USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, 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 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 8.113 8.451 2.399 1.00 0.00 C HETATM 2 O ACE A 1 8.446 7.940 1.326 1.00 0.00 O HETATM 3 CH3 ACE A 1 9.122 9.232 3.234 1.00 0.00 C HETATM 0 H1 ACE A 1 8.774 10.257 3.359 1.00 0.00 H new HETATM 0 H2 ACE A 1 9.226 8.762 4.212 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.088 9.236 2.728 1.00 0.00 H new ATOM 7 N ILE A 2 6.871 8.400 2.901 1.00 0.00 N ATOM 8 CA ILE A 2 5.750 7.675 2.235 1.00 0.00 C ATOM 9 C ILE A 2 5.157 8.565 1.094 1.00 0.00 C ATOM 10 O ILE A 2 4.498 9.574 1.363 1.00 0.00 O ATOM 11 CB ILE A 2 4.664 7.170 3.263 1.00 0.00 C ATOM 12 CG1 ILE A 2 5.218 6.331 4.458 1.00 0.00 C ATOM 13 CG2 ILE A 2 3.497 6.394 2.597 1.00 0.00 C ATOM 14 CD1 ILE A 2 6.002 5.048 4.113 1.00 0.00 C ATOM 0 H ILE A 2 6.604 8.853 3.775 1.00 0.00 H new ATOM 0 HA ILE A 2 6.141 6.765 1.779 1.00 0.00 H new ATOM 0 HB ILE A 2 4.285 8.106 3.674 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.867 6.975 5.051 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.378 6.053 5.094 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.788 6.077 3.362 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.992 7.041 1.880 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.890 5.518 2.081 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.329 4.563 5.033 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.360 4.368 3.553 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.872 5.305 3.509 1.00 0.00 H new ATOM 26 N TRP A 3 5.384 8.160 -0.170 1.00 0.00 N ATOM 27 CA TRP A 3 4.889 8.897 -1.375 1.00 0.00 C ATOM 28 C TRP A 3 3.440 8.598 -1.889 1.00 0.00 C ATOM 29 O TRP A 3 2.974 9.325 -2.773 1.00 0.00 O ATOM 30 CB TRP A 3 5.962 8.846 -2.510 1.00 0.00 C ATOM 31 CG TRP A 3 6.549 7.483 -2.930 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.830 7.017 -2.559 1.00 0.00 C ATOM 33 CD2 TRP A 3 5.985 6.457 -3.673 1.00 0.00 C ATOM 34 NE1 TRP A 3 8.083 5.725 -3.048 1.00 0.00 N ATOM 35 CE2 TRP A 3 6.920 5.389 -3.721 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.714 6.322 -4.288 1.00 0.00 C ATOM 37 CZ2 TRP A 3 6.577 4.172 -4.356 1.00 0.00 C ATOM 38 CZ3 TRP A 3 4.399 5.112 -4.909 1.00 0.00 C ATOM 39 CH2 TRP A 3 5.315 4.053 -4.941 1.00 0.00 C ATOM 0 H TRP A 3 5.912 7.317 -0.397 1.00 0.00 H new ATOM 0 HA TRP A 3 4.757 9.919 -1.019 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.523 9.301 -3.397 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.793 9.481 -2.204 1.00 0.00 H new ATOM 0 HD1 TRP A 3 8.532 7.587 -1.969 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.927 5.164 -2.934 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.006 7.137 -4.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.278 3.351 -4.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 3.431 4.990 -5.373 1.00 0.00 H new ATOM 0 HH2 TRP A 3 5.040 3.128 -5.427 1.00 0.00 H new ATOM 50 N GLY A 4 2.733 7.581 -1.367 1.00 0.00 N ATOM 51 CA GLY A 4 1.354 7.246 -1.807 1.00 0.00 C ATOM 52 C GLY A 4 1.104 5.731 -1.763 1.00 0.00 C ATOM 53 O GLY A 4 1.514 5.021 -2.685 1.00 0.00 O ATOM 0 H GLY A 4 3.091 6.969 -0.634 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.633 7.754 -1.167 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.195 7.613 -2.821 1.00 0.00 H new ATOM 57 N ASP A 5 0.433 5.248 -0.698 1.00 0.00 N ATOM 58 CA ASP A 5 0.132 3.795 -0.518 1.00 0.00 C ATOM 59 C ASP A 5 -1.290 3.597 0.082 1.00 0.00 C ATOM 60 O ASP A 5 -1.717 4.323 0.986 1.00 0.00 O ATOM 61 CB ASP A 5 1.189 3.104 0.396 1.00 0.00 C ATOM 62 CG ASP A 5 2.560 2.884 -0.273 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.772 1.868 -0.937 1.00 0.00 O ATOM 0 H ASP A 5 0.084 5.837 0.058 1.00 0.00 H new ATOM 0 HA ASP A 5 0.172 3.330 -1.503 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.328 3.709 1.292 