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 11 DAB HD2 : A 11 DAB ND : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 DAB HD1 : 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 6.723 8.161 2.145 1.00 0.00 C HETATM 2 O ACE A 1 7.066 7.362 1.273 1.00 0.00 O HETATM 3 CH3 ACE A 1 7.772 8.916 2.955 1.00 0.00 C HETATM 0 H1 ACE A 1 7.643 9.988 2.808 1.00 0.00 H new HETATM 0 H2 ACE A 1 7.655 8.679 4.012 1.00 0.00 H new HETATM 0 H3 ACE A 1 8.768 8.621 2.625 1.00 0.00 H new ATOM 7 N ILE A 2 5.446 8.452 2.430 1.00 0.00 N ATOM 8 CA ILE A 2 4.293 7.799 1.744 1.00 0.00 C ATOM 9 C ILE A 2 4.011 8.511 0.378 1.00 0.00 C ATOM 10 O ILE A 2 3.464 9.619 0.361 1.00 0.00 O ATOM 11 CB ILE A 2 3.016 7.700 2.666 1.00 0.00 C ATOM 12 CG1 ILE A 2 3.251 7.025 4.056 1.00 0.00 C ATOM 13 CG2 ILE A 2 1.813 7.014 1.965 1.00 0.00 C ATOM 14 CD1 ILE A 2 3.760 5.570 4.055 1.00 0.00 C ATOM 0 H ILE A 2 5.172 9.138 3.133 1.00 0.00 H new ATOM 0 HA ILE A 2 4.563 6.765 1.530 1.00 0.00 H new ATOM 0 HB ILE A 2 2.778 8.747 2.855 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.966 7.633 4.610 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.312 7.054 4.609 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.966 6.976 2.650 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.537 7.583 1.077 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.091 6.001 1.675 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.880 5.226 5.082 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.041 4.933 3.540 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.720 5.521 3.542 1.00 0.00 H new ATOM 26 N TRP A 3 4.377 7.866 -0.750 1.00 0.00 N ATOM 27 CA TRP A 3 4.126 8.405 -2.127 1.00 0.00 C ATOM 28 C TRP A 3 3.079 7.501 -2.843 1.00 0.00 C ATOM 29 O TRP A 3 3.366 6.788 -3.807 1.00 0.00 O ATOM 30 CB TRP A 3 5.409 8.698 -2.966 1.00 0.00 C ATOM 31 CG TRP A 3 6.598 7.734 -2.863 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.584 7.856 -1.874 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.946 6.617 -3.603 1.00 0.00 C ATOM 34 NE1 TRP A 3 8.548 6.837 -1.958 1.00 0.00 N ATOM 35 CE2 TRP A 3 8.129 6.075 -3.036 1.00 0.00 C ATOM 36 CE3 TRP A 3 6.332 5.990 -4.715 1.00 0.00 C ATOM 37 CZ2 TRP A 3 8.692 4.891 -3.569 1.00 0.00 C ATOM 38 CZ3 TRP A 3 6.906 4.822 -5.221 1.00 0.00 C ATOM 39 CH2 TRP A 3 8.066 4.280 -4.655 1.00 0.00 C ATOM 0 H TRP A 3 4.852 6.963 -0.745 1.00 0.00 H new ATOM 0 HA TRP A 3 3.704 9.405 -2.022 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.114 8.746 -4.014 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.764 9.691 -2.689 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.601 8.642 -1.133 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.365 6.692 -1.364 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.441 6.406 -5.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.590 4.469 -3.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.447 4.328 -6.064 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.483 3.373 -5.067 1.00 0.00 H new ATOM 50 N GLY A 4 1.839 7.564 -2.331 1.00 0.00 N ATOM 51 CA GLY A 4 0.695 6.781 -2.873 1.00 0.00 C ATOM 52 C GLY A 4 0.683 5.301 -2.441 1.00 0.00 C ATOM 53 O GLY A 4 1.145 4.443 -3.198 1.00 0.00 O ATOM 0 H GLY A 4 1.593 8.152 -1.535 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.236 7.249 -2.553 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.718 6.830 -3.962 1.00 0.00 H new ATOM 57 N ASP A 5 0.160 5.017 -1.235 1.00 0.00 N ATOM 58 CA ASP A 5 0.080 3.631 -0.693 1.00 0.00 C ATOM 59 C ASP A 5 -1.268 3.472 0.068 1.00 0.00 C ATOM 60 O ASP A 5 -1.551 4.207 1.020 1.00 0.00 O ATOM 61 CB ASP A 5 1.270 3.287 0.246 1.00 0.00 C ATOM 62 CG ASP A 5 2.638 3.090 -0.436 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.934 1.983 -0.895 1.00 0.00 O ATOM 0 H ASP A 5 -0.218 5.727 -0.607 1.00 0.00 H new ATOM 0 HA ASP A 5 0.134 2.935 -1.530 