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 180:sc= 0 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 -6.614 3.755 -1.772 1.00 0.00 C HETATM 2 O ACE A 1 -6.049 4.536 -2.539 1.00 0.00 O HETATM 3 CH3 ACE A 1 -8.050 4.010 -1.326 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.680 3.175 -1.633 1.00 0.00 H new HETATM 0 H2 ACE A 1 -8.082 4.109 -0.241 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.416 4.928 -1.785 1.00 0.00 H new ATOM 7 N ILE A 2 -6.049 2.643 -1.283 1.00 0.00 N ATOM 8 CA ILE A 2 -4.651 2.228 -1.613 1.00 0.00 C ATOM 9 C ILE A 2 -4.750 1.291 -2.855 1.00 0.00 C ATOM 10 O ILE A 2 -5.114 0.118 -2.728 1.00 0.00 O ATOM 11 CB ILE A 2 -3.905 1.554 -0.403 1.00 0.00 C ATOM 12 CG1 ILE A 2 -4.002 2.301 0.963 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.426 1.218 -0.735 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.392 3.711 1.038 1.00 0.00 C ATOM 0 H ILE A 2 -6.530 2.002 -0.653 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.041 3.103 -1.838 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.463 0.628 -0.259 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.055 2.374 1.234 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.520 1.684 1.721 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.955 0.755 0.132 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.390 0.529 -1.579 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.893 2.134 -0.991 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.529 4.114 2.042 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.327 3.659 0.810 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.887 4.360 0.316 1.00 0.00 H new ATOM 26 N TRP A 3 -4.418 1.823 -4.044 1.00 0.00 N ATOM 27 CA TRP A 3 -4.478 1.050 -5.315 1.00 0.00 C ATOM 28 C TRP A 3 -3.029 0.738 -5.770 1.00 0.00 C ATOM 29 O TRP A 3 -2.371 1.559 -6.418 1.00 0.00 O ATOM 30 CB TRP A 3 -5.324 1.807 -6.380 1.00 0.00 C ATOM 31 CG TRP A 3 -6.816 1.938 -6.027 1.00 0.00 C ATOM 32 CD1 TRP A 3 -7.434 3.076 -5.467 1.00 0.00 C ATOM 33 CD2 TRP A 3 -7.805 0.969 -6.083 1.00 0.00 C ATOM 34 NE1 TRP A 3 -8.791 2.844 -5.171 1.00 0.00 N ATOM 35 CE2 TRP A 3 -8.997 1.529 -5.556 1.00 0.00 C ATOM 36 CE3 TRP A 3 -7.773 -0.383 -6.505 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -10.163 0.735 -5.442 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -8.936 -1.145 -6.387 1.00 0.00 C ATOM 39 CH2 TRP A 3 -10.113 -0.596 -5.862 1.00 0.00 C ATOM 0 H TRP A 3 -4.104 2.786 -4.160 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.988 0.098 -5.168 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.906 2.804 -6.517 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.233 1.289 -7.335 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.927 4.013 -5.287 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -9.466 3.493 -4.767 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.869 -0.814 -6.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -11.074 1.151 -5.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.929 -2.177 -6.706 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -10.996 -1.212 -5.781 1.00 0.00 H new ATOM 50 N GLY A 4 -2.541 -0.461 -5.402 1.00 0.00 N ATOM 51 CA GLY A 4 -1.173 -0.912 -5.741 1.00 0.00 C ATOM 52 C GLY A 4 -0.182 -0.645 -4.595 1.00 0.00 C ATOM 53 O GLY A 4 -0.012 -1.496 -3.716 1.00 0.00 O ATOM 0 H GLY A 4 -3.077 -1.142 -4.865 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.188 -1.978 -5.968 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.834 -0.399 -6.641 1.00 0.00 H new HETATM 57 N DAB A 5 0.474 0.531 -4.623 1.00 0.00 N HETATM 58 CA DAB A 5 1.457 0.928 -3.584 1.00 0.00 C HETATM 59 C DAB A 5 1.433 2.468 -3.383 1.00 0.00 C HETATM 60 O DAB A 5 1.608 3.236 -4.335 1.00 0.00 O HETATM 61 CB DAB A 5 2.889 0.431 -3.953 1.00 0.00 C HETATM 62 CG DAB A 5 3.946 0.475 -2.814 1.00 0.00 C HETATM 63 ND DAB A 5 3.602 -0.350 -1.633 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.905 0.140 -3.210 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.077 