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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.622 6.333 7.883 1.00 0.00 C HETATM 2 O ACE A 1 -0.451 6.134 8.217 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.643 6.836 8.899 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.047 7.792 8.566 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.453 6.112 8.990 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.160 6.963 9.868 1.00 0.00 H new ATOM 7 N ILE A 2 -2.087 6.148 6.639 1.00 0.00 N ATOM 8 CA ILE A 2 -1.241 5.656 5.516 1.00 0.00 C ATOM 9 C ILE A 2 -0.388 6.821 4.922 1.00 0.00 C ATOM 10 O ILE A 2 -0.940 7.783 4.378 1.00 0.00 O ATOM 11 CB ILE A 2 -2.064 4.847 4.436 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.169 5.634 3.656 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.652 3.539 5.022 1.00 0.00 C ATOM 14 CD1 ILE A 2 -2.739 6.136 2.266 1.00 0.00 C ATOM 0 H ILE A 2 -3.054 6.331 6.373 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.539 4.925 5.917 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.309 4.619 3.684 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.042 4.991 3.541 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.480 6.489 4.256 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.210 3.012 4.248 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.842 2.904 5.380 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.318 3.779 5.851 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.567 6.669 1.800 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.887 6.808 2.369 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.458 5.287 1.643 1.00 0.00 H new ATOM 26 N TRP A 3 0.955 6.751 5.043 1.00 0.00 N ATOM 27 CA TRP A 3 1.874 7.791 4.477 1.00 0.00 C ATOM 28 C TRP A 3 2.076 7.816 2.919 1.00 0.00 C ATOM 29 O TRP A 3 2.776 8.705 2.425 1.00 0.00 O ATOM 30 CB TRP A 3 3.224 7.805 5.260 1.00 0.00 C ATOM 31 CG TRP A 3 4.043 6.502 5.375 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.103 5.699 6.535 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.857 5.866 4.447 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.920 4.570 6.354 1.00 0.00 N ATOM 35 CE2 TRP A 3 5.374 4.690 5.052 1.00 0.00 C ATOM 36 CE3 TRP A 3 5.197 6.187 3.108 1.00 0.00 C ATOM 37 CZ2 TRP A 3 6.217 3.821 4.317 1.00 0.00 C ATOM 38 CZ3 TRP A 3 6.030 5.316 2.405 1.00 0.00 C ATOM 39 CH2 TRP A 3 6.534 4.153 3.001 1.00 0.00 C ATOM 0 H TRP A 3 1.437 5.992 5.524 1.00 0.00 H new ATOM 0 HA TRP A 3 1.341 8.729 4.634 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.864 8.555 4.796 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.012 8.149 6.272 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.582 5.926 7.453 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.130 3.833 7.027 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.820 7.086 2.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 6.606 2.920 4.767 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.291 5.543 1.382 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.180 3.502 2.431 1.00 0.00 H new ATOM 50 N GLY A 4 1.469 6.893 2.150 1.00 0.00 N ATOM 51 CA GLY A 4 1.612 6.852 0.679 1.00 0.00 C ATOM 52 C GLY A 4 0.643 5.864 0.004 1.00 0.00 C ATOM 53 O GLY A 4 -0.391 6.277 -0.527 1.00 0.00 O ATOM 0 H GLY A 4 0.869 6.159 2.526 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.442 7.850 0.276 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.636 6.576 0.427 1.00 0.00 H new ATOM 57 N ASP A 5 0.985 4.564 0.032 1.00 0.00 N ATOM 58 CA ASP A 5 0.169 3.491 -0.604 1.00 0.00 C ATOM 59 C ASP A 5 -1.017 3.023 0.292 1.00 0.00 C ATOM 60 O ASP A 5 -0.843 2.731 1.481 1.00 0.00 O ATOM 61 CB ASP A 5 1.072 2.273 -0.951 1.00 0.00 C ATOM 62 CG ASP A 5 2.174 2.518 -2.003 1.00 0.00 C ATOM 63 OD1 ASP A 5 1.893 2.480 -3.202 1.00 0.00 O ATOM 0 H ASP A 5 1.828 4.219 0.491 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.259 