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= -0.0953 X(o=-0.095,f=-0.45) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 289 N LEU A 20 -4.272 -3.214 -3.045 1.00 0.00 N ATOM 290 CA LEU A 20 -3.964 -2.369 -4.195 1.00 0.00 C ATOM 291 C LEU A 20 -2.991 -1.260 -3.808 1.00 0.00 C ATOM 292 O LEU A 20 -2.170 -0.830 -4.619 1.00 0.00 O ATOM 293 CB LEU A 20 -5.247 -1.762 -4.767 1.00 0.00 C ATOM 294 CG LEU A 20 -5.272 -1.619 -6.290 1.00 0.00 C ATOM 295 CD1 LEU A 20 -4.080 -0.806 -6.769 1.00 0.00 C ATOM 296 CD2 LEU A 20 -5.287 -2.987 -6.954 1.00 0.00 C ATOM 0 HA LEU A 20 -3.494 -2.991 -4.957 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.091 -2.380 -4.461 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.395 -0.778 -4.322 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.183 -1.091 -6.571 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.114 -0.715 -7.855 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.113 0.187 -6.320 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.157 -1.306 -6.476 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.305 -2.866 -8.037 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.394 -3.541 -6.666 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.173 -3.536 -6.636 1.00 0.00 H new ATOM 308 N ARG A 21 -3.087 -0.801 -2.565 1.00 0.00 N ATOM 309 CA ARG A 21 -2.218 0.252 -2.074 1.00 0.00 C ATOM 310 C ARG A 21 -1.007 -0.327 -1.356 1.00 0.00 C ATOM 311 O ARG A 21 0.072 0.265 -1.363 1.00 0.00 O ATOM 312 CB ARG A 21 -2.984 1.192 -1.142 1.00 0.00 C ATOM 313 CG ARG A 21 -3.662 0.480 0.018 1.00 0.00 C ATOM 314 CD ARG A 21 -4.238 1.468 1.020 1.00 0.00 C ATOM 315 NE ARG A 21 -5.699 1.452 1.026 1.00 0.00 N ATOM 316 CZ ARG A 21 -6.450 2.438 1.513 1.00 0.00 C ATOM 317 NH1 ARG A 21 -5.882 3.519 2.033 1.00 0.00 N ATOM 318 NH2 ARG A 21 -7.771 2.341 1.478 1.00 0.00 N ATOM 0 H ARG A 21 -3.761 -1.145 -1.881 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.866 0.821 -2.934 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.295 1.939 -0.747 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.738 1.728 -1.719 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.458 -0.160 -0.362 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.943 -0.169 0.518 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.869 1.230 2.017 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.887 2.472 0.782 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.172 0.638 0.634 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.865 3.598 2.061 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.462 4.271 2.405 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.211 1.512 1.079 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.348 3.095 1.851 1.00 0.00 H new ATOM 332 N ASP A 22 -1.190 -1.490 -0.747 1.00 0.00 N ATOM 333 CA ASP A 22 -0.105 -2.146 -0.033 1.00 0.00 C ATOM 334 C ASP A 22 0.909 -2.700 -1.014 1.00 0.00 C ATOM 335 O ASP A 22 2.111 -2.709 -0.746 1.00 0.00 O ATOM 336 CB ASP A 22 -0.642 -3.260 0.867 1.00 0.00 C ATOM 337 CG ASP A 22 -1.290 -2.724 2.129 1.00 0.00 C ATOM 338 OD1 ASP A 22 -0.662 -1.884 2.807 1.00 0.00 O ATOM 339 OD2 ASP A 22 -2.424 -3.143 2.437 1.00 0.00 O ATOM 0 H ASP A 22 -2.075 -1.996 -0.733 1.00 0.00 H new ATOM 0 HA ASP A 22 0.387 -1.407 0.599 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.370 -3.852 0.312 