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 44:sc= 0.0589 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.650 4.987 8.092 1.00 0.00 C HETATM 2 O ACE A 1 -0.426 5.038 8.227 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.568 5.029 9.309 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.228 5.894 9.237 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.166 4.118 9.345 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.967 5.105 10.215 1.00 0.00 H new ATOM 7 N ILE A 2 -2.268 4.911 6.903 1.00 0.00 N ATOM 8 CA ILE A 2 -1.539 4.854 5.607 1.00 0.00 C ATOM 9 C ILE A 2 -1.106 6.281 5.147 1.00 0.00 C ATOM 10 O ILE A 2 -1.961 7.130 4.874 1.00 0.00 O ATOM 11 CB ILE A 2 -2.310 4.031 4.501 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.711 4.567 4.058 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.400 2.527 4.868 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.698 5.421 2.776 1.00 0.00 C ATOM 0 H ILE A 2 -3.283 4.887 6.803 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.621 4.289 5.769 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.683 4.174 3.621 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.378 3.718 3.906 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.131 5.161 4.870 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.937 1.993 4.084 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.395 2.115 4.965 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.931 2.414 5.813 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.712 5.748 2.546 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.061 6.293 2.926 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.312 4.827 1.947 1.00 0.00 H new ATOM 26 N TRP A 3 0.214 6.562 5.093 1.00 0.00 N ATOM 27 CA TRP A 3 0.733 7.887 4.623 1.00 0.00 C ATOM 28 C TRP A 3 0.654 8.174 3.082 1.00 0.00 C ATOM 29 O TRP A 3 0.710 9.340 2.680 1.00 0.00 O ATOM 30 CB TRP A 3 2.144 8.174 5.218 1.00 0.00 C ATOM 31 CG TRP A 3 3.323 7.294 4.756 1.00 0.00 C ATOM 32 CD1 TRP A 3 3.863 6.204 5.469 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.105 7.408 3.615 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.938 5.605 4.784 1.00 0.00 N ATOM 35 CE2 TRP A 3 5.073 6.372 3.639 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.090 8.349 2.552 1.00 0.00 C ATOM 37 CZ2 TRP A 3 6.025 6.264 2.597 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.035 8.219 1.534 1.00 0.00 C ATOM 39 CH2 TRP A 3 5.989 7.196 1.558 1.00 0.00 C ATOM 0 H TRP A 3 0.943 5.902 5.364 1.00 0.00 H new ATOM 0 HA TRP A 3 0.022 8.610 5.023 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.395 9.211 4.994 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.071 8.090 6.302 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.496 5.868 6.427 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.489 4.794 5.066 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.363 9.148 2.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 6.764 5.477 2.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.030 8.921 0.713 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.711 7.126 0.758 1.00 0.00 H new ATOM 50 N GLY A 4 0.540 7.131 2.246 1.00 0.00 N ATOM 51 CA GLY A 4 0.466 7.264 0.774 1.00 0.00 C ATOM 52 C GLY A 4 -0.191 6.051 0.085 1.00 0.00 C ATOM 53 O GLY A 4 -1.277 6.185 -0.484 1.00 0.00 O ATOM 0 H GLY A 4 0.496 6.164 2.569 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.097 8.164 0.525 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.472 7.398 0.377 1.00 0.00 H new ATOM 57 N ASP A 5 0.465 4.875 0.136 1.00 0.00 N ATOM 58 CA ASP A 5 -0.045 3.626 -0.500 1.00 0.00 C ATOM 59 C ASP A 5 -1.232 3.004 0.300 1.00 0.00 C ATOM 60 O ASP A 5 -1.084 2.637 1.470 1.00 0.00 O ATOM 61 CB ASP A 5 1.104 2.589 -0.654 1.00 0.00 C ATOM 62 CG ASP A 5 2.248 2.982 -1.611 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.060 2.931 -2.829 1.00 0.00 O ATOM 0 H ASP A 5 1.358 4.755 0.614 