USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 532 GLN : amide:sc= -0.454 X(o=-0.45,f=-0.33) USER MOD Single : A 533 THR OG1 : rot 180:sc= 0 USER MOD Single : A 538 THR OG1 : rot 85:sc= 1.27 USER MOD Single : A 540 GLN : amide:sc= -0.0621 K(o=-0.062,f=-0.82) USER MOD Single : A 541 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 344 N GLN A 532 -4.212 -2.071 -0.021 1.00 0.23 N ATOM 345 CA GLN A 532 -3.254 -2.080 -1.117 1.00 0.32 C ATOM 346 C GLN A 532 -2.181 -1.025 -0.851 1.00 0.33 C ATOM 347 O GLN A 532 -1.012 -1.205 -1.171 1.00 0.41 O ATOM 348 CB GLN A 532 -3.969 -1.800 -2.439 1.00 0.40 C ATOM 349 CG GLN A 532 -3.360 -2.485 -3.661 1.00 0.97 C ATOM 350 CD GLN A 532 -1.877 -2.224 -3.843 1.00 1.51 C ATOM 351 OE1 GLN A 532 -1.476 -1.236 -4.459 1.00 2.20 O ATOM 352 NE2 GLN A 532 -1.053 -3.130 -3.339 1.00 2.06 N ATOM 0 HA GLN A 532 -2.782 -3.060 -1.186 1.00 0.32 H new ATOM 0 HB2 GLN A 532 -5.009 -2.114 -2.346 1.00 0.40 H new ATOM 0 HB3 GLN A 532 -3.975 -0.724 -2.610 1.00 0.40 H new ATOM 0 HG2 GLN A 532 -3.521 -3.560 -3.580 1.00 0.97 H new ATOM 0 HG3 GLN A 532 -3.889 -2.150 -4.553 1.00 0.97 H new ATOM 0 HE21 GLN A 532 -1.426 -3.934 -2.835 1.00 2.06 H new ATOM 0 HE22 GLN A 532 -0.045 -3.023 -3.455 1.00 2.06 H new ATOM 361 N THR A 533 -2.590 0.066 -0.223 1.00 0.29 N ATOM 362 CA THR A 533 -1.682 1.161 0.074 1.00 0.36 C ATOM 363 C THR A 533 -0.707 0.787 1.187 1.00 0.35 C ATOM 364 O THR A 533 0.497 0.998 1.053 1.00 0.41 O ATOM 365 CB THR A 533 -2.451 2.435 0.473 1.00 0.41 C ATOM 366 OG1 THR A 533 -3.457 2.720 -0.505 1.00 0.45 O ATOM 367 CG2 THR A 533 -1.507 3.623 0.589 1.00 0.53 C ATOM 0 H THR A 533 -3.549 0.216 0.092 1.00 0.29 H new ATOM 0 HA THR A 533 -1.118 1.361 -0.837 1.00 0.36 H new ATOM 0 HB THR A 533 -2.918 2.264 1.443 1.00 0.41 H new ATOM 0 HG1 THR A 533 -3.945 3.530 -0.246 1.00 0.45 H new ATOM 0 HG21 THR A 533 -2.073 4.511 0.872 1.00 0.53 H new ATOM 0 HG22 THR A 533 -0.753 3.416 1.349 1.00 0.53 H new ATOM 0 HG23 THR A 533 -1.018 3.794 -0.370 1.00 0.53 H new ATOM 375 N VAL A 534 -1.218 0.219 2.277 1.00 0.29 N ATOM 376 CA VAL A 534 -0.376 -0.109 3.426 1.00 0.32 C ATOM 377 C VAL A 534 0.697 -1.140 3.064 1.00 0.32 C ATOM 378 O VAL A 534 1.832 -1.042 3.525 1.00 0.35 O ATOM 379 CB VAL A 534 -1.191 -0.590 4.652 1.00 0.32 C ATOM 380 CG1 VAL A 534 -2.102 0.521 5.154 1.00 0.36 C ATOM 381 CG2 VAL A 