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= -1.18 K(o=-1.2,f=-2.4!) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.39) 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 -22.313 -16.397 6.061 1.00 0.00 N ATOM 99 CA PHE A 7 -21.577 -16.965 7.176 1.00 0.00 C ATOM 100 C PHE A 7 -21.709 -16.082 8.378 1.00 0.00 C ATOM 101 O PHE A 7 -22.711 -16.086 9.070 1.00 0.00 O ATOM 102 CB PHE A 7 -20.036 -17.205 6.911 1.00 0.00 C ATOM 103 CG PHE A 7 -19.175 -17.204 8.169 1.00 0.00 C ATOM 104 CD1 PHE A 7 -19.680 -17.675 9.378 1.00 0.00 C ATOM 105 CD2 PHE A 7 -17.934 -16.601 8.162 1.00 0.00 C ATOM 106 CE1 PHE A 7 -18.959 -17.554 10.543 1.00 0.00 C ATOM 107 CE2 PHE A 7 -17.202 -16.503 9.332 1.00 0.00 C ATOM 108 CZ PHE A 7 -17.716 -16.978 10.517 1.00 0.00 C ATOM 0 HA PHE A 7 -22.025 -17.946 7.333 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -19.912 -18.160 6.401 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.671 -16.432 6.235 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -20.653 -18.143 9.401 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -17.533 -16.205 7.241 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -19.371 -17.912 11.475 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -16.221 -16.051 9.315 1.00 0.00 H new ATOM 0 HZ PHE A 7 -17.139 -16.897 11.427 1.00 0.00 H new ATOM 118 N PHE A 8 -20.678 -15.256 8.561 1.00 0.00 N ATOM 119 CA PHE A 8 -20.505 -14.468 9.705 1.00 0.00 C ATOM 120 C PHE A 8 -21.556 -13.451 9.845 1.00 0.00 C ATOM 121 O PHE A 8 -22.139 -13.373 10.913 1.00 0.00 O ATOM 122 CB PHE A 8 -19.075 -13.893 9.721 1.00 0.00 C ATOM 123 CG PHE A 8 -18.882 -12.706 8.932 1.00 0.00 C ATOM 124 CD1 PHE A 8 -18.568 -11.536 9.542 1.00 0.00 C ATOM 125 CD2 PHE A 8 -19.051 -12.763 7.589 1.00 0.00 C ATOM 126 CE1 PHE A 8 -18.425 -10.422 8.826 1.00 0.00 C ATOM 127 CE2 PHE A 8 -18.903 -11.658 6.851 1.00 0.00 C ATOM 128 CZ PHE A 8 -18.591 -10.467 7.465 1.00 0.00 C ATOM 0 H PHE A 8 -19.934 -15.139 7.873 1.00 0.00 H new ATOM 0 HA PHE A 8 -20.616 -15.093 10.591 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -18.801 -13.672 10.753 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -18.388 -14.661 9.366 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -18.433 -11.508 10.613 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -19.305 -13.700 7.115 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -18.180 -9.490 9.313 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -19.028 -11.700 5.779 1.00 0.00 H new ATOM 0 HZ PHE A 8 -18.477 -9.569 6.876 1.00 0.00 H new ATOM 138 N ARG A 9 -21.971 -12.759 8.790 1.00 0.00 N ATOM 139 CA ARG A 9 -22.944 -11.724 9.010 1.00 0.00 C ATOM 140 C ARG A 9 -24.234 -12.317 9.499 1.00 0.00 C ATOM 141 O ARG A 9 -25.194 -11.592 9.760 1.00 0.00 O ATOM 142 CB ARG A 9 -23.267 -10.857 7.790 1.00 0.00 C ATOM 143 CG ARG A 9 -22.072 -10.103 7.243 1.00 0.00 C ATOM 144 CD ARG A 9 -21.628 -10.710 5.925 1.00 0.00 C ATOM 145 NE ARG A 9 -20.717 -9.750 5.225 1.00 0.00 N ATOM 146 CZ ARG A 9 -21.224 -8.758 4.431 1.00 0.00 C ATOM 147 NH1 ARG A 9 -22.574 -8.626 4.271 1.00 0.00 N ATOM 148 NH2 ARG A 9 -20.377 -7.896 3.798 1.00 0.00 N ATOM 0 H ARG A 9 -21.663 -12.892 7.827 1.00 0.00 H new ATOM 0 HA ARG A 9 -22.478 -11.073 9.750 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -23.676 -11.491 7.003 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -24.044 -10.142 8.060 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -22.329 -9.053 7.100 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -21.253 -10.135 7.961 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -21.115 -11.655 