USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 127 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -139:sc= 0.163 (180deg=0.0232) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N LEU A 2 8.421 0.316 5.321 1.00 0.00 N ATOM 25 CA LEU A 2 9.677 -0.296 4.865 1.00 0.00 C ATOM 26 C LEU A 2 9.456 -1.037 3.559 1.00 0.00 C ATOM 27 O LEU A 2 10.374 -1.323 2.839 1.00 0.00 O ATOM 28 CB LEU A 2 10.080 -1.220 5.981 1.00 0.00 C ATOM 29 CG LEU A 2 10.760 -0.362 7.027 1.00 0.00 C ATOM 30 CD1 LEU A 2 9.831 -0.181 8.214 1.00 0.00 C ATOM 31 CD2 LEU A 2 12.054 -1.027 7.479 1.00 0.00 C ATOM 0 HA LEU A 2 10.458 0.436 4.660 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.209 -1.725 6.400 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.754 -1.996 5.618 1.00 0.00 H new ATOM 0 HG LEU A 2 10.993 0.613 6.599 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.320 0.437 8.968 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.912 0.305 7.886 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.593 -1.155 8.642 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.539 -0.405 8.232 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.831 -2.005 7.905 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.719 -1.147 6.624 1.00 0.00 H new ATOM 43 N ARG A 3 8.242 -1.331 3.221 1.00 0.00 N ATOM 44 CA ARG A 3 8.019 -2.013 1.934 1.00 0.00 C ATOM 45 C ARG A 3 8.610 -1.137 0.835 1.00 0.00 C ATOM 46 O ARG A 3 9.294 -1.609 -0.052 1.00 0.00 O ATOM 47 CB ARG A 3 6.502 -2.145 1.794 1.00 0.00 C ATOM 48 CG ARG A 3 5.987 -3.168 2.807 1.00 0.00 C ATOM 49 CD ARG A 3 6.790 -4.466 2.677 1.00 0.00 C ATOM 50 NE ARG A 3 7.872 -4.359 3.696 1.00 0.00 N ATOM 51 CZ ARG A 3 7.938 -5.223 4.672 1.00 0.00 C ATOM 52 NH1 ARG A 3 6.970 -5.297 5.543 1.00 0.00 N ATOM 53 NH2 ARG A 3 8.971 -6.014 4.774 1.00 0.00 N ATOM 0 H ARG A 3 7.407 -1.132 3.772 1.00 0.00 H new ATOM 0 HA ARG A 3 8.487 -2.995 1.871 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.025 -1.179 1.961 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.245 -2.457 0.782 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.078 -2.772 3.818 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.929 -3.364 2.636 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.162 -5.338 2.860 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.203 -4.575 1.674 1.00 0.00 H new ATOM 0 HE ARG A 3 8.561 -3.610 3.631 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.162 -4.680 5.461 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.021 -5.972 6.306 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.726 -5.957 4.091 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.023 -6.689 5.537 1.00 0.00 H new ATOM 67 N ARG A 4 8.366 0.146 0.898 1.00 0.00 N ATOM 68 CA ARG A 4 8.932 1.051 -0.130 1.00 0.00 C ATOM 69 C ARG A 4 10.256 1.664 0.346 1.00 0.00 C ATOM 70 O ARG A 4 11.061 2.114 -0.446 1.00 0.00 O ATOM 71 CB ARG A 4 7.865 2.125 -0.352 1.00 0.00 C ATOM 72 CG ARG A 4 7.922 3.155 0.778 1.00 0.00 C ATOM 73 CD ARG A 4 6.540 3.296 1.420 1.00 0.00 C ATOM 74 NE ARG A 4 6.815 3.696 2.830 1.00 0.00 N ATOM 75 CZ ARG A 4 6.088 4.617 3.401 1.00 0.00 C ATOM 76 NH1 ARG A 4 4.871 4.841 2.988 1.00 0.00 N ATOM 77 NH2 ARG A 4 6.580 5.315 4.389 1.00 0.00 N ATOM 0 H ARG A 4 7.801 0.599 1.616 1.00 0.00 H new ATOM 0 HA ARG A 4 9.165 0.523 -1.055 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.025 2.616 -1.312 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.877 