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 H2 : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 DAB H : 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 6:sc= 0.635 USER MOD Single : A 13 THR OG1 : rot 35:sc= 0.173 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 7.775 11.363 1.587 1.00 0.00 C HETATM 2 O ACE A 1 6.990 11.468 2.533 1.00 0.00 O HETATM 3 CH3 ACE A 1 9.272 11.552 1.799 1.00 0.00 C HETATM 0 H1 ACE A 1 9.797 10.639 1.518 1.00 0.00 H new HETATM 0 H2 ACE A 1 9.625 12.378 1.182 1.00 0.00 H new HETATM 0 H3 ACE A 1 9.466 11.774 2.848 1.00 0.00 H new ATOM 7 N ILE A 2 7.401 11.058 0.335 1.00 0.00 N ATOM 8 CA ILE A 2 5.980 10.842 -0.064 1.00 0.00 C ATOM 9 C ILE A 2 5.545 9.404 0.376 1.00 0.00 C ATOM 10 O ILE A 2 6.005 8.412 -0.201 1.00 0.00 O ATOM 11 CB ILE A 2 5.729 11.112 -1.597 1.00 0.00 C ATOM 12 CG1 ILE A 2 6.290 12.460 -2.153 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.234 10.976 -1.991 1.00 0.00 C ATOM 14 CD1 ILE A 2 5.774 13.756 -1.501 1.00 0.00 C ATOM 0 H ILE A 2 8.063 10.952 -0.434 1.00 0.00 H new ATOM 0 HA ILE A 2 5.355 11.572 0.450 1.00 0.00 H new ATOM 0 HB ILE A 2 6.311 10.322 -2.071 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.375 12.441 -2.055 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.067 12.505 -3.219 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.119 11.172 -3.057 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.890 9.966 -1.769 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.642 11.694 -1.424 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.242 14.616 -1.980 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.692 13.818 -1.621 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.021 13.753 -0.439 1.00 0.00 H new ATOM 26 N TRP A 3 4.667 9.313 1.393 1.00 0.00 N ATOM 27 CA TRP A 3 4.158 8.016 1.915 1.00 0.00 C ATOM 28 C TRP A 3 2.606 8.033 1.852 1.00 0.00 C ATOM 29 O TRP A 3 1.927 8.525 2.760 1.00 0.00 O ATOM 30 CB TRP A 3 4.708 7.722 3.342 1.00 0.00 C ATOM 31 CG TRP A 3 6.015 6.915 3.351 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.296 7.412 3.041 1.00 0.00 C ATOM 33 CD2 TRP A 3 6.197 5.569 3.627 1.00 0.00 C ATOM 34 NE1 TRP A 3 8.283 6.413 3.133 1.00 0.00 N ATOM 35 CE2 TRP A 3 7.578 5.277 3.494 1.00 0.00 C ATOM 36 CE3 TRP A 3 5.281 4.549 3.995 1.00 0.00 C ATOM 37 CZ2 TRP A 3 8.054 3.965 3.736 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.776 3.268 4.236 1.00 0.00 C ATOM 39 CH2 TRP A 3 7.140 2.979 4.108 1.00 0.00 C ATOM 0 H TRP A 3 4.288 10.127 1.878 1.00 0.00 H new ATOM 0 HA TRP A 3 4.517 7.195 1.294 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.873 8.667 3.859 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.952 7.177 3.907 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.497 8.437 2.766 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.286 6.505 2.971 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.226 4.760 4.086 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.104 3.733 3.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.094 2.483 4.527 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.490 1.976 4.301 1.00 0.00 H new ATOM 50 N GLY A 4 2.070 7.489 0.750 1.00 0.00 N ATOM 51 CA GLY A 4 0.611 7.393 0.518 1.00 0.00 C ATOM 52 C GLY A 4 0.332 6.133 -0.315 1.00 0.00 C ATOM 53 O GLY A 4 0.269 6.209 -1.545 1.00 0.00 O ATOM 0 H GLY A 4 2.631 7.102 -0.009 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.079 7.345 1.468 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.251 8.280 -0.004 1.00 0.00 H new ATOM 57 N ASP A 5 0.177 4.984 0.369 1.00 0.00 N ATOM 58 CA ASP A 5 -0.065 3.673 -0.292 1.00 0.00 C ATOM 59 C ASP A 5 -1.279 2.990 0.398 1.00 0.00 C ATOM 60 O ASP A 5 -1.197 2.578 1.560 1.00 0.00 O ATOM 61 CB ASP A 5 1.217 2.790 -0.226 1.00 0.00 C ATOM 62 CG ASP A 5 2.398 3.295 -1.083 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.355 3.146 -2.308 1.00 0.00 O ATOM 0 H ASP