USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 88 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 Set 1.1: A 15 HIS : no HD1:sc= -0.323 X(o=-0.64,f=-1) USER MOD Set 1.2: A 18 LYS NZ :NH3+ -146:sc= -0.313 (180deg=-1.88!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -154:sc= -0.0855 (180deg=-0.709) USER MOD ----------------------------------------------------------------- ATOM 199 N GLY A 11 1.263 1.099 1.944 1.00 0.00 N ATOM 200 CA GLY A 11 2.194 1.627 2.984 1.00 0.00 C ATOM 201 C GLY A 11 3.390 0.691 3.108 1.00 0.00 C ATOM 202 O GLY A 11 4.526 1.077 2.924 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.528 2.629 2.715 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.680 1.708 3.942 1.00 0.00 H new ATOM 206 N LYS A 12 3.132 -0.542 3.408 1.00 0.00 N ATOM 207 CA LYS A 12 4.238 -1.537 3.536 1.00 0.00 C ATOM 208 C LYS A 12 4.811 -1.852 2.151 1.00 0.00 C ATOM 209 O LYS A 12 5.864 -2.442 2.013 1.00 0.00 O ATOM 210 CB LYS A 12 3.579 -2.776 4.136 1.00 0.00 C ATOM 211 CG LYS A 12 2.604 -3.368 3.116 1.00 0.00 C ATOM 212 CD LYS A 12 1.951 -4.621 3.698 1.00 0.00 C ATOM 213 CE LYS A 12 1.353 -5.455 2.563 1.00 0.00 C ATOM 214 NZ LYS A 12 1.029 -6.767 3.183 1.00 0.00 N ATOM 0 H LYS A 12 2.197 -0.914 3.573 1.00 0.00 H new ATOM 0 HA LYS A 12 5.061 -1.175 4.152 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.337 -3.513 4.403 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.051 -2.514 5.053 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.840 -2.634 2.859 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.131 -3.615 2.195 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.688 -5.208 4.246 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.173 -4.343 4.409 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.462 -4.981 2.152 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.061 -5.570 1.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.614 -7.396 2.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.898 -7.197 3.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.349 -6.627 3.957 1.00 0.00 H new ATOM 228 N PHE A 13 4.108 -1.458 1.134 1.00 0.00 N ATOM 229 CA PHE A 13 4.562 -1.707 -0.265 1.00 0.00 C ATOM 230 C PHE A 13 5.731 -0.795 -0.599 1.00 0.00 C ATOM 231 O PHE A 13 6.700 -1.188 -1.219 1.00 0.00 O ATOM 232 CB PHE A 13 3.340 -1.335 -1.101 1.00 0.00 C ATOM 233 CG PHE A 13 3.388 -1.999 -2.454 1.00 0.00 C ATOM 234 CD1 PHE A 13 2.885 -3.295 -2.616 1.00 0.00 C ATOM 235 CD2 PHE A 13 3.930 -1.314 -3.546 1.00 0.00 C ATOM 236 CE1 PHE A 13 2.928 -3.909 -3.875 1.00 0.00 C ATOM 237 CE2 PHE A 13 3.975 -1.927 -4.805 1.00 0.00 C ATOM 238 CZ PHE A 13 3.475 -3.226 -4.970 1.00 0.00 C ATOM 0 H PHE A 13 3.219 -0.963 1.210 1.00 0.00 H new ATOM 0 HA PHE A 13 4.901 -2.728 -0.437 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.432 -1.634 -0.577 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.295 -0.253 -1.224 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.464 -3.821 -1.772 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.314 -0.313 -3.419 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.540 -4.909 -4.002 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.395 -1.399 -5.648 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.511 -3.700 -5.940 1.00 0.00 H new ATOM 248 N LEU A 14 5.629 0.425 -0.190 1.00 0.00 N ATOM 249 CA LEU A 14 6.712 1.410 -0.469 1.00 0.00 C ATOM 250 C LEU A 14 7.975 1.062 0.314 1.00 0.00 C ATOM 251 O