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= -1.68 K(o=-1.7,f=-3.3!) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 16 LYS NZ :NH3+ 171:sc=-0.00492 (180deg=-0.124) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 98 N PHE A 7 -20.665 -15.446 7.174 1.00 0.00 N ATOM 99 CA PHE A 7 -20.046 -15.909 8.391 1.00 0.00 C ATOM 100 C PHE A 7 -20.658 -15.157 9.523 1.00 0.00 C ATOM 101 O PHE A 7 -21.777 -15.413 9.918 1.00 0.00 O ATOM 102 CB PHE A 7 -18.473 -15.767 8.487 1.00 0.00 C ATOM 103 CG PHE A 7 -17.950 -15.661 9.918 1.00 0.00 C ATOM 104 CD1 PHE A 7 -18.618 -16.299 10.966 1.00 0.00 C ATOM 105 CD2 PHE A 7 -16.909 -14.810 10.223 1.00 0.00 C ATOM 106 CE1 PHE A 7 -18.247 -16.097 12.273 1.00 0.00 C ATOM 107 CE2 PHE A 7 -16.521 -14.630 11.540 1.00 0.00 C ATOM 108 CZ PHE A 7 -17.190 -15.271 12.560 1.00 0.00 C ATOM 0 HA PHE A 7 -20.227 -16.984 8.419 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -18.010 -16.627 8.004 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -18.163 -14.883 7.930 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -19.441 -16.963 10.745 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -16.395 -14.283 9.433 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -18.785 -16.586 13.071 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.688 -13.982 11.769 1.00 0.00 H new ATOM 0 HZ PHE A 7 -16.882 -15.123 13.585 1.00 0.00 H new ATOM 118 N PHE A 8 -19.923 -14.142 9.976 1.00 0.00 N ATOM 119 CA PHE A 8 -20.236 -13.415 11.130 1.00 0.00 C ATOM 120 C PHE A 8 -21.476 -12.657 10.955 1.00 0.00 C ATOM 121 O PHE A 8 -22.339 -12.752 11.811 1.00 0.00 O ATOM 122 CB PHE A 8 -19.022 -12.560 11.552 1.00 0.00 C ATOM 123 CG PHE A 8 -18.876 -11.299 10.874 1.00 0.00 C ATOM 124 CD1 PHE A 8 -18.952 -10.137 11.576 1.00 0.00 C ATOM 125 CD2 PHE A 8 -18.681 -11.283 9.536 1.00 0.00 C ATOM 126 CE1 PHE A 8 -18.838 -8.964 10.946 1.00 0.00 C ATOM 127 CE2 PHE A 8 -18.561 -10.119 8.894 1.00 0.00 C ATOM 128 CZ PHE A 8 -18.641 -8.942 9.590 1.00 0.00 C ATOM 0 H PHE A 8 -19.074 -13.821 9.511 1.00 0.00 H new ATOM 0 HA PHE A 8 -20.437 -14.096 11.957 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -19.091 -12.369 12.623 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -18.116 -13.145 11.390 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -19.105 -10.162 12.645 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -18.622 -12.211 8.987 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -18.901 -8.040 11.502 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -18.401 -10.105 7.826 1.00 0.00 H new ATOM 0 HZ PHE A 8 -18.549 -7.999 9.071 1.00 0.00 H new ATOM 138 N ARG A 9 -21.714 -12.043 9.806 1.00 0.00 N ATOM 139 CA ARG A 9 -22.908 -11.258 9.698 1.00 0.00 C ATOM 140 C ARG A 9 -24.117 -12.138 9.840 1.00 0.00 C ATOM 141 O ARG A 9 -25.246 -11.651 9.854 1.00 0.00 O ATOM 142 CB ARG A 9 -23.042 -10.487 8.384 1.00 0.00 C ATOM 143 CG ARG A 9 -22.093 -9.310 8.275 1.00 0.00 C ATOM 144 CD ARG A 9 -21.068 -9.557 7.181 1.00 0.00 C ATOM 145 NE ARG A 9 -20.310 -8.292 6.941 1.00 0.00 N ATOM 146 CZ ARG A 9 -19.381 -8.222 5.940 1.00 0.00 C ATOM 147 NH1 ARG A 9 -19.133 -9.310 5.157 1.00 0.00 N ATOM 148 NH2 ARG A 9 -18.701 -7.058 5.728 1.00 0.00 N ATOM 0 H ARG A 9 -21.120 -12.075 8.977 1.00 0.00 H new ATOM 0 HA ARG A 9 -22.839 -10.524 10.501 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -22.861 -11.168 7.552 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -24.066 -10.128 8.285 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -22.654 -8.401 8.058 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -21.587 -9.153 9.228 