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= -1.62! 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 14:sc= -0.7! USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.524 12.017 -8.257 1.00 0.00 C HETATM 2 O ACE A 1 3.333 11.576 -9.072 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.658 13.406 -7.735 1.00 0.00 C HETATM 0 H1 ACE A 1 1.763 13.976 -7.985 1.00 0.00 H new HETATM 0 H2 ACE A 1 2.780 13.378 -6.652 1.00 0.00 H new HETATM 0 H3 ACE A 1 3.529 13.882 -8.186 1.00 0.00 H new ATOM 7 N ILE A 2 1.494 11.336 -7.777 1.00 0.00 N ATOM 8 CA ILE A 2 1.240 9.968 -8.199 1.00 0.00 C ATOM 9 C ILE A 2 -0.180 9.569 -7.791 1.00 0.00 C ATOM 10 O ILE A 2 -0.509 9.559 -6.606 1.00 0.00 O ATOM 11 CB ILE A 2 2.322 9.031 -7.658 1.00 0.00 C ATOM 12 CG1 ILE A 2 1.791 7.603 -7.520 1.00 0.00 C ATOM 13 CG2 ILE A 2 2.897 9.559 -6.342 1.00 0.00 C ATOM 14 CD1 ILE A 2 2.870 6.580 -7.878 1.00 0.00 C ATOM 0 H ILE A 2 0.826 11.705 -7.100 1.00 0.00 H new ATOM 0 HA ILE A 2 1.295 9.887 -9.285 1.00 0.00 H new ATOM 0 HB ILE A 2 3.140 9.002 -8.378 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.450 7.435 -6.498 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.927 7.468 -8.170 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.664 8.874 -5.979 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.337 10.543 -6.506 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.100 9.637 -5.602 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.466 5.573 -7.772 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.191 6.735 -8.908 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.723 6.702 -7.210 1.00 0.00 H new ATOM 25 N TRP A 3 -0.982 9.250 -8.796 1.00 0.00 N ATOM 26 CA TRP A 3 -2.359 8.850 -8.556 1.00 0.00 C ATOM 27 C TRP A 3 -2.406 7.322 -8.504 1.00 0.00 C ATOM 28 O TRP A 3 -1.458 6.654 -8.916 1.00 0.00 O ATOM 29 CB TRP A 3 -3.293 9.441 -9.614 1.00 0.00 C ATOM 30 CG TRP A 3 -4.007 10.719 -9.170 1.00 0.00 C ATOM 31 CD1 TRP A 3 -5.324 10.963 -9.147 1.00 0.00 C ATOM 32 CD2 TRP A 3 -3.384 11.926 -8.683 1.00 0.00 C ATOM 33 NE1 TRP A 3 -5.595 12.234 -8.684 1.00 0.00 N ATOM 34 CE2 TRP A 3 -4.378 12.838 -8.392 1.00 0.00 C ATOM 35 CE3 TRP A 3 -2.026 12.237 -8.495 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -4.119 14.122 -7.895 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -1.785 13.525 -7.997 1.00 0.00 C ATOM 38 CH2 TRP A 3 -2.774 14.454 -7.699 1.00 0.00 C ATOM 0 H TRP A 3 -0.705 9.260 -9.778 1.00 0.00 H new ATOM 0 HA TRP A 3 -2.714 9.241 -7.602 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.717 9.653 -10.515 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.040 8.694 -9.882 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.079 10.254 -9.453 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.519 12.653 -8.576 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.232 11.539 -8.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.915 14.818 -7.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.758 13.816 -7.833 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.506 15.428 -7.318 1.00 0.00 H new ATOM 48 N GLY A 4 -3.516 6.813 -7.993 1.00 0.00 N ATOM 49 CA GLY A 4 -3.699 5.376 -7.881 1.00 0.00 C ATOM 50 C GLY A 4 -3.487 4.907 -6.439 1.00 0.00 C ATOM 51 O GLY A 4 -4.434 4.491 -5.773 1.00 0.00 O ATOM 0 H GLY A 4 -4.299 7.370 -7.651 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.702 5.107 -8.211 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.998 4.864 -8.541 1.00 0.00 H new ATOM 55 N CYS A 5 -2.240 4.988 -6.002 1.00 0.00 N ATOM 56 CA CYS A 5 -1.891 4.578 -4.652 1.00 0.00 C ATOM 57 C CYS A 5 -2.419 5.632 -3.678 1.00 0.00 C ATOM 58 O CYS A 5 -2.564 6.810 -4.004 1.00 0.00 O ATOM 59 CB CYS A 5 -0.385 4.359 -4.498 1.00 0.00 C ATOM 60 SG CYS A 5 0.126 2.609 -4.342 1.00 0.00 S ATOM 0 H CYS A 5 -1.458 5.332 -6.559 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.354 3.617 -4.430 