LEU A 14 9.048 1.554 0.030 1.00 0.00 O ATOM 252 CB LEU A 14 6.161 2.760 -0.017 1.00 0.00 C ATOM 253 CG LEU A 14 6.679 3.852 -0.953 1.00 0.00 C ATOM 254 CD1 LEU A 14 6.164 3.589 -2.368 1.00 0.00 C ATOM 255 CD2 LEU A 14 6.183 5.218 -0.474 1.00 0.00 C ATOM 0 H LEU A 14 4.835 0.795 0.333 1.00 0.00 H new ATOM 0 HA LEU A 14 6.987 1.415 -1.524 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.071 2.743 -0.026 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.468 2.967 1.008 1.00 0.00 H new ATOM 0 HG LEU A 14 7.769 3.845 -0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.531 4.366 -3.039 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.519 2.617 -2.710 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.074 3.597 -2.366 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.554 5.995 -1.143 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.093 5.230 -0.473 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.548 5.404 0.536 1.00 0.00 H new ATOM 267 N HIS A 15 7.861 0.214 1.292 1.00 0.00 N ATOM 268 CA HIS A 15 9.069 -0.163 2.080 1.00 0.00 C ATOM 269 C HIS A 15 10.162 -0.630 1.128 1.00 0.00 C ATOM 270 O HIS A 15 11.337 -0.596 1.436 1.00 0.00 O ATOM 271 CB HIS A 15 8.621 -1.298 3.000 1.00 0.00 C ATOM 272 CG HIS A 15 8.611 -0.811 4.423 1.00 0.00 C ATOM 273 ND1 HIS A 15 9.625 -0.020 4.939 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.717 -0.993 5.449 1.00 0.00 C ATOM 275 CE1 HIS A 15 9.320 0.242 6.222 1.00 0.00 C ATOM 276 NE2 HIS A 15 8.168 -0.327 6.585 1.00 0.00 N ATOM 0 H HIS A 15 6.991 -0.234 1.581 1.00 0.00 H new ATOM 0 HA HIS A 15 9.472 0.669 2.657 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.627 -1.642 2.714 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.294 -2.150 2.900 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.803 -1.565 5.385 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.933 0.841 6.880 1.00 0.00 H new ATOM 0 HE2 HIS A 15 7.716 -0.283 7.498 1.00 0.00 H new ATOM 284 N SER A 16 9.772 -1.047 -0.039 1.00 0.00 N ATOM 285 CA SER A 16 10.769 -1.501 -1.048 1.00 0.00 C ATOM 286 C SER A 16 11.394 -0.282 -1.711 1.00 0.00 C ATOM 287 O SER A 16 12.525 -0.301 -2.154 1.00 0.00 O ATOM 288 CB SER A 16 9.968 -2.310 -2.065 1.00 0.00 C ATOM 289 OG SER A 16 10.811 -2.666 -3.152 1.00 0.00 O ATOM 0 H SER A 16 8.799 -1.094 -0.342 1.00 0.00 H new ATOM 0 HA SER A 16 11.574 -2.093 -0.612 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.563 -3.206 -1.596 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.120 -1.727 -2.424 1.00 0.00 H new ATOM 0 HG SER A 16 10.299 -3.187 -3.806 1.00 0.00 H new ATOM 295 N ALA A 17 10.655 0.780 -1.767 1.00 0.00 N ATOM 296 CA ALA A 17 11.175 2.027 -2.387 1.00 0.00 C ATOM 297 C ALA A 17 12.207 2.674 -1.462 1.00 0.00 C ATOM 298 O ALA A 17 12.891 3.606 -1.832 1.00 0.00 O ATOM 299 CB ALA A 17 9.951 2.928 -2.552 1.00 0.00 C ATOM 0 H ALA A 17 9.703 0.842 -1.407 1.00 0.00 H new ATOM 0 HA ALA A 17 11.671 1.846 -3.340 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.253 3.872 -3.005 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.220 2.435 -3.193 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.506 3.120 -1.576 1.00 0.00 H new ATOM 305 N LYS A 18 12.331 2.172 -0.265 1.00 0.00 N ATOM 306 CA LYS A 18 13.330 2.745 0.683 1.00 0.00 C ATOM 307 C LYS A 18 14.734 2.391 0.213 1.00 0.00 C ATOM 308 O LYS A 18 15.696 3.084 0.480 1.00 0.00 O ATOM 309 CB LYS A 18 13.035 2.085 2.029 1.00 0.00 C ATOM 310 CG LYS A 18 