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 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 Single : A 6 SER OG : rot 89:sc= 0.834 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -55:sc= 0.284 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.586 1.648 -6.025 1.00 0.00 C HETATM 2 O ACE A 1 -8.170 0.904 -5.135 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.638 2.709 -5.717 1.00 0.00 C HETATM 0 H1 ACE A 1 -9.237 3.696 -5.948 1.00 0.00 H new HETATM 0 H2 ACE A 1 -10.526 2.527 -6.322 1.00 0.00 H new HETATM 0 H3 ACE A 1 -9.903 2.663 -4.661 1.00 0.00 H new ATOM 7 N ILE A 2 -8.168 1.604 -7.298 1.00 0.00 N ATOM 8 CA ILE A 2 -7.140 0.631 -7.782 1.00 0.00 C ATOM 9 C ILE A 2 -5.763 1.364 -7.731 1.00 0.00 C ATOM 10 O ILE A 2 -5.496 2.276 -8.522 1.00 0.00 O ATOM 11 CB ILE A 2 -7.480 0.027 -9.195 1.00 0.00 C ATOM 12 CG1 ILE A 2 -8.910 -0.587 -9.335 1.00 0.00 C ATOM 13 CG2 ILE A 2 -6.426 -1.008 -9.669 1.00 0.00 C ATOM 14 CD1 ILE A 2 -9.279 -1.735 -8.376 1.00 0.00 C ATOM 0 H ILE A 2 -8.519 2.228 -8.025 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.115 -0.247 -7.136 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.454 0.902 -9.845 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.637 0.214 -9.199 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.023 -0.950 -10.356 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.709 -1.393 -10.649 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.450 -0.528 -9.736 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.378 -1.831 -8.956 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -10.297 -2.067 -8.581 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.590 -2.567 -8.522 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -9.212 -1.384 -7.346 1.00 0.00 H new ATOM 26 N TRP A 3 -4.905 0.937 -6.790 1.00 0.00 N ATOM 27 CA TRP A 3 -3.553 1.521 -6.583 1.00 0.00 C ATOM 28 C TRP A 3 -2.556 0.392 -6.194 1.00 0.00 C ATOM 29 O TRP A 3 -2.858 -0.425 -5.318 1.00 0.00 O ATOM 30 CB TRP A 3 -3.591 2.688 -5.540 1.00 0.00 C ATOM 31 CG TRP A 3 -4.118 2.403 -4.117 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.436 2.649 -3.676 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.447 1.901 -3.011 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.607 2.315 -2.320 1.00 0.00 N ATOM 35 CE2 TRP A 3 -4.361 1.852 -1.928 1.00 0.00 C ATOM 36 CE3 TRP A 3 -2.113 1.451 -2.841 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -3.948 1.347 -0.672 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.731 0.951 -1.596 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.632 0.901 -0.528 1.00 0.00 C ATOM 0 H TRP A 3 -5.122 0.176 -6.146 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.203 1.968 -7.514 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.577 3.076 -5.444 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.200 3.487 -5.962 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.220 3.046 -4.304 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.453 2.395 -1.756 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.408 1.494 -3.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.637 1.307 0.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.721 0.596 -1.454 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.305 0.511 0.425 1.00 0.00 H new ATOM 50 N GLY A 4 -1.362 0.349 -6.821 1.00 0.00 N ATOM 51 CA GLY A 4 -0.328 -0.673 -6.505 1.00 0.00 C ATOM 52 C GLY A 4 0.325 -0.487 -5.116 1.00 0.00 C ATOM 53 O GLY A 4 0.094 -1.301 -4.217 1.00 0.00 O ATOM 0 H GLY A 4 -1.085 1.007 -7.549 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.781 -1.663 -6.554 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.449 -0.640 -7.269 1.00 0.00 H new HETATM 57 N DAB A 5 1.136 0.576 -4.957 1.00 0.00 N HETATM 58 CA DAB A 5 1.804 0.894 -3.669 1.00 0.00 C HETATM 59 C DAB A 5 1.806 2.436 -3.483 1.00 0.00 C HETATM 60 O DAB A 5 2.344 3.176 -4.314 1.00 0.00 O HETATM 61 CB DAB A 5 3.228 0.273 -3.591 1.00 0.00 C HETATM 62 CG DAB A 5 3.811 0.143 -2.159 1.00 0.00 C HETATM 