USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 92 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 : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ -167:sc= -0.024 (180deg=-0.257) USER MOD Single : X 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N TRP X 14 2.673 0.971 -0.839 1.00 0.00 N ATOM 231 CA TRP X 14 3.768 0.928 0.115 1.00 0.00 C ATOM 232 C TRP X 14 4.896 0.077 -0.446 1.00 0.00 C ATOM 233 O TRP X 14 6.036 0.134 0.022 1.00 0.00 O ATOM 234 CB TRP X 14 3.300 0.375 1.459 1.00 0.00 C ATOM 235 CG TRP X 14 2.325 1.276 2.155 1.00 0.00 C ATOM 236 CD1 TRP X 14 0.979 1.088 2.286 1.00 0.00 C ATOM 237 CD2 TRP X 14 2.621 2.520 2.802 1.00 0.00 C ATOM 238 NE1 TRP X 14 0.423 2.133 2.985 1.00 0.00 N ATOM 239 CE2 TRP X 14 1.409 3.027 3.310 1.00 0.00 C ATOM 240 CE3 TRP X 14 3.794 3.250 3.006 1.00 0.00 C ATOM 241 CZ2 TRP X 14 1.338 4.232 4.007 1.00 0.00 C ATOM 242 CZ3 TRP X 14 3.721 4.447 3.693 1.00 0.00 C ATOM 243 CH2 TRP X 14 2.501 4.926 4.189 1.00 0.00 C ATOM 0 HA TRP X 14 4.130 1.943 0.280 1.00 0.00 H new ATOM 0 HB2 TRP X 14 2.838 -0.600 1.304 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.166 0.219 2.103 1.00 0.00 H new ATOM 0 HD1 TRP X 14 0.431 0.242 1.897 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -0.564 2.228 3.223 1.00 0.00 H new ATOM 0 HE3 TRP X 14 4.740 2.886 2.634 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 0.399 4.603 4.389 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 4.620 5.024 3.850 1.00 0.00 H new ATOM 0 HH2 TRP X 14 2.480 5.863 4.726 1.00 0.00 H new ATOM 254 N LYS X 15 4.566 -0.685 -1.485 1.00 0.00 N ATOM 255 CA LYS X 15 5.531 -1.531 -2.181 1.00 0.00 C ATOM 256 C LYS X 15 6.453 -0.696 -3.076 1.00 0.00 C ATOM 257 O LYS X 15 6.683 -1.011 -4.246 1.00 0.00 O ATOM 258 CB LYS X 15 4.794 -2.610 -2.987 1.00 0.00 C ATOM 259 CG LYS X 15 3.678 -2.073 -3.873 1.00 0.00 C ATOM 260 CD LYS X 15 2.641 -3.149 -4.153 1.00 0.00 C ATOM 261 CE LYS X 15 1.494 -2.628 -5.007 1.00 0.00 C ATOM 262 NZ LYS X 15 1.886 -2.474 -6.432 1.00 0.00 N ATOM 0 H LYS X 15 3.622 -0.733 -1.868 1.00 0.00 H new ATOM 0 HA LYS X 15 6.162 -2.024 -1.441 1.00 0.00 H new ATOM 0 HB2 LYS X 15 5.515 -3.138 -3.610 1.00 0.00 H new ATOM 0 HB3 LYS X 15 4.374 -3.341 -2.296 1.00 0.00 H new ATOM 0 HG2 LYS X 15 3.202 -1.221 -3.388 1.00 0.00 H new ATOM 0 HG3 LYS X 15 4.096 -1.712 -4.813 1.00 0.00 H new ATOM 0 HD2 LYS