USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -6.390 3.997 -1.789 1.00 0.00 C HETATM 2 O ACE A 1 -5.763 4.749 -2.538 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.814 4.338 -1.362 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.491 3.548 -1.689 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.857 4.427 -0.276 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.113 5.283 -1.815 1.00 0.00 H new ATOM 7 N ILE A 2 -5.905 2.845 -1.305 1.00 0.00 N ATOM 8 CA ILE A 2 -4.533 2.345 -1.619 1.00 0.00 C ATOM 9 C ILE A 2 -4.674 1.431 -2.873 1.00 0.00 C ATOM 10 O ILE A 2 -5.127 0.287 -2.767 1.00 0.00 O ATOM 11 CB ILE A 2 -3.853 1.604 -0.408 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.942 2.319 0.975 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.387 1.197 -0.718 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.256 3.691 1.104 1.00 0.00 C ATOM 0 H ILE A 2 -6.436 2.229 -0.690 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.865 3.182 -1.821 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.464 0.708 -0.298 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.996 2.444 1.223 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.514 1.655 1.726 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.960 0.689 0.147 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.369 0.527 -1.578 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.801 2.089 -0.941 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.395 4.074 2.115 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.191 3.586 0.900 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.696 4.386 0.389 1.00 0.00 H new ATOM 26 N TRP A 3 -4.276 1.946 -4.049 1.00 0.00 N ATOM 27 CA TRP A 3 -4.370 1.190 -5.329 1.00 0.00 C ATOM 28 C TRP A 3 -2.938 0.786 -5.767 1.00 0.00 C ATOM 29 O TRP A 3 -2.223 1.564 -6.409 1.00 0.00 O ATOM 30 CB TRP A 3 -5.153 2.007 -6.395 1.00 0.00 C ATOM 31 CG TRP A 3 -6.636 2.235 -6.051 1.00 0.00 C ATOM 32 CD1 TRP A 3 -7.184 3.416 -5.506 1.00 0.00 C ATOM 33 CD2 TRP A 3 -7.680 1.326 -6.087 1.00 0.00 C ATOM 34 NE1 TRP A 3 -8.549 3.268 -5.201 1.00 0.00 N ATOM 35 CE2 TRP A 3 -8.835 1.963 -5.566 1.00 0.00 C ATOM 36 CE3 TRP A 3 -7.729 -0.034 -6.488 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -10.046 1.241 -5.437 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -8.936 -0.723 -6.357 1.00 0.00 C ATOM 39 CH2 TRP A 3 -10.076 -0.096 -5.839 1.00 0.00 C ATOM 0 H TRP A 3 -3.885 2.883 -4.149 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.943 0.272 -5.200 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.668 2.975 -6.523 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.089 1.490 -7.352 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.623 4.324 -5.343 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -9.182 3.962 -4.803 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.853 -0.525 -6.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.929 1.715 -5.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.992 -1.758 -6.661 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -10.995 -0.656 -5.749 1.00 0.00 H new ATOM 50 N GLY A 4 -2.529 -0.438 -5.387 1.00 0.00 N ATOM 51 CA GLY A 4 -1.186 -0.972 -5.706 1.00 0.00 C ATOM 52 C GLY A 4 -0.186 -0.709 -4.565 1.00 0.00 C ATOM 53 O GLY A 4 -0.043 -1.544 -3.666 1.00 0.00 O ATOM 0 H GLY A 4 -3.113 -1.083 -4.854 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.254 -2.044 -5.891 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.820 -0.513 -6.624 1.00 0.00 H new HETATM 57 N DAB A 5 0.501 0.447 -4.624 1.00 0.00 N HETATM 58 CA DAB A 5 1.494 0.847 -3.595 1.00 0.00 C HETATM 59 C DAB A 5 1.464 2.387 -3.411 1.00 0.00 C HETATM 60 O DAB A 5 1.625 3.144 -4.376 1.00 0.00 O HETATM 61 CB DAB A 5 2.920 0.339 -3.969 1.00 0.00 C HETATM 62 CG DAB A 5 3.963 0.326 -2.817 1.00 0.00 C HETATM 63 ND DAB A 5 3.588 -0.507 -1.650 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.914 -0.032 -3.211 