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= -0.038 K(o=-0.038,f=-2.4!) USER MOD Single : A 14 GLN : amide:sc= -0.0891 K(o=-0.089,f=-0.92) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0462) USER MOD ----------------------------------------------------------------- ATOM 98 N PHE A 7 -20.233 -14.671 7.261 1.00 0.00 N ATOM 99 CA PHE A 7 -19.734 -15.465 8.335 1.00 0.00 C ATOM 100 C PHE A 7 -20.402 -14.879 9.515 1.00 0.00 C ATOM 101 O PHE A 7 -21.501 -15.250 9.878 1.00 0.00 O ATOM 102 CB PHE A 7 -18.174 -15.399 8.568 1.00 0.00 C ATOM 103 CG PHE A 7 -17.765 -15.371 10.034 1.00 0.00 C ATOM 104 CD1 PHE A 7 -18.460 -16.129 10.971 1.00 0.00 C ATOM 105 CD2 PHE A 7 -16.789 -14.505 10.478 1.00 0.00 C ATOM 106 CE1 PHE A 7 -18.186 -16.020 12.314 1.00 0.00 C ATOM 107 CE2 PHE A 7 -16.511 -14.405 11.830 1.00 0.00 C ATOM 108 CZ PHE A 7 -17.215 -15.155 12.743 1.00 0.00 C ATOM 0 HA PHE A 7 -19.931 -16.517 8.131 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -17.709 -16.261 8.089 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -17.781 -14.510 8.075 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -19.226 -16.813 10.638 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -16.240 -13.903 9.769 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -18.735 -16.615 13.029 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.736 -13.734 12.170 1.00 0.00 H new ATOM 0 HZ PHE A 7 -17.002 -15.062 13.798 1.00 0.00 H new ATOM 118 N PHE A 8 -19.752 -13.850 10.044 1.00 0.00 N ATOM 119 CA PHE A 8 -20.133 -13.229 11.241 1.00 0.00 C ATOM 120 C PHE A 8 -21.421 -12.540 11.072 1.00 0.00 C ATOM 121 O PHE A 8 -22.307 -12.759 11.881 1.00 0.00 O ATOM 122 CB PHE A 8 -18.988 -12.322 11.734 1.00 0.00 C ATOM 123 CG PHE A 8 -18.906 -11.039 11.095 1.00 0.00 C ATOM 124 CD1 PHE A 8 -19.103 -9.909 11.821 1.00 0.00 C ATOM 125 CD2 PHE A 8 -18.660 -10.973 9.766 1.00 0.00 C ATOM 126 CE1 PHE A 8 -19.058 -8.716 11.226 1.00 0.00 C ATOM 127 CE2 PHE A 8 -18.607 -9.787 9.157 1.00 0.00 C ATOM 128 CZ PHE A 8 -18.809 -8.642 9.878 1.00 0.00 C ATOM 0 H PHE A 8 -18.925 -13.435 9.615 1.00 0.00 H new ATOM 0 HA PHE A 8 -20.300 -13.969 12.024 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -19.104 -12.169 12.807 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -18.043 -12.845 11.587 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -19.296 -9.976 12.881 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -18.507 -11.879 9.199 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -19.216 -7.815 11.800 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -18.405 -9.731 8.098 1.00 0.00 H new ATOM 0 HZ PHE A 8 -18.773 -7.681 9.387 1.00 0.00 H new ATOM 138 N ARG A 9 -21.661 -11.845 9.965 1.00 0.00 N ATOM 139 CA ARG A 9 -22.901 -11.128 9.879 1.00 0.00 C ATOM 140 C ARG A 9 -24.066 -12.076 9.906 1.00 0.00 C ATOM 141 O ARG A 9 -25.217 -11.641 9.907 1.00 0.00 O ATOM 142 CB ARG A 9 -23.057 -10.241 8.642 1.00 0.00 C ATOM 143 CG ARG A 9 -21.988 -9.175 8.524 1.00 0.00 C ATOM 144 CD ARG A 9 -21.048 -9.498 7.378 1.00 0.00 C ATOM 145 NE ARG A 9 -20.299 -8.260 7.008 1.00 0.00 N ATOM 146 CZ ARG A 9 -19.471 -8.249 5.921 1.00 0.00 C ATOM 147 NH1 ARG A 9 -19.307 -9.379 5.175 1.00 0.00 N ATOM 148 NH2 ARG A 9 -18.806 -7.107 5.585 1.00 0.00 N ATOM 0 H ARG A 9 -21.040 -11.771 9.159 1.00 0.00 H new ATOM 0 HA ARG A 9 -22.885 -10.472 10.749 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -23.034 -10.867 7.750 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -24.035 -9.762 8.670 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -22.451 -8.202 8.360 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -21.427 -9.108 9.456 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -20.354 -10.286 7.670 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -21.610 -9.869 6.521 1.00 0.00 H new ATOM 0 HE ARG A 9 -20.406 -7.416 7.571 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -19.803 -10.234 5.428 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -18.689 -9.369 4.364 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -18.927 -6.263 6.145 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -18.187 -7.097 4.774 1.00 0.00 H new ATOM 162 N GLN A 10 -23.821 -13.393 9.880 1.00 0.00 N ATOM 163 CA GLN A 10 -24.916 -14.288 9.993 1.00 0.00 C ATOM 164 C GLN A 10 -24.478 -15.442 10.828 1.00 0.00 C ATOM 165 O GLN A 10 -25.012 -16.546 10.743 1.00 0.00 O ATOM 166 CB GLN A 10 -25.470 -14.765 8.648 1.00 0.00 C ATOM 167 CG GLN A 10 -24.511 -15.657 7.825 1.00 0.00 C ATOM 168 CD GLN A 10 -23.790 -14.828 6.754 1.00 0.00 C ATOM 169 OE1 GLN A 10 -23.592 -13.623 6.907 1.00 0.00 O ATOM 170 NE2 GLN A 10 -23.397 -15.512 5.624 1.00 0.00 N ATOM 0 H GLN A 10 -22.901 -13.824 9.785 1.00 0.00 H new ATOM 0 HA GLN A 10 -25.743 -13.753 10.460 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -26.392 -15.318 8.827 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -25.733 -13.892 8.050 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -23.780 -16.122 8.487 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -25.071 -16.464 7.352 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -23.583 -16.512 5.542 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -22.920 -15.019 4.869 1.00 0.00 H new ATOM 178 N PHE A 11 -23.475 -15.176 11.673 1.00 0.00 N ATOM 179 CA PHE A 11 -22.971 -16.157 12.571 1.00 0.00 C ATOM 180 C PHE A 11 -23.042 -15.551 13.914 1.00 0.00 C ATOM 181 O PHE A 11 -23.645 -16.106 14.805 1.00 0.00 O ATOM 182 CB PHE A 11 -21.525 -16.565 12.296 1.00 0.00 C ATOM 183 CG PHE A 11 -20.986 -17.512 13.281 1.00 0.00 C ATOM 184 CD1 PHE A 11 -20.850 -18.834 12.965 1.00 0.00 C ATOM 185 CD2 PHE A 11 -20.637 -17.062 14.532 1.00 0.00 C ATOM 186 CE1 PHE A 11 -20.359 -19.719 13.892 1.00 0.00 C ATOM 187 CE2 PHE A 11 -20.144 -17.941 15.465 1.00 0.00 C ATOM 188 CZ PHE A 11 -20.004 -19.272 15.145 1.00 0.00 C ATOM 0 H PHE A 11 -23.008 -14.271 11.734 1.00 0.00 H new ATOM 0 HA PHE A 11 -23.564 -17.065 12.463 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -21.464 -17.011 11.303 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -20.900 -15.672 12.283 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -21.130 -19.184 11.982 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.750 -16.017 14.781 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -20.251 -20.763 13.639 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -19.867 -17.588 16.447 1.00 0.00 H new ATOM 0 HZ PHE A 11 -19.616 -19.966 15.876 1.00 0.00 H new ATOM 198 N ILE A 12 -22.453 -14.355 14.069 1.00 0.00 N ATOM 199 CA ILE A 12 -22.461 -13.698 15.354 1.00 0.00 C ATOM 200 C ILE A 12 -23.756 -13.037 15.460 1.00 0.00 C ATOM 201 O ILE A 12 -24.257 -12.696 16.530 1.00 0.00 O ATOM 202 CB ILE A 12 -21.451 -12.587 15.545 1.00 0.00 C ATOM 203 CG1 ILE A 12 -20.719 -12.227 14.292 1.00 0.00 C ATOM 204 CG2 ILE A 12 -20.490 -12.957 16.680 1.00 0.00 C ATOM 205 CD1 ILE A 12 -21.448 -11.102 13.596 1.00 0.00 C ATOM 0 H ILE A 12 -21.977 -13.843 13.326 1.00 0.00 H new ATOM 0 HA ILE A 12 -22.233 -14.473 16.086 1.00 0.00 H new ATOM 0 HB ILE A 12 -22.001 -11.687 15.819 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -19.699 -11.924 14.527 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -20.651 -13.094 13.635 