X 15 3.117 -3.988 -4.659 1.00 0.00 H new ATOM 0 HD3 LYS X 15 2.248 -3.527 -3.210 1.00 0.00 H new ATOM 0 HE2 LYS X 15 0.649 -3.313 -4.936 1.00 0.00 H new ATOM 0 HE3 LYS X 15 1.159 -1.667 -4.617 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 1.076 -2.117 -6.978 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 2.676 -1.801 -6.504 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 2.181 -3.396 -6.813 1.00 0.00 H new ATOM 276 N ALA X 16 6.976 0.373 -2.495 1.00 0.00 N ATOM 277 CA ALA X 16 7.908 1.265 -3.165 1.00 0.00 C ATOM 278 C ALA X 16 8.754 1.982 -2.120 1.00 0.00 C ATOM 279 O ALA X 16 9.982 1.984 -2.187 1.00 0.00 O ATOM 280 CB ALA X 16 7.159 2.267 -4.036 1.00 0.00 C ATOM 0 H ALA X 16 6.763 0.648 -1.536 1.00 0.00 H new ATOM 0 HA ALA X 16 8.561 0.683 -3.816 1.00 0.00 H new ATOM 0 HB1 ALA X 16 7.874 2.926 -4.529 1.00 0.00 H new ATOM 0 HB2 ALA X 16 6.579 1.733 -4.788 1.00 0.00 H new ATOM 0 HB3 ALA X 16 6.488 2.860 -3.414 1.00 0.00 H new ATOM 286 N LEU X 17 8.077 2.556 -1.130 1.00 0.00 N ATOM 287 CA LEU X 17 8.746 3.239 -0.031 1.00 0.00 C ATOM 288 C LEU X 17 9.560 2.248 0.792 1.00 0.00 C ATOM 289 O LEU X 17 10.689 2.535 1.195 1.00 0.00 O ATOM 290 CB LEU X 17 7.729 3.952 0.876 1.00 0.00 C ATOM 291 CG LEU X 17 7.034 5.188 0.280 1.00 0.00 C ATOM 292 CD1 LEU X 17 8.060 6.164 -0.273 1.00 0.00 C ATOM 293 CD2 LEU X 17 6.027 4.794 -0.792 1.00 0.00 C ATOM 0 H LEU X 17 7.059 2.561 -1.068 1.00 0.00 H new ATOM 0 HA LEU X 17 9.414 3.986 -0.459 1.00 0.00 H new ATOM 0 HB2 LEU X 17 6.962 3.232 1.162 1.00 0.00 H new ATOM 0 HB3 LEU X 17 8.239 4.254 1.791 1.00 0.00 H new ATOM 0 HG LEU X 17 6.486 5.683 1.081 1.00 0.00 H new ATOM 0 HD11 LEU X 17 7.549 7.032 -0.690 1.00 0.00 H new ATOM 0 HD12 LEU X 17 8.725 6.485 0.528 1.00 0.00 H new ATOM 0 HD13 LEU X 17 8.643 5.676 -1.054 1.00 0.00 H new ATOM 0 HD21 LEU X 17 5.553 5.690 -1.193 1.00 0.00 H new ATOM 0 HD22 LEU X 17 6.539 4.264 -1.595 1.00 0.00 H new ATOM 0 HD23 LEU X 17 5.267 4.146 -0.356 1.00 0.00 H new ATOM 305 N ALA X 18 8.987 1.069 1.015 1.00 0.00 N ATOM 306 CA ALA X 18 9.642 0.039 1.813 1.00 0.00 C ATOM 307 C ALA X 18 10.828 -0.577 1.069 1.00 0.00 C ATOM 308 O ALA X 18 11.691 -1.214 1.672 1.00 0.00 O ATOM 309 CB ALA X 18 8.643 -1.037 2.207 1.00 0.00 C ATOM 0 H ALA X 18 8.071 0.804 0.654 1.00 0.00 H new ATOM 0 HA ALA X 18 10.028 0.511 2.717 1.00 0.00 H new ATOM 0 HB1 ALA X 18 9.145 -1.799 2.802 1.00 0.00 H new ATOM 0 HB2 ALA X 18 7.839 -0.591 2.793 1.00 0.00 H new ATOM 0 HB3 ALA X 18 8.227 -1.494 1.309 1.00 0.00 H new ATOM 315 N LEU X 19 10.871 -0.379 -0.241 1.00 0.00 N ATOM 316 CA LEU X 19 11.968 -0.892 -1.049 1.00 0.00 C ATOM 317 C LEU X 19 13.206 -0.021 -0.874 1.00 0.00 C ATOM 318 O LEU X 19 14.302 -0.521 -0.607 1.00 0.00 O ATOM 319 CB LEU X 19 11.566 -0.932 -2.522 1.00 0.00 C ATOM 320 CG LEU X 19 12.649 -1.438 -3.477 1.00 0.00 C ATOM 321 CD1 LEU X 19 12.941 -2.908 -3.229 1.00 0.00 C ATOM 322 CD2 LEU X 19 12.237 -1.211 -4.923 1.00 0.00 C ATOM 0 H LEU X 19 10.161 0.132 -0.766 1.00 0.00 H new ATOM 0 HA LEU X 19 12.198 -1.904 -0.717 1.00 0.00 H new ATOM 0 HB2 LEU X 19 10.687 -1.568 -2.625 1.00 0.00 H new ATOM 0 HB3 LEU X 19 11.272 0.072 -2.830 1.00 0.00 H new ATOM 0 HG LEU X 19 13.561 -0.872 -3.287 1.00 0.00 H new ATOM 0 HD11 LEU X 19 13.714 -3.247 -3.919 1.00 0.00 H new ATOM 0 HD12 LEU X 19 13.286 -3.043 -2.204 1.00 0.00 H new ATOM 0 HD13 LEU X 19 12.033 -3.491 -3.386 1.00 0.00 H new ATOM 0 HD21 LEU X 19 13.020 -1.578 -5.586 1.00 0.00 H new ATOM 0 HD22 LEU X 19 11.310 -1.747 -5.126 1.00 0.00 H new ATOM 0 HD23 LEU X 19 12.085 -0.145 -5.095 1.00 0.00 H new ATOM 334 N LYS X 20 13.013 1.288 -0.996 1.00 0.00 N ATOM 335 CA LYS X 20 14.108 2.244 -0.875 1.00 0.00 C ATOM 336 C LYS X 20 14.644 2.278 0.551 1.00 0.00 C ATOM 337 O LYS X 20 15.767 2.710 0.794 1.00 0.00 O ATOM 338 CB LYS X 20 13.643 3.644 -1.284 1.00 0.00 C ATOM 339 CG LYS X 20 13.096 3.723 -2.701 1.00 0.00 C ATOM 340 CD LYS X 20 12.653 5.138 -3.038 1.00 0.00 C ATOM 341 CE LYS X 20 12.141 5.251 -4.467 1.00 0.00 C ATOM 342 NZ LYS X 20 13.172 4.862 -5.466 1.00 0.00 N ATOM 0 H LYS X 20 12.104 1.713 -1.179 1.00 0.00 H new ATOM 0 HA LYS X 20 14.908 1.923 -1.542 1.00 0.00 H new ATOM 0 HB2 LYS X 20 12.873 3.978 -0.589 1.00 0.00 H new ATOM 0 HB3 LYS X 20 14.480 4.336 -1.189 1.00 0.00 H new ATOM 0 HG2 LYS X 20 13.860 3.400 -3.408 1.00 0.00 H new ATOM 0 HG3 LYS X 20 12.254 3.040 -2.808 1.00 0.00 H new ATOM 0 HD2 LYS X 20 11.869 5.447 -2.347 1.00 0.00 H new ATOM 0 HD3 LYS X 20 13.489 5.823 -2.897 1.00 0.00 H new ATOM 0 HE2 LYS X 20 11.263 4.616 -4.588 1.00 0.00 H new ATOM 0 HE3 LYS X 20 11.822 6.276 -4.657 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 12.866 5.159 -6.415 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 14.074 5.325 -5.233 