USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 11 DAB HD2 : A 11 DAB ND : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 DAB HD1 : 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 Single : A 6 SER OG : rot 15:sc= 0.674 USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= 0.409 (180deg=0.383) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 44:sc= 0.218 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 8.912 5.893 -4.121 1.00 0.00 C HETATM 2 O ACE A 1 8.873 4.921 -3.363 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.226 6.338 -4.752 1.00 0.00 C HETATM 0 H1 ACE A 1 10.143 6.291 -5.838 1.00 0.00 H new HETATM 0 H2 ACE A 1 10.447 7.362 -4.449 1.00 0.00 H new HETATM 0 H3 ACE A 1 11.030 5.680 -4.421 1.00 0.00 H new ATOM 7 N ILE A 2 7.837 6.617 -4.458 1.00 0.00 N ATOM 8 CA ILE A 2 6.466 6.327 -3.946 1.00 0.00 C ATOM 9 C ILE A 2 5.783 5.368 -4.968 1.00 0.00 C ATOM 10 O ILE A 2 5.487 5.772 -6.098 1.00 0.00 O ATOM 11 CB ILE A 2 5.633 7.626 -3.634 1.00 0.00 C ATOM 12 CG1 ILE A 2 6.356 8.694 -2.752 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.242 7.313 -3.028 1.00 0.00 C ATOM 14 CD1 ILE A 2 6.831 8.249 -1.356 1.00 0.00 C ATOM 0 H ILE A 2 7.878 7.418 -5.088 1.00 0.00 H new ATOM 0 HA ILE A 2 6.525 5.836 -2.974 1.00 0.00 H new ATOM 0 HB ILE A 2 5.511 8.073 -4.620 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.223 9.057 -3.304 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.681 9.541 -2.625 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.712 8.245 -2.833 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.667 6.709 -3.730 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.367 6.765 -2.094 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.315 9.086 -0.852 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.974 7.918 -0.769 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.540 7.428 -1.458 1.00 0.00 H new ATOM 26 N TRP A 3 5.520 4.111 -4.552 1.00 0.00 N ATOM 27 CA TRP A 3 4.902 3.076 -5.442 1.00 0.00 C ATOM 28 C TRP A 3 3.442 2.637 -5.069 1.00 0.00 C ATOM 29 O TRP A 3 3.045 1.499 -5.346 1.00 0.00 O ATOM 30 CB TRP A 3 5.881 1.863 -5.530 1.00 0.00 C ATOM 31 CG TRP A 3 7.339 2.168 -5.928 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.766 2.789 -7.118 1.00 0.00 C ATOM 33 CD2 TRP A 3 8.472 2.052 -5.146 1.00 0.00 C ATOM 34 NE1 TRP A 3 9.156 3.019 -7.122 1.00 0.00 N ATOM 35 CE2 TRP A 3 9.573 2.557 -5.883 1.00 0.00 C ATOM 36 CE3 TRP A 3 8.636 1.640 -3.802 1.00 0.00 C ATOM 37 CZ2 TRP A 3 10.855 2.624 -5.285 1.00 0.00 C ATOM 38 CZ3 TRP A 3 9.910 1.703 -3.237 1.00 0.00 C ATOM 39 CH2 TRP A 3 11.005 2.181 -3.969 1.00 0.00 C ATOM 0 H TRP A 3 5.722 3.778 -3.609 1.00 0.00 H new ATOM 0 HA TRP A 3 4.764 3.538 -6.420 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.892 1.365 -4.560 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.475 1.152 -6.249 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.107 3.057 -7.930 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.723 3.430 -7.864 1.00 0.00 H new ATOM 0 HE3 TRP A 3 7.794 1.285 -3.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 11.700 3.010 -5.836 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 10.055 1.378 -2.217 1.00 0.00 H new ATOM 0 HH2 TRP A 3 11.981 2.207 -3.508 1.00 0.00 H new ATOM 50 N GLY A 4 2.629 3.542 -4.490 1.00 0.00 N ATOM 51 CA GLY A 4 1.222 3.248 -4.107 1.00 0.00 C ATOM 52 C GLY A 4 1.066 2.878 -2.621 1.00 0.00 C ATOM 53 O GLY A 4 1.554 1.823 -2.202 1.00 0.00 O ATOM 0 H GLY A 4 2.921 4.495 -4.273 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.603 4.118 -4.326 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.848 2.428 -4.721 1.00 0.00 H new ATOM 57 N ASP A 5 0.378 3.737 -1.843 1.00 0.00 N ATOM 58 CA ASP A 5 0.156 3.505 -0.385 1.00 0.00 C ATOM 59 C ASP A 5 -1.358 3.609 -0.050 1.00 0.00 C ATOM 60 O ASP A 5 -1.893 4.682 0.244 1.00 0.00 O ATOM 61 CB ASP A 5 1.035 4.438 0.499 1.00 0.00 C ATOM 62 CG ASP A 5 2.526 4.049 0.500 