USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 113 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 Set 1.1: A 12 MET CE :methyl 146:sc= -0.0701 (180deg=-2.05!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ -137:sc= 0.0201 (180deg=-0.0465) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.724 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 170:sc= 0.0173 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -6.773 -3.072 -0.177 1.00 0.63 N ATOM 88 CA VAL A 8 -7.029 -4.404 -0.715 1.00 0.60 C ATOM 89 C VAL A 8 -6.140 -5.436 -0.010 1.00 0.39 C ATOM 90 O VAL A 8 -5.062 -5.100 0.495 1.00 0.36 O ATOM 91 CB VAL A 8 -6.771 -4.446 -2.241 1.00 0.85 C ATOM 92 CG1 VAL A 8 -7.223 -5.773 -2.847 1.00 1.46 C ATOM 93 CG2 VAL A 8 -7.463 -3.279 -2.932 1.00 1.26 C ATOM 0 HA VAL A 8 -8.077 -4.646 -0.536 1.00 0.60 H new ATOM 0 HB VAL A 8 -5.696 -4.358 -2.399 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -7.027 -5.769 -3.919 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -6.674 -6.591 -2.381 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.291 -5.907 -2.673 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -7.271 -3.325 -4.004 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -8.537 -3.335 -2.753 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -7.078 -2.340 -2.534 1.00 1.26 H new ATOM 103 N ALA A 9 -6.607 -6.679 0.042 1.00 0.42 N ATOM 104 CA ALA A 9 -5.873 -7.753 0.704 1.00 0.42 C ATOM 105 C ALA A 9 -4.472 -7.908 0.124 1.00 0.38 C ATOM 106 O ALA A 9 -4.303 -8.258 -1.045 1.00 0.84 O ATOM 107 CB ALA A 9 -6.639 -9.063 0.598 1.00 0.66 C ATOM 0 H ALA A 9 -7.495 -6.969 -0.368 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.771 -7.489 1.757 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -6.078 -9.854 1.097 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.614 -8.954 1.074 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.775 -9.321 -0.452 1.00 0.66 H new ATOM 113 N GLY A 10 -3.474 -7.618 0.944 1.00 0.32 N ATOM 114 CA GLY A 10 -2.099 -7.726 0.507 1.00 0.28 C ATOM 115 C GLY A 10 -1.499 -6.382 0.155 1.00 0.22 C ATOM 116 O GLY A 10 -0.495 -6.309 -0.552 1.00 0.32 O ATOM 0 H GLY A 10 -3.593 -7.308 1.909 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.506 -8.191 1.294 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -2.047 -8.383 -0.361 1.00 0.28 H new ATOM 120 N TYR A 11 -2.117 -5.307 0.633 1.00 0.14 N ATOM 121 CA TYR A 11 -1.608 -3.970 0.378 1.00 0.14 C ATOM 122 C TYR A 11 -1.443 -3.160 1.655 1.00 0.21 C ATOM 123 O TYR A 11 -2.347 -3.077 2.488 1.00 0.35 O ATOM 124 CB TYR A 11 -2.511 -3.221 -0.594 1.00 0.20 C ATOM 125 CG TYR A 11 -2.491 -3.787 -1.998 1.00 0.22 C ATOM 126 CD1 TYR A 11 -3.340 -4.820 -2.351 1.00 0.38 C ATOM 127 CD2 TYR A 11 -1.628 -3.284 -2.965 1.00 0.22 C ATOM 128 CE1 TYR A 11 -3.336 -5.341 -3.630 1.00 0.47 C ATOM 129 CE2 TYR A 11 -1.617 -3.799 -4.246 1.00 0.28 C ATOM 130 CZ TYR A 11 -2.437 -4.827 -4.573 1.00 0.38 C ATOM 131 OH TYR A 11 -2.471 -5.340 -5.856 1.00 0.49 O ATOM 0 H TYR A 11 -2.967 -5.338 1.196 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.621 -4.093 -0.068 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.534 -3.242 -0.217 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.206 -2.175 -0.628 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -4.017 -5.226 -1.614 1.00 0.38 H new ATOM 0 HD2 TYR A 11 -0.956 -2.478 -2.710 1.00 0.22 H new ATOM 0 HE1 TYR A 11 -4.017 -6.134 -3.900 1.00 0.47 H new ATOM 0 HE2 TYR A 11 -0.953 -3.382 -4.989 1.00 0.28 H new ATOM 0 HH TYR A 11 -1.795 -4.892 -6.406 1.00 0.49 H new ATOM 141 N MET A 12 -0.267 -2.566 1.785 1.00 0.28 N ATOM 142 CA MET A 12 0.021 -1.619 2.848 1.00 0.40 C ATOM 143 C MET A 12 -0.017 -0.217 2.259 1.00 0.34 C ATOM 144 O MET A 12 0.056 -0.054 1.042 1.00 0.41 O ATOM 145 CB MET A 12 1.388 -1.904 3.492 1.00 0.57 C ATOM 146 CG MET A 12 2.547 -1.944 2.511 1.00 1.09 C ATOM 147 SD MET A 12 4.144 -2.124 3.337 1.00 2.12 S ATOM 148 CE MET A 12 5.239 -2.361 1.939 1.00 2.36 C ATOM 0 H MET A 12 0.517 -2.729 1.153 1.00 0.28 H new ATOM 0 HA MET A 12 -0.727 -1.714 3.635 1.00 0.40 H new ATOM 0 HB2 MET A 12 1.589 -1.139 4.242 1.00 0.57 H new ATOM 0 HB3 MET A 12 1.338 -2.859 4.015 1.00 0.57 H new ATOM 0 HG2 MET A 12 2.404 -2.773 1.818 1.00 1.09 H new ATOM 0 HG3 MET A 12 2.549 -1.029 1.918 1.00 1.09 H new ATOM 0 HE1 MET A 12 6.206 -1.905 2.153 1.00 2.36 H new ATOM 0 HE2 MET A 12 5.373 -3.428 1.758 1.00 2.36 H new ATOM 0 HE3 MET A 12 4.806 -1.895 1.054 1.00 2.36 H new ATOM 158 N ARG A 13 -0.127 0.794 3.098 1.00 0.39 N ATOM 159 CA ARG A 13 -0.388 2.139 2.604 1.00 0.33 C ATOM 160 C ARG A 13 0.623 3.147 3.123 1.00 0.26 C ATOM 161 O ARG A 13 1.226 2.954 4.180 1.00 0.34 O ATOM 162 CB ARG A 13 -1.800 2.561 2.994 1.00 0.41 C ATOM 163 CG ARG A 13 -2.865 1.588 2.527 1.00 0.56 C ATOM 164 CD ARG A 13 -3.744 1.152 3.686 1.00 0.78 C ATOM 165 NE ARG A 13 -4.601 2.241 4.168 1.00 1.46 N ATOM 166 CZ ARG A 13 -4.423 2.899 5.322 1.00 2.35 C ATOM 167 NH1 ARG A 13 -3.426 2.577 6.151 1.00 2.82 N ATOM 168 NH2 ARG A 13 -5.251 3.882 5.647 1.00 3.00 N ATOM 0 H ARG A 13 -0.042 0.717 4.111 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.294 2.119 1.518 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -1.857 2.659 4.078 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -2.007 