USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 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 11 DAB HD2 : A 11 DAB ND : A 5 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 DAB H : A 11 DAB N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 7:sc= 0.733 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 4:sc= 0.523 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.812 11.249 -2.553 1.00 0.00 C HETATM 2 O ACE A 1 2.537 10.188 -3.117 1.00 0.00 O HETATM 3 CH3 ACE A 1 4.049 12.032 -2.988 1.00 0.00 C HETATM 0 H1 ACE A 1 3.750 13.021 -3.335 1.00 0.00 H new HETATM 0 H2 ACE A 1 4.731 12.134 -2.144 1.00 0.00 H new HETATM 0 H3 ACE A 1 4.550 11.500 -3.797 1.00 0.00 H new ATOM 7 N ILE A 2 2.076 11.791 -1.568 1.00 0.00 N ATOM 8 CA ILE A 2 0.836 11.131 -1.028 1.00 0.00 C ATOM 9 C ILE A 2 -0.489 11.633 -1.698 1.00 0.00 C ATOM 10 O ILE A 2 -1.257 12.400 -1.111 1.00 0.00 O ATOM 11 CB ILE A 2 0.815 10.992 0.548 1.00 0.00 C ATOM 12 CG1 ILE A 2 -0.168 9.895 1.072 1.00 0.00 C ATOM 13 CG2 ILE A 2 0.533 12.282 1.371 1.00 0.00 C ATOM 14 CD1 ILE A 2 0.174 8.440 0.716 1.00 0.00 C ATOM 0 H ILE A 2 2.302 12.679 -1.120 1.00 0.00 H new ATOM 0 HA ILE A 2 0.890 10.092 -1.353 1.00 0.00 H new ATOM 0 HB ILE A 2 1.854 10.711 0.720 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.223 9.977 2.158 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.163 10.116 0.685 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.547 12.045 2.435 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.299 13.026 1.155 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.445 12.679 1.101 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.581 7.776 1.136 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.196 8.326 -0.368 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.151 8.185 1.127 1.00 0.00 H new ATOM 26 N TRP A 3 -0.740 11.190 -2.945 1.00 0.00 N ATOM 27 CA TRP A 3 -1.991 11.514 -3.700 1.00 0.00 C ATOM 28 C TRP A 3 -2.329 10.226 -4.498 1.00 0.00 C ATOM 29 O TRP A 3 -1.877 10.034 -5.631 1.00 0.00 O ATOM 30 CB TRP A 3 -2.009 12.822 -4.533 1.00 0.00 C ATOM 31 CG TRP A 3 -0.864 13.085 -5.515 1.00 0.00 C ATOM 32 CD1 TRP A 3 -0.873 12.888 -6.909 1.00 0.00 C ATOM 33 CD2 TRP A 3 0.333 13.699 -5.232 1.00 0.00 C ATOM 34 NE1 TRP A 3 0.311 13.366 -7.508 1.00 0.00 N ATOM 35 CE2 TRP A 3 1.041 13.877 -6.443 1.00 0.00 C ATOM 36 CE3 TRP A 3 0.863 14.162 -4.008 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.295 14.536 -6.438 1.00 0.00 C ATOM 38 CZ3 TRP A 3 2.099 14.810 -4.022 1.00 0.00 C ATOM 39 CH2 TRP A 3 2.807 14.994 -5.220 1.00 0.00 C ATOM 0 H TRP A 3 -0.092 10.599 -3.466 1.00 0.00 H new ATOM 0 HA TRP A 3 -2.777 11.777 -2.992 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.940 12.840 -5.099 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.044 13.658 -3.835 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.685 12.428 -7.452 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.571 13.342 -8.494 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.325 14.018 -3.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.844 14.682 -7.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.518 15.176 -3.096 1.00 0.00 H new ATOM 0 HH2 TRP A 3 3.762 15.497 -5.201 1.00 0.00 H new ATOM 50 N GLY A 4 -3.128 9.353 -3.864 1.00 0.00 N ATOM 51 CA GLY A 4 -3.520 8.041 -4.431 1.00 0.00 C ATOM 52 C GLY A 4 -2.913 6.942 -3.537 1.00 0.00 C ATOM 53 O GLY A 4 -1.716 6.656 -3.643 1.00 0.00 O ATOM 0 H GLY A 4 -3.524 9.532 -2.941 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.606 7.949 -4.466 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.159 7.944 -5.455 1.00 0.00 H new ATOM 57 N GLU A 5 -3.734 6.349 -2.652 1.00 0.00 N ATOM 58 CA GLU A 5 -3.270 5.279 -1.717 1.00 0.00 C ATOM 59 C GLU A 5 -3.763 3.903 -2.252 1.00 0.00 C ATOM 60 O GLU A 5 -4.897 3.493 -1.980 1.00 0.00 O ATOM 61 CB GLU A 5 -3.720 5.583 -0.249 1.00 0.00 C ATOM 62 CG GLU A 5 -2.799 5.068 0.885 1.00 0.00 C ATOM 63 CD GLU A 5 -2.529 3.550 0.916 1.00 0.00 C ATOM 64 OE1 GLU A 5 -3.418 2.774 1.273 1.00 0.00 O