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= -1.06 X(o=-1.1,f=-0.86) USER MOD Single : A 16 SER OG : rot -67:sc= 0.592 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 148:sc= -0.23 (180deg=-0.735) USER MOD ----------------------------------------------------------------- ATOM 199 N GLY A 11 1.239 -0.037 2.595 1.00 0.00 N ATOM 200 CA GLY A 11 2.269 0.822 3.244 1.00 0.00 C ATOM 201 C GLY A 11 3.614 0.122 3.159 1.00 0.00 C ATOM 202 O GLY A 11 4.627 0.714 2.844 1.00 0.00 O ATOM 0 HA2 GLY A 11 2.317 1.793 2.750 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.005 1.007 4.285 1.00 0.00 H new ATOM 206 N LYS A 12 3.616 -1.146 3.422 1.00 0.00 N ATOM 207 CA LYS A 12 4.881 -1.926 3.346 1.00 0.00 C ATOM 208 C LYS A 12 5.290 -2.085 1.880 1.00 0.00 C ATOM 209 O LYS A 12 6.340 -2.610 1.567 1.00 0.00 O ATOM 210 CB LYS A 12 4.558 -3.286 3.971 1.00 0.00 C ATOM 211 CG LYS A 12 3.662 -4.087 3.024 1.00 0.00 C ATOM 212 CD LYS A 12 4.492 -5.166 2.324 1.00 0.00 C ATOM 213 CE LYS A 12 4.601 -6.397 3.231 1.00 0.00 C ATOM 214 NZ LYS A 12 3.486 -7.286 2.803 1.00 0.00 N ATOM 0 H LYS A 12 2.792 -1.684 3.689 1.00 0.00 H new ATOM 0 HA LYS A 12 5.707 -1.439 3.865 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.479 -3.835 4.168 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.059 -3.147 4.930 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.845 -4.546 3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.211 -3.424 2.285 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.028 -5.439 1.377 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.486 -4.782 2.093 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.566 -6.890 3.115 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.507 -6.123 4.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.493 -8.153 3.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.580 -6.792 2.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.606 -7.535 1.800 1.00 0.00 H new ATOM 228 N PHE A 13 4.460 -1.627 0.983 1.00 0.00 N ATOM 229 CA PHE A 13 4.777 -1.733 -0.467 1.00 0.00 C ATOM 230 C PHE A 13 5.715 -0.610 -0.883 1.00 0.00 C ATOM 231 O PHE A 13 6.748 -0.830 -1.485 1.00 0.00 O ATOM 232 CB PHE A 13 3.429 -1.583 -1.165 1.00 0.00 C ATOM 233 CG PHE A 13 3.454 -2.327 -2.474 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.518 -2.142 -3.363 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.414 -3.204 -2.796 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.541 -2.836 -4.578 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.435 -3.898 -4.009 1.00 0.00 C ATOM 238 CZ PHE A 13 3.498 -3.715 -4.902 1.00 0.00 C ATOM 0 H PHE A 13 3.568 -1.180 1.196 1.00 0.00 H new ATOM 0 HA PHE A 13 5.273 -2.671 -0.718 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.633 -1.971 -0.529 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.213 -0.529 -1.338 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.321 -1.464 -3.112 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.594 -3.345 -2.107 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.362 -2.695 -5.266 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.631 -4.575 -4.258 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.514 -4.251 -5.840 1.00 0.00 H new ATOM 248 N LEU A 14 5.352 0.590 -0.568 1.00 0.00 N ATOM 249 CA LEU A 14 6.211 1.751 -0.941 1.00 0.00 C ATOM 250 C LEU A 14 7.433 1.807 -0.035 1.00 0.00 C ATOM 251 O LEU A 14 8.454 2.366 -0.381 1.00 0.00 O ATOM 252 CB LEU