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 39:sc= 0.146 USER MOD Single : A 13 THR OG1 : rot -61:sc= 0.00459 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.114 -8.089 -2.539 1.00 0.00 C HETATM 2 O ACE A 1 -2.571 -7.169 -1.860 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.777 -9.462 -2.524 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.103 -9.720 -3.532 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.063 -10.207 -2.172 1.00 0.00 H new HETATM 0 H3 ACE A 1 -3.639 -9.442 -1.858 1.00 0.00 H new ATOM 7 N ILE A 2 -1.043 -7.975 -3.338 1.00 0.00 N ATOM 8 CA ILE A 2 -0.265 -6.708 -3.481 1.00 0.00 C ATOM 9 C ILE A 2 -0.829 -5.967 -4.735 1.00 0.00 C ATOM 10 O ILE A 2 -0.540 -6.348 -5.875 1.00 0.00 O ATOM 11 CB ILE A 2 1.290 -6.951 -3.552 1.00 0.00 C ATOM 12 CG1 ILE A 2 1.890 -7.885 -2.456 1.00 0.00 C ATOM 13 CG2 ILE A 2 2.090 -5.622 -3.604 1.00 0.00 C ATOM 14 CD1 ILE A 2 1.724 -7.450 -0.990 1.00 0.00 C ATOM 0 H ILE A 2 -0.684 -8.744 -3.904 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.389 -6.086 -2.595 1.00 0.00 H new ATOM 0 HB ILE A 2 1.404 -7.492 -4.491 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.438 -8.871 -2.569 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.956 -7.998 -2.656 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.157 -5.841 -3.652 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.796 -5.055 -4.487 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.880 -5.036 -2.709 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.187 -8.189 -0.336 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.204 -6.483 -0.841 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.663 -7.369 -0.752 1.00 0.00 H new ATOM 26 N TRP A 3 -1.633 -4.913 -4.508 1.00 0.00 N ATOM 27 CA TRP A 3 -2.252 -4.111 -5.599 1.00 0.00 C ATOM 28 C TRP A 3 -2.430 -2.652 -5.096 1.00 0.00 C ATOM 29 O TRP A 3 -3.234 -2.388 -4.199 1.00 0.00 O ATOM 30 CB TRP A 3 -3.557 -4.749 -6.169 1.00 0.00 C ATOM 31 CG TRP A 3 -4.695 -5.099 -5.193 1.00 0.00 C ATOM 32 CD1 TRP A 3 -4.822 -6.314 -4.487 1.00 0.00 C ATOM 33 CD2 TRP A 3 -5.798 -4.344 -4.830 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.974 -6.335 -3.679 1.00 0.00 N ATOM 35 CE2 TRP A 3 -6.564 -5.103 -3.908 1.00 0.00 C ATOM 36 CE3 TRP A 3 -6.218 -3.044 -5.211 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -7.755 -4.568 -3.364 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -7.397 -2.537 -4.662 1.00 0.00 C ATOM 39 CH2 TRP A 3 -8.156 -3.290 -3.757 1.00 0.00 C ATOM 0 H TRP A 3 -1.876 -4.588 -3.572 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.585 -4.101 -6.461 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -3.960 -4.065 -6.916 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.277 -5.663 -6.692 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.119 -7.131 -4.558 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.299 -7.084 -3.067 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.639 -2.459 -5.910 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -8.342 -5.137 -2.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -7.730 -1.548 -4.940 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -9.068 -2.874 -3.356 1.00 0.00 H new ATOM 50 N GLY A 4 -1.669 -1.706 -5.676 1.00 0.00 N ATOM 51 CA GLY A 4 -1.732 -0.280 -5.276 1.00 0.00 C ATOM 52 C GLY A 4 -0.703 0.033 -4.172 1.00 0.00 C ATOM 53 O GLY A 4 -0.915 -0.359 -3.020 1.00 0.00 O ATOM 0 H GLY A 4 -1.002 -1.899 -6.423 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.543 0.353 -6.143 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.735 -0.043 -4.921 1.00 0.00 H new HETATM 57 N DAB A 5 0.392 0.732 -4.529 1.00 0.00 N HETATM 58 CA DAB A 5 1.464 1.100 -3.566 1.00 0.00 C HETATM 59 C DAB A 5 1.565 2.645 -3.451 1.00 0.00 C HETATM 60 O DAB A 5 1.752 3.343 -4.454 1.00 0.00 O HETATM 61 CB DAB A 5 2.817 0.467 -4.009 1.00 0.00 C HETATM 62 CG DAB A 5 3.918 0.397 -2.916 1.00 0.00 C HETATM 63 ND DAB A 5 3.582 -0.480 -1.769 