USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 83 hydrogens (2 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 46:sc= 0.00608 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.694 13.766 -3.970 1.00 0.00 N ATOM 2 CA GLY A 1 10.759 15.252 -4.042 1.00 0.00 C ATOM 3 C GLY A 1 12.107 15.838 -3.583 1.00 0.00 C ATOM 4 O GLY A 1 13.160 15.425 -4.070 1.00 0.00 O ATOM 0 H1 GLY A 1 9.760 13.443 -4.294 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.432 13.356 -4.578 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.845 13.459 -2.988 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.568 15.565 -5.068 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.963 15.671 -3.427 1.00 0.00 H new ATOM 9 N CYS A 2 12.097 16.808 -2.662 1.00 0.00 N ATOM 10 CA CYS A 2 13.350 17.364 -2.073 1.00 0.00 C ATOM 11 C CYS A 2 13.765 16.638 -0.748 1.00 0.00 C ATOM 12 O CYS A 2 13.602 17.158 0.361 1.00 0.00 O ATOM 13 CB CYS A 2 13.145 18.884 -1.924 1.00 0.00 C ATOM 14 SG CYS A 2 14.675 19.674 -1.380 1.00 0.00 S ATOM 0 H CYS A 2 11.243 17.233 -2.300 1.00 0.00 H new ATOM 0 HA CYS A 2 14.200 17.183 -2.731 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.827 19.310 -2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.350 19.082 -1.205 1.00 0.00 H new ATOM 19 N CYS A 3 14.314 15.418 -0.867 1.00 0.00 N ATOM 20 CA CYS A 3 14.854 14.663 0.293 1.00 0.00 C ATOM 21 C CYS A 3 16.279 15.136 0.730 1.00 0.00 C ATOM 22 O CYS A 3 17.174 15.281 -0.112 1.00 0.00 O ATOM 23 CB CYS A 3 14.858 13.174 -0.119 1.00 0.00 C ATOM 24 SG CYS A 3 16.127 12.860 -1.365 1.00 0.00 S ATOM 0 H CYS A 3 14.399 14.925 -1.756 1.00 0.00 H new ATOM 0 HA CYS A 3 14.227 14.837 1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.038 12.550 0.756 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.879 12.897 -0.512 1.00 0.00 H new ATOM 29 N SER A 4 16.533 15.292 2.041 1.00 0.00 N ATOM 30 CA SER A 4 17.916 15.536 2.559 1.00 0.00 C ATOM 31 C SER A 4 18.797 14.236 2.668 1.00 0.00 C ATOM 32 O SER A 4 19.209 13.794 3.749 1.00 0.00 O ATOM 33 CB SER A 4 17.793 16.371 3.857 1.00 0.00 C ATOM 34 OG SER A 4 17.109 15.683 4.911 1.00 0.00 O ATOM 0 H SER A 4 15.815 15.256 2.765 1.00 0.00 H new ATOM 0 HA SER A 4 18.488 16.116 1.835 1.00 0.00 H new ATOM 0 HB2 SER A 4 18.791 16.646 4.200 1.00 0.00 H new ATOM 0 HB3 SER A 4 17.265 17.298 3.635 1.00 0.00 H new ATOM 0 HG SER A 4 17.454 14.768 4.982 1.00 0.00 H new ATOM 40 N ASP A 5 19.061 13.605 1.509 1.00 0.00 N ATOM 41 CA ASP A 5 19.782 12.307 1.393 1.00 0.00 C ATOM 42 C ASP A 5 20.351 12.100 -0.064 1.00 0.00 C ATOM 43 O ASP A 5 20.040 12.827 -1.013 1.00 0.00 O ATOM 44 CB ASP A 5 18.846 11.146 1.874 1.00 0.00 C ATOM 45 CG ASP A 5 19.560 9.961 2.527 1.00 0.00 C ATOM 46 OD1 ASP A 5 20.718 9.627 2.292 1.00 0.00 O ATOM 47 OD2 ASP A 5 18.769 9.322 3.427 1.00 0.00 O ATOM 0 H ASP A 5 18.777 13.983 0.605 1.00 0.00 H new ATOM 0 HA ASP A 5 20.655 12.308 2.045 1.00 0.00 H new ATOM 0 HB2 ASP A 5 18.126 11.552 2.585 1.00 0.00 H new ATOM 0 HB3 ASP A 5 18.278 10.781 1.018 1.00 0.00 H new ATOM 53 N LYS A 6 21.205 11.084 -0.225 1.00 0.00 N ATOM 54 CA LYS A 6 22.115 10.933 -1.392 1.00 0.00 C ATOM 55 C LYS A 6 21.475 10.509 -2.764 1.00 0.00 C ATOM 56 O LYS A 6 21.578 11.231 -3.761 1.00 0.00 O ATOM 57 CB LYS A 6 23.204 9.956 -0.850 1.00 0.00 C ATOM 58 CG LYS A 6 24.443 9.724 -1.739 1.00 0.00 C ATOM 59 CD LYS A 6 25.286 10.985 -2.019 1.00 0.00 C ATOM 60 CE LYS A 