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -20.387 -10.356 7.475 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -21.563 -9.881 6.265 1.00 0.00 H new ATOM 0 HE ARG A 9 -20.486 -7.476 7.527 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -19.641 -10.180 5.317 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -18.439 -9.254 4.411 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -18.887 -6.245 6.315 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -18.007 -7.001 4.983 1.00 0.00 H new ATOM 162 N GLN A 10 -23.923 -13.462 9.909 1.00 0.00 N ATOM 163 CA GLN A 10 -25.035 -14.311 10.116 1.00 0.00 C ATOM 164 C GLN A 10 -24.603 -15.435 11.002 1.00 0.00 C ATOM 165 O GLN A 10 -25.172 -16.524 10.991 1.00 0.00 O ATOM 166 CB GLN A 10 -25.630 -14.848 8.815 1.00 0.00 C ATOM 167 CG GLN A 10 -24.672 -15.754 8.009 1.00 0.00 C ATOM 168 CD GLN A 10 -23.893 -14.930 6.971 1.00 0.00 C ATOM 169 OE1 GLN A 10 -23.944 -13.701 6.962 1.00 0.00 O ATOM 170 NE2 GLN A 10 -23.140 -15.660 6.079 1.00 0.00 N ATOM 0 H GLN A 10 -23.021 -13.930 9.824 1.00 0.00 H new ATOM 0 HA GLN A 10 -25.829 -13.729 10.585 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -26.535 -15.410 9.047 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -25.928 -14.006 8.190 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -23.975 -16.249 8.686 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -25.240 -16.538 7.507 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -23.134 -16.679 6.131 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -22.589 -15.182 5.366 1.00 0.00 H new ATOM 178 N PHE A 11 -23.560 -15.165 11.799 1.00 0.00 N ATOM 179 CA PHE A 11 -23.061 -16.123 12.729 1.00 0.00 C ATOM 180 C PHE A 11 -23.047 -15.444 14.039 1.00 0.00 C ATOM 181 O PHE A 11 -23.585 -15.951 14.994 1.00 0.00 O ATOM 182 CB PHE A 11 -21.652 -16.632 12.418 1.00 0.00 C ATOM 183 CG PHE A 11 -21.082 -17.477 13.483 1.00 0.00 C ATOM 184 CD1 PHE A 11 -21.034 -18.834 13.337 1.00 0.00 C ATOM 185 CD2 PHE A 11 -20.616 -16.892 14.637 1.00 0.00 C ATOM 186 CE1 PHE A 11 -20.517 -19.619 14.336 1.00 0.00 C ATOM 187 CE2 PHE A 11 -20.095 -17.673 15.639 1.00 0.00 C ATOM 188 CZ PHE A 11 -20.044 -19.039 15.489 1.00 0.00 C ATOM 0 H PHE A 11 -23.059 -14.277 11.799 1.00 0.00 H new ATOM 0 HA PHE A 11 -23.701 -17.005 12.694 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -21.677 -17.201 11.489 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -20.995 -15.779 12.252 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -21.405 -19.291 12.431 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.660 -15.819 14.755 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -20.482 -20.692 14.217 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -19.725 -17.215 16.544 1.00 0.00 H new ATOM 0 HZ PHE A 11 -19.633 -19.655 16.275 1.00 0.00 H new ATOM 198 N ILE A 12 -22.453 -14.240 14.096 1.00 0.00 N ATOM 199 CA ILE A 12 -22.396 -13.517 15.344 1.00 0.00 C ATOM 200 C ILE A 12 -23.669 -12.817 15.453 1.00 0.00 C ATOM 201 O ILE A 12 -24.143 -12.433 16.519 1.00 0.00 O ATOM 202 CB ILE A 12 -21.353 -12.425 15.436 1.00 0.00 C ATOM 203 CG1 ILE A 12 -20.640 -12.176 14.147 1.00 0.00 C ATOM 204 CG2 ILE A 12 -20.379 -12.740 16.573 1.00 0.00 C ATOM 205 CD1 ILE A 12 -21.333 -11.061 13.398 1.00 0.00 C ATOM 0 H ILE A 12 -22.019 -13.768 13.302 1.00 0.00 H new ATOM 0 HA ILE A 12 -22.160 -14.255 16.111 1.00 0.00 H new ATOM 0 HB ILE A 12 -21.873 -11.493 15.657 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -19.601 -11.909 14.339 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -20.630 -13.083 13.543 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -19.628 -11.952 16.638 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -20.925 -12.799 17.514 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -19.888 -13.694 16.378 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -20.814 -10.878 12.457 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -22.365 -11.346 13.194 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -21.320 -10.154 14.002 1.00 0.00 H new ATOM 217 N LEU A 13 -24.228 -12.663 14.293 1.00 0.00 N ATOM 218 CA LEU A 13 -25.390 -11.937 14.116 1.00 0.00 C ATOM 219 C LEU A 13 -26.555 -12.876 14.157 1.00 0.00 C ATOM 220 O LEU A 13 -27.708 -12.482 14.000 1.00 0.00 O ATOM 221 CB LEU A 13 -25.204 -11.228 12.807 1.00 0.00 C ATOM 222 CG LEU A 13 -24.887 -9.727 12.997 1.00 0.00 C ATOM 223 CD1 LEU A 13 -23.873 -9.501 14.146 1.00 0.00 C ATOM 224 CD2 LEU A 13 -24.372 -9.089 11.693 1.00 0.00 C ATOM 0 H LEU A 13 -23.855 -13.063 13.432 1.00 0.00 H new ATOM 0 HA LEU A 13 -25.592 -11.200 14.893 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -24.395 -11.701 12.251 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -26.108 -11.334 12.207 1.00 0.00 H new ATOM 0 HG LEU A 13 -25.822 -9.237 13.269 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -23.674 -8.435 14.251 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -24.287 -9.886 15.078 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -22.944 -10.023 13.919 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -24.159 -8.034 11.864 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -23.461 -9.596 11.375 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -25.131 -9.185 10.916 1.00 0.00 H new ATOM 236 N GLN A 14 -26.240 -14.165 14.400 1.00 0.00 N ATOM 237 CA GLN A 14 -27.242 -15.183 14.536 1.00 0.00 C ATOM 238 C GLN A 14 -26.584 -16.201 15.389 1.00 0.00 C ATOM 239 O GLN A 14 -26.674 -17.408 15.169 1.00 0.00 O ATOM 240 CB GLN A 14 -27.690 -15.842 13.217 1.00 0.00 C ATOM 241 CG GLN A 14 -28.311 -14.835 12.242 1.00 0.00 C ATOM 242 CD GLN A 14 -28.803 -15.581 11.007 1.00 0.00 C ATOM 243 OE1 GLN A 14 -28.694 -16.799 10.912 1.00 0.00 O ATOM 244 NE2 GLN A 14 -29.364 -14.828 10.028 1.00 0.00 N ATOM 0 H GLN A 14 -25.284 -14.504 14.503 1.00 0.00 H new ATOM 0 HA GLN A 14 -28.157 -14.748 14.939 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.833 -16.321 12.744 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -28.414 -16.627 13.434 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -29.138 -14.310 12.719 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -27.576 -14.082 11.959 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -29.438 -13.817 10.141 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -29.712 -15.273 9.179 1.00 0.00 H new ATOM 253 N ARG A 15 -25.906 -15.681 16.420 1.00 0.00 N ATOM 254 CA ARG A 15 -25.144 -16.499 17.308 1.00 0.00 C ATOM 255 C ARG A 15 -26.024 -16.989 18.413 1.00 0.00 C ATOM 256 O ARG A 15 -26.132 -16.370 19.470 1.00 0.00 O ATOM 257 CB ARG A 15 -23.969 -15.708 17.902 1.00 0.00 C ATOM 258 CG ARG A 15 -22.635 -16.448 17.758 1.00 0.00 C ATOM 259 CD ARG A 15 -21.489 -15.691 18.419 1.00 0.00 C ATOM 260 NE ARG A 15 -21.403 -16.104 19.852 1.00 0.00 N ATOM 261 CZ ARG A 15 -20.417 -15.606 20.656 1.00 0.00 C ATOM 262 NH1 ARG A 15 -19.502 -14.726 20.154 1.00 0.00 N ATOM 263 NH2 ARG A 15 -20.349 -15.990 21.963 1.00 0.00 N ATOM 0 H ARG A 15 -25.884 -14.686 16.642 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.746 -17.345 16.747 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -23.899 -14.739 17.407 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -24.162 -15.514 18.957 