534 -2.001 -1.835 4.332 1.00 0.28 C ATOM 0 H VAL A 534 -2.203 -0.022 2.389 1.00 0.29 H new ATOM 0 HA VAL A 534 0.116 0.822 3.709 1.00 0.32 H new ATOM 0 HB VAL A 534 -0.482 -0.849 5.439 1.00 0.32 H new ATOM 0 HG11 VAL A 534 -2.668 0.166 6.016 1.00 0.36 H new ATOM 0 HG12 VAL A 534 -1.500 1.382 5.444 1.00 0.36 H new ATOM 0 HG13 VAL A 534 -2.792 0.812 4.362 1.00 0.36 H new ATOM 0 HG21 VAL A 534 -2.560 -2.143 5.216 1.00 0.28 H new ATOM 0 HG22 VAL A 534 -2.696 -1.618 3.521 1.00 0.28 H new ATOM 0 HG23 VAL A 534 -1.329 -2.638 4.029 1.00 0.28 H new ATOM 391 N GLU A 535 0.348 -2.121 2.242 1.00 0.29 N ATOM 392 CA GLU A 535 1.324 -3.103 1.791 1.00 0.32 C ATOM 393 C GLU A 535 2.288 -2.475 0.783 1.00 0.36 C ATOM 394 O GLU A 535 3.475 -2.788 0.769 1.00 0.39 O ATOM 395 CB GLU A 535 0.619 -4.318 1.187 1.00 0.34 C ATOM 396 CG GLU A 535 -0.254 -3.979 -0.004 1.00 0.36 C ATOM 397 CD GLU A 535 -0.914 -5.193 -0.619 1.00 0.54 C ATOM 398 OE1 GLU A 535 -0.212 -5.998 -1.262 1.00 0.69 O ATOM 399 OE2 GLU A 535 -2.136 -5.357 -0.455 1.00 0.81 O ATOM 0 H GLU A 535 -0.595 -2.257 1.877 1.00 0.29 H new ATOM 0 HA GLU A 535 1.903 -3.439 2.651 1.00 0.32 H new ATOM 0 HB2 GLU A 535 1.368 -5.049 0.882 1.00 0.34 H new ATOM 0 HB3 GLU A 535 0.006 -4.791 1.954 1.00 0.34 H new ATOM 0 HG2 GLU A 535 -1.024 -3.272 0.306 1.00 0.36 H new ATOM 0 HG3 GLU A 535 0.351 -3.479 -0.760 1.00 0.36 H new ATOM 406 N ARG A 536 1.772 -1.560 -0.035 1.00 0.38 N ATOM 407 CA ARG A 536 2.583 -0.882 -1.037 1.00 0.44 C ATOM 408 C ARG A 536 3.614 0.036 -0.377 1.00 0.46 C ATOM 409 O ARG A 536 4.787 0.023 -0.748 1.00 0.49 O ATOM 410 CB ARG A 536 1.687 -0.108 -2.007 1.00 0.49 C ATOM 411 CG ARG A 536 2.447 0.709 -3.035 1.00 0.59 C ATOM 412 CD ARG A 536 2.453 2.183 -2.672 1.00 0.65 C ATOM 413 NE ARG A 536 1.140 2.796 -2.875 1.00 0.70 N ATOM 414 CZ ARG A 536 0.755 3.948 -2.330 1.00 0.93 C ATOM 415 NH1 ARG A 536 1.571 4.620 -1.524 1.00 1.38 N ATOM 416 NH2 ARG A 536 -0.450 4.432 -2.596 1.00 0.94 N ATOM 0 H ARG A 536 0.793 -1.272 -0.021 1.00 0.38 H new ATOM 0 HA ARG A 536 3.132 -1.632 -1.606 1.00 0.44 H new ATOM 0 HB2 ARG A 536 1.038 -0.813 -2.527 1.00 0.49 H new ATOM 0 HB3 ARG A 536 1.041 0.558 -1.435 1.00 0.49 H new ATOM 0 HG2 ARG A 536 3.472 0.345 -3.106 1.00 0.59 H new ATOM 0 HG3 ARG A 536 1.993 0.576 -4.017 1.00 0.59 H new ATOM 0 HD2 ARG A 536 2.752 2.300 -1.630 1.00 0.65 H new ATOM 