USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 hydrogens (10 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 11 DAB HD2 : A 11 DAB ND : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 DAB H : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 37:sc= 0.284 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.170 8.972 -0.345 1.00 0.00 C HETATM 2 O ACE A 1 8.873 9.437 0.757 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.552 8.375 -0.586 1.00 0.00 C HETATM 0 H1 ACE A 1 10.451 7.328 -0.873 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.051 8.924 -1.385 1.00 0.00 H new HETATM 0 H3 ACE A 1 11.143 8.445 0.327 1.00 0.00 H new ATOM 7 N ILE A 2 8.333 8.936 -1.393 1.00 0.00 N ATOM 8 CA ILE A 2 6.942 9.472 -1.347 1.00 0.00 C ATOM 9 C ILE A 2 6.030 8.398 -0.668 1.00 0.00 C ATOM 10 O ILE A 2 5.711 7.383 -1.296 1.00 0.00 O ATOM 11 CB ILE A 2 6.411 9.923 -2.761 1.00 0.00 C ATOM 12 CG1 ILE A 2 7.358 10.860 -3.576 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.995 10.552 -2.693 1.00 0.00 C ATOM 14 CD1 ILE A 2 7.747 12.201 -2.926 1.00 0.00 C ATOM 0 H ILE A 2 8.589 8.539 -2.297 1.00 0.00 H new ATOM 0 HA ILE A 2 6.927 10.386 -0.753 1.00 0.00 H new ATOM 0 HB ILE A 2 6.371 8.982 -3.309 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.274 10.310 -3.792 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.881 11.073 -4.533 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.678 10.845 -3.694 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.292 9.823 -2.289 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.018 11.431 -2.048 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.406 12.753 -3.596 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.848 12.788 -2.737 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.263 12.013 -1.984 1.00 0.00 H new ATOM 26 N TRP A 3 5.607 8.626 0.593 1.00 0.00 N ATOM 27 CA TRP A 3 4.738 7.669 1.338 1.00 0.00 C ATOM 28 C TRP A 3 3.234 7.979 1.084 1.00 0.00 C ATOM 29 O TRP A 3 2.580 8.719 1.826 1.00 0.00 O ATOM 30 CB TRP A 3 5.109 7.636 2.849 1.00 0.00 C ATOM 31 CG TRP A 3 6.207 6.622 3.196 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.589 6.809 3.015 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.073 5.344 3.715 1.00 0.00 C ATOM 34 NE1 TRP A 3 8.331 5.690 3.432 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.371 4.790 3.853 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.930 4.595 4.095 1.00 0.00 C ATOM 37 CZ2 TRP A 3 7.535 3.488 4.382 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.118 3.317 4.620 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.400 2.771 4.764 1.00 0.00 C ATOM 0 H TRP A 3 5.849 9.463 1.123 1.00 0.00 H new ATOM 0 HA TRP A 3 4.917 6.663 0.959 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.436 8.630 3.155 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.215 7.402 3.428 1.00 0.00 H new ATOM 0 HD1 TRP A 3 8.028 7.706 2.604 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.344 5.570 3.425 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.937 5.005 3.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.520 3.057 4.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.258 2.737 4.922 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.512 1.779 5.177 1.00 0.00 H new ATOM 50 N GLY A 4 2.724 7.376 0.003 1.00 0.00 N ATOM 51 CA GLY A 4 1.309 7.510 -0.417 1.00 0.00 C ATOM 52 C GLY A 4 0.821 6.157 -0.963 1.00 0.00 C ATOM 53 O GLY A 4 0.903 5.916 -2.169 1.00 0.00 O ATOM 0 H GLY A 4 3.276 6.778 -0.612 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.693 7.820 0.427 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.214 8.281 -1.181 1.00 0.00 H new ATOM 57 N ASP A 5 0.325 5.287 -0.062 1.00 0.00 N ATOM 58 CA ASP A 5 -0.162 3.927 -0.426 1.00 0.00 C ATOM 59 C ASP A 5 -1.452 3.545 0.361 1.00 0.00 C ATOM 60 O ASP A 5 -1.701 4.007 1.481 1.00 0.00 O ATOM 61 CB ASP A 5 0.954 2.872 -0.152 1.00 0.00 C ATOM 62 CG ASP A 5 2.091 2.837 -1.191 1.00 0.00 