USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 289 N LEU A 20 -4.652 -2.954 -3.060 1.00 0.00 N ATOM 290 CA LEU A 20 -4.236 -2.229 -4.254 1.00 0.00 C ATOM 291 C LEU A 20 -3.142 -1.222 -3.915 1.00 0.00 C ATOM 292 O LEU A 20 -2.289 -0.912 -4.748 1.00 0.00 O ATOM 293 CB LEU A 20 -5.434 -1.512 -4.884 1.00 0.00 C ATOM 294 CG LEU A 20 -5.497 -1.579 -6.410 1.00 0.00 C ATOM 295 CD1 LEU A 20 -4.232 -1.001 -7.023 1.00 0.00 C ATOM 296 CD2 LEU A 20 -5.710 -3.012 -6.872 1.00 0.00 C ATOM 0 HA LEU A 20 -3.838 -2.947 -4.971 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.350 -1.942 -4.478 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.412 -0.465 -4.582 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.344 -0.981 -6.746 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.296 -1.058 -8.110 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.124 0.040 -6.720 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.368 -1.571 -6.680 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.752 -3.041 -7.961 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.884 -3.633 -6.524 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.646 -3.391 -6.462 1.00 0.00 H new ATOM 308 N ARG A 21 -3.173 -0.716 -2.686 1.00 0.00 N ATOM 309 CA ARG A 21 -2.187 0.251 -2.236 1.00 0.00 C ATOM 310 C ARG A 21 -1.060 -0.435 -1.477 1.00 0.00 C ATOM 311 O ARG A 21 0.083 0.021 -1.499 1.00 0.00 O ATOM 312 CB ARG A 21 -2.842 1.318 -1.359 1.00 0.00 C ATOM 313 CG ARG A 21 -3.374 2.506 -2.142 1.00 0.00 C ATOM 314 CD ARG A 21 -2.259 3.466 -2.527 1.00 0.00 C ATOM 315 NE ARG A 21 -2.768 4.799 -2.839 1.00 0.00 N ATOM 316 CZ ARG A 21 -3.153 5.680 -1.919 1.00 0.00 C ATOM 317 NH1 ARG A 21 -3.093 5.373 -0.629 1.00 0.00 N ATOM 318 NH2 ARG A 21 -3.600 6.873 -2.289 1.00 0.00 N ATOM 0 H ARG A 21 -3.873 -0.962 -1.986 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.763 0.734 -3.116 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.661 0.865 -0.801 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.115 1.672 -0.628 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.878 2.153 -3.042 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.118 3.032 -1.545 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.541 3.534 -1.710 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.723 3.071 -3.390 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.832 5.071 -3.820 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.750 4.457 -0.338 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.390 6.053 0.071 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.649 7.115 -3.279 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.895 7.548 -1.584 1.00 0.00 H new ATOM 332 N ASP A 22 -1.387 -1.534 -0.811 1.00 0.00 N ATOM 333 CA ASP A 22 -0.394 -2.279 -0.054 1.00 0.00 C ATOM 334 C ASP A 22 0.543 -3.012 -0.994 1.00 0.00 C ATOM 335 O ASP A 22 1.733 -3.157 -0.717 1.00 0.00 O ATOM 336 CB ASP A 22 -1.068 -3.261 0.905 1.00 0.00 C ATOM 337 CG ASP A 22 -1.196 -2.702 2.310 1.00 0.00 C ATOM 338 OD1 ASP A 22 -0.161 -2.314 2.890 1.00 0.00 O ATOM 339 OD2 ASP A 22 -2.330 -2.653 2.827 1.00 0.00 O ATOM 0 H ASP A 22 -2.328 -1.927 -0.780 1.00 0.00 H new ATOM 0 HA ASP A 22 0.189 -1.573 0.537 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.058 -3.513 0.526 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.493 -4.187 0.936 1.00 