0 HD3 ARG A 536 3.195 2.704 -3.277 1.00 0.65 H new ATOM 0 HE ARG A 536 0.475 2.308 -3.475 1.00 0.70 H new ATOM 0 HH11 ARG A 536 2.501 4.254 -1.319 1.00 1.38 H new ATOM 0 HH12 ARG A 536 1.268 5.502 -1.111 1.00 1.38 H new ATOM 0 HH21 ARG A 536 -1.079 3.922 -3.216 1.00 0.94 H new ATOM 0 HH22 ARG A 536 -0.748 5.314 -2.180 1.00 0.94 H new ATOM 430 N VAL A 537 3.186 0.815 0.614 1.00 0.45 N ATOM 431 CA VAL A 537 4.109 1.688 1.338 1.00 0.49 C ATOM 432 C VAL A 537 5.152 0.854 2.069 1.00 0.45 C ATOM 433 O VAL A 537 6.322 1.225 2.145 1.00 0.48 O ATOM 434 CB VAL A 537 3.396 2.625 2.342 1.00 0.51 C ATOM 435 CG1 VAL A 537 2.385 3.493 1.624 1.00 0.55 C ATOM 436 CG2 VAL A 537 2.722 1.845 3.458 1.00 0.47 C ATOM 0 H VAL A 537 2.218 0.861 0.932 1.00 0.45 H new ATOM 0 HA VAL A 537 4.588 2.323 0.592 1.00 0.49 H new ATOM 0 HB VAL A 537 4.156 3.262 2.796 1.00 0.51 H new ATOM 0 HG11 VAL A 537 1.891 4.147 2.343 1.00 0.55 H new ATOM 0 HG12 VAL A 537 2.893 4.098 0.873 1.00 0.55 H new ATOM 0 HG13 VAL A 537 1.642 2.860 1.139 1.00 0.55 H new ATOM 0 HG21 VAL A 537 2.233 2.538 4.142 1.00 0.47 H new ATOM 0 HG22 VAL A 537 1.979 1.170 3.033 1.00 0.47 H new ATOM 0 HG23 VAL A 537 3.470 1.267 4.001 1.00 0.47 H new ATOM 446 N THR A 538 4.709 -0.270 2.613 1.00 0.40 N ATOM 447 CA THR A 538 5.593 -1.204 3.286 1.00 0.38 C ATOM 448 C THR A 538 6.625 -1.785 2.308 1.00 0.36 C ATOM 449 O THR A 538 7.802 -1.924 2.642 1.00 0.34 O ATOM 450 CB THR A 538 4.777 -2.336 3.932 1.00 0.35 C ATOM 451 OG1 THR A 538 3.913 -1.798 4.941 1.00 0.36 O ATOM 452 CG2 THR A 538 5.682 -3.392 4.536 1.00 0.36 C ATOM 0 H THR A 538 3.730 -0.557 2.599 1.00 0.40 H new ATOM 0 HA THR A 538 6.129 -0.664 4.066 1.00 0.38 H new ATOM 0 HB THR A 538 4.179 -2.809 3.154 1.00 0.35 H new ATOM 0 HG1 THR A 538 3.086 -1.475 4.526 1.00 0.36 H new ATOM 0 HG21 THR A 538 5.075 -4.178 4.985 1.00 0.36 H new ATOM 0 HG22 THR A 538 6.312 -3.820 3.756 1.00 0.36 H new ATOM 0 HG23 THR A 538 6.311 -2.938 5.302 1.00 0.36 H new ATOM 460 N LEU A 539 6.183 -2.091 1.092 1.00 0.37 N ATOM 461 CA LEU A 539 7.067 -2.598 0.057 1.00 0.37 C ATOM 462 C LEU A 539 8.073 -1.515 -0.325 1.00 0.38 C ATOM 463 O LEU A 539 9.270 -1.776 -0.441 1.00 0.35 O ATOM 464 CB LEU A 539 6.215 -3.057 -1.147 1.00 0.42 C ATOM 465 CG LEU A 539 6.954 -3.480 -2.425 1.00 0.47 C ATOM 466 CD1 LEU A 539 7.382 -2.259 -3.220 1.00 0.52 C ATOM 467 CD2 