USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 90 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 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0644) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 83:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -1.415 -7.749 12.550 1.00 25.00 N ATOM 30 CA LEU A 3 -0.577 -6.558 12.719 1.00 25.00 C ATOM 31 C LEU A 3 0.537 -6.817 13.718 1.00 25.00 C ATOM 32 O LEU A 3 1.610 -6.231 13.620 1.00 25.00 O ATOM 33 CB LEU A 3 -1.417 -5.376 13.208 1.00 25.00 C ATOM 34 CG LEU A 3 -2.226 -4.595 12.167 1.00 25.00 C ATOM 35 CD1 LEU A 3 -3.250 -3.723 12.867 1.00 25.00 C ATOM 36 CD2 LEU A 3 -1.311 -3.726 11.325 1.00 25.00 C ATOM 0 HA LEU A 3 -0.141 -6.321 11.748 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -2.111 -5.748 13.962 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -0.749 -4.675 13.708 1.00 25.00 H new ATOM 0 HG LEU A 3 -2.733 -5.306 11.515 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -3.824 -3.169 12.125 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -3.923 -4.350 13.452 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -2.740 -3.023 13.528 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -1.903 -3.179 10.591 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -0.787 -3.019 11.968 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -0.585 -4.355 10.810 1.00 25.00 H new ATOM 48 N LYS A 4 0.322 -7.752 14.632 1.00 25.00 N ATOM 49 CA LYS A 4 1.353 -8.105 15.600 1.00 25.00 C ATOM 50 C LYS A 4 2.594 -8.655 14.920 1.00 25.00 C ATOM 51 O LYS A 4 3.709 -8.315 15.297 1.00 25.00 O ATOM 52 CB LYS A 4 0.824 -9.132 16.611 1.00 25.00 C ATOM 53 CG LYS A 4 -0.405 -8.683 17.409 1.00 25.00 C ATOM 54 CD LYS A 4 -0.154 -7.394 18.195 1.00 25.00 C ATOM 55 CE LYS A 4 -1.295 -7.098 19.162 1.00 25.00 C ATOM 56 NZ LYS A 4 -1.266 -8.023 20.341 1.00 25.00 N ATOM 0 H LYS A 4 -0.548 -8.276 14.725 1.00 25.00 H new ATOM 0 HA LYS A 4 1.625 -7.190 16.126 1.00 25.00 H new ATOM 0 HB2 LYS A 4 0.577 -10.050 16.078 1.00 25.00 H new ATOM 0 HB3 LYS A 4 1.624 -9.375 17.311 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -1.242 -8.532 16.727 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -0.695 -9.475 18.099 1.00 25.00 H new ATOM 0 HD2 LYS A 4 0.781 -7.481 18.749 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -0.038 -6.561 17.502 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -1.224 -6.066 19.505 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -2.249 -7.197 18.643 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -1.931 -7.683 21.065 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -1.542 -8.979 20.039 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -0.305 -8.049 20.738 1.00 25.00 H new ATOM 70 N ARG A 5 2.426 -9.471 13.887 1.00 25.00 N ATOM 71 CA ARG A 5 3.600 -10.048 13.219 1.00 25.00 C ATOM 72 C ARG A 5 4.273 -9.037 12.314 1.00 25.00 C ATOM 73 O ARG A 5 5.455 -9.152 12.020 1.00 25.00 O ATOM 74 CB ARG A 5 3.282 -11.362 12.473 1.00 25.00 C ATOM 75 CG ARG A 5 2.707 -11.231 11.055 1.00 25.00 C ATOM 76 CD ARG A 5 2.356 -12.601 