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= -0.152 X(o=-0.15,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N TYR A 20 -4.955 0.783 3.245 1.00 0.00 N ATOM 267 CA TYR A 20 -5.698 0.065 2.209 1.00 0.00 C ATOM 268 C TYR A 20 -4.864 -1.041 1.555 1.00 0.00 C ATOM 269 O TYR A 20 -5.258 -2.208 1.539 1.00 0.00 O ATOM 270 CB TYR A 20 -6.165 1.080 1.158 1.00 0.00 C ATOM 271 CG TYR A 20 -6.989 0.492 0.034 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.260 -0.029 0.316 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.490 0.468 -1.287 1.00 0.00 C ATOM 274 CE1 TYR A 20 -9.033 -0.594 -0.717 1.00 0.00 C ATOM 275 CE2 TYR A 20 -7.255 -0.075 -2.318 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.529 -0.624 -2.038 1.00 0.00 C ATOM 277 OH TYR A 20 -9.258 -1.204 -3.024 1.00 0.00 O ATOM 0 HA TYR A 20 -6.554 -0.427 2.671 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.752 1.853 1.655 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.290 1.569 0.731 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.646 0.003 1.324 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.511 0.872 -1.499 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.009 -1.003 -0.501 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.876 -0.077 -3.329 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.771 -1.140 -3.872 1.00 0.00 H new ATOM 287 N ALA A 21 -3.684 -0.682 1.046 1.00 0.00 N ATOM 288 CA ALA A 21 -2.733 -1.604 0.441 1.00 0.00 C ATOM 289 C ALA A 21 -2.336 -2.700 1.437 1.00 0.00 C ATOM 290 O ALA A 21 -2.173 -3.844 1.019 1.00 0.00 O ATOM 291 CB ALA A 21 -1.508 -0.819 -0.059 1.00 0.00 C ATOM 0 H ALA A 21 -3.359 0.285 1.045 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.197 -2.098 -0.413 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.795 -1.508 -0.512 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.824 -0.084 -0.800 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.036 -0.308 0.780 1.00 0.00 H new ATOM 297 N ALA A 22 -2.255 -2.370 2.739 1.00 0.00 N ATOM 298 CA ALA A 22 -1.977 -3.312 3.823 1.00 0.00 C ATOM 299 C ALA A 22 -3.161 -4.247 4.081 1.00 0.00 C ATOM 300 O ALA A 22 -2.943 -5.445 4.130 1.00 0.00 O ATOM 301 CB ALA A 22 -1.601 -2.573 5.116 1.00 0.00 C ATOM 0 H ALA A 22 -2.386 -1.413 3.068 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.129 -3.919 3.505 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.400 -3.298 5.904 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.711 -1.968 4.944 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.425 -1.927 5.419 1.00 0.00 H new ATOM 307 N ASP A 23 -4.389 -3.727 4.218 1.00 0.00 N ATOM 308 CA ASP A 23 -5.617 -4.522 4.312 1.00 0.00 C ATOM 309 C ASP A 23 -5.681 -5.514 3.165 1.00 0.00 C ATOM 310 O ASP A 23 -5.904 -6.701 3.391 1.00 0.00 O ATOM 311 CB ASP A 23 -6.868 -3.620 4.293 1.00 0.00 C ATOM 312 CG ASP A 23 -7.542 -3.529 5.661 1.00 0.00 C ATOM 313 OD1 ASP A 23 -8.023 -4.580 6.125 1.00 0.00 O ATOM 314 OD2 ASP A 23 -7.601 -2.418 6.217 1.00 0.00 O ATOM 0 H ASP A 23 -4.557 -2.722 4.267 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.599 -5.061 5.259 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.587 -2.620 3.963 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.581 -4.007 3.565 1.00 0.00 H new ATOM 319 N LEU A 24 -5.422 -5.049 1.937 1.00 0.00 N ATOM 320 CA LEU A 24 -5.424 -5.923 0.768 1.00 0.00 C ATOM 321 C LEU A 24 -4.281 -6.953 0.817 1.00 0.00 C ATOM 322 O LEU A 24 -4.513 -8.138 0.544 1.00 0.00 O ATOM 323 CB LEU A 24 -5.445 -5.080 -0.523 1.00 0.00 C ATOM 324 CG LEU A 24 -6.719 -4.219 -0.743 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.906 -3.929 -2.240 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.005 -4.835 -0.180 1.00 0.00 C ATOM 0 H LEU A 24 -5.209 -4.073 1.732 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.337 -6.519 0.774 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.578 -4.419 -0.518 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.330 -5.750 -1.375 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.551 -3.298 -0.184 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.802 -3.325 -2.384 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.038 -3.387 -2.617 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.011 -4.869 -2.782 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.844 -4.168 -0.377 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.186 -5.798 -0.657 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.900 -4.977 0.896 1.00 0.00 H new ATOM 338 N ARG A 25 -3.077 -6.545 1.246 1.00 0.00 N ATOM 339 CA ARG A 25 -1.936 -7.438 1.506 1.00 0.00 C ATOM 340 C ARG A 25 -2.178 -8.434 2.643 1.00 0.00 C ATOM 341 O ARG A 25 -1.613 -9.525 2.620 1.00 0.00 O ATOM 342 CB ARG A 25 -0.684 -6.591 1.803 1.00 0.00 C ATOM 343 CG ARG A 25 0.277 -6.517 0.607 1.00 