LEU A 539 8.151 -4.361 -2.092 1.00 0.44 C ATOM 0 H LEU A 539 5.210 -1.994 0.801 1.00 0.37 H new ATOM 0 HA LEU A 539 7.633 -3.458 0.415 1.00 0.37 H new ATOM 0 HB2 LEU A 539 5.600 -3.896 -0.822 1.00 0.42 H new ATOM 0 HB3 LEU A 539 5.535 -2.245 -1.406 1.00 0.42 H new ATOM 0 HG LEU A 539 6.270 -4.065 -3.040 1.00 0.47 H new ATOM 0 HD11 LEU A 539 7.904 -2.577 -4.122 1.00 0.52 H new ATOM 0 HD12 LEU A 539 6.502 -1.678 -3.496 1.00 0.52 H new ATOM 0 HD13 LEU A 539 8.047 -1.645 -2.613 1.00 0.52 H new ATOM 0 HD21 LEU A 539 8.659 -4.648 -3.013 1.00 0.44 H new ATOM 0 HD22 LEU A 539 8.842 -3.810 -1.453 1.00 0.44 H new ATOM 0 HD23 LEU A 539 7.810 -5.256 -1.571 1.00 0.44 H new ATOM 479 N GLN A 540 7.584 -0.294 -0.495 1.00 0.43 N ATOM 480 CA GLN A 540 8.450 0.841 -0.793 1.00 0.45 C ATOM 481 C GLN A 540 9.394 1.124 0.367 1.00 0.35 C ATOM 482 O GLN A 540 10.468 1.687 0.178 1.00 0.30 O ATOM 483 CB GLN A 540 7.622 2.078 -1.104 1.00 0.58 C ATOM 484 CG GLN A 540 6.796 1.937 -2.364 1.00 0.69 C ATOM 485 CD GLN A 540 7.651 1.871 -3.616 1.00 0.73 C ATOM 486 OE1 GLN A 540 8.737 2.452 -3.673 1.00 1.05 O ATOM 487 NE2 GLN A 540 7.172 1.165 -4.627 1.00 1.55 N ATOM 0 H GLN A 540 6.592 -0.063 -0.432 1.00 0.43 H new ATOM 0 HA GLN A 540 9.046 0.587 -1.669 1.00 0.45 H new ATOM 0 HB2 GLN A 540 6.960 2.285 -0.264 1.00 0.58 H new ATOM 0 HB3 GLN A 540 8.286 2.936 -1.206 1.00 0.58 H new ATOM 0 HG2 GLN A 540 6.187 1.036 -2.296 1.00 0.69 H new ATOM 0 HG3 GLN A 540 6.110 2.780 -2.441 1.00 0.69 H new ATOM 0 HE21 GLN A 540 6.269 0.699 -4.541 1.00 1.55 H new ATOM 0 HE22 GLN A 540 7.706 1.087 -5.493 1.00 1.55 H new ATOM 496 N ASN A 541 8.976 0.745 1.565 1.00 0.37 N ATOM 497 CA ASN A 541 9.821 0.873 2.750 1.00 0.34 C ATOM 498 C ASN A 541 10.955 -0.143 2.683 1.00 0.25 C ATOM 499 O ASN A 541 12.097 0.154 3.037 1.00 0.25 O ATOM 500 CB ASN A 541 9.004 0.664 4.028 1.00 0.42 C ATOM 501 CG ASN A 541 9.763 1.063 5.277 1.00 0.49 C ATOM 502 OD1 ASN A 541 9.725 2.220 5.696 1.00 1.08 O ATOM 503 ND2 ASN A 541 10.438 0.109 5.896 1.00 1.21 N ATOM 0 H ASN A 541 8.055 0.345 1.746 1.00 0.37 H new ATOM 0 HA ASN A 541 10.237 1.880 2.773 1.00 0.34 H new ATOM 0 HB2 ASN A 541 8.084 1.245 3.966 1.00 0.42 H new ATOM 0 HB3 ASN A 541 8.715 -0.384 4.102 1.00 0.42 H new ATOM 0 HD21 ASN A 541 10.951 0.320 6.752 1.00 1.21 H new ATOM 0 HD22 ASN A 541 10.445 -0.838 5.518 1.00 1.21 H new