USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 116 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 10 GLN : amide:sc= -0.0668 K(o=-0.067,f=-2.5) USER MOD Single : A 14 GLN : amide:sc= -0.0527 X(o=-0.053,f=-0.053) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 98 N PHE A 7 -20.499 -14.836 7.155 1.00 0.00 N ATOM 99 CA PHE A 7 -20.025 -15.660 8.215 1.00 0.00 C ATOM 100 C PHE A 7 -20.627 -15.031 9.408 1.00 0.00 C ATOM 101 O PHE A 7 -21.721 -15.358 9.821 1.00 0.00 O ATOM 102 CB PHE A 7 -18.455 -15.687 8.408 1.00 0.00 C ATOM 103 CG PHE A 7 -18.011 -15.665 9.867 1.00 0.00 C ATOM 104 CD1 PHE A 7 -18.735 -16.349 10.836 1.00 0.00 C ATOM 105 CD2 PHE A 7 -16.978 -14.842 10.273 1.00 0.00 C ATOM 106 CE1 PHE A 7 -18.432 -16.219 12.168 1.00 0.00 C ATOM 107 CE2 PHE A 7 -16.662 -14.736 11.614 1.00 0.00 C ATOM 108 CZ PHE A 7 -17.390 -15.421 12.557 1.00 0.00 C ATOM 0 HA PHE A 7 -20.290 -16.699 8.020 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -18.055 -16.582 7.930 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -18.021 -14.830 7.893 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -19.549 -16.993 10.536 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -16.417 -14.281 9.541 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -19.015 -16.746 12.909 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.837 -14.111 11.923 1.00 0.00 H new ATOM 0 HZ PHE A 7 -17.140 -15.330 13.604 1.00 0.00 H new ATOM 118 N PHE A 8 -19.920 -14.019 9.895 1.00 0.00 N ATOM 119 CA PHE A 8 -20.239 -13.368 11.096 1.00 0.00 C ATOM 120 C PHE A 8 -21.514 -12.636 10.974 1.00 0.00 C ATOM 121 O PHE A 8 -22.387 -12.863 11.796 1.00 0.00 O ATOM 122 CB PHE A 8 -19.053 -12.485 11.533 1.00 0.00 C ATOM 123 CG PHE A 8 -18.965 -11.232 10.836 1.00 0.00 C ATOM 124 CD1 PHE A 8 -19.189 -10.077 11.506 1.00 0.00 C ATOM 125 CD2 PHE A 8 -18.710 -11.224 9.502 1.00 0.00 C ATOM 126 CE1 PHE A 8 -19.165 -8.915 10.861 1.00 0.00 C ATOM 127 CE2 PHE A 8 -18.671 -10.063 8.837 1.00 0.00 C ATOM 128 CZ PHE A 8 -18.902 -8.890 9.512 1.00 0.00 C ATOM 0 H PHE A 8 -19.094 -13.641 9.431 1.00 0.00 H new ATOM 0 HA PHE A 8 -20.399 -14.099 11.888 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -19.135 -12.289 12.602 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -18.127 -13.039 11.381 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -19.388 -10.100 12.567 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -18.539 -12.153 8.979 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -19.351 -7.995 11.394 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -18.460 -10.049 7.778 1.00 0.00 H new ATOM 0 HZ PHE A 8 -18.877 -7.948 8.984 1.00 0.00 H new ATOM 138 N ARG A 9 -21.755 -11.861 9.910 1.00 0.00 N ATOM 139 CA ARG A 9 -22.988 -11.113 9.888 1.00 0.00 C ATOM 140 C ARG A 9 -24.177 -12.042 9.827 1.00 0.00 C ATOM 141 O ARG A 9 -25.315 -11.590 9.719 1.00 0.00 O ATOM 142 CB ARG A 9 -23.120 -10.061 8.757 1.00 0.00 C ATOM 143 CG ARG A 9 -21.837 -9.861 7.970 1.00 0.00 C ATOM 144 CD ARG A 9 -21.565 -11.028 7.030 1.00 0.00 C ATOM 145 NE ARG A 9 -22.265 -10.782 5.731 1.00 0.00 N ATOM 146 CZ ARG A 9 -21.684 -10.013 4.759 1.00 0.00 C ATOM 147 NH1 ARG A 9 -20.454 -9.459 4.962 1.00 0.00 N ATOM 148 NH2 ARG A 9 -22.339 -9.805 3.580 1.00 0.00 N ATOM 0 H ARG A 9 -21.143 -11.746 9.102 1.00 0.00 H new ATOM 0 HA ARG A 9 -22.966 -10.550 10.821 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -23.912 -10.369 8.075 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -23.425 -9.108 9.190 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -21.903 -8.938 7.394 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -21.001 -9.747 8.660 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -20.493 -11.136 6.865 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -21.915 -11.959 7.475 1.00 0.00 H new ATOM 0 HE ARG A 9 -23.185 -11.192 5.568 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -19.962 -9.617 5.842 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -20.026 -8.887 4.234 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -23.257 -10.222 3.426 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -21.910 -9.233 2.853 1.00 0.00 H new ATOM 162 N GLN A 10 -23.950 -13.365 9.871 1.00 0.00 N ATOM 163 CA GLN A 10 -25.054 -14.255 9.929 1.00 0.00 C ATOM 164 C GLN A 10 -24.628 -15.442 10.732 1.00 0.00 C ATOM 165 O GLN A 10 -25.095 -16.564 10.547 1.00 0.00 O ATOM 166 CB GLN A 10 -25.606 -14.686 8.563 1.00 0.00 C ATOM 167 CG GLN A 10 -24.673 -15.602 7.733 1.00 0.00 C ATOM 168 CD GLN A 10 -23.943 -14.789 6.658 1.00 0.00 C ATOM 169 OE1 GLN A 10 -23.716 -13.592 6.811 1.00 0.00 O ATOM 170 NE2 GLN A 10 -23.575 -15.481 5.524 1.00 0.00 N ATOM 0 H GLN A 10 -23.030 -13.804 9.867 1.00 0.00 H new ATOM 0 HA GLN A 10 -25.885 -13.726 10.394 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -26.552 -15.204 8.719 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -25.824 -13.792 7.979 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -23.948 -16.083 8.389 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -25.255 -16.396 7.265 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -23.786 -16.476 5.443 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -23.092 -14.998 4.766 1.00 0.00 H new ATOM 178 N PHE A 11 -23.693 -15.181 11.655 1.00 0.00 N ATOM 179 CA PHE A 11 -23.212 -16.179 12.551 1.00 0.00 C ATOM 180 C PHE A 11 -23.236 -15.562 13.896 1.00 0.00 C ATOM 181 O PHE A 11 -23.861 -16.074 14.809 1.00 0.00 O ATOM 182 CB PHE A 11 -21.785 -16.632 12.255 1.00 0.00 C ATOM 183 CG PHE A 11 -21.260 -17.599 13.231 1.00 0.00 C ATOM 184 CD1 PHE A 11 -21.183 -18.925 12.912 1.00 0.00 C ATOM 185 CD2 PHE A 11 -20.864 -17.163 14.471 1.00 0.00 C ATOM 186 CE1 PHE A 11 -20.707 -19.828 13.830 1.00 0.00 C ATOM 187 CE2 PHE A 11 -20.384 -18.061 15.393 1.00 0.00 C ATOM 188 CZ PHE A 11 -20.305 -19.396 15.072 1.00 0.00 C ATOM 0 H PHE A 11 -23.264 -14.264 11.782 1.00 0.00 H new ATOM 0 HA PHE A 11 -23.840 -17.065 12.458 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -21.753 -17.078 11.261 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -21.133 -15.759 12.234 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -21.497 -19.264 11.936 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.930 -16.115 14.722 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -20.648 -20.876 13.577 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -20.069 -17.719 16.368 1.00 0.00 H new ATOM 0 HZ PHE A 11 -19.928 -20.104 15.795 1.00 0.00 H new ATOM 198 N ILE A 12 -22.582 -14.395 14.023 1.00 0.00 N ATOM 199 CA ILE A 12 -22.525 -13.718 15.295 1.00 0.00 C ATOM 200 C ILE A 12 -23.765 -12.953 15.410 1.00 0.00 C ATOM 201 O ILE A 12 -24.150 -12.456 16.467 1.00 0.00 O ATOM 202 CB ILE A 12 -21.425 -12.685 15.448 1.00 0.00 C ATOM 203 CG1 ILE A 12 -20.739 -12.354 14.158 1.00 0.00 C ATOM 204 CG2 ILE A 12 -20.435 -13.135 16.525 1.00 0.00 C ATOM 205 CD1 ILE A 12 -21.468 -11.214 13.495 1.00 0.00 C ATOM 0 H ILE A 12 -22.097 -13.920 13.262 1.00 0.00 H new ATOM 0 HA ILE A 12 -22.353 -14.496 16.039 1.00 0.00 H new ATOM 0 HB ILE A 12 -21.894 -11.754 15.767 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -19.700 -12.080 14.343 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -20.727 -13.225 13.503 