USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 138 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.723 F(o=-2.5,f=-0.72) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 104 N ILE A 6 7.791 -0.434 5.093 1.00 0.00 N ATOM 105 CA ILE A 6 8.643 -1.596 4.905 1.00 0.00 C ATOM 106 C ILE A 6 9.948 -1.397 5.679 1.00 0.00 C ATOM 107 O ILE A 6 10.359 -2.268 6.443 1.00 0.00 O ATOM 108 CB ILE A 6 8.848 -1.874 3.415 1.00 0.00 C ATOM 109 CG1 ILE A 6 7.507 -2.061 2.702 1.00 0.00 C ATOM 110 CG2 ILE A 6 9.781 -3.069 3.203 1.00 0.00 C ATOM 111 CD1 ILE A 6 7.688 -2.813 1.382 1.00 0.00 C ATOM 0 HA ILE A 6 8.165 -2.488 5.309 1.00 0.00 H new ATOM 0 HB ILE A 6 9.331 -1.005 2.969 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.822 -2.611 3.347 1.00 0.00 H new ATOM 0 HG13 ILE A 6 7.054 -1.088 2.511 1.00 0.00 H new ATOM 0 HG21 ILE A 6 9.910 -3.245 2.135 1.00 0.00 H new ATOM 0 HG22 ILE A 6 10.750 -2.859 3.656 1.00 0.00 H new ATOM 0 HG23 ILE A 6 9.348 -3.955 3.667 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.720 -2.932 0.896 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.354 -2.248 0.730 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.119 -3.795 1.579 1.00 0.00 H new ATOM 123 N ILE A 7 10.562 -0.245 5.454 1.00 0.00 N ATOM 124 CA ILE A 7 11.812 0.080 6.121 1.00 0.00 C ATOM 125 C ILE A 7 11.702 -0.279 7.604 1.00 0.00 C ATOM 126 O ILE A 7 12.702 -0.599 8.245 1.00 0.00 O ATOM 127 CB ILE A 7 12.190 1.540 5.868 1.00 0.00 C ATOM 128 CG1 ILE A 7 13.691 1.680 5.605 1.00 0.00 C ATOM 129 CG2 ILE A 7 11.724 2.435 7.018 1.00 0.00 C ATOM 130 CD1 ILE A 7 14.502 0.851 6.603 1.00 0.00 C ATOM 0 H ILE A 7 10.217 0.475 4.819 1.00 0.00 H new ATOM 0 HA ILE A 7 12.629 -0.512 5.709 1.00 0.00 H new ATOM 0 HB ILE A 7 11.673 1.876 4.969 1.00 0.00 H new ATOM 0 HG12 ILE A 7 13.918 1.356 4.589 1.00 0.00 H new ATOM 0 HG13 ILE A 7 13.980 2.728 5.678 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.006 3.468 6.812 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.641 2.367 7.116 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.193 2.109 7.946 1.00 0.00 H new ATOM 0 HD11 ILE A 7 15.565 0.968 6.394 1.00 0.00 H new ATOM 0 HD12 ILE A 7 14.291 1.193 7.616 1.00 0.00 H new ATOM 0 HD13 ILE A 7 14.228 -0.200 6.511 1.00 0.00 H new ATOM 142 N ARG A 8 10.477 -0.214 8.106 1.00 0.00 N ATOM 143 CA ARG A 8 10.224 -0.528 9.502 1.00 0.00 C ATOM 144 C ARG A 8 9.809 -1.994 9.650 1.00 0.00 C ATOM 145 O ARG A 8 9.823 -2.539 10.752 1.00 0.00 O ATOM 146 CB ARG A 8 9.123 0.366 10.077 1.00 0.00 C ATOM 147 CG ARG A 8 8.905 1.599 9.199 1.00 0.00 C ATOM 148 CD ARG A 8 7.903 2.561 9.842 1.00 0.00 C ATOM 149 NE ARG A 8 8.093 3.926 9.303 1.00 0.00 N ATOM 150 CZ ARG A 8 9.094 4.742 9.660 1.00 0.00 C ATOM 151 NH1 ARG A 8 10.002 4.336 10.558 1.00 0.00 N ATOM 152 NH2 ARG A 8 9.187 5.964 9.118 1.00 0.00 N ATOM 0 H ARG A 8 9.650 0.051 7.571 1.00 0.00 H new ATOM 0 HA ARG A 8 11.147 -0.350 10.054 