A 5 0.214 4.930 1.387 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.297 3.815 -1.348 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.542 2.724 0.812 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.962 1.779 -0.545 1.00 0.00 H new ATOM 68 N SER A 6 -2.400 2.864 -0.340 1.00 0.00 N ATOM 69 CA SER A 6 -3.654 2.249 0.160 1.00 0.00 C ATOM 70 C SER A 6 -3.657 0.709 -0.075 1.00 0.00 C ATOM 71 O SER A 6 -4.195 0.199 -1.064 1.00 0.00 O ATOM 72 CB SER A 6 -4.868 2.956 -0.489 1.00 0.00 C ATOM 73 OG SER A 6 -4.941 4.326 -0.102 1.00 0.00 O ATOM 0 H SER A 6 -2.465 3.187 -1.305 1.00 0.00 H new ATOM 0 HA SER A 6 -3.724 2.388 1.239 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.794 2.887 -1.574 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.786 2.445 -0.199 1.00 0.00 H new ATOM 0 HG SER A 6 -5.717 4.746 -0.529 1.00 0.00 H new ATOM 79 N GLY A 7 -3.035 -0.008 0.868 1.00 0.00 N ATOM 80 CA GLY A 7 -2.916 -1.484 0.828 1.00 0.00 C ATOM 81 C GLY A 7 -1.590 -1.890 1.485 1.00 0.00 C ATOM 82 O GLY A 7 -1.524 -2.022 2.710 1.00 0.00 O ATOM 0 H GLY A 7 -2.596 0.414 1.686 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.754 -1.945 1.352 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.951 -1.838 -0.202 1.00 0.00 H new ATOM 86 N LYS A 8 -0.540 -2.078 0.663 1.00 0.00 N ATOM 87 CA LYS A 8 0.812 -2.440 1.145 1.00 0.00 C ATOM 88 C LYS A 8 1.594 -1.116 1.383 1.00 0.00 C ATOM 89 O LYS A 8 1.907 -0.390 0.432 1.00 0.00 O ATOM 90 CB LYS A 8 1.499 -3.391 0.128 1.00 0.00 C ATOM 91 CG LYS A 8 2.765 -4.087 0.682 1.00 0.00 C ATOM 92 CD LYS A 8 3.459 -4.986 -0.359 1.00 0.00 C ATOM 93 CE LYS A 8 4.668 -5.739 0.227 1.00 0.00 C ATOM 94 NZ LYS A 8 5.334 -6.558 -0.806 1.00 0.00 N ATOM 0 H LYS A 8 -0.602 -1.984 -0.351 1.00 0.00 H new ATOM 0 HA LYS A 8 0.776 -2.989 2.086 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.784 -4.152 -0.184 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.768 -2.823 -0.762 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.469 -3.329 1.027 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.493 -4.688 1.550 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.740 -5.707 -0.749 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.788 -4.376 -1.200 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.378 -5.025 0.644 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.340 -6.378 1.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.145 -7.055 -0.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.660 -7.254 -1.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.666 -5.943 -1.576 1.00 0.00 H new ATOM 108 N LEU A 9 1.909 -0.816 2.657 1.00 0.00 N ATOM 109 CA LEU A 9 2.626 0.425 3.049 1.00 0.00 C ATOM 110 C LEU A 9 4.163 0.237 2.904 1.00 0.00 C ATOM 111 O LEU A 9 4.870 -0.142 3.844 1.00 0.00 O ATOM 112 CB LEU A 9 2.192 0.879 4.477 1.00 0.00 C ATOM 113 CG LEU A 9 0.857 1.673 4.597 1.00 0.00 C ATOM 114 CD1 LEU A 9 -0.406 0.834 4.318 1.00 0.00 C ATOM 115 CD2 LEU A 9 0.740 2.318 5.993 1.00 0.00 C ATOM 0 H LEU A 9 1.677 -1.421 3.445 1.00 0.00 H new ATOM 0 HA LEU A 9 2.350 1.233 2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.115 -0.009 5.105 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.990 1.495 4.893 1.00 0.00 H new ATOM 0 HG LEU A 9 0.903 2.436 3.820 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.291 1.462 4.423 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.362 0.436 3.304 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.460 0.010 5.029 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.198 2.869 6.062 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.760 1.540 6.756 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.575 3.001 6.149 1.00 0.00 H new ATOM 127 N ILE A 10 4.648 0.508 1.681 1.00 0.00 N ATOM 128 CA ILE A 10 6.089 0.417 1.323 1.00 0.00 C ATOM 129 C ILE A 10 6.402 1.426 0.170 1.00 0.00 C ATOM 130 O ILE A 10 6.572 1.034 -0.988 1.00 0.00 O ATOM 