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 180:sc= 0.0482 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.300 -7.702 5.437 1.00 0.00 C HETATM 2 O ACE A 1 0.366 -8.804 4.895 1.00 0.00 O HETATM 3 CH3 ACE A 1 1.537 -7.011 5.899 1.00 0.00 C HETATM 0 H1 ACE A 1 1.632 -6.053 5.387 1.00 0.00 H new HETATM 0 H2 ACE A 1 1.480 -6.843 6.975 1.00 0.00 H new HETATM 0 H3 ACE A 1 2.405 -7.630 5.674 1.00 0.00 H new ATOM 7 N ILE A 2 -0.826 -7.039 5.657 1.00 0.00 N ATOM 8 CA ILE A 2 -2.110 -7.594 5.258 1.00 0.00 C ATOM 9 C ILE A 2 -2.962 -6.490 4.630 1.00 0.00 C ATOM 10 O ILE A 2 -4.119 -6.304 5.005 1.00 0.00 O ATOM 11 CB ILE A 2 -2.783 -8.292 6.441 1.00 0.00 C ATOM 12 CG1 ILE A 2 -2.873 -7.359 7.650 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.071 -9.603 6.780 1.00 0.00 C ATOM 14 CD1 ILE A 2 -4.258 -6.715 7.743 1.00 0.00 C ATOM 0 H ILE A 2 -0.877 -6.124 6.106 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.974 -8.365 4.499 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.804 -8.544 6.153 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.666 -7.919 8.562 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.111 -6.583 7.573 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.569 -10.080 7.624 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.103 -10.268 5.917 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.033 -9.396 7.040 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.296 -6.057 8.611 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.452 -6.136 6.840 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.015 -7.493 7.845 1.00 0.00 H new ATOM 25 N TRP A 3 -2.358 -5.785 3.684 1.00 0.00 N ATOM 26 CA TRP A 3 -3.049 -4.705 2.999 1.00 0.00 C ATOM 27 C TRP A 3 -2.272 -4.383 1.721 1.00 0.00 C ATOM 28 O TRP A 3 -1.125 -4.799 1.565 1.00 0.00 O ATOM 29 CB TRP A 3 -3.217 -3.493 3.918 1.00 0.00 C ATOM 30 CG TRP A 3 -4.644 -3.298 4.435 1.00 0.00 C ATOM 31 CD1 TRP A 3 -5.787 -3.348 3.739 1.00 0.00 C ATOM 32 CD2 TRP A 3 -5.034 -3.019 5.797 1.00 0.00 C ATOM 33 NE1 TRP A 3 -6.882 -3.122 4.550 1.00 0.00 N ATOM 34 CE2 TRP A 3 -6.409 -2.916 5.840 1.00 0.00 C ATOM 35 CE3 TRP A 3 -4.250 -2.860 6.953 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -7.122 -2.649 7.015 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -4.977 -2.593 8.120 1.00 0.00 C ATOM 38 CH2 TRP A 3 -6.361 -2.486 8.180 1.00 0.00 C ATOM 0 H TRP A 3 -1.398 -5.941 3.376 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.060 -5.006 2.725 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.544 -3.599 4.769 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.911 -2.596 3.379 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.845 -3.541 2.678 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -7.859 -3.109 4.256 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.173 -2.938 6.942 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -8.199 -2.573 7.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.423 -2.461 9.038 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -6.848 -2.278 9.121 1.00 0.00 H new ATOM 48 N GLY A 4 -2.928 -3.643 0.839 1.00 0.00 N ATOM 49 CA GLY A 4 -2.313 -3.260 -0.421 1.00 0.00 C ATOM 50 C GLY A 4 -1.689 -1.866 -0.325 1.00 0.00 C ATOM 51 O GLY A 4 -0.611 -1.703 0.243 1.00 0.00 O ATOM 0 H GLY A 4 -3.879 -3.299 0.972 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.548 -3.987 -0.692 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.061 -3.274 -1.214 1.00 0.00 H new ATOM 55 N CYS A 5 -2.394 -0.898 -0.890 1.00 0.00 N ATOM 56 CA CYS A 5 -1.924 0.477 -0.876 1.00 0.00 C ATOM 57 C CYS A 5 -2.489 1.166 0.368 1.00 0.00 C ATOM 58 O CYS A 5 -3.700 1.273 0.564 1.00 0.00 O ATOM 59 CB CYS A 5 -2.301 1.219 -2.160 1.00 0.00 C ATOM 60 SG CYS A 5 -1.534 0.554 -3.683 1.00 0.00 S ATOM 0 H CYS A 5 -3.288 -1.038 -1.361 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.835 