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 5 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 86:sc= 0.748 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.00289 USER MOD Single : A 13 THR OG1 : rot -88:sc= 0.803 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.187 -0.170 -5.456 1.00 0.00 C HETATM 2 O ACE A 1 -7.591 -1.211 -5.167 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.210 0.427 -4.496 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.896 1.430 -4.208 1.00 0.00 H new HETATM 0 H2 ACE A 1 -10.182 0.478 -4.986 1.00 0.00 H new HETATM 0 H3 ACE A 1 -9.284 -0.200 -3.607 1.00 0.00 H new ATOM 7 N ILE A 2 -7.997 0.515 -6.594 1.00 0.00 N ATOM 8 CA ILE A 2 -7.032 0.080 -7.649 1.00 0.00 C ATOM 9 C ILE A 2 -5.801 1.032 -7.548 1.00 0.00 C ATOM 10 O ILE A 2 -5.792 2.131 -8.111 1.00 0.00 O ATOM 11 CB ILE A 2 -7.689 0.002 -9.076 1.00 0.00 C ATOM 12 CG1 ILE A 2 -8.985 -0.866 -9.169 1.00 0.00 C ATOM 13 CG2 ILE A 2 -6.686 -0.448 -10.172 1.00 0.00 C ATOM 14 CD1 ILE A 2 -8.866 -2.350 -8.771 1.00 0.00 C ATOM 0 H ILE A 2 -8.494 1.376 -6.820 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.702 -0.946 -7.485 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.993 1.033 -9.259 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.746 -0.407 -8.538 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.351 -0.819 -10.195 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.193 -0.484 -11.136 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.860 0.261 -10.223 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.300 -1.438 -9.928 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -9.836 -2.835 -8.881 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.138 -2.842 -9.416 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.540 -2.423 -7.734 1.00 0.00 H new ATOM 26 N TRP A 3 -4.772 0.580 -6.814 1.00 0.00 N ATOM 27 CA TRP A 3 -3.511 1.339 -6.598 1.00 0.00 C ATOM 28 C TRP A 3 -2.385 0.322 -6.265 1.00 0.00 C ATOM 29 O TRP A 3 -2.542 -0.500 -5.357 1.00 0.00 O ATOM 30 CB TRP A 3 -3.653 2.466 -5.523 1.00 0.00 C ATOM 31 CG TRP A 3 -4.175 2.095 -4.120 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.516 2.216 -3.698 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.480 1.631 -3.014 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.677 1.849 -2.350 1.00 0.00 N ATOM 35 CE2 TRP A 3 -4.404 1.476 -1.949 1.00 0.00 C ATOM 36 CE3 TRP A 3 -2.110 1.324 -2.821 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -3.965 1.007 -0.688 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.700 0.861 -1.571 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.611 0.708 -0.520 1.00 0.00 C ATOM 0 H TRP A 3 -4.783 -0.327 -6.347 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.253 1.875 -7.511 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.674 2.928 -5.399 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.316 3.229 -5.931 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.322 2.550 -4.334 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.533 1.856 -1.795 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.399 1.446 -3.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.662 0.883 0.127 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.660 0.616 -1.411 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.261 0.352 0.438 1.00 0.00 H new ATOM 50 N GLY A 4 -1.237 0.377 -6.975 1.00 0.00 N ATOM 51 CA GLY A 4 -0.093 -0.542 -6.721 1.00 0.00 C ATOM 52 C GLY A 4 0.524 -0.422 -5.309 1.00 0.00 C ATOM 53 O GLY A 4 0.363 -1.334 -4.493 1.00 0.00 O ATOM 0 H GLY A 4 -1.073 1.045 -7.728 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.428 -1.568 -6.872 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.684 -0.348 -7.461 1.00 0.00 H new HETATM 57 N DAB A 5 1.221 0.697 -5.038 1.00 0.00 N HETATM 58 CA DAB A 5 1.832 0.957 -3.710 1.00 0.00 C HETATM 59 C DAB A 5 1.808 2.488 -3.453 1.00 0.00 C HETATM 60 O DAB A 5 2.379 3.272 -4.220 1.00 0.00 O HETATM 61 CB DAB A 5 3.256 0.344 -3.586 1.00 0.00 C HETATM 62 CG DAB A 5 3.783 0.197 -2.134 