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 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -169:sc= 0.113 (180deg=0.0847) USER MOD Single : A 12 THR OG1 : rot 63:sc= 0.829 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 4.859 -5.649 -4.685 1.00 0.00 C HETATM 2 O ACE A 1 4.577 -5.110 -3.612 1.00 0.00 O HETATM 3 CH3 ACE A 1 5.505 -7.030 -4.705 1.00 0.00 C HETATM 0 H1 ACE A 1 4.862 -7.725 -5.246 1.00 0.00 H new HETATM 0 H2 ACE A 1 6.474 -6.971 -5.201 1.00 0.00 H new HETATM 0 H3 ACE A 1 5.641 -7.383 -3.683 1.00 0.00 H new ATOM 7 N ILE A 2 4.631 -5.102 -5.887 1.00 0.00 N ATOM 8 CA ILE A 2 4.004 -3.758 -6.066 1.00 0.00 C ATOM 9 C ILE A 2 2.544 -4.006 -6.554 1.00 0.00 C ATOM 10 O ILE A 2 2.308 -4.327 -7.724 1.00 0.00 O ATOM 11 CB ILE A 2 4.846 -2.815 -7.003 1.00 0.00 C ATOM 12 CG1 ILE A 2 6.343 -2.633 -6.599 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.193 -1.421 -7.196 1.00 0.00 C ATOM 14 CD1 ILE A 2 6.631 -2.060 -5.199 1.00 0.00 C ATOM 0 H ILE A 2 4.869 -5.564 -6.765 1.00 0.00 H new ATOM 0 HA ILE A 2 3.982 -3.209 -5.124 1.00 0.00 H new ATOM 0 HB ILE A 2 4.842 -3.355 -7.950 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.833 -3.604 -6.674 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.814 -1.981 -7.334 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.818 -0.814 -7.851 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.206 -1.540 -7.644 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.095 -0.928 -6.229 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.708 -1.987 -5.050 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.185 -1.069 -5.112 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.204 -2.718 -4.442 1.00 0.00 H new ATOM 26 N TRP A 3 1.579 -3.848 -5.633 1.00 0.00 N ATOM 27 CA TRP A 3 0.129 -4.040 -5.914 1.00 0.00 C ATOM 28 C TRP A 3 -0.627 -2.992 -5.048 1.00 0.00 C ATOM 29 O TRP A 3 -0.916 -3.233 -3.872 1.00 0.00 O ATOM 30 CB TRP A 3 -0.318 -5.523 -5.729 1.00 0.00 C ATOM 31 CG TRP A 3 -0.168 -6.180 -4.342 1.00 0.00 C ATOM 32 CD1 TRP A 3 1.047 -6.541 -3.718 1.00 0.00 C ATOM 33 CD2 TRP A 3 -1.162 -6.578 -3.464 1.00 0.00 C ATOM 34 NE1 TRP A 3 0.839 -7.139 -2.463 1.00 0.00 N ATOM 35 CE2 TRP A 3 -0.540 -7.157 -2.328 1.00 0.00 C ATOM 36 CE3 TRP A 3 -2.577 -6.508 -3.548 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -1.328 -7.671 -1.272 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -3.333 -7.023 -2.495 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.718 -7.599 -1.376 1.00 0.00 C ATOM 0 H TRP A 3 1.773 -3.583 -4.667 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.115 -3.861 -6.961 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.368 -5.588 -6.012 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.243 -6.127 -6.442 1.00 0.00 H new ATOM 0 HD1 TRP A 3 2.021 -6.377 -4.154 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.540 -7.480 -1.805 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.058 -6.066 -4.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.863 -8.111 -0.402 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.411 -6.977 -2.543 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -3.330 -7.995 -0.579 1.00 0.00 H new ATOM 50 N GLY A 4 -0.911 -1.809 -5.633 1.00 0.00 N ATOM 51 CA GLY A 4 -1.583 -0.694 -4.911 1.00 0.00 C ATOM 52 C GLY A 4 -0.658 -0.073 -3.840 1.00 0.00 C ATOM 53 O GLY A 4 -0.933 -0.218 -2.645 1.00 0.00 O ATOM 0 H GLY A 4 -0.687 -1.596 -6.605 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.883 0.074 -5.624 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.493 -1.062 -4.438 1.00 0.00 H new HETATM 57 N DAB A 5 0.418 0.611 -4.282 1.00 0.00 N HETATM 58 CA DAB A 5 1.436 1.195 -3.368 1.00 0.00 C HETATM 59 C DAB A 5 1.433 2.744 -3.317 1.00 0.00 C HETATM 60 O DAB A 5 1.502 3.416 -4.351 1.00 0.00 O HETATM 61 CB DAB A 5 2.850 0.660 -3.779 1.00 0.00 C HETATM 62 CG DAB A 5 3.905 0.576 -2.640 1.00 0.00 C HETATM 63 ND DAB A 5 3.550 -0.391 -1.570 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.867 