0.490 -0.834 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.385 1.192 -2.274 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.018 2.266 -2.055 1.00 0.00 H new HETATM 64 N B3S A 6 -1.572 1.638 1.219 1.00 0.00 N HETATM 65 OD B3S A 6 -2.862 2.433 4.662 1.00 0.00 O HETATM 66 CG B3S A 6 -2.372 1.646 3.574 1.00 0.00 C HETATM 67 CB B3S A 6 -1.912 2.507 2.373 1.00 0.00 C HETATM 68 CA B3S A 6 -0.693 3.386 2.750 1.00 0.00 C HETATM 69 C B3S A 6 -0.438 4.598 1.848 1.00 0.00 C HETATM 70 O B3S A 6 -0.939 5.677 2.161 1.00 0.00 O HETATM 0 HG3 B3S A 6 -3.153 0.960 3.246 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -1.537 1.036 3.919 1.00 0.00 H new HETATM 0 HD B3S A 6 -3.141 1.843 5.393 1.00 0.00 H new HETATM 0 HB B3S A 6 -2.735 3.165 2.096 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -0.827 3.740 3.772 1.00 0.00 H new HETATM 0 HA1 B3S A 6 0.199 2.759 2.744 1.00 0.00 H new ATOM 77 N GLY A 7 0.303 4.398 0.768 1.00 0.00 N ATOM 78 CA GLY A 7 0.584 5.484 -0.156 1.00 0.00 C ATOM 79 C GLY A 7 1.961 5.310 -0.803 1.00 0.00 C ATOM 80 O GLY A 7 2.125 4.499 -1.713 1.00 0.00 O ATOM 0 H GLY A 7 0.717 3.502 0.512 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.184 5.517 -0.929 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.544 6.436 0.373 1.00 0.00 H new ATOM 84 N LYS A 8 2.914 6.084 -0.307 1.00 0.00 N ATOM 85 CA LYS A 8 4.270 6.027 -0.824 1.00 0.00 C ATOM 86 C LYS A 8 5.072 4.996 -0.027 1.00 0.00 C ATOM 87 O LYS A 8 6.240 5.220 0.286 1.00 0.00 O ATOM 88 CB LYS A 8 4.900 7.421 -0.834 1.00 0.00 C ATOM 89 CG LYS A 8 4.940 8.015 0.575 1.00 0.00 C ATOM 90 CD LYS A 8 6.382 8.231 1.039 1.00 0.00 C ATOM 91 CE LYS A 8 6.517 9.540 1.818 1.00 0.00 C ATOM 92 NZ LYS A 8 6.800 9.267 3.245 1.00 0.00 N ATOM 0 H LYS A 8 2.774 6.755 0.448 1.00 0.00 H new ATOM 0 HA LYS A 8 4.267 5.697 -1.863 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.911 7.364 -1.237 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.331 8.077 -1.493 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.404 8.964 0.589 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.427 7.349 1.269 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.695 7.396 1.666 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.047 8.247 0.176 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.318 10.143 1.391 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.599 10.120 1.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.889 10.166 3.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.022 8.710 3.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.688 8.732 3.327 1.00 0.00 H new ATOM 101 N LEU A 9 4.412 3.888 0.277 1.00 0.00 N ATOM 102 CA LEU A 9 5.049 2.821 1.032 1.00 0.00 C ATOM 103 C LEU A 9 5.310 1.632 0.106 1.00 0.00 C ATOM 104 O LEU A 9 6.460 1.317 -0.197 1.00 0.00 O ATOM 105 CB LEU A 9 4.218 2.469 2.267 1.00 0.00 C ATOM 106 CG LEU A 9 4.566 1.147 2.955 1.00 0.00 C ATOM 107 CD1 LEU A 9 5.256 1.394 4.299 1.00 0.00 C ATOM 108 CD2 LEU A 9 3.328 0.261 3.100 1.00 0.00 C ATOM 0 H LEU A 9 3.443 3.706 0.015 1.00 0.00 H new ATOM 0 HA LEU A 9 6.017 3.148 1.411 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.326 3.274 2.994 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.168 2.440 1.977 1.00 0.00 H new ATOM 0 HG LEU A 9 5.273 0.609 2.324 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.493 0.439 4.767 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.175 1.957 4.138 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.592 1.963 4.950 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.604 -0.672 3.592 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.578 0.779 3.698 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.919 0.044 2.113 1.00 0.00 H new ATOM 119 N ILE A 10 4.223 1.005 -0.319 1.00 0.00 N ATOM 120 CA ILE A 10 4.320 -0.143 -1.205 1.00 0.00 C ATOM 121 C ILE A 10 2.941 -0.440 -1.801 1.00 