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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -6.445 3.926 -1.808 1.00 0.00 C HETATM 2 O ACE A 1 -5.820 4.693 -2.545 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.872 4.252 -1.382 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.542 3.463 -1.722 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.920 4.326 -0.296 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.176 5.201 -1.824 1.00 0.00 H new ATOM 7 N ILE A 2 -5.950 2.774 -1.337 1.00 0.00 N ATOM 8 CA ILE A 2 -4.573 2.289 -1.653 1.00 0.00 C ATOM 9 C ILE A 2 -4.706 1.370 -2.905 1.00 0.00 C ATOM 10 O ILE A 2 -5.152 0.223 -2.794 1.00 0.00 O ATOM 11 CB ILE A 2 -3.880 1.560 -0.442 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.980 2.274 0.941 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.408 1.179 -0.752 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.325 3.660 1.068 1.00 0.00 C ATOM 0 H ILE A 2 -6.477 2.146 -0.730 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.915 3.133 -1.859 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.476 0.654 -0.332 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.036 2.375 1.193 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.535 1.620 1.691 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.972 0.679 0.113 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.379 0.509 -1.612 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.838 2.081 -0.975 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.470 4.040 2.079 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.258 3.579 0.860 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.782 4.345 0.354 1.00 0.00 H new ATOM 26 N TRP A 3 -4.314 1.884 -4.081 1.00 0.00 N ATOM 27 CA TRP A 3 -4.400 1.122 -5.360 1.00 0.00 C ATOM 28 C TRP A 3 -2.961 0.745 -5.800 1.00 0.00 C ATOM 29 O TRP A 3 -2.270 1.527 -6.462 1.00 0.00 O ATOM 30 CB TRP A 3 -5.201 1.925 -6.424 1.00 0.00 C ATOM 31 CG TRP A 3 -6.688 2.122 -6.079 1.00 0.00 C ATOM 32 CD1 TRP A 3 -7.258 3.289 -5.524 1.00 0.00 C ATOM 33 CD2 TRP A 3 -7.717 1.197 -6.132 1.00 0.00 C ATOM 34 NE1 TRP A 3 -8.623 3.115 -5.230 1.00 0.00 N ATOM 35 CE2 TRP A 3 -8.886 1.810 -5.611 1.00 0.00 C ATOM 36 CE3 TRP A 3 -7.741 -0.158 -6.547 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -10.085 1.066 -5.496 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -8.935 -0.869 -6.428 1.00 0.00 C ATOM 39 CH2 TRP A 3 -10.089 -0.268 -5.910 1.00 0.00 C ATOM 0 H TRP A 3 -3.932 2.824 -4.184 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.956 0.194 -5.230 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.736 2.903 -6.550 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.127 1.411 -7.382 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.712 4.204 -5.347 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -9.270 3.794 -4.829 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.855 -0.629 -6.946 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.979 1.521 -5.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.970 -1.902 -6.741 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -10.998 -0.846 -5.829 1.00 0.00 H new ATOM 50 N GLY A 4 -2.522 -0.464 -5.404 1.00 0.00 N ATOM 51 CA GLY A 4 -1.170 -0.972 -5.723 1.00 0.00 C ATOM 52 C GLY A 4 -0.178 -0.705 -4.578 1.00 0.00 C ATOM 53 O GLY A 4 -0.022 -1.547 -3.688 1.00 0.00 O ATOM 0 H GLY A 4 -3.088 -1.114 -4.858 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.220 -2.043 -5.919 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.809 -0.498 -6.636 1.00 0.00 H new HETATM 57 N DAB A 5 0.491 0.463 -4.619 1.00 0.00 N HETATM 58 CA DAB A 5 1.475 0.865 -3.582 1.00 0.00 C HETATM 59 C DAB A 5 1.444 2.404 -3.392 1.00 0.00 C HETATM 60 O DAB A 5 1.610 3.165 -4.352 1.00 0.00 O HETATM 61 CB DAB A 5 2.905 0.365 -3.949 1.00 0.00 C HETATM 62 CG DAB A 5 3.946 0.361 -2.795 1.00 0.00 C HETATM 63 ND DAB A 5 3.574 -0.475 -1.630 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.901 0.011 -3.186 