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 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -12.513 3.038 -0.075 1.00 0.00 C HETATM 2 O ACE A 1 -13.370 2.164 -0.198 1.00 0.00 O HETATM 3 CH3 ACE A 1 -12.684 4.131 0.923 1.00 0.00 C HETATM 0 H1 ACE A 1 -11.860 4.105 1.636 1.00 0.00 H new HETATM 0 H2 ACE A 1 -12.691 5.093 0.411 1.00 0.00 H new HETATM 0 H3 ACE A 1 -13.626 3.995 1.454 1.00 0.00 H new ATOM 7 N ILE A 2 -11.396 3.098 -0.785 1.00 0.00 N ATOM 8 CA ILE A 2 -11.097 2.098 -1.796 1.00 0.00 C ATOM 9 C ILE A 2 -9.701 1.523 -1.542 1.00 0.00 C ATOM 10 O ILE A 2 -8.697 2.180 -1.813 1.00 0.00 O ATOM 11 CB ILE A 2 -11.275 2.681 -3.198 1.00 0.00 C ATOM 12 CG1 ILE A 2 -10.211 3.741 -3.491 1.00 0.00 C ATOM 13 CG2 ILE A 2 -12.692 3.226 -3.389 1.00 0.00 C ATOM 14 CD1 ILE A 2 -9.021 3.132 -4.236 1.00 0.00 C ATOM 0 H ILE A 2 -10.687 3.824 -0.680 1.00 0.00 H new ATOM 0 HA ILE A 2 -11.801 1.269 -1.730 1.00 0.00 H new ATOM 0 HB ILE A 2 -11.137 1.877 -3.921 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -10.646 4.543 -4.087 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.870 4.187 -2.557 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -12.792 3.635 -4.394 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -13.413 2.420 -3.251 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -12.881 4.011 -2.657 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.279 3.906 -4.432 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.573 2.347 -3.627 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -9.361 2.708 -5.181 1.00 0.00 H new ATOM 25 N TRP A 3 -9.683 0.304 -1.023 1.00 0.00 N ATOM 26 CA TRP A 3 -8.427 -0.365 -0.730 1.00 0.00 C ATOM 27 C TRP A 3 -7.681 -0.570 -2.050 1.00 0.00 C ATOM 28 O TRP A 3 -8.093 -1.378 -2.881 1.00 0.00 O ATOM 29 CB TRP A 3 -8.667 -1.671 0.031 1.00 0.00 C ATOM 30 CG TRP A 3 -8.663 -2.917 -0.856 1.00 0.00 C ATOM 31 CD1 TRP A 3 -7.697 -3.838 -0.981 1.00 0.00 C ATOM 32 CD2 TRP A 3 -9.718 -3.346 -1.743 1.00 0.00 C ATOM 33 NE1 TRP A 3 -8.051 -4.825 -1.879 1.00 0.00 N ATOM 34 CE2 TRP A 3 -9.319 -4.516 -2.357 1.00 0.00 C ATOM 35 CE3 TRP A 3 -10.968 -2.764 -2.016 1.00 0.00 C ATOM 36 CZ2 TRP A 3 -10.112 -5.204 -3.284 1.00 0.00 C ATOM 37 CZ3 TRP A 3 -11.748 -3.464 -2.945 1.00 0.00 C ATOM 38 CH2 TRP A 3 -11.362 -4.642 -3.572 1.00 0.00 C ATOM 0 H TRP A 3 -10.518 -0.237 -0.798 1.00 0.00 H new ATOM 0 HA TRP A 3 -7.808 0.246 -0.073 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.899 -1.780 0.797 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -9.625 -1.608 0.547 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.759 -3.811 -0.446 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -7.486 -5.632 -2.143 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -11.300 -1.850 -1.547 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.778 -6.118 -3.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -12.718 -3.059 -3.191 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -12.023 -5.122 -4.278 1.00 0.00 H new ATOM 48 N GLY A 4 -6.596 0.173 -2.200 1.00 0.00 N ATOM 49 CA GLY A 4 -5.788 0.083 -3.405 1.00 0.00 C ATOM 50 C GLY A 4 -4.419 0.735 -3.198 1.00 0.00 C ATOM 51 O GLY A 4 -3.411 0.042 -3.066 1.00 0.00 O ATOM 0 H GLY A 4 -6.256 0.841 -1.508 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.658 -0.963 -3.683 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.306 0.570 -4.231 1.00 0.00 H new ATOM 55 N CYS A 5 -4.427 2.060 -3.175 1.00 0.00 N ATOM 56 CA CYS A 5 -3.199 2.813 -2.985 1.00 0.00 C ATOM 57 C CYS A 5 -3.570 4.254 -2.626 1.00 0.00 C ATOM 58 O CYS A 5 -4.287 4.945 -3.349 1.00 0.00 O ATOM 59 CB CYS A 5 -2.299 2.746 -4.221 1.00 0.00 C ATOM 60 SG CYS A 5 -1.081 1.380 -4.210 1.00 0.00 S ATOM 0 H CYS A 5 -5.265 2.631 -3.285 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.622 2.374 -2.171 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.928 