USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 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 180:sc= 0.0471 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.983 7.171 -14.989 1.00 0.00 C HETATM 2 O ACE A 1 -3.179 7.381 -15.193 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.947 8.067 -15.575 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.359 8.516 -14.774 1.00 0.00 H new HETATM 0 H2 ACE A 1 -0.292 7.488 -16.226 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.431 8.853 -16.154 1.00 0.00 H new ATOM 7 N ILE A 2 -1.511 6.172 -14.258 1.00 0.00 N ATOM 8 CA ILE A 2 -2.408 5.219 -13.625 1.00 0.00 C ATOM 9 C ILE A 2 -1.636 4.423 -12.570 1.00 0.00 C ATOM 10 O ILE A 2 -0.825 3.563 -12.908 1.00 0.00 O ATOM 11 CB ILE A 2 -3.090 4.344 -14.677 1.00 0.00 C ATOM 12 CG1 ILE A 2 -3.504 2.995 -14.086 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.202 4.180 -15.913 1.00 0.00 C ATOM 14 CD1 ILE A 2 -4.838 2.526 -14.669 1.00 0.00 C ATOM 0 H ILE A 2 -0.520 6.001 -14.090 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.213 5.740 -13.107 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.002 4.847 -14.999 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.733 2.252 -14.291 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.586 3.079 -13.002 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.710 3.553 -16.646 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.001 5.159 -16.349 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.261 3.711 -15.625 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.108 1.565 -14.232 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.612 3.259 -14.442 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.745 2.420 -15.750 1.00 0.00 H new ATOM 25 N TRP A 3 -1.916 4.739 -11.314 1.00 0.00 N ATOM 26 CA TRP A 3 -1.258 4.064 -10.208 1.00 0.00 C ATOM 27 C TRP A 3 -2.114 4.266 -8.955 1.00 0.00 C ATOM 28 O TRP A 3 -2.013 5.297 -8.291 1.00 0.00 O ATOM 29 CB TRP A 3 0.178 4.561 -10.038 1.00 0.00 C ATOM 30 CG TRP A 3 0.999 4.544 -11.329 1.00 0.00 C ATOM 31 CD1 TRP A 3 1.655 3.512 -11.876 1.00 0.00 C ATOM 32 CD2 TRP A 3 1.226 5.658 -12.219 1.00 0.00 C ATOM 33 NE1 TRP A 3 2.286 3.877 -13.048 1.00 0.00 N ATOM 34 CE2 TRP A 3 2.017 5.224 -13.262 1.00 0.00 C ATOM 35 CE3 TRP A 3 0.778 6.988 -12.143 1.00 0.00 C ATOM 36 CZ2 TRP A 3 2.428 6.056 -14.310 1.00 0.00 C ATOM 37 CZ3 TRP A 3 1.198 7.808 -13.197 1.00 0.00 C ATOM 38 CH2 TRP A 3 1.995 7.386 -14.256 1.00 0.00 C ATOM 0 H TRP A 3 -2.590 5.453 -11.038 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.174 2.995 -10.404 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.156 5.578 -9.647 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.679 3.944 -9.292 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.686 2.519 -11.453 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.846 3.270 -13.647 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.159 7.349 -11.335 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.046 5.691 -15.117 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.881 8.840 -13.187 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.278 8.081 -15.033 1.00 0.00 H new ATOM 48 N GLY A 4 -2.936 3.266 -8.671 1.00 0.00 N ATOM 49 CA GLY A 4 -3.807 3.322 -7.510 1.00 0.00 C ATOM 50 C GLY A 4 -3.006 3.172 -6.215 1.00 0.00 C ATOM 51 O GLY A 4 -2.538 2.081 -5.893 1.00 0.00 O ATOM 0 H GLY A 4 -3.017 2.413 -9.225 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.346 4.269 -7.501 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.554 2.531 -7.573 1.00 0.00 H new ATOM 55 N CYS A 5 -2.872 4.284 -5.506 1.00 0.00 N ATOM 56 CA CYS A 5 -2.135 4.290 -4.255 1.00 0.00 C ATOM 57 C CYS A 5 -2.644 5.454 -3.403 1.00 0.00 C ATOM 58 O CYS A 5 -2.894 6.559 -3.886 1.00 0.00 O ATOM 59 CB CYS A 5 -0.626 4.370 -4.486 1.00 0.00 C ATOM 60 SG CYS A 5 0.024 3.191 -5.726 1.00 0.00 S ATOM 0 H CYS A 5 -3.262 5.187 -5.775 