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -19.763 -12.156 16.817 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -21.053 -13.097 17.603 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -19.969 -13.881 16.429 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -20.918 -10.836 12.682 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -22.460 -11.422 13.349 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -21.493 -10.235 14.255 1.00 0.00 H new ATOM 217 N LEU A 13 -24.305 -12.863 14.298 1.00 0.00 N ATOM 218 CA LEU A 13 -25.483 -12.161 14.130 1.00 0.00 C ATOM 219 C LEU A 13 -26.622 -13.129 14.097 1.00 0.00 C ATOM 220 O LEU A 13 -27.781 -12.758 13.926 1.00 0.00 O ATOM 221 CB LEU A 13 -25.286 -11.381 12.865 1.00 0.00 C ATOM 222 CG LEU A 13 -25.045 -9.882 13.141 1.00 0.00 C ATOM 223 CD1 LEU A 13 -24.051 -9.675 14.311 1.00 0.00 C ATOM 224 CD2 LEU A 13 -24.558 -9.145 11.880 1.00 0.00 C ATOM 0 H LEU A 13 -23.912 -13.228 13.430 1.00 0.00 H new ATOM 0 HA LEU A 13 -25.724 -11.471 14.938 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -24.438 -11.789 12.316 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -26.163 -11.496 12.228 1.00 0.00 H new ATOM 0 HG LEU A 13 -26.004 -9.453 13.431 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -23.904 -8.608 14.479 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -24.453 -10.133 15.215 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -23.096 -10.139 14.063 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -24.399 -8.092 12.113 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -23.622 -9.587 11.539 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -25.308 -9.234 11.094 1.00 0.00 H new ATOM 236 N GLN A 14 -26.277 -14.416 14.287 1.00 0.00 N ATOM 237 CA GLN A 14 -27.250 -15.464 14.353 1.00 0.00 C ATOM 238 C GLN A 14 -26.598 -16.493 15.192 1.00 0.00 C ATOM 239 O GLN A 14 -26.653 -17.696 14.935 1.00 0.00 O ATOM 240 CB GLN A 14 -27.645 -16.075 12.996 1.00 0.00 C ATOM 241 CG GLN A 14 -28.424 -15.086 12.124 1.00 0.00 C ATOM 242 CD GLN A 14 -28.852 -15.785 10.838 1.00 0.00 C ATOM 243 OE1 GLN A 14 -29.199 -16.961 10.842 1.00 0.00 O ATOM 244 NE2 GLN A 14 -28.845 -15.038 9.708 1.00 0.00 N ATOM 0 H GLN A 14 -25.314 -14.733 14.396 1.00 0.00 H new ATOM 0 HA GLN A 14 -28.189 -15.072 14.744 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.747 -16.394 12.467 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -28.251 -16.966 13.162 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -29.298 -14.719 12.661 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -27.805 -14.219 11.893 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -28.550 -14.062 9.743 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -29.135 -15.451 8.822 1.00 0.00 H new ATOM 253 N ARG A 15 -25.963 -15.987 16.255 1.00 0.00 N ATOM 254 CA ARG A 15 -25.225 -16.810 17.152 1.00 0.00 C ATOM 255 C ARG A 15 -26.147 -17.281 18.230 1.00 0.00 C ATOM 256 O ARG A 15 -26.375 -16.597 19.226 1.00 0.00 O ATOM 257 CB ARG A 15 -24.057 -16.038 17.774 1.00 0.00 C ATOM 258 CG ARG A 15 -22.710 -16.743 17.565 1.00 0.00 C ATOM 259 CD ARG A 15 -21.585 -16.054 18.329 1.00 0.00 C ATOM 260 NE ARG A 15 -21.492 -16.664 19.688 1.00 0.00 N ATOM 261 CZ ARG A 15 -20.529 -16.257 20.567 1.00 0.00 C ATOM 262 NH1 ARG A 15 -19.642 -15.283 20.211 1.00 0.00 N ATOM 263 NH2 ARG A 15 -20.456 -16.830 21.803 1.00 0.00 N ATOM 0 H ARG A 15 -25.961 -14.996 16.496 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.813 -17.657 16.603 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -24.012 -15.040 17.339 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -24.236 -15.912 