USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 hydrogens (0 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 Single : A 4 SER OG : rot 52:sc= 0.103 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 12.212 17.021 -2.837 1.00 0.00 N ATOM 10 CA CYS A 2 13.474 17.494 -2.205 1.00 0.00 C ATOM 11 C CYS A 2 13.850 16.765 -0.867 1.00 0.00 C ATOM 12 O CYS A 2 13.674 17.292 0.235 1.00 0.00 O ATOM 13 CB CYS A 2 13.289 19.019 -2.058 1.00 0.00 C ATOM 14 SG CYS A 2 14.742 19.776 -1.305 1.00 0.00 S ATOM 0 HA CYS A 2 14.337 17.250 -2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.109 19.463 -3.037 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.410 19.225 -1.448 1.00 0.00 H new ATOM 19 N CYS A 3 14.376 15.536 -0.965 1.00 0.00 N ATOM 20 CA CYS A 3 14.824 14.751 0.214 1.00 0.00 C ATOM 21 C CYS A 3 16.267 15.108 0.709 1.00 0.00 C ATOM 22 O CYS A 3 17.198 15.258 -0.089 1.00 0.00 O ATOM 23 CB CYS A 3 14.717 13.269 -0.193 1.00 0.00 C ATOM 24 SG CYS A 3 15.988 12.853 -1.402 1.00 0.00 S ATOM 0 H CYS A 3 14.506 15.053 -1.854 1.00 0.00 H new ATOM 0 HA CYS A 3 14.190 14.988 1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.823 12.635 0.688 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.730 13.071 -0.611 1.00 0.00 H new ATOM 29 N SER A 4 16.478 15.154 2.035 1.00 0.00 N ATOM 30 CA SER A 4 17.839 15.303 2.639 1.00 0.00 C ATOM 31 C SER A 4 18.717 13.998 2.593 1.00 0.00 C ATOM 32 O SER A 4 18.981 13.336 3.604 1.00 0.00 O ATOM 33 CB SER A 4 17.638 15.866 4.066 1.00 0.00 C ATOM 34 OG SER A 4 16.906 14.968 4.909 1.00 0.00 O ATOM 0 H SER A 4 15.728 15.091 2.723 1.00 0.00 H new ATOM 0 HA SER A 4 18.429 15.996 2.039 1.00 0.00 H new ATOM 0 HB2 SER A 4 18.611 16.069 4.514 1.00 0.00 H new ATOM 0 HB3 SER A 4 17.109 16.817 4.007 1.00 0.00 H new ATOM 0 HG SER A 4 17.320 14.080 4.878 1.00 0.00 H new ATOM 40 N ASP A 5 19.146 13.602 1.381 1.00 0.00 N ATOM 41 CA ASP A 5 19.788 12.283 1.130 1.00 0.00 C ATOM 42 C ASP A 5 20.524 12.218 -0.251 1.00 0.00 C ATOM 43 O ASP A 5 20.155 12.885 -1.222 1.00 0.00 O ATOM 44 CB ASP A 5 18.732 11.136 1.268 1.00 0.00 C ATOM 45 CG ASP A 5 19.058 10.106 2.334 1.00 0.00 C ATOM 46 OD1 ASP A 5 18.342 9.867 3.302 1.00 0.00 O ATOM 47 OD2 ASP A 5 20.216 9.453 2.067 1.00 0.00 O ATOM 0 H ASP A 5 19.061 14.180 0.545 1.00 0.00 H new ATOM 0 HA ASP A 5 20.560 12.147 1.888 1.00 0.00 H new ATOM 0 HB2 ASP A 5 17.761 11.578 1.492 1.00 0.00 H new ATOM 0 HB3 ASP A 5 18.637 10.629 0.308 1.00 0.00 H new ATOM 53 N LYS A 6 21.540 11.343 -0.336 1.00 0.00 N ATOM 54 CA LYS A 6 22.351 11.134 -1.568 1.00 0.00 C ATOM 55 C LYS A 6 21.601 10.500 -2.796 1.00 0.00 C ATOM 56 O LYS A 6 21.612 11.078 -3.886 1.00 0.00 O ATOM 57 CB LYS A 6 23.599 10.332 -1.090 1.00 0.00 C ATOM 58 CG LYS A 6 24.748 10.124 -2.100 1.00 0.00 C ATOM 59 CD LYS A 6 25.483 11.424 -2.483 1.00 0.00 C ATOM 60 CE LYS A 6 26.702 11.144 -3.368 1.00 0.00 C ATOM 61 NZ LYS A 6 27.296 12.416 -3.825 1.00 0.00 N ATOM 0 H LYS A 6 21.830 10.754 0.445 1.00 0.00 H new ATOM 0 HA LYS A 6 22.624 12.095 -2.004 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.008 10.838 -0.216 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.260 9.350 -0.760 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.467 9.422 -1.678 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.346 9.665 -3.003 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.797 12.089 -3.008 1.00 0.00 H new ATOM 0 HD3 LYS A 6 25.801 11.943 -1.579 1.00 0.00 H new ATOM 0 HE2 LYS A 6 27.441 10.567 -2.812 1.00 0.00 H new ATOM 0 HE3 LYS A 6 26.408 10.541 -4.