USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 118 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0437) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 -5.457 -0.875 -0.302 1.00 0.00 N ATOM 72 CA LEU A 4 -4.362 -0.293 -1.021 1.00 0.00 C ATOM 73 C LEU A 4 -3.437 0.375 -0.027 1.00 0.00 C ATOM 74 O LEU A 4 -2.238 0.470 -0.254 1.00 0.00 O ATOM 75 CB LEU A 4 -4.839 0.696 -2.039 1.00 0.00 C ATOM 76 CG LEU A 4 -4.595 0.308 -3.500 1.00 0.00 C ATOM 77 CD1 LEU A 4 -5.411 1.194 -4.430 1.00 0.00 C ATOM 78 CD2 LEU A 4 -3.113 0.393 -3.838 1.00 0.00 C ATOM 0 HA LEU A 4 -3.831 -1.077 -1.560 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.908 0.851 -1.896 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.350 1.651 -1.849 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.917 -0.724 -3.640 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.225 0.904 -5.464 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.471 1.078 -4.205 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.122 2.235 -4.287 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.961 0.113 -4.881 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.762 1.413 -3.681 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.554 -0.286 -3.195 1.00 0.00 H new ATOM 90 N PHE A 5 -3.994 0.771 1.125 1.00 0.00 N ATOM 91 CA PHE A 5 -3.183 1.353 2.176 1.00 0.00 C ATOM 92 C PHE A 5 -2.171 0.318 2.571 1.00 0.00 C ATOM 93 O PHE A 5 -1.067 0.611 3.030 1.00 0.00 O ATOM 94 CB PHE A 5 -4.049 1.706 3.375 1.00 0.00 C ATOM 95 CG PHE A 5 -3.273 1.872 4.653 1.00 0.00 C ATOM 96 CD1 PHE A 5 -2.650 3.073 4.947 1.00 0.00 C ATOM 97 CD2 PHE A 5 -3.153 0.821 5.548 1.00 0.00 C ATOM 98 CE1 PHE A 5 -1.921 3.225 6.110 1.00 0.00 C ATOM 99 CE2 PHE A 5 -2.426 0.968 6.715 1.00 0.00 C ATOM 100 CZ PHE A 5 -1.810 2.171 6.996 1.00 0.00 C ATOM 0 H PHE A 5 -4.988 0.696 1.341 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.700 2.266 1.829 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.587 2.630 3.164 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.798 0.926 3.514 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.735 3.901 4.259 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.632 -0.122 5.332 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.438 4.167 6.327 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.340 0.142 7.406 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.242 2.288 7.907 1.00 0.00 H new ATOM 110 N LYS A 6 -2.585 -0.908 2.340 1.00 0.00 N ATOM 111 CA LYS A 6 -1.784 -2.054 2.609 1.00 0.00 C ATOM 112 C LYS A 6 -0.861 -2.290 1.426 1.00 0.00 C ATOM 113 O LYS A 6 0.248 -2.800 1.581 1.00 0.00 O ATOM 114 CB LYS A 6 -2.677 -3.259 2.901 1.00 0.00 C ATOM 115 CG LYS A 6 -3.305 -3.886 1.670 1.00 0.00 C ATOM 116 CD LYS A 6 -3.256 -5.406 1.726 1.00 0.00 C ATOM 117 CE LYS A 6 -2.580 -5.990 0.496 1.00 0.00 C ATOM 118 NZ LYS A 6 -1.104 -6.089 0.666 1.00 0.00 N ATOM 0 H LYS A 6 -3.503 -1.127 1.954 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.169 -1.895 3.495 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.088 -4.016 3.419 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.470 -2.951 3.582 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.341 -3.558 1.583 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.784 -3.538 0.778 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.719 -5.721 2.621 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.269 -5.800 1.807 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.989 -6.980 0.293 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.804 -5.368 -0.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.682 -6.492 -0.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.710 -5.142 0.