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.121 4.795 -5.360 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.041 4.903 -3.618 1.00 0.00 H new HETATM 64 N B3S A 6 -2.706 5.177 -2.454 1.00 0.00 N HETATM 65 OD B3S A 6 -2.941 5.398 1.069 1.00 0.00 O HETATM 66 CG B3S A 6 -3.661 5.256 -0.159 1.00 0.00 C HETATM 67 CB B3S A 6 -3.036 6.071 -1.316 1.00 0.00 C HETATM 68 CA B3S A 6 -1.763 6.820 -0.847 1.00 0.00 C HETATM 69 C B3S A 6 -0.711 5.966 -0.132 1.00 0.00 C HETATM 70 O B3S A 6 -0.222 6.393 0.914 1.00 0.00 O HETATM 0 HG3 B3S A 6 -4.692 5.577 -0.010 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -3.692 4.203 -0.437 1.00 0.00 H new HETATM 0 HD B3S A 6 -3.377 4.866 1.767 1.00 0.00 H new HETATM 0 HB B3S A 6 -3.768 6.810 -1.641 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -1.297 7.284 -1.716 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -2.065 7.626 -0.178 1.00 0.00 H new HETATM 0 H B3S A 6 -2.901 4.178 -2.391 1.00 0.00 H new ATOM 77 N GLY A 7 -0.383 4.816 -0.699 1.00 0.00 N ATOM 78 CA GLY A 7 0.616 3.945 -0.103 1.00 0.00 C ATOM 79 C GLY A 7 2.023 4.325 -0.571 1.00 0.00 C ATOM 80 O GLY A 7 2.645 3.592 -1.338 1.00 0.00 O ATOM 0 H GLY A 7 -0.791 4.466 -1.566 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.560 4.011 0.984 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.407 2.909 -0.371 1.00 0.00 H new ATOM 84 N LYS A 8 2.483 5.471 -0.088 1.00 0.00 N ATOM 85 CA LYS A 8 3.805 5.955 -0.447 1.00 0.00 C ATOM 86 C LYS A 8 4.863 5.143 0.302 1.00 0.00 C ATOM 87 O LYS A 8 5.662 5.701 1.052 1.00 0.00 O ATOM 88 CB LYS A 8 3.904 7.464 -0.208 1.00 0.00 C ATOM 89 CG LYS A 8 3.751 8.238 -1.518 1.00 0.00 C ATOM 90 CD LYS A 8 2.293 8.643 -1.749 1.00 0.00 C ATOM 91 CE LYS A 8 2.138 9.405 -3.066 1.00 0.00 C ATOM 92 NZ LYS A 8 2.057 10.862 -2.815 1.00 0.00 N ATOM 0 H LYS A 8 1.964 6.077 0.548 1.00 0.00 H new ATOM 0 HA LYS A 8 3.988 5.810 -1.512 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.132 7.776 0.495 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.865 7.701 0.248 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.380 9.128 -1.494 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.098 7.625 -2.350 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.663 7.754 -1.763 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.949 9.265 -0.922 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.983 9.189 -3.720 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.240 9.069 -3.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.952 11.365 -3.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.237 11.065 -2.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.925 11.181 -2.340 1.00 0.00 H new ATOM 101 N LEU A 9 4.833 3.839 0.072 1.00 0.00 N ATOM 102 CA LEU A 9 5.780 2.943 0.716 1.00 0.00 C ATOM 103 C LEU A 9 5.758 1.589 0.005 1.00 0.00 C ATOM 104 O LEU A 9 6.807 0.997 -0.243 1.00 0.00 O ATOM 105 CB LEU A 9 5.498 2.855 2.217 1.00 0.00 C ATOM 106 CG LEU A 9 6.687 3.132 3.140 1.00 0.00 C ATOM 107 CD1 LEU A 9 7.909 2.314 2.720 1.00 0.00 C ATOM 108 CD2 LEU A 9 6.993 4.629 3.205 1.00 0.00 C ATOM 0 H LEU A 9 4.168 3.381 -0.551 1.00 0.00 H new ATOM 0 HA LEU A 9 6.794 3.333 0.628 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.703 3.561 2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.117 1.858 2.437 1.00 0.00 H new ATOM 0 HG LEU A 9 6.419 2.815 4.148 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.740 2.530 3.392 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.670 1.252 2.768 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.190 2.577 1.700 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.842 4.798 3.867 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.233 4.995 2.207 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.122 5.162 3.587 1.00 0.00 H new ATOM 119 N ILE A 10 4.551 1.137 -0.302 1.00 0.00 N ATOM 120 CA ILE A 10 4.379 -0.138 -0.979 1.00 0.00 C ATOM 121 C ILE A 10 