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 92:sc= 0.725 USER MOD Single : A 13 THR OG1 : rot 43:sc= 0.268 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.334 10.013 0.492 1.00 0.00 C HETATM 2 O ACE A 1 8.481 10.462 1.259 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.814 10.090 0.852 1.00 0.00 C HETATM 0 H1 ACE A 1 11.230 9.084 0.897 1.00 0.00 H new HETATM 0 H2 ACE A 1 11.343 10.668 0.095 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.928 10.573 1.822 1.00 0.00 H new ATOM 7 N ILE A 2 9.052 9.409 -0.673 1.00 0.00 N ATOM 8 CA ILE A 2 7.661 9.249 -1.194 1.00 0.00 C ATOM 9 C ILE A 2 6.925 8.130 -0.382 1.00 0.00 C ATOM 10 O ILE A 2 7.257 6.947 -0.512 1.00 0.00 O ATOM 11 CB ILE A 2 7.631 8.986 -2.748 1.00 0.00 C ATOM 12 CG1 ILE A 2 8.465 9.974 -3.624 1.00 0.00 C ATOM 13 CG2 ILE A 2 6.190 8.891 -3.314 1.00 0.00 C ATOM 14 CD1 ILE A 2 8.102 11.468 -3.534 1.00 0.00 C ATOM 0 H ILE A 2 9.767 9.016 -1.286 1.00 0.00 H new ATOM 0 HA ILE A 2 7.125 10.187 -1.050 1.00 0.00 H new ATOM 0 HB ILE A 2 8.124 8.017 -2.827 1.00 0.00 H new ATOM 0 HG12 ILE A 2 9.515 9.864 -3.352 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.371 9.665 -4.665 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.232 8.709 -4.388 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.661 8.071 -2.828 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.662 9.826 -3.125 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.756 12.042 -4.191 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.066 11.610 -3.840 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.227 11.812 -2.507 1.00 0.00 H new ATOM 26 N TRP A 3 5.945 8.522 0.453 1.00 0.00 N ATOM 27 CA TRP A 3 5.153 7.574 1.284 1.00 0.00 C ATOM 28 C TRP A 3 3.652 7.941 1.128 1.00 0.00 C ATOM 29 O TRP A 3 3.141 8.858 1.780 1.00 0.00 O ATOM 30 CB TRP A 3 5.618 7.572 2.770 1.00 0.00 C ATOM 31 CG TRP A 3 6.715 6.544 3.068 1.00 0.00 C ATOM 32 CD1 TRP A 3 8.078 6.681 2.747 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.592 5.283 3.627 1.00 0.00 C ATOM 34 NE1 TRP A 3 8.821 5.545 3.110 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.879 4.688 3.649 1.00 0.00 C ATOM 36 CE3 TRP A 3 5.464 4.573 4.113 1.00 0.00 C ATOM 37 CZ2 TRP A 3 8.048 3.381 4.165 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.658 3.290 4.625 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.930 2.702 4.652 1.00 0.00 C ATOM 0 H TRP A 3 5.675 9.498 0.576 1.00 0.00 H new ATOM 0 HA TRP A 3 5.312 6.553 0.938 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.983 8.566 3.029 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.759 7.371 3.410 1.00 0.00 H new ATOM 0 HD1 TRP A 3 8.503 7.556 2.277 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.823 5.389 3.001 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.479 5.015 4.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.024 2.918 4.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 4.812 2.739 5.008 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.047 1.707 5.056 1.00 0.00 H new ATOM 50 N GLY A 4 2.965 7.201 0.248 1.00 0.00 N ATOM 51 CA GLY A 4 1.522 7.400 -0.021 1.00 0.00 C ATOM 52 C GLY A 4 0.955 6.150 -0.709 1.00 0.00 C ATOM 53 O GLY A 4 0.918 6.090 -1.940 1.00 0.00 O ATOM 0 H GLY A 4 3.385 6.449 -0.299 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.990 7.589 0.911 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.376 8.275 -0.654 1.00 0.00 H new ATOM 57 N ASP A 5 0.526 5.160 0.097 1.00 0.00 N ATOM 58 CA ASP A 5 -0.022 3.873 -0.416 1.00 0.00 C ATOM 59 C ASP A 5 -1.236 3.403 0.441 1.00 0.00 C ATOM 60 O ASP A 5 -1.280 3.597 1.661 1.00 0.00 O ATOM 61 CB ASP A 5 1.088 2.780 -0.419 1.00 0.00 C ATOM 62 CG ASP A 5 2.169 2.948 -1.507 1.00 0.00 C ATOM 63 OD1 ASP A 5 1.895 2.649 -2.673 1.00 0.00 O ATOM 0 H ASP A 5 0.546 5.221 1.115 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.367 