6 25.864 11.659 -0.761 1.00 0.00 C ATOM 61 NZ LYS A 6 26.769 12.756 -1.151 1.00 0.00 N ATOM 0 H LYS A 6 21.294 10.328 0.454 1.00 0.00 H new ATOM 0 HA LYS A 6 22.506 11.900 -1.708 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.545 10.331 0.115 1.00 0.00 H new ATOM 0 HB3 LYS A 6 22.732 8.990 -0.668 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.079 8.978 -1.263 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.116 9.304 -2.690 1.00 0.00 H new ATOM 0 HD2 LYS A 6 26.108 10.717 -2.682 1.00 0.00 H new ATOM 0 HD3 LYS A 6 24.669 11.708 -2.552 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.055 12.046 -0.141 1.00 0.00 H new ATOM 0 HE3 LYS A 6 26.404 10.927 -0.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 27.156 13.207 -0.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 27.548 12.376 -1.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 26.242 13.460 -1.706 1.00 0.00 H new ATOM 74 N ARG A 7 20.864 9.317 -2.845 1.00 0.00 N ATOM 75 CA ARG A 7 20.348 8.753 -4.131 1.00 0.00 C ATOM 76 C ARG A 7 18.904 9.180 -4.555 1.00 0.00 C ATOM 77 O ARG A 7 18.654 9.308 -5.757 1.00 0.00 O ATOM 78 CB ARG A 7 20.522 7.216 -4.091 1.00 0.00 C ATOM 79 CG ARG A 7 21.986 6.742 -4.287 1.00 0.00 C ATOM 80 CD ARG A 7 22.169 5.245 -4.009 1.00 0.00 C ATOM 81 NE ARG A 7 22.286 5.012 -2.546 1.00 0.00 N ATOM 82 CZ ARG A 7 22.127 3.840 -1.946 1.00 0.00 C ATOM 83 NH1 ARG A 7 21.825 2.733 -2.554 1.00 0.00 N ATOM 84 NH2 ARG A 7 22.287 3.806 -0.676 1.00 0.00 N ATOM 0 H ARG A 7 20.708 8.712 -2.039 1.00 0.00 H new ATOM 0 HA ARG A 7 20.949 9.196 -4.925 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.155 6.844 -3.134 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.899 6.770 -4.866 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.299 6.958 -5.308 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.639 7.312 -3.626 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.323 4.686 -4.408 1.00 0.00 H new ATOM 0 HD3 ARG A 7 23.061 4.878 -4.517 1.00 0.00 H new ATOM 0 HE ARG A 7 22.506 5.816 -1.958 1.00 0.00 H new ATOM 0 HH11 ARG A 7 21.693 2.726 -3.565 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.720 1.870 -2.020 1.00 0.00 H new ATOM 0 HH21 ARG A 7 22.527 4.658 -0.169 1.00 0.00 H new ATOM 0 HH22 ARG A 7 22.175 2.927 -0.171 1.00 0.00 H new ATOM 97 N CYS A 8 17.972 9.415 -3.615 1.00 0.00 N ATOM 98 CA CYS A 8 16.629 9.979 -3.919 1.00 0.00 C ATOM 99 C CYS A 8 16.592 11.344 -4.699 1.00 0.00 C ATOM 100 O CYS A 8 15.937 11.438 -5.741 1.00 0.00 O ATOM 101 CB CYS A 8 15.860 9.993 -2.579 1.00 0.00 C ATOM 102 SG CYS A 8 16.715 10.951 -1.309 1.00 0.00 S ATOM 0 H CYS A 8 18.120 9.223 -2.624 1.00 0.00 H new ATOM 0 HA CYS A 8 16.141 9.341 -4.656 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.865 10.410 -2.738 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.725 8.969 -2.229 1.00 0.00 H new ATOM 107 N ALA A 9 17.290 12.386 -4.218 1.00 0.00 N ATOM 108 CA ALA A 9 17.369 13.702 -4.903 1.00 0.00 C ATOM 109 C ALA A 9 18.718 14.429 -4.612 1.00 0.00 C ATOM 110 O ALA A 9 18.770 15.333 -3.774 1.00 0.00 O ATOM 111 CB ALA A 9 16.140 14.527 -4.474 1.00 0.00 C ATOM 0 H ALA A 9 17.817 12.348 -3.346 1.00 0.00 H new ATOM 0 HA ALA A 9 17.352 13.567 -5.984 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.168 15.502 -4.961 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.230 14.002 -4.765 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.151 