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.720 -17.439 18.204 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.412 -16.592 16.701 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -20.551 -15.905 17.908 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -21.654 -14.616 18.345 1.00 0.00 H new ATOM 0 HE ARG A 15 -22.084 -16.761 20.232 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -19.554 -14.439 19.177 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -18.767 -14.356 20.756 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -21.033 -16.647 22.338 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -19.614 -15.620 22.566 1.00 0.00 H new ATOM 277 N LYS A 16 -26.688 -18.138 18.179 1.00 0.00 N ATOM 278 CA LYS A 16 -27.523 -18.707 19.197 1.00 0.00 C ATOM 279 C LYS A 16 -26.783 -19.890 19.730 1.00 0.00 C ATOM 280 O LYS A 16 -27.259 -21.024 19.686 1.00 0.00 O ATOM 281 CB LYS A 16 -28.898 -19.165 18.684 1.00 0.00 C ATOM 282 CG LYS A 16 -29.844 -19.528 19.827 1.00 0.00 C ATOM 283 CD LYS A 16 -31.238 -19.931 19.335 1.00 0.00 C ATOM 284 CE LYS A 16 -32.171 -20.347 20.474 1.00 0.00 C ATOM 285 NZ LYS A 16 -32.416 -19.207 21.385 1.00 0.00 N ATOM 0 H LYS A 16 -26.650 -18.664 17.306 1.00 0.00 H new ATOM 0 HA LYS A 16 -27.724 -17.946 19.951 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -29.343 -18.372 18.083 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -28.772 -20.028 18.030 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -29.415 -20.349 20.402 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -29.933 -18.678 20.503 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -31.683 -19.096 18.794 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -31.145 -20.756 18.628 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -33.117 -20.704 20.066 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -31.731 -21.175 21.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -33.165 -19.458 22.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -31.543 -18.983 21.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -32.713 -18.378 20.832 1.00 0.00 H new ATOM 299 N LYS A 17 -25.565 -19.635 20.242 1.00 0.00 N ATOM 300 CA LYS A 17 -24.756 -20.703 20.776 1.00 0.00 C ATOM 301 C LYS A 17 -24.598 -20.455 22.281 1.00 0.00 C ATOM 302 O LYS A 17 -24.898 -21.391 23.070 1.00 0.00 O ATOM 303 CB LYS A 17 -23.347 -20.774 20.146 1.00 0.00 C ATOM 304 CG LYS A 17 -23.321 -20.350 18.670 1.00 0.00 C ATOM 305 CD LYS A 17 -24.266 -21.176 17.791 1.00 0.00 C ATOM 306 CE LYS A 17 -24.120 -20.841 16.305 1.00 0.00 C ATOM 307 NZ LYS A 17 -25.077 -21.638 15.506 1.00 0.00 N ATOM 308 OXT LYS A 17 -24.171 -19.328 22.657 1.00 0.00 O ATOM 0 H LYS A 17 -25.140 -18.709 20.289 1.00 0.00 H new ATOM 0 HA LYS A 17 -25.256 -21.645 20.552 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -22.670 -20.135 20.713 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -22.969 -21.793 20.231 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -23.593 -19.297 18.596 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -22.304 -20.444 18.289 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -24.066 -22.237 17.943 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -25.296 -20.998 18.102 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -24.298 -19.778 16.145 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -23.101 -21.046 15.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -24.969 -21.402 14.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -24.888 -22.651 15.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -26.048 -21.422 15.810 1.00 0.00 H new