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 -153:sc= 0.36 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 57:sc= 1.04 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.450 -7.362 -2.333 1.00 0.00 C HETATM 2 O ACE A 1 2.173 -6.441 -1.562 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.315 -8.812 -1.881 1.00 0.00 C HETATM 0 H1 ACE A 1 1.602 -9.328 -2.523 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.285 -9.305 -1.946 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.962 -8.840 -0.850 1.00 0.00 H new ATOM 7 N ILE A 2 2.881 -7.189 -3.591 1.00 0.00 N ATOM 8 CA ILE A 2 3.067 -5.839 -4.211 1.00 0.00 C ATOM 9 C ILE A 2 1.825 -5.640 -5.132 1.00 0.00 C ATOM 10 O ILE A 2 1.770 -6.150 -6.257 1.00 0.00 O ATOM 11 CB ILE A 2 4.477 -5.657 -4.902 1.00 0.00 C ATOM 12 CG1 ILE A 2 5.673 -5.481 -3.913 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.542 -4.435 -5.860 1.00 0.00 C ATOM 14 CD1 ILE A 2 5.943 -6.617 -2.918 1.00 0.00 C ATOM 0 H ILE A 2 3.112 -7.963 -4.214 1.00 0.00 H new ATOM 0 HA ILE A 2 3.102 -5.042 -3.468 1.00 0.00 H new ATOM 0 HB ILE A 2 4.578 -6.596 -5.446 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.577 -5.328 -4.502 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.506 -4.567 -3.343 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.537 -4.370 -6.299 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.803 -4.554 -6.652 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.332 -3.523 -5.301 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.800 -6.360 -2.296 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.067 -6.763 -2.286 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.154 -7.536 -3.464 1.00 0.00 H new ATOM 26 N TRP A 3 0.833 -4.894 -4.617 1.00 0.00 N ATOM 27 CA TRP A 3 -0.431 -4.594 -5.346 1.00 0.00 C ATOM 28 C TRP A 3 -1.027 -3.287 -4.752 1.00 0.00 C ATOM 29 O TRP A 3 -1.553 -3.288 -3.636 1.00 0.00 O ATOM 30 CB TRP A 3 -1.429 -5.794 -5.381 1.00 0.00 C ATOM 31 CG TRP A 3 -1.967 -6.343 -4.046 1.00 0.00 C ATOM 32 CD1 TRP A 3 -1.274 -7.193 -3.160 1.00 0.00 C ATOM 33 CD2 TRP A 3 -3.213 -6.153 -3.475 1.00 0.00 C ATOM 34 NE1 TRP A 3 -2.051 -7.531 -2.038 1.00 0.00 N ATOM 35 CE2 TRP A 3 -3.254 -6.881 -2.259 1.00 0.00 C ATOM 36 CE3 TRP A 3 -4.342 -5.408 -3.903 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -4.428 -6.878 -1.469 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -5.487 -5.416 -3.104 1.00 0.00 C ATOM 39 CH2 TRP A 3 -5.528 -6.139 -1.906 1.00 0.00 C ATOM 0 H TRP A 3 0.875 -4.479 -3.686 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.214 -4.433 -6.402 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.285 -5.495 -5.985 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.941 -6.616 -5.904 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.266 -7.543 -3.324 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.790 -8.118 -1.246 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.316 -4.847 -4.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.472 -7.437 -0.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.356 -4.855 -3.415 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -6.428 -6.125 -1.309 1.00 0.00 H new ATOM 50 N GLY A 4 -0.928 -2.167 -5.493 1.00 0.00 N ATOM 51 CA GLY A 4 -1.437 -0.850 -5.027 1.00 0.00 C ATOM 52 C GLY A 4 -0.529 -0.208 -3.958 1.00 0.00 C ATOM 53 O GLY A 4 -0.891 -0.196 -2.778 1.00 0.00 O ATOM 0 H GLY A 4 -0.501 -2.142 -6.419 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.522 -0.175 -5.879 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.440 -0.976 -4.619 1.00 0.00 H new HETATM 57 N DAB A 5 0.629 0.330 -4.388 1.00 0.00 N HETATM 58 CA DAB A 5 1.623 0.948 -3.467 1.00 0.00 C HETATM 59 C DAB A 5 1.545 2.498 -3.469 1.00 0.00 C HETATM 60 O DAB A 5 1.623 3.134 -4.525 1.00 0.00 O HETATM 61 CB DAB A 5 3.063 0.439 -3.805 1.00 0.00 C HETATM 62 CG DAB A 5 4.028 0.267 -2.597 1.00 0.00 C HETATM 63 ND DAB A 5 3.578 -0.727 -1.590 1.00 0.00 N HETATM 0 HG3 