4.033 -1.438 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.574 2.775 0.557 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.616 1.805 -0.545 1.00 0.00 H new ATOM 68 N SER A 6 -2.215 2.766 -0.230 1.00 0.00 N ATOM 69 CA SER A 6 -3.441 2.224 0.396 1.00 0.00 C ATOM 70 C SER A 6 -3.429 0.684 0.186 1.00 0.00 C ATOM 71 O SER A 6 -3.779 0.180 -0.887 1.00 0.00 O ATOM 72 CB SER A 6 -4.700 2.901 -0.193 1.00 0.00 C ATOM 73 OG SER A 6 -4.740 4.286 0.142 1.00 0.00 O ATOM 0 H SER A 6 -2.178 2.610 -1.237 1.00 0.00 H new ATOM 0 HA SER A 6 -3.466 2.436 1.465 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.706 2.785 -1.277 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.594 2.406 0.186 1.00 0.00 H new ATOM 0 HG SER A 6 -5.544 4.693 -0.243 1.00 0.00 H new ATOM 79 N GLY A 7 -3.005 -0.043 1.231 1.00 0.00 N ATOM 80 CA GLY A 7 -2.896 -1.522 1.209 1.00 0.00 C ATOM 81 C GLY A 7 -1.461 -1.929 1.581 1.00 0.00 C ATOM 82 O GLY A 7 -1.179 -2.204 2.751 1.00 0.00 O ATOM 0 H GLY A 7 -2.726 0.372 2.120 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.605 -1.961 1.911 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.150 -1.903 0.220 1.00 0.00 H new ATOM 86 N LYS A 8 -0.559 -1.948 0.581 1.00 0.00 N ATOM 87 CA LYS A 8 0.871 -2.285 0.774 1.00 0.00 C ATOM 88 C LYS A 8 1.633 -0.969 1.120 1.00 0.00 C ATOM 89 O LYS A 8 2.019 -0.214 0.222 1.00 0.00 O ATOM 90 CB LYS A 8 1.374 -3.008 -0.507 1.00 0.00 C ATOM 91 CG LYS A 8 2.837 -3.502 -0.440 1.00 0.00 C ATOM 92 CD LYS A 8 3.274 -4.265 -1.706 1.00 0.00 C ATOM 93 CE LYS A 8 4.747 -4.707 -1.645 1.00 0.00 C ATOM 94 NZ LYS A 8 5.134 -5.437 -2.870 1.00 0.00 N ATOM 0 H LYS A 8 -0.798 -1.730 -0.386 1.00 0.00 H new ATOM 0 HA LYS A 8 1.044 -2.971 1.603 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.726 -3.862 -0.704 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.273 -2.329 -1.354 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.497 -2.647 -0.292 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.956 -4.151 0.428 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.639 -5.142 -1.836 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.124 -3.631 -2.579 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.387 -3.834 -1.521 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.903 -5.343 -0.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.131 -5.724 -2.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.537 -6.282 -2.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.006 -4.820 -3.697 1.00 0.00 H new ATOM 108 N LEU A 9 1.852 -0.712 2.425 1.00 0.00 N ATOM 109 CA LEU A 9 2.537 0.520 2.907 1.00 0.00 C ATOM 110 C LEU A 9 4.085 0.349 2.960 1.00 0.00 C ATOM 111 O LEU A 9 4.682 0.134 4.018 1.00 0.00 O ATOM 112 CB LEU A 9 1.922 0.990 4.264 1.00 0.00 C ATOM 113 CG LEU A 9 0.622 1.846 4.204 1.00 0.00 C ATOM 114 CD1 LEU A 9 -0.616 1.075 3.712 1.00 0.00 C ATOM 115 CD2 LEU A 9 0.320 2.467 5.580 1.00 0.00 C ATOM 0 H LEU A 9 1.565 -1.342 3.174 1.00 0.00 H new ATOM 0 HA LEU A 9 2.362 1.315 2.183 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.715 0.104 4.864 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.680 1.565 4.796 1.00 0.00 H new ATOM 0 HG LEU A 9 0.821 2.624 3.467 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.478 1.741 3.699 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.434 0.698 2.706 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.814 0.239 4.382 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.592 3.061 5.519 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.187 1.674 6.316 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.150 3.106 5.881 1.00 0.00 H new ATOM 127 N ILE A 10 4.710 0.452 1.775 1.00 0.00 N ATOM 128 CA ILE A 10 6.185 0.366 1.590 1.00 0.00 C ATOM 129 C ILE A 10 6.541 0.954 0.184 1.00 0.00 C ATOM 130 O ILE A 10 6.966 0.229 -0.720 1.00 0.00 O ATOM 131 CB ILE