0.00 H new ATOM 344 N TYR A 23 0.005 -3.447 -2.122 1.00 0.00 N ATOM 345 CA TYR A 23 0.805 -4.138 -3.120 1.00 0.00 C ATOM 346 C TYR A 23 1.892 -3.205 -3.625 1.00 0.00 C ATOM 347 O TYR A 23 2.988 -3.637 -3.984 1.00 0.00 O ATOM 348 CB TYR A 23 -0.071 -4.615 -4.281 1.00 0.00 C ATOM 349 CG TYR A 23 0.585 -5.674 -5.138 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.153 -6.805 -4.566 1.00 0.00 C ATOM 351 CD2 TYR A 23 0.635 -5.542 -6.520 1.00 0.00 C ATOM 352 CE1 TYR A 23 1.754 -7.775 -5.345 1.00 0.00 C ATOM 353 CE2 TYR A 23 1.234 -6.508 -7.308 1.00 0.00 C ATOM 354 CZ TYR A 23 1.792 -7.621 -6.716 1.00 0.00 C ATOM 355 OH TYR A 23 2.389 -8.584 -7.495 1.00 0.00 O ATOM 0 H TYR A 23 -0.978 -3.335 -2.369 1.00 0.00 H new ATOM 0 HA TYR A 23 1.264 -5.015 -2.664 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.005 -5.010 -3.882 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.327 -3.760 -4.907 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.124 -6.928 -3.493 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.199 -4.671 -6.987 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.191 -8.648 -4.884 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.264 -6.391 -8.381 1.00 0.00 H new ATOM 0 HH TYR A 23 2.330 -8.325 -8.438 1.00 0.00 H new ATOM 365 N LEU A 24 1.580 -1.915 -3.622 1.00 0.00 N ATOM 366 CA LEU A 24 2.524 -0.900 -4.046 1.00 0.00 C ATOM 367 C LEU A 24 3.501 -0.593 -2.919 1.00 0.00 C ATOM 368 O LEU A 24 4.639 -0.192 -3.159 1.00 0.00 O ATOM 369 CB LEU A 24 1.787 0.372 -4.477 1.00 0.00 C ATOM 370 CG LEU A 24 2.065 0.826 -5.911 1.00 0.00 C ATOM 371 CD1 LEU A 24 1.176 2.003 -6.280 1.00 0.00 C ATOM 372 CD2 LEU A 24 3.533 1.193 -6.078 1.00 0.00 C ATOM 0 H LEU A 24 0.674 -1.550 -3.328 1.00 0.00 H new ATOM 0 HA LEU A 24 3.083 -1.278 -4.902 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.715 0.208 -4.365 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.059 1.179 -3.797 1.00 0.00 H new ATOM 0 HG LEU A 24 1.837 -0.001 -6.584 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.388 2.312 -7.304 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.130 1.708 -6.199 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.372 2.834 -5.602 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.713 1.514 -7.104 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.785 2.004 -5.395 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.153 0.325 -5.855 1.00 0.00 H new ATOM 384 N ARG A 25 3.045 -0.792 -1.684 1.00 0.00 N ATOM 385 CA ARG A 25 3.875 -0.549 -0.517 1.00 0.00 C ATOM 386 C ARG A 25 4.878 -1.680 -0.320 1.00 0.00 C ATOM 387 O ARG A 25 5.963 -1.477 0.223 1.00 0.00 O ATOM 388 CB ARG A 25 3.005 -0.391 0.734 1.00 0.00 C ATOM 389 CG ARG A 25 3.347 0.839 1.562 1.00 0.00 C ATOM 390 CD ARG A 25 2.260 1.900 1.465 1.00 0.00 C ATOM 391 NE ARG A 25 1.536 2.058 2.724 1.00 0.00 N ATOM 392 CZ ARG A 25 1.995 2.751 3.764 1.00 0.00 C ATOM 393 NH1 ARG A 25 3.180 3.346 3.702 1.00 0.00 N ATOM 394 NH2 ARG A 25 1.269 2.848 4.869 1.00 0.00 N ATOM 0 H ARG A 25 2.104 -1.121 -1.471 1.00 0.00 H new ATOM 0 HA ARG A 25 4.428 0.376 -0.680 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.958 -0.337 0.434 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.113 -1.279 1.356 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.482 0.550 2.604 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.295 