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 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 -6.498 3.910 -1.803 1.00 0.00 C HETATM 2 O ACE A 1 -5.895 4.669 -2.564 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.925 4.223 -1.368 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.586 3.415 -1.682 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.961 4.321 -0.283 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.249 5.157 -1.828 1.00 0.00 H new ATOM 7 N ILE A 2 -5.982 2.774 -1.312 1.00 0.00 N ATOM 8 CA ILE A 2 -4.601 2.304 -1.633 1.00 0.00 C ATOM 9 C ILE A 2 -4.729 1.374 -2.876 1.00 0.00 C ATOM 10 O ILE A 2 -5.159 0.222 -2.756 1.00 0.00 O ATOM 11 CB ILE A 2 -3.893 1.593 -0.420 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.978 2.327 0.953 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.423 1.207 -0.741 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.319 3.713 1.052 1.00 0.00 C ATOM 0 H ILE A 2 -6.493 2.152 -0.686 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.955 3.155 -1.850 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.487 0.688 -0.290 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.031 2.434 1.214 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.526 1.684 1.708 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.977 0.720 0.126 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.403 0.525 -1.591 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.856 2.105 -0.984 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.453 4.108 2.059 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.254 3.626 0.835 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.782 4.388 0.333 1.00 0.00 H new ATOM 26 N TRP A 3 -4.347 1.885 -4.059 1.00 0.00 N ATOM 27 CA TRP A 3 -4.429 1.114 -5.331 1.00 0.00 C ATOM 28 C TRP A 3 -2.990 0.744 -5.775 1.00 0.00 C ATOM 29 O TRP A 3 -2.300 1.534 -6.428 1.00 0.00 O ATOM 30 CB TRP A 3 -5.239 1.902 -6.401 1.00 0.00 C ATOM 31 CG TRP A 3 -6.727 2.090 -6.054 1.00 0.00 C ATOM 32 CD1 TRP A 3 -7.305 3.255 -5.505 1.00 0.00 C ATOM 33 CD2 TRP A 3 -7.749 1.157 -6.100 1.00 0.00 C ATOM 34 NE1 TRP A 3 -8.667 3.074 -5.205 1.00 0.00 N ATOM 35 CE2 TRP A 3 -8.921 1.763 -5.578 1.00 0.00 C ATOM 36 CE3 TRP A 3 -7.764 -0.201 -6.508 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -10.114 1.013 -5.458 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -8.954 -0.919 -6.385 1.00 0.00 C ATOM 39 CH2 TRP A 3 -10.111 -0.323 -5.867 1.00 0.00 C ATOM 0 H TRP A 3 -3.977 2.829 -4.170 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.977 0.183 -5.189 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.782 2.882 -6.537 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.163 1.380 -7.355 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.766 4.175 -5.336 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -9.317 3.751 -4.805 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.875 -0.669 -6.905 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -11.010 1.464 -5.058 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.984 -1.953 -6.695 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -11.016 -0.906 -5.782 1.00 0.00 H new ATOM 50 N GLY A 4 -2.546 -0.466 -5.388 1.00 0.00 N ATOM 51 CA GLY A 4 -1.193 -0.969 -5.712 1.00 0.00 C ATOM 52 C GLY A 4 -0.195 -0.702 -4.571 1.00 0.00 C ATOM 53 O GLY A 4 -0.048 -1.536 -3.673 1.00 0.00 O ATOM 0 H GLY A 4 -3.109 -1.121 -4.845 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.241 -2.040 -5.910 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.837 -0.492 -6.625 1.00 0.00 H new HETATM 57 N DAB A 5 0.485 0.458 -4.626 1.00 0.00 N HETATM 58 CA DAB A 5 1.479 0.861 -3.597 1.00 0.00 C HETATM 59 C DAB A 5 1.451 2.401 -3.411 1.00 0.00 C HETATM 60 O DAB A 5 1.604 3.159 -4.374 1.00 0.00 O HETATM 61 CB DAB A 5 2.904 0.354 -3.974 1.00 0.00 C HETATM 62 CG DAB A 5 3.954 0.346 -2.827 1.00 0.00 C HETATM 63 ND DAB A 5 3.585 -0.486 -1.657 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.904 -0.011 -3.225 