USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=4 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 126:sc= 1.19 USER MOD Single : A 20 LYS NZ :NH3+ 168:sc=-0.00148 (180deg=-0.157) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 -2.196 -0.954 0.444 1.00 0.79 N ATOM 77 CA CYS A 7 -2.046 -0.782 -0.992 1.00 0.57 C ATOM 78 C CYS A 7 -2.536 -2.040 -1.723 1.00 0.39 C ATOM 79 O CYS A 7 -3.729 -2.175 -1.996 1.00 0.42 O ATOM 80 CB CYS A 7 -0.581 -0.474 -1.325 1.00 0.53 C ATOM 81 SG CYS A 7 -0.309 0.269 -2.964 1.00 0.84 S ATOM 0 HA CYS A 7 -2.654 0.058 -1.328 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.185 0.201 -0.566 1.00 0.53 H new ATOM 0 HB3 CYS A 7 -0.007 -1.398 -1.261 1.00 0.53 H new ATOM 86 N LEU A 8 -1.625 -2.962 -2.027 1.00 0.39 N ATOM 87 CA LEU A 8 -2.003 -4.242 -2.620 1.00 0.33 C ATOM 88 C LEU A 8 -2.238 -5.277 -1.525 1.00 0.26 C ATOM 89 O LEU A 8 -2.169 -4.956 -0.337 1.00 0.31 O ATOM 90 CB LEU A 8 -0.922 -4.765 -3.581 1.00 0.51 C ATOM 91 CG LEU A 8 -0.746 -3.990 -4.894 1.00 0.80 C ATOM 92 CD1 LEU A 8 -0.003 -2.681 -4.664 1.00 1.33 C ATOM 93 CD2 LEU A 8 -0.025 -4.850 -5.925 1.00 1.36 C ATOM 0 H LEU A 8 -0.623 -2.847 -1.873 1.00 0.39 H new ATOM 0 HA LEU A 8 -2.920 -4.080 -3.187 1.00 0.33 H new ATOM 0 HB2 LEU A 8 0.032 -4.766 -3.054 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -1.153 -5.802 -3.824 1.00 0.51 H new ATOM 0 HG LEU A 8 -1.736 -3.745 -5.280 1.00 0.80 H new ATOM 0 HD11 LEU A 8 0.107 -2.154 -5.612 1.00 1.33 H new ATOM 0 HD12 LEU A 8 -0.566 -2.061 -3.967 1.00 1.33 H new ATOM 0 HD13 LEU A 8 0.983 -2.890 -4.249 1.00 1.33 H new ATOM 0 HD21 LEU A 8 0.092 -4.287 -6.851 1.00 1.36 H new ATOM 0 HD22 LEU A 8 0.957 -5.129 -5.543 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -0.608 -5.750 -6.120 1.00 1.36 H new ATOM 105 N THR A 9 -2.499 -6.513 -1.923 1.00 0.32 N ATOM 106 CA THR A 9 -2.653 -7.607 -0.977 1.00 0.43 C ATOM 107 C THR A 9 -1.361 -7.811 -0.180 1.00 0.57 C ATOM 108 O THR A 9 -0.293 -8.058 -0.747 1.00 1.35 O ATOM 109 CB THR A 9 -3.060 -8.914 -1.701 1.00 0.52 C ATOM 110 OG1 THR A 9 -3.302 -9.960 -0.752 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.993 -9.358 -2.696 1.00 0.65 C ATOM 0 H THR A 9 -2.609 -6.784 -2.900 1.00 0.32 H new ATOM 0 HA THR A 9 -3.451 -7.345 -0.282 1.00 0.43 H new ATOM 0 HB THR A 9 -3.977 -8.709 -2.253 1.00 0.52 H new ATOM 0 HG1 THR A 9 -3.560 -10.778 -1.226 1.00 0.68 H new ATOM 0 HG21 THR A 9 -2.312 -10.278 -3.185 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.848 -8.580 -3.445 1.00 0.65 H new ATOM 0 HG23 THR A 9 -1.055 -9.534 -2.169 1.00 0.65 H new ATOM 119 N GLY A 10 -1.450 -7.659 1.137 1.00 0.36 N ATOM 120 CA GLY A 10 -0.280 -7.816 1.976 1.00 0.30 C ATOM 121 C GLY A 10 