USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 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 GLU CD :(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 37:sc= 0.44 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 -11.180 4.934 -7.631 1.00 0.00 C HETATM 2 O ACE A 1 -11.680 5.495 -6.654 1.00 0.00 O HETATM 3 CH3 ACE A 1 -12.018 4.650 -8.873 1.00 0.00 C HETATM 0 H1 ACE A 1 -11.579 5.158 -9.732 1.00 0.00 H new HETATM 0 H2 ACE A 1 -12.040 3.576 -9.059 1.00 0.00 H new HETATM 0 H3 ACE A 1 -13.034 5.012 -8.717 1.00 0.00 H new ATOM 7 N ILE A 2 -9.904 4.530 -7.695 1.00 0.00 N ATOM 8 CA ILE A 2 -8.933 4.724 -6.579 1.00 0.00 C ATOM 9 C ILE A 2 -7.525 5.040 -7.185 1.00 0.00 C ATOM 10 O ILE A 2 -6.808 4.131 -7.616 1.00 0.00 O ATOM 11 CB ILE A 2 -9.006 3.548 -5.526 1.00 0.00 C ATOM 12 CG1 ILE A 2 -8.393 3.921 -4.146 1.00 0.00 C ATOM 13 CG2 ILE A 2 -8.455 2.169 -5.979 1.00 0.00 C ATOM 14 CD1 ILE A 2 -9.289 4.835 -3.295 1.00 0.00 C ATOM 0 H ILE A 2 -9.506 4.062 -8.509 1.00 0.00 H new ATOM 0 HA ILE A 2 -9.195 5.592 -5.974 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.084 3.418 -5.430 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.191 3.006 -3.590 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.435 4.415 -4.306 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.563 1.450 -5.167 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -9.014 1.822 -6.848 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.401 2.266 -6.240 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.794 5.051 -2.348 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -9.471 5.767 -3.830 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -10.239 4.336 -3.102 1.00 0.00 H new ATOM 26 N TRP A 3 -7.140 6.335 -7.237 1.00 0.00 N ATOM 27 CA TRP A 3 -5.825 6.782 -7.781 1.00 0.00 C ATOM 28 C TRP A 3 -5.156 7.703 -6.720 1.00 0.00 C ATOM 29 O TRP A 3 -5.342 8.924 -6.703 1.00 0.00 O ATOM 30 CB TRP A 3 -5.943 7.379 -9.215 1.00 0.00 C ATOM 31 CG TRP A 3 -6.763 8.665 -9.420 1.00 0.00 C ATOM 32 CD1 TRP A 3 -6.238 9.964 -9.567 1.00 0.00 C ATOM 33 CD2 TRP A 3 -8.135 8.809 -9.499 1.00 0.00 C ATOM 34 NE1 TRP A 3 -7.254 10.924 -9.739 1.00 0.00 N ATOM 35 CE2 TRP A 3 -8.424 10.183 -9.691 1.00 0.00 C ATOM 36 CE3 TRP A 3 -9.179 7.862 -9.389 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -9.770 10.617 -9.779 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -10.498 8.311 -9.478 1.00 0.00 C ATOM 39 CH2 TRP A 3 -10.789 9.668 -9.672 1.00 0.00 C ATOM 0 H TRP A 3 -7.725 7.102 -6.906 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.161 5.932 -7.940 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.933 7.571 -9.576 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.370 6.610 -9.858 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.183 10.196 -9.550 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -7.152 11.931 -9.869 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.961 6.815 -9.239 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.003 11.661 -9.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -11.307 7.601 -9.396 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -11.819 9.985 -9.740 1.00 0.00 H new ATOM 50 N GLY A 4 -4.386 7.082 -5.819 1.00 0.00 N ATOM 51 CA GLY A 4 -3.686 7.806 -4.733 1.00 0.00 C ATOM 52 C GLY A 4 -2.960 6.849 -3.777 1.00 0.00 C ATOM 53 O GLY A 4 -1.737 6.719 -3.859 1.00 0.00 O ATOM 0 H GLY A 4 -4.227 6.075 -5.815 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.966 8.501 -5.166 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.406 8.402 -4.172 1.00 0.00 H new ATOM 57 N GLU A 5 -3.718 6.213 -2.866 1.00 0.00 N ATOM 58 CA GLU A 5 -3.162 5.241 -1.879 1.00 0.00 C ATOM 59 C GLU A 5 -3.806 3.857 -2.200 1.00 0.00 C ATOM 60 O GLU A 5 -4.818 3.465 -1.609 1.00 0.00 O ATOM 61 CB GLU A 5 -3.400 5.754 -0.419 1.00 0.00 C ATOM 62 CG GLU A 5 -2.230 5.588 0.582 1.00 0.00 C ATOM 63 CD GLU A 5 -1.797 4.143 0.915 1.00 0.00 C ATOM 64 OE1 GLU A 5 -2.632 3.346 1.353 1.00 0.00 O ATOM 0 H GLU A 5 -4.726 6.349 -2.785 