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= -0.107 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 6:sc= 0.834 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -6.759 3.224 5.513 1.00 0.00 C HETATM 2 O ACE A 1 -5.677 3.363 6.082 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.493 4.408 4.983 1.00 0.00 C HETATM 0 H1 ACE A 1 -7.627 4.301 3.906 1.00 0.00 H new HETATM 0 H2 ACE A 1 -8.468 4.477 5.465 1.00 0.00 H new HETATM 0 H3 ACE A 1 -6.922 5.313 5.190 1.00 0.00 H new ATOM 7 N ILE A 2 -7.361 2.060 5.320 1.00 0.00 N ATOM 8 CA ILE A 2 -6.761 0.821 5.784 1.00 0.00 C ATOM 9 C ILE A 2 -6.927 -0.255 4.710 1.00 0.00 C ATOM 10 O ILE A 2 -7.564 -1.280 4.947 1.00 0.00 O ATOM 11 CB ILE A 2 -7.334 0.424 7.146 1.00 0.00 C ATOM 12 CG1 ILE A 2 -8.862 0.347 7.095 1.00 0.00 C ATOM 13 CG2 ILE A 2 -6.844 1.370 8.244 1.00 0.00 C ATOM 14 CD1 ILE A 2 -9.481 1.745 7.055 1.00 0.00 C ATOM 0 H ILE A 2 -8.259 1.949 4.848 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.690 0.953 5.941 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.969 -0.573 7.394 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.172 -0.217 6.215 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.232 -0.193 7.967 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.266 1.065 9.202 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.756 1.332 8.298 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.160 2.388 8.015 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -10.567 1.661 7.019 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -9.189 2.298 7.948 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -9.129 2.274 6.169 1.00 0.00 H new ATOM 25 N TRP A 3 -6.344 0.015 3.551 1.00 0.00 N ATOM 26 CA TRP A 3 -6.419 -0.918 2.440 1.00 0.00 C ATOM 27 C TRP A 3 -5.001 -1.404 2.133 1.00 0.00 C ATOM 28 O TRP A 3 -4.047 -1.006 2.799 1.00 0.00 O ATOM 29 CB TRP A 3 -7.105 -0.276 1.232 1.00 0.00 C ATOM 30 CG TRP A 3 -8.364 -1.012 0.769 1.00 0.00 C ATOM 31 CD1 TRP A 3 -9.181 -1.787 1.495 1.00 0.00 C ATOM 32 CD2 TRP A 3 -8.921 -1.009 -0.563 1.00 0.00 C ATOM 33 NE1 TRP A 3 -10.219 -2.282 0.732 1.00 0.00 N ATOM 34 CE2 TRP A 3 -10.056 -1.794 -0.559 1.00 0.00 C ATOM 35 CE3 TRP A 3 -8.479 -0.365 -1.733 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -10.843 -2.008 -1.697 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -9.277 -0.589 -2.860 1.00 0.00 C ATOM 38 CH2 TRP A 3 -10.423 -1.377 -2.873 1.00 0.00 C ATOM 0 H TRP A 3 -5.818 0.867 3.358 1.00 0.00 H new ATOM 0 HA TRP A 3 -7.033 -1.780 2.701 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.368 0.752 1.480 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.396 -0.233 0.405 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -9.044 -1.998 2.545 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -10.968 -2.894 1.056 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -7.594 0.253 -1.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -11.727 -2.627 -1.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -8.982 -0.117 -3.785 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -10.986 -1.501 -3.786 1.00 0.00 H new ATOM 48 N GLY A 4 -4.908 -2.257 1.124 1.00 0.00 N ATOM 49 CA GLY A 4 -3.622 -2.802 0.721 1.00 0.00 C ATOM 50 C GLY A 4 -2.523 -1.742 0.817 1.00 0.00 C ATOM 51 O GLY A 4 -1.409 -2.035 1.246 1.00 0.00 O ATOM 0 H GLY A 4 -5.702 -2.584 0.573 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.369 -3.652 1.354 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.685 -3.174 -0.302 1.00 0.00 H new ATOM 55 N CYS A 5 -2.875 -0.532 0.408 1.00 0.00 N ATOM 56 CA CYS A 5 -1.933 0.574 0.442 1.00 0.00 C ATOM 57 C CYS A 5 -2.379 1.552 1.531 1.00 0.00 C ATOM 58 O CYS A 5 -3.565 1.824 1.721 1.00 0.00 O ATOM 59 CB CYS A 5 -1.811 1.255 -0.922 1.00 0.00 C ATOM 60 SG CYS A 5 -0.104 1.707 -1.404 1.00 0.00 S ATOM 0 H CYS A 5 -3.800 -0.293 0.051 