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= -1.06 K(o=-1.1,f=-6.2!) USER MOD Single : A 533 THR OG1 : rot 180:sc= 0 USER MOD Single : A 538 THR OG1 : rot 80:sc= 1.2 USER MOD Single : A 540 GLN : amide:sc= -0.104 K(o=-0.1,f=-1.3) USER MOD Single : A 541 ASN : amide:sc= 0 X(o=0,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 344 N GLN A 532 -4.044 -2.045 0.002 1.00 0.23 N ATOM 345 CA GLN A 532 -2.961 -1.990 -0.970 1.00 0.32 C ATOM 346 C GLN A 532 -1.944 -0.935 -0.560 1.00 0.33 C ATOM 347 O GLN A 532 -0.745 -1.145 -0.673 1.00 0.41 O ATOM 348 CB GLN A 532 -3.505 -1.680 -2.371 1.00 0.40 C ATOM 349 CG GLN A 532 -2.436 -1.393 -3.424 1.00 0.97 C ATOM 350 CD GLN A 532 -1.526 -2.577 -3.702 1.00 1.51 C ATOM 351 OE1 GLN A 532 -1.262 -3.400 -2.829 1.00 2.20 O ATOM 352 NE2 GLN A 532 -1.049 -2.675 -4.928 1.00 2.06 N ATOM 0 HA GLN A 532 -2.473 -2.964 -0.997 1.00 0.32 H new ATOM 0 HB2 GLN A 532 -4.108 -2.524 -2.706 1.00 0.40 H new ATOM 0 HB3 GLN A 532 -4.170 -0.819 -2.305 1.00 0.40 H new ATOM 0 HG2 GLN A 532 -2.923 -1.093 -4.352 1.00 0.97 H new ATOM 0 HG3 GLN A 532 -1.830 -0.549 -3.095 1.00 0.97 H new ATOM 0 HE21 GLN A 532 -1.290 -1.972 -5.627 1.00 2.06 H new ATOM 0 HE22 GLN A 532 -0.439 -3.454 -5.177 1.00 2.06 H new ATOM 361 N THR A 533 -2.432 0.186 -0.053 1.00 0.29 N ATOM 362 CA THR A 533 -1.561 1.273 0.347 1.00 0.36 C ATOM 363 C THR A 533 -0.711 0.898 1.562 1.00 0.35 C ATOM 364 O THR A 533 0.489 1.158 1.575 1.00 0.41 O ATOM 365 CB THR A 533 -2.361 2.554 0.646 1.00 0.41 C ATOM 366 OG1 THR A 533 -3.166 2.889 -0.493 1.00 0.45 O ATOM 367 CG2 THR A 533 -1.429 3.712 0.964 1.00 0.53 C ATOM 0 H THR A 533 -3.426 0.364 0.090 1.00 0.29 H new ATOM 0 HA THR A 533 -0.895 1.466 -0.494 1.00 0.36 H new ATOM 0 HB THR A 533 -2.997 2.372 1.513 1.00 0.41 H new ATOM 0 HG1 THR A 533 -3.677 3.703 -0.304 1.00 0.45 H new ATOM 0 HG21 THR A 533 -2.017 4.606 1.172 1.00 0.53 H new ATOM 0 HG22 THR A 533 -0.825 3.464 1.837 1.00 0.53 H new ATOM 0 HG23 THR A 533 -0.775 3.898 0.112 1.00 0.53 H new ATOM 375 N VAL A 534 -1.313 0.263 2.566 1.00 0.29 N ATOM 376 CA VAL A 534 -0.580 -0.057 3.789 1.00 0.32 C ATOM 377 C VAL A 534 0.543 -1.068 3.527 1.00 0.32 C ATOM 378 O VAL A 534 1.649 -0.925 4.056 1.00 0.35 O ATOM 379 CB VAL A 534 -1.501 -0.560 4.928 1.00 0.32 C ATOM 380 CG1 VAL A 534 -2.477 0.531 5.345 1.00 0.36 C ATOM 381 CG2 VAL A 534 -2.251 -1.818 4.526 1.00 0.28 C ATOM 0 H VAL A 534 -2.288 -0.035 2.559 1.00 0.29 H new ATOM 0 HA VAL A 534 -0.134 0.880 4.123 1.00 0.32 H new ATOM 0 HB VAL A 534 -0.868 -0.810 5.779 1.00 0.32 H new ATOM 0 HG11 VAL A 534 -3.116 0.160 6.146 1.00 0.36 H new ATOM 0 HG12 VAL A 534 -1.922 1.401 5.697 1.00 0.36 H new ATOM 0 HG13 VAL A 534 -3.093 0.814 4.491 1.00 0.36 H new ATOM 0 HG21 VAL A 534 -2.887 -2.141 5.350 1.00 0.28 H new ATOM 0 HG22 VAL A 534 -2.868 -1.610 3.652 1.00 0.28 H new ATOM 0 HG23 VAL A 534 -1.537 -2.607 4.287 1.00 0.28 H new ATOM 391 N GLU A 535 0.281 -2.073 2.696 1.00 0.29 N ATOM 392 CA GLU A 535 1.324 -3.015 2.324 1.00 0.32 C ATOM 393 C GLU A 535 2.316 -2.356 1.366 1.00 0.36 C ATOM 394 O GLU A 535 3.506 -2.646 1.401 1.00 0.39 O ATOM 395 CB GLU A 535 0.733 -4.283 1.699 1.00 0.34 C ATOM 396 CG GLU A 535 -0.068 -4.035 0.433 1.00 0.36 C ATOM 397 CD GLU A 535 -0.330 -5.302 -0.351 1.00 0.54 C ATOM 398 OE1 GLU A 535 -1.307 -6.013 -0.030 1.00 0.81 O ATOM 399 OE2 GLU A 535 0.430 -5.595 -1.295 1.00 0.69 O ATOM 0 H GLU A 535 -0.631 -2.252 2.275 1.00 0.29 H new ATOM 0 HA GLU A 535 1.853 -3.308 3.231 1.00 0.32 H new ATOM 0 HB2 GLU A 535 1.544 -4.976 1.473 1.00 0.34 H new ATOM 0 HB3 GLU A 535 0.091 -4.771 2.432 1.00 0.34 H new ATOM 0 HG2 GLU A 535 -1.019 -3.572 0.695 1.00 0.36 H new ATOM 0 HG3 GLU A 535 0.468 -3.327 -0.198 1.00 0.36 H new ATOM 406 N ARG A 536 1.818 -1.449 0.534 1.00 0.38 N ATOM 407 CA ARG A 536 2.653 -0.759 -0.442 1.00 0.44 C ATOM 408 C ARG A 536 3.618 0.214 0.228 1.00 0.46 C ATOM 409 O ARG A 536 4.775 0.294 -0.160 1.00 0.49 O ATOM 410 CB ARG A 536 1.775 -0.051 -1.478 1.00 0.49 C ATOM 411 CG ARG A 536 2.531 0.822 -2.461 1.00 0.59 C ATOM 412 CD ARG A 536 2.436 2.281 -2.063 1.00 0.65 C ATOM 413 NE ARG A 536 1.049 2.739 -2.029 1.00 0.70 N ATOM 414 CZ ARG A 536 0.656 3.974 -2.340 1.00 0.93 C ATOM 415 NH1 ARG A 536 1.536 4.862 -2.783 1.00 1.38 N ATOM 416 NH2 ARG A 536 -0.626 4.309 -2.232 1.00 0.94 N ATOM 0 H ARG A 536 0.836 -1.173 0.516 1.00 0.38 H new ATOM 0 HA ARG A 536 3.262 -1.503 -0.955 1.00 0.44 H new ATOM 0 HB2 ARG A 536 1.217 -0.803 -2.036 1.00 0.49 H new ATOM 0 HB3 ARG A 536 1.044 0.565 -0.954 1.00 0.49 H new ATOM 0 HG2 ARG A 536 3.577 0.517 -2.497 1.00 0.59 H new ATOM 0 HG3 ARG A 536 2.125 0.686 -3.463 1.00 0.59 H new ATOM 0 HD2 ARG A 536 2.891 2.422 -1.082 1.00 0.65 H new ATOM 