00 0.42 C ATOM 217 C ASP A 16 2.941 8.778 0.657 1.00 0.37 C ATOM 218 O ASP A 16 2.998 9.565 -0.288 1.00 0.60 O ATOM 219 CB ASP A 16 4.819 8.783 2.283 1.00 0.64 C ATOM 220 CG ASP A 16 5.282 8.960 3.715 1.00 1.29 C ATOM 221 OD1 ASP A 16 4.905 8.129 4.568 1.00 1.99 O ATOM 222 OD2 ASP A 16 6.043 9.909 3.986 1.00 1.86 O ATOM 0 H ASP A 16 2.905 7.749 3.504 1.00 0.29 H new ATOM 0 HA ASP A 16 3.270 10.278 2.170 1.00 0.42 H new ATOM 0 HB2 ASP A 16 4.940 7.739 1.996 1.00 0.64 H new ATOM 0 HB3 ASP A 16 5.460 9.371 1.626 1.00 0.64 H new ATOM 227 N GLY A 17 2.509 7.527 0.532 1.00 0.27 N ATOM 228 CA GLY A 17 2.113 6.990 -0.758 1.00 0.34 C ATOM 229 C GLY A 17 2.868 5.723 -1.101 1.00 0.35 C ATOM 230 O GLY A 17 2.564 5.058 -2.093 1.00 0.66 O ATOM 0 H GLY A 17 2.426 6.870 1.308 1.00 0.27 H new ATOM 0 HA2 GLY A 17 1.043 6.784 -0.752 1.00 0.34 H new ATOM 0 HA3 GLY A 17 2.289 7.738 -1.531 1.00 0.34 H new ATOM 234 N ARG A 18 3.859 5.388 -0.280 1.00 0.26 N ATOM 235 CA ARG A 18 4.675 4.200 -0.505 1.00 0.27 C ATOM 236 C ARG A 18 3.945 2.957 -0.014 1.00 0.25 C ATOM 237 O ARG A 18 3.421 2.933 1.101 1.00 0.46 O ATOM 238 CB ARG A 18 6.040 4.323 0.196 1.00 0.41 C ATOM 239 CG ARG A 18 6.866 3.039 0.165 1.00 1.37 C ATOM 240 CD ARG A 18 8.207 3.215 0.864 1.00 1.54 C ATOM 241 NE ARG A 18 8.865 1.934 1.130 1.00 1.94 N ATOM 242 CZ ARG A 18 9.926 1.798 1.927 1.00 2.66 C ATOM 243 NH1 ARG A 18 10.530 2.866 2.432 1.00 2.99 N ATOM 244 NH2 ARG A 18 10.402 0.592 2.203 1.00 3.54 N ATOM 0 H ARG A 18 4.116 5.924 0.549 1.00 0.26 H new ATOM 0 HA ARG A 18 4.850 4.110 -1.577 1.00 0.27 H new ATOM 0 HB2 ARG A 18 6.610 5.122 -0.277 1.00 0.41 H new ATOM 0 HB3 ARG A 18 5.880 4.616 1.234 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.308 2.236 0.646 1.00 1.37 H new ATOM 0 HG3 ARG A 18 7.032 2.738 -0.869 1.00 1.37 H new ATOM 0 HD2 ARG A 18 8.858 3.834 0.247 1.00 1.54 H new ATOM 0 HD3 ARG A 18 8.058 3.747 1.804 1.00 1.54 H new ATOM 0 HE ARG A 18 8.491 1.098 0.680 1.00 1.94 H new ATOM 0 HH11 ARG A 18 10.184 3.800 2.212 1.00 2.99 H new ATOM 0 HH12 ARG A 18 11.341 2.753 3.041 1.00 2.99 H new ATOM 0 HH21 ARG A 18 9.957 -0.235 1.806 1.00 3.54 H new ATOM 0 HH22 ARG A 18 11.213 0.491 2.813 1.00 3.54 H new ATOM 258 N CYS A 19 3.908 1.932 -0.848 1.00 0.27 N ATOM 259 CA CYS A 19 3.288 0.670 -0.482 1.00 0.38 C ATOM 260 C CYS A 19 4.356 -0.370 -0.177 1.00 0.30 C ATOM 261 O CYS A 19 5.179 -0.685 -1.033 1.00 0.38 O ATOM 262 CB CYS A 19 2.390 0.178 -1.619 1.00 0.57 C ATOM 263 SG CYS A 19 1.105 1.371 -2.128 1.00 0.70 S ATOM 0 H CYS A 19 4.302 1.950 -1.788 1.00 0.27 H new ATOM 0 HA CYS A 19 2.680 0.823 0.410 1.00 0.38 H new ATOM 0 HB2 CYS A 19 3.012 -0.059 -2.482 1.00 0.57 H new ATOM 0 HB3 CYS A 19 1.907 -0.749 -1.310 1.00 0.57 H new ATOM 268 N LYS A 