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 94:sc= 1.25 USER MOD Single : A 5 LYS NZ :NH3+ -169:sc= -0.0112 (180deg=-0.165) USER MOD Single : A 6 SER OG : rot 180:sc= -1.67! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.742 -1.123 4.881 1.00 0.00 N ATOM 2 CA GLY A 1 -6.811 -2.080 5.426 1.00 0.00 C ATOM 3 C GLY A 1 -6.168 -2.861 4.315 1.00 0.00 C ATOM 4 O GLY A 1 -6.515 -4.023 4.067 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.182 -0.587 5.656 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.047 -1.565 6.009 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.329 -2.757 6.105 1.00 0.00 H new ATOM 8 N ARG A 2 -5.259 -2.226 3.632 1.00 0.00 N ATOM 9 CA ARG A 2 -4.617 -2.795 2.473 1.00 0.00 C ATOM 10 C ARG A 2 -3.347 -2.021 2.233 1.00 0.00 C ATOM 11 O ARG A 2 -3.386 -0.806 2.239 1.00 0.00 O ATOM 12 CB ARG A 2 -5.538 -2.588 1.279 1.00 0.00 C ATOM 13 CG ARG A 2 -5.124 -3.279 0.001 1.00 0.00 C ATOM 14 CD ARG A 2 -5.993 -2.815 -1.160 1.00 0.00 C ATOM 15 NE ARG A 2 -7.423 -2.842 -0.827 1.00 0.00 N ATOM 16 CZ ARG A 2 -8.421 -2.949 -1.699 1.00 0.00 C ATOM 17 NH1 ARG A 2 -8.175 -2.985 -3.012 1.00 0.00 N ATOM 18 NH2 ARG A 2 -9.667 -2.986 -1.247 1.00 0.00 N ATOM 0 H ARG A 2 -4.936 -1.287 3.864 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.407 -3.855 2.615 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.536 -2.933 1.550 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.613 -1.518 1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.077 -3.065 -0.212 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.211 -4.359 0.120 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.707 -1.802 -1.444 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.811 -3.452 -2.025 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.672 -2.773 0.160 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.215 -2.930 -3.353 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.947 -3.067 -3.673 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.848 -2.933 -0.245 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.445 -3.068 -1.902 1.00 0.00 H new ATOM 32 N CYS A 3 -2.250 -2.682 2.037 1.00 0.00 N ATOM 33 CA CYS A 3 -1.005 -1.993 1.770 1.00 0.00 C ATOM 34 C CYS A 3 -0.302 -2.621 0.593 1.00 0.00 C ATOM 35 O CYS A 3 -0.606 -3.753 0.208 1.00 0.00 O ATOM 36 CB CYS A 3 -0.091 -1.989 3.007 1.00 0.00 C ATOM 37 SG CYS A 3 -0.783 -1.128 4.467 1.00 0.00 S ATOM 0 H CYS A 3 -2.180 -3.699 2.055 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.239 -0.956 1.527 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.130 -3.020 3.282 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.856 -1.520 2.741 1.00 0.00 H new ATOM 42 N THR A 4 0.569 -1.883 -0.026 1.00 0.00 N ATOM 43 CA THR A 4 1.360 -2.399 -1.094 1.00 0.00 C ATOM 44 C THR A 4 2.516 -3.195 -0.508 1.00 0.00 C ATOM 45 O THR A 4 3.019 -2.871 0.571 1.00 0.00 O ATOM 46 CB THR A 4 1.906 -1.254 -1.982 1.00 0.00 C ATOM 47 OG1 THR A 4 2.602 -0.284 -1.166 1.00 0.00 O ATOM 48 CG2 THR A 4 0.779 -0.568 -2.742 1.00 0.00 C ATOM 0 H THR A 4 0.749 -0.904 0.198 1.00 0.00 H new ATOM 0 HA THR A 4 0.739 -3.042 -1.718 1.00 0.00 H new ATOM 0 HB THR A 4 2.598 -1.686 -2.705 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.559 -0.495 -1.151 