1.00 0.00 C HETATM 63 ND DAB A 5 2.953 -0.677 -1.271 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.797 -0.201 -2.166 1.00 0.00 H new HETATM 0 HG2 DAB A 5 3.843 1.186 -1.679 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.254 -0.639 -4.057 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.953 0.966 -4.148 1.00 0.00 H new HETATM 0 HA DAB A 5 1.249 0.459 -2.935 1.00 0.00 H new HETATM 0 H DAB A 5 0.876 1.474 -5.602 1.00 0.00 H new ATOM 71 N SER A 6 1.155 2.893 -2.351 1.00 0.00 N ATOM 72 CA SER A 6 1.030 4.322 -1.959 1.00 0.00 C ATOM 73 C SER A 6 2.108 4.652 -0.886 1.00 0.00 C ATOM 74 O SER A 6 1.847 4.607 0.321 1.00 0.00 O ATOM 75 CB SER A 6 -0.419 4.593 -1.488 1.00 0.00 C ATOM 76 OG SER A 6 -1.338 4.498 -2.573 1.00 0.00 O ATOM 0 H SER A 6 0.698 2.249 -1.705 1.00 0.00 H new ATOM 0 HA SER A 6 1.215 4.986 -2.804 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.692 3.878 -0.712 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.480 5.586 -1.042 1.00 0.00 H new ATOM 0 HG SER A 6 -1.616 3.565 -2.685 1.00 0.00 H new ATOM 82 N GLY A 7 3.330 4.978 -1.350 1.00 0.00 N ATOM 83 CA GLY A 7 4.470 5.307 -0.468 1.00 0.00 C ATOM 84 C GLY A 7 5.575 4.249 -0.604 1.00 0.00 C ATOM 85 O GLY A 7 6.413 4.344 -1.505 1.00 0.00 O ATOM 0 H GLY A 7 3.556 5.021 -2.344 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.865 6.290 -0.725 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.134 5.360 0.567 1.00 0.00 H new ATOM 89 N LYS A 8 5.573 3.257 0.304 1.00 0.00 N ATOM 90 CA LYS A 8 6.580 2.156 0.305 1.00 0.00 C ATOM 91 C LYS A 8 6.066 0.912 1.091 1.00 0.00 C ATOM 92 O LYS A 8 5.830 -0.129 0.470 1.00 0.00 O ATOM 93 CB LYS A 8 7.992 2.651 0.765 1.00 0.00 C ATOM 94 CG LYS A 8 9.155 1.633 0.676 1.00 0.00 C ATOM 95 CD LYS A 8 9.532 1.205 -0.762 1.00 0.00 C ATOM 96 CE LYS A 8 10.716 0.222 -0.856 1.00 0.00 C ATOM 97 NZ LYS A 8 10.370 -1.137 -0.381 1.00 0.00 N ATOM 0 H LYS A 8 4.886 3.186 1.054 1.00 0.00 H new ATOM 0 HA LYS A 8 6.713 1.825 -0.725 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.257 3.522 0.166 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.913 2.987 1.799 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.034 2.064 1.154 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.886 0.744 1.246 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.660 0.747 -1.230 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.772 2.097 -1.340 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.055 0.165 -1.891 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.550 0.607 -0.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.201 -1.757 -0.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.073 -1.092 0.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.593 -1.519 -0.957 1.00 0.00 H new ATOM 111 N LEU A 9 5.910 0.999 2.429 1.00 0.00 N ATOM 112 CA LEU A 9 5.451 -0.143 3.273 1.00 0.00 C ATOM 113 C LEU A 9 3.923 -0.478 3.217 1.00 0.00 C ATOM 114 O LEU A 9 3.598 -1.664 3.334 1.00 0.00 O ATOM 115 CB LEU A 9 5.999 0.082 4.717 1.00 0.00 C ATOM 116 CG LEU A 9 5.791 -1.056 5.760 1.00 0.00 C ATOM 117 CD1 LEU A 9 6.527 -2.359 5.387 1.00 0.00 C ATOM 118 CD2 LEU A 9 6.233 -0.593 7.162 1.00 0.00 C ATOM 0 H LEU A 9 6.095 1.851 2.958 1.00 0.00 H new ATOM 0 HA LEU A 9 5.868 -1.056 2.848 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.069 0.276 4.642 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.538 0.987 5.113 1.00 0.00 H new ATOM 0 HG LEU A 9 4.724 -1.277 5.762 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.343 -3.113 6.152 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.162 -2.721 4.426 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.597 -2.165 5.319 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.080 -1.401 7.877 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.289 -0.323 7.140 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.643 0.273 7.462 1.00 0.00 H new ATOM 130 N ILE A 10 2.993 0.493 3.045 1.00 0.00 N ATOM 131 CA ILE A 10 1.528 0.207 3.002 1.00 0.00 C ATOM 132 C ILE A 10 1.114 -0.201 1.550 1.00 0.00 