USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 99 hydrogens (9 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 BCX H2 : A 5 BCX N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 BCX H : A 5 BCX 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+ -171:sc= 0 (180deg=-0.0426) USER MOD Single : A 12 THR OG1 : rot 31:sc= 0.406 USER MOD Single : A 13 THR OG1 : rot 44:sc= 0.0517 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.549 -8.090 -1.876 1.00 0.00 C HETATM 2 O ACE A 1 -1.744 -7.610 -1.072 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.895 -9.575 -1.832 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.964 -9.694 -1.654 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.631 -10.038 -2.783 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.337 -10.055 -1.028 1.00 0.00 H new ATOM 7 N ILE A 2 -3.180 -7.380 -2.819 1.00 0.00 N ATOM 8 CA ILE A 2 -2.972 -5.912 -3.019 1.00 0.00 C ATOM 9 C ILE A 2 -4.042 -5.075 -2.243 1.00 0.00 C ATOM 10 O ILE A 2 -4.911 -4.424 -2.831 1.00 0.00 O ATOM 11 CB ILE A 2 -2.829 -5.554 -4.547 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.812 -6.194 -5.582 1.00 0.00 C ATOM 13 CG2 ILE A 2 -1.386 -5.831 -5.040 1.00 0.00 C ATOM 14 CD1 ILE A 2 -5.308 -5.898 -5.409 1.00 0.00 C ATOM 0 H ILE A 2 -3.849 -7.790 -3.470 1.00 0.00 H new ATOM 0 HA ILE A 2 -2.018 -5.627 -2.576 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.103 -4.499 -4.534 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.516 -5.863 -6.577 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.676 -7.275 -5.552 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.308 -5.578 -6.097 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.684 -5.224 -4.468 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.150 -6.886 -4.902 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.872 -6.403 -6.193 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.640 -6.257 -4.435 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.476 -4.823 -5.476 1.00 0.00 H new ATOM 26 N TRP A 3 -3.947 -5.071 -0.898 1.00 0.00 N ATOM 27 CA TRP A 3 -4.893 -4.355 -0.008 1.00 0.00 C ATOM 28 C TRP A 3 -4.116 -3.788 1.211 1.00 0.00 C ATOM 29 O TRP A 3 -3.499 -4.538 1.976 1.00 0.00 O ATOM 30 CB TRP A 3 -6.064 -5.276 0.449 1.00 0.00 C ATOM 31 CG TRP A 3 -7.044 -5.679 -0.666 1.00 0.00 C ATOM 32 CD1 TRP A 3 -6.966 -6.850 -1.449 1.00 0.00 C ATOM 33 CD2 TRP A 3 -8.089 -4.946 -1.199 1.00 0.00 C ATOM 34 NE1 TRP A 3 -7.951 -6.876 -2.453 1.00 0.00 N ATOM 35 CE2 TRP A 3 -8.630 -5.680 -2.285 1.00 0.00 C ATOM 36 CE3 TRP A 3 -8.597 -3.660 -0.875 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -9.688 -5.135 -3.052 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -9.644 -3.148 -1.643 1.00 0.00 C ATOM 39 CH2 TRP A 3 -10.182 -3.873 -2.714 1.00 0.00 C ATOM 0 H TRP A 3 -3.211 -5.565 -0.394 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.342 -3.532 -0.564 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -5.645 -6.181 0.889 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.621 -4.768 1.236 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.238 -7.633 -1.296 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -8.125 -7.606 -3.144 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -8.183 -3.092 -0.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.105 -5.685 -3.883 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -10.047 -2.174 -1.407 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -10.993 -3.449 -3.288 1.00 0.00 H new ATOM 50 N GLY A 4 -4.166 -2.456 1.383 1.00 0.00 N ATOM 51 CA GLY A 4 -3.479 -1.758 2.493 1.00 0.00 C ATOM 52 C GLY A 4 -2.125 -1.161 2.074 1.00 0.00 C ATOM 53 O GLY A 4 -2.036 0.031 1.769 1.00 0.00 O ATOM 0 H GLY A 4 -4.680 -1.832 0.762 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.122 -0.962 2.868 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.324 -2.457 3.315 1.00 0.00 H new HETATM 57 N BCX A 5 -1.082 -2.006 2.088 1.00 0.00 N HETATM 58 CC BCX A 5 0.938 -2.735 0.907 