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 X(o=0,f=0) USER MOD Single : A 533 THR OG1 : rot 180:sc= 0 USER MOD Single : A 538 THR OG1 : rot 88:sc= 1.15 USER MOD Single : A 540 GLN : amide:sc= -1.33 K(o=-1.3,f=-0.093) USER MOD Single : A 541 ASN : amide:sc= 0 K(o=0,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 344 N GLN A 532 -3.938 -2.039 -0.039 1.00 0.23 N ATOM 345 CA GLN A 532 -2.868 -1.804 -1.000 1.00 0.32 C ATOM 346 C GLN A 532 -1.953 -0.685 -0.521 1.00 0.33 C ATOM 347 O GLN A 532 -0.739 -0.767 -0.667 1.00 0.41 O ATOM 348 CB GLN A 532 -3.440 -1.445 -2.371 1.00 0.40 C ATOM 349 CG GLN A 532 -2.380 -1.217 -3.434 1.00 0.97 C ATOM 350 CD GLN A 532 -2.965 -0.701 -4.733 1.00 1.51 C ATOM 351 OE1 GLN A 532 -3.077 0.507 -4.938 1.00 2.20 O ATOM 352 NE2 GLN A 532 -3.349 -1.612 -5.611 1.00 2.06 N ATOM 0 HA GLN A 532 -2.290 -2.724 -1.088 1.00 0.32 H new ATOM 0 HB2 GLN A 532 -4.104 -2.245 -2.698 1.00 0.40 H new ATOM 0 HB3 GLN A 532 -4.047 -0.545 -2.277 1.00 0.40 H new ATOM 0 HG2 GLN A 532 -1.644 -0.504 -3.062 1.00 0.97 H new ATOM 0 HG3 GLN A 532 -1.852 -2.152 -3.623 1.00 0.97 H new ATOM 0 HE21 GLN A 532 -3.237 -2.603 -5.399 1.00 2.06 H new ATOM 0 HE22 GLN A 532 -3.757 -1.323 -6.500 1.00 2.06 H new ATOM 361 N THR A 533 -2.541 0.352 0.060 1.00 0.29 N ATOM 362 CA THR A 533 -1.772 1.499 0.522 1.00 0.36 C ATOM 363 C THR A 533 -0.823 1.105 1.655 1.00 0.35 C ATOM 364 O THR A 533 0.358 1.454 1.630 1.00 0.41 O ATOM 365 CB THR A 533 -2.688 2.644 0.997 1.00 0.41 C ATOM 366 OG1 THR A 533 -3.638 2.970 -0.027 1.00 0.45 O ATOM 367 CG2 THR A 533 -1.871 3.882 1.331 1.00 0.53 C ATOM 0 H THR A 533 -3.546 0.422 0.222 1.00 0.29 H new ATOM 0 HA THR A 533 -1.188 1.851 -0.329 1.00 0.36 H new ATOM 0 HB THR A 533 -3.212 2.311 1.893 1.00 0.41 H new ATOM 0 HG1 THR A 533 -4.217 3.697 0.284 1.00 0.45 H new ATOM 0 HG21 THR A 533 -2.537 4.678 1.664 1.00 0.53 H new ATOM 0 HG22 THR A 533 -1.161 3.647 2.124 1.00 0.53 H new ATOM 0 HG23 THR A 533 -1.328 4.210 0.444 1.00 0.53 H new ATOM 375 N VAL A 534 -1.330 0.355 2.633 1.00 0.29 N ATOM 376 CA VAL A 534 -0.521 -0.025 3.786 1.00 0.32 C ATOM 377 C VAL A 534 0.637 -0.939 3.376 1.00 0.32 C ATOM 378 O VAL A 534 1.754 -0.800 3.882 1.00 0.35 O ATOM 379 CB VAL A 534 -1.357 -0.680 4.913 1.00 0.32 C ATOM 380 CG1 VAL A 534 -2.391 0.302 5.443 1.00 0.36 C ATOM 381 CG2 VAL A 534 -2.034 -1.956 4.442 1.00 0.28 C ATOM 0 H VAL A 534 -2.287 0.003 2.649 1.00 0.29 H new ATOM 0 HA VAL A 534 -0.109 0.900 4.189 1.00 0.32 H new ATOM 0 HB VAL A 534 -0.673 -0.947 5.719 1.00 0.32 H new ATOM 0 HG11 VAL A 534 -2.971 -0.172 6.235 1.00 0.36 H new ATOM 0 HG12 VAL A 534 -1.886 1.182 5.841 1.00 0.36 H new ATOM 0 HG13 VAL A 534 -3.058 0.601 4.634 1.00 0.36 H new ATOM 0 HG21 VAL A 534 -2.611 -2.386 5.261 1.00 0.28 H new ATOM 0 HG22 VAL A 534 -2.700 -1.729 3.609 1.00 0.28 H new ATOM 0 HG23 VAL A 534 -1.278 -2.671 4.117 1.00 0.28 H new ATOM 391 N GLU A 535 0.386 -1.864 2.451 1.00 0.29 N ATOM 392 CA GLU A 535 1.449 -2.721 1.954 1.00 0.32 C ATOM 393 C GLU A 535 2.386 -1.931 1.048 1.00 0.36 C ATOM 394 O GLU A 535 3.579 -2.192 1.011 1.00 0.39 O ATOM 395 CB GLU A 535 0.886 -3.939 1.212 1.00 0.34 C ATOM 396 CG GLU A 535 0.106 -3.597 -0.045 1.00 0.36 C ATOM 397 CD GLU A 535 -0.193 -4.811 -0.899 1.00 0.54 C ATOM 398 OE1 GLU A 535 0.709 -5.275 -1.627 1.00 0.69 O ATOM 399 OE2 GLU A 535 -1.334 -5.316 -0.840 1.00 0.81 O ATOM 0 H GLU A 535 -0.531 -2.034 2.039 1.00 0.29 H new ATOM 0 HA GLU A 535 2.013 -3.087 2.812 1.00 0.32 H new ATOM 0 HB2 GLU A 535 1.710 -4.601 0.946 1.00 0.34 H new ATOM 0 HB3 GLU A 535 0.237 -4.495 1.889 1.00 0.34 H new ATOM 0 HG2 GLU A 535 -0.831 -3.115 0.234 1.00 0.36 H new ATOM 0 HG3 GLU A 535 0.672 -2.875 -0.633 1.00 0.36 H new ATOM 406 N ARG A 536 1.839 -0.955 0.332 1.00 0.38 N ATOM 407 CA ARG A 536 2.626 -0.126 -0.572 1.00 0.44 C ATOM 408 C ARG A 536 3.614 0.751 0.196 1.00 0.46 C ATOM 409 O ARG A 536 4.787 0.812 -0.155 1.00 0.49 O ATOM 410 CB ARG A 536 1.698 0.719 -1.456 1.00 0.49 C ATOM 411 CG ARG A 536 2.421 1.699 -2.366 1.00 0.59 C ATOM 412 CD ARG A 536 2.364 3.113 -1.818 1.00 0.65 C ATOM 413 NE ARG A 536 1.032 3.709 -1.952 1.00 0.70 N ATOM 414 CZ ARG A 536 0.782 5.014 -1.823 1.00 0.93 C ATOM 415 NH1 ARG A 536 1.781 5.871 -1.642 1.00 1.38 N ATOM 416 NH2 ARG A 536 -0.461 5.471 -1.924 1.00 0.94 N ATOM 0 H ARG A 536 0.847 -0.718 0.361 1.00 0.38 H new ATOM 0 HA ARG A 536 3.213 -0.781 -1.217 1.00 0.44 H new ATOM 0 HB2 ARG A 536 1.092 0.051 -2.069 1.00 0.49 H new ATOM 0 HB3 ARG A 536 1.012 1.274 -0.816 1.00 0.49 H new ATOM 0 HG2 ARG A 536 3.461 1.393 -2.479 1.00 0.59 H new ATOM 0 HG3 ARG A 536 1.972 1.674 -3.359 1.00 0.59 H new ATOM 0 HD2 ARG A 536 2.652 3.104 -0.767 1.00 0.65 H new ATOM 0 HD3 ARG