1.667 -0.389 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.651 2.847 1.527 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.252 4.118 0.389 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.939 4.046 0.906 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.985 2.359 1.376 1.00 0.00 H new ATOM 0 HE ARG A 4 7.572 3.250 3.348 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.486 4.296 2.217 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.305 5.561 3.436 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.531 5.140 4.713 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.013 6.035 4.836 1.00 0.00 H new ATOM 91 N PHE A 5 10.488 1.680 1.628 1.00 0.00 N ATOM 92 CA PHE A 5 11.733 2.243 2.165 1.00 0.00 C ATOM 93 C PHE A 5 12.863 1.231 1.984 1.00 0.00 C ATOM 94 O PHE A 5 14.032 1.557 2.043 1.00 0.00 O ATOM 95 CB PHE A 5 11.380 2.477 3.638 1.00 0.00 C ATOM 96 CG PHE A 5 12.453 1.935 4.564 1.00 0.00 C ATOM 97 CD1 PHE A 5 12.700 0.557 4.608 1.00 0.00 C ATOM 98 CD2 PHE A 5 13.188 2.805 5.375 1.00 0.00 C ATOM 99 CE1 PHE A 5 13.684 0.049 5.463 1.00 0.00 C ATOM 100 CE2 PHE A 5 14.174 2.297 6.230 1.00 0.00 C ATOM 101 CZ PHE A 5 14.422 0.920 6.274 1.00 0.00 C ATOM 0 H PHE A 5 9.846 1.316 2.332 1.00 0.00 H new ATOM 0 HA PHE A 5 12.079 3.155 1.678 1.00 0.00 H new ATOM 0 HB2 PHE A 5 11.250 3.544 3.816 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.427 1.998 3.865 1.00 0.00 H new ATOM 0 HD1 PHE A 5 12.131 -0.114 3.982 1.00 0.00 H new ATOM 0 HD2 PHE A 5 12.996 3.867 5.342 1.00 0.00 H new ATOM 0 HE1 PHE A 5 13.874 -1.014 5.498 1.00 0.00 H new ATOM 0 HE2 PHE A 5 14.743 2.968 6.856 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.183 0.529 6.934 1.00 0.00 H new ATOM 111 N PHE A 6 12.502 0.000 1.782 1.00 0.00 N ATOM 112 CA PHE A 6 13.516 -1.064 1.613 1.00 0.00 C ATOM 113 C PHE A 6 13.815 -1.258 0.126 1.00 0.00 C ATOM 114 O PHE A 6 14.941 -1.139 -0.314 1.00 0.00 O ATOM 115 CB PHE A 6 12.861 -2.296 2.211 1.00 0.00 C ATOM 116 CG PHE A 6 13.912 -3.261 2.714 1.00 0.00 C ATOM 117 CD1 PHE A 6 15.245 -3.134 2.299 1.00 0.00 C ATOM 118 CD2 PHE A 6 13.551 -4.285 3.596 1.00 0.00 C ATOM 119 CE1 PHE A 6 16.213 -4.029 2.769 1.00 0.00 C ATOM 120 CE2 PHE A 6 14.518 -5.181 4.066 1.00 0.00 C ATOM 121 CZ PHE A 6 15.850 -5.053 3.653 1.00 0.00 C ATOM 0 H PHE A 6 11.534 -0.316 1.726 1.00 0.00 H new ATOM 0 HA PHE A 6 14.468 -0.837 2.093 1.00 0.00 H new ATOM 0 HB2 PHE A 6 12.204 -2.005 3.030 1.00 0.00 H new ATOM 0 HB3 PHE A 6 12.239 -2.785 1.461 1.00 0.00 H new ATOM 0 HD1 PHE A 6 15.525 -2.345 1.616 1.00 0.00 H new ATOM 0 HD2 PHE A 6 12.524 -4.384 3.915 1.00 0.00 H new ATOM 0 HE1 PHE A 6 17.240 -3.930 2.450 1.00 0.00 H new ATOM 0 HE2 PHE A 6 14.237 -5.971 4.747 1.00 0.00 H new ATOM 0 HZ PHE A 6 16.597 -5.743 4.016 1.00 0.00 H new ATOM 131 N LYS A 7 12.805 -1.538 -0.652 1.00 0.00 N ATOM 132 CA LYS A 7 13.015 -1.720 -2.108 1.00 0.00 C ATOM 133 C LYS A 7 13.665 -0.468 -2.700 1.00 0.00 C ATOM 134 O LYS A 7 14.402 -0.536 -3.663 1.00 0.00 O ATOM 135 CB LYS A 7 11.624 -1.924 -2.681 1.00 0.00 C ATOM 136 CG LYS A 7 11.719 -2.679 -4.008 1.00 0.00 C ATOM 137 CD LYS A 7 10.538 -2.295 -4.902 1.00 0.00 C ATOM 138 CE LYS A 7 9.567 -3.474 -5.000 1.00 0.00 C ATOM 139 NZ LYS A 7 8.364 -2.928 -5.688 1.00 0.00 N ATOM 0 H LYS A 7 11.841 -1.648 -0.336 1.00 0.00 H new ATOM 0 HA LYS A 7 13.673 -2.559 -2.335 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.008 -2.483 -1.977 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.138 -0.960 -2.834 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.658 -2.441 -4.507 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.717 -3.754 -3.827 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.028 -1.423 -4.494 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.894 -2.020 -5.895 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.003 -4.299 -5.564 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.315 -3.861 -4.