DAB A 5 5.008 -0.030 -2.970 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.152 1.232 -2.106 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.977 -0.520 -4.315 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.517 1.135 -4.510 1.00 0.00 H new HETATM 0 HA DAB A 5 1.377 0.634 -2.453 1.00 0.00 H new ATOM 71 N SER A 6 1.400 3.084 -2.269 1.00 0.00 N ATOM 72 CA SER A 6 1.338 4.560 -2.081 1.00 0.00 C ATOM 73 C SER A 6 2.365 4.959 -0.979 1.00 0.00 C ATOM 74 O SER A 6 2.001 5.198 0.178 1.00 0.00 O ATOM 75 CB SER A 6 -0.114 5.031 -1.818 1.00 0.00 C ATOM 76 OG SER A 6 -0.690 4.435 -0.657 1.00 0.00 O ATOM 0 H SER A 6 1.322 2.558 -1.399 1.00 0.00 H new ATOM 0 HA SER A 6 1.626 5.083 -2.993 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.124 6.115 -1.706 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.730 4.794 -2.685 1.00 0.00 H new ATOM 0 HG SER A 6 -1.665 4.407 -0.753 1.00 0.00 H new ATOM 82 N GLY A 7 3.658 5.026 -1.354 1.00 0.00 N ATOM 83 CA GLY A 7 4.755 5.378 -0.424 1.00 0.00 C ATOM 84 C GLY A 7 5.835 4.284 -0.413 1.00 0.00 C ATOM 85 O GLY A 7 6.752 4.319 -1.239 1.00 0.00 O ATOM 0 H GLY A 7 3.973 4.839 -2.306 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.198 6.329 -0.720 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.356 5.512 0.582 1.00 0.00 H new ATOM 89 N LYS A 8 5.728 3.333 0.533 1.00 0.00 N ATOM 90 CA LYS A 8 6.704 2.212 0.668 1.00 0.00 C ATOM 91 C LYS A 8 6.054 0.975 1.362 1.00 0.00 C ATOM 92 O LYS A 8 5.842 -0.042 0.695 1.00 0.00 O ATOM 93 CB LYS A 8 8.037 2.692 1.325 1.00 0.00 C ATOM 94 CG LYS A 8 9.194 1.664 1.275 1.00 0.00 C ATOM 95 CD LYS A 8 10.512 2.136 1.924 1.00 0.00 C ATOM 96 CE LYS A 8 11.266 3.220 1.124 1.00 0.00 C ATOM 97 NZ LYS A 8 12.543 3.570 1.779 1.00 0.00 N ATOM 0 H LYS A 8 4.976 3.310 1.222 1.00 0.00 H new ATOM 0 HA LYS A 8 6.983 1.870 -0.329 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.361 3.607 0.829 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.841 2.947 2.367 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.869 0.749 1.771 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.390 1.410 0.233 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.294 2.522 2.920 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.168 1.275 2.053 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.458 2.863 0.112 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.643 4.110 1.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.030 4.300 1.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.355 3.932 2.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.144 2.724 1.842 1.00 0.00 H new ATOM 111 N LEU A 9 5.748 1.042 2.678 1.00 0.00 N ATOM 112 CA LEU A 9 5.144 -0.090 3.440 1.00 0.00 C ATOM 113 C LEU A 9 3.655 -0.430 3.095 1.00 0.00 C ATOM 114 O LEU A 9 3.316 -1.616 3.122 1.00 0.00 O ATOM 115 CB LEU A 9 5.442 0.161 4.957 1.00 0.00 C ATOM 116 CG LEU A 9 5.109 -0.917 6.031 1.00 0.00 C ATOM 117 CD1 LEU A 9 3.622 -0.965 6.440 1.00 0.00 C ATOM 118 CD2 LEU A 9 5.644 -2.322 5.695 1.00 0.00 C ATOM 0 H LEU A 9 5.909 1.875 3.245 1.00 0.00 H new ATOM 0 HA LEU A 9 5.616 -1.021 3.125 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.507 0.377 5.041 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.910 1.069 5.241 1.00 0.00 H new ATOM 0 HG LEU A 9 5.658 -0.574 6.908 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.476 -1.742 7.191 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.327 -0.001 6.854 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.011 -1.187 5.565 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.371 -3.015 6.491 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.211 -2.661 4.754 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.729 -2.285 5.602 1.00 0.00 H new ATOM 130 N ILE A 10 2.780 0.547 2.762 1.00 0.00 N ATOM 131 CA ILE A 10 1.347 0.280 2.430 1.00 0.00 C ATOM 132 C ILE A 10 1.199 -0.231 0.956 1.00 0.00 C ATOM 133 O ILE A 10 1.057 0.559 0.020 1.00 0.00 O ATOM 134 CB ILE