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.097 1.386 -2.456 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.824 -0.649 -4.341 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.290 0.989 -4.756 1.00 0.00 H new HETATM 0 HA DAB A 5 1.201 0.398 -2.636 1.00 0.00 H new HETATM 0 H DAB A 5 -0.078 1.171 -5.084 1.00 0.00 H new ATOM 71 N SER A 6 1.254 2.844 -2.135 1.00 0.00 N ATOM 72 CA SER A 6 1.218 4.288 -1.779 1.00 0.00 C ATOM 73 C SER A 6 2.444 4.588 -0.866 1.00 0.00 C ATOM 74 O SER A 6 2.345 4.569 0.365 1.00 0.00 O ATOM 75 CB SER A 6 -0.136 4.643 -1.123 1.00 0.00 C ATOM 76 OG SER A 6 -1.214 4.494 -2.043 1.00 0.00 O ATOM 0 H SER A 6 1.121 2.221 -1.338 1.00 0.00 H new ATOM 0 HA SER A 6 1.292 4.918 -2.665 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.302 4.001 -0.258 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.107 5.669 -0.757 1.00 0.00 H new ATOM 0 HG SER A 6 -2.057 4.724 -1.599 1.00 0.00 H new ATOM 82 N GLY A 7 3.610 4.850 -1.490 1.00 0.00 N ATOM 83 CA GLY A 7 4.862 5.146 -0.761 1.00 0.00 C ATOM 84 C GLY A 7 5.810 3.936 -0.735 1.00 0.00 C ATOM 85 O GLY A 7 6.623 3.768 -1.648 1.00 0.00 O ATOM 0 H GLY A 7 3.712 4.863 -2.505 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.365 5.991 -1.231 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.626 5.444 0.260 1.00 0.00 H new ATOM 89 N LYS A 8 5.704 3.116 0.326 1.00 0.00 N ATOM 90 CA LYS A 8 6.557 1.903 0.501 1.00 0.00 C ATOM 91 C LYS A 8 5.916 0.875 1.483 1.00 0.00 C ATOM 92 O LYS A 8 5.560 -0.222 1.043 1.00 0.00 O ATOM 93 CB LYS A 8 8.030 2.278 0.870 1.00 0.00 C ATOM 94 CG LYS A 8 9.063 1.124 0.904 1.00 0.00 C ATOM 95 CD LYS A 8 9.339 0.467 -0.466 1.00 0.00 C ATOM 96 CE LYS A 8 10.419 -0.626 -0.389 1.00 0.00 C ATOM 97 NZ LYS A 8 10.649 -1.237 -1.715 1.00 0.00 N ATOM 0 H LYS A 8 5.037 3.263 1.083 1.00 0.00 H new ATOM 0 HA LYS A 8 6.609 1.397 -0.463 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.379 3.024 0.155 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.023 2.755 1.850 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.002 1.506 1.305 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.710 0.358 1.595 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.415 0.034 -0.850 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.652 1.233 -1.176 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.349 -0.198 -0.016 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.114 -1.394 0.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.382 -1.971 -1.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.765 -1.665 -2.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.962 -0.506 -2.385 1.00 0.00 H new ATOM 111 N LEU A 9 5.782 1.198 2.791 1.00 0.00 N ATOM 112 CA LEU A 9 5.201 0.278 3.815 1.00 0.00 C ATOM 113 C LEU A 9 3.720 -0.167 3.610 1.00 0.00 C ATOM 114 O LEU A 9 3.404 -1.330 3.879 1.00 0.00 O ATOM 115 CB LEU A 9 5.557 0.758 5.258 1.00 0.00 C ATOM 116 CG LEU A 9 4.885 1.988 5.944 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.882 3.283 5.109 1.00 0.00 C ATOM 118 CD2 LEU A 9 3.485 1.696 6.517 1.00 0.00 C ATOM 0 H LEU A 9 6.071 2.099 3.172 1.00 0.00 H new ATOM 0 HA LEU A 9 5.700 -0.678 3.654 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.385 -0.093 5.916 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.630 0.952 5.262 1.00 0.00 H new ATOM 0 HG LEU A 9 5.549 2.178 6.787 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.393 4.078 5.672 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.908 3.574 4.886 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.342 3.114 4.177 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.084 2.599 6.977 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.823 1.374 5.713 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.556 0.908 7.267 1.00 0.00 H new ATOM 130 N ILE A 10 2.833 0.733 3.139 1.00 0.00 N ATOM 131 CA ILE A 10 1.401 0.412 2.873 1.00 0.00 C ATOM 132 C ILE A 10 1.315 -0.021 1.373 1.00 0.00 C ATOM 133 O ILE A 10 1.306 0.813 0.462 1.00 0.00 O ATOM 