ATOM 0 H GLU A 5 -4.722 6.584 -2.556 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.181 5.248 -1.680 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.820 6.663 -0.141 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.712 5.155 -0.102 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.842 5.583 0.808 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.240 5.356 1.840 1.00 0.00 H new ATOM 71 N SER A 6 -2.918 3.214 -3.044 1.00 0.00 N ATOM 72 CA SER A 6 -3.247 1.875 -3.631 1.00 0.00 C ATOM 73 C SER A 6 -1.934 1.106 -4.015 1.00 0.00 C ATOM 74 O SER A 6 -0.880 1.725 -4.205 1.00 0.00 O ATOM 75 CB SER A 6 -4.187 1.975 -4.870 1.00 0.00 C ATOM 76 OG SER A 6 -5.471 2.472 -4.514 1.00 0.00 O ATOM 0 H SER A 6 -1.992 3.556 -3.301 1.00 0.00 H new ATOM 0 HA SER A 6 -3.785 1.320 -2.862 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.737 2.629 -5.617 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.291 0.992 -5.329 1.00 0.00 H new ATOM 0 HG SER A 6 -5.463 2.756 -3.576 1.00 0.00 H new ATOM 82 N GLY A 7 -1.985 -0.243 -4.157 1.00 0.00 N ATOM 83 CA GLY A 7 -0.793 -1.053 -4.514 1.00 0.00 C ATOM 84 C GLY A 7 -0.299 -1.908 -3.330 1.00 0.00 C ATOM 85 O GLY A 7 0.161 -1.352 -2.330 1.00 0.00 O ATOM 0 H GLY A 7 -2.836 -0.791 -4.030 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.035 -1.703 -5.354 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.009 -0.392 -4.843 1.00 0.00 H new ATOM 89 N LYS A 8 -0.367 -3.252 -3.446 1.00 0.00 N ATOM 90 CA LYS A 8 0.102 -4.183 -2.370 1.00 0.00 C ATOM 91 C LYS A 8 1.626 -4.095 -2.022 1.00 0.00 C ATOM 92 O LYS A 8 1.973 -4.068 -0.839 1.00 0.00 O ATOM 93 CB LYS A 8 -0.407 -5.630 -2.627 1.00 0.00 C ATOM 94 CG LYS A 8 0.129 -6.372 -3.880 1.00 0.00 C ATOM 95 CD LYS A 8 -0.428 -7.798 -4.075 1.00 0.00 C ATOM 96 CE LYS A 8 -1.904 -7.853 -4.515 1.00 0.00 C ATOM 97 NZ LYS A 8 -2.341 -9.245 -4.730 1.00 0.00 N ATOM 0 H LYS A 8 -0.740 -3.726 -4.269 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.362 -3.831 -1.449 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.163 -6.232 -1.751 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.494 -5.595 -2.697 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.108 -5.780 -4.764 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.216 -6.427 -3.815 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.179 -8.313 -4.819 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.320 -8.348 -3.140 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.531 -7.385 -3.756 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.035 -7.281 -5.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.338 -9.254 -5.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.756 -9.682 -5.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.237 -9.782 -3.845 1.00 0.00 H new ATOM 110 N LEU A 9 2.515 -4.041 -3.036 1.00 0.00 N ATOM 111 CA LEU A 9 3.986 -3.909 -2.835 1.00 0.00 C ATOM 112 C LEU A 9 4.406 -2.459 -2.405 1.00 0.00 C ATOM 113 O LEU A 9 5.181 -2.319 -1.455 1.00 0.00 O ATOM 114 CB LEU A 9 4.697 -4.408 -4.127 1.00 0.00 C ATOM 115 CG LEU A 9 6.252 -4.428 -4.124 1.00 0.00 C ATOM 116 CD1 LEU A 9 6.844 -5.407 -3.090 1.00 0.00 C ATOM 117 CD2 LEU A 9 6.793 -4.763 -5.528 1.00 0.00 C ATOM 0 H LEU A 9 2.241 -4.087 -4.017 1.00 0.00 H new ATOM 0 HA LEU A 9 4.304 -4.532 -1.999 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.347 -5.419 -4.335 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.369 -3.780 -4.956 1.00 0.00 H new ATOM 0 HG LEU A 9 6.568 -3.426 -3.835 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.932 -5.373 -3.139 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.516 -5.122 -2.090 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.502 -6.419 -3.309 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.883 -4.772 -5.505 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.428 -5.743 -5.834 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.451 -4.011 -6.239 1.00 0.00 H new ATOM 129 N ILE A 10 3.921 -1.414 -3.110 1.00 0.00 N ATOM 130 CA ILE A 10 4.221 0.010 -2.795 1.00 