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 98:sc= 1.25 USER MOD Single : A 540 GLN : amide:sc= -1.88 K(o=-1.9,f=-0.089) USER MOD Single : A 541 ASN : amide:sc= -0.186 K(o=-0.19,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 344 N GLN A 532 -4.147 -1.948 -0.139 1.00 0.23 N ATOM 345 CA GLN A 532 -3.202 -1.772 -1.232 1.00 0.32 C ATOM 346 C GLN A 532 -2.177 -0.698 -0.873 1.00 0.33 C ATOM 347 O GLN A 532 -0.995 -0.825 -1.189 1.00 0.41 O ATOM 348 CB GLN A 532 -3.950 -1.389 -2.513 1.00 0.40 C ATOM 349 CG GLN A 532 -3.050 -1.097 -3.702 1.00 0.97 C ATOM 350 CD GLN A 532 -3.838 -0.682 -4.929 1.00 1.51 C ATOM 351 OE1 GLN A 532 -4.106 0.502 -5.142 1.00 2.20 O ATOM 352 NE2 GLN A 532 -4.215 -1.651 -5.746 1.00 2.06 N ATOM 0 HA GLN A 532 -2.676 -2.711 -1.401 1.00 0.32 H new ATOM 0 HB2 GLN A 532 -4.630 -2.198 -2.778 1.00 0.40 H new ATOM 0 HB3 GLN A 532 -4.563 -0.510 -2.312 1.00 0.40 H new ATOM 0 HG2 GLN A 532 -2.348 -0.306 -3.438 1.00 0.97 H new ATOM 0 HG3 GLN A 532 -2.459 -1.983 -3.934 1.00 0.97 H new ATOM 0 HE21 GLN A 532 -3.973 -2.619 -5.535 1.00 2.06 H new ATOM 0 HE22 GLN A 532 -4.747 -1.430 -6.588 1.00 2.06 H new ATOM 361 N THR A 533 -2.638 0.341 -0.192 1.00 0.29 N ATOM 362 CA THR A 533 -1.776 1.439 0.216 1.00 0.36 C ATOM 363 C THR A 533 -0.790 0.993 1.299 1.00 0.35 C ATOM 364 O THR A 533 0.412 1.237 1.185 1.00 0.41 O ATOM 365 CB THR A 533 -2.605 2.631 0.743 1.00 0.41 C ATOM 366 OG1 THR A 533 -3.637 2.973 -0.197 1.00 0.45 O ATOM 367 CG2 THR A 533 -1.716 3.845 0.984 1.00 0.53 C ATOM 0 H THR A 533 -3.612 0.446 0.091 1.00 0.29 H new ATOM 0 HA THR A 533 -1.219 1.754 -0.666 1.00 0.36 H new ATOM 0 HB THR A 533 -3.059 2.334 1.688 1.00 0.41 H new ATOM 0 HG1 THR A 533 -4.157 3.728 0.148 1.00 0.45 H new ATOM 0 HG21 THR A 533 -2.322 4.672 1.355 1.00 0.53 H new ATOM 0 HG22 THR A 533 -0.952 3.596 1.721 1.00 0.53 H new ATOM 0 HG23 THR A 533 -1.237 4.137 0.049 1.00 0.53 H new ATOM 375 N VAL A 534 -1.290 0.316 2.333 1.00 0.29 N ATOM 376 CA VAL A 534 -0.447 -0.083 3.460 1.00 0.32 C ATOM 377 C VAL A 534 0.631 -1.081 3.038 1.00 0.32 C ATOM 378 O VAL A 534 1.766 -1.008 3.505 1.00 0.35 O ATOM 379 CB VAL A 534 -1.260 -0.648 4.652 1.00 0.32 C ATOM 380 CG1 VAL A 534 -2.162 0.429 5.235 1.00 0.36 C ATOM 381 CG2 VAL A 534 -2.079 -1.861 4.244 1.00 0.28 C ATOM 0 H VAL A 534 -2.267 0.034 2.414 1.00 0.29 H new ATOM 0 HA VAL A 534 0.039 0.831 3.800 1.00 0.32 H new ATOM 0 HB VAL A 534 -0.551 -0.968 5.416 1.00 0.32 H new ATOM 0 HG11 VAL A 534 -2.727 0.017 6.071 1.00 0.36 H new ATOM 0 HG12 VAL A 534 -1.554 1.264 5.584 1.00 0.36 H new ATOM 0 HG13 VAL A 534 -2.853 0.779 4.468 1.00 0.36 H new ATOM 0 HG21 VAL A 534 -2.636 -2.230 5.105 1.00 0.28 H new ATOM 0 HG22 VAL A 534 -2.776 -1.581 3.454 1.00 0.28 H new ATOM 0 HG23 VAL A 534 -1.413 -2.644 3.880 1.00 0.28 H new ATOM 391 N GLU A 535 0.285 -2.010 2.155 1.00 0.29 N ATOM 392 CA GLU A 535 1.266 -2.962 1.656 1.00 0.32 C ATOM 393 C GLU A 535 2.246 -2.268 0.716 1.00 0.36 C ATOM 394 O GLU A 535 3.424 -2.614 0.673 1.00 0.39 O ATOM 395 CB GLU A 535 0.585 -4.135 0.946 1.00 0.34 C ATOM 396 CG GLU A 535 -0.237 -3.727 -0.261 1.00 0.36 C ATOM 397 CD GLU A 535 -0.786 -4.906 -1.035 1.00 0.54 C ATOM 398 OE1 GLU A 535 -1.719 -5.567 -0.540 1.00 0.81 O ATOM 399 OE2 GLU A 535 -0.282 -5.178 -2.146 1.00 0.69 O ATOM 0 H GLU A 535 -0.655 -2.123 1.775 1.00 0.29 H new ATOM 0 HA GLU A 535 1.817 -3.359 2.509 1.00 0.32 H new ATOM 0 HB2 GLU A 535 1.347 -4.848 0.631 1.00 0.34 H new ATOM 0 HB3 GLU A 535 -0.061 -4.652 1.656 1.00 0.34 H new ATOM 0 HG2 GLU A 535 -1.065 -3.099 0.067 1.00 0.36 H new ATOM 0 HG3 GLU A 535 0.380 -3.121 -0.924 1.00 0.36 H new ATOM 406 N ARG A 536 1.757 -1.274 -0.018 1.00 0.38 N ATOM 407 CA ARG A 536 2.590 -0.515 -0.940 1.00 0.44 C ATOM 408 C ARG A 536 3.621 0.318 -0.188 1.00 0.46 C ATOM 409 O ARG A 536 4.799 0.303 -0.535 1.00 0.49 O ATOM 410 CB ARG A 536 1.718 0.365 -1.841 1.00 0.49 C ATOM 411 CG ARG A 536 2.500 1.326 -2.719 1.00 0.59 C ATOM 412 CD ARG A 536 2.425 2.737 -2.174 1.00 0.65 C ATOM 413 NE ARG A 536 1.084 3.298 -2.312 1.00 0.70 N ATOM 414 CZ ARG A 536 0.744 4.537 -1.960 1.00 0.93 C ATOM 415 NH1 ARG A 536 1.640 5.355 -1.425 1.00 1.38 N ATOM 416 NH2 ARG A 536 -0.498 4.953 -2.142 1.00 0.94 N ATOM 0 H ARG A 536 0.782 -0.975 0.009 1.00 0.38 H new ATOM 0 HA ARG A 536 3.134 -1.218 -1.571 1.00 0.44 H new ATOM 0 HB2 ARG A 536 1.109 -0.277 -2.477 1.00 0.49 H new ATOM 0 HB3 ARG A 536 1.032 0.937 -1.217 1.00 0.49 H new ATOM 0 HG2 ARG A 536 3.541 1.008 -2.776 1.00 0.59 H new ATOM 0 HG3 ARG A 536 2.104 1.302 -3.734 1.00 0.59 H new ATOM 0 HD2 ARG A 536 2.713 2.737 -1.123 1.00 0.65 H new ATOM 0 HD3 ARG A 536 3.140 3.369 -2.701 1.00 0.65 H new ATOM 0 HE ARG A 536 0.357 2.700 -2.705 1.00 0.70 H new ATOM 0 HH11 ARG A 536 2.598 5.037 -1.280 1.00 1.38 H new ATOM 0 HH12 ARG A 536 1.371 6.302 -1.158 1.00 1.38 H new ATOM 0 HH21 ARG A 536 -1.191 4.326 -2.550 1.00 0.94 H new ATOM 0 HH22 ARG A 536 -0.763 5.901 -1.874 1.00 0.94 H new ATOM 430 N VAL A 537 3.187 1.028 0.849 1.00 0.45 N ATOM 431 CA VAL A 537 4.109 1.836 1.643 1.00 0.49 C ATOM 432 C VAL A 537 5.137 0.941 2.325 1.00 0.45 C ATOM 433 O VAL A 537 6.316 1.270 2.392 1.00 0.48 O ATOM 434 CB VAL A 537 3.387 2.710 2.698 1.00 0.51 C ATOM 435 CG1 VAL A 537 2.385 3.621 2.021 1.00 0.55 C ATOM 436 CG2 VAL A 537 2.693 1.866 3.756 1.00 0.47 C ATOM 0 H VAL A 537 2.215 1.061 1.157 1.00 0.45 H new ATOM 0 HA VAL A 537 4.608 2.516 0.952 1.00 0.49 H new ATOM 0 HB VAL A 537 4.144 3.311 3.201 1.00 0.51 H new ATOM 0 HG11 VAL A 537 1.883 4.231 2.772 1.00 0.55 H new