1.00 0.00 C HETATM 59 CA BCX A 5 0.295 -1.599 1.719 1.00 0.00 C HETATM 60 C BCX A 5 2.280 -2.381 0.226 1.00 0.00 C HETATM 61 O BCX A 5 2.385 -1.399 -0.510 1.00 0.00 O HETATM 62 CB BCX A 5 1.098 -1.223 2.991 1.00 0.00 C HETATM 63 SG BCX A 5 0.204 -0.140 4.118 1.00 0.00 S HETATM 0 HC2 BCX A 5 0.233 -3.055 0.140 1.00 0.00 H new HETATM 0 HC1 BCX A 5 1.098 -3.587 1.568 1.00 0.00 H new HETATM 0 HBA BCX A 5 1.372 -2.136 3.520 1.00 0.00 H new HETATM 0 HB BCX A 5 2.026 -0.736 2.693 1.00 0.00 H new HETATM 0 HA BCX A 5 0.287 -0.707 1.093 1.00 0.00 H new ATOM 70 N SER A 6 3.235 -3.305 0.360 1.00 0.00 N ATOM 71 CA SER A 6 4.294 -3.517 -0.671 1.00 0.00 C ATOM 72 C SER A 6 3.671 -4.351 -1.831 1.00 0.00 C ATOM 73 O SER A 6 3.668 -5.586 -1.826 1.00 0.00 O ATOM 74 CB SER A 6 5.538 -4.166 -0.023 1.00 0.00 C ATOM 75 OG SER A 6 6.593 -4.274 -0.973 1.00 0.00 O ATOM 0 H SER A 6 3.310 -3.925 1.166 1.00 0.00 H new ATOM 0 HA SER A 6 4.646 -2.576 -1.094 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.866 -3.569 0.828 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.283 -5.154 0.360 1.00 0.00 H new ATOM 0 HG SER A 6 7.375 -4.685 -0.548 1.00 0.00 H new ATOM 81 N GLY A 7 3.127 -3.614 -2.808 1.00 0.00 N ATOM 82 CA GLY A 7 2.409 -4.196 -3.965 1.00 0.00 C ATOM 83 C GLY A 7 1.314 -3.218 -4.445 1.00 0.00 C ATOM 84 O GLY A 7 1.266 -2.895 -5.633 1.00 0.00 O ATOM 0 H GLY A 7 3.169 -2.595 -2.825 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.109 -4.399 -4.775 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.961 -5.149 -3.685 1.00 0.00 H new ATOM 88 N LYS A 8 0.420 -2.776 -3.527 1.00 0.00 N ATOM 89 CA LYS A 8 -0.648 -1.796 -3.833 1.00 0.00 C ATOM 90 C LYS A 8 -0.008 -0.372 -3.950 1.00 0.00 C ATOM 91 O LYS A 8 0.063 0.179 -5.052 1.00 0.00 O ATOM 92 CB LYS A 8 -1.768 -1.890 -2.748 1.00 0.00 C ATOM 93 CG LYS A 8 -3.094 -1.228 -3.198 1.00 0.00 C ATOM 94 CD LYS A 8 -4.045 -0.829 -2.054 1.00 0.00 C ATOM 95 CE LYS A 8 -3.619 0.460 -1.323 1.00 0.00 C ATOM 96 NZ LYS A 8 -4.584 0.827 -0.271 1.00 0.00 N ATOM 0 H LYS A 8 0.420 -3.089 -2.556 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.125 -2.013 -4.789 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.952 -2.938 -2.512 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.421 -1.413 -1.832 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.858 -0.338 -3.781 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.618 -1.915 -3.863 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.049 -0.694 -2.457 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.097 -1.646 -1.334 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.633 0.320 -0.881 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.534 1.276 -2.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.354 1.772 0.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.545 0.835 -0.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.535 0.133 0.502 1.00 0.00 H new ATOM 109 N LEU A 9 0.472 0.189 -2.820 1.00 0.00 N ATOM 110 CA LEU A 9 1.107 1.520 -2.737 1.00 0.00 C ATOM 111 C LEU A 9 1.768 1.542 -1.331 1.00 0.00 C ATOM 112 O LEU A 9 1.061 1.453 -0.319 1.00 0.00 O ATOM 113 CB LEU A 9 0.021 2.617 -2.902 1.00 0.00 C ATOM 114 CG LEU A 9 0.461 4.103 -2.792 1.00 0.00 C ATOM 115 CD1 LEU A 9 1.482 4.512 -3.872 1.00 0.00 C ATOM 116 CD2 LEU A 9 -0.769 5.029 -2.856 1.00 0.00 C ATOM 0 H LEU A 9 0.427 -0.284 -1.917 1.00 0.00 H new ATOM 0 HA LEU A 9 1.846 1.709 -3.516 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.447 2.479 -3.877 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.749 2.440 -2.151 1.00 0.00 H new ATOM 0 HG LEU A 9 0.958 4.210 -1.828 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.749 5.561 -3.741 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.376 3.895 -3.780 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.043 4.370 -4.860 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.447 6.067 -2.778 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.288 4.880 -3.803 