A 14 5.336 2.992 -0.747 1.00 0.00 C ATOM 253 CG LEU A 14 4.620 3.342 -2.057 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.611 3.305 -3.223 1.00 0.00 C ATOM 255 CD2 LEU A 14 3.505 2.326 -2.310 1.00 0.00 C ATOM 0 H LEU A 14 4.496 0.827 -0.067 1.00 0.00 H new ATOM 0 HA LEU A 14 6.575 1.678 -1.966 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.604 2.811 0.040 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.950 3.832 -0.423 1.00 0.00 H new ATOM 0 HG LEU A 14 4.199 4.344 -1.977 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.093 3.555 -4.149 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.408 4.028 -3.046 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.039 2.306 -3.305 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.993 2.571 -3.241 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.933 1.326 -2.384 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.792 2.355 -1.486 1.00 0.00 H new ATOM 267 N HIS A 15 7.339 1.220 1.119 1.00 0.00 N ATOM 268 CA HIS A 15 8.500 1.221 2.050 1.00 0.00 C ATOM 269 C HIS A 15 9.689 0.534 1.380 1.00 0.00 C ATOM 270 O HIS A 15 10.821 0.659 1.805 1.00 0.00 O ATOM 271 CB HIS A 15 8.031 0.439 3.274 1.00 0.00 C ATOM 272 CG HIS A 15 7.365 1.381 4.238 1.00 0.00 C ATOM 273 ND1 HIS A 15 7.800 2.685 4.412 1.00 0.00 N ATOM 274 CD2 HIS A 15 6.298 1.224 5.086 1.00 0.00 C ATOM 275 CE1 HIS A 15 7.005 3.258 5.333 1.00 0.00 C ATOM 276 NE2 HIS A 15 6.072 2.412 5.778 1.00 0.00 N ATOM 0 H HIS A 15 6.508 0.738 1.461 1.00 0.00 H new ATOM 0 HA HIS A 15 8.823 2.226 2.324 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.336 -0.345 2.975 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.878 -0.052 3.753 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.721 0.318 5.200 1.00 0.00 H new ATOM 0 HE1 HIS A 15 7.108 4.278 5.672 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.350 2.596 6.474 1.00 0.00 H new ATOM 284 N SER A 16 9.429 -0.180 0.325 1.00 0.00 N ATOM 285 CA SER A 16 10.523 -0.875 -0.403 1.00 0.00 C ATOM 286 C SER A 16 11.310 0.138 -1.225 1.00 0.00 C ATOM 287 O SER A 16 12.488 -0.018 -1.479 1.00 0.00 O ATOM 288 CB SER A 16 9.815 -1.870 -1.318 1.00 0.00 C ATOM 289 OG SER A 16 10.752 -2.831 -1.786 1.00 0.00 O ATOM 0 H SER A 16 8.497 -0.313 -0.068 1.00 0.00 H new ATOM 0 HA SER A 16 11.227 -1.370 0.266 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.008 -2.366 -0.779 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.362 -1.347 -2.160 1.00 0.00 H new ATOM 0 HG SER A 16 11.399 -2.395 -2.380 1.00 0.00 H new ATOM 295 N ALA A 17 10.662 1.183 -1.632 1.00 0.00 N ATOM 296 CA ALA A 17 11.356 2.228 -2.434 1.00 0.00 C ATOM 297 C ALA A 17 12.616 2.691 -1.705 1.00 0.00 C ATOM 298 O ALA A 17 13.518 3.256 -2.292 1.00 0.00 O ATOM 299 CB ALA A 17 10.349 3.370 -2.558 1.00 0.00 C ATOM 0 H ALA A 17 9.676 1.364 -1.445 1.00 0.00 H new ATOM 0 HA ALA A 17 11.670 1.863 -3.412 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.789 4.181 -3.138 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.451 3.010 -3.060 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.088 3.735 -1.564 1.00 0.00 H new ATOM 305 N LYS A 18 12.685 2.446 -0.431 1.00 0.00 N ATOM 306 CA LYS A 18 13.888 2.861 0.344 1.00 0.00 C ATOM 307 C LYS A 18 15.028 1.875 0.102 1.00 0.00 C ATOM 308 O LYS A 18 16.178 2.152 0.377 1.00 0.00 O ATOM 309 CB LYS A 18 13.449 2.838 1.809 1.00 0.00 C ATOM 310 CG LYS A 18 12.817 4.183 2.172 1.00 0.00 C ATOM 311 CD LYS A 18 13.838 