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) USER MOD Single : A 28 ASN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 289 N LEU A 20 -4.053 -3.254 -2.958 1.00 0.00 N ATOM 290 CA LEU A 20 -3.809 -2.408 -4.121 1.00 0.00 C ATOM 291 C LEU A 20 -2.905 -1.239 -3.752 1.00 0.00 C ATOM 292 O LEU A 20 -2.074 -0.807 -4.550 1.00 0.00 O ATOM 293 CB LEU A 20 -5.133 -1.889 -4.690 1.00 0.00 C ATOM 294 CG LEU A 20 -5.164 -1.727 -6.210 1.00 0.00 C ATOM 295 CD1 LEU A 20 -4.009 -0.856 -6.677 1.00 0.00 C ATOM 296 CD2 LEU A 20 -5.119 -3.087 -6.890 1.00 0.00 C ATOM 0 HA LEU A 20 -3.310 -3.008 -4.882 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.930 -2.572 -4.396 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.355 -0.925 -4.232 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.097 -1.235 -6.486 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.047 -0.752 -7.761 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.086 0.128 -6.215 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.065 -1.319 -6.390 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.142 -2.954 -7.972 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.203 -3.605 -6.607 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.980 -3.678 -6.579 1.00 0.00 H new ATOM 308 N ARG A 21 -3.071 -0.735 -2.533 1.00 0.00 N ATOM 309 CA ARG A 21 -2.271 0.375 -2.054 1.00 0.00 C ATOM 310 C ARG A 21 -1.001 -0.125 -1.382 1.00 0.00 C ATOM 311 O ARG A 21 0.045 0.519 -1.446 1.00 0.00 O ATOM 312 CB ARG A 21 -3.076 1.241 -1.083 1.00 0.00 C ATOM 313 CG ARG A 21 -2.374 2.531 -0.691 1.00 0.00 C ATOM 314 CD ARG A 21 -2.813 3.693 -1.567 1.00 0.00 C ATOM 315 NE ARG A 21 -3.924 4.434 -0.977 1.00 0.00 N ATOM 316 CZ ARG A 21 -4.473 5.512 -1.530 1.00 0.00 C ATOM 317 NH1 ARG A 21 -4.018 5.978 -2.686 1.00 0.00 N ATOM 318 NH2 ARG A 21 -5.483 6.126 -0.926 1.00 0.00 N ATOM 0 H ARG A 21 -3.755 -1.082 -1.861 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.991 0.984 -2.914 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.037 1.484 -1.537 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.286 0.663 -0.183 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.588 2.760 0.353 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.295 2.399 -0.774 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.971 4.367 -1.724 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.108 3.317 -2.547 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.302 4.106 -0.088 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.243 5.509 -3.155 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.443 6.805 -3.105 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.838 5.771 -0.038 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.904 6.953 -1.350 1.00 0.00 H new ATOM 332 N ASP A 22 -1.099 -1.282 -0.746 1.00 0.00 N ATOM 333 CA ASP A 22 0.047 -1.873 -0.072 1.00 0.00 C ATOM 334 C ASP A 22 1.054 -2.371 -1.091 1.00 0.00 C ATOM 335 O ASP A 22 2.261 -2.349 -0.851 1.00 0.00 O ATOM 336 CB ASP A 22 -0.395 -3.014 0.848 1.00 0.00 C ATOM 337 CG ASP A 22 0.282 -2.958 2.202 1.00 0.00 C ATOM 338 OD1 ASP A 22 1.522 -2.810 2.241 1.00 0.00 O ATOM 339 OD2 ASP A 22 -0.427 -3.061 3.226 1.00 0.00 O ATOM 0 H ASP A 22 -1.957 -1.829 -0.682 1.00 0.00 H new ATOM 0 HA ASP A 22 0.521 -1.107 0.541 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.476 -2.971 0.983 