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.937 0.199 0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.225 0.592 -1.682 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.423 2.157 -0.918 1.00 0.00 H new HETATM 64 N B3S A 6 -1.388 2.084 2.253 1.00 0.00 N HETATM 65 OD B3S A 6 -1.977 3.659 5.619 1.00 0.00 O HETATM 66 CG B3S A 6 -1.903 2.636 4.622 1.00 0.00 C HETATM 67 CB B3S A 6 -1.594 3.197 3.214 1.00 0.00 C HETATM 68 CA B3S A 6 -0.344 4.112 3.238 1.00 0.00 C HETATM 69 C B3S A 6 -0.193 5.067 2.051 1.00 0.00 C HETATM 70 O B3S A 6 -0.643 6.206 2.153 1.00 0.00 O HETATM 0 HG3 B3S A 6 -2.848 2.093 4.593 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -1.131 1.918 4.900 1.00 0.00 H new HETATM 0 HD B3S A 6 -2.176 3.254 6.489 1.00 0.00 H new HETATM 0 HB B3S A 6 -2.448 3.794 2.895 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -0.367 4.702 4.154 1.00 0.00 H new HETATM 0 HA1 B3S A 6 0.544 3.481 3.287 1.00 0.00 H new ATOM 77 N GLY A 7 0.409 4.592 0.969 1.00 0.00 N ATOM 78 CA GLY A 7 0.584 5.417 -0.213 1.00 0.00 C ATOM 79 C GLY A 7 1.861 5.033 -0.966 1.00 0.00 C ATOM 80 O GLY A 7 1.887 4.029 -1.676 1.00 0.00 O ATOM 0 H GLY A 7 0.781 3.646 0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.278 5.304 -0.870 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.630 6.467 0.076 1.00 0.00 H new ATOM 84 N LYS A 8 2.886 5.852 -0.784 1.00 0.00 N ATOM 85 CA LYS A 8 4.161 5.610 -1.438 1.00 0.00 C ATOM 86 C LYS A 8 5.035 4.740 -0.533 1.00 0.00 C ATOM 87 O LYS A 8 6.236 4.977 -0.411 1.00 0.00 O ATOM 88 CB LYS A 8 4.816 6.933 -1.839 1.00 0.00 C ATOM 89 CG LYS A 8 4.072 7.583 -3.007 1.00 0.00 C ATOM 90 CD LYS A 8 4.593 7.059 -4.347 1.00 0.00 C ATOM 91 CE LYS A 8 5.933 7.704 -4.704 1.00 0.00 C ATOM 92 NZ LYS A 8 5.807 8.520 -5.933 1.00 0.00 N ATOM 0 H LYS A 8 2.860 6.683 -0.194 1.00 0.00 H new ATOM 0 HA LYS A 8 4.015 5.059 -2.367 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.824 7.612 -0.986 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.855 6.758 -2.118 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.005 7.378 -2.922 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.193 8.665 -2.963 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.708 5.976 -4.298 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.865 7.267 -5.131 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.273 8.330 -3.879 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.688 6.931 -4.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.726 8.950 -6.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.504 7.914 -6.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.102 9.270 -5.781 1.00 0.00 H new ATOM 101 N LEU A 9 4.400 3.751 0.077 1.00 0.00 N ATOM 102 CA LEU A 9 5.104 2.844 0.967 1.00 0.00 C ATOM 103 C LEU A 9 5.260 1.484 0.284 1.00 0.00 C ATOM 104 O LEU A 9 6.375 1.062 -0.019 1.00 0.00 O ATOM 105 CB LEU A 9 4.403 2.773 2.325 1.00 0.00 C ATOM 106 CG LEU A 9 4.806 1.605 3.227 1.00 0.00 C ATOM 107 CD1 LEU A 9 5.603 2.096 4.437 1.00 0.00 C ATOM 108 CD2 LEU A 9 3.583 0.784 3.641 1.00 0.00 C ATOM 0 H LEU A 9 3.404 3.557 -0.028 1.00 0.00 H new ATOM 0 HA LEU A 9 6.108 3.215 1.172 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.596 3.703 2.860 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.328 2.720 2.154 1.00 0.00 H new ATOM 0 HG LEU A 9 5.460 0.944 2.658 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.877 1.246 5.062 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.506 2.602 4.097 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.994 2.790 5.016 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.898 -0.040 4.282 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.885 1.420 4.185 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.094 0.386 2.752 1.00 0.00 H new ATOM 119 N ILE A 10 4.127 0.837 0.059 1.00 0.00 N ATOM 120 CA ILE A 10 4.124 -0.467 -0.584 1.00 0.00 C ATOM 121 C ILE A 10 2.807 -0.655 -1.340 1.00 0.00 C ATOM 122 O ILE A 10 1.885 -1.295 -0.838 1.00 0.00 O ATOM 123 CB ILE A 10 4.408 -1.568 0.439 1.00 0.00 C ATOM 124 CG1 ILE A 10 5.913 -1.727 0.669 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.750 -2.885 0.023 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.640 -2.025 -0.644 1.00 0.00 C ATOM 0 H ILE A 10 3.204 1.191 0.310 1.00 0.00 H new ATOM 0 HA ILE A 10 4.926 -0.532 -1.319 1.00 0.00 H new ATOM 0 HB ILE A 10 3.966 -1.273 1.391 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.315 -0.816 1.113 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.093 -2.534 1.380 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.967 -3.651 0.767 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.671 -2.746 -0.050 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.142 -3.198 -0.945 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.708 -2.133 -0.452 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.253 -2.949 -1.073 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.478 -1.205 -1.344 1.00 0.00 H new ATOM 137 N CYS A 11 2.762 -0.084 -2.535 1.00 0.00 N ATOM 138 CA CYS A 11 1.573 -0.181 -3.365 1.00 0.00 C ATOM 139 C CYS A 11 1.772 -1.329 -4.356 1.00 0.00 C ATOM 140 O CYS A 11 1.208 -1.315 -5.450 1.00 0.00 O ATOM 141 CB CYS A 11 1.270 1.140 -4.075 1.00 0.00 C ATOM 142 SG CYS A 11 -0.227 2.007 -3.479 1.00 0.00 S ATOM 0 H CYS A 11 3.529 0.447 -2.948 1.00 0.00 H new ATOM 0 HA CYS A 11 0.705 -0.389 -2.739 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.127 1.803 -3.959 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.159 0.946 -5.142 1.00 0.00 H new ATOM 146 N THR A 12 2.574 -2.297 -3.939 1.00 0.00 N ATOM 147 CA THR A 12 2.855 -3.451 -4.776 1.00 0.00 C ATOM 148 C THR A 12 3.490 -4.569 -3.948 1.00 0.00 C ATOM 149 O THR A 12 4.372 -4.315 -3.128 1.00 0.00 O ATOM 150 CB THR A 12 3.729 -2.987 -5.943 1.00 0.00 C ATOM 151 OG1 THR A 12 3.364 -3.853 -7.015 1.00 0.00 O ATOM 152 CG2 THR A 12 5.213 -3.280 -5.716 1.00 0.00 C ATOM 0 H THR A 12 3.039 -2.306 -3.031 1.00 0.00 H new ATOM 0 HA THR A 12 1.938 -3.875 -5.186 1.00 0.00 H new ATOM 0 HB THR A 12 3.590 -1.917 -6.098 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.882 -3.621 -7.814 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.788 -2.931 -6.574 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.552 -2.765 -4.817 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.358 -4.354 -5.595 1.00 0.00 H new ATOM 160 N THR A 13 3.018 -5.783 -4.189 1.00 0.00 N ATOM 161 CA THR A 13 3.528 -6.941 -3.476 1.00 0.00 C ATOM 162 C THR A 13 3.103 -8.231 -4.179 1.00 0.00 C ATOM 163 O THR A 13 2.054 -8.794 -3.871 1.00 0.00 O ATOM 164 CB THR A 13 3.050 -6.853 -2.026 1.00 0.00 C ATOM 165 OG1 THR A 13 3.973 -5.961 -1.409 1.00 0.00 O ATOM 166 CG2 THR A 13 3.236 -8.167 -1.266 1.00 0.00 C ATOM 0 H THR A 13 2.287 -5.990 -4.869 1.00 0.00 H new ATOM 0 HA THR A 13 4.618 -6.954 -3.473 1.00 0.00 H new ATOM 0 HB THR A 13 1.997 -6.571 -2.009 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.574 -5.591 -2.089 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.881 -8.049 -0.242 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.668 -8.956 -1.759 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.293 -8.434 -1.255 1.00 0.00 H new ATOM 174 N ALA A 14 3.941 -8.663 -5.111 1.00 0.00 N ATOM 175 CA ALA A 14 3.664 -9.876 -5.862 1.00 0.00 C ATOM 176 C ALA A 14 4.943 -10.343 -6.559 1.00 0.00 C ATOM 177 O ALA A 14 4.889 -10.925 -7.640 1.00 0.00 O ATOM 178 CB ALA A 14 2.524 -9.619 -6.848 1.00 0.00 C ATOM 0 H ALA A 14 4.811 -8.195 -5.363 1.00 0.00 H new ATOM 0 HA ALA A 14 3.342 -10.675 -5.194 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.317 -10.529 -7.411 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.630 -9.320 -6.301 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.811 -8.824 -7.537 1.00 0.00 H new TER 184 ALA A 14