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 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -151:sc= 0.531 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 8.252 11.060 1.826 1.00 0.00 C HETATM 2 O ACE A 1 7.577 10.940 2.851 1.00 0.00 O HETATM 3 CH3 ACE A 1 9.753 11.315 1.912 1.00 0.00 C HETATM 0 H1 ACE A 1 10.289 10.506 1.415 1.00 0.00 H new HETATM 0 H2 ACE A 1 9.990 12.260 1.424 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.055 11.361 2.958 1.00 0.00 H new ATOM 7 N ILE A 2 7.751 10.962 0.585 1.00 0.00 N ATOM 8 CA ILE A 2 6.306 10.724 0.304 1.00 0.00 C ATOM 9 C ILE A 2 5.959 9.206 0.498 1.00 0.00 C ATOM 10 O ILE A 2 6.271 8.381 -0.368 1.00 0.00 O ATOM 11 CB ILE A 2 5.872 11.270 -1.111 1.00 0.00 C ATOM 12 CG1 ILE A 2 6.315 12.729 -1.450 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.348 11.125 -1.366 1.00 0.00 C ATOM 14 CD1 ILE A 2 5.834 13.845 -0.504 1.00 0.00 C ATOM 0 H ILE A 2 8.323 11.043 -0.255 1.00 0.00 H new ATOM 0 HA ILE A 2 5.722 11.294 1.026 1.00 0.00 H new ATOM 0 HB ILE A 2 6.428 10.621 -1.788 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.404 12.754 -1.477 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.966 12.964 -2.455 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.106 11.516 -2.354 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.069 10.073 -1.314 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.798 11.684 -0.609 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.212 14.806 -0.853 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.744 13.866 -0.491 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.205 13.654 0.503 1.00 0.00 H new ATOM 26 N TRP A 3 5.315 8.854 1.630 1.00 0.00 N ATOM 27 CA TRP A 3 4.896 7.456 1.932 1.00 0.00 C ATOM 28 C TRP A 3 3.343 7.442 1.862 1.00 0.00 C ATOM 29 O TRP A 3 2.655 7.717 2.852 1.00 0.00 O ATOM 30 CB TRP A 3 5.440 6.974 3.306 1.00 0.00 C ATOM 31 CG TRP A 3 6.850 6.365 3.276 1.00 0.00 C ATOM 32 CD1 TRP A 3 8.056 7.076 3.124 1.00 0.00 C ATOM 33 CD2 TRP A 3 7.223 5.040 3.439 1.00 0.00 C ATOM 34 NE1 TRP A 3 9.181 6.235 3.206 1.00 0.00 N ATOM 35 CE2 TRP A 3 8.640 4.975 3.406 1.00 0.00 C ATOM 36 CE3 TRP A 3 6.455 3.858 3.618 1.00 0.00 C ATOM 37 CZ2 TRP A 3 9.298 3.731 3.555 1.00 0.00 C ATOM 38 CZ3 TRP A 3 7.128 2.644 3.762 1.00 0.00 C ATOM 39 CH2 TRP A 3 8.526 2.580 3.725 1.00 0.00 C ATOM 0 H TRP A 3 5.069 9.521 2.361 1.00 0.00 H new ATOM 0 HA TRP A 3 5.313 6.754 1.210 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.442 7.819 3.994 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.751 6.234 3.712 1.00 0.00 H new ATOM 0 HD1 TRP A 3 8.111 8.143 2.963 1.00 0.00 H new ATOM 0 HE1 TRP A 3 10.165 6.493 3.135 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.376 3.898 3.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 10.376 3.673 3.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.560 1.737 3.905 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.016 1.623 3.830 1.00 0.00 H new ATOM 50 N GLY A 4 2.814 7.129 0.668 1.00 0.00 N ATOM 51 CA GLY A 4 1.351 7.085 0.425 1.00 0.00 C ATOM 52 C GLY A 4 0.951 5.885 -0.446 1.00 0.00 C ATOM 53 O GLY A 4 1.036 5.957 -1.674 1.00 0.00 O ATOM 0 H GLY A 4 3.376 6.901 -0.152 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.826 7.032 1.379 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.036 8.008 -0.062 1.00 0.00 H new ATOM 57 N ASP A 5 0.515 4.793 0.206 1.00 0.00 N ATOM 58 CA ASP A 5 0.084 3.546 -0.487 1.00 0.00 C ATOM 59 C ASP A 5 -1.167 2.999 0.257 1.00 0.00 C ATOM 60 O ASP A 5 -1.103 2.671 1.447 1.00 0.00 O ATOM 61 CB ASP A 5 1.221 2.486 -0.532 1.00 0.00 C ATOM 62 CG ASP A 5 2.386 2.818 -1.486 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.242 2.643 -2.698 1.00 0.00 O ATOM 0 H ASP A 5 0.448 4.740 1.222 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.161 3.769 -1.525 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.620 