6.101 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -22.495 -10.929 5.301 1.00 0.00 H new ATOM 0 HE ARG A 9 -19.707 -9.837 5.341 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -23.209 -9.269 4.745 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -22.947 -7.885 3.678 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -19.369 -7.992 3.917 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -20.752 -7.155 3.205 1.00 0.00 H new ATOM 162 N GLN A 10 -24.314 -13.648 9.602 1.00 0.00 N ATOM 163 CA GLN A 10 -25.488 -14.229 10.134 1.00 0.00 C ATOM 164 C GLN A 10 -25.088 -15.415 10.947 1.00 0.00 C ATOM 165 O GLN A 10 -25.871 -16.333 11.182 1.00 0.00 O ATOM 166 CB GLN A 10 -26.494 -14.638 9.064 1.00 0.00 C ATOM 167 CG GLN A 10 -25.957 -15.709 8.090 1.00 0.00 C ATOM 168 CD GLN A 10 -25.394 -15.049 6.824 1.00 0.00 C ATOM 169 OE1 GLN A 10 -25.238 -13.832 6.743 1.00 0.00 O ATOM 170 NE2 GLN A 10 -25.054 -15.911 5.814 1.00 0.00 N ATOM 0 H GLN A 10 -23.585 -14.305 9.324 1.00 0.00 H new ATOM 0 HA GLN A 10 -25.991 -13.481 10.746 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -27.394 -15.018 9.549 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -26.787 -13.755 8.495 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -25.179 -16.296 8.578 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -26.757 -16.400 7.822 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -25.202 -16.914 5.928 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -24.653 -15.550 4.949 1.00 0.00 H new ATOM 178 N PHE A 11 -23.828 -15.405 11.390 1.00 0.00 N ATOM 179 CA PHE A 11 -23.324 -16.448 12.214 1.00 0.00 C ATOM 180 C PHE A 11 -22.819 -15.787 13.430 1.00 0.00 C ATOM 181 O PHE A 11 -23.225 -16.115 14.522 1.00 0.00 O ATOM 182 CB PHE A 11 -22.187 -17.251 11.586 1.00 0.00 C ATOM 183 CG PHE A 11 -21.592 -18.237 12.505 1.00 0.00 C ATOM 184 CD1 PHE A 11 -21.884 -19.566 12.376 1.00 0.00 C ATOM 185 CD2 PHE A 11 -20.730 -17.812 13.487 1.00 0.00 C ATOM 186 CE1 PHE A 11 -21.323 -20.481 13.231 1.00 0.00 C ATOM 187 CE2 PHE A 11 -20.166 -18.723 14.346 1.00 0.00 C ATOM 188 CZ PHE A 11 -20.464 -20.061 14.219 1.00 0.00 C ATOM 0 H PHE A 11 -23.153 -14.670 11.177 1.00 0.00 H new ATOM 0 HA PHE A 11 -24.125 -17.165 12.395 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -22.562 -17.768 10.703 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -21.410 -16.565 11.248 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -22.558 -19.897 11.599 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.496 -16.762 13.583 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -21.556 -21.530 13.128 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -19.490 -18.390 15.120 1.00 0.00 H new ATOM 0 HZ PHE A 11 -20.024 -20.780 14.894 1.00 0.00 H new ATOM 198 N ILE A 12 -21.947 -14.783 13.247 1.00 0.00 N ATOM 199 CA ILE A 12 -21.386 -14.089 14.378 1.00 0.00 C ATOM 200 C ILE A 12 -22.377 -13.099 14.778 1.00 0.00 C ATOM 201 O ILE A 12 -22.403 -12.579 15.891 1.00 0.00 O ATOM 202 CB ILE A 12 -20.132 -13.287 14.111 1.00 0.00 C ATOM 203 CG1 ILE A 12 -19.785 -13.192 12.657 1.00 0.00 C ATOM 204 CG2 ILE A 12 -18.974 -13.851 14.941 1.00 0.00 C ATOM 205 CD1 ILE A 12 -20.414 -11.946 12.079 1.00 0.00 C ATOM 0 H ILE A 12 -21.630 -14.450 12.336 1.00 0.00 H new ATOM 0 HA ILE A 12 -21.131 -14.860 15.105 1.00 0.00 H new ATOM 0 HB ILE A 12 -20.326 -12.260 14.421 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -18.703 -13.161 12.530 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -20.143 -14.075 12.127 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -18.071 -13.272 14.747 