0.562 -6.561 2.016 1.00 0.20 C ATOM 122 O GLY A 10 1.569 -6.500 2.716 1.00 0.29 O ATOM 0 H GLY A 10 -2.310 -7.430 1.636 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -0.592 -8.076 2.988 1.00 0.30 H new ATOM 0 HA3 GLY A 10 0.323 -8.645 1.606 1.00 0.30 H new ATOM 126 N PHE A 11 0.145 -5.557 1.258 1.00 0.18 N ATOM 127 CA PHE A 11 0.876 -4.303 1.175 1.00 0.15 C ATOM 128 C PHE A 11 0.209 -3.233 2.020 1.00 0.21 C ATOM 129 O PHE A 11 -1.007 -3.037 1.946 1.00 0.35 O ATOM 130 CB PHE A 11 0.944 -3.799 -0.268 1.00 0.20 C ATOM 131 CG PHE A 11 1.909 -4.532 -1.156 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.806 -5.898 -1.346 1.00 0.29 C ATOM 133 CD2 PHE A 11 2.911 -3.842 -1.813 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.687 -6.565 -2.171 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.798 -4.502 -2.642 1.00 0.42 C ATOM 136 CZ PHE A 11 3.687 -5.868 -2.821 1.00 0.42 C ATOM 0 H PHE A 11 -0.701 -5.588 0.689 1.00 0.18 H new ATOM 0 HA PHE A 11 1.883 -4.496 1.544 1.00 0.15 H new ATOM 0 HB2 PHE A 11 -0.052 -3.866 -0.707 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.216 -2.744 -0.255 1.00 0.20 H new ATOM 0 HD1 PHE A 11 1.026 -6.449 -0.842 1.00 0.29 H new ATOM 0 HD2 PHE A 11 3.002 -2.774 -1.677 1.00 0.33 H new ATOM 0 HE1 PHE A 11 2.595 -7.632 -2.309 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.577 -3.951 -3.149 1.00 0.42 H new ATOM 0 HZ PHE A 11 4.379 -6.388 -3.466 1.00 0.42 H new ATOM 146 N MET A 12 1.000 -2.531 2.801 1.00 0.22 N ATOM 147 CA MET A 12 0.502 -1.393 3.531 1.00 0.32 C ATOM 148 C MET A 12 0.895 -0.115 2.808 1.00 0.28 C ATOM 149 O MET A 12 2.081 0.168 2.613 1.00 0.28 O ATOM 150 CB MET A 12 1.032 -1.378 4.962 1.00 0.46 C ATOM 151 CG MET A 12 0.460 -0.243 5.794 1.00 1.00 C ATOM 152 SD MET A 12 -1.341 -0.286 5.870 1.00 1.85 S ATOM 153 CE MET A 12 -1.685 1.236 6.760 1.00 2.55 C ATOM 0 H MET A 12 1.990 -2.730 2.945 1.00 0.22 H new ATOM 0 HA MET A 12 -0.585 -1.462 3.582 1.00 0.32 H new ATOM 0 HB2 MET A 12 0.795 -2.328 5.441 1.00 0.46 H new ATOM 0 HB3 MET A 12 2.119 -1.294 4.941 1.00 0.46 H new ATOM 0 HG2 MET A 12 0.865 -0.297 6.805 1.00 1.00 H new ATOM 0 HG3 MET A 12 0.780 0.710 5.373 1.00 1.00 H new ATOM 0 HE1 MET A 12 -2.762 1.349 6.885 1.00 2.55 H new ATOM 0 HE2 MET A 12 -1.208 1.201 7.739 1.00 2.55 H new ATOM 0 HE3 MET A 12 -1.294 2.083 6.197 1.00 2.55 H new ATOM 163 N ARG A 13 -0.107 0.607 2.342 1.00 0.30 N ATOM 164 CA ARG A 13 0.101 1.926 1.778 1.00 0.30 C ATOM 165 C ARG A 13 0.195 2.937 2.908 1.00 0.29 C ATOM 166 O ARG A 13 -0.786 3.193 3.604 1.00 0.46 O ATOM 167 CB ARG A 13 -1.046 2.304 0.844 1.00 0.43 C ATOM 168 CG ARG A 13 -0.809 3.596 0.077 1.00 0.53 C ATOM 169 CD ARG A 13 -2.082 4.091 -0.582 1.00 0.67 C ATOM 170 