18.842 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.788 -17.780 17.891 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.470 -16.760 16.502 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -20.641 -16.168 17.797 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -21.780 -14.984 18.407 1.00 0.00 H new ATOM 0 HE ARG A 15 -22.153 -17.391 19.963 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -19.697 -14.857 19.286 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -18.924 -14.981 20.870 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -21.119 -17.559 22.067 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -19.739 -16.529 22.463 1.00 0.00 H new ATOM 277 N LYS A 16 -26.720 -18.482 18.024 1.00 0.00 N ATOM 278 CA LYS A 16 -27.604 -19.067 19.001 1.00 0.00 C ATOM 279 C LYS A 16 -26.810 -19.318 20.242 1.00 0.00 C ATOM 280 O LYS A 16 -27.292 -19.129 21.357 1.00 0.00 O ATOM 281 CB LYS A 16 -28.196 -20.412 18.546 1.00 0.00 C ATOM 282 CG LYS A 16 -29.167 -20.250 17.379 1.00 0.00 C ATOM 283 CD LYS A 16 -29.767 -21.583 16.926 1.00 0.00 C ATOM 284 CE LYS A 16 -30.743 -21.418 15.760 1.00 0.00 C ATOM 285 NZ LYS A 16 -31.288 -22.734 15.358 1.00 0.00 N ATOM 0 H LYS A 16 -26.576 -19.049 17.188 1.00 0.00 H new ATOM 0 HA LYS A 16 -28.431 -18.374 19.157 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -27.388 -21.082 18.253 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -28.712 -20.882 19.383 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -29.971 -19.574 17.671 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -28.648 -19.785 16.541 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -28.964 -22.258 16.631 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -30.283 -22.050 17.765 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -31.556 -20.752 16.049 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -30.236 -20.953 14.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -31.949 -22.608 14.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -30.509 -23.357 15.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -31.789 -23.163 16.162 1.00 0.00 H new ATOM 299 N LYS A 17 -25.551 -19.749 20.059 1.00 0.00 N ATOM 300 CA LYS A 17 -24.708 -20.043 21.190 1.00 0.00 C ATOM 301 C LYS A 17 -23.280 -19.629 20.823 1.00 0.00 C ATOM 302 O LYS A 17 -22.865 -19.894 19.661 1.00 0.00 O ATOM 303 CB LYS A 17 -24.703 -21.543 21.555 1.00 0.00 C ATOM 304 CG LYS A 17 -25.640 -21.868 22.723 1.00 0.00 C ATOM 305 CD LYS A 17 -27.033 -22.306 22.251 1.00 0.00 C ATOM 306 CE LYS A 17 -27.986 -22.593 23.414 1.00 0.00 C ATOM 307 NZ LYS A 17 -27.558 -23.805 24.145 1.00 0.00 N ATOM 308 OXT LYS A 17 -22.585 -19.047 21.702 1.00 0.00 O ATOM 0 H LYS A 17 -25.116 -19.894 19.148 1.00 0.00 H new ATOM 0 HA LYS A 17 -25.092 -19.499 22.053 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -24.999 -22.126 20.683 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -23.688 -21.847 21.812 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -25.199 -22.659 23.329 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -25.735 -20.991 23.364 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -27.460 -21.527 21.620 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -26.939 -23.200 21.634 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -28.009 -21.740 24.093 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -29.000 -22.727 23.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -28.268 -24.045 24.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -27.461 -24.597 23.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -26.643 -23.627 24.606 1.00 0.00 H new