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.123 1.350 -2.479 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.831 -0.673 -4.364 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.306 0.963 -4.775 1.00 0.00 H new HETATM 0 HA DAB A 5 1.230 0.383 -2.645 1.00 0.00 H new HETATM 0 H DAB A 5 -0.069 1.156 -5.085 1.00 0.00 H new ATOM 71 N SER A 6 1.273 2.833 -2.158 1.00 0.00 N ATOM 72 CA SER A 6 1.234 4.279 -1.808 1.00 0.00 C ATOM 73 C SER A 6 2.446 4.584 -0.879 1.00 0.00 C ATOM 74 O SER A 6 2.333 4.547 0.351 1.00 0.00 O ATOM 75 CB SER A 6 -0.130 4.630 -1.174 1.00 0.00 C ATOM 76 OG SER A 6 -1.193 4.459 -2.107 1.00 0.00 O ATOM 0 H SER A 6 1.141 2.213 -1.358 1.00 0.00 H new ATOM 0 HA SER A 6 1.324 4.908 -2.693 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.302 3.998 -0.303 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.115 5.661 -0.821 1.00 0.00 H new ATOM 0 HG SER A 6 -2.044 4.687 -1.678 1.00 0.00 H new ATOM 82 N GLY A 7 3.615 4.869 -1.485 1.00 0.00 N ATOM 83 CA GLY A 7 4.854 5.172 -0.739 1.00 0.00 C ATOM 84 C GLY A 7 5.811 3.969 -0.712 1.00 0.00 C ATOM 85 O GLY A 7 6.638 3.813 -1.616 1.00 0.00 O ATOM 0 H GLY A 7 3.728 4.896 -2.498 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.355 6.025 -1.197 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.603 5.460 0.282 1.00 0.00 H new ATOM 89 N LYS A 8 5.696 3.138 0.340 1.00 0.00 N ATOM 90 CA LYS A 8 6.556 1.931 0.514 1.00 0.00 C ATOM 91 C LYS A 8 5.918 0.887 1.481 1.00 0.00 C ATOM 92 O LYS A 8 5.570 -0.207 1.029 1.00 0.00 O ATOM 93 CB LYS A 8 8.025 2.312 0.897 1.00 0.00 C ATOM 94 CG LYS A 8 9.076 1.174 0.867 1.00 0.00 C ATOM 95 CD LYS A 8 9.293 0.452 -0.483 1.00 0.00 C ATOM 96 CE LYS A 8 9.808 1.354 -1.622 1.00 0.00 C ATOM 97 NZ LYS A 8 10.033 0.574 -2.857 1.00 0.00 N ATOM 0 H LYS A 8 5.017 3.272 1.089 1.00 0.00 H new ATOM 0 HA LYS A 8 6.617 1.435 -0.455 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.358 3.099 0.221 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.014 2.737 1.901 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.032 1.588 1.187 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.788 0.428 1.607 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.002 -0.362 -0.334 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.351 0.001 -0.793 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.087 2.148 -1.816 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.737 1.835 -1.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.379 1.205 -3.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.739 -0.168 -2.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.139 0.135 -3.158 1.00 0.00 H new ATOM 111 N LEU A 9 5.778 1.199 2.791 1.00 0.00 N ATOM 112 CA LEU A 9 5.199 0.265 3.804 1.00 0.00 C ATOM 113 C LEU A 9 3.719 -0.181 3.596 1.00 0.00 C ATOM 114 O LEU A 9 3.405 -1.347 3.857 1.00 0.00 O ATOM 115 CB LEU A 9 5.555 0.730 5.252 1.00 0.00 C ATOM 116 CG LEU A 9 4.878 1.948 5.954 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.865 3.253 5.132 1.00 0.00 C ATOM 118 CD2 LEU A 9 3.480 1.642 6.525 1.00 0.00 C ATOM 0 H LEU A 9 6.059 2.099 3.181 1.00 0.00 H new ATOM 0 HA LEU A 9 5.698 -0.688 3.630 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.389 -0.130 5.901 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.627 0.930 5.256 1.00 0.00 H new ATOM 0 HG LEU A 9 5.542 2.132 6.798 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.374 4.039 5.705 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.889 3.553 4.909 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.323 3.091 4.200 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.076 2.538 6.997 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.818 1.327 5.718 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.556 0.845 7.265 1.00 0.00 H new ATOM 130 N ILE A 10 2.829 0.719 3.131 1.00 0.00 N ATOM 131 CA ILE A 10 1.397 0.394 2.866 1.00 0.00 C ATOM 132 C ILE A 10 1.303 -0.038 1.366 1.00 0.00 C ATOM 133 O ILE A 10 1.271 0.798 0.455 1.00 0.00 O