USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 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+ 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 -3.196 4.030 8.020 1.00 0.00 C HETATM 2 O ACE A 1 -3.386 4.291 6.831 1.00 0.00 O HETATM 3 CH3 ACE A 1 -3.897 4.833 9.110 1.00 0.00 C HETATM 0 H1 ACE A 1 -4.515 4.167 9.712 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.152 5.311 9.746 1.00 0.00 H new HETATM 0 H3 ACE A 1 -4.526 5.596 8.652 1.00 0.00 H new ATOM 7 N ILE A 2 -2.391 3.050 8.455 1.00 0.00 N ATOM 8 CA ILE A 2 -1.612 2.151 7.548 1.00 0.00 C ATOM 9 C ILE A 2 -2.499 0.958 7.064 1.00 0.00 C ATOM 10 O ILE A 2 -2.382 -0.176 7.538 1.00 0.00 O ATOM 11 CB ILE A 2 -0.231 1.724 8.186 1.00 0.00 C ATOM 12 CG1 ILE A 2 -0.168 1.365 9.707 1.00 0.00 C ATOM 13 CG2 ILE A 2 0.856 2.795 7.922 1.00 0.00 C ATOM 14 CD1 ILE A 2 -1.035 0.196 10.192 1.00 0.00 C ATOM 0 H ILE A 2 -2.252 2.846 9.445 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.338 2.705 6.650 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.061 0.778 7.672 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.869 1.142 9.958 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.450 2.252 10.275 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.797 2.477 8.371 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.991 2.919 6.848 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.546 3.743 8.361 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.894 0.058 11.264 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.084 0.412 9.989 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.744 -0.714 9.668 1.00 0.00 H new ATOM 26 N TRP A 3 -3.371 1.230 6.074 1.00 0.00 N ATOM 27 CA TRP A 3 -4.327 0.240 5.520 1.00 0.00 C ATOM 28 C TRP A 3 -4.144 0.132 3.983 1.00 0.00 C ATOM 29 O TRP A 3 -4.365 1.103 3.248 1.00 0.00 O ATOM 30 CB TRP A 3 -5.788 0.611 5.913 1.00 0.00 C ATOM 31 CG TRP A 3 -6.076 0.782 7.422 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.679 -0.100 8.454 1.00 0.00 C ATOM 33 CD2 TRP A 3 -6.644 1.869 8.067 1.00 0.00 C ATOM 34 NE1 TRP A 3 -5.999 0.404 9.727 1.00 0.00 N ATOM 35 CE2 TRP A 3 -6.592 1.628 9.465 1.00 0.00 C ATOM 36 CE3 TRP A 3 -7.165 3.093 7.571 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -7.067 2.603 10.372 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -7.634 4.037 8.486 1.00 0.00 C ATOM 39 CH2 TRP A 3 -7.586 3.796 9.865 1.00 0.00 C ATOM 0 H TRP A 3 -3.436 2.146 5.631 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.121 -0.741 5.948 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.051 1.541 5.408 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.452 -0.161 5.525 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.189 -1.047 8.284 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.833 -0.031 10.634 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -7.198 3.289 6.509 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -7.029 2.428 11.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.041 4.970 8.124 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.957 4.546 10.548 1.00 0.00 H new ATOM 50 N GLY A 4 -3.745 -1.062 3.508 1.00 0.00 N ATOM 51 CA GLY A 4 -3.510 -1.319 2.065 1.00 0.00 C ATOM 52 C GLY A 4 -2.089 -0.904 1.635 1.00 0.00 C ATOM 53 O GLY A 4 -1.913 0.178 1.068 1.00 0.00 O ATOM 0 H GLY A 4 -3.576 -1.873 4.103 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.659 -2.378 1.855 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.244 -0.771 1.474 1.00 0.00 H new HETATM 57 N BCX A 5 -1.097 -1.771 1.904 1.00 0.00 N HETATM 58 CC BCX A 5 0.929 -2.670 0.808 1.00 0.00 C HETATM 59 CA BCX A 5 0.321 -1.491 1.582 1.00 0.00 C HETATM 60 C BCX A 5 2.302 -2.372 0.160 1.00 0.00 C HETATM 61 O BCX A 5 2.467 -1.394 -0.570 1.00 0.00 O HETATM 62 CB BCX A 5 1.076 -1.154 2.892 1.00 0.00 C HETATM 63 SG BCX A 5 0.141 -0.077 3.996 1.00 0.00 S