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.190 0.232 -3.358 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.275 -1.294 -3.380 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.064 -0.150 -2.033 1.00 0.00 H new ATOM 56 N LYS A 5 2.919 -4.236 -1.186 1.00 0.00 N ATOM 57 CA LYS A 5 4.061 -5.024 -0.752 1.00 0.00 C ATOM 58 C LYS A 5 5.271 -4.567 -1.549 1.00 0.00 C ATOM 59 O LYS A 5 6.299 -5.238 -1.634 1.00 0.00 O ATOM 60 CB LYS A 5 3.781 -6.517 -0.952 1.00 0.00 C ATOM 61 CG LYS A 5 2.533 -6.992 -0.224 1.00 0.00 C ATOM 62 CD LYS A 5 2.308 -8.482 -0.393 1.00 0.00 C ATOM 63 CE LYS A 5 1.030 -8.934 0.307 1.00 0.00 C ATOM 64 NZ LYS A 5 1.059 -8.678 1.768 1.00 0.00 N ATOM 0 H LYS A 5 2.478 -4.566 -2.045 1.00 0.00 H new ATOM 0 HA LYS A 5 4.253 -4.877 0.311 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.673 -6.721 -2.017 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.639 -7.092 -0.603 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.621 -6.757 0.837 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.666 -6.450 -0.600 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.249 -8.725 -1.454 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.160 -9.029 0.012 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.177 -8.416 -0.132 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.881 -9.999 0.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.260 -9.165 2.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.952 -9.034 2.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.985 -7.655 1.943 1.00 0.00 H new ATOM 78 N SER A 6 5.102 -3.421 -2.133 1.00 0.00 N ATOM 79 CA SER A 6 6.068 -2.745 -2.908 1.00 0.00 C ATOM 80 C SER A 6 6.358 -1.410 -2.232 1.00 0.00 C ATOM 81 O SER A 6 5.620 -1.006 -1.295 1.00 0.00 O ATOM 82 CB SER A 6 5.452 -2.508 -4.275 1.00 0.00 C ATOM 83 OG SER A 6 4.163 -1.912 -4.129 1.00 0.00 O ATOM 0 H SER A 6 4.223 -2.908 -2.070 1.00 0.00 H new ATOM 0 HA SER A 6 6.993 -3.313 -3.003 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.098 -1.859 -4.867 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.367 -3.452 -4.814 1.00 0.00 H new ATOM 0 HG SER A 6 3.771 -1.760 -5.014 1.00 0.00 H new ATOM 89 N ILE A 7 7.378 -0.727 -2.679 1.00 0.00 N ATOM 90 CA ILE A 7 7.709 0.568 -2.140 1.00 0.00 C ATOM 91 C ILE A 7 7.336 1.651 -3.147 1.00 0.00 C ATOM 92 O ILE A 7 7.385 1.410 -4.356 1.00 0.00 O ATOM 93 CB ILE A 7 9.208 0.693 -1.756 1.00 0.00 C ATOM 94 CG1 ILE A 7 10.119 0.386 -2.958 1.00 0.00 C ATOM 95 CG2 ILE A 7 9.531 -0.210 -0.567 1.00 0.00 C ATOM 96 CD1 ILE A 7 11.590 0.584 -2.678 1.00 0.00 C ATOM 0 H ILE A 7 8.000 -1.048 -3.421 1.00 0.00 H new ATOM 0 HA ILE A 7 7.136 0.694 -1.222 1.00 0.00 H new ATOM 0 HB ILE A 7 9.400 1.724 -1.460 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.955 -0.645 -3.272 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.829 1.024 -3.793 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.586 -0.111 -0.311 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.921 0.082 0.288 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.317 -1.246 -0.829 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.166 0.348 -3.573 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.770 1.621 -2.394 