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=-0.039) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 289 N LEU A 20 -4.581 -3.268 -2.741 1.00 0.00 N ATOM 290 CA LEU A 20 -4.126 -2.626 -3.968 1.00 0.00 C ATOM 291 C LEU A 20 -3.078 -1.563 -3.657 1.00 0.00 C ATOM 292 O LEU A 20 -2.171 -1.314 -4.451 1.00 0.00 O ATOM 293 CB LEU A 20 -5.307 -2.000 -4.713 1.00 0.00 C ATOM 294 CG LEU A 20 -5.248 -2.122 -6.236 1.00 0.00 C ATOM 295 CD1 LEU A 20 -4.060 -1.351 -6.788 1.00 0.00 C ATOM 296 CD2 LEU A 20 -5.177 -3.584 -6.650 1.00 0.00 C ATOM 0 HA LEU A 20 -3.674 -3.386 -4.606 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.227 -2.466 -4.362 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.364 -0.944 -4.450 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.159 -1.691 -6.652 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.035 -1.450 -7.873 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.154 -0.298 -6.521 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.138 -1.751 -6.366 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.136 -3.653 -7.737 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.284 -4.040 -6.223 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.061 -4.108 -6.287 1.00 0.00 H new ATOM 308 N ARG A 21 -3.209 -0.943 -2.488 1.00 0.00 N ATOM 309 CA ARG A 21 -2.276 0.083 -2.061 1.00 0.00 C ATOM 310 C ARG A 21 -1.068 -0.539 -1.379 1.00 0.00 C ATOM 311 O ARG A 21 0.040 -0.007 -1.445 1.00 0.00 O ATOM 312 CB ARG A 21 -2.961 1.076 -1.119 1.00 0.00 C ATOM 313 CG ARG A 21 -3.925 2.017 -1.821 1.00 0.00 C ATOM 314 CD ARG A 21 -4.488 3.053 -0.864 1.00 0.00 C ATOM 315 NE ARG A 21 -5.507 3.887 -1.497 1.00 0.00 N ATOM 316 CZ ARG A 21 -5.237 4.857 -2.366 1.00 0.00 C ATOM 317 NH1 ARG A 21 -3.981 5.123 -2.706 1.00 0.00 N ATOM 318 NH2 ARG A 21 -6.225 5.563 -2.898 1.00 0.00 N ATOM 0 H ARG A 21 -3.956 -1.137 -1.821 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.936 0.620 -2.946 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.502 0.522 -0.352 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.199 1.665 -0.609 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.412 2.519 -2.642 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.742 1.443 -2.259 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.918 2.550 0.002 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.679 3.685 -0.497 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.484 3.715 -1.258 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.217 4.582 -2.300 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.780 5.868 -3.373 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.191 5.362 -2.641 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.019 6.307 -3.564 1.00 0.00 H new ATOM 332 N ASP A 22 -1.287 -1.674 -0.727 1.00 0.00 N ATOM 333 CA ASP A 22 -0.213 -2.372 -0.041 1.00 0.00 C ATOM 334 C ASP A 22 0.755 -2.970 -1.045 1.00 0.00 C ATOM 335 O ASP A 22 1.960 -3.031 -0.804 1.00 0.00 O ATOM 336 CB ASP A 22 -0.772 -3.463 0.874 1.00 0.00 C ATOM 337 CG ASP A 22 0.007 -3.587 2.170 1.00 0.00 C ATOM 338 OD1 ASP A 22 1.202 -3.944 2.112 1.00 0.00 O ATOM 339 OD2 ASP A 22 -0.579 -3.326 3.241 1.00 0.00 O ATOM 0 H ASP A 22 -2.198 -2.128 -0.660 1.00 0.00 H new ATOM 0 HA ASP A 22 0.324 -1.651 0.575 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.816 -3.244 1.100 