USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 108 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+ 170:sc= -0.627 (180deg=-0.747) USER MOD Single : A 4 THR OG1 : rot 160:sc= 0.536 USER MOD Single : A 5 LYS NZ :NH3+ 161:sc= -0.107 (180deg=-0.533) USER MOD Single : A 6 SER OG : rot 39:sc= 0.0883 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.477 -1.698 1.866 1.00 0.00 N ATOM 2 CA GLY A 1 -7.782 -2.659 2.694 1.00 0.00 C ATOM 3 C GLY A 1 -6.594 -3.248 1.977 1.00 0.00 C ATOM 4 O GLY A 1 -6.093 -4.310 2.341 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.378 -1.439 2.317 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.451 -2.177 3.614 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.467 -3.457 2.981 1.00 0.00 H new ATOM 8 N ARG A 2 -6.141 -2.556 0.960 1.00 0.00 N ATOM 9 CA ARG A 2 -5.023 -3.000 0.159 1.00 0.00 C ATOM 10 C ARG A 2 -3.805 -2.150 0.467 1.00 0.00 C ATOM 11 O ARG A 2 -3.900 -0.937 0.511 1.00 0.00 O ATOM 12 CB ARG A 2 -5.390 -2.974 -1.330 1.00 0.00 C ATOM 13 CG ARG A 2 -6.320 -4.112 -1.743 1.00 0.00 C ATOM 14 CD ARG A 2 -6.869 -3.933 -3.153 1.00 0.00 C ATOM 15 NE ARG A 2 -7.936 -2.916 -3.202 1.00 0.00 N ATOM 16 CZ ARG A 2 -8.136 -2.033 -4.201 1.00 0.00 C ATOM 17 NH1 ARG A 2 -7.370 -2.056 -5.268 1.00 0.00 N ATOM 18 NH2 ARG A 2 -9.131 -1.155 -4.133 1.00 0.00 N ATOM 0 H ARG A 2 -6.538 -1.665 0.662 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.778 -4.032 0.408 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.867 -2.022 -1.563 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.477 -3.027 -1.923 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.781 -5.057 -1.684 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.149 -4.173 -1.038 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.060 -3.643 -3.824 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.258 -4.885 -3.515 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.579 -2.877 -2.411 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.620 -2.744 -5.343 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.525 -1.386 -6.021 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.749 -1.146 -3.322 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.277 -0.490 -4.892 1.00 0.00 H new ATOM 32 N ALA A 3 -2.687 -2.789 0.690 1.00 0.00 N ATOM 33 CA ALA A 3 -1.454 -2.130 1.115 1.00 0.00 C ATOM 34 C ALA A 3 -0.254 -2.772 0.451 1.00 0.00 C ATOM 35 O ALA A 3 -0.224 -3.995 0.277 1.00 0.00 O ATOM 36 CB ALA A 3 -1.339 -2.211 2.650 1.00 0.00 C ATOM 0 H ALA A 3 -2.593 -3.799 0.583 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.480 -1.083 0.814 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.420 -1.721 2.972 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.195 -1.714 3.106 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.320 -3.256 2.959 1.00 0.00 H new ATOM 41 N THR A 4 0.709 -1.968 0.051 1.00 0.00 N ATOM 42 CA THR A 4 1.890 -2.460 -0.586 1.00 0.00 C ATOM 43 C THR A 4 3.023 -2.562 0.434 1.00 0.00 C ATOM 44 O THR A 4 3.001 -1.877 1.464 1.00 0.00 O ATOM 45 CB THR A 4 2.293 -1.530 -1.754 1.00 0.00 C ATOM 46 OG1 THR A 4 2.468 -0.180 -1.277 1.00 0.00 O ATOM 47 CG2 THR A 4 1.222 -1.535 -2.837 1.00 0.00 C ATOM 0 H THR A 4 0.685 -0.955 0.163 1.00 0.00 H new ATOM 0 HA THR A 4 1.691 -3.453 -0.990 1.00 0.00 H new ATOM 