ATOM 0 HG12 VAL A 537 2.902 4.269 1.313 1.00 0.55 H new ATOM 0 HG13 VAL A 537 1.647 3.020 1.490 1.00 0.55 H new ATOM 0 HG21 VAL A 537 2.199 2.519 4.476 1.00 0.47 H new ATOM 0 HG22 VAL A 537 1.952 1.224 3.280 1.00 0.47 H new ATOM 0 HG23 VAL A 537 3.430 1.250 4.271 1.00 0.47 H new ATOM 446 N THR A 538 4.671 -0.204 2.803 1.00 0.40 N ATOM 447 CA THR A 538 5.532 -1.178 3.446 1.00 0.38 C ATOM 448 C THR A 538 6.548 -1.750 2.449 1.00 0.36 C ATOM 449 O THR A 538 7.715 -1.958 2.784 1.00 0.34 O ATOM 450 CB THR A 538 4.687 -2.312 4.065 1.00 0.35 C ATOM 451 OG1 THR A 538 3.799 -1.778 5.057 1.00 0.36 O ATOM 452 CG2 THR A 538 5.566 -3.382 4.686 1.00 0.36 C ATOM 0 H THR A 538 3.690 -0.480 2.755 1.00 0.40 H new ATOM 0 HA THR A 538 6.083 -0.677 4.242 1.00 0.38 H new ATOM 0 HB THR A 538 4.107 -2.771 3.265 1.00 0.35 H new ATOM 0 HG1 THR A 538 2.909 -1.653 4.666 1.00 0.36 H new ATOM 0 HG21 THR A 538 4.939 -4.165 5.113 1.00 0.36 H new ATOM 0 HG22 THR A 538 6.213 -3.811 3.921 1.00 0.36 H new ATOM 0 HG23 THR A 538 6.178 -2.939 5.472 1.00 0.36 H new ATOM 460 N LEU A 539 6.108 -1.971 1.214 1.00 0.37 N ATOM 461 CA LEU A 539 6.978 -2.471 0.166 1.00 0.37 C ATOM 462 C LEU A 539 8.006 -1.403 -0.200 1.00 0.38 C ATOM 463 O LEU A 539 9.191 -1.692 -0.347 1.00 0.35 O ATOM 464 CB LEU A 539 6.116 -2.893 -1.038 1.00 0.42 C ATOM 465 CG LEU A 539 6.841 -3.322 -2.321 1.00 0.47 C ATOM 466 CD1 LEU A 539 7.273 -2.108 -3.113 1.00 0.52 C ATOM 467 CD2 LEU A 539 8.034 -4.211 -2.010 1.00 0.44 C ATOM 0 H LEU A 539 5.146 -1.809 0.918 1.00 0.37 H new ATOM 0 HA LEU A 539 7.531 -3.347 0.506 1.00 0.37 H new ATOM 0 HB2 LEU A 539 5.479 -3.719 -0.721 1.00 0.42 H new ATOM 0 HB3 LEU A 539 5.458 -2.060 -1.287 1.00 0.42 H new ATOM 0 HG LEU A 539 6.143 -3.902 -2.924 1.00 0.47 H new ATOM 0 HD11 LEU A 539 7.786 -2.429 -4.020 1.00 0.52 H new ATOM 0 HD12 LEU A 539 6.397 -1.518 -3.381 1.00 0.52 H new ATOM 0 HD13 LEU A 539 7.948 -1.501 -2.510 1.00 0.52 H new ATOM 0 HD21 LEU A 539 8.526 -4.498 -2.939 1.00 0.44 H new ATOM 0 HD22 LEU A 539 8.738 -3.668 -1.379 1.00 0.44 H new ATOM 0 HD23 LEU A 539 7.695 -5.106 -1.488 1.00 0.44 H new ATOM 479 N GLN A 540 7.544 -0.169 -0.332 1.00 0.43 N ATOM 480 CA GLN A 540 8.433 0.951 -0.610 1.00 0.45 C ATOM 481 C GLN A 540 9.439 1.135 0.520 1.00 0.35 C ATOM 482 O GLN A 540 10.565 1.546 0.290 1.00 0.30 O ATOM 483 CB GLN A 540 7.639 2.236 -0.795 1.00 0.58 C ATOM 484 CG GLN A 540 6.724 2.215 -2.000 1.00 0.69 C ATOM 485 CD GLN A 540 7.487 2.207 -3.309 1.00 0.73 C ATOM 486 OE1 GLN A 540 7.798 3.257 -3.865 1.00 1.05 O ATOM 487 NE2 GLN A 540 7.788 1.025 -3.818 1.00 1.55 N ATOM 0 H GLN A 540 6.559 0.083 -0.251 1.00 0.43 H new ATOM 0 HA GLN A 540 8.970 0.728 -1.532 1.00 0.45 H new ATOM 0 HB2 GLN A 540 7.043 2.417 0.100 1.00 0.58 H new ATOM 0 HB3 