USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 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 Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.433 X(o=-0.43,f=-0.81!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 150:sc= -0.0466 (180deg=-0.558) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 199 N GLY A 11 1.545 0.981 2.721 1.00 0.00 N ATOM 200 CA GLY A 11 2.779 1.569 3.313 1.00 0.00 C ATOM 201 C GLY A 11 3.924 0.570 3.201 1.00 0.00 C ATOM 202 O GLY A 11 5.045 0.918 2.886 1.00 0.00 O ATOM 0 HA2 GLY A 11 3.038 2.494 2.797 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.607 1.825 4.358 1.00 0.00 H new ATOM 206 N LYS A 12 3.642 -0.665 3.454 1.00 0.00 N ATOM 207 CA LYS A 12 4.701 -1.713 3.364 1.00 0.00 C ATOM 208 C LYS A 12 5.131 -1.897 1.908 1.00 0.00 C ATOM 209 O LYS A 12 6.250 -2.266 1.612 1.00 0.00 O ATOM 210 CB LYS A 12 4.053 -2.992 3.910 1.00 0.00 C ATOM 211 CG LYS A 12 3.212 -3.660 2.814 1.00 0.00 C ATOM 212 CD LYS A 12 2.582 -4.945 3.353 1.00 0.00 C ATOM 213 CE LYS A 12 1.819 -5.646 2.226 1.00 0.00 C ATOM 214 NZ LYS A 12 0.934 -6.629 2.908 1.00 0.00 N ATOM 0 H LYS A 12 2.719 -1.006 3.722 1.00 0.00 H new ATOM 0 HA LYS A 12 5.596 -1.448 3.928 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.823 -3.680 4.260 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.425 -2.754 4.768 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.433 -2.977 2.474 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.837 -3.886 1.950 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.355 -5.604 3.749 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.906 -4.715 4.177 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.238 -4.933 1.641 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.502 -6.143 1.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.379 -7.148 2.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.514 -7.299 3.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.289 -6.127 3.552 1.00 0.00 H new ATOM 228 N PHE A 13 4.239 -1.636 1.006 1.00 0.00 N ATOM 229 CA PHE A 13 4.561 -1.783 -0.442 1.00 0.00 C ATOM 230 C PHE A 13 5.659 -0.805 -0.830 1.00 0.00 C ATOM 231 O PHE A 13 6.645 -1.154 -1.447 1.00 0.00 O ATOM 232 CB PHE A 13 3.262 -1.431 -1.167 1.00 0.00 C ATOM 233 CG PHE A 13 3.236 -2.065 -2.543 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.402 -2.612 -3.097 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.039 -2.096 -3.268 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.368 -3.187 -4.373 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.006 -2.672 -4.543 1.00 0.00 C ATOM 238 CZ PHE A 13 3.170 -3.218 -5.096 1.00 0.00 C ATOM 0 H PHE A 13 3.289 -1.323 1.206 1.00 0.00 H new ATOM 0 HA PHE A 13 4.915 -2.783 -0.691 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.408 -1.776 -0.584 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.170 -0.349 -1.257 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.327 -2.590 -2.539 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.140 -1.675 -2.843 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.267 -3.607 -4.800 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.081 -2.695 -5.101 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.144 -3.663 -6.080 1.00 0.00 H new ATOM 248 N LEU A 14 5.475 0.421 -0.470 1.00 0.00 N ATOM 249 CA LEU A 14 6.481 1.468 -0.805 1.00 0.00 C ATOM 250 C LEU A 14 7.745 1.289 0.033 1.00 0.00 C ATOM 251 O LEU A 14 8.770 1.878 -0.241 1.00 