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.080 5.135 -1.955 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.656 6.812 -0.469 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.269 5.235 -0.014 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.365 6.119 0.184 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.507 6.083 1.513 1.00 0.00 H new ATOM 71 N SER A 6 -3.222 3.139 -3.180 1.00 0.00 N ATOM 72 CA SER A 6 -3.714 1.810 -3.632 1.00 0.00 C ATOM 73 C SER A 6 -2.508 1.018 -4.244 1.00 0.00 C ATOM 74 O SER A 6 -2.106 1.334 -5.371 1.00 0.00 O ATOM 75 CB SER A 6 -4.878 1.967 -4.650 1.00 0.00 C ATOM 76 OG SER A 6 -4.518 2.750 -5.787 1.00 0.00 O ATOM 0 H SER A 6 -2.395 3.459 -3.684 1.00 0.00 H new ATOM 0 HA SER A 6 -4.115 1.252 -2.786 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.200 0.980 -4.982 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.730 2.429 -4.152 1.00 0.00 H new ATOM 0 HG SER A 6 -3.587 2.564 -6.031 1.00 0.00 H new ATOM 82 N GLY A 7 -1.919 0.004 -3.563 1.00 0.00 N ATOM 83 CA GLY A 7 -0.777 -0.742 -4.130 1.00 0.00 C ATOM 84 C GLY A 7 -0.279 -1.832 -3.161 1.00 0.00 C ATOM 85 O GLY A 7 0.152 -1.514 -2.049 1.00 0.00 O ATOM 0 H GLY A 7 -2.212 -0.309 -2.637 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.073 -1.200 -5.074 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.036 -0.051 -4.352 1.00 0.00 H new ATOM 89 N LYS A 8 -0.302 -3.109 -3.596 1.00 0.00 N ATOM 90 CA LYS A 8 0.148 -4.271 -2.767 1.00 0.00 C ATOM 91 C LYS A 8 1.632 -4.208 -2.280 1.00 0.00 C ATOM 92 O LYS A 8 1.866 -4.343 -1.076 1.00 0.00 O ATOM 93 CB LYS A 8 -0.161 -5.616 -3.486 1.00 0.00 C ATOM 94 CG LYS A 8 -1.628 -5.939 -3.871 1.00 0.00 C ATOM 95 CD LYS A 8 -2.633 -6.112 -2.710 1.00 0.00 C ATOM 96 CE LYS A 8 -3.378 -4.824 -2.306 1.00 0.00 C ATOM 97 NZ LYS A 8 -4.333 -5.084 -1.214 1.00 0.00 N ATOM 0 H LYS A 8 -0.629 -3.374 -4.525 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.438 -4.209 -1.850 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.434 -5.646 -4.399 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.197 -6.422 -2.846 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.992 -5.142 -4.519 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.630 -6.855 -4.461 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.367 -6.867 -2.992 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.100 -6.495 -1.840 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.659 -4.067 -1.992 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.908 -4.421 -3.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.821 -4.201 -0.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.032 -5.789 -1.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.821 -5.446 -0.384 1.00 0.00 H new ATOM 110 N LEU A 9 2.618 -4.008 -3.184 1.00 0.00 N ATOM 111 CA LEU A 9 4.057 -3.891 -2.807 1.00 0.00 C ATOM 112 C LEU A 9 4.296 -2.452 -2.246 1.00 0.00 C ATOM 113 O LEU A 9 4.395 -2.297 -1.026 1.00 0.00 O ATOM 114 CB LEU A 9 4.943 -4.337 -4.008 1.00 0.00 C ATOM 115 CG LEU A 9 6.481 -4.349 -3.777 1.00 0.00 C ATOM 116 CD1 LEU A 9 6.927 -5.395 -2.734 1.00 0.00 C ATOM 117 CD2 LEU A 9 7.224 -4.589 -5.104 1.00 0.00 C ATOM 0 H LEU A 9 2.448 -3.923 -4.186 1.00 0.00 H new ATOM 0 HA LEU A 9 4.351 -4.564 -2.002 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.636 -5.340 -4.303 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.731 -3.678 -4.850 1.00 0.00 H new ATOM 0 HG LEU A 9 6.739 -3.367 -3.380 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.010 -5.354 -2.618 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.451 -5.181 -1.777 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.636 -6.390 -3.069 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.299 -4.594 -4.923 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.922 -5.549 -5.522 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.978 -3.794 -5.808 1.00 0.00 H new ATOM 129 N ILE A 10 4.365 -1.420 -3.117 1.00 0.00 N ATOM 130 CA ILE A 10 4.526 0.003 -2.685 1.00 0.00 C ATOM 131 C ILE A 