USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, 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 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 29:sc= 0.106 USER MOD Single : A 13 THR OG1 : rot 3:sc= 0.313 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.483 2.409 -3.468 1.00 0.00 C HETATM 2 O ACE A 1 2.671 1.704 -2.475 1.00 0.00 O HETATM 3 CH3 ACE A 1 1.239 2.224 -4.331 1.00 0.00 C HETATM 0 H1 ACE A 1 0.664 3.150 -4.344 1.00 0.00 H new HETATM 0 H2 ACE A 1 1.536 1.968 -5.348 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.626 1.422 -3.919 1.00 0.00 H new ATOM 7 N ILE A 2 3.313 3.376 -3.881 1.00 0.00 N ATOM 8 CA ILE A 2 4.593 3.722 -3.185 1.00 0.00 C ATOM 9 C ILE A 2 4.449 4.971 -2.257 1.00 0.00 C ATOM 10 O ILE A 2 4.773 4.876 -1.070 1.00 0.00 O ATOM 11 CB ILE A 2 5.837 3.771 -4.149 1.00 0.00 C ATOM 12 CG1 ILE A 2 5.707 4.725 -5.378 1.00 0.00 C ATOM 13 CG2 ILE A 2 6.251 2.345 -4.596 1.00 0.00 C ATOM 14 CD1 ILE A 2 7.024 5.069 -6.094 1.00 0.00 C ATOM 0 H ILE A 2 3.131 3.949 -4.705 1.00 0.00 H new ATOM 0 HA ILE A 2 4.811 2.890 -2.515 1.00 0.00 H new ATOM 0 HB ILE A 2 6.628 4.214 -3.544 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.030 4.268 -6.100 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.241 5.653 -5.047 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.112 2.408 -5.261 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.511 1.750 -3.720 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.421 1.873 -5.121 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.819 5.736 -6.931 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.701 5.561 -5.395 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.487 4.154 -6.464 1.00 0.00 H new ATOM 26 N TRP A 3 3.972 6.123 -2.774 1.00 0.00 N ATOM 27 CA TRP A 3 3.795 7.369 -1.976 1.00 0.00 C ATOM 28 C TRP A 3 2.594 7.328 -0.975 1.00 0.00 C ATOM 29 O TRP A 3 2.790 7.647 0.201 1.00 0.00 O ATOM 30 CB TRP A 3 3.746 8.573 -2.962 1.00 0.00 C ATOM 31 CG TRP A 3 3.770 9.961 -2.304 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.816 10.468 -1.506 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.801 10.952 -2.316 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.528 11.754 -1.014 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.272 12.034 -1.528 1.00 0.00 C ATOM 36 CE3 TRP A 3 1.526 11.019 -2.936 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.471 13.187 -1.352 1.00 0.00 C ATOM 38 CZ3 TRP A 3 0.755 12.167 -2.748 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.219 13.234 -1.969 1.00 0.00 C ATOM 0 H TRP A 3 3.698 6.222 -3.751 1.00 0.00 H new ATOM 0 HA TRP A 3 4.651 7.481 -1.311 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.593 8.498 -3.644 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.842 8.491 -3.566 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.730 9.932 -1.297 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.109 12.343 -0.418 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.161 10.201 -3.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.821 14.014 -0.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.218 12.234 -3.212 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.598 14.109 -1.843 1.00 0.00 H new ATOM 50 N GLY A 4 1.380 6.965 -1.435 1.00 0.00 N ATOM 51 CA GLY A 4 0.182 6.894 -0.565 1.00 0.00 C ATOM 52 C GLY A 4 -0.041 5.481 0.011 1.00 0.00 C ATOM 53 O GLY A 4 0.823 4.956 0.720 1.00 0.00 O ATOM 0 H GLY A 4 1.200 6.715 -2.407 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.288 7.605 0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.697 7.194 -1.136 1.00 0.00 H new ATOM 57 N ASP A 5 -1.212 4.887 -0.279 1.00 0.00 N ATOM 58 CA ASP A 5 -1.567 3.521 0.201 1.00 0.00 C ATOM 59 C ASP A 5 -1.146 2.419 -0.845 1.00 0.00 C ATOM 60 O ASP A 5 -0.941 2.719 -2.027 1.00 0.00 O ATOM 61 CB ASP A 5 -3.095 3.520 0.521 1.00 0.00 C ATOM 62 CG ASP A 5 -3.624 2.264 1.244 1.00 0.00 C ATOM 63 OD1 ASP A 5 -4.262 1.413 0.619 1.00 0.00 O ATOM 0 H ASP A 5 -1.938 5.326 -0.845 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.017 3.269 1.108 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.320 4.392 1.135 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.644 3.638 -0.413 1.00 0.00 H new ATOM 68 N SER A 6 -1.043 1.134 -0.431 1.00 0.00 N ATOM 69 CA SER A 6 -0.657 0.013 -1.333 1.00 0.00 C ATOM 70 C SER A 6 -1.715 -0.369 -2.419 1.00 0.00 C ATOM 71 O SER A 6 -1.355 -0.478 -3.595 1.00 0.00 O ATOM 72 CB SER A 6 -0.284 -1.196 -0.444 1.00 0.00 C ATOM 73 OG SER A 6 0.362 -2.210 -1.206 1.00 0.00 O ATOM 0 H SER A 6 -1.223 0.842 0.530 1.00 0.00 H new ATOM 0 HA SER A 6 0.193 0.348 -1.928 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.372 -0.870 0.363 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.183 -1.602 0.020 1.00 0.00 H new ATOM 0 HG SER A 6 0.590 -2.963 -0.622 1.00 0.00 H new ATOM 79 N GLY A 7 -2.991 -0.581 -2.035 1.00 0.00 N ATOM 80 CA GLY A 7 -4.072 -0.959 -2.980 1.00 0.00 C ATOM 81 C GLY A 7 -4.189 -2.472 -3.272 1.00 0.00 C ATOM 82 O GLY A 7 -4.140 -2.878 -4.437 1.00 0.00 O ATOM 0 H GLY A 7 -3.304 -0.497 -1.068 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.023 -0.608 -2.579 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.910 -0.435 -3.922 1.00 0.00 H new ATOM 86 N LYS A 8 -4.356 -3.293 -2.218 1.00 0.00 N ATOM 87 CA LYS A 8 -4.486 -4.771 -2.336 1.00 0.00 C ATOM 88 C LYS A 8 -5.180 -5.322 -1.052 1.00 0.00 C ATOM 89 O LYS A 8 -6.321 -5.784 -1.134 1.00 0.00 O ATOM 90 CB LYS A 8 -3.122 -5.454 -2.682 1.00 0.00 C ATOM 91 CG LYS A 8 -3.196 -6.941 -3.112 1.00 0.00 C ATOM 92 CD LYS A 8 -3.302 -7.214 -4.630 1.00 0.00 C ATOM 93 CE LYS A 8 -4.607 -6.746 -5.303 1.00 0.00 C ATOM 94 NZ LYS A 8 -4.662 -7.176 -6.715 1.00 0.00 N ATOM 0 H LYS A 8 -4.406 -2.957 -1.256 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.125 -5.023 -3.182 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.648 -4.888 -3.484 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.470 -5.380 -1.811 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.309 -7.450 -2.735 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.057 -7.396 -2.622 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.463 -6.727 -5.128 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.193 -8.286 -4.796 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.463 -7.150 -4.763 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.679 -5.660 -5.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.551 -6.848 -7.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.857 -6.770 -7.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.617 -8.214 -6.764 1.00 0.00 H new ATOM 108 N LEU A 9 -4.496 -5.287 0.112 1.00 0.00 N ATOM 109 CA LEU A 9 -5.042 -5.769 1.411 1.00 0.00 C ATOM 110 C LEU A 9 -4.540 -4.786 2.511 1.00 0.00 C ATOM 111 O LEU A 9 -5.330 -3.968 2.991 1.00 0.00 O ATOM 112 CB LEU A 9 -4.724 -7.285 1.615 1.00 0.00 C ATOM 113 CG LEU A 9 -5.529 -8.042 2.711 1.00 0.00 C ATOM 114 CD1 LEU A 9 -5.377 -9.566 2.529 1.00 0.00 C ATOM 115 CD2 LEU A 9 -5.135 -7.668 4.154 1.00 0.00 C ATOM 0 H LEU A 9 -3.546 -4.923 0.183 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.131 -5.750 1.455 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.886 -7.794 0.665 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.664 -7.379 1.850 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.566 -7.734 2.576 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.945 -10.083 3.302 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.754 -9.855 1.548 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.325 -9.839 2.608 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.742 -8.239 4.857 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.082 -7.898 4.315 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.302 -6.603 4.312 1.00 0.00 H new ATOM 127 N ILE A 10 -3.247 -4.850 2.900 1.00 0.00 N ATOM 128 CA ILE A 10 -2.651 -3.955 3.932 1.00 0.00 C ATOM 129 C ILE A 10 -2.129 -2.653 3.246 1.00 0.00 C ATOM 130 O ILE A 10 -1.199 -2.695 2.433 1.00 0.00 O ATOM 131 CB ILE A 10 -1.591 -4.722 4.808 1.00 0.00 C ATOM 132 CG1 ILE A 10 -1.032 -3.900 6.009 1.00 0.00 C ATOM 133 CG2 ILE A 10 -0.395 -5.323 4.022 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.062 -3.496 7.076 1.00 0.00 C ATOM 0 H ILE A 10 -2.584 -5.520 2.512 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.408 -3.639 4.649 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.191 -5.547 5.193 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.247 -4.483 6.490 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.565 -2.995 5.620 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.277 -5.830 4.714 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.765 -6.038 3.287 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.144 -4.524 3.512 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.566 -2.929 7.864 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.837 -2.881 6.619 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.514 -4.391 7.503 1.00 0.00 H new HETATM 146 N SET A 11 -2.731 -1.498 3.592 1.00 0.00 N HETATM 147 CA SET A 11 -2.339 -0.177 3.019 1.00 0.00 C HETATM 148 CB SET A 11 -0.937 0.371 3.437 1.00 0.00 C HETATM 149 OG SET A 11 -0.338 1.085 2.627 1.00 0.00 O HETATM 150 NT SET A 11 -3.305 2.145 2.542 1.00 0.00 N HETATM 151 C SET A 11 -3.471 0.856 3.284 1.00 0.00 C HETATM 0 HA SET A 11 -2.218 -0.346 1.949 1.00 0.00 H new HETATM 0 H SET A 11 -2.726 2.975 2.672 1.00 0.00 H new ATOM 157 N THR A 12 -0.418 0.079 4.651 1.00 0.00 N ATOM 158 CA THR A 12 0.925 0.567 5.091 1.00 0.00 C ATOM 159 C THR A 12 2.042 -0.373 4.516 1.00 0.00 C ATOM 160 O THR A 12 2.662 -1.165 5.232 1.00 0.00 O ATOM 161 CB THR A 12 0.937 0.740 6.643 1.00 0.00 C ATOM 162 OG1 THR A 12 -0.132 1.590 7.055 1.00 0.00 O ATOM 163 CG2 THR A 12 2.224 1.372 7.202 1.00 0.00 C ATOM 0 HA THR A 12 1.142 1.556 4.687 1.00 0.00 H new ATOM 0 HB THR A 12 0.847 -0.275 7.030 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.877 1.507 6.424 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.147 1.455 8.286 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.078 0.745 6.946 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.359 2.364 6.771 1.00 0.00 H new ATOM 171 N THR A 13 2.259 -0.270 3.192 1.00 0.00 N ATOM 172 CA THR A 13 3.268 -1.063 2.440 1.00 0.00 C ATOM 173 C THR A 13 3.616 -0.197 1.193 1.00 0.00 C ATOM 174 O THR A 13 2.840 -0.124 0.233 1.00 0.00 O ATOM 175 CB THR A 13 2.747 -2.493 2.082 1.00 0.00 C ATOM 176 OG1 THR A 13 2.505 -3.234 3.273 1.00 0.00 O ATOM 177 CG2 THR A 13 3.713 -3.340 1.235 1.00 0.00 C ATOM 0 H THR A 13 1.735 0.374 2.599 1.00 0.00 H new ATOM 0 HA THR A 13 4.161 -1.261 3.033 1.00 0.00 H new ATOM 0 HB THR A 13 1.846 -2.315 1.495 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.674 -2.665 4.053 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.265 -4.314 1.037 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.909 -2.833 0.291 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.650 -3.474 1.776 1.00 0.00 H new ATOM 185 N ALA A 14 4.798 0.447 1.212 1.00 0.00 N ATOM 186 CA ALA A 14 5.263 1.309 0.098 1.00 0.00 C ATOM 187 C ALA A 14 5.911 0.462 -1.025 1.00 0.00 C ATOM 188 O ALA A 14 7.097 0.131 -1.046 1.00 0.00 O ATOM 189 CB ALA A 14 6.222 2.371 0.667 1.00 0.00 C ATOM 190 OXT ALA A 14 5.003 0.108 -1.992 1.00 0.00 O ATOM 0 H ALA A 14 5.455 0.389 1.990 1.00 0.00 H new ATOM 0 HA ALA A 14 4.417 1.819 -0.362 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.573 3.014 -0.140 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.698 2.974 1.409 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.074 1.878 1.135 1.00 0.00 H new TER 197 ALA A 14