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 2.780 2.551 -1.084 1.00 0.00 N ATOM 301 CA LEU A 18 3.573 3.678 -0.506 1.00 0.00 C ATOM 302 C LEU A 18 4.528 3.142 0.563 1.00 0.00 C ATOM 303 O LEU A 18 5.656 3.583 0.685 1.00 0.00 O ATOM 304 CB LEU A 18 2.538 4.623 0.116 1.00 0.00 C ATOM 305 CG LEU A 18 3.158 6.009 0.312 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.243 6.729 -1.036 1.00 0.00 C ATOM 307 CD2 LEU A 18 2.285 6.825 1.269 1.00 0.00 C ATOM 0 HA LEU A 18 4.180 4.187 -1.255 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.662 4.694 -0.529 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.198 4.227 1.073 1.00 0.00 H new ATOM 0 HG LEU A 18 4.159 5.902 0.730 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.685 7.715 -0.894 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.863 6.149 -1.720 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.242 6.836 -1.455 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.725 7.812 1.410 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.285 6.930 0.849 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.223 6.315 2.230 1.00 0.00 H new ATOM 319 N ALA A 19 4.079 2.178 1.323 1.00 0.00 N ATOM 320 CA ALA A 19 4.945 1.578 2.383 1.00 0.00 C ATOM 321 C ALA A 19 6.097 0.795 1.737 1.00 0.00 C ATOM 322 O ALA A 19 7.203 0.773 2.243 1.00 0.00 O ATOM 323 CB ALA A 19 4.025 0.636 3.166 1.00 0.00 C ATOM 0 H ALA A 19 3.143 1.777 1.255 1.00 0.00 H new ATOM 0 HA ALA A 19 5.393 2.333 3.029 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.590 0.156 3.965 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.202 1.206 3.596 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.627 -0.125 2.495 1.00 0.00 H new ATOM 329 N ALA A 20 5.841 0.159 0.616 1.00 0.00 N ATOM 330 CA ALA A 20 6.915 -0.619 -0.079 1.00 0.00 C ATOM 331 C ALA A 20 7.998 0.328 -0.611 1.00 0.00 C ATOM 332 O ALA A 20 9.176 0.036 -0.536 1.00 0.00 O ATOM 333 CB ALA A 20 6.209 -1.333 -1.235 1.00 0.00 C ATOM 0 H ALA A 20 4.932 0.146 0.153 1.00 0.00 H new ATOM 0 HA ALA A 20 7.411 -1.323 0.590 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.934 -1.926 -1.793 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.433 -1.988 -0.839 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.757 -0.594 -1.897 1.00 0.00 H new ATOM 339 N GLY A 21 7.607 1.465 -1.142 1.00 0.00 N ATOM 340 CA GLY A 21 8.610 2.438 -1.671 1.00 0.00 C ATOM 341 C GLY A 21 9.479 2.950 -0.518 1.00 0.00 C ATOM 342 O GLY A 21 10.690 2.990 -0.617 1.00 0.00 O ATOM 0 H GLY A 21 6.634 1.758 -1.230 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.234 1.960 -2.426 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.103 3.272 -2.157 1.00 0.00 H new ATOM 346 N VAL A 22 8.867 3.328 0.579 1.00 0.00 N ATOM 347 CA VAL A 22 9.653 3.826 1.752 1.00 0.00 C ATOM 348 C VAL A 22 10.504 2.682 2.328 1.00 0.00 C ATOM 349 O VAL A 22 11.652 2.873 2.687 1.00 0.00 O ATOM 350 CB VAL A 22 8.605 4.298 2.770 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.291 4.699 4.079 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.852 5.509 2.209 1.00 0.00 C ATOM 0 H VAL A 22 7.856 3.313 0.713 1.00 0.00 H new ATOM 0 HA VAL A 22 10.338 4.631 1.486 1.00 0.00 H new ATOM 0 HB VAL A 22 7.906 3.484 2.961 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.541 5.033 4.796 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.826 3.842 4.487 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.995 5.509 3.888 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.109 5.843 2.933 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.557 6.317 2.014 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.354 5.230 1.280 1.00 0.00 H new ATOM 362 N GLY A 23 9.949 1.494 2.405 1.00 0.00 N ATOM 363 CA GLY A 23 10.716 0.331 2.945 1.00 0.00 C ATOM 364 C GLY A 23 11.902 0.029 2.024 1.00 0.00 C ATOM 365 O GLY A 23 13.018 -0.146 2.477 1.00 0.00 O ATOM 0 H GLY A 23 8.994 1.282 2.115 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.071 0.552 3.952 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.068 -0.542 3.020 1.00 0.00 H new ATOM 369 N ILE A 24 11.671 -0.025 0.733 1.00 0.00 N ATOM 370 CA ILE A 24 12.791 -0.306 -0.220 1.00 0.00 C ATOM 371 C ILE A 24 13.817 0.835 -0.171 1.00 0.00 C ATOM 372 O ILE A 24 15.001 0.605 -0.311 1.00 0.00 O ATOM 373 CB ILE A 24 12.136 -0.406 -1.608 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.469 -1.779 -1.755 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.196 -0.242 -2.703 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.564 -1.784 -2.991 1.00 0.00 C ATOM 0 H ILE A 24 10.758 0.113 0.300 1.00 0.00 H new ATOM 0 HA ILE A 24 13.326 -1.223 0.028 1.00 0.00 H new ATOM 0 HB ILE A 24 11.391 0.383 -1.709 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.229 -2.555 -1.846 1.00 0.00 H new ATOM 0 HG13 ILE