10 3.088 0.590 -2.509 1.00 0.00 C ATOM 132 O ILE A 10 2.285 0.551 -3.448 1.00 0.00 O ATOM 133 CB ILE A 10 5.503 0.842 -3.598 1.00 0.00 C ATOM 134 CG1 ILE A 10 6.215 1.955 -2.775 1.00 0.00 C ATOM 135 CG2 ILE A 10 4.895 1.461 -4.893 1.00 0.00 C ATOM 136 CD1 ILE A 10 7.512 2.475 -3.411 1.00 0.00 C ATOM 0 H ILE A 10 4.312 -1.538 -4.129 1.00 0.00 H new ATOM 0 HA ILE A 10 5.044 0.059 -1.728 1.00 0.00 H new ATOM 0 HB ILE A 10 6.213 0.095 -3.954 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.527 2.791 -2.644 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.440 1.569 -1.781 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.667 2.011 -5.430 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.507 0.665 -5.529 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.085 2.140 -4.626 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.945 3.247 -2.775 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.220 1.653 -3.517 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.293 2.894 -4.393 1.00 0.00 H new HETATM 148 N DAB A 11 2.779 1.146 -1.322 1.00 0.00 N HETATM 149 CA DAB A 11 1.433 1.717 -1.005 1.00 0.00 C HETATM 150 C DAB A 11 0.824 2.757 -2.001 1.00 0.00 C HETATM 151 O DAB A 11 -0.387 2.700 -2.228 1.00 0.00 O HETATM 152 CB DAB A 11 1.429 2.220 0.470 1.00 0.00 C HETATM 153 CG DAB A 11 0.044 2.496 1.108 1.00 0.00 C HETATM 154 ND DAB A 11 -0.499 3.827 0.753 1.00 0.00 N HETATM 0 HG3 DAB A 11 -0.658 1.726 0.788 1.00 0.00 H new HETATM 0 HG2 DAB A 11 0.127 2.421 2.192 1.00 0.00 H new HETATM 0 HD1 DAB A 11 0.034 4.450 0.146 1.00 0.00 H new HETATM 0 HB3 DAB A 11 1.945 1.481 1.083 1.00 0.00 H new HETATM 0 HB2 DAB A 11 2.015 3.138 0.518 1.00 0.00 H new HETATM 0 HA DAB A 11 0.739 0.888 -1.138 1.00 0.00 H new ATOM 162 N THR A 12 1.616 3.678 -2.589 1.00 0.00 N ATOM 163 CA THR A 12 1.100 4.701 -3.550 1.00 0.00 C ATOM 164 C THR A 12 0.503 4.051 -4.846 1.00 0.00 C ATOM 165 O THR A 12 -0.716 4.104 -5.034 1.00 0.00 O ATOM 166 CB THR A 12 2.166 5.816 -3.814 1.00 0.00 C ATOM 167 OG1 THR A 12 2.652 6.345 -2.583 1.00 0.00 O ATOM 168 CG2 THR A 12 1.640 7.014 -4.624 1.00 0.00 C ATOM 0 H THR A 12 2.620 3.742 -2.420 1.00 0.00 H new ATOM 0 HA THR A 12 0.253 5.208 -3.087 1.00 0.00 H new ATOM 0 HB THR A 12 2.944 5.317 -4.391 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.319 7.040 -2.766 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.441 7.740 -4.762 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.291 6.670 -5.597 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.815 7.482 -4.087 1.00 0.00 H new ATOM 176 N THR A 13 1.341 3.449 -5.715 1.00 0.00 N ATOM 177 CA THR A 13 0.878 2.793 -6.970 1.00 0.00 C ATOM 178 C THR A 13 1.875 1.635 -7.267 1.00 0.00 C ATOM 179 O THR A 13 3.013 1.882 -7.685 1.00 0.00 O ATOM 180 CB THR A 13 0.753 3.804 -8.157 1.00 0.00 C ATOM 181 OG1 THR A 13 -0.089 4.899 -7.806 1.00 0.00 O ATOM 182 CG2 THR A 13 0.158 3.191 -9.437 1.00 0.00 C ATOM 0 H THR A 13 2.350 3.400 -5.575 1.00 0.00 H new ATOM 0 HA THR A 13 -0.130 2.397 -6.846 1.00 0.00 H new ATOM 0 HB THR A 13 1.777 4.119 -8.355 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.151 5.519 -8.562 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.103 3.953 -10.214 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.792 2.372 -9.777 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.843 2.813 -9.228 1.00 0.00 H new ATOM 190 N ALA A 14 1.440 0.377 -7.060 1.00 0.00 N ATOM 191 CA ALA A 14 2.282 -0.821 -7.312 1.00 0.00 C ATOM 192 C ALA A 14 2.057 -1.380 -8.735 1.00 0.00 C ATOM 193 O ALA A 14 2.947 -1.426 -9.584 1.00 0.00 O ATOM 194 CB ALA A 14 2.020 -1.880 -6.224 1.00 0.00 C ATOM 195 OXT ALA A 14 0.773 -1.816 -8.950 1.00 0.00 O ATOM 0 H ALA A 14 0.505 0.158 -6.717 1.00 0.00 H new ATOM 0 HA ALA A 14 3.332 -0.532 -7.258 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.640 -2.757 -6.413 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.266 -1.466 -5.246 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.969 -2.168 -6.242 1.00 0.00 H new TER 202 ALA A 14