USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 166 N ILE A 10 0.110 -4.840 -0.744 1.00 0.00 N ATOM 167 CA ILE A 10 -1.144 -4.364 -1.397 1.00 0.00 C ATOM 168 C ILE A 10 -2.361 -5.056 -0.783 1.00 0.00 C ATOM 169 O ILE A 10 -3.491 -4.748 -1.105 1.00 0.00 O ATOM 170 CB ILE A 10 -0.999 -4.756 -2.864 1.00 0.00 C ATOM 171 CG1 ILE A 10 0.371 -4.308 -3.380 1.00 0.00 C ATOM 172 CG2 ILE A 10 -2.100 -4.082 -3.684 1.00 0.00 C ATOM 173 CD1 ILE A 10 0.448 -2.780 -3.371 1.00 0.00 C ATOM 0 HA ILE A 10 -1.290 -3.291 -1.269 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.086 -5.838 -2.961 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.161 -4.726 -2.755 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.531 -4.684 -4.390 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.996 -4.362 -4.732 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.075 -4.403 -3.317 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.015 -3.000 -3.588 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.424 -2.463 -3.739 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.332 -2.373 -4.014 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.307 -2.415 -2.354 1.00 0.00 H new ATOM 185 N GLY A 11 -2.140 -5.990 0.095 1.00 0.00 N ATOM 186 CA GLY A 11 -3.285 -6.704 0.726 1.00 0.00 C ATOM 187 C GLY A 11 -4.221 -5.692 1.375 1.00 0.00 C ATOM 188 O GLY A 11 -5.428 -5.834 1.352 1.00 0.00 O ATOM 0 H GLY A 11 -1.216 -6.292 0.405 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.823 -7.284 -0.024 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.920 -7.409 1.473 1.00 0.00 H new ATOM 192 N LYS A 12 -3.669 -4.673 1.952 1.00 0.00 N ATOM 193 CA LYS A 12 -4.512 -3.635 2.610 1.00 0.00 C ATOM 194 C LYS A 12 -4.961 -2.590 1.587 1.00 0.00 C ATOM 195 O LYS A 12 -5.879 -1.830 1.824 1.00 0.00 O ATOM 196 CB LYS A 12 -3.612 -3.005 3.673 1.00 0.00 C ATOM 197 CG LYS A 12 -3.912 -3.639 5.034 1.00 0.00 C ATOM 198 CD LYS A 12 -2.598 -3.981 5.738 1.00 0.00 C ATOM 199 CE LYS A 12 -2.517 -3.225 7.067 1.00 0.00 C ATOM 200 NZ LYS A 12 -1.476 -2.180 6.853 1.00 0.00 N ATOM 0 H LYS A 12 -2.664 -4.508 2.000 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.418 -4.055 3.047 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.564 -3.154 3.413 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.780 -1.929 3.716 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.497 -2.952 5.646 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.512 -4.540 4.903 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.537 -5.055 5.914 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.753 -3.713 5.103 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.477 -2.779 7.326 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.244 -3.892 7.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.363 -1.619 7.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.572 -2.635 6.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.766 -1.556 6.073 1.00 0.00 H new ATOM 214 N PHE A 13 -4.327 -2.550 0.446 1.00 0.00 N ATOM 215 CA PHE A 13 -4.727 -1.561 -0.593 1.00 0.00 C ATOM 216 C PHE A 13 -6.199 -1.739 -0.924 1.00 0.00 C ATOM 217 O PHE A 13 -6.978 -0.808 -0.914 1.00 0.00 O ATOM 218 CB PHE A 13 -3.866 -1.902 -1.807 1.00 0.00 C ATOM 219 CG PHE A 13 -3.768 -0.702 -2.719 1.00 0.00 C ATOM 220 CD1 PHE A 13 -2.860 0.322 -2.432 1.00 0.00 C ATOM 221 CD2 PHE A 13 -4.585 -0.616 -3.854 1.00 0.00 C ATOM 222 CE1 PHE A 13 -2.767 1.433 -3.278 1.00 0.00 C ATOM 223 CE2 PHE A 13 -4.493 0.496 -4.700 1.00 0.00 C ATOM 224 CZ PHE A 13 -3.584 1.520 -4.412 1.00 0.00 C ATOM 0 H PHE A 13 -3.550 -3.159 0.190 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.587 -0.530 -0.269 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.871 -2.207 -1.484 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.299 -2.745 -2.346 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.230 