USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 hydrogens (8 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 SET HG : A 11 SET OG : A 11 SET CB :(short bond) USER MOD NoAdj-H: A 11 SET HB3 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HB2 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HA : A 11 SET CA : A 11 SET N :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET 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 -18:sc= 0.246 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 3.689 -12.128 2.456 1.00 0.00 C HETATM 2 O ACE A 1 4.803 -12.610 2.237 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.958 -12.433 3.760 1.00 0.00 C HETATM 0 H1 ACE A 1 2.771 -11.504 4.298 1.00 0.00 H new HETATM 0 H2 ACE A 1 2.009 -12.921 3.539 1.00 0.00 H new HETATM 0 H3 ACE A 1 3.571 -13.092 4.375 1.00 0.00 H new ATOM 7 N ILE A 2 3.033 -11.329 1.605 1.00 0.00 N ATOM 8 CA ILE A 2 3.581 -10.912 0.275 1.00 0.00 C ATOM 9 C ILE A 2 3.510 -9.361 0.086 1.00 0.00 C ATOM 10 O ILE A 2 4.551 -8.741 -0.151 1.00 0.00 O ATOM 11 CB ILE A 2 3.028 -11.739 -0.948 1.00 0.00 C ATOM 12 CG1 ILE A 2 1.474 -11.812 -1.067 1.00 0.00 C ATOM 13 CG2 ILE A 2 3.655 -13.156 -0.991 1.00 0.00 C ATOM 14 CD1 ILE A 2 0.934 -12.278 -2.430 1.00 0.00 C ATOM 0 H ILE A 2 2.109 -10.946 1.803 1.00 0.00 H new ATOM 0 HA ILE A 2 4.639 -11.174 0.287 1.00 0.00 H new ATOM 0 HB ILE A 2 3.342 -11.170 -1.823 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.100 -12.487 -0.298 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.064 -10.825 -0.852 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.256 -13.705 -1.844 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.737 -13.072 -1.088 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.413 -13.689 -0.072 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.156 -12.293 -2.404 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.269 -11.592 -3.208 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.305 -13.280 -2.645 1.00 0.00 H new ATOM 26 N TRP A 3 2.319 -8.733 0.187 1.00 0.00 N ATOM 27 CA TRP A 3 2.150 -7.263 0.025 1.00 0.00 C ATOM 28 C TRP A 3 2.478 -6.469 1.327 1.00 0.00 C ATOM 29 O TRP A 3 3.433 -5.687 1.320 1.00 0.00 O ATOM 30 CB TRP A 3 0.740 -6.985 -0.587 1.00 0.00 C ATOM 31 CG TRP A 3 0.283 -5.515 -0.699 1.00 0.00 C ATOM 32 CD1 TRP A 3 -0.923 -5.008 -0.163 1.00 0.00 C ATOM 33 CD2 TRP A 3 0.908 -4.422 -1.289 1.00 0.00 C ATOM 34 NE1 TRP A 3 -1.061 -3.629 -0.392 1.00 0.00 N ATOM 35 CE2 TRP A 3 0.080 -3.287 -1.091 1.00 0.00 C ATOM 36 CE3 TRP A 3 2.136 -4.295 -1.989 1.00 0.00 C ATOM 37 CZ2 TRP A 3 0.468 -2.025 -1.593 1.00 0.00 C ATOM 38 CZ3 TRP A 3 2.503 -3.037 -2.469 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.681 -1.920 -2.275 1.00 0.00 C ATOM 0 H TRP A 3 1.447 -9.224 0.382 1.00 0.00 H new ATOM 0 HA TRP A 3 2.889 -6.880 -0.679 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.716 -7.420 -1.586 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.003 -7.520 0.012 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.652 -5.609 0.360 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.828 -3.020 -0.107 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.773 -5.153 -2.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.161 -1.159 -1.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 3.437 -2.923 -2.999 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.991 -0.960 -2.660 1.00 0.00 H new ATOM 50 N GLY A 4 1.691 -6.639 2.411 1.00 0.00 N ATOM 51 CA GLY A 4 1.905 -5.894 3.675 1.00 0.00 C ATOM 52 C GLY A 4 1.244 -4.502 3.604 1.00 0.00 C ATOM 53 O GLY A 4 0.058 -4.359 3.913 1.00 0.00 O ATOM 0 H GLY A 4 0.902 -7.285 2.438 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.489 -6.458 4.510 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.973 -5.786 3.863 1.00 0.00 H new ATOM 57 N ASP A 5 2.032 -3.489 3.200 1.00 0.00 N ATOM 58 CA ASP A 5 1.552 -2.089 3.043 