0 HB THR A 4 3.230 -1.899 -2.171 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.016 0.324 -1.914 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.524 -0.875 -3.650 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.096 -2.548 -3.220 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.279 -1.186 -2.417 1.00 0.00 H new ATOM 55 N LYS A 5 3.975 -3.437 0.184 1.00 0.00 N ATOM 56 CA LYS A 5 5.121 -3.600 1.073 1.00 0.00 C ATOM 57 C LYS A 5 6.310 -2.844 0.518 1.00 0.00 C ATOM 58 O LYS A 5 7.344 -2.695 1.177 1.00 0.00 O ATOM 59 CB LYS A 5 5.485 -5.071 1.210 1.00 0.00 C ATOM 60 CG LYS A 5 4.380 -5.939 1.752 1.00 0.00 C ATOM 61 CD LYS A 5 4.812 -7.388 1.808 1.00 0.00 C ATOM 62 CE LYS A 5 3.689 -8.274 2.299 1.00 0.00 C ATOM 63 NZ LYS A 5 2.492 -8.171 1.436 1.00 0.00 N ATOM 0 H LYS A 5 3.983 -4.052 -0.630 1.00 0.00 H new ATOM 0 HA LYS A 5 4.856 -3.206 2.054 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.783 -5.451 0.233 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.353 -5.158 1.864 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.101 -5.599 2.749 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.495 -5.843 1.123 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.130 -7.714 0.818 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.673 -7.488 2.468 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.029 -9.309 2.328 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.426 -7.996 3.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.879 -8.996 1.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.970 -7.303 1.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.785 -8.142 0.438 1.00 0.00 H new ATOM 77 N SER A 6 6.166 -2.389 -0.691 1.00 0.00 N ATOM 78 CA SER A 6 7.196 -1.665 -1.358 1.00 0.00 C ATOM 79 C SER A 6 7.175 -0.215 -0.889 1.00 0.00 C ATOM 80 O SER A 6 6.124 0.421 -0.895 1.00 0.00 O ATOM 81 CB SER A 6 6.973 -1.805 -2.858 1.00 0.00 C ATOM 82 OG SER A 6 5.582 -1.683 -3.157 1.00 0.00 O ATOM 0 H SER A 6 5.318 -2.514 -1.245 1.00 0.00 H new ATOM 0 HA SER A 6 8.185 -2.058 -1.124 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.537 -1.039 -3.391 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.344 -2.771 -3.201 1.00 0.00 H new ATOM 0 HG SER A 6 5.184 -0.993 -2.586 1.00 0.00 H new ATOM 88 N ILE A 7 8.311 0.286 -0.474 1.00 0.00 N ATOM 89 CA ILE A 7 8.411 1.616 0.098 1.00 0.00 C ATOM 90 C ILE A 7 8.464 2.660 -1.034 1.00 0.00 C ATOM 91 O ILE A 7 9.217 2.479 -1.998 1.00 0.00 O ATOM 92 CB ILE A 7 9.689 1.736 0.995 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.752 0.590 2.038 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.750 3.088 1.701 1.00 0.00 C ATOM 95 CD1 ILE A 7 8.577 0.526 3.001 1.00 0.00 C ATOM 0 H ILE A 7 9.199 -0.214 -0.521 1.00 0.00 H new ATOM 0 HA ILE A 7 7.535 1.798 0.721 1.00 0.00 H new ATOM 0 HB ILE A 7 10.552 1.654 0.335 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.818 -0.360 1.507 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.670 0.697 2.616 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.649 3.138 2.315 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.773 3.886 0.958 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.871 3.208 2.334 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.715 -0.308 3.689 