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=-0.00435 X(o=-0.0043,f=-0.0043) 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= -0.0601 X(o=-0.06,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 144 N ILE A 9 -2.880 2.893 4.019 1.00 0.00 N ATOM 145 CA ILE A 9 -2.255 2.087 2.983 1.00 0.00 C ATOM 146 C ILE A 9 -1.250 1.130 3.625 1.00 0.00 C ATOM 147 O ILE A 9 -0.712 0.249 2.956 1.00 0.00 O ATOM 148 CB ILE A 9 -1.648 2.983 1.902 1.00 0.00 C ATOM 149 CG1 ILE A 9 -2.722 3.473 0.928 1.00 0.00 C ATOM 150 CG2 ILE A 9 -0.503 2.271 1.180 1.00 0.00 C ATOM 151 CD1 ILE A 9 -3.424 2.296 0.248 1.00 0.00 C ATOM 0 HA ILE A 9 -2.999 1.474 2.475 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.226 3.864 2.386 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.454 4.078 1.463 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.268 4.115 0.173 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.089 2.930 0.417 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.276 2.013 1.898 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.879 1.362 0.710 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.182 2.672 -0.439 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.693 1.707 -0.306 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.898 1.669 1.003 1.00 0.00 H new ATOM 163 N VAL A 10 -1.026 1.334 4.914 1.00 0.00 N ATOM 164 CA VAL A 10 -0.095 0.499 5.654 1.00 0.00 C ATOM 165 C VAL A 10 -0.783 -0.813 6.033 1.00 0.00 C ATOM 166 O VAL A 10 -0.216 -1.890 5.855 1.00 0.00 O ATOM 167 CB VAL A 10 0.444 1.263 6.866 1.00 0.00 C ATOM 168 CG1 VAL A 10 0.922 0.298 7.953 1.00 0.00 C ATOM 169 CG2 VAL A 10 1.562 2.224 6.455 1.00 0.00 C ATOM 0 H VAL A 10 -1.473 2.066 5.466 1.00 0.00 H new ATOM 0 HA VAL A 10 0.766 0.247 5.035 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.372 1.856 7.279 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.300 0.866 8.803 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.090 -0.328 8.276 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.717 -0.333 7.556 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.927 2.754 7.334 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.379 1.660 6.005 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.176 2.943 5.732 1.00 0.00 H new ATOM 179 N HIS A 11 -1.997 -0.681 6.549 1.00 0.00 N ATOM 180 CA HIS A 11 -2.769 -1.843 6.955 1.00 0.00 C ATOM 181 C HIS A 11 -3.157 -2.658 5.720 1.00 0.00 C ATOM 182 O HIS A 11 -3.270 -3.881 5.789 1.00 0.00 O ATOM 183 CB HIS A 11 -3.978 -1.426 7.794 1.00 0.00 C ATOM 184 CG HIS A 11 -3.638 -0.521 8.953 1.00 0.00 C ATOM 185 ND1 HIS A 11 -2.704 -0.856 9.918 1.00 0.00 N ATOM 186 CD2 HIS A 11 -4.116 0.711 9.293 1.00 0.00 C ATOM 187 CE1 HIS A 11 -2.631 0.136 10.793 1.00 0.00 C ATOM 188 NE2 HIS A 11 -3.508 1.106 10.404 1.00 0.00 N ATOM 0 H HIS A 11 -2.465 0.214 6.695 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.161 -2.483 7.594 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.697 -0.920 7.150 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.468 -2.321 8.177 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.863 1.270 8.749 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.990 0.171 11.662 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.670 1.989 10.888 1.00 0.00 H new ATOM 196 N VAL A 12 -3.349 -1.948 4.618 1.00 0.00 N ATOM 197 CA VAL A 12 -3.722 -2.590 3.368 1.00 0.00 C ATOM 198 C VAL A 12 -2.536 -3.401 2.844 1.00 0.00 C ATOM 199 O VAL A 12 -2.599 -4.628 2.777 1.00 0.00 O ATOM 200 CB VAL A 12 -4.219 -1.542 2.370 1.00 0.00 C ATOM 201 CG1 VAL A 12 -4.944 -2.205 1.197 1.00 0.00 C ATOM 202 CG2 VAL A 12 -5.114 -0.510 3.058 1.00 0.00 C ATOM 0 H VAL A 12 -3.253 -0.934 4.564 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.547 -3.285 3.526 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.350 -1.017 1.973 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.288 -1.439 0.502 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.261 -2.882 0.683 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.800 -2.767 1.569 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.453 0.223 2.326 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.977 -1.011 3.496 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.550 -0.005 3.843 1.00 0.00 H new ATOM 212 N GLY A 13 -1.482 -2.684 2.484 1.00 0.00 N ATOM 213 CA GLY A 13 -0.283 -3.322 1.967 1.00 0.00 C ATOM 214 C GLY A 13 0.121 -4.515 2.835 1.00 0.00 C ATOM 215 O GLY A 13 0.559 -5.543 2.318 1.00 0.00 O ATOM 0 H GLY A 13 -1.433 -1.667 2.540 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.456 -3.655 0.944 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.532 -2.599 1.934 1.00 0.00 H new ATOM 219 N LYS A 14 -0.042 -4.340 4.138 1.00 0.00 N ATOM 220 CA LYS A 14 0.300 -5.390 5.083 1.00 0.00 C ATOM 221 C LYS A 14 -0.678 -6.555 4.921 1.00 0.00 C ATOM 222 O LYS A 14 -0.292 -7.716 5.042 1.00 0.00 O ATOM 223 CB LYS A 14 0.362 -4.831 6.505 1.00 0.00 C ATOM 224 CG LYS A 14 1.784 -4.394 6.862 1.00 0.00 C ATOM 225 CD LYS A 14 1.844 -2.887 7.121 1.00 0.00 C ATOM 226 CE LYS A 14 3.048 -2.529 7.995 1.00 0.00 C ATOM 227 NZ LYS A 14 4.310 -2.734 7.250 1.00 0.00 N ATOM 0 H LYS A 14 -0.406 -3.487 4.562 1.00 0.00 H new ATOM 0 HA LYS A 14 1.296 -5.780 4.875 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.316 -3.983 6.596 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.022 -5.588 7.212 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.123 -4.933 7.747 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.463 -4.655 6.050 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.907 -2.354 6.173 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.926 -2.561 7.610 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.974 -1.491 8.318 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.047 -3.144 8.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.116 -2.486 7.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.386 -3.731 6.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.316 -2.129 6.404 1.00 0.00 H new ATOM 240 N THR A 15 -1.927 -6.203 4.648 1.00 0.00 N ATOM 241 CA THR A 15 -2.963 -7.205 4.469 1.00 0.00 C ATOM 242 C THR A 15 -2.596 -8.155 3.328 1.00 0.00 C ATOM 243 O THR A 15 -2.482 -9.363 3.533 1.00 0.00 O ATOM 244 CB THR A 15 -4.291 -6.476 4.248 1.00 0.00 C ATOM 245 OG1 THR A 15 -5.229 -7.222 5.020 1.00 0.00 O ATOM 246 CG2 THR A 15 -4.800 -6.610 2.812 1.00 0.00 C ATOM 0 H THR A 15 -2.244 -5.239 4.547 1.00 0.00 H new ATOM 0 HA THR A 15 -3.062 -7.834 5.354 1.00 0.00 H new ATOM 0 HB THR A 15 -4.171 -5.421 4.494 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.118 -6.817 4.936 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.744 -6.075 2.709 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.067 -6.187 2.125 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.952 -7.663 2.577 1.00 0.00 H new ATOM 254 N ILE A 16 -2.419 -7.575 2.151 1.00 0.00 N ATOM 255 CA ILE A 16 -2.066 -8.355 0.977 1.00 0.00 C ATOM 256 C ILE A 16 -0.869 -9.251 1.306 1.00 0.00 C ATOM 257 O ILE A 16 -0.944 -10.470 1.162 1.00 0.00 O ATOM 258 CB ILE A 16 -1.835 -7.438 -0.227 1.00 0.00 C ATOM 259 CG1 ILE A 16 -2.936 -6.382 -0.330 1.00 0.00 C ATOM 260 CG2 ILE A 16 -1.695 -8.251 -1.516 1.00 0.00 C ATOM 261 CD1 ILE A 16 -2.459 -5.036 0.218 1.00 0.00 C ATOM 0 H ILE A 16 -2.513 -6.573 1.985 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.889 -9.012 0.695 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.894 -6.908 -0.078 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.239 -6.268 -1.371 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.815 -6.713 0.223 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.532 -7.576 -2.356 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.848 -8.931 -1.427 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.606 -8.826 -1.684 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.262 -4.303 0.133 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.180 -5.148 1.266 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.595 -4.696 -0.353 1.00 0.00 H new ATOM 273 N HIS A 17 0.206 -8.611 1.743 1.00 0.00 N ATOM 274 CA HIS A 17 1.415 -9.334 2.095 1.00 0.00 C ATOM 275 C HIS A 17 1.095 -10.384 3.160 1.00 0.00 C ATOM 276 O HIS A 17 1.868 -11.318 3.369 1.00 0.00 O ATOM 277 CB HIS A 17 2.521 -8.368 2.528 1.00 0.00 C ATOM 278 CG HIS A 17 2.867 -7.327 1.490 1.00 0.00 C ATOM 279 ND1 HIS A 17 3.396 -6.090 1.816 1.00 0.00 N ATOM 280 CD2 HIS A 17 2.757 -7.353 0.131 1.00 0.00 C ATOM 281 CE1 HIS A 17 