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 X(o=0,f=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 289 N LEU A 20 -4.500 -3.309 -2.683 1.00 0.00 N ATOM 290 CA LEU A 20 -3.864 -2.857 -3.914 1.00 0.00 C ATOM 291 C LEU A 20 -2.873 -1.741 -3.613 1.00 0.00 C ATOM 292 O LEU A 20 -1.866 -1.584 -4.304 1.00 0.00 O ATOM 293 CB LEU A 20 -4.916 -2.369 -4.914 1.00 0.00 C ATOM 294 CG LEU A 20 -4.521 -2.511 -6.387 1.00 0.00 C ATOM 295 CD1 LEU A 20 -5.484 -3.439 -7.115 1.00 0.00 C ATOM 296 CD2 LEU A 20 -4.479 -1.149 -7.065 1.00 0.00 C ATOM 0 HA LEU A 20 -3.328 -3.698 -4.355 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.840 -2.922 -4.746 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.131 -1.320 -4.710 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.523 -2.948 -6.431 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.186 -3.526 -8.160 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.463 -4.424 -6.648 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.494 -3.032 -7.059 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.196 -1.272 -8.111 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.463 -0.683 -7.007 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.748 -0.515 -6.563 1.00 0.00 H new ATOM 308 N ARG A 21 -3.162 -0.974 -2.566 1.00 0.00 N ATOM 309 CA ARG A 21 -2.297 0.118 -2.159 1.00 0.00 C ATOM 310 C ARG A 21 -1.153 -0.400 -1.301 1.00 0.00 C ATOM 311 O ARG A 21 -0.028 0.091 -1.386 1.00 0.00 O ATOM 312 CB ARG A 21 -3.092 1.181 -1.398 1.00 0.00 C ATOM 313 CG ARG A 21 -2.791 2.601 -1.849 1.00 0.00 C ATOM 314 CD ARG A 21 -3.992 3.515 -1.666 1.00 0.00 C ATOM 315 NE ARG A 21 -3.688 4.652 -0.801 1.00 0.00 N ATOM 316 CZ ARG A 21 -3.524 4.559 0.517 1.00 0.00 C ATOM 317 NH1 ARG A 21 -3.636 3.383 1.125 1.00 0.00 N ATOM 318 NH2 ARG A 21 -3.248 5.643 1.229 1.00 0.00 N ATOM 0 H ARG A 21 -3.992 -1.093 -1.985 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.880 0.575 -3.056 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.157 0.986 -1.524 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.875 1.093 -0.333 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.946 2.992 -1.282 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.495 2.595 -2.898 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.323 3.878 -2.639 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.819 2.946 -1.240 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.596 5.572 -1.232 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.848 2.546 0.582 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.509 3.317 2.135 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.161 6.548 0.767 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.122 5.572 2.239 1.00 0.00 H new ATOM 332 N ASP A 22 -1.446 -1.405 -0.488 1.00 0.00 N ATOM 333 CA ASP A 22 -0.433 -1.997 0.371 1.00 0.00 C ATOM 334 C ASP A 22 0.579 -2.757 -0.466 1.00 0.00 C ATOM 335 O ASP A 22 1.763 -2.813 -0.133 1.00 0.00 O ATOM 336 CB ASP A 22 -1.072 -2.925 1.407 1.00 0.00 C ATOM 337 CG ASP A 22 -0.170 -3.167 2.601 1.00 0.00 C ATOM 338 OD1 ASP A 22 0.641 -2.273 2.923 1.00 0.00 O ATOM 339 OD2 ASP A 22 -0.272 -4.251 3.213 1.00 0.00 O ATOM 0 H ASP A 22 -2.372 -1.825 -0.406 1.00 0.00 H new ATOM 0 HA ASP A 22 0.079 -1.196 0.904 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.012 -2.492 1.748 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.312 -3.879 0.937 1.00 0.00 H new ATOM 344 N TYR A 23 0.111 -3.312 -1.574 1.00 0.00 N ATOM 345 CA TYR A 23 0.982 -4.038 -2.481 1.00 0.00 C ATOM 346 C TYR A 23 2.041 -3.092 -3.024 1.00 0.00 C ATOM 347 O TYR A 23 3.153 -3.501 -3.355 1.00 0.00 O ATOM 348 CB TYR A 23 0.176 -4.653 -3.626 1.00 0.00 C ATOM 349 CG TYR A 23 1.011 -5.463 -4.591 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.966 -6.361 -4.132 1.00 0.00 C ATOM 351 CD2 TYR A 23 0.843 -5.328 -5.964 1.00 0.00 C ATOM 352 CE1 TYR A 23 2.729 -7.102 -5.013 1.00 0.00 C ATOM 353 CE2 TYR A 23 1.602 -6.067 -6.851 1.00 0.00 C ATOM 354 CZ TYR A 23 2.544 -6.951 -6.371 1.00 0.00 C ATOM 355 OH TYR A 23 3.302 -7.687 -7.251 1.00 0.00 O ATOM 0 H TYR A 23 -0.866 -3.273 -1.865 1.00 0.00 H new ATOM 0 HA TYR A 23 1.467 -4.850 -1.939 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.602 -5.292 -3.208 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.326 -3.856 -4.174 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.114 -6.482 -3.069 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.107 -4.634 -6.344 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.467 -7.797 -4.640 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.458 -5.952 -7.915 1.00 0.00 H new ATOM 0 HH TYR A 23 3.046 -7.463 -8.170 1.00 0.00 H new ATOM 365 N LEU A 24 1.685 -1.813 -3.084 1.00 0.00 N ATOM 366 CA LEU A 24 2.595 -0.788 -3.553 1.00 0.00 C ATOM 367 C LEU A 24 3.573 -0.419 -2.446 1.00 0.00 C ATOM 368 O LEU A 24 4.713 -0.037 -2.709 1.00 0.00 O ATOM 369 CB LEU A 24 1.821 0.451 -4.013 1.00 0.00 C ATOM 370 CG LEU A 24 2.329 1.086 -5.307 1.00 0.00 C ATOM 371 CD1 LEU A 24 1.197 1.805 -6.027 1.00 0.00 C ATOM 372 CD2 LEU A 24 3.473 2.045 -5.017 1.00 0.00 C ATOM 0 H LEU A 24 0.766 -1.466 -2.811 1.00 0.00 H new ATOM 0 HA LEU A 24 3.152 -1.178 -4.405 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.774 0.178 -4.146 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.857 1.198 -3.221 1.00 0.00 H new ATOM 0 HG LEU A 24 2.702 0.294 -5.957 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.576 2.251 -6.946 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.408 1.092 -6.268 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.795 2.587 -5.383 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.822 2.488 -5.950 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.126 2.833 -4.349 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.292 1.502 -4.544 1.00 0.00 H new ATOM 384 N ARG A 25 3.117 -0.550 -1.203 1.00 0.00 N ATOM 385 CA ARG A 25 3.950 -0.244 -0.052 1.00 0.00 C ATOM 386 C ARG A 25 5.040 -1.295 0.123 1.00 0.00 C ATOM 387 O ARG A 25 6.110 -1.013 0.663 1.00 0.00 O ATOM 388 CB ARG A 25 3.097 -0.158 1.217 1.00 0.00 C ATOM 389 CG ARG A 25 2.060 0.953 1.178 1.00 0.00 C ATOM 390 CD ARG A 25 1.933 1.645 2.527 1.00 0.00 C ATOM 391 NE ARG A 25 0.543 1.955 2.855 1.00 0.00 N ATOM 392 CZ ARG A 25 0.179 2.859 3.760 1.00 0.00 C ATOM 393 NH1 ARG A 25 1.098 3.544 4.432 1.00 0.00 N ATOM 394 NH2 ARG A 25 -1.107 3.081 3.996 1.00 0.00 N ATOM 0 H ARG A 25 2.175 -0.866 -0.971 1.00 0.00 H new ATOM 0 HA ARG A 25 4.425 0.722 -0.225 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.591 -1.111 1.370 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.751 -0.003 2.075 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.336 1.684 0.418 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.094 