USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, 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 5 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 DAB H : A 5 DAB N : A 4 GLY 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 43:sc= 0.0862 USER MOD Single : A 13 THR OG1 : rot -60:sc= 0.0222 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.062 -8.107 -2.479 1.00 0.00 C HETATM 2 O ACE A 1 -2.495 -7.200 -1.766 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.725 -9.480 -2.467 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.086 -9.718 -3.467 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.000 -10.231 -2.155 1.00 0.00 H new HETATM 0 H3 ACE A 1 -3.563 -9.473 -1.770 1.00 0.00 H new ATOM 7 N ILE A 2 -1.019 -7.978 -3.312 1.00 0.00 N ATOM 8 CA ILE A 2 -0.247 -6.707 -3.459 1.00 0.00 C ATOM 9 C ILE A 2 -0.818 -5.976 -4.713 1.00 0.00 C ATOM 10 O ILE A 2 -0.536 -6.365 -5.852 1.00 0.00 O ATOM 11 CB ILE A 2 1.310 -6.946 -3.536 1.00 0.00 C ATOM 12 CG1 ILE A 2 1.918 -7.869 -2.434 1.00 0.00 C ATOM 13 CG2 ILE A 2 2.105 -5.615 -3.604 1.00 0.00 C ATOM 14 CD1 ILE A 2 1.757 -7.420 -0.971 1.00 0.00 C ATOM 0 H ILE A 2 -0.679 -8.736 -3.903 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.370 -6.082 -2.575 1.00 0.00 H new ATOM 0 HB ILE A 2 1.422 -7.495 -4.471 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.468 -8.857 -2.535 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.983 -7.981 -2.637 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.172 -5.831 -3.656 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.804 -5.056 -4.490 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.898 -5.021 -2.714 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.225 -8.152 -0.312 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.235 -6.450 -0.833 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.697 -7.340 -0.730 1.00 0.00 H new ATOM 26 N TRP A 3 -1.622 -4.921 -4.488 1.00 0.00 N ATOM 27 CA TRP A 3 -2.247 -4.127 -5.582 1.00 0.00 C ATOM 28 C TRP A 3 -2.425 -2.665 -5.086 1.00 0.00 C ATOM 29 O TRP A 3 -3.231 -2.395 -4.192 1.00 0.00 O ATOM 30 CB TRP A 3 -3.552 -4.771 -6.144 1.00 0.00 C ATOM 31 CG TRP A 3 -4.685 -5.119 -5.162 1.00 0.00 C ATOM 32 CD1 TRP A 3 -4.801 -6.328 -4.442 1.00 0.00 C ATOM 33 CD2 TRP A 3 -5.789 -4.366 -4.799 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.946 -6.347 -3.627 1.00 0.00 N ATOM 35 CE2 TRP A 3 -6.545 -5.119 -3.863 1.00 0.00 C ATOM 36 CE3 TRP A 3 -6.215 -3.069 -5.186 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -7.728 -4.580 -3.307 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -7.387 -2.560 -4.626 1.00 0.00 C ATOM 39 CH2 TRP A 3 -8.134 -3.305 -3.704 1.00 0.00 C ATOM 0 H TRP A 3 -1.861 -4.590 -3.553 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.584 -4.120 -6.447 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -3.960 -4.092 -6.893 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.272 -5.687 -6.664 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.094 -7.142 -4.509 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.263 -7.092 -3.006 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.645 -2.489 -5.897 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -8.306 -5.144 -2.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -7.725 -1.574 -4.908 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -9.040 -2.885 -3.293 1.00 0.00 H new ATOM 50 N GLY A 4 -1.663 -1.722 -5.668 1.00 0.00 N ATOM 51 CA GLY A 4 -1.724 -0.294 -5.276 1.00 0.00 C ATOM 52 C GLY A 4 -0.695 0.025 -4.174 1.00 0.00 C ATOM 53 O GLY A 4 -0.905 -0.363 -3.019 1.00 0.00 O ATOM 0 H GLY A 4 -0.995 -1.919 -6.413 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.535 0.333 -6.147 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.726 -0.054 -4.922 1.00 0.00 H new HETATM 57 N DAB A 5 0.399 0.725 -4.534 1.00 0.00 N HETATM 58 CA DAB A 5 1.471 1.099 -3.573 1.00 0.00 C HETATM 59 C DAB A 5 1.565 2.645 -3.463 1.00 0.00 C HETATM 60 O DAB A 5 1.748 3.341 -4.468 1.00 0.00 O HETATM 61 CB DAB A 5 2.826 0.469 -4.013 1.00 0.00 C HETATM 62 CG DAB A 5 3.923 0.396 -2.916 1.00 0.00 C HETATM 63 ND DAB A 5 3.583 -0.485 -1.774 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.850 0.044 -3.368 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.113 1.402 -2.541 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.635 -0.540 -4.377 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.216 1.043 -4.854 1.00 0.00 H new HETATM 0 HA DAB A 5 1.229 0.708 -2.585 1.00 0.00 H new ATOM 71 N SER A 6 1.454 3.162 -2.227 1.00 0.00 N ATOM 72 CA SER A 6 1.536 4.620 -1.946 1.00 0.00 C ATOM 73 C SER A 6 2.727 4.867 -0.974 1.00 0.00 C ATOM 74 O SER A 6 2.542 4.963 0.244 1.00 0.00 O ATOM 75 CB SER A 6 0.166 5.114 -1.426 1.00 0.00 C ATOM 76 OG SER A 6 0.193 6.517 -1.177 1.00 0.00 O ATOM 0 H SER A 6 1.306 2.592 -1.394 1.00 0.00 H new ATOM 0 HA SER A 6 1.741 5.204 -2.843 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.609 4.885 -2.157 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.093 4.583 -0.510 1.00 0.00 H new ATOM 0 HG SER A 6 -0.684 6.808 -0.850 1.00 0.00 H new ATOM 82 N GLY A 7 3.950 4.965 -1.530 1.00 0.00 N ATOM 83 CA GLY A 7 5.178 5.196 -0.735 1.00 0.00 C ATOM 84 C GLY A 7 6.054 3.936 -0.636 1.00 0.00 C ATOM 85 O GLY A 7 6.932 3.729 -1.478 1.00 0.00 O ATOM 0 H GLY A 7 4.117 4.888 -2.533 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.755 6.002 -1.188 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.903 5.524 0.267 1.00 0.00 H new ATOM 89 N LYS A 8 5.817 3.119 0.405 1.00 0.00 N ATOM 90 CA LYS A 8 6.593 1.865 0.645 1.00 0.00 C ATOM 91 C LYS A 8 5.814 0.852 1.540 1.00 0.00 C ATOM 92 O LYS A 8 5.460 -0.224 1.051 1.00 0.00 O ATOM 93 CB LYS A 8 8.034 2.172 1.166 1.00 0.00 C ATOM 94 CG LYS A 8 8.998 0.960 1.168 1.00 0.00 C ATOM 95 CD LYS A 8 10.426 1.264 1.678 1.00 0.00 C ATOM 96 CE LYS A 8 11.302 2.190 0.804 1.00 0.00 C ATOM 97 NZ LYS A 8 11.657 1.587 -0.500 1.00 0.00 N ATOM 0 H LYS A 8 5.094 3.296 1.102 1.00 0.00 H new ATOM 0 HA LYS A 8 6.717 1.367 -0.317 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.467 2.961 0.551 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.962 2.562 2.181 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.567 0.173 1.787 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.066 0.567 0.154 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.344 1.712 2.668 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.951 0.317 1.799 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.772 3.127 0.633 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.216 2.435 1.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.244 2.253 -1.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.188 0.707 -0.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.789 1.377 -1.033 1.00 0.00 H new ATOM 111 N LEU A 9 5.559 1.168 2.833 1.00 0.00 N ATOM 112 CA LEU A 9 4.841 0.267 3.781 1.00 0.00 C ATOM 113 C LEU A 9 3.389 -0.159 3.404 1.00 0.00 C ATOM 114 O LEU A 9 3.035 -1.324 3.605 1.00 0.00 O ATOM 115 CB LEU A 9 4.971 0.795 5.243 1.00 0.00 C ATOM 116 CG LEU A 9 4.109 2.003 5.725 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.257 2.186 7.249 1.00 0.00 C ATOM 118 CD2 LEU A 9 4.430 3.336 5.018 1.00 0.00 C ATOM 0 H LEU A 9 5.843 2.053 3.252 1.00 0.00 H new ATOM 0 HA LEU A 9 5.363 -0.686 3.695 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.755 -0.041 5.908 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.016 1.063 5.397 1.00 0.00 H new ATOM 0 HG LEU A 9 3.082 1.753 5.460 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.651 3.032 7.574 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.922 1.282 7.758 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.303 2.373 7.493 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.786 4.122 5.413 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.473 3.599 5.194 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.258 3.230 3.947 1.00 0.00 H new ATOM 130 N ILE A 10 2.567 0.767 2.869 1.00 0.00 N ATOM 131 CA ILE A 10 1.165 0.469 2.451 1.00 0.00 C ATOM 132 C ILE A 10 1.190 -0.081 0.986 1.00 0.00 C ATOM 133 O ILE A 10 1.186 0.678 0.013 1.00 0.00 O ATOM 134 CB ILE A 10 0.204 1.679 2.740 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.303 1.367 2.489 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.573 3.000 2.020 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.927 0.318 3.425 1.00 0.00 C ATOM 0 H ILE A 10 2.845 1.736 2.712 1.00 0.00 H new ATOM 0 HA ILE A 10 0.724 -0.323 3.056 1.00 0.00 H new ATOM 0 HB ILE A 10 0.358 1.833 3.808 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.868 2.294 2.583 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.419 1.025 1.460 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.149 3.772 2.284 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.570 3.316 2.327 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.558 2.843 0.941 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.976 0.176 3.165 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.396 -0.628 3.317 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.852 0.661 4.457 1.00 0.00 H new ATOM 149 N ASP A 11 1.247 -1.420 0.866 1.00 0.00 N ATOM 150 CA ASP A 11 1.292 -2.134 -0.441 1.00 0.00 C ATOM 151 C ASP A 11 0.253 -3.298 -0.393 1.00 0.00 C ATOM 152 O ASP A 11 0.609 -4.469 -0.237 1.00 0.00 O ATOM 153 CB ASP A 11 2.776 -2.560 -0.731 1.00 0.00 C ATOM 154 CG ASP A 11 3.451 -1.817 -1.899 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.802 -2.441 -2.902 1.00 0.00 O ATOM 0 H ASP A 11 1.264 -2.047 1.670 1.00 0.00 H new ATOM 0 HA ASP A 11 1.002 -1.507 -1.284 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.367 -2.400 0.171 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.797 -3.630 -0.940 1.00 0.00 H new ATOM 160 N THR A 12 -1.049 -2.962 -0.516 1.00 0.00 N ATOM 161 CA THR A 12 -2.172 -3.945 -0.483 1.00 0.00 C ATOM 162 C THR A 12 -3.455 -3.381 -1.174 1.00 0.00 C ATOM 163 O THR A 12 -4.076 -4.101 -1.957 1.00 0.00 O ATOM 164 CB THR A 12 -2.431 -4.553 0.935 1.00 0.00 C ATOM 165 OG1 THR A 12 -3.416 -5.578 0.845 1.00 0.00 O ATOM 166 CG2 THR A 12 -2.864 -3.578 2.046 1.00 0.00 C ATOM 0 H THR A 12 -1.360 -1.999 -0.642 1.00 0.00 H new ATOM 0 HA THR A 12 -1.855 -4.799 -1.081 1.00 0.00 H new ATOM 0 HB THR A 12 -1.450 -4.920 1.237 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.239 -6.134 0.057 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.010 -4.128 2.976 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.091 -2.822 2.188 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.798 -3.093 1.761 1.00 0.00 H new ATOM 174 N THR A 13 -3.863 -2.133 -0.865 1.00 0.00 N ATOM 175 CA THR A 13 -5.060 -1.466 -1.455 1.00 0.00 C ATOM 176 C THR A 13 -4.645 -0.039 -1.938 1.00 0.00 C ATOM 177 O THR A 13 -4.689 0.220 -3.144 1.00 0.00 O ATOM 178 CB THR A 13 -6.258 -1.529 -0.456 1.00 0.00 C ATOM 179 OG1 THR A 13 -6.639 -2.890 -0.265 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.523 -0.770 -0.895 1.00 0.00 C ATOM 0 H THR A 13 -3.370 -1.546 -0.192 1.00 0.00 H new ATOM 0 HA THR A 13 -5.426 -1.985 -2.341 1.00 0.00 H new ATOM 0 HB THR A 13 -5.890 -1.047 0.450 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.904 -3.279 -1.124 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.294 -0.877 -0.132 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.286 0.286 -1.027 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.885 -1.181 -1.837 1.00 0.00 H new ATOM 188 N ALA A 14 -4.253 0.877 -1.022 1.00 0.00 N ATOM 189 CA ALA A 14 -3.841 2.256 -1.377 1.00 0.00 C ATOM 190 C ALA A 14 -2.348 2.318 -1.776 1.00 0.00 C ATOM 191 O ALA A 14 -1.419 2.030 -1.018 1.00 0.00 O ATOM 192 CB ALA A 14 -4.135 3.179 -0.181 1.00 0.00 C ATOM 193 OXT ALA A 14 -2.174 2.732 -3.071 1.00 0.00 O ATOM 0 H ALA A 14 -4.213 0.683 -0.021 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.409 2.589 -2.246 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.837 4.198 -0.426 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.202 3.156 0.042 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.575 2.837 0.689 1.00 0.00 H new TER 200 ALA A 14