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.948 3.228 1.319 1.00 0.00 O ATOM 0 H ASP A 5 -0.037 4.601 -2.192 1.00 0.00 H new ATOM 0 HA ASP A 5 0.478 2.491 -0.146 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.934 5.464 0.144 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.660 4.416 1.522 1.00 0.00 H new ATOM 68 N SER A 6 -2.031 2.452 -0.137 1.00 0.00 N ATOM 69 CA SER A 6 -3.470 2.275 0.170 1.00 0.00 C ATOM 70 C SER A 6 -3.580 0.749 0.441 1.00 0.00 C ATOM 71 O SER A 6 -3.873 -0.039 -0.466 1.00 0.00 O ATOM 72 CB SER A 6 -4.407 2.772 -0.958 1.00 0.00 C ATOM 73 OG SER A 6 -4.410 4.193 -1.031 1.00 0.00 O ATOM 0 H SER A 6 -1.582 1.585 -0.431 1.00 0.00 H new ATOM 0 HA SER A 6 -3.798 2.878 1.017 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.085 2.356 -1.913 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.420 2.412 -0.779 1.00 0.00 H new ATOM 0 HG SER A 6 -3.648 4.548 -0.527 1.00 0.00 H new ATOM 79 N GLY A 7 -3.309 0.339 1.697 1.00 0.00 N ATOM 80 CA GLY A 7 -3.293 -1.100 2.079 1.00 0.00 C ATOM 81 C GLY A 7 -1.830 -1.605 2.093 1.00 0.00 C ATOM 82 O GLY A 7 -1.280 -1.889 3.158 1.00 0.00 O ATOM 0 H GLY A 7 -3.098 0.976 2.465 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.746 -1.233 3.061 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.885 -1.683 1.373 1.00 0.00 H new ATOM 86 N LYS A 8 -1.213 -1.696 0.895 1.00 0.00 N ATOM 87 CA LYS A 8 0.200 -2.106 0.713 1.00 0.00 C ATOM 88 C LYS A 8 1.122 -0.924 1.158 1.00 0.00 C ATOM 89 O LYS A 8 1.098 0.146 0.541 1.00 0.00 O ATOM 90 CB LYS A 8 0.391 -2.459 -0.789 1.00 0.00 C ATOM 91 CG LYS A 8 1.786 -3.019 -1.159 1.00 0.00 C ATOM 92 CD LYS A 8 2.151 -2.926 -2.657 1.00 0.00 C ATOM 93 CE LYS A 8 2.444 -1.490 -3.147 1.00 0.00 C ATOM 94 NZ LYS A 8 2.876 -1.484 -4.559 1.00 0.00 N ATOM 0 H LYS A 8 -1.686 -1.485 0.016 1.00 0.00 H new ATOM 0 HA LYS A 8 0.460 -2.976 1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.365 -3.191 -1.073 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.207 -1.564 -1.383 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.540 -2.483 -0.583 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.834 -4.064 -0.853 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.026 -3.548 -2.846 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.332 -3.339 -3.246 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.551 -0.876 -3.035 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.219 -1.042 -2.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.951 -0.503 -4.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.802 -1.950 -4.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.179 -1.995 -5.137 1.00 0.00 H new ATOM 108 N LEU A 9 1.928 -1.133 2.215 1.00 0.00 N ATOM 109 CA LEU A 9 2.828 -0.079 2.759 1.00 0.00 C ATOM 110 C LEU A 9 4.322 -0.408 2.479 1.00 0.00 C ATOM 111 O LEU A 9 5.014 -1.039 3.283 1.00 0.00 O ATOM 112 CB LEU A 9 2.530 0.162 4.269 1.00 0.00 C ATOM 113 CG LEU A 9 1.118 0.705 4.643 1.00 0.00 C ATOM 114 CD1 LEU A 9 0.949 0.752 6.174 1.00 0.00 C ATOM 115 CD2 LEU A 9 0.811 2.093 4.042 1.00 0.00 C ATOM 0 H LEU A 9 1.980 -2.020 2.715 1.00 0.00 H new ATOM 0 HA LEU A 9 2.626 0.858 2.240 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.679 -0.780 4.796 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.272 0.862 4.651 1.00 0.00 H new ATOM 0 HG LEU A 9 0.402 0.008 4.207 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.042 1.133 6.419 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.063 -0.252 6.584 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.706 1.408 6.604 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.188 2.407 4.344 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.543 2.816 4.402 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.861 2.038 2.955 1.00 0.00 H new ATOM 127 N ILE A 10 4.791 0.032 1.300 1.00 0.00 N ATOM 128 CA ILE A 10 6.200 -0.134 0.842 1.00 0.00 C ATOM 129 C ILE A 10 6.430 1.069 -0.124 1.00 0.00 C ATOM 130 