63 ND DAB A 5 3.014 -0.725 -1.258 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.824 -0.253 -2.225 1.00 0.00 H new HETATM 0 HG2 DAB A 5 3.886 1.137 -1.717 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.202 -0.717 -4.047 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.906 0.882 -4.189 1.00 0.00 H new HETATM 0 HA DAB A 5 1.251 0.445 -2.844 1.00 0.00 H new HETATM 0 H DAB A 5 0.775 1.328 -5.544 1.00 0.00 H new ATOM 71 N SER A 6 1.211 2.903 -2.371 1.00 0.00 N ATOM 72 CA SER A 6 1.117 4.352 -2.046 1.00 0.00 C ATOM 73 C SER A 6 2.151 4.702 -0.937 1.00 0.00 C ATOM 74 O SER A 6 1.830 4.705 0.255 1.00 0.00 O ATOM 75 CB SER A 6 -0.342 4.692 -1.657 1.00 0.00 C ATOM 76 OG SER A 6 -1.217 4.581 -2.778 1.00 0.00 O ATOM 0 H SER A 6 0.782 2.297 -1.671 1.00 0.00 H new ATOM 0 HA SER A 6 1.367 4.966 -2.911 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.675 4.021 -0.865 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.387 5.705 -1.257 1.00 0.00 H new ATOM 0 HG SER A 6 -1.553 3.662 -2.841 1.00 0.00 H new ATOM 82 N GLY A 7 3.398 4.994 -1.351 1.00 0.00 N ATOM 83 CA GLY A 7 4.496 5.344 -0.422 1.00 0.00 C ATOM 84 C GLY A 7 5.636 4.320 -0.515 1.00 0.00 C ATOM 85 O GLY A 7 6.507 4.444 -1.381 1.00 0.00 O ATOM 0 H GLY A 7 3.675 4.995 -2.333 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.874 6.339 -0.658 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.117 5.381 0.599 1.00 0.00 H new ATOM 89 N LYS A 8 5.627 3.325 0.390 1.00 0.00 N ATOM 90 CA LYS A 8 6.667 2.259 0.428 1.00 0.00 C ATOM 91 C LYS A 8 6.135 0.974 1.130 1.00 0.00 C ATOM 92 O LYS A 8 5.928 -0.036 0.452 1.00 0.00 O ATOM 93 CB LYS A 8 8.018 2.793 1.010 1.00 0.00 C ATOM 94 CG LYS A 8 9.222 1.820 1.013 1.00 0.00 C ATOM 95 CD LYS A 8 9.721 1.406 -0.388 1.00 0.00 C ATOM 96 CE LYS A 8 10.954 0.487 -0.326 1.00 0.00 C ATOM 97 NZ LYS A 8 11.397 0.103 -1.683 1.00 0.00 N ATOM 0 H LYS A 8 4.912 3.229 1.111 1.00 0.00 H new ATOM 0 HA LYS A 8 6.893 1.961 -0.596 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.302 3.680 0.444 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.840 3.113 2.037 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.046 2.285 1.554 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.944 0.922 1.565 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.918 0.896 -0.920 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.966 2.300 -0.962 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.765 0.996 0.195 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.717 -0.408 0.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.230 -0.516 -1.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.629 -0.402 -2.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.645 0.957 -2.222 1.00 0.00 H new ATOM 111 N LEU A 9 5.922 0.999 2.463 1.00 0.00 N ATOM 112 CA LEU A 9 5.449 -0.190 3.234 1.00 0.00 C ATOM 113 C LEU A 9 3.914 -0.482 3.217 1.00 0.00 C ATOM 114 O LEU A 9 3.560 -1.646 3.432 1.00 0.00 O ATOM 115 CB LEU A 9 6.000 -0.144 4.695 1.00 0.00 C ATOM 116 CG LEU A 9 7.544 -0.081 4.894 1.00 0.00 C ATOM 117 CD1 LEU A 9 7.891 0.113 6.382 1.00 0.00 C ATOM 118 CD2 LEU A 9 8.279 -1.321 4.346 1.00 0.00 C ATOM 0 H LEU A 9 6.068 1.829 3.037 1.00 0.00 H new ATOM 0 HA LEU A 9 5.865 -1.039 2.691 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.564 0.725 5.189 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.632 -1.026 5.218 1.00 0.00 H new ATOM 0 HG LEU A 9 7.889 0.777 4.317 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.974 0.155 6.501 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.451 1.044 6.740 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.494 -0.722 6.960 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.350 -1.214 4.516 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.918 -2.213 4.857 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.089 -1.414 3.277 1.00 0.00 H new ATOM 130 N ILE A 10 3.005 0.494 2.975 1.00 0.00 N ATOM 131 CA ILE A 10 1.533 0.239 2.955 1.00 0.00 C ATOM 132 C ILE A 10 1.124 -0.193 1.510 1.00 