3.590 -5.409 0.696 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.193 -6.193 -0.347 1.00 0.00 N ATOM 0 H HIS A 17 0.264 -7.600 1.861 1.00 0.00 H new ATOM 0 HA HIS A 17 1.795 -9.860 1.219 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.212 -7.864 3.444 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.417 -8.941 2.766 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.380 -8.177 -0.457 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.992 -4.409 0.622 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.226 -5.931 -1.332 1.00 0.00 H new ATOM 290 N ARG A 18 -0.046 -10.196 3.806 1.00 0.00 N ATOM 291 CA ARG A 18 -0.478 -11.114 4.846 1.00 0.00 C ATOM 292 C ARG A 18 -1.171 -12.329 4.225 1.00 0.00 C ATOM 293 O ARG A 18 -1.192 -13.407 4.819 1.00 0.00 O ATOM 294 CB ARG A 18 -1.439 -10.431 5.821 1.00 0.00 C ATOM 295 CG ARG A 18 -0.901 -10.486 7.251 1.00 0.00 C ATOM 296 CD ARG A 18 -1.221 -9.195 8.008 1.00 0.00 C ATOM 297 NE ARG A 18 0.006 -8.662 8.640 1.00 0.00 N ATOM 298 CZ ARG A 18 0.588 -9.195 9.735 1.00 0.00 C ATOM 299 NH1 ARG A 18 0.059 -10.286 10.328 1.00 0.00 N ATOM 300 NH2 ARG A 18 1.683 -8.636 10.215 1.00 0.00 N ATOM 0 H ARG A 18 -0.685 -9.421 3.629 1.00 0.00 H new ATOM 0 HA ARG A 18 0.408 -11.435 5.394 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.587 -9.393 5.524 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.414 -10.917 5.777 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.337 -11.336 7.775 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.178 -10.643 7.232 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.638 -8.456 7.324 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.978 -9.388 8.769 1.00 0.00 H new ATOM 0 HE ARG A 18 0.440 -7.839 8.221 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.786 -10.713 9.949 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.504 -10.683 11.155 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.077 -7.813 9.759 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.135 -9.027 11.042 1.00 0.00 H new ATOM 313 N LEU A 19 -1.719 -12.116 3.038 1.00 0.00 N ATOM 314 CA LEU A 19 -2.410 -13.179 2.331 1.00 0.00 C ATOM 315 C LEU A 19 -1.658 -13.500 1.038 1.00 0.00 C ATOM 316 O LEU A 19 -2.120 -14.302 0.228 1.00 0.00 O ATOM 317 CB LEU A 19 -3.879 -12.812 2.112 1.00 0.00 C ATOM 318 CG LEU A 19 -4.895 -13.566 2.974 1.00 0.00 C ATOM 319 CD1 LEU A 19 -5.939 -12.610 3.554 1.00 0.00 C ATOM 320 CD2 LEU A 19 -5.538 -14.710 2.186 1.00 0.00 C ATOM 0 H LEU A 19 -1.698 -11.222 2.548 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.419 -14.090 2.930 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.997 -11.744 2.296 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.123 -12.984 1.064 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.366 -14.012 3.816 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.648 -13.171 4.162 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.443 -11.862 4.173 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.470 -12.115 2.741 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.256 -15.230 2.820 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.051 -14.307 1.313 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.766 -15.409 1.863 1.00 0.00 H new ATOM 332 N VAL A 20 -0.510 -12.855 0.883 1.00 0.00 N ATOM 333 CA VAL A 20 0.311 -13.060 -0.298 1.00 0.00 C ATOM 334 C VAL A 20 0.535 -14.559 -0.502 1.00 0.00 C ATOM 335 O VAL A 20 0.228 -15.098 -1.565 1.00 0.00 O ATOM 336 CB VAL A 20 1.616 -12.272 -0.171 1.00 0.00 C ATOM 337 CG1 VAL A 20 2.339 -12.614 1.133 1.00 0.00 C ATOM 338 CG2 VAL A 20 2.521 -12.513 -1.381 1.00 0.00 C ATOM 0 H VAL A 20 -0.130 -12.190 1.556 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.195 -12.683 -1.186 1.00 0.00 H new ATOM 0 HB VAL A 20 1.366 -11.211 -0.146 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.263 -12.040 1.198 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.698 -12.367 1.980 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.571 -13.679 1.152 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.442 -11.941 -1.266 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.759 -13.574 -1.452 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.008 -12.195 -2.288 1.00 0.00 H new