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.421 3.894 -1.487 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.530 2.400 0.331 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.674 1.649 -1.001 1.00 0.00 H new ATOM 68 N SER A 6 -2.396 2.870 -0.365 1.00 0.00 N ATOM 69 CA SER A 6 -3.635 2.314 0.229 1.00 0.00 C ATOM 70 C SER A 6 -3.673 0.761 0.127 1.00 0.00 C ATOM 71 O SER A 6 -4.235 0.179 -0.807 1.00 0.00 O ATOM 72 CB SER A 6 -4.865 2.977 -0.439 1.00 0.00 C ATOM 73 OG SER A 6 -4.904 4.381 -0.194 1.00 0.00 O ATOM 0 H SER A 6 -2.507 3.147 -1.340 1.00 0.00 H new ATOM 0 HA SER A 6 -3.656 2.545 1.294 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.838 2.796 -1.513 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.777 2.516 -0.061 1.00 0.00 H new ATOM 0 HG SER A 6 -5.691 4.768 -0.631 1.00 0.00 H new ATOM 79 N GLY A 7 -3.055 0.117 1.125 1.00 0.00 N ATOM 80 CA GLY A 7 -2.970 -1.360 1.215 1.00 0.00 C ATOM 81 C GLY A 7 -1.568 -1.754 1.698 1.00 0.00 C ATOM 82 O GLY A 7 -1.316 -1.781 2.905 1.00 0.00 O ATOM 0 H GLY A 7 -2.597 0.599 1.898 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.725 -1.739 1.904 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.172 -1.808 0.242 1.00 0.00 H new ATOM 86 N LYS A 8 -0.661 -2.045 0.747 1.00 0.00 N ATOM 87 CA LYS A 8 0.743 -2.415 1.051 1.00 0.00 C ATOM 88 C LYS A 8 1.557 -1.100 1.221 1.00 0.00 C ATOM 89 O LYS A 8 1.916 -0.451 0.231 1.00 0.00 O ATOM 90 CB LYS A 8 1.339 -3.324 -0.060 1.00 0.00 C ATOM 91 CG LYS A 8 0.757 -4.757 -0.129 1.00 0.00 C ATOM 92 CD LYS A 8 1.339 -5.636 -1.256 1.00 0.00 C ATOM 93 CE LYS A 8 2.806 -6.065 -1.045 1.00 0.00 C ATOM 94 NZ LYS A 8 3.263 -6.948 -2.137 1.00 0.00 N ATOM 0 H LYS A 8 -0.874 -2.032 -0.250 1.00 0.00 H new ATOM 0 HA LYS A 8 0.788 -2.995 1.973 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.183 -2.840 -1.024 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.416 -3.394 0.091 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.932 -5.252 0.826 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.323 -4.690 -0.260 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.724 -6.530 -1.356 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.265 -5.092 -2.198 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.443 -5.182 -0.996 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.904 -6.582 -0.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.252 -7.222 -1.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.668 -7.800 -2.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.191 -6.444 -3.044 1.00 0.00 H new ATOM 108 N LEU A 9 1.842 -0.721 2.481 1.00 0.00 N ATOM 109 CA LEU A 9 2.585 0.529 2.801 1.00 0.00 C ATOM 110 C LEU A 9 4.129 0.323 2.760 1.00 0.00 C ATOM 111 O LEU A 9 4.801 0.234 3.793 1.00 0.00 O ATOM 112 CB LEU A 9 2.025 1.074 4.148 1.00 0.00 C ATOM 113 CG LEU A 9 2.411 2.531 4.524 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.775 3.577 3.585 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.013 2.816 5.985 1.00 0.00 C ATOM 0 H LEU A 9 1.571 -1.261 3.303 1.00 0.00 H new ATOM 0 HA LEU A 9 2.423 1.290 2.038 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.938 1.007 4.117 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.362 0.415 4.948 1.00 0.00 H new ATOM 0 HG LEU A 9 3.491 2.619 4.409 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.079 4.577 3.895 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.107 3.397 2.562 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.689 3.497 3.633 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.286 3.839 6.244 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.937 2.687 6.101 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.534 2.123 6.646 1.00 0.00 H new ATOM 127 N ILE A 10 4.670 0.260 1.530 1.00 0.00 N ATOM 128 CA ILE A 10 6.125 0.063 1.266 1.00 0.00 C ATOM 129 C ILE A 10 6.647 1.020 0.138 1.00 0.00 C ATOM 130 O ILE A 10 7.337 0.586 -0.790 1.00 0.00 O ATOM 131 CB ILE A 10 6.471 -1.464 