USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=1 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= -0.967 K(o=-0.97,f=-4.3!) USER MOD Single : A 14 GLN : amide:sc= -0.0464 X(o=-0.046,f=-0.22) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.00481) USER MOD ----------------------------------------------------------------- ATOM 98 N PHE A 7 -21.424 -15.785 6.368 1.00 0.00 N ATOM 99 CA PHE A 7 -21.065 -16.780 7.317 1.00 0.00 C ATOM 100 C PHE A 7 -21.140 -16.037 8.590 1.00 0.00 C ATOM 101 O PHE A 7 -22.169 -15.957 9.228 1.00 0.00 O ATOM 102 CB PHE A 7 -19.607 -17.371 7.177 1.00 0.00 C ATOM 103 CG PHE A 7 -18.894 -17.580 8.508 1.00 0.00 C ATOM 104 CD1 PHE A 7 -19.600 -18.040 9.614 1.00 0.00 C ATOM 105 CD2 PHE A 7 -17.580 -17.197 8.677 1.00 0.00 C ATOM 106 CE1 PHE A 7 -19.008 -18.114 10.851 1.00 0.00 C ATOM 107 CE2 PHE A 7 -16.988 -17.278 9.924 1.00 0.00 C ATOM 108 CZ PHE A 7 -17.704 -17.728 11.007 1.00 0.00 C ATOM 0 HA PHE A 7 -21.714 -17.649 7.206 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -19.661 -18.324 6.652 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.011 -16.700 6.559 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -20.630 -18.344 9.499 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -17.012 -16.833 7.834 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -19.570 -18.476 11.699 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.956 -16.986 10.048 1.00 0.00 H new ATOM 0 HZ PHE A 7 -17.238 -17.777 11.980 1.00 0.00 H new ATOM 118 N PHE A 8 -20.029 -15.368 8.878 1.00 0.00 N ATOM 119 CA PHE A 8 -19.825 -14.705 10.094 1.00 0.00 C ATOM 120 C PHE A 8 -20.742 -13.556 10.229 1.00 0.00 C ATOM 121 O PHE A 8 -21.435 -13.486 11.232 1.00 0.00 O ATOM 122 CB PHE A 8 -18.334 -14.330 10.223 1.00 0.00 C ATOM 123 CG PHE A 8 -17.954 -13.154 9.490 1.00 0.00 C ATOM 124 CD1 PHE A 8 -17.584 -12.040 10.163 1.00 0.00 C ATOM 125 CD2 PHE A 8 -18.020 -13.157 8.132 1.00 0.00 C ATOM 126 CE1 PHE A 8 -17.284 -10.926 9.502 1.00 0.00 C ATOM 127 CE2 PHE A 8 -17.710 -12.049 7.444 1.00 0.00 C ATOM 128 CZ PHE A 8 -17.342 -10.914 8.129 1.00 0.00 C ATOM 0 H PHE A 8 -19.243 -15.289 8.233 1.00 0.00 H new ATOM 0 HA PHE A 8 -20.065 -15.364 10.928 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -18.099 -14.179 11.277 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -17.729 -15.169 9.879 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -17.532 -12.056 11.242 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -18.322 -14.052 7.608 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -16.996 -10.035 10.041 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -17.749 -12.047 6.365 1.00 0.00 H new ATOM 0 HZ PHE A 8 -17.098 -10.012 7.587 1.00 0.00 H new ATOM 138 N ARG A 9 -20.909 -12.703 9.216 1.00 0.00 N ATOM 139 CA ARG A 9 -21.755 -11.556 9.428 1.00 0.00 C ATOM 140 C ARG A 9 -23.169 -11.968 9.737 1.00 0.00 C ATOM 141 O ARG A 9 -24.020 -11.115 9.986 1.00 0.00 O ATOM 142 CB ARG A 9 -21.769 -10.527 8.281 1.00 0.00 C ATOM 143 CG ARG A 9 -21.807 -11.170 6.897 1.00 0.00 C ATOM 144 CD ARG A 9 -20.416 -11.286 6.290 1.00 0.00 C ATOM 145 NE ARG A 9 -20.512 -11.078 4.812 1.00 0.00 N ATOM 146 CZ ARG A 9 -20.471 -9.818 4.279 1.00 0.00 C ATOM 147 NH1 ARG A 9 -20.354 -8.729 5.094 1.00 0.00 N ATOM 148 NH2 ARG A 9 -20.551 -9.652 2.928 1.00 0.00 N ATOM 0 H ARG A 9 -20.488 -12.786 8.290 1.00 0.00 H new ATOM 0 HA ARG A 9 -21.304 -11.054 10.284 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -22.636 -9.876 8.396 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -20.884 -9.896 8.357 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -22.256 -12.161 6.968 