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.843 0.043 -3.371 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.110 1.404 -2.545 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.624 -0.544 -4.369 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.205 1.037 -4.853 1.00 0.00 H new HETATM 0 HA DAB A 5 1.219 0.707 -2.579 1.00 0.00 H new ATOM 71 N SER A 6 1.457 3.158 -2.213 1.00 0.00 N ATOM 72 CA SER A 6 1.550 4.614 -1.926 1.00 0.00 C ATOM 73 C SER A 6 2.754 4.835 -0.965 1.00 0.00 C ATOM 74 O SER A 6 2.594 4.849 0.261 1.00 0.00 O ATOM 75 CB SER A 6 0.192 5.120 -1.384 1.00 0.00 C ATOM 76 OG SER A 6 0.227 6.528 -1.180 1.00 0.00 O ATOM 0 H SER A 6 1.304 2.585 -1.383 1.00 0.00 H new ATOM 0 HA SER A 6 1.743 5.204 -2.822 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.602 4.869 -2.087 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.041 4.617 -0.446 1.00 0.00 H new ATOM 0 HG SER A 6 -0.640 6.831 -0.839 1.00 0.00 H new ATOM 82 N GLY A 7 3.965 4.988 -1.535 1.00 0.00 N ATOM 83 CA GLY A 7 5.201 5.201 -0.749 1.00 0.00 C ATOM 84 C GLY A 7 6.061 3.929 -0.657 1.00 0.00 C ATOM 85 O GLY A 7 6.938 3.715 -1.498 1.00 0.00 O ATOM 0 H GLY A 7 4.116 4.968 -2.544 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.786 6.000 -1.205 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.938 5.532 0.255 1.00 0.00 H new ATOM 89 N LYS A 8 5.813 3.112 0.383 1.00 0.00 N ATOM 90 CA LYS A 8 6.572 1.846 0.617 1.00 0.00 C ATOM 91 C LYS A 8 5.796 0.849 1.535 1.00 0.00 C ATOM 92 O LYS A 8 5.440 -0.235 1.066 1.00 0.00 O ATOM 93 CB LYS A 8 8.028 2.125 1.110 1.00 0.00 C ATOM 94 CG LYS A 8 8.968 0.894 1.093 1.00 0.00 C ATOM 95 CD LYS A 8 10.416 1.174 1.562 1.00 0.00 C ATOM 96 CE LYS A 8 11.287 2.072 0.657 1.00 0.00 C ATOM 97 NZ LYS A 8 11.596 1.449 -0.649 1.00 0.00 N ATOM 0 H LYS A 8 5.094 3.297 1.082 1.00 0.00 H new ATOM 0 HA LYS A 8 6.666 1.346 -0.347 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.464 2.906 0.487 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.983 2.516 2.126 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.539 0.119 1.728 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.001 0.494 0.080 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.369 1.633 2.549 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.925 0.217 1.679 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.772 3.018 0.489 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.219 2.303 1.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.182 2.097 -1.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.112 0.559 -0.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.711 1.252 -1.158 1.00 0.00 H new ATOM 111 N LEU A 9 5.548 1.187 2.823 1.00 0.00 N ATOM 112 CA LEU A 9 4.835 0.302 3.791 1.00 0.00 C ATOM 113 C LEU A 9 3.386 -0.140 3.423 1.00 0.00 C ATOM 114 O LEU A 9 3.043 -1.307 3.637 1.00 0.00 O ATOM 115 CB LEU A 9 4.963 0.862 5.241 1.00 0.00 C ATOM 116 CG LEU A 9 4.094 2.075 5.699 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.247 2.295 7.217 1.00 0.00 C ATOM 118 CD2 LEU A 9 4.404 3.394 4.959 1.00 0.00 C ATOM 0 H LEU A 9 5.834 2.079 3.226 1.00 0.00 H new ATOM 0 HA LEU A 9 5.362 -0.650 3.727 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.753 0.039 5.924 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.007 1.140 5.388 1.00 0.00 H new ATOM 0 HG LEU A 9 3.067 1.811 5.445 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.636 3.144 7.525 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.921 1.401 7.749 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.292 2.496 7.452 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.756 4.185 5.338 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.446 3.668 5.125 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.229 3.262 3.891 1.00 0.00 H new ATOM 130 N ILE A 10 2.554 0.773 2.881 1.00 0.00 N ATOM 131 CA ILE A 10 1.156 0.458 2.469 1.00 0.00 C ATOM 132 C ILE A 10 1.185 -0.089 1.003 1.00 0.00 C ATOM 133 O ILE A 10 1.184 0.673 0.032 1.00 