1.256 1.221 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.708 2.853 1.182 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.559 1.630 0.675 1.00 0.00 H new ATOM 0 HE ARG A 25 0.624 1.610 2.812 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.743 3.273 2.855 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.527 3.876 4.502 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.358 2.392 4.923 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.621 3.379 5.666 1.00 0.00 H new ATOM 408 N GLN A 26 4.503 -2.871 -0.768 1.00 0.00 N ATOM 409 CA GLN A 26 5.360 -4.039 -0.647 1.00 0.00 C ATOM 410 C GLN A 26 6.166 -4.267 -1.922 1.00 0.00 C ATOM 411 O GLN A 26 7.183 -4.959 -1.907 1.00 0.00 O ATOM 412 CB GLN A 26 4.528 -5.281 -0.324 1.00 0.00 C ATOM 413 CG GLN A 26 4.339 -5.519 1.164 1.00 0.00 C ATOM 414 CD GLN A 26 3.362 -6.641 1.457 1.00 0.00 C ATOM 415 OE1 GLN A 26 3.212 -7.571 0.664 1.00 0.00 O ATOM 416 NE2 GLN A 26 2.691 -6.558 2.601 1.00 0.00 N ATOM 0 H GLN A 26 3.607 -3.052 -1.220 1.00 0.00 H new ATOM 0 HA GLN A 26 6.058 -3.857 0.170 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.550 -5.185 -0.795 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.009 -6.154 -0.764 1.00 0.00 H new ATOM 0 HG2 GLN A 26 5.303 -5.755 1.616 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.983 -4.601 1.632 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.848 -5.769 3.228 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.019 -7.283 2.852 1.00 0.00 H new ATOM 425 N ILE A 27 5.711 -3.677 -3.024 1.00 0.00 N ATOM 426 CA ILE A 27 6.399 -3.815 -4.301 1.00 0.00 C ATOM 427 C ILE A 27 7.887 -3.519 -4.145 1.00 0.00 C ATOM 428 O ILE A 27 8.737 -4.233 -4.677 1.00 0.00 O ATOM 429 CB ILE A 27 5.779 -2.885 -5.374 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.717 -3.601 -6.725 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.544 -1.570 -5.499 1.00 0.00 C ATOM 432 CD1 ILE A 27 4.389 -3.440 -7.432 1.00 0.00 C ATOM 0 H ILE A 27 4.870 -3.100 -3.057 1.00 0.00 H new ATOM 0 HA ILE A 27 6.279 -4.846 -4.633 1.00 0.00 H new ATOM 0 HB ILE A 27 4.766 -2.642 -5.054 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.510 -3.218 -7.367 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.913 -4.663 -6.574 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.076 -0.948 -6.262 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.526 -1.047 -4.543 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.577 -1.775 -5.781 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.416 -3.973 -8.382 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.593 -3.849 -6.809 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.200 -2.382 -7.614 1.00 0.00 H new ATOM 444 N ASN A 28 8.186 -2.460 -3.403 1.00 0.00 N ATOM 445 CA ASN A 28 9.561 -2.060 -3.162 1.00 0.00 C ATOM 446 C ASN A 28 10.211 -2.954 -2.112 1.00 0.00 C ATOM 447 O ASN A 28 11.430 -3.122 -2.101 1.00 0.00 O ATOM 448 CB ASN A 28 9.625 -0.597 -2.720 1.00 0.00 C ATOM 449 CG ASN A 28 11.015 -0.010 -2.863 1.00 0.00 C ATOM 450 OD1 ASN A 28 11.417 0.409 -3.949 1.00 0.00 O ATOM 451 ND2 ASN A 28 11.759 0.023 -1.763 1.00 0.00 N ATOM 0 H ASN A 28 7.490 -1.863 -2.957 1.00 0.00 H new ATOM 0 HA ASN A 28 10.112 -2.169 -4.096 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.923 -0.010 -3.313 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.306 -0.520 -1.680 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.704 0.407 -1.797 1.00 0.00 H new ATOM 0 HD22 ASN A 28 11.386 -0.335 -0.884 1.00 0.00 H new ATOM 458 N GLU A 29 9.394 -3.541 -1.239 1.00 0.00 N ATOM 459 CA GLU A 29 9.911 -4.425 -0.209 1.00 0.00 C ATOM 460 C GLU A 29 9.928 -5.868 -0.700 1.00 0.00 C ATOM 461 O GLU A 29 9.843 -6.812 0.085 1.00 0.00 O ATOM 462 CB GLU A 29 9.091 -4.303 1.076 1.00 0.00 C ATOM 463 CG GLU A 29 9.927 -3.965 2.300 1.00 0.00 C ATOM 464 CD GLU A 29 9.674 -2.561 2.811 1.00 0.00 C ATOM 465 OE1 GLU A 29 10.035 -1.597 2.102 1.00 0.00 O ATOM 466 OE2 GLU A 29 9.114 -2.423 3.920 1.00 0.00 O ATOM 0 H GLU A 29 8.381 -3.419 -1.228 1.00 0.00 H new ATOM 0 HA GLU A 29 10.935 -4.125 0.013 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.331 -3.533 0.941 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.566 -5.242 1.253 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.709 -4.681 3.093 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.983 -4.073 2.055 1.00 0.00 H new ATOM 473 N TYR A 30 10.057 -6.012 -2.009 1.00 0.00 N ATOM 474 CA TYR A 30 10.111 -7.312 -2.648 1.00 0.00 C ATOM 475 C TYR A 30 11.329 -7.394 -3.555 1.00 0.00 C ATOM 476 O TYR A 30 11.932 -8.454 -3.712 1.00 0.00 O ATOM 477 CB TYR A 30 8.833 -7.574 -3.448 1.00 0.00 C ATOM 478 CG TYR A 30 8.723 -8.991 -3.965 1.00 0.00 C ATOM 479 CD1 TYR A 30 8.825 -10.075 -3.103 1.00 0.00 C ATOM 480 CD2 TYR A 30 8.517 -9.244 -5.316 1.00 0.00 C ATOM 481 CE1 TYR A 30 8.726 -11.372 -3.571 1.00 0.00 C ATOM 482 CE2 TYR A 30 8.415 -10.536 -5.791 1.00 0.00 C ATOM 483 CZ TYR A 30 8.521 -11.596 -4.915 1.00 0.00 C ATOM 484 OH TYR A 30 8.421 -12.885 -5.386 1.00 0.00 O ATOM 0 H TYR A 30 10.127 -5.228 -2.657 1.00 0.00 H new ATOM 0 HA TYR A 30 10.192 -8.077 -1.876 1.00 0.00 H new ATOM 0 HB2 TYR A 30 7.970 -7.357 -2.819 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.794 -6.884 -4.291 1.00 0.00 H new ATOM 0 HD1 TYR A 30 8.984 -9.902 -2.049 1.00 0.00 H new ATOM 0 HD2 TYR A 30 8.435 -8.416 -6.005 1.00 0.00 H new ATOM 0 HE1 TYR A 30 8.809 -12.204 -2.888 1.00 0.00 H new ATOM 0 HE2 TYR A 30 8.253 -10.716 -6.844 1.00 0.00 H new ATOM 0 HH TYR A 30 8.276 -12.869 -6.355 1.00 0.00 H new ATOM 494 N PHE A 31 11.692 -6.257 -4.138 1.00 0.00 N ATOM 495 CA PHE A 31 12.841 -6.179 -5.017 1.00 0.00 C ATOM 496 C PHE A 31 13.993 -5.433 -4.342 1.00 0.00 C ATOM 497 O PHE A 31 15.113 -5.417 -4.851 1.00 0.00 O ATOM 498 CB PHE A 31 12.464 -5.485 -6.327 1.00 0.00 C ATOM 499 CG PHE A 31 11.671 -6.355 -7.259 1.00 0.00 C ATOM 500 CD1 PHE A 31 12.055 -7.664 -7.503 1.00 0.00 C ATOM 501 CD2 PHE A 31 10.539 -5.864 -7.892 1.00 0.00 C ATOM 502 CE1 PHE A 31 11.327 -8.467 -8.360 1.00 0.00 C ATOM 503 CE2 PHE A 31 9.807 -6.664 -8.751 1.00 0.00 C ATOM 504 CZ PHE A 31 10.203 -7.967 -8.984 1.00 0.00 C ATOM 0 H PHE A 31 11.199 -5.373 -4.013 1.00 0.00 H new ATOM 0 HA PHE A 31 13.169 -7.195 -5.236 1.00 0.00 H new ATOM 0 HB2 PHE A 31 11.887 -4.588 -6.101 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.374 -5.160 -6.832 1.00 0.00 H new ATOM 0 HD1 PHE A 31 12.934 -8.061 -7.017 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.226 -4.846 -7.712 1.00 0.00 H new ATOM 0 HE1 PHE A 31 11.638 -9.485 -8.541 1.00 0.00 H new ATOM 0 HE2 PHE A 31 8.927 -6.271 -9.239 1.00 0.00 H new ATOM 0 HZ PHE A 31 9.633 -8.593 -9.654 1.00 0.00 H new