3.915 -1.512 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.546 1.926 -0.033 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.434 1.464 -1.306 1.00 0.00 H new ATOM 68 N SER A 6 -2.217 2.917 -0.313 1.00 0.00 N ATOM 69 CA SER A 6 -3.456 2.482 0.376 1.00 0.00 C ATOM 70 C SER A 6 -3.615 0.933 0.279 1.00 0.00 C ATOM 71 O SER A 6 -4.310 0.402 -0.594 1.00 0.00 O ATOM 72 CB SER A 6 -4.673 3.237 -0.214 1.00 0.00 C ATOM 73 OG SER A 6 -4.580 4.643 -0.003 1.00 0.00 O ATOM 0 H SER A 6 -2.358 3.132 -1.300 1.00 0.00 H new ATOM 0 HA SER A 6 -3.395 2.730 1.436 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.743 3.034 -1.283 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.589 2.861 0.242 1.00 0.00 H new ATOM 0 HG SER A 6 -5.364 5.085 -0.390 1.00 0.00 H new ATOM 79 N GLY A 7 -2.946 0.229 1.203 1.00 0.00 N ATOM 80 CA GLY A 7 -2.960 -1.252 1.266 1.00 0.00 C ATOM 81 C GLY A 7 -1.576 -1.745 1.712 1.00 0.00 C ATOM 82 O GLY A 7 -1.321 -1.857 2.914 1.00 0.00 O ATOM 0 H GLY A 7 -2.378 0.663 1.930 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.724 -1.592 1.965 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.212 -1.668 0.291 1.00 0.00 H new ATOM 86 N LYS A 8 -0.688 -2.026 0.739 1.00 0.00 N ATOM 87 CA LYS A 8 0.699 -2.476 1.007 1.00 0.00 C ATOM 88 C LYS A 8 1.561 -1.186 1.150 1.00 0.00 C ATOM 89 O LYS A 8 2.031 -0.626 0.155 1.00 0.00 O ATOM 90 CB LYS A 8 1.222 -3.427 -0.109 1.00 0.00 C ATOM 91 CG LYS A 8 0.724 -4.892 -0.086 1.00 0.00 C ATOM 92 CD LYS A 8 -0.728 -5.113 -0.559 1.00 0.00 C ATOM 93 CE LYS A 8 -1.107 -6.603 -0.628 1.00 0.00 C ATOM 94 NZ LYS A 8 -2.503 -6.777 -1.081 1.00 0.00 N ATOM 0 H LYS A 8 -0.908 -1.949 -0.254 1.00 0.00 H new ATOM 0 HA LYS A 8 0.752 -3.067 1.922 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.954 -2.995 -1.073 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.311 -3.440 -0.058 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.386 -5.491 -0.712 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.817 -5.272 0.931 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.409 -4.600 0.119 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.858 -4.663 -1.543 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.433 -7.122 -1.310 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.981 -7.059 0.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.732 -7.791 -1.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.146 -6.301 -0.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.615 -6.362 -2.028 1.00 0.00 H new ATOM 108 N LEU A 9 1.754 -0.732 2.404 1.00 0.00 N ATOM 109 CA LEU A 9 2.504 0.513 2.720 1.00 0.00 C ATOM 110 C LEU A 9 4.050 0.315 2.758 1.00 0.00 C ATOM 111 O LEU A 9 4.676 0.281 3.822 1.00 0.00 O ATOM 112 CB LEU A 9 1.867 1.077 4.026 1.00 0.00 C ATOM 113 CG LEU A 9 2.308 2.490 4.489 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.982 3.594 3.466 1.00 0.00 C ATOM 115 CD2 LEU A 9 1.656 2.822 5.846 1.00 0.00 C ATOM 0 H LEU A 9 1.397 -1.213 3.230 1.00 0.00 H new ATOM 0 HA LEU A 9 2.408 1.251 1.924 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.785 1.090 3.894 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.081 0.377 4.834 1.00 0.00 H new ATOM 0 HG LEU A 9 3.393 2.465 4.587 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.316 4.557 3.851 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.493 3.382 2.527 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.906 3.625 3.295 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.969 3.816 6.167 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.571 2.799 5.744 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.966 2.087 6.588 1.00 0.00 H new ATOM 127 N ILE A 10 4.644 0.207 1.557 1.00 0.00 N ATOM 128 CA ILE A 10 6.111 0.006 1.363 1.00 0.00 C ATOM 129 C ILE A 10 6.698 0.876 0.191 1.00 0.00 C ATOM 130 O ILE A 10 7.587 0.414 -0.534 1.00 0.00 O ATOM 131 CB ILE A 10 6.463 -1.532 1.268 1.00 