USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=4 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+ 151:sc= -1.11 (180deg=-2.43!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0442 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.636 4.522 -11.037 1.00 0.00 C HETATM 2 O ACE A 1 -9.238 3.719 -11.748 1.00 0.00 O HETATM 3 CH3 ACE A 1 -8.273 5.870 -11.558 1.00 0.00 C HETATM 0 H1 ACE A 1 -8.742 6.637 -10.942 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.190 5.992 -11.528 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.621 5.968 -12.586 1.00 0.00 H new ATOM 7 N ILE A 2 -8.262 4.285 -9.788 1.00 0.00 N ATOM 8 CA ILE A 2 -8.550 3.012 -9.149 1.00 0.00 C ATOM 9 C ILE A 2 -8.346 3.146 -7.639 1.00 0.00 C ATOM 10 O ILE A 2 -7.213 3.159 -7.160 1.00 0.00 O ATOM 11 CB ILE A 2 -7.721 1.894 -9.784 1.00 0.00 C ATOM 12 CG1 ILE A 2 -7.548 0.721 -8.817 1.00 0.00 C ATOM 13 CG2 ILE A 2 -6.376 2.426 -10.286 1.00 0.00 C ATOM 14 CD1 ILE A 2 -8.879 0.005 -8.581 1.00 0.00 C ATOM 0 H ILE A 2 -7.762 4.953 -9.201 1.00 0.00 H new ATOM 0 HA ILE A 2 -9.592 2.734 -9.307 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.263 1.518 -10.652 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.819 0.018 -9.219 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.152 1.083 -7.868 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.806 1.611 -10.733 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.547 3.201 -11.033 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.816 2.845 -9.450 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.728 -0.825 -7.890 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -9.598 0.705 -8.156 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -9.260 -0.376 -9.528 1.00 0.00 H new ATOM 25 N TRP A 3 -9.461 3.243 -6.930 1.00 0.00 N ATOM 26 CA TRP A 3 -9.419 3.377 -5.483 1.00 0.00 C ATOM 27 C TRP A 3 -8.825 2.090 -4.907 1.00 0.00 C ATOM 28 O TRP A 3 -9.225 0.991 -5.292 1.00 0.00 O ATOM 29 CB TRP A 3 -10.806 3.699 -4.922 1.00 0.00 C ATOM 30 CG TRP A 3 -11.117 5.195 -4.857 1.00 0.00 C ATOM 31 CD1 TRP A 3 -10.607 6.108 -4.019 1.00 0.00 C ATOM 32 CD2 TRP A 3 -12.038 5.920 -5.700 1.00 0.00 C ATOM 33 NE1 TRP A 3 -11.129 7.363 -4.259 1.00 0.00 N ATOM 34 CE2 TRP A 3 -12.026 7.244 -5.314 1.00 0.00 C ATOM 35 CE3 TRP A 3 -12.852 5.470 -6.753 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -12.809 8.229 -5.928 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -13.630 6.466 -7.357 1.00 0.00 C ATOM 38 CH2 TRP A 3 -13.630 7.804 -6.981 1.00 0.00 C ATOM 0 H TRP A 3 -10.399 3.232 -7.330 1.00 0.00 H new ATOM 0 HA TRP A 3 -8.785 4.214 -5.191 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -11.559 3.208 -5.538 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -10.889 3.277 -3.920 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -9.879 5.889 -3.252 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -10.899 8.220 -3.755 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -12.876 4.438 -7.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -12.782 9.260 -5.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -14.275 6.174 -8.172 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -14.260 8.513 -7.498 1.00 0.00 H new ATOM 48 N GLY A 4 -7.881 2.268 -3.995 1.00 0.00 N ATOM 49 CA GLY A 4 -7.228 1.134 -3.362 1.00 0.00 C ATOM 50 C GLY A 4 -5.899 1.550 -2.731 1.00 0.00 C ATOM 51 O GLY A 4 -5.761 1.551 -1.508 1.00 0.00 O ATOM 0 H GLY A 4 -7.552 3.180 -3.679 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.882 0.713 -2.598 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.055 0.351 -4.100 1.00 0.00 H new ATOM 55 N CYS A 5 -4.952 1.892 -3.592 1.00 0.00 N ATOM 56 CA CYS A 5 -3.637 2.308 -3.135 1.00 0.00 C ATOM 57 C CYS A 5 -3.083 3.328 -4.130 1.00 0.00 C ATOM 58 O CYS A 5 -3.220 3.198 -5.346 1.00 0.00 O ATOM 59 CB CYS A 5 -2.696 1.115 -2.955 1.00 0.00 C ATOM 60 SG CYS A 5 -1.123 1.499 -2.103 1.00 