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 2.705 1.796 -1.533 1.00 0.00 N ATOM 301 CA LEU A 18 3.742 2.802 -1.157 1.00 0.00 C ATOM 302 C LEU A 18 4.602 2.258 -0.010 1.00 0.00 C ATOM 303 O LEU A 18 5.783 2.536 0.081 1.00 0.00 O ATOM 304 CB LEU A 18 2.951 4.041 -0.707 1.00 0.00 C ATOM 305 CG LEU A 18 3.639 5.324 -1.194 1.00 0.00 C ATOM 306 CD1 LEU A 18 5.049 5.417 -0.604 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.726 5.319 -2.724 1.00 0.00 C ATOM 0 HA LEU A 18 4.418 3.034 -1.980 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.936 3.994 -1.100 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.872 4.054 0.380 1.00 0.00 H new ATOM 0 HG LEU A 18 3.054 6.184 -0.867 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.531 6.330 -0.954 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.988 5.434 0.484 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.634 4.554 -0.921 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.215 6.232 -3.064 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.303 4.454 -3.053 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.722 5.267 -3.145 1.00 0.00 H new ATOM 319 N ALA A 19 4.012 1.474 0.856 1.00 0.00 N ATOM 320 CA ALA A 19 4.776 0.888 2.003 1.00 0.00 C ATOM 321 C ALA A 19 5.923 0.010 1.482 1.00 0.00 C ATOM 322 O ALA A 19 7.019 0.035 2.009 1.00 0.00 O ATOM 323 CB ALA A 19 3.759 0.045 2.775 1.00 0.00 C ATOM 0 H ALA A 19 3.027 1.212 0.819 1.00 0.00 H new ATOM 0 HA ALA A 19 5.225 1.656 2.633 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.247 -0.418 3.633 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.945 0.683 3.120 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.360 -0.731 2.122 1.00 0.00 H new ATOM 329 N ALA A 20 5.678 -0.755 0.443 1.00 0.00 N ATOM 330 CA ALA A 20 6.758 -1.625 -0.123 1.00 0.00 C ATOM 331 C ALA A 20 7.901 -0.751 -0.653 1.00 0.00 C ATOM 332 O ALA A 20 9.064 -1.046 -0.447 1.00 0.00 O ATOM 333 CB ALA A 20 6.097 -2.400 -1.266 1.00 0.00 C ATOM 0 H ALA A 20 4.779 -0.814 -0.036 1.00 0.00 H new ATOM 0 HA ALA A 20 7.183 -2.297 0.622 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.830 -3.060 -1.730 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.271 -2.993 -0.873 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.719 -1.699 -2.010 1.00 0.00 H new ATOM 339 N GLY A 21 7.574 0.332 -1.322 1.00 0.00 N ATOM 340 CA GLY A 21 8.631 1.242 -1.856 1.00 0.00 C ATOM 341 C GLY A 21 9.444 1.822 -0.693 1.00 0.00 C ATOM 342 O GLY A 21 10.647 1.967 -0.783 1.00 0.00 O ATOM 0 H GLY A 21 6.616 0.622 -1.520 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.286 0.696 -2.535 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.175 2.047 -2.432 1.00 0.00 H new ATOM 346 N VAL A 22 8.793 2.144 0.402 1.00 0.00 N ATOM 347 CA VAL A 22 9.528 2.706 1.582 1.00 0.00 C ATOM 348 C VAL A 22 10.527 1.669 2.116 1.00 0.00 C ATOM 349 O VAL A 22 11.647 1.998 2.458 1.00 0.00 O ATOM 350 CB VAL A 22 8.446 3.014 2.628 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.100 3.489 3.930 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.520 4.116 2.102 1.00 0.00 C ATOM 0 H VAL A 22 7.786 2.042 0.529 1.00 0.00 H new ATOM 0 HA VAL A 22 10.100 3.599 1.328 1.00 0.00 H new ATOM 0 HB VAL A 22 7.870 2.108 2.819 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.327 3.706 4.667 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.758 2.709 4.312 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.681 4.391 3.737 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.753 4.333 2.846 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.101 5.017 1.907 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.046 3.783 1.179 1.00 0.00 H new ATOM 362 N GLY A 23 10.130 0.417 2.177 1.00 0.00 N ATOM 363 CA GLY A 23 11.057 -0.646 2.673 1.00 0.00 C ATOM 364 C GLY A 23 12.285 -0.711 1.759 1.00 0.00 C ATOM 365 O GLY A 23 13.406 -0.817 2.219 1.00 0.00 O ATOM 0 H GLY A 23 9.204 0.089 1.904 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.362 -0.430 3.697 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.549 -1.610 2.688 1.00 0.00 H new ATOM 369 N ILE A 24 12.078 -0.627 0.466 1.00 0.00 N ATOM 370 CA ILE A 24 13.232 -0.662 -0.487 1.00 0.00 C ATOM 371 C ILE A 24 14.074 0.610 -0.320 1.00 0.00 C ATOM 372 O ILE A 24 15.284 0.575 -0.426 1.00 0.00 O ATOM 373 CB ILE A 24 12.604 -0.723 -1.886 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.874 -2.060 -2.065 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.695 -0.597 -2.954 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.690 -1.874 -3.015 1.00 0.00 C ATOM 0 H ILE A 24 11.160 -0.536 0.030 1.00 0.00 H new ATOM 0 HA ILE A 24 13.892 -1.512 -0.313 1.00 0.00 H new ATOM 0 HB ILE A 24 11.896 0.099 -1.993 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.558 -2.809 -2.463 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.525 -2.427 -1.100 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.242 -0.641 -3.944 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.213 0.354 -2.834 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.408 -1.415 -2.844 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.172 -2.825 -3.141 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.002 -1.138 -2.599 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.051 -1.526 -3.983 1.00 0.00 H new ATOM 388 N TYR A 25 13.443 1.731 -0.039 1.00 0.00 N ATOM 389 CA TYR A 25 14.214 2.998 0.159 1.00 0.00 C ATOM 390 C TYR A 25 15.130 2.870 1.388 1.00 0.00 C ATOM 391 O TYR A 25 16.123 3.564 1.506 1.00 0.00 O ATOM 392 CB TYR A 25 13.164 4.088 0.382 1.00 0.00 C ATOM 393 CG TYR A 25 13.863 5.405 0.619 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.396 6.121 -0.460 1.00 0.00 C ATOM 395 CD2 TYR A 25 13.988 5.904 1.921 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.052 7.336 -0.236 1.00 0.00 C ATOM 397 CE2 TYR A 25 14.642 7.120 2.144 1.00 0.00 C ATOM 398 CZ TYR A 25 15.174 7.835 1.065 1.00 0.00 C ATOM 399 OH TYR A 25 15.821 9.031 1.286 1.00 0.00 O ATOM 0 H TYR A 25 12.432 1.819 0.061 1.00 0.00 H new ATOM 0 HA TYR A 25 14.851 3.227 -0.695 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.508 4.161 -0.485 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.536 3.836 1.237 1.00 0.00 H new ATOM 0 HD1 TYR A 25 14.301 5.735 -1.464 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.579 5.350 2.753 1.00 0.00 H new ATOM 0 HE1 TYR A 25 15.464 7.889 -1.067 1.00 0.00 H new ATOM 0 HE2 TYR A 25 14.736 7.507 3.148 1.00 0.00 H new ATOM 0 HH TYR A 25 15.816 9.233 2.245 1.00 0.00 H new ATOM 409 N LEU A 26 14.809 1.975 2.293 1.00 0.00 N ATOM 410 CA LEU A 26 15.669 1.777 3.499 1.00 0.00 C ATOM 411 C LEU A 26 16.827 0.830 3.153 1.00 0.00 C ATOM 412 O LEU A 26 17.871 0.863 3.775 1.00 0.00 O ATOM 413 CB LEU A 26 14.753 1.141 4.550 1.00 0.00 C ATOM 414 CG LEU A 26 14.340 2.195 5.582 1.00 0.00 C ATOM 415 CD1 LEU A 26 13.030 2.855 5.148 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.142 1.522 6.945 1.00 0.00 C ATOM 0 H LEU A 26 13.987 1.373 2.246 1.00 0.00 H new ATOM 0 HA LEU A 26 16.104 2.710 3.858 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.869 0.722 4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.268 0.317 5.044 1.00 0.00 H new ATOM 0 HG LEU A 26 15.120 2.953 5.656 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.739 3.604 5.884 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.167 3.333 4.178 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.249 2.098 5.072 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.848 2.270 7.681 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.362 0.764 6.867 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.075 1.052 7.258 1.00 0.00 H new ATOM 428 N LEU A 27 16.647 -0.015 2.160 1.00 0.00 N ATOM 429 CA LEU A 27 17.733 -0.964 1.769 1.00 0.00 C ATOM 430 C LEU A 27 18.085 -0.852 0.264 1.00 0.00 C ATOM 431 O LEU A 27 18.244 -1.865 -0.395 1.00 0.00 O ATOM 432 CB LEU A 27 17.148 -2.345 2.078 1.00 0.00 C ATOM 433 CG LEU A 27 18.282 -3.357 2.267 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.693 -3.398 3.741 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.805 -4.747 1.835 1.00 0.00 C ATOM 0 H LEU A 27 15.793 -0.085 1.606 1.00 0.00 H new ATOM 0 HA LEU A 27 18.661 -0.759 2.303 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.536 -2.298 2.979 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.495 -2.664 1.266 1.00 0.00 H new ATOM 0 HG LEU A 27 19.136 -3.059 1.659 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.500 -4.119 3.874 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.034 -2.410 4.051 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.838 -3.694 4.349 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.612 -5.467 1.970 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.950 -5.043 2.442 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.513 -4.721 0.785 1.00 0.00 H new ATOM 447 N PRO A 28 18.213 0.362 -0.244 1.00 0.00 N ATOM 448 CA PRO A 28 18.560 0.549 -1.670 1.00 0.00 C ATOM 449 C PRO A 28 20.086 0.585 -1.841 1.00 0.00 C ATOM 450 O PRO A 28 20.637 -0.065 -2.709 1.00 0.00 O ATOM 451 CB PRO A 28 17.935 1.900 -2.006 1.00 0.00 C ATOM 452 CG PRO A 28 17.831 2.642 -0.702 1.00 0.00 C ATOM 453 CD PRO A 28 18.051 1.656 0.427 1.00 0.00 C ATOM 0 HA PRO A 28 18.202 -0.252 -2.317 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.550 2.448 -2.719 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.953 1.773 -2.463 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.573 3.440 -0.659 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.852 3.112 -0.610 1.00 0.00 H new ATOM 0 HD2 PRO A 28 18.934 1.913 1.012 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.205 1.644 1.114 1.00 0.00 H new