NE ARG A 13 -3.058 4.548 0.405 1.00 0.88 N ATOM 171 CZ ARG A 13 -4.355 4.702 0.151 1.00 1.26 C ATOM 172 NH1 ARG A 13 -4.846 4.408 -1.047 1.00 1.56 N ATOM 173 NH2 ARG A 13 -5.164 5.155 1.093 1.00 1.65 N ATOM 0 H ARG A 13 -1.079 0.299 2.344 1.00 0.30 H new ATOM 0 HA ARG A 13 1.025 1.923 1.200 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -1.206 1.494 0.133 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.961 2.401 1.428 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -0.429 4.359 0.756 1.00 0.53 H new ATOM 0 HG3 ARG A 13 -0.044 3.435 -0.682 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -1.845 4.907 -1.265 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -2.517 3.291 -1.181 1.00 0.67 H new ATOM 0 HE ARG A 13 -2.725 4.762 1.345 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -4.228 4.061 -1.780 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -5.841 4.529 -1.234 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -4.794 5.387 2.015 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -6.158 5.273 0.898 1.00 1.65 H new ATOM 187 N THR A 14 1.370 3.493 3.094 1.00 0.20 N ATOM 188 CA THR A 14 1.593 4.419 4.185 1.00 0.24 C ATOM 189 C THR A 14 1.128 5.826 3.808 1.00 0.19 C ATOM 190 O THR A 14 0.961 6.127 2.628 1.00 0.20 O ATOM 191 CB THR A 14 3.078 4.455 4.593 1.00 0.34 C ATOM 192 OG1 THR A 14 3.885 4.936 3.508 1.00 0.72 O ATOM 193 CG2 THR A 14 3.557 3.075 5.013 1.00 0.72 C ATOM 0 H THR A 14 2.186 3.322 2.506 1.00 0.20 H new ATOM 0 HA THR A 14 1.008 4.067 5.035 1.00 0.24 H new ATOM 0 HB THR A 14 3.177 5.134 5.440 1.00 0.34 H new ATOM 0 HG1 THR A 14 4.433 5.688 3.816 1.00 0.72 H new ATOM 0 HG21 THR A 14 4.608 3.125 5.297 1.00 0.72 H new ATOM 0 HG22 THR A 14 2.968 2.728 5.862 1.00 0.72 H new ATOM 0 HG23 THR A 14 3.438 2.380 4.182 1.00 0.72 H new ATOM 201 N PRO A 15 0.904 6.699 4.810 1.00 0.27 N ATOM 202 CA PRO A 15 0.539 8.108 4.581 1.00 0.29 C ATOM 203 C PRO A 15 1.598 8.879 3.787 1.00 0.29 C ATOM 204 O PRO A 15 1.385 10.034 3.413 1.00 0.46 O ATOM 205 CB PRO A 15 0.410 8.681 5.995 1.00 0.45 C ATOM 206 CG PRO A 15 0.180 7.497 6.873 1.00 0.75 C ATOM 207 CD PRO A 15 0.937 6.368 6.245 1.00 0.42 C ATOM 0 HA PRO A 15 -0.370 8.192 3.985 1.00 0.29 H new ATOM 0 HB2 PRO A 15 1.312 9.219 6.286 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -0.418 9.387 6.060 1.00 0.45 H new ATOM 0 HG2 PRO A 15 0.533 7.688 7.887 1.00 0.75 H new ATOM 0 HG3 PRO A 15 -0.882 7.264 6.944 1.00 0.75 H new ATOM 0 HD2 PRO A 15 1.958 6.309 6.621 1.00 0.42 H new ATOM 0 HD3 PRO A 15 0.467 5.406 6.447 1.00 0.42 H new ATOM 215 N ASP A 16 2.730 8.234 3.525 1.00 0.29 N ATOM 216 CA ASP A 16 3.771 8.820 2.688 1.00 0.42 C ATOM 217 C ASP A 16 3.383 8.678 1.225 1.00 0.37 