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= -0.0338 K(o=-0.034,f=-1.1) USER MOD Single : A 533 THR OG1 : rot 180:sc= 0 USER MOD Single : A 538 THR OG1 : rot 76:sc= 1.22 USER MOD Single : A 540 GLN : amide:sc= -1.08 K(o=-1.1,f=-0.03) USER MOD Single : A 541 ASN : amide:sc= -0.0506 K(o=-0.051,f=-0.68!) USER MOD ----------------------------------------------------------------- ATOM 344 N GLN A 532 -4.046 -2.113 -0.164 1.00 0.23 N ATOM 345 CA GLN A 532 -3.014 -2.014 -1.188 1.00 0.32 C ATOM 346 C GLN A 532 -1.986 -0.955 -0.804 1.00 0.33 C ATOM 347 O GLN A 532 -0.786 -1.140 -0.994 1.00 0.41 O ATOM 348 CB GLN A 532 -3.635 -1.660 -2.540 1.00 0.40 C ATOM 349 CG GLN A 532 -2.623 -1.574 -3.670 1.00 0.97 C ATOM 350 CD GLN A 532 -3.185 -0.906 -4.909 1.00 1.51 C ATOM 351 OE1 GLN A 532 -4.042 -0.028 -4.822 1.00 2.20 O ATOM 352 NE2 GLN A 532 -2.707 -1.315 -6.071 1.00 2.06 N ATOM 0 HA GLN A 532 -2.518 -2.981 -1.267 1.00 0.32 H new ATOM 0 HB2 GLN A 532 -4.386 -2.408 -2.792 1.00 0.40 H new ATOM 0 HB3 GLN A 532 -4.153 -0.705 -2.454 1.00 0.40 H new ATOM 0 HG2 GLN A 532 -1.749 -1.020 -3.328 1.00 0.97 H new ATOM 0 HG3 GLN A 532 -2.284 -2.578 -3.926 1.00 0.97 H new ATOM 0 HE21 GLN A 532 -1.996 -2.046 -6.101 1.00 2.06 H new ATOM 0 HE22 GLN A 532 -3.049 -0.900 -6.938 1.00 2.06 H new ATOM 361 N THR A 533 -2.469 0.148 -0.246 1.00 0.29 N ATOM 362 CA THR A 533 -1.611 1.256 0.135 1.00 0.36 C ATOM 363 C THR A 533 -0.725 0.898 1.331 1.00 0.35 C ATOM 364 O THR A 533 0.473 1.175 1.319 1.00 0.41 O ATOM 365 CB THR A 533 -2.436 2.515 0.465 1.00 0.41 C ATOM 366 OG1 THR A 533 -3.303 2.832 -0.633 1.00 0.45 O ATOM 367 CG2 THR A 533 -1.528 3.704 0.742 1.00 0.53 C ATOM 0 H THR A 533 -3.458 0.297 -0.047 1.00 0.29 H new ATOM 0 HA THR A 533 -0.971 1.466 -0.722 1.00 0.36 H new ATOM 0 HB THR A 533 -3.027 2.308 1.357 1.00 0.41 H new ATOM 0 HG1 THR A 533 -3.826 3.632 -0.416 1.00 0.45 H new ATOM 0 HG21 THR A 533 -2.135 4.580 0.972 1.00 0.53 H new ATOM 0 HG22 THR A 533 -0.881 3.478 1.590 1.00 0.53 H new ATOM 0 HG23 THR A 533 -0.917 3.907 -0.137 1.00 0.53 H new ATOM 375 N VAL A 534 -1.302 0.266 2.355 1.00 0.29 N ATOM 376 CA VAL A 534 -0.542 -0.053 3.565 1.00 0.32 C ATOM 377 C VAL A 534 0.589 -1.040 3.276 1.00 0.32 C ATOM 378 O VAL A 534 1.698 -0.897 3.796 1.00 0.35 O ATOM 379 CB VAL A 534 -1.433 -0.589 4.712 1.00 0.32 C ATOM 380 CG1 VAL A 534 -2.420 0.476 