USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, 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 11 DAB HD2 : A 11 DAB ND : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB 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 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 42:sc= 0.13 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 8.803 8.108 0.096 1.00 0.00 C HETATM 2 O ACE A 1 8.588 7.214 -0.725 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.188 8.734 0.204 1.00 0.00 C HETATM 0 H1 ACE A 1 10.121 9.803 -0.001 1.00 0.00 H new HETATM 0 H2 ACE A 1 10.579 8.581 1.210 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.856 8.267 -0.520 1.00 0.00 H new ATOM 7 N ILE A 2 7.866 8.613 0.916 1.00 0.00 N ATOM 8 CA ILE A 2 6.460 8.112 0.952 1.00 0.00 C ATOM 9 C ILE A 2 5.673 8.684 -0.273 1.00 0.00 C ATOM 10 O ILE A 2 5.413 9.890 -0.343 1.00 0.00 O ATOM 11 CB ILE A 2 5.741 8.401 2.323 1.00 0.00 C ATOM 12 CG1 ILE A 2 6.542 8.056 3.618 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.335 7.747 2.400 1.00 0.00 C ATOM 14 CD1 ILE A 2 7.011 6.600 3.790 1.00 0.00 C ATOM 0 H ILE A 2 8.048 9.373 1.571 1.00 0.00 H new ATOM 0 HA ILE A 2 6.482 7.025 0.874 1.00 0.00 H new ATOM 0 HB ILE A 2 5.657 9.488 2.312 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.421 8.700 3.653 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.923 8.315 4.477 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.880 7.975 3.364 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.707 8.139 1.600 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.430 6.667 2.290 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.554 6.501 4.730 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.145 5.938 3.799 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.667 6.329 2.963 1.00 0.00 H new ATOM 26 N TRP A 3 5.279 7.800 -1.207 1.00 0.00 N ATOM 27 CA TRP A 3 4.536 8.194 -2.449 1.00 0.00 C ATOM 28 C TRP A 3 2.987 7.961 -2.465 1.00 0.00 C ATOM 29 O TRP A 3 2.356 8.226 -3.493 1.00 0.00 O ATOM 30 CB TRP A 3 5.209 7.486 -3.668 1.00 0.00 C ATOM 31 CG TRP A 3 6.714 7.737 -3.871 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.334 9.003 -3.914 1.00 0.00 C ATOM 33 CD2 TRP A 3 7.748 6.817 -3.904 1.00 0.00 C ATOM 34 NE1 TRP A 3 8.735 8.899 -3.992 1.00 0.00 N ATOM 35 CE2 TRP A 3 8.970 7.534 -3.976 1.00 0.00 C ATOM 36 CE3 TRP A 3 7.752 5.402 -3.805 1.00 0.00 C ATOM 37 CZ2 TRP A 3 10.201 6.839 -3.948 1.00 0.00 C ATOM 38 CZ3 TRP A 3 8.980 4.738 -3.783 1.00 0.00 C ATOM 39 CH2 TRP A 3 10.187 5.447 -3.852 1.00 0.00 C ATOM 0 H TRP A 3 5.458 6.798 -1.137 1.00 0.00 H new ATOM 0 HA TRP A 3 4.615 9.280 -2.496 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.054 6.412 -3.565 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.687 7.798 -4.573 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.798 9.940 -3.890 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.419 9.654 -4.047 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.825 4.850 -3.748 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 11.136 7.376 -4.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 9.000 3.661 -3.712 1.00 0.00 H new ATOM 0 HH2 TRP A 3 11.122 4.907 -3.831 1.00 0.00 H new ATOM 50 N GLY A 4 2.367 7.509 -1.358 1.00 0.00 N ATOM 51 CA GLY A 4 0.902 7.251 -1.292 1.00 0.00 C ATOM 52 C GLY A 4 0.593 5.764 -1.549 1.00 0.00 C ATOM 53 O GLY A 4 0.616 5.330 -2.705 1.00 0.00 O ATOM 0 H GLY A 4 2.857 7.311 -0.486 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.521 7.542 -0.313 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.387 7.866 -2.030 1.00 0.00 H new ATOM 57 N ASP A 5 0.306 5.001 -0.479 1.00 0.00 N ATOM 58 CA ASP A 5 0.005 3.545 -0.584 1.00 0.00 C ATOM 59 C ASP A 5 -1.261 3.208 0.253 1.00 0.00 C ATOM 60 O ASP A 5 -1.265 3.355 1.480 1.00 0.00 O ATOM 61 CB ASP A 5 1.212 2.688 -0.108 1.00 0.00 C ATOM 62 CG ASP A 5 2.447 2.720 -1.031 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.439 2.075 -2.082 