C ATOM 218 O ASP A 16 3.805 9.462 0.374 1.00 0.60 O ATOM 219 CB ASP A 16 5.118 8.113 2.883 1.00 0.64 C ATOM 220 CG ASP A 16 5.508 7.907 4.332 1.00 1.29 C ATOM 221 OD1 ASP A 16 5.007 6.942 4.946 1.00 1.99 O ATOM 222 OD2 ASP A 16 6.346 8.673 4.845 1.00 1.86 O ATOM 0 H ASP A 16 2.950 7.304 3.881 1.00 0.29 H new ATOM 0 HA ASP A 16 3.870 9.867 2.974 1.00 0.42 H new ATOM 0 HB2 ASP A 16 5.081 7.143 2.387 1.00 0.64 H new ATOM 0 HB3 ASP A 16 5.896 8.695 2.388 1.00 0.64 H new ATOM 227 N GLY A 17 2.567 7.669 0.949 1.00 0.27 N ATOM 228 CA GLY A 17 2.211 7.339 -0.412 1.00 0.34 C ATOM 229 C GLY A 17 2.978 6.129 -0.912 1.00 0.35 C ATOM 230 O GLY A 17 2.996 5.843 -2.110 1.00 0.66 O ATOM 0 H GLY A 17 2.142 7.068 1.655 1.00 0.27 H new ATOM 0 HA2 GLY A 17 1.141 7.142 -0.471 1.00 0.34 H new ATOM 0 HA3 GLY A 17 2.414 8.192 -1.059 1.00 0.34 H new ATOM 234 N ARG A 18 3.608 5.415 0.012 1.00 0.26 N ATOM 235 CA ARG A 18 4.430 4.263 -0.332 1.00 0.27 C ATOM 236 C ARG A 18 3.642 2.967 -0.188 1.00 0.25 C ATOM 237 O ARG A 18 2.735 2.870 0.640 1.00 0.46 O ATOM 238 CB ARG A 18 5.658 4.219 0.577 1.00 0.41 C ATOM 239 CG ARG A 18 6.556 5.449 0.491 1.00 1.37 C ATOM 240 CD ARG A 18 7.706 5.368 1.486 1.00 1.54 C ATOM 241 NE ARG A 18 8.583 4.224 1.226 1.00 1.94 N ATOM 242 CZ ARG A 18 9.015 3.385 2.171 1.00 2.66 C ATOM 243 NH1 ARG A 18 8.622 3.533 3.433 1.00 2.99 N ATOM 244 NH2 ARG A 18 9.826 2.385 1.847 1.00 3.54 N ATOM 0 H ARG A 18 3.564 5.615 1.011 1.00 0.26 H new ATOM 0 HA ARG A 18 4.742 4.362 -1.372 1.00 0.27 H new ATOM 0 HB2 ARG A 18 5.326 4.099 1.608 1.00 0.41 H new ATOM 0 HB3 ARG A 18 6.247 3.337 0.327 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.953 5.541 -0.520 1.00 1.37 H new ATOM 0 HG3 ARG A 18 5.967 6.346 0.685 1.00 1.37 H new ATOM 0 HD2 ARG A 18 8.289 6.288 1.441 1.00 1.54 H new ATOM 0 HD3 ARG A 18 7.305 5.294 2.497 1.00 1.54 H new ATOM 0 HE ARG A 18 8.882 4.058 0.265 1.00 1.94 H new ATOM 0 HH11 ARG A 18 7.987 4.291 3.684 1.00 2.99 H new ATOM 0 HH12 ARG A 18 8.956 2.889 4.150 1.00 2.99 H new ATOM 0 HH21 ARG A 18 10.118 2.259 0.878 1.00 3.54 H new ATOM 0 HH22 ARG A 18 10.157 1.743 2.567 1.00 3.54 H new ATOM 258 N CYS A 19 3.989 1.974 -0.990 1.00 0.27 N ATOM 259 CA CYS A 19 3.340 0.678 -0.928 1.00 0.38 C ATOM 260 C CYS A 19 4.364 -0.410 -0.630 1.00 0.30 C ATOM 261 O CYS A 19 5.168 -0.762 -1.492 1.00 0.38 O ATOM 262 CB CYS A 19 2.632 0.370 -2.250 1.00 0.57 C ATOM 263 SG CYS A 19 1.269 1.512 -2.665 1.00 0.70 S ATOM 0 H CYS A 19 4.722 2.043 -1.696 1.00 0.27 H new ATOM 0 HA CYS A 19 2.600 0.703 -0.128 1.00 0.38 H new ATOM 0 HB2 CYS A 19 3.367 0.394 -3.055 1.00 0.57 H new ATOM 0 HB3 CYS A 19 2.238 -0.645 -2.208 1.00 0.57 H new ATOM 268 N LYS A 20 4.351 -0.933 0.590 1.00 0.29 N