5.040 2.923 1.00 0.00 C ATOM 312 CE LYS A 18 14.106 6.324 2.133 1.00 0.00 C ATOM 313 NZ LYS A 18 14.120 7.411 3.152 1.00 0.00 N ATOM 0 H LYS A 18 11.960 1.975 0.111 1.00 0.00 H new ATOM 0 HA LYS A 18 14.252 3.846 0.051 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.734 2.032 1.973 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.306 2.641 2.454 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.488 4.698 1.269 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.933 4.027 2.790 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.463 5.284 3.917 1.00 0.00 H new ATOM 0 HD3 LYS A 18 14.765 4.484 3.059 1.00 0.00 H new ATOM 0 HE2 LYS A 18 15.056 6.269 1.602 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.332 6.495 1.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.299 8.323 2.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.200 7.444 3.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 14.871 7.226 3.847 1.00 0.00 H new ATOM 327 N LYS A 19 14.711 0.731 -0.424 1.00 0.00 N ATOM 328 CA LYS A 19 15.767 -0.282 -0.704 1.00 0.00 C ATOM 329 C LYS A 19 16.398 -0.004 -2.070 1.00 0.00 C ATOM 330 O LYS A 19 17.323 -0.670 -2.489 1.00 0.00 O ATOM 331 CB LYS A 19 15.039 -1.628 -0.708 1.00 0.00 C ATOM 332 CG LYS A 19 14.021 -1.664 0.436 1.00 0.00 C ATOM 333 CD LYS A 19 13.839 -3.102 0.923 1.00 0.00 C ATOM 334 CE LYS A 19 13.459 -3.995 -0.257 1.00 0.00 C ATOM 335 NZ LYS A 19 14.645 -4.868 -0.468 1.00 0.00 N ATOM 0 H LYS A 19 13.763 0.449 -0.674 1.00 0.00 H new ATOM 0 HA LYS A 19 16.571 -0.263 0.032 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.534 -1.777 -1.662 1.00 0.00 H new ATOM 0 HB3 LYS A 19 15.756 -2.441 -0.596 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.361 -1.033 1.257 1.00 0.00 H new ATOM 0 HG3 LYS A 19 13.066 -1.261 0.098 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.760 -3.461 1.383 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.064 -3.143 1.688 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.568 -4.584 -0.037 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.239 -3.404 -1.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.335 -5.796 -0.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.281 -4.428 -1.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.150 -4.992 0.433 1.00 0.00 H new ATOM 349 N PHE A 20 15.895 0.980 -2.766 1.00 0.00 N ATOM 350 CA PHE A 20 16.453 1.315 -4.107 1.00 0.00 C ATOM 351 C PHE A 20 16.905 2.777 -4.140 1.00 0.00 C ATOM 352 O PHE A 20 17.881 3.114 -4.780 1.00 0.00 O ATOM 353 CB PHE A 20 15.294 1.093 -5.082 1.00 0.00 C ATOM 354 CG PHE A 20 14.596 -0.205 -4.757 1.00 0.00 C ATOM 355 CD1 PHE A 20 15.311 -1.407 -4.768 1.00 0.00 C ATOM 356 CD2 PHE A 20 13.232 -0.204 -4.444 1.00 0.00 C ATOM 357 CE1 PHE A 20 14.661 -2.611 -4.467 1.00 0.00 C ATOM 358 CE2 PHE A 20 12.581 -1.406 -4.144 1.00 0.00 C ATOM 359 CZ PHE A 20 13.296 -2.610 -4.155 1.00 0.00 C ATOM 0 H PHE A 20 15.119 1.568 -2.462 1.00 0.00 H new ATOM 0 HA PHE A 20 17.322 0.707 -4.358 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.589 1.922 -5.018 1.00 0.00 H new ATOM 0 HB3 PHE A 20 15.667 1.070 -6.106 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.364 -1.407 -5.008 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.681 0.725 -4.434 1.00 0.00 H new ATOM 0 HE1 PHE A 20 15.213 -3.540 -4.476 1.00 0.00 H new ATOM 0 HE2 PHE A 20 11.528 -1.405 -3.904 1.00 0.00 H new ATOM 0 HZ PHE A 20 12.795 -3.538 -3.923 1.00 0.00 H new