12.820 3.167 3.089 1.00 0.00 C ATOM 311 CD LYS A 18 13.796 2.955 4.247 1.00 0.00 C ATOM 312 CE LYS A 18 13.272 1.843 5.156 1.00 0.00 C ATOM 313 NZ LYS A 18 11.990 2.367 5.703 1.00 0.00 N ATOM 0 H LYS A 18 11.785 1.391 0.099 1.00 0.00 H new ATOM 0 HA LYS A 18 13.268 3.831 0.749 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.149 1.455 1.951 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.862 1.437 2.318 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.969 4.154 2.651 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.794 3.133 3.455 1.00 0.00 H new ATOM 0 HD2 LYS A 18 14.781 2.692 3.863 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.911 3.879 4.814 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.116 0.919 4.600 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.980 1.619 5.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.860 2.020 6.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.013 3.407 5.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.200 2.041 5.110 1.00 0.00 H new ATOM 327 N LYS A 19 14.843 1.313 -0.496 1.00 0.00 N ATOM 328 CA LYS A 19 16.168 0.879 -1.014 1.00 0.00 C ATOM 329 C LYS A 19 16.543 1.721 -2.237 1.00 0.00 C ATOM 330 O LYS A 19 17.649 1.664 -2.733 1.00 0.00 O ATOM 331 CB LYS A 19 15.969 -0.593 -1.386 1.00 0.00 C ATOM 332 CG LYS A 19 17.005 -1.016 -2.425 1.00 0.00 C ATOM 333 CD LYS A 19 18.410 -0.904 -1.825 1.00 0.00 C ATOM 334 CE LYS A 19 18.542 -1.865 -0.639 1.00 0.00 C ATOM 335 NZ LYS A 19 18.624 -0.987 0.561 1.00 0.00 N ATOM 0 H LYS A 19 14.064 0.703 -0.744 1.00 0.00 H new ATOM 0 HA LYS A 19 16.975 1.004 -0.293 1.00 0.00 H new ATOM 0 HB2 LYS A 19 16.059 -1.216 -0.496 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.964 -0.744 -1.781 1.00 0.00 H new ATOM 0 HG2 LYS A 19 16.816 -2.041 -2.745 1.00 0.00 H new ATOM 0 HG3 LYS A 19 16.925 -0.385 -3.310 1.00 0.00 H new ATOM 0 HD2 LYS A 19 19.159 -1.139 -2.581 1.00 0.00 H new ATOM 0 HD3 LYS A 19 18.596 0.119 -1.499 1.00 0.00 H new ATOM 0 HE2 LYS A 19 17.686 -2.537 -0.579 1.00 0.00 H new ATOM 0 HE3 LYS A 19 19.431 -2.489 -0.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 19.137 -1.482 1.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 19.128 -0.111 0.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 17.664 -0.754 0.887 1.00 0.00 H new ATOM 349 N PHE A 20 15.622 2.507 -2.716 1.00 0.00 N ATOM 350 CA PHE A 20 15.904 3.365 -3.898 1.00 0.00 C ATOM 351 C PHE A 20 15.696 4.839 -3.534 1.00 0.00 C ATOM 352 O PHE A 20 15.558 5.683 -4.398 1.00 0.00 O ATOM 353 CB PHE A 20 14.896 2.912 -4.955 1.00 0.00 C ATOM 354 CG PHE A 20 15.090 1.437 -5.220 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.383 0.921 -5.377 1.00 0.00 C ATOM 356 CD2 PHE A 20 13.982 0.586 -5.309 1.00 0.00 C ATOM 357 CE1 PHE A 20 16.567 -0.444 -5.622 1.00 0.00 C ATOM 358 CE2 PHE A 20 14.166 -0.781 -5.553 1.00 0.00 C ATOM 359 CZ PHE A 20 15.459 -1.295 -5.711 1.00 0.00 C ATOM 0 H PHE A 20 14.679 2.592 -2.337 1.00 0.00 H new ATOM 0 HA PHE A 20 16.930 3.272 -4.253 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.879 3.102 -4.611 1.00 0.00 H new ATOM 0 HB3 PHE A 20 15.033 3.481 -5.875 1.00 0.00 H new ATOM 0 HD1 PHE A 20 17.238 1.577 -5.309 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.985 0.984 -5.189 1.00 0.00 H new ATOM 0 HE1 PHE A 20 17.564 -0.841 -5.742 1.00 0.00 H new ATOM 0 HE2 PHE A 20 13.311 -1.438 -5.619 1.00 0.00 H new ATOM 0 HZ PHE A 20 15.601 -2.348 -5.902 1.00 0.00 H new