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 40:sc= 0.0831 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.468 -8.056 -2.311 1.00 0.00 C HETATM 2 O ACE A 1 -2.850 -7.101 -1.632 1.00 0.00 O HETATM 3 CH3 ACE A 1 -3.232 -9.375 -2.283 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.585 -9.612 -3.287 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.573 -10.170 -1.933 1.00 0.00 H new HETATM 0 H3 ACE A 1 -4.085 -9.287 -1.609 1.00 0.00 H new ATOM 7 N ILE A 2 -1.397 -8.026 -3.117 1.00 0.00 N ATOM 8 CA ILE A 2 -0.528 -6.820 -3.274 1.00 0.00 C ATOM 9 C ILE A 2 -1.044 -6.053 -4.531 1.00 0.00 C ATOM 10 O ILE A 2 -0.778 -6.457 -5.670 1.00 0.00 O ATOM 11 CB ILE A 2 1.005 -7.179 -3.345 1.00 0.00 C ATOM 12 CG1 ILE A 2 1.537 -8.123 -2.221 1.00 0.00 C ATOM 13 CG2 ILE A 2 1.903 -5.918 -3.440 1.00 0.00 C ATOM 14 CD1 ILE A 2 1.409 -7.632 -0.769 1.00 0.00 C ATOM 0 H ILE A 2 -1.099 -8.823 -3.680 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.599 -6.180 -2.395 1.00 0.00 H new ATOM 0 HB ILE A 2 1.075 -7.752 -4.270 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.012 -9.075 -2.303 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.590 -8.322 -2.418 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.950 -6.219 -3.486 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.647 -5.356 -4.338 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.744 -5.291 -2.562 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.817 -8.384 -0.093 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.961 -6.700 -0.650 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.358 -7.464 -0.533 1.00 0.00 H new ATOM 26 N TRP A 3 -1.781 -4.950 -4.310 1.00 0.00 N ATOM 27 CA TRP A 3 -2.352 -4.118 -5.405 1.00 0.00 C ATOM 28 C TRP A 3 -2.461 -2.645 -4.921 1.00 0.00 C ATOM 29 O TRP A 3 -3.115 -2.364 -3.913 1.00 0.00 O ATOM 30 CB TRP A 3 -3.694 -4.692 -5.960 1.00 0.00 C ATOM 31 CG TRP A 3 -4.870 -4.881 -4.985 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.138 -6.048 -4.237 1.00 0.00 C ATOM 33 CD2 TRP A 3 -5.881 -3.992 -4.656 1.00 0.00 C ATOM 34 NE1 TRP A 3 -6.291 -5.909 -3.442 1.00 0.00 N ATOM 35 CE2 TRP A 3 -6.734 -4.625 -3.716 1.00 0.00 C ATOM 36 CE3 TRP A 3 -6.141 -2.663 -5.080 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -7.852 -3.933 -3.194 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -7.250 -2.001 -4.552 1.00 0.00 C ATOM 39 CH2 TRP A 3 -8.095 -2.628 -3.628 1.00 0.00 C ATOM 0 H TRP A 3 -2.001 -4.605 -3.376 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.677 -4.144 -6.260 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.030 -4.034 -6.761 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.479 -5.660 -6.412 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.531 -6.941 -4.271 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.705 -6.595 -2.810 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -5.495 -2.175 -5.795 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -8.505 -4.405 -2.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -7.460 -0.988 -4.861 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.951 -2.092 -3.244 1.00 0.00 H new ATOM 50 N GLY A 4 -1.820 -1.701 -5.636 1.00 0.00 N ATOM 51 CA GLY A 4 -1.854 -0.265 -5.266 1.00 0.00 C ATOM 52 C GLY A 4 -0.791 0.092 -4.210 1.00 0.00 C ATOM 53 O GLY A 4 -1.014 -0.147 -3.019 1.00 0.00 O ATOM 0 H GLY A 4 -1.272 -1.902 -6.472 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.695 0.341 -6.158 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.843 -0.014 -4.882 1.00 0.00 H new HETATM 57 N DAB A 5 0.345 0.659 -4.654 1.00 0.00 N HETATM 58 CA DAB A 5 1.461 1.057 -3.754 1.00 0.00 C HETATM 59 C DAB A 5 1.608 2.603 -3.776 1.00 0.00 C HETATM 60 O DAB A 5 1.798 3.203 -4.841 1.00 0.00 O HETATM 61 CB DAB A 5 2.775 0.340 -4.184 1.00 0.00 C HETATM 62 CG DAB A 5 3.883 0.257 -3.099 1.00 0.00 C HETATM 63 ND DAB A 5 3.530 -0.586 -1.931 1.00 0.00 N HETATM 0 HG3 DAB A 5 4.792 -0.135 -3.554 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.110 1.264 -2.750 1.00 0.00 H new HETATM 0 HB3 DAB A 5 2.527 -0.673 -4.502 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.181 0.857 -5.053 1.00 0.00 H new HETATM 0 HA DAB A 5 1.246 0.751 -2.730 1.00 0.00 H new ATOM 71 N SER A 6 1.525 3.232 -2.591 1.00 0.00 N ATOM 72 CA SER A 6 1.652 4.710 -2.449 1.00 0.00 C ATOM 73 C SER A 6 3.112 5.098 -2.089 1.00 0.00 C ATOM 74 O SER A 6 3.848 5.568 -2.962 1.00 0.00 O ATOM 75 CB SER A 6 0.541 5.258 -1.517 1.00 0.00 C ATOM 76 OG SER A 6 0.585 6.680 -1.457 1.00 0.00 O ATOM 0 H SER A 6 1.370 2.745 -1.708 1.00 0.00 H new ATOM 0 HA SER A 6 1.474 5.211 -3.400 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.435 4.935 -1.879 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.663 4.844 -0.516 1.00 0.00 H new ATOM 0 HG SER A 6 -0.125 7.005 -0.865 1.00 0.00 H new ATOM 82 N GLY A 7 3.522 4.888 -0.828 1.00 0.00 N ATOM 83 CA GLY A 7 4.891 5.206 -0.360 1.00 0.00 C ATOM 84 C GLY A 7 5.807 3.968 -0.372 1.00 0.00 C ATOM 85 O GLY A 7 6.432 3.677 -1.395 1.00 0.00 O ATOM 0 H GLY A 7 2.921 4.495 -0.103 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.320 5.981 -0.995 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.844 5.612 0.650 1.00 0.00 H new ATOM 89 N LYS A 8 5.890 3.266 0.773 1.00 0.00 N ATOM 90 CA LYS A 8 6.738 2.043 0.923 1.00 0.00 C ATOM 91 C LYS A 8 5.966 0.912 1.673 1.00 0.00 C ATOM 92 O LYS A 8 5.638 -0.095 1.038 1.00 0.00 O ATOM 93 CB LYS A 8 8.141 2.344 1.533 1.00 0.00 C ATOM 94 CG LYS A 8 9.092 3.175 0.638 1.00 0.00 C ATOM 95 CD LYS A 8 10.521 3.359 1.200 1.00 0.00 C ATOM 96 CE LYS A 8 10.670 4.235 2.462 1.00 0.00 C ATOM 97 NZ LYS A 8 10.370 5.662 2.210 1.00 0.00 N ATOM 0 H LYS A 8 5.381 3.518 1.620 1.00 0.00 H new ATOM 0 HA LYS A 8 6.948 1.671 -0.080 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.002 2.874 2.476 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.627 1.397 1.768 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.160 2.695 -0.338 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.650 4.159 0.479 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.927 2.372 1.423 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.141 3.789 0.414 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.004 3.860 3.239 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.687 4.144 2.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.486 6.202 3.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.022 6.032 1.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.391 5.757 1.873 1.00 0.00 H new ATOM 111 N LEU A 9 5.666 1.046 2.989 1.00 0.00 N ATOM 112 CA LEU A 9 4.932 0.010 3.774 1.00 0.00 C ATOM 113 C LEU A 9 3.467 -0.316 3.340 1.00 0.00 C ATOM 114 O LEU A 9 3.053 -1.472 3.471 1.00 0.00 O ATOM 115 CB LEU A 9 5.063 0.294 5.301 1.00 0.00 C ATOM 116 CG LEU A 9 4.208 1.417 5.968 1.00 0.00 C ATOM 117 CD1 LEU A 9 4.340 1.347 7.502 1.00 0.00 C ATOM 118 CD2 LEU A 9 4.551 2.844 5.492 1.00 0.00 C ATOM 0 H LEU A 9 5.922 1.867 3.537 1.00 0.00 H new ATOM 0 HA LEU A 9 5.438 -0.923 3.528 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.838 -0.636 5.823 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.110 0.525 5.498 1.00 0.00 H new ATOM 0 HG LEU A 9 3.181 1.225 5.657 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.739 2.135 7.955 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.990 0.376 7.853 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.385 1.480 7.784 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.911 3.562 6.005 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.595 3.062 5.718 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.390 2.917 4.417 1.00 0.00 H new ATOM 130 N ILE A 10 2.697 0.674 2.841 1.00 0.00 N ATOM 131 CA ILE A 10 1.289 0.470 2.388 1.00 0.00 C ATOM 132 C ILE A 10 1.278 -0.102 0.930 1.00 0.00 C ATOM 133 O ILE A 10 1.296 0.640 -0.057 1.00 0.00 O ATOM 134 CB ILE A 10 0.416 1.752 