HETATM 0 HC2 BCX A 5 0.231 -2.974 0.028 1.00 0.00 H new HETATM 0 HC1 BCX A 5 1.038 -3.516 1.486 1.00 0.00 H new HETATM 0 HBA BCX A 5 1.314 -2.080 3.415 1.00 0.00 H new HETATM 0 HB BCX A 5 2.023 -0.675 2.645 1.00 0.00 H new HETATM 0 HA BCX A 5 0.408 -0.624 0.927 1.00 0.00 H new ATOM 70 N SER A 6 3.214 -3.334 0.312 1.00 0.00 N ATOM 71 CA SER A 6 4.283 -3.588 -0.699 1.00 0.00 C ATOM 72 C SER A 6 3.650 -4.399 -1.870 1.00 0.00 C ATOM 73 O SER A 6 3.620 -5.633 -1.871 1.00 0.00 O ATOM 74 CB SER A 6 5.489 -4.277 -0.020 1.00 0.00 C ATOM 75 OG SER A 6 6.555 -4.442 -0.949 1.00 0.00 O ATOM 0 H SER A 6 3.247 -3.958 1.118 1.00 0.00 H new ATOM 0 HA SER A 6 4.680 -2.665 -1.122 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.826 -3.681 0.828 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.187 -5.248 0.373 1.00 0.00 H new ATOM 0 HG SER A 6 7.312 -4.878 -0.504 1.00 0.00 H new ATOM 81 N GLY A 7 3.129 -3.646 -2.849 1.00 0.00 N ATOM 82 CA GLY A 7 2.404 -4.208 -4.014 1.00 0.00 C ATOM 83 C GLY A 7 1.297 -3.227 -4.464 1.00 0.00 C ATOM 84 O GLY A 7 1.222 -2.895 -5.650 1.00 0.00 O ATOM 0 H GLY A 7 3.195 -2.628 -2.862 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.099 -4.388 -4.834 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.965 -5.170 -3.751 1.00 0.00 H new ATOM 88 N LYS A 8 0.428 -2.789 -3.523 1.00 0.00 N ATOM 89 CA LYS A 8 -0.649 -1.806 -3.786 1.00 0.00 C ATOM 90 C LYS A 8 -0.006 -0.386 -3.909 1.00 0.00 C ATOM 91 O LYS A 8 0.057 0.161 -5.013 1.00 0.00 O ATOM 92 CB LYS A 8 -1.722 -1.933 -2.658 1.00 0.00 C ATOM 93 CG LYS A 8 -3.034 -1.176 -2.965 1.00 0.00 C ATOM 94 CD LYS A 8 -4.039 -1.224 -1.799 1.00 0.00 C ATOM 95 CE LYS A 8 -5.351 -0.485 -2.115 1.00 0.00 C ATOM 96 NZ LYS A 8 -6.268 -0.519 -0.960 1.00 0.00 N ATOM 0 H LYS A 8 0.455 -3.109 -2.555 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.166 -1.993 -4.727 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.949 -2.987 -2.501 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.303 -1.554 -1.725 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.802 -0.136 -3.196 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.496 -1.605 -3.854 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.261 -2.264 -1.559 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.583 -0.783 -0.913 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.135 0.549 -2.382 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.832 -0.943 -2.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.145 -0.014 -1.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.491 -1.507 -0.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.815 -0.060 -0.144 1.00 0.00 H new ATOM 109 N LEU A 9 0.490 0.176 -2.786 1.00 0.00 N ATOM 110 CA LEU A 9 1.132 1.506 -2.720 1.00 0.00 C ATOM 111 C LEU A 9 1.796 1.556 -1.317 1.00 0.00 C ATOM 112 O LEU A 9 1.089 1.494 -0.302 1.00 0.00 O ATOM 113 CB LEU A 9 0.054 2.607 -2.905 1.00 0.00 C ATOM 114 CG LEU A 9 0.500 4.094 -2.821 1.00 0.00 C ATOM 115 CD1 LEU A 9 1.527 4.477 -3.906 1.00 0.00 C ATOM 116 CD2 LEU A 9 -0.724 5.024 -2.904 1.00 0.00 C ATOM 0 H LEU A 9 0.454 -0.293 -1.881 1.00 0.00 H new ATOM 0 HA LEU A 9 1.873 1.673 -3.502 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.414 2.454 -3.877 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.717 2.448 -2.151 1.00 0.00 H new ATOM 0 HG LEU A 9 0.994 4.218 -1.857 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.799 5.527 -3.795 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.418 3.858 -3.799 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.091 4.318 -4.892 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.397 6.062 -2.844 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.242 4.861 -3.849 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.401 4.809 -2.078 1.00 0.00 H new ATOM 128 N ILE A 10 3.140 1.687 -1.246 1.00 0.00 N ATOM 129 CA ILE A 