0.540 0.887 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.355 1.006 3.303 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.517 2.565 2.519 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.191 1.448 2.361 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.089 3.378 4.255 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.813 4.236 5.125 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.817 2.558 3.483 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.386 3.774 4.690 1.00 0.00 H new ATOM 408 N GLN A 26 4.758 -2.508 -0.339 1.00 0.00 N ATOM 409 CA GLN A 26 5.706 -3.605 -0.236 1.00 0.00 C ATOM 410 C GLN A 26 6.358 -3.907 -1.584 1.00 0.00 C ATOM 411 O GLN A 26 7.368 -4.608 -1.646 1.00 0.00 O ATOM 412 CB GLN A 26 5.016 -4.858 0.304 1.00 0.00 C ATOM 413 CG GLN A 26 5.857 -5.631 1.306 1.00 0.00 C ATOM 414 CD GLN A 26 5.241 -6.967 1.676 1.00 0.00 C ATOM 415 OE1 GLN A 26 5.098 -7.851 0.832 1.00 0.00 O ATOM 416 NE2 GLN A 26 4.875 -7.118 2.943 1.00 0.00 N ATOM 0 H GLN A 26 3.877 -2.754 -0.790 1.00 0.00 H new ATOM 0 HA GLN A 26 6.489 -3.301 0.459 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.076 -4.571 0.776 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.766 -5.513 -0.530 1.00 0.00 H new ATOM 0 HG2 GLN A 26 6.851 -5.796 0.890 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.984 -5.031 2.207 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.013 -6.357 3.608 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.456 -7.995 3.252 1.00 0.00 H new ATOM 425 N ILE A 27 5.785 -3.373 -2.661 1.00 0.00 N ATOM 426 CA ILE A 27 6.324 -3.592 -3.999 1.00 0.00 C ATOM 427 C ILE A 27 7.825 -3.324 -4.024 1.00 0.00 C ATOM 428 O ILE A 27 8.598 -4.081 -4.615 1.00 0.00 O ATOM 429 CB ILE A 27 5.608 -2.698 -5.042 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.414 -3.460 -6.353 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.363 -1.395 -5.288 1.00 0.00 C ATOM 432 CD1 ILE A 27 4.601 -4.727 -6.203 1.00 0.00 C ATOM 0 H ILE A 27 4.950 -2.788 -2.632 1.00 0.00 H new ATOM 0 HA ILE A 27 6.148 -4.635 -4.262 1.00 0.00 H new ATOM 0 HB ILE A 27 4.631 -2.437 -4.635 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.923 -2.806 -7.074 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.391 -3.712 -6.765 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.827 -0.798 -6.026 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.439 -0.837 -4.355 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.363 -1.619 -5.659 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.505 -5.214 -7.173 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.101 -5.400 -5.507 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.610 -4.481 -5.821 1.00 0.00 H new ATOM 444 N ASN A 28 8.225 -2.240 -3.374 1.00 0.00 N ATOM 445 CA ASN A 28 9.625 -1.857 -3.310 1.00 0.00 C ATOM 446 C ASN A 28 10.386 -2.720 -2.311 1.00 0.00 C ATOM 447 O ASN A 28 11.591 -2.925 -2.452 1.00 0.00 O ATOM 448 CB ASN A 28 9.761 -0.378 -2.940 1.00 0.00 C ATOM 449 CG ASN A 28 10.821 0.330 -3.759 1.00 0.00 C ATOM 450 OD1 ASN A 28 12.017 0.188 -3.504 1.00 0.00 O ATOM 451 ND2 ASN A 28 10.387 1.099 -4.752 1.00 0.00 N ATOM 0 H ASN A 28 7.594 -1.608 -2.881 1.00 0.00 H new ATOM 0 HA ASN A 28 10.059 -2.015 -4.297 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.802 0.119 -3.085 1.00 0.00 H new ATOM 0 HB3 ASN A 28 