0.00 O ATOM 252 CB LEU A 14 5.796 2.792 -0.474 1.00 0.00 C ATOM 253 CG LEU A 14 6.172 3.840 -1.521 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.892 3.291 -2.920 1.00 0.00 C ATOM 255 CD2 LEU A 14 5.338 5.103 -1.296 1.00 0.00 C ATOM 0 H LEU A 14 4.663 0.755 0.049 1.00 0.00 H new ATOM 0 HA LEU A 14 6.793 1.418 -1.848 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.715 2.658 -0.451 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.096 3.130 0.518 1.00 0.00 H new ATOM 0 HG LEU A 14 7.232 4.079 -1.431 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.161 4.040 -3.665 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.483 2.389 -3.082 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.833 3.052 -3.012 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.604 5.852 -2.041 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.279 4.861 -1.387 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.536 5.497 -0.299 1.00 0.00 H new ATOM 267 N HIS A 15 7.685 0.473 1.042 1.00 0.00 N ATOM 268 CA HIS A 15 8.896 0.253 1.881 1.00 0.00 C ATOM 269 C HIS A 15 10.015 -0.295 1.002 1.00 0.00 C ATOM 270 O HIS A 15 11.183 -0.215 1.329 1.00 0.00 O ATOM 271 CB HIS A 15 8.480 -0.768 2.939 1.00 0.00 C ATOM 272 CG HIS A 15 8.677 -0.178 4.308 1.00 0.00 C ATOM 273 ND1 HIS A 15 9.620 0.806 4.560 1.00 0.00 N ATOM 274 CD2 HIS A 15 8.058 -0.420 5.510 1.00 0.00 C ATOM 275 CE1 HIS A 15 9.543 1.118 5.866 1.00 0.00 C ATOM 276 NE2 HIS A 15 8.606 0.399 6.491 1.00 0.00 N ATOM 0 H HIS A 15 6.856 -0.050 1.324 1.00 0.00 H new ATOM 0 HA HIS A 15 9.262 1.168 2.346 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.436 -1.049 2.799 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.071 -1.678 2.835 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.266 -1.137 5.669 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.162 1.859 6.350 1.00 0.00 H new ATOM 0 HE2 HIS A 15 8.348 0.442 7.477 1.00 0.00 H new ATOM 284 N SER A 16 9.655 -0.831 -0.125 1.00 0.00 N ATOM 285 CA SER A 16 10.677 -1.373 -1.058 1.00 0.00 C ATOM 286 C SER A 16 11.379 -0.216 -1.753 1.00 0.00 C ATOM 287 O SER A 16 12.531 -0.299 -2.129 1.00 0.00 O ATOM 288 CB SER A 16 9.892 -2.212 -2.063 1.00 0.00 C ATOM 289 OG SER A 16 10.791 -2.795 -2.996 1.00 0.00 O ATOM 0 H SER A 16 8.690 -0.918 -0.443 1.00 0.00 H new ATOM 0 HA SER A 16 11.441 -1.967 -0.555 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.333 -2.991 -1.545 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.164 -1.589 -2.583 1.00 0.00 H new ATOM 0 HG SER A 16 10.288 -3.335 -3.641 1.00 0.00 H new ATOM 295 N ALA A 17 10.686 0.869 -1.910 1.00 0.00 N ATOM 296 CA ALA A 17 11.299 2.055 -2.567 1.00 0.00 C ATOM 297 C ALA A 17 12.308 2.697 -1.622 1.00 0.00 C ATOM 298 O ALA A 17 13.215 3.382 -2.043 1.00 0.00 O ATOM 299 CB ALA A 17 10.136 3.006 -2.855 1.00 0.00 C ATOM 0 H ALA A 17 9.718 0.990 -1.612 1.00 0.00 H new ATOM 0 HA ALA A 17 11.833 1.798 -3.481 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.514 3.906 -3.341 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.417 2.514 -3.511 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.647 3.277 -1.919 1.00 0.00 H new ATOM 305 N LYS A 18 12.168 2.462 -0.349 1.00 0.00 N ATOM 306 CA LYS A 18 13.135 3.046 0.627 1.00 0.00 C ATOM 307 C LYS A 18 14.497 2.391 0.433 1.00 0.00 C ATOM 308 O LYS A 18 15.534 2.974 0.677 1.00 0.00 O ATOM 309 CB LYS A 18 12.571 2.717 2.010 1.00 0.00 C ATOM 310 CG LYS A 18 11.604 3.817 2.449 1.00 0.00 C ATOM 