USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 136:sc= 1.68 USER MOD Single : A 5 LYS NZ :NH3+ -135:sc= -0.813 (180deg=-2.93!) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0548 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.997 -1.300 3.990 1.00 0.00 N ATOM 2 CA GLY A 1 -7.329 -2.258 4.821 1.00 0.00 C ATOM 3 C GLY A 1 -6.229 -2.986 4.113 1.00 0.00 C ATOM 4 O GLY A 1 -6.132 -4.216 4.204 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.747 -0.830 4.536 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.917 -1.749 5.693 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.057 -2.981 5.189 1.00 0.00 H new ATOM 8 N ARG A 2 -5.395 -2.262 3.421 1.00 0.00 N ATOM 9 CA ARG A 2 -4.295 -2.869 2.719 1.00 0.00 C ATOM 10 C ARG A 2 -3.112 -1.939 2.703 1.00 0.00 C ATOM 11 O ARG A 2 -3.271 -0.719 2.654 1.00 0.00 O ATOM 12 CB ARG A 2 -4.667 -3.212 1.277 1.00 0.00 C ATOM 13 CG ARG A 2 -5.008 -2.005 0.435 1.00 0.00 C ATOM 14 CD ARG A 2 -5.138 -2.353 -1.020 1.00 0.00 C ATOM 15 NE ARG A 2 -5.444 -1.178 -1.817 1.00 0.00 N ATOM 16 CZ ARG A 2 -4.944 -0.937 -3.029 1.00 0.00 C ATOM 17 NH1 ARG A 2 -4.173 -1.843 -3.629 1.00 0.00 N ATOM 18 NH2 ARG A 2 -5.234 0.195 -3.652 1.00 0.00 N ATOM 0 H ARG A 2 -5.455 -1.248 3.327 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.045 -3.790 3.246 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.836 -3.744 0.814 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.518 -3.892 1.283 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.942 -1.569 0.788 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.235 -1.246 0.559 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.210 -2.803 -1.373 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.923 -3.098 -1.150 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.085 -0.490 -1.422 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.963 -2.725 -3.161 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.792 -1.655 -4.556 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.840 0.883 -3.204 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.851 0.379 -4.579 1.00 0.00 H new ATOM 32 N CYS A 3 -1.955 -2.500 2.751 1.00 0.00 N ATOM 33 CA CYS A 3 -0.743 -1.760 2.647 1.00 0.00 C ATOM 34 C CYS A 3 0.074 -2.401 1.545 1.00 0.00 C ATOM 35 O CYS A 3 0.160 -3.640 1.474 1.00 0.00 O ATOM 36 CB CYS A 3 0.010 -1.768 3.983 1.00 0.00 C ATOM 37 SG CYS A 3 -0.981 -1.164 5.407 1.00 0.00 S ATOM 0 H CYS A 3 -1.820 -3.504 2.866 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.941 -0.715 2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.345 -2.784 4.193 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.903 -1.151 3.888 1.00 0.00 H new ATOM 42 N THR A 4 0.603 -1.600 0.660 1.00 0.00 N ATOM 43 CA THR A 4 1.363 -2.106 -0.449 1.00 0.00 C ATOM 44 C THR A 4 2.708 -2.663 -0.007 1.00 0.00 C ATOM 45 O THR A 4 3.415 -2.059 0.816 1.00 0.00 O ATOM 46 CB THR A 4 1.536 -1.029 -1.541 1.00 0.00 C ATOM 47 OG1 THR A 4 1.926 0.210 -0.935 1.00 0.00 O ATOM 48 CG2 THR A 4 0.237 -0.829 -2.304 1.00 0.00 C ATOM 0 H THR A 4 0.520 -0.584 0.687 1.00 0.00 H new ATOM 0 HA THR A 4 0.798 -2.933 -0.878 1.00 0.00 H new ATOM 0 HB THR A 4 2.306 -1.360 -2.238 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.652 0.614 -1.455 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.378 -0.066 -3.070 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.056 -1.767 -2.776 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.545 -0.510 -1.614 1.00 0.00 H new ATOM 56 N LYS A 5 3.019 -3.843 -0.495 1.00 0.00 N ATOM 57 CA LYS A 5 4.282 -4.479 -0.214 1.00 0.00 C ATOM 58 C LYS A 5 5.327 -3.944 -1.183 1.00 0.00 C ATOM 59 O LYS A 5 6.518 -3.872 -0.872 1.00 0.00 O ATOM 60 CB LYS A 5 4.142 -6.003 -0.323 1.00 0.00 C ATOM 61 CG LYS A 5 5.431 -6.776 -0.068 1.00 0.00 C ATOM 62 CD LYS A 5 5.242 -8.303 -0.045 1.00 0.00 C ATOM 63 CE LYS A 5 4.867 -8.938 -1.401 1.00 0.00 C ATOM 64 NZ LYS A 5 3.492 -8.623 -1.861 1.00 0.00 N ATOM 0 H LYS A 5 2.402 -4.387 -1.098 1.00 0.00 H new ATOM 0 HA LYS A 5 4.599 -4.253 0.804 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.386 -6.337 0.387 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.775 -6.251 -1.319 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.157 -6.520 -0.840 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.853 -6.457 0.885 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.164 -8.762 0.311 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.465 -8.546 0.680 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.577 -8.600 -2.156 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.973 -10.020 -1.