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -19.223 -13.791 16.001 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -18.803 -14.892 14.667 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -20.165 -11.870 11.020 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -21.497 -11.998 12.195 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -20.034 -11.070 12.604 1.00 0.00 H new ATOM 217 N LEU A 13 -23.222 -12.848 13.824 1.00 0.00 N ATOM 218 CA LEU A 13 -24.185 -11.861 13.929 1.00 0.00 C ATOM 219 C LEU A 13 -25.473 -12.488 14.358 1.00 0.00 C ATOM 220 O LEU A 13 -26.496 -11.823 14.506 1.00 0.00 O ATOM 221 CB LEU A 13 -24.221 -11.215 12.575 1.00 0.00 C ATOM 222 CG LEU A 13 -23.554 -9.822 12.583 1.00 0.00 C ATOM 223 CD1 LEU A 13 -22.215 -9.839 13.362 1.00 0.00 C ATOM 224 CD2 LEU A 13 -23.339 -9.293 11.153 1.00 0.00 C ATOM 0 H LEU A 13 -23.239 -13.353 12.938 1.00 0.00 H new ATOM 0 HA LEU A 13 -23.980 -11.098 14.680 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -23.714 -11.856 11.854 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -25.256 -11.120 12.246 1.00 0.00 H new ATOM 0 HG LEU A 13 -24.235 -9.144 13.096 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -21.773 -8.843 13.347 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -22.398 -10.140 14.394 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -21.531 -10.546 12.894 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -22.868 -8.311 11.195 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -22.696 -9.981 10.604 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -24.301 -9.212 10.646 1.00 0.00 H new ATOM 236 N GLN A 14 -25.413 -13.813 14.585 1.00 0.00 N ATOM 237 CA GLN A 14 -26.542 -14.550 15.071 1.00 0.00 C ATOM 238 C GLN A 14 -25.933 -15.674 15.827 1.00 0.00 C ATOM 239 O GLN A 14 -26.384 -16.818 15.792 1.00 0.00 O ATOM 240 CB GLN A 14 -27.479 -15.110 13.985 1.00 0.00 C ATOM 241 CG GLN A 14 -28.130 -13.999 13.153 1.00 0.00 C ATOM 242 CD GLN A 14 -29.132 -14.624 12.189 1.00 0.00 C ATOM 243 OE1 GLN A 14 -28.891 -15.682 11.618 1.00 0.00 O ATOM 244 NE2 GLN A 14 -30.291 -13.950 11.999 1.00 0.00 N ATOM 0 H GLN A 14 -24.578 -14.378 14.431 1.00 0.00 H new ATOM 0 HA GLN A 14 -27.184 -13.890 15.654 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.915 -15.772 13.327 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -28.256 -15.713 14.454 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -28.631 -13.284 13.806 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -27.369 -13.447 12.600 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -30.457 -13.072 12.491 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -30.998 -14.320 11.364 1.00 0.00 H new ATOM 253 N ARG A 15 -24.867 -15.315 16.553 1.00 0.00 N ATOM 254 CA ARG A 15 -24.110 -16.261 17.307 1.00 0.00 C ATOM 255 C ARG A 15 -24.741 -16.402 18.659 1.00 0.00 C ATOM 256 O ARG A 15 -24.408 -15.687 19.602 1.00 0.00 O ATOM 257 CB ARG A 15 -22.655 -15.793 17.462 1.00 0.00 C ATOM 258 CG ARG A 15 -21.642 -16.819 16.929 1.00 0.00 C ATOM 259 CD ARG A 15 -20.210 -16.424 17.268 1.00 0.00 C ATOM 260 NE ARG A 15 -19.879 -16.955 18.623 1.00 0.00 N ATOM 261 CZ ARG A 15 -18.656 -16.716 19.182 1.00 0.00 C ATOM 262 NH1 ARG A 15 -17.724 -15.984 18.504 1.00 0.00 N ATOM 263 NH2 ARG A 15 -18.371 -17.209 20.421 1.00 0.00 N ATOM 0 H ARG A 15 -24.524 -14.357 16.619 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.105 -17.219 16.787 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -22.523 -14.849 16.933 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -22.450 -15.599 18.515 