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.171 -3.969 0.372 1.00 0.00 H new ATOM 344 N TYR A 23 0.552 -2.795 -2.241 1.00 0.00 N ATOM 345 CA TYR A 23 1.412 -3.269 -3.312 1.00 0.00 C ATOM 346 C TYR A 23 2.330 -2.144 -3.755 1.00 0.00 C ATOM 347 O TYR A 23 3.469 -2.371 -4.164 1.00 0.00 O ATOM 348 CB TYR A 23 0.580 -3.775 -4.492 1.00 0.00 C ATOM 349 CG TYR A 23 1.321 -4.740 -5.389 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.352 -6.100 -5.104 1.00 0.00 C ATOM 351 CD2 TYR A 23 1.992 -4.290 -6.520 1.00 0.00 C ATOM 352 CE1 TYR A 23 2.030 -6.984 -5.923 1.00 0.00 C ATOM 353 CE2 TYR A 23 2.672 -5.169 -7.342 1.00 0.00 C ATOM 354 CZ TYR A 23 2.687 -6.515 -7.038 1.00 0.00 C ATOM 355 OH TYR A 23 3.363 -7.392 -7.855 1.00 0.00 O ATOM 0 H TYR A 23 -0.445 -2.820 -2.455 1.00 0.00 H new ATOM 0 HA TYR A 23 2.012 -4.101 -2.944 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.317 -4.263 -4.110 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.250 -2.922 -5.085 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.839 -6.472 -4.230 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.982 -3.237 -6.760 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.044 -8.038 -5.689 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.189 -4.804 -8.217 1.00 0.00 H new ATOM 0 HH TYR A 23 3.771 -6.899 -8.598 1.00 0.00 H new ATOM 365 N LEU A 24 1.822 -0.921 -3.649 1.00 0.00 N ATOM 366 CA LEU A 24 2.584 0.257 -4.012 1.00 0.00 C ATOM 367 C LEU A 24 3.532 0.642 -2.886 1.00 0.00 C ATOM 368 O LEU A 24 4.601 1.206 -3.121 1.00 0.00 O ATOM 369 CB LEU A 24 1.649 1.424 -4.335 1.00 0.00 C ATOM 370 CG LEU A 24 2.347 2.702 -4.808 1.00 0.00 C ATOM 371 CD1 LEU A 24 2.288 2.814 -6.323 1.00 0.00 C ATOM 372 CD2 LEU A 24 1.719 3.925 -4.155 1.00 0.00 C ATOM 0 H LEU A 24 0.880 -0.724 -3.312 1.00 0.00 H new ATOM 0 HA LEU A 24 3.170 0.025 -4.901 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.947 1.105 -5.106 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.062 1.656 -3.446 1.00 0.00 H new ATOM 0 HG LEU A 24 3.394 2.653 -4.510 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.789 3.729 -6.640 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.785 1.954 -6.771 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.247 2.840 -6.646 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.227 4.824 -4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.664 3.979 -4.422 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.816 3.849 -3.072 1.00 0.00 H new ATOM 384 N ARG A 25 3.135 0.327 -1.657 1.00 0.00 N ATOM 385 CA ARG A 25 3.947 0.631 -0.492 1.00 0.00 C ATOM 386 C ARG A 25 5.017 -0.435 -0.282 1.00 0.00 C ATOM 387 O ARG A 25 6.060 -0.176 0.318 1.00 0.00 O ATOM 388 CB ARG A 25 3.070 0.750 0.757 1.00 0.00 C ATOM 389 CG ARG A 25 3.446 1.918 1.654 1.00 0.00 C ATOM 390 CD ARG A 25 2.705 1.862 2.980 1.00 0.00 C ATOM 391 NE ARG A 25 3.267 2.790 3.959 1.00 0.00 N ATOM 392 CZ ARG A 25 2.619 3.204 5.045 1.00 0.00 C ATOM 393 NH1 ARG A 25 1.390 2.774 5.298 1.00 0.00 N ATOM 394 NH2 ARG A 25 3.205 4.049 5.884 1.00 0.00 N ATOM 0 H ARG A 25 2.253 -0.140 -1.446 1.00 0.00 H new ATOM 0 HA ARG A 25 4.442 1.586 -0.666 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.029 0.857 0.451 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.140 -0.175 1.330 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.521 1.908 