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -19.647 -12.389 16.630 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -20.957 -13.248 17.475 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -19.994 -14.090 16.238 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -20.976 -10.965 12.555 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -22.499 -11.507 13.299 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -21.457 -10.344 14.152 1.00 0.00 H new ATOM 217 N LEU A 13 -24.416 -12.881 14.284 1.00 0.00 N ATOM 218 CA LEU A 13 -25.550 -12.095 14.137 1.00 0.00 C ATOM 219 C LEU A 13 -26.759 -12.972 14.171 1.00 0.00 C ATOM 220 O LEU A 13 -27.854 -12.606 13.747 1.00 0.00 O ATOM 221 CB LEU A 13 -25.339 -11.353 12.848 1.00 0.00 C ATOM 222 CG LEU A 13 -25.051 -9.858 13.093 1.00 0.00 C ATOM 223 CD1 LEU A 13 -23.977 -9.671 14.193 1.00 0.00 C ATOM 224 CD2 LEU A 13 -24.633 -9.144 11.797 1.00 0.00 C ATOM 0 H LEU A 13 -24.146 -13.388 13.441 1.00 0.00 H new ATOM 0 HA LEU A 13 -25.713 -11.372 14.936 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -24.508 -11.799 12.303 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -26.224 -11.455 12.220 1.00 0.00 H new ATOM 0 HG LEU A 13 -25.978 -9.401 13.440 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -23.793 -8.607 14.345 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -24.329 -10.116 15.124 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -23.052 -10.158 13.885 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -24.438 -8.092 12.008 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -23.730 -9.608 11.401 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -25.434 -9.224 11.063 1.00 0.00 H new ATOM 236 N GLN A 14 -26.533 -14.174 14.717 1.00 0.00 N ATOM 237 CA GLN A 14 -27.557 -15.148 14.918 1.00 0.00 C ATOM 238 C GLN A 14 -26.845 -16.239 15.612 1.00 0.00 C ATOM 239 O GLN A 14 -26.960 -17.422 15.293 1.00 0.00 O ATOM 240 CB GLN A 14 -28.229 -15.702 13.647 1.00 0.00 C ATOM 241 CG GLN A 14 -27.274 -15.813 12.459 1.00 0.00 C ATOM 242 CD GLN A 14 -28.031 -16.432 11.291 1.00 0.00 C ATOM 243 OE1 GLN A 14 -28.594 -15.729 10.458 1.00 0.00 O ATOM 244 NE2 GLN A 14 -28.051 -17.787 11.228 1.00 0.00 N ATOM 0 H GLN A 14 -25.611 -14.480 15.029 1.00 0.00 H new ATOM 0 HA GLN A 14 -28.388 -14.695 15.458 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -28.645 -16.686 13.863 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -29.064 -15.056 13.374 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -26.893 -14.829 12.185 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -26.412 -16.427 12.721 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -27.571 -18.338 11.940 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -28.546 -18.255 10.469 1.00 0.00 H new ATOM 253 N ARG A 15 -26.081 -15.813 16.623 1.00 0.00 N ATOM 254 CA ARG A 15 -25.272 -16.707 17.363 1.00 0.00 C ATOM 255 C ARG A 15 -26.081 -17.244 18.501 1.00 0.00 C ATOM 256 O ARG A 15 -26.180 -16.637 19.566 1.00 0.00 O ATOM 257 CB ARG A 15 -24.024 -15.993 17.898 1.00 0.00 C ATOM 258 CG ARG A 15 -22.728 -16.746 17.576 1.00 0.00 C ATOM 259 CD ARG A 15 -21.524 -16.095 18.246 1.00 0.00 C ATOM 260 NE ARG A 15 -21.116 -16.920 19.421 1.00 0.00 N ATOM 261 CZ ARG A 15 -20.046 -16.549 20.186 1.00 0.00 C ATOM 262 NH1 ARG A 15 -19.340 -15.424 19.875 1.00 0.00 N ATOM 263 NH2 ARG A 15 -19.684 -17.308 21.260 1.00 0.00 N ATOM 0 H ARG A 15 -26.026 -14.841 16.927 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.942 -17.521 16.717 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -23.973 -14.991 17.472 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -24.112 -15.876 