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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.602 15.082 3.859 1.00 0.00 N ATOM 2 CA GLY A 1 6.734 15.556 2.749 1.00 0.00 C ATOM 3 C GLY A 1 6.566 14.580 1.573 1.00 0.00 C ATOM 4 O GLY A 1 5.994 13.499 1.730 1.00 0.00 O ATOM 0 H1 GLY A 1 7.649 15.811 4.599 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.207 14.207 4.260 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.559 14.895 3.496 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.748 15.782 3.154 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.143 16.491 2.366 1.00 0.00 H new ATOM 9 N CYS A 2 7.069 14.961 0.393 1.00 0.00 N ATOM 10 CA CYS A 2 7.010 14.111 -0.826 1.00 0.00 C ATOM 11 C CYS A 2 8.265 13.173 -0.917 1.00 0.00 C ATOM 12 O CYS A 2 8.311 12.168 -0.200 1.00 0.00 O ATOM 13 CB CYS A 2 6.733 15.093 -1.986 1.00 0.00 C ATOM 14 SG CYS A 2 6.727 14.219 -3.560 1.00 0.00 S ATOM 0 H CYS A 2 7.528 15.860 0.245 1.00 0.00 H new ATOM 0 HA CYS A 2 6.209 13.372 -0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.773 15.586 -1.833 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.493 15.874 -1.999 1.00 0.00 H new ATOM 19 N CYS A 3 9.301 13.481 -1.717 1.00 0.00 N ATOM 20 CA CYS A 3 10.614 12.788 -1.640 1.00 0.00 C ATOM 21 C CYS A 3 11.488 13.292 -0.443 1.00 0.00 C ATOM 22 O CYS A 3 11.772 12.494 0.451 1.00 0.00 O ATOM 23 CB CYS A 3 11.279 12.888 -3.029 1.00 0.00 C ATOM 24 SG CYS A 3 12.870 12.041 -3.045 1.00 0.00 S ATOM 0 H CYS A 3 9.261 14.209 -2.431 1.00 0.00 H new ATOM 0 HA CYS A 3 10.483 11.731 -1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.623 12.452 -3.783 1.00 0.00 H new ATOM 0 HB3 CYS A 3 11.418 13.936 -3.295 1.00 0.00 H new ATOM 29 N SER A 4 11.899 14.581 -0.398 1.00 0.00 N ATOM 30 CA SER A 4 12.713 15.168 0.717 1.00 0.00 C ATOM 31 C SER A 4 13.997 14.352 1.106 1.00 0.00 C ATOM 32 O SER A 4 14.072 13.722 2.164 1.00 0.00 O ATOM 33 CB SER A 4 11.769 15.504 1.902 1.00 0.00 C ATOM 34 OG SER A 4 12.478 16.125 2.978 1.00 0.00 O ATOM 0 H SER A 4 11.680 15.254 -1.132 1.00 0.00 H new ATOM 0 HA SER A 4 13.158 16.096 0.359 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.974 16.166 1.559 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.292 14.591 2.258 1.00 0.00 H new ATOM 0 HG SER A 4 11.855 16.325 3.708 1.00 0.00 H new ATOM 40 N ASP A 5 14.978 14.285 0.196 1.00 0.00 N ATOM 41 CA ASP A 5 16.022 13.219 0.208 1.00 0.00 C ATOM 42 C ASP A 5 17.416 13.752 -0.301 1.00 0.00 C ATOM 43 O ASP A 5 17.424 14.655 -1.146 1.00 0.00 O ATOM 44 CB ASP A 5 15.455 12.068 -0.679 1.00 0.00 C ATOM 45 CG ASP A 5 16.131 10.720 -0.462 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.174 10.398 -1.022 1.00 0.00 O ATOM 47 OD2 ASP A 5 15.488 9.941 0.457 1.00 0.00 O ATOM 0 H ASP A 5 15.081 14.954 -0.567 1.00 0.00 H new ATOM 0 HA ASP A 5 16.223 12.865 1.219 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.388 11.963 -0.480 1.00 0.00 H new ATOM 0 HB3 ASP A 5 15.557 12.348 -1.727 1.00 0.00 H new ATOM 53 N PRO A 6 18.604 13.189 0.075 1.00 0.00 N ATOM 54 CA PRO A 6 19.893 13.449 -0.646 1.00 0.00 C ATOM 55 C PRO A 6 19.935 13.336 -2.212 1.00 0.00 C ATOM 56 O PRO A 6 20.538 14.188 -2.872 1.00 0.00 O ATOM 57 CB PRO A 6 20.855 12.477 0.060 1.00 0.00 C ATOM 58 CG PRO A 6 20.274 12.302 1.462 1.00 0.00 C ATOM 