C ATOM 63 OD1 ASP A 5 1.876 2.335 -2.297 1.00 0.00 O ATOM 0 H ASP A 5 0.248 5.497 0.933 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.408 3.937 -1.488 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.386 3.069 0.829 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.495 1.884 -0.105 1.00 0.00 H new ATOM 68 N SER A 6 -2.256 2.659 -0.257 1.00 0.00 N ATOM 69 CA SER A 6 -3.513 2.129 0.316 1.00 0.00 C ATOM 70 C SER A 6 -3.446 0.584 0.155 1.00 0.00 C ATOM 71 O SER A 6 -3.713 0.046 -0.927 1.00 0.00 O ATOM 72 CB SER A 6 -4.753 2.755 -0.362 1.00 0.00 C ATOM 73 OG SER A 6 -4.846 4.147 -0.071 1.00 0.00 O ATOM 0 H SER A 6 -2.049 2.284 -1.183 1.00 0.00 H new ATOM 0 HA SER A 6 -3.615 2.390 1.369 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.695 2.608 -1.441 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.655 2.247 -0.019 1.00 0.00 H new ATOM 0 HG SER A 6 -5.637 4.521 -0.512 1.00 0.00 H new ATOM 79 N GLY A 7 -3.070 -0.115 1.241 1.00 0.00 N ATOM 80 CA GLY A 7 -2.927 -1.593 1.245 1.00 0.00 C ATOM 81 C GLY A 7 -1.466 -1.976 1.539 1.00 0.00 C ATOM 82 O GLY A 7 -1.122 -2.255 2.690 1.00 0.00 O ATOM 0 H GLY A 7 -2.856 0.320 2.139 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.585 -2.029 1.997 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.232 -1.999 0.281 1.00 0.00 H new ATOM 86 N LYS A 8 -0.612 -1.976 0.494 1.00 0.00 N ATOM 87 CA LYS A 8 0.832 -2.292 0.615 1.00 0.00 C ATOM 88 C LYS A 8 1.575 -0.998 1.072 1.00 0.00 C ATOM 89 O LYS A 8 1.951 -0.160 0.247 1.00 0.00 O ATOM 90 CB LYS A 8 1.321 -2.870 -0.742 1.00 0.00 C ATOM 91 CG LYS A 8 2.794 -3.334 -0.754 1.00 0.00 C ATOM 92 CD LYS A 8 3.228 -3.933 -2.105 1.00 0.00 C ATOM 93 CE LYS A 8 4.712 -4.343 -2.115 1.00 0.00 C ATOM 94 NZ LYS A 8 5.098 -4.909 -3.424 1.00 0.00 N ATOM 0 H LYS A 8 -0.902 -1.757 -0.459 1.00 0.00 H new ATOM 0 HA LYS A 8 1.040 -3.053 1.367 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.686 -3.714 -1.011 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.187 -2.112 -1.513 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.437 -2.487 -0.515 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.941 -4.077 0.030 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.612 -4.804 -2.328 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.050 -3.205 -2.896 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.334 -3.476 -1.893 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.895 -5.076 -1.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.103 -5.177 -3.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.519 -5.750 -3.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.944 -4.199 -4.168 1.00 0.00 H new ATOM 108 N LEU A 9 1.795 -0.864 2.393 1.00 0.00 N ATOM 109 CA LEU A 9 2.442 0.334 2.997 1.00 0.00 C ATOM 110 C LEU A 9 3.996 0.222 3.045 1.00 0.00 C ATOM 111 O LEU A 9 4.594 -0.041 4.092 1.00 0.00 O ATOM 112 CB LEU A 9 1.810 0.605 4.399 1.00 0.00 C ATOM 113 CG LEU A 9 0.278 0.865 4.490 1.00 0.00 C ATOM 114 CD1 LEU A 9 -0.159 1.001 5.961 1.00 0.00 C ATOM 115 CD2 LEU A 9 -0.181 2.100 3.693 1.00 0.00 C ATOM 0 H LEU A 9 1.534 -1.575 3.076 1.00 0.00 H new ATOM 0 HA LEU A 9 2.249 1.194 2.356 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.039 -0.250 5.036 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.318 1.468 4.829 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.204 -0.001 4.036 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.233 1.182 6.006 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.077 0.082 6.497 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.370 1.835 6.422 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.259 2.222 3.800 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.325 2.987 4.074 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.066 1.966 2.640 1.00 0.00 H new ATOM 127 N ILE A 10 4.632 0.436 1.878 1.00 0.00 N ATOM 128 CA ILE A 10 6.112 0.402 1.718 1.00 0.00 C ATOM 129 C ILE A 10 6.477 1.131 0.383 1.00 0.00 C ATOM 