USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 94 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 43 N LYS A 3 3.540 4.412 -4.132 1.00 0.00 N ATOM 44 CA LYS A 3 3.101 4.958 -5.410 1.00 0.00 C ATOM 45 C LYS A 3 4.259 5.625 -6.144 1.00 0.00 C ATOM 46 O LYS A 3 4.108 6.708 -6.711 1.00 0.00 O ATOM 47 CB LYS A 3 1.970 5.967 -5.196 1.00 0.00 C ATOM 48 CG LYS A 3 2.397 7.203 -4.424 1.00 0.00 C ATOM 49 CD LYS A 3 1.930 7.147 -2.979 1.00 0.00 C ATOM 50 CE LYS A 3 0.415 7.223 -2.879 1.00 0.00 C ATOM 51 NZ LYS A 3 -0.025 8.152 -1.801 1.00 0.00 N ATOM 0 HA LYS A 3 2.734 4.134 -6.021 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.578 6.272 -6.166 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.155 5.479 -4.662 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.483 7.294 -4.453 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.989 8.092 -4.905 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.280 6.223 -2.518 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.374 7.971 -2.420 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.004 7.554 -3.833 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.014 6.228 -2.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.064 8.175 -1.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.345 7.823 -0.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.336 9.107 -1.997 1.00 0.00 H new ATOM 65 N LYS A 4 5.416 4.972 -6.132 1.00 0.00 N ATOM 66 CA LYS A 4 6.601 5.500 -6.799 1.00 0.00 C ATOM 67 C LYS A 4 6.359 5.652 -8.297 1.00 0.00 C ATOM 68 O LYS A 4 5.303 5.277 -8.807 1.00 0.00 O ATOM 69 CB LYS A 4 7.800 4.581 -6.556 1.00 0.00 C ATOM 70 CG LYS A 4 8.234 4.519 -5.101 1.00 0.00 C ATOM 71 CD LYS A 4 9.108 3.306 -4.831 1.00 0.00 C ATOM 72 CE LYS A 4 10.491 3.712 -4.345 1.00 0.00 C ATOM 73 NZ LYS A 4 11.533 2.729 -4.751 1.00 0.00 N ATOM 0 H LYS A 4 5.559 4.075 -5.667 1.00 0.00 H new ATOM 0 HA LYS A 4 6.815 6.484 -6.381 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.551 3.576 -6.895 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.639 4.924 -7.162 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.780 5.427 -4.844 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.354 4.485 -4.459 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.631 2.671 -4.084 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.201 2.713 -5.741 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.743 4.694 -4.745 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.482 3.803 -3.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.461 3.042 -4.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.307 1.797 -4.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.560 2.660 -5.788 1.00 0.00 H new ATOM 87 N VAL A 5 7.345 6.204 -8.998 1.00 0.00 N ATOM 88 CA VAL A 5 7.240 6.403 -10.438 1.00 0.00 C ATOM 89 C VAL A 5 7.875 5.246 -11.201 1.00 0.00 C ATOM 90 O VAL A 5 9.003 4.844 -10.913 1.00 0.00 O ATOM 91 CB VAL A 5 7.911 7.719 -10.873 1.00 0.00 C ATOM 92 CG1 VAL A 5 7.628 8.004 -12.340 1.00 0.00 C ATOM 93 CG2 VAL A 5 7.441 8.871 -9.998 1.00 0.00 C ATOM 0 H VAL A 5 8.225 6.521 -8.591 1.00 0.00 H new ATOM 0 HA VAL A 5 6.177 6.450 -10.674 1.00 0.00 H new ATOM 0 HB VAL A 5 8.989 7.615 -10.749 1.00 0.00 H new ATOM 0 HG11 VAL A 5 8.110 8.938 -12.629 1.00 0.00 H new ATOM 0 HG12 VAL A 5 8.018 7.190 -12.951 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.552 8.089 -12.493 1.00 0.00 H new ATOM 0 HG21 VAL A 5 7.925 9.793 -10.319 1.00 0.00 