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.194 -0.199 10.154 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.392 0.677 11.087 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.855 2.110 9.041 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.542 1.292 8.218 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.885 2.223 9.647 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.035 2.567 10.924 1.00 0.00 H new ATOM 0 HE ARG A 8 7.420 4.267 8.617 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.931 3.406 10.970 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.764 4.957 10.830 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.496 6.273 8.434 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.949 6.586 9.389 1.00 0.00 H new ATOM 166 N LYS A 9 9.451 -2.590 8.522 1.00 0.00 N ATOM 167 CA LYS A 9 9.033 -3.982 8.512 1.00 0.00 C ATOM 168 C LYS A 9 10.233 -4.873 8.841 1.00 0.00 C ATOM 169 O LYS A 9 10.070 -5.964 9.385 1.00 0.00 O ATOM 170 CB LYS A 9 8.356 -4.329 7.185 1.00 0.00 C ATOM 171 CG LYS A 9 6.902 -3.852 7.170 1.00 0.00 C ATOM 172 CD LYS A 9 6.308 -3.948 5.763 1.00 0.00 C ATOM 173 CE LYS A 9 5.097 -4.884 5.742 1.00 0.00 C ATOM 174 NZ LYS A 9 4.983 -5.555 4.428 1.00 0.00 N ATOM 0 H LYS A 9 9.442 -2.135 7.609 1.00 0.00 H new ATOM 0 HA LYS A 9 8.282 -4.159 9.282 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.902 -3.868 6.362 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.391 -5.407 7.026 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.311 -4.454 7.860 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.850 -2.821 7.521 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.012 -2.956 5.421 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.065 -4.312 5.069 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.193 -5.630 6.531 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.189 -4.318 5.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.156 -6.186 4.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.870 -4.840 3.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.843 -6.111 4.247 1.00 0.00 H new ATOM 188 N ILE A 10 11.412 -4.373 8.498 1.00 0.00 N ATOM 189 CA ILE A 10 12.638 -5.110 8.751 1.00 0.00 C ATOM 190 C ILE A 10 12.786 -5.347 10.255 1.00 0.00 C ATOM 191 O ILE A 10 12.850 -6.491 10.703 1.00 0.00 O ATOM 192 CB ILE A 10 13.834 -4.391 8.121 1.00 0.00 C ATOM 193 CG1 ILE A 10 13.772 -2.886 8.389 1.00 0.00 C ATOM 194 CG2 ILE A 10 13.937 -4.704 6.627 1.00 0.00 C ATOM 195 CD1 ILE A 10 14.969 -2.428 9.224 1.00 0.00 C ATOM 0 H ILE A 10 11.543 -3.467 8.048 1.00 0.00 H new ATOM 0 HA ILE A 10 12.598 -6.091 8.277 1.00 0.00 H new ATOM 0 HB ILE A 10 14.744 -4.764 8.591 1.00 0.00 H new ATOM 0 HG12 ILE A 10 13.756 -2.345 7.443 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.846 -2.644 8.911 1.00 0.00 H new ATOM 0 HG21 ILE A 10 14.795 -4.181 6.204 1.00 0.00 H new ATOM 0 HG22 ILE A 10 14.062 -5.778 6.488 1.00 0.00 H new ATOM 0 HG23 ILE A 10 13.028 -4.377 6.123 1.00 0.00 H new ATOM 0 HD11 ILE A 10 14.900 -1.354 9.400 1.00 0.00 H new ATOM 0 HD12 ILE A 10 14.969 -2.953 10.179 1.00 0.00 H new ATOM 0 HD13 ILE A 10 15.892 -2.650 8.689 1.00 0.00 H new ATOM 207 N ILE A 11 12.835 -4.248 10.993 1.00 0.00 N ATOM 208 CA ILE A 11 12.973 -4.322 12.437 1.00 0.00 C ATOM 209 C ILE A 11 11.777 -5.075 13.022 1.00 0.00 C ATOM 210 O ILE A 11 11.785 -5.445 14.195 1.00 0.00 O ATOM 211 CB ILE A 11 13.169 -2.924 13.029 1.00 0.00 C ATOM 212 CG1 ILE A 11 13.599 -3.005 14.495 1.00 0.00 C ATOM 213 CG2 ILE A 11 11.913 -2.070 12.846 1.00 0.00 C ATOM 214 CD1 ILE A 11 15.059 -3.445 14.616 1.00 0.00 C ATOM 0 H ILE A 11 12.782 -3.301 10.618 1.00 0.00 H new ATOM 0 HA ILE A 11 13.867 -4.885 12.706 1.00 0.00 H new ATOM 0 HB ILE A 11 13.975 -2.432 12.484 1.00 0.00 H new ATOM 0 HG12 ILE A 11 13.468 -2.033 14.970 1.00 0.00 H new ATOM 0 HG13 ILE A 11 12.958 -3.708 15.027 1.00 0.00 H new ATOM 0 HG21 ILE A 11 12.079 -1.082 13.275 1.00 0.00 H new ATOM 0 HG22 ILE A 11 11.692 -1.971 11.783 1.00 0.00 H new ATOM 0 HG23 ILE A 11 11.072 -2.547 13.349 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.338 -3.494 15.668 1.00 0.00 H new ATOM 0 HD12 ILE A 11 15.182 -4.428 14.162 1.00 0.00 H new ATOM 0 HD13 ILE A 11 15.699 -2.727 14.104 1.00 0.00 H new ATOM 226 N HIS A 12 10.777 -5.279 12.178 1.00 0.00 N ATOM 227 CA HIS A 12 9.576 -5.982 12.596 1.00 0.00 C ATOM 228 C HIS A 12 9.702 -7.466 12.248 1.00 0.00 C ATOM 229 O HIS A 12 9.658 -8.321 13.131 1.00 0.00 O ATOM 230 CB HIS A 12 8.329 -5.335 11.990 1.00 0.00 C ATOM 231 CG HIS A 12 7.032 -5.977 12.422 1.00 0.00 C ATOM 232 ND1 HIS A 12 6.631 -7.281 12.395 1.00 0.00 N flip ATOM 233 CD2 HIS A 12 5.977 -5.255 12.952 1.00 0.00 C flip ATOM 234 CE1 HIS A 12 5.399 -7.351 12.883 1.00 0.00 C flip ATOM 235 NE2 HIS A 12 4.992 -6.096 13.229 1.00 0.00 N flip ATOM 0 H HIS A 12 10.774 -4.970 11.206 1.00 0.00 H new ATOM 0 HA HIS A 12 9.465 -5.907 13.678 1.00 0.00 H new ATOM 0 HB2 HIS A 12 8.310 -4.280 12.265 1.00 0.00 H new ATOM 0 HB3 HIS A 12 8.401 -5.380 10.903 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.960 -4.187 13.112 1.00 0.00 H new ATOM 0 HE1 HIS A 12 4.815 -8.253 12.989 1.00 0.00 H new ATOM 0 HE2 HIS A 12 4.088 -5.849 13.631 1.00 0.00 H new ATOM 244 N ILE A 13 9.856 -7.728 10.958 1.00 0.00 N ATOM 245 CA ILE A 13 9.989 -9.094 10.482 1.00 0.00 C ATOM 246 C ILE A 13 11.135 -9.780 11.228 1.00 0.00 C ATOM 247 O ILE A 13 11.004 -10.927 11.654 1.00 0.00 O ATOM 248 CB ILE A 13 10.144 -9.118 8.960 1.00 0.00 C ATOM 249 CG1 ILE A 13 8.883 -8.591 8.272 1.00 0.00 C ATOM 250 CG2 ILE A 13 10.523 -10.517 8.469 1.00 0.00 C ATOM 251 CD1 ILE A 13 7.660 -8.742 9.178 1.00 0.00 C ATOM 0 H ILE A 13 9.892 -7.017 10.228 1.00 0.00 H new ATOM 0 HA ILE A 13 9.084 -9.662 10.696 1.00 0.00 H new ATOM 0 HB ILE A 13 10.962 -8.450 8.690 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.019 -7.542 8.010 1.00 0.00 H new ATOM 0 HG13 ILE A 13 8.719 -9.133 7.341 1.00 0.00 H new ATOM 0 HG21 ILE A 13 10.627 -10.506 7.384 1.00 0.00 H new ATOM 0 HG22 ILE A 13 11.468 -10.818 8.921 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.744 -11.225 8.752 1.00 0.00 H new ATOM 0 HD11 ILE A 13 6.778 -8.360 8.665 1.00 0.00 H new ATOM 0 HD12 ILE A 13 7.513 -9.795 9.418 1.00 0.00 H new ATOM 0 HD13 ILE A 13 7.817 -8.179 10.098 1.00 0.00 H new ATOM 263 N ILE A 14 12.232 -9.050 11.363 1.00 0.00 N ATOM 264 CA ILE A 14 13.400 -9.574 12.050 1.00 0.00 C ATOM 265 C ILE A 14 13.035 -9.886 13.502 1.00 0.00 C ATOM 266 O ILE A 14 13.411 -10.931 14.030 1.00 0.00 O ATOM 267 CB ILE A 14 14.582 -8.614 11.906 1.00 0.00 C ATOM 268 CG1 ILE A 14 14.942 -8.404 10.433 1.00 0.00 C ATOM 269 CG2 ILE A 14 15.781 -9.094 12.726 1.00 0.00 C ATOM 270 CD1 ILE A 14 15.831 -7.172 10.256 1.00 0.00 C ATOM 0 H ILE A 14 12.337 -8.099 11.008 1.00 0.00 H new ATOM 0 HA ILE A 14 13.722 -10.510 11.594 1.00 0.00 H new ATOM 0 HB ILE A 14 14.285 -7.645 12.306 1.00 0.00 H new ATOM 0 HG12 ILE A 14 15.457 -9.286 10.051 1.00 0.00 H new ATOM 0 HG13 ILE A 14 14.031 -8.287 9.846 1.00 0.00 H new ATOM 0 HG21 ILE A 14 16.608 -8.394 12.606 1.00 0.00 H new ATOM 0 HG22 ILE A 14 15.503 -9.150 13.778 1.00 0.00 H new ATOM 0 HG23 ILE A 14 16.088 -10.081 12.379 1.00 0.00 H new ATOM 0 HD11 ILE A 14 16.072 -7.046 9.200 1.00 0.00 H new ATOM 0 HD12 ILE A 14 15.304 -6.288 10.616 1.00 0.00 H new ATOM 0 HD13 ILE A 14 16.751 -7.303 10.825 1.00 0.00 H new ATOM 282 N LYS A 15 12.305 -8.960 14.107 1.00 0.00 N ATOM 283 CA LYS A 15 11.884 -9.123 15.489 1.00 0.00 C ATOM 284 C LYS A 15 10.748 -10.146 15.554 1.00 0.00 C ATOM 285 O LYS A 15 10.806 -11.094 16.336 1.00 0.00 O ATOM 286 CB LYS A 15 11.528 -7.769 16.104 1.00 0.00 C ATOM 287 CG LYS A 15 12.574 -7.343 17.136 1.00 0.00 C ATOM 288 CD LYS A 15 11.927 -7.084 18.498 1.00 0.00 C ATOM 289 CE LYS A 15 12.483 -5.810 19.136 1.00 0.00 C ATOM 290 NZ LYS A 15 13.549 -6.139 20.108 1.00 0.00 N ATOM 0 H LYS A 15 11.994 -8.094 13.666 1.00 0.00 H new ATOM 0 HA LYS A 15 12.702 -9.516 16.093 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.459 -7.016 15.319 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.548 -7.827 16.577 1.00 0.00 H new ATOM 0 HG2 LYS A 15 13.333 -8.120 17.232 1.00 0.00 H new ATOM 0 HG3 LYS A 15 13.082 -6.441 16.793 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.847 -6.995 18.380 1.00 0.00 H new ATOM 0 HD3 LYS A 15 12.107 -7.933 19.157 1.00 0.00 H new ATOM 0 HE2 LYS A 15 12.879 -5.152 18.362 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.681 -5.267 19.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 13.915 -5.263 20.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 13.161 -6.749 20.