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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 8.569 6.613 3.557 1.00 0.00 C HETATM 2 O ACE A 1 8.982 6.568 2.398 1.00 0.00 O HETATM 3 CH3 ACE A 1 9.488 7.069 4.685 1.00 0.00 C HETATM 0 H1 ACE A 1 9.064 7.950 5.166 1.00 0.00 H new HETATM 0 H2 ACE A 1 9.589 6.269 5.418 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.469 7.314 4.278 1.00 0.00 H new ATOM 7 N ILE A 2 7.316 6.302 3.922 1.00 0.00 N ATOM 8 CA ILE A 2 6.275 5.828 2.965 1.00 0.00 C ATOM 9 C ILE A 2 5.627 7.070 2.272 1.00 0.00 C ATOM 10 O ILE A 2 4.899 7.827 2.924 1.00 0.00 O ATOM 11 CB ILE A 2 5.212 4.880 3.639 1.00 0.00 C ATOM 12 CG1 ILE A 2 5.781 3.740 4.542 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.218 4.276 2.613 1.00 0.00 C ATOM 14 CD1 ILE A 2 6.738 2.733 3.878 1.00 0.00 C ATOM 0 H ILE A 2 6.985 6.368 4.885 1.00 0.00 H new ATOM 0 HA ILE A 2 6.750 5.208 2.205 1.00 0.00 H new ATOM 0 HB ILE A 2 4.689 5.561 4.311 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.303 4.201 5.380 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.940 3.185 4.957 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.508 3.631 3.131 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.679 5.080 2.112 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.767 3.692 1.875 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.059 1.996 4.614 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.225 2.229 3.059 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.609 3.261 3.490 1.00 0.00 H new ATOM 26 N TRP A 3 5.871 7.263 0.958 1.00 0.00 N ATOM 27 CA TRP A 3 5.304 8.421 0.197 1.00 0.00 C ATOM 28 C TRP A 3 3.788 8.407 -0.178 1.00 0.00 C ATOM 29 O TRP A 3 3.238 9.484 -0.433 1.00 0.00 O ATOM 30 CB TRP A 3 6.225 8.844 -0.985 1.00 0.00 C ATOM 31 CG TRP A 3 6.522 7.837 -2.112 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.747 7.153 -2.274 1.00 0.00 C ATOM 33 CD2 TRP A 3 5.738 7.443 -3.187 1.00 0.00 C ATOM 34 NE1 TRP A 3 7.748 6.331 -3.414 1.00 0.00 N ATOM 35 CE2 TRP A 3 6.488 6.518 -3.960 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.419 7.794 -3.577 1.00 0.00 C ATOM 37 CZ2 TRP A 3 5.911 5.910 -5.100 1.00 0.00 C ATOM 38 CZ3 TRP A 3 3.871 7.181 -4.703 1.00 0.00 C ATOM 39 CH2 TRP A 3 4.604 6.251 -5.452 1.00 0.00 C ATOM 0 H TRP A 3 6.452 6.641 0.396 1.00 0.00 H new ATOM 0 HA TRP A 3 5.305 9.207 0.952 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.782 9.727 -1.445 1.00 0.00 H new ATOM 0 HB3 TRP A 3 7.181 9.151 -0.561 1.00 0.00 H new ATOM 0 HD1 TRP A 3 8.585 7.250 -1.600 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.501 5.735 -3.759 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.852 8.520 -3.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 6.471 5.196 -5.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.863 7.427 -5.003 1.00 0.00 H new ATOM 0 HH2 TRP A 3 4.150 5.790 -6.317 1.00 0.00 H new ATOM 50 N GLY A 4 3.124 7.242 -0.226 1.00 0.00 N ATOM 51 CA GLY A 4 1.684 7.167 -0.569 1.00 0.00 C ATOM 52 C GLY A 4 1.254 5.787 -1.086 1.00 0.00 C ATOM 53 O GLY A 4 1.488 5.472 -2.256 1.00 0.00 O ATOM 0 H GLY A 4 3.555 6.338 -0.033 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.094 7.417 0.313 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.458 7.918 -1.327 1.00 0.00 H new ATOM 57 N ASP A 5 0.616 4.981 -0.216 1.00 0.00 N ATOM 58 CA ASP A 5 0.127 3.617 -0.573 1.00 0.00 C ATOM 59 C ASP A 5 -1.160 3.297 0.242 1.00 0.00 C ATOM 60 O ASP A 5 -1.193 3.455 1.468 1.00 0.00 O ATOM 61 CB ASP A 5 1.183 2.509 -0.301 1.00 0.00 C ATOM 62 CG ASP A 5 2.351 2.461 -1.302 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.185 1.949 -2.411 1.00 0.00 O ATOM 0 H ASP A 5 0.421 5.246 0.750 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.079 3.622 -1.643 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.589 2.653 0.700 