USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 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 6 B3S H2 : A 6 B3S N : A 5 CYS C :(H bumps) USER MOD NoAdj-H: A 6 B3S H : A 6 B3S N : A 5 CYS C :(H bumps) USER MOD Single : A 6 B3S OD : 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 9:sc= 0.92 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.613 16.447 -9.807 1.00 0.00 C HETATM 2 O ACE A 1 -0.665 16.396 -11.035 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.747 17.751 -9.098 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.609 17.716 -8.432 1.00 0.00 H new HETATM 0 H2 ACE A 1 0.154 17.943 -8.516 1.00 0.00 H new HETATM 0 H3 ACE A 1 -0.885 18.549 -9.827 1.00 0.00 H new ATOM 7 N ILE A 2 -0.441 15.396 -9.020 1.00 0.00 N ATOM 8 CA ILE A 2 -0.295 14.061 -9.574 1.00 0.00 C ATOM 9 C ILE A 2 -0.483 13.028 -8.461 1.00 0.00 C ATOM 10 O ILE A 2 0.047 13.189 -7.364 1.00 0.00 O ATOM 11 CB ILE A 2 1.036 13.930 -10.316 1.00 0.00 C ATOM 12 CG1 ILE A 2 1.507 12.474 -10.346 1.00 0.00 C ATOM 13 CG2 ILE A 2 2.092 14.861 -9.714 1.00 0.00 C ATOM 14 CD1 ILE A 2 2.105 12.062 -9.000 1.00 0.00 C ATOM 0 H ILE A 2 -0.399 15.442 -8.002 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.068 13.872 -10.319 1.00 0.00 H new ATOM 0 HB ILE A 2 0.883 14.240 -11.350 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.668 11.822 -10.590 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.250 12.345 -11.133 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.029 14.749 -10.259 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.751 15.894 -9.787 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.249 14.604 -8.666 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.431 11.023 -9.050 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.958 12.700 -8.770 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.352 12.169 -8.219 1.00 0.00 H new ATOM 25 N TRP A 3 -1.241 11.989 -8.784 1.00 0.00 N ATOM 26 CA TRP A 3 -1.507 10.930 -7.825 1.00 0.00 C ATOM 27 C TRP A 3 -1.469 9.596 -8.573 1.00 0.00 C ATOM 28 O TRP A 3 -1.827 9.527 -9.747 1.00 0.00 O ATOM 29 CB TRP A 3 -2.830 11.170 -7.096 1.00 0.00 C ATOM 30 CG TRP A 3 -4.053 10.613 -7.826 1.00 0.00 C ATOM 31 CD1 TRP A 3 -4.683 9.450 -7.614 1.00 0.00 C ATOM 32 CD2 TRP A 3 -4.773 11.248 -8.905 1.00 0.00 C ATOM 33 NE1 TRP A 3 -5.752 9.289 -8.471 1.00 0.00 N ATOM 34 CE2 TRP A 3 -5.808 10.417 -9.282 1.00 0.00 C ATOM 35 CE3 TRP A 3 -4.557 12.483 -9.540 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -6.709 10.731 -10.306 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -5.465 12.782 -10.562 1.00 0.00 C ATOM 38 CH2 TRP A 3 -6.513 11.957 -10.954 1.00 0.00 C ATOM 0 H TRP A 3 -1.679 11.859 -9.696 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.745 10.914 -7.046 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.774 10.719 -6.105 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.964 12.242 -6.951 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.391 8.728 -6.866 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.385 8.490 -8.504 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.754 13.149 -9.261 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -7.512 10.064 -10.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -5.343 13.720 -11.083 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.172 12.260 -11.754 1.00 0.00 H new ATOM 48 N GLY A 4 -1.031 8.568 -7.860 1.00 0.00 N ATOM 49 CA GLY A 4 -0.942 7.239 -8.442 1.00 0.00 C ATOM 50 C GLY A 4 -1.485 6.181 -7.478 1.00 0.00 C ATOM 51 O GLY A 4 -2.372 5.408 -7.836 1.00 0.00 O ATOM 0 H GLY A 4 -0.734 8.628 -6.886 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.504 7.208 -9.375 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.096 7.014 -8.687 1.00 0.00 H new ATOM 55 N CYS A 5 -0.929 6.182 -6.276 1.00 0.00 N ATOM 56 CA CYS A 5 -1.347 5.233 -5.258 1.00 0.00 C ATOM 57 C CYS A 5 -2.052 6.004 -4.140 1.00 0.00 C ATOM 58 O CYS A 5 -2.173 7.229 -4.166 1.00 0.00 O ATOM 59 CB CYS