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 13.299 3.830 -5.450 1.00 0.00 H new ATOM 356 N LEU X 21 13.831 1.810 1.488 1.00 0.00 N ATOM 357 CA LEU X 21 14.207 1.806 2.895 1.00 0.00 C ATOM 358 C LEU X 21 15.067 0.586 3.225 1.00 0.00 C ATOM 359 O LEU X 21 15.625 0.484 4.318 1.00 0.00 O ATOM 360 CB LEU X 21 12.947 1.819 3.768 1.00 0.00 C ATOM 361 CG LEU X 21 13.190 1.975 5.272 1.00 0.00 C ATOM 362 CD1 LEU X 21 13.823 3.323 5.577 1.00 0.00 C ATOM 363 CD2 LEU X 21 11.887 1.813 6.041 1.00 0.00 C ATOM 0 H LEU X 21 12.905 1.427 1.299 1.00 0.00 H new ATOM 0 HA LEU X 21 14.795 2.700 3.100 1.00 0.00 H new ATOM 0 HB2 LEU X 21 12.304 2.633 3.435 1.00 0.00 H new ATOM 0 HB3 LEU X 21 12.400 0.891 3.600 1.00 0.00 H new ATOM 0 HG LEU X 21 13.880 1.193 5.590 1.00 0.00 H new ATOM 0 HD11 LEU X 21 13.987 3.413 6.651 1.00 0.00 H new ATOM 0 HD12 LEU X 21 14.777 3.403 5.056 1.00 0.00 H new ATOM 0 HD13 LEU X 21 13.159 4.121 5.243 1.00 0.00 H new ATOM 0 HD21 LEU X 21 12.078 1.927 7.108 1.00 0.00 H new ATOM 0 HD22 LEU X 21 11.176 2.573 5.716 1.00 0.00 H new ATOM 0 HD23 LEU X 21 11.472 0.823 5.850 1.00 0.00 H new ATOM 375 N LYS X 22 15.187 -0.330 2.272 1.00 0.00 N ATOM 376 CA LYS X 22 15.936 -1.557 2.500 1.00 0.00 C ATOM 377 C LYS X 22 17.066 -1.721 1.487 1.00 0.00 C ATOM 378 O LYS X 22 18.201 -2.017 1.859 1.00 0.00 O ATOM 379 CB LYS X 22 15.001 -2.769 2.462 1.00 0.00 C ATOM 380 CG LYS X 22 15.705 -4.087 2.751 1.00 0.00 C ATOM 381 CD LYS X 22 14.713 -5.208 3.006 1.00 0.00 C ATOM 382 CE LYS X 22 13.906 -4.957 4.273 1.00 0.00 C ATOM 383 NZ LYS X 22 12.947 -6.056 4.554 1.00 0.00 N ATOM 0 H LYS X 22 14.778 -0.247 1.341 1.00 0.00 H new ATOM 0 HA LYS X 22 16.387 -1.491 3.490 1.00 0.00 H new ATOM 0 HB2 LYS X 22 14.203 -2.625 3.190 1.00 0.00 H new ATOM 0 HB3 LYS X 22 14.531 -2.825 1.480 1.00 0.00 H new ATOM 0 HG2 LYS X 22 16.344 -4.351 1.908 1.00 0.00 H new ATOM 0 HG3 LYS X 22 16.354 -3.971 3.619 1.00 0.00 H new ATOM 0 HD2 LYS X 22 14.038 -5.300 2.155 1.00 0.00 H new ATOM 0 HD3 LYS X 22 15.246 -6.155 3.094 1.00 0.00 H new ATOM 0 HE2 LYS X 22 14.585 -4.845 5.118 1.00 0.00 H new ATOM 0 HE3 LYS X 22 13.361 -4.018 4.175 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 12.420 -5.843 5.425 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 12.281 -6.147 3.760 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 13.467 -6.948 4.674 1.00 0.00 H new