0.00 C ATOM 132 CG1 ILE A 10 5.658 -2.416 0.259 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.449 -2.217 2.656 1.00 0.00 C ATOM 134 CD1 ILE A 10 5.872 -2.115 -1.232 1.00 0.00 C ATOM 0 H ILE A 10 4.125 0.256 0.680 1.00 0.00 H new ATOM 0 HA ILE A 10 6.619 0.381 2.251 1.00 0.00 H new ATOM 0 HB ILE A 10 7.468 -1.485 0.848 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.916 -3.460 0.438 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.596 -2.308 0.481 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.696 -3.273 2.543 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.183 -1.740 3.305 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.458 -2.122 3.099 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.262 -2.791 -1.831 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.583 -1.085 -1.440 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.923 -2.255 -1.484 1.00 0.00 H new HETATM 146 N DAB A 11 6.276 2.151 0.027 1.00 0.00 N HETATM 147 CA DAB A 11 6.792 3.042 -1.057 1.00 0.00 C HETATM 148 C DAB A 11 8.004 3.906 -0.558 1.00 0.00 C HETATM 149 O DAB A 11 7.947 5.140 -0.578 1.00 0.00 O HETATM 150 CB DAB A 11 5.645 3.911 -1.659 1.00 0.00 C HETATM 151 CG DAB A 11 4.516 3.181 -2.426 1.00 0.00 C HETATM 152 ND DAB A 11 3.404 2.785 -1.536 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.135 3.831 -3.214 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.923 2.295 -2.913 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.446 3.002 -0.540 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.188 4.474 -0.845 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.095 4.638 -2.336 1.00 0.00 H new HETATM 0 HA DAB A 11 7.171 2.414 -1.864 1.00 0.00 H new ATOM 160 N THR A 12 9.118 3.264 -0.124 1.00 0.00 N ATOM 161 CA THR A 12 10.342 3.983 0.365 1.00 0.00 C ATOM 162 C THR A 12 11.100 4.636 -0.839 1.00 0.00 C ATOM 163 O THR A 12 10.846 5.812 -1.114 1.00 0.00 O ATOM 164 CB THR A 12 11.238 3.155 1.343 1.00 0.00 C ATOM 165 OG1 THR A 12 11.464 1.838 0.850 1.00 0.00 O ATOM 166 CG2 THR A 12 10.724 3.063 2.795 1.00 0.00 C ATOM 0 H THR A 12 9.202 2.248 -0.099 1.00 0.00 H new ATOM 0 HA THR A 12 10.009 4.796 1.010 1.00 0.00 H new ATOM 0 HB THR A 12 12.169 3.721 1.381 1.00 0.00 H new ATOM 0 HG1 THR A 12 12.028 1.345 1.481 1.00 0.00 H new ATOM 0 HG21 THR A 12 11.417 2.468 3.389 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.650 4.064 3.219 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.741 2.591 2.804 1.00 0.00 H new ATOM 174 N THR A 13 11.991 3.920 -1.566 1.00 0.00 N ATOM 175 CA THR A 13 12.701 4.484 -2.756 1.00 0.00 C ATOM 176 C THR A 13 11.730 4.704 -3.966 1.00 0.00 C ATOM 177 O THR A 13 11.666 5.820 -4.490 1.00 0.00 O ATOM 178 CB THR A 13 13.966 3.657 -3.145 1.00 0.00 C ATOM 179 OG1 THR A 13 13.635 2.294 -3.402 1.00 0.00 O ATOM 180 CG2 THR A 13 15.095 3.689 -2.100 1.00 0.00 C ATOM 0 H THR A 13 12.240 2.953 -1.356 1.00 0.00 H new ATOM 0 HA THR A 13 13.066 5.469 -2.465 1.00 0.00 H new ATOM 0 HB THR A 13 14.338 4.145 -4.046 1.00 0.00 H new ATOM 0 HG1 THR A 13 14.446 1.801 -3.645 1.00 0.00 H new ATOM 0 HG21 THR A 13 15.934 3.089 -2.452 1.00 0.00 H new ATOM 0 HG22 THR A 13 15.423 4.718 -1.950 1.00 0.00 H new ATOM 0 HG23 THR A 13 14.729 3.284 -1.157 1.00 0.00 H new ATOM 188 N ALA A 14 10.975 3.666 -4.392 1.00 0.00 N ATOM 189 CA ALA A 14 10.003 3.766 -5.505 1.00 0.00 C ATOM 190 C ALA A 14 8.599 4.065 -4.923 1.00 0.00 C ATOM 191 O ALA A 14 7.762 3.204 -4.646 1.00 0.00 O ATOM 192 CB ALA A 14 10.058 2.464 -6.327 1.00 0.00 C ATOM 193 OXT ALA A 14 8.403 5.408 -4.724 1.00 0.00 O ATOM 0 H ALA A 14 11.022 2.737 -3.975 1.00 0.00 H new ATOM 0 HA ALA A 14 10.247 4.585 -6.181 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.347 2.523 -7.151 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.063 2.327 -6.725 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.803 1.619 -5.688 1.00 0.00 H new TER 200 ALA A 14