311 CD LYS A 18 11.826 4.130 3.929 1.00 0.00 C ATOM 312 CE LYS A 18 12.246 5.594 4.085 1.00 0.00 C ATOM 313 NZ LYS A 18 11.051 6.390 3.676 1.00 0.00 N ATOM 0 H LYS A 18 11.428 1.892 0.060 1.00 0.00 H new ATOM 0 HA LYS A 18 13.262 4.121 0.499 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.056 1.757 1.984 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.383 2.624 2.731 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.760 4.714 1.849 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.575 3.498 2.284 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.912 3.941 4.492 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.595 3.475 4.339 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.532 5.814 5.113 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.107 5.826 3.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.039 7.290 4.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.094 6.582 2.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.186 5.854 3.891 1.00 0.00 H new ATOM 327 N LYS A 19 14.483 1.180 -0.031 1.00 0.00 N ATOM 328 CA LYS A 19 15.755 0.441 -0.289 1.00 0.00 C ATOM 329 C LYS A 19 16.238 0.768 -1.704 1.00 0.00 C ATOM 330 O LYS A 19 17.060 0.077 -2.273 1.00 0.00 O ATOM 331 CB LYS A 19 15.403 -1.050 -0.164 1.00 0.00 C ATOM 332 CG LYS A 19 14.221 -1.226 0.792 1.00 0.00 C ATOM 333 CD LYS A 19 14.331 -2.574 1.510 1.00 0.00 C ATOM 334 CE LYS A 19 13.815 -2.436 2.945 1.00 0.00 C ATOM 335 NZ LYS A 19 14.731 -3.276 3.769 1.00 0.00 N ATOM 0 H LYS A 19 13.634 0.657 -0.248 1.00 0.00 H new ATOM 0 HA LYS A 19 16.549 0.712 0.407 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.154 -1.457 -1.144 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.265 -1.607 0.203 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.207 -0.416 1.521 1.00 0.00 H new ATOM 0 HG3 LYS A 19 13.283 -1.174 0.239 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.754 -3.330 0.977 1.00 0.00 H new ATOM 0 HD3 LYS A 19 15.368 -2.910 1.517 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.832 -1.396 3.272 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.784 -2.779 3.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.440 -3.231 4.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.689 -4.262 3.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.704 -2.922 3.676 1.00 0.00 H new ATOM 349 N PHE A 20 15.705 1.814 -2.270 1.00 0.00 N ATOM 350 CA PHE A 20 16.075 2.235 -3.646 1.00 0.00 C ATOM 351 C PHE A 20 17.594 2.200 -3.865 1.00 0.00 C ATOM 352 O PHE A 20 18.347 1.844 -2.981 1.00 0.00 O ATOM 353 CB PHE A 20 15.540 3.670 -3.754 1.00 0.00 C ATOM 354 CG PHE A 20 15.709 4.415 -2.436 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.802 4.139 -1.601 1.00 0.00 C ATOM 356 CD2 PHE A 20 14.768 5.380 -2.054 1.00 0.00 C ATOM 357 CE1 PHE A 20 16.951 4.827 -0.391 1.00 0.00 C ATOM 358 CE2 PHE A 20 14.919 6.068 -0.844 1.00 0.00 C ATOM 359 CZ PHE A 20 16.011 5.792 -0.013 1.00 0.00 C ATOM 0 H PHE A 20 15.009 2.410 -1.822 1.00 0.00 H new ATOM 0 HA PHE A 20 15.659 1.569 -4.402 1.00 0.00 H new ATOM 0 HB2 PHE A 20 16.068 4.200 -4.546 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.486 3.649 -4.032 1.00 0.00 H new ATOM 0 HD1 PHE A 20 17.529 3.395 -1.892 1.00 0.00 H new ATOM 0 HD2 PHE A 20 13.925 5.594 -2.694 1.00 0.00 H new ATOM 0 HE1 PHE A 20 17.792 4.613 0.251 1.00 0.00 H new ATOM 0 HE2 PHE A 20 14.193 6.812 -0.552 1.00 0.00 H new ATOM 0 HZ PHE A 20 16.128 6.324 0.920 1.00 0.00 H new