C ATOM 133 O ILE A 10 0.972 0.634 0.653 1.00 0.00 O ATOM 134 CB ILE A 10 0.667 1.341 3.669 1.00 0.00 C ATOM 135 CG1 ILE A 10 0.677 2.733 2.963 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.976 1.498 5.180 1.00 0.00 C ATOM 137 CD1 ILE A 10 -0.596 3.015 2.150 1.00 0.00 C ATOM 0 H ILE A 10 3.225 1.480 2.934 1.00 0.00 H new ATOM 0 HA ILE A 10 1.305 -0.655 3.631 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.351 0.974 3.536 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.799 3.512 3.715 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.542 2.790 2.302 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.358 2.293 5.597 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.760 0.562 5.695 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.028 1.750 5.312 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.521 3.999 1.687 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.708 2.257 1.375 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.463 2.990 2.811 1.00 0.00 H new ATOM 149 N ASP A 11 0.985 -1.521 1.337 1.00 0.00 N ATOM 150 CA ASP A 11 0.600 -2.135 0.037 1.00 0.00 C ATOM 151 C ASP A 11 -0.552 -3.136 0.374 1.00 0.00 C ATOM 152 O ASP A 11 -0.308 -4.336 0.538 1.00 0.00 O ATOM 153 CB ASP A 11 1.841 -2.825 -0.620 1.00 0.00 C ATOM 154 CG ASP A 11 2.895 -2.011 -1.414 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.642 -2.621 -2.183 1.00 0.00 O ATOM 0 H ASP A 11 1.146 -2.211 2.071 1.00 0.00 H new ATOM 0 HA ASP A 11 0.256 -1.404 -0.694 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.375 -3.342 0.177 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.458 -3.590 -1.295 1.00 0.00 H new ATOM 160 N THR A 12 -1.806 -2.641 0.487 1.00 0.00 N ATOM 161 CA THR A 12 -2.988 -3.485 0.837 1.00 0.00 C ATOM 162 C THR A 12 -3.798 -3.888 -0.432 1.00 0.00 C ATOM 163 O THR A 12 -3.581 -4.988 -0.949 1.00 0.00 O ATOM 164 CB THR A 12 -3.829 -2.856 1.998 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.262 -1.536 1.680 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.108 -2.804 3.357 1.00 0.00 C ATOM 0 H THR A 12 -2.033 -1.657 0.341 1.00 0.00 H new ATOM 0 HA THR A 12 -2.633 -4.431 1.247 1.00 0.00 H new ATOM 0 HB THR A 12 -4.679 -3.532 2.097 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.785 -1.175 2.426 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.765 -2.353 4.101 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.846 -3.815 3.669 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.201 -2.207 3.265 1.00 0.00 H new ATOM 174 N THR A 13 -4.707 -3.028 -0.937 1.00 0.00 N ATOM 175 CA THR A 13 -5.544 -3.329 -2.132 1.00 0.00 C ATOM 176 C THR A 13 -4.825 -2.891 -3.445 1.00 0.00 C ATOM 177 O THR A 13 -4.585 -1.702 -3.676 1.00 0.00 O ATOM 178 CB THR A 13 -6.990 -2.774 -1.948 1.00 0.00 C ATOM 179 OG1 THR A 13 -7.795 -3.164 -3.056 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.152 -1.255 -1.765 1.00 0.00 C ATOM 0 H THR A 13 -4.886 -2.108 -0.535 1.00 0.00 H new ATOM 0 HA THR A 13 -5.667 -4.407 -2.233 1.00 0.00 H new ATOM 0 HB THR A 13 -7.303 -3.210 -1.000 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.720 -2.494 -3.767 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.208 -1.013 -1.649 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.607 -0.935 -0.877 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.756 -0.739 -2.639 1.00 0.00 H new ATOM 188 N ALA A 14 -4.504 -3.884 -4.297 1.00 0.00 N ATOM 189 CA ALA A 14 -3.811 -3.664 -5.589 1.00 0.00 C ATOM 190 C ALA A 14 -4.744 -3.178 -6.725 1.00 0.00 C ATOM 191 O ALA A 14 -5.937 -3.468 -6.822 1.00 0.00 O ATOM 192 CB ALA A 14 -3.121 -4.980 -5.987 1.00 0.00 C ATOM 193 OXT ALA A 14 -4.077 -2.400 -7.635 1.00 0.00 O ATOM 0 H ALA A 14 -4.717 -4.864 -4.112 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.088 -2.861 -5.448 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.602 -4.846 -6.936 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.402 -5.261 -5.217 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.869 -5.766 -6.090 1.00 0.00 H new TER 200 ALA A 14