10.464 1.00 25.00 C ATOM 77 NE ARG A 5 3.539 -13.466 10.302 1.00 25.00 N ATOM 78 CZ ARG A 5 4.240 -13.629 9.183 1.00 25.00 C ATOM 79 NH1 ARG A 5 3.932 -13.026 8.063 1.00 25.00 N ATOM 80 NH2 ARG A 5 5.268 -14.425 9.192 1.00 25.00 N ATOM 0 H ARG A 5 1.523 -9.745 13.499 1.00 25.00 H new ATOM 0 HA ARG A 5 4.306 -10.311 14.007 1.00 25.00 H new ATOM 0 HB2 ARG A 5 4.198 -11.950 12.415 1.00 25.00 H new ATOM 0 HB3 ARG A 5 2.575 -11.932 13.075 1.00 25.00 H new ATOM 0 HG2 ARG A 5 1.815 -10.604 11.079 1.00 25.00 H new ATOM 0 HG3 ARG A 5 3.431 -10.731 10.412 1.00 25.00 H new ATOM 0 HD2 ARG A 5 1.633 -13.098 11.111 1.00 25.00 H new ATOM 0 HD3 ARG A 5 1.875 -12.463 9.495 1.00 25.00 H new ATOM 0 HE ARG A 5 3.848 -13.987 11.123 1.00 25.00 H new ATOM 0 HH11 ARG A 5 3.126 -12.402 8.025 1.00 25.00 H new ATOM 0 HH12 ARG A 5 4.498 -13.180 7.228 1.00 25.00 H new ATOM 0 HH21 ARG A 5 5.527 -14.914 10.049 1.00 25.00 H new ATOM 0 HH22 ARG A 5 5.816 -14.561 8.342 1.00 25.00 H new ATOM 94 N ILE A 6 3.542 -8.009 11.924 1.00 25.00 N ATOM 95 CA ILE A 6 4.115 -6.943 11.108 1.00 25.00 C ATOM 96 C ILE A 6 4.943 -6.036 12.021 1.00 25.00 C ATOM 97 O ILE A 6 6.054 -5.631 11.676 1.00 25.00 O ATOM 98 CB ILE A 6 2.993 -6.145 10.381 1.00 25.00 C ATOM 99 CG1 ILE A 6 2.214 -7.090 9.435 1.00 25.00 C ATOM 100 CG2 ILE A 6 3.587 -4.952 9.579 1.00 25.00 C ATOM 101 CD1 ILE A 6 0.930 -6.491 8.837 1.00 25.00 C ATOM 0 H ILE A 6 2.556 -7.885 12.155 1.00 25.00 H new ATOM 0 HA ILE A 6 4.757 -7.364 10.335 1.00 25.00 H new ATOM 0 HB ILE A 6 2.313 -5.741 11.130 1.00 25.00 H new ATOM 0 HG12 ILE A 6 2.873 -7.388 8.619 1.00 25.00 H new ATOM 0 HG13 ILE A 6 1.954 -7.996 9.983 1.00 25.00 H new ATOM 0 HG21 ILE A 6 2.782 -4.412 9.081 1.00 25.00 H new ATOM 0 HG22 ILE A 6 4.108 -4.279 10.260 1.00 25.00 H new ATOM 0 HG23 ILE A 6 4.287 -5.328 8.833 1.00 25.00 H new ATOM 0 HD11 ILE A 6 0.453 -7.226 8.188 1.00 25.00 H new ATOM 0 HD12 ILE A 6 0.246 -6.219 9.641 1.00 25.00 H new ATOM 0 HD13 ILE A 6 1.179 -5.602 8.257 1.00 25.00 H new ATOM 113 N LYS A 7 4.440 -5.784 13.222 1.00 25.00 N ATOM 114 CA LYS A 7 5.188 -5.015 14.221 1.00 25.00 C ATOM 115 C LYS A 7 6.435 -5.769 14.642 1.00 25.00 C ATOM 116 O LYS A 7 7.472 -5.176 14.901 1.00 25.00 O ATOM 117 CB LYS A 7 4.320 -4.746 15.457 1.00 25.00 C ATOM 118 CG LYS A 7 3.182 -3.748 15.237 1.00 25.00 C ATOM 119 CD LYS A 7 3.702 -2.326 15.099 1.00 25.00 C ATOM 120 CE LYS A 7 2.555 -1.339 15.000 1.00 25.00 C ATOM 121 NZ LYS A 7 3.072 0.064 14.968 1.00 25.00 N ATOM 0 H LYS A 7 3.520 -6.098 13.532 1.00 25.00 H new ATOM 0 HA LYS A 7 5.473 -4.065 13.770 1.00 25.00 H new ATOM 0 HB2 LYS A 7 3.895 -5.690 15.798 1.00 25.00 H new ATOM 0 HB3 LYS A 7 4.959 -4.376 16.259 1.00 25.00 H new ATOM 0 HG2 LYS A 7 2.626 -4.021 14.340 1.00 25.00 H new ATOM 0 HG3 LYS A 7 2.484 -3.801 16.073 1.00 25.00 H new ATOM 0 HD2 LYS A 7 4.328 -2.078 15.957 1.00 25.00 H new ATOM 0 HD3 LYS A 7 4.331 -2.249 14.212 1.00 25.00 H new ATOM 0 HE2 LYS A 7 1.972 -1.539 14.101 1.00 25.00 H new ATOM 0 HE3 LYS A 7 1.884 -1.466 15.849 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 2.273 0.727 