2.361 0.475 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.792 1.528 -0.826 1.00 0.00 H new ATOM 68 N SER A 6 -2.302 2.887 -0.463 1.00 0.00 N ATOM 69 CA SER A 6 -3.585 2.394 0.091 1.00 0.00 C ATOM 70 C SER A 6 -3.677 0.842 0.012 1.00 0.00 C ATOM 71 O SER A 6 -4.220 0.267 -0.939 1.00 0.00 O ATOM 72 CB SER A 6 -4.760 3.101 -0.626 1.00 0.00 C ATOM 73 OG SER A 6 -4.761 4.503 -0.367 1.00 0.00 O ATOM 0 H SER A 6 -2.357 3.137 -1.450 1.00 0.00 H new ATOM 0 HA SER A 6 -3.642 2.642 1.151 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.690 2.928 -1.700 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.704 2.668 -0.295 1.00 0.00 H new ATOM 0 HG SER A 6 -5.514 4.922 -0.835 1.00 0.00 H new ATOM 79 N GLY A 7 -3.123 0.191 1.043 1.00 0.00 N ATOM 80 CA GLY A 7 -3.095 -1.285 1.157 1.00 0.00 C ATOM 81 C GLY A 7 -1.755 -1.714 1.773 1.00 0.00 C ATOM 82 O GLY A 7 -1.618 -1.739 2.999 1.00 0.00 O ATOM 0 H GLY A 7 -2.679 0.668 1.827 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.922 -1.630 1.777 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.221 -1.741 0.175 1.00 0.00 H new ATOM 86 N LYS A 8 -0.775 -2.043 0.912 1.00 0.00 N ATOM 87 CA LYS A 8 0.582 -2.452 1.342 1.00 0.00 C ATOM 88 C LYS A 8 1.459 -1.170 1.447 1.00 0.00 C ATOM 89 O LYS A 8 1.756 -0.530 0.433 1.00 0.00 O ATOM 90 CB LYS A 8 1.145 -3.504 0.349 1.00 0.00 C ATOM 91 CG LYS A 8 2.439 -4.203 0.833 1.00 0.00 C ATOM 92 CD LYS A 8 3.083 -5.161 -0.193 1.00 0.00 C ATOM 93 CE LYS A 8 2.289 -6.458 -0.448 1.00 0.00 C ATOM 94 NZ LYS A 8 3.001 -7.337 -1.398 1.00 0.00 N ATOM 0 H LYS A 8 -0.897 -2.034 -0.101 1.00 0.00 H new ATOM 0 HA LYS A 8 0.571 -2.931 2.321 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.382 -4.261 0.168 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.344 -3.017 -0.606 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.168 -3.439 1.103 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.214 -4.763 1.740 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.203 -4.632 -1.139 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.082 -5.425 0.153 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.134 -6.985 0.494 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.303 -6.213 -0.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.446 -8.203 -1.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.127 -6.840 -2.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.932 -7.588 -1.008 1.00 0.00 H new ATOM 108 N LEU A 9 1.873 -0.812 2.677 1.00 0.00 N ATOM 109 CA LEU A 9 2.699 0.397 2.938 1.00 0.00 C ATOM 110 C LEU A 9 4.205 0.068 2.729 1.00 0.00 C ATOM 111 O LEU A 9 4.926 -0.316 3.655 1.00 0.00 O ATOM 112 CB LEU A 9 2.391 0.991 4.346 1.00 0.00 C ATOM 113 CG LEU A 9 1.129 1.894 4.478 1.00 0.00 C ATOM 114 CD1 LEU A 9 -0.207 1.139 4.329 1.00 0.00 C ATOM 115 CD2 LEU A 9 1.142 2.644 5.824 1.00 0.00 C ATOM 0 H LEU A 9 1.650 -1.345 3.518 1.00 0.00 H new ATOM 0 HA LEU A 9 2.439 1.175 2.220 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.288 0.163 5.047 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.257 1.572 4.664 1.00 0.00 H new ATOM 0 HG LEU A 9 1.186 2.595 3.645 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.035 1.840 4.434 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.252 0.669 3.346 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.280 0.373 5.101 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.253 3.270 5.900 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.149 1.924 6.642 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.033 3.269 5.883 1.00 0.00 H new ATOM 127 N ILE A 10 4.637 0.212 1.467 1.00 0.00 N ATOM 128 CA ILE A 10 6.044 -0.027 1.043 1.00 0.00 C ATOM 129 C ILE A 10 6.411 0.936 -0.133 1.00 0.00 C ATOM 130 O ILE A 10 6.537 0.524 -1.289 1.00 0.00 O ATOM 131 CB ILE A 10 6.386 -1.557 0.856 1.00 0.00 C ATOM 132 CG1 ILE A 10 7.911 -1.856 