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 14.321 -6.637 19.621 1.00 0.00 H new ATOM 304 N LYS A 16 9.742 -9.920 14.722 1.00 0.00 N ATOM 305 CA LYS A 16 8.595 -10.810 14.676 1.00 0.00 C ATOM 306 C LYS A 16 9.040 -12.182 14.166 1.00 0.00 C ATOM 307 O LYS A 16 8.712 -13.206 14.764 1.00 0.00 O ATOM 308 CB LYS A 16 7.465 -10.186 13.854 1.00 0.00 C ATOM 309 CG LYS A 16 6.098 -10.536 14.446 1.00 0.00 C ATOM 310 CD LYS A 16 6.019 -12.023 14.798 1.00 0.00 C ATOM 311 CE LYS A 16 6.342 -12.255 16.275 1.00 0.00 C ATOM 312 NZ LYS A 16 5.265 -13.034 16.925 1.00 0.00 N ATOM 0 H LYS A 16 9.698 -9.133 14.074 1.00 0.00 H new ATOM 0 HA LYS A 16 8.187 -10.957 15.676 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.586 -9.103 13.826 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.521 -10.540 12.825 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.920 -9.937 15.339 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.313 -10.285 13.732 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.020 -12.400 14.577 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.717 -12.585 14.177 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.289 -12.786 16.367 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.463 -11.298 16.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.500 -13.182 17.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.368 -12.513 16.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.169 -13.955 16.452 1.00 0.00 H new ATOM 326 N TYR A 17 9.779 -12.159 13.067 1.00 0.00 N ATOM 327 CA TYR A 17 10.272 -13.389 12.470 1.00 0.00 C ATOM 328 C TYR A 17 11.731 -13.639 12.858 1.00 0.00 C ATOM 329 O TYR A 17 12.023 -14.542 13.641 1.00 0.00 O ATOM 330 CB TYR A 17 10.186 -13.187 10.956 1.00 0.00 C ATOM 331 CG TYR A 17 9.272 -14.187 10.246 1.00 0.00 C ATOM 332 CD1 TYR A 17 7.928 -13.908 10.097 1.00 0.00 C ATOM 333 CD2 TYR A 17 9.790 -15.367 9.754 1.00 0.00 C ATOM 334 CE1 TYR A 17 7.068 -14.849 9.429 1.00 0.00 C ATOM 335 CE2 TYR A 17 8.930 -16.309 9.086 1.00 0.00 C ATOM 336 CZ TYR A 17 7.611 -16.003 8.956 1.00 0.00 C ATOM 337 OH TYR A 17 6.798 -16.892 8.325 1.00 0.00 O ATOM 0 H TYR A 17 10.049 -11.308 12.574 1.00 0.00 H new ATOM 0 HA TYR A 17 9.687 -14.243 12.811 1.00 0.00 H new ATOM 0 HB2 TYR A 17 9.829 -12.177 10.754 1.00 0.00 H new ATOM 0 HB3 TYR A 17 11.188 -13.261 10.532 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.522 -12.984 10.482 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.842 -15.584 9.870 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.015 -14.643 9.306 1.00 0.00 H new ATOM 0 HE2 TYR A 17 9.323 -17.237 8.697 1.00 0.00 H new ATOM 0 HH TYR A 17 7.322 -17.669 8.040 1.00 0.00 H new ATOM 347 N GLY A 18 12.609 -12.825 12.291 1.00 0.00 N ATOM 348 CA GLY A 18 14.030 -12.947 12.566 1.00 0.00 C ATOM 349 C GLY A 18 14.270 -13.470 13.984 1.00 0.00 C ATOM 350 O GLY A 18 14.866 -14.530 14.166 1.00 0.00 O ATOM 0 H GLY A 18 12.363 -12.078 11.642 1.00 0.00 H new ATOM 0 HA2 GLY A 18 14.488 -13.622 11.843 1.00 0.00 H new ATOM 0 HA3 GLY A 18 14.512 -11.977 12.446 1.00 0.00 H new