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.444 4.795 -2.032 1.00 0.00 H new ATOM 128 N ILE A 10 3.111 1.669 -1.258 1.00 0.00 N ATOM 129 CA ILE A 10 3.862 1.694 0.040 1.00 0.00 C ATOM 130 C ILE A 10 3.330 2.776 1.039 1.00 0.00 C ATOM 131 O ILE A 10 3.046 3.914 0.647 1.00 0.00 O ATOM 132 CB ILE A 10 5.424 1.704 -0.154 1.00 0.00 C ATOM 133 CG1 ILE A 10 6.045 2.731 -1.153 1.00 0.00 C ATOM 134 CG2 ILE A 10 5.937 0.290 -0.528 1.00 0.00 C ATOM 135 CD1 ILE A 10 5.878 4.217 -0.806 1.00 0.00 C ATOM 0 H ILE A 10 3.709 1.757 -2.080 1.00 0.00 H new ATOM 0 HA ILE A 10 3.650 0.744 0.530 1.00 0.00 H new ATOM 0 HB ILE A 10 5.765 2.041 0.825 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.111 2.519 -1.240 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.605 2.559 -2.135 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.019 0.318 -0.658 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.685 -0.411 0.268 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.468 -0.033 -1.458 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.352 4.826 -1.576 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.817 4.461 -0.752 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.346 4.421 0.157 1.00 0.00 H new ATOM 147 N CYS A 11 3.144 2.379 2.313 1.00 0.00 N ATOM 148 CA CYS A 11 2.604 3.275 3.363 1.00 0.00 C ATOM 149 C CYS A 11 3.694 3.603 4.414 1.00 0.00 C ATOM 150 O CYS A 11 3.961 2.814 5.326 1.00 0.00 O ATOM 151 CB CYS A 11 1.290 2.728 3.955 1.00 0.00 C ATOM 152 SG CYS A 11 1.485 1.191 4.871 1.00 0.00 S ATOM 0 H CYS A 11 3.360 1.439 2.644 1.00 0.00 H new ATOM 0 HA CYS A 11 2.329 4.228 2.912 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.860 3.481 4.616 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.577 2.569 3.146 1.00 0.00 H new ATOM 157 N THR A 12 4.317 4.789 4.273 1.00 0.00 N ATOM 158 CA THR A 12 5.392 5.264 5.184 1.00 0.00 C ATOM 159 C THR A 12 4.782 5.786 6.520 1.00 0.00 C ATOM 160 O THR A 12 4.234 6.892 6.579 1.00 0.00 O ATOM 161 CB THR A 12 6.296 6.340 4.508 1.00 0.00 C ATOM 162 OG1 THR A 12 5.524 7.471 4.114 1.00 0.00 O ATOM 163 CG2 THR A 12 7.101 5.848 3.292 1.00 0.00 C ATOM 0 H THR A 12 4.094 5.448 3.527 1.00 0.00 H new ATOM 0 HA THR A 12 6.036 4.414 5.412 1.00 0.00 H new ATOM 0 HB THR A 12 7.023 6.602 5.277 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.774 7.587 4.734 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.697 6.669 2.894 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.761 5.036 3.597 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.416 5.490 2.523 1.00 0.00 H new ATOM 171 N THR A 13 4.879 4.965 7.579 1.00 0.00 N ATOM 172 CA THR A 13 4.337 5.288 8.922 1.00 0.00 C ATOM 173 C THR A 13 5.367 4.773 9.968 1.00 0.00 C ATOM 174 O THR A 13 5.444 3.573 10.256 1.00 0.00 O ATOM 175 CB THR A 13 2.918 4.680 9.141 1.00 0.00 C ATOM 176 OG1 THR A 13 2.860 3.315 8.730 1.00 0.00 O ATOM 177 CG2 THR A 13 1.782 5.434 8.431 1.00 0.00 C ATOM 0 H THR A 13 5.336 4.054 7.534 1.00 0.00 H new ATOM 0 HA THR A 13 4.202 6.364 9.028 1.00 0.00 H new ATOM 0 HB THR A 13 2.761 4.772 10.216 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.659 2.844 9.047 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.832 4.941 8.639 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.745 6.461 8.794 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.962 5.435 7.356 1.00 0.00 H new ATOM 185 N ALA A 14 6.158 5.705 10.526 1.00 0.00 N ATOM 186 CA ALA A 14 7.197 5.392 11.540 1.00 0.00 C ATOM 187 C ALA A 14 6.632 5.446 12.979 1.00 0.00 C ATOM 188 O ALA A 14 6.606 4.468 13.726 1.00 0.00 O ATOM 189 CB ALA A 14 8.391 6.343 11.343 1.00 0.00 C ATOM 190 OXT ALA A 14 6.169 6.689 13.334 1.00 0.00 O ATOM 0 H ALA A 14 6.101 6.696 10.292 1.00 0.00 H new ATOM 0 HA ALA A 14 7.540 4.367 11.398 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.159 6.121 12.083 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.802 6.209 10.342 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.059 7.374 11.464 1.00 0.00 H new TER 197 ALA A 14