A 536 3.091 3.733 -2.342 1.00 0.65 H new ATOM 0 HE ARG A 536 0.248 3.089 -2.156 1.00 0.70 H new ATOM 0 HH11 ARG A 536 2.742 5.532 -1.601 1.00 1.38 H new ATOM 0 HH12 ARG A 536 1.587 6.867 -1.544 1.00 1.38 H new ATOM 0 HH21 ARG A 536 -1.229 4.824 -2.101 1.00 0.94 H new ATOM 0 HH22 ARG A 536 -0.647 6.469 -1.825 1.00 0.94 H new ATOM 430 N VAL A 537 3.149 1.412 1.252 1.00 0.45 N ATOM 431 CA VAL A 537 4.031 2.251 2.064 1.00 0.49 C ATOM 432 C VAL A 537 5.084 1.394 2.755 1.00 0.45 C ATOM 433 O VAL A 537 6.253 1.774 2.851 1.00 0.48 O ATOM 434 CB VAL A 537 3.256 3.087 3.115 1.00 0.51 C ATOM 435 CG1 VAL A 537 2.244 3.984 2.428 1.00 0.55 C ATOM 436 CG2 VAL A 537 2.564 2.201 4.143 1.00 0.47 C ATOM 0 H VAL A 537 2.178 1.386 1.565 1.00 0.45 H new ATOM 0 HA VAL A 537 4.515 2.953 1.385 1.00 0.49 H new ATOM 0 HB VAL A 537 3.981 3.704 3.646 1.00 0.51 H new ATOM 0 HG11 VAL A 537 1.706 4.566 3.177 1.00 0.55 H new ATOM 0 HG12 VAL A 537 2.760 4.659 1.746 1.00 0.55 H new ATOM 0 HG13 VAL A 537 1.537 3.372 1.867 1.00 0.55 H new ATOM 0 HG21 VAL A 537 2.032 2.825 4.862 1.00 0.47 H new ATOM 0 HG22 VAL A 537 1.856 1.544 3.639 1.00 0.47 H new ATOM 0 HG23 VAL A 537 3.308 1.600 4.665 1.00 0.47 H new ATOM 446 N THR A 538 4.660 0.229 3.219 1.00 0.40 N ATOM 447 CA THR A 538 5.561 -0.730 3.830 1.00 0.38 C ATOM 448 C THR A 538 6.559 -1.263 2.796 1.00 0.36 C ATOM 449 O THR A 538 7.741 -1.451 3.092 1.00 0.34 O ATOM 450 CB THR A 538 4.763 -1.888 4.454 1.00 0.35 C ATOM 451 OG1 THR A 538 3.904 -1.386 5.489 1.00 0.36 O ATOM 452 CG2 THR A 538 5.685 -2.950 5.022 1.00 0.36 C ATOM 0 H THR A 538 3.687 -0.075 3.182 1.00 0.40 H new ATOM 0 HA THR A 538 6.120 -0.227 4.619 1.00 0.38 H new ATOM 0 HB THR A 538 4.162 -2.346 3.669 1.00 0.35 H new ATOM 0 HG1 THR A 538 3.048 -1.111 5.099 1.00 0.36 H new ATOM 0 HG21 THR A 538 5.090 -3.754 5.455 1.00 0.36 H new ATOM 0 HG22 THR A 538 6.312 -3.351 4.226 1.00 0.36 H new ATOM 0 HG23 THR A 538 6.316 -2.509 5.794 1.00 0.36 H new ATOM 460 N LEU A 539 6.078 -1.474 1.574 1.00 0.37 N ATOM 461 CA LEU A 539 6.911 -1.915 0.473 1.00 0.37 C ATOM 462 C LEU A 539 7.950 -0.846 0.153 1.00 0.38 C ATOM 463 O LEU A 539 9.112 -1.157 -0.062 1.00 0.35 O ATOM 464 CB LEU A 539 6.009 -2.233 -0.734 1.00 0.42 C ATOM 465 CG LEU A 539 6.688 -2.566 -2.066 1.00 0.47 C ATOM 466 CD1 LEU A 539 7.104 -1.293 -2.775 1.00 0.52 C ATOM 467 CD2 LEU