USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 hydrogens (3 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= -0.162 (180deg=-0.162) USER MOD Single : A 4 THR OG1 : rot 162:sc= 1.38 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0106 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.717 0.361 3.049 1.00 0.00 N ATOM 2 CA GLY A 1 -7.906 -0.120 4.140 1.00 0.00 C ATOM 3 C GLY A 1 -6.644 -0.798 3.671 1.00 0.00 C ATOM 4 O GLY A 1 -5.681 -0.918 4.431 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.571 0.818 3.427 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.645 0.716 4.789 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.488 -0.820 4.739 1.00 0.00 H new ATOM 8 N ARG A 2 -6.639 -1.240 2.421 1.00 0.00 N ATOM 9 CA ARG A 2 -5.482 -1.930 1.863 1.00 0.00 C ATOM 10 C ARG A 2 -4.265 -1.011 1.775 1.00 0.00 C ATOM 11 O ARG A 2 -4.291 0.008 1.095 1.00 0.00 O ATOM 12 CB ARG A 2 -5.814 -2.537 0.489 1.00 0.00 C ATOM 13 CG ARG A 2 -4.648 -3.235 -0.215 1.00 0.00 C ATOM 14 CD ARG A 2 -4.054 -4.347 0.630 1.00 0.00 C ATOM 15 NE ARG A 2 -2.959 -5.017 -0.055 1.00 0.00 N ATOM 16 CZ ARG A 2 -1.844 -5.470 0.513 1.00 0.00 C ATOM 17 NH1 ARG A 2 -1.633 -5.305 1.816 1.00 0.00 N ATOM 18 NH2 ARG A 2 -0.936 -6.093 -0.231 1.00 0.00 N ATOM 0 H ARG A 2 -7.421 -1.134 1.775 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.228 -2.744 2.542 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.625 -3.255 0.613 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.187 -1.744 -0.160 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.992 -3.646 -1.164 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.874 -2.503 -0.446 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.695 -3.935 1.573 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.830 -5.073 0.873 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.055 -5.152 -1.062 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.329 -4.828 2.389 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.775 -5.656 2.242 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.096 -6.221 -1.230 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.079 -6.443 0.197 1.00 0.00 H new ATOM 32 N ALA A 3 -3.235 -1.376 2.485 1.00 0.00 N ATOM 33 CA ALA A 3 -1.979 -0.671 2.508 1.00 0.00 C ATOM 34 C ALA A 3 -0.863 -1.646 2.262 1.00 0.00 C ATOM 35 O ALA A 3 -0.835 -2.716 2.873 1.00 0.00 O ATOM 36 CB ALA A 3 -1.808 0.020 3.866 1.00 0.00 C ATOM 0 H ALA A 3 -3.244 -2.201 3.085 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.960 0.090 1.727 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.858 0.554 3.885 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.624 0.726 4.021 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.820 -0.728 4.659 1.00 0.00 H new ATOM 41 N THR A 4 0.042 -1.298 1.387 1.00 0.00 N ATOM 42 CA THR A 4 1.126 -2.177 1.058 1.00 0.00 C ATOM 43 C THR A 4 2.236 -2.059 2.082 1.00 0.00 C ATOM 44 O THR A 4 2.501 -0.966 2.617 1.00 0.00 O ATOM 45 CB THR A 4 1.667 -1.901 -0.362 1.00 0.00 C ATOM 46 OG1 THR A 4 2.068 -0.528 -0.478 1.00 0.00 O ATOM 47 CG2 THR A 4 0.602 -2.212 -1.406 1.00 0.00 C ATOM 0 H THR A 4 0.048 -0.408 0.889 1.00 0.00 H new ATOM 0 HA THR A 4 0.742 -3.197 1.074 1.00 0.00 H new ATOM 0 HB THR A 4 2.530 -2.544 -0.534 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.663 -0.425 -1.250 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.999 -2.012 -2.401 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.316 -3.261 -1.333 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.272 -1.585 -1.232 1.00 0.00 H new ATOM 55 N LYS A 5 2.855 -3.175 2.396 1.00 0.00 N ATOM 56 CA LYS A 5 3.936 -3.183 3.358 1.00 0.00 C ATOM 57 C LYS A 5 5.236 -2.852 2.653 1.00 0.00 C ATOM 58 O LYS A 5 6.138 -2.255 3.230 1.00 0.00 O ATOM 59 CB LYS A 5 4.040 -4.546 4.055 1.00 0.00 C ATOM 60 CG LYS A 5 2.732 -5.036 4.667 1.00 0.00 C ATOM 61 CD LYS A 5 2.164 -4.060 5.678 1.00 0.00 C ATOM 62 CE LYS A 5 0.813 -4.526 6.174 1.00 0.00 C ATOM 63 NZ LYS A 5 0.240 -3.599 7.158 1.00 0.00 N ATOM 0 H LYS A 5 2.630 -4.088 2.000 1.00 0.00 H new ATOM 0 HA LYS A 5 3.734 -2.432 4.122 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.390 -5.285 3.334 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.794 -4.484 4.839 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.002 -5.199 3.874 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.899 -5.999 5.150 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.850 -3.960 6.519 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.069 -3.073 5.224 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.131 -4.626 5.329 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.912 -5.515 6.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.685 -3.955 7.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.878 -3.523 7.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.121 -2.662 6.724 1.00 0.00 H new ATOM 77 N SER A 6 5.313 -3.220 1.408 1.00 0.00 N ATOM 78 CA SER A 6 6.477 -2.958 0.620 1.00 0.00 C ATOM 79 C SER A 6 6.310 -1.683 -0.196 1.00 0.00 C ATOM 80 O SER A 6 5.182 -1.190 -0.376 1.00 0.00 O ATOM 81 CB SER A 6 6.766 -4.156 -0.278 1.00 0.00 C ATOM 82 OG SER A 6 5.582 -4.593 -0.953 1.00 0.00 O ATOM 0 H SER A 6 4.569 -3.710 0.912 1.00 0.00 H new ATOM 0 HA SER A 6 7.327 -2.805 1.284 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.528 -3.890 -1.010 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.170 -4.973 0.320 1.00 0.00 H new ATOM 0 HG SER A 6 5.795 -5.361 -1.523 1.00 0.00 H new ATOM 88 N ILE A 7 7.416 -1.155 -0.667 1.00 0.00 N ATOM 89 CA ILE A 7 7.424 0.031 -1.490 1.00 0.00 C ATOM 90 C ILE A 7 6.954 -0.304 -2.921 1.00 0.00 C ATOM 91 O ILE A 7 7.154 -1.436 -3.396 1.00 0.00 O ATOM 92 CB ILE A 7 8.833 0.689 -1.533 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.880 -0.294 -2.094 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.231 1.168 -0.136 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.266 0.289 -2.260 1.00 0.00 C ATOM 0 H ILE A 7 8.343 -1.540 -0.488 1.00 0.00 H new ATOM 0 HA ILE A 7 6.733 0.746 -1.043 1.00 0.00 H new ATOM 0 HB ILE A 7 8.794 1.551 -2.199 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.940 -1.157 -1.431 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.535 -0.658 -3.062 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.219 1.627 -0.176 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.505 1.900 0.218 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.253 0.319 0.547 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.936 -0.473 -2.659 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.225 1.134 -2.948 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.637 0.627 -1.292 1.00 0.00 H new ATOM 107 N PRO A 8 6.266 0.623 -3.605 1.00 0.00 N ATOM 108 CA PRO A 