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 37:sc= 0.1 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.462 -8.061 -2.524 1.00 0.00 C HETATM 2 O ACE A 1 -2.867 -7.118 -1.845 1.00 0.00 O HETATM 3 CH3 ACE A 1 -3.235 -9.376 -2.556 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.545 -9.591 -3.579 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.597 -10.182 -2.193 1.00 0.00 H new HETATM 0 H3 ACE A 1 -4.116 -9.296 -1.919 1.00 0.00 H new ATOM 7 N ILE A 2 -1.358 -8.025 -3.284 1.00 0.00 N ATOM 8 CA ILE A 2 -0.474 -6.822 -3.379 1.00 0.00 C ATOM 9 C ILE A 2 -0.934 -6.021 -4.638 1.00 0.00 C ATOM 10 O ILE A 2 -0.628 -6.402 -5.773 1.00 0.00 O ATOM 11 CB ILE A 2 1.057 -7.191 -3.397 1.00 0.00 C ATOM 12 CG1 ILE A 2 1.537 -8.162 -2.273 1.00 0.00 C ATOM 13 CG2 ILE A 2 1.967 -5.935 -3.428 1.00 0.00 C ATOM 14 CD1 ILE A 2 1.352 -7.700 -0.816 1.00 0.00 C ATOM 0 H ILE A 2 -1.043 -8.813 -3.850 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.576 -6.202 -2.489 1.00 0.00 H new ATOM 0 HB ILE A 2 1.159 -7.744 -4.330 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.010 -9.108 -2.397 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.596 -8.364 -2.431 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.012 -6.243 -3.439 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.751 -5.351 -4.323 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.778 -5.327 -2.544 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.727 -8.469 -0.140 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.904 -6.774 -0.655 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.293 -7.530 -0.620 1.00 0.00 H new ATOM 26 N TRP A 3 -1.671 -4.917 -4.418 1.00 0.00 N ATOM 27 CA TRP A 3 -2.193 -4.055 -5.515 1.00 0.00 C ATOM 28 C TRP A 3 -2.328 -2.595 -4.996 1.00 0.00 C ATOM 29 O TRP A 3 -3.012 -2.347 -4.000 1.00 0.00 O ATOM 30 CB TRP A 3 -3.509 -4.617 -6.141 1.00 0.00 C ATOM 31 CG TRP A 3 -4.728 -4.821 -5.221 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.031 -6.000 -4.507 1.00 0.00 C ATOM 33 CD2 TRP A 3 -5.752 -3.936 -4.925 1.00 0.00 C ATOM 34 NE1 TRP A 3 -6.219 -5.872 -3.763 1.00 0.00 N ATOM 35 CE2 TRP A 3 -6.648 -4.584 -4.038 1.00 0.00 C ATOM 36 CE3 TRP A 3 -5.996 -2.603 -5.346 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -7.796 -3.902 -3.565 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -7.133 -1.952 -4.867 1.00 0.00 C ATOM 39 CH2 TRP A 3 -8.021 -2.592 -3.995 1.00 0.00 C ATOM 0 H TRP A 3 -1.925 -4.592 -3.485 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.480 -4.055 -6.339 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -3.808 -3.944 -6.945 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.275 -5.578 -6.600 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.424 -6.893 -4.529 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.661 -6.567 -3.161 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.317 -2.104 -6.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -8.483 -4.385 -2.886 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -7.332 -0.936 -5.175 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.897 -2.063 -3.648 1.00 0.00 H new ATOM 50 N GLY A 4 -1.675 -1.628 -5.668 1.00 0.00 N ATOM 51 CA GLY A 4 -1.732 -0.202 -5.263 1.00 0.00 C ATOM 52 C GLY A 4 -0.716 0.135 -4.157 1.00 0.00 C ATOM 53 O GLY A 4 -0.995 -0.116 -2.980 1.00 0.00 O ATOM 0 H GLY A 4 -1.102 -1.803 -6.493 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.541 0.428 -6.132 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.737 0.034 -4.913 1.00 0.00 H new HETATM 57 N DAB A 5 0.446 0.699 -4.541 1.00 0.00 N HETATM 58 CA DAB A 5 1.520 1.072 -3.581 1.00 0.00 C HETATM 59 C DAB A 5 1.627 2.619 -3.484 1.00 0.00 C HETATM 60 O DAB A 5 1.829 3.301 -4.494 1.00 0.00 O HETATM 61 CB DAB A 5 2.873 0.422 -3.999 1.00 0.00 C HETATM 62 CG DAB A 5 3.944 0.323 -2.878 1.00 0.00 C HETATM 63 ND DAB A 5 3.567 -0.567 -1.754 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.877 -0.035 -3.313 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.138 1.322 -2.487 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.673 -0.581 -4.375 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.291 0.995 -4.827 1.00 0.00 H new HETATM 0 HA DAB A 5 1.269 0.691 -2.591 1.00 0.00 H new ATOM 71 N SER A 6 1.503 3.150 -2.257 1.00 0.00 N ATOM 72 CA SER A 6 1.590 4.610 -1.991 1.00 0.00 C ATOM 73 C SER A 6 2.768 4.859 -1.004 1.00 0.00 C ATOM 74 O SER A 6 2.577 4.892 0.216 1.00 0.00 O ATOM 75 CB SER A 6 0.218 5.120 -1.488 1.00 0.00 C ATOM 76 OG SER A 6 0.231 6.535 -1.328 1.00 0.00 O ATOM 0 H SER A 6 1.340 2.590 -1.420 1.00 0.00 H new ATOM 0 HA SER A 6 1.808 5.180 -2.894 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.562 4.837 -2.195 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.026 4.644 -0.538 1.00 0.00 H new ATOM 0 HG SER A 6 -0.646 6.836 -1.011 1.00 0.00 H new ATOM 82 N GLY A 7 3.992 5.014 -1.545 1.00 0.00 N ATOM 83 CA GLY A 7 5.204 5.253 -0.730 1.00 0.00 C ATOM 84 C GLY A 7 6.085 4.000 -0.609 1.00 0.00 C ATOM 85 O GLY A 7 6.990 3.804 -1.426 1.00 0.00 O ATOM 0 H GLY A 7 4.170 4.978 -2.549 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.785 6.061 -1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.909 5.584 0.266 1.00 0.00 H new ATOM 89 N LYS A 8 5.824 3.175 0.421 1.00 0.00 N ATOM 90 CA LYS A 8 6.605 1.927 0.674 1.00 0.00 C ATOM 91 C LYS A 8 5.818 0.895 1.544 1.00 0.00 C ATOM 92 O LYS A 8 5.490 -0.181 1.036 1.00 0.00 O ATOM 93 CB LYS A 8 8.026 2.247 1.237 1.00 0.00 C ATOM 94 CG LYS A 8 9.009 1.051 1.259 1.00 0.00 C ATOM 95 CD LYS A 8 10.413 1.370 1.824 1.00 0.00 C ATOM 96 CE LYS A 8 11.304 2.324 0.998 1.00 0.00 C ATOM 97 NZ LYS A 8 11.718 1.748 -0.301 1.00 0.00 N ATOM 0 H LYS A 8 5.080 3.341 1.098 1.00 0.00 H new ATOM 0 HA LYS A 8 6.755 1.438 -0.289 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.465 3.047 0.640 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.920 2.629 2.252 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.569 0.249 1.852 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.120 0.672 0.243 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.288 1.800 2.818 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.949 0.429 1.949 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.764 3.254 0.821 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.192 2.576 1.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.313 2.432 -0.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.258 0.874 -0.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.874 1.532 -0.870 1.00 0.00 H new ATOM 111 N LEU A 9 5.529 1.195 2.831 1.00 0.00 N ATOM 112 CA LEU A 9 4.812 0.268 3.756 1.00 0.00 C ATOM 113 C LEU A 9 3.359 -0.153 3.381 1.00 0.00 C ATOM 114 O LEU A 9 2.995 -1.308 3.625 1.00 0.00 O ATOM 115 CB LEU A 9 4.969 0.765 5.225 1.00 0.00 C ATOM 116 CG LEU A 9 4.274 2.098 5.649 1.00 0.00 C ATOM 117 CD1 LEU A 9 2.853 1.880 6.212 1.00 0.00 C ATOM 118 CD2 LEU A 9 5.113 2.862 6.692 1.00 0.00 C ATOM 0 H LEU A 9 5.783 2.083 3.263 1.00 0.00 H new ATOM 0 HA LEU A 9 5.315 -0.692 3.638 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.599 -0.023 5.881 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.035 0.871 5.425 1.00 0.00 H new ATOM 0 HG LEU A 9 4.192 2.689 4.737 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.420 2.841 6.490 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.230 1.407 5.453 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.905 1.238 7.091 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.601 3.785 6.966 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.243 2.242 7.579 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.089 3.100 6.270 1.00 0.00 H new ATOM 130 N ILE A 10 2.545 0.753 2.802 1.00 0.00 N ATOM 131 CA ILE A 10 1.142 0.442 2.396 1.00 0.00 C ATOM 132 C ILE A 10 1.150 -0.138 0.943 1.00 0.00 C ATOM 133 O ILE A 10 1.110 0.600 -0.044 1.00 0.00 O ATOM 134 CB ILE A 10 