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.036 -9.490 -2.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.941 -8.237 -1.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.535 -7.921 -2.627 1.00 0.00 H new ATOM 78 N SER A 6 4.872 -3.552 -2.336 1.00 0.00 N ATOM 79 CA SER A 6 5.715 -2.958 -3.314 1.00 0.00 C ATOM 80 C SER A 6 5.870 -1.476 -2.995 1.00 0.00 C ATOM 81 O SER A 6 4.970 -0.866 -2.391 1.00 0.00 O ATOM 82 CB SER A 6 5.117 -3.188 -4.700 1.00 0.00 C ATOM 83 OG SER A 6 3.722 -2.897 -4.704 1.00 0.00 O ATOM 0 H SER A 6 3.896 -3.639 -2.620 1.00 0.00 H new ATOM 0 HA SER A 6 6.706 -3.411 -3.303 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.626 -2.559 -5.430 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.278 -4.222 -5.003 1.00 0.00 H new ATOM 0 HG SER A 6 3.359 -3.049 -5.601 1.00 0.00 H new ATOM 89 N ILE A 7 7.005 -0.908 -3.345 1.00 0.00 N ATOM 90 CA ILE A 7 7.252 0.483 -3.060 1.00 0.00 C ATOM 91 C ILE A 7 6.468 1.373 -4.023 1.00 0.00 C ATOM 92 O ILE A 7 6.344 1.051 -5.213 1.00 0.00 O ATOM 93 CB ILE A 7 8.763 0.853 -3.091 1.00 0.00 C ATOM 94 CG1 ILE A 7 9.371 0.580 -4.478 1.00 0.00 C ATOM 95 CG2 ILE A 7 9.520 0.087 -2.005 1.00 0.00 C ATOM 96 CD1 ILE A 7 10.807 1.019 -4.618 1.00 0.00 C ATOM 0 H ILE A 7 7.766 -1.389 -3.825 1.00 0.00 H new ATOM 0 HA ILE A 7 6.908 0.657 -2.041 1.00 0.00 H new ATOM 0 HB ILE A 7 8.857 1.920 -2.891 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.307 -0.488 -4.687 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.771 1.089 -5.232 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.576 0.356 -2.039 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.111 0.343 -1.027 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.413 -0.985 -2.174 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.161 0.791 -5.624 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.878 2.092 -4.443 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.422 0.491 -3.889 1.00 0.00 H new ATOM 108 N PRO A 8 5.918 2.487 -3.538 1.00 0.00 N ATOM 109 CA PRO A 8 6.027 2.911 -2.143 1.00 0.00 C ATOM 110 C PRO A 8 5.004 2.202 -1.234 1.00 0.00 C ATOM 111 O PRO A 8 3.829 2.084 -1.600 1.00 0.00 O ATOM 112 CB PRO A 8 5.711 4.416 -2.201 1.00 0.00 C ATOM 113 CG PRO A 8 5.429 4.728 -3.638 1.00 0.00 C ATOM 114 CD PRO A 8 5.129 3.427 -4.308 1.00 0.00 C ATOM 0 HA PRO A 8 7.006 2.675 -1.726 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.853 4.658 -1.574 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.551 5.005 -1.832 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.586 5.413 -3.727 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.286 5.215 -4.104 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.066 3.188 -4.273 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.419 3.435 -5.359 1.00 0.00 H new ATOM 122 N PRO A 9 5.434 1.709 -0.049 1.00 0.00 N ATOM 123 CA PRO A 9 4.538 1.044 0.896 1.00 0.00 C ATOM 124 C PRO A 9 3.564 2.047 1.511 1.00 0.00 C ATOM 125 O PRO A 9 3.959 2.918 2.296 1.00 0.00 O ATOM 126 CB PRO A 9 5.483 0.477 1.974 1.00 0.00 C ATOM 127 CG PRO A 9 6.850 0.586 1.396 1.00 0.00 C ATOM 128 CD PRO A 9 6.808 1.756 0.467 1.00 0.00 C ATOM 0 HA PRO A 9 3.929 0.273 0.424 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.403 1.041 2.903 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.236 -0.559 2.208 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.594 0.735 2.178 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.124 -0.326 0.865 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.014 2.692 0.985 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.544 1.665 -0.332 1.00 0.00 H new ATOM 136 N ARG A 10 2.327 1.966 1.104 1.00 0.00 N ATOM 137 CA ARG A 10 1.296 2.862 1.556 1.00 0.00 C ATOM 138 C ARG A 10 0.103 2.071 2.053 1.00 0.00 C ATOM 139 O ARG A 10 -0.241 1.032 1.479 1.00 0.00 O ATOM 140 CB ARG A 10 0.853 3.777 0.409 1.00 0.00 C ATOM 141 CG ARG A 10 1.947 4.681 -0.143 1.00 0.00 C ATOM 142 CD ARG A 10 1.430 5.538 -1.284 1.00 0.00 C ATOM 143 NE ARG A 10 0.327 6.414 -0.856 1.00 0.00 N ATOM 