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= -0.35! 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 -33:sc= -0.0203! USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.014 13.852 -10.511 1.00 0.00 C HETATM 2 O ACE A 1 -1.807 14.058 -9.593 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.551 14.973 -11.377 1.00 0.00 C HETATM 0 H1 ACE A 1 0.532 15.066 -11.303 1.00 0.00 H new HETATM 0 H2 ACE A 1 -0.828 14.772 -12.412 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.018 15.902 -11.051 1.00 0.00 H new ATOM 7 N ILE A 2 -0.510 12.665 -10.815 1.00 0.00 N ATOM 8 CA ILE A 2 -0.874 11.481 -10.056 1.00 0.00 C ATOM 9 C ILE A 2 0.111 10.354 -10.372 1.00 0.00 C ATOM 10 O ILE A 2 0.099 9.806 -11.474 1.00 0.00 O ATOM 11 CB ILE A 2 -2.336 11.108 -10.311 1.00 0.00 C ATOM 12 CG1 ILE A 2 -2.571 9.615 -10.078 1.00 0.00 C ATOM 13 CG2 ILE A 2 -2.778 11.548 -11.708 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.943 9.367 -9.448 1.00 0.00 C ATOM 0 H ILE A 2 0.148 12.498 -11.577 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.801 11.679 -8.987 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.956 11.646 -9.593 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.500 9.080 -11.025 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.791 9.218 -9.428 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.821 11.271 -11.864 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.672 12.629 -11.799 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.157 11.058 -12.457 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.084 8.297 -9.293 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.002 9.883 -8.490 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.721 9.743 -10.112 1.00 0.00 H new ATOM 25 N TRP A 3 0.940 10.042 -9.387 1.00 0.00 N ATOM 26 CA TRP A 3 1.930 8.990 -9.547 1.00 0.00 C ATOM 27 C TRP A 3 2.425 8.591 -8.155 1.00 0.00 C ATOM 28 O TRP A 3 2.217 9.320 -7.186 1.00 0.00 O ATOM 29 CB TRP A 3 3.059 9.437 -10.477 1.00 0.00 C ATOM 30 CG TRP A 3 4.430 8.864 -10.113 1.00 0.00 C ATOM 31 CD1 TRP A 3 4.886 7.621 -10.318 1.00 0.00 C ATOM 32 CD2 TRP A 3 5.512 9.568 -9.466 1.00 0.00 C ATOM 33 NE1 TRP A 3 6.176 7.473 -9.853 1.00 0.00 N ATOM 34 CE2 TRP A 3 6.569 8.694 -9.318 1.00 0.00 C ATOM 35 CE3 TRP A 3 5.593 10.899 -9.020 1.00 0.00 C ATOM 36 CZ2 TRP A 3 7.785 9.055 -8.725 1.00 0.00 C ATOM 37 CZ3 TRP A 3 6.815 11.245 -8.430 1.00 0.00 C ATOM 38 CH2 TRP A 3 7.889 10.377 -8.275 1.00 0.00 C ATOM 0 H TRP A 3 0.947 10.499 -8.475 1.00 0.00 H new ATOM 0 HA TRP A 3 1.489 8.115 -10.024 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.813 9.143 -11.497 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.117 10.525 -10.464 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.315 6.834 -10.788 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.739 6.623 -9.894 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.777 11.599 -9.124 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.598 8.352 -8.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.931 12.257 -8.070 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.801 10.721 -7.809 1.00 0.00 H new ATOM 48 N GLY A 4 3.071 7.436 -8.101 1.00 0.00 N ATOM 49 CA GLY A 4 3.597 6.931 -6.844 1.00 0.00 C ATOM 50 C GLY A 4 2.636 5.922 -6.212 1.00 0.00 C ATOM 51 O GLY A 4 2.623 4.751 -6.589 1.00 0.00 O ATOM 0 H GLY A 4 3.242 6.835 -8.907 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.565 6.459 -7.014 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.763 7.760 -6.156 1.00 0.00 H new ATOM 55 N CYS A 5 1.854 6.413 -5.263 1.00 0.00 N ATOM 56 CA CYS A 5 0.891 5.569 -4.574 1.00 0.00 C ATOM 57 C CYS A 5 -0.230 6.459 -4.036 1.00 0.00 C ATOM 58 O CYS A 5 -0.416 7.604 -4.452 1.00 0.00 O ATOM 59 CB CYS A 5 1.550 4.747 -3.465 1.00 0.00 C ATOM 60 SG CYS A 5 0.955 3.022 -3.331 1.00 0.00 S ATOM 0 H CYS A 5 1.867 7.385 -4.954 1.00 0.00 H new