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.174 -3.930 1.138 1.00 0.00 H new ATOM 344 N TYR A 23 0.422 -3.142 -2.162 1.00 0.00 N ATOM 345 CA TYR A 23 1.294 -3.673 -3.198 1.00 0.00 C ATOM 346 C TYR A 23 2.263 -2.592 -3.643 1.00 0.00 C ATOM 347 O TYR A 23 3.409 -2.869 -3.997 1.00 0.00 O ATOM 348 CB TYR A 23 0.477 -4.182 -4.388 1.00 0.00 C ATOM 349 CG TYR A 23 1.303 -4.906 -5.425 1.00 0.00 C ATOM 350 CD1 TYR A 23 2.293 -5.806 -5.048 1.00 0.00 C ATOM 351 CD2 TYR A 23 1.094 -4.693 -6.782 1.00 0.00 C ATOM 352 CE1 TYR A 23 3.051 -6.470 -5.993 1.00 0.00 C ATOM 353 CE2 TYR A 23 1.847 -5.353 -7.733 1.00 0.00 C ATOM 354 CZ TYR A 23 2.824 -6.241 -7.334 1.00 0.00 C ATOM 355 OH TYR A 23 3.576 -6.900 -8.278 1.00 0.00 O ATOM 0 H TYR A 23 -0.570 -3.144 -2.400 1.00 0.00 H new ATOM 0 HA TYR A 23 1.854 -4.515 -2.793 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.301 -4.852 -4.023 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.025 -3.338 -4.861 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.473 -5.989 -3.999 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.329 -3.999 -7.099 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.817 -7.165 -5.683 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.672 -5.175 -8.784 1.00 0.00 H new ATOM 0 HH TYR A 23 3.289 -6.627 -9.174 1.00 0.00 H new ATOM 365 N LEU A 24 1.792 -1.353 -3.592 1.00 0.00 N ATOM 366 CA LEU A 24 2.606 -0.212 -3.959 1.00 0.00 C ATOM 367 C LEU A 24 3.508 0.182 -2.795 1.00 0.00 C ATOM 368 O LEU A 24 4.584 0.746 -2.991 1.00 0.00 O ATOM 369 CB LEU A 24 1.725 0.970 -4.370 1.00 0.00 C ATOM 370 CG LEU A 24 1.436 1.068 -5.869 1.00 0.00 C ATOM 371 CD1 LEU A 24 0.442 -0.002 -6.294 1.00 0.00 C ATOM 372 CD2 LEU A 24 0.913 2.453 -6.219 1.00 0.00 C ATOM 0 H LEU A 24 0.844 -1.116 -3.298 1.00 0.00 H new ATOM 0 HA LEU A 24 3.227 -0.489 -4.811 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.777 0.901 -3.836 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.207 1.893 -4.047 1.00 0.00 H new ATOM 0 HG LEU A 24 2.367 0.903 -6.411 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.249 0.084 -7.363 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.854 -0.988 -6.078 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.491 0.130 -5.746 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.712 2.506 -7.289 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.007 2.645 -5.667 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.659 3.202 -5.952 1.00 0.00 H new ATOM 384 N ARG A 25 3.060 -0.129 -1.582 1.00 0.00 N ATOM 385 CA ARG A 25 3.825 0.180 -0.385 1.00 0.00 C ATOM 386 C ARG A 25 4.919 -0.857 -0.159 1.00 0.00 C ATOM 387 O ARG A 25 5.952 -0.564 0.444 1.00 0.00 O ATOM 388 CB ARG A 25 2.902 0.247 0.835 1.00 0.00 C ATOM 389 CG ARG A 25 3.209 1.408 1.767 1.00 0.00 C ATOM 390 CD ARG A 25 1.980 1.834 2.552 1.00 0.00 C ATOM 391 NE ARG A 25 1.576 3.202 2.235 1.00 0.00 N ATOM 392 CZ ARG A 25 0.729 3.915 2.975 1.00 0.00 C ATOM 393 NH1 ARG A 25 0.195 3.395 4.072 1.00 0.00 N ATOM 394 NH2 ARG A 25 0.415 5.152 2.616 1.00 0.00 N ATOM 0 H ARG A 25 2.170 -0.595 -1.405 1.00 0.00 H new ATOM 0 HA ARG A 25 4.296 1.153 -0.524 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.870 0.328 0.495 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.982 -0.686 1.392 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.002 1.121 