0.295 -3.068 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.029 1.565 -2.198 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.729 -0.334 -4.209 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.245 1.302 -4.566 1.00 0.00 H new HETATM 0 HA DAB A 5 1.177 0.877 -2.358 1.00 0.00 H new ATOM 71 N SER A 6 1.377 3.285 -2.088 1.00 0.00 N ATOM 72 CA SER A 6 1.425 4.747 -1.829 1.00 0.00 C ATOM 73 C SER A 6 2.669 4.965 -0.916 1.00 0.00 C ATOM 74 O SER A 6 2.549 5.047 0.313 1.00 0.00 O ATOM 75 CB SER A 6 0.085 5.221 -1.224 1.00 0.00 C ATOM 76 OG SER A 6 0.103 6.625 -0.997 1.00 0.00 O ATOM 0 H SER A 6 1.297 2.725 -1.239 1.00 0.00 H new ATOM 0 HA SER A 6 1.539 5.350 -2.730 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.734 4.967 -1.898 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.101 4.698 -0.286 1.00 0.00 H new ATOM 0 HG SER A 6 -0.755 6.906 -0.615 1.00 0.00 H new ATOM 82 N GLY A 7 3.866 5.038 -1.532 1.00 0.00 N ATOM 83 CA GLY A 7 5.142 5.205 -0.802 1.00 0.00 C ATOM 84 C GLY A 7 5.932 3.883 -0.807 1.00 0.00 C ATOM 85 O GLY A 7 6.701 3.629 -1.739 1.00 0.00 O ATOM 0 H GLY A 7 3.977 4.983 -2.544 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.735 5.993 -1.266 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.945 5.516 0.224 1.00 0.00 H new ATOM 89 N LYS A 8 5.737 3.057 0.238 1.00 0.00 N ATOM 90 CA LYS A 8 6.425 1.735 0.366 1.00 0.00 C ATOM 91 C LYS A 8 5.740 0.769 1.383 1.00 0.00 C ATOM 92 O LYS A 8 5.393 -0.346 0.982 1.00 0.00 O ATOM 93 CB LYS A 8 7.964 1.857 0.611 1.00 0.00 C ATOM 94 CG LYS A 8 8.800 0.553 0.499 1.00 0.00 C ATOM 95 CD LYS A 8 9.204 0.072 -0.919 1.00 0.00 C ATOM 96 CE LYS A 8 8.116 -0.418 -1.900 1.00 0.00 C ATOM 97 NZ LYS A 8 7.295 -1.533 -1.377 1.00 0.00 N ATOM 0 H LYS A 8 5.110 3.272 1.013 1.00 0.00 H new ATOM 0 HA LYS A 8 6.309 1.270 -0.613 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.364 2.579 -0.101 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.117 2.273 1.607 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.713 0.690 1.079 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.236 -0.248 0.976 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.733 0.893 -1.403 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.921 -0.740 -0.796 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.461 0.417 -2.148 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.593 -0.735 -2.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.719 -1.930 -2.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.918 -2.273 -0.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.671 -1.181 -0.623 1.00 0.00 H new ATOM 111 N LEU A 9 5.573 1.140 2.674 1.00 0.00 N ATOM 112 CA LEU A 9 4.932 0.268 3.704 1.00 0.00 C ATOM 113 C LEU A 9 3.469 -0.198 3.412 1.00 0.00 C ATOM 114 O LEU A 9 3.146 -1.363 3.660 1.00 0.00 O ATOM 115 CB LEU A 9 5.123 0.864 5.132 1.00 0.00 C ATOM 116 CG LEU A 9 4.261 2.075 5.605 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.483 2.330 7.109 1.00 0.00 C ATOM 118 CD2 LEU A 9 4.514 3.380 4.825 1.00 0.00 C ATOM 0 H LEU A 9 5.874 2.045 3.036 1.00 0.00 H new ATOM 0 HA LEU A 9 5.475 -0.675 3.648 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.959 0.055 5.843 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.169 1.159 5.221 1.00 0.00 H new ATOM 0 HG LEU A 9 3.228 1.792 5.405 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.876 3.178 7.428 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.195 1.444 7.675 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.535 2.549 7.289 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.874 4.169 5.219 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.559 3.672 4.934 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.289 3.223 3.770 1.00 0.00 H new ATOM 130 N ILE A 10 2.611 0.699 2.886 1.00 0.00 N ATOM 131 CA ILE A 10 1.200 0.374 2.533 1.00 0.00 C ATOM 132 C ILE A 10 1.177 -0.135 1.055 1.00 0.00 C ATOM 133 O ILE A 10 1.120 0.659 0.113 1.00 