ATOM 269 CA LYS A 20 5.279 -1.994 0.961 1.00 0.35 C ATOM 270 C LYS A 20 4.563 -3.079 1.758 1.00 0.25 C ATOM 271 O LYS A 20 3.696 -2.784 2.582 1.00 0.32 O ATOM 272 CB LYS A 20 6.461 -1.427 1.758 1.00 0.57 C ATOM 273 CG LYS A 20 6.075 -0.780 3.082 1.00 1.23 C ATOM 274 CD LYS A 20 7.295 -0.217 3.791 1.00 1.33 C ATOM 275 CE LYS A 20 6.939 0.390 5.133 1.00 1.62 C ATOM 276 NZ LYS A 20 6.438 -0.627 6.090 1.00 1.70 N ATOM 0 H LYS A 20 3.715 -0.643 1.333 1.00 0.29 H new ATOM 0 HA LYS A 20 5.669 -2.442 0.047 1.00 0.35 H new ATOM 0 HB2 LYS A 20 7.170 -2.231 1.954 1.00 0.57 H new ATOM 0 HB3 LYS A 20 6.977 -0.689 1.144 1.00 0.57 H new ATOM 0 HG2 LYS A 20 5.354 0.017 2.904 1.00 1.23 H new ATOM 0 HG3 LYS A 20 5.586 -1.515 3.721 1.00 1.23 H new ATOM 0 HD2 LYS A 20 8.029 -1.010 3.934 1.00 1.33 H new ATOM 0 HD3 LYS A 20 7.763 0.541 3.162 1.00 1.33 H new ATOM 0 HE2 LYS A 20 7.817 0.881 5.553 1.00 1.62 H new ATOM 0 HE3 LYS A 20 6.180 1.160 4.992 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 6.399 -0.216 7.045 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 5.485 -0.932 5.805 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 7.078 -1.447 6.092 1.00 1.70 H new ATOM 290 N PRO A 21 4.885 -4.350 1.489 1.00 0.24 N ATOM 291 CA PRO A 21 4.283 -5.486 2.191 1.00 0.30 C ATOM 292 C PRO A 21 4.632 -5.507 3.676 1.00 0.39 C ATOM 293 O PRO A 21 5.711 -5.071 4.085 1.00 0.50 O ATOM 294 CB PRO A 21 4.881 -6.713 1.493 1.00 0.46 C ATOM 295 CG PRO A 21 5.414 -6.202 0.197 1.00 0.47 C ATOM 296 CD PRO A 21 5.847 -4.791 0.467 1.00 0.35 C ATOM 0 HA PRO A 21 3.195 -5.445 2.150 1.00 0.30 H new ATOM 0 HB2 PRO A 21 5.671 -7.162 2.094 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.126 -7.482 1.333 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.250 -6.809 -0.150 1.00 0.47 H new ATOM 0 HG3 PRO A 21 4.651 -6.236 -0.581 1.00 0.47 H new ATOM 0 HD2 PRO A 21 6.874 -4.745 0.830 1.00 0.35 H new ATOM 0 HD3 PRO A 21 5.798 -4.173 -0.430 1.00 0.35 H new ATOM 304 N THR A 22 3.700 -6.000 4.481 1.00 0.47 N ATOM 305 CA THR A 22 3.914 -6.140 5.909 1.00 0.67 C ATOM 306 C THR A 22 4.314 -7.573 6.246 1.00 1.03 C ATOM 307 O THR A 22 4.646 -7.895 7.387 1.00 1.75 O ATOM 308 CB THR A 22 2.641 -5.766 6.689 1.00 0.97 C ATOM 309 OG1 THR A 22 1.557 -6.607 6.282 1.00 1.67 O ATOM 310 CG2 THR A 22 2.271 -4.311 6.447 1.00 0.83 C ATOM 0 H THR A 22 2.782 -6.311 4.162 1.00 0.47 H new ATOM 0 HA THR A 22 4.718 -5.463 6.199 1.00 0.67 H new ATOM 0 HB THR A 22 2.835 -5.907 7.752 1.00 0.97 H new ATOM 0 HG1 THR A 22 0.750 -6.366 6.783 1.00 1.67 H new ATOM 0 HG21 THR A 22 1.368 -4.067 7.007 1.00 0.83 H new ATOM 0 HG22 THR A 22 3.087 -3.668 6.776 1.00 0.83 H new ATOM 0 HG23 THR A 22 2.092 -4.153 5.384 1.00 0.83 H new