ATOM 0 HA CYS A 5 0.474 4.844 -5.273 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.627 4.733 -3.634 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.383 5.249 -2.512 1.00 0.00 H new HETATM 64 N B3S A 6 -0.987 5.902 -3.085 1.00 0.00 N HETATM 65 OD B3S A 6 -2.793 4.716 -0.992 1.00 0.00 O HETATM 66 CG B3S A 6 -3.173 5.746 -1.909 1.00 0.00 C HETATM 67 CB B3S A 6 -1.990 6.664 -2.300 1.00 0.00 C HETATM 68 CA B3S A 6 -1.320 7.278 -1.044 1.00 0.00 C HETATM 69 C B3S A 6 -0.283 6.396 -0.341 1.00 0.00 C HETATM 70 O B3S A 6 0.594 6.941 0.326 1.00 0.00 O HETATM 0 HG3 B3S A 6 -3.964 6.349 -1.464 1.00 0.00 H new HETATM 0 HG2 B3S A 6 -3.587 5.291 -2.809 1.00 0.00 H new HETATM 0 HD B3S A 6 -3.575 4.166 -0.776 1.00 0.00 H new HETATM 0 HB B3S A 6 -2.383 7.477 -2.911 1.00 0.00 H new HETATM 0 HA2 B3S A 6 -0.838 8.212 -1.333 1.00 0.00 H new HETATM 0 HA1 B3S A 6 -2.100 7.530 -0.326 1.00 0.00 H new HETATM 0 H B3S A 6 -1.142 4.915 -3.289 1.00 0.00 H new ATOM 77 N GLY A 7 -0.392 5.087 -0.513 1.00 0.00 N ATOM 78 CA GLY A 7 0.555 4.171 0.100 1.00 0.00 C ATOM 79 C GLY A 7 1.965 4.388 -0.454 1.00 0.00 C ATOM 80 O GLY A 7 2.522 3.507 -1.105 1.00 0.00 O ATOM 0 H GLY A 7 -1.121 4.639 -1.068 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.559 4.315 1.180 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.243 3.143 -0.083 1.00 0.00 H new ATOM 84 N LYS A 8 2.502 5.567 -0.173 1.00 0.00 N ATOM 85 CA LYS A 8 3.836 5.911 -0.634 1.00 0.00 C ATOM 86 C LYS A 8 4.868 5.114 0.165 1.00 0.00 C ATOM 87 O LYS A 8 5.669 5.690 0.899 1.00 0.00 O ATOM 88 CB LYS A 8 4.048 7.425 -0.578 1.00 0.00 C ATOM 89 CG LYS A 8 4.891 7.905 -1.761 1.00 0.00 C ATOM 90 CD LYS A 8 6.353 7.482 -1.601 1.00 0.00 C ATOM 91 CE LYS A 8 7.206 8.014 -2.754 1.00 0.00 C ATOM 92 NZ LYS A 8 8.605 7.548 -2.620 1.00 0.00 N ATOM 0 H LYS A 8 2.037 6.296 0.368 1.00 0.00 H new ATOM 0 HA LYS A 8 3.961 5.634 -1.681 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.083 7.931 -0.586 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.541 7.692 0.357 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.490 7.495 -2.688 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.829 8.990 -1.839 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.742 7.855 -0.654 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.419 6.395 -1.566 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.794 7.677 -3.705 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.178 9.104 -2.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.171 7.918 -3.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.000 7.890 -1.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.628 6.508 -2.635 1.00 0.00 H new ATOM 101 N LEU A 9 4.816 3.801 -0.005 1.00 0.00 N ATOM 102 CA LEU A 9 5.737 2.919 0.692 1.00 0.00 C ATOM 103 C LEU A 9 5.702 1.535 0.040 1.00 0.00 C ATOM 104 O LEU A 9 6.745 0.917 -0.170 1.00 0.00 O ATOM 105 CB LEU A 9 5.433 2.902 2.191 1.00 0.00 C ATOM 106 CG LEU A 9 6.574 2.448 3.102 1.00 0.00 C ATOM 107 CD1 LEU A 9 7.563 3.588 3.352 1.00 0.00 C ATOM 108 CD2 LEU A 9 6.033 1.861 4.407 1.00 0.00 C ATOM 0 H LEU A 9 4.150 3.327 -0.615 1.00 0.00 H new ATOM 0 HA LEU A 9 6.759 3.288 0.603 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.132 3.906 2.492 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.577 2.248 2.360 1.00 0.00 H new ATOM 0 HG LEU A 9 7.121 1.654 2.594 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.364 3.238 4.003 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.985 3.919 2.403 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.046 4.420 3.829 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.865 1.546 5.037 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.447 2.617 4.931 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.400 1.002 4.185 1.00 0.00 H new ATOM 119 N ILE A 10 4.492 1.088 -0.260 1.00 0.00 N ATOM 120 CA ILE A 10 4.307 -0.211 -0.883 1.00 