3.545 2.574 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -3.478 2.055 1.756 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.393 0.716 2.074 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.366 0.313 3.373 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -3.116 0.796 4.503 1.00 0.78 H new ATOM 0 HE ARG A 13 -5.389 2.517 3.583 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -2.786 1.820 5.909 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -3.305 3.088 7.025 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -6.016 4.132 5.021 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -5.123 4.388 6.523 1.00 3.00 H new ATOM 182 N THR A 14 0.804 4.211 2.360 1.00 0.20 N ATOM 183 CA THR A 14 1.684 5.301 2.740 1.00 0.24 C ATOM 184 C THR A 14 0.927 6.295 3.626 1.00 0.20 C ATOM 185 O THR A 14 -0.270 6.121 3.858 1.00 0.20 O ATOM 186 CB THR A 14 2.208 6.026 1.485 1.00 0.34 C ATOM 187 OG1 THR A 14 1.101 6.542 0.728 1.00 0.39 O ATOM 188 CG2 THR A 14 3.034 5.088 0.613 1.00 0.50 C ATOM 0 H THR A 14 0.344 4.343 1.459 1.00 0.20 H new ATOM 0 HA THR A 14 2.529 4.891 3.293 1.00 0.24 H new ATOM 0 HB THR A 14 2.850 6.846 1.806 1.00 0.34 H new ATOM 0 HG1 THR A 14 1.436 7.004 -0.069 1.00 0.39 H new ATOM 0 HG21 THR A 14 3.390 5.627 -0.265 1.00 0.50 H new ATOM 0 HG22 THR A 14 3.887 4.718 1.183 1.00 0.50 H new ATOM 0 HG23 THR A 14 2.417 4.247 0.297 1.00 0.50 H new ATOM 196 N PRO A 15 1.603 7.344 4.139 1.00 0.30 N ATOM 197 CA PRO A 15 0.936 8.419 4.894 1.00 0.35 C ATOM 198 C PRO A 15 -0.197 9.062 4.091 1.00 0.32 C ATOM 199 O PRO A 15 -1.196 9.518 4.650 1.00 0.44 O ATOM 200 CB PRO A 15 2.059 9.430 5.143 1.00 0.50 C ATOM 201 CG PRO A 15 3.316 8.635 5.074 1.00 0.79 C ATOM 202 CD PRO A 15 3.063 7.557 4.058 1.00 0.44 C ATOM 0 HA PRO A 15 0.470 8.052 5.809 1.00 0.35 H new ATOM 0 HB2 PRO A 15 2.051 10.221 4.393 1.00 0.50 H new ATOM 0 HB3 PRO A 15 1.949 9.911 6.115 1.00 0.50 H new ATOM 0 HG2 PRO A 15 4.159 9.260 4.779 1.00 0.79 H new ATOM 0 HG3 PRO A 15 3.562 8.207 6.046 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.369 7.867 3.059 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.615 6.647 4.292 1.00 0.44 H new ATOM 210 N ASP A 16 -0.030 9.081 2.772 1.00 0.30 N ATOM 211 CA ASP A 16 -1.038 9.634 1.875 1.00 0.39 C ATOM 212 C ASP A 16 -2.159 8.630 1.644 1.00 0.38 C ATOM 213 O ASP A 16 -3.315 9.005 1.442 1.00 0.58 O ATOM 214 CB ASP A 16 -0.406 10.020 0.535 1.00 0.55 C ATOM 215 CG ASP A 16 -1.435 10.462 -0.484 1.00 1.26 C ATOM 216 OD1 ASP A 16 -1.961 11.589 -0.356 1.00 1.82 O ATOM 217 OD2 ASP A 16 -1.713 9.698 -1.428 1.00 1.95 O ATOM 0 H ASP A 16 0.798 8.718 2.300 1.00 0.30 H new ATOM 0 