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.114 1.371 -2.491 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.815 -0.660 -4.365 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.286 0.975 -4.784 1.00 0.00 H new HETATM 0 HA DAB A 5 1.214 0.398 -2.646 1.00 0.00 H new HETATM 0 H DAB A 5 -0.087 1.166 -5.088 1.00 0.00 H new ATOM 71 N SER A 6 1.273 2.844 -2.154 1.00 0.00 N ATOM 72 CA SER A 6 1.239 4.289 -1.801 1.00 0.00 C ATOM 73 C SER A 6 2.454 4.590 -0.875 1.00 0.00 C ATOM 74 O SER A 6 2.341 4.560 0.356 1.00 0.00 O ATOM 75 CB SER A 6 -0.124 4.643 -1.165 1.00 0.00 C ATOM 76 OG SER A 6 -1.187 4.483 -2.099 1.00 0.00 O ATOM 0 H SER A 6 1.149 2.223 -1.355 1.00 0.00 H new ATOM 0 HA SER A 6 1.330 4.920 -2.685 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.300 4.006 -0.298 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.104 5.672 -0.806 1.00 0.00 H new ATOM 0 HG SER A 6 -2.037 4.712 -1.669 1.00 0.00 H new ATOM 82 N GLY A 7 3.624 4.862 -1.483 1.00 0.00 N ATOM 83 CA GLY A 7 4.868 5.159 -0.739 1.00 0.00 C ATOM 84 C GLY A 7 5.819 3.952 -0.714 1.00 0.00 C ATOM 85 O GLY A 7 6.641 3.793 -1.621 1.00 0.00 O ATOM 0 H GLY A 7 3.736 4.883 -2.497 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.372 6.010 -1.198 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.621 5.448 0.282 1.00 0.00 H new ATOM 89 N LYS A 8 5.704 3.123 0.340 1.00 0.00 N ATOM 90 CA LYS A 8 6.558 1.911 0.513 1.00 0.00 C ATOM 91 C LYS A 8 5.913 0.878 1.488 1.00 0.00 C ATOM 92 O LYS A 8 5.559 -0.218 1.043 1.00 0.00 O ATOM 93 CB LYS A 8 8.031 2.282 0.890 1.00 0.00 C ATOM 94 CG LYS A 8 9.060 1.126 0.927 1.00 0.00 C ATOM 95 CD LYS A 8 9.334 0.460 -0.438 1.00 0.00 C ATOM 96 CE LYS A 8 10.410 -0.638 -0.355 1.00 0.00 C ATOM 97 NZ LYS A 8 10.634 -1.259 -1.678 1.00 0.00 N ATOM 0 H LYS A 8 5.029 3.263 1.092 1.00 0.00 H new ATOM 0 HA LYS A 8 6.615 1.412 -0.454 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.385 3.028 0.178 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.020 2.757 1.871 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.000 1.508 1.324 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.706 0.365 1.622 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.409 0.029 -0.820 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.650 1.220 -1.152 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.343 -0.211 0.013 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.103 -1.400 0.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.363 -1.996 -1.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.748 -1.685 -2.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.949 -0.533 -2.353 1.00 0.00 H new ATOM 111 N LEU A 9 5.774 1.198 2.797 1.00 0.00 N ATOM 112 CA LEU A 9 5.188 0.273 3.815 1.00 0.00 C ATOM 113 C LEU A 9 3.709 -0.172 3.603 1.00 0.00 C ATOM 114 O LEU A 9 3.392 -1.336 3.864 1.00 0.00 O ATOM 115 CB LEU A 9 5.536 0.750 5.261 1.00 0.00 C ATOM 116 CG LEU A 9 4.850 1.971 5.951 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.830 3.267 5.119 1.00 0.00 C ATOM 118 CD2 LEU A 9 3.454 1.661 6.525 1.00 0.00 C ATOM 0 H LEU A 9 6.061 2.098 3.182 1.00 0.00 H new ATOM 0 HA LEU A 9 5.687 -0.682 3.652 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.370 -0.106 5.915 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.607 0.954 5.268 1.00 0.00 H new ATOM 0 HG LEU A 9 5.513 2.167 6.794 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.333 4.055 5.685 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.852 3.571 4.895 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.291 3.093 4.188 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.043 2.558 6.988 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.795 1.333 5.721 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.535 0.872 7.273 1.00 0.00 H new ATOM 130 N ILE A 10 2.823 0.730 3.131 1.00 0.00 N ATOM 131 CA ILE A 10 1.392 0.408 2.859 1.00 0.00 C ATOM 132 C ILE A 10 1.306 -0.025 1.360 1.00 0.00 C ATOM 133 O ILE A 10 1.282 0.810 0.448 1.00 0.00 O