A 539 7.883 -3.486 -1.857 1.00 0.44 C ATOM 0 H LEU A 539 5.098 -1.342 1.325 1.00 0.37 H new ATOM 0 HA LEU A 539 7.455 -2.822 0.739 1.00 0.37 H new ATOM 0 HB2 LEU A 539 5.372 -3.075 -0.463 1.00 0.42 H new ATOM 0 HB3 LEU A 539 5.354 -1.377 -0.897 1.00 0.42 H new ATOM 0 HG LEU A 539 5.970 -3.094 -2.694 1.00 0.47 H new ATOM 0 HD11 LEU A 539 7.585 -1.544 -3.720 1.00 0.52 H new ATOM 0 HD12 LEU A 539 6.224 -0.679 -2.967 1.00 0.52 H new ATOM 0 HD13 LEU A 539 7.802 -0.739 -2.148 1.00 0.52 H new ATOM 0 HD21 LEU A 539 8.346 -3.706 -2.819 1.00 0.44 H new ATOM 0 HD22 LEU A 539 8.610 -2.997 -1.208 1.00 0.44 H new ATOM 0 HD23 LEU A 539 7.550 -4.415 -1.394 1.00 0.44 H new ATOM 479 N GLN A 540 7.523 0.411 0.136 1.00 0.43 N ATOM 480 CA GLN A 540 8.435 1.529 -0.086 1.00 0.45 C ATOM 481 C GLN A 540 9.536 1.551 0.967 1.00 0.35 C ATOM 482 O GLN A 540 10.680 1.878 0.669 1.00 0.30 O ATOM 483 CB GLN A 540 7.676 2.854 -0.072 1.00 0.58 C ATOM 484 CG GLN A 540 6.698 2.999 -1.220 1.00 0.69 C ATOM 485 CD GLN A 540 7.385 3.093 -2.572 1.00 0.73 C ATOM 486 OE1 GLN A 540 6.846 2.653 -3.587 1.00 1.05 O ATOM 487 NE2 GLN A 540 8.573 3.678 -2.599 1.00 1.55 N ATOM 0 H GLN A 540 6.550 0.683 0.273 1.00 0.43 H new ATOM 0 HA GLN A 540 8.894 1.395 -1.066 1.00 0.45 H new ATOM 0 HB2 GLN A 540 7.135 2.945 0.870 1.00 0.58 H new ATOM 0 HB3 GLN A 540 8.392 3.675 -0.109 1.00 0.58 H new ATOM 0 HG2 GLN A 540 6.018 2.147 -1.222 1.00 0.69 H new ATOM 0 HG3 GLN A 540 6.091 3.891 -1.063 1.00 0.69 H new ATOM 0 HE21 GLN A 540 8.988 4.030 -1.736 1.00 1.55 H new ATOM 0 HE22 GLN A 540 9.073 3.776 -3.483 1.00 1.55 H new ATOM 496 N ASN A 541 9.180 1.196 2.191 1.00 0.37 N ATOM 497 CA ASN A 541 10.153 1.084 3.281 1.00 0.34 C ATOM 498 C ASN A 541 11.161 -0.018 2.971 1.00 0.25 C ATOM 499 O ASN A 541 12.374 0.163 3.108 1.00 0.25 O ATOM 500 CB ASN A 541 9.429 0.782 4.599 1.00 0.42 C ATOM 501 CG ASN A 541 10.367 0.687 5.789 1.00 0.49 C ATOM 502 OD1 ASN A 541 11.425 1.313 5.817 1.00 1.08 O ATOM 503 ND2 ASN A 541 9.974 -0.089 6.788 1.00 1.21 N ATOM 0 H ASN A 541 8.221 0.978 2.462 1.00 0.37 H new ATOM 0 HA ASN A 541 10.686 2.030 3.379 1.00 0.34 H new ATOM 0 HB2 ASN A 541 8.691 1.562 4.788 1.00 0.42 H new ATOM 0 HB3 ASN A 541 8.883 -0.156 4.499 1.00 0.42 H new ATOM 0 HD21 ASN A 541 10.557 -0.184 7.620 1.00 1.21 H new ATOM 0 HD22 ASN A 541 9.089 -0.592 6.725 1.00 1.21 H new