1.836 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.217 2.856 1.147 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.653 2.098 2.818 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.746 0.847 3.376 1.00 0.00 H new ATOM 0 HE ARG A 25 4.211 3.141 3.801 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.936 2.122 4.658 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.899 3.095 6.132 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.151 4.380 5.696 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.709 4.367 6.717 1.00 0.00 H new ATOM 408 N GLN A 26 4.748 -1.638 -0.779 1.00 0.00 N ATOM 409 CA GLN A 26 5.677 -2.745 -0.651 1.00 0.00 C ATOM 410 C GLN A 26 6.468 -2.965 -1.939 1.00 0.00 C ATOM 411 O GLN A 26 7.342 -3.829 -1.998 1.00 0.00 O ATOM 412 CB GLN A 26 4.930 -4.024 -0.271 1.00 0.00 C ATOM 413 CG GLN A 26 4.244 -3.948 1.083 1.00 0.00 C ATOM 414 CD GLN A 26 4.096 -5.307 1.738 1.00 0.00 C ATOM 415 OE1 GLN A 26 4.646 -5.555 2.813 1.00 0.00 O ATOM 416 NE2 GLN A 26 3.351 -6.197 1.094 1.00 0.00 N ATOM 0 H GLN A 26 3.888 -1.867 -1.276 1.00 0.00 H new ATOM 0 HA GLN A 26 6.384 -2.493 0.139 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.184 -4.240 -1.036 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.632 -4.858 -0.267 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.816 -3.293 1.740 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.259 -3.498 0.962 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.914 -5.949 0.206 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.216 -7.129 1.487 1.00 0.00 H new ATOM 425 N ILE A 27 6.160 -2.182 -2.975 1.00 0.00 N ATOM 426 CA ILE A 27 6.851 -2.300 -4.254 1.00 0.00 C ATOM 427 C ILE A 27 8.364 -2.295 -4.057 1.00 0.00 C ATOM 428 O ILE A 27 9.083 -3.110 -4.634 1.00 0.00 O ATOM 429 CB ILE A 27 6.432 -1.165 -5.223 1.00 0.00 C ATOM 430 CG1 ILE A 27 6.341 -1.697 -6.655 1.00 0.00 C ATOM 431 CG2 ILE A 27 7.386 0.025 -5.154 1.00 0.00 C ATOM 432 CD1 ILE A 27 4.931 -2.041 -7.084 1.00 0.00 C ATOM 0 H ILE A 27 5.438 -1.462 -2.950 1.00 0.00 H new ATOM 0 HA ILE A 27 6.562 -3.252 -4.698 1.00 0.00 H new ATOM 0 HB ILE A 27 5.449 -0.812 -4.911 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.748 -0.951 -7.338 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.966 -2.585 -6.744 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.055 0.797 -5.849 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.393 0.427 -4.141 1.00 0.00 H new ATOM 0 HG23 ILE A 27 8.391 -0.299 -5.423 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.943 -2.412 -8.109 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.527 -2.810 -6.425 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.306 -1.150 -7.027 1.00 0.00 H new ATOM 444 N ASN A 28 8.833 -1.368 -3.232 1.00 0.00 N ATOM 445 CA ASN A 28 10.254 -1.248 -2.945 1.00 0.00 C ATOM 446 C ASN A 28 10.694 -2.303 -1.940 1.00 0.00 C ATOM 447 O ASN A 28 11.851 -2.725 -1.941 1.00 0.00 O ATOM 448 CB ASN A 28 10.578 0.152 -2.420 1.00 0.00 C ATOM 449 CG ASN A 28 10.997 1.101 -3.526 1.00 0.00 C ATOM 450 OD1 ASN A 28 10.197 1.456 -4.392 1.00 0.00 O ATOM 451 ND2 ASN A 28 12.258 1.518 -3.504 1.00 0.00 N ATOM 0 H ASN A 28 8.247 -0.687 -2.749 1.00 0.00 H new ATOM 0 HA ASN A 28 10.802 -1.409 -3.873 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.704 0.557 -1.909 1.00 0.00 H new ATOM 0 HB3 ASN