USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, 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 NoAdj-H: A 5 DAB H : 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 41:sc= 0.326 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.847 -8.109 -4.589 1.00 0.00 C HETATM 2 O ACE A 1 -1.387 -7.805 -3.525 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.915 -9.541 -5.107 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.408 -9.553 -6.079 1.00 0.00 H new HETATM 0 H2 ACE A 1 0.094 -9.940 -5.206 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.481 -10.155 -4.406 1.00 0.00 H new ATOM 7 N ILE A 2 -0.182 -7.240 -5.367 1.00 0.00 N ATOM 8 CA ILE A 2 -0.019 -5.795 -5.015 1.00 0.00 C ATOM 9 C ILE A 2 -1.290 -5.030 -5.492 1.00 0.00 C ATOM 10 O ILE A 2 -1.646 -5.067 -6.675 1.00 0.00 O ATOM 11 CB ILE A 2 1.318 -5.171 -5.563 1.00 0.00 C ATOM 12 CG1 ILE A 2 2.619 -5.950 -5.194 1.00 0.00 C ATOM 13 CG2 ILE A 2 1.484 -3.677 -5.177 1.00 0.00 C ATOM 14 CD1 ILE A 2 2.911 -6.160 -3.697 1.00 0.00 C ATOM 0 H ILE A 2 0.258 -7.501 -6.250 1.00 0.00 H new ATOM 0 HA ILE A 2 0.072 -5.700 -3.933 1.00 0.00 H new ATOM 0 HB ILE A 2 1.200 -5.258 -6.643 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.573 -6.929 -5.670 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.465 -5.422 -5.633 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.423 -3.299 -5.581 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.654 -3.101 -5.587 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.491 -3.580 -4.091 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.843 -6.714 -3.582 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.002 -5.192 -3.205 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.096 -6.723 -3.243 1.00 0.00 H new ATOM 26 N TRP A 3 -1.942 -4.325 -4.550 1.00 0.00 N ATOM 27 CA TRP A 3 -3.186 -3.560 -4.834 1.00 0.00 C ATOM 28 C TRP A 3 -2.985 -2.093 -4.358 1.00 0.00 C ATOM 29 O TRP A 3 -3.274 -1.755 -3.206 1.00 0.00 O ATOM 30 CB TRP A 3 -4.412 -4.248 -4.163 1.00 0.00 C ATOM 31 CG TRP A 3 -4.642 -5.739 -4.466 1.00 0.00 C ATOM 32 CD1 TRP A 3 -4.812 -6.313 -5.743 1.00 0.00 C ATOM 33 CD2 TRP A 3 -4.583 -6.807 -3.585 1.00 0.00 C ATOM 34 NE1 TRP A 3 -4.881 -7.717 -5.682 1.00 0.00 N ATOM 35 CE2 TRP A 3 -4.729 -8.002 -4.335 1.00 0.00 C ATOM 36 CE3 TRP A 3 -4.346 -6.863 -2.186 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -4.641 -9.260 -3.691 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -4.273 -8.113 -1.573 1.00 0.00 C ATOM 39 CH2 TRP A 3 -4.417 -9.293 -2.313 1.00 0.00 C ATOM 0 H TRP A 3 -1.633 -4.265 -3.580 1.00 0.00 H new ATOM 0 HA TRP A 3 -3.392 -3.545 -5.904 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.312 -4.135 -3.083 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.308 -3.702 -4.459 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.881 -5.743 -6.658 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.013 -8.373 -6.452 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.225 -5.958 -1.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.745 -10.176 -4.254 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.102 -8.172 -0.508 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.354 -10.246 -1.809 1.00 0.00 H new ATOM 50 N GLY A 4 -2.458 -1.231 -5.249 1.00 0.00 N ATOM 51 CA GLY A 4 -2.223 0.200 -4.936 1.00 0.00 C ATOM 52 C GLY A 4 -0.981 0.483 -4.064 1.00 0.00 C ATOM 53 O GLY A 4 -1.077 0.424 -2.835 1.00 0.00 O ATOM 0 H GLY A 4 -2.185 -1.498 -6.195 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.124 0.749 -5.872 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.103 0.594 -4.427 1.00 0.00 H new HETATM 57 N DAB A 5 0.162 0.797 -4.705 1.00 0.00 N HETATM 58 CA DAB A 5 1.427 1.113 -3.985 1.00 0.00 C HETATM 59 C DAB A 5 1.730 2.632 -4.114 1.00 0.00 C HETATM 60 O DAB A 5 1.847 3.163 -5.224 1.00 0.00 O HETATM 61 CB DAB A 5 2.613 0.247 -4.504 1.00 0.00 C HETATM 62 CG DAB A 5 3.847 0.187 -3.556 1.00 0.00 C HETATM 63 ND DAB A 5 3.576 -0.487 -2.262 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.658 -0.334 -4.064 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.193 1.202 -3.361 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.255 -0.768 -4.674 1.00 0.00 H new HETATM 0 HB2 DAB A 5 2.934 0.638 -5.469 1.00 0.00 H new HETATM 0 HA DAB A 5 1.301 0.868 -2.930 1.00 0.00 H new ATOM 71 N SER A 6 1.868 3.304 -2.959 1.00 0.00 N ATOM 72 CA SER A 6 2.165 4.764 -2.892 1.00 0.00 C ATOM 73 C SER A 6 3.583 5.022 -2.309 1.00 0.00 C ATOM 74 O SER A 6 4.504 5.337 -3.068 1.00 0.00 O ATOM 75 CB SER A 6 0.995 5.541 -2.236 1.00 0.00 C ATOM 76 OG SER A 6 0.709 5.097 -0.914 1.00 0.00 O ATOM 0 H SER A 6 1.779 2.863 -2.044 1.00 0.00 H new ATOM 0 HA SER A 6 2.221 5.180 -3.898 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.238 6.603 -2.213 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.102 5.432 -2.852 1.00 0.00 H new ATOM 0 HG SER A 6 -0.034 5.620 -0.547 1.00 0.00 H new ATOM 82 N GLY A 7 3.758 4.872 -0.986 1.00 0.00 N ATOM 83 CA GLY A 7 5.058 5.095 -0.311 1.00 0.00 C ATOM 84 C GLY A 7 5.932 3.830 -0.223 1.00 0.00 C ATOM 85 O GLY A 7 6.765 3.595 -1.102 1.00 0.00 O ATOM 0 H GLY A 7 3.009 4.594 -0.352 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.607 5.870 -0.846 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.875 5.471 0.696 1.00 0.00 H new ATOM 89 N LYS A 8 5.748 3.043 0.851 1.00 0.00 N ATOM 90 CA LYS A 8 6.525 1.789 1.082 1.00 0.00 C ATOM 91 C LYS A 8 5.645 0.724 1.805 1.00 0.00 C ATOM 92 O LYS A 8 5.262 -0.260 1.166 1.00 0.00 O ATOM 93 CB LYS A 8 7.887 2.106 1.770 1.00 0.00 C ATOM 94 CG LYS A 8 8.869 0.911 1.844 1.00 0.00 C ATOM 95 CD LYS A 8 10.218 1.219 2.529 1.00 0.00 C ATOM 96 CE LYS A 8 11.161 2.120 1.707 1.00 0.00 C ATOM 97 NZ LYS A 8 12.450 2.316 2.405 1.00 0.00 N ATOM 0 H LYS A 8 5.067 3.245 1.583 1.00 0.00 H new ATOM 0 HA LYS A 8 6.793 1.332 0.129 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.369 2.922 1.232 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.693 2.462 2.782 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.385 0.094 2.379 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.065 0.557 0.832 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.023 1.698 3.488 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.727 0.279 2.740 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.337 1.671 0.729 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.687 3.086 1.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.066 2.926 1.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.280 2.765 3.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.911 1.395 2.548 1.00 0.00 H new ATOM 111 N LEU A 9 5.323 0.901 3.108 1.00 0.00 N ATOM 112 CA LEU A 9 4.485 -0.063 3.887 1.00 0.00 C ATOM 113 C LEU A 9 3.018 -0.276 3.393 1.00 0.00 C ATOM 114 O LEU A 9 2.508 -1.394 3.506 1.00 0.00 O ATOM 115 CB LEU A 9 4.610 0.231 5.411 1.00 0.00 C ATOM 116 CG LEU A 9 4.033 1.566 5.977 1.00 0.00 C ATOM 117 CD1 LEU A 9 2.553 1.450 6.403 1.00 0.00 C ATOM 118 CD2 LEU A 9 4.859 2.066 7.179 1.00 0.00 C ATOM 0 H LEU A 9 5.630 1.707 3.652 1.00 0.00 H new ATOM 0 HA LEU A 9 4.907 -1.048 3.686 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.127 -0.588 5.944 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.669 0.197 5.666 1.00 0.00 H new ATOM 0 HG LEU A 9 4.095 2.283 5.158 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.209 2.410 6.788 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.948 1.166 5.542 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.456 0.692 7.180 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.433 2.997 7.551 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.840 1.317 7.970 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.889 2.238 6.866 1.00 0.00 H new ATOM 130 N ILE A 10 2.356 0.768 2.849 1.00 0.00 N ATOM 131 CA ILE A 10 0.965 0.674 2.318 1.00 0.00 C ATOM 132 C ILE A 10 1.035 0.218 0.821 1.00 0.00 C ATOM 133 O ILE A 10 1.036 1.033 -0.108 1.00 0.00 O ATOM 134 CB ILE A 10 0.143 1.978 2.634 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.364 1.887 2.254 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.734 3.289 2.054 1.00 0.00 C ATOM 137 CD1 ILE A 10 -2.174 0.819 3.007 1.00 0.00 C ATOM 0 H ILE A 10 2.763 1.699 2.762 1.00 0.00 H new ATOM 0 HA ILE A 10 0.384 -0.094 2.828 1.00 0.00 H new ATOM 0 HB ILE A 10 0.228 2.033 3.719 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.825 2.859 2.431 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.440 1.688 1.185 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.095 4.128 2.327 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.734 3.448 2.458 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.790 3.214 0.968 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.209 0.841 2.667 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.748 -0.165 2.812 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.139 1.023 4.077 1.00 0.00 H new ATOM 149 N ASP A 11 1.103 -1.113 0.629 1.00 0.00 N ATOM 150 CA ASP A 11 1.209 -1.754 -0.713 1.00 0.00 C ATOM 151 C ASP A 11 0.087 -2.779 -1.056 1.00 0.00 C ATOM 152 O ASP A 11 -0.449 -2.721 -2.167 1.00 0.00 O ATOM 153 CB ASP A 11 2.669 -2.299 -0.899 1.00 0.00 C ATOM 154 CG ASP A 11 3.373 -1.812 -2.176 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.675 -2.607 -3.068 1.00 0.00 O ATOM 0 H ASP A 11 1.087 -1.784 1.397 1.00 0.00 H new ATOM 0 HA ASP A 11 1.023 -0.985 -1.463 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.266 -2.005 -0.036 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.638 -3.389 -0.909 1.00 0.00 H new ATOM 160 N THR A 12 -0.258 -3.714 -0.148 1.00 0.00 N ATOM 161 CA THR A 12 -1.329 -4.726 -0.380 1.00 0.00 C ATOM 162 C THR A 12 -2.630 -4.222 0.319 1.00 0.00 C ATOM 163 O THR A 12 -2.874 -4.511 1.495 1.00 0.00 O ATOM 164 CB THR A 12 -0.893 -6.156 0.074 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.562 -6.195 1.460 1.00 0.00 O ATOM 166 CG2 THR A 12 0.296 -6.744 -0.703 1.00 0.00 C ATOM 0 H THR A 12 0.190 -3.796 0.765 1.00 0.00 H new ATOM 0 HA THR A 12 -1.524 -4.829 -1.447 1.00 0.00 H new ATOM 0 HB THR A 12 -1.771 -6.766 -0.139 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.204 -5.653 1.965 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.526 -7.738 -0.318 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.041 -6.814 -1.760 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.165 -6.098 -0.582 1.00 0.00 H new ATOM 174 N THR A 13 -3.453 -3.447 -0.415 1.00 0.00 N ATOM 175 CA THR A 13 -4.725 -2.876 0.112 1.00 0.00 C ATOM 176 C THR A 13 -5.833 -3.008 -0.975 1.00 0.00 C ATOM 177 O THR A 13 -5.911 -2.203 -1.910 1.00 0.00 O ATOM 178 CB THR A 13 -4.508 -1.439 0.687 1.00 0.00 C ATOM 179 OG1 THR A 13 -5.731 -0.958 1.231 1.00 0.00 O ATOM 180 CG2 THR A 13 -3.952 -0.356 -0.262 1.00 0.00 C ATOM 0 H THR A 13 -3.263 -3.196 -1.385 1.00 0.00 H new ATOM 0 HA THR A 13 -5.079 -3.444 0.972 1.00 0.00 H new ATOM 0 HB THR A 13 -3.721 -1.587 1.427 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.596 -0.058 1.593 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.856 0.586 0.278 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.974 -0.664 -0.632 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.633 -0.225 -1.103 1.00 0.00 H new ATOM 188 N ALA A 14 -6.697 -4.035 -0.847 1.00 0.00 N ATOM 189 CA ALA A 14 -7.800 -4.288 -1.809 1.00 0.00 C ATOM 190 C ALA A 14 -9.042 -3.429 -1.470 1.00 0.00 C ATOM 191 O ALA A 14 -9.991 -3.817 -0.788 1.00 0.00 O ATOM 192 CB ALA A 14 -8.102 -5.799 -1.826 1.00 0.00 C ATOM 193 OXT ALA A 14 -8.955 -2.171 -2.011 1.00 0.00 O ATOM 0 H ALA A 14 -6.655 -4.709 -0.083 1.00 0.00 H new ATOM 0 HA ALA A 14 -7.500 -3.989 -2.813 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.911 -6.001 -2.529 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.210 -6.345 -2.133 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.399 -6.122 -0.828 1.00 0.00 H new TER 200 ALA A 14