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -21.859 -17.799 17.353 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -21.749 -16.908 15.848 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -19.521 -16.826 16.525 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -20.102 -15.340 17.250 1.00 0.00 H new ATOM 0 HE ARG A 15 -20.572 -17.501 19.136 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -17.941 -15.615 17.578 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -16.811 -15.807 18.923 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -19.070 -17.754 20.926 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -17.459 -17.033 20.842 1.00 0.00 H new ATOM 277 N LYS A 16 -25.701 -17.344 18.768 1.00 0.00 N ATOM 278 CA LYS A 16 -26.362 -17.582 20.026 1.00 0.00 C ATOM 279 C LYS A 16 -25.382 -18.204 20.978 1.00 0.00 C ATOM 280 O LYS A 16 -25.531 -18.086 22.192 1.00 0.00 O ATOM 281 CB LYS A 16 -27.594 -18.505 19.898 1.00 0.00 C ATOM 282 CG LYS A 16 -27.250 -19.918 19.413 1.00 0.00 C ATOM 283 CD LYS A 16 -28.490 -20.805 19.280 1.00 0.00 C ATOM 284 CE LYS A 16 -28.153 -22.216 18.797 1.00 0.00 C ATOM 285 NZ LYS A 16 -29.385 -23.029 18.694 1.00 0.00 N ATOM 0 H LYS A 16 -26.018 -17.935 17.999 1.00 0.00 H new ATOM 0 HA LYS A 16 -26.719 -16.619 20.392 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -28.090 -18.572 20.866 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -28.305 -18.055 19.206 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -26.746 -19.856 18.449 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -26.550 -20.378 20.110 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -28.994 -20.866 20.244 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -29.190 -20.344 18.583 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -27.658 -22.168 17.827 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -27.454 -22.688 19.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -29.143 -23.985 18.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -29.841 -23.089 19.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -30.038 -22.585 18.018 1.00 0.00 H new ATOM 299 N LYS A 17 -24.327 -18.851 20.440 1.00 0.00 N ATOM 300 CA LYS A 17 -23.352 -19.488 21.291 1.00 0.00 C ATOM 301 C LYS A 17 -21.967 -19.164 20.721 1.00 0.00 C ATOM 302 O LYS A 17 -21.759 -19.402 19.501 1.00 0.00 O ATOM 303 CB LYS A 17 -23.508 -21.025 21.345 1.00 0.00 C ATOM 304 CG LYS A 17 -24.185 -21.510 22.631 1.00 0.00 C ATOM 305 CD LYS A 17 -25.706 -21.316 22.608 1.00 0.00 C ATOM 306 CE LYS A 17 -26.389 -21.891 23.851 1.00 0.00 C ATOM 307 NZ LYS A 17 -27.851 -21.685 23.774 1.00 0.00 N ATOM 308 OXT LYS A 17 -21.101 -18.679 21.500 1.00 0.00 O ATOM 0 H LYS A 17 -24.147 -18.935 19.439 1.00 0.00 H new ATOM 0 HA LYS A 17 -23.491 -19.115 22.306 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -24.091 -21.356 20.486 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -22.525 -21.488 21.261 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -23.960 -22.566 22.779 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -23.767 -20.972 23.482 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -25.932 -20.252 22.532 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -26.117 -21.793 21.718 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -26.169 -22.955 23.936 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -25.994 -21.411 24.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -28.302 -22.080 24.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -28.055 -20.667 23.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -28.225 -22.163 22.929 1.00 0.00 H new