59 CD PRO A 6 18.766 12.320 1.260 1.00 0.00 C ATOM 0 HA PRO A 6 20.144 14.507 -0.577 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.911 11.524 -0.466 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.867 12.880 0.099 1.00 0.00 H new ATOM 0 HG2 PRO A 6 20.602 11.365 1.913 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.594 13.105 2.126 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.369 11.320 1.085 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.246 12.721 2.130 1.00 0.00 H new ATOM 67 N ARG A 7 19.253 12.346 -2.814 1.00 0.00 N ATOM 68 CA ARG A 7 18.934 12.345 -4.279 1.00 0.00 C ATOM 69 C ARG A 7 17.989 13.501 -4.794 1.00 0.00 C ATOM 70 O ARG A 7 18.200 14.028 -5.888 1.00 0.00 O ATOM 71 CB ARG A 7 18.439 10.919 -4.666 1.00 0.00 C ATOM 72 CG ARG A 7 16.949 10.593 -4.395 1.00 0.00 C ATOM 73 CD ARG A 7 16.571 9.122 -4.596 1.00 0.00 C ATOM 74 NE ARG A 7 15.139 8.976 -4.216 1.00 0.00 N ATOM 75 CZ ARG A 7 14.673 8.355 -3.137 1.00 0.00 C ATOM 76 NH1 ARG A 7 15.403 7.711 -2.279 1.00 0.00 N ATOM 77 NH2 ARG A 7 13.408 8.398 -2.922 1.00 0.00 N ATOM 0 H ARG A 7 18.904 11.526 -2.318 1.00 0.00 H new ATOM 0 HA ARG A 7 19.857 12.585 -4.807 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.630 10.771 -5.729 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.048 10.192 -4.129 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.708 10.880 -3.371 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.331 11.206 -5.051 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.726 8.824 -5.633 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.199 8.477 -3.982 1.00 0.00 H new ATOM 0 HE ARG A 7 14.450 9.392 -4.843 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.413 7.656 -2.409 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.967 7.260 -1.475 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.797 8.897 -3.569 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.014 7.933 -2.104 1.00 0.00 H new ATOM 90 N CYS A 8 16.950 13.864 -4.017 1.00 0.00 N ATOM 91 CA CYS A 8 15.974 14.922 -4.368 1.00 0.00 C ATOM 92 C CYS A 8 16.381 16.328 -3.806 1.00 0.00 C ATOM 93 O CYS A 8 15.940 16.736 -2.722 1.00 0.00 O ATOM 94 CB CYS A 8 14.621 14.450 -3.780 1.00 0.00 C ATOM 95 SG CYS A 8 14.035 12.877 -4.441 1.00 0.00 S ATOM 0 H CYS A 8 16.760 13.427 -3.115 1.00 0.00 H new ATOM 0 HA CYS A 8 15.924 15.057 -5.448 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.719 14.363 -2.698 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.868 15.215 -3.971 1.00 0.00 H new ATOM 100 N ALA A 9 17.197 17.087 -4.552 1.00 0.00 N ATOM 101 CA ALA A 9 17.636 18.448 -4.140 1.00 0.00 C ATOM 102 C ALA A 9 16.541 19.538 -4.388 1.00 0.00 C ATOM 103 O ALA A 9 15.876 19.956 -3.435 1.00 0.00 O ATOM 104 CB ALA A 9 18.993 18.689 -4.824 1.00 0.00 C ATOM 0 H ALA A 9 17.574 16.787 -5.451 1.00 0.00 H new ATOM 0 HA ALA A 9 17.774 18.523 -3.061 1.00 0.00 H new ATOM 0 HB1 ALA A 9 19.365 19.678 -4.556 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.705 17.932 -4.496 1.00 0.00 H new ATOM 0 HB3 ALA A 9 18.871 18.628 -5.905 1.00 0.00 H new ATOM 110 N TRP A 10 16.291 19.928 -5.649 1.00 0.00 N ATOM 111 CA TRP A 10 15.016 20.576 -6.054 1.00 0.00 C ATOM 112 C TRP A 10 14.220 19.617 -7.000 1.00 0.00 C ATOM 113 O TRP A 10 14.241 19.743 -8.227 1.00 0.00 O ATOM 