14.661 -3.392 1.00 0.00 H new ATOM 117 N TRP A 10 19.797 14.063 -5.335 1.00 0.00 N ATOM 118 CA TRP A 10 21.133 14.748 -5.269 1.00 0.00 C ATOM 119 C TRP A 10 21.747 14.918 -3.833 1.00 0.00 C ATOM 120 O TRP A 10 22.404 14.004 -3.329 1.00 0.00 O ATOM 121 CB TRP A 10 21.249 15.936 -6.287 1.00 0.00 C ATOM 122 CG TRP A 10 20.140 17.004 -6.313 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.925 16.888 -7.028 1.00 0.00 C ATOM 124 CD2 TRP A 10 20.056 18.207 -5.637 1.00 0.00 C ATOM 125 NE1 TRP A 10 18.066 17.975 -6.783 1.00 0.00 N ATOM 126 CE2 TRP A 10 18.782 18.771 -5.907 1.00 0.00 C ATOM 127 CE3 TRP A 10 20.974 18.886 -4.796 1.00 0.00 C ATOM 128 CZ2 TRP A 10 18.406 19.991 -5.313 1.00 0.00 C ATOM 129 CZ3 TRP A 10 20.580 20.094 -4.219 1.00 0.00 C ATOM 130 CH2 TRP A 10 19.312 20.633 -4.469 1.00 0.00 C ATOM 0 H TRP A 10 19.780 13.281 -5.989 1.00 0.00 H new ATOM 0 HA TRP A 10 21.867 14.039 -5.652 1.00 0.00 H new ATOM 0 HB2 TRP A 10 22.193 16.446 -6.093 1.00 0.00 H new ATOM 0 HB3 TRP A 10 21.318 15.508 -7.287 1.00 0.00 H new ATOM 0 HD1 TRP A 10 18.685 16.064 -7.683 1.00 0.00 H new ATOM 0 HE1 TRP A 10 17.133 18.138 -7.163 1.00 0.00 H new ATOM 0 HE3 TRP A 10 21.956 18.478 -4.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 17.435 20.421 -5.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 21.263 20.621 -3.570 1.00 0.00 H new ATOM 0 HH2 TRP A 10 19.030 21.564 -3.999 1.00 0.00 H new ATOM 141 N ARG A 11 21.508 16.053 -3.164 1.00 0.00 N ATOM 142 CA ARG A 11 21.450 16.117 -1.675 1.00 0.00 C ATOM 143 C ARG A 11 20.554 17.334 -1.251 1.00 0.00 C ATOM 144 O ARG A 11 21.053 18.381 -0.821 1.00 0.00 O ATOM 145 CB ARG A 11 22.890 16.127 -1.085 1.00 0.00 C ATOM 146 CG ARG A 11 22.972 15.753 0.410 1.00 0.00 C ATOM 147 CD ARG A 11 24.428 15.506 0.828 1.00 0.00 C ATOM 148 NE ARG A 11 24.492 15.130 2.262 1.00 0.00 N ATOM 149 CZ ARG A 11 24.690 15.969 3.274 1.00 0.00 C ATOM 150 NH1 ARG A 11 24.823 17.255 3.149 1.00 0.00 N ATOM 151 NH2 ARG A 11 24.767 15.462 4.449 1.00 0.00 N ATOM 0 H ARG A 11 21.349 16.951 -3.622 1.00 0.00 H new ATOM 0 HA ARG A 11 20.977 15.229 -1.255 1.00 0.00 H new ATOM 0 HB2 ARG A 11 23.507 15.432 -1.655 1.00 0.00 H new ATOM 0 HB3 ARG A 11 23.318 17.120 -1.222 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.546 16.554 1.014 1.00 0.00 H new ATOM 0 HG3 ARG A 11 22.377 14.859 0.600 1.00 0.00 H new ATOM 0 HD2 ARG A 11 24.860 14.714 0.217 1.00 0.00 H new ATOM 0 HD3 ARG A 11 25.022 16.403 0.653 1.00 0.00 H new ATOM 0 HE ARG A 11 24.374 14.143 2.491 1.00 0.00 H new ATOM 0 HH11 ARG A 11 24.778 17.685 2.225 1.00 0.00 H new ATOM 0 HH12 ARG A 11 24.973 17.835 3.975 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.677 14.454 4.576 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.918 16.067 5.256 1.00 0.00 H new ATOM 164 N CYS A 12 19.224 17.229 -1.413 1.00 0.00 N ATOM 165 CA CYS A 12 18.320 18.410 -1.471 1.00 0.00 C ATOM 166 C CYS A 12 17.887 18.993 -0.085 1.00 0.00 C ATOM 167 O CYS A 12 16.928 18.582 0.570 1.00 0.00 O ATOM 168 CB CYS A 12 17.137 17.996 -2.371 1.00 0.00 C ATOM 169 SG CYS A 12 16.112 19.433 -2.755 1.00 0.00 S ATOM 0 H CYS A 12 18.741 16.336 -1.507 1.00 0.00 H new ATOM 0 HA CYS A 12 18.858 19.260 -1.892 1.00 0.00 H new ATOM 0 HB2 CYS A 12 17.511 17.550 -3.293 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.538 17.236 -1.869 1.00 0.00 H new HETATM 174 N NH2 A 13 18.563 20.014 0.401 1.00 0.00 N TER 177 NH2 A 13