A 10 6.829 -1.029 1.958 1.00 0.00 C ATOM 132 CG1 ILE A 10 8.386 -1.052 1.937 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.288 -2.237 1.155 1.00 0.00 C ATOM 134 CD1 ILE A 10 9.061 -0.029 2.862 1.00 0.00 C ATOM 0 H ILE A 10 4.206 0.600 0.901 1.00 0.00 H new ATOM 0 HA ILE A 10 6.677 0.988 2.338 1.00 0.00 H new ATOM 0 HB ILE A 10 6.501 -1.148 2.991 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.724 -2.050 2.216 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.724 -0.875 0.916 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.793 -3.146 1.481 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.216 -2.336 1.325 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.474 -2.080 0.092 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.144 -0.122 2.778 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.759 0.978 2.573 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.760 -0.216 3.893 1.00 0.00 H new HETATM 146 N DAB A 11 6.370 2.284 0.006 1.00 0.00 N HETATM 147 CA DAB A 11 6.693 2.977 -1.281 1.00 0.00 C HETATM 148 C DAB A 11 8.206 3.350 -1.449 1.00 0.00 C HETATM 149 O DAB A 11 8.694 3.280 -2.581 1.00 0.00 O HETATM 150 CB DAB A 11 5.759 4.196 -1.559 1.00 0.00 C HETATM 151 CG DAB A 11 4.363 3.870 -2.137 1.00 0.00 C HETATM 152 ND DAB A 11 3.360 3.449 -1.135 1.00 0.00 N HETATM 0 HG3 DAB A 11 3.987 4.750 -2.659 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.468 3.079 -2.880 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.616 3.393 -0.149 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.624 4.744 -0.626 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.268 4.866 -2.251 1.00 0.00 H new HETATM 0 HA DAB A 11 6.491 2.232 -2.050 1.00 0.00 H new ATOM 160 N THR A 12 8.935 3.752 -0.383 1.00 0.00 N ATOM 161 CA THR A 12 10.373 4.105 -0.449 1.00 0.00 C ATOM 162 C THR A 12 11.079 3.310 0.688 1.00 0.00 C ATOM 163 O THR A 12 10.801 3.515 1.876 1.00 0.00 O ATOM 164 CB THR A 12 10.581 5.648 -0.374 1.00 0.00 C ATOM 165 OG1 THR A 12 9.920 6.274 -1.470 1.00 0.00 O ATOM 166 CG2 THR A 12 12.050 6.100 -0.432 1.00 0.00 C ATOM 0 H THR A 12 8.540 3.841 0.553 1.00 0.00 H new ATOM 0 HA THR A 12 10.818 3.825 -1.404 1.00 0.00 H new ATOM 0 HB THR A 12 10.176 5.939 0.595 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.010 6.523 -1.204 1.00 0.00 H new ATOM 0 HG21 THR A 12 12.099 7.187 -0.374 1.00 0.00 H new ATOM 0 HG22 THR A 12 12.597 5.667 0.405 1.00 0.00 H new ATOM 0 HG23 THR A 12 12.497 5.767 -1.369 1.00 0.00 H new ATOM 174 N THR A 13 12.010 2.414 0.313 1.00 0.00 N ATOM 175 CA THR A 13 12.771 1.572 1.283 1.00 0.00 C ATOM 176 C THR A 13 13.952 2.389 1.892 1.00 0.00 C ATOM 177 O THR A 13 14.985 2.591 1.243 1.00 0.00 O ATOM 178 CB THR A 13 13.260 0.240 0.634 1.00 0.00 C ATOM 179 OG1 THR A 13 14.067 0.489 -0.516 1.00 0.00 O ATOM 180 CG2 THR A 13 12.140 -0.735 0.233 1.00 0.00 C ATOM 0 H THR A 13 12.262 2.246 -0.661 1.00 0.00 H new ATOM 0 HA THR A 13 12.098 1.291 2.093 1.00 0.00 H new ATOM 0 HB THR A 13 13.838 -0.239 1.424 1.00 0.00 H new ATOM 0 HG1 THR A 13 14.692 1.220 -0.325 1.00 0.00 H new ATOM 0 HG21 THR A 13 12.578 -1.630 -0.209 1.00 0.00 H new ATOM 0 HG22 THR A 13 11.564 -1.011 1.116 1.00 0.00 H new ATOM 0 HG23 THR A 13 11.483 -0.256 -0.493 1.00 0.00 H new ATOM 188 N ALA A 14 13.784 2.847 3.147 1.00 0.00 N ATOM 189 CA ALA A 14 14.810 3.645 3.862 1.00 0.00 C ATOM 190 C ALA A 14 15.768 2.718 4.645 1.00 0.00 C ATOM 191 O ALA A 14 15.590 2.359 5.810 1.00 0.00 O ATOM 192 CB ALA A 14 14.089 4.667 4.761 1.00 0.00 C ATOM 193 OXT ALA A 14 16.839 2.327 3.880 1.00 0.00 O ATOM 0 H ALA A 14 12.940 2.678 3.695 1.00 0.00 H new ATOM 0 HA ALA A 14 15.435 4.194 3.158 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.827 5.265 5.296 1.00 0.00 H new ATOM 0 HB2 ALA A 14 13.470 5.320 4.146 1.00 0.00 H new ATOM 0 HB3 ALA A 14 13.459 4.140 5.478 1.00 0.00 H new TER 200 ALA A 14