2.458 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.582 2.252 1.187 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.157 1.153 2.335 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.186 1.755 3.619 1.00 0.00 H new ATOM 0 HE ARG A 25 1.965 3.636 1.398 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.432 2.444 4.353 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.453 3.946 4.634 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.822 5.557 1.773 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.234 5.698 3.183 1.00 0.00 H new ATOM 408 N GLN A 26 4.683 -2.068 -0.650 1.00 0.00 N ATOM 409 CA GLN A 26 5.642 -3.151 -0.508 1.00 0.00 C ATOM 410 C GLN A 26 6.368 -3.428 -1.823 1.00 0.00 C ATOM 411 O GLN A 26 7.262 -4.273 -1.879 1.00 0.00 O ATOM 412 CB GLN A 26 4.942 -4.420 -0.020 1.00 0.00 C ATOM 413 CG GLN A 26 4.828 -4.507 1.494 1.00 0.00 C ATOM 414 CD GLN A 26 4.484 -5.903 1.973 1.00 0.00 C ATOM 415 OE1 GLN A 26 5.318 -6.594 2.557 1.00 0.00 O ATOM 416 NE2 GLN A 26 3.249 -6.326 1.727 1.00 0.00 N ATOM 0 H GLN A 26 3.832 -2.323 -1.151 1.00 0.00 H new ATOM 0 HA GLN A 26 6.383 -2.844 0.230 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.943 -4.464 -0.455 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.488 -5.290 -0.386 1.00 0.00 H new ATOM 0 HG2 GLN A 26 5.770 -4.194 1.944 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.064 -3.810 1.838 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.590 -5.719 1.239 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.960 -7.257 2.026 1.00 0.00 H new ATOM 425 N ILE A 27 5.986 -2.712 -2.880 1.00 0.00 N ATOM 426 CA ILE A 27 6.610 -2.888 -4.186 1.00 0.00 C ATOM 427 C ILE A 27 8.125 -2.734 -4.082 1.00 0.00 C ATOM 428 O ILE A 27 8.883 -3.516 -4.657 1.00 0.00 O ATOM 429 CB ILE A 27 6.037 -1.883 -5.219 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.842 -2.568 -6.571 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.925 -0.652 -5.367 1.00 0.00 C ATOM 432 CD1 ILE A 27 7.138 -2.996 -7.226 1.00 0.00 C ATOM 0 H ILE A 27 5.249 -2.007 -2.855 1.00 0.00 H new ATOM 0 HA ILE A 27 6.384 -3.897 -4.531 1.00 0.00 H new ATOM 0 HB ILE A 27 5.070 -1.544 -4.848 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.206 -3.443 -6.437 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.313 -1.889 -7.240 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.488 0.026 -6.100 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.006 -0.144 -4.406 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.917 -0.957 -5.701 1.00 0.00 H new ATOM 0 HD11 ILE A 27 6.922 -3.475 -8.181 1.00 0.00 H new ATOM 0 HD12 ILE A 27 7.768 -2.122 -7.392 1.00 0.00 H new ATOM 0 HD13 ILE A 27 7.659 -3.700 -6.577 1.00 0.00 H new ATOM 444 N ASN A 28 8.553 -1.719 -3.342 1.00 0.00 N ATOM 445 CA ASN A 28 9.968 -1.455 -3.151 1.00 0.00 C ATOM 446 C ASN A 28 10.557 -2.383 -2.099 1.00 0.00 C ATOM 447 O ASN A 28 11.742 -2.716 -2.147 1.00 0.00 O ATOM 448 CB ASN A 28 10.193 0.005 -2.750 1.00 0.00 C ATOM 449 CG ASN A 28 10.619 0.867 -3.923 1.00 0.00 C ATOM 450 OD1 ASN A 28 11.476 0.478 -4.714 1.00 0.00 O ATOM 451 ND2 ASN A 28 10.022 2.048 -4.038 1.00 0.00 N ATOM 0 H ASN A 28 7.935 -1.064 -2.863 1.00 0.00 H new ATOM 0 HA ASN A 28 10.475 -1.642 -4.098 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.275 0.407 -2.322 1.00 0.00 H new ATOM 0 HB3 ASN A 28 