0 HD3 ARG A 536 3.004 2.889 -2.768 1.00 0.65 H new ATOM 0 HE ARG A 536 0.333 2.069 -1.748 1.00 0.70 H new ATOM 0 HH11 ARG A 536 2.516 4.600 -2.886 1.00 1.38 H new ATOM 0 HH12 ARG A 536 1.232 5.806 -3.020 1.00 1.38 H new ATOM 0 HH21 ARG A 536 -1.308 3.621 -1.911 1.00 0.94 H new ATOM 0 HH22 ARG A 536 -0.928 5.254 -2.470 1.00 0.94 H new ATOM 430 N VAL A 537 3.152 0.955 1.227 1.00 0.45 N ATOM 431 CA VAL A 537 4.035 1.853 1.966 1.00 0.49 C ATOM 432 C VAL A 537 5.079 1.044 2.723 1.00 0.45 C ATOM 433 O VAL A 537 6.251 1.413 2.785 1.00 0.48 O ATOM 434 CB VAL A 537 3.272 2.780 2.942 1.00 0.51 C ATOM 435 CG1 VAL A 537 2.284 3.643 2.180 1.00 0.55 C ATOM 436 CG2 VAL A 537 2.555 1.988 4.028 1.00 0.47 C ATOM 0 H VAL A 537 2.182 0.954 1.542 1.00 0.45 H new ATOM 0 HA VAL A 537 4.520 2.498 1.233 1.00 0.49 H new ATOM 0 HB VAL A 537 4.005 3.421 3.432 1.00 0.51 H new ATOM 0 HG11 VAL A 537 1.753 4.291 2.878 1.00 0.55 H new ATOM 0 HG12 VAL A 537 2.819 4.254 1.453 1.00 0.55 H new ATOM 0 HG13 VAL A 537 1.568 3.005 1.661 1.00 0.55 H new ATOM 0 HG21 VAL A 537 2.031 2.674 4.693 1.00 0.47 H new ATOM 0 HG22 VAL A 537 1.837 1.309 3.569 1.00 0.47 H new ATOM 0 HG23 VAL A 537 3.283 1.413 4.600 1.00 0.47 H new ATOM 446 N THR A 538 4.640 -0.072 3.282 1.00 0.40 N ATOM 447 CA THR A 538 5.533 -1.013 3.929 1.00 0.38 C ATOM 448 C THR A 538 6.542 -1.571 2.917 1.00 0.36 C ATOM 449 O THR A 538 7.726 -1.738 3.220 1.00 0.34 O ATOM 450 CB THR A 538 4.715 -2.151 4.558 1.00 0.35 C ATOM 451 OG1 THR A 538 3.809 -1.618 5.533 1.00 0.36 O ATOM 452 CG2 THR A 538 5.612 -3.188 5.203 1.00 0.36 C ATOM 0 H THR A 538 3.658 -0.348 3.299 1.00 0.40 H new ATOM 0 HA THR A 538 6.087 -0.499 4.715 1.00 0.38 H new ATOM 0 HB THR A 538 4.152 -2.640 3.763 1.00 0.35 H new ATOM 0 HG1 THR A 538 3.024 -1.245 5.081 1.00 0.36 H new ATOM 0 HG21 THR A 538 5.000 -3.978 5.638 1.00 0.36 H new ATOM 0 HG22 THR A 538 6.275 -3.615 4.450 1.00 0.36 H new ATOM 0 HG23 THR A 538 6.207 -2.718 5.986 1.00 0.36 H new ATOM 460 N LEU A 539 6.064 -1.818 1.702 1.00 0.37 N ATOM 461 CA LEU A 539 6.904 -2.292 0.615 1.00 0.37 C ATOM 462 C LEU A 539 7.901 -1.204 0.220 1.00 0.38 C ATOM 463 O LEU A 539 9.081 -1.479 0.029 1.00 0.35 O ATOM 464 CB LEU A 539 6.011 -2.705 -0.571 1.00 0.42 C ATOM 465 CG LEU A 539 6.712 -3.161 -1.857 1.00 0.47 C ATOM 466 CD1 LEU A 539 7.095 -1.960 -2.697 1.00 0.52 C ATOM 467 CD2 