131 CB ILE A 10 6.592 -1.068 1.129 1.00 0.00 C ATOM 132 CG1 ILE A 10 8.141 -1.207 1.121 1.00 0.00 C ATOM 133 CG2 ILE A 10 6.012 -1.833 -0.091 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.829 -0.838 2.444 1.00 0.00 C ATOM 0 H ILE A 10 4.055 0.798 0.903 1.00 0.00 H new ATOM 0 HA ILE A 10 6.702 0.735 2.166 1.00 0.00 H new ATOM 0 HB ILE A 10 6.186 -1.546 2.021 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.398 -2.236 0.869 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.544 -0.575 0.330 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.429 -2.840 -0.121 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.927 -1.892 -0.001 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.272 -1.305 -1.009 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.907 -0.966 2.342 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.609 0.200 2.691 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.460 -1.486 3.239 1.00 0.00 H new HETATM 146 N DAB A 11 6.482 2.734 0.496 1.00 0.00 N HETATM 147 CA DAB A 11 6.804 3.799 -0.504 1.00 0.00 C HETATM 148 C DAB A 11 8.288 4.283 -0.327 1.00 0.00 C HETATM 149 O DAB A 11 8.537 5.458 -0.041 1.00 0.00 O HETATM 150 CB DAB A 11 5.748 4.947 -0.445 1.00 0.00 C HETATM 151 CG DAB A 11 4.420 4.704 -1.199 1.00 0.00 C HETATM 152 ND DAB A 11 3.410 3.921 -0.453 1.00 0.00 N HETATM 0 HG3 DAB A 11 3.987 5.669 -1.462 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.640 4.188 -2.134 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.617 3.586 0.488 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.515 5.142 0.602 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.206 5.852 -0.844 1.00 0.00 H new HETATM 0 HA DAB A 11 6.739 3.391 -1.512 1.00 0.00 H new ATOM 160 N THR A 12 9.284 3.377 -0.498 1.00 0.00 N ATOM 161 CA THR A 12 10.730 3.689 -0.384 1.00 0.00 C ATOM 162 C THR A 12 11.458 2.593 -1.216 1.00 0.00 C ATOM 163 O THR A 12 11.462 1.414 -0.841 1.00 0.00 O ATOM 164 CB THR A 12 11.234 3.766 1.093 1.00 0.00 C ATOM 165 OG1 THR A 12 10.613 4.862 1.753 1.00 0.00 O ATOM 166 CG2 THR A 12 12.751 3.979 1.259 1.00 0.00 C ATOM 0 H THR A 12 9.102 2.398 -0.721 1.00 0.00 H new ATOM 0 HA THR A 12 10.943 4.686 -0.769 1.00 0.00 H new ATOM 0 HB THR A 12 10.979 2.794 1.515 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.937 5.258 1.164 1.00 0.00 H new ATOM 0 HG21 THR A 12 12.999 4.018 2.320 1.00 0.00 H new ATOM 0 HG22 THR A 12 13.288 3.154 0.791 1.00 0.00 H new ATOM 0 HG23 THR A 12 13.041 4.916 0.784 1.00 0.00 H new ATOM 174 N THR A 13 12.089 2.999 -2.335 1.00 0.00 N ATOM 175 CA THR A 13 12.833 2.068 -3.232 1.00 0.00 C ATOM 176 C THR A 13 14.321 1.994 -2.773 1.00 0.00 C ATOM 177 O THR A 13 15.119 2.895 -3.052 1.00 0.00 O ATOM 178 CB THR A 13 12.688 2.463 -4.735 1.00 0.00 C ATOM 179 OG1 THR A 13 13.083 3.814 -4.965 1.00 0.00 O ATOM 180 CG2 THR A 13 11.271 2.276 -5.306 1.00 0.00 C ATOM 0 H THR A 13 12.103 3.970 -2.648 1.00 0.00 H new ATOM 0 HA THR A 13 12.398 1.072 -3.151 1.00 0.00 H new ATOM 0 HB THR A 13 13.352 1.772 -5.254 1.00 0.00 H new ATOM 0 HG1 THR A 13 13.832 4.041 -4.375 1.00 0.00 H new ATOM 0 HG21 THR A 13 11.259 2.574 -6.355 1.00 0.00 H new ATOM 0 HG22 THR A 13 10.980 1.229 -5.223 1.00 0.00 H new ATOM 0 HG23 THR A 13 10.569 2.893 -4.746 1.00 0.00 H new ATOM 188 N ALA A 14 14.672 0.913 -2.051 1.00 0.00 N ATOM 189 CA ALA A 14 16.043 0.693 -1.530 1.00 0.00 C ATOM 190 C ALA A 14 16.415 -0.792 -1.732 1.00 0.00 C ATOM 191 O ALA A 14 16.008 -1.709 -1.015 1.00 0.00 O ATOM 192 CB ALA A 14 16.113 1.121 -0.051 1.00 0.00 C ATOM 193 OXT ALA A 14 17.242 -0.977 -2.812 1.00 0.00 O ATOM 0 H ALA A 14 14.019 0.167 -1.811 1.00 0.00 H new ATOM 0 HA ALA A 14 16.767 1.301 -2.072 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.122 0.958 0.328 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.860 2.178 0.034 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.406 0.531 0.532 1.00 0.00 H new TER 200 ALA A 14