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 -147:sc= 0.82 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.550 1.926 -5.021 1.00 0.00 C HETATM 2 O ACE A 1 -8.445 0.777 -4.590 1.00 0.00 O HETATM 3 CH3 ACE A 1 -9.237 3.002 -4.189 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.535 3.813 -3.992 1.00 0.00 H new HETATM 0 H2 ACE A 1 -10.096 3.391 -4.735 1.00 0.00 H new HETATM 0 H3 ACE A 1 -9.571 2.573 -3.244 1.00 0.00 H new ATOM 7 N ILE A 2 -8.093 2.328 -6.215 1.00 0.00 N ATOM 8 CA ILE A 2 -7.386 1.419 -7.168 1.00 0.00 C ATOM 9 C ILE A 2 -5.925 1.955 -7.258 1.00 0.00 C ATOM 10 O ILE A 2 -5.630 2.877 -8.027 1.00 0.00 O ATOM 11 CB ILE A 2 -8.134 1.303 -8.549 1.00 0.00 C ATOM 12 CG1 ILE A 2 -9.617 0.822 -8.459 1.00 0.00 C ATOM 13 CG2 ILE A 2 -7.372 0.439 -9.588 1.00 0.00 C ATOM 14 CD1 ILE A 2 -9.869 -0.569 -7.847 1.00 0.00 C ATOM 0 H ILE A 2 -8.195 3.283 -6.559 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.373 0.387 -6.819 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.156 2.336 -8.895 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -10.175 1.554 -7.875 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.037 0.830 -9.465 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.942 0.400 -10.517 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.394 0.880 -9.780 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.244 -0.571 -9.198 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -10.939 -0.777 -7.845 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -9.353 -1.326 -8.438 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -9.494 -0.590 -6.824 1.00 0.00 H new ATOM 26 N TRP A 3 -5.024 1.365 -6.453 1.00 0.00 N ATOM 27 CA TRP A 3 -3.588 1.753 -6.401 1.00 0.00 C ATOM 28 C TRP A 3 -2.773 0.563 -5.817 1.00 0.00 C ATOM 29 O TRP A 3 -3.110 0.049 -4.746 1.00 0.00 O ATOM 30 CB TRP A 3 -3.342 3.094 -5.630 1.00 0.00 C ATOM 31 CG TRP A 3 -3.784 3.183 -4.157 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.038 3.647 -3.703 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.087 2.822 -3.013 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.144 3.582 -2.300 1.00 0.00 N ATOM 35 CE2 TRP A 3 -3.926 3.059 -1.895 1.00 0.00 C ATOM 36 CE3 TRP A 3 -1.800 2.255 -2.835 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -3.490 2.710 -0.594 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -1.391 1.921 -1.545 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.223 2.144 -0.440 1.00 0.00 C ATOM 0 H TRP A 3 -5.263 0.604 -5.817 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.242 1.959 -7.414 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.274 3.309 -5.670 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.848 3.889 -6.177 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.821 4.008 -4.353 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.935 3.856 -1.717 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.150 2.085 -3.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.125 2.878 0.263 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.416 1.483 -1.395 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.879 1.874 0.547 1.00 0.00 H new ATOM 50 N GLY A 4 -1.694 0.134 -6.500 1.00 0.00 N ATOM 51 CA GLY A 4 -0.837 -0.981 -6.017 1.00 0.00 C ATOM 52 C GLY A 4 0.008 -0.633 -4.770 1.00 0.00 C ATOM 53 O GLY A 4 -0.244 -1.171 -3.689 1.00 0.00 O ATOM 0 H GLY A 4 -1.391 0.538 -7.386 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.470 -1.838 -5.786 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.169 -1.286 -6.822 1.00 0.00 H new HETATM 57 N DAB A 5 1.002 0.260 -4.939 1.00 0.00 N HETATM 58 CA DAB A 5 1.882 0.711 -3.829 1.00 0.00 C HETATM 59 C DAB A 5 2.118 2.237 -3.990 1.00 0.00 C HETATM 60 O DAB A 5 2.602 2.696 -5.032 1.00 0.00 O HETATM 61 CB DAB A 5 3.204 -0.113 -3.785 1.00 0.00 C HETATM 62 CG DAB A 5 3.745 -0.386 -2.359 1.00 0.00 C HETATM 63 ND DAB A 5 2.848 -1.232 -1.533 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.718 -0.871 -2.436 1.00 0.00 H new HETATM 0 HG2 DAB A 5 3.902 0.566 -1.851 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.039 -1.067 -4.286 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.967 0.418 -4.354 1.00 0.00 H new HETATM 0 HA DAB A 5 1.404 0.534 -2.866 1.00 0.00 H new HETATM 0 H DAB A 5 0.670 0.931 -5.632 1.00 0.00 H new ATOM 71 N SER A 6 1.777 3.016 -2.947 1.00 0.00 N ATOM 72 CA SER A 6 1.916 4.499 -2.964 1.00 0.00 C ATOM 73 C SER A 6 2.327 5.003 -1.550 1.00 0.00 C ATOM 74 O SER A 6 1.462 5.293 -0.715 1.00 0.00 O ATOM 75 CB SER A 6 0.596 5.156 -3.452 1.00 0.00 C ATOM 76 OG SER A 6 0.271 4.775 -4.787 1.00 0.00 O ATOM 0 H SER A 6 1.400 2.648 -2.073 1.00 0.00 H new ATOM 0 HA SER A 6 2.701 4.786 -3.664 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.218 4.872 -2.786 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.689 6.241 -3.397 1.00 0.00 H new ATOM 0 HG SER A 6 -0.566 5.208 -5.056 1.00 0.00 H new ATOM 82 N GLY A 7 3.643 5.101 -1.277 1.00 0.00 N ATOM 83 CA GLY A 7 4.152 5.579 0.031 1.00 0.00 C ATOM 84 C GLY A 7 5.527 4.975 0.356 1.00 0.00 C ATOM 85 O GLY A 7 6.553 5.511 -0.072 1.00 0.00 O ATOM 0 H GLY A 7 4.376 4.856 -1.943 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.225 6.666 0.019 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.443 5.316 0.816 1.00 0.00 H new ATOM 89 N LYS A 8 5.533 3.872 1.126 1.00 0.00 N ATOM 90 CA LYS A 8 6.782 3.166 1.526 1.00 0.00 C ATOM 91 C LYS A 8 6.532 1.631 1.454 1.00 0.00 C ATOM 92 O LYS A 8 6.952 1.008 0.473 1.00 0.00 O ATOM 93 CB LYS A 8 7.321 3.729 2.876 1.00 0.00 C ATOM 94 CG LYS A 8 8.631 3.126 3.444 1.00 0.00 C ATOM 95 CD LYS A 8 9.926 3.376 2.636 1.00 0.00 C ATOM 96 CE LYS A 8 10.260 2.286 1.597 1.00 0.00 C ATOM 97 NZ LYS A 8 11.535 2.580 0.911 1.00 0.00 N ATOM 0 H LYS A 8 4.683 3.441 1.490 1.00 0.00 H new ATOM 0 HA LYS A 8 7.602 3.355 0.834 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.472 4.802 2.754 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.541 3.601 3.627 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.777 3.520 4.450 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.494 2.049 3.541 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.838 4.333 2.122 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.761 3.463 3.332 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.324 1.316 2.090 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.456 2.219 0.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.737 1.832 0.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.463 3.495 0.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.304 2.620 1.610 1.00 0.00 H new ATOM 111 N LEU A 9 5.884 1.019 2.469 1.00 0.00 N ATOM 112 CA LEU A 9 5.582 -0.440 2.479 1.00 0.00 C ATOM 113 C LEU A 9 4.152 -0.671 3.065 1.00 0.00 C ATOM 114 O LEU A 9 3.970 -1.273 4.127 1.00 0.00 O ATOM 115 CB LEU A 9 6.732 -1.203 3.204 1.00 0.00 C ATOM 116 CG LEU A 9 6.717 -2.756 3.104 1.00 0.00 C ATOM 117 CD1 LEU A 9 6.962 -3.272 1.671 1.00 0.00 C ATOM 118 CD2 LEU A 9 7.761 -3.366 4.058 1.00 0.00 C ATOM 0 H LEU A 9 5.556 1.512 3.300 1.00 0.00 H new ATOM 0 HA LEU A 9 5.551 -0.854 1.471 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.681 -0.846 2.804 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.708 -0.930 4.259 1.00 0.00 H new ATOM 0 HG LEU A 9 5.715 -3.072 3.394 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.940 -4.362 1.668 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.184 -2.891 1.009 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.936 -2.928 1.322 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.738 -4.453 3.976 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.754 -3.003 3.791 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.532 -3.075 5.083 1.00 0.00 H new ATOM 130 N ILE A 10 3.138 -0.177 2.332 1.00 0.00 N ATOM 131 CA ILE A 10 1.698 -0.298 2.700 1.00 0.00 C ATOM 132 C ILE A 10 0.937 -0.664 1.390 1.00 0.00 C ATOM 133 O ILE A 10 0.281 