0.00 C ATOM 131 C ILE A 10 2.854 0.766 -2.716 1.00 0.00 C ATOM 132 O ILE A 10 2.245 1.082 -3.742 1.00 0.00 O ATOM 133 CB ILE A 10 5.323 0.616 -3.750 1.00 0.00 C ATOM 134 CG1 ILE A 10 6.056 1.842 -3.130 1.00 0.00 C ATOM 135 CG2 ILE A 10 4.880 0.977 -5.194 1.00 0.00 C ATOM 136 CD1 ILE A 10 7.095 1.482 -2.056 1.00 0.00 C ATOM 0 H ILE A 10 3.308 -1.529 -3.917 1.00 0.00 H new ATOM 0 HA ILE A 10 4.700 0.123 -1.823 1.00 0.00 H new ATOM 0 HB ILE A 10 6.004 -0.229 -3.847 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.552 2.395 -3.928 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.315 2.510 -2.692 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.729 1.383 -5.744 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.516 0.082 -5.697 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.084 1.721 -5.155 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.558 2.393 -1.677 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.604 0.957 -1.237 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.861 0.840 -2.491 1.00 0.00 H new HETATM 148 N DAB A 11 2.363 1.033 -1.488 1.00 0.00 N HETATM 149 CA DAB A 11 1.072 1.758 -1.267 1.00 0.00 C HETATM 150 C DAB A 11 1.103 3.275 -1.658 1.00 0.00 C HETATM 151 O DAB A 11 0.119 3.764 -2.223 1.00 0.00 O HETATM 152 CB DAB A 11 0.582 1.499 0.188 1.00 0.00 C HETATM 153 CG DAB A 11 -0.924 1.723 0.472 1.00 0.00 C HETATM 154 ND DAB A 11 -1.304 3.150 0.544 1.00 0.00 N HETATM 0 HG3 DAB A 11 -1.509 1.238 -0.309 1.00 0.00 H new HETATM 0 HG2 DAB A 11 -1.184 1.238 1.413 1.00 0.00 H new HETATM 0 HD1 DAB A 11 -0.597 3.873 0.411 1.00 0.00 H new HETATM 0 HB3 DAB A 11 0.827 0.470 0.450 1.00 0.00 H new HETATM 0 HB2 DAB A 11 1.153 2.143 0.857 1.00 0.00 H new HETATM 0 HA DAB A 11 0.339 1.348 -1.961 1.00 0.00 H new ATOM 162 N THR A 12 2.194 4.016 -1.358 1.00 0.00 N ATOM 163 CA THR A 12 2.326 5.463 -1.708 1.00 0.00 C ATOM 164 C THR A 12 2.603 5.585 -3.241 1.00 0.00 C ATOM 165 O THR A 12 3.718 5.327 -3.707 1.00 0.00 O ATOM 166 CB THR A 12 3.419 6.167 -0.838 1.00 0.00 C ATOM 167 OG1 THR A 12 3.138 5.984 0.547 1.00 0.00 O ATOM 168 CG2 THR A 12 3.535 7.684 -1.071 1.00 0.00 C ATOM 0 H THR A 12 3.006 3.638 -0.870 1.00 0.00 H new ATOM 0 HA THR A 12 1.395 5.983 -1.483 1.00 0.00 H new ATOM 0 HB THR A 12 4.357 5.702 -1.140 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.829 6.427 1.082 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.315 8.092 -0.429 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.788 7.874 -2.114 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.584 8.162 -0.835 1.00 0.00 H new ATOM 176 N THR A 13 1.561 5.969 -3.996 1.00 0.00 N ATOM 177 CA THR A 13 1.629 6.121 -5.476 1.00 0.00 C ATOM 178 C THR A 13 1.164 7.562 -5.824 1.00 0.00 C ATOM 179 O THR A 13 -0.013 7.898 -5.663 1.00 0.00 O ATOM 180 CB THR A 13 0.786 5.038 -6.219 1.00 0.00 C ATOM 181 OG1 THR A 13 -0.570 5.028 -5.774 1.00 0.00 O ATOM 182 CG2 THR A 13 1.337 3.607 -6.091 1.00 0.00 C ATOM 0 H THR A 13 0.643 6.185 -3.607 1.00 0.00 H new ATOM 0 HA THR A 13 2.653 5.969 -5.816 1.00 0.00 H new ATOM 0 HB THR A 13 0.848 5.330 -7.267 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.710 5.758 -5.135 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.692 2.918 -6.636 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.344 3.566 -6.506 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.366 3.321 -5.040 1.00 0.00 H new ATOM 190 N ALA A 14 2.091 8.401 -6.323 1.00 0.00 N ATOM 191 CA ALA A 14 1.796 9.806 -6.695 1.00 0.00 C ATOM 192 C ALA A 14 1.121 9.895 -8.085 1.00 0.00 C ATOM 193 O ALA A 14 1.734 10.007 -9.148 1.00 0.00 O ATOM 194 CB ALA A 14 3.117 10.596 -6.626 1.00 0.00 C ATOM 195 OXT ALA A 14 -0.247 9.821 -8.000 1.00 0.00 O ATOM 0 H ALA A 14 3.062 8.130 -6.481 1.00 0.00 H new ATOM 0 HA ALA A 14 1.079 10.242 -5.999 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.933 11.636 -6.895 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.517 10.548 -5.613 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.837 10.163 -7.321 1.00 0.00 H new TER 202 ALA A 14