0.00 S ATOM 0 H CYS A 5 -5.070 1.889 -4.605 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.721 2.771 -2.152 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.218 0.341 -2.393 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.469 0.698 -3.936 1.00 0.00 H new HETATM 64 N B3S A 6 -2.442 4.365 -3.579 1.00 0.00 N HETATM 65 OD B3S A 6 -3.618 6.876 -4.385 1.00 0.00 O HETATM 66 CG B3S A 6 -2.620 6.248 -5.194 1.00 0.00 C HETATM 67 CB B3S A 6 -1.665 5.350 -4.373 1.00 0.00 C HETATM 68 CA B3S A 6 -0.770 6.196 -3.434 1.00 0.00 C HETATM 69 C B3S A 6 0.267 5.417 -2.619 1.00 0.00 C HETATM 70 O B3S A 6 1.421 5.356 -3.042 1.00 0.00 O HETATM 0 HG3 B3S A 6 -2.040 7.014 -5.708 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -3.106 5.647 -5.963 1.00 0.00 H new HETATM 0 HD B3S A 6 -4.194 7.433 -4.950 1.00 0.00 H new HETATM 0 HB B3S A 6 -1.020 4.819 -5.073 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -0.247 6.940 -4.035 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -1.414 6.740 -2.742 1.00 0.00 H new ATOM 77 N GLY A 7 -0.153 4.840 -1.503 1.00 0.00 N ATOM 78 CA GLY A 7 0.754 4.067 -0.673 1.00 0.00 C ATOM 79 C GLY A 7 2.183 4.601 -0.777 1.00 0.00 C ATOM 80 O GLY A 7 2.946 4.180 -1.646 1.00 0.00 O ATOM 0 H GLY A 7 -1.110 4.893 -1.154 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.423 4.104 0.365 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.730 3.021 -0.979 1.00 0.00 H new ATOM 84 N LYS A 8 2.504 5.521 0.122 1.00 0.00 N ATOM 85 CA LYS A 8 3.829 6.117 0.141 1.00 0.00 C ATOM 86 C LYS A 8 4.816 5.135 0.777 1.00 0.00 C ATOM 87 O LYS A 8 5.509 5.479 1.734 1.00 0.00 O ATOM 88 CB LYS A 8 3.792 7.483 0.829 1.00 0.00 C ATOM 89 CG LYS A 8 3.729 8.614 -0.200 1.00 0.00 C ATOM 90 CD LYS A 8 5.091 8.828 -0.864 1.00 0.00 C ATOM 91 CE LYS A 8 5.945 9.807 -0.057 1.00 0.00 C ATOM 92 NZ LYS A 8 6.447 9.163 1.177 1.00 0.00 N ATOM 0 H LYS A 8 1.870 5.868 0.842 1.00 0.00 H new ATOM 0 HA LYS A 8 4.176 6.306 -0.875 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.926 7.538 1.489 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.677 7.604 1.454 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.983 8.378 -0.959 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.409 9.535 0.286 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.611 7.874 -0.953 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.951 9.210 -1.875 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.784 10.151 -0.662 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.355 10.687 0.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.355 9.592 1.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.758 9.297 1.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.582 8.146 1.007 1.00 0.00 H new ATOM 101 N LEU A 9 4.848 3.935 0.218 1.00 0.00 N ATOM 102 CA LEU A 9 5.739 2.901 0.719 1.00 0.00 C ATOM 103 C LEU A 9 5.801 1.754 -0.291 1.00 0.00 C ATOM 104 O LEU A 9 6.809 1.576 -0.973 1.00 0.00 O ATOM 105 CB LEU A 9 5.317 2.462 2.122 1.00 0.00 C ATOM 106 CG LEU A 9 6.012 1.217 2.674 1.00 0.00 C ATOM 107 CD1 LEU A 9 6.973 1.581 3.807 1.00 0.00 C ATOM 108 CD2 LEU A 9 4.989 0.164 3.107 1.00 0.00 C ATOM 0 H LEU A 9 4.272 3.655 -0.576 1.00 0.00 H new ATOM 0 HA LEU A 9 6.752 3.290 0.824 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.497 3.289 2.809 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.242 2.281 2.116 1.00 0.00 H new ATOM 0 HG LEU A 9 6.609 0.778 1.875 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.454 0.677 4.181 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.733 2.268 3.433 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.419 2.058 4.615 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.510 -0.711 3.496 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.347 0.579 3.884 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.381 -0.126 2.250 1.00 0.00 H new ATOM 119 N ILE A 10 4.709 1.005 -0.356 1.00 0.00 N ATOM 120 CA