A 28 11.376 0.084 -1.681 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.596 2.157 -4.223 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.888 1.199 -2.768 1.00 0.00 H new ATOM 458 N GLU A 29 9.769 -2.739 -1.092 1.00 0.00 N ATOM 459 CA GLU A 29 10.076 -3.758 -0.103 1.00 0.00 C ATOM 460 C GLU A 29 9.810 -5.147 -0.666 1.00 0.00 C ATOM 461 O GLU A 29 9.549 -6.098 0.069 1.00 0.00 O ATOM 462 CB GLU A 29 9.272 -3.535 1.179 1.00 0.00 C ATOM 463 CG GLU A 29 9.984 -4.015 2.434 1.00 0.00 C ATOM 464 CD GLU A 29 10.044 -2.954 3.515 1.00 0.00 C ATOM 465 OE1 GLU A 29 9.109 -2.128 3.588 1.00 0.00 O ATOM 466 OE2 GLU A 29 11.024 -2.949 4.289 1.00 0.00 O ATOM 0 H GLU A 29 8.806 -2.403 -1.072 1.00 0.00 H new ATOM 0 HA GLU A 29 11.135 -3.682 0.144 1.00 0.00 H new ATOM 0 HB2 GLU A 29 9.052 -2.472 1.280 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.316 -4.052 1.093 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.472 -4.895 2.823 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.997 -4.323 2.176 1.00 0.00 H new ATOM 473 N TYR A 30 9.904 -5.243 -1.982 1.00 0.00 N ATOM 474 CA TYR A 30 9.708 -6.489 -2.690 1.00 0.00 C ATOM 475 C TYR A 30 10.948 -6.802 -3.515 1.00 0.00 C ATOM 476 O TYR A 30 11.330 -7.960 -3.676 1.00 0.00 O ATOM 477 CB TYR A 30 8.471 -6.416 -3.587 1.00 0.00 C ATOM 478 CG TYR A 30 7.452 -7.497 -3.302 1.00 0.00 C ATOM 479 CD1 TYR A 30 6.655 -7.445 -2.165 1.00 0.00 C ATOM 480 CD2 TYR A 30 7.288 -8.570 -4.169 1.00 0.00 C ATOM 481 CE1 TYR A 30 5.723 -8.431 -1.900 1.00 0.00 C ATOM 482 CE2 TYR A 30 6.359 -9.559 -3.911 1.00 0.00 C ATOM 483 CZ TYR A 30 5.579 -9.486 -2.776 1.00 0.00 C ATOM 484 OH TYR A 30 4.654 -10.470 -2.517 1.00 0.00 O ATOM 0 H TYR A 30 10.120 -4.452 -2.589 1.00 0.00 H new ATOM 0 HA TYR A 30 9.547 -7.287 -1.965 1.00 0.00 H new ATOM 0 HB2 TYR A 30 7.999 -5.441 -3.462 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.783 -6.488 -4.629 1.00 0.00 H new ATOM 0 HD1 TYR A 30 6.766 -6.620 -1.477 1.00 0.00 H new ATOM 0 HD2 TYR A 30 7.897 -8.632 -5.059 1.00 0.00 H new ATOM 0 HE1 TYR A 30 5.111 -8.375 -1.012 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.244 -10.386 -4.596 1.00 0.00 H new ATOM 0 HH TYR A 30 4.679 -11.139 -3.233 1.00 0.00 H new ATOM 494 N PHE A 31 11.579 -5.748 -4.021 1.00 0.00 N ATOM 495 CA PHE A 31 12.785 -5.886 -4.813 1.00 0.00 C ATOM 496 C PHE A 31 14.013 -5.999 -3.912 1.00 0.00 C ATOM 497 O PHE A 31 15.066 -6.465 -4.344 1.00 0.00 O ATOM 498 CB PHE A 31 12.937 -4.695 -5.764 1.00 0.00 C ATOM 499 CG PHE A 31 12.532 -5.001 -7.178 1.00 0.00 C ATOM 500 CD1 PHE A 31 13.278 -5.875 -7.952 1.00 0.00 C ATOM 501 CD2 PHE A 31 11.406 -4.415 -7.730 1.00 0.00 C ATOM 502 CE1 PHE A 31 12.908 -6.158 -9.253 1.00 0.00 C ATOM 503 CE2 PHE A 31 11.030 -4.694 -9.031 1.00 0.00 C ATOM 504 CZ PHE A 31 11.782 -5.566 -9.793 1.00 0.00 C ATOM 0 H PHE A 31 11.269 -4.785 -3.893 1.00 0.00 H new ATOM 0 HA PHE A 31 12.704 -6.799 -5.402 1.00 0.00 H new ATOM 0 HB2 PHE A 31 12.335 -3.865 -5.394 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.975 -4.364 -5.756 1.00 0.00 H new ATOM 0 HD1 PHE A 31 14.158 -6.340 -7.534 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.815 -3.732 -7.138 1.00 0.00 H new ATOM 0 HE1 PHE A 31 13.498 -6.841 -9.847 1.00 0.00 H new ATOM 0 HE2 PHE A 31 10.149 -4.231 -9.451 1.00 0.00 H new ATOM 0 HZ PHE A 31 11.491 -5.785 -10.810 1.00 0.00 H new