USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 108 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 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 144 N ILE A 9 -2.922 2.998 4.188 1.00 0.00 N ATOM 145 CA ILE A 9 -2.483 1.984 3.246 1.00 0.00 C ATOM 146 C ILE A 9 -1.507 1.033 3.942 1.00 0.00 C ATOM 147 O ILE A 9 -0.923 0.160 3.303 1.00 0.00 O ATOM 148 CB ILE A 9 -1.912 2.636 1.985 1.00 0.00 C ATOM 149 CG1 ILE A 9 -3.030 3.195 1.101 1.00 0.00 C ATOM 150 CG2 ILE A 9 -1.011 1.662 1.223 1.00 0.00 C ATOM 151 CD1 ILE A 9 -3.804 2.065 0.418 1.00 0.00 C ATOM 0 HA ILE A 9 -3.329 1.383 2.912 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.291 3.478 2.289 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.711 3.794 1.705 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.606 3.858 0.347 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.619 2.151 0.331 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.183 1.356 1.863 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.588 0.785 0.931 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.593 2.488 -0.204 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.124 1.483 -0.204 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.247 1.418 1.175 1.00 0.00 H new ATOM 163 N VAL A 10 -1.361 1.237 5.244 1.00 0.00 N ATOM 164 CA VAL A 10 -0.466 0.408 6.033 1.00 0.00 C ATOM 165 C VAL A 10 -1.145 -0.930 6.330 1.00 0.00 C ATOM 166 O VAL A 10 -0.538 -1.988 6.167 1.00 0.00 O ATOM 167 CB VAL A 10 -0.041 1.157 7.298 1.00 0.00 C ATOM 168 CG1 VAL A 10 0.555 0.195 8.329 1.00 0.00 C ATOM 169 CG2 VAL A 10 0.939 2.282 6.967 1.00 0.00 C ATOM 0 H VAL A 10 -1.847 1.963 5.771 1.00 0.00 H new ATOM 0 HA VAL A 10 0.446 0.192 5.476 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.931 1.608 7.735 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.849 0.752 9.219 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.188 -0.555 8.599 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.429 -0.298 7.904 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.224 2.797 7.884 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.828 1.863 6.495 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.465 2.989 6.286 1.00 0.00 H new ATOM 179 N HIS A 11 -2.395 -0.841 6.759 1.00 0.00 N ATOM 180 CA HIS A 11 -3.163 -2.032 7.079 1.00 0.00 C ATOM 181 C HIS A 11 -3.440 -2.824 5.800 1.00 0.00 C ATOM 182 O HIS A 11 -3.531 -4.051 5.832 1.00 0.00 O ATOM 183 CB HIS A 11 -4.441 -1.667 7.838 1.00 0.00 C ATOM 184 CG HIS A 11 -4.210 -0.783 9.040 1.00 0.00 C ATOM 185 ND1 HIS A 11 -3.342 -1.122 10.064 1.00 0.00 N ATOM 186 CD2 HIS A 11 -4.742 0.428 9.372 1.00 0.00 C ATOM 187 CE1 HIS A 11 -3.358 -0.151 10.965 1.00 0.00 C ATOM 188 NE2 HIS A 11 -4.227 0.808 10.535 1.00 0.00 N ATOM 0 H HIS A 11 -2.895 0.038 6.893 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.585 -2.673 7.744 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.125 -1.163 7.155 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.933 -2.584 8.163 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.461 0.984 8.788 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.784 -0.124 11.879 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.445 1.675 11.026 1.00 0.00 H new ATOM 196 N VAL A 12 -3.564 -2.091 4.703 1.00 0.00 N ATOM 197 CA VAL A 12 -3.828 -2.710 3.416 1.00 0.00 C ATOM 198 C VAL A 12 -2.591 -3.490 2.966 1.00 0.00 C ATOM 199 O VAL A 12 -2.625 -4.716 2.872 1.00 0.00 O ATOM 200 CB VAL A 12 -4.265 -1.648 2.405 1.00 0.00 C ATOM 201 CG1 VAL A 12 -4.910 -2.294 1.176 1.00 0.00 C ATOM 202 CG2 VAL A 12 -5.211 -0.633 3.050 1.00 0.00 C ATOM 0 H VAL A 12 -3.486 -1.074 4.679 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.650 -3.422 3.496 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.374 -1.113 2.075 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.212 -1.518 0.473 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.192 -2.959 0.696 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.786 -2.866 1.483 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.506 0.111 2.310 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.097 -1.147 3.422 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.704 -0.139 3.879 1.00 0.00 H new ATOM 