A 24 10.885 -2.007 -0.864 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.722 -0.314 -3.682 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.675 0.732 -2.603 1.00 0.00 H new ATOM 0 HG23 ILE A 24 13.946 -1.027 -2.604 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.092 -2.761 -3.092 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.795 -1.019 -2.882 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.160 -1.575 -3.879 1.00 0.00 H new ATOM 388 N TYR A 25 13.385 2.058 0.046 1.00 0.00 N ATOM 389 CA TYR A 25 14.367 3.186 0.124 1.00 0.00 C ATOM 390 C TYR A 25 15.300 2.977 1.325 1.00 0.00 C ATOM 391 O TYR A 25 16.435 3.412 1.321 1.00 0.00 O ATOM 392 CB TYR A 25 13.541 4.460 0.300 1.00 0.00 C ATOM 393 CG TYR A 25 14.432 5.655 0.065 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.606 6.155 -1.230 1.00 0.00 C ATOM 395 CD2 TYR A 25 15.087 6.262 1.144 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.435 7.262 -1.448 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.915 7.369 0.927 1.00 0.00 C ATOM 398 CZ TYR A 25 16.088 7.869 -0.369 1.00 0.00 C ATOM 399 OH TYR A 25 16.904 8.961 -0.583 1.00 0.00 O ATOM 0 H TYR A 25 12.407 2.320 0.171 1.00 0.00 H new ATOM 0 HA TYR A 25 14.989 3.245 -0.769 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.706 4.468 -0.401 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.115 4.498 1.303 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.101 5.687 -2.062 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.953 5.876 2.144 1.00 0.00 H new ATOM 0 HE1 TYR A 25 15.570 7.647 -2.448 1.00 0.00 H new ATOM 0 HE2 TYR A 25 16.420 7.837 1.759 1.00 0.00 H new ATOM 0 HH TYR A 25 17.279 9.261 0.271 1.00 0.00 H new ATOM 409 N LEU A 26 14.835 2.289 2.339 1.00 0.00 N ATOM 410 CA LEU A 26 15.703 2.015 3.522 1.00 0.00 C ATOM 411 C LEU A 26 16.650 0.854 3.187 1.00 0.00 C ATOM 412 O LEU A 26 17.720 0.732 3.750 1.00 0.00 O ATOM 413 CB LEU A 26 14.744 1.620 4.651 1.00 0.00 C ATOM 414 CG LEU A 26 14.589 2.789 5.628 1.00 0.00 C ATOM 415 CD1 LEU A 26 13.470 3.717 5.149 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.242 2.249 7.019 1.00 0.00 C ATOM 0 H LEU A 26 13.891 1.906 2.397 1.00 0.00 H new ATOM 0 HA LEU A 26 16.313 2.873 3.805 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.773 1.347 4.238 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.125 0.743 5.175 1.00 0.00 H new ATOM 0 HG LEU A 26 15.525 3.346 5.675 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.363 4.548 5.847 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.716 4.103 4.160 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.533 3.162 5.099 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.132 3.081 7.715 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.307 1.690 6.970 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.040 1.591 7.363 1.00 0.00 H new ATOM 428 N LEU A 27 16.258 0.004 2.262 1.00 0.00 N ATOM 429 CA LEU A 27 17.123 -1.149 1.866 1.00 0.00 C ATOM 430 C LEU A 27 17.215 -1.260 0.329 1.00 0.00 C ATOM 431 O LEU A 27 16.889 -2.290 -0.232 1.00 0.00 O ATOM 432 CB LEU A 27 16.409 -2.372 2.450 1.00 0.00 C ATOM 433 CG LEU A 27 17.423 -3.489 2.701 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.005 -3.349 4.110 1.00 0.00 C ATOM 435 CD2 LEU A 27 16.731 -4.848 2.570 1.00 0.00 C ATOM 0 H LEU A 27 15.370 0.064 1.764 1.00 0.00 H new ATOM 0 HA LEU A 27 18.146 -1.046 2.229 1.00 0.00 H new ATOM 0 HB2 LEU A 27 15.911 -2.104 3.382 1.00 0.00 H new ATOM 0 HB3 LEU A 27 15.636 -2.717 1.763 1.00 0.00 H new ATOM 0 HG LEU A 27 18.226 -3.417 1.968 1.00 0.00 H new ATOM 0 HD11 LEU A 27 18.727 -4.146 4.286 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.501 -2.383 4.205 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.202 -3.418 4.844 1.00 0.00 H new ATOM 0 HD21 LEU A 27 17.454 -5.643 2.749 1.00 0.00 H new ATOM 0 HD22 LEU A 27 15.926 -4.918 3.301 1.00 0.00 H new ATOM 0 HD23 LEU A 27 16.319 -4.951 1.566 1.00 0.00 H new ATOM 447 N PRO A 28 17.652 -0.195 -0.313 1.00 0.00 N ATOM 448 CA PRO A 28 17.777 -0.188 -1.786 1.00 0.00 C ATOM 449 C PRO A 28 19.184 -0.624 -2.235 1.00 0.00 C ATOM 450 O PRO A 28 19.378 -1.030 -3.366 1.00 0.00 O ATOM 451 CB PRO A 28 17.512 1.275 -2.138 1.00 0.00 C ATOM 452 CG PRO A 28 17.850 2.066 -0.901 1.00 0.00 C ATOM 453 CD PRO A 28 18.063 1.096 0.242 1.00 0.00 C ATOM 0 HA PRO A 28 17.097 -0.883 -2.278 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.125 1.590 -2.983 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.471 1.425 -2.425 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.748 2.662 -1.065 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.045 2.761 -0.664 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.104 1.080 0.564 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.465 1.366 1.112 1.00 0.00 H new