A 5 -0.166 4.415 -4.730 1.00 0.00 C ATOM 60 SG CYS A 5 0.026 2.763 -5.493 1.00 0.00 S ATOM 0 H CYS A 5 -0.193 6.825 -5.984 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.040 4.512 -5.692 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.751 4.982 -4.890 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.281 4.291 -3.653 1.00 0.00 H new HETATM 64 N B3S A 6 -2.522 5.249 -3.142 1.00 0.00 N HETATM 65 OD B3S A 6 -5.026 7.015 -0.969 1.00 0.00 O HETATM 66 CG B3S A 6 -4.532 6.241 -2.065 1.00 0.00 C HETATM 67 CB B3S A 6 -3.054 5.819 -1.880 1.00 0.00 C HETATM 68 CA B3S A 6 -2.908 4.788 -0.732 1.00 0.00 C HETATM 69 C B3S A 6 -1.772 5.053 0.261 1.00 0.00 C HETATM 70 O B3S A 6 -2.062 5.361 1.416 1.00 0.00 O HETATM 0 HG3 B3S A 6 -4.628 6.818 -2.985 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -5.148 5.350 -2.182 1.00 0.00 H new HETATM 0 HD B3S A 6 -5.961 7.257 -1.135 1.00 0.00 H new HETATM 0 HB B3S A 6 -2.480 6.708 -1.617 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -3.847 4.752 -0.180 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -2.759 3.802 -1.171 1.00 0.00 H new ATOM 77 N GLY A 7 -0.534 4.945 -0.198 1.00 0.00 N ATOM 78 CA GLY A 7 0.608 5.193 0.665 1.00 0.00 C ATOM 79 C GLY A 7 1.922 4.932 -0.075 1.00 0.00 C ATOM 80 O GLY A 7 2.174 3.814 -0.523 1.00 0.00 O ATOM 0 H GLY A 7 -0.297 4.689 -1.156 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.584 6.224 1.018 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.549 4.553 1.545 1.00 0.00 H new ATOM 84 N LYS A 8 2.724 5.981 -0.181 1.00 0.00 N ATOM 85 CA LYS A 8 4.005 5.879 -0.859 1.00 0.00 C ATOM 86 C LYS A 8 4.950 5.012 -0.025 1.00 0.00 C ATOM 87 O LYS A 8 5.977 5.492 0.456 1.00 0.00 O ATOM 88 CB LYS A 8 4.559 7.270 -1.170 1.00 0.00 C ATOM 89 CG LYS A 8 4.129 7.733 -2.564 1.00 0.00 C ATOM 90 CD LYS A 8 3.769 9.220 -2.560 1.00 0.00 C ATOM 91 CE LYS A 8 2.355 9.443 -3.100 1.00 0.00 C ATOM 92 NZ LYS A 8 2.323 10.618 -4.001 1.00 0.00 N ATOM 0 H LYS A 8 2.511 6.906 0.192 1.00 0.00 H new ATOM 0 HA LYS A 8 3.888 5.386 -1.824 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.207 7.981 -0.422 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.647 7.254 -1.108 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.934 7.552 -3.276 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.272 7.148 -2.897 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.841 9.613 -1.546 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.486 9.773 -3.167 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.021 8.556 -3.638 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.663 9.594 -2.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.356 10.755 -4.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.622 11.465 -3.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.969 10.460 -4.801 1.00 0.00 H new ATOM 101 N LEU A 9 4.571 3.751 0.123 1.00 0.00 N ATOM 102 CA LEU A 9 5.373 2.814 0.891 1.00 0.00 C ATOM 103 C LEU A 9 5.533 1.516 0.096 1.00 0.00 C ATOM 104 O LEU A 9 6.631 0.969 0.008 1.00 0.00 O ATOM 105 CB LEU A 9 4.773 2.612 2.283 1.00 0.00 C ATOM 106 CG LEU A 9 5.698 2.922 3.463 1.00 0.00 C ATOM 107 CD1 LEU A 9 5.517 4.366 3.936 1.00 0.00 C ATOM 108 CD2 LEU A 9 5.494 1.917 4.599 1.00 0.00 C ATOM 0 H LEU A 9 3.719 3.356 -0.276 1.00 0.00 H new ATOM 0 HA LEU A 9 6.374 3.214 1.055 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.885 3.238 2.369 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.443 1.577 2.368 1.00 0.00 H new ATOM 0 HG LEU A 9 6.729 2.820 3.125 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.185 4.561 4.775 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.752 5.049 3.119 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.485 4.519 4.251 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.163 2.160 5.424 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.461 1.962 4.944 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.712 0.912 4.239 1.00 0.00 H new ATOM 119 N ILE A 10 4.421 1.061 -0.463 