1.00 0.00 O ATOM 0 H ASP A 5 0.274 5.361 0.475 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.182 3.306 -1.631 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.511 3.029 0.883 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.884 1.654 -0.003 1.00 0.00 H new ATOM 68 N SER A 6 -2.323 2.736 -0.429 1.00 0.00 N ATOM 69 CA SER A 6 -3.606 2.350 0.200 1.00 0.00 C ATOM 70 C SER A 6 -3.707 0.797 0.220 1.00 0.00 C ATOM 71 O SER A 6 -4.248 0.175 -0.700 1.00 0.00 O ATOM 72 CB SER A 6 -4.785 3.026 -0.541 1.00 0.00 C ATOM 73 OG SER A 6 -4.740 4.443 -0.398 1.00 0.00 O ATOM 0 H SER A 6 -2.316 2.610 -1.441 1.00 0.00 H new ATOM 0 HA SER A 6 -3.653 2.698 1.232 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.752 2.763 -1.598 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.729 2.648 -0.148 1.00 0.00 H new ATOM 0 HG SER A 6 -5.495 4.844 -0.877 1.00 0.00 H new ATOM 79 N GLY A 7 -3.162 0.191 1.288 1.00 0.00 N ATOM 80 CA GLY A 7 -3.150 -1.280 1.471 1.00 0.00 C ATOM 81 C GLY A 7 -1.758 -1.730 1.942 1.00 0.00 C ATOM 82 O GLY A 7 -1.487 -1.731 3.145 1.00 0.00 O ATOM 0 H GLY A 7 -2.717 0.701 2.051 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.904 -1.572 2.202 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.406 -1.775 0.534 1.00 0.00 H new ATOM 86 N LYS A 8 -0.882 -2.104 0.988 1.00 0.00 N ATOM 87 CA LYS A 8 0.504 -2.537 1.284 1.00 0.00 C ATOM 88 C LYS A 8 1.411 -1.272 1.318 1.00 0.00 C ATOM 89 O LYS A 8 1.711 -0.685 0.274 1.00 0.00 O ATOM 90 CB LYS A 8 0.955 -3.594 0.240 1.00 0.00 C ATOM 91 CG LYS A 8 2.284 -4.302 0.595 1.00 0.00 C ATOM 92 CD LYS A 8 2.731 -5.315 -0.476 1.00 0.00 C ATOM 93 CE LYS A 8 4.025 -6.051 -0.084 1.00 0.00 C ATOM 94 NZ LYS A 8 4.444 -6.988 -1.147 1.00 0.00 N ATOM 0 H LYS A 8 -1.111 -2.116 -0.006 1.00 0.00 H new ATOM 0 HA LYS A 8 0.575 -3.022 2.257 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.172 -4.345 0.137 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.062 -3.109 -0.730 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.065 -3.553 0.727 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.172 -4.816 1.549 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.936 -6.044 -0.637 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.884 -4.796 -1.422 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.818 -5.326 0.100 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.869 -6.597 0.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.318 -7.472 -0.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.695 -7.692 -1.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.614 -6.461 -2.027 1.00 0.00 H new ATOM 108 N LEU A 9 1.846 -0.874 2.528 1.00 0.00 N ATOM 109 CA LEU A 9 2.697 0.326 2.738 1.00 0.00 C ATOM 110 C LEU A 9 4.196 -0.033 2.530 1.00 0.00 C ATOM 111 O LEU A 9 4.915 -0.435 3.451 1.00 0.00 O ATOM 112 CB LEU A 9 2.404 0.966 4.130 1.00 0.00 C ATOM 113 CG LEU A 9 1.196 1.945 4.221 1.00 0.00 C ATOM 114 CD1 LEU A 9 -0.177 1.289 3.975 1.00 0.00 C ATOM 115 CD2 LEU A 9 1.184 2.658 5.587 1.00 0.00 C ATOM 0 H LEU A 9 1.621 -1.370 3.390 1.00 0.00 H new ATOM 0 HA LEU A 9 2.452 1.083 1.993 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.241 0.160 4.845 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.298 1.501 4.451 1.00 0.00 H new ATOM 0 HG LEU A 9 1.345 2.661 3.412 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.960 2.043 4.057 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.198 0.852 2.977 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.345 0.508 4.717 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.334 3.339 5.635 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.102 1.918 6.383 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.108 3.223 5.711 1.00 0.00 H new ATOM 127 N ILE A 10 4.619 0.110 1.268 1.00 0.00 N ATOM 128 CA ILE A 10 6.016 -0.144 0.821 1.00 0.00 C ATOM 129 C ILE A 10 6.340 0.957 -0.239 1.00 0.00 C ATOM 130 O ILE A 10 6.246 0.729 -1.448 1.00 0.00 O ATOM 131 CB ILE A 10 6.271 -1.654 0.437 1.00 0.00 C ATOM 132 CG1 ILE A 10 7.772 -2.063 0.448 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.549 -2.215 -0.818 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.672 -1.494 -0.663 1.00 0.00 C ATOM 0 H ILE A 10 4.003 0.408 0.512 1.00 0.00 H new ATOM 0 HA ILE A 10 6.749 -0.040 1.621 1.00 0.00 H new ATOM 0 HB ILE A 10 5.767 -2.149 1.268 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.194 -1.766 1.408 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.825 -3.151 0.399 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.820 -3.262 -0.956 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.470 -2.134 -0.684 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.849 -1.644 -1.696 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.690 -1.862 -0.531 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.295 -1.811 -1.635 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.670 -0.405 -0.611 1.00 0.00 H new HETATM 146 N DAB A 11 6.701 2.167 0.240 1.00 0.00 N HETATM 147 CA DAB A 11 7.039 3.326 -0.627 1.00 0.00 C HETATM 148 C DAB A 11 8.272 4.026 0.036 1.00 0.00 C HETATM 149 O DAB A 11 8.075 4.842 0.943 1.00 0.00 O HETATM 150 CB DAB A 11 5.843 4.313 -0.769 1.00 0.00 C HETATM 151 CG DAB A 11 4.602 3.810 -1.544 1.00 0.00 C HETATM 152 ND DAB A 11 3.474 3.491 -0.645 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.290 4.570 -2.260 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.869 2.923 -2.118 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.575 3.613 0.363 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.522 4.602 0.232 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.206 5.216 -1.261 1.00 0.00 H new HETATM 0 HA DAB A 11 7.269 2.993 -1.639 1.00 0.00 H new HETATM 0 H DAB A 11 7.251 1.979 1.078 1.00 0.00 H new ATOM 160 N THR A 12 9.537 3.711 -0.341 1.00 0.00 N ATOM 161 CA THR A 12 10.742 4.356 0.254 1.00 0.00 C ATOM 162 C THR A 12 11.948 4.288 -0.736 1.00 0.00 C ATOM 163 O THR A 12 12.089 3.342 -1.520 1.00 0.00 O ATOM 164 CB THR A 12 11.071 3.832 1.693 1.00 0.00 C ATOM 165 OG1 THR A 12 12.016 4.703 2.305 1.00 0.00 O ATOM 166 CG2 THR A 12 11.614 2.394 1.817 1.00 0.00 C ATOM 0 H THR A 12 9.752 3.014 -1.054 1.00 0.00 H new ATOM 0 HA THR A 12 10.516 5.412 0.403 1.00 0.00 H new ATOM 0 HB THR A 12 10.099 3.815 2.186 1.00 0.00 H new ATOM 0 HG1 THR A 12 12.223 4.379 3.207 1.00 0.00 H new ATOM 0 HG21 THR A 12 11.798 2.164 2.866 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.883 1.693 1.414 1.00 0.00 H new ATOM 0 HG23 THR A 12 12.546 2.307 1.258 1.00 0.00 H new ATOM 174 N THR A 13 12.832 5.301 -0.670 1.00 0.00 N ATOM 175 CA THR A 13 14.047 5.386 -1.533 1.00 0.00 C ATOM 176 C THR A 13 15.172 4.461 -0.970 1.00 0.00 C ATOM 177 O THR A 13 15.727 4.718 0.103 1.00 0.00 O ATOM 178 CB THR A 13 14.554 6.854 -1.694 1.00 0.00 C ATOM 179 OG1 THR A 13 14.758 7.482 -0.430 1.00 0.00 O ATOM 180 CG2 THR A 13 13.638 7.758 -2.534 1.00 0.00 C ATOM 0 H THR A 13 12.734 6.084 -0.024 1.00 0.00 H new ATOM 0 HA THR A 13 13.771 5.039 -2.529 1.00 0.00 H new ATOM 0 HB THR A 13 15.497 6.747 -2.231 1.00 0.00 H new ATOM 0 HG1 THR A 13 15.182 6.848 0.186 1.00 0.00 H new ATOM 0 HG21 THR A 13 14.068 8.758 -2.593 1.00 0.00 H new ATOM 0 HG22 THR A 13 13.541 7.345 -3.538 1.00 0.00 H new ATOM 0 HG23 THR A 13 12.654 7.813 -2.068 1.00 0.00 H new ATOM 188 N ALA A 14 15.494 3.385 -1.714 1.00 0.00 N ATOM 189 CA ALA A 14 16.537 2.409 -1.317 1.00 0.00 C ATOM 190 C ALA A 14 17.904 2.790 -1.931 1.00 0.00 C ATOM 191 O ALA A 14 18.154 2.753 -3.137 1.00 0.00 O ATOM 192 CB ALA A 14 16.086 1.003 -1.752 1.00 0.00 C ATOM 193 OXT ALA A 14 18.807 3.181 -0.978 1.00 0.00 O ATOM 0 H ALA A 14 15.044 3.165 -2.602 1.00 0.00 H new ATOM 0 HA ALA A 14 16.665 2.419 -0.235 1.00 0.00 H new ATOM 0 HB1 ALA A 14 16.844 0.273 -1.467 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.143 0.756 -1.264 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.952 0.982 -2.833 1.00 0.00 H new TER 200 ALA A 14