USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 95 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 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0166 (180deg=-0.287) USER MOD ----------------------------------------------------------------- ATOM 271 N VAL A 17 1.535 -1.496 -1.280 1.00 0.00 N ATOM 272 CA VAL A 17 2.228 -0.265 -1.633 1.00 0.00 C ATOM 273 C VAL A 17 3.353 -0.009 -0.653 1.00 0.00 C ATOM 274 O VAL A 17 4.294 0.726 -0.932 1.00 0.00 O ATOM 275 CB VAL A 17 1.258 0.934 -1.667 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.038 1.536 -0.289 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.721 1.985 -2.665 1.00 0.00 C ATOM 0 HA VAL A 17 2.645 -0.381 -2.633 1.00 0.00 H new ATOM 0 HB VAL A 17 0.292 0.555 -2.001 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.348 2.376 -0.365 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.618 0.781 0.375 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.990 1.883 0.113 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.019 2.818 -2.668 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.710 2.345 -2.382 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.767 1.545 -3.661 1.00 0.00 H new ATOM 287 N ALA A 18 3.246 -0.636 0.498 1.00 0.00 N ATOM 288 CA ALA A 18 4.338 -0.642 1.460 1.00 0.00 C ATOM 289 C ALA A 18 5.558 -1.334 0.857 1.00 0.00 C ATOM 290 O ALA A 18 6.701 -1.039 1.206 1.00 0.00 O ATOM 291 CB ALA A 18 3.925 -1.325 2.751 1.00 0.00 C ATOM 0 H ALA A 18 2.416 -1.150 0.795 1.00 0.00 H new ATOM 0 HA ALA A 18 4.595 0.391 1.696 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.760 -1.315 3.451 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.079 -0.795 3.188 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.639 -2.356 2.542 1.00 0.00 H new ATOM 297 N SER A 19 5.305 -2.222 -0.096 1.00 0.00 N ATOM 298 CA SER A 19 6.362 -2.934 -0.784 1.00 0.00 C ATOM 299 C SER A 19 6.784 -2.126 -1.998 1.00 0.00 C ATOM 300 O SER A 19 7.588 -2.565 -2.817 1.00 0.00 O ATOM 301 CB SER A 19 5.866 -4.305 -1.224 1.00 0.00 C ATOM 302 OG SER A 19 5.280 -5.011 -0.140 1.00 0.00 O ATOM 0 H SER A 19 4.365 -2.465 -0.409 1.00 0.00 H new ATOM 0 HA SER A 19 7.211 -3.069 -0.114 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.135 -4.191 -2.025 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.697 -4.882 -1.631 1.00 0.00 H new ATOM 0 HG SER A 19 4.969 -5.887 -0.450 1.00 0.00 H new ATOM 308 N LYS A 20 6.213 -0.937 -2.106 1.00 0.00 N ATOM 309 CA LYS A 20 6.514 -0.039 -3.195 1.00 0.00 C ATOM 310 C LYS A 20 7.313 1.135 -2.664 1.00 0.00 C ATOM 311 O LYS A 20 7.609 2.084 -3.382 1.00 0.00 O ATOM 312 CB LYS A 20 5.229 0.457 -3.863 1.00 0.00 C ATOM 313 CG LYS A 20 4.711 -0.427 -4.995 1.00 0.00 C ATOM 314 CD LYS A 20 4.561 -1.882 -4.575 1.00 0.00 C ATOM 315 CE LYS A 20 3.835 -2.697 -5.633 1.00 0.00 C ATOM 316 NZ LYS A 20 2.419 -2.270 -5.794 1.00 0.00 N ATOM 0 H LYS A 20 5.531 -0.574 -1.440 1.00 0.00 H new ATOM 0 HA LYS A 20 7.098 -0.573 -3.945 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.452 0.543 -3.104 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.404 1.459 -4.255 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.747 -0.049 -5.335 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.394 -0.365 -5.842 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.546 -2.313 -4.395 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.013 -1.935 -3.634 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.354 -2.597 -6.586 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.866 -3.752 -5.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.888 -3.011 -6.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.995 -2.113 -4.