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.305 3.352 -3.727 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.374 5.383 -4.801 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.118 4.195 -3.538 1.00 0.00 H new HETATM 64 N B3S A 6 -2.797 5.180 -2.103 1.00 0.00 N HETATM 65 OD B3S A 6 -5.234 6.118 0.146 1.00 0.00 O HETATM 66 CG B3S A 6 -3.897 5.615 0.085 1.00 0.00 C HETATM 67 CB B3S A 6 -3.085 6.222 -1.086 1.00 0.00 C HETATM 68 CA B3S A 6 -1.760 6.848 -0.581 1.00 0.00 C HETATM 69 C B3S A 6 -0.724 5.864 -0.031 1.00 0.00 C HETATM 70 O B3S A 6 -0.296 6.038 1.109 1.00 0.00 O HETATM 0 HG3 B3S A 6 -3.925 4.531 -0.021 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -3.389 5.830 1.025 1.00 0.00 H new HETATM 0 HD B3S A 6 -5.705 5.704 0.899 1.00 0.00 H new HETATM 0 HB B3S A 6 -3.685 7.011 -1.540 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -1.306 7.402 -1.402 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -1.996 7.571 0.200 1.00 0.00 H new HETATM 0 H B3S A 6 -3.128 4.226 -1.963 1.00 0.00 H new ATOM 77 N GLY A 7 -0.339 4.884 -0.834 1.00 0.00 N ATOM 78 CA GLY A 7 0.652 3.910 -0.407 1.00 0.00 C ATOM 79 C GLY A 7 2.069 4.401 -0.710 1.00 0.00 C ATOM 80 O GLY A 7 2.735 3.874 -1.600 1.00 0.00 O ATOM 0 H GLY A 7 -0.695 4.743 -1.779 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.548 3.725 0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.476 2.961 -0.913 1.00 0.00 H new ATOM 84 N LYS A 8 2.487 5.405 0.046 1.00 0.00 N ATOM 85 CA LYS A 8 3.813 5.973 -0.131 1.00 0.00 C ATOM 86 C LYS A 8 4.840 5.096 0.590 1.00 0.00 C ATOM 87 O LYS A 8 5.574 5.576 1.453 1.00 0.00 O ATOM 88 CB LYS A 8 3.833 7.436 0.316 1.00 0.00 C ATOM 89 CG LYS A 8 4.001 8.373 -0.883 1.00 0.00 C ATOM 90 CD LYS A 8 5.435 8.333 -1.413 1.00 0.00 C ATOM 91 CE LYS A 8 5.549 9.083 -2.742 1.00 0.00 C ATOM 92 NZ LYS A 8 6.422 10.269 -2.595 1.00 0.00 N ATOM 0 H LYS A 8 1.931 5.840 0.782 1.00 0.00 H new ATOM 0 HA LYS A 8 4.085 5.982 -1.186 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.907 7.673 0.840 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.648 7.593 1.022 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.309 8.085 -1.674 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.745 9.392 -0.592 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.110 8.778 -0.681 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.748 7.298 -1.547 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.953 8.420 -3.507 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.559 9.392 -3.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.488 10.766 -3.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.021 10.909 -1.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.371 9.967 -2.296 1.00 0.00 H new ATOM 101 N LEU A 9 4.857 3.827 0.210 1.00 0.00 N ATOM 102 CA LEU A 9 5.781 2.879 0.809 1.00 0.00 C ATOM 103 C LEU A 9 5.830 1.611 -0.047 1.00 0.00 C ATOM 104 O LEU A 9 6.903 1.061 -0.285 1.00 0.00 O ATOM 105 CB LEU A 9 5.410 2.621 2.270 1.00 0.00 C ATOM 106 CG LEU A 9 6.051 1.392 2.918 1.00 0.00 C ATOM 107 CD1 LEU A 9 7.568 1.561 3.031 1.00 0.00 C ATOM 108 CD2 LEU A 9 5.407 1.085 4.271 1.00 0.00 C ATOM 0 H LEU A 9 4.246 3.433 -0.505 1.00 0.00 H new ATOM 0 HA LEU A 9 6.790 3.290 0.828 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.684 3.500 2.854 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.327 2.519 2.337 1.00 0.00 H new ATOM 0 HG LEU A 9 5.869 0.532 2.273 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.999 0.674 3.495 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.994 1.694 2.037 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.792 2.435 3.642 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.882 0.207 4.709 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.536 1.938 4.937 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.343 0.891 4.132 1.00 0.00 H new ATOM 119 N ILE A 10 4.654 1.186 -0.485 1.00 0.00 N ATOM 120 CA ILE A 10 4.550 -0.007 -1.309 1.00 0.00 C ATOM 121 C ILE A 10 3.169 -0.048 -1.965 1.00 0.00 C ATOM 122 O ILE A 10 2.155 -0.171 -1.280 1.00 0.00 O ATOM 123 CB ILE A 10 4.878 -1.256 -0.488 1.00 0.00 C ATOM 124 CG1 ILE A 10 5.680 -2.261 -1.316 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.608 -1.877 0.097 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.966 -1.628 -1.853 1.00 0.00 C ATOM 0 H ILE A 10 3.766 1.646 -0.285 1.00 0.00 H new ATOM 0 HA ILE A 10 5.286 0.020 -2.113 1.00 0.00 H new ATOM 0 HB ILE A 10 5.506 -0.958 0.352 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.926 -3.128 -0.703 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.073 -2.620 -2.147 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.869 -2.763 0.676 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.114 -1.153 0.745 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.934 -2.158 -0.712 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.517 -2.364 -2.438 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.716 -0.776 -2.485 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.582 -1.292 -1.019 1.00 0.00 H new ATOM 137 N CYS A 11 3.173 0.057 -3.286 1.00 0.00 N ATOM 138 CA CYS A 11 1.934 0.034 -4.043 1.00 0.00 C ATOM 139 C CYS A 11 1.653 -1.411 -4.460 1.00 0.00 C ATOM 140 O CYS A 11 0.961 -1.653 -5.447 1.00 0.00 O ATOM 141 CB CYS A 11 1.988 0.975 -5.248 1.00 0.00 C ATOM 142 SG CYS A 11 1.877 2.755 -4.837 1.00 0.00 S ATOM 0 H CYS A 11 4.016 0.158 -3.851 1.00 0.00 H new ATOM 0 HA CYS A 11 1.118 0.397 -3.419 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.918 0.798 -5.788 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.173 0.722 -5.926 1.00 0.00 H new ATOM 146 N THR A 12 2.205 -2.335 -3.686 1.00 0.00 N ATOM 147 CA THR A 12 2.023 -3.749 -3.963 1.00 0.00 C ATOM 148 C THR A 12 2.432 -4.587 -2.750 1.00 0.00 C ATOM 149 O THR A 12 3.201 -4.129 -1.906 1.00 0.00 O ATOM 150 CB THR A 12 2.810 -4.089 -5.230 1.00 0.00 C ATOM 151 OG1 THR A 12 2.004 -5.059 -5.891 1.00 0.00 O ATOM 152 CG2 THR A 12 4.113 -4.832 -4.928 1.00 0.00 C ATOM 0 H THR A 12 2.778 -2.131 -2.867 1.00 0.00 H new ATOM 0 HA THR A 12 0.974 -3.985 -4.143 1.00 0.00 H new ATOM 0 HB THR A 12 3.032 -3.172 -5.775 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.440 -5.334 -6.725 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.633 -5.049 -5.861 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.748 -4.211 -4.295 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.888 -5.765 -4.412 1.00 0.00 H new ATOM 160 N THR A 13 1.900 -5.800 -2.701 1.00 0.00 N ATOM 161 CA THR A 13 2.202 -6.705 -1.606 1.00 0.00 C ATOM 162 C THR A 13 1.850 -8.144 -1.991 1.00 0.00 C ATOM 163 O THR A 13 2.706 -8.891 -2.461 1.00 0.00 O ATOM 164 CB THR A 13 1.457 -6.209 -0.364 1.00 0.00 C ATOM 165 OG1 THR A 13 0.238 -5.680 -0.879 1.00 0.00 O ATOM 166 CG2 THR A 13 2.141 -5.005 0.286 1.00 0.00 C ATOM 0 H THR A 13 1.262 -6.176 -3.402 1.00 0.00 H new ATOM 0 HA THR A 13 3.269 -6.713 -1.382 1.00 0.00 H new ATOM 0 HB THR A 13 1.381 -7.019 0.362 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.308 -5.338 -0.141 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.573 -4.693 1.162 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.152 -5.280 0.588 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.187 -4.183 -0.428 1.00 0.00 H new ATOM 174 N ALA A 14 0.588 -8.487 -1.778 1.00 0.00 N ATOM 175 CA ALA A 14 0.113 -9.823 -2.097 1.00 0.00 C ATOM 176 C ALA A 14 -1.311 -9.734 -2.651 1.00 0.00 C ATOM 177 O ALA A 14 -1.679 -10.488 -3.551 1.00 0.00 O ATOM 178 CB ALA A 14 0.198 -10.707 -0.851 1.00 0.00 C ATOM 0 H ALA A 14 -0.120 -7.864 -1.389 1.00 0.00 H new ATOM 0 HA ALA A 14 0.739 -10.279 -2.864 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.158 -11.709 -1.091 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.233 -10.761 -0.513 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.420 -10.282 -0.060 1.00 0.00 H new TER 184 ALA A 14