134 CB ILE A 10 0.442 1.559 3.355 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.068 1.213 3.232 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.692 2.946 2.712 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.560 0.014 4.058 1.00 0.00 C ATOM 0 H ILE A 10 3.080 1.701 2.931 1.00 0.00 H new ATOM 0 HA ILE A 10 1.032 -0.425 3.466 1.00 0.00 H new ATOM 0 HB ILE A 10 0.705 1.635 4.410 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.645 2.090 3.524 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.291 1.020 2.183 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.022 3.666 3.112 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.706 3.275 2.940 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.568 2.874 1.631 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.627 -0.130 3.891 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.021 -0.883 3.754 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.381 0.203 5.116 1.00 0.00 H new ATOM 149 N ASP A 11 1.280 -1.349 1.146 1.00 0.00 N ATOM 150 CA ASP A 11 1.251 -1.949 -0.213 1.00 0.00 C ATOM 151 C ASP A 11 0.107 -3.001 -0.340 1.00 0.00 C ATOM 152 O ASP A 11 0.339 -4.209 -0.230 1.00 0.00 O ATOM 153 CB ASP A 11 2.693 -2.489 -0.535 1.00 0.00 C ATOM 154 CG ASP A 11 3.412 -1.806 -1.714 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.775 -2.475 -2.686 1.00 0.00 O ATOM 0 H ASP A 11 1.271 -2.040 1.896 1.00 0.00 H new ATOM 0 HA ASP A 11 1.006 -1.207 -0.973 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.310 -2.379 0.357 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.623 -3.556 -0.744 1.00 0.00 H new ATOM 160 N THR A 12 -1.135 -2.524 -0.565 1.00 0.00 N ATOM 161 CA THR A 12 -2.335 -3.390 -0.749 1.00 0.00 C ATOM 162 C THR A 12 -3.032 -3.006 -2.095 1.00 0.00 C ATOM 163 O THR A 12 -3.111 -1.831 -2.471 1.00 0.00 O ATOM 164 CB THR A 12 -3.265 -3.371 0.502 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.270 -4.368 0.353 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.975 -2.046 0.832 1.00 0.00 C ATOM 0 H THR A 12 -1.342 -1.527 -0.626 1.00 0.00 H new ATOM 0 HA THR A 12 -2.039 -4.436 -0.830 1.00 0.00 H new ATOM 0 HB THR A 12 -2.581 -3.549 1.332 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.856 -4.361 1.138 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.588 -2.174 1.724 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.231 -1.270 1.011 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.609 -1.755 -0.005 1.00 0.00 H new ATOM 174 N THR A 13 -3.557 -4.017 -2.809 1.00 0.00 N ATOM 175 CA THR A 13 -4.248 -3.823 -4.122 1.00 0.00 C ATOM 176 C THR A 13 -5.619 -3.074 -4.066 1.00 0.00 C ATOM 177 O THR A 13 -5.839 -2.189 -4.897 1.00 0.00 O ATOM 178 CB THR A 13 -4.369 -5.161 -4.916 1.00 0.00 C ATOM 179 OG1 THR A 13 -5.094 -6.137 -4.171 1.00 0.00 O ATOM 180 CG2 THR A 13 -3.028 -5.779 -5.348 1.00 0.00 C ATOM 0 H THR A 13 -3.521 -4.990 -2.506 1.00 0.00 H new ATOM 0 HA THR A 13 -3.589 -3.144 -4.663 1.00 0.00 H new ATOM 0 HB THR A 13 -4.903 -4.884 -5.825 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.157 -6.965 -4.691 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.213 -6.705 -5.893 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.496 -5.079 -5.992 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.424 -5.991 -4.466 1.00 0.00 H new ATOM 188 N ALA A 14 -6.525 -3.415 -3.126 1.00 0.00 N ATOM 189 CA ALA A 14 -7.852 -2.761 -3.006 1.00 0.00 C ATOM 190 C ALA A 14 -7.773 -1.418 -2.242 1.00 0.00 C ATOM 191 O ALA A 14 -7.400 -1.328 -1.066 1.00 0.00 O ATOM 192 CB ALA A 14 -8.820 -3.739 -2.319 1.00 0.00 C ATOM 193 OXT ALA A 14 -8.164 -0.359 -3.042 1.00 0.00 O ATOM 0 H ALA A 14 -6.363 -4.145 -2.432 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.218 -2.519 -4.004 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.801 -3.273 -2.223 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.906 -4.646 -2.917 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.440 -3.992 -1.329 1.00 0.00 H new TER 200 ALA A 14