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= -2.1 K(o=-2.1,f=-3.4!) USER MOD Single : A 14 GLN : amide:sc= -0.0824 X(o=-0.082,f=-0.12) 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 -20.751 -15.510 6.871 1.00 0.00 N ATOM 99 CA PHE A 7 -20.099 -15.820 8.119 1.00 0.00 C ATOM 100 C PHE A 7 -20.750 -15.042 9.222 1.00 0.00 C ATOM 101 O PHE A 7 -21.827 -15.366 9.683 1.00 0.00 O ATOM 102 CB PHE A 7 -18.548 -15.532 8.168 1.00 0.00 C ATOM 103 CG PHE A 7 -17.999 -15.307 9.573 1.00 0.00 C ATOM 104 CD1 PHE A 7 -18.572 -15.947 10.669 1.00 0.00 C ATOM 105 CD2 PHE A 7 -17.024 -14.358 9.800 1.00 0.00 C ATOM 106 CE1 PHE A 7 -18.173 -15.653 11.951 1.00 0.00 C ATOM 107 CE2 PHE A 7 -16.608 -14.082 11.090 1.00 0.00 C ATOM 108 CZ PHE A 7 -17.184 -14.729 12.161 1.00 0.00 C ATOM 0 HA PHE A 7 -20.212 -16.898 8.235 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -18.020 -16.370 7.713 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -18.334 -14.652 7.561 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -19.343 -16.687 10.509 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -16.584 -13.829 8.968 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -18.638 -16.149 12.790 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.827 -13.355 11.258 1.00 0.00 H new ATOM 0 HZ PHE A 7 -16.856 -14.508 13.166 1.00 0.00 H new ATOM 118 N PHE A 8 -20.091 -13.935 9.575 1.00 0.00 N ATOM 119 CA PHE A 8 -20.408 -13.168 10.710 1.00 0.00 C ATOM 120 C PHE A 8 -21.719 -12.512 10.618 1.00 0.00 C ATOM 121 O PHE A 8 -22.500 -12.678 11.542 1.00 0.00 O ATOM 122 CB PHE A 8 -19.252 -12.196 11.014 1.00 0.00 C ATOM 123 CG PHE A 8 -19.274 -10.968 10.270 1.00 0.00 C ATOM 124 CD1 PHE A 8 -19.434 -9.789 10.922 1.00 0.00 C ATOM 125 CD2 PHE A 8 -19.164 -11.003 8.920 1.00 0.00 C ATOM 126 CE1 PHE A 8 -19.488 -8.648 10.238 1.00 0.00 C ATOM 127 CE2 PHE A 8 -19.210 -9.866 8.219 1.00 0.00 C ATOM 128 CZ PHE A 8 -19.376 -8.673 8.870 1.00 0.00 C ATOM 0 H PHE A 8 -19.304 -13.565 9.042 1.00 0.00 H new ATOM 0 HA PHE A 8 -20.513 -13.841 11.561 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -19.269 -11.958 12.078 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -18.309 -12.705 10.816 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -19.518 -9.776 11.999 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -19.039 -11.948 8.411 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -19.619 -7.709 10.756 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -19.117 -9.888 7.143 1.00 0.00 H new ATOM 0 HZ PHE A 8 -19.419 -7.752 8.308 1.00 0.00 H new ATOM 138 N ARG A 9 -22.091 -11.866 9.514 1.00 0.00 N ATOM 139 CA ARG A 9 -23.368 -11.192 9.531 1.00 0.00 C ATOM 140 C ARG A 9 -24.491 -12.186 9.683 1.00 0.00 C ATOM 141 O ARG A 9 -25.664 -11.818 9.647 1.00 0.00 O ATOM 142 CB ARG A 9 -23.655 -10.300 8.308 1.00 0.00 C ATOM 143 CG ARG A 9 -23.073 -10.854 7.011 1.00 0.00 C ATOM 144 CD ARG A 9 -21.819 -10.094 6.587 1.00 0.00 C ATOM 145 NE ARG A 9 -22.074 -9.463 5.254 1.00 0.00 N ATOM 146 CZ ARG A 9 -21.290 -8.436 4.805 1.00 0.00 C ATOM 147 NH1 ARG A 9 -20.262 -7.972 5.570 1.00 0.00 N ATOM 148 NH2 ARG A 9 -21.540 -7.878 3.586 1.00 0.00 N ATOM 0 H ARG A 9 -21.556 -11.800 8.648 1.00 0.00 H new ATOM 0 HA ARG A 9 -23.311 -10.524 10.391 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -24.733 -10.185 8.195 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -23.245 -9.306 8.487 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -22.833 -11.909 7.141 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -23.821 -10.792 6.221 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -21.570 -9.332 7.325 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -20.967 -10.771 6.529 1.00 0.00 H new ATOM 0 HE ARG A 9 -22.841 -9.803 4.674 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -20.075 -8.391 6.481 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -19.680 -7.206 5.231 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -22.309 -8.227 3.014 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -20.958 -7.112 3.247 1.00 0.00 H new ATOM 162 N GLN A 10 -24.162 -13.477 9.843 1.00 0.00 N ATOM 163 CA GLN A 10 -25.177 -14.431 10.078 1.00 0.00 C ATOM 164 C GLN A 10 -24.618 -15.488 10.979 1.00 0.00 C ATOM 165 O GLN A 10 -25.121 -16.607 11.052 1.00 0.00 O ATOM 166 CB GLN A 10 -25.718 -15.061 8.797 1.00 0.00 C ATOM 167 CG GLN A 10 -24.676 -15.905 8.029 1.00 0.00 C ATOM 168 CD GLN A 10 -24.052 -15.093 6.883 1.00 0.00 C ATOM 169 OE1 GLN A 10 -24.218 -13.880 6.784 1.00 0.00 O ATOM 170 NE2 GLN A 10 -23.283 -15.817 6.009 1.00 0.00 N ATOM 0 H GLN A 10 -23.212 -13.848 9.810 1.00 0.00 H new ATOM 0 HA GLN A 10 -26.023 -13.923 10.541 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -26.571 -15.692 9.046 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -26.086 -14.271 8.142 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -23.895 -16.236 8.713 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -25.151 -16.801 7.629 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -23.177 -16.824 6.136 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -22.817 -15.349 5.232 1.00 0.00 H new ATOM 178 N PHE A 11 -23.541 -15.131 11.690 1.00 0.00 N ATOM 179 CA PHE A 11 -22.931 -16.026 12.617 1.00 0.00 C ATOM 180 C PHE A 11 -22.897 -15.311 13.905 1.00 0.00 C ATOM 181 O PHE A 11 -23.382 -15.807 14.899 1.00 0.00 O ATOM 182 CB PHE A 11 -21.504 -16.436 12.250 1.00 0.00 C ATOM 183 CG PHE A 11 -20.826 -17.218 13.301 1.00 0.00 C ATOM 184 CD1 PHE A 11 -20.694 -18.573 13.181 1.00 0.00 C ATOM 185 CD2 PHE A 11 -20.342 -16.576 14.417 1.00 0.00 C ATOM 186 CE1 PHE A 11 -20.075 -19.297 14.167 1.00 0.00 C ATOM 187 CE2 PHE A 11 -19.718 -17.297 15.406 1.00 0.00 C ATOM 188 CZ PHE A 11 -19.583 -18.659 15.282 1.00 0.00 C ATOM 0 H PHE A 11 -23.090 -14.219 11.623 1.00 0.00 H new ATOM 0 HA PHE A 11 -23.509 -16.950 12.635 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -21.528 -17.022 11.331 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -20.920 -15.540 12.041 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -21.079 -19.075 12.306 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.452 -15.506 14.516 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -19.974 -20.368 14.068 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -19.334 -16.794 16.281 1.00 0.00 H new ATOM 0 HZ PHE A 11 -19.092 -19.227 16.058 1.00 0.00 H new ATOM 198 N ILE A 12 -22.358 -14.082 13.894 1.00 0.00 N ATOM 199 CA ILE A 12 -22.268 -13.316 15.112 1.00 0.00 C ATOM 200 C ILE A 12 -23.572 -12.689 15.285 1.00 0.00 C ATOM 201 O ILE A 12 -23.966 -12.236 16.358 1.00 0.00 O ATOM 202 CB ILE A 12 -21.283 -12.167 15.103 1.00 0.00 C ATOM 203 CG1 ILE A 12 -20.701 -11.896 13.751 1.00 0.00 C ATOM 204 CG2 ILE A 12 -20.198 -12.404 16.157 1.00 0.00 C ATOM 205 CD1 ILE A 12 -21.549 -10.866 13.046 1.00 0.00 C ATOM 0 H ILE A 12 -21.989 -13.618 13.064 1.00 0.00 H new ATOM 0 HA ILE A 12 -21.944 -14.012 15.886 1.00 0.00 H new ATOM 0 HB ILE A 12 -21.834 -11.263 15.361 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -19.676 -11.537 13.848 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -20.663 -12.815 13.167 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -19.492 -11.574 