USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 hydrogens (8 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 SET HG : A 11 SET OG : A 11 SET CB :(short bond) USER MOD NoAdj-H: A 11 SET HB3 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HB2 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HA : A 11 SET CA : A 11 SET N :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot -170:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -22:sc= 0.358 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 5.198 -4.723 -10.955 1.00 0.00 C HETATM 2 O ACE A 1 6.182 -5.436 -11.164 1.00 0.00 O HETATM 3 CH3 ACE A 1 3.844 -5.076 -11.563 1.00 0.00 C HETATM 0 H1 ACE A 1 3.116 -5.229 -10.766 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.511 -4.262 -12.207 1.00 0.00 H new HETATM 0 H3 ACE A 1 3.936 -5.989 -12.151 1.00 0.00 H new ATOM 7 N ILE A 2 5.217 -3.610 -10.209 1.00 0.00 N ATOM 8 CA ILE A 2 6.444 -3.094 -9.527 1.00 0.00 C ATOM 9 C ILE A 2 6.179 -2.759 -8.023 1.00 0.00 C ATOM 10 O ILE A 2 6.902 -3.275 -7.165 1.00 0.00 O ATOM 11 CB ILE A 2 7.219 -1.968 -10.309 1.00 0.00 C ATOM 12 CG1 ILE A 2 6.466 -0.642 -10.648 1.00 0.00 C ATOM 13 CG2 ILE A 2 7.986 -2.519 -11.537 1.00 0.00 C ATOM 14 CD1 ILE A 2 5.425 -0.657 -11.786 1.00 0.00 C ATOM 0 H ILE A 2 4.391 -3.032 -10.052 1.00 0.00 H new ATOM 0 HA ILE A 2 7.151 -3.924 -9.540 1.00 0.00 H new ATOM 0 HB ILE A 2 7.928 -1.640 -9.549 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.962 -0.306 -9.742 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.215 0.111 -10.894 1.00 0.00 H new ATOM 0 HG21 ILE A 2 8.503 -1.702 -12.040 1.00 0.00 H new ATOM 0 HG22 ILE A 2 8.714 -3.261 -11.208 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.282 -2.983 -12.228 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.992 0.337 -11.897 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.909 -0.948 -12.718 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.637 -1.371 -11.549 1.00 0.00 H new ATOM 26 N TRP A 3 5.177 -1.917 -7.689 1.00 0.00 N ATOM 27 CA TRP A 3 4.856 -1.544 -6.282 1.00 0.00 C ATOM 28 C TRP A 3 3.971 -2.618 -5.574 1.00 0.00 C ATOM 29 O TRP A 3 4.430 -3.213 -4.594 1.00 0.00 O ATOM 30 CB TRP A 3 4.272 -0.101 -6.275 1.00 0.00 C ATOM 31 CG TRP A 3 4.117 0.576 -4.902 1.00 0.00 C ATOM 32 CD1 TRP A 3 5.130 0.718 -3.925 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.039 1.305 -4.419 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.711 1.513 -2.843 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.420 1.881 -3.178 1.00 0.00 C ATOM 36 CE3 TRP A 3 1.762 1.583 -4.974 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.538 2.756 -2.501 1.00 0.00 C ATOM 38 CZ3 TRP A 3 0.900 2.429 -4.273 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.285 3.011 -3.059 1.00 0.00 C ATOM 0 H TRP A 3 4.568 -1.476 -8.378 1.00 0.00 H new ATOM 0 HA TRP A 3 5.762 -1.530 -5.676 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.912 0.528 -6.894 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.293 -0.128 -6.753 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.109 0.269 -4.001 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.237 1.761 -2.005 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.464 1.150 -5.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.829 3.218 -1.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.081 2.638 -4.674 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.600 3.669 -2.545 1.00 0.00 H new ATOM 50 N GLY A 4 2.729 -2.858 -6.047 1.00 0.00 N ATOM 51 CA GLY A 4 1.820 -3.860 -5.443 1.00 0.00 C ATOM 52 C GLY A 4 1.059 -3.334 -4.212 1.00 0.00 C ATOM 53 O GLY A 4 -0.003 -2.721 -4.351 1.00 0.00 O ATOM 0 H GLY A 4 2.330 -2.370 -6.849 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.100 -4.185 -6.194 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.399 -4.738 -5.155 1.00 0.00 H new ATOM 57 N ASP A 5 1.616 -3.591 -3.017 1.00 