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.652 -3.679 -5.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.966 -2.149 -5.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.633 -2.574 -6.628 1.00 0.00 H new ATOM 153 N ALA A 8 13.399 0.677 -2.129 1.00 0.00 N ATOM 154 CA ALA A 8 13.998 1.926 -2.649 1.00 0.00 C ATOM 155 C ALA A 8 15.485 1.960 -2.335 1.00 0.00 C ATOM 156 O ALA A 8 16.278 1.478 -3.102 1.00 0.00 O ATOM 157 CB ALA A 8 13.262 3.055 -1.928 1.00 0.00 C ATOM 0 H ALA A 8 12.788 0.794 -1.321 1.00 0.00 H new ATOM 0 HA ALA A 8 13.902 2.013 -3.731 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.653 4.016 -2.263 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.197 2.998 -2.154 1.00 0.00 H new ATOM 0 HB3 ALA A 8 13.411 2.958 -0.853 1.00 0.00 H new ATOM 163 N LYS A 9 15.863 2.527 -1.220 1.00 0.00 N ATOM 164 CA LYS A 9 17.302 2.610 -0.860 1.00 0.00 C ATOM 165 C LYS A 9 18.080 1.390 -1.367 1.00 0.00 C ATOM 166 O LYS A 9 19.135 1.530 -1.944 1.00 0.00 O ATOM 167 CB LYS A 9 17.303 2.655 0.668 1.00 0.00 C ATOM 168 CG LYS A 9 17.696 4.058 1.138 1.00 0.00 C ATOM 169 CD LYS A 9 16.668 4.561 2.154 1.00 0.00 C ATOM 170 CE LYS A 9 17.225 4.400 3.570 1.00 0.00 C ATOM 171 NZ LYS A 9 16.072 4.678 4.470 1.00 0.00 N ATOM 0 H LYS A 9 15.226 2.940 -0.538 1.00 0.00 H new ATOM 0 HA LYS A 9 17.787 3.476 -1.310 1.00 0.00 H new ATOM 0 HB2 LYS A 9 16.316 2.395 1.051 1.00 0.00 H new ATOM 0 HB3 LYS A 9 18.002 1.918 1.064 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.689 4.038 1.588 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.745 4.738 0.287 1.00 0.00 H new ATOM 0 HD2 LYS A 9 16.434 5.608 1.961 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.738 4.002 2.052 1.00 0.00 H new ATOM 0 HE2 LYS A 9 17.616 3.395 3.729 1.00 0.00 H new ATOM 0 HE3 LYS A 9 18.045 5.094 3.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 16.392 5.249 5.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 15.340 5.199 3.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.677 3.780 4.815 1.00 0.00 H new ATOM 185 N LYS A 10 17.575 0.202 -1.167 1.00 0.00 N ATOM 186 CA LYS A 10 18.308 -1.007 -1.651 1.00 0.00 C ATOM 187 C LYS A 10 18.987 -0.722 -2.999 1.00 0.00 C ATOM 188 O LYS A 10 20.178 -0.902 -3.155 1.00 0.00 O ATOM 189 CB LYS A 10 17.239 -2.088 -1.806 1.00 0.00 C ATOM 190 CG LYS A 10 17.266 -3.011 -0.587 1.00 0.00 C ATOM 191 CD LYS A 10 16.656 -4.364 -0.959 1.00 0.00 C ATOM 192 CE LYS A 10 17.653 -5.155 -1.807 1.00 0.00 C ATOM 193 NZ LYS A 10 17.573 -6.550 -1.292 1.00 0.00 N ATOM 0 H LYS A 10 16.692 0.015 -0.692 1.00 0.00 H new ATOM 0 HA LYS A 10 19.096 -1.309 -0.961 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.255 -1.630 -1.907 1.00 0.00 H new ATOM 0 HB3 LYS A 10 17.417 -2.663 -2.715 1.00 0.00 H new ATOM 0 HG2 LYS A 10 18.291 -3.145 -0.241 1.00 0.00 H new ATOM 0 HG3 LYS A 10 16.708 -2.562 0.235 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.405 -4.923 -0.057 1.00 0.00 H new ATOM 0 HD3 LYS A 10 15.728 -4.217 -1.511 1.00 0.00 H new ATOM 0 HE2 LYS A 10 17.395 -5.109 -2.865 1.00 0.00 H new ATOM 0 HE3 LYS A 10 18.662 -4.754 -1.