USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=4 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 NoAdj-H: A 5 DAB H : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 49:sc= 0.412 USER MOD Single : A 8 LYS NZ :NH3+ 145:sc= 0.045 (180deg=-0.196) USER MOD Single : A 12 THR OG1 : rot 46:sc= 1.02 USER MOD Single : A 13 THR OG1 : rot -86:sc= 0.533 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.849 -8.145 -2.579 1.00 0.00 C HETATM 2 O ACE A 1 -2.316 -7.300 -1.815 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.412 -9.562 -2.595 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.797 -9.789 -3.589 1.00 0.00 H new HETATM 0 H2 ACE A 1 -1.623 -10.270 -2.340 1.00 0.00 H new HETATM 0 H3 ACE A 1 -3.219 -9.641 -1.867 1.00 0.00 H new ATOM 7 N ILE A 2 -0.849 -7.913 -3.441 1.00 0.00 N ATOM 8 CA ILE A 2 -0.173 -6.586 -3.570 1.00 0.00 C ATOM 9 C ILE A 2 -0.776 -5.895 -4.831 1.00 0.00 C ATOM 10 O ILE A 2 -0.470 -6.272 -5.967 1.00 0.00 O ATOM 11 CB ILE A 2 1.396 -6.706 -3.580 1.00 0.00 C ATOM 12 CG1 ILE A 2 2.006 -7.445 -2.346 1.00 0.00 C ATOM 13 CG2 ILE A 2 2.111 -5.342 -3.765 1.00 0.00 C ATOM 14 CD1 ILE A 2 1.712 -6.851 -0.954 1.00 0.00 C ATOM 0 H ILE A 2 -0.478 -8.625 -4.070 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.362 -5.962 -2.697 1.00 0.00 H new ATOM 0 HB ILE A 2 1.584 -7.329 -4.454 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.647 -8.474 -2.357 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.088 -7.483 -2.476 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.190 -5.494 -3.763 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.809 -4.898 -4.714 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.837 -4.674 -2.948 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.194 -7.460 -0.189 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.098 -5.833 -0.904 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.636 -6.839 -0.783 1.00 0.00 H new ATOM 26 N TRP A 3 -1.635 -4.885 -4.604 1.00 0.00 N ATOM 27 CA TRP A 3 -2.308 -4.123 -5.690 1.00 0.00 C ATOM 28 C TRP A 3 -2.506 -2.659 -5.206 1.00 0.00 C ATOM 29 O TRP A 3 -3.323 -2.386 -4.320 1.00 0.00 O ATOM 30 CB TRP A 3 -3.610 -4.817 -6.190 1.00 0.00 C ATOM 31 CG TRP A 3 -4.729 -5.111 -5.172 1.00 0.00 C ATOM 32 CD1 TRP A 3 -4.790 -6.231 -4.315 1.00 0.00 C ATOM 33 CD2 TRP A 3 -5.898 -4.406 -4.941 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.966 -6.239 -3.543 1.00 0.00 N ATOM 35 CE2 TRP A 3 -6.645 -5.105 -3.959 1.00 0.00 C ATOM 36 CE3 TRP A 3 -6.413 -3.221 -5.525 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -7.920 -4.634 -3.568 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -7.670 -2.772 -5.120 1.00 0.00 C ATOM 39 CH2 TRP A 3 -8.416 -3.471 -4.161 1.00 0.00 C ATOM 0 H TRP A 3 -1.887 -4.569 -3.667 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.678 -4.103 -6.579 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.035 -4.195 -6.978 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.325 -5.763 -6.650 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.025 -6.991 -4.259 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.252 -6.921 -2.841 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.845 -2.679 -6.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -8.499 -5.163 -2.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.076 -1.870 -5.553 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -9.391 -3.104 -3.876 1.00 0.00 H new ATOM 50 N GLY A 4 -1.744 -1.717 -5.795 1.00 0.00 N ATOM 51 CA GLY A 4 -1.811 -0.286 -5.417 1.00 0.00 C ATOM 52 C GLY A 4 -0.757 0.039 -4.339 1.00 0.00 C ATOM 53 O GLY A 4 -0.918 -0.394 -3.194 1.00 0.00 O ATOM 0 H GLY A 4 -1.073 -1.919 -6.536 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.644 0.336 -6.296 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.807 -0.049 -5.043 1.00 0.00 H new HETATM 57 N DAB A 5 0.298 0.796 -4.700 1.00 0.00 N HETATM 58 CA DAB A 5 1.386 1.167 -3.756 1.00 0.00 C HETATM 59 C DAB A 5 1.524 2.711 -3.661 1.00 0.00 C HETATM 60 O DAB A 5 1.665 3.398 -4.679 1.00 0.00 O HETATM 61 