ATOM 134 CB ILE A 10 0.434 1.555 3.344 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.076 1.201 3.238 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.672 2.939 2.689 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.557 0.015 4.091 1.00 0.00 C ATOM 0 H ILE A 10 3.070 1.698 2.926 1.00 0.00 H new ATOM 0 HA ILE A 10 1.022 -0.432 3.447 1.00 0.00 H new ATOM 0 HB ILE A 10 0.708 1.640 4.396 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.655 2.081 3.518 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.305 0.987 2.194 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.040 3.659 3.092 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.687 3.273 2.903 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.537 2.859 1.610 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.625 -0.136 3.934 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.016 -0.886 3.800 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.371 0.225 5.144 1.00 0.00 H new ATOM 149 N ASP A 11 1.290 -1.353 1.133 1.00 0.00 N ATOM 150 CA ASP A 11 1.261 -1.953 -0.226 1.00 0.00 C ATOM 151 C ASP A 11 0.117 -3.006 -0.350 1.00 0.00 C ATOM 152 O ASP A 11 0.351 -4.215 -0.258 1.00 0.00 O ATOM 153 CB ASP A 11 2.704 -2.491 -0.548 1.00 0.00 C ATOM 154 CG ASP A 11 3.414 -1.816 -1.737 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.762 -2.489 -2.710 1.00 0.00 O ATOM 0 H ASP A 11 1.297 -2.044 1.883 1.00 0.00 H new ATOM 0 HA ASP A 11 1.016 -1.213 -0.987 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.325 -2.369 0.340 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.638 -3.561 -0.747 1.00 0.00 H new ATOM 160 N THR A 12 -1.128 -2.527 -0.553 1.00 0.00 N ATOM 161 CA THR A 12 -2.331 -3.391 -0.728 1.00 0.00 C ATOM 162 C THR A 12 -3.029 -3.020 -2.077 1.00 0.00 C ATOM 163 O THR A 12 -3.116 -1.847 -2.459 1.00 0.00 O ATOM 164 CB THR A 12 -3.260 -3.351 0.524 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.288 -4.325 0.381 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.942 -2.011 0.853 1.00 0.00 C ATOM 0 H THR A 12 -1.336 -1.530 -0.601 1.00 0.00 H new ATOM 0 HA THR A 12 -2.038 -4.438 -0.799 1.00 0.00 H new ATOM 0 HB THR A 12 -2.577 -3.544 1.351 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.872 -4.302 1.168 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.557 -2.125 1.745 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.182 -1.250 1.031 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.570 -1.707 0.016 1.00 0.00 H new ATOM 174 N THR A 13 -3.549 -4.040 -2.784 1.00 0.00 N ATOM 175 CA THR A 13 -4.239 -3.861 -4.099 1.00 0.00 C ATOM 176 C THR A 13 -5.605 -3.103 -4.046 1.00 0.00 C ATOM 177 O THR A 13 -5.806 -2.193 -4.854 1.00 0.00 O ATOM 178 CB THR A 13 -4.367 -5.208 -4.875 1.00 0.00 C ATOM 179 OG1 THR A 13 -5.092 -6.172 -4.116 1.00 0.00 O ATOM 180 CG2 THR A 13 -3.029 -5.835 -5.304 1.00 0.00 C ATOM 0 H THR A 13 -3.509 -5.010 -2.472 1.00 0.00 H new ATOM 0 HA THR A 13 -3.578 -3.195 -4.654 1.00 0.00 H new ATOM 0 HB THR A 13 -4.904 -4.941 -5.785 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.159 -7.006 -4.626 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.218 -6.767 -5.836 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.497 -5.145 -5.959 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.423 -6.038 -4.421 1.00 0.00 H new ATOM 188 N ALA A 14 -6.527 -3.462 -3.128 1.00 0.00 N ATOM 189 CA ALA A 14 -7.850 -2.802 -3.010 1.00 0.00 C ATOM 190 C ALA A 14 -7.769 -1.469 -2.228 1.00 0.00 C ATOM 191 O ALA A 14 -7.380 -1.393 -1.055 1.00 0.00 O ATOM 192 CB ALA A 14 -8.831 -3.781 -2.342 1.00 0.00 C ATOM 193 OXT ALA A 14 -8.175 -0.400 -3.008 1.00 0.00 O ATOM 0 H ALA A 14 -6.380 -4.211 -2.452 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.206 -2.547 -4.008 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.809 -3.309 -2.248 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.919 -4.680 -2.951 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.461 -4.048 -1.352 1.00 0.00 H new TER 200 ALA A 14