ATOM 134 CB ILE A 10 0.439 1.537 3.358 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.071 1.175 3.268 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.664 2.921 2.697 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.537 -0.007 4.134 1.00 0.00 C ATOM 0 H ILE A 10 3.072 1.688 2.927 1.00 0.00 H new ATOM 0 HA ILE A 10 1.033 -0.448 3.455 1.00 0.00 H new ATOM 0 HB ILE A 10 0.723 1.626 4.407 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.652 2.054 3.547 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.309 0.953 2.228 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.047 3.639 3.105 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.680 3.260 2.900 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.518 2.838 1.620 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.606 -0.165 3.989 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.994 -0.907 3.844 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.342 0.212 5.184 1.00 0.00 H new ATOM 149 N ASP A 11 1.288 -1.365 1.138 1.00 0.00 N ATOM 150 CA ASP A 11 1.254 -1.965 -0.222 1.00 0.00 C ATOM 151 C ASP A 11 0.103 -3.009 -0.350 1.00 0.00 C ATOM 152 O ASP A 11 0.329 -4.221 -0.266 1.00 0.00 O ATOM 153 CB ASP A 11 2.694 -2.510 -0.547 1.00 0.00 C ATOM 154 CG ASP A 11 3.406 -1.836 -1.735 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.744 -2.509 -2.712 1.00 0.00 O ATOM 0 H ASP A 11 1.299 -2.057 1.887 1.00 0.00 H new ATOM 0 HA ASP A 11 1.012 -1.222 -0.982 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.316 -2.394 0.340 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.622 -3.579 -0.748 1.00 0.00 H new ATOM 160 N THR A 12 -1.139 -2.522 -0.549 1.00 0.00 N ATOM 161 CA THR A 12 -2.348 -3.377 -0.728 1.00 0.00 C ATOM 162 C THR A 12 -3.040 -2.989 -2.074 1.00 0.00 C ATOM 163 O THR A 12 -3.136 -1.811 -2.437 1.00 0.00 O ATOM 164 CB THR A 12 -3.277 -3.341 0.523 1.00 0.00 C ATOM 165 OG1 THR A 12 -4.314 -4.304 0.368 1.00 0.00 O ATOM 166 CG2 THR A 12 -3.946 -2.000 0.868 1.00 0.00 C ATOM 0 H THR A 12 -1.340 -1.523 -0.591 1.00 0.00 H new ATOM 0 HA THR A 12 -2.064 -4.427 -0.804 1.00 0.00 H new ATOM 0 HB THR A 12 -2.596 -3.548 1.348 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.899 -4.285 1.154 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.563 -2.120 1.759 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.179 -1.248 1.056 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.571 -1.680 0.034 1.00 0.00 H new ATOM 174 N THR A 13 -3.548 -4.001 -2.803 1.00 0.00 N ATOM 175 CA THR A 13 -4.231 -3.803 -4.119 1.00 0.00 C ATOM 176 C THR A 13 -5.589 -3.030 -4.071 1.00 0.00 C ATOM 177 O THR A 13 -5.777 -2.116 -4.877 1.00 0.00 O ATOM 178 CB THR A 13 -4.366 -5.136 -4.918 1.00 0.00 C ATOM 179 OG1 THR A 13 -5.118 -6.104 -4.190 1.00 0.00 O ATOM 180 CG2 THR A 13 -3.032 -5.776 -5.341 1.00 0.00 C ATOM 0 H THR A 13 -3.503 -4.977 -2.509 1.00 0.00 H new ATOM 0 HA THR A 13 -3.557 -3.137 -4.658 1.00 0.00 H new ATOM 0 HB THR A 13 -4.886 -4.843 -5.830 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.187 -6.928 -4.716 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.228 -6.697 -5.890 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.482 -5.084 -5.978 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.439 -6.001 -4.454 1.00 0.00 H new ATOM 188 N ALA A 14 -6.519 -3.380 -3.157 1.00 0.00 N ATOM 189 CA ALA A 14 -7.835 -2.705 -3.043 1.00 0.00 C ATOM 190 C ALA A 14 -7.744 -1.382 -2.247 1.00 0.00 C ATOM 191 O ALA A 14 -7.357 -1.323 -1.073 1.00 0.00 O ATOM 192 CB ALA A 14 -8.833 -3.679 -2.392 1.00 0.00 C ATOM 193 OXT ALA A 14 -8.141 -0.302 -3.015 1.00 0.00 O ATOM 0 H ALA A 14 -6.383 -4.132 -2.481 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.180 -2.435 -4.041 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.806 -3.196 -2.301 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.927 -4.571 -3.011 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.474 -3.960 -1.402 1.00 0.00 H new TER 200 ALA A 14