H new ATOM 0 HG22 VAL A 5 6.360 8.978 -10.088 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.701 8.668 -8.959 1.00 0.00 H new ATOM 103 N ILE A 6 7.143 4.714 -12.174 1.00 0.00 N ATOM 104 CA ILE A 6 7.636 3.603 -12.980 1.00 0.00 C ATOM 105 C ILE A 6 8.297 4.103 -14.260 1.00 0.00 C ATOM 106 O ILE A 6 8.247 3.441 -15.296 1.00 0.00 O ATOM 107 CB ILE A 6 6.502 2.628 -13.348 1.00 0.00 C ATOM 108 CG1 ILE A 6 5.592 2.391 -12.141 1.00 0.00 C ATOM 109 CG2 ILE A 6 7.077 1.313 -13.852 1.00 0.00 C ATOM 110 CD1 ILE A 6 4.415 3.339 -12.076 1.00 0.00 C ATOM 0 H ILE A 6 6.207 5.034 -12.423 1.00 0.00 H new ATOM 0 HA ILE A 6 8.374 3.077 -12.375 1.00 0.00 H new ATOM 0 HB ILE A 6 5.906 3.071 -14.146 1.00 0.00 H new ATOM 0 HG12 ILE A 6 5.222 1.366 -12.171 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.179 2.491 -11.228 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.263 0.634 -14.108 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.687 1.498 -14.736 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.693 0.863 -13.073 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.814 3.113 -11.195 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.777 4.365 -12.014 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.805 3.223 -12.972 1.00 0.00 H new ATOM 122 N TRP A 7 8.917 5.275 -14.180 1.00 0.00 N ATOM 123 CA TRP A 7 9.591 5.863 -15.332 1.00 0.00 C ATOM 124 C TRP A 7 10.750 4.987 -15.791 1.00 0.00 C ATOM 125 O TRP A 7 11.013 4.863 -16.988 1.00 0.00 O ATOM 126 CB TRP A 7 10.099 7.265 -14.991 1.00 0.00 C ATOM 127 CG TRP A 7 10.904 7.889 -16.090 1.00 0.00 C ATOM 128 CD1 TRP A 7 12.161 8.413 -15.988 1.00 0.00 C ATOM 129 CD2 TRP A 7 10.508 8.054 -17.455 1.00 0.00 C ATOM 130 NE1 TRP A 7 12.570 8.895 -17.208 1.00 0.00 N ATOM 131 CE2 TRP A 7 11.574 8.686 -18.125 1.00 0.00 C ATOM 132 CE3 TRP A 7 9.357 7.729 -18.178 1.00 0.00 C ATOM 133 CZ2 TRP A 7 11.520 8.998 -19.481 1.00 0.00 C ATOM 134 CZ3 TRP A 7 9.305 8.040 -19.523 1.00 0.00 C ATOM 135 CH2 TRP A 7 10.381 8.668 -20.164 1.00 0.00 C ATOM 0 H TRP A 7 8.967 5.837 -13.330 1.00 0.00 H new ATOM 0 HA TRP A 7 8.870 5.933 -16.146 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.248 7.907 -14.765 1.00 0.00 H new ATOM 0 HB3 TRP A 7 10.708 7.213 -14.089 1.00 0.00 H new ATOM 0 HD1 TRP A 7 12.747 8.444 -15.082 1.00 0.00 H new ATOM 0 HE1 TRP A 7 13.469 9.337 -17.400 1.00 0.00 H new ATOM 0 HE3 TRP A 7 8.523 7.243 -17.694 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 12.348 9.483 -19.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.419 7.795 -20.090 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.310 8.896 -21.217 1.00 0.00 H new ATOM 146 N LYS A 8 11.442 4.379 -14.833 1.00 0.00 N ATOM 147 CA LYS A 8 12.574 3.512 -15.139 1.00 0.00 C ATOM 148 C LYS A 8 12.168 2.411 -16.114 1.00 0.00 C ATOM 149 O LYS A 8 12.953 2.008 -16.973 1.00 0.00 O ATOM 150 CB LYS A 8 13.129 2.891 -13.855 1.00 0.00 C ATOM 151 CG LYS A 8 12.065 2.251 -12.980 1.00 0.00 C ATOM 152 CD LYS A 8 12.000 2.907 -11.611 1.00 0.00 C ATOM 153 CE LYS A 8 13.193 2.522 -10.750 1.00 0.00 C ATOM 154 NZ LYS A 8 13.300 3.376 -9.535 1.00 0.00 N ATOM 0 H LYS A 8 11.239 4.471 -13.838 1.00 0.00 H new ATOM 0 HA LYS A 8 13.349 4.120 -15.606 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.873 2.139 -14.117 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.644 3.662 -13.282 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.094 2.331 -13.469 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.278 1.188 -12.865 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.968 3.990 -11.727 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.078 2.613 -11.109 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.104 1.477 -10.453 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.107 2.609 -11.