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.897 -0.074 -1.865 1.00 0.00 H new ATOM 108 N PRO A 8 6.903 2.829 -2.689 1.00 0.00 N ATOM 109 CA PRO A 8 6.729 3.128 -1.260 1.00 0.00 C ATOM 110 C PRO A 8 5.494 2.415 -0.687 1.00 0.00 C ATOM 111 O PRO A 8 4.553 2.082 -1.442 1.00 0.00 O ATOM 112 CB PRO A 8 6.528 4.648 -1.245 1.00 0.00 C ATOM 113 CG PRO A 8 5.947 4.963 -2.578 1.00 0.00 C ATOM 114 CD PRO A 8 6.551 3.981 -3.540 1.00 0.00 C ATOM 0 HA PRO A 8 7.570 2.794 -0.653 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.859 4.951 -0.439 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.472 5.171 -1.090 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.861 4.873 -2.560 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.177 5.987 -2.871 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.845 3.700 -4.322 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.429 4.395 -4.037 1.00 0.00 H new ATOM 122 N PRO A 9 5.494 2.108 0.622 1.00 0.00 N ATOM 123 CA PRO A 9 4.364 1.472 1.268 1.00 0.00 C ATOM 124 C PRO A 9 3.137 2.378 1.231 1.00 0.00 C ATOM 125 O PRO A 9 3.067 3.401 1.916 1.00 0.00 O ATOM 126 CB PRO A 9 4.830 1.225 2.711 1.00 0.00 C ATOM 127 CG PRO A 9 5.971 2.161 2.918 1.00 0.00 C ATOM 128 CD PRO A 9 6.602 2.362 1.571 1.00 0.00 C ATOM 0 HA PRO A 9 4.068 0.548 0.771 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.027 1.419 3.423 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.139 0.189 2.853 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.626 3.109 3.331 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.689 1.748 3.626 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.999 3.371 1.462 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.432 1.674 1.411 1.00 0.00 H new ATOM 136 N ARG A 10 2.219 2.031 0.387 1.00 0.00 N ATOM 137 CA ARG A 10 1.007 2.766 0.204 1.00 0.00 C ATOM 138 C ARG A 10 -0.130 1.954 0.749 1.00 0.00 C ATOM 139 O ARG A 10 -0.308 0.796 0.371 1.00 0.00 O ATOM 140 CB ARG A 10 0.825 3.061 -1.281 1.00 0.00 C ATOM 141 CG ARG A 10 1.805 4.101 -1.805 1.00 0.00 C ATOM 142 CD ARG A 10 2.051 3.951 -3.287 1.00 0.00 C ATOM 143 NE ARG A 10 2.833 2.735 -3.573 1.00 0.00 N ATOM 144 CZ ARG A 10 3.039 2.208 -4.785 1.00 0.00 C ATOM 145 NH1 ARG A 10 2.570 2.817 -5.868 1.00 0.00 N ATOM 146 NH2 ARG A 10 3.735 1.077 -4.908 1.00 0.00 N ATOM 0 H ARG A 10 2.293 1.207 -0.210 1.00 0.00 H new ATOM 0 HA ARG A 10 1.040 3.717 0.736 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.947 2.137 -1.847 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.193 3.409 -1.455 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.418 5.099 -1.601 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.750 4.010 -1.270 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.098 3.907 -3.815 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.583 4.826 -3.661 1.00 0.00 H new ATOM 0 HE ARG A 10 3.253 2.254 -2.778 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.050 3.690 -5.777 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.729 2.412 -6.790 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.109 0.616 -4.079 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.893 0.673 -5.831 1.00 0.00 H new ATOM 160 N CYS A 11 -0.859 2.523 1.655 1.00 0.00 N ATOM 161 CA CYS A 11 -1.944 1.830 2.285 1.00 0.00 C ATOM 162 C CYS A 11 -3.265 2.492 1.962 1.00 0.00 C ATOM 163 O CYS A 11 -3.322 3.688 1.654 1.00 0.00 O ATOM 164 CB CYS A 11 -1.723 1.716 3.798 1.00 0.00 C ATOM 165 SG CYS A 11 -0.191 0.809 4.262 1.00 0.00 S ATOM 0 H CYS A 11 -0.722 3.480 1.981 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.977 0.816 1.886 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.684 2.718 4.226 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.581 1.212 4.244 1.00 0.00 H new ATOM 170 N PHE A 12 -4.300 1.716 1.981 1.00 0.00 N ATOM 171 CA PHE A 12 -5.619 2.174 1.676 1.00 0.00 C ATOM 172 C PHE A 12 -6.485 2.078 2.926 1.00 0.00 C ATOM 173 O PHE A 12 -6.263 1.189 3.768 1.00 0.00 O ATOM 174 CB PHE A 12 -6.202 1.356 0.514 1.00 0.00 C ATOM 175 CG PHE A 12 -5.385 1.450 -0.751 1.00 0.00 C ATOM 176 CD1 PHE A 12 -5.547 2.516 -1.614 1.00 0.00 C ATOM 177 CD2 PHE A 12 -4.451 0.473 -1.071 1.00 0.00 C ATOM 178 CE1 PHE A 12 -4.800 2.611 -2.770 1.00 0.00 C ATOM 179 CE2 PHE A 12 -3.700 0.561 -2.226 1.00 0.00 C ATOM 180 CZ PHE A 12 -3.876 1.632 -3.077 1.00 0.00 C ATOM 0 H PHE A 12 -4.252 0.724 2.214 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.591 3.217 1.360 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.274 0.311 0.815 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.216 1.700 0.310 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.268 3.285 -1.381 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.310 -0.367 -0.407 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.938 3.451 -3.435 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.977 -0.206 -2.462 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.292 1.705 -3.982 1.00 0.00 H new ATOM 190 N PRO A 13 -7.491 2.971 3.058 1.00 0.00 N ATOM 191 CA PRO A 13 -8.345 3.089 4.266 1.00 0.00 C ATOM 192 C PRO A 13 -9.223 1.871 4.583 1.00 0.00 C ATOM 193 O PRO A 13 -10.009 1.905 5.540 1.00 0.00 O ATOM 194 CB PRO A 13 -9.229 4.302 3.959 1.00 0.00 C ATOM 195 CG PRO A 13 -9.235 4.404 2.478 1.00 0.00 C ATOM 196 CD PRO A 13 -7.875 3.974 2.039 1.00 0.00 C ATOM 0 HA PRO A 13 -7.716 3.178 5.152 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.237 4.165 4.350 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.830 5.208 4.416 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.006 3.767 2.045 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.446 5.424 2.156 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.893 3.544 1.038 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.177 4.811 2.014 1.00 0.00 H new ATOM 204 N ASP A 14 -9.113 0.822 3.801 1.00 0.00 N ATOM 205 CA ASP A 14 -9.884 -0.389 4.040 1.00 0.00 C ATOM 206 C ASP A 14 -8.990 -1.468 4.632 1.00 0.00 C ATOM 207 O ASP A 14 -9.427 -2.596 4.863 1.00 0.00 O ATOM 208 CB ASP A 14 -10.529 -0.907 2.744 1.00 0.00 C ATOM 209 CG ASP A 14 -9.538 -1.504 1.756 1.00 0.00 C ATOM 210 OD1 ASP A 14 -8.716 -0.761 1.201 1.00 0.00 O ATOM 211 OD2 ASP A 14 -9.624 -2.727 1.465 1.00 0.00 O ATOM 0 H ASP A 14 -8.496 0.777 2.990 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.679 -0.145 4.744 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.274 -1.662 2.997 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.059 -0.086 2.261 1.00 0.00 H new TER 216 ASP A 14