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.383 -1.388 -6.343 1.00 0.00 H new ATOM 330 N VAL A 21 7.660 1.046 -1.386 1.00 0.00 N ATOM 331 CA VAL A 21 8.303 2.140 -0.683 1.00 0.00 C ATOM 332 C VAL A 21 9.459 1.620 0.164 1.00 0.00 C ATOM 333 O VAL A 21 10.497 2.258 0.277 1.00 0.00 O ATOM 334 CB VAL A 21 7.299 2.903 0.218 1.00 0.00 C ATOM 335 CG1 VAL A 21 6.068 3.307 -0.568 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.906 2.086 1.443 1.00 0.00 C ATOM 0 H VAL A 21 7.503 0.217 -0.814 1.00 0.00 H new ATOM 0 HA VAL A 21 8.685 2.833 -1.433 1.00 0.00 H new ATOM 0 HB VAL A 21 7.799 3.806 0.569 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.378 3.841 0.085 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.360 3.955 -1.394 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.579 2.416 -0.961 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.201 2.655 2.049 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.440 1.154 1.124 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.795 1.864 2.033 1.00 0.00 H new ATOM 346 N ALA A 22 9.279 0.445 0.741 1.00 0.00 N ATOM 347 CA ALA A 22 10.313 -0.169 1.556 1.00 0.00 C ATOM 348 C ALA A 22 11.569 -0.487 0.738 1.00 0.00 C ATOM 349 O ALA A 22 12.677 -0.176 1.178 1.00 0.00 O ATOM 350 CB ALA A 22 9.762 -1.415 2.218 1.00 0.00 C ATOM 0 H ALA A 22 8.424 -0.105 0.660 1.00 0.00 H new ATOM 0 HA ALA A 22 10.612 0.542 2.326 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.538 -1.876 2.829 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.914 -1.147 2.849 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.437 -2.120 1.453 1.00 0.00 H new ATOM 356 N PRO A 23 11.440 -1.091 -0.471 1.00 0.00 N ATOM 357 CA PRO A 23 12.598 -1.410 -1.298 1.00 0.00 C ATOM 358 C PRO A 23 13.205 -0.158 -1.914 1.00 0.00 C ATOM 359 O PRO A 23 14.377 -0.139 -2.292 1.00 0.00 O ATOM 360 CB PRO A 23 12.046 -2.325 -2.402 1.00 0.00 C ATOM 361 CG PRO A 23 10.641 -2.631 -2.015 1.00 0.00 C ATOM 362 CD PRO A 23 10.195 -1.508 -1.129 1.00 0.00 C ATOM 0 HA PRO A 23 13.390 -1.878 -0.714 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.085 -1.832 -3.373 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.636 -3.238 -2.484 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.003 -2.708 -2.896 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.581 -3.586 -1.493 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.749 -0.695 -1.702 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.447 -1.836 -0.407 1.00 0.00 H new ATOM 370 N VAL A 24 12.400 0.894 -2.012 1.00 0.00 N ATOM 371 CA VAL A 24 12.871 2.135 -2.609 1.00 0.00 C ATOM 372 C VAL A 24 13.667 2.948 -1.593 1.00 0.00 C ATOM 373 O VAL A 24 14.722 3.478 -1.912 1.00 0.00 O ATOM 374 CB VAL A 24 11.731 2.980 -3.231 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.818 2.098 -4.055 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.942 3.764 -2.196 1.00 0.00 C ATOM 0 H VAL A 24 11.432 0.912 -1.691 1.00 0.00 H new ATOM 0 HA VAL A 24 13.528 1.859 -3.434 1.00 0.00 H new ATOM 0 HB VAL A 24 12.198 3.720 -3.881 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.021 2.703 -4.487 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.391 1.628 -4.854 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.384 1.327 -3.418 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.158 4.336 -2.693 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.491 3.074 -1.483 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.610 4.446 -1.669 1.00 0.00 H new ATOM 386 N VAL A 25 13.187 3.000 -0.353 1.00 0.00 N ATOM 387 CA VAL A 25 13.906 3.685 0.718 1.00 0.00 C ATOM 388 C VAL A 25 15.181 2.945 1.028 1.00 0.00 C ATOM 389 O VAL A 25 16.162 3.512 1.487 1.00 0.00 O ATOM 390 CB VAL A 25 13.043 3.800 1.986 