0.00 O ATOM 134 CB ILE A 10 0.176 1.653 2.763 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.324 1.321 2.512 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.528 2.981 2.049 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.934 0.259 3.442 1.00 0.00 C ATOM 0 H ILE A 10 2.822 1.743 2.715 1.00 0.00 H new ATOM 0 HA ILE A 10 0.728 -0.339 3.077 1.00 0.00 H new ATOM 0 HB ILE A 10 0.326 1.805 3.832 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.902 2.240 2.610 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.435 0.983 1.482 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.205 3.742 2.315 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.520 3.309 2.359 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.517 2.828 0.970 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.981 0.105 3.181 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.390 -0.679 3.330 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.864 0.597 4.476 1.00 0.00 H new ATOM 149 N ASP A 11 1.245 -1.427 0.879 1.00 0.00 N ATOM 150 CA ASP A 11 1.296 -2.135 -0.431 1.00 0.00 C ATOM 151 C ASP A 11 0.262 -3.303 -0.399 1.00 0.00 C ATOM 152 O ASP A 11 0.622 -4.474 -0.251 1.00 0.00 O ATOM 153 CB ASP A 11 2.782 -2.554 -0.719 1.00 0.00 C ATOM 154 CG ASP A 11 3.454 -1.812 -1.890 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.804 -2.440 -2.893 1.00 0.00 O ATOM 0 H ASP A 11 1.260 -2.057 1.681 1.00 0.00 H new ATOM 0 HA ASP A 11 1.004 -1.503 -1.270 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.372 -2.388 0.183 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.808 -3.624 -0.924 1.00 0.00 H new ATOM 160 N THR A 12 -1.040 -2.972 -0.524 1.00 0.00 N ATOM 161 CA THR A 12 -2.161 -3.961 -0.507 1.00 0.00 C ATOM 162 C THR A 12 -3.447 -3.398 -1.194 1.00 0.00 C ATOM 163 O THR A 12 -4.075 -4.123 -1.967 1.00 0.00 O ATOM 164 CB THR A 12 -2.423 -4.588 0.902 1.00 0.00 C ATOM 165 OG1 THR A 12 -3.376 -5.640 0.788 1.00 0.00 O ATOM 166 CG2 THR A 12 -2.899 -3.634 2.014 1.00 0.00 C ATOM 0 H THR A 12 -1.355 -2.009 -0.641 1.00 0.00 H new ATOM 0 HA THR A 12 -1.835 -4.803 -1.117 1.00 0.00 H new ATOM 0 HB THR A 12 -1.437 -4.930 1.217 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.210 -6.144 -0.036 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.043 -4.195 2.938 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.150 -2.858 2.173 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.842 -3.173 1.719 1.00 0.00 H new ATOM 174 N THR A 13 -3.851 -2.147 -0.886 1.00 0.00 N ATOM 175 CA THR A 13 -5.050 -1.482 -1.470 1.00 0.00 C ATOM 176 C THR A 13 -4.643 -0.050 -1.944 1.00 0.00 C ATOM 177 O THR A 13 -4.695 0.219 -3.148 1.00 0.00 O ATOM 178 CB THR A 13 -6.250 -1.553 -0.472 1.00 0.00 C ATOM 179 OG1 THR A 13 -6.617 -2.914 -0.263 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.521 -0.812 -0.921 1.00 0.00 C ATOM 0 H THR A 13 -3.353 -1.559 -0.218 1.00 0.00 H new ATOM 0 HA THR A 13 -5.412 -2.001 -2.358 1.00 0.00 H new ATOM 0 HB THR A 13 -5.887 -1.061 0.430 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.897 -3.312 -1.114 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.294 -0.922 -0.160 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.296 0.245 -1.060 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.875 -1.234 -1.862 1.00 0.00 H new ATOM 188 N ALA A 14 -4.252 0.860 -1.022 1.00 0.00 N ATOM 189 CA ALA A 14 -3.847 2.245 -1.367 1.00 0.00 C ATOM 190 C ALA A 14 -2.352 2.319 -1.755 1.00 0.00 C ATOM 191 O ALA A 14 -1.426 2.045 -0.990 1.00 0.00 O ATOM 192 CB ALA A 14 -4.156 3.158 -0.168 1.00 0.00 C ATOM 193 OXT ALA A 14 -2.174 2.728 -3.052 1.00 0.00 O ATOM 0 H ALA A 14 -4.208 0.658 -0.023 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.411 2.579 -2.238 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.864 4.181 -0.405 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.224 3.126 0.048 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.599 2.815 0.704 1.00 0.00 H new TER 200 ALA A 14