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.518 1.456 3.566 1.00 0.00 H new ATOM 0 HD13 ILE A 7 7.654 0.384 2.439 1.00 0.00 H new ATOM 107 N PRO A 8 7.668 3.755 -0.960 1.00 0.00 N ATOM 108 CA PRO A 8 6.755 4.037 0.153 1.00 0.00 C ATOM 109 C PRO A 8 5.454 3.248 0.029 1.00 0.00 C ATOM 110 O PRO A 8 4.855 3.202 -1.055 1.00 0.00 O ATOM 111 CB PRO A 8 6.465 5.547 0.022 1.00 0.00 C ATOM 112 CG PRO A 8 7.167 6.010 -1.219 1.00 0.00 C ATOM 113 CD PRO A 8 7.581 4.789 -1.985 1.00 0.00 C ATOM 0 HA PRO A 8 7.189 3.757 1.113 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.393 5.731 -0.047 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.826 6.088 0.897 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.508 6.635 -1.821 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.037 6.616 -0.964 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.852 4.531 -2.754 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.537 4.936 -2.488 1.00 0.00 H new ATOM 121 N PRO A 9 4.996 2.621 1.119 1.00 0.00 N ATOM 122 CA PRO A 9 3.792 1.809 1.093 1.00 0.00 C ATOM 123 C PRO A 9 2.549 2.665 0.882 1.00 0.00 C ATOM 124 O PRO A 9 2.327 3.661 1.585 1.00 0.00 O ATOM 125 CB PRO A 9 3.768 1.136 2.470 1.00 0.00 C ATOM 126 CG PRO A 9 4.576 2.023 3.350 1.00 0.00 C ATOM 127 CD PRO A 9 5.593 2.686 2.468 1.00 0.00 C ATOM 0 HA PRO A 9 3.795 1.091 0.273 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.748 1.035 2.842 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.192 0.133 2.426 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.944 2.765 3.839 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.062 1.449 4.139 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.775 3.716 2.774 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.551 2.168 2.505 1.00 0.00 H new ATOM 135 N ILE A 10 1.773 2.308 -0.087 1.00 0.00 N ATOM 136 CA ILE A 10 0.572 3.016 -0.379 1.00 0.00 C ATOM 137 C ILE A 10 -0.588 2.157 0.065 1.00 0.00 C ATOM 138 O ILE A 10 -0.619 0.944 -0.213 1.00 0.00 O ATOM 139 CB ILE A 10 0.462 3.406 -1.902 1.00 0.00 C ATOM 140 CG1 ILE A 10 -0.826 4.187 -2.201 1.00 0.00 C ATOM 141 CG2 ILE A 10 0.587 2.198 -2.823 1.00 0.00 C ATOM 142 CD1 ILE A 10 -0.912 5.517 -1.488 1.00 0.00 C ATOM 0 H ILE A 10 1.955 1.514 -0.701 1.00 0.00 H new ATOM 0 HA ILE A 10 0.566 3.963 0.162 1.00 0.00 H new ATOM 0 HB ILE A 10 1.309 4.061 -2.108 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.896 4.356 -3.276 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.684 3.577 -1.918 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.504 2.521 -3.861 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.555 1.721 -2.668 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.208 1.487 -2.600 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.849 6.010 -1.749 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.875 5.355 -0.411 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.075 6.146 -1.790 1.00 0.00 H new ATOM 154 N ALA A 11 -1.484 2.726 0.819 1.00 0.00 N ATOM 155 CA ALA A 11 -2.586 1.968 1.288 1.00 0.00 C ATOM 156 C ALA A 11 -3.857 2.509 0.750 1.00 0.00 C ATOM 157 O ALA A 11 -4.077 3.720 0.714 1.00 0.00 O ATOM 158 CB ALA A 11 -2.626 1.836 2.818 1.00 0.00 C ATOM 0 H ALA A 11 -1.466 3.702 1.115 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.454 0.954 0.911 