18.978 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.815 -17.781 17.907 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.577 -16.769 16.497 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -20.699 -16.013 17.539 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -21.772 -15.083 18.565 1.00 0.00 H new ATOM 0 HE ARG A 15 -21.638 -17.765 19.654 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -19.610 -14.858 19.070 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -18.542 -15.148 20.447 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -20.211 -18.150 21.490 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -18.886 -17.033 21.833 1.00 0.00 H new ATOM 277 N LYS A 16 -26.716 -18.408 18.264 1.00 0.00 N ATOM 278 CA LYS A 16 -27.505 -19.054 19.282 1.00 0.00 C ATOM 279 C LYS A 16 -26.592 -19.450 20.406 1.00 0.00 C ATOM 280 O LYS A 16 -26.969 -19.378 21.575 1.00 0.00 O ATOM 281 CB LYS A 16 -28.232 -20.314 18.764 1.00 0.00 C ATOM 282 CG LYS A 16 -29.109 -20.986 19.826 1.00 0.00 C ATOM 283 CD LYS A 16 -30.285 -20.109 20.267 1.00 0.00 C ATOM 284 CE LYS A 16 -31.213 -20.825 21.250 1.00 0.00 C ATOM 285 NZ LYS A 16 -32.327 -19.935 21.644 1.00 0.00 N ATOM 0 H LYS A 16 -26.686 -18.904 17.373 1.00 0.00 H new ATOM 0 HA LYS A 16 -28.269 -18.349 19.609 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -28.852 -20.042 17.910 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -27.493 -21.031 18.406 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -29.492 -21.927 19.432 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -28.497 -21.229 20.695 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -29.902 -19.200 20.730 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -30.856 -19.804 19.390 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -31.608 -21.733 20.793 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -30.652 -21.131 22.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -32.950 -20.433 22.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -31.945 -19.081 22.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -32.870 -19.664 20.800 1.00 0.00 H new ATOM 299 N LYS A 17 -25.366 -19.908 20.057 1.00 0.00 N ATOM 300 CA LYS A 17 -24.405 -20.323 21.060 1.00 0.00 C ATOM 301 C LYS A 17 -24.923 -21.611 21.719 1.00 0.00 C ATOM 302 O LYS A 17 -24.826 -21.722 22.973 1.00 0.00 O ATOM 303 CB LYS A 17 -24.161 -19.264 22.162 1.00 0.00 C ATOM 304 CG LYS A 17 -23.832 -17.878 21.595 1.00 0.00 C ATOM 305 CD LYS A 17 -24.464 -16.748 22.410 1.00 0.00 C ATOM 306 CE LYS A 17 -23.906 -16.657 23.833 1.00 0.00 C ATOM 307 NZ LYS A 17 -24.523 -15.522 24.555 1.00 0.00 N ATOM 308 OXT LYS A 17 -25.409 -22.506 20.974 1.00 0.00 O ATOM 0 H LYS A 17 -25.039 -19.992 19.095 1.00 0.00 H new ATOM 0 HA LYS A 17 -23.452 -20.473 20.552 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -25.047 -19.192 22.792 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -23.342 -19.594 22.801 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -22.750 -17.745 21.573 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -24.182 -17.818 20.564 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -24.297 -15.800 21.898 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -25.542 -16.899 22.457 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -24.102 -17.586 24.368 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -22.824 -16.530 23.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -24.136 -15.472 25.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -24.315 -14.636 24.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -25.553 -15.659 24.603 1.00 0.00 H new