USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 85 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 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 300 N LEU A 18 2.876 2.466 -1.050 1.00 0.00 N ATOM 301 CA LEU A 18 3.669 3.597 -0.483 1.00 0.00 C ATOM 302 C LEU A 18 4.604 3.066 0.605 1.00 0.00 C ATOM 303 O LEU A 18 5.744 3.476 0.716 1.00 0.00 O ATOM 304 CB LEU A 18 2.631 4.557 0.111 1.00 0.00 C ATOM 305 CG LEU A 18 3.285 5.909 0.410 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.341 7.039 -0.008 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.571 6.016 1.911 1.00 0.00 C ATOM 0 HA LEU A 18 4.289 4.094 -1.229 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.804 4.689 -0.586 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.213 4.135 1.025 1.00 0.00 H new ATOM 0 HG LEU A 18 4.218 5.990 -0.147 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.808 8.001 0.205 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.135 6.965 -1.076 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.407 6.958 0.548 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.037 6.978 2.125 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.637 5.934 2.466 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.244 5.213 2.211 1.00 0.00 H new ATOM 319 N ALA A 19 4.124 2.140 1.392 1.00 0.00 N ATOM 320 CA ALA A 19 4.972 1.546 2.470 1.00 0.00 C ATOM 321 C ALA A 19 6.107 0.724 1.845 1.00 0.00 C ATOM 322 O ALA A 19 7.210 0.688 2.355 1.00 0.00 O ATOM 323 CB ALA A 19 4.031 0.642 3.270 1.00 0.00 C ATOM 0 H ALA A 19 3.176 1.767 1.335 1.00 0.00 H new ATOM 0 HA ALA A 19 5.433 2.306 3.101 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.584 0.169 4.082 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.218 1.238 3.684 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.620 -0.126 2.615 1.00 0.00 H new ATOM 329 N ALA A 20 5.841 0.075 0.735 1.00 0.00 N ATOM 330 CA ALA A 20 6.899 -0.736 0.056 1.00 0.00 C ATOM 331 C ALA A 20 8.027 0.180 -0.438 1.00 0.00 C ATOM 332 O ALA A 20 9.193 -0.152 -0.337 1.00 0.00 O ATOM 333 CB ALA A 20 6.194 -1.408 -1.125 1.00 0.00 C ATOM 0 H ALA A 20 4.933 0.073 0.270 1.00 0.00 H new ATOM 0 HA ALA A 20 7.352 -1.468 0.725 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.908 -2.022 -1.673 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.384 -2.036 -0.755 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.788 -0.645 -1.788 1.00 0.00 H new ATOM 339 N GLY A 21 7.684 1.337 -0.958 1.00 0.00 N ATOM 340 CA GLY A 21 8.729 2.286 -1.447 1.00 0.00 C ATOM 341 C GLY A 21 9.565 2.771 -0.259 1.00 0.00 C ATOM 342 O GLY A 21 10.776 2.853 -0.337 1.00 0.00 O ATOM 0 H GLY A 21 6.723 1.662 -1.063 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.368 1.795 -2.181 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.262 3.134 -1.948 1.00 0.00 H new ATOM 346 N VAL A 22 8.926 3.077 0.847 1.00 0.00 N ATOM 347 CA VAL A 22 9.680 3.541 2.054 1.00 0.00 C ATOM 348 C VAL A 22 10.575 2.404 2.569 1.00 0.00 C ATOM 349 O VAL A 22 11.719 2.617 2.926 1.00 0.00 O ATOM 350 CB VAL A 22 8.603 3.908 3.087 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.255 4.194 4.443 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.851 5.158 2.620 1.00 0.00 C ATOM 0 H VAL A 22 7.914 3.025 0.964 1.00 0.00 H new ATOM 0 HA VAL A 22 10.331 4.390 1.844 1.00 0.00 H new ATOM 0 HB VAL A 22 7.909 3.074 3.187 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.485 4.453 5.170 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.791 3.308 4.783 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.954 5.025 4.343 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.087 5.418 3.353 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.552 5.987 2.516 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.378 4.960 1.658 1.00 0.00 H new ATOM 362 N GLY A 23 10.062 1.195 2.597 1.00 0.00 N ATOM 363 CA GLY A 23 10.877 0.037 3.072 1.00 0.00 C ATOM 364 C GLY A 23 12.055 -0.178 2.120 1.00 0.00 C ATOM 365 O GLY A 23 13.185 -0.332 2.545 1.00 0.00 O ATOM 0 H GLY A 23 9.111 0.963 2.310 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.241 0.224 4.082 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.262 -0.862 3.116 1.00 0.00 H new ATOM 369 N ILE A 24 11.802 -0.176 0.831 1.00 0.00 N ATOM 370 CA ILE A 24 12.912 -0.366 -0.153 1.00 0.00 C ATOM 371 C ILE A 24 13.883 0.821 -0.080 1.00 0.00 C ATOM 372 O ILE A 24 15.067 0.659 -0.279 1.00 0.00 O ATOM 373 CB ILE A 24 12.235 -0.447 -1.531 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.605 -1.835 -1.706 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.271 -0.219 -2.638 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.712 -1.846 -2.949 1.00 0.00 C ATOM 0 H ILE A 24 10.876 -0.051 0.421 1.00 0.00 H new ATOM 0 HA ILE A 24 13.495 -1.264 0.049 1.00 0.00 H new ATOM 0 HB ILE A 24 11.464 0.321 -1.597 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.386 -2.589 -1.801 