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 28.122 12.218 -4.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 26.592 12.951 -4.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 27.593 12.976 -3.001 1.00 0.00 H new ATOM 74 N ARG A 7 20.966 9.324 -2.643 1.00 0.00 N ATOM 75 CA ARG A 7 20.345 8.574 -3.778 1.00 0.00 C ATOM 76 C ARG A 7 18.950 9.093 -4.263 1.00 0.00 C ATOM 77 O ARG A 7 18.776 9.268 -5.472 1.00 0.00 O ATOM 78 CB ARG A 7 20.298 7.063 -3.438 1.00 0.00 C ATOM 79 CG ARG A 7 21.675 6.374 -3.331 1.00 0.00 C ATOM 80 CD ARG A 7 21.526 4.882 -3.002 1.00 0.00 C ATOM 81 NE ARG A 7 22.840 4.187 -2.978 1.00 0.00 N ATOM 82 CZ ARG A 7 23.673 4.157 -1.938 1.00 0.00 C ATOM 83 NH1 ARG A 7 23.473 4.790 -0.823 1.00 0.00 N ATOM 84 NH2 ARG A 7 24.757 3.478 -2.051 1.00 0.00 N ATOM 0 H ARG A 7 20.863 8.860 -1.741 1.00 0.00 H new ATOM 0 HA ARG A 7 20.994 8.756 -4.635 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.770 6.935 -2.493 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.712 6.552 -4.202 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.216 6.490 -4.270 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.269 6.862 -2.558 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.038 4.770 -2.034 1.00 0.00 H new ATOM 0 HD3 ARG A 7 20.879 4.410 -3.741 1.00 0.00 H new ATOM 0 HE ARG A 7 23.127 3.694 -3.824 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.633 5.356 -0.702 1.00 0.00 H new ATOM 0 HH12 ARG A 7 24.155 4.721 -0.068 1.00 0.00 H new ATOM 0 HH21 ARG A 7 24.960 2.982 -2.919 1.00 0.00 H new ATOM 0 HH22 ARG A 7 25.415 3.435 -1.273 1.00 0.00 H new ATOM 97 N CYS A 8 17.974 9.359 -3.375 1.00 0.00 N ATOM 98 CA CYS A 8 16.628 9.866 -3.772 1.00 0.00 C ATOM 99 C CYS A 8 16.569 11.188 -4.619 1.00 0.00 C ATOM 100 O CYS A 8 15.957 11.202 -5.691 1.00 0.00 O ATOM 101 CB CYS A 8 15.776 9.905 -2.485 1.00 0.00 C ATOM 102 SG CYS A 8 16.534 10.938 -1.214 1.00 0.00 S ATOM 0 H CYS A 8 18.085 9.233 -2.369 1.00 0.00 H new ATOM 0 HA CYS A 8 16.218 9.174 -4.508 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.782 10.286 -2.718 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.648 8.892 -2.102 1.00 0.00 H new ATOM 107 N ALA A 9 17.221 12.275 -4.175 1.00 0.00 N ATOM 108 CA ALA A 9 17.283 13.556 -4.925 1.00 0.00 C ATOM 109 C ALA A 9 18.594 14.339 -4.598 1.00 0.00 C ATOM 110 O ALA A 9 18.613 15.196 -3.709 1.00 0.00 O ATOM 111 CB ALA A 9 16.005 14.364 -4.619 1.00 0.00 C ATOM 0 H ALA A 9 17.722 12.298 -3.287 1.00 0.00 H new ATOM 0 HA ALA A 9 17.319 13.365 -5.997 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.033 15.309 -5.162 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.130 13.793 -4.930 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.947 14.562 -3.549 1.00 0.00 H new ATOM 117 N TRP A 10 19.678 14.069 -5.356 1.00 0.00 N ATOM 118 CA TRP A 10 20.958 14.844 -5.306 1.00 0.00 C