10.007 -0.293 -1.882 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.055 1.600 -5.338 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.386 1.188 -4.928 1.00 0.00 H new ATOM 458 N GLU A 29 9.679 -3.238 -1.309 1.00 0.00 N ATOM 459 CA GLU A 29 10.308 -4.086 -0.312 1.00 0.00 C ATOM 460 C GLU A 29 10.238 -5.547 -0.729 1.00 0.00 C ATOM 461 O GLU A 29 10.247 -6.454 0.107 1.00 0.00 O ATOM 462 CB GLU A 29 9.662 -3.887 1.060 1.00 0.00 C ATOM 463 CG GLU A 29 10.453 -4.508 2.201 1.00 0.00 C ATOM 464 CD GLU A 29 11.065 -3.470 3.120 1.00 0.00 C ATOM 465 OE1 GLU A 29 10.334 -2.932 3.979 1.00 0.00 O ATOM 466 OE2 GLU A 29 12.276 -3.194 2.982 1.00 0.00 O ATOM 0 H GLU A 29 8.680 -3.085 -1.170 1.00 0.00 H new ATOM 0 HA GLU A 29 11.357 -3.799 -0.238 1.00 0.00 H new ATOM 0 HB2 GLU A 29 9.548 -2.819 1.247 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.661 -4.317 1.047 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.798 -5.159 2.780 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.244 -5.135 1.790 1.00 0.00 H new ATOM 473 N TYR A 30 10.191 -5.757 -2.033 1.00 0.00 N ATOM 474 CA TYR A 30 10.145 -7.084 -2.610 1.00 0.00 C ATOM 475 C TYR A 30 11.257 -7.237 -3.635 1.00 0.00 C ATOM 476 O TYR A 30 11.845 -8.308 -3.782 1.00 0.00 O ATOM 477 CB TYR A 30 8.782 -7.348 -3.254 1.00 0.00 C ATOM 478 CG TYR A 30 8.119 -8.617 -2.769 1.00 0.00 C ATOM 479 CD1 TYR A 30 8.812 -9.821 -2.753 1.00 0.00 C ATOM 480 CD2 TYR A 30 6.803 -8.610 -2.324 1.00 0.00 C ATOM 481 CE1 TYR A 30 8.211 -10.984 -2.309 1.00 0.00 C ATOM 482 CE2 TYR A 30 6.196 -9.769 -1.878 1.00 0.00 C ATOM 483 CZ TYR A 30 6.903 -10.952 -1.873 1.00 0.00 C ATOM 484 OH TYR A 30 6.303 -12.108 -1.428 1.00 0.00 O ATOM 0 H TYR A 30 10.184 -5.006 -2.723 1.00 0.00 H new ATOM 0 HA TYR A 30 10.290 -7.817 -1.816 1.00 0.00 H new ATOM 0 HB2 TYR A 30 8.124 -6.503 -3.050 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.905 -7.403 -4.336 1.00 0.00 H new ATOM 0 HD1 TYR A 30 9.837 -9.849 -3.093 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.246 -7.685 -2.327 1.00 0.00 H new ATOM 0 HE1 TYR A 30 8.763 -11.912 -2.304 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.172 -9.748 -1.535 1.00 0.00 H new ATOM 0 HH TYR A 30 5.382 -11.914 -1.155 1.00 0.00 H new ATOM 494 N PHE A 31 11.548 -6.144 -4.330 1.00 0.00 N ATOM 495 CA PHE A 31 12.596 -6.129 -5.330 1.00 0.00 C ATOM 496 C PHE A 31 13.921 -5.677 -4.718 1.00 0.00 C ATOM 497 O PHE A 31 14.983 -5.863 -5.316 1.00 0.00 O ATOM 498 CB PHE A 31 12.211 -5.209 -6.490 1.00 0.00 C ATOM 499 CG PHE A 31 11.180 -5.801 -7.409 1.00 0.00 C ATOM 500 CD1 PHE A 31 9.852 -5.884 -7.021 1.00 0.00 C ATOM 501 CD2 PHE A 31 11.540 -6.275 -8.660 1.00 0.00 C ATOM 502 CE1 PHE A 31 8.903 -6.429 -7.865 1.00 0.00 C ATOM 503 CE2 PHE A 31 10.596 -6.820 -9.507 1.00 0.00 C ATOM 504 CZ PHE A 31 9.275 -6.897 -9.110 1.00 0.00 C ATOM 0 H PHE A 31 11.066 -5.253 -4.214 1.00 0.00 H new ATOM 0 HA PHE A 31 12.719 -7.143 -5.710 1.00 0.00 H new ATOM 0 HB2 PHE A 31 11.831 -4.270 -6.088 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.105 -4.970 -7.066 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.556 -5.519 -6.049 1.00 0.00 H new ATOM 0 HD2 PHE A 31 12.571 -6.217 -8.976 1.00 0.00 H new ATOM 0 HE1 PHE A 31 7.871 -6.489 -7.551 1.00 0.00 H new ATOM 0 HE2 PHE A 31 10.890 -7.186 -10.480 1.00 0.00 H new ATOM 0 HZ PHE A 31 8.535 -7.322 -9.772 1.00 0.00 H new