USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 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 ASP N :NH3+ -176:sc= 0.379 (180deg=0.199) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= -0.242 K(o=-0.24,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.296 -5.564 5.979 1.00 0.16 N ATOM 2 CA ASP A 1 -1.338 -5.375 4.867 1.00 0.13 C ATOM 3 C ASP A 1 -1.039 -3.902 4.573 1.00 0.08 C ATOM 4 O ASP A 1 -0.400 -3.594 3.573 1.00 0.18 O ATOM 5 CB ASP A 1 -1.842 -6.083 3.601 1.00 0.25 C ATOM 6 CG ASP A 1 -2.204 -7.522 3.940 1.00 0.32 C ATOM 7 OD1 ASP A 1 -1.670 -7.971 4.979 1.00 1.40 O ATOM 8 OD2 ASP A 1 -3.095 -8.075 3.269 1.00 1.58 O ATOM 0 H1 ASP A 1 -2.405 -6.580 6.174 1.00 0.16 H new ATOM 0 H2 ASP A 1 -1.939 -5.084 6.830 1.00 0.16 H new ATOM 0 H3 ASP A 1 -3.218 -5.161 5.715 1.00 0.16 H new ATOM 0 HA ASP A 1 -0.398 -5.824 5.186 1.00 0.13 H new ATOM 0 HB2 ASP A 1 -2.712 -5.562 3.201 1.00 0.25 H new ATOM 0 HB3 ASP A 1 -1.074 -6.062 2.828 1.00 0.25 H new ATOM 15 N ARG A 2 -1.440 -2.947 5.426 1.00 0.13 N ATOM 16 CA ARG A 2 -1.334 -1.530 5.090 1.00 0.12 C ATOM 17 C ARG A 2 0.013 -0.968 5.542 1.00 0.15 C ATOM 18 O ARG A 2 0.087 0.125 6.097 1.00 0.22 O ATOM 19 CB ARG A 2 -2.513 -0.748 5.689 1.00 0.18 C ATOM 20 CG ARG A 2 -2.756 0.520 4.859 1.00 0.31 C ATOM 21 CD ARG A 2 -3.817 1.415 5.506 1.00 0.34 C ATOM 22 NE ARG A 2 -3.256 2.227 6.597 1.00 1.57 N ATOM 23 CZ ARG A 2 -3.934 3.176 7.258 1.00 2.24 C ATOM 24 NH1 ARG A 2 -5.235 3.352 7.024 1.00 2.05 N ATOM 25 NH2 ARG A 2 -3.311 3.952 8.146 1.00 3.75 N ATOM 0 H ARG A 2 -1.837 -3.134 6.347 1.00 0.13 H new ATOM 0 HA ARG A 2 -1.383 -1.419 4.007 1.00 0.12 H new ATOM 0 HB2 ARG A 2 -3.409 -1.368 5.697 1.00 0.18 H new ATOM 0 HB3 ARG A 2 -2.300 -0.483 6.725 1.00 0.18 H new ATOM 0 HG2 ARG A 2 -1.823 1.074 4.757 1.00 0.31 H new ATOM 0 HG3 ARG A 2 -3.074 0.244 3.854 1.00 0.31 H new ATOM 0 HD2 ARG A 2 -4.249 2.071 4.750 1.00 0.34 H new ATOM 0 HD3 ARG A 2 -4.627 0.797 5.893 1.00 0.34 H new ATOM 0 HE ARG A 2 -2.288 2.057 6.868 1.00 1.57 H new ATOM 0 HH11 ARG A 2 -5.715 2.764 6.342 1.00 2.05 H new ATOM 0 HH12 ARG A 2 -5.751 4.074 7.527 1.00 2.05 H new ATOM 0 HH21 ARG A 2 -2.315 3.825 8.324 1.00 3.75 H new ATOM 0 HH22 ARG A 2 -3.831 4.673 8.647 1.00 3.75 H new ATOM 39 N VAL A 3 1.069 -1.737 5.302 1.00 0.17 N ATOM 40 CA VAL A 3 2.451 -1.376 5.556 1.00 0.21 C ATOM 41 C VAL A 3 3.082 -0.916 4.248 1.00 0.20 C ATOM 42 O VAL A 3 3.999 -0.102 4.254 1.00 0.22 O ATOM 43 CB VAL A 3 3.157 -2.596 6.175 1.00 0.24 C ATOM 44 CG1 VAL A 3 4.686 -2.502 6.169 1.00 0.32 C ATOM 45 CG2 VAL A 3 2.683 -2.775 7.622 1.00 0.29 C ATOM 0 H VAL A 3 0.976 -2.673 4.906 1.00 0.17 H new ATOM 0 HA