8 5.870 1.919 -3.038 1.00 0.00 C ATOM 109 C PRO A 8 4.727 1.749 -2.023 1.00 0.00 C ATOM 110 O PRO A 8 3.812 0.954 -2.257 1.00 0.00 O ATOM 111 CB PRO A 8 5.375 2.705 -4.264 1.00 0.00 C ATOM 112 CG PRO A 8 4.943 1.667 -5.239 1.00 0.00 C ATOM 113 CD PRO A 8 5.841 0.482 -5.013 1.00 0.00 C ATOM 0 HA PRO A 8 6.683 2.411 -2.504 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.550 3.367 -4.001 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.166 3.330 -4.678 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.898 1.399 -5.085 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.031 2.033 -6.262 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.313 -0.457 -5.179 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.694 0.492 -5.691 1.00 0.00 H new ATOM 121 N PRO A 9 4.777 2.438 -0.869 1.00 0.00 N ATOM 122 CA PRO A 9 3.717 2.349 0.129 1.00 0.00 C ATOM 123 C PRO A 9 2.443 2.994 -0.401 1.00 0.00 C ATOM 124 O PRO A 9 2.324 4.230 -0.463 1.00 0.00 O ATOM 125 CB PRO A 9 4.265 3.127 1.339 1.00 0.00 C ATOM 126 CG PRO A 9 5.718 3.309 1.052 1.00 0.00 C ATOM 127 CD PRO A 9 5.844 3.349 -0.437 1.00 0.00 C ATOM 0 HA PRO A 9 3.461 1.321 0.385 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.761 4.087 1.453 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.111 2.575 2.266 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.091 4.230 1.500 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.304 2.491 1.471 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.702 4.356 -0.830 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.825 3.012 -0.771 1.00 0.00 H new ATOM 135 N ARG A 10 1.543 2.172 -0.842 1.00 0.00 N ATOM 136 CA ARG A 10 0.329 2.609 -1.452 1.00 0.00 C ATOM 137 C ARG A 10 -0.835 2.183 -0.606 1.00 0.00 C ATOM 138 O ARG A 10 -0.889 1.035 -0.137 1.00 0.00 O ATOM 139 CB ARG A 10 0.236 2.023 -2.860 1.00 0.00 C ATOM 140 CG ARG A 10 -0.997 2.429 -3.646 1.00 0.00 C ATOM 141 CD ARG A 10 -0.931 1.875 -5.057 1.00 0.00 C ATOM 142 NE ARG A 10 0.229 2.406 -5.793 1.00 0.00 N ATOM 143 CZ ARG A 10 0.756 1.864 -6.901 1.00 0.00 C ATOM 144 NH1 ARG A 10 0.291 0.716 -7.372 1.00 0.00 N ATOM 145 NH2 ARG A 10 1.762 2.473 -7.518 1.00 0.00 N ATOM 0 H ARG A 10 1.635 1.158 -0.786 1.00 0.00 H new ATOM 0 HA ARG A 10 0.313 3.696 -1.530 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.121 2.324 -3.421 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.259 0.936 -2.787 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.893 2.061 -3.146 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.074 3.516 -3.678 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.872 0.787 -5.019 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.848 2.126 -5.591 1.00 0.00 H new ATOM 0 HE ARG A 10 0.666 3.253 -5.431 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.472 0.239 -6.892 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.696 0.309 -8.215 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.131 3.349 -7.149 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.166 2.064 -8.361 1.00 0.00 H new ATOM 159 N ALA A 11 -1.734 3.099 -0.364 1.00 0.00 N ATOM 160 CA ALA A 11 -2.871 2.812 0.442 1.00 0.00 C ATOM 161 C ALA A 11 -4.123 3.143 -0.293 1.00 0.00 C ATOM 162 O ALA A 11 -4.193 4.134 -1.021 1.00 0.00 O ATOM 163 CB ALA A 11 -2.837 3.536 1.798 1.00 0.00 C ATOM 0 H ALA A 11 -1.693 4.054 -0.720 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.848 