USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 123 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 0.075 -0.183 -10.391 1.00 0.00 N ATOM 58 CA VAL A 4 -0.732 -0.440 -9.210 1.00 0.00 C ATOM 59 C VAL A 4 0.193 -0.453 -8.000 1.00 0.00 C ATOM 60 O VAL A 4 -0.241 -0.510 -6.849 1.00 0.00 O ATOM 61 CB VAL A 4 -1.486 -1.781 -9.301 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.486 -1.911 -8.163 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.180 -1.913 -10.649 1.00 0.00 C ATOM 0 HA VAL A 4 -1.484 0.344 -9.124 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.762 -2.590 -9.210 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.008 -2.864 -8.245 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.960 -1.866 -7.209 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.208 -1.096 -8.218 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.707 -2.866 -10.695 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.893 -1.098 -10.773 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.438 -1.870 -11.446 1.00 0.00 H new ATOM 73 N PHE A 5 1.487 -0.381 -8.308 1.00 0.00 N ATOM 74 CA PHE A 5 2.554 -0.362 -7.327 1.00 0.00 C ATOM 75 C PHE A 5 2.269 0.622 -6.204 1.00 0.00 C ATOM 76 O PHE A 5 2.747 0.464 -5.081 1.00 0.00 O ATOM 77 CB PHE A 5 3.857 0.001 -8.044 1.00 0.00 C ATOM 78 CG PHE A 5 5.072 -0.050 -7.164 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.661 -1.263 -6.841 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.627 1.115 -6.659 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.780 -1.312 -6.032 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.746 1.072 -5.849 1.00 0.00 C ATOM 83 CZ PHE A 5 7.323 -0.143 -5.535 1.00 0.00 C ATOM 0 H PHE A 5 1.823 -0.333 -9.270 1.00 0.00 H new ATOM 0 HA PHE A 5 2.636 -1.347 -6.868 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.000 -0.680 -8.883 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.764 1.004 -8.460 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.240 -2.180 -7.226 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.180 2.068 -6.901 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.230 -2.263 -5.788 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.169 1.987 -5.462 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.197 -0.179 -4.902 1.00 0.00 H new ATOM 93 N LYS A 6 1.479 1.627 -6.519 1.00 0.00 N ATOM 94 CA LYS A 6 1.106 2.642 -5.544 1.00 0.00 C ATOM 95 C LYS A 6 0.167 2.049 -4.504 1.00 0.00 C ATOM 96 O LYS A 6 0.282 2.336 -3.313 1.00 0.00 O ATOM 97 CB LYS A 6 0.442 3.835 -6.236 1.00 0.00 C ATOM 98 CG LYS A 6 0.637 5.152 -5.501 1.00 0.00 C ATOM 99 CD LYS A 6 1.625 6.055 -6.222 1.00 0.00 C ATOM 100 CE LYS A 6 2.998 5.410 -6.324 1.00 0.00 C ATOM 101 NZ LYS A 6 3.651 5.698 -7.631 1.00 0.00 N ATOM 0 H LYS A 6 1.079 1.767 -7.447 1.00 0.00 H new ATOM 0 HA LYS A 6 2.010 2.992 -5.046 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.844 3.929 -7.245 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.626 3.639 -6.335 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.322 5.662 -5.407 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.994 4.956 -4.490 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.252 6.279 -7.221 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.706 7.004 -5.692 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.631 5.773 -5.514 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.903 4.332 -6.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.585 5.241 -7.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.060 5.329 -8.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.765 6.726 -7.743 1.00 0.00 H new ATOM 115 N ARG A 7 -0.751 1.203 -4.961 1.00 0.00 N ATOM 116 CA ARG A 7 -1.692 0.555 -4.061 1.00 0.00 C ATOM 117 C ARG A 7 -0.945 -0.358 -3.099 1.00 0.00 C ATOM 118 O ARG A 7 -1.350 -0.533 -1.950 1.00 0.00 O ATOM 119 CB ARG A 7 -2.725 -0.251 -4.850 1.00 0.00 C ATOM 120 CG ARG A 7 -3.778 0.609 -5.530 1.00 0.00 C ATOM 121 CD ARG A 7 -4.492 1.510 -4.535 1.00 0.00 C ATOM 122 NE ARG A 7 -4.151 2.918 -4.727 1.00 0.00 N ATOM 123 CZ ARG A 7 -4.659 3.679 -5.694 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.528 3.171 -6.560 1.00 0.00 N ATOM 125 NH2 ARG A 7 -4.298 4.950 -5.796 1.00 0.00 N ATOM 0 H ARG A 7 -0.861 0.953 -5.944 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.214 1.325 -3.493 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.210 -0.845 -5.605 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.219 -0.951 -4.176 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.308 1.219 -6.302 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.505 -0.032 -6.029 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.569 1.381 -4.638 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.230 1.209 -3.521 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.485 3.343 -4.082 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.809 2.193 -6.486 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.914 3.758 -7.299 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.631 5.345 -5.134 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.687 5.533 -6.537 1.00 0.00 H new ATOM 139 N LEU A 8 0.157 -0.929 -3.577 1.00 0.00 N ATOM 140 CA LEU A 8 0.972 -1.815 -2.759 1.00 0.00 C ATOM 141 C LEU A 8 1.566 -1.048 -1.585 1.00 0.00 C ATOM 142 O LEU A 8 1.703 -1.585 -0.485 1.00 0.00 O ATOM 143 CB LEU A 8 2.086 -2.444 -3.600 1.00 0.00 C ATOM 144 CG LEU A 8 2.049 -3.971 -3.687 1.00 0.00 C ATOM 145 CD1 LEU A 8 1.369 -4.416 -4.973 1.00 0.00 C ATOM 146 CD2 LEU A 8 3.455 -4.545 -3.600 1.00 0.00 C ATOM 0 H LEU A 8 0.504 -0.793 -4.526 1.00 0.00 H new ATOM 0 HA LEU A 8 0.338 -2.613 -2.372 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.032 -2.037 -4.610 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.048 -2.142 -3.185 1.00 0.00 H new ATOM 0 HG LEU A 8 1.471 -4.349 -2.844 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.352 -5.505 -5.018 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.348 -4.036 -4.995 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.920 -4.026 -5.829 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.409 -5.632 -3.664 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.057 -4.159 -4.422 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.908 -4.256 -2.652 1.00 0.00 H new ATOM 158 N GLU A 9 1.911 0.215 -1.823 1.00 0.00 N ATOM 159 CA GLU A 9 2.480 1.054 -0.778 1.00 0.00 C ATOM 160 C GLU A 9 1.446 1.321 0.307 1.00 0.00 C ATOM 161 O GLU A 9 1.781 1.417 1.488 1.00 0.00 O ATOM 162 CB GLU A 9 2.984 2.373 -1.365 1.00 0.00 C ATOM 163 CG GLU A 9 4.300 2.843 -0.768 1.00 0.00 C ATOM 164 CD GLU A 9 5.504 2.330 -1.534 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.642 2.680 -2.725 1.00 0.00 O ATOM 166 OE2 GLU A 9 6.308 1.579 -0.943 1.00 0.00 O ATOM 0 H GLU A 9 1.806 0.676 -2.727 1.00 0.00 H new ATOM 0 HA GLU A 9 3.325 0.527 -0.334 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.104 2.259 -2.442 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.228 3.143 -1.208 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.320 3.933 -0.754 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.364 2.510 0.268 1.00 0.00 H new ATOM 173 N LYS A 10 0.185 1.425 -0.099 1.00 0.00 N ATOM 174 CA LYS A 10 -0.897 1.663 0.845 1.00 0.00 C ATOM 175 C LYS A 10 -1.093 0.440 1.729 1.00 0.00 C ATOM 176 O LYS A 10 -1.349 0.559 2.927 1.00 0.00 O ATOM 177 CB LYS A 10 -2.194 1.997 0.103 1.00 0.00 C ATOM 178 CG LYS A 10 -2.792 3.337 0.498 1.00 0.00 C ATOM 179 CD LYS A 10 -2.144 4.482 -0.264 1.00 0.00 C ATOM 180 CE LYS A 10 -2.371 5.814 0.433 1.00 0.00 C ATOM 181 NZ LYS A 10 -3.719 6.374 0.138 1.00 0.00 N ATOM 0 H LYS A 10 -0.111 1.348 -1.072 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.633 2.514 1.473 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.000 1.997 -0.970 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.925 1.212 0.294 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.864 3.330 0.303 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.664 3.493 1.569 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.074 4.298 -0.359 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.551 4.525 -1.274 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.260 5.684 1.509 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.606 6.524 0.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.833 7.282 0.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.817 6.523 -0.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.450 5.709 0.462 1.00 0.00 H new ATOM 195 N LEU A 11 -0.955 -0.739 1.131 1.00 0.00 N ATOM 196 CA LEU A 11 -1.100 -1.984 1.869 1.00 0.00 C ATOM 197 C LEU A 11 -0.005 -2.101 2.920 1.00 0.00 C ATOM 198 O LEU A 11 -0.217 -2.667 3.992 1.00 0.00 O ATOM 199 CB LEU A 11 -1.052 -3.181 0.916 1.00 0.00 C ATOM 200 CG LEU A 11 -2.111 -4.255 1.172 1.00 0.00 C ATOM 201 CD1 LEU A 11 -3.360 -3.980 0.349 1.00 0.00 C ATOM 202 CD2 LEU A 11 -1.556 -5.636 0.857 1.00 0.00 C ATOM 0 H LEU A 11 -0.744 -0.856 0.140 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.068 -1.981 2.369 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.164 -2.818 -0.105 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.066 -3.641 0.984 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.383 -4.226 2.227 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.102 -4.754 0.544 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.769 -3.008 0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.105 -3.981 -0.711 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.323 -6.388 1.045 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.256 -5.677 -0.190 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.691 -5.834 1.490 1.00 0.00 H new ATOM 214 N PHE A 12 1.165 -1.547 2.612 1.00 0.00 N ATOM 215 CA PHE A 12 2.286 -1.577 3.540 1.00 0.00 C ATOM 216 C PHE A 12 1.956 -0.764 4.783 1.00 0.00 C ATOM 217 O PHE A 12 2.343 -1.124 5.895 1.00 0.00 O ATOM 218 CB PHE A 12 3.549 -1.033 2.871 1.00 0.00 C ATOM 219 CG PHE A 12 4.816 -1.381 3.599 1.00 0.00 C ATOM 220 CD1 PHE A 12 5.429 -2.608 3.401 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.394 -0.482 4.481 1.00 0.00 C ATOM 222 CE1 PHE A 12 6.596 -2.931 4.068 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.561 -0.800 5.151 1.00 0.00 C ATOM 224 CZ PHE A 12 7.162 -2.026 4.944 1.00 0.00 C ATOM 0 H PHE A 12 1.359 -1.074 1.729 1.00 0.00 H new ATOM 0 HA PHE A 12 2.469 -2.611 3.833 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.607 -1.421 1.854 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.471 0.051 2.795 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.990 -3.320 2.718 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.928 0.478 4.647 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.065 -3.890 3.904 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.002 -0.090 5.835 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.073 -2.277 5.466 1.00 0.00 H new ATOM 234 N SER A 13 1.222 0.328 4.590 1.00 0.00 N ATOM 235 CA SER A 13 0.825 1.177 5.703 1.00 0.00 C ATOM 236 C SER A 13 -0.179 0.455 6.590 1.00 0.00 C ATOM 237 O SER A 13 -0.375 0.815 7.751 1.00 0.00 O ATOM 238 CB SER A 13 0.231 2.492 5.193 1.00 0.00 C ATOM 239 OG SER A 13 0.600 3.576 6.027 1.00 0.00 O ATOM 0 H SER A 13 0.893 0.643 3.677 1.00 0.00 H new ATOM 0 HA SER A 13 1.713 1.405 6.293 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.574 2.679 4.175 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.855 2.413 5.154 1.00 0.00 H new ATOM 0 HG SER A 13 0.209 4.404 5.679 1.00 0.00 H new ATOM 245 N LYS A 14 -0.799 -0.579 6.036 1.00 0.00 N ATOM 246 CA LYS A 14 -1.771 -1.373 6.773 1.00 0.00 C ATOM 247 C LYS A 14 -1.065 -2.405 7.644 1.00 0.00 C ATOM 248 O LYS A 14 -1.650 -2.954 8.578 1.00 0.00 O ATOM 249 CB LYS A 14 -2.738 -2.065 5.811 1.00 0.00 C ATOM 250 CG LYS A 14 -4.032 -2.517 6.470 1.00 0.00 C ATOM 251 CD LYS A 14 -4.211 -4.024 6.380 1.00 0.00 C ATOM 252 CE LYS A 14 -5.681 -4.409 6.335 1.00 0.00 C ATOM 253 NZ LYS A 14 -5.955 -5.643 7.121 1.00 0.00 N ATOM 0 H LYS A 14 -0.645 -0.887 5.076 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.342 -0.705 7.418 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.975 -1.383 4.994 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.243 -2.930 5.371 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.034 -2.212 7.516 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.877 -2.021 5.992 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.708 -4.398 5.488 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.735 -4.500 7.238 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.283 -3.589 6.725 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.985 -4.563 5.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.968 -5.872 7.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.400 -6.432 6.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.689 -5.488 8.114 1.00 0.00 H new ATOM 267 N ILE A 15 0.201 -2.657 7.332 1.00 0.00 N ATOM 268 CA ILE A 15 1.000 -3.614 8.084 1.00 0.00 C ATOM 269 C ILE A 15 1.623 -2.957 9.311 1.00 0.00 C ATOM 270 O ILE A 15 1.910 -3.624 10.305 1.00 0.00 O ATOM 271 CB ILE A 15 2.119 -4.220 7.216 1.00 0.00 C ATOM 272 CG1 ILE A 15 1.559 -4.677 5.868 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.784 -5.381 7.941 1.00 0.00 C ATOM 274 CD1 ILE A 15 2.621 -5.156 4.903 1.00 0.00 C ATOM 0 H ILE A 15 0.696 -2.210 6.561 1.00 0.00 H new ATOM 0 HA ILE A 15 0.327 -4.411 8.400 1.00 0.00 H new ATOM 0 HB ILE A 15 2.872 -3.453 7.034 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.842 -5.481 6.035 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.012 -3.852 5.413 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.572 -5.798 7.314 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.215 -5.026 8.878 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.042 -6.151 8.151 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.151 -5.464 3.969 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.325 -4.347 4.706 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.153 -6.002 5.338 1.00 0.00 H new