0.172 1.646 2.676 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.334 1.312 2.454 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.517 2.956 1.923 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.936 0.290 3.432 1.00 0.00 C ATOM 0 H ILE A 10 2.828 1.712 2.601 1.00 0.00 H new ATOM 0 HA ILE A 10 0.716 -0.344 3.019 1.00 0.00 H new ATOM 0 HB ILE A 10 0.338 1.824 3.738 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.907 2.236 2.523 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.459 0.935 1.439 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.209 3.727 2.182 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.515 3.288 2.209 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.488 2.776 0.848 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.987 0.130 3.190 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.397 -0.654 3.350 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.852 0.668 4.451 1.00 0.00 H new ATOM 149 N ASP A 11 1.229 -1.478 0.848 1.00 0.00 N ATOM 150 CA ASP A 11 1.257 -2.218 -0.446 1.00 0.00 C ATOM 151 C ASP A 11 0.217 -3.380 -0.363 1.00 0.00 C ATOM 152 O ASP A 11 0.575 -4.550 -0.202 1.00 0.00 O ATOM 153 CB ASP A 11 2.735 -2.655 -0.746 1.00 0.00 C ATOM 154 CG ASP A 11 3.425 -1.896 -1.896 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.780 -2.510 -2.905 1.00 0.00 O ATOM 0 H ASP A 11 1.276 -2.088 1.664 1.00 0.00 H new ATOM 0 HA ASP A 11 0.958 -1.605 -1.296 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.326 -2.524 0.160 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.741 -3.720 -0.980 1.00 0.00 H new ATOM 160 N THR A 12 -1.086 -3.042 -0.461 1.00 0.00 N ATOM 161 CA THR A 12 -2.211 -4.024 -0.395 1.00 0.00 C ATOM 162 C THR A 12 -3.499 -3.451 -1.069 1.00 0.00 C ATOM 163 O THR A 12 -4.097 -4.143 -1.896 1.00 0.00 O ATOM 164 CB THR A 12 -2.443 -4.630 1.029 1.00 0.00 C ATOM 165 OG1 THR A 12 -3.416 -5.667 0.955 1.00 0.00 O ATOM 166 CG2 THR A 12 -2.865 -3.659 2.147 1.00 0.00 C ATOM 0 H THR A 12 -1.398 -2.079 -0.589 1.00 0.00 H new ATOM 0 HA THR A 12 -1.912 -4.890 -0.986 1.00 0.00 H new ATOM 0 HB THR A 12 -1.453 -4.984 1.317 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.297 -6.168 0.121 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.991 -4.210 3.079 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.096 -2.897 2.277 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.807 -3.181 1.878 1.00 0.00 H new ATOM 174 N THR A 13 -3.929 -2.225 -0.703 1.00 0.00 N ATOM 175 CA THR A 13 -5.129 -1.550 -1.272 1.00 0.00 C ATOM 176 C THR A 13 -4.665 -0.239 -1.985 1.00 0.00 C ATOM 177 O THR A 13 -4.801 -0.142 -3.208 1.00 0.00 O ATOM 178 CB THR A 13 -6.218 -1.374 -0.166 1.00 0.00 C ATOM 179 OG1 THR A 13 -6.596 -2.647 0.350 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.511 -0.687 -0.637 1.00 0.00 C ATOM 0 H THR A 13 -3.452 -1.665 0.003 1.00 0.00 H new ATOM 0 HA THR A 13 -5.619 -2.152 -2.037 1.00 0.00 H new ATOM 0 HB THR A 13 -5.750 -0.733 0.581 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.278 -2.529 1.044 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.207 -0.609 0.198 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.278 0.311 -1.009 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.966 -1.275 -1.434 1.00 0.00 H new ATOM 188 N ALA A 14 -4.145 0.764 -1.241 1.00 0.00 N ATOM 189 CA ALA A 14 -3.663 2.041 -1.822 1.00 0.00 C ATOM 190 C ALA A 14 -2.526 2.581 -0.929 1.00 0.00 C ATOM 191 O ALA A 14 -2.676 3.432 -0.050 1.00 0.00 O ATOM 192 CB ALA A 14 -4.829 3.038 -1.988 1.00 0.00 C ATOM 193 OXT ALA A 14 -1.320 1.992 -1.214 1.00 0.00 O ATOM 0 H ALA A 14 -4.047 0.713 -0.227 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.264 1.884 -2.824 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.454 3.968 -2.416 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.581 2.611 -2.651 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.276 3.240 -1.015 1.00 0.00 H new TER 200 ALA A 14