20 4.352 -0.889 1.046 1.00 0.29 N ATOM 269 CA LYS A 20 5.323 -1.904 1.438 1.00 0.35 C ATOM 270 C LYS A 20 4.615 -3.117 2.034 1.00 0.25 C ATOM 271 O LYS A 20 3.690 -2.965 2.831 1.00 0.32 O ATOM 272 CB LYS A 20 6.357 -1.328 2.421 1.00 0.57 C ATOM 273 CG LYS A 20 5.770 -0.797 3.718 1.00 1.23 C ATOM 274 CD LYS A 20 6.822 -0.069 4.543 1.00 1.33 C ATOM 275 CE LYS A 20 6.240 0.463 5.846 1.00 1.62 C ATOM 276 NZ LYS A 20 5.988 -0.621 6.833 1.00 1.70 N ATOM 0 H LYS A 20 3.692 -0.626 1.778 1.00 0.29 H new ATOM 0 HA LYS A 20 5.860 -2.227 0.546 1.00 0.35 H new ATOM 0 HB2 LYS A 20 7.085 -2.104 2.658 1.00 0.57 H new ATOM 0 HB3 LYS A 20 6.899 -0.522 1.926 1.00 0.57 H new ATOM 0 HG2 LYS A 20 4.946 -0.119 3.496 1.00 1.23 H new ATOM 0 HG3 LYS A 20 5.357 -1.622 4.298 1.00 1.23 H new ATOM 0 HD2 LYS A 20 7.647 -0.747 4.762 1.00 1.33 H new ATOM 0 HD3 LYS A 20 7.233 0.757 3.963 1.00 1.33 H new ATOM 0 HE2 LYS A 20 6.926 1.192 6.277 1.00 1.62 H new ATOM 0 HE3 LYS A 20 5.307 0.987 5.638 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 5.592 -0.213 7.704 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 5.313 -1.304 6.433 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 6.882 -1.105 7.053 1.00 1.70 H new ATOM 290 N PRO A 21 5.015 -4.333 1.619 1.00 0.24 N ATOM 291 CA PRO A 21 4.403 -5.579 2.096 1.00 0.30 C ATOM 292 C PRO A 21 4.635 -5.807 3.586 1.00 0.39 C ATOM 293 O PRO A 21 5.691 -5.465 4.124 1.00 0.50 O ATOM 294 CB PRO A 21 5.099 -6.678 1.274 1.00 0.46 C ATOM 295 CG PRO A 21 5.755 -5.968 0.137 1.00 0.47 C ATOM 296 CD PRO A 21 6.092 -4.598 0.653 1.00 0.35 C ATOM 0 HA PRO A 21 3.320 -5.563 1.971 1.00 0.30 H new ATOM 0 HB2 PRO A 21 5.831 -7.215 1.877 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.380 -7.415 0.915 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.652 -6.495 -0.189 1.00 0.47 H new ATOM 0 HG3 PRO A 21 5.089 -5.909 -0.724 1.00 0.47 H new ATOM 0 HD2 PRO A 21 7.073 -4.576 1.127 1.00 0.35 H new ATOM 0 HD3 PRO A 21 6.107 -3.858 -0.147 1.00 0.35 H new ATOM 304 N THR A 22 3.642 -6.393 4.240 1.00 0.47 N ATOM 305 CA THR A 22 3.719 -6.689 5.666 1.00 0.67 C ATOM 306 C THR A 22 4.174 -8.128 5.892 1.00 1.03 C ATOM 307 O THR A 22 4.099 -8.655 7.005 1.00 1.75 O ATOM 308 CB THR A 22 2.349 -6.468 6.344 1.00 0.97 C ATOM 309 OG1 THR A 22 1.334 -7.205 5.646 1.00 1.67 O ATOM 310 CG2 THR A 22 1.985 -4.992 6.361 1.00 0.83 C ATOM 0 H THR A 22 2.765 -6.676 3.802 1.00 0.47 H new ATOM 0 HA THR A 22 4.448 -6.011 6.110 1.00 0.67 H new ATOM 0 HB THR A 22 2.416 -6.822 7.373 1.00 0.97 H new ATOM 0 HG1 THR A 22 0.468 -7.062 6.082 1.00 1.67 H new ATOM 0 HG21 THR A 22 1.016 -4.862 6.843 1.00 0.83 H new ATOM 0 HG22 THR A 22 2.743 -4.437 6.913 1.00 0.83 H new ATOM 0 HG23 THR A 22 1.934 -4.618 5.338 1.00 0.83 H new