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 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 45:sc= 0.332 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.136 -8.457 -6.404 1.00 0.00 C HETATM 2 O ACE A 1 -3.197 -7.849 -6.569 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.966 -9.873 -6.940 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.139 -9.896 -7.650 1.00 0.00 H new HETATM 0 H2 ACE A 1 -1.754 -10.552 -6.114 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.883 -10.185 -7.440 1.00 0.00 H new ATOM 7 N ILE A 2 -1.069 -7.946 -5.772 1.00 0.00 N ATOM 8 CA ILE A 2 -1.055 -6.571 -5.181 1.00 0.00 C ATOM 9 C ILE A 2 -0.598 -5.580 -6.293 1.00 0.00 C ATOM 10 O ILE A 2 0.568 -5.582 -6.698 1.00 0.00 O ATOM 11 CB ILE A 2 -0.221 -6.472 -3.852 1.00 0.00 C ATOM 12 CG1 ILE A 2 -0.620 -7.496 -2.743 1.00 0.00 C ATOM 13 CG2 ILE A 2 -0.207 -5.040 -3.254 1.00 0.00 C ATOM 14 CD1 ILE A 2 -2.077 -7.458 -2.242 1.00 0.00 C ATOM 0 H ILE A 2 -0.194 -8.456 -5.649 1.00 0.00 H new ATOM 0 HA ILE A 2 -2.060 -6.300 -4.856 1.00 0.00 H new ATOM 0 HB ILE A 2 0.786 -6.736 -4.176 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.418 -8.499 -3.120 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.036 -7.340 -1.887 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.384 -5.034 -2.338 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.232 -4.349 -3.974 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.227 -4.729 -3.029 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.218 -8.219 -1.475 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.292 -6.475 -1.822 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.753 -7.652 -3.075 1.00 0.00 H new ATOM 26 N TRP A 3 -1.539 -4.734 -6.755 1.00 0.00 N ATOM 27 CA TRP A 3 -1.277 -3.741 -7.831 1.00 0.00 C ATOM 28 C TRP A 3 -1.721 -2.343 -7.315 1.00 0.00 C ATOM 29 O TRP A 3 -2.890 -1.965 -7.446 1.00 0.00 O ATOM 30 CB TRP A 3 -2.006 -4.157 -9.148 1.00 0.00 C ATOM 31 CG TRP A 3 -1.713 -5.573 -9.686 1.00 0.00 C ATOM 32 CD1 TRP A 3 -0.438 -6.118 -9.944 1.00 0.00 C ATOM 33 CD2 TRP A 3 -2.605 -6.615 -9.885 1.00 0.00 C ATOM 34 NE1 TRP A 3 -0.509 -7.472 -10.318 1.00 0.00 N ATOM 35 CE2 TRP A 3 -1.863 -7.761 -10.269 1.00 0.00 C ATOM 36 CE3 TRP A 3 -4.010 -6.699 -9.707 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -2.521 -8.995 -10.480 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -4.638 -7.926 -9.924 1.00 0.00 C ATOM 39 CH2 TRP A 3 -3.904 -9.057 -10.306 1.00 0.00 C ATOM 0 H TRP A 3 -2.495 -4.714 -6.401 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.215 -3.701 -8.073 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -3.080 -4.071 -8.984 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.744 -3.438 -9.924 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.484 -5.561 -9.864 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.258 -8.096 -10.567 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.581 -5.832 -9.410 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.963 -9.873 -10.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -5.707 -8.005 -9.795 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.418 -9.993 -10.469 1.00 0.00 H new ATOM 50 N GLY A 4 -0.781 -1.594 -6.710 1.00 0.00 N ATOM 51 CA GLY A 4 -1.064 -0.247 -6.161 1.00 0.00 C ATOM 52 C GLY A 4 -0.310 -0.007 -4.841 1.00 0.00 C ATOM 53 O GLY A 4 -0.719 -0.538 -3.801 1.00 0.00 O ATOM 0 H GLY A 4 0.185 -1.897 -6.587 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.776 0.512 -6.889 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.136 -0.139 -5.994 1.00 0.00 H new HETATM 57 N DAB A 5 0.773 0.791 -4.881 1.00 0.00 N HETATM 58 CA DAB A 5 1.588 1.112 -3.679 1.00 0.00 C HETATM 59 C DAB A 5 1.693 2.655 -3.535 1.00 0.00 C HETATM 60 O DAB A 5 2.167 3.345 -4.444 1.00 0.00 O HETATM 61 CB DAB A 5 2.986 0.440 -3.783 1.00 0.00 C HETATM 62 CG DAB A 5 3.766 0.316 -2.447 1.00 0.00 C HETATM 63 ND DAB A 5 3.129 -0.582 -1.454 