212 N GLY A 13 -1.527 -2.747 2.701 1.00 0.00 N ATOM 213 CA GLY A 13 -0.280 -3.353 2.263 1.00 0.00 C ATOM 214 C GLY A 13 0.081 -4.555 3.138 1.00 0.00 C ATOM 215 O GLY A 13 0.546 -5.576 2.634 1.00 0.00 O ATOM 0 H GLY A 13 -1.502 -1.730 2.781 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.370 -3.669 1.224 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.521 -2.615 2.304 1.00 0.00 H new ATOM 219 N LYS A 14 -0.147 -4.395 4.433 1.00 0.00 N ATOM 220 CA LYS A 14 0.148 -5.454 5.383 1.00 0.00 C ATOM 221 C LYS A 14 -0.792 -6.635 5.131 1.00 0.00 C ATOM 222 O LYS A 14 -0.398 -7.790 5.284 1.00 0.00 O ATOM 223 CB LYS A 14 0.095 -4.920 6.815 1.00 0.00 C ATOM 224 CG LYS A 14 1.425 -4.275 7.210 1.00 0.00 C ATOM 225 CD LYS A 14 1.231 -3.268 8.344 1.00 0.00 C ATOM 226 CE LYS A 14 2.573 -2.881 8.969 1.00 0.00 C ATOM 227 NZ LYS A 14 2.939 -3.833 10.043 1.00 0.00 N ATOM 0 H LYS A 14 -0.533 -3.547 4.847 1.00 0.00 H new ATOM 0 HA LYS A 14 1.165 -5.820 5.242 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.708 -4.189 6.905 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.137 -5.734 7.502 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.129 -5.047 7.521 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.861 -3.775 6.345 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.733 -2.377 7.962 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.580 -3.695 9.107 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.348 -2.872 8.203 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.514 -1.871 9.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.852 -3.556 10.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.207 -3.821 10.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.015 -4.791 9.646 1.00 0.00 H new ATOM 240 N THR A 15 -2.018 -6.304 4.751 1.00 0.00 N ATOM 241 CA THR A 15 -3.017 -7.322 4.477 1.00 0.00 C ATOM 242 C THR A 15 -2.545 -8.243 3.349 1.00 0.00 C ATOM 243 O THR A 15 -2.407 -9.449 3.545 1.00 0.00 O ATOM 244 CB THR A 15 -4.340 -6.617 4.173 1.00 0.00 C ATOM 245 OG1 THR A 15 -5.312 -7.380 4.883 1.00 0.00 O ATOM 246 CG2 THR A 15 -4.755 -6.757 2.707 1.00 0.00 C ATOM 0 H THR A 15 -2.342 -5.345 4.627 1.00 0.00 H new ATOM 0 HA THR A 15 -3.169 -7.970 5.341 1.00 0.00 H new ATOM 0 HB THR A 15 -4.254 -5.560 4.427 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.200 -6.991 4.742 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.700 -6.239 2.545 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.988 -6.320 2.068 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.873 -7.812 2.462 1.00 0.00 H new ATOM 254 N ILE A 16 -2.312 -7.637 2.194 1.00 0.00 N ATOM 255 CA ILE A 16 -1.859 -8.387 1.035 1.00 0.00 C ATOM 256 C ILE A 16 -0.692 -9.289 1.440 1.00 0.00 C ATOM 257 O ILE A 16 -0.752 -10.505 1.262 1.00 0.00 O ATOM 258 CB ILE A 16 -1.532 -7.441 -0.121 1.00 0.00 C ATOM 259 CG1 ILE A 16 -2.636 -6.396 -0.305 1.00 0.00 C ATOM 260 CG2 ILE A 16 -1.262 -8.220 -1.410 1.00 0.00 C ATOM 261 CD1 ILE A 16 -2.237 -5.061 0.329 1.00 0.00 C ATOM 0 H ILE A 16 -2.428 -6.636 2.036 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.653 -9.038 0.669 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.617 -6.904 0.128 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.834 -6.254 -1.367 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.561 -6.755 0.146 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.032 -7.522 -2.215 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.417 -8.891 -1.259 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.145 -8.802 -1.675 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.038 -4.336 0.185 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.063 -5.202 1.396 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.325 -4.693 -0.141 1.00 0.00 H new ATOM 273 N HIS A 17 0.342 -8.659 1.978 1.00 0.00 N ATOM 274 CA HIS A 17 1.521 -9.389 2.410 1.00 0.00 C ATOM 275 C HIS A 17 1.122 -10.444 3.444 1.00 0.00 C ATOM 276 O HIS A 17 1.858 -11.401 3.677 1.00 0.00 O ATOM 277 CB HIS A 17 2.595 -8.430 2.926 1.00 0.00 C ATOM 278 CG HIS A 17 3.116 -7.471 1.883 1.00 0.00 C ATOM 279 ND1 HIS A 17 3.489 -6.172 2.178 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.324 -7.637 0.545 1.00 0.00 C ATOM 281 CE1 HIS A 17 3.900 -5.590 1.061 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.796 -6.501 0.050 1.00 0.00 N ATOM 0 H HIS A 17 0.387 -7.651 2.124 1.00 0.00 H new ATOM 0 HA HIS A 17 1.961 -9.911 1.560 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.186 -7.858 3.759 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.429 -9.012 3.318 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.136 -8.541 -0.016 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.255 -4.574 0.967 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.041 -6.335 -0.926 1.00 0.00 H new ATOM 290 N ARG A 18 -0.045 -10.234 4.035 1.00 0.00 N ATOM 291 CA ARG A 18 -0.552 -11.155 5.038 1.00 0.00 C ATOM 292 C ARG A 18 -1.066 -12.434 4.373 1.00 0.00 C ATOM 293 O ARG A 18 -1.010 -13.511 4.965 1.00 0.00 O ATOM 294 CB ARG A 18 -1.684 -10.520 5.848 1.00 0.00 C ATOM 295 CG ARG A 18 -1.465 -10.720 7.349 1.00 0.00 C ATOM 296 CD ARG A 18 -1.576 -9.394 8.102 1.00 0.00 C ATOM 297 NE ARG A 18 -2.200 -9.614 9.426 1.00 0.00 N ATOM 298 CZ ARG A 18 -2.815 -8.650 10.143 1.00 0.00 C ATOM 299 NH1 ARG A 18 -2.896 -7.389 9.668 1.00 0.00 N ATOM 300 NH2 ARG A 18 -3.336 -8.959 11.316 1.00 0.00 N ATOM 0 H ARG A 18 -0.654 -9.440 3.839 1.00 0.00 H new ATOM 0 HA ARG A 18 0.270 -11.396 5.712 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.742 -9.455 5.624 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.637 -10.960 5.554 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.201 -11.425 7.736 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.482 -11.159 7.521 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.587 -8.953 8.226 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.170 -8.687 7.524 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.163 -10.553 9.822 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.491 -7.159 8.761 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.363 -6.666 10.216 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.270 -9.914 11.668 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.804 -8.242 11.871 1.00 0.00 H new ATOM 313 N LEU A 19 -1.555 -12.272 3.153 1.00 0.00 N ATOM 314 CA LEU A 19 -2.078 -13.401 2.401 1.00 0.00 C ATOM 315 C LEU A 19 -1.408 -13.447 1.027 1.00 0.00 C ATOM 316 O LEU A 19 -1.964 -14.000 0.079 1.00 0.00 O ATOM 317 CB LEU A 19 -3.605 -13.341 2.339 1.00 0.00 C ATOM 318 CG LEU A 19 -4.351 -14.436 3.105 1.00 0.00 C ATOM 319 CD1 LEU A 19 -3.974 -15.824 2.583 1.00 0.00 C ATOM 320 CD2 LEU A 19 -4.119 -14.307 4.612 1.00 0.00 C ATOM 0 H LEU A 19 -1.600 -11.377 2.666 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.839 -14.338 2.904 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.927 -12.373 2.723 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.908 -13.386 1.293 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.419 -14.306 2.932 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.518 -16.584 3.144 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.233 -15.898 1.527 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.902 -15.980 2.706 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.660 -15.097 5.132 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.054 -14.396 4.825 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.478 -13.336 4.954 1.00 0.00 H new ATOM 332 N VAL A 20 -0.223 -12.860 0.961 1.00 0.00 N ATOM 333 CA VAL A 20 0.529 -12.827 -0.282 1.00 0.00 C ATOM 334 C VAL A 20 0.463 -14.203 -0.948 1.00 0.00 C ATOM 335 O VAL A 20 -0.085 -14.341 -2.041 1.00 0.00 O ATOM 336 CB VAL A 20 1.962 -12.361 -0.015 1.00 0.00 C ATOM 337 CG1 VAL A 20 2.515 -12.991 1.265 1.00 0.00 C ATOM 338 CG2 VAL A 20 2.868 -12.661 -1.210 1.00 0.00 C ATOM 0 H VAL A 20 0.236 -12.403 1.749 1.00 0.00 H new ATOM 0 HA VAL A 20 0.091 -12.108 -0.974 1.00 0.00 H new ATOM 0 HB VAL A 20 1.941 -11.280 0.126 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.535 -12.643 1.431 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.891 -12.703 2.111 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.514 -14.077 1.166 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.880 -12.320 -0.994 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.879 -13.735 -1.398 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.491 -12.143 -2.092 1.00 0.00 H new