1.509 -2.495 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.814 -0.596 -4.311 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.256 1.032 -4.785 1.00 0.00 H new HETATM 0 HA DAB A 5 1.177 0.455 -2.643 1.00 0.00 H new HETATM 0 H DAB A 5 -0.094 1.241 -5.086 1.00 0.00 H new ATOM 71 N SER A 6 1.236 2.896 -2.125 1.00 0.00 N ATOM 72 CA SER A 6 1.218 4.335 -1.748 1.00 0.00 C ATOM 73 C SER A 6 2.472 4.582 -0.857 1.00 0.00 C ATOM 74 O SER A 6 2.404 4.512 0.375 1.00 0.00 O ATOM 75 CB SER A 6 -0.118 4.688 -1.057 1.00 0.00 C ATOM 76 OG SER A 6 -1.211 4.571 -1.963 1.00 0.00 O ATOM 0 H SER A 6 1.085 2.265 -1.338 1.00 0.00 H new ATOM 0 HA SER A 6 1.272 4.993 -2.616 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.276 4.027 -0.205 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.072 5.705 -0.667 1.00 0.00 H new ATOM 0 HG SER A 6 -2.045 4.798 -1.501 1.00 0.00 H new ATOM 82 N GLY A 7 3.626 4.847 -1.502 1.00 0.00 N ATOM 83 CA GLY A 7 4.908 5.076 -0.799 1.00 0.00 C ATOM 84 C GLY A 7 5.760 3.794 -0.816 1.00 0.00 C ATOM 85 O GLY A 7 6.506 3.559 -1.771 1.00 0.00 O ATOM 0 H GLY A 7 3.698 4.908 -2.518 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.453 5.890 -1.277 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.717 5.381 0.230 1.00 0.00 H new ATOM 89 N LYS A 8 5.636 2.984 0.249 1.00 0.00 N ATOM 90 CA LYS A 8 6.379 1.696 0.383 1.00 0.00 C ATOM 91 C LYS A 8 5.767 0.770 1.480 1.00 0.00 C ATOM 92 O LYS A 8 5.350 -0.342 1.143 1.00 0.00 O ATOM 93 CB LYS A 8 7.922 1.868 0.542 1.00 0.00 C ATOM 94 CG LYS A 8 8.795 0.589 0.438 1.00 0.00 C ATOM 95 CD LYS A 8 8.822 -0.128 -0.936 1.00 0.00 C ATOM 96 CE LYS A 8 7.791 -1.265 -1.100 1.00 0.00 C ATOM 97 NZ LYS A 8 7.901 -1.904 -2.428 1.00 0.00 N ATOM 0 H LYS A 8 5.027 3.191 1.040 1.00 0.00 H new ATOM 0 HA LYS A 8 6.247 1.189 -0.573 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.263 2.572 -0.217 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.112 2.328 1.512 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.819 0.854 0.703 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.446 -0.123 1.186 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.652 0.612 -1.718 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.820 -0.537 -1.096 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.944 -2.012 -0.321 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.785 -0.868 -0.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.195 -2.664 -2.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.731 -1.195 -3.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.854 -2.304 -2.543 1.00 0.00 H new ATOM 111 N LEU A 9 5.721 1.186 2.770 1.00 0.00 N ATOM 112 CA LEU A 9 5.157 0.358 3.882 1.00 0.00 C ATOM 113 C LEU A 9 3.671 -0.100 3.727 1.00 0.00 C ATOM 114 O LEU A 9 3.347 -1.229 4.106 1.00 0.00 O ATOM 115 CB LEU A 9 5.525 0.967 5.272 1.00 0.00 C ATOM 116 CG LEU A 9 4.845 2.244 5.855 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.816 3.460 4.909 1.00 0.00 C ATOM 118 CD2 LEU A 9 3.455 1.987 6.469 1.00 0.00 C ATOM 0 H LEU A 9 6.069 2.095 3.074 1.00 0.00 H new ATOM 0 HA LEU A 9 5.659 -0.607 3.811 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.372 0.175 6.005 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.595 1.174 5.244 1.00 0.00 H new ATOM 0 HG LEU A 9 5.516 2.516 6.670 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.323 4.296 5.406 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.836 3.743 4.648 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.268 3.203 4.003 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.048 2.923 6.852 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.788 1.587 5.705 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.544 1.269 7.284 1.00 0.00 H new ATOM 130 N ILE A 10 2.796 0.758 3.168 1.00 0.00 N ATOM 131 CA ILE A 10 1.364 0.429 2.914 1.00 0.00 C ATOM 132 C ILE A 10 1.292 0.010 1.409 1.00 0.00 C ATOM 133 O ILE A 10 1.214 0.852 0.507 1.00 0.00 O ATOM 134 CB ILE A 