VAL A 3 2.540 -0.550 6.262 1.00 0.21 H new ATOM 0 HB VAL A 3 2.890 -3.450 5.552 1.00 0.24 H new ATOM 0 HG11 VAL A 3 5.107 -3.399 6.622 1.00 0.32 H new ATOM 0 HG12 VAL A 3 5.041 -2.413 5.142 1.00 0.32 H new ATOM 0 HG13 VAL A 3 4.999 -1.627 6.739 1.00 0.32 H new ATOM 0 HG21 VAL A 3 3.181 -3.638 8.064 1.00 0.29 H new ATOM 0 HG22 VAL A 3 2.926 -1.882 8.198 1.00 0.29 H new ATOM 0 HG23 VAL A 3 1.604 -2.932 7.635 1.00 0.29 H new ATOM 55 N TYR A 4 2.585 -1.426 3.122 1.00 0.18 N ATOM 56 CA TYR A 4 3.153 -1.141 1.828 1.00 0.20 C ATOM 57 C TYR A 4 2.036 -1.206 0.801 1.00 0.18 C ATOM 58 O TYR A 4 1.756 -2.262 0.246 1.00 0.27 O ATOM 59 CB TYR A 4 4.248 -2.174 1.561 1.00 0.27 C ATOM 60 CG TYR A 4 4.750 -2.203 0.131 1.00 0.38 C ATOM 61 CD1 TYR A 4 5.460 -1.110 -0.399 1.00 1.39 C ATOM 62 CD2 TYR A 4 4.453 -3.308 -0.688 1.00 1.70 C ATOM 63 CE1 TYR A 4 5.881 -1.125 -1.742 1.00 1.39 C ATOM 64 CE2 TYR A 4 4.869 -3.330 -2.028 1.00 1.80 C ATOM 65 CZ TYR A 4 5.596 -2.243 -2.560 1.00 0.69 C ATOM 66 OH TYR A 4 5.989 -2.277 -3.864 1.00 0.87 O ATOM 0 H TYR A 4 1.777 -2.047 3.093 1.00 0.18 H new ATOM 0 HA TYR A 4 3.601 -0.148 1.777 1.00 0.20 H new ATOM 0 HB2 TYR A 4 5.089 -1.972 2.224 1.00 0.27 H new ATOM 0 HB3 TYR A 4 3.868 -3.162 1.819 1.00 0.27 H new ATOM 0 HD1 TYR A 4 5.682 -0.258 0.226 1.00 1.39 H new ATOM 0 HD2 TYR A 4 3.902 -4.144 -0.283 1.00 1.70 H new ATOM 0 HE1 TYR A 4 6.422 -0.283 -2.148 1.00 1.39 H new ATOM 0 HE2 TYR A 4 4.633 -4.179 -2.653 1.00 1.80 H new ATOM 0 HH TYR A 4 5.707 -3.124 -4.269 1.00 0.87 H new ATOM 76 N ILE A 5 1.386 -0.067 0.571 1.00 0.12 N ATOM 77 CA ILE A 5 0.340 0.075 -0.424 1.00 0.15 C ATOM 78 C ILE A 5 0.848 1.122 -1.391 1.00 0.22 C ATOM 79 O ILE A 5 1.407 2.131 -0.965 1.00 0.34 O ATOM 80 CB ILE A 5 -0.986 0.517 0.232 1.00 0.15 C ATOM 81 CG1 ILE A 5 -1.438 -0.479 1.305 1.00 0.14 C ATOM 82 CG2 ILE A 5 -2.155 0.701 -0.757 1.00 0.20 C ATOM 83 CD1 ILE A 5 -1.442 -1.922 0.791 1.00 0.14 C ATOM 0 H ILE A 5 1.579 0.794 1.083 1.00 0.12 H new ATOM 0 HA ILE A 5 0.128 -0.867 -0.929 1.00 0.15 H new ATOM 0 HB ILE A 5 -0.755 1.489 0.667 1.00 0.15 H new ATOM 0 HG12 ILE A 5 -0.777 -0.405 2.169 1.00 0.14 H new ATOM 0 HG13 ILE A 5 -2.439 -0.214 1.646 1.00 0.14 H new ATOM 0 HG21 ILE A 5 -3.047 1.012 -0.213 1.00 0.20 H new ATOM 0 HG22 ILE A 5 -1.894 1.463 -1.491 1.00 0.20 H new ATOM 0 HG23 ILE A 5 -2.352 -0.242 -1.267 1.00 0.20 H new ATOM 0 HD11 ILE A 5 -1.769 -2.591 1.587 1.00 0.14 H new ATOM 0 HD12 ILE A 5 -2.124 -2.005 -0.056 1.00 0.14 H new ATOM 0 HD13 ILE A 5 -0.436 -2.199 0.475 1.00 0.14 H new ATOM 95 N HIS A 6 0.642 0.891 -2.683 1.00 0.19 N ATOM 96 CA HIS A 6 1.090 1.798 -3.716 1.00 0.31 C ATOM 97 C HIS A 6 -0.104 