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.797 2.140 0.720 1.00 0.00 H new ATOM 68 N SER A 6 -2.002 2.576 -0.432 1.00 0.00 N ATOM 69 CA SER A 6 -3.363 2.206 0.014 1.00 0.00 C ATOM 70 C SER A 6 -3.396 0.656 0.121 1.00 0.00 C ATOM 71 O SER A 6 -3.472 -0.049 -0.892 1.00 0.00 O ATOM 72 CB SER A 6 -4.448 2.761 -0.940 1.00 0.00 C ATOM 73 OG SER A 6 -4.463 4.186 -0.934 1.00 0.00 O ATOM 0 H SER A 6 -1.646 1.977 -1.177 1.00 0.00 H new ATOM 0 HA SER A 6 -3.589 2.650 0.984 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.264 2.401 -1.952 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.426 2.384 -0.641 1.00 0.00 H new ATOM 0 HG SER A 6 -5.157 4.508 -1.547 1.00 0.00 H new ATOM 79 N GLY A 7 -3.322 0.138 1.361 1.00 0.00 N ATOM 80 CA GLY A 7 -3.312 -1.321 1.628 1.00 0.00 C ATOM 81 C GLY A 7 -1.893 -1.785 2.000 1.00 0.00 C ATOM 82 O GLY A 7 -1.569 -1.901 3.185 1.00 0.00 O ATOM 0 H GLY A 7 -3.268 0.710 2.204 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.003 -1.554 2.438 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.660 -1.861 0.748 1.00 0.00 H new ATOM 86 N LYS A 8 -1.056 -2.040 0.977 1.00 0.00 N ATOM 87 CA LYS A 8 0.349 -2.471 1.159 1.00 0.00 C ATOM 88 C LYS A 8 1.243 -1.209 1.344 1.00 0.00 C ATOM 89 O LYS A 8 1.376 -0.394 0.425 1.00 0.00 O ATOM 90 CB LYS A 8 0.772 -3.354 -0.049 1.00 0.00 C ATOM 91 CG LYS A 8 2.168 -4.021 0.044 1.00 0.00 C ATOM 92 CD LYS A 8 2.385 -5.052 1.179 1.00 0.00 C ATOM 93 CE LYS A 8 1.511 -6.325 1.149 1.00 0.00 C ATOM 94 NZ LYS A 8 1.819 -7.208 0.003 1.00 0.00 N ATOM 0 H LYS A 8 -1.332 -1.954 -0.001 1.00 0.00 H new ATOM 0 HA LYS A 8 0.467 -3.082 2.054 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.026 -4.138 -0.178 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.746 -2.739 -0.948 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.370 -4.516 -0.906 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.912 -3.233 0.157 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.431 -5.359 1.162 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.216 -4.548 2.131 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.653 -6.879 2.077 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.460 -6.037 1.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.203 -8.045 0.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.658 -6.692 -0.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.813 -7.508 0.053 1.00 0.00 H new ATOM 108 N LEU A 9 1.851 -1.069 2.536 1.00 0.00 N ATOM 109 CA LEU A 9 2.717 0.087 2.881 1.00 0.00 C ATOM 110 C LEU A 9 4.207 -0.253 2.594 1.00 0.00 C ATOM 111 O LEU A 9 4.932 -0.781 3.445 1.00 0.00 O ATOM 112 CB LEU A 9 2.424 0.486 4.358 1.00 0.00 C ATOM 113 CG LEU A 9 3.106 1.778 4.888 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.623 3.055 4.171 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.883 1.922 6.405 1.00 0.00 C ATOM 0 H LEU A 9 1.760 -1.750 3.290 1.00 0.00 H new ATOM 0 HA LEU A 9 2.498 0.955 2.259 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.346 0.601 4.470 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.724 -0.343 4.999 1.00 0.00 H new ATOM 0 HG LEU A 9 4.170 1.671 4.676 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.137 3.922 4.587 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.842 2.979 3.106 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.548 3.168 4.313 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.367 2.832 6.759 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.814 1.976 6.612 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.309 1.060 6.919 1.00 0.00 H new ATOM 127 N ILE A 10 4.629 0.051 1.358 1.00 0.00 N ATOM 128 CA ILE A 10 6.025 -0.169 0.883 1.00 0.00 C ATOM 129 C ILE A 10 6.340 1.008 -0.094 1.00 0.00 C ATOM 130 O ILE A 10 6.199 0.877 -1.313 1.00 0.00 O ATOM 131 CB ILE A 10 6.266 -1.645 0.379 1.00 0.00 C ATOM 132 CG1 ILE A 10 7.761 -2.075 0.373 