2.648 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.110 1.532 2.430 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.861 3.020 1.873 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.791 0.573 3.420 1.00 0.00 C ATOM 0 H ILE A 10 3.024 1.635 2.738 1.00 0.00 H new ATOM 0 HA ILE A 10 0.794 -0.293 2.989 1.00 0.00 H new ATOM 0 HB ILE A 10 0.598 1.935 3.707 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.610 2.499 2.486 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.263 1.152 1.420 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.197 3.849 2.119 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.882 3.278 2.153 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.816 2.826 0.801 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.851 0.492 3.178 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.327 -0.411 3.351 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.679 0.957 4.434 1.00 0.00 H new ATOM 149 N ASP A 11 1.271 -1.443 0.829 1.00 0.00 N ATOM 150 CA ASP A 11 1.264 -2.178 -0.466 1.00 0.00 C ATOM 151 C ASP A 11 0.215 -3.329 -0.355 1.00 0.00 C ATOM 152 O ASP A 11 0.562 -4.506 -0.222 1.00 0.00 O ATOM 153 CB ASP A 11 2.732 -2.624 -0.806 1.00 0.00 C ATOM 154 CG ASP A 11 3.367 -1.918 -2.019 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.667 -2.573 -3.020 1.00 0.00 O ATOM 0 H ASP A 11 1.270 -2.058 1.643 1.00 0.00 H new ATOM 0 HA ASP A 11 0.953 -1.563 -1.311 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.360 -2.447 0.067 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.735 -3.699 -0.988 1.00 0.00 H new ATOM 160 N THR A 12 -1.086 -2.973 -0.395 1.00 0.00 N ATOM 161 CA THR A 12 -2.224 -3.936 -0.292 1.00 0.00 C ATOM 162 C THR A 12 -3.518 -3.340 -0.934 1.00 0.00 C ATOM 163 O THR A 12 -4.150 -4.023 -1.741 1.00 0.00 O ATOM 164 CB THR A 12 -2.421 -4.523 1.145 1.00 0.00 C ATOM 165 OG1 THR A 12 -3.426 -5.530 1.113 1.00 0.00 O ATOM 166 CG2 THR A 12 -2.776 -3.531 2.268 1.00 0.00 C ATOM 0 H THR A 12 -1.388 -2.004 -0.500 1.00 0.00 H new ATOM 0 HA THR A 12 -1.964 -4.814 -0.884 1.00 0.00 H new ATOM 0 HB THR A 12 -1.432 -4.903 1.403 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.327 -6.065 0.298 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.884 -4.070 3.209 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.982 -2.790 2.363 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.714 -3.030 2.028 1.00 0.00 H new ATOM 174 N THR A 13 -3.909 -2.101 -0.568 1.00 0.00 N ATOM 175 CA THR A 13 -5.106 -1.401 -1.114 1.00 0.00 C ATOM 176 C THR A 13 -4.621 -0.131 -1.886 1.00 0.00 C ATOM 177 O THR A 13 -4.808 -0.065 -3.104 1.00 0.00 O ATOM 178 CB THR A 13 -6.147 -1.146 0.022 1.00 0.00 C ATOM 179 OG1 THR A 13 -6.541 -2.385 0.609 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.436 -0.444 -0.436 1.00 0.00 C ATOM 0 H THR A 13 -3.401 -1.547 0.122 1.00 0.00 H new ATOM 0 HA THR A 13 -5.645 -2.012 -1.838 1.00 0.00 H new ATOM 0 HB THR A 13 -5.635 -0.488 0.724 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.192 -2.217 1.322 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.100 -0.308 0.418 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.189 0.529 -0.862 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.934 -1.054 -1.189 1.00 0.00 H new ATOM 188 N ALA A 14 -4.029 0.873 -1.197 1.00 0.00 N ATOM 189 CA ALA A 14 -3.523 2.112 -1.837 1.00 0.00 C ATOM 190 C ALA A 14 -2.340 2.647 -0.999 1.00 0.00 C ATOM 191 O ALA A 14 -2.434 3.540 -0.156 1.00 0.00 O ATOM 192 CB ALA A 14 -4.658 3.143 -2.006 1.00 0.00 C ATOM 193 OXT ALA A 14 -1.164 2.003 -1.290 1.00 0.00 O ATOM 0 H ALA A 14 -3.889 0.848 -0.187 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.160 1.903 -2.843 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.264 4.044 -2.477 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.444 2.720 -2.632 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.069 3.395 -1.028 1.00 0.00 H new TER 200 ALA A 14