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.753 -4.418 0.349 1.00 0.00 H new ATOM 344 N TYR A 23 0.223 -3.383 -2.186 1.00 0.00 N ATOM 345 CA TYR A 23 1.048 -3.947 -3.240 1.00 0.00 C ATOM 346 C TYR A 23 2.064 -2.912 -3.693 1.00 0.00 C ATOM 347 O TYR A 23 3.183 -3.243 -4.084 1.00 0.00 O ATOM 348 CB TYR A 23 0.187 -4.401 -4.421 1.00 0.00 C ATOM 349 CG TYR A 23 0.950 -5.191 -5.461 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.657 -4.547 -6.468 1.00 0.00 C ATOM 351 CD2 TYR A 23 0.962 -6.580 -5.435 1.00 0.00 C ATOM 352 CE1 TYR A 23 2.355 -5.266 -7.422 1.00 0.00 C ATOM 353 CE2 TYR A 23 1.657 -7.306 -6.383 1.00 0.00 C ATOM 354 CZ TYR A 23 2.352 -6.645 -7.373 1.00 0.00 C ATOM 355 OH TYR A 23 3.046 -7.364 -8.320 1.00 0.00 O ATOM 0 H TYR A 23 -0.772 -3.338 -2.404 1.00 0.00 H new ATOM 0 HA TYR A 23 1.570 -4.821 -2.851 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.636 -5.010 -4.047 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.255 -3.525 -4.895 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.662 -3.468 -6.507 1.00 0.00 H new ATOM 0 HD2 TYR A 23 0.419 -7.101 -4.661 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.899 -4.751 -8.200 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.656 -8.385 -6.349 1.00 0.00 H new ATOM 0 HH TYR A 23 2.943 -8.322 -8.143 1.00 0.00 H new ATOM 365 N LEU A 24 1.664 -1.651 -3.611 1.00 0.00 N ATOM 366 CA LEU A 24 2.527 -0.547 -3.980 1.00 0.00 C ATOM 367 C LEU A 24 3.506 -0.248 -2.852 1.00 0.00 C ATOM 368 O LEU A 24 4.618 0.223 -3.087 1.00 0.00 O ATOM 369 CB LEU A 24 1.698 0.698 -4.311 1.00 0.00 C ATOM 370 CG LEU A 24 1.746 1.138 -5.774 1.00 0.00 C ATOM 371 CD1 LEU A 24 0.608 0.504 -6.560 1.00 0.00 C ATOM 372 CD2 LEU A 24 1.686 2.654 -5.877 1.00 0.00 C ATOM 0 H LEU A 24 0.738 -1.370 -3.289 1.00 0.00 H new ATOM 0 HA LEU A 24 3.091 -0.829 -4.869 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.660 0.507 -4.039 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.045 1.523 -3.688 1.00 0.00 H new ATOM 0 HG LEU A 24 2.689 0.801 -6.204 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.658 0.829 -7.599 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.695 -0.582 -6.514 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.346 0.810 -6.130 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.721 2.949 -6.926 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.759 3.013 -5.430 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.535 3.088 -5.349 1.00 0.00 H new ATOM 384 N ARG A 25 3.083 -0.535 -1.625 1.00 0.00 N ATOM 385 CA ARG A 25 3.918 -0.308 -0.457 1.00 0.00 C ATOM 386 C ARG A 25 4.971 -1.403 -0.325 1.00 0.00 C ATOM 387 O ARG A 25 6.053 -1.179 0.218 1.00 0.00 O ATOM 388 CB ARG A 25 3.062 -0.249 0.809 1.00 0.00 C ATOM 389 CG ARG A 25 1.951 0.787 0.744 1.00 0.00 C ATOM 390 CD ARG A 25 1.847 1.576 2.041 1.00 0.00 C ATOM 391 NE ARG A 25 0.632 2.386 2.094 1.00 0.00 N ATOM 392 CZ ARG A 25 -0.571 1.901 2.395 1.00 0.00 C ATOM 393 NH1 ARG A 25 -0.725 0.612 2.670 1.00 0.00 N ATOM 394 NH2 ARG A 25 -1.621 2.710 2.423 1.00 0.00 N ATOM 0 H ARG A 25 2.164 -0.926 -1.416 1.00 0.00 H new ATOM 0 HA ARG A 25 4.426 0.648 -0.584 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.622 -1.230 0.987 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.704 -0.028 1.662 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.137 1.470 -0.085 