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.888 -6.703 1.477 1.00 0.00 H new ATOM 132 N LYS A 7 -1.312 -1.867 0.238 1.00 0.00 N ATOM 133 CA LYS A 7 -0.496 -1.993 -0.953 1.00 0.00 C ATOM 134 C LYS A 7 0.442 -0.817 -1.044 1.00 0.00 C ATOM 135 O LYS A 7 1.442 -0.850 -1.763 1.00 0.00 O ATOM 136 CB LYS A 7 -1.366 -2.095 -2.210 1.00 0.00 C ATOM 137 CG LYS A 7 -0.884 -3.135 -3.212 1.00 0.00 C ATOM 138 CD LYS A 7 0.423 -2.722 -3.874 1.00 0.00 C ATOM 139 CE LYS A 7 0.250 -1.483 -4.738 1.00 0.00 C ATOM 140 NZ LYS A 7 -0.537 -1.769 -5.970 1.00 0.00 N ATOM 0 H LYS A 7 -2.227 -1.441 0.087 1.00 0.00 H new ATOM 0 HA LYS A 7 0.087 -2.911 -0.885 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.387 -2.336 -1.914 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.397 -1.121 -2.699 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.749 -4.091 -2.706 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.647 -3.284 -3.976 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.174 -2.529 -3.108 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.796 -3.543 -4.486 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.250 -0.705 -4.161 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.230 -1.094 -5.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.518 -0.938 -6.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.123 -2.584 -6.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.521 -1.985 -5.711 1.00 0.00 H new ATOM 154 N ILE A 8 0.130 0.221 -0.292 1.00 0.00 N ATOM 155 CA ILE A 8 0.963 1.394 -0.295 1.00 0.00 C ATOM 156 C ILE A 8 2.044 1.284 0.763 1.00 0.00 C ATOM 157 O ILE A 8 3.171 1.742 0.576 1.00 0.00 O ATOM 158 CB ILE A 8 0.133 2.683 -0.100 1.00 0.00 C ATOM 159 CG1 ILE A 8 -0.656 2.998 -1.372 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.027 3.859 0.275 1.00 0.00 C ATOM 161 CD1 ILE A 8 -1.922 3.788 -1.117 1.00 0.00 C ATOM 0 H ILE A 8 -0.685 0.271 0.319 1.00 0.00 H new ATOM 0 HA ILE A 8 1.440 1.458 -1.273 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.567 2.518 0.719 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.019 3.559 -2.056 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.914 2.064 -1.871 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.417 4.753 0.406 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.549 3.637 1.205 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.755 4.030 -0.518 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.431 3.975 -2.063 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.579 3.220 -0.458 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.669 4.738 -0.646 1.00 0.00 H new ATOM 173 N GLY A 9 1.694 0.645 1.857 1.00 0.00 N ATOM 174 CA GLY A 9 2.642 0.444 2.928 1.00 0.00 C ATOM 175 C GLY A 9 3.723 -0.527 2.511 1.00 0.00 C ATOM 176 O GLY A 9 4.891 -0.393 2.880 1.00 0.00 O ATOM 0 H GLY A 9 0.766 0.258 2.027 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.091 1.397 3.207 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.126 0.065 3.810 1.00 0.00 H new ATOM 180 N ALA A 10 3.346 -1.509 1.711 1.00 0.00 N ATOM 181 CA ALA A 10 4.315 -2.473 1.252 1.00 0.00 C ATOM 182 C ALA A 10 5.276 -1.819 0.291 1.00 0.00 C ATOM 183 O ALA A 10 6.439 -2.201 0.221 1.00 0.00 O ATOM 184 CB ALA A 10 3.653 -3.687 0.625 1.00 0.00 C ATOM 0 H ALA A 10 2.394 -1.654 1.374 1.00 0.00 H new ATOM 0 HA ALA A 10 4.872 -2.831 2.118 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.419 -4.388 0.293 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.011 -4.172 1.361 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.053 -3.374 -0.229 1.00 0.00 H new ATOM 190 N VAL A 11 4.819 -0.797 -0.421 1.00 0.00 N ATOM 191 CA VAL A 11 5.715 -0.093 -1.315 1.00 0.00 C ATOM 192 C VAL A 11 6.916 0.362 -0.502 1.00 0.00 C ATOM 193 O VAL A 11 8.053 0.353 -0.973 1.00 0.00 O ATOM 194 CB VAL A 11 5.047 1.118 -1.983 1.00 0.00 C ATOM 195 CG1 VAL A 11 6.029 1.816 -2.910 1.00 0.00 C ATOM 196 CG2 VAL A 11 3.800 0.683 -2.735 1.00 0.00 C ATOM 0 H VAL A 11 3.861 -0.448 -0.397 1.00 0.00 H new ATOM 0 HA VAL A 11 6.010 -0.767 -2.119 1.00 0.00 H new ATOM 0 HB VAL A 11 4.747 1.827 -1.211 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.543 2.672 -3.377 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.891 2.156 -2.337 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.358 1.120 -3.682 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.336 1.551 -3.204 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.072 -0.042 -3.502 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.096 0.227 -2.039 1.00 0.00 H new ATOM 206 N LEU A 12 6.642 0.693 0.759 1.00 0.00 N ATOM 207 CA LEU A 12 7.679 1.081 1.702 1.00 0.00 C ATOM 208 C LEU A 12 8.761 0.019 1.690 1.00 0.00 C ATOM 209 O LEU A 12 9.951 0.302 1.830 1.00 0.00 O ATOM 210 CB LEU A 12 7.085 1.153 3.105 1.00 0.00 C ATOM 211 CG LEU A 12 6.330 2.444 3.435 1.00 0.00 C ATOM 212 CD1 LEU A 12 