ILE A 10 4.626 -0.119 -1.272 1.00 0.00 C ATOM 121 C ILE A 10 3.165 -0.346 -1.663 1.00 0.00 C ATOM 122 O ILE A 10 2.379 -0.863 -0.869 1.00 0.00 O ATOM 123 CB ILE A 10 5.301 -1.353 -0.667 1.00 0.00 C ATOM 124 CG1 ILE A 10 6.820 -1.285 -0.834 1.00 0.00 C ATOM 125 CG2 ILE A 10 4.716 -2.640 -1.254 1.00 0.00 C ATOM 126 CD1 ILE A 10 7.203 -1.119 -2.306 1.00 0.00 C ATOM 0 H ILE A 10 3.875 1.155 0.211 1.00 0.00 H new ATOM 0 HA ILE A 10 5.172 0.096 -2.191 1.00 0.00 H new ATOM 0 HB ILE A 10 5.096 -1.365 0.403 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.216 -0.451 -0.255 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.274 -2.193 -0.437 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.212 -3.502 -0.808 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.648 -2.685 -1.040 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.870 -2.651 -2.333 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.288 -1.073 -2.397 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.826 -1.967 -2.878 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.768 -0.198 -2.694 1.00 0.00 H new ATOM 137 N CYS A 11 2.844 0.049 -2.886 1.00 0.00 N ATOM 138 CA CYS A 11 1.491 -0.105 -3.391 1.00 0.00 C ATOM 139 C CYS A 11 1.410 -1.431 -4.151 1.00 0.00 C ATOM 140 O CYS A 11 0.613 -1.572 -5.078 1.00 0.00 O ATOM 141 CB CYS A 11 1.075 1.080 -4.266 1.00 0.00 C ATOM 142 SG CYS A 11 0.108 2.370 -3.400 1.00 0.00 S ATOM 0 H CYS A 11 3.498 0.476 -3.542 1.00 0.00 H new ATOM 0 HA CYS A 11 0.789 -0.121 -2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.972 1.537 -4.684 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.487 0.706 -5.104 1.00 0.00 H new ATOM 146 N THR A 12 2.245 -2.369 -3.730 1.00 0.00 N ATOM 147 CA THR A 12 2.278 -3.678 -4.359 1.00 0.00 C ATOM 148 C THR A 12 2.694 -4.747 -3.346 1.00 0.00 C ATOM 149 O THR A 12 3.111 -4.425 -2.235 1.00 0.00 O ATOM 150 CB THR A 12 3.207 -3.597 -5.573 1.00 0.00 C ATOM 151 OG1 THR A 12 2.539 -4.361 -6.573 1.00 0.00 O ATOM 152 CG2 THR A 12 4.525 -4.343 -5.352 1.00 0.00 C ATOM 0 H THR A 12 2.904 -2.249 -2.961 1.00 0.00 H new ATOM 0 HA THR A 12 1.289 -3.973 -4.708 1.00 0.00 H new ATOM 0 HB THR A 12 3.415 -2.552 -5.802 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.072 -4.360 -7.396 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.147 -4.254 -6.243 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.049 -3.911 -4.499 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.319 -5.395 -5.157 1.00 0.00 H new ATOM 160 N THR A 13 2.566 -5.997 -3.766 1.00 0.00 N ATOM 161 CA THR A 13 2.923 -7.115 -2.909 1.00 0.00 C ATOM 162 C THR A 13 3.102 -8.387 -3.738 1.00 0.00 C ATOM 163 O THR A 13 4.219 -8.729 -4.124 1.00 0.00 O ATOM 164 CB THR A 13 1.850 -7.242 -1.826 1.00 0.00 C ATOM 165 OG1 THR A 13 0.644 -6.865 -2.485 1.00 0.00 O ATOM 166 CG2 THR A 13 2.010 -6.200 -0.717 1.00 0.00 C ATOM 0 H THR A 13 2.220 -6.260 -4.689 1.00 0.00 H new ATOM 0 HA THR A 13 3.882 -6.947 -2.419 1.00 0.00 H new ATOM 0 HB THR A 13 1.889 -8.242 -1.393 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.104 -6.921 -1.855 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.223 -6.335 0.025 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.983 -6.322 -0.241 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.938 -5.200 -1.144 1.00 0.00 H new ATOM 174 N ALA A 14 1.985 -9.054 -3.990 1.00 0.00 N ATOM 175 CA ALA A 14 2.004 -10.281 -4.767 1.00 0.00 C ATOM 176 C ALA A 14 1.949 -9.937 -6.257 1.00 0.00 C ATOM 177 O ALA A 14 0.939 -10.181 -6.917 1.00 0.00 O ATOM 178 CB ALA A 14 0.845 -11.179 -4.332 1.00 0.00 C ATOM 0 H ALA A 14 1.060 -8.767 -3.669 1.00 0.00 H new ATOM 0 HA ALA A 14 2.927 -10.833 -4.590 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.859 -12.100 -4.915 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.948 -11.418 -3.274 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.099 -10.660 -4.497 1.00 0.00 H new TER 184 ALA A 14