0.255 -1.557 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.286 -1.407 -4.076 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.065 2.223 -3.056 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.123 0.563 -5.574 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.512 2.378 -5.064 1.00 0.00 H new ATOM 234 N LEU A 14 -6.573 -2.942 -1.209 1.00 0.00 N ATOM 235 CA LEU A 14 -7.995 -3.230 -1.540 1.00 0.00 C ATOM 236 C LEU A 14 -8.899 -2.712 -0.426 1.00 0.00 C ATOM 237 O LEU A 14 -10.082 -2.510 -0.611 1.00 0.00 O ATOM 238 CB LEU A 14 -8.083 -4.752 -1.645 1.00 0.00 C ATOM 239 CG LEU A 14 -7.992 -5.171 -3.113 1.00 0.00 C ATOM 240 CD1 LEU A 14 -7.757 -6.680 -3.197 1.00 0.00 C ATOM 241 CD2 LEU A 14 -9.300 -4.821 -3.826 1.00 0.00 C ATOM 0 H LEU A 14 -5.953 -3.752 -1.229 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.314 -2.747 -2.463 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.277 -5.213 -1.074 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.021 -5.103 -1.214 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.165 -4.645 -3.590 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.692 -6.980 -4.243 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.827 -6.932 -2.688 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.585 -7.204 -2.720 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.235 -5.120 -4.872 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.127 -5.347 -3.349 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.471 -3.746 -3.765 1.00 0.00 H new ATOM 253 N HIS A 15 -8.346 -2.489 0.728 1.00 0.00 N ATOM 254 CA HIS A 15 -9.165 -1.975 1.856 1.00 0.00 C ATOM 255 C HIS A 15 -9.289 -0.464 1.755 1.00 0.00 C ATOM 256 O HIS A 15 -10.370 0.090 1.787 1.00 0.00 O ATOM 257 CB HIS A 15 -8.397 -2.371 3.115 1.00 0.00 C ATOM 258 CG HIS A 15 -9.362 -2.582 4.251 1.00 0.00 C ATOM 259 ND1 HIS A 15 -9.563 -1.629 5.239 1.00 0.00 N ATOM 260 CD2 HIS A 15 -10.187 -3.631 4.570 1.00 0.00 C ATOM 261 CE1 HIS A 15 -10.478 -2.121 6.096 1.00 0.00 C ATOM 262 NE2 HIS A 15 -10.891 -3.338 5.735 1.00 0.00 N ATOM 0 H HIS A 15 -7.360 -2.640 0.940 1.00 0.00 H new ATOM 0 HA HIS A 15 -10.177 -2.380 1.857 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.828 -3.283 2.934 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -7.679 -1.593 3.375 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -10.277 -4.546 4.003 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.834 -1.595 6.969 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.575 -3.927 6.210 1.00 0.00 H new ATOM 270 N SER A 16 -8.190 0.204 1.621 1.00 0.00 N ATOM 271 CA SER A 16 -8.236 1.687 1.503 1.00 0.00 C ATOM 272 C SER A 16 -8.925 2.069 0.198 1.00 0.00 C ATOM 273 O SER A 16 -9.465 3.148 0.052 1.00 0.00 O ATOM 274 CB SER A 16 -6.778 2.141 1.509 1.00 0.00 C ATOM 275 OG SER A 16 -6.138 1.648 2.678 1.00 0.00 O ATOM 0 H SER A 16 -7.257 -0.207 1.587 1.00 0.00 H new ATOM 0 HA SER A 16 -8.795 2.157 2.312 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.267 1.774 0.619 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.724 3.229 1.482 1.00 0.00 H new ATOM 0 HG SER A 16 -5.201 1.936 2.684 1.00 0.00 H new ATOM 281 N ALA A 17 -8.928 1.173 -0.741 1.00 0.00 N ATOM 282 CA ALA A 17 -9.601 1.457 -2.034 1.00 0.00 C ATOM 283 C ALA A 17 -11.099 1.284 -1.854 1.00 0.00 C ATOM 284 O ALA A 17 -11.896 2.032 -2.385 1.00 0.00 O ATOM 285 CB ALA A 17 -9.043 0.430 -3.017 1.00 0.00 C ATOM 0 H ALA A 17 -8.493 0.253 -0.670 1.00 0.00 H new ATOM 0 HA ALA A 17 -9.427 2.471 -2.393 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.497 0.580 -3.997 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.963 0.551 -3.095 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.271 -0.575 -2.662 1.00 0.00 H new ATOM 291 N LYS A 18 -11.482 0.321 -1.075 1.00 0.00 N ATOM 292 CA LYS A 18 -12.931 0.119 -0.820 1.00 0.00 C ATOM 293 C LYS