USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 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 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.0867 X(o=-0.087,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N TYR A 20 -4.679 0.763 3.046 1.00 0.00 N ATOM 267 CA TYR A 20 -5.444 0.045 2.020 1.00 0.00 C ATOM 268 C TYR A 20 -4.584 -1.058 1.396 1.00 0.00 C ATOM 269 O TYR A 20 -5.004 -2.213 1.345 1.00 0.00 O ATOM 270 CB TYR A 20 -5.943 1.034 0.957 1.00 0.00 C ATOM 271 CG TYR A 20 -6.961 2.068 1.402 1.00 0.00 C ATOM 272 CD1 TYR A 20 -7.427 2.124 2.733 1.00 0.00 C ATOM 273 CD2 TYR A 20 -7.459 2.987 0.452 1.00 0.00 C ATOM 274 CE1 TYR A 20 -8.374 3.086 3.110 1.00 0.00 C ATOM 275 CE2 TYR A 20 -8.418 3.945 0.826 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.890 3.986 2.156 1.00 0.00 C ATOM 277 OH TYR A 20 -9.775 4.923 2.560 1.00 0.00 O ATOM 0 HA TYR A 20 -6.312 -0.428 2.479 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -5.079 1.561 0.553 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.378 0.461 0.138 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -7.052 1.423 3.464 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -7.101 2.954 -0.567 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.710 3.138 4.135 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.793 4.648 0.097 1.00 0.00 H new ATOM 0 HH TYR A 20 -10.043 5.472 1.794 1.00 0.00 H new ATOM 287 N ALA A 21 -3.349 -0.722 1.003 1.00 0.00 N ATOM 288 CA ALA A 21 -2.399 -1.716 0.531 1.00 0.00 C ATOM 289 C ALA A 21 -2.089 -2.782 1.596 1.00 0.00 C ATOM 290 O ALA A 21 -1.867 -3.933 1.230 1.00 0.00 O ATOM 291 CB ALA A 21 -1.132 -1.009 0.034 1.00 0.00 C ATOM 0 H ALA A 21 -2.992 0.233 1.006 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.848 -2.258 -0.301 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.417 -1.751 -0.321 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.389 -0.333 -0.782 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.689 -0.440 0.851 1.00 0.00 H new ATOM 297 N ALA A 22 -2.112 -2.434 2.891 1.00 0.00 N ATOM 298 CA ALA A 22 -1.849 -3.335 4.015 1.00 0.00 C ATOM 299 C ALA A 22 -3.027 -4.276 4.296 1.00 0.00 C ATOM 300 O ALA A 22 -2.820 -5.475 4.403 1.00 0.00 O ATOM 301 CB ALA A 22 -1.510 -2.513 5.263 1.00 0.00 C ATOM 0 H ALA A 22 -2.322 -1.482 3.192 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.000 -3.964 3.746 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.314 -3.185 6.099 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.625 -1.907 5.070 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.349 -1.862 5.509 1.00 0.00 H new ATOM 307 N ASP A 23 -4.258 -3.755 4.371 1.00 0.00 N ATOM 308 CA ASP A 23 -5.501 -4.521 4.509 1.00 0.00 C ATOM 309 C ASP A 23 -5.595 -5.540 3.374 1.00 0.00 C ATOM 310 O ASP A 23 -5.764 -6.734 3.624 1.00 0.00 O ATOM 311 CB ASP A 23 -6.718 -3.579 4.501 1.00 0.00 C ATOM 312 CG ASP A 23 -7.785 -3.984 5.519 1.00 0.00 C ATOM 313 OD1 ASP A 23 -8.334 -5.097 5.364 1.00 0.00 O ATOM 314 OD2 ASP A 23 -8.060 -3.163 6.424 1.00 0.00 O ATOM 0 H ASP A 23 -4.421 -2.749 4.336 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.496 -5.050 5.462 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.387 -2.562 4.713 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.158 -3.569 3.504 1.00 0.00 H new ATOM 319 N LEU A 24 -5.379 -5.091 2.128 1.00 0.00 N ATOM 320 CA LEU A 24 -5.365 -5.995 0.982 1.00 0.00 C ATOM 321 C LEU A 24 -4.226 -7.024 1.083 1.00 0.00 C ATOM 322 O LEU A 24 -4.476 -8.205 0.848 1.00 0.00 O ATOM 323 CB LEU A 24 -5.358 -5.206 -0.340 1.00 0.00 C ATOM 324 CG LEU A 24 -6.641 -4.383 -0.617 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.734 -4.065 -2.113 1.00 0.00 C ATOM 326 CD2 LEU A 24 -7.936 -5.074 -0.178 1.00 0.00 C ATOM 0 H LEU A 24 -5.213 -4.112 1.895 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.287 -6.576 0.992 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.504 -4.529 -0.337 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.208 -5.905 -1.163 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.550 -3.476 -0.019 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.637 -3.486 -2.306 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.861 -3.488 -2.417 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.770 -4.995 -2.681 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.787 -4.432 -0.407 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.042 -6.020 -0.709 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.902 -5.262 0.895 1.00 0.00 H new ATOM 338 N ARG A 25 -3.019 -6.621 1.507 1.00 0.00 N ATOM 339 CA ARG A 25 -1.902 -7.537 1.804 1.00 0.00 C ATOM 340 C ARG A 25 -2.235 -8.558 2.891 1.00 0.00 C ATOM 341 O ARG A 25 -1.824 -9.703 2.772 1.00 0.00 O ATOM 342 CB ARG A 25 -0.640 -6.733 2.183 1.00 0.00 C ATOM 343 CG ARG A 25 0.406 -6.705 1.051 1.00 