0.00 N ATOM 58 CA ASP A 5 1.016 -3.152 -1.728 1.00 0.00 C ATOM 59 C ASP A 5 1.397 -1.662 -1.377 1.00 0.00 C ATOM 60 O ASP A 5 2.347 -1.102 -1.939 1.00 0.00 O ATOM 61 CB ASP A 5 1.491 -4.179 -0.651 1.00 0.00 C ATOM 62 CG ASP A 5 0.859 -4.038 0.748 1.00 0.00 C ATOM 63 OD1 ASP A 5 1.497 -3.510 1.663 1.00 0.00 O ATOM 0 H ASP A 5 2.490 -4.105 -2.908 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.073 -3.143 -1.780 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.285 -5.183 -1.021 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.573 -4.093 -0.549 1.00 0.00 H new ATOM 68 N SER A 6 0.672 -1.015 -0.433 1.00 0.00 N ATOM 69 CA SER A 6 0.952 0.384 -0.011 1.00 0.00 C ATOM 70 C SER A 6 2.264 0.576 0.818 1.00 0.00 C ATOM 71 O SER A 6 3.054 1.466 0.489 1.00 0.00 O ATOM 72 CB SER A 6 -0.292 0.925 0.734 1.00 0.00 C ATOM 73 OG SER A 6 -0.145 2.308 1.041 1.00 0.00 O ATOM 0 H SER A 6 -0.116 -1.441 0.055 1.00 0.00 H new ATOM 0 HA SER A 6 1.142 0.964 -0.914 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.180 0.778 0.119 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.444 0.359 1.653 1.00 0.00 H new ATOM 0 HG SER A 6 -0.865 2.587 1.644 1.00 0.00 H new ATOM 79 N GLY A 7 2.489 -0.225 1.880 1.00 0.00 N ATOM 80 CA GLY A 7 3.695 -0.108 2.739 1.00 0.00 C ATOM 81 C GLY A 7 3.635 1.028 3.786 1.00 0.00 C ATOM 82 O GLY A 7 4.517 1.890 3.811 1.00 0.00 O ATOM 0 H GLY A 7 1.849 -0.965 2.168 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.848 -1.054 3.258 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.565 0.050 2.101 1.00 0.00 H new ATOM 86 N LYS A 8 2.597 1.014 4.643 1.00 0.00 N ATOM 87 CA LYS A 8 2.388 2.037 5.703 1.00 0.00 C ATOM 88 C LYS A 8 1.456 1.462 6.813 1.00 0.00 C ATOM 89 O LYS A 8 1.894 1.338 7.961 1.00 0.00 O ATOM 90 CB LYS A 8 1.896 3.395 5.105 1.00 0.00 C ATOM 91 CG LYS A 8 1.907 4.616 6.058 1.00 0.00 C ATOM 92 CD LYS A 8 3.281 5.063 6.609 1.00 0.00 C ATOM 93 CE LYS A 8 4.289 5.523 5.536 1.00 0.00 C ATOM 94 NZ LYS A 8 5.550 5.983 6.154 1.00 0.00 N ATOM 0 H LYS A 8 1.874 0.294 4.626 1.00 0.00 H new ATOM 0 HA LYS A 8 3.342 2.269 6.176 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.517 3.632 4.241 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.879 3.258 4.739 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.462 5.461 5.532 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.259 4.391 6.905 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.126 5.879 7.315 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.719 4.236 7.168 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.495 4.701 4.850 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.854 6.330 4.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.210 6.287 5.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.354 6.782 6.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.975 5.204 6.697 1.00 0.00 H new ATOM 108 N LEU A 9 0.188 1.131 6.482 1.00 0.00 N ATOM 109 CA LEU A 9 -0.796 0.567 7.447 1.00 0.00 C ATOM 110 C LEU A 9 -1.675 -0.512 6.744 1.00 0.00 C ATOM 111 O LEU A 9 -1.467 -1.704 6.987 1.00 0.00 O ATOM 112 CB LEU A 9 -1.560 1.632 8.307 1.00 0.00 C ATOM 113 CG LEU A 9 -1.879 3.057 7.757 1.00 0.00 C ATOM 114 CD1 LEU A 9 -2.816 3.089 6.535 1.00 0.00 C ATOM 115 CD2 LEU A 9 -2.470 3.938 8.876 1.00 0.00 C ATOM 0 H LEU A 9 -0.187 1.245 5.540 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.242 0.047 8.228 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.512 1.184 8.592 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.985 1.769 9.223 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.922 3.447 7.411 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.977 4.122 6.227 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.363 2.532 5.715 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.772 2.635 6.797 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.689 4.930 8.481 