1.00 0.00 N ATOM 120 CA ILE A 10 4.424 -0.162 -1.247 1.00 0.00 C ATOM 121 C ILE A 10 3.131 -0.245 -2.060 1.00 0.00 C ATOM 122 O ILE A 10 2.046 -0.368 -1.495 1.00 0.00 O ATOM 123 CB ILE A 10 4.664 -1.376 -0.347 1.00 0.00 C ATOM 124 CG1 ILE A 10 5.565 -2.401 -1.036 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.338 -1.991 0.107 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.901 -1.773 -1.441 1.00 0.00 C ATOM 0 H ILE A 10 3.512 1.518 -0.388 1.00 0.00 H new ATOM 0 HA ILE A 10 5.249 -0.155 -1.959 1.00 0.00 H new ATOM 0 HB ILE A 10 5.187 -1.040 0.548 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.743 -3.242 -0.366 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.063 -2.797 -1.919 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.536 -2.852 0.745 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.765 -1.250 0.665 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.767 -2.310 -0.765 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.523 -2.524 -1.929 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.721 -0.947 -2.130 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.412 -1.400 -0.553 1.00 0.00 H new ATOM 137 N CYS A 11 3.290 -0.174 -3.373 1.00 0.00 N ATOM 138 CA CYS A 11 2.148 -0.240 -4.270 1.00 0.00 C ATOM 139 C CYS A 11 1.948 -1.698 -4.688 1.00 0.00 C ATOM 140 O CYS A 11 1.392 -1.972 -5.751 1.00 0.00 O ATOM 141 CB CYS A 11 2.324 0.682 -5.478 1.00 0.00 C ATOM 142 SG CYS A 11 2.073 2.460 -5.131 1.00 0.00 S ATOM 0 H CYS A 11 4.192 -0.071 -3.838 1.00 0.00 H new ATOM 0 HA CYS A 11 1.256 0.113 -3.753 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.328 0.543 -5.880 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.624 0.376 -6.256 1.00 0.00 H new ATOM 146 N THR A 12 2.414 -2.595 -3.831 1.00 0.00 N ATOM 147 CA THR A 12 2.293 -4.018 -4.098 1.00 0.00 C ATOM 148 C THR A 12 2.561 -4.825 -2.826 1.00 0.00 C ATOM 149 O THR A 12 3.393 -4.439 -2.006 1.00 0.00 O ATOM 150 CB THR A 12 3.241 -4.365 -5.248 1.00 0.00 C ATOM 151 OG1 THR A 12 2.596 -5.446 -5.916 1.00 0.00 O ATOM 152 CG2 THR A 12 4.561 -4.964 -4.759 1.00 0.00 C ATOM 0 H THR A 12 2.876 -2.364 -2.951 1.00 0.00 H new ATOM 0 HA THR A 12 1.279 -4.278 -4.402 1.00 0.00 H new ATOM 0 HB THR A 12 3.444 -3.468 -5.833 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.142 -5.733 -6.677 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.196 -5.192 -5.615 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.068 -4.248 -4.111 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.361 -5.879 -4.202 1.00 0.00 H new ATOM 160 N THR A 13 1.841 -5.929 -2.701 1.00 0.00 N ATOM 161 CA THR A 13 1.990 -6.793 -1.542 1.00 0.00 C ATOM 162 C THR A 13 1.341 -8.154 -1.804 1.00 0.00 C ATOM 163 O THR A 13 0.118 -8.256 -1.889 1.00 0.00 O ATOM 164 CB THR A 13 1.405 -6.064 -0.330 1.00 0.00 C ATOM 165 OG1 THR A 13 2.467 -5.223 0.114 1.00 0.00 O ATOM 166 CG2 THR A 13 1.153 -7.002 0.852 1.00 0.00 C ATOM 0 H THR A 13 1.152 -6.246 -3.383 1.00 0.00 H new ATOM 0 HA THR A 13 3.040 -7.003 -1.338 1.00 0.00 H new ATOM 0 HB THR A 13 0.471 -5.579 -0.614 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.194 -5.239 -0.543 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.738 -6.434 1.685 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.449 -7.779 0.556 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.093 -7.462 1.158 1.00 0.00 H new ATOM 174 N ALA A 14 2.190 -9.164 -1.924 1.00 0.00 N ATOM 175 CA ALA A 14 1.714 -10.515 -2.174 1.00 0.00 C ATOM 176 C ALA A 14 1.628 -11.274 -0.849 1.00 0.00 C ATOM 177 O ALA A 14 2.253 -12.321 -0.688 1.00 0.00 O ATOM 178 CB ALA A 14 2.636 -11.202 -3.182 1.00 0.00 C ATOM 0 H ALA A 14 3.204 -9.075 -1.853 1.00 0.00 H new ATOM 0 HA ALA A 14 0.714 -10.496 -2.608 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.280 -12.215 -3.370 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.638 -10.639 -4.115 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.648 -11.242 -2.780 1.00 0.00 H new TER 184 ALA A 14