10 0.400 1.567 3.406 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.108 1.207 3.287 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.638 2.961 2.772 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.589 0.015 4.130 1.00 0.00 C ATOM 0 H ILE A 10 3.054 1.701 2.877 1.00 0.00 H new ATOM 0 HA ILE A 10 0.993 -0.408 3.505 1.00 0.00 H new ATOM 0 HB ILE A 10 0.667 1.642 4.460 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.693 2.083 3.567 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.329 0.998 2.240 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.079 3.673 3.179 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.650 3.296 2.999 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.511 2.896 1.691 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.655 -0.141 3.965 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.042 -0.881 3.838 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.411 0.221 5.186 1.00 0.00 H new ATOM 149 N ASP A 11 1.356 -1.314 1.164 1.00 0.00 N ATOM 150 CA ASP A 11 1.355 -1.899 -0.202 1.00 0.00 C ATOM 151 C ASP A 11 0.237 -2.977 -0.350 1.00 0.00 C ATOM 152 O ASP A 11 0.501 -4.181 -0.281 1.00 0.00 O ATOM 153 CB ASP A 11 2.815 -2.396 -0.517 1.00 0.00 C ATOM 154 CG ASP A 11 3.537 -1.691 -1.683 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.997 -2.354 -2.616 1.00 0.00 O ATOM 0 H ASP A 11 1.410 -2.013 1.905 1.00 0.00 H new ATOM 0 HA ASP A 11 1.099 -1.157 -0.958 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.419 -2.277 0.382 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.774 -3.463 -0.734 1.00 0.00 H new ATOM 160 N THR A 12 -1.019 -2.524 -0.548 1.00 0.00 N ATOM 161 CA THR A 12 -2.200 -3.412 -0.741 1.00 0.00 C ATOM 162 C THR A 12 -2.895 -3.049 -2.093 1.00 0.00 C ATOM 163 O THR A 12 -2.996 -1.878 -2.477 1.00 0.00 O ATOM 164 CB THR A 12 -3.142 -3.398 0.501 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.134 -4.407 0.349 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.869 -2.078 0.817 1.00 0.00 C ATOM 0 H THR A 12 -1.250 -1.531 -0.580 1.00 0.00 H new ATOM 0 HA THR A 12 -1.882 -4.452 -0.817 1.00 0.00 H new ATOM 0 HB THR A 12 -2.465 -3.565 1.338 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.727 -4.403 1.129 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.490 -2.208 1.704 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.135 -1.293 1.000 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.498 -1.797 -0.028 1.00 0.00 H new ATOM 174 N THR A 13 -3.395 -4.076 -2.803 1.00 0.00 N ATOM 175 CA THR A 13 -4.084 -3.906 -4.120 1.00 0.00 C ATOM 176 C THR A 13 -5.479 -3.203 -4.067 1.00 0.00 C ATOM 177 O THR A 13 -5.726 -2.322 -4.894 1.00 0.00 O ATOM 178 CB THR A 13 -4.160 -5.248 -4.913 1.00 0.00 C ATOM 179 OG1 THR A 13 -4.856 -6.246 -4.170 1.00 0.00 O ATOM 180 CG2 THR A 13 -2.798 -5.825 -5.339 1.00 0.00 C ATOM 0 H THR A 13 -3.340 -5.046 -2.493 1.00 0.00 H new ATOM 0 HA THR A 13 -3.444 -3.209 -4.661 1.00 0.00 H new ATOM 0 HB THR A 13 -4.699 -4.988 -5.824 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.891 -7.076 -4.690 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.952 -6.757 -5.883 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.285 -5.110 -5.982 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.192 -6.018 -4.454 1.00 0.00 H new ATOM 188 N ALA A 14 -6.377 -3.579 -3.131 1.00 0.00 N ATOM 189 CA ALA A 14 -7.725 -2.970 -3.012 1.00 0.00 C ATOM 190 C ALA A 14 -7.691 -1.635 -2.230 1.00 0.00 C ATOM 191 O ALA A 14 -7.325 -1.549 -1.052 1.00 0.00 O ATOM 192 CB ALA A 14 -8.666 -3.987 -2.343 1.00 0.00 C ATOM 193 OXT ALA A 14 -8.114 -0.579 -3.017 1.00 0.00 O ATOM 0 H ALA A 14 -6.193 -4.307 -2.441 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.094 -2.728 -4.009 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.662 -3.554 -2.248 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.719 -4.889 -2.952 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.285 -4.240 -1.354 1.00 0.00 H new TER 200 ALA A 14