5.157 1.00 0.36 C ATOM 381 CG2 VAL A 534 -2.171 -1.853 4.306 1.00 0.28 C ATOM 0 H VAL A 534 -2.278 -0.031 2.372 1.00 0.29 H new ATOM 0 HA VAL A 534 -0.110 0.890 3.900 1.00 0.32 H new ATOM 0 HB VAL A 534 -0.779 -0.840 5.547 1.00 0.32 H new ATOM 0 HG11 VAL A 534 -3.039 0.084 5.964 1.00 0.36 H new ATOM 0 HG12 VAL A 534 -1.876 1.352 5.510 1.00 0.36 H new ATOM 0 HG13 VAL A 534 -3.055 0.758 4.317 1.00 0.36 H new ATOM 0 HG21 VAL A 534 -2.786 -2.198 5.137 1.00 0.28 H new ATOM 0 HG22 VAL A 534 -2.808 -1.642 3.447 1.00 0.28 H new ATOM 0 HG23 VAL A 534 -1.450 -2.627 4.042 1.00 0.28 H new ATOM 391 N GLU A 535 0.330 -2.035 2.435 1.00 0.29 N ATOM 392 CA GLU A 535 1.375 -2.963 2.042 1.00 0.32 C ATOM 393 C GLU A 535 2.354 -2.287 1.084 1.00 0.36 C ATOM 394 O GLU A 535 3.546 -2.573 1.106 1.00 0.39 O ATOM 395 CB GLU A 535 0.790 -4.222 1.408 1.00 0.34 C ATOM 396 CG GLU A 535 -0.089 -3.954 0.205 1.00 0.36 C ATOM 397 CD GLU A 535 -0.368 -5.205 -0.591 1.00 0.54 C ATOM 398 OE1 GLU A 535 -1.240 -5.997 -0.188 1.00 0.81 O ATOM 399 OE2 GLU A 535 0.300 -5.412 -1.626 1.00 0.69 O ATOM 0 H GLU A 535 -0.583 -2.216 2.019 1.00 0.29 H new ATOM 0 HA GLU A 535 1.913 -3.262 2.941 1.00 0.32 H new ATOM 0 HB2 GLU A 535 1.607 -4.879 1.109 1.00 0.34 H new ATOM 0 HB3 GLU A 535 0.208 -4.758 2.158 1.00 0.34 H new ATOM 0 HG2 GLU A 535 -1.032 -3.519 0.537 1.00 0.36 H new ATOM 0 HG3 GLU A 535 0.393 -3.217 -0.438 1.00 0.36 H new ATOM 406 N ARG A 536 1.848 -1.369 0.264 1.00 0.38 N ATOM 407 CA ARG A 536 2.685 -0.655 -0.692 1.00 0.44 C ATOM 408 C ARG A 536 3.667 0.268 0.023 1.00 0.46 C ATOM 409 O ARG A 536 4.846 0.283 -0.308 1.00 0.49 O ATOM 410 CB ARG A 536 1.827 0.123 -1.691 1.00 0.49 C ATOM 411 CG ARG A 536 2.635 0.928 -2.697 1.00 0.59 C ATOM 412 CD ARG A 536 2.583 2.409 -2.382 1.00 0.65 C ATOM 413 NE ARG A 536 1.264 2.976 -2.667 1.00 0.70 N ATOM 414 CZ ARG A 536 0.840 4.163 -2.233 1.00 0.93 C ATOM 415 NH1 ARG A 536 1.624 4.918 -1.467 1.00 1.38 N ATOM 416 NH2 ARG A 536 -0.372 4.591 -2.572 1.00 0.94 N ATOM 0 H ARG A 536 0.863 -1.103 0.244 1.00 0.38 H new ATOM 0 HA ARG A 536 3.265 -1.391 -1.248 1.00 0.44 H new ATOM 0 HB2 ARG A 536 1.188 -0.577 -2.229 1.00 0.49 H new ATOM 0 HB3 ARG A 536 1.170 0.798 -1.143 1.00 0.49 H new ATOM 0 HG2 ARG A 536 3.671 0.588 -2.691 1.00 0.59 H new ATOM 0 HG3 ARG A 536 2.248 0.753 -3.701 1.00 0.59 H new ATOM 0 HD2 ARG A 536 2.828 2.567 -1.332 1.00 0.65 H new ATOM 0 HD3 ARG A 536 3.339 2.933 -2.968 1.00 0.65 H new ATOM 0 HE ARG A 536 0.624 2.424 -3.238 1.00 0.70 H new ATOM 0 HH11 ARG A 536 2.555 4.589 -1.209 1.00 1.38 H new ATOM 0 HH12 ARG A 536 1.294 5.825 -1.138 1.00 1.38 H new ATOM 0 HH21 ARG A 536 -0.971 4.012 -3.161 1.00 0.94 H new ATOM 0 HH22 ARG A 536 -0.703 5.498 -2.243 1.00 0.94 H new ATOM 430 N VAL A 537 3.194 1.029 1.010 1.00 0.45 N ATOM 431 CA VAL A 537 4.079 1.902 1.784 1.00 0.49 C ATOM 432 C VAL A 537 5.120 1.068 2.521 1.00 0.45 C ATOM 433 O VAL A 537 6.288 1.438 2.603 1.00 0.48 O ATOM 434 CB VAL A 537 3.317 2.802 2.790 1.00 0.51 C ATOM 435 CG1 VAL A 537 2.328 3.683 2.055 1.00 0.55 C ATOM 436 CG2 VAL A 537 2.603 1.980 3.850 1.00 0.47 C ATOM 0 H VAL A 537 2.214 1.060 1.291 1.00 0.45 H new ATOM 0 HA VAL A 537 4.566 2.567 1.071 1.00 0.49 H new ATOM 0 HB VAL A 537 4.050 3.429 3.297 1.00 0.51 H new ATOM 0 HG11 VAL A 537 1.798 4.311 2.771 1.00 0.55 H new ATOM 0 HG12 VAL A 537 2.861 4.314 1.344 1.00 0.55 H new ATOM 0 HG13 VAL A 537 1.612 3.059 1.520 1.00 0.55 H new ATOM 0 HG21 VAL A 537 2.081 2.646 4.536 1.00 0.47 H new ATOM 0 HG22 VAL A 537 1.884 1.315 3.372 1.00 0.47 H new ATOM 0 HG23 VAL A 537 3.332 1.388 4.403 1.00 0.47 H new ATOM 446 N THR A 538 4.682 -0.068 3.044 1.00 0.40 N ATOM 447 CA THR A 538 5.570 -1.011 3.694 1.00 0.38 C ATOM 448 C THR A 538 6.585 -1.573 2.689 1.00 0.36 C ATOM 449 O THR A 538 7.764 -1.749 3.004 1.00 0.34 O ATOM 450 CB THR A 538 4.751 -2.149 4.322 1.00 0.35 C ATOM 451 OG1 THR A 538 3.831 -1.607 5.276 1.00 0.36 O ATOM 452 CG2 THR A 538 5.649 -3.177 4.988 1.00 0.36 C ATOM 0 H THR A 538 3.704 -0.358 3.028 1.00 0.40 H new ATOM 0 HA THR A 538 6.119 -0.494 4.481 1.00 0.38 H new ATOM 0 HB THR A 538 4.201 -2.654 3.528 1.00 0.35 H new ATOM 0 HG1 THR A 538 3.080 -1.189 4.805 1.00 0.36 H new ATOM 0 HG21 THR A 538 5.037 -3.968 5.422 1.00 0.36 H new ATOM 0 HG22 THR A 538 6.324 -3.605 4.247 1.00 0.36 H new ATOM 0 HG23 THR A 538 6.232 -2.696 5.774 1.00 0.36 H new ATOM 460 N LEU A 539 6.119 -1.819 1.471 1.00 0.37 N ATOM 461 CA LEU A 539 6.965 -2.290 0.392 1.00 0.37 C ATOM 462 C LEU A 539 7.965 -1.202 0.006 1.00 0.38 C ATOM 463 O LEU A 539 9.135 -1.484 -0.222 1.00 0.35 O ATOM 464 CB LEU A 539 6.064 -2.712 -0.787 1.00 0.42 C ATOM 465 CG LEU A 539 6.738 -3.056 -2.124 1.00 0.47 C ATOM 466 CD1 LEU A 539 7.091 -1.788 -2.883 1.00 0.52 