ATOM 119 C TRP A 10 21.615 15.017 -3.888 1.00 0.00 C ATOM 120 O TRP A 10 22.312 14.115 -3.414 1.00 0.00 O ATOM 121 CB TRP A 10 20.935 16.071 -6.280 1.00 0.00 C ATOM 122 CG TRP A 10 19.825 17.135 -6.142 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.500 17.008 -6.623 1.00 0.00 C ATOM 124 CD2 TRP A 10 19.877 18.389 -5.558 1.00 0.00 C ATOM 125 NE1 TRP A 10 17.711 18.131 -6.312 1.00 0.00 N ATOM 126 CE2 TRP A 10 18.589 18.974 -5.656 1.00 0.00 C ATOM 127 CE3 TRP A 10 20.939 19.095 -4.939 1.00 0.00 C ATOM 128 CZ2 TRP A 10 18.351 20.256 -5.117 1.00 0.00 C ATOM 129 CZ3 TRP A 10 20.679 20.368 -4.427 1.00 0.00 C ATOM 130 CH2 TRP A 10 19.406 20.939 -4.513 1.00 0.00 C ATOM 0 H TRP A 10 19.700 13.303 -6.029 1.00 0.00 H new ATOM 0 HA TRP A 10 21.731 14.202 -5.728 1.00 0.00 H new ATOM 0 HB2 TRP A 10 21.892 16.584 -6.181 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.887 15.680 -7.296 1.00 0.00 H new ATOM 0 HD1 TRP A 10 18.136 16.148 -7.166 1.00 0.00 H new ATOM 0 HE1 TRP A 10 16.725 18.286 -6.521 1.00 0.00 H new ATOM 0 HE3 TRP A 10 21.924 18.659 -4.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 17.368 20.701 -5.171 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 21.477 20.922 -3.955 1.00 0.00 H new ATOM 0 HH2 TRP A 10 19.237 21.925 -4.105 1.00 0.00 H new ATOM 141 N ARG A 11 21.395 16.158 -3.229 1.00 0.00 N ATOM 142 CA ARG A 11 21.541 16.300 -1.752 1.00 0.00 C ATOM 143 C ARG A 11 20.629 17.496 -1.306 1.00 0.00 C ATOM 144 O ARG A 11 21.114 18.609 -1.071 1.00 0.00 O ATOM 145 CB ARG A 11 23.046 16.465 -1.380 1.00 0.00 C ATOM 146 CG ARG A 11 23.344 16.543 0.135 1.00 0.00 C ATOM 147 CD ARG A 11 24.841 16.768 0.410 1.00 0.00 C ATOM 148 NE ARG A 11 25.080 16.922 1.871 1.00 0.00 N ATOM 149 CZ ARG A 11 25.050 18.066 2.554 1.00 0.00 C ATOM 150 NH1 ARG A 11 24.867 19.235 2.027 1.00 0.00 N ATOM 151 NH2 ARG A 11 25.221 18.018 3.825 1.00 0.00 N ATOM 0 H ARG A 11 21.109 17.020 -3.693 1.00 0.00 H new ATOM 0 HA ARG A 11 21.212 15.411 -1.214 1.00 0.00 H new ATOM 0 HB2 ARG A 11 23.602 15.627 -1.801 1.00 0.00 H new ATOM 0 HB3 ARG A 11 23.424 17.370 -1.856 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.767 17.354 0.578 1.00 0.00 H new ATOM 0 HG3 ARG A 11 23.020 15.621 0.618 1.00 0.00 H new ATOM 0 HD2 ARG A 11 25.419 15.927 0.027 1.00 0.00 H new ATOM 0 HD3 ARG A 11 25.185 17.658 -0.118 1.00 0.00 H new ATOM 0 HE ARG A 11 25.286 16.073 2.398 1.00 0.00 H new ATOM 0 HH11 ARG A 11 24.733 19.325 1.020 1.00 0.00 H new ATOM 0 HH12 ARG A 11 24.857 20.065 2.619 1.00 0.00 H new ATOM 0 HH21 ARG A 11 25.375 17.121 4.285 1.00 0.00 H new ATOM 0 HH22 ARG A 11 25.203 18.877 4.375 1.00 0.00 H new ATOM 164 N CYS A 12 19.302 17.299 -1.232 1.00 0.00 N ATOM 165 CA CYS A 12 18.337 18.429 -1.134 1.00 0.00 C ATOM 166 C CYS A 12 17.815 18.698 0.320 1.00 0.00 C ATOM 167 O CYS A 12 16.675 18.439 0.702 1.00 0.00 O ATOM 168 CB CYS A 12 17.250 18.120 -2.186 1.00 0.00 C ATOM 169 SG CYS A 12 16.302 19.612 -2.542 1.00 0.00 S ATOM 0 H CYS A 12 18.866 16.377 -1.237 1.00 0.00 H new ATOM 0 HA CYS A 12 18.810 19.386 -1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 12 17.711 17.745 -3.099 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.588 17.336 -1.818 1.00 0.00 H new