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.366 4.084 0.984 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.024 2.376 0.791 1.00 0.00 H new ATOM 68 N SER A 6 -2.083 2.492 -0.366 1.00 0.00 N ATOM 69 CA SER A 6 -3.398 2.176 0.237 1.00 0.00 C ATOM 70 C SER A 6 -3.443 0.634 0.407 1.00 0.00 C ATOM 71 O SER A 6 -3.603 -0.108 -0.570 1.00 0.00 O ATOM 72 CB SER A 6 -4.563 2.715 -0.626 1.00 0.00 C ATOM 73 OG SER A 6 -4.568 4.140 -0.646 1.00 0.00 O ATOM 0 H SER A 6 -1.847 1.889 -1.154 1.00 0.00 H new ATOM 0 HA SER A 6 -3.518 2.664 1.204 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.473 2.334 -1.643 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.511 2.350 -0.232 1.00 0.00 H new ATOM 0 HG SER A 6 -5.312 4.457 -1.199 1.00 0.00 H new ATOM 79 N GLY A 7 -3.286 0.165 1.658 1.00 0.00 N ATOM 80 CA GLY A 7 -3.265 -1.285 1.976 1.00 0.00 C ATOM 81 C GLY A 7 -1.810 -1.752 2.167 1.00 0.00 C ATOM 82 O GLY A 7 -1.345 -1.887 3.302 1.00 0.00 O ATOM 0 H GLY A 7 -3.171 0.768 2.473 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.841 -1.477 2.881 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.736 -1.851 1.172 1.00 0.00 H new ATOM 86 N LYS A 8 -1.101 -1.982 1.045 1.00 0.00 N ATOM 87 CA LYS A 8 0.320 -2.396 1.045 1.00 0.00 C ATOM 88 C LYS A 8 1.197 -1.110 1.147 1.00 0.00 C ATOM 89 O LYS A 8 1.270 -0.323 0.197 1.00 0.00 O ATOM 90 CB LYS A 8 0.601 -3.239 -0.228 1.00 0.00 C ATOM 91 CG LYS A 8 2.004 -3.889 -0.267 1.00 0.00 C ATOM 92 CD LYS A 8 2.286 -4.762 -1.509 1.00 0.00 C ATOM 93 CE LYS A 8 2.424 -3.976 -2.828 1.00 0.00 C ATOM 94 NZ LYS A 8 2.766 -4.875 -3.949 1.00 0.00 N ATOM 0 H LYS A 8 -1.496 -1.886 0.110 1.00 0.00 H new ATOM 0 HA LYS A 8 0.565 -3.030 1.897 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.152 -4.024 -0.303 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.485 -2.601 -1.104 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.755 -3.100 -0.218 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.128 -4.503 0.625 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.203 -5.326 -1.340 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.480 -5.488 -1.617 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.490 -3.457 -3.045 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.195 -3.213 -2.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.853 -4.321 -4.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.669 -5.351 -3.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.017 -5.588 -4.063 1.00 0.00 H new ATOM 108 N LEU A 9 1.842 -0.911 2.311 1.00 0.00 N ATOM 109 CA LEU A 9 2.701 0.272 2.575 1.00 0.00 C ATOM 110 C LEU A 9 4.190 -0.114 2.362 1.00 0.00 C ATOM 111 O LEU A 9 4.881 -0.592 3.268 1.00 0.00 O ATOM 112 CB LEU A 9 2.404 0.872 3.983 1.00 0.00 C ATOM 113 CG LEU A 9 1.266 1.933 4.067 1.00 0.00 C ATOM 114 CD1 LEU A 9 -0.138 1.390 3.732 1.00 0.00 C ATOM 115 CD2 LEU A 9 1.243 2.590 5.461 1.00 0.00 C ATOM 0 H LEU A 9 1.787 -1.560 3.096 1.00 0.00 H new ATOM 0 HA LEU A 9 2.472 1.068 1.866 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.155 0.052 4.656 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.321 1.326 4.359 1.00 0.00 H new ATOM 0 HG LEU A 9 1.503 2.669 3.299 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.869 2.195 3.815 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.144 0.999 2.715 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.396 0.593 4.429 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.442 3.328 5.502 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.072 1.827 6.220 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.198 3.080 5.648 1.00 0.00 H new ATOM 127 N ILE A 10 4.643 0.090 1.117 1.00 0.00 N ATOM 128 CA ILE A 10 6.045 -0.169 0.686 1.00 0.00 C ATOM 129 C ILE A 10 6.421 1.015 -0.263 1.00 0.00 C ATOM 130 O ILE A 10 6.394 0.893 -1.490 1.00 0.00 O ATOM 131 CB ILE A 10 6.264 -1.647 0.181 