0.00 C ATOM 133 O ILE A 10 1.001 0.629 0.596 1.00 0.00 O ATOM 134 CB ILE A 10 0.698 1.407 3.592 1.00 0.00 C ATOM 135 CG1 ILE A 10 0.728 2.781 2.854 1.00 0.00 C ATOM 136 CG2 ILE A 10 1.013 1.594 5.098 1.00 0.00 C ATOM 137 CD1 ILE A 10 -0.537 3.062 2.029 1.00 0.00 C ATOM 0 H ILE A 10 3.259 1.465 2.791 1.00 0.00 H new ATOM 0 HA ILE A 10 1.283 -0.592 3.614 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.326 1.057 3.466 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.857 3.576 3.588 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.596 2.812 2.195 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.413 2.412 5.496 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.777 0.676 5.636 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.071 1.826 5.222 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.447 4.034 1.544 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.657 2.288 1.271 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.407 3.064 2.686 1.00 0.00 H new ATOM 149 N ASP A 11 0.981 -1.516 1.315 1.00 0.00 N ATOM 150 CA ASP A 11 0.612 -2.137 0.015 1.00 0.00 C ATOM 151 C ASP A 11 -0.572 -3.116 0.287 1.00 0.00 C ATOM 152 O ASP A 11 -0.368 -4.328 0.425 1.00 0.00 O ATOM 153 CB ASP A 11 1.865 -2.849 -0.603 1.00 0.00 C ATOM 154 CG ASP A 11 2.919 -2.056 -1.414 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.631 -2.675 -2.209 1.00 0.00 O ATOM 0 H ASP A 11 1.119 -2.199 2.060 1.00 0.00 H new ATOM 0 HA ASP A 11 0.290 -1.395 -0.716 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.393 -3.333 0.218 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.493 -3.641 -1.253 1.00 0.00 H new ATOM 160 N THR A 12 -1.815 -2.592 0.369 1.00 0.00 N ATOM 161 CA THR A 12 -3.032 -3.421 0.628 1.00 0.00 C ATOM 162 C THR A 12 -3.636 -4.001 -0.689 1.00 0.00 C ATOM 163 O THR A 12 -3.715 -5.225 -0.824 1.00 0.00 O ATOM 164 CB THR A 12 -4.082 -2.686 1.521 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.540 -1.482 0.912 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.592 -2.346 2.940 1.00 0.00 C ATOM 0 H THR A 12 -2.011 -1.597 0.260 1.00 0.00 H new ATOM 0 HA THR A 12 -2.709 -4.281 1.214 1.00 0.00 H new ATOM 0 HB THR A 12 -4.893 -3.408 1.615 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.773 -0.911 0.699 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.386 -1.838 3.487 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.322 -3.264 3.462 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.720 -1.695 2.878 1.00 0.00 H new ATOM 174 N THR A 13 -4.062 -3.141 -1.638 1.00 0.00 N ATOM 175 CA THR A 13 -4.646 -3.569 -2.943 1.00 0.00 C ATOM 176 C THR A 13 -3.583 -3.502 -4.092 1.00 0.00 C ATOM 177 O THR A 13 -2.542 -2.845 -3.973 1.00 0.00 O ATOM 178 CB THR A 13 -5.957 -2.759 -3.206 1.00 0.00 C ATOM 179 OG1 THR A 13 -6.662 -3.319 -4.308 1.00 0.00 O ATOM 180 CG2 THR A 13 -5.799 -1.253 -3.480 1.00 0.00 C ATOM 0 H THR A 13 -4.014 -2.128 -1.528 1.00 0.00 H new ATOM 0 HA THR A 13 -4.933 -4.620 -2.909 1.00 0.00 H new ATOM 0 HB THR A 13 -6.494 -2.840 -2.261 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.483 -2.807 -4.465 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.780 -0.808 -3.646 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.324 -0.775 -2.623 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.180 -1.107 -4.365 1.00 0.00 H new ATOM 188 N ALA A 14 -3.863 -4.206 -5.204 1.00 0.00 N ATOM 189 CA ALA A 14 -2.975 -4.243 -6.394 1.00 0.00 C ATOM 190 C ALA A 14 -3.588 -3.416 -7.547 1.00 0.00 C ATOM 191 O ALA A 14 -3.058 -2.405 -8.005 1.00 0.00 O ATOM 192 CB ALA A 14 -2.711 -5.708 -6.787 1.00 0.00 C ATOM 193 OXT ALA A 14 -4.777 -3.926 -8.008 1.00 0.00 O ATOM 0 H ALA A 14 -4.709 -4.767 -5.309 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.014 -3.786 -6.160 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.059 -5.739 -7.660 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.230 -6.226 -5.957 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.656 -6.198 -7.022 1.00 0.00 H new TER 200 ALA A 14