1.054 1.00 0.00 C ATOM 132 CG1 ILE A 10 5.592 -2.301 0.069 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.558 -2.219 2.405 1.00 0.00 C ATOM 134 CD1 ILE A 10 5.700 -1.944 -1.421 1.00 0.00 C ATOM 0 H ILE A 10 4.114 0.344 0.679 1.00 0.00 H new ATOM 0 HA ILE A 10 6.682 0.358 2.155 1.00 0.00 H new ATOM 0 HB ILE A 10 7.437 -1.389 0.554 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.854 -3.352 0.187 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.550 -2.197 0.370 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.797 -3.266 2.222 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.337 -1.771 3.022 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.601 -2.151 2.922 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.043 -2.594 -1.999 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.404 -0.905 -1.569 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.729 -2.079 -1.754 1.00 0.00 H new HETATM 146 N DAB A 11 6.378 2.342 0.243 1.00 0.00 N HETATM 147 CA DAB A 11 6.840 3.344 -0.765 1.00 0.00 C HETATM 148 C DAB A 11 8.194 3.985 -0.293 1.00 0.00 C HETATM 149 O DAB A 11 8.238 5.174 0.038 1.00 0.00 O HETATM 150 CB DAB A 11 5.727 4.398 -1.057 1.00 0.00 C HETATM 151 CG DAB A 11 4.508 3.926 -1.885 1.00 0.00 C HETATM 152 ND DAB A 11 3.406 3.388 -1.060 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.134 4.763 -2.475 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.832 3.159 -2.589 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.498 3.356 -0.045 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.361 4.777 -0.103 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.185 5.238 -1.579 1.00 0.00 H new HETATM 0 HA DAB A 11 7.033 2.846 -1.715 1.00 0.00 H new ATOM 160 N THR A 12 9.309 3.211 -0.265 1.00 0.00 N ATOM 161 CA THR A 12 10.643 3.714 0.162 1.00 0.00 C ATOM 162 C THR A 12 11.439 4.160 -1.099 1.00 0.00 C ATOM 163 O THR A 12 11.977 3.328 -1.837 1.00 0.00 O ATOM 164 CB THR A 12 11.435 2.700 1.046 1.00 0.00 C ATOM 165 OG1 THR A 12 11.504 1.412 0.440 1.00 0.00 O ATOM 166 CG2 THR A 12 10.897 2.534 2.480 1.00 0.00 C ATOM 0 H THR A 12 9.311 2.228 -0.535 1.00 0.00 H new ATOM 0 HA THR A 12 10.493 4.575 0.814 1.00 0.00 H new ATOM 0 HB THR A 12 12.427 3.145 1.121 1.00 0.00 H new ATOM 0 HG1 THR A 12 11.711 1.509 -0.513 1.00 0.00 H new ATOM 0 HG21 THR A 12 11.510 1.811 3.017 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.933 3.494 2.995 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.867 2.180 2.443 1.00 0.00 H new ATOM 174 N THR A 13 11.497 5.484 -1.332 1.00 0.00 N ATOM 175 CA THR A 13 12.209 6.081 -2.501 1.00 0.00 C ATOM 176 C THR A 13 13.717 6.342 -2.192 1.00 0.00 C ATOM 177 O THR A 13 14.573 5.693 -2.800 1.00 0.00 O ATOM 178 CB THR A 13 11.457 7.325 -3.073 1.00 0.00 C ATOM 179 OG1 THR A 13 11.268 8.325 -2.076 1.00 0.00 O ATOM 180 CG2 THR A 13 10.085 7.009 -3.697 1.00 0.00 C ATOM 0 H THR A 13 11.057 6.176 -0.725 1.00 0.00 H new ATOM 0 HA THR A 13 12.199 5.344 -3.304 1.00 0.00 H new ATOM 0 HB THR A 13 12.109 7.686 -3.868 1.00 0.00 H new ATOM 0 HG1 THR A 13 10.796 9.091 -2.466 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.634 7.929 -4.068 1.00 0.00 H new ATOM 0 HG22 THR A 13 10.213 6.309 -4.522 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.436 6.565 -2.942 1.00 0.00 H new ATOM 188 N ALA A 14 14.041 7.277 -1.272 1.00 0.00 N ATOM 189 CA ALA A 14 15.442 7.602 -0.901 1.00 0.00 C ATOM 190 C ALA A 14 15.509 7.967 0.597 1.00 0.00 C ATOM 191 O ALA A 14 16.086 7.268 1.429 1.00 0.00 O ATOM 192 CB ALA A 14 16.008 8.710 -1.812 1.00 0.00 C ATOM 193 OXT ALA A 14 14.863 9.142 0.899 1.00 0.00 O ATOM 0 H ALA A 14 13.346 7.826 -0.767 1.00 0.00 H new ATOM 0 HA ALA A 14 16.075 6.728 -1.055 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.035 8.931 -1.521 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.989 8.374 -2.849 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.401 9.610 -1.711 1.00 0.00 H new TER 200 ALA A 14