HA ASP A 16 -1.455 10.526 2.342 1.00 0.39 H new ATOM 0 HB2 ASP A 16 0.312 10.824 0.694 1.00 0.55 H new ATOM 0 HB3 ASP A 16 0.150 9.169 0.140 1.00 0.55 H new ATOM 222 N GLY A 17 -1.814 7.352 1.678 1.00 0.28 N ATOM 223 CA GLY A 17 -2.805 6.318 1.477 1.00 0.35 C ATOM 224 C GLY A 17 -2.622 5.585 0.165 1.00 0.27 C ATOM 225 O GLY A 17 -3.566 4.992 -0.357 1.00 0.38 O ATOM 0 H GLY A 17 -0.866 7.013 1.841 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -2.752 5.604 2.299 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.800 6.763 1.505 1.00 0.35 H new ATOM 229 N ARG A 18 -1.411 5.631 -0.378 1.00 0.20 N ATOM 230 CA ARG A 18 -1.100 4.904 -1.599 1.00 0.23 C ATOM 231 C ARG A 18 -0.845 3.444 -1.269 1.00 0.24 C ATOM 232 O ARG A 18 -0.073 3.129 -0.357 1.00 0.33 O ATOM 233 CB ARG A 18 0.119 5.513 -2.299 1.00 0.37 C ATOM 234 CG ARG A 18 -0.107 6.938 -2.789 1.00 0.93 C ATOM 235 CD ARG A 18 1.141 7.527 -3.439 1.00 1.57 C ATOM 236 NE ARG A 18 1.591 6.738 -4.587 1.00 2.09 N ATOM 237 CZ ARG A 18 2.447 7.176 -5.512 1.00 3.01 C ATOM 238 NH1 ARG A 18 2.924 8.415 -5.460 1.00 3.52 N ATOM 239 NH2 ARG A 18 2.817 6.371 -6.502 1.00 3.79 N ATOM 0 H ARG A 18 -0.631 6.163 0.008 1.00 0.20 H new ATOM 0 HA ARG A 18 -1.949 4.977 -2.278 1.00 0.23 H new ATOM 0 HB2 ARG A 18 0.964 5.504 -1.611 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.392 4.885 -3.147 1.00 0.37 H new ATOM 0 HG2 ARG A 18 -0.928 6.948 -3.506 1.00 0.93 H new ATOM 0 HG3 ARG A 18 -0.409 7.566 -1.950 1.00 0.93 H new ATOM 0 HD2 ARG A 18 0.934 8.548 -3.761 1.00 1.57 H new ATOM 0 HD3 ARG A 18 1.942 7.581 -2.701 1.00 1.57 H new ATOM 0 HE ARG A 18 1.226 5.791 -4.686 1.00 2.09 H new ATOM 0 HH11 ARG A 18 2.636 9.041 -4.708 1.00 3.52 H new ATOM 0 HH12 ARG A 18 3.578 8.740 -6.172 1.00 3.52 H new ATOM 0 HH21 ARG A 18 2.447 5.422 -6.553 1.00 3.79 H new ATOM 0 HH22 ARG A 18 3.471 6.702 -7.211 1.00 3.79 H new ATOM 253 N CYS A 19 -1.504 2.562 -1.997 1.00 0.31 N ATOM 254 CA CYS A 19 -1.466 1.144 -1.694 1.00 0.36 C ATOM 255 C CYS A 19 -0.350 0.432 -2.441 1.00 0.36 C ATOM 256 O CYS A 19 -0.419 0.225 -3.654 1.00 0.58 O ATOM 257 CB CYS A 19 -2.803 0.491 -2.021 1.00 0.50 C ATOM 258 SG CYS A 19 -4.205 1.107 -1.039 1.00 0.70 S ATOM 0 H CYS A 19 -2.075 2.805 -2.807 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.268 1.050 -0.626 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.020 0.647 -3.078 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -2.714 -0.585 -1.869 1.00 0.50 H new ATOM 0 HG CYS A 19 -5.291 0.489 -1.398 1.00 0.70 H new ATOM 263 N LYS A 20 0.674 0.060 -1.694 1.00 0.32 N ATOM 264 CA LYS A 20 1.757 -0.753 -2.210 1.00 0.37 C ATOM 265 C LYS A 20 1.690 -2.132 -1.565 1.00 0.28 C ATOM 266 O LYS A 20 1.243 -2.252 -0.428 1.00 0.33 O ATOM 267 CB LYS A 20 3.116 -0.088 -1.942 1.00 0.57 C ATOM 268 CG LYS A 20 3.303 0.435 -0.520 1.00 0.95 C ATOM 269 CD LYS A 20 4.645 1.136 -0.366 1.00 1.22 C ATOM 270 CE LYS A 20 4.704 1.982 0.900 1.00 1.60 C ATOM 271 NZ LYS A 20 4.714 1.166 2.147 1.00 2.50 N ATOM 0 H LYS A 20 0.777 0.314 -0.712 1.00 0.32 H new ATOM 0 HA LYS A 20 1.651 -0.854 -3.290 1.00 0.37 H new ATOM 0 HB2 LYS A 20 3.906 -0.808 -2.156 1.00 0.57 H new ATOM 0 HB3 LYS A 20 3.243 0.741 -2.639 1.00 0.57 H new ATOM 0 HG2 LYS A 20 2.497 1.127 -0.275 1.00 0.95 H new ATOM 0 HG3 LYS A 20 3.238 -0.392 0.187 1.00 0.95 H new ATOM 0 HD2 LYS A 20 5.442 0.393 -0.343 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.825 1.770 -1.234 1.00 1.22 H new ATOM 0 HE2 LYS A 20 5.598 2.604 0.873 1.00 1.60 H new ATOM 0 HE3 LYS A 20 3.847 2.656 0.920 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 4.076 1.595 2.848 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 4.393 0.200 1.932 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 5.679 1.133 2.532 1.00 2.50 H new ATOM 285 N PRO A 21 2.084 -3.188 -2.297 1.00 0.28 N ATOM 286 CA PRO A 21 2.087 -4.561 -1.790 1.00 0.33 C ATOM 287 C PRO A 21 2.584 -4.658 -0.353 1.00 0.37 C ATOM 288 O PRO A 21 3.507 -3.948 0.037 1.00 0.50 O ATOM 289 CB PRO A 21 3.070 -5.294 -2.712 1.00 0.54 C ATOM 290 CG PRO A 21 3.416 -4.345 -3.822 1.00 0.60 C ATOM 291 CD PRO A 21 2.529 -3.134 -3.687 1.00 0.37 C ATOM 0 HA PRO A 21 1.079 -4.975 -1.786 1.00 0.33 H new ATOM 0 HB2 PRO A 21 3.965 -5.591 -2.165 1.00 0.54 H new ATOM 0 HB3 PRO A 21 2.622 -6.205 -3.108 1.00 0.54 H new ATOM 0 HG2 PRO A 21 4.466 -4.058 -3.765 1.00 0.60 H new ATOM 0 HG3 PRO A 21 3.268 -4.821 -4.791 1.00 0.60 H new ATOM 0 HD2 PRO A 21 3.073 -2.213 -3.899 1.00 0.37 H new ATOM 0 HD3 PRO A 21 1.688 -3.174 -4.379 1.00 0.37 H new ATOM 299 N THR A 22 1.971 -5.534 0.430 1.00 0.39 N ATOM 300 CA THR A 22 2.423 -5.779 1.792 1.00 0.50 C ATOM 301 C THR A 22 3.836 -6.358 1.788 1.00 0.71 C ATOM 302 O THR A 22 4.571 -6.271 2.771 1.00 0.94 O ATOM 303 CB THR A 22 1.478 -6.745 2.525 1.00 0.59 C ATOM 304 OG1 THR A 22 1.051 -7.784 1.633 1.00 1.00 O ATOM 305 CG2 THR A 22 0.268 -6.014 3.087 1.00 0.67 C ATOM 0 H THR A 22 1.161 -6.086 0.147 1.00 0.39 H new ATOM 0 HA THR A 22 2.423 -4.824 2.317 1.00 0.50 H new ATOM 0 HB THR A 22 2.025 -7.185 3.359 1.00 0.59 H new ATOM 0 HG1 THR A 22 0.584 -8.480 2.141 1.00 1.00 H new ATOM 0 HG21 THR A 22 -0.381 -6.725 3.599 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.599 -5.251 3.792 1.00 0.67 H new ATOM 0 HG23 THR A 22 -0.282 -5.542 2.273 1.00 0.67 H new