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=-0.00722 X(o=-0.0072,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N TYR A 20 -4.809 0.701 2.812 1.00 0.00 N ATOM 267 CA TYR A 20 -5.604 0.002 1.794 1.00 0.00 C ATOM 268 C TYR A 20 -4.815 -1.161 1.187 1.00 0.00 C ATOM 269 O TYR A 20 -5.235 -2.313 1.244 1.00 0.00 O ATOM 270 CB TYR A 20 -6.003 1.015 0.709 1.00 0.00 C ATOM 271 CG TYR A 20 -6.791 0.430 -0.451 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.175 0.202 -0.302 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.153 0.103 -1.663 1.00 0.00 C ATOM 274 CE1 TYR A 20 -8.915 -0.343 -1.368 1.00 0.00 C ATOM 275 CE2 TYR A 20 -6.889 -0.456 -2.726 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.275 -0.681 -2.575 1.00 0.00 C ATOM 277 OH TYR A 20 -9.000 -1.248 -3.575 1.00 0.00 O ATOM 0 HA TYR A 20 -6.498 -0.419 2.253 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.595 1.805 1.170 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.099 1.481 0.317 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.666 0.445 0.629 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.094 0.282 -1.778 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -9.978 -0.502 -1.259 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.396 -0.711 -3.652 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.417 -1.422 -4.343 1.00 0.00 H new ATOM 287 N ALA A 21 -3.621 -0.849 0.663 1.00 0.00 N ATOM 288 CA ALA A 21 -2.722 -1.852 0.097 1.00 0.00 C ATOM 289 C ALA A 21 -2.343 -2.928 1.127 1.00 0.00 C ATOM 290 O ALA A 21 -2.190 -4.088 0.754 1.00 0.00 O ATOM 291 CB ALA A 21 -1.485 -1.166 -0.497 1.00 0.00 C ATOM 0 H ALA A 21 -3.257 0.103 0.622 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.246 -2.371 -0.706 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.818 -1.919 -0.918 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.794 -0.475 -1.282 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.963 -0.616 0.286 1.00 0.00 H new ATOM 297 N ALA A 22 -2.241 -2.555 2.411 1.00 0.00 N ATOM 298 CA ALA A 22 -1.928 -3.421 3.546 1.00 0.00 C ATOM 299 C ALA A 22 -3.098 -4.327 3.921 1.00 0.00 C ATOM 300 O ALA A 22 -2.885 -5.519 4.085 1.00 0.00 O ATOM 301 CB ALA A 22 -1.486 -2.565 4.744 1.00 0.00 C ATOM 0 H ALA A 22 -2.383 -1.586 2.696 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.109 -4.078 3.253 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.253 -3.214 5.589 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.600 -1.990 4.473 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.290 -1.884 5.021 1.00 0.00 H new ATOM 307 N ASP A 23 -4.318 -3.795 4.040 1.00 0.00 N ATOM 308 CA ASP A 23 -5.538 -4.563 4.272 1.00 0.00 C ATOM 309 C ASP A 23 -5.693 -5.615 3.180 1.00 0.00 C ATOM 310 O ASP A 23 -5.852 -6.795 3.486 1.00 0.00 O ATOM 311 CB ASP A 23 -6.770 -3.639 4.345 1.00 0.00 C ATOM 312 CG ASP A 23 -7.541 -3.916 5.646 1.00 0.00 C ATOM 313 OD1 ASP A 23 -8.293 -4.913 5.672 1.00 0.00 O ATOM 314 OD2 ASP A 23 -7.285 -3.186 6.632 1.00 0.00 O ATOM 0 H ASP A 23 -4.485 -2.791 3.975 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.462 -5.069 5.235 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.458 -2.595 4.310 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.416 -3.808 3.484 1.00 0.00 H new ATOM 319 N LEU A 24 -5.532 -5.209 1.913 1.00 0.00 N ATOM 320 CA LEU A 24 -5.590 -6.140 0.790 1.00 0.00 C ATOM 321 C LEU A 24 -4.450 -7.169 0.837 1.00 0.00 C ATOM 322 O LEU A 24 -4.696 -8.349 0.585 1.00 0.00 O ATOM 323 CB LEU A 24 -5.653 -5.367 -0.538 1.00 0.00 C ATOM 324 CG LEU A 24 -6.900 -4.464 -0.736 1.00 0.00 C ATOM 325 CD1 LEU A 24 -7.186 -4.304 -2.224 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.180 -4.984 -0.061 1.00 0.00 C ATOM 0 H LEU A 24 -5.361 -4.240 1.645 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.508 -6.723 0.869 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.761 -4.745 -0.617 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.614 -6.085 -1.357 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.648 -3.517 -0.259 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.062 -3.670 -2.360 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.326 -3.845 -2.712 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.375 -5.283 -2.666 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.999 -4.291 -0.252 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.432 -5.964 -0.466 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.017 -5.066 1.014 1.00 0.00 H new ATOM 338 N ARG A 25 -3.235 -6.773 1.243 1.00 0.00 N ATOM 339 CA ARG A 25 -2.095 -7.671 1.503 1.00 0.00 C ATOM 340 C ARG A 25 -2.320 -8.632 2.671 1.00 0.00 C ATOM 341 O ARG A 25 -1.818 -9.753 2.630 1.00 0.00 O ATOM 342 CB ARG A 25 -0.825 -6.830 1.748 1.00 0.00 C ATOM 343 CG ARG A 25 0.125 -6.835 0.538 1.00 0.00 C ATOM 344 CD