114 CB TRP A 10 15.350 21.964 -6.662 1.00 0.00 C ATOM 115 CG TRP A 10 14.152 22.910 -6.684 1.00 0.00 C ATOM 116 CD1 TRP A 10 13.299 23.179 -7.773 1.00 0.00 C ATOM 117 CD2 TRP A 10 13.649 23.632 -5.620 1.00 0.00 C ATOM 118 NE1 TRP A 10 12.256 24.053 -7.403 1.00 0.00 N ATOM 119 CE2 TRP A 10 12.505 24.329 -6.069 1.00 0.00 C ATOM 120 CE3 TRP A 10 14.063 23.716 -4.266 1.00 0.00 C ATOM 121 CZ2 TRP A 10 11.771 25.130 -5.172 1.00 0.00 C ATOM 122 CZ3 TRP A 10 13.331 24.529 -3.398 1.00 0.00 C ATOM 123 CH2 TRP A 10 12.204 25.232 -3.846 1.00 0.00 C ATOM 0 H TRP A 10 16.954 19.808 -6.415 1.00 0.00 H new ATOM 0 HA TRP A 10 14.355 20.757 -5.206 1.00 0.00 H new ATOM 0 HB2 TRP A 10 16.156 22.421 -6.088 1.00 0.00 H new ATOM 0 HB3 TRP A 10 15.719 21.830 -7.679 1.00 0.00 H new ATOM 0 HD1 TRP A 10 13.428 22.769 -8.764 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.494 24.402 -7.984 1.00 0.00 H new ATOM 0 HE3 TRP A 10 14.923 23.165 -3.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 10.888 25.657 -5.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 13.638 24.617 -2.366 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.662 25.862 -3.157 1.00 0.00 H new ATOM 134 N ARG A 11 13.506 18.649 -6.408 1.00 0.00 N ATOM 135 CA ARG A 11 12.745 17.606 -7.152 1.00 0.00 C ATOM 136 C ARG A 11 11.295 17.498 -6.575 1.00 0.00 C ATOM 137 O ARG A 11 10.373 18.071 -7.162 1.00 0.00 O ATOM 138 CB ARG A 11 13.636 16.332 -7.164 1.00 0.00 C ATOM 139 CG ARG A 11 13.019 15.079 -7.823 1.00 0.00 C ATOM 140 CD ARG A 11 14.041 13.935 -7.913 1.00 0.00 C ATOM 141 NE ARG A 11 13.355 12.720 -8.420 1.00 0.00 N ATOM 142 CZ ARG A 11 13.774 11.469 -8.233 1.00 0.00 C ATOM 143 NH1 ARG A 11 14.908 11.146 -7.687 1.00 0.00 N ATOM 144 NH2 ARG A 11 13.000 10.511 -8.606 1.00 0.00 N ATOM 0 H ARG A 11 13.433 18.557 -5.395 1.00 0.00 H new ATOM 0 HA ARG A 11 12.554 17.836 -8.200 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.566 16.569 -7.680 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.896 16.086 -6.135 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.153 14.752 -7.247 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.661 15.329 -8.822 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.859 14.211 -8.578 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.478 13.741 -6.933 1.00 0.00 H new ATOM 0 HE ARG A 11 12.496 12.853 -8.953 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.546 11.875 -7.368 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.160 10.164 -7.578 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.097 10.721 -9.030 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.290 9.542 -8.477 1.00 0.00 H new ATOM 157 N CYS A 12 11.080 16.806 -5.438 1.00 0.00 N ATOM 158 CA CYS A 12 9.743 16.709 -4.801 1.00 0.00 C ATOM 159 C CYS A 12 9.867 16.860 -3.261 1.00 0.00 C ATOM 160 O CYS A 12 10.589 16.163 -2.549 1.00 0.00 O ATOM 161 CB CYS A 12 9.094 15.379 -5.243 1.00 0.00 C ATOM 162 SG CYS A 12 7.307 15.463 -5.009 1.00 0.00 S ATOM 163 OXT CYS A 12 9.074 17.850 -2.764 1.00 0.00 O ATOM 0 H CYS A 12 11.814 16.304 -4.938 1.00 0.00 H new ATOM 0 HA CYS A 12 9.091 17.521 -5.123 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.324 15.182 -6.290 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.507 14.552 -4.665 1.00 0.00 H new TER 169 CYS A 12