2.646 -5.106 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.764 3.691 -4.315 1.00 0.00 H new HETATM 64 N B3S A 6 -3.057 4.698 -1.474 1.00 0.00 N HETATM 65 OD B3S A 6 -4.908 7.842 -0.921 1.00 0.00 O HETATM 66 CG B3S A 6 -4.581 6.479 -0.644 1.00 0.00 C HETATM 67 CB B3S A 6 -3.132 6.118 -1.050 1.00 0.00 C HETATM 68 CA B3S A 6 -2.144 6.375 0.115 1.00 0.00 C HETATM 69 C B3S A 6 -1.064 5.307 0.323 1.00 0.00 C HETATM 70 O B3S A 6 -0.867 4.886 1.462 1.00 0.00 O HETATM 0 HG3 B3S A 6 -5.276 5.828 -1.175 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -4.714 6.287 0.421 1.00 0.00 H new HETATM 0 HD B3S A 6 -5.833 8.018 -0.648 1.00 0.00 H new HETATM 0 HB B3S A 6 -2.848 6.758 -1.886 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -1.653 7.333 -0.055 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -2.717 6.470 1.038 1.00 0.00 H new ATOM 77 N GLY A 7 -0.395 4.911 -0.750 1.00 0.00 N ATOM 78 CA GLY A 7 0.658 3.915 -0.650 1.00 0.00 C ATOM 79 C GLY A 7 2.031 4.541 -0.906 1.00 0.00 C ATOM 80 O GLY A 7 2.620 4.340 -1.966 1.00 0.00 O ATOM 0 H GLY A 7 -0.562 5.262 -1.693 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.641 3.460 0.341 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.478 3.117 -1.370 1.00 0.00 H new ATOM 84 N LYS A 8 2.499 5.286 0.084 1.00 0.00 N ATOM 85 CA LYS A 8 3.791 5.942 -0.021 1.00 0.00 C ATOM 86 C LYS A 8 4.856 5.071 0.649 1.00 0.00 C ATOM 87 O LYS A 8 5.610 5.547 1.495 1.00 0.00 O ATOM 88 CB LYS A 8 3.718 7.363 0.541 1.00 0.00 C ATOM 89 CG LYS A 8 4.945 8.179 0.130 1.00 0.00 C ATOM 90 CD LYS A 8 4.806 8.695 -1.304 1.00 0.00 C ATOM 91 CE LYS A 8 6.127 9.281 -1.806 1.00 0.00 C ATOM 92 NZ LYS A 8 5.879 10.289 -2.860 1.00 0.00 N ATOM 0 H LYS A 8 2.007 5.450 0.962 1.00 0.00 H new ATOM 0 HA LYS A 8 4.078 6.051 -1.067 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.813 7.854 0.182 1.00 0.00 H new ATOM 0 HB3 LYS A 8 3.650 7.325 1.628 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.072 9.020 0.812 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.840 7.563 0.213 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.493 7.881 -1.958 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.027 9.456 -1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.667 9.738 -0.977 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.759 8.484 -2.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.786 10.677 -3.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.383 9.842 -3.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.294 11.057 -2.475 1.00 0.00 H new ATOM 101 N LEU A 9 4.884 3.810 0.244 1.00 0.00 N ATOM 102 CA LEU A 9 5.844 2.868 0.793 1.00 0.00 C ATOM 103 C LEU A 9 5.881 1.614 -0.084 1.00 0.00 C ATOM 104 O LEU A 9 6.954 1.089 -0.375 1.00 0.00 O ATOM 105 CB LEU A 9 5.531 2.581 2.263 1.00 0.00 C ATOM 106 CG LEU A 9 6.498 1.640 2.984 1.00 0.00 C ATOM 107 CD1 LEU A 9 7.591 2.428 3.710 1.00 0.00 C ATOM 108 CD2 LEU A 9 5.748 0.698 3.927 1.00 0.00 C ATOM 0 H LEU A 9 4.257 3.418 -0.459 1.00 0.00 H new ATOM 0 HA LEU A 9 6.847 3.295 0.781 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.509 3.529 2.801 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.529 2.156 2.324 1.00 0.00 H new ATOM 0 HG LEU A 9 6.991 1.019 2.236 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.265 1.735 4.214 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.153 3.020 2.988 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.134 3.090 4.446 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.460 0.040 4.426 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.209 1.283 4.673 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.040 0.099 3.355 1.00 0.00 H new ATOM 119 N ILE A 10 4.696 1.172 -0.479 1.00 0.00 N ATOM 120 CA ILE A 10 4.581 -0.010 -1.315 1.00 0.00 C ATOM 121 C ILE A 10 3.169 -0.078 -1.903 1.00 0.00 C ATOM 122 