0.00 O ATOM 134 CB ILE A 10 0.228 1.561 2.885 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.280 1.225 2.678 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.543 2.910 2.186 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.849 0.134 3.600 1.00 0.00 C ATOM 0 H ILE A 10 2.868 1.667 2.692 1.00 0.00 H new ATOM 0 HA ILE A 10 0.805 -0.439 3.142 1.00 0.00 H new ATOM 0 HB ILE A 10 0.422 1.693 3.949 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.860 2.136 2.822 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.426 0.914 1.644 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.185 3.659 2.497 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.544 3.239 2.465 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.491 2.780 1.105 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.904 -0.021 3.372 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.303 -0.796 3.443 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.744 0.445 4.639 1.00 0.00 H new ATOM 149 N ASP A 11 1.259 -1.467 0.876 1.00 0.00 N ATOM 150 CA ASP A 11 1.265 -2.123 -0.464 1.00 0.00 C ATOM 151 C ASP A 11 0.169 -3.234 -0.496 1.00 0.00 C ATOM 152 O ASP A 11 0.467 -4.430 -0.404 1.00 0.00 O ATOM 153 CB ASP A 11 2.724 -2.598 -0.797 1.00 0.00 C ATOM 154 CG ASP A 11 3.529 -1.718 -1.781 1.00 0.00 C ATOM 155 OD1 ASP A 11 4.085 -2.241 -2.747 1.00 0.00 O ATOM 0 H ASP A 11 1.323 -2.127 1.651 1.00 0.00 H new ATOM 0 HA ASP A 11 0.997 -1.433 -1.264 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.283 -2.664 0.137 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.669 -3.606 -1.208 1.00 0.00 H new ATOM 160 N THR A 12 -1.111 -2.822 -0.618 1.00 0.00 N ATOM 161 CA THR A 12 -2.279 -3.744 -0.676 1.00 0.00 C ATOM 162 C THR A 12 -3.408 -3.068 -1.514 1.00 0.00 C ATOM 163 O THR A 12 -3.672 -3.504 -2.639 1.00 0.00 O ATOM 164 CB THR A 12 -2.681 -4.346 0.713 1.00 0.00 C ATOM 165 OG1 THR A 12 -3.795 -5.217 0.552 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.016 -3.365 1.853 1.00 0.00 C ATOM 0 H THR A 12 -1.370 -1.837 -0.680 1.00 0.00 H new ATOM 0 HA THR A 12 -2.011 -4.657 -1.207 1.00 0.00 H new ATOM 0 HB THR A 12 -1.768 -4.848 1.032 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.543 -5.967 -0.026 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.275 -3.926 2.751 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.151 -2.734 2.056 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.859 -2.740 1.559 1.00 0.00 H new ATOM 174 N THR A 13 -4.056 -2.013 -0.983 1.00 0.00 N ATOM 175 CA THR A 13 -5.139 -1.263 -1.681 1.00 0.00 C ATOM 176 C THR A 13 -4.549 0.076 -2.227 1.00 0.00 C ATOM 177 O THR A 13 -4.492 0.252 -3.448 1.00 0.00 O ATOM 178 CB THR A 13 -6.388 -1.118 -0.753 1.00 0.00 C ATOM 179 OG1 THR A 13 -6.835 -2.401 -0.322 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.592 -0.431 -1.420 1.00 0.00 C ATOM 0 H THR A 13 -3.848 -1.649 -0.053 1.00 0.00 H new ATOM 0 HA THR A 13 -5.511 -1.808 -2.549 1.00 0.00 H new ATOM 0 HB THR A 13 -6.049 -0.495 0.074 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.617 -2.297 0.260 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.416 -0.370 -0.709 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.309 0.574 -1.735 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.905 -1.009 -2.289 1.00 0.00 H new ATOM 188 N ALA A 14 -4.132 1.011 -1.345 1.00 0.00 N ATOM 189 CA ALA A 14 -3.541 2.306 -1.752 1.00 0.00 C ATOM 190 C ALA A 14 -2.457 2.671 -0.717 1.00 0.00 C ATOM 191 O ALA A 14 -2.620 3.462 0.214 1.00 0.00 O ATOM 192 CB ALA A 14 -4.640 3.378 -1.897 1.00 0.00 C ATOM 193 OXT ALA A 14 -1.283 1.999 -0.942 1.00 0.00 O ATOM 0 H ALA A 14 -4.195 0.890 -0.334 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.070 2.240 -2.733 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.188 4.324 -2.197 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.358 3.063 -2.654 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.151 3.506 -0.943 1.00 0.00 H new TER 200 ALA A 14