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.389 3.485 9.249 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.751 4.022 9.691 1.00 0.00 H new ATOM 127 N ILE A 10 -2.629 -0.117 5.878 1.00 0.00 N ATOM 128 CA ILE A 10 -3.533 -1.054 5.147 1.00 0.00 C ATOM 129 C ILE A 10 -2.955 -1.215 3.699 1.00 0.00 C ATOM 130 O ILE A 10 -2.881 -0.248 2.933 1.00 0.00 O ATOM 131 CB ILE A 10 -5.020 -0.562 5.320 1.00 0.00 C ATOM 132 CG1 ILE A 10 -6.080 -1.697 5.364 1.00 0.00 C ATOM 133 CG2 ILE A 10 -5.460 0.611 4.411 1.00 0.00 C ATOM 134 CD1 ILE A 10 -6.365 -2.466 4.068 1.00 0.00 C ATOM 0 H ILE A 10 -2.802 0.864 5.658 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.570 -2.070 5.541 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.986 -0.135 6.322 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.766 -2.418 6.118 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.019 -1.264 5.709 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.500 0.862 4.619 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.831 1.479 4.607 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.359 0.319 3.366 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.125 -3.225 4.255 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.723 -1.774 3.306 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.450 -2.947 3.721 1.00 0.00 H new HETATM 146 N SET A 11 -2.535 -2.445 3.337 1.00 0.00 N HETATM 147 CA SET A 11 -1.913 -2.745 2.012 1.00 0.00 C HETATM 148 CB SET A 11 -2.804 -2.538 0.743 1.00 0.00 C HETATM 149 OG SET A 11 -2.427 -1.738 -0.118 1.00 0.00 O HETATM 150 NT SET A 11 -0.403 -4.470 0.878 1.00 0.00 N HETATM 151 C SET A 11 -1.229 -4.146 2.083 1.00 0.00 C HETATM 0 HA SET A 11 -1.163 -1.972 1.846 1.00 0.00 H new ATOM 157 N THR A 12 -3.949 -3.237 0.623 1.00 0.00 N ATOM 158 CA THR A 12 -4.859 -3.131 -0.564 1.00 0.00 C ATOM 159 C THR A 12 -5.480 -1.747 -0.977 1.00 0.00 C ATOM 160 O THR A 12 -6.047 -1.658 -2.070 1.00 0.00 O ATOM 161 CB THR A 12 -5.913 -4.281 -0.488 1.00 0.00 C ATOM 162 OG1 THR A 12 -6.536 -4.452 -1.757 1.00 0.00 O ATOM 163 CG2 THR A 12 -7.026 -4.109 0.564 1.00 0.00 C ATOM 0 HA THR A 12 -4.181 -3.238 -1.410 1.00 0.00 H new ATOM 0 HB THR A 12 -5.333 -5.151 -0.180 1.00 0.00 H new ATOM 0 HG1 THR A 12 -6.447 -3.627 -2.279 1.00 0.00 H new ATOM 0 HG21 THR A 12 -7.698 -4.966 0.526 1.00 0.00 H new ATOM 0 HG22 THR A 12 -6.581 -4.041 1.557 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.587 -3.198 0.355 1.00 0.00 H new ATOM 171 N THR A 13 -5.392 -0.699 -0.140 1.00 0.00 N ATOM 172 CA THR A 13 -5.926 0.655 -0.459 1.00 0.00 C ATOM 173 C THR A 13 -4.956 1.706 0.158 1.00 0.00 C ATOM 174 O THR A 13 -4.883 1.872 1.380 1.00 0.00 O ATOM 175 CB THR A 13 -7.433 0.831 -0.097 1.00 0.00 C ATOM 176 OG1 THR A 13 -7.880 2.100 -0.560 1.00 0.00 O ATOM 177 CG2 THR A 13 -7.837 0.703 1.382 1.00 0.00 C ATOM 0 H THR A 13 -4.951 -0.757 0.778 1.00 0.00 H new ATOM 0 HA THR A 13 -5.945 0.810 -1.538 1.00 0.00 H new ATOM 0 HB THR A 13 -7.908 -0.018 -0.589 1.00 0.00 H new ATOM 0 HG1 THR A 13 -8.827 2.215 -0.336 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.913 0.849 1.479 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.571 -0.289 1.747 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.314 1.458 1.969 1.00 0.00 H new ATOM 185 N ALA A 14 -4.208 2.414 -0.708 1.00 0.00 N ATOM 186 CA ALA A 14 -3.235 3.449 -0.283 1.00 0.00 C ATOM 187 C ALA A 14 -3.927 4.803 0.000 1.00 0.00 C ATOM 188 O ALA A 14 -4.490 5.484 -0.858 1.00 0.00 O ATOM 189 CB ALA A 14 -2.160 3.586 -1.377 1.00 0.00 C ATOM 190 OXT ALA A 14 -3.847 5.158 1.321 1.00 0.00 O ATOM 0 H ALA A 14 -4.257 2.289 -1.719 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.769 3.143 0.653 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.435 4.344 -1.081 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.653 2.631 -1.510 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.631 3.881 -2.315 1.00 0.00 H new TER 197 ALA A 14