144 CZ ARG A 10 -0.482 7.102 -1.680 1.00 0.00 C ATOM 145 NH1 ARG A 10 -0.317 7.033 -2.999 1.00 0.00 N ATOM 146 NH2 ARG A 10 -1.451 7.863 -1.181 1.00 0.00 N ATOM 0 H ARG A 10 2.001 1.265 0.439 1.00 0.00 H new ATOM 0 HA ARG A 10 1.694 3.469 2.369 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.467 3.159 -0.402 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.028 4.399 0.756 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.328 5.322 0.652 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.783 4.074 -0.491 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.244 6.146 -1.679 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.089 4.895 -2.095 1.00 0.00 H new ATOM 0 HE ARG A 10 0.163 6.506 0.147 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.427 6.455 -3.390 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.935 7.558 -3.618 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.582 7.926 -0.171 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.064 8.384 -1.808 1.00 0.00 H new ATOM 160 N CYS A 11 -0.504 2.539 3.111 1.00 0.00 N ATOM 161 CA CYS A 11 -1.686 1.913 3.653 1.00 0.00 C ATOM 162 C CYS A 11 -2.941 2.652 3.200 1.00 0.00 C ATOM 163 O CYS A 11 -3.111 3.856 3.457 1.00 0.00 O ATOM 164 CB CYS A 11 -1.604 1.813 5.177 1.00 0.00 C ATOM 165 SG CYS A 11 -0.274 0.710 5.780 1.00 0.00 S ATOM 0 H CYS A 11 -0.195 3.365 3.623 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.745 0.896 3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.449 2.810 5.588 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.560 1.455 5.559 1.00 0.00 H new ATOM 170 N PHE A 12 -3.788 1.939 2.508 1.00 0.00 N ATOM 171 CA PHE A 12 -5.009 2.465 1.932 1.00 0.00 C ATOM 172 C PHE A 12 -6.193 2.196 2.878 1.00 0.00 C ATOM 173 O PHE A 12 -6.108 1.291 3.720 1.00 0.00 O ATOM 174 CB PHE A 12 -5.225 1.834 0.546 1.00 0.00 C ATOM 175 CG PHE A 12 -4.206 2.260 -0.482 1.00 0.00 C ATOM 176 CD1 PHE A 12 -4.459 3.340 -1.313 1.00 0.00 C ATOM 177 CD2 PHE A 12 -2.998 1.590 -0.615 1.00 0.00 C ATOM 178 CE1 PHE A 12 -3.533 3.744 -2.253 1.00 0.00 C ATOM 179 CE2 PHE A 12 -2.069 1.992 -1.554 1.00 0.00 C ATOM 180 CZ PHE A 12 -2.336 3.069 -2.374 1.00 0.00 C ATOM 0 H PHE A 12 -3.649 0.946 2.320 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.933 3.545 1.805 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.198 0.749 0.643 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.220 2.097 0.188 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.394 3.873 -1.224 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.782 0.745 0.023 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.745 4.588 -2.893 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.132 1.463 -1.647 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.610 3.383 -3.109 1.00 0.00 H new ATOM 190 N PRO A 13 -7.330 2.938 2.742 1.00 0.00 N ATOM 191 CA PRO A 13 -8.463 2.854 3.687 1.00 0.00 C ATOM 192 C PRO A 13 -9.335 1.612 3.517 1.00 0.00 C ATOM 193 O PRO A 13 -10.391 1.486 4.143 1.00 0.00 O ATOM 194 CB PRO A 13 -9.271 4.108 3.367 1.00 0.00 C ATOM 195 CG PRO A 13 -9.034 4.332 1.919 1.00 0.00 C ATOM 196 CD PRO A 13 -7.614 3.916 1.660 1.00 0.00 C ATOM 0 HA PRO A 13 -8.106 2.784 4.714 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.330 3.965 3.580 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.939 4.959 3.962 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.728 3.747 1.315 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.188 5.379 1.656 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.502 3.466 0.674 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.934 4.767 1.701 1.00 0.00 H new ATOM 204 N ASP A 14 -8.931 0.712 2.663 1.00 0.00 N ATOM 205 CA ASP A 14 -9.677 -0.520 2.470 1.00 0.00 C ATOM 206 C ASP A 14 -9.012 -1.652 3.225 1.00 0.00 C ATOM 207 O ASP A 14 -9.427 -2.808 3.147 1.00 0.00 O ATOM 208 CB ASP A 14 -9.850 -0.860 0.985 1.00 0.00 C ATOM 209 CG ASP A 14 -8.566 -1.179 0.278 1.00 0.00 C ATOM 210 OD1 ASP A 14 -7.655 -0.322 0.266 1.00 0.00 O ATOM 211 OD2 ASP A 14 -8.471 -2.267 -0.339 1.00 0.00 O ATOM 0 H ASP A 14 -8.094 0.800 2.087 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.679 -0.375 2.873 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.524 -1.712 0.894 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.329 -0.019 0.484 1.00 0.00 H new