14.900 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 3.608 0.256 15.838 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 3.694 0.186 14.144 1.00 25.00 H new ATOM 135 N THR A 8 6.332 -7.083 14.670 1.00 25.00 N ATOM 136 CA THR A 8 7.457 -7.932 15.049 1.00 25.00 C ATOM 137 C THR A 8 8.531 -7.895 13.981 1.00 25.00 C ATOM 138 O THR A 8 9.720 -7.835 14.275 1.00 25.00 O ATOM 139 CB THR A 8 7.014 -9.393 15.310 1.00 25.00 C ATOM 140 OG1 THR A 8 5.958 -9.407 16.277 1.00 25.00 O ATOM 141 CG2 THR A 8 8.149 -10.219 15.876 1.00 25.00 C ATOM 0 H THR A 8 5.480 -7.592 14.435 1.00 25.00 H new ATOM 0 HA THR A 8 7.864 -7.538 15.980 1.00 25.00 H new ATOM 0 HB THR A 8 6.691 -9.813 14.357 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.104 -9.230 15.831 1.00 25.00 H new ATOM 0 HG21 THR A 8 7.806 -11.239 16.048 1.00 25.00 H new ATOM 0 HG22 THR A 8 8.979 -10.230 15.169 1.00 25.00 H new ATOM 0 HG23 THR A 8 8.481 -9.784 16.819 1.00 25.00 H new ATOM 149 N LEU A 9 8.098 -7.871 12.736 1.00 25.00 N ATOM 150 CA LEU A 9 9.018 -7.795 11.611 1.00 25.00 C ATOM 151 C LEU A 9 9.774 -6.466 11.640 1.00 25.00 C ATOM 152 O LEU A 9 10.978 -6.422 11.388 1.00 25.00 O ATOM 153 CB LEU A 9 8.265 -7.942 10.283 1.00 25.00 C ATOM 154 CG LEU A 9 9.145 -8.008 9.021 1.00 25.00 C ATOM 155 CD1 LEU A 9 10.009 -9.271 8.998 1.00 25.00 C ATOM 156 CD2 LEU A 9 8.263 -7.969 7.783 1.00 25.00 C ATOM 0 H LEU A 9 7.113 -7.903 12.474 1.00 25.00 H new ATOM 0 HA LEU A 9 9.732 -8.614 11.695 1.00 25.00 H new ATOM 0 HB2 LEU A 9 7.658 -8.846 10.328 1.00 25.00 H new ATOM 0 HB3 LEU A 9 7.578 -7.102 10.181 1.00 25.00 H new ATOM 0 HG LEU A 9 9.813 -7.147 9.032 1.00 25.00 H new ATOM 0 HD11 LEU A 9 10.615 -9.281 8.092 1.00 25.00 H new ATOM 0 HD12 LEU A 9 10.661 -9.282 9.871 1.00 25.00 H new ATOM 0 HD13 LEU A 9 9.367 -10.152 9.014 1.00 25.00 H new ATOM 0 HD21 LEU A 9 8.887 -8.016 6.890 1.00 25.00 H new ATOM 0 HD22 LEU A 9 7.582 -8.820 7.795 1.00 25.00 H new ATOM 0 HD23 LEU A 9 7.687 -7.043 7.775 1.00 25.00 H new ATOM 168 N LEU A 10 9.068 -5.394 11.989 1.00 25.00 N ATOM 169 CA LEU A 10 9.663 -4.066 12.053 1.00 25.00 C ATOM 170 C LEU A 10 10.842 -4.011 13.018 1.00 25.00 C ATOM 171 O LEU A 10 11.871 -3.396 12.745 1.00 25.00 O ATOM 172 CB LEU A 10 8.637 -3.015 12.493 1.00 25.00 C ATOM 173 CG LEU A 10 7.722 -2.377 11.441 1.00 25.00 C ATOM 174 CD1 LEU A 10 6.805 -1.394 12.159 1.00 25.00 C ATOM 175 CD2 LEU A 10 8.504 -1.644 10.348 1.00 25.00 C ATOM 0 H LEU A 10 8.078 -5.422 12.233 1.00 25.00 H new ATOM 0 HA LEU A 10 10.013 -3.847 11.044 1.00 25.00 H new ATOM 0 HB2 LEU A 10 7.999 -3.475 13.247 1.00 25.00 H new ATOM 0 HB3 LEU A 10 9.182 -2.210 12.985 1.00 25.00 H new ATOM 0 HG LEU A 10 7.157 -3.167 10.946 1.00 25.00 H new ATOM 0 HD11 LEU A 10 6.140 -0.922 11.436 1.00 25.00 H new ATOM 0 HD12 LEU A 10 6.213 -1.926 12.903 1.00 25.00 H new ATOM 0 HD13 LEU A 10 7.406 -0.630 12.652 1.00 25.00 H new ATOM 0 HD21 LEU A 10 7.807 -1.211 9.630 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.101 -0.850 10.798 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.161 -2.347 9.837 1.00 25.00 H new