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.813 4.467 3.116 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.791 4.585 1.667 1.00 0.00 C ATOM 0 H VAL A 25 12.305 2.577 -0.065 1.00 0.00 H new ATOM 0 HA VAL A 25 14.142 4.694 0.380 1.00 0.00 H new ATOM 0 HB VAL A 25 12.772 2.798 2.318 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.178 4.534 3.999 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.699 3.877 3.351 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.115 5.468 2.809 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.176 4.669 2.563 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.065 5.581 1.320 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.228 4.071 0.888 1.00 0.00 H new ATOM 402 N ALA A 26 15.167 1.680 0.717 1.00 0.00 N ATOM 403 CA ALA A 26 16.339 0.855 0.837 1.00 0.00 C ATOM 404 C ALA A 26 17.362 1.216 -0.233 1.00 0.00 C ATOM 405 O ALA A 26 18.461 0.667 -0.274 1.00 0.00 O ATOM 406 CB ALA A 26 15.905 -0.577 0.744 1.00 0.00 C ATOM 0 H ALA A 26 14.342 1.189 0.372 1.00 0.00 H new ATOM 0 HA ALA A 26 16.829 1.019 1.797 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.775 -1.227 0.832 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.204 -0.798 1.549 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.420 -0.748 -0.217 1.00 0.00 H new ATOM 412 N ALA A 27 16.977 2.143 -1.102 1.00 0.00 N ATOM 413 CA ALA A 27 17.874 2.689 -2.106 1.00 0.00 C ATOM 414 C ALA A 27 18.094 4.182 -1.861 1.00 0.00 C ATOM 415 O ALA A 27 19.042 4.775 -2.378 1.00 0.00 O ATOM 416 CB ALA A 27 17.311 2.452 -3.502 1.00 0.00 C ATOM 0 H ALA A 27 16.036 2.535 -1.128 1.00 0.00 H new ATOM 0 HA ALA A 27 18.836 2.181 -2.032 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.993 2.866 -4.245 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.197 1.381 -3.671 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.340 2.939 -3.590 1.00 0.00 H new ATOM 422 N PHE A 28 17.203 4.781 -1.079 1.00 0.00 N ATOM 423 CA PHE A 28 17.304 6.189 -0.724 1.00 0.00 C ATOM 424 C PHE A 28 18.110 6.368 0.550 1.00 0.00 C ATOM 425 O PHE A 28 18.954 7.256 0.649 1.00 0.00 O ATOM 426 CB PHE A 28 15.909 6.783 -0.544 1.00 0.00 C ATOM 427 CG PHE A 28 15.235 7.120 -1.825 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.359 6.224 -2.370 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.477 8.313 -2.484 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.720 6.485 -3.543 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.835 8.593 -3.675 1.00 0.00 C ATOM 432 CZ PHE A 28 13.953 7.672 -4.208 1.00 0.00 C ATOM 0 H PHE A 28 16.395 4.306 -0.676 1.00 0.00 H new ATOM 0 HA PHE A 28 17.816 6.711 -1.532 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.290 6.075 0.007 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.983 7.683 0.066 1.00 0.00 H new ATOM 0 HD1 PHE A 28 14.170 5.291 -1.860 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.170 9.028 -2.066 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.030 5.763 -3.954 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.021 9.526 -4.186 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.449 7.880 -5.140 1.00 0.00 H new ATOM 442 N ALA A 29 17.843 5.507 1.514 1.00 0.00 N ATOM 443 CA ALA A 29 18.475 5.585 2.813 1.00 0.00 C ATOM 444 C ALA A 29 19.828 4.888 2.802 1.00 0.00 C ATOM 445 O ALA A 29 20.835 5.475 3.198 1.00 0.00 O ATOM 446 CB ALA A 29 17.564 4.971 3.858 1.00 0.00 C ATOM 0 H ALA A 29 17.183 4.736 1.417 1.00 0.00 H new ATOM 0 HA ALA A 29 18.645 6.633 3.060 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.041 5.030 4.836 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.619 5.514 3.881 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.376 3.927 3.609 1.00 0.00 H new