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 18.230 -7.155 -1.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 17.830 -6.563 -0.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 16.603 -6.907 -1.406 1.00 0.00 H new ATOM 207 N LEU A 11 18.235 -0.284 -3.973 1.00 0.00 N ATOM 208 CA LEU A 11 18.821 0.009 -5.303 1.00 0.00 C ATOM 209 C LEU A 11 19.146 1.505 -5.441 1.00 0.00 C ATOM 210 O LEU A 11 19.912 1.911 -6.293 1.00 0.00 O ATOM 211 CB LEU A 11 17.722 -0.377 -6.292 1.00 0.00 C ATOM 212 CG LEU A 11 17.685 -1.897 -6.483 1.00 0.00 C ATOM 213 CD1 LEU A 11 17.858 -2.610 -5.140 1.00 0.00 C ATOM 214 CD2 LEU A 11 16.337 -2.289 -7.083 1.00 0.00 C ATOM 0 H LEU A 11 17.232 -0.117 -3.899 1.00 0.00 H new ATOM 0 HA LEU A 11 19.753 -0.531 -5.468 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.756 -0.026 -5.928 1.00 0.00 H new ATOM 0 HB3 LEU A 11 17.898 0.112 -7.250 1.00 0.00 H new ATOM 0 HG LEU A 11 18.498 -2.190 -7.147 1.00 0.00 H new ATOM 0 HD11 LEU A 11 17.829 -3.689 -5.294 1.00 0.00 H new ATOM 0 HD12 LEU A 11 18.816 -2.332 -4.701 1.00 0.00 H new ATOM 0 HD13 LEU A 11 17.052 -2.318 -4.467 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.301 -3.369 -7.223 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.536 -1.984 -6.409 1.00 0.00 H new ATOM 0 HD23 LEU A 11 16.210 -1.794 -8.046 1.00 0.00 H new ATOM 226 N ILE A 12 18.540 2.325 -4.624 1.00 0.00 N ATOM 227 CA ILE A 12 18.763 3.788 -4.701 1.00 0.00 C ATOM 228 C ILE A 12 19.037 4.373 -3.323 1.00 0.00 C ATOM 229 O ILE A 12 18.469 5.376 -2.938 1.00 0.00 O ATOM 230 CB ILE A 12 17.457 4.321 -5.248 1.00 0.00 C ATOM 231 CG1 ILE A 12 16.351 4.140 -4.207 1.00 0.00 C ATOM 232 CG2 ILE A 12 17.088 3.537 -6.505 1.00 0.00 C ATOM 233 CD1 ILE A 12 15.268 5.165 -4.493 1.00 0.00 C ATOM 0 H ILE A 12 17.889 2.032 -3.895 1.00 0.00 H new ATOM 0 HA ILE A 12 19.624 4.047 -5.317 1.00 0.00 H new ATOM 0 HB ILE A 12 17.566 5.380 -5.483 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.943 3.130 -4.256 1.00 0.00 H new ATOM 0 HG13 ILE A 12 16.748 4.275 -3.201 1.00 0.00 H new ATOM 0 HG21 ILE A 12 16.148 3.915 -6.906 1.00 0.00 H new ATOM 0 HG22 ILE A 12 17.874 3.655 -7.251 1.00 0.00 H new ATOM 0 HG23 ILE A 12 16.979 2.481 -6.256 1.00 0.00 H new ATOM 0 HD11 ILE A 12 14.465 5.059 -3.764 1.00 0.00 H new ATOM 0 HD12 ILE A 12 15.689 6.168 -4.425 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.872 5.005 -5.496 1.00 0.00 H new ATOM 245 N GLU A 13 19.878 3.752 -2.571 1.00 0.00 N ATOM 246 CA GLU A 13 20.149 4.269 -1.209 1.00 0.00 C ATOM 247 C GLU A 13 20.574 5.739 -1.250 1.00 0.00 C ATOM 248 O GLU A 13 20.889 6.216 -2.328 1.00 0.00 O ATOM 249 CB GLU A 13 21.257 3.399 -0.667 1.00 0.00 C ATOM 250 CG GLU A 13 20.583 2.225 0.011 1.00 0.00 C ATOM 251 CD GLU A 13 21.195 1.996 1.395 1.00 0.00 C ATOM 252 OE1 GLU A 13 21.143 2.909 2.203 1.00 0.00 O ATOM 253 OE2 GLU A 13 21.704 0.911 1.623 1.00 0.00 O ATOM 254 OXT GLU A 13 20.581 6.364 -0.201 1.00 0.00 O ATOM 0 H GLU A 13 20.392 2.911 -2.833 1.00 0.00 H new ATOM 0 HA GLU A 13 19.260 4.231 -0.580 1.00 0.00 H new ATOM 0 HB2 GLU A 13 21.913 3.061 -1.469 1.00 0.00 H new ATOM 0 HB3 GLU A 13 21.876 3.953 0.039 1.00 0.00 H new ATOM 0 HG2 GLU A 13 19.514 2.414 0.104 1.00 0.00 H new ATOM 0 HG3 GLU A 13 20.697 1.329 -0.599 1.00 0.00 H new