O ILE A 10 6.215 0.957 -1.335 1.00 0.00 O ATOM 131 CB ILE A 10 6.534 -1.586 0.326 1.00 0.00 C ATOM 132 CG1 ILE A 10 8.055 -1.899 0.236 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.778 -2.081 -0.934 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.846 -1.250 -0.911 1.00 0.00 C ATOM 0 H ILE A 10 4.204 0.520 0.623 1.00 0.00 H new ATOM 0 HA ILE A 10 6.936 -0.086 1.645 1.00 0.00 H new ATOM 0 HB ILE A 10 6.118 -2.184 1.137 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.517 -1.597 1.176 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.172 -2.980 0.156 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.102 -3.092 -1.179 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.706 -2.081 -0.738 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.994 -1.418 -1.772 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.891 -1.555 -0.851 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.429 -1.569 -1.866 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.780 -0.165 -0.830 1.00 0.00 H new HETATM 146 N DAB A 11 6.829 2.236 0.431 1.00 0.00 N HETATM 147 CA DAB A 11 7.053 3.489 -0.356 1.00 0.00 C HETATM 148 C DAB A 11 8.389 4.204 0.046 1.00 0.00 C HETATM 149 O DAB A 11 8.390 5.396 0.374 1.00 0.00 O HETATM 150 CB DAB A 11 5.797 4.398 -0.169 1.00 0.00 C HETATM 151 CG DAB A 11 4.530 3.920 -0.915 1.00 0.00 C HETATM 152 ND DAB A 11 3.284 4.575 -0.472 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.661 4.098 -1.982 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.428 2.843 -0.782 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.571 4.465 0.895 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.042 5.405 -0.507 1.00 0.00 H new HETATM 0 HA DAB A 11 7.172 3.254 -1.414 1.00 0.00 H new HETATM 0 H DAB A 11 7.511 1.945 1.131 1.00 0.00 H new ATOM 160 N THR A 12 9.542 3.496 -0.012 1.00 0.00 N ATOM 161 CA THR A 12 10.874 4.087 0.337 1.00 0.00 C ATOM 162 C THR A 12 11.372 5.030 -0.803 1.00 0.00 C ATOM 163 O THR A 12 11.444 4.620 -1.965 1.00 0.00 O ATOM 164 CB THR A 12 11.962 3.065 0.818 1.00 0.00 C ATOM 165 OG1 THR A 12 12.961 3.788 1.529 1.00 0.00 O ATOM 166 CG2 THR A 12 12.713 2.220 -0.237 1.00 0.00 C ATOM 0 H THR A 12 9.586 2.517 -0.295 1.00 0.00 H new ATOM 0 HA THR A 12 10.705 4.688 1.230 1.00 0.00 H new ATOM 0 HB THR A 12 11.381 2.344 1.394 1.00 0.00 H new ATOM 0 HG1 THR A 12 13.653 3.168 1.842 1.00 0.00 H new ATOM 0 HG21 THR A 12 13.428 1.567 0.262 1.00 0.00 H new ATOM 0 HG22 THR A 12 11.998 1.616 -0.795 1.00 0.00 H new ATOM 0 HG23 THR A 12 13.243 2.881 -0.923 1.00 0.00 H new ATOM 174 N THR A 13 11.735 6.279 -0.457 1.00 0.00 N ATOM 175 CA THR A 13 12.218 7.286 -1.447 1.00 0.00 C ATOM 176 C THR A 13 13.689 6.990 -1.875 1.00 0.00 C ATOM 177 O THR A 13 14.642 7.351 -1.176 1.00 0.00 O ATOM 178 CB THR A 13 12.033 8.745 -0.928 1.00 0.00 C ATOM 179 OG1 THR A 13 12.711 8.943 0.310 1.00 0.00 O ATOM 180 CG2 THR A 13 10.567 9.182 -0.757 1.00 0.00 C ATOM 0 H THR A 13 11.706 6.625 0.502 1.00 0.00 H new ATOM 0 HA THR A 13 11.599 7.198 -2.340 1.00 0.00 H new ATOM 0 HB THR A 13 12.467 9.366 -1.712 1.00 0.00 H new ATOM 0 HG1 THR A 13 13.602 8.539 0.263 1.00 0.00 H new ATOM 0 HG21 THR A 13 10.534 10.209 -0.393 1.00 0.00 H new ATOM 0 HG22 THR A 13 10.055 9.121 -1.717 1.00 0.00 H new ATOM 0 HG23 THR A 13 10.073 8.526 -0.040 1.00 0.00 H new ATOM 188 N ALA A 14 13.843 6.315 -3.029 1.00 0.00 N ATOM 189 CA ALA A 14 15.162 5.936 -3.587 1.00 0.00 C ATOM 190 C ALA A 14 15.096 5.951 -5.130 1.00 0.00 C ATOM 191 O ALA A 14 15.767 6.716 -5.821 1.00 0.00 O ATOM 192 CB ALA A 14 15.608 4.566 -3.035 1.00 0.00 C ATOM 193 OXT ALA A 14 14.217 5.028 -5.647 1.00 0.00 O ATOM 0 H ALA A 14 13.057 6.015 -3.605 1.00 0.00 H new ATOM 0 HA ALA A 14 15.914 6.662 -3.278 1.00 0.00 H new ATOM 0 HB1 ALA A 14 16.579 4.303 -3.455 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.685 4.619 -1.949 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.876 3.807 -3.310 1.00 0.00 H new TER 200 ALA A 14