1.00 0.00 C ATOM 59 C ASP A 5 2.450 -1.326 1.995 1.00 0.00 C ATOM 60 O ASP A 5 3.592 -1.721 1.728 1.00 0.00 O ATOM 61 CB ASP A 5 1.511 -1.370 4.434 1.00 0.00 C ATOM 62 CG ASP A 5 0.804 0.001 4.437 1.00 0.00 C ATOM 63 OD1 ASP A 5 1.464 1.043 4.437 1.00 0.00 O ATOM 0 H ASP A 5 3.019 -3.610 2.972 1.00 0.00 H new ATOM 0 HA ASP A 5 0.533 -2.092 2.656 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.010 -2.022 5.149 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.533 -1.236 4.787 1.00 0.00 H new ATOM 68 N SER A 6 1.956 -0.207 1.412 1.00 0.00 N ATOM 69 CA SER A 6 2.722 0.604 0.426 1.00 0.00 C ATOM 70 C SER A 6 3.852 1.497 1.033 1.00 0.00 C ATOM 71 O SER A 6 4.981 1.450 0.536 1.00 0.00 O ATOM 72 CB SER A 6 1.706 1.454 -0.374 1.00 0.00 C ATOM 73 OG SER A 6 2.331 2.091 -1.484 1.00 0.00 O ATOM 0 H SER A 6 1.024 0.159 1.607 1.00 0.00 H new ATOM 0 HA SER A 6 3.262 -0.090 -0.217 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.893 0.819 -0.726 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.263 2.206 0.279 1.00 0.00 H new ATOM 0 HG SER A 6 1.667 2.620 -1.974 1.00 0.00 H new ATOM 79 N GLY A 7 3.556 2.307 2.072 1.00 0.00 N ATOM 80 CA GLY A 7 4.544 3.218 2.703 1.00 0.00 C ATOM 81 C GLY A 7 4.651 4.606 2.027 1.00 0.00 C ATOM 82 O GLY A 7 5.754 5.030 1.673 1.00 0.00 O ATOM 0 H GLY A 7 2.630 2.350 2.498 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.276 3.356 3.750 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.524 2.741 2.685 1.00 0.00 H new ATOM 86 N LYS A 8 3.509 5.302 1.862 1.00 0.00 N ATOM 87 CA LYS A 8 3.440 6.645 1.224 1.00 0.00 C ATOM 88 C LYS A 8 2.111 7.339 1.657 1.00 0.00 C ATOM 89 O LYS A 8 2.164 8.329 2.392 1.00 0.00 O ATOM 90 CB LYS A 8 3.655 6.566 -0.321 1.00 0.00 C ATOM 91 CG LYS A 8 3.785 7.934 -1.027 1.00 0.00 C ATOM 92 CD LYS A 8 4.033 7.801 -2.543 1.00 0.00 C ATOM 93 CE LYS A 8 4.166 9.167 -3.240 1.00 0.00 C ATOM 94 NZ LYS A 8 4.408 9.002 -4.688 1.00 0.00 N ATOM 0 H LYS A 8 2.600 4.953 2.167 1.00 0.00 H new ATOM 0 HA LYS A 8 4.262 7.271 1.572 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.555 5.983 -0.519 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.820 6.023 -0.763 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.876 8.511 -0.861 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.605 8.494 -0.577 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.941 7.221 -2.710 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.212 7.244 -2.995 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.258 9.749 -3.084 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.986 9.729 -2.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.494 9.937 -5.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.287 8.467 -4.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.613 8.486 -5.116 1.00 0.00 H new ATOM 108 N LEU A 9 0.939 6.842 1.199 1.00 0.00 N ATOM 109 CA LEU A 9 -0.389 7.418 1.545 1.00 0.00 C ATOM 110 C LEU A 9 -1.421 6.265 1.737 1.00 0.00 C ATOM 111 O LEU A 9 -1.781 5.971 2.880 1.00 0.00 O ATOM 112 CB LEU A 9 -0.782 8.522 0.511 1.00 0.00 C ATOM 113 CG LEU A 9 -2.100 9.302 0.778 1.00 0.00 C ATOM 114 CD1 LEU A 9 -2.042 10.168 2.053 1.00 0.00 C ATOM 115 CD2 LEU A 9 -2.459 10.184 -0.434 1.00 0.00 C ATOM 0 H LEU A 9 0.883 6.033 0.581 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.363 7.939 2.502 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.034 9.243 0.459 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.858 8.055 -0.471 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.875 8.551 0.934 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.992 10.687 2.184 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.855 9.531 2.917 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.239 10.899 1.960 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.384 10.723 -0.230 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.655 10.898 -0.615 