1.00 0.00 C ATOM 132 CG1 ILE A 10 7.746 -2.117 0.231 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.591 -2.056 -1.156 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.732 -1.455 -0.747 1.00 0.00 C ATOM 0 H ILE A 10 4.050 0.442 0.366 1.00 0.00 H new ATOM 0 HA ILE A 10 6.765 -0.162 1.504 1.00 0.00 H new ATOM 0 HB ILE A 10 5.701 -2.197 0.935 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.116 -1.956 1.243 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.765 -3.192 0.052 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.827 -3.097 -1.379 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.511 -1.939 -1.070 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.962 -1.420 -1.960 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.726 -1.877 -0.603 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.406 -1.637 -1.771 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.763 -0.381 -0.561 1.00 0.00 H new HETATM 146 N DAB A 11 6.760 2.175 0.340 1.00 0.00 N HETATM 147 CA DAB A 11 7.130 3.411 -0.400 1.00 0.00 C HETATM 148 C DAB A 11 8.477 3.948 0.186 1.00 0.00 C HETATM 149 O DAB A 11 8.470 4.879 0.998 1.00 0.00 O HETATM 150 CB DAB A 11 5.957 4.434 -0.297 1.00 0.00 C HETATM 151 CG DAB A 11 4.741 4.145 -1.217 1.00 0.00 C HETATM 152 ND DAB A 11 3.449 4.157 -0.493 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.711 4.888 -2.014 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.875 3.173 -1.692 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.611 4.462 0.736 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.341 5.427 -0.532 1.00 0.00 H new HETATM 0 HA DAB A 11 7.288 3.221 -1.462 1.00 0.00 H new HETATM 0 H DAB A 11 7.362 1.829 1.087 1.00 0.00 H new ATOM 160 N THR A 12 9.643 3.383 -0.218 1.00 0.00 N ATOM 161 CA THR A 12 10.973 3.837 0.282 1.00 0.00 C ATOM 162 C THR A 12 11.404 5.125 -0.487 1.00 0.00 C ATOM 163 O THR A 12 11.719 5.070 -1.682 1.00 0.00 O ATOM 164 CB THR A 12 12.042 2.701 0.183 1.00 0.00 C ATOM 165 OG1 THR A 12 11.551 1.498 0.772 1.00 0.00 O ATOM 166 CG2 THR A 12 13.364 3.030 0.898 1.00 0.00 C ATOM 0 H THR A 12 9.693 2.614 -0.887 1.00 0.00 H new ATOM 0 HA THR A 12 10.892 4.082 1.341 1.00 0.00 H new ATOM 0 HB THR A 12 12.234 2.591 -0.884 1.00 0.00 H new ATOM 0 HG1 THR A 12 12.232 0.797 0.700 1.00 0.00 H new ATOM 0 HG21 THR A 12 14.056 2.195 0.786 1.00 0.00 H new ATOM 0 HG22 THR A 12 13.802 3.926 0.458 1.00 0.00 H new ATOM 0 HG23 THR A 12 13.172 3.202 1.957 1.00 0.00 H new ATOM 174 N THR A 13 11.417 6.275 0.212 1.00 0.00 N ATOM 175 CA THR A 13 11.800 7.586 -0.386 1.00 0.00 C ATOM 176 C THR A 13 13.351 7.756 -0.446 1.00 0.00 C ATOM 177 O THR A 13 14.049 7.589 0.560 1.00 0.00 O ATOM 178 CB THR A 13 11.052 8.755 0.325 1.00 0.00 C ATOM 179 OG1 THR A 13 11.247 9.953 -0.418 1.00 0.00 O ATOM 180 CG2 THR A 13 11.433 9.047 1.789 1.00 0.00 C ATOM 0 H THR A 13 11.166 6.332 1.199 1.00 0.00 H new ATOM 0 HA THR A 13 11.474 7.612 -1.426 1.00 0.00 H new ATOM 0 HB THR A 13 10.016 8.417 0.358 1.00 0.00 H new ATOM 0 HG1 THR A 13 10.778 10.692 0.023 1.00 0.00 H new ATOM 0 HG21 THR A 13 10.839 9.882 2.160 1.00 0.00 H new ATOM 0 HG22 THR A 13 11.239 8.164 2.398 1.00 0.00 H new ATOM 0 HG23 THR A 13 12.491 9.302 1.846 1.00 0.00 H new ATOM 188 N ALA A 14 13.873 8.105 -1.637 1.00 0.00 N ATOM 189 CA ALA A 14 15.327 8.305 -1.855 1.00 0.00 C ATOM 190 C ALA A 14 15.730 9.766 -1.542 1.00 0.00 C ATOM 191 O ALA A 14 15.820 10.659 -2.387 1.00 0.00 O ATOM 192 CB ALA A 14 15.666 7.875 -3.294 1.00 0.00 C ATOM 193 OXT ALA A 14 15.965 9.955 -0.203 1.00 0.00 O ATOM 0 H ALA A 14 13.308 8.256 -2.472 1.00 0.00 H new ATOM 0 HA ALA A 14 15.910 7.687 -1.172 1.00 0.00 H new ATOM 0 HB1 ALA A 14 16.732 8.015 -3.474 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.410 6.824 -3.430 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.097 8.481 -3.999 1.00 0.00 H new TER 200 ALA A 14