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -22.443 -10.578 6.238 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -19.749 -10.546 6.732 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -19.991 -12.266 6.506 1.00 0.00 H new ATOM 0 HE ARG A 9 -20.609 -11.884 4.194 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -20.297 -8.852 6.105 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -20.324 -7.792 4.692 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -20.641 -10.465 2.319 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -20.521 -8.715 2.527 1.00 0.00 H new ATOM 162 N GLN A 10 -23.482 -13.275 9.703 1.00 0.00 N ATOM 163 CA GLN A 10 -24.787 -13.672 10.097 1.00 0.00 C ATOM 164 C GLN A 10 -24.671 -14.972 10.824 1.00 0.00 C ATOM 165 O GLN A 10 -25.595 -15.782 10.866 1.00 0.00 O ATOM 166 CB GLN A 10 -25.801 -13.769 8.949 1.00 0.00 C ATOM 167 CG GLN A 10 -25.553 -14.916 7.941 1.00 0.00 C ATOM 168 CD GLN A 10 -24.820 -14.388 6.702 1.00 0.00 C ATOM 169 OE1 GLN A 10 -24.149 -13.363 6.755 1.00 0.00 O ATOM 170 NE2 GLN A 10 -24.975 -15.116 5.545 1.00 0.00 N ATOM 0 H GLN A 10 -22.856 -14.027 9.414 1.00 0.00 H new ATOM 0 HA GLN A 10 -25.189 -12.890 10.741 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -26.797 -13.892 9.375 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -25.801 -12.824 8.406 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -24.964 -15.702 8.413 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -26.503 -15.362 7.647 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -25.543 -15.963 5.548 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -24.522 -14.809 4.684 1.00 0.00 H new ATOM 178 N PHE A 11 -23.487 -15.173 11.422 1.00 0.00 N ATOM 179 CA PHE A 11 -23.226 -16.334 12.208 1.00 0.00 C ATOM 180 C PHE A 11 -22.725 -15.838 13.503 1.00 0.00 C ATOM 181 O PHE A 11 -23.283 -16.139 14.535 1.00 0.00 O ATOM 182 CB PHE A 11 -22.173 -17.269 11.616 1.00 0.00 C ATOM 183 CG PHE A 11 -21.849 -18.410 12.489 1.00 0.00 C ATOM 184 CD1 PHE A 11 -22.335 -19.656 12.203 1.00 0.00 C ATOM 185 CD2 PHE A 11 -21.072 -18.214 13.607 1.00 0.00 C ATOM 186 CE1 PHE A 11 -22.045 -20.715 13.027 1.00 0.00 C ATOM 187 CE2 PHE A 11 -20.777 -19.269 14.433 1.00 0.00 C ATOM 188 CZ PHE A 11 -21.264 -20.523 14.144 1.00 0.00 C ATOM 0 H PHE A 11 -22.703 -14.524 11.360 1.00 0.00 H new ATOM 0 HA PHE A 11 -24.144 -16.918 12.274 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -22.529 -17.644 10.657 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -21.263 -16.702 11.419 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -22.948 -19.807 11.327 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.694 -17.228 13.835 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -22.429 -21.698 12.799 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -20.164 -19.115 15.309 1.00 0.00 H new ATOM 0 HZ PHE A 11 -21.034 -21.355 14.793 1.00 0.00 H new ATOM 198 N ILE A 12 -21.664 -15.013 13.462 1.00 0.00 N ATOM 199 CA ILE A 12 -21.093 -14.494 14.683 1.00 0.00 C ATOM 200 C ILE A 12 -21.943 -13.380 15.083 1.00 0.00 C ATOM 201 O ILE A 12 -21.969 -12.925 16.225 1.00 0.00 O ATOM 202 CB ILE A 12 -19.704 -13.896 14.570 1.00 0.00 C ATOM 203 CG1 ILE A 12 -19.229 -13.755 13.156 1.00 0.00 C ATOM 204 CG2 ILE A 12 -18.725 -14.704 15.427 1.00 0.00 C ATOM 205 CD1 ILE A 12 -19.615 -12.392 12.640 1.00 0.00 C ATOM 0 H ILE A 12 -21.203 -14.705 12.606 1.00 0.00 H new ATOM 0 HA ILE A 12 -21.027 -15.341 15.366 1.00 0.00 H new ATOM 0 HB ILE A 12 -19.754 -12.876 14.952 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -18.148 -13.883 13.108 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -19.670 -14.532 12.532 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -17.727 -14.273 15.344 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -19.046 -14.679 16.468 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -18.704 -15.737 15.079 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -19.272 -12.282 11.611 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -20.699 -12.283 12.675 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -19.153 -11.624 13.260 1.00 0.00 H new ATOM 217 N LEU A 13 -22.664 -12.944 14.097 1.00 0.00 N ATOM 218 CA LEU A 13 -23.465 -11.824 14.202 1.00 0.00 C ATOM 219 C LEU A 13 -24.874 -12.260 14.440 1.00 0.00 C ATOM 220 O LEU A 13 -25.787 -11.446 14.544 1.00 0.00 O ATOM 221 CB LEU A 13 -23.259 -11.085 12.912 1.00 0.00 C ATOM 222 CG LEU A 13 -22.399 -9.820 13.098 1.00 0.00 C ATOM 223 CD1 LEU A 13 -21.157 -10.109 13.977 1.00 0.00 C ATOM 224 CD2 LEU A 13 -21.979 -9.223 11.745 1.00 0.00 C ATOM 0 H LEU A 13 -22.693 -13.390 13.180 1.00 0.00 H new ATOM 0 HA LEU A 13 -23.222 -11.167 15.037 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -22.780 -11.745 12.189 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -24.227 -10.806 12.496 1.00 0.00 H new ATOM 0 HG LEU A 13 -23.014 -9.083 13.614 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -20.571 -9.197 14.089 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -21.479 -10.457 14.959 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -20.546 -10.877 13.502 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -21.374 -8.332 11.913 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -21.397 -9.957 11.188 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -22.868 -8.956 11.174 1.00 0.00 H new ATOM 236 N GLN A 14 -25.052 -13.591 14.546 1.00 0.00 N ATOM 237 CA GLN A 14 -26.337 -14.163 14.831 1.00 0.00 C ATOM 238 C GLN A 14 -26.029 -15.375 15.632 1.00 0.00 C ATOM 239 O GLN A 14 -26.698 -16.406 15.560 1.00 0.00 O ATOM 240 CB GLN A 14 -27.136 -14.576 13.583 1.00 0.00 C ATOM 241 CG GLN A 14 -27.587 -13.371 12.753 1.00 0.00 C ATOM 242 CD GLN A 14 -28.714 -12.658 13.494 1.00 0.00 C ATOM 243 OE1 GLN A 14 -29.760 -13.241 13.763 1.00 0.00 O ATOM 244 NE2 GLN A 14 -28.502 -11.365 13.838 1.00 0.00 N ATOM 0 H GLN A 14 -24.304 -14.275 14.434 1.00 0.00 H new ATOM 0 HA GLN A 14 -26.963 -13.427 15.336 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.524 -15.232 12.964 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -28.010 -15.151 13.889 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -26.751 -12.690 12.591 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -27.928 -13.696 11.770 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -27.620 -10.912 13.598 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -29.224 -10.845 14.337 1.00 0.00 H new ATOM 253 N ARG A 15 -24.970 -15.232 16.432 1.00 0.00 N ATOM 254 CA ARG A 15 -24.485 -16.299 17.250 1.00 0.00 C ATOM 255 C ARG A 15 -25.285 -16.319 18.519 1.00 0.00 C ATOM 256 O ARG A 15 -24.920 -15.710 19.523 1.00 0.00 O ATOM 257 CB ARG A 15 -22.995 -16.102 17.569 1.00 0.00 C ATOM 258 CG ARG A 15 -22.118 -17.258 17.058 1.00 0.00 C ATOM 259 CD ARG A 15 -20.654 -17.077 17.448 1.00 0.00 C ATOM 260 NE ARG A 15 -20.326 -18.015 18.563 1.00 0.00 N ATOM 261 CZ ARG A 15 -19.050 -18.094 19.042 1.00 0.00 C ATOM 262 NH1 ARG A 15 -18.067 -17.313 18.506 1.00 0.00 N ATOM 263 NH2 ARG A 15 -18.757 -18.956 20.059 1.00 0.00 N ATOM 0 H ARG A 15 -24.438 -14.366 16.517 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.592 -17.246 16.721 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -22.653 -15.168 17.123 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -22.869 -16.005 18.647 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.488 -18.200 17.462 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.199 -17.323 15.973 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -20.010 -17.272 16.591 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -20.471 -16.048 17.757 1.00 0.00 H new ATOM 0 HE ARG A 15 -21.058 -18.599 18.968 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -18.285 -16.669 17.746 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -17.114 -17.374 18.866 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -19.491 -19.540 20.460 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -17.804 -19.016 20.418 1.00 0.00 H new ATOM 277 N LYS A 16 -26.428 -17.038 18.483 1.00 0.00 N ATOM 278 CA LYS A 16 -27.282 -17.137 19.640 1.00 0.00 C ATOM 279 C LYS A 16 -26.763 -18.235 20.527 1.00 0.00 C ATOM 280 O LYS A 16 -27.331 -18.499 21.585 1.00 0.00 O ATOM 281 CB LYS A 16 -28.751 -17.445 19.279 1.00 0.00 C ATOM 282 CG LYS A 16 -28.934 -18.804 18.594 1.00 0.00 C ATOM 283 CD LYS A 16 -30.393 -19.079 18.223 1.00 0.00 C ATOM 284 CE LYS A 16 -30.579 -20.433 17.537 1.00 0.00 C ATOM 285 NZ LYS A 16 -32.004 -20.650 17.206 1.00 0.00 N ATOM 0 H LYS A 16 -26.760 -17.547 17.664 1.00 0.00 H new ATOM 0 HA LYS A 16 -27.266 -16.170 20.142 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -29.354 -17.419 20.187 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -29.129 -16.661 18.623 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -28.320 -18.840 17.694 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -28.575 -19.592 19.256 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -31.006 -19.045 19.124 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -30.752 -18.289 17.563 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -29.978 -20.474 16.629 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -30.225 -21.231 18.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -32.116 -21.573 16.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -32.570 -20.631 18.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -32.330 -19.898 16.566 1.00 0.00 H new ATOM 299 N LYS A 17 -25.673 -18.915 20.094 1.00 0.00 N ATOM 300 CA LYS A 17 -25.091 -19.989 20.875 1.00 0.00 C ATOM 301 C LYS A 17 -26.103 -21.148 20.921 1.00 0.00 C ATOM 302 O LYS A 17 -26.295 -21.802 19.859 1.00 0.00 O ATOM 303 CB LYS A 17 -24.716 -19.579 22.325 1.00 0.00 C ATOM 304 CG LYS A 17 -23.240 -19.199 22.466 1.00 0.00 C ATOM 305 CD LYS A 17 -22.893 -17.909 21.718 1.00 0.00 C ATOM 306 CE LYS A 17 -21.478 -17.418 22.026 1.00 0.00 C ATOM 307 NZ LYS A 17 -21.186 -16.186 21.265 1.00 0.00 N ATOM 308 OXT LYS A 17 -26.688 -21.398 22.011 1.00 0.00 O ATOM 0 H LYS A 17 -25.196 -18.727 19.212 1.00 0.00 H new ATOM 0 HA LYS A 17 -24.158 -20.276 20.390 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -25.335 -18.736 22.632 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -24.941 -20.403 23.002 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -22.998 -19.079 23.522 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -22.621 -20.012 22.088 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -22.991 -18.077 20.645 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -23.610 -17.133 21.986 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -21.377 -17.226 23.094 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -20.754 -18.192 21.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -20.309 -16.314 20.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -21.972 -15.986 20.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -21.071 -15.390 21.924 1.00 0.00 H new