CB DAB A 5 2.715 0.495 -4.216 1.00 0.00 C HETATM 62 CG DAB A 5 3.848 0.422 -3.156 1.00 0.00 C HETATM 63 ND DAB A 5 3.505 -0.368 -1.951 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.735 -0.010 -3.619 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.109 1.435 -2.850 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.490 -0.519 -4.547 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.091 1.038 -5.083 1.00 0.00 H new HETATM 0 HA DAB A 5 1.144 0.806 -2.756 1.00 0.00 H new ATOM 71 N SER A 6 1.502 3.236 -2.422 1.00 0.00 N ATOM 72 CA SER A 6 1.641 4.694 -2.157 1.00 0.00 C ATOM 73 C SER A 6 2.732 4.907 -1.065 1.00 0.00 C ATOM 74 O SER A 6 2.424 5.028 0.126 1.00 0.00 O ATOM 75 CB SER A 6 0.267 5.328 -1.824 1.00 0.00 C ATOM 76 OG SER A 6 -0.287 4.834 -0.609 1.00 0.00 O ATOM 0 H SER A 6 1.389 2.674 -1.578 1.00 0.00 H new ATOM 0 HA SER A 6 1.980 5.219 -3.050 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.378 6.410 -1.754 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.427 5.131 -2.641 1.00 0.00 H new ATOM 0 HG SER A 6 0.389 4.877 0.100 1.00 0.00 H new ATOM 82 N GLY A 7 4.013 4.937 -1.483 1.00 0.00 N ATOM 83 CA GLY A 7 5.158 5.131 -0.564 1.00 0.00 C ATOM 84 C GLY A 7 6.051 3.882 -0.500 1.00 0.00 C ATOM 85 O GLY A 7 6.949 3.721 -1.332 1.00 0.00 O ATOM 0 H GLY A 7 4.285 4.828 -2.460 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.749 5.985 -0.894 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.788 5.366 0.434 1.00 0.00 H new ATOM 89 N LYS A 8 5.807 3.020 0.503 1.00 0.00 N ATOM 90 CA LYS A 8 6.592 1.766 0.705 1.00 0.00 C ATOM 91 C LYS A 8 5.810 0.726 1.564 1.00 0.00 C ATOM 92 O LYS A 8 5.435 -0.321 1.030 1.00 0.00 O ATOM 93 CB LYS A 8 8.032 2.065 1.238 1.00 0.00 C ATOM 94 CG LYS A 8 9.013 0.870 1.322 1.00 0.00 C ATOM 95 CD LYS A 8 9.350 0.117 0.011 1.00 0.00 C ATOM 96 CE LYS A 8 10.167 0.889 -1.048 1.00 0.00 C ATOM 97 NZ LYS A 8 9.332 1.752 -1.911 1.00 0.00 N ATOM 0 H LYS A 8 5.071 3.161 1.195 1.00 0.00 H new ATOM 0 HA LYS A 8 6.730 1.297 -0.269 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.479 2.826 0.598 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.941 2.499 2.234 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.948 1.234 1.749 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.601 0.148 2.026 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.900 -0.787 0.271 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.414 -0.201 -0.448 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.914 1.503 -0.545 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.707 0.177 -1.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.858 2.616 -2.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.091 1.240 -2.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.459 2.007 -1.406 1.00 0.00 H new ATOM 111 N LEU A 9 5.572 0.989 2.872 1.00 0.00 N ATOM 112 CA LEU A 9 4.850 0.051 3.781 1.00 0.00 C ATOM 113 C LEU A 9 3.351 -0.208 3.417 1.00 0.00 C ATOM 114 O LEU A 9 2.921 -1.360 3.526 1.00 0.00 O ATOM 115 CB LEU A 9 5.137 0.488 5.256 1.00 0.00 C ATOM 116 CG LEU A 9 4.655 -0.381 6.456 1.00 0.00 C ATOM 117 CD1 LEU A 9 3.156 -0.232 6.782 1.00 0.00 C ATOM 118 CD2 LEU A 9 5.060 -1.864 6.353 1.00 0.00 C ATOM 0 H LEU A 9 5.871 1.850 3.329 1.00 0.00 H new ATOM 0 HA LEU A 9 5.245 -0.956 3.644 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.217 0.596 5.353 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.704 1.480 5.386 1.00 0.00 H new ATOM 0 HG LEU A 9 5.198 0.037 7.304 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.903 -0.870 7.629 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.940 0.807 7.032 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.564 -0.527 5.916 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.689 -2.404 7.224 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.632 -2.296 5.449 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.146 -1.943 6.313 1.00 0.00 H new ATOM 130 N ILE A 10 2.562 0.806 2.985 1.00 0.00 N ATOM 131 CA ILE A 10 1.131 0.612 2.603 1.00 0.00 C ATOM 132 C ILE A 10 