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.771 -0.049 -2.658 1.00 0.00 H new HETATM 0 HG2 DAB A 5 3.873 1.308 -2.008 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.861 -0.557 -4.205 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.593 1.010 -4.487 1.00 0.00 H new HETATM 0 HA DAB A 5 1.109 0.717 -2.783 1.00 0.00 H new ATOM 71 N SER A 6 1.261 3.176 -2.373 1.00 0.00 N ATOM 72 CA SER A 6 1.295 4.635 -2.078 1.00 0.00 C ATOM 73 C SER A 6 2.356 4.898 -0.972 1.00 0.00 C ATOM 74 O SER A 6 2.034 4.951 0.222 1.00 0.00 O ATOM 75 CB SER A 6 -0.126 5.125 -1.708 1.00 0.00 C ATOM 76 OG SER A 6 -1.002 5.054 -2.830 1.00 0.00 O ATOM 0 H SER A 6 0.881 2.611 -1.613 1.00 0.00 H new ATOM 0 HA SER A 6 1.596 5.210 -2.954 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.523 4.518 -0.894 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.077 6.152 -1.345 1.00 0.00 H new ATOM 0 HG SER A 6 -1.893 5.367 -2.569 1.00 0.00 H new ATOM 82 N GLY A 7 3.629 5.055 -1.384 1.00 0.00 N ATOM 83 CA GLY A 7 4.755 5.306 -0.459 1.00 0.00 C ATOM 84 C GLY A 7 5.784 4.170 -0.535 1.00 0.00 C ATOM 85 O GLY A 7 6.645 4.177 -1.419 1.00 0.00 O ATOM 0 H GLY A 7 3.907 5.012 -2.364 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.233 6.253 -0.709 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.381 5.397 0.561 1.00 0.00 H new ATOM 89 N LYS A 8 5.694 3.209 0.402 1.00 0.00 N ATOM 90 CA LYS A 8 6.624 2.044 0.460 1.00 0.00 C ATOM 91 C LYS A 8 6.026 0.859 1.279 1.00 0.00 C ATOM 92 O LYS A 8 5.737 -0.185 0.687 1.00 0.00 O ATOM 93 CB LYS A 8 8.058 2.464 0.926 1.00 0.00 C ATOM 94 CG LYS A 8 9.155 1.371 0.922 1.00 0.00 C ATOM 95 CD LYS A 8 9.508 0.812 -0.473 1.00 0.00 C ATOM 96 CE LYS A 8 10.637 -0.234 -0.423 1.00 0.00 C ATOM 97 NZ LYS A 8 10.936 -0.755 -1.771 1.00 0.00 N ATOM 0 H LYS A 8 4.987 3.208 1.137 1.00 0.00 H new ATOM 0 HA LYS A 8 6.742 1.669 -0.557 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.394 3.281 0.288 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.981 2.861 1.938 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.059 1.782 1.372 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.829 0.547 1.556 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.620 0.361 -0.915 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.807 1.633 -1.124 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.534 0.214 0.005 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.348 -1.056 0.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.700 -1.458 -1.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.085 -1.202 -2.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.234 0.028 -2.387 1.00 0.00 H new ATOM 111 N LEU A 9 5.852 0.996 2.613 1.00 0.00 N ATOM 112 CA LEU A 9 5.324 -0.096 3.482 1.00 0.00 C ATOM 113 C LEU A 9 3.798 -0.404 3.365 1.00 0.00 C ATOM 114 O LEU A 9 3.431 -1.556 3.621 1.00 0.00 O ATOM 115 CB LEU A 9 5.752 0.095 4.977 1.00 0.00 C ATOM 116 CG LEU A 9 7.257 0.067 5.382 1.00 0.00 C ATOM 117 CD1 LEU A 9 8.008 -1.186 4.889 1.00 0.00 C ATOM 118 CD2 LEU A 9 8.035 1.348 5.028 1.00 0.00 C ATOM 0 H LEU A 9 6.069 1.854 3.119 1.00 0.00 H new ATOM 0 HA LEU A 9 5.801 -0.989 3.078 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.349 1.052 5.307 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.249 -0.679 5.556 1.00 0.00 H new ATOM 0 HG LEU A 9 7.221 0.017 6.470 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.049 -1.135 5.208 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.543 -2.078 5.309 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.964 -1.232 3.801 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.073 1.243 5.345 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.999 1.510 3.951 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.585 2.200 5.538 1.00 0.00 H new ATOM 130 N ILE A 10 2.912 0.553 2.995 1.00 0.00 N ATOM 131 CA ILE A 10 1.448 0.286 2.865 1.00 0.00 C ATOM 132 C ILE A 10 1.182 -0.165 1.392 1.00 0.00 C ATOM 133 O ILE A 10 1.153 0.642 