16.146 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -20.658 -12.476 17.143 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -19.671 -13.332 15.934 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -21.131 -10.664 12.060 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -22.566 -11.244 12.938 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -21.564 -9.946 13.630 1.00 0.00 H new ATOM 217 N LEU A 13 -24.257 -12.678 14.181 1.00 0.00 N ATOM 218 CA LEU A 13 -25.477 -12.037 14.074 1.00 0.00 C ATOM 219 C LEU A 13 -26.570 -13.045 14.228 1.00 0.00 C ATOM 220 O LEU A 13 -27.755 -12.728 14.151 1.00 0.00 O ATOM 221 CB LEU A 13 -25.439 -11.351 12.740 1.00 0.00 C ATOM 222 CG LEU A 13 -25.266 -9.825 12.888 1.00 0.00 C ATOM 223 CD1 LEU A 13 -24.137 -9.481 13.889 1.00 0.00 C ATOM 224 CD2 LEU A 13 -25.007 -9.155 11.529 1.00 0.00 C ATOM 0 H LEU A 13 -23.950 -13.135 13.322 1.00 0.00 H new ATOM 0 HA LEU A 13 -25.670 -11.294 14.848 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -24.619 -11.754 12.147 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -26.360 -11.562 12.196 1.00 0.00 H new ATOM 0 HG LEU A 13 -26.202 -9.431 13.285 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -24.041 -8.398 13.971 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -24.378 -9.899 14.867 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -23.196 -9.903 13.536 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -24.890 -8.080 11.670 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -24.098 -9.565 11.089 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -25.849 -9.344 10.864 1.00 0.00 H new ATOM 236 N GLN A 14 -26.155 -14.301 14.469 1.00 0.00 N ATOM 237 CA GLN A 14 -27.079 -15.367 14.715 1.00 0.00 C ATOM 238 C GLN A 14 -26.319 -16.301 15.583 1.00 0.00 C ATOM 239 O GLN A 14 -26.373 -17.523 15.450 1.00 0.00 O ATOM 240 CB GLN A 14 -27.571 -16.118 13.464 1.00 0.00 C ATOM 241 CG GLN A 14 -28.372 -15.213 12.522 1.00 0.00 C ATOM 242 CD GLN A 14 -28.904 -16.052 11.366 1.00 0.00 C ATOM 243 OE1 GLN A 14 -28.150 -16.708 10.658 1.00 0.00 O ATOM 244 NE2 GLN A 14 -30.244 -16.029 11.165 1.00 0.00 N ATOM 0 H GLN A 14 -25.174 -14.581 14.494 1.00 0.00 H new ATOM 0 HA GLN A 14 -27.992 -14.961 15.150 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.715 -16.529 12.929 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -28.191 -16.961 13.769 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -29.197 -14.745 13.059 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -27.741 -14.409 12.145 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -30.842 -15.471 11.775 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -30.655 -16.570 10.404 1.00 0.00 H new ATOM 253 N ARG A 15 -25.590 -15.686 16.523 1.00 0.00 N ATOM 254 CA ARG A 15 -24.747 -16.407 17.420 1.00 0.00 C ATOM 255 C ARG A 15 -25.573 -16.850 18.591 1.00 0.00 C ATOM 256 O ARG A 15 -25.661 -16.171 19.612 1.00 0.00 O ATOM 257 CB ARG A 15 -23.585 -15.526 17.899 1.00 0.00 C ATOM 258 CG ARG A 15 -22.212 -16.155 17.621 1.00 0.00 C ATOM 259 CD ARG A 15 -21.077 -15.321 18.208 1.00 0.00 C ATOM 260 NE ARG A 15 -20.970 -15.592 19.675 1.00 0.00 N ATOM 261 CZ ARG A 15 -20.280 -16.680 20.137 1.00 0.00 C ATOM 262 NH1 ARG A 15 -19.692 -17.546 19.263 1.00 0.00 N ATOM 263 NH2 ARG A 15 -20.180 -16.895 21.480 1.00 0.00 N ATOM 0 H ARG A 15 -25.584 -14.676 16.664 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.323 -17.271 16.909 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -23.642 -14.556 17.406 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -23.688 -15.346 18.969 