1.093 0.162 1.101 1.00 0.00 C ATOM 133 O ILE A 10 1.065 0.989 0.183 1.00 0.00 O ATOM 134 CB ILE A 10 0.267 1.860 3.014 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.267 1.627 2.888 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.645 3.188 2.309 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.871 0.647 3.908 1.00 0.00 C ATOM 0 H ILE A 10 2.887 1.768 2.891 1.00 0.00 H new ATOM 0 HA ILE A 10 0.646 -0.191 3.159 1.00 0.00 H new ATOM 0 HB ILE A 10 0.521 1.975 4.068 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.773 2.587 2.989 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.480 1.258 1.885 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.009 3.986 2.661 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.680 3.440 2.538 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.530 3.073 1.231 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.943 0.556 3.734 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.401 -0.330 3.796 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.698 1.020 4.917 1.00 0.00 H new ATOM 149 N ASP A 11 1.115 -1.168 0.879 1.00 0.00 N ATOM 150 CA ASP A 11 1.137 -1.773 -0.489 1.00 0.00 C ATOM 151 C ASP A 11 0.036 -2.814 -0.867 1.00 0.00 C ATOM 152 O ASP A 11 -0.063 -3.146 -2.053 1.00 0.00 O ATOM 153 CB ASP A 11 2.593 -2.297 -0.752 1.00 0.00 C ATOM 154 CG ASP A 11 3.275 -1.692 -1.992 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.544 -2.402 -2.963 1.00 0.00 O ATOM 0 H ASP A 11 1.118 -1.858 1.631 1.00 0.00 H new ATOM 0 HA ASP A 11 0.857 -0.969 -1.170 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.206 -2.084 0.124 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.561 -3.381 -0.863 1.00 0.00 H new ATOM 160 N THR A 12 -0.784 -3.329 0.072 1.00 0.00 N ATOM 161 CA THR A 12 -1.871 -4.309 -0.240 1.00 0.00 C ATOM 162 C THR A 12 -3.088 -3.676 -0.994 1.00 0.00 C ATOM 163 O THR A 12 -3.512 -4.230 -2.011 1.00 0.00 O ATOM 164 CB THR A 12 -2.248 -5.191 0.993 1.00 0.00 C ATOM 165 OG1 THR A 12 -3.210 -6.169 0.607 1.00 0.00 O ATOM 166 CG2 THR A 12 -2.807 -4.458 2.228 1.00 0.00 C ATOM 0 H THR A 12 -0.722 -3.087 1.061 1.00 0.00 H new ATOM 0 HA THR A 12 -1.458 -5.007 -0.968 1.00 0.00 H new ATOM 0 HB THR A 12 -1.293 -5.615 1.303 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.933 -6.585 -0.236 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.028 -5.182 3.012 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.069 -3.744 2.592 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.720 -3.929 1.955 1.00 0.00 H new ATOM 174 N THR A 13 -3.643 -2.549 -0.499 1.00 0.00 N ATOM 175 CA THR A 13 -4.792 -1.851 -1.133 1.00 0.00 C ATOM 176 C THR A 13 -4.535 -0.325 -0.947 1.00 0.00 C ATOM 177 O THR A 13 -4.838 0.234 0.114 1.00 0.00 O ATOM 178 CB THR A 13 -6.148 -2.347 -0.535 1.00 0.00 C ATOM 179 OG1 THR A 13 -6.309 -3.741 -0.782 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.389 -1.644 -1.111 1.00 0.00 C ATOM 0 H THR A 13 -3.310 -2.094 0.351 1.00 0.00 H new ATOM 0 HA THR A 13 -4.873 -2.071 -2.197 1.00 0.00 H new ATOM 0 HB THR A 13 -6.088 -2.114 0.528 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.709 -3.872 -1.667 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.286 -2.048 -0.642 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.326 -0.574 -0.913 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.435 -1.811 -2.187 1.00 0.00 H new ATOM 188 N ALA A 14 -3.967 0.337 -1.975 1.00 0.00 N ATOM 189 CA ALA A 14 -3.678 1.795 -1.929 1.00 0.00 C ATOM 190 C ALA A 14 -3.746 2.373 -3.359 1.00 0.00 C ATOM 191 O ALA A 14 -2.762 2.632 -4.053 1.00 0.00 O ATOM 192 CB ALA A 14 -2.336 2.078 -1.226 1.00 0.00 C ATOM 193 OXT ALA A 14 -5.040 2.568 -3.774 1.00 0.00 O ATOM 0 H ALA A 14 -3.697 -0.111 -2.851 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.435 2.301 -1.329 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.154 3.153 -1.209 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.374 1.700 -0.204 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.530 1.582 -1.767 1.00 0.00 H new TER 200 ALA A 14