ARG A 25 1.310 -7.761 0.824 1.00 0.00 C ATOM 345 NE ARG A 25 1.952 -8.242 -0.409 1.00 0.00 N ATOM 346 CZ ARG A 25 3.129 -8.846 -0.489 1.00 0.00 C ATOM 347 NH1 ARG A 25 3.875 -9.038 0.577 1.00 0.00 N ATOM 348 NH2 ARG A 25 3.568 -9.288 -1.637 1.00 0.00 N ATOM 0 H ARG A 25 -3.009 -5.791 1.405 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.980 -8.295 0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.111 -5.804 1.977 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.299 -7.217 2.621 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.406 -7.170 -0.353 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.480 -5.824 0.336 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.044 -7.231 1.431 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.969 -8.614 1.410 1.00 0.00 H new ATOM 0 HE ARG A 25 1.445 -8.097 -1.282 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.551 -8.720 1.490 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.777 -9.505 0.490 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.004 -9.169 -2.479 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.475 -9.752 -1.692 1.00 0.00 H new ATOM 362 N HIS A 26 -3.041 -8.206 3.705 1.00 0.00 N ATOM 363 CA HIS A 26 -3.379 -9.005 4.875 1.00 0.00 C ATOM 364 C HIS A 26 -4.472 -10.009 4.528 1.00 0.00 C ATOM 365 O HIS A 26 -4.299 -11.207 4.781 1.00 0.00 O ATOM 366 CB HIS A 26 -3.804 -8.089 6.025 1.00 0.00 C ATOM 367 CG HIS A 26 -3.972 -8.837 7.320 1.00 0.00 C ATOM 368 ND1 HIS A 26 -2.979 -9.079 8.246 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.123 -9.424 7.783 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.526 -9.793 9.249 1.00 0.00 C ATOM 371 NE2 HIS A 26 -4.822 -10.021 9.006 1.00 0.00 N ATOM 0 H HIS A 26 -3.419 -7.260 3.751 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.502 -9.567 5.196 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.059 -7.304 6.156 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.742 -7.598 5.767 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.084 -9.423 7.291 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.994 -10.133 10.125 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.469 -10.535 9.604 1.00 0.00 H new ATOM 378 N TYR A 27 -5.559 -9.539 3.900 1.00 0.00 N ATOM 379 CA TYR A 27 -6.625 -10.375 3.354 1.00 0.00 C ATOM 380 C TYR A 27 -6.031 -11.474 2.479 1.00 0.00 C ATOM 381 O TYR A 27 -6.268 -12.642 2.756 1.00 0.00 O ATOM 382 CB TYR A 27 -7.646 -9.537 2.562 1.00 0.00 C ATOM 383 CG TYR A 27 -9.066 -9.656 3.079 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.495 -8.837 4.141 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.955 -10.571 2.485 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.818 -8.938 4.617 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.276 -10.684 2.965 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.705 -9.863 4.030 1.00 0.00 C ATOM 389 OH TYR A 27 -12.969 -9.999 4.513 1.00 0.00 O ATOM 0 H TYR A 27 -5.720 -8.542 3.757 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.157 -10.836 4.186 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.345 -8.490 2.592 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.623 -9.845 1.517 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.811 -8.132 4.590 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.625 -11.187 1.661 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.151 -8.309 5.429 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.956 -11.395 2.520 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.447 -10.678 3.993 1.00 0.00 H new ATOM 399 N ILE A 28 -5.224 -11.130 1.469 1.00 0.00 N ATOM 400 CA ILE A 28 -4.609 -12.126 0.580 1.00 0.00 C ATOM 401 C ILE A 28 -3.753 -13.136 1.337 1.00 0.00 C ATOM 402 O ILE A 28 -3.813 -14.323 1.030 1.00 0.00 O ATOM 403 CB ILE A 28 -3.830 -11.440 -0.563 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.275 -11.976 -1.940 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.293 -11.512 -0.438 1.00 0.00 C ATOM 406 CD1 ILE A 28 -4.119 -10.912 -3.035 1.00 0.00 C ATOM 0 H ILE A 28 -4.980 -10.165 1.245 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.418 -12.700 0.129 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.085 -10.384 -0.474 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.684 -12.855 -2.198 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.316 -12.296 -1.888 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.835 -11.003 -1.286 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.980 -11.028 0.487 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.977 -12.555 -0.427 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.442 -11.324 -3.991 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.731 -10.044 -2.789 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.074 -10.611 -3.104 1.00 0.00 H new