10.955 0.052 -1.972 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.270 2.672 -4.806 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.316 2.331 -3.359 1.00 0.00 H new ATOM 458 N GLU A 29 9.725 -2.814 -1.153 1.00 0.00 N ATOM 459 CA GLU A 29 10.179 -3.717 -0.109 1.00 0.00 C ATOM 460 C GLU A 29 10.003 -5.167 -0.539 1.00 0.00 C ATOM 461 O GLU A 29 9.869 -6.069 0.288 1.00 0.00 O ATOM 462 CB GLU A 29 9.437 -3.450 1.203 1.00 0.00 C ATOM 463 CG GLU A 29 10.242 -2.636 2.202 1.00 0.00 C ATOM 464 CD GLU A 29 9.481 -2.370 3.486 1.00 0.00 C ATOM 465 OE1 GLU A 29 8.503 -3.097 3.757 1.00 0.00 O ATOM 466 OE2 GLU A 29 9.864 -1.435 4.221 1.00 0.00 O ATOM 0 H GLU A 29 8.741 -2.552 -1.092 1.00 0.00 H new ATOM 0 HA GLU A 29 11.241 -3.535 0.058 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.507 -2.925 0.984 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.166 -4.403 1.658 1.00 0.00 H new ATOM 0 HG2 GLU A 29 11.166 -3.165 2.435 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.524 -1.686 1.748 1.00 0.00 H new ATOM 473 N TYR A 30 10.030 -5.370 -1.845 1.00 0.00 N ATOM 474 CA TYR A 30 9.903 -6.685 -2.434 1.00 0.00 C ATOM 475 C TYR A 30 11.091 -6.954 -3.347 1.00 0.00 C ATOM 476 O TYR A 30 11.561 -8.085 -3.461 1.00 0.00 O ATOM 477 CB TYR A 30 8.590 -6.808 -3.210 1.00 0.00 C ATOM 478 CG TYR A 30 7.577 -7.712 -2.543 1.00 0.00 C ATOM 479 CD1 TYR A 30 7.118 -7.444 -1.259 1.00 0.00 C ATOM 480 CD2 TYR A 30 7.081 -8.833 -3.197 1.00 0.00 C ATOM 481 CE1 TYR A 30 6.195 -8.270 -0.645 1.00 0.00 C ATOM 482 CE2 TYR A 30 6.155 -9.662 -2.590 1.00 0.00 C ATOM 483 CZ TYR A 30 5.717 -9.377 -1.315 1.00 0.00 C ATOM 484 OH TYR A 30 4.797 -10.199 -0.707 1.00 0.00 O ATOM 0 H TYR A 30 10.141 -4.620 -2.528 1.00 0.00 H new ATOM 0 HA TYR A 30 9.891 -7.428 -1.637 1.00 0.00 H new ATOM 0 HB2 TYR A 30 8.155 -5.816 -3.332 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.802 -7.188 -4.209 1.00 0.00 H new ATOM 0 HD1 TYR A 30 7.488 -6.577 -0.732 1.00 0.00 H new ATOM 0 HD2 TYR A 30 7.424 -9.061 -4.195 1.00 0.00 H new ATOM 0 HE1 TYR A 30 5.850 -8.050 0.354 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.777 -10.528 -3.113 1.00 0.00 H new ATOM 0 HH TYR A 30 4.562 -10.932 -1.314 1.00 0.00 H new ATOM 494 N PHE A 31 11.577 -5.893 -3.982 1.00 0.00 N ATOM 495 CA PHE A 31 12.718 -5.989 -4.872 1.00 0.00 C ATOM 496 C PHE A 31 14.022 -5.792 -4.103 1.00 0.00 C ATOM 497 O PHE A 31 15.097 -6.144 -4.588 1.00 0.00 O ATOM 498 CB PHE A 31 12.610 -4.955 -5.993 1.00 0.00 C ATOM 499 CG PHE A 31 11.734 -5.391 -7.132 1.00 0.00 C ATOM 500 CD1 PHE A 31 11.870 -6.655 -7.682 1.00 0.00 C ATOM 501 CD2 PHE A 31 10.775 -4.537 -7.653 1.00 0.00 C ATOM 502 CE1 PHE A 31 11.065 -7.061 -8.730 1.00 0.00 C ATOM 503 CE2 PHE A 31 9.966 -4.936 -8.700 1.00 0.00 C ATOM 504 CZ PHE A 31 10.112 -6.200 -9.240 1.00 0.00 C ATOM 0 H PHE A 31 11.192 -4.953 -3.893 1.00 0.00 H new ATOM 0 HA PHE A 31 12.722 -6.986 -5.312 1.00 0.00 H new ATOM 0 HB2 PHE A 31 12.219 -4.025 -5.581 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.608 -4.740 -6.375 1.00 0.00 H new ATOM 0 HD1 PHE A 31 12.614 -7.331 -7.287 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.658 -3.548 -7.236 1.00 0.00 H new ATOM 0 HE1 PHE A 31 11.181 -8.049 -9.149 1.00 0.00 H new ATOM 0 HE2 PHE A 31 9.221 -4.261 -9.096 1.00 0.00 H new ATOM 0 HZ PHE A 31 9.482 -6.514 -10.059 1.00 0.00 H new