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.002 0.291 0.541 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.861 0.888 2.886 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.718 2.223 2.143 1.00 0.00 H new ATOM 0 HE ARG A 25 0.710 3.382 1.888 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.081 -0.013 2.652 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.649 0.246 2.900 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.506 3.702 2.214 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.543 2.341 2.653 1.00 0.00 H new ATOM 408 N GLN A 26 4.642 -2.587 -0.825 1.00 0.00 N ATOM 409 CA GLN A 26 5.547 -3.721 -0.767 1.00 0.00 C ATOM 410 C GLN A 26 6.370 -3.840 -2.048 1.00 0.00 C ATOM 411 O GLN A 26 7.387 -4.531 -2.076 1.00 0.00 O ATOM 412 CB GLN A 26 4.765 -5.014 -0.526 1.00 0.00 C ATOM 413 CG GLN A 26 4.520 -5.313 0.944 1.00 0.00 C ATOM 414 CD GLN A 26 4.131 -6.758 1.187 1.00 0.00 C ATOM 415 OE1 GLN A 26 2.952 -7.110 1.153 1.00 0.00 O ATOM 416 NE2 GLN A 26 5.123 -7.604 1.438 1.00 0.00 N ATOM 0 H GLN A 26 3.749 -2.785 -1.277 1.00 0.00 H new ATOM 0 HA GLN A 26 6.233 -3.557 0.064 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.806 -4.950 -1.040 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.310 -5.846 -0.971 1.00 0.00 H new ATOM 0 HG2 GLN A 26 5.421 -5.082 1.513 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.731 -4.660 1.317 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.086 -7.269 1.457 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.922 -8.589 1.612 1.00 0.00 H new ATOM 425 N ILE A 27 5.927 -3.164 -3.106 1.00 0.00 N ATOM 426 CA ILE A 27 6.635 -3.201 -4.382 1.00 0.00 C ATOM 427 C ILE A 27 8.123 -2.932 -4.186 1.00 0.00 C ATOM 428 O ILE A 27 8.972 -3.619 -4.754 1.00 0.00 O ATOM 429 CB ILE A 27 6.033 -2.181 -5.383 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.987 -2.783 -6.789 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.806 -0.865 -5.390 1.00 0.00 C ATOM 432 CD1 ILE A 27 4.679 -2.537 -7.508 1.00 0.00 C ATOM 0 H ILE A 27 5.086 -2.587 -3.105 1.00 0.00 H new ATOM 0 HA ILE A 27 6.515 -4.201 -4.798 1.00 0.00 H new ATOM 0 HB ILE A 27 5.017 -1.959 -5.056 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.802 -2.366 -7.381 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.159 -3.857 -6.722 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.351 -0.179 -6.105 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.779 -0.422 -4.394 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.841 -1.053 -5.676 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.717 -2.991 -8.498 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.862 -2.978 -6.938 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.515 -1.464 -7.607 1.00 0.00 H new ATOM 444 N ASN A 28 8.425 -1.930 -3.369 1.00 0.00 N ATOM 445 CA ASN A 28 9.802 -1.567 -3.085 1.00 0.00 C ATOM 446 C ASN A 28 10.421 -2.531 -2.081 1.00 0.00 C ATOM 447 O ASN A 28 11.635 -2.731 -2.071 1.00 0.00 O ATOM 448 CB ASN A 28 9.884 -0.132 -2.563 1.00 0.00 C ATOM 449 CG ASN A 28 10.957 0.678 -3.264 1.00 0.00 C ATOM 450 OD1 ASN A 28 12.070 0.199 -3.483 1.00 0.00 O ATOM 451 ND2 ASN A 28 10.627 1.913 -3.622 1.00 0.00 N ATOM 0 H ASN A 28 7.731 -1.355 -2.892 1.00 0.00 H new ATOM 0 HA ASN A 28 10.366 -1.631 -4.015 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.919 0.356 -2.697 1.00 0.00 H new ATOM 