1.743 0.655 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.729 3.280 2.370 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.950 3.229 2.352 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.808 4.613 1.635 1.00 0.00 H new ATOM 168 N PHE A 12 -5.085 2.311 -0.124 1.00 0.00 N ATOM 169 CA PHE A 12 -6.367 2.461 -0.741 1.00 0.00 C ATOM 170 C PHE A 12 -7.367 2.770 0.363 1.00 0.00 C ATOM 171 O PHE A 12 -7.238 2.209 1.458 1.00 0.00 O ATOM 172 CB PHE A 12 -6.741 1.161 -1.463 1.00 0.00 C ATOM 173 CG PHE A 12 -5.752 0.722 -2.516 1.00 0.00 C ATOM 174 CD1 PHE A 12 -5.885 1.135 -3.826 1.00 0.00 C ATOM 175 CD2 PHE A 12 -4.691 -0.108 -2.188 1.00 0.00 C ATOM 176 CE1 PHE A 12 -4.984 0.729 -4.791 1.00 0.00 C ATOM 177 CE2 PHE A 12 -3.789 -0.515 -3.146 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.936 -0.097 -4.449 1.00 0.00 C ATOM 0 H PHE A 12 -5.008 1.480 0.463 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.361 3.265 -1.477 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.842 0.366 -0.724 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.718 1.288 -1.930 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.704 1.784 -4.100 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.570 -0.440 -1.167 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.101 1.059 -5.813 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.967 -1.161 -2.875 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.231 -0.416 -5.202 1.00 0.00 H new ATOM 188 N PRO A 13 -8.373 3.645 0.114 1.00 0.00 N ATOM 189 CA PRO A 13 -9.347 4.106 1.148 1.00 0.00 C ATOM 190 C PRO A 13 -10.126 2.974 1.847 1.00 0.00 C ATOM 191 O PRO A 13 -10.720 3.176 2.905 1.00 0.00 O ATOM 192 CB PRO A 13 -10.306 5.009 0.363 1.00 0.00 C ATOM 193 CG PRO A 13 -9.529 5.441 -0.830 1.00 0.00 C ATOM 194 CD PRO A 13 -8.653 4.279 -1.194 1.00 0.00 C ATOM 0 HA PRO A 13 -8.825 4.601 1.967 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.209 4.471 0.074 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.622 5.864 0.960 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.192 5.703 -1.654 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.932 6.326 -0.608 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -9.157 3.593 -1.875 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.738 4.604 -1.688 1.00 0.00 H new ATOM 202 N ASP A 14 -10.126 1.803 1.253 1.00 0.00 N ATOM 203 CA ASP A 14 -10.782 0.628 1.828 1.00 0.00 C ATOM 204 C ASP A 14 -9.997 0.067 2.996 1.00 0.00 C ATOM 205 O ASP A 14 -10.558 -0.629 3.845 1.00 0.00 O ATOM 206 CB ASP A 14 -10.997 -0.459 0.777 1.00 0.00 C ATOM 207 CG ASP A 14 -9.743 -0.781 0.015 1.00 0.00 C ATOM 208 OD1 ASP A 14 -8.975 -1.682 0.421 1.00 0.00 O ATOM 209 OD2 ASP A 14 -9.499 -0.106 -0.994 1.00 0.00 O ATOM 0 H ASP A 14 -9.673 1.627 0.356 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.755 0.957 2.193 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.364 -1.362 1.264 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.769 -0.137 0.079 1.00 0.00 H new TER 214 ASP A 14 HETATM 215 N WMH A 101 -1.410 2.368 3.486 1.00 0.00 N HETATM 216 C WMH A 101 -2.354 1.432 3.907 1.00 0.00 C HETATM 217 C1 WMH A 101 -1.580 3.305 2.582 1.00 0.00 C HETATM 218 C2 WMH A 101 -0.397 3.961 2.432 1.00 0.00 C HETATM 219 N1 WMH A 101 0.486 3.411 3.262 1.00 0.00 N HETATM 220 N2 WMH A 101 -0.081 2.454 3.915 1.00 0.00 N