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.681 1.541 -0.305 1.00 0.00 H new ATOM 68 N SER A 6 -2.204 2.811 -0.458 1.00 0.00 N ATOM 69 CA SER A 6 -3.499 2.428 0.148 1.00 0.00 C ATOM 70 C SER A 6 -3.609 0.875 0.124 1.00 0.00 C ATOM 71 O SER A 6 -4.087 0.281 -0.848 1.00 0.00 O ATOM 72 CB SER A 6 -4.654 3.155 -0.581 1.00 0.00 C ATOM 73 OG SER A 6 -5.900 2.884 0.053 1.00 0.00 O ATOM 0 H SER A 6 -2.174 2.671 -1.468 1.00 0.00 H new ATOM 0 HA SER A 6 -3.566 2.741 1.190 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.469 4.229 -0.585 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.693 2.834 -1.622 1.00 0.00 H new ATOM 0 HG SER A 6 -6.617 3.354 -0.421 1.00 0.00 H new ATOM 79 N GLY A 7 -3.140 0.237 1.210 1.00 0.00 N ATOM 80 CA GLY A 7 -3.147 -1.238 1.355 1.00 0.00 C ATOM 81 C GLY A 7 -1.782 -1.711 1.878 1.00 0.00 C ATOM 82 O GLY A 7 -1.565 -1.741 3.092 1.00 0.00 O ATOM 0 H GLY A 7 -2.745 0.724 2.014 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.936 -1.542 2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.362 -1.707 0.395 1.00 0.00 H new ATOM 86 N LYS A 8 -0.867 -2.069 0.956 1.00 0.00 N ATOM 87 CA LYS A 8 0.500 -2.524 1.301 1.00 0.00 C ATOM 88 C LYS A 8 1.424 -1.271 1.362 1.00 0.00 C ATOM 89 O LYS A 8 1.760 -0.686 0.328 1.00 0.00 O ATOM 90 CB LYS A 8 0.967 -3.593 0.277 1.00 0.00 C ATOM 91 CG LYS A 8 2.237 -4.361 0.709 1.00 0.00 C ATOM 92 CD LYS A 8 2.704 -5.385 -0.344 1.00 0.00 C ATOM 93 CE LYS A 8 3.915 -6.209 0.130 1.00 0.00 C ATOM 94 NZ LYS A 8 4.358 -7.151 -0.919 1.00 0.00 N ATOM 0 H LYS A 8 -1.051 -2.052 -0.047 1.00 0.00 H new ATOM 0 HA LYS A 8 0.533 -3.008 2.277 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.159 -4.307 0.118 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.156 -3.107 -0.680 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.040 -3.649 0.897 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.042 -4.877 1.649 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.881 -6.059 -0.581 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.963 -4.862 -1.265 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.734 -5.540 0.392 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.653 -6.761 1.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.175 -7.694 -0.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.581 -7.803 -1.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.629 -6.620 -1.771 1.00 0.00 H new ATOM 108 N LEU A 9 1.832 -0.879 2.583 1.00 0.00 N ATOM 109 CA LEU A 9 2.687 0.313 2.815 1.00 0.00 C ATOM 110 C LEU A 9 4.195 -0.040 2.670 1.00 0.00 C ATOM 111 O LEU A 9 4.889 -0.375 3.635 1.00 0.00 O ATOM 112 CB LEU A 9 2.333 0.974 4.183 1.00 0.00 C ATOM 113 CG LEU A 9 1.118 1.950 4.206 1.00 0.00 C ATOM 114 CD1 LEU A 9 -0.247 1.273 3.974 1.00 0.00 C ATOM 115 CD2 LEU A 9 1.084 2.732 5.533 1.00 0.00 C ATOM 0 H LEU A 9 1.582 -1.375 3.439 1.00 0.00 H new ATOM 0 HA LEU A 9 2.482 1.057 2.045 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.142 0.179 4.904 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.210 1.518 4.533 1.00 0.00 H new ATOM 0 HG LEU A 9 1.273 2.625 3.364 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.036 2.024 4.006 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.250 0.785 2.999 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.422 0.530 4.752 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.230 3.409 5.534 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.994 2.033 6.365 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.004 3.307 5.640 1.00 0.00 H new ATOM 127 N ILE A 10 4.665 0.039 1.416 1.00 0.00 N ATOM 128 CA ILE A 10 6.081 -0.223 1.040 1.00 0.00 C ATOM 129 C ILE A 10 6.413 0.739 -0.147 1.00 0.00 C ATOM 130 O ILE A 10 6.399 0.342 -1.315 1.00 0.00 O ATOM 131 CB ILE A 10 6.397 -1.759 0.864 1.00 0.00 C ATOM 132 CG1 ILE A 10 7.907 -2.113 0.995 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.750 -2.492 -0.341 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.848 -1.621 -0.118 1.00 0.00 C ATOM 0 H ILE A 10 4.076 0.288 0.621 1.00 0.00 H new ATOM 0 HA ILE A 10 6.780 0.013 1.842 1.00 0.00 H new ATOM 0 HB ILE A 10 5.872 -2.166 1.728 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.266 -1.711 1.942 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.995 -3.198 1.055 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.054 -3.539 -0.336 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.664 -2.429 -0.265 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.076 -2.024 -1.270 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.868 -1.938 0.101 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.534 -2.043 -1.073 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.810 -0.533 -0.172 1.00 0.00 H new HETATM 146 N DAB A 11 6.699 2.020 0.169 1.00 0.00 N HETATM 147 CA DAB A 11 7.036 3.057 -0.844 1.00 0.00 C HETATM 148 C DAB A 11 8.243 3.890 -0.298 1.00 0.00 C HETATM 149 O DAB A 11 8.055 5.036 0.127 1.00 0.00 O HETATM 150 CB DAB A 11 5.800 3.954 -1.156 1.00 0.00 C HETATM 151 CG DAB A 11 4.595 3.294 -1.864 1.00 0.00 C HETATM 152 ND DAB A 11 3.501 3.024 -0.913 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.236 3.946 -2.660 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.911 2.362 -2.333 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.607 3.272 0.071 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.446 4.377 -0.216 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.137 4.787 -1.773 1.00 0.00 H new HETATM 0 HA DAB A 11 7.318 2.589 -1.787 1.00 0.00 H new HETATM 0 H DAB A 11 7.235 1.960 1.035 1.00 0.00 H new ATOM 160 N THR A 12 9.491 3.358 -0.315 1.00 0.00 N ATOM 161 CA THR A 12 10.688 4.089 0.206 1.00 0.00 C ATOM 162 C THR A 12 11.043 5.326 -0.682 1.00 0.00 C ATOM 163 O THR A 12 11.288 5.195 -1.886 1.00 0.00 O ATOM 164 CB THR A 12 11.905 3.124 0.380 1.00 0.00 C ATOM 165 OG1 THR A 12 11.534 1.979 1.145 1.00 0.00 O ATOM 166 CG2 THR A 12 13.107 3.752 1.110 1.00 0.00 C ATOM 0 H THR A 12 9.701 2.429 -0.681 1.00 0.00 H new ATOM 0 HA THR A 12 10.436 4.475 1.193 1.00 0.00 H new ATOM 0 HB THR A 12 12.198 2.872 -0.639 1.00 0.00 H new ATOM 0 HG1 THR A 12 12.308 1.386 1.242 1.00 0.00 H new ATOM 0 HG21 THR A 12 13.908 3.018 1.190 1.00 0.00 H new ATOM 0 HG22 THR A 12 13.462 4.617 0.549 1.00 0.00 H new ATOM 0 HG23 THR A 12 12.803 4.067 2.108 1.00 0.00 H new ATOM 174 N THR A 13 11.074 6.518 -0.055 1.00 0.00 N ATOM 175 CA THR A 13 11.393 7.797 -0.746 1.00 0.00 C ATOM 176 C THR A 13 12.936 8.004 -0.862 1.00 0.00 C ATOM 177 O THR A 13 13.664 7.940 0.135 1.00 0.00 O ATOM 178 CB THR A 13 10.637 8.986 -0.073 1.00 0.00 C ATOM 179 OG1 THR A 13 10.781 10.151 -0.876 1.00 0.00 O ATOM 180 CG2 THR A 13 11.036 9.358 1.369 1.00 0.00 C ATOM 0 H THR A 13 10.881 6.629 0.940 1.00 0.00 H new ATOM 0 HA THR A 13 11.030 7.754 -1.773 1.00 0.00 H new ATOM 0 HB THR A 13 9.612 8.623 0.000 1.00 0.00 H new ATOM 0 HG1 THR A 13 10.306 10.898 -0.456 1.00 0.00 H new ATOM 0 HG21 THR A 13 10.431 10.199 1.708 1.00 0.00 H new ATOM 0 HG22 THR A 13 10.870 8.503 2.025 1.00 0.00 H new ATOM 0 HG23 THR A 13 12.090 9.635 1.395 1.00 0.00 H new ATOM 188 N ALA A 14 13.418 8.272 -2.091 1.00 0.00 N ATOM 189 CA ALA A 14 14.860 8.491 -2.362 1.00 0.00 C ATOM 190 C ALA A 14 15.234 9.978 -2.152 1.00 0.00 C ATOM 191 O ALA A 14 15.219 10.830 -3.041 1.00 0.00 O ATOM 192 CB ALA A 14 15.171 7.985 -3.784 1.00 0.00 C ATOM 193 OXT ALA A 14 15.570 10.241 -0.848 1.00 0.00 O ATOM 0 H ALA A 14 12.828 8.343 -2.920 1.00 0.00 H new ATOM 0 HA ALA A 14 15.474 7.928 -1.660 1.00 0.00 H new ATOM 0 HB1 ALA A 14 16.228 8.138 -4.002 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.937 6.923 -3.852 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.569 8.536 -4.506 1.00 0.00 H new TER 200 ALA A 14