0 HB3 ASN A 28 10.087 -0.149 -1.492 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.308 2.505 -4.098 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.693 2.270 -3.421 1.00 0.00 H new ATOM 458 N GLU A 29 9.583 -3.143 -1.246 1.00 0.00 N ATOM 459 CA GLU A 29 10.066 -4.095 -0.263 1.00 0.00 C ATOM 460 C GLU A 29 10.059 -5.504 -0.836 1.00 0.00 C ATOM 461 O GLU A 29 9.955 -6.492 -0.109 1.00 0.00 O ATOM 462 CB GLU A 29 9.233 -4.030 1.017 1.00 0.00 C ATOM 463 CG GLU A 29 9.783 -3.065 2.054 1.00 0.00 C ATOM 464 CD GLU A 29 9.368 -3.425 3.467 1.00 0.00 C ATOM 465 OE1 GLU A 29 8.168 -3.693 3.682 1.00 0.00 O ATOM 466 OE2 GLU A 29 10.244 -3.440 4.357 1.00 0.00 O ATOM 0 H GLU A 29 8.574 -2.994 -1.235 1.00 0.00 H new ATOM 0 HA GLU A 29 11.093 -3.830 -0.011 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.215 -3.735 0.763 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.177 -5.027 1.455 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.871 -3.052 1.991 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.439 -2.057 1.824 1.00 0.00 H new ATOM 473 N TYR A 30 10.190 -5.575 -2.151 1.00 0.00 N ATOM 474 CA TYR A 30 10.225 -6.831 -2.867 1.00 0.00 C ATOM 475 C TYR A 30 11.492 -6.905 -3.707 1.00 0.00 C ATOM 476 O TYR A 30 12.081 -7.973 -3.878 1.00 0.00 O ATOM 477 CB TYR A 30 8.986 -6.984 -3.752 1.00 0.00 C ATOM 478 CG TYR A 30 8.018 -8.038 -3.261 1.00 0.00 C ATOM 479 CD1 TYR A 30 8.387 -9.376 -3.211 1.00 0.00 C ATOM 480 CD2 TYR A 30 6.738 -7.694 -2.848 1.00 0.00 C ATOM 481 CE1 TYR A 30 7.505 -10.343 -2.763 1.00 0.00 C ATOM 482 CE2 TYR A 30 5.852 -8.654 -2.397 1.00 0.00 C ATOM 483 CZ TYR A 30 6.240 -9.977 -2.358 1.00 0.00 C ATOM 484 OH TYR A 30 5.360 -10.935 -1.911 1.00 0.00 O ATOM 0 H TYR A 30 10.275 -4.755 -2.751 1.00 0.00 H new ATOM 0 HA TYR A 30 10.227 -7.648 -2.146 1.00 0.00 H new ATOM 0 HB2 TYR A 30 8.469 -6.026 -3.808 1.00 0.00 H new ATOM 0 HB3 TYR A 30 9.302 -7.236 -4.764 1.00 0.00 H new ATOM 0 HD1 TYR A 30 9.378 -9.666 -3.527 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.430 -6.659 -2.880 1.00 0.00 H new ATOM 0 HE1 TYR A 30 7.807 -11.380 -2.731 1.00 0.00 H new ATOM 0 HE2 TYR A 30 4.861 -8.370 -2.077 1.00 0.00 H new ATOM 0 HH TYR A 30 4.512 -10.510 -1.663 1.00 0.00 H new ATOM 494 N PHE A 31 11.910 -5.751 -4.213 1.00 0.00 N ATOM 495 CA PHE A 31 13.111 -5.659 -5.021 1.00 0.00 C ATOM 496 C PHE A 31 14.336 -5.413 -4.142 1.00 0.00 C ATOM 497 O PHE A 31 15.470 -5.615 -4.576 1.00 0.00 O ATOM 498 CB PHE A 31 12.973 -4.540 -6.055 1.00 0.00 C ATOM 499 CG PHE A 31 12.481 -5.017 -7.392 1.00 0.00 C ATOM 500 CD1 PHE A 31 11.191 -5.502 -7.538 1.00 0.00 C ATOM 501 CD2 PHE A 31 13.309 -4.978 -8.502 1.00 0.00 C ATOM 502 CE1 PHE A 31 10.737 -5.942 -8.767 1.00 0.00 C ATOM 503 CE2 PHE A 31 12.860 -5.416 -9.734 1.00 0.00 C ATOM 504 CZ PHE A 31 11.572 -5.899 -9.866 1.00 0.00 C ATOM 0 H PHE A 31 11.428 -4.863 -4.074 1.00 0.00 H new ATOM 0 HA PHE A 31 13.244 -6.607 -5.543 1.00 0.00 H new ATOM 0 HB2 PHE A 31 12.286 -3.785 -5.672 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.940 -4.055 -6.185 1.00 0.00 H new ATOM 0 HD1 PHE A 31 10.533 -5.537 -6.682 1.00 0.00 H new ATOM 0 HD2 PHE A 31 14.316 -4.601 -8.404 1.00 0.00 H new ATOM 0 HE1 PHE A 31 9.730 -6.319 -8.868 1.00 0.00 H new ATOM 0 HE2 PHE A 31 13.515 -5.381 -10.592 1.00 0.00 H new ATOM 0 HZ PHE A 31 11.219 -6.242 -10.827 1.00 0.00 H new