0.457 1.00 0.00 O ATOM 134 CB ILE A 10 0.558 1.448 3.434 1.00 0.00 C ATOM 135 CG1 ILE A 10 0.704 2.857 2.780 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.701 1.559 4.977 1.00 0.00 C ATOM 137 CD1 ILE A 10 -0.361 3.171 1.715 1.00 0.00 C ATOM 0 H ILE A 10 3.179 1.514 2.781 1.00 0.00 H new ATOM 0 HA ILE A 10 1.131 -0.535 3.507 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.447 1.135 3.151 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.655 3.615 3.562 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.691 2.933 2.324 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.074 2.372 5.343 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.389 0.623 5.440 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.741 1.760 5.232 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.188 4.168 1.310 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.299 2.438 0.911 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.352 3.130 2.168 1.00 0.00 H new ATOM 149 N ASP A 11 1.052 -1.491 1.207 1.00 0.00 N ATOM 150 CA ASP A 11 0.820 -2.141 -0.110 1.00 0.00 C ATOM 151 C ASP A 11 -0.280 -3.230 0.103 1.00 0.00 C ATOM 152 O ASP A 11 0.037 -4.405 0.321 1.00 0.00 O ATOM 153 CB ASP A 11 2.178 -2.733 -0.636 1.00 0.00 C ATOM 154 CG ASP A 11 3.033 -1.911 -1.627 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.598 -2.499 -2.553 1.00 0.00 O ATOM 0 H ASP A 11 1.105 -2.158 1.977 1.00 0.00 H new ATOM 0 HA ASP A 11 0.472 -1.439 -0.868 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.800 -2.946 0.233 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.956 -3.689 -1.111 1.00 0.00 H new ATOM 160 N THR A 12 -1.576 -2.843 0.066 1.00 0.00 N ATOM 161 CA THR A 12 -2.707 -3.803 0.247 1.00 0.00 C ATOM 162 C THR A 12 -3.846 -3.372 -0.727 1.00 0.00 C ATOM 163 O THR A 12 -4.777 -2.658 -0.341 1.00 0.00 O ATOM 164 CB THR A 12 -3.147 -3.913 1.744 1.00 0.00 C ATOM 165 OG1 THR A 12 -2.034 -4.220 2.578 1.00 0.00 O ATOM 166 CG2 THR A 12 -4.200 -5.005 2.004 1.00 0.00 C ATOM 0 H THR A 12 -1.871 -1.879 -0.086 1.00 0.00 H new ATOM 0 HA THR A 12 -2.402 -4.818 -0.006 1.00 0.00 H new ATOM 0 HB THR A 12 -3.578 -2.939 1.975 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.331 -4.283 3.510 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.454 -5.020 3.064 1.00 0.00 H new ATOM 0 HG22 THR A 12 -5.095 -4.794 1.419 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.797 -5.975 1.714 1.00 0.00 H new ATOM 174 N THR A 13 -3.750 -3.814 -1.996 1.00 0.00 N ATOM 175 CA THR A 13 -4.750 -3.501 -3.056 1.00 0.00 C ATOM 176 C THR A 13 -4.826 -4.748 -3.985 1.00 0.00 C ATOM 177 O THR A 13 -4.073 -4.857 -4.959 1.00 0.00 O ATOM 178 CB THR A 13 -4.426 -2.196 -3.855 1.00 0.00 C ATOM 179 OG1 THR A 13 -3.108 -2.241 -4.389 1.00 0.00 O ATOM 180 CG2 THR A 13 -4.571 -0.883 -3.068 1.00 0.00 C ATOM 0 H THR A 13 -2.981 -4.398 -2.323 1.00 0.00 H new ATOM 0 HA THR A 13 -5.716 -3.295 -2.594 1.00 0.00 H new ATOM 0 HB THR A 13 -5.183 -2.181 -4.639 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.947 -3.121 -4.788 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.323 -0.042 -3.715 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.598 -0.781 -2.717 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.895 -0.895 -2.213 1.00 0.00 H new ATOM 188 N ALA A 14 -5.749 -5.686 -3.689 1.00 0.00 N ATOM 189 CA ALA A 14 -5.915 -6.930 -4.484 1.00 0.00 C ATOM 190 C ALA A 14 -6.673 -6.685 -5.810 1.00 0.00 C ATOM 191 O ALA A 14 -7.864 -6.375 -5.873 1.00 0.00 O ATOM 192 CB ALA A 14 -6.625 -7.979 -3.609 1.00 0.00 C ATOM 193 OXT ALA A 14 -5.864 -6.838 -6.907 1.00 0.00 O ATOM 0 H ALA A 14 -6.395 -5.609 -2.903 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.931 -7.299 -4.773 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.755 -8.900 -4.178 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.023 -8.182 -2.723 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.601 -7.599 -3.305 1.00 0.00 H new TER 200 ALA A 14