0.796 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.689 -2.274 -0.330 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.693 -1.506 2.071 1.00 0.00 C ATOM 0 H ILE A 10 4.026 0.498 0.702 1.00 0.00 H new ATOM 0 HA ILE A 10 6.725 0.239 1.851 1.00 0.00 H new ATOM 0 HB ILE A 10 5.966 -1.977 1.770 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.050 -2.916 0.582 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.342 -1.303 -0.039 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.000 -3.318 -0.358 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.608 -2.221 -0.202 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.968 -1.787 -1.264 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.746 -1.751 1.931 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.592 -0.441 2.279 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.296 -2.078 2.910 1.00 0.00 H new HETATM 146 N DAB A 11 6.580 2.235 0.185 1.00 0.00 N HETATM 147 CA DAB A 11 6.958 3.281 -0.802 1.00 0.00 C HETATM 148 C DAB A 11 8.299 3.901 -0.287 1.00 0.00 C HETATM 149 O DAB A 11 8.286 5.009 0.258 1.00 0.00 O HETATM 150 CB DAB A 11 5.820 4.334 -0.964 1.00 0.00 C HETATM 151 CG DAB A 11 4.581 3.893 -1.776 1.00 0.00 C HETATM 152 ND DAB A 11 3.505 3.320 -0.940 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.189 4.751 -2.322 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.886 3.156 -2.518 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.627 3.249 0.070 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.487 4.632 0.030 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.241 5.220 -1.439 1.00 0.00 H new HETATM 0 HA DAB A 11 7.101 2.867 -1.800 1.00 0.00 H new ATOM 160 N THR A 12 9.460 3.212 -0.466 1.00 0.00 N ATOM 161 CA THR A 12 10.791 3.705 0.010 1.00 0.00 C ATOM 162 C THR A 12 11.212 5.027 -0.705 1.00 0.00 C ATOM 163 O THR A 12 11.607 5.032 -1.875 1.00 0.00 O ATOM 164 CB THR A 12 11.866 2.578 -0.105 1.00 0.00 C ATOM 165 OG1 THR A 12 11.403 1.373 0.502 1.00 0.00 O ATOM 166 CG2 THR A 12 13.204 2.918 0.578 1.00 0.00 C ATOM 0 H THR A 12 9.504 2.309 -0.938 1.00 0.00 H new ATOM 0 HA THR A 12 10.705 3.959 1.067 1.00 0.00 H new ATOM 0 HB THR A 12 12.030 2.467 -1.177 1.00 0.00 H new ATOM 0 HG1 THR A 12 12.090 0.679 0.418 1.00 0.00 H new ATOM 0 HG21 THR A 12 13.897 2.086 0.454 1.00 0.00 H new ATOM 0 HG22 THR A 12 13.627 3.814 0.124 1.00 0.00 H new ATOM 0 HG23 THR A 12 13.036 3.095 1.640 1.00 0.00 H new ATOM 174 N THR A 13 11.108 6.135 0.046 1.00 0.00 N ATOM 175 CA THR A 13 11.423 7.503 -0.436 1.00 0.00 C ATOM 176 C THR A 13 12.176 8.264 0.695 1.00 0.00 C ATOM 177 O THR A 13 11.741 8.280 1.854 1.00 0.00 O ATOM 178 CB THR A 13 10.121 8.265 -0.836 1.00 0.00 C ATOM 179 OG1 THR A 13 9.147 8.206 0.204 1.00 0.00 O ATOM 180 CG2 THR A 13 9.453 7.782 -2.134 1.00 0.00 C ATOM 0 H THR A 13 10.800 6.113 1.018 1.00 0.00 H new ATOM 0 HA THR A 13 12.052 7.441 -1.324 1.00 0.00 H new ATOM 0 HB THR A 13 10.464 9.286 -1.007 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.249 8.250 -0.186 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.558 8.374 -2.324 1.00 0.00 H new ATOM 0 HG22 THR A 13 10.148 7.898 -2.966 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.179 6.732 -2.033 1.00 0.00 H new ATOM 188 N ALA A 14 13.293 8.924 0.338 1.00 0.00 N ATOM 189 CA ALA A 14 14.116 9.698 1.302 1.00 0.00 C ATOM 190 C ALA A 14 13.539 11.105 1.587 1.00 0.00 C ATOM 191 O ALA A 14 13.233 11.486 2.716 1.00 0.00 O ATOM 192 CB ALA A 14 15.564 9.763 0.781 1.00 0.00 C ATOM 193 OXT ALA A 14 13.402 11.874 0.455 1.00 0.00 O ATOM 0 H ALA A 14 13.653 8.940 -0.616 1.00 0.00 H new ATOM 0 HA ALA A 14 14.100 9.183 2.263 1.00 0.00 H new ATOM 0 HB1 ALA A 14 16.178 10.329 1.481 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.962 8.753 0.685 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.579 10.253 -0.193 1.00 0.00 H new TER 200 ALA A 14