0.00 C ATOM 121 C ILE A 10 3.069 -0.171 -1.781 1.00 0.00 C ATOM 122 O ILE A 10 1.942 -0.280 -1.296 1.00 0.00 O ATOM 123 CB ILE A 10 4.262 -1.312 0.178 1.00 0.00 C ATOM 124 CG1 ILE A 10 5.673 -1.708 0.618 1.00 0.00 C ATOM 125 CG2 ILE A 10 3.457 -2.516 -0.315 1.00 0.00 C ATOM 126 CD1 ILE A 10 6.513 -2.164 -0.577 1.00 0.00 C ATOM 0 H ILE A 10 3.629 1.603 -0.083 1.00 0.00 H new ATOM 0 HA ILE A 10 5.156 -0.451 -1.523 1.00 0.00 H new ATOM 0 HB ILE A 10 3.749 -0.919 1.056 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.157 -0.861 1.105 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.617 -2.510 1.354 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.441 -3.284 0.458 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.437 -2.205 -0.539 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.919 -2.918 -1.216 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.511 -2.440 -0.236 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.039 -3.026 -1.047 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.588 -1.352 -1.300 1.00 0.00 H new ATOM 137 N CYS A 11 3.317 -0.013 -3.072 1.00 0.00 N ATOM 138 CA CYS A 11 2.236 0.043 -4.041 1.00 0.00 C ATOM 139 C CYS A 11 2.027 -1.361 -4.611 1.00 0.00 C ATOM 140 O CYS A 11 1.571 -1.515 -5.743 1.00 0.00 O ATOM 141 CB CYS A 11 2.515 1.070 -5.141 1.00 0.00 C ATOM 142 SG CYS A 11 1.249 2.381 -5.307 1.00 0.00 S ATOM 0 H CYS A 11 4.252 0.078 -3.470 1.00 0.00 H new ATOM 0 HA CYS A 11 1.321 0.374 -3.549 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.479 1.539 -4.945 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.603 0.547 -6.093 1.00 0.00 H new ATOM 146 N THR A 12 2.370 -2.351 -3.799 1.00 0.00 N ATOM 147 CA THR A 12 2.227 -3.738 -4.208 1.00 0.00 C ATOM 148 C THR A 12 2.149 -4.650 -2.983 1.00 0.00 C ATOM 149 O THR A 12 2.181 -4.175 -1.847 1.00 0.00 O ATOM 150 CB THR A 12 3.388 -4.078 -5.145 1.00 0.00 C ATOM 151 OG1 THR A 12 2.767 -4.744 -6.240 1.00 0.00 O ATOM 152 CG2 THR A 12 4.328 -5.131 -4.554 1.00 0.00 C ATOM 0 H THR A 12 2.746 -2.220 -2.860 1.00 0.00 H new ATOM 0 HA THR A 12 1.295 -3.895 -4.751 1.00 0.00 H new ATOM 0 HB THR A 12 3.951 -3.172 -5.368 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.448 -4.998 -6.897 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.134 -5.336 -5.259 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.749 -4.760 -3.619 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.772 -6.049 -4.362 1.00 0.00 H new ATOM 160 N THR A 13 2.046 -5.943 -3.252 1.00 0.00 N ATOM 161 CA THR A 13 1.963 -6.926 -2.185 1.00 0.00 C ATOM 162 C THR A 13 2.407 -8.300 -2.690 1.00 0.00 C ATOM 163 O THR A 13 3.530 -8.729 -2.425 1.00 0.00 O ATOM 164 CB THR A 13 0.533 -6.912 -1.640 1.00 0.00 C ATOM 165 OG1 THR A 13 0.275 -5.536 -1.377 1.00 0.00 O ATOM 166 CG2 THR A 13 0.423 -7.579 -0.268 1.00 0.00 C ATOM 0 H THR A 13 2.018 -6.333 -4.194 1.00 0.00 H new ATOM 0 HA THR A 13 2.641 -6.681 -1.367 1.00 0.00 H new ATOM 0 HB THR A 13 -0.128 -7.417 -2.344 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.104 -5.096 -1.094 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.612 -7.542 0.073 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.744 -8.618 -0.342 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.059 -7.053 0.444 1.00 0.00 H new ATOM 174 N ALA A 14 1.505 -8.952 -3.407 1.00 0.00 N ATOM 175 CA ALA A 14 1.789 -10.268 -3.952 1.00 0.00 C ATOM 176 C ALA A 14 2.924 -10.160 -4.972 1.00 0.00 C ATOM 177 O ALA A 14 3.825 -9.337 -4.818 1.00 0.00 O ATOM 178 CB ALA A 14 0.514 -10.857 -4.559 1.00 0.00 C ATOM 0 H ALA A 14 0.575 -8.593 -3.624 1.00 0.00 H new ATOM 0 HA ALA A 14 2.118 -10.946 -3.164 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.728 -11.845 -4.968 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.251 -10.942 -3.787 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.155 -10.205 -5.355 1.00 0.00 H new TER 184 ALA A 14