C ATOM 467 CD2 LEU A 539 7.969 -3.931 -1.915 1.00 0.44 C ATOM 0 H LEU A 539 5.141 -1.696 1.207 1.00 0.37 H new ATOM 0 HA LEU A 539 7.548 -3.158 0.702 1.00 0.37 H new ATOM 0 HB2 LEU A 539 5.486 -3.581 -0.471 1.00 0.42 H new ATOM 0 HB3 LEU A 539 5.353 -1.906 -0.969 1.00 0.42 H new ATOM 0 HG LEU A 539 6.029 -3.628 -2.723 1.00 0.47 H new ATOM 0 HD11 LEU A 539 7.568 -2.050 -3.828 1.00 0.52 H new ATOM 0 HD12 LEU A 539 6.183 -1.218 -3.080 1.00 0.52 H new ATOM 0 HD13 LEU A 539 7.776 -1.185 -2.286 1.00 0.52 H new ATOM 0 HD21 LEU A 539 8.423 -4.157 -2.880 1.00 0.44 H new ATOM 0 HD22 LEU A 539 8.689 -3.403 -1.290 1.00 0.44 H new ATOM 0 HD23 LEU A 539 7.676 -4.860 -1.426 1.00 0.44 H new ATOM 479 N GLN A 540 7.494 0.040 -0.065 1.00 0.43 N ATOM 480 CA GLN A 540 8.365 1.182 -0.344 1.00 0.45 C ATOM 481 C GLN A 540 9.416 1.338 0.747 1.00 0.35 C ATOM 482 O GLN A 540 10.542 1.749 0.482 1.00 0.30 O ATOM 483 CB GLN A 540 7.551 2.467 -0.465 1.00 0.58 C ATOM 484 CG GLN A 540 6.554 2.451 -1.608 1.00 0.69 C ATOM 485 CD GLN A 540 7.210 2.421 -2.977 1.00 0.73 C ATOM 486 OE1 GLN A 540 6.658 1.867 -3.927 1.00 1.05 O ATOM 487 NE2 GLN A 540 8.384 3.018 -3.093 1.00 1.55 N ATOM 0 H GLN A 540 6.512 0.283 0.067 1.00 0.43 H new ATOM 0 HA GLN A 540 8.868 0.994 -1.293 1.00 0.45 H new ATOM 0 HB2 GLN A 540 7.016 2.638 0.470 1.00 0.58 H new ATOM 0 HB3 GLN A 540 8.232 3.307 -0.600 1.00 0.58 H new ATOM 0 HG2 GLN A 540 5.906 1.580 -1.504 1.00 0.69 H new ATOM 0 HG3 GLN A 540 5.917 3.332 -1.537 1.00 0.69 H new ATOM 0 HE21 GLN A 540 8.810 3.467 -2.282 1.00 1.55 H new ATOM 0 HE22 GLN A 540 8.863 3.030 -3.993 1.00 1.55 H new ATOM 496 N ASN A 541 9.034 1.012 1.975 1.00 0.37 N ATOM 497 CA ASN A 541 9.959 1.019 3.105 1.00 0.34 C ATOM 498 C ASN A 541 11.036 -0.043 2.893 1.00 0.25 C ATOM 499 O ASN A 541 12.221 0.194 3.134 1.00 0.25 O ATOM 500 CB ASN A 541 9.185 0.758 4.404 1.00 0.42 C ATOM 501 CG ASN A 541 9.961 1.107 5.665 1.00 0.49 C ATOM 502 OD1 ASN A 541 11.184 0.985 5.726 1.00 1.08 O ATOM 503 ND2 ASN A 541 9.244 1.547 6.687 1.00 1.21 N ATOM 0 H ASN A 541 8.082 0.737 2.217 1.00 0.37 H new ATOM 0 HA ASN A 541 10.443 1.993 3.179 1.00 0.34 H new ATOM 0 HB2 ASN A 541 8.261 1.335 4.387 1.00 0.42 H new ATOM 0 HB3 ASN A 541 8.903 -0.294 4.442 1.00 0.42 H new ATOM 0 HD21 ASN A 541 9.704 1.798 7.562 1.00 1.21 H new ATOM 0 HD22 ASN A 541 8.232 1.635 6.599 1.00 1.21 H new