2.124 -4.622 1.00 0.40 C ATOM 98 O HIS A 6 -0.219 1.611 -5.732 1.00 0.54 O ATOM 99 CB HIS A 6 2.287 1.162 -4.439 1.00 0.37 C ATOM 100 CG HIS A 6 2.047 -0.254 -4.902 1.00 0.35 C ATOM 101 ND1 HIS A 6 1.220 -0.614 -5.936 1.00 0.34 N ATOM 102 CD2 HIS A 6 2.501 -1.405 -4.316 1.00 0.38 C ATOM 103 CE1 HIS A 6 1.139 -1.949 -5.952 1.00 0.37 C ATOM 104 NE2 HIS A 6 1.913 -2.481 -4.992 1.00 0.40 N ATOM 0 H HIS A 6 0.158 0.066 -3.037 1.00 0.19 H new ATOM 0 HA HIS A 6 1.445 2.749 -3.318 1.00 0.31 H new ATOM 0 HB2 HIS A 6 2.544 1.776 -5.302 1.00 0.37 H new ATOM 0 HB3 HIS A 6 3.149 1.173 -3.771 1.00 0.37 H new ATOM 0 HD1 HIS A 6 0.750 0.024 -6.579 1.00 0.34 H new ATOM 0 HD2 HIS A 6 3.187 -1.471 -3.485 1.00 0.38 H new ATOM 0 HE1 HIS A 6 0.535 -2.520 -6.641 1.00 0.37 H new ATOM 112 N PRO A 7 -1.048 2.944 -4.149 1.00 0.38 N ATOM 113 CA PRO A 7 -2.251 3.231 -4.901 1.00 0.42 C ATOM 114 C PRO A 7 -1.892 4.142 -6.074 1.00 0.46 C ATOM 115 O PRO A 7 -1.807 5.360 -5.923 1.00 0.90 O ATOM 116 CB PRO A 7 -3.214 3.866 -3.899 1.00 0.49 C ATOM 117 CG PRO A 7 -2.290 4.517 -2.869 1.00 0.49 C ATOM 118 CD PRO A 7 -1.007 3.688 -2.904 1.00 0.37 C ATOM 0 HA PRO A 7 -2.722 2.352 -5.341 1.00 0.42 H new ATOM 0 HB2 PRO A 7 -3.862 4.601 -4.377 1.00 0.49 H new ATOM 0 HB3 PRO A 7 -3.863 3.120 -3.440 1.00 0.49 H new ATOM 0 HG2 PRO A 7 -2.093 5.559 -3.120 1.00 0.49 H new ATOM 0 HG3 PRO A 7 -2.738 4.507 -1.876 1.00 0.49 H new ATOM 0 HD2 PRO A 7 -0.126 4.329 -2.861 1.00 0.37 H new ATOM 0 HD3 PRO A 7 -0.953 3.015 -2.048 1.00 0.37 H new ATOM 126 N PHE A 8 -1.654 3.520 -7.227 1.00 0.29 N ATOM 127 CA PHE A 8 -1.471 4.161 -8.512 1.00 0.50 C ATOM 128 C PHE A 8 -2.825 4.145 -9.207 1.00 1.73 C ATOM 129 O PHE A 8 -3.467 3.071 -9.135 1.00 2.94 O ATOM 130 CB PHE A 8 -0.426 3.376 -9.316 1.00 2.12 C ATOM 131 CG PHE A 8 -0.340 3.776 -10.776 1.00 3.36 C ATOM 132 CD1 PHE A 8 0.300 4.973 -11.147 1.00 3.37 C ATOM 133 CD2 PHE A 8 -0.924 2.962 -11.764 1.00 5.15 C ATOM 134 CE1 PHE A 8 0.365 5.347 -12.500 1.00 4.49 C ATOM 135 CE2 PHE A 8 -0.856 3.333 -13.118 1.00 6.27 C ATOM 136 CZ PHE A 8 -0.212 4.526 -13.487 1.00 5.74 C ATOM 137 OXT PHE A 8 -3.190 5.191 -9.780 1.00 3.00 O ATOM 0 H PHE A 8 -1.581 2.504 -7.285 1.00 0.29 H new ATOM 0 HA PHE A 8 -1.115 5.186 -8.413 1.00 0.50 H new ATOM 0 HB2 PHE A 8 0.551 3.515 -8.854 1.00 2.12 H new ATOM 0 HB3 PHE A 8 -0.659 2.313 -9.255 1.00 2.12 H new ATOM 0 HD1 PHE A 8 0.742 5.605 -10.391 1.00 3.37 H new ATOM 0 HD2 PHE A 8 -1.426 2.049 -11.481 1.00 5.15 H new ATOM 0 HE1 PHE A 8 0.858 6.265 -12.783 1.00 4.49 H new ATOM 0 HE2 PHE A 8 -1.298 2.702 -13.874 1.00 6.27 H new ATOM 0 HZ PHE A 8 -0.160 4.813 -14.527 1.00 5.74 H new TER 147 PHE A 8