10 3.896 1.740 0.049 1.00 0.00 C ATOM 130 C ILE A 10 3.338 2.817 1.041 1.00 0.00 C ATOM 131 O ILE A 10 3.063 3.952 0.637 1.00 0.00 O ATOM 132 CB ILE A 10 5.447 1.871 -0.154 1.00 0.00 C ATOM 133 CG1 ILE A 10 5.903 3.139 -0.939 1.00 0.00 C ATOM 134 CG2 ILE A 10 6.058 0.581 -0.757 1.00 0.00 C ATOM 135 CD1 ILE A 10 7.344 3.585 -0.652 1.00 0.00 C ATOM 0 H ILE A 10 3.736 1.759 -2.070 1.00 0.00 H new ATOM 0 HA ILE A 10 3.727 0.772 0.522 1.00 0.00 H new ATOM 0 HB ILE A 10 5.844 2.007 0.852 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.803 2.945 -2.007 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.228 3.961 -0.700 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.133 0.712 -0.882 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.870 -0.258 -0.087 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.602 0.381 -1.726 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.574 4.473 -1.241 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.449 3.815 0.408 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.033 2.784 -0.919 1.00 0.00 H new ATOM 147 N CYS A 11 3.152 2.427 2.318 1.00 0.00 N ATOM 148 CA CYS A 11 2.588 3.329 3.350 1.00 0.00 C ATOM 149 C CYS A 11 3.622 3.646 4.463 1.00 0.00 C ATOM 150 O CYS A 11 3.678 2.980 5.502 1.00 0.00 O ATOM 151 CB CYS A 11 1.235 2.789 3.855 1.00 0.00 C ATOM 152 SG CYS A 11 1.387 1.258 4.789 1.00 0.00 S ATOM 0 H CYS A 11 3.383 1.495 2.662 1.00 0.00 H new ATOM 0 HA CYS A 11 2.370 4.299 2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.761 3.544 4.482 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.576 2.623 3.003 1.00 0.00 H new ATOM 157 N THR A 12 4.440 4.688 4.225 1.00 0.00 N ATOM 158 CA THR A 12 5.499 5.139 5.172 1.00 0.00 C ATOM 159 C THR A 12 4.963 6.047 6.324 1.00 0.00 C ATOM 160 O THR A 12 5.154 5.718 7.497 1.00 0.00 O ATOM 161 CB THR A 12 6.721 5.772 4.428 1.00 0.00 C ATOM 162 OG1 THR A 12 6.331 6.889 3.631 1.00 0.00 O ATOM 163 CG2 THR A 12 7.502 4.793 3.533 1.00 0.00 C ATOM 0 H THR A 12 4.392 5.247 3.373 1.00 0.00 H new ATOM 0 HA THR A 12 5.859 4.236 5.665 1.00 0.00 H new ATOM 0 HB THR A 12 7.385 6.084 5.234 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.118 7.261 3.182 1.00 0.00 H new ATOM 0 HG21 THR A 12 8.331 5.317 3.057 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.890 3.976 4.140 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.838 4.392 2.767 1.00 0.00 H new ATOM 171 N THR A 13 4.309 7.173 5.983 1.00 0.00 N ATOM 172 CA THR A 13 3.748 8.149 6.958 1.00 0.00 C ATOM 173 C THR A 13 2.216 7.966 7.206 1.00 0.00 C ATOM 174 O THR A 13 1.817 7.922 8.375 1.00 0.00 O ATOM 175 CB THR A 13 4.121 9.620 6.590 1.00 0.00 C ATOM 176 OG1 THR A 13 3.699 9.969 5.273 1.00 0.00 O ATOM 177 CG2 THR A 13 5.622 9.945 6.706 1.00 0.00 C ATOM 0 H THR A 13 4.149 7.441 5.012 1.00 0.00 H new ATOM 0 HA THR A 13 4.224 7.928 7.913 1.00 0.00 H new ATOM 0 HB THR A 13 3.587 10.211 7.334 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.950 10.897 5.084 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.791 10.986 6.432 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.951 9.781 7.732 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.187 9.297 6.036 1.00 0.00 H new ATOM 185 N ALA A 14 1.357 7.865 6.162 1.00 0.00 N ATOM 186 CA ALA A 14 -0.107 7.694 6.336 1.00 0.00 C ATOM 187 C ALA A 14 -0.469 6.226 6.662 1.00 0.00 C ATOM 188 O ALA A 14 -0.635 5.347 5.815 1.00 0.00 O ATOM 189 CB ALA A 14 -0.812 8.206 5.066 1.00 0.00 C ATOM 190 OXT ALA A 14 -0.567 6.012 8.013 1.00 0.00 O ATOM 0 H ALA A 14 1.654 7.899 5.187 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.451 8.279 7.189 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.890 8.088 5.176 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.575 9.260 4.918 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.470 7.633 4.204 1.00 0.00 H new TER 197 ALA A 14