LEU A 539 7.931 -4.019 -1.548 1.00 0.44 C ATOM 0 H LEU A 539 5.084 -1.695 1.446 1.00 0.37 H new ATOM 0 HA LEU A 539 7.476 -3.164 0.932 1.00 0.37 H new ATOM 0 HB2 LEU A 539 5.360 -3.513 -0.237 1.00 0.42 H new ATOM 0 HB3 LEU A 539 5.368 -1.860 -0.819 1.00 0.42 H new ATOM 0 HG LEU A 539 6.015 -3.776 -2.426 1.00 0.47 H new ATOM 0 HD11 LEU A 539 7.592 -2.296 -3.607 1.00 0.52 H new ATOM 0 HD12 LEU A 539 6.198 -1.399 -2.959 1.00 0.52 H new ATOM 0 HD13 LEU A 539 7.771 -1.320 -2.130 1.00 0.52 H new ATOM 0 HD21 LEU A 539 8.405 -4.326 -2.480 1.00 0.44 H new ATOM 0 HD22 LEU A 539 8.640 -3.443 -0.953 1.00 0.44 H new ATOM 0 HD23 LEU A 539 7.622 -4.903 -0.990 1.00 0.44 H new ATOM 479 N GLN A 540 7.420 0.030 0.108 1.00 0.43 N ATOM 480 CA GLN A 540 8.288 1.166 -0.198 1.00 0.45 C ATOM 481 C GLN A 540 9.384 1.312 0.849 1.00 0.35 C ATOM 482 O GLN A 540 10.496 1.733 0.543 1.00 0.30 O ATOM 483 CB GLN A 540 7.495 2.464 -0.285 1.00 0.58 C ATOM 484 CG GLN A 540 6.480 2.479 -1.410 1.00 0.69 C ATOM 485 CD GLN A 540 7.116 2.353 -2.781 1.00 0.73 C ATOM 486 OE1 GLN A 540 7.264 1.255 -3.313 1.00 1.05 O ATOM 487 NE2 GLN A 540 7.488 3.476 -3.366 1.00 1.55 N ATOM 0 H GLN A 540 6.436 0.271 0.224 1.00 0.43 H new ATOM 0 HA GLN A 540 8.744 0.969 -1.168 1.00 0.45 H new ATOM 0 HB2 GLN A 540 6.979 2.629 0.661 1.00 0.58 H new ATOM 0 HB3 GLN A 540 8.187 3.295 -0.420 1.00 0.58 H new ATOM 0 HG2 GLN A 540 5.774 1.661 -1.266 1.00 0.69 H new ATOM 0 HG3 GLN A 540 5.908 3.406 -1.364 1.00 0.69 H new ATOM 0 HE21 GLN A 540 7.348 4.368 -2.892 1.00 1.55 H new ATOM 0 HE22 GLN A 540 7.915 3.452 -4.292 1.00 1.55 H new ATOM 496 N ASN A 541 9.058 0.969 2.088 1.00 0.37 N ATOM 497 CA ASN A 541 10.042 0.962 3.167 1.00 0.34 C ATOM 498 C ASN A 541 11.129 -0.067 2.873 1.00 0.25 C ATOM 499 O ASN A 541 12.322 0.201 3.034 1.00 0.25 O ATOM 500 CB ASN A 541 9.372 0.639 4.506 1.00 0.42 C ATOM 501 CG ASN A 541 10.326 0.785 5.677 1.00 0.49 C ATOM 502 OD1 ASN A 541 11.046 -0.150 6.030 1.00 1.08 O ATOM 503 ND2 ASN A 541 10.323 1.955 6.298 1.00 1.21 N ATOM 0 H ASN A 541 8.119 0.691 2.373 1.00 0.37 H new ATOM 0 HA ASN A 541 10.491 1.953 3.232 1.00 0.34 H new ATOM 0 HB2 ASN A 541 8.518 1.300 4.651 1.00 0.42 H new ATOM 0 HB3 ASN A 541 8.985 -0.380 4.480 1.00 0.42 H new ATOM 0 HD21 ASN A 541 10.933 2.108 7.101 1.00 1.21 H new ATOM 0 HD22 ASN A 541 9.711 2.703 5.973 1.00 1.21 H new