0.00 C ATOM 344 CD ARG A 25 1.609 -7.608 1.375 1.00 0.00 C ATOM 345 NE ARG A 25 2.037 -8.436 0.231 1.00 0.00 N ATOM 346 CZ ARG A 25 3.181 -9.092 0.125 1.00 0.00 C ATOM 347 NH1 ARG A 25 4.121 -8.983 1.031 1.00 0.00 N ATOM 348 NH2 ARG A 25 3.406 -9.890 -0.892 1.00 0.00 N ATOM 0 H ARG A 25 -2.786 -5.639 1.656 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.712 -8.107 0.895 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.926 -5.712 2.434 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.192 -7.167 3.077 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.055 -7.032 0.119 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.749 -5.682 0.895 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.444 -6.987 1.699 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.352 -8.259 2.211 1.00 0.00 H new ATOM 0 HE ARG A 25 1.389 -8.510 -0.553 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.980 -8.381 1.842 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.994 -9.500 0.925 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.695 -10.010 -1.613 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.292 -10.390 -0.962 1.00 0.00 H new ATOM 362 N HIS A 26 -2.985 -8.166 3.922 1.00 0.00 N ATOM 363 CA HIS A 26 -3.434 -9.033 5.006 1.00 0.00 C ATOM 364 C HIS A 26 -4.486 -10.020 4.510 1.00 0.00 C ATOM 365 O HIS A 26 -4.310 -11.226 4.656 1.00 0.00 O ATOM 366 CB HIS A 26 -3.955 -8.186 6.172 1.00 0.00 C ATOM 367 CG HIS A 26 -4.302 -9.013 7.382 1.00 0.00 C ATOM 368 ND1 HIS A 26 -3.459 -9.287 8.441 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.490 -9.643 7.622 1.00 0.00 C ATOM 370 CE1 HIS A 26 -4.133 -10.072 9.300 1.00 0.00 C ATOM 371 NE2 HIS A 26 -5.374 -10.312 8.844 1.00 0.00 N ATOM 0 H HIS A 26 -3.306 -7.203 4.026 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.588 -9.619 5.366 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.200 -7.448 6.445 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.838 -7.634 5.849 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.361 -9.627 6.984 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.733 -10.456 10.227 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.092 -10.874 9.301 1.00 0.00 H new ATOM 378 N TYR A 27 -5.561 -9.516 3.884 1.00 0.00 N ATOM 379 CA TYR A 27 -6.619 -10.324 3.288 1.00 0.00 C ATOM 380 C TYR A 27 -6.032 -11.369 2.339 1.00 0.00 C ATOM 381 O TYR A 27 -6.301 -12.554 2.497 1.00 0.00 O ATOM 382 CB TYR A 27 -7.653 -9.418 2.576 1.00 0.00 C ATOM 383 CG TYR A 27 -9.095 -9.782 2.848 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.637 -9.544 4.126 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.911 -10.311 1.828 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.983 -9.852 4.396 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.264 -10.616 2.088 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.804 -10.394 3.374 1.00 0.00 C ATOM 389 OH TYR A 27 -13.104 -10.705 3.624 1.00 0.00 O ATOM 0 H TYR A 27 -5.716 -8.513 3.780 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.140 -10.861 4.081 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.487 -8.386 2.885 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.477 -9.461 1.501 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.016 -9.123 4.903 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.500 -10.483 0.844 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.391 -9.676 5.380 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.887 -11.019 1.303 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.517 -11.064 2.811 1.00 0.00 H new ATOM 399 N ILE A 28 -5.170 -10.964 1.399 1.00 0.00 N ATOM 400 CA ILE A 28 -4.517 -11.905 0.480 1.00 0.00 C ATOM 401 C ILE A 28 -3.734 -12.984 1.230 1.00 0.00 C ATOM 402 O ILE A 28 -3.879 -14.155 0.896 1.00 0.00 O ATOM 403 CB ILE A 28 -3.673 -11.151 -0.576 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.080 -11.557 -2.008 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.146 -11.250 -0.396 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.876 -10.405 -2.999 1.00 0.00 C ATOM 0 H ILE A 28 -4.908 -9.989 1.254 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.292 -12.440 -0.069 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.908 -10.100 -0.410 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.492 -12.418 -2.324 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.126 -11.865 -2.017 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.649 -10.688 -1.187 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.866 -10.837 0.573 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.841 -12.295 -0.447 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.173 -10.727 -3.997 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.485 -9.553 -2.697 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.825 -10.115 -3.009 1.00 0.00 H new