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.549 -2.087 -0.925 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.678 -1.430 -0.680 1.00 0.00 C ATOM 0 H ILE A 10 4.019 0.458 0.649 1.00 0.00 H new ATOM 0 HA ILE A 10 6.766 -0.126 1.681 1.00 0.00 H new ATOM 0 HB ILE A 10 5.750 -2.202 1.161 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.177 -1.862 1.358 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.800 -3.156 0.237 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.807 -3.122 -1.149 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.470 -2.002 -0.794 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.866 -1.448 -1.749 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.690 -1.820 -0.569 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.306 -1.663 -1.678 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.689 -0.349 -0.540 1.00 0.00 H new HETATM 146 N DAB A 11 6.758 2.169 0.460 1.00 0.00 N HETATM 147 CA DAB A 11 7.071 3.384 -0.342 1.00 0.00 C HETATM 148 C DAB A 11 8.436 4.006 0.092 1.00 0.00 C HETATM 149 O DAB A 11 8.461 5.007 0.817 1.00 0.00 O HETATM 150 CB DAB A 11 5.899 4.399 -0.219 1.00 0.00 C HETATM 151 CG DAB A 11 4.619 4.029 -1.004 1.00 0.00 C HETATM 152 ND DAB A 11 3.446 3.876 -0.124 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.415 4.801 -1.746 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.786 3.099 -1.548 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.542 4.014 0.882 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.641 4.505 0.835 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.247 5.374 -0.562 1.00 0.00 H new HETATM 0 HA DAB A 11 7.176 3.109 -1.391 1.00 0.00 H new HETATM 0 H DAB A 11 7.407 1.853 1.181 1.00 0.00 H new ATOM 160 N THR A 12 9.579 3.438 -0.362 1.00 0.00 N ATOM 161 CA THR A 12 10.930 3.977 -0.035 1.00 0.00 C ATOM 162 C THR A 12 11.263 5.104 -1.062 1.00 0.00 C ATOM 163 O THR A 12 11.375 4.843 -2.266 1.00 0.00 O ATOM 164 CB THR A 12 12.015 2.854 -0.017 1.00 0.00 C ATOM 165 OG1 THR A 12 11.595 1.760 0.792 1.00 0.00 O ATOM 166 CG2 THR A 12 13.371 3.319 0.544 1.00 0.00 C ATOM 0 H THR A 12 9.597 2.608 -0.955 1.00 0.00 H new ATOM 0 HA THR A 12 10.928 4.394 0.972 1.00 0.00 H new ATOM 0 HB THR A 12 12.138 2.567 -1.061 1.00 0.00 H new ATOM 0 HG1 THR A 12 12.287 1.066 0.789 1.00 0.00 H new ATOM 0 HG21 THR A 12 14.076 2.488 0.527 1.00 0.00 H new ATOM 0 HG22 THR A 12 13.757 4.135 -0.067 1.00 0.00 H new ATOM 0 HG23 THR A 12 13.241 3.663 1.570 1.00 0.00 H new ATOM 174 N THR A 13 11.419 6.351 -0.576 1.00 0.00 N ATOM 175 CA THR A 13 11.735 7.522 -1.444 1.00 0.00 C ATOM 176 C THR A 13 13.246 7.551 -1.842 1.00 0.00 C ATOM 177 O THR A 13 14.131 7.499 -0.981 1.00 0.00 O ATOM 178 CB THR A 13 11.223 8.849 -0.804 1.00 0.00 C ATOM 179 OG1 THR A 13 11.338 9.906 -1.750 1.00 0.00 O ATOM 180 CG2 THR A 13 11.908 9.312 0.497 1.00 0.00 C ATOM 0 H THR A 13 11.333 6.582 0.414 1.00 0.00 H new ATOM 0 HA THR A 13 11.192 7.415 -2.383 1.00 0.00 H new ATOM 0 HB THR A 13 10.195 8.617 -0.526 1.00 0.00 H new ATOM 0 HG1 THR A 13 11.015 10.740 -1.349 1.00 0.00 H new ATOM 0 HG21 THR A 13 11.457 10.245 0.833 1.00 0.00 H new ATOM 0 HG22 THR A 13 11.781 8.550 1.266 1.00 0.00 H new ATOM 0 HG23 THR A 13 12.971 9.469 0.313 1.00 0.00 H new ATOM 188 N ALA A 14 13.522 7.652 -3.157 1.00 0.00 N ATOM 189 CA ALA A 14 14.905 7.690 -3.691 1.00 0.00 C ATOM 190 C ALA A 14 15.439 9.142 -3.716 1.00 0.00 C ATOM 191 O ALA A 14 15.338 9.903 -4.679 1.00 0.00 O ATOM 192 CB ALA A 14 14.911 7.020 -5.077 1.00 0.00 C ATOM 193 OXT ALA A 14 16.027 9.491 -2.526 1.00 0.00 O ATOM 0 H ALA A 14 12.802 7.709 -3.877 1.00 0.00 H new ATOM 0 HA ALA A 14 15.584 7.135 -3.044 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.921 7.039 -5.486 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.577 5.987 -4.983 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.239 7.559 -5.745 1.00 0.00 H new TER 200 ALA A 14