3.118 -0.085 -1.844 1.00 0.00 C ATOM 122 O ILE A 10 2.004 -0.137 -1.327 1.00 0.00 O ATOM 123 CB ILE A 10 4.383 -1.286 0.032 1.00 0.00 C ATOM 124 CG1 ILE A 10 5.812 -1.651 0.442 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.615 -2.494 -0.507 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.655 -2.019 -0.781 1.00 0.00 C ATOM 0 H ILE A 10 3.683 1.630 -0.095 1.00 0.00 H new ATOM 0 HA ILE A 10 5.218 -0.330 -1.648 1.00 0.00 H new ATOM 0 HB ILE A 10 3.866 -0.951 0.931 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.270 -0.811 0.965 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.792 -2.488 1.140 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.633 -3.296 0.231 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.582 -2.209 -0.707 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.081 -2.840 -1.430 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.666 -2.274 -0.463 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.207 -2.874 -1.288 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.693 -1.171 -1.465 1.00 0.00 H new ATOM 137 N CYS A 11 3.337 0.020 -3.147 1.00 0.00 N ATOM 138 CA CYS A 11 2.233 0.081 -4.089 1.00 0.00 C ATOM 139 C CYS A 11 1.949 -1.337 -4.590 1.00 0.00 C ATOM 140 O CYS A 11 1.462 -1.519 -5.704 1.00 0.00 O ATOM 141 CB CYS A 11 2.523 1.046 -5.239 1.00 0.00 C ATOM 142 SG CYS A 11 2.147 2.801 -4.883 1.00 0.00 S ATOM 0 H CYS A 11 4.263 0.064 -3.572 1.00 0.00 H new ATOM 0 HA CYS A 11 1.347 0.472 -3.589 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.576 0.962 -5.508 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.946 0.735 -6.110 1.00 0.00 H new ATOM 146 N THR A 12 2.267 -2.304 -3.742 1.00 0.00 N ATOM 147 CA THR A 12 2.054 -3.700 -4.085 1.00 0.00 C ATOM 148 C THR A 12 2.114 -4.573 -2.830 1.00 0.00 C ATOM 149 O THR A 12 3.153 -4.659 -2.178 1.00 0.00 O ATOM 150 CB THR A 12 3.085 -4.090 -5.146 1.00 0.00 C ATOM 151 OG1 THR A 12 2.421 -5.076 -5.930 1.00 0.00 O ATOM 152 CG2 THR A 12 4.285 -4.831 -4.552 1.00 0.00 C ATOM 0 H THR A 12 2.671 -2.148 -2.818 1.00 0.00 H new ATOM 0 HA THR A 12 1.060 -3.856 -4.504 1.00 0.00 H new ATOM 0 HB THR A 12 3.431 -3.194 -5.662 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.018 -5.383 -6.644 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.986 -5.085 -5.347 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.781 -4.193 -3.821 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.944 -5.744 -4.064 1.00 0.00 H new ATOM 160 N THR A 13 0.985 -5.198 -2.529 1.00 0.00 N ATOM 161 CA THR A 13 0.897 -6.061 -1.363 1.00 0.00 C ATOM 162 C THR A 13 -0.358 -6.934 -1.440 1.00 0.00 C ATOM 163 O THR A 13 -1.460 -6.471 -1.147 1.00 0.00 O ATOM 164 CB THR A 13 0.946 -5.177 -0.115 1.00 0.00 C ATOM 165 OG1 THR A 13 2.339 -5.007 0.135 1.00 0.00 O ATOM 166 CG2 THR A 13 0.428 -5.896 1.133 1.00 0.00 C ATOM 0 H THR A 13 0.124 -5.124 -3.072 1.00 0.00 H new ATOM 0 HA THR A 13 1.736 -6.755 -1.320 1.00 0.00 H new ATOM 0 HB THR A 13 0.357 -4.276 -0.285 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.850 -5.298 -0.649 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.485 -5.224 1.990 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.608 -6.197 0.976 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.038 -6.779 1.324 1.00 0.00 H new ATOM 174 N ALA A 14 -0.149 -8.181 -1.835 1.00 0.00 N ATOM 175 CA ALA A 14 -1.249 -9.123 -1.955 1.00 0.00 C ATOM 176 C ALA A 14 -0.900 -10.406 -1.199 1.00 0.00 C ATOM 177 O ALA A 14 -1.777 -11.049 -0.624 1.00 0.00 O ATOM 178 CB ALA A 14 -1.544 -9.379 -3.434 1.00 0.00 C ATOM 0 H ALA A 14 0.766 -8.561 -2.076 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.155 -8.714 -1.509 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.369 -10.086 -3.523 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.815 -8.441 -3.919 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.658 -9.793 -3.915 1.00 0.00 H new TER 184 ALA A 14