O ILE A 10 2.198 -0.272 -1.173 1.00 0.00 O ATOM 123 CB ILE A 10 4.982 -1.262 -0.533 1.00 0.00 C ATOM 124 CG1 ILE A 10 5.691 -2.271 -1.440 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.773 -1.879 0.174 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.928 -1.650 -2.089 1.00 0.00 C ATOM 0 H ILE A 10 3.808 1.611 -0.236 1.00 0.00 H new ATOM 0 HA ILE A 10 5.274 0.049 -2.154 1.00 0.00 H new ATOM 0 HB ILE A 10 5.692 -0.968 0.240 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.982 -3.146 -0.859 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.004 -2.615 -2.213 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.086 -2.767 0.722 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.349 -1.154 0.869 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.021 -2.155 -0.565 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.413 -2.388 -2.728 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.631 -0.790 -2.689 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.623 -1.329 -1.313 1.00 0.00 H new ATOM 137 N CYS A 11 3.100 0.087 -3.215 1.00 0.00 N ATOM 138 CA CYS A 11 1.824 0.047 -3.909 1.00 0.00 C ATOM 139 C CYS A 11 1.582 -1.386 -4.389 1.00 0.00 C ATOM 140 O CYS A 11 0.865 -1.604 -5.364 1.00 0.00 O ATOM 141 CB CYS A 11 1.775 1.051 -5.062 1.00 0.00 C ATOM 142 SG CYS A 11 0.624 2.452 -4.811 1.00 0.00 S ATOM 0 H CYS A 11 3.908 0.249 -3.817 1.00 0.00 H new ATOM 0 HA CYS A 11 1.027 0.339 -3.226 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.778 1.447 -5.223 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.490 0.524 -5.973 1.00 0.00 H new ATOM 146 N THR A 12 2.194 -2.323 -3.681 1.00 0.00 N ATOM 147 CA THR A 12 2.054 -3.729 -4.022 1.00 0.00 C ATOM 148 C THR A 12 2.535 -4.609 -2.867 1.00 0.00 C ATOM 149 O THR A 12 3.326 -4.168 -2.034 1.00 0.00 O ATOM 150 CB THR A 12 2.811 -3.975 -5.329 1.00 0.00 C ATOM 151 OG1 THR A 12 2.032 -4.962 -6.000 1.00 0.00 O ATOM 152 CG2 THR A 12 4.162 -4.656 -5.104 1.00 0.00 C ATOM 0 H THR A 12 2.788 -2.137 -2.873 1.00 0.00 H new ATOM 0 HA THR A 12 1.009 -3.996 -4.179 1.00 0.00 H new ATOM 0 HB THR A 12 2.964 -3.027 -5.844 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.450 -5.180 -6.859 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.657 -4.807 -6.063 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.785 -4.027 -4.469 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.007 -5.620 -4.620 1.00 0.00 H new ATOM 160 N THR A 13 2.037 -5.837 -2.853 1.00 0.00 N ATOM 161 CA THR A 13 2.407 -6.782 -1.814 1.00 0.00 C ATOM 162 C THR A 13 2.068 -8.211 -2.247 1.00 0.00 C ATOM 163 O THR A 13 0.900 -8.596 -2.270 1.00 0.00 O ATOM 164 CB THR A 13 1.708 -6.360 -0.520 1.00 0.00 C ATOM 165 OG1 THR A 13 0.466 -5.817 -0.957 1.00 0.00 O ATOM 166 CG2 THR A 13 2.408 -5.183 0.164 1.00 0.00 C ATOM 0 H THR A 13 1.381 -6.199 -3.545 1.00 0.00 H new ATOM 0 HA THR A 13 3.483 -6.774 -1.638 1.00 0.00 H new ATOM 0 HB THR A 13 1.667 -7.208 0.164 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.052 -5.520 -0.180 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.873 -4.922 1.077 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.432 -5.462 0.411 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.418 -4.325 -0.508 1.00 0.00 H new ATOM 174 N ALA A 14 3.110 -8.956 -2.582 1.00 0.00 N ATOM 175 CA ALA A 14 2.938 -10.333 -3.014 1.00 0.00 C ATOM 176 C ALA A 14 2.099 -11.086 -1.979 1.00 0.00 C ATOM 177 O ALA A 14 2.084 -10.723 -0.804 1.00 0.00 O ATOM 178 CB ALA A 14 4.310 -10.975 -3.231 1.00 0.00 C ATOM 0 H ALA A 14 4.077 -8.633 -2.563 1.00 0.00 H new ATOM 0 HA ALA A 14 2.405 -10.374 -3.964 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.181 -12.008 -3.555 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.855 -10.420 -3.995 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.873 -10.955 -2.298 1.00 0.00 H new TER 184 ALA A 14