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.126 3.081 -8.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.411 4.371 -9.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.438 3.273 -8.962 1.00 0.00 H new ATOM 168 N SER A 9 10.937 1.928 -15.975 1.00 0.00 N ATOM 169 CA SER A 9 10.428 0.872 -16.842 1.00 0.00 C ATOM 170 C SER A 9 9.905 1.451 -18.154 1.00 0.00 C ATOM 171 O SER A 9 10.046 0.842 -19.214 1.00 0.00 O ATOM 172 CB SER A 9 9.316 0.094 -16.135 1.00 0.00 C ATOM 173 OG SER A 9 9.669 -0.193 -14.793 1.00 0.00 O ATOM 0 H SER A 9 10.274 2.251 -15.270 1.00 0.00 H new ATOM 0 HA SER A 9 11.250 0.193 -17.067 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.393 0.673 -16.156 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.121 -0.836 -16.670 1.00 0.00 H new ATOM 0 HG SER A 9 8.942 -0.689 -14.362 1.00 0.00 H new ATOM 179 N PHE A 10 9.300 2.631 -18.073 1.00 0.00 N ATOM 180 CA PHE A 10 8.754 3.293 -19.252 1.00 0.00 C ATOM 181 C PHE A 10 9.864 3.656 -20.234 1.00 0.00 C ATOM 182 O PHE A 10 9.715 3.491 -21.446 1.00 0.00 O ATOM 183 CB PHE A 10 7.985 4.552 -18.846 1.00 0.00 C ATOM 184 CG PHE A 10 6.534 4.298 -18.550 1.00 0.00 C ATOM 185 CD1 PHE A 10 6.160 3.334 -17.628 1.00 0.00 C ATOM 186 CD2 PHE A 10 5.545 5.024 -19.194 1.00 0.00 C ATOM 187 CE1 PHE A 10 4.826 3.098 -17.353 1.00 0.00 C ATOM 188 CE2 PHE A 10 4.210 4.793 -18.923 1.00 0.00 C ATOM 189 CZ PHE A 10 3.849 3.828 -18.002 1.00 0.00 C ATOM 0 H PHE A 10 9.175 3.149 -17.203 1.00 0.00 H new ATOM 0 HA PHE A 10 8.070 2.601 -19.743 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.456 4.988 -17.965 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.061 5.289 -19.646 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.920 2.760 -17.118 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.821 5.779 -19.916 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.548 2.344 -16.632 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.449 5.367 -19.431 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.806 3.645 -17.790 1.00 0.00 H new ATOM 199 N LEU A 11 10.976 4.152 -19.704 1.00 0.00 N ATOM 200 CA LEU A 11 12.112 4.539 -20.532 1.00 0.00 C ATOM 201 C LEU A 11 12.518 3.404 -21.467 1.00 0.00 C ATOM 202 O LEU A 11 12.547 3.570 -22.686 1.00 0.00 O ATOM 203 CB LEU A 11 13.298 4.939 -19.652 1.00 0.00 C ATOM 204 CG LEU A 11 14.005 6.241 -20.029 1.00 0.00 C ATOM 205 CD1 LEU A 11 15.157 6.518 -19.075 1.00 0.00 C ATOM 206 CD2 LEU A 11 14.503 6.181 -21.466 1.00 0.00 C ATOM 0 H LEU A 11 11.115 4.296 -18.704 1.00 0.00 H new ATOM 0 HA LEU A 11 11.812 5.394 -21.138 1.00 0.00 H new ATOM 0 HB2 LEU A 11 12.949 5.024 -18.623 1.00 0.00 H new ATOM 0 HB3 LEU A 11 14.030 4.132 -19.675 1.00 0.00 H new ATOM 0 HG LEU A 11 13.288 7.058 -19.948 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.649 7.449 -19.359 1.00 0.00 H new ATOM 0 HD12 LEU A 11 14.774 6.605 -18.058 1.00 0.00 H new ATOM 0 HD13 LEU A 11 15.875 5.699 -19.124 1.00 0.00 H new ATOM 0 HD21 LEU A 11 15.004 7.116 -21.717 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.204 5.354 -21.574 1.00 0.00 H new ATOM 0 HD23 LEU A 11 13.658 6.030 -22.138 1.00 0.00 H new