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.494 1.244 3.110 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.718 1.343 3.165 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.695 2.827 3.267 1.00 0.00 H new ATOM 163 N PHE A 12 -4.669 1.628 0.323 1.00 0.00 N ATOM 164 CA PHE A 12 -5.929 1.943 -0.265 1.00 0.00 C ATOM 165 C PHE A 12 -6.997 1.627 0.761 1.00 0.00 C ATOM 166 O PHE A 12 -6.969 0.522 1.328 1.00 0.00 O ATOM 167 CB PHE A 12 -6.136 1.101 -1.536 1.00 0.00 C ATOM 168 CG PHE A 12 -5.013 1.229 -2.539 1.00 0.00 C ATOM 169 CD1 PHE A 12 -4.915 2.344 -3.352 1.00 0.00 C ATOM 170 CD2 PHE A 12 -4.055 0.231 -2.661 1.00 0.00 C ATOM 171 CE1 PHE A 12 -3.887 2.462 -4.267 1.00 0.00 C ATOM 172 CE2 PHE A 12 -3.027 0.346 -3.574 1.00 0.00 C ATOM 173 CZ PHE A 12 -2.943 1.463 -4.376 1.00 0.00 C ATOM 0 H PHE A 12 -4.479 0.627 0.369 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.976 2.994 -0.549 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.242 0.053 -1.254 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.071 1.399 -2.011 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.650 3.131 -3.270 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.115 -0.646 -2.033 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.823 3.337 -4.897 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.289 -0.438 -3.660 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.138 1.556 -5.090 1.00 0.00 H new ATOM 183 N PRO A 13 -7.943 2.577 1.028 1.00 0.00 N ATOM 184 CA PRO A 13 -9.022 2.430 2.058 1.00 0.00 C ATOM 185 C PRO A 13 -9.836 1.126 1.939 1.00 0.00 C ATOM 186 O PRO A 13 -10.582 0.748 2.848 1.00 0.00 O ATOM 187 CB PRO A 13 -9.926 3.631 1.788 1.00 0.00 C ATOM 188 CG PRO A 13 -9.021 4.651 1.201 1.00 0.00 C ATOM 189 CD PRO A 13 -8.032 3.898 0.357 1.00 0.00 C ATOM 0 HA PRO A 13 -8.596 2.389 3.060 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.733 3.374 1.102 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.390 3.993 2.705 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.580 5.367 0.599 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.514 5.218 1.982 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.373 3.803 -0.674 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.065 4.400 0.327 1.00 0.00 H new ATOM 197 N ASP A 14 -9.713 0.475 0.810 1.00 0.00 N ATOM 198 CA ASP A 14 -10.318 -0.821 0.563 1.00 0.00 C ATOM 199 C ASP A 14 -9.723 -1.889 1.493 1.00 0.00 C ATOM 200 O ASP A 14 -10.403 -2.838 1.895 1.00 0.00 O ATOM 201 CB ASP A 14 -10.065 -1.209 -0.883 1.00 0.00 C ATOM 202 CG ASP A 14 -10.625 -2.544 -1.252 1.00 0.00 C ATOM 203 OD1 ASP A 14 -9.854 -3.507 -1.333 1.00 0.00 O ATOM 204 OD2 ASP A 14 -11.837 -2.639 -1.504 1.00 0.00 O ATOM 0 H ASP A 14 -9.180 0.833 0.018 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.389 -0.757 0.758 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.498 -0.450 -1.535 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.991 -1.212 -1.067 1.00 0.00 H new TER 209 ASP A 14 HETATM 210 N WMH A 101 -1.114 0.009 3.610 1.00 0.00 N HETATM 211 C WMH A 101 -1.990 -1.046 3.379 1.00 0.00 C HETATM 212 C1 WMH A 101 -1.359 1.284 3.402 1.00 0.00 C HETATM 213 C2 WMH A 101 -0.239 1.982 3.725 1.00 0.00 C HETATM 214 N1 WMH A 101 0.685 1.112 4.135 1.00 0.00 N HETATM 215 N2 WMH A 101 0.199 -0.087 4.082 1.00 0.00 N