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 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N TYR A 20 -5.004 0.743 3.094 1.00 0.00 N ATOM 267 CA TYR A 20 -5.687 -0.015 2.035 1.00 0.00 C ATOM 268 C TYR A 20 -4.805 -1.124 1.472 1.00 0.00 C ATOM 269 O TYR A 20 -5.195 -2.291 1.477 1.00 0.00 O ATOM 270 CB TYR A 20 -6.103 0.935 0.903 1.00 0.00 C ATOM 271 CG TYR A 20 -6.663 0.262 -0.340 1.00 0.00 C ATOM 272 CD1 TYR A 20 -5.791 -0.162 -1.369 1.00 0.00 C ATOM 273 CD2 TYR A 20 -8.049 0.070 -0.491 1.00 0.00 C ATOM 274 CE1 TYR A 20 -6.295 -0.748 -2.545 1.00 0.00 C ATOM 275 CE2 TYR A 20 -8.565 -0.516 -1.662 1.00 0.00 C ATOM 276 CZ TYR A 20 -7.687 -0.911 -2.699 1.00 0.00 C ATOM 277 OH TYR A 20 -8.175 -1.434 -3.852 1.00 0.00 O ATOM 0 HA TYR A 20 -6.569 -0.480 2.476 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.851 1.627 1.289 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.237 1.530 0.614 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.725 -0.035 -1.251 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.721 0.375 0.297 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.620 -1.071 -3.324 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.629 -0.664 -1.769 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.152 -1.482 -3.801 1.00 0.00 H new ATOM 287 N ALA A 21 -3.609 -0.764 0.981 1.00 0.00 N ATOM 288 CA ALA A 21 -2.674 -1.743 0.421 1.00 0.00 C ATOM 289 C ALA A 21 -2.348 -2.816 1.466 1.00 0.00 C ATOM 290 O ALA A 21 -2.233 -3.979 1.087 1.00 0.00 O ATOM 291 CB ALA A 21 -1.396 -1.067 -0.085 1.00 0.00 C ATOM 0 H ALA A 21 -3.270 0.198 0.962 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.151 -2.221 -0.435 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.723 -1.821 -0.494 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.649 -0.346 -0.862 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.905 -0.553 0.741 1.00 0.00 H new ATOM 297 N ALA A 22 -2.267 -2.434 2.743 1.00 0.00 N ATOM 298 CA ALA A 22 -2.081 -3.332 3.879 1.00 0.00 C ATOM 299 C ALA A 22 -3.300 -4.222 4.104 1.00 0.00 C ATOM 300 O ALA A 22 -3.122 -5.431 4.171 1.00 0.00 O ATOM 301 CB ALA A 22 -1.757 -2.537 5.145 1.00 0.00 C ATOM 0 H ALA A 22 -2.332 -1.455 3.021 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.238 -3.983 3.647 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.622 -3.223 5.981 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.841 -1.967 4.992 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.577 -1.854 5.365 1.00 0.00 H new ATOM 307 N ASP A 23 -4.515 -3.666 4.185 1.00 0.00 N ATOM 308 CA ASP A 23 -5.761 -4.436 4.285 1.00 0.00 C ATOM 309 C ASP A 23 -5.814 -5.500 3.188 1.00 0.00 C ATOM 310 O ASP A 23 -6.088 -6.667 3.476 1.00 0.00 O ATOM 311 CB ASP A 23 -6.992 -3.506 4.177 1.00 0.00 C ATOM 312 CG ASP A 23 -7.679 -3.184 5.511 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.491 -3.954 6.478 1.00 0.00 O ATOM 314 OD2 ASP A 23 -8.405 -2.163 5.527 1.00 0.00 O ATOM 0 H ASP A 23 -4.662 -2.657 4.183 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.782 -4.925 5.259 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.683 -2.571 3.710 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.721 -3.969 3.512 1.00 0.00 H new ATOM 319 N LEU A 24 -5.494 -5.110 1.950 1.00 0.00 N ATOM 320 CA LEU A 24 -5.485 -6.038 0.826 1.00 0.00 C ATOM 321 C LEU A 24 -4.360 -7.075 0.968 1.00 0.00 C ATOM 322 O LEU A 24 -4.635 -8.270 0.871 1.00 0.00 O ATOM 323 CB LEU A 24 -5.441 -5.280 -0.512 1.00 0.00 C ATOM 324 CG LEU A 24 -6.659 -4.364 -0.825 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.926 -4.314 -2.342 1.00 0.00 C ATOM 326 CD2 LEU A 24 -7.969 -4.740 -0.105 1.00 0.00 C ATOM 0 H LEU A 24 -5.238 -4.154 1.705 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.419 -6.600 0.834 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.539 -4.668 -0.529 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.346 -6.010 -1.316 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.366 -3.388 -0.439 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.782 -3.668 -2.540 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.048 -3.920 -2.853 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.138 -5.319 -2.707 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.755 -4.041 -0.391 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.262 -5.751 -0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.817 -4.694 0.973 1.00 0.00 H new ATOM 338 N ARG A 25 -3.128 -6.648 1.288 1.00 0.00 N ATOM 339 CA ARG A 25 -1.975 -7.524 1.571 1.00 0.00 C ATOM 340 C ARG A 25 -2.227 -8.516 2.706 1.00 0.00 C ATOM 341 O ARG A 25 -1.695 -9.625 2.656 1.00 0.00 O ATOM 342 CB ARG A 25 -0.740 -6.671 1.924 1.00 0.00 C ATOM 343 CG ARG A 25 0.307 -6.621 0.802 1.00 0.00 C ATOM 344 CD ARG A 25 1.529 -7.498 1.126 1.00 0.00 C ATOM 345 NE ARG A 25 1.726 -8.589 0.154 1.00 0.00 N ATOM 346 CZ ARG A 25 2.845 -9.282 -0.015 1.00 0.00 C ATOM 347 NH1 ARG A 25 3.920 -9.042 0.701 1.00 0.00 N ATOM 348 NH2 ARG A 25 2.911 -10.230 -0.924 1.00 0.00 N ATOM 0 H ARG A 25 -2.898 -5.657 1.360 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.806 -8.103 0.663 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.063 -5.656 2.155 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.277 -7.071 2.826 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.144 -6.956 -0.132 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.628 -5.591 0.649 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.422 -6.874 1.150 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.411 -7.923 2.123 1.00 0.00 H new ATOM 0 HE ARG A 25 0.933 -8.832 -0.440 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.908 -8.307 1.408 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.767 -9.591 0.550 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.099 -10.437 -1.505 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.775 -10.758 -1.048 1.00 0.00 H new ATOM 362 N HIS A 26 -2.991 -8.106 3.725 1.00 0.00 N ATOM 363 CA HIS A 26 -3.371 -8.899 4.881 1.00 0.00 C ATOM 364 C HIS A 26 -4.437 -9.919 4.497 1.00 0.00 C ATOM 365 O HIS A 26 -4.222 -11.112 4.721 1.00 0.00 O ATOM 366 CB HIS A 26 -3.866 -7.975 6.009 1.00 0.00 C ATOM 367 CG HIS A 26 -3.865 -8.646 7.347 1.00 0.00 C ATOM 368 ND1 HIS A 26 -2.757 -8.824 8.144 1.00 0.00 N ATOM 369 CD2 HIS A 26 -4.947 -9.166 8.011 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.161 -9.436 9.268 1.00 0.00 C ATOM 371 NE2 HIS A 26 -4.486 -9.649 9.239 1.00 0.00 N ATOM 0 H HIS A 26 -3.376 -7.162 3.759 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.500 -9.446 5.243 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.233 -7.089 6.051 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.876 -7.635 5.778 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -5.965 -9.196 7.652 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.510 -9.718 10.083 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.048 -10.081 9.972 1.00 0.00 H new ATOM 378 N TYR A 27 -5.535 -9.459 3.874 1.00 0.00 N ATOM 379 CA TYR A 27 -6.562 -10.318 3.290 1.00 0.00 C ATOM 380 C TYR A 27 -5.908 -11.395 2.420 1.00 0.00 C ATOM 381 O TYR A 27 -6.007 -12.559 2.781 1.00 0.00 O ATOM 382 CB TYR A 27 -7.602 -9.512 2.489 1.00 0.00 C ATOM 383 CG TYR A 27 -8.961 -9.411 3.153 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.842 -10.508 3.085 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.353 -8.228 3.805 1.00 0.00 C ATOM 386 CE1 TYR A 27 -11.125 -10.419 3.656 1.00 0.00 C ATOM 387 CE2 TYR A 27 -10.636 -8.135 4.387 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.527 -9.228 4.306 1.00 0.00 C ATOM 389 OH TYR A 27 -12.783 -9.125 4.822 1.00 0.00 O ATOM 0 H TYR A 27 -5.731 -8.464 3.764 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.101 -10.801 4.105 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.216 -8.506 2.324 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.723 -9.972 1.508 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.532 -11.419 2.594 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.673 -7.391 3.860 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.802 -11.258 3.598 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.936 -7.229 4.893 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.896 -8.243 5.235 1.00 0.00 H new ATOM 399 N ILE A 28 -5.202 -11.022 1.347 1.00 0.00 N ATOM 400 CA ILE A 28 -4.574 -11.956 0.394 1.00 0.00 C ATOM 401 C ILE A 28 -3.739 -13.034 1.110 1.00 0.00 C ATOM 402 O ILE A 28 -3.852 -14.218 0.789 1.00 0.00 O ATOM 403 CB ILE A 28 -3.799 -11.159 -0.688 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.254 -11.563 -2.094 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.266 -11.201 -0.552 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.944 -10.480 -3.142 1.00 0.00 C ATOM 0 H ILE A 28 -5.045 -10.043 1.108 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.349 -12.519 -0.126 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.058 -10.114 -0.517 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.762 -12.493 -2.379 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.326 -11.759 -2.084 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.814 -10.616 -1.353 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.975 -10.784 0.412 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.923 -12.233 -0.619 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.285 -10.814 -4.122 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.457 -9.557 -2.874 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.869 -10.301 -3.174 1.00 0.00 H new