A 10 0.446 1.507 2.834 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.085 1.235 2.735 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.771 2.836 2.101 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.638 0.226 3.755 1.00 0.00 C ATOM 0 H ILE A 10 3.036 1.533 2.714 1.00 0.00 H new ATOM 0 HA ILE A 10 0.966 -0.544 3.033 1.00 0.00 H new ATOM 0 HB ILE A 10 0.712 1.636 3.883 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.614 2.180 2.859 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.309 0.873 1.732 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.096 3.618 2.449 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.801 3.125 2.311 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.645 2.699 1.027 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.711 0.106 3.603 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.143 -0.736 3.620 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.453 0.591 4.765 1.00 0.00 H new ATOM 149 N ASP A 11 1.253 -1.565 0.776 1.00 0.00 N ATOM 150 CA ASP A 11 1.129 -2.228 -0.555 1.00 0.00 C ATOM 151 C ASP A 11 -0.105 -3.187 -0.559 1.00 0.00 C ATOM 152 O ASP A 11 0.016 -4.415 -0.586 1.00 0.00 O ATOM 153 CB ASP A 11 2.508 -2.867 -0.934 1.00 0.00 C ATOM 154 CG ASP A 11 3.406 -2.030 -1.877 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.880 -2.556 -2.886 1.00 0.00 O ATOM 0 H ASP A 11 1.384 -2.222 1.545 1.00 0.00 H new ATOM 0 HA ASP A 11 0.915 -1.517 -1.353 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.061 -3.061 -0.015 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.322 -3.833 -1.404 1.00 0.00 H new ATOM 160 N THR A 12 -1.308 -2.578 -0.534 1.00 0.00 N ATOM 161 CA THR A 12 -2.620 -3.281 -0.539 1.00 0.00 C ATOM 162 C THR A 12 -3.658 -2.290 -1.157 1.00 0.00 C ATOM 163 O THR A 12 -4.173 -2.549 -2.247 1.00 0.00 O ATOM 164 CB THR A 12 -2.995 -3.945 0.827 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.286 -4.535 0.736 1.00 0.00 O ATOM 166 CG2 THR A 12 -2.978 -3.062 2.090 1.00 0.00 C ATOM 0 H THR A 12 -1.403 -1.563 -0.509 1.00 0.00 H new ATOM 0 HA THR A 12 -2.591 -4.171 -1.167 1.00 0.00 H new ATOM 0 HB THR A 12 -2.187 -4.662 0.972 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.299 -5.182 -0.000 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.259 -3.661 2.956 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.977 -2.658 2.238 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.686 -2.242 1.970 1.00 0.00 H new ATOM 174 N THR A 13 -3.949 -1.164 -0.474 1.00 0.00 N ATOM 175 CA THR A 13 -4.887 -0.115 -0.953 1.00 0.00 C ATOM 176 C THR A 13 -4.016 1.157 -1.185 1.00 0.00 C ATOM 177 O THR A 13 -3.388 1.672 -0.251 1.00 0.00 O ATOM 178 CB THR A 13 -6.034 0.090 0.081 1.00 0.00 C ATOM 179 OG1 THR A 13 -6.739 -1.134 0.270 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.078 1.142 -0.332 1.00 0.00 C ATOM 0 H THR A 13 -3.538 -0.951 0.435 1.00 0.00 H new ATOM 0 HA THR A 13 -5.390 -0.383 -1.882 1.00 0.00 H new ATOM 0 HB THR A 13 -5.539 0.438 0.987 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.458 -1.000 0.922 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.840 1.222 0.443 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.590 2.108 -0.462 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.545 0.843 -1.270 1.00 0.00 H new ATOM 188 N ALA A 14 -4.000 1.671 -2.431 1.00 0.00 N ATOM 189 CA ALA A 14 -3.207 2.872 -2.795 1.00 0.00 C ATOM 190 C ALA A 14 -3.894 4.187 -2.345 1.00 0.00 C ATOM 191 O ALA A 14 -4.520 4.940 -3.094 1.00 0.00 O ATOM 192 CB ALA A 14 -2.928 2.835 -4.310 1.00 0.00 C ATOM 193 OXT ALA A 14 -3.721 4.421 -1.004 1.00 0.00 O ATOM 0 H ALA A 14 -4.528 1.274 -3.208 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.257 2.854 -2.261 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.346 3.711 -4.594 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.368 1.932 -4.555 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.873 2.835 -4.854 1.00 0.00 H new TER 200 ALA A 14