A 18 -13.416 1.228 0.110 1.00 0.00 C ATOM 294 O LYS A 18 -14.599 1.408 0.325 1.00 0.00 O ATOM 295 CB LYS A 18 -13.052 -1.254 -0.156 1.00 0.00 C ATOM 296 CG LYS A 18 -13.837 -2.190 -1.078 1.00 0.00 C ATOM 297 CD LYS A 18 -14.588 -3.231 -0.244 1.00 0.00 C ATOM 298 CE LYS A 18 -15.927 -3.552 -0.915 1.00 0.00 C ATOM 299 NZ LYS A 18 -15.805 -4.969 -1.358 1.00 0.00 N ATOM 0 H LYS A 18 -10.859 -0.335 -0.604 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.534 0.155 -1.727 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.062 -1.665 0.041 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.557 -1.163 0.806 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -14.542 -1.616 -1.680 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.158 -2.687 -1.770 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.990 -4.137 -0.149 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -14.756 -2.853 0.764 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -16.757 -3.426 -0.220 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -16.114 -2.889 -1.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -16.685 -5.263 -1.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.011 -5.057 -2.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.634 -5.577 -0.532 1.00 0.00 H new ATOM 313 N LYS A 19 -12.497 1.986 0.647 1.00 0.00 N ATOM 314 CA LYS A 19 -12.880 3.106 1.546 1.00 0.00 C ATOM 315 C LYS A 19 -13.271 4.309 0.700 1.00 0.00 C ATOM 316 O LYS A 19 -14.045 5.154 1.105 1.00 0.00 O ATOM 317 CB LYS A 19 -11.620 3.408 2.356 1.00 0.00 C ATOM 318 CG LYS A 19 -11.945 3.369 3.849 1.00 0.00 C ATOM 319 CD LYS A 19 -12.986 4.440 4.173 1.00 0.00 C ATOM 320 CE LYS A 19 -12.336 5.550 5.002 1.00 0.00 C ATOM 321 NZ LYS A 19 -13.469 6.405 5.454 1.00 0.00 N ATOM 0 H LYS A 19 -11.494 1.874 0.499 1.00 0.00 H new ATOM 0 HA LYS A 19 -13.725 2.866 2.192 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.844 2.679 2.124 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.228 4.388 2.085 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -12.323 2.384 4.124 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.040 3.538 4.433 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.397 4.853 3.252 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.817 4.000 4.724 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.788 5.140 5.850 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.623 6.121 4.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.103 7.190 6.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.968 6.787 4.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.128 5.836 6.023 1.00 0.00 H new ATOM 335 N PHE A 20 -12.737 4.380 -0.481 1.00 0.00 N ATOM 336 CA PHE A 20 -13.064 5.516 -1.383 1.00 0.00 C ATOM 337 C PHE A 20 -13.766 4.999 -2.642 1.00 0.00 C ATOM 338 O PHE A 20 -13.537 3.885 -3.069 1.00 0.00 O ATOM 339 CB PHE A 20 -11.713 6.138 -1.732 1.00 0.00 C ATOM 340 CG PHE A 20 -11.919 7.547 -2.223 1.00 0.00 C ATOM 341 CD1 PHE A 20 -12.200 8.573 -1.313 1.00 0.00 C ATOM 342 CD2 PHE A 20 -11.828 7.828 -3.590 1.00 0.00 C ATOM 343 CE1 PHE A 20 -12.389 9.883 -1.773 1.00 0.00 C ATOM 344 CE2 PHE A 20 -12.015 9.137 -4.051 1.00 0.00 C ATOM 345 CZ PHE A 20 -12.296 10.164 -3.142 1.00 0.00 C ATOM 0 H PHE A 20 -12.084 3.697 -0.865 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.736 6.239 -0.921 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -11.064 6.138 -0.856 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -11.215 5.544 -2.498 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -12.271 8.355 -0.258 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -11.613 7.035 -4.291 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -12.606 10.676 -1.072 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -11.943 9.354 -5.106 1.00 0.00 H new ATOM 0 HZ PHE A 20 -12.441 11.174 -3.497 1.00 0.00 H new