0.00 C ATOM 122 O ILE A 10 2.038 -0.882 -1.093 1.00 0.00 O ATOM 123 CB ILE A 10 4.942 -1.334 -0.474 1.00 0.00 C ATOM 124 CG1 ILE A 10 5.815 -2.162 -1.419 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.866 -2.185 0.206 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.949 -1.315 -2.001 1.00 0.00 C ATOM 0 H ILE A 10 3.271 1.270 -0.066 1.00 0.00 H new ATOM 0 HA ILE A 10 4.989 0.075 -2.038 1.00 0.00 H new ATOM 0 HB ILE A 10 5.592 -0.950 0.312 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.231 -3.014 -0.882 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.204 -2.563 -2.228 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.336 -3.025 0.718 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.324 -1.576 0.930 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.171 -2.561 -0.545 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.554 -1.927 -2.669 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.529 -0.477 -2.558 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.573 -0.936 -1.191 1.00 0.00 H new ATOM 137 N CYS A 11 2.824 -0.183 -3.095 1.00 0.00 N ATOM 138 CA CYS A 11 1.571 -0.417 -3.794 1.00 0.00 C ATOM 139 C CYS A 11 1.656 -1.777 -4.490 1.00 0.00 C ATOM 140 O CYS A 11 1.014 -1.993 -5.517 1.00 0.00 O ATOM 141 CB CYS A 11 1.254 0.710 -4.779 1.00 0.00 C ATOM 142 SG CYS A 11 -0.102 1.824 -4.258 1.00 0.00 S ATOM 0 H CYS A 11 3.576 0.185 -3.678 1.00 0.00 H new ATOM 0 HA CYS A 11 0.749 -0.427 -3.079 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.155 1.304 -4.932 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.995 0.270 -5.742 1.00 0.00 H new ATOM 146 N THR A 12 2.454 -2.658 -3.904 1.00 0.00 N ATOM 147 CA THR A 12 2.632 -3.990 -4.455 1.00 0.00 C ATOM 148 C THR A 12 3.286 -4.911 -3.424 1.00 0.00 C ATOM 149 O THR A 12 3.839 -4.443 -2.431 1.00 0.00 O ATOM 150 CB THR A 12 3.433 -3.861 -5.752 1.00 0.00 C ATOM 151 OG1 THR A 12 2.841 -4.820 -6.623 1.00 0.00 O ATOM 152 CG2 THR A 12 4.878 -4.341 -5.597 1.00 0.00 C ATOM 0 H THR A 12 2.985 -2.475 -3.052 1.00 0.00 H new ATOM 0 HA THR A 12 1.674 -4.452 -4.693 1.00 0.00 H new ATOM 0 HB THR A 12 3.428 -2.821 -6.080 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.299 -4.802 -7.489 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.403 -4.228 -6.546 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.379 -3.747 -4.833 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.883 -5.390 -5.302 1.00 0.00 H new ATOM 160 N THR A 13 3.201 -6.204 -3.697 1.00 0.00 N ATOM 161 CA THR A 13 3.779 -7.196 -2.805 1.00 0.00 C ATOM 162 C THR A 13 3.943 -8.534 -3.529 1.00 0.00 C ATOM 163 O THR A 13 5.038 -8.872 -3.974 1.00 0.00 O ATOM 164 CB THR A 13 2.895 -7.283 -1.559 1.00 0.00 C ATOM 165 OG1 THR A 13 1.576 -7.066 -2.053 1.00 0.00 O ATOM 166 CG2 THR A 13 3.127 -6.120 -0.594 1.00 0.00 C ATOM 0 H THR A 13 2.741 -6.588 -4.522 1.00 0.00 H new ATOM 0 HA THR A 13 4.782 -6.908 -2.490 1.00 0.00 H new ATOM 0 HB THR A 13 3.085 -8.225 -1.045 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.938 -7.107 -1.311 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.475 -6.231 0.272 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.167 -6.120 -0.268 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.905 -5.179 -1.098 1.00 0.00 H new ATOM 174 N ALA A 14 2.838 -9.258 -3.623 1.00 0.00 N ATOM 175 CA ALA A 14 2.845 -10.552 -4.285 1.00 0.00 C ATOM 176 C ALA A 14 3.700 -10.467 -5.551 1.00 0.00 C ATOM 177 O ALA A 14 3.192 -10.627 -6.660 1.00 0.00 O ATOM 178 CB ALA A 14 1.406 -10.982 -4.581 1.00 0.00 C ATOM 0 H ALA A 14 1.931 -8.974 -3.252 1.00 0.00 H new ATOM 0 HA ALA A 14 3.286 -11.311 -3.639 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.411 -11.952 -5.077 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.849 -11.055 -3.647 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.932 -10.245 -5.230 1.00 0.00 H new TER 184 ALA A 14