7.307 3.576 3.709 1.00 0.00 C ATOM 213 CD2 LEU A 12 5.384 2.818 2.304 1.00 0.00 C ATOM 0 H LEU A 12 5.700 0.699 1.150 1.00 0.00 H new ATOM 0 HA LEU A 12 8.089 2.052 1.424 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.405 0.311 3.237 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.890 1.028 3.829 1.00 0.00 H new ATOM 0 HG LEU A 12 5.737 2.274 4.334 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.754 4.486 3.942 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.943 3.312 4.554 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.926 3.743 2.828 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.858 3.738 2.559 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.954 2.968 1.387 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.661 2.016 2.154 1.00 0.00 H new ATOM 225 N LYS A 13 8.306 -1.212 1.508 1.00 0.00 N ATOM 226 CA LYS A 13 9.179 -2.368 1.459 1.00 0.00 C ATOM 227 C LYS A 13 9.880 -2.432 0.115 1.00 0.00 C ATOM 228 O LYS A 13 11.055 -2.787 0.016 1.00 0.00 O ATOM 229 CB LYS A 13 8.364 -3.641 1.668 1.00 0.00 C ATOM 230 CG LYS A 13 7.776 -3.765 3.065 1.00 0.00 C ATOM 231 CD LYS A 13 7.268 -5.173 3.334 1.00 0.00 C ATOM 232 CE LYS A 13 6.952 -5.382 4.807 1.00 0.00 C ATOM 233 NZ LYS A 13 7.839 -6.404 5.427 1.00 0.00 N ATOM 0 H LYS A 13 7.318 -1.434 1.390 1.00 0.00 H new ATOM 0 HA LYS A 13 9.924 -2.281 2.249 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.555 -3.668 0.938 1.00 0.00 H new ATOM 0 HB3 LYS A 13 8.999 -4.505 1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.533 -3.503 3.804 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.958 -3.054 3.181 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.373 -5.357 2.740 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.017 -5.898 3.016 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.061 -4.437 5.339 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.912 -5.691 4.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.591 -6.516 6.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.717 -7.313 4.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.830 -6.098 5.348 1.00 0.00 H new ATOM 247 N VAL A 14 9.132 -2.077 -0.916 1.00 0.00 N ATOM 248 CA VAL A 14 9.624 -2.072 -2.272 1.00 0.00 C ATOM 249 C VAL A 14 10.526 -0.863 -2.515 1.00 0.00 C ATOM 250 O VAL A 14 11.187 -0.757 -3.548 1.00 0.00 O ATOM 251 CB VAL A 14 8.431 -2.066 -3.250 1.00 0.00 C ATOM 252 CG1 VAL A 14 8.770 -1.363 -4.561 1.00 0.00 C ATOM 253 CG2 VAL A 14 7.955 -3.487 -3.511 1.00 0.00 C ATOM 0 H VAL A 14 8.159 -1.783 -0.829 1.00 0.00 H new ATOM 0 HA VAL A 14 10.219 -2.970 -2.439 1.00 0.00 H new ATOM 0 HB VAL A 14 7.625 -1.502 -2.781 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.902 -1.382 -5.219 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.048 -0.329 -4.358 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.603 -1.875 -5.044 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.113 -3.467 -4.203 1.00 0.00 H new ATOM 0 HG22 VAL A 14 8.768 -4.069 -3.945 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.643 -3.944 -2.572 1.00 0.00 H new ATOM 263 N LEU A 15 10.535 0.041 -1.549 1.00 0.00 N ATOM 264 CA LEU A 15 11.331 1.254 -1.626 1.00 0.00 C ATOM 265 C LEU A 15 12.748 1.014 -1.109 1.00 0.00 C ATOM 266 O LEU A 15 13.640 0.740 -1.940 1.00 0.00 O ATOM 267 CB LEU A 15 10.646 2.350 -0.812 1.00 0.00 C ATOM 268 CG LEU A 15 10.361 3.644 -1.578 1.00 0.00 C ATOM 269 CD1 LEU A 15 8.982 4.180 -1.229 1.00 0.00 C ATOM 270 CD2 LEU A 15 11.430 4.686 -1.281 1.00 0.00 C ATOM 271 OXT LEU A 15 12.954 1.105 0.119 1.00 0.00 O ATOM 0 H LEU A 15 9.991 -0.046 -0.690 1.00 0.00 H new ATOM 0 HA LEU A 15 11.408 1.563 -2.668 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.704 1.960 -0.426 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.271 2.586 0.049 1.00 0.00 H new ATOM 0 HG LEU A 15 10.382 3.423 -2.645 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.798 5.100 -1.784 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.226 3.440 -1.493 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.931 4.385 -0.160 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.211 5.599 -1.834 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.440 4.902 -0.213 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.405 4.303 -1.583 1.00 0.00 H new