130 O ILE A 10 6.778 0.483 -0.625 1.00 0.00 O ATOM 131 CB ILE A 10 6.760 -1.023 1.942 1.00 0.00 C ATOM 132 CG1 ILE A 10 8.314 -1.013 1.994 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.283 -2.138 0.978 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.907 -0.216 3.164 1.00 0.00 C ATOM 0 H ILE A 10 4.137 0.639 1.010 1.00 0.00 H new ATOM 0 HA ILE A 10 6.583 0.956 2.530 1.00 0.00 H new ATOM 0 HB ILE A 10 6.379 -1.277 2.931 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.669 -2.042 2.055 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.693 -0.599 1.060 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.791 -3.071 1.221 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.206 -2.273 1.082 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.516 -1.855 -0.049 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.995 -0.263 3.122 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.586 0.823 3.096 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.562 -0.641 4.106 1.00 0.00 H new HETATM 146 N DAB A 11 6.452 2.483 0.376 1.00 0.00 N HETATM 147 CA DAB A 11 6.795 3.292 -0.829 1.00 0.00 C HETATM 148 C DAB A 11 8.133 4.074 -0.581 1.00 0.00 C HETATM 149 O DAB A 11 8.116 5.298 -0.408 1.00 0.00 O HETATM 150 CB DAB A 11 5.615 4.222 -1.232 1.00 0.00 C HETATM 151 CG DAB A 11 4.357 3.547 -1.827 1.00 0.00 C HETATM 152 ND DAB A 11 3.272 3.371 -0.841 1.00 0.00 N HETATM 0 HG3 DAB A 11 3.989 4.147 -2.659 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.632 2.574 -2.233 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.401 3.684 0.121 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.311 4.785 -0.349 1.00 0.00 H new HETATM 0 HB2 DAB A 11 5.987 4.945 -1.959 1.00 0.00 H new HETATM 0 HA DAB A 11 6.958 2.627 -1.677 1.00 0.00 H new ATOM 160 N THR A 12 9.301 3.379 -0.551 1.00 0.00 N ATOM 161 CA THR A 12 10.629 4.016 -0.345 1.00 0.00 C ATOM 162 C THR A 12 11.737 3.035 -0.833 1.00 0.00 C ATOM 163 O THR A 12 11.776 1.866 -0.430 1.00 0.00 O ATOM 164 CB THR A 12 10.882 4.567 1.096 1.00 0.00 C ATOM 165 OG1 THR A 12 12.097 5.307 1.117 1.00 0.00 O ATOM 166 CG2 THR A 12 10.933 3.546 2.249 1.00 0.00 C ATOM 0 H THR A 12 9.348 2.367 -0.668 1.00 0.00 H new ATOM 0 HA THR A 12 10.655 4.923 -0.949 1.00 0.00 H new ATOM 0 HB THR A 12 9.996 5.172 1.290 1.00 0.00 H new ATOM 0 HG1 THR A 12 12.254 5.653 2.020 1.00 0.00 H new ATOM 0 HG21 THR A 12 11.115 4.067 3.189 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.983 3.015 2.307 1.00 0.00 H new ATOM 0 HG23 THR A 12 11.737 2.833 2.068 1.00 0.00 H new ATOM 174 N THR A 13 12.655 3.534 -1.682 1.00 0.00 N ATOM 175 CA THR A 13 13.778 2.724 -2.236 1.00 0.00 C ATOM 176 C THR A 13 14.996 2.793 -1.264 1.00 0.00 C ATOM 177 O THR A 13 15.713 3.799 -1.218 1.00 0.00 O ATOM 178 CB THR A 13 14.161 3.166 -3.682 1.00 0.00 C ATOM 179 OG1 THR A 13 14.496 4.552 -3.732 1.00 0.00 O ATOM 180 CG2 THR A 13 13.079 2.894 -4.742 1.00 0.00 C ATOM 0 H THR A 13 12.648 4.501 -2.007 1.00 0.00 H new ATOM 0 HA THR A 13 13.452 1.687 -2.316 1.00 0.00 H new ATOM 0 HB THR A 13 15.024 2.548 -3.928 1.00 0.00 H new ATOM 0 HG1 THR A 13 14.980 4.801 -2.917 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.431 3.233 -5.716 1.00 0.00 H new ATOM 0 HG22 THR A 13 12.871 1.825 -4.783 1.00 0.00 H new ATOM 0 HG23 THR A 13 12.168 3.431 -4.478 1.00 0.00 H new ATOM 188 N ALA A 14 15.218 1.709 -0.494 1.00 0.00 N ATOM 189 CA ALA A 14 16.331 1.625 0.481 1.00 0.00 C ATOM 190 C ALA A 14 17.603 1.058 -0.190 1.00 0.00 C ATOM 191 O ALA A 14 17.884 -0.140 -0.246 1.00 0.00 O ATOM 192 CB ALA A 14 15.860 0.787 1.685 1.00 0.00 C ATOM 193 OXT ALA A 14 18.378 2.050 -0.739 1.00 0.00 O ATOM 0 H ALA A 14 14.637 0.871 -0.527 1.00 0.00 H new ATOM 0 HA ALA A 14 16.603 2.617 0.842 1.00 0.00 H new ATOM 0 HB1 ALA A 14 16.666 0.713 2.415 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.996 1.266 2.146 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.584 -0.212 1.347 1.00 0.00 H new TER 200 ALA A 14