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.019 -2.092 -0.824 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.783 -0.278 -3.611 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.722 0.766 -2.517 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.046 -0.983 -2.574 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.267 -2.834 -3.069 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.922 -1.104 -2.836 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.310 -1.608 -3.829 1.00 0.00 H new ATOM 388 N TYR A 25 13.403 2.009 0.224 1.00 0.00 N ATOM 389 CA TYR A 25 14.334 3.177 0.327 1.00 0.00 C ATOM 390 C TYR A 25 15.306 2.958 1.494 1.00 0.00 C ATOM 391 O TYR A 25 16.427 3.428 1.474 1.00 0.00 O ATOM 392 CB TYR A 25 13.463 4.406 0.578 1.00 0.00 C ATOM 393 CG TYR A 25 14.306 5.645 0.391 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.472 6.194 -0.887 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.926 6.242 1.495 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.256 7.341 -1.059 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.709 7.389 1.323 1.00 0.00 C ATOM 398 CZ TYR A 25 15.874 7.939 0.045 1.00 0.00 C ATOM 399 OH TYR A 25 16.646 9.069 -0.125 1.00 0.00 O ATOM 0 H TYR A 25 12.420 2.215 0.402 1.00 0.00 H new ATOM 0 HA TYR A 25 14.926 3.302 -0.580 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.618 4.417 -0.110 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.052 4.378 1.587 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.995 5.733 -1.739 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.800 5.817 2.480 1.00 0.00 H new ATOM 0 HE1 TYR A 25 15.384 7.765 -2.044 1.00 0.00 H new ATOM 0 HE2 TYR A 25 16.186 7.850 2.175 1.00 0.00 H new ATOM 0 HH TYR A 25 17.001 9.356 0.742 1.00 0.00 H new ATOM 409 N LEU A 26 14.894 2.220 2.496 1.00 0.00 N ATOM 410 CA LEU A 26 15.807 1.933 3.641 1.00 0.00 C ATOM 411 C LEU A 26 16.804 0.846 3.213 1.00 0.00 C ATOM 412 O LEU A 26 17.902 0.757 3.724 1.00 0.00 O ATOM 413 CB LEU A 26 14.904 1.421 4.769 1.00 0.00 C ATOM 414 CG LEU A 26 14.728 2.517 5.826 1.00 0.00 C ATOM 415 CD1 LEU A 26 13.576 3.440 5.422 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.414 1.873 7.179 1.00 0.00 C ATOM 0 H LEU A 26 13.965 1.805 2.568 1.00 0.00 H new ATOM 0 HA LEU A 26 16.375 2.807 3.960 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.933 1.130 4.367 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.341 0.531 5.223 1.00 0.00 H new ATOM 0 HG LEU A 26 15.647 3.098 5.902 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.452 4.219 6.175 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.798 3.899 4.459 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.656 2.861 5.345 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.289 2.651 7.932 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.495 1.292 7.101 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.235 1.217 7.469 1.00 0.00 H new ATOM 428 N LEU A 27 16.417 0.028 2.259 1.00 0.00 N ATOM 429 CA LEU A 27 17.316 -1.055 1.759 1.00 0.00 C ATOM 430 C LEU A 27 17.312 -1.073 0.214 1.00 0.00 C ATOM 431 O LEU A 27 16.950 -2.066 -0.388 1.00 0.00 O ATOM 432 CB LEU A 27 16.693 -2.344 2.318 1.00 0.00 C ATOM 433 CG LEU A 27 17.789 -3.344 2.719 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.738 -3.589 1.543 1.00 0.00 C ATOM 435 CD2 LEU A 27 18.581 -2.788 3.908 1.00 0.00 C ATOM 0 H LEU A 27 15.505 0.069 1.803 1.00 0.00 H new ATOM 0 HA LEU A 27 18.353 -0.926 2.069 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.073 -2.109 3.183 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.040 -2.793 1.570 1.00 0.00 H new ATOM 0 HG LEU A 27 17.321 -4.288 2.999 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.510 -4.299 1.840 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.177 -3.994 0.701 1.00 0.00 H new ATOM 0 HD13 LEU A 27 19.204 -2.648 1.249 1.00 0.00 H new ATOM 0 HD21 LEU A 27 19.358 -3.498 4.192 1.00 0.00 H new ATOM 0 HD22 LEU A 27 19.040 -1.840 3.628 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.909 -2.630 4.751 1.00 0.00 H new ATOM 447 N PRO A 28 17.700 0.036 -0.385 1.00 0.00 N ATOM 448 CA PRO A 28 17.723 0.143 -1.860 1.00 0.00 C ATOM 449 C PRO A 28 19.088 -0.272 -2.435 1.00 0.00 C ATOM 450 O PRO A 28 19.196 -0.591 -3.604 1.00 0.00 O ATOM 451 CB PRO A 28 17.447 1.626 -2.094 1.00 0.00 C ATOM 452 CG PRO A 28 17.875 2.332 -0.836 1.00 0.00 C ATOM 453 CD PRO A 28 18.149 1.289 0.227 1.00 0.00 C ATOM 0 HA PRO A 28 17.003 -0.513 -2.350 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.002 1.995 -2.956 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.390 1.799 -2.298 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.768 2.929 -1.021 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.097 3.018 -0.502 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.207 1.251 0.486 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.604 1.503 1.146 1.00 0.00 H new