0.163 0.754 1.00 0.00 O ATOM 134 CB ILE A 10 1.133 0.954 3.471 1.00 0.00 C ATOM 135 CG1 ILE A 10 1.655 2.367 3.070 1.00 0.00 C ATOM 136 CG2 ILE A 10 1.322 0.786 4.998 1.00 0.00 C ATOM 137 CD1 ILE A 10 1.350 2.842 1.643 1.00 0.00 C ATOM 0 H ILE A 10 3.287 0.324 1.456 1.00 0.00 H new ATOM 0 HA ILE A 10 1.552 -1.088 3.437 1.00 0.00 H new ATOM 0 HB ILE A 10 0.087 0.950 3.164 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.236 3.093 3.766 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.736 2.381 3.208 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.925 1.661 5.512 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.791 -0.104 5.335 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.383 0.682 5.224 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.767 3.838 1.494 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.795 2.151 0.927 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.271 2.875 1.493 1.00 0.00 H new ATOM 149 N ASP A 11 1.035 -1.945 1.003 1.00 0.00 N ATOM 150 CA ASP A 11 0.408 -2.484 -0.236 1.00 0.00 C ATOM 151 C ASP A 11 -0.866 -3.305 0.122 1.00 0.00 C ATOM 152 O ASP A 11 -0.882 -4.537 0.049 1.00 0.00 O ATOM 153 CB ASP A 11 1.496 -3.283 -1.025 1.00 0.00 C ATOM 154 CG ASP A 11 2.640 -2.541 -1.771 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.313 -3.175 -2.586 1.00 0.00 O ATOM 0 H ASP A 11 1.550 -2.646 1.535 1.00 0.00 H new ATOM 0 HA ASP A 11 0.056 -1.688 -0.892 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.965 -3.969 -0.319 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.974 -3.892 -1.763 1.00 0.00 H new ATOM 160 N THR A 12 -1.941 -2.587 0.501 1.00 0.00 N ATOM 161 CA THR A 12 -3.251 -3.200 0.877 1.00 0.00 C ATOM 162 C THR A 12 -4.140 -3.467 -0.376 1.00 0.00 C ATOM 163 O THR A 12 -4.408 -4.632 -0.687 1.00 0.00 O ATOM 164 CB THR A 12 -3.974 -2.391 2.002 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.178 -1.030 1.625 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.256 -2.406 3.362 1.00 0.00 C ATOM 0 H THR A 12 -1.937 -1.569 0.558 1.00 0.00 H new ATOM 0 HA THR A 12 -3.049 -4.179 1.311 1.00 0.00 H new ATOM 0 HB THR A 12 -4.926 -2.907 2.123 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.634 -0.554 2.351 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.828 -1.820 4.082 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.170 -3.433 3.717 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.261 -1.975 3.253 1.00 0.00 H new ATOM 174 N THR A 13 -4.588 -2.413 -1.089 1.00 0.00 N ATOM 175 CA THR A 13 -5.438 -2.540 -2.308 1.00 0.00 C ATOM 176 C THR A 13 -4.589 -2.731 -3.613 1.00 0.00 C ATOM 177 O THR A 13 -3.365 -2.556 -3.627 1.00 0.00 O ATOM 178 CB THR A 13 -6.448 -1.347 -2.332 1.00 0.00 C ATOM 179 OG1 THR A 13 -7.465 -1.595 -3.296 1.00 0.00 O ATOM 180 CG2 THR A 13 -5.861 0.046 -2.626 1.00 0.00 C ATOM 0 H THR A 13 -4.375 -1.447 -0.842 1.00 0.00 H new ATOM 0 HA THR A 13 -6.025 -3.457 -2.270 1.00 0.00 H new ATOM 0 HB THR A 13 -6.823 -1.308 -1.309 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.752 -0.747 -3.694 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.660 0.787 -2.615 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.122 0.298 -1.865 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.385 0.041 -3.606 1.00 0.00 H new ATOM 188 N ALA A 14 -5.271 -3.116 -4.707 1.00 0.00 N ATOM 189 CA ALA A 14 -4.644 -3.336 -6.034 1.00 0.00 C ATOM 190 C ALA A 14 -5.204 -2.321 -7.055 1.00 0.00 C ATOM 191 O ALA A 14 -6.403 -2.089 -7.217 1.00 0.00 O ATOM 192 CB ALA A 14 -4.914 -4.782 -6.484 1.00 0.00 C ATOM 193 OXT ALA A 14 -4.211 -1.714 -7.780 1.00 0.00 O ATOM 0 H ALA A 14 -6.277 -3.285 -4.701 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.567 -3.185 -5.967 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.456 -4.951 -7.459 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.488 -5.475 -5.758 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.989 -4.946 -6.555 1.00 0.00 H new TER 200 ALA A 14