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.180 -17.160 18.043 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.070 -16.256 16.545 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -20.137 -15.565 17.712 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -21.263 -14.261 18.035 1.00 0.00 H new ATOM 0 HE ARG A 15 -21.416 -14.959 20.339 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -19.765 -17.385 18.258 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -19.179 -18.355 19.614 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -20.618 -16.247 22.134 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -19.667 -17.704 21.830 1.00 0.00 H new ATOM 277 N LYS A 16 -26.214 -18.027 18.448 1.00 0.00 N ATOM 278 CA LYS A 16 -27.026 -18.560 19.511 1.00 0.00 C ATOM 279 C LYS A 16 -26.156 -19.477 20.305 1.00 0.00 C ATOM 280 O LYS A 16 -26.573 -20.015 21.327 1.00 0.00 O ATOM 281 CB LYS A 16 -28.225 -19.371 18.991 1.00 0.00 C ATOM 282 CG LYS A 16 -29.093 -18.566 18.029 1.00 0.00 C ATOM 283 CD LYS A 16 -29.755 -17.354 18.693 1.00 0.00 C ATOM 284 CE LYS A 16 -30.662 -16.583 17.733 1.00 0.00 C ATOM 285 NZ LYS A 16 -31.269 -15.422 18.419 1.00 0.00 N ATOM 0 H LYS A 16 -26.174 -18.606 17.609 1.00 0.00 H new ATOM 0 HA LYS A 16 -27.421 -17.730 20.097 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -27.864 -20.268 18.488 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -28.831 -19.701 19.835 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -28.481 -18.227 17.193 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -29.866 -19.214 17.616 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -30.339 -17.688 19.551 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -28.983 -16.686 19.074 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -30.086 -16.245 16.871 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -31.445 -17.240 17.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -31.882 -14.908 17.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -31.834 -15.753 19.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -30.518 -14.788 18.758 1.00 0.00 H new ATOM 299 N LYS A 17 -24.916 -19.688 19.811 1.00 0.00 N ATOM 300 CA LYS A 17 -23.972 -20.541 20.500 1.00 0.00 C ATOM 301 C LYS A 17 -24.521 -21.979 20.500 1.00 0.00 C ATOM 302 O LYS A 17 -24.450 -22.644 21.569 1.00 0.00 O ATOM 303 CB LYS A 17 -23.720 -20.100 21.960 1.00 0.00 C ATOM 304 CG LYS A 17 -23.311 -18.627 22.064 1.00 0.00 C ATOM 305 CD LYS A 17 -23.765 -17.985 23.376 1.00 0.00 C ATOM 306 CE LYS A 17 -23.092 -18.606 24.602 1.00 0.00 C ATOM 307 NZ LYS A 17 -23.534 -17.916 25.834 1.00 0.00 N ATOM 308 OXT LYS A 17 -25.003 -22.429 19.423 1.00 0.00 O ATOM 0 H LYS A 17 -24.565 -19.276 18.946 1.00 0.00 H new ATOM 0 HA LYS A 17 -23.020 -20.474 19.973 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -24.623 -20.266 22.548 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -22.938 -20.723 22.395 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -22.227 -18.547 21.980 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -23.737 -18.075 21.226 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -23.546 -16.918 23.348 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -24.846 -18.086 23.470 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -23.338 -19.666 24.662 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -22.009 -18.535 24.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -23.070 -18.347 26.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -23.278 -16.910 25.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -24.566 -18.006 25.931 1.00 0.00 H new