0.00 C ATOM 344 CD ARG A 25 1.519 -7.372 0.879 1.00 0.00 C ATOM 345 NE ARG A 25 2.330 -7.570 -0.334 1.00 0.00 N ATOM 346 CZ ARG A 25 2.127 -8.482 -1.272 1.00 0.00 C ATOM 347 NH1 ARG A 25 1.154 -9.363 -1.176 1.00 0.00 N ATOM 348 NH2 ARG A 25 2.900 -8.528 -2.332 1.00 0.00 N ATOM 0 H ARG A 25 -2.864 -5.564 1.426 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.793 -8.037 0.607 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.990 -5.583 2.081 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.159 -7.013 2.660 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.225 -6.867 -0.295 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.570 -5.482 0.429 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.127 -6.894 1.647 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.213 -8.341 1.272 1.00 0.00 H new ATOM 0 HE ARG A 25 3.125 -6.944 -0.464 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.535 -9.353 -0.365 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.019 -10.056 -1.913 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.662 -7.859 -2.437 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.738 -9.233 -3.051 1.00 0.00 H new ATOM 362 N HIS A 26 -3.011 -8.076 3.620 1.00 0.00 N ATOM 363 CA HIS A 26 -3.392 -8.905 4.752 1.00 0.00 C ATOM 364 C HIS A 26 -4.455 -9.923 4.324 1.00 0.00 C ATOM 365 O HIS A 26 -4.263 -11.117 4.539 1.00 0.00 O ATOM 366 CB HIS A 26 -3.905 -8.025 5.890 1.00 0.00 C ATOM 367 CG HIS A 26 -4.256 -8.816 7.120 1.00 0.00 C ATOM 368 ND1 HIS A 26 -3.409 -9.126 8.146 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.466 -9.413 7.383 1.00 0.00 C ATOM 370 CE1 HIS A 26 -4.094 -9.869 9.031 1.00 0.00 C ATOM 371 NE2 HIS A 26 -5.343 -10.067 8.612 1.00 0.00 N ATOM 0 H HIS A 26 -3.456 -7.158 3.640 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.520 -9.453 5.108 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.146 -7.285 6.143 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.784 -7.477 5.552 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.346 -9.382 6.758 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.688 -10.253 9.955 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.070 -10.595 9.095 1.00 0.00 H new ATOM 378 N TYR A 27 -5.529 -9.447 3.684 1.00 0.00 N ATOM 379 CA TYR A 27 -6.596 -10.283 3.127 1.00 0.00 C ATOM 380 C TYR A 27 -6.007 -11.394 2.273 1.00 0.00 C ATOM 381 O TYR A 27 -6.351 -12.547 2.480 1.00 0.00 O ATOM 382 CB TYR A 27 -7.584 -9.442 2.303 1.00 0.00 C ATOM 383 CG TYR A 27 -9.041 -9.758 2.590 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.684 -9.092 3.652 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.752 -10.688 1.803 1.00 0.00 C ATOM 386 CE1 TYR A 27 -11.038 -9.337 3.924 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.110 -10.942 2.073 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.759 -10.268 3.132 1.00 0.00 C ATOM 389 OH TYR A 27 -13.070 -10.508 3.407 1.00 0.00 O ATOM 0 H TYR A 27 -5.683 -8.450 3.536 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.143 -10.730 3.957 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.404 -8.386 2.504 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.388 -9.603 1.243 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.132 -8.390 4.259 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.255 -11.204 0.995 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.530 -8.819 4.734 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.656 -11.652 1.470 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.421 -11.169 2.774 1.00 0.00 H new ATOM 399 N ILE A 28 -5.086 -11.072 1.355 1.00 0.00 N ATOM 400 CA ILE A 28 -4.431 -12.073 0.502 1.00 0.00 C ATOM 401 C ILE A 28 -3.677 -13.121 1.328 1.00 0.00 C ATOM 402 O ILE A 28 -3.843 -14.311 1.084 1.00 0.00 O ATOM 403 CB ILE A 28 -3.547 -11.367 -0.557 1.00 0.00 C ATOM 404 CG1 ILE A 28 -3.865 -11.885 -1.978 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.032 -11.454 -0.319 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.697 -10.777 -3.026 1.00 0.00 C ATOM 0 H ILE A 28 -4.775 -10.116 1.183 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.194 -12.634 -0.038 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.808 -10.314 -0.456 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.206 -12.719 -2.219 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.886 -12.266 -2.009 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.508 -10.928 -1.117 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.787 -10.996 0.639 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.724 -12.500 -0.311 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.928 -11.173 -4.015 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.375 -9.954 -2.798 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.669 -10.415 -3.011 1.00 0.00 H new