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.592 9.556 -1.315 1.00 0.00 H new ATOM 127 N ILE A 10 -1.887 5.613 0.647 1.00 0.00 N ATOM 128 CA ILE A 10 -2.881 4.501 0.715 1.00 0.00 C ATOM 129 C ILE A 10 -2.106 3.149 0.860 1.00 0.00 C ATOM 130 O ILE A 10 -1.442 2.687 -0.073 1.00 0.00 O ATOM 131 CB ILE A 10 -3.905 4.635 -0.471 1.00 0.00 C ATOM 132 CG1 ILE A 10 -5.277 3.946 -0.223 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.351 4.344 -1.889 1.00 0.00 C ATOM 134 CD1 ILE A 10 -5.329 2.411 -0.239 1.00 0.00 C ATOM 0 H ILE A 10 -1.590 5.837 -0.303 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.518 4.543 1.598 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.094 5.708 -0.469 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.649 4.282 0.745 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.975 4.311 -0.977 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.147 4.468 -2.623 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.540 5.037 -2.112 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.976 3.322 -1.930 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.350 2.080 -0.051 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.002 2.046 -1.213 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.671 2.017 0.536 1.00 0.00 H new HETATM 146 N SET A 11 -2.198 2.529 2.053 1.00 0.00 N HETATM 147 CA SET A 11 -1.493 1.255 2.370 1.00 0.00 C HETATM 148 CB SET A 11 -2.082 -0.040 1.723 1.00 0.00 C HETATM 149 OG SET A 11 -1.355 -0.724 0.999 1.00 0.00 O HETATM 150 NT SET A 11 -0.532 -0.031 4.357 1.00 0.00 N HETATM 151 C SET A 11 -1.328 1.156 3.920 1.00 0.00 C HETATM 0 HA SET A 11 -0.516 1.304 1.890 1.00 0.00 H new ATOM 157 N THR A 12 -3.360 -0.375 1.987 1.00 0.00 N ATOM 158 CA THR A 12 -4.013 -1.619 1.472 1.00 0.00 C ATOM 159 C THR A 12 -4.096 -1.922 -0.060 1.00 0.00 C ATOM 160 O THR A 12 -4.284 -3.090 -0.415 1.00 0.00 O ATOM 161 CB THR A 12 -5.377 -1.809 2.208 1.00 0.00 C ATOM 162 OG1 THR A 12 -5.837 -3.147 2.043 1.00 0.00 O ATOM 163 CG2 THR A 12 -6.514 -0.861 1.778 1.00 0.00 C ATOM 0 HA THR A 12 -3.281 -2.389 1.717 1.00 0.00 H new ATOM 0 HB THR A 12 -5.153 -1.566 3.247 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.366 -3.564 1.292 1.00 0.00 H new ATOM 0 HG21 THR A 12 -7.412 -1.084 2.355 1.00 0.00 H new ATOM 0 HG22 THR A 12 -6.214 0.171 1.958 1.00 0.00 H new ATOM 0 HG23 THR A 12 -6.721 -0.999 0.717 1.00 0.00 H new ATOM 171 N THR A 13 -3.970 -0.922 -0.946 1.00 0.00 N ATOM 172 CA THR A 13 -4.036 -1.137 -2.422 1.00 0.00 C ATOM 173 C THR A 13 -3.279 0.002 -3.167 1.00 0.00 C ATOM 174 O THR A 13 -3.768 1.132 -3.257 1.00 0.00 O ATOM 175 CB THR A 13 -5.490 -1.391 -2.945 1.00 0.00 C ATOM 176 OG1 THR A 13 -5.455 -1.676 -4.339 1.00 0.00 O ATOM 177 CG2 THR A 13 -6.538 -0.286 -2.715 1.00 0.00 C ATOM 0 H THR A 13 -3.821 0.050 -0.677 1.00 0.00 H new ATOM 0 HA THR A 13 -3.517 -2.067 -2.652 1.00 0.00 H new ATOM 0 HB THR A 13 -5.826 -2.228 -2.334 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.366 -1.836 -4.663 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.496 -0.601 -3.129 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.647 -0.105 -1.646 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.214 0.631 -3.207 1.00 0.00 H new ATOM 185 N ALA A 14 -2.087 -0.307 -3.711 1.00 0.00 N ATOM 186 CA ALA A 14 -1.262 0.671 -4.463 1.00 0.00 C ATOM 187 C ALA A 14 -0.425 -0.092 -5.511 1.00 0.00 C ATOM 188 O ALA A 14 0.510 -0.845 -5.233 1.00 0.00 O ATOM 189 CB ALA A 14 -0.370 1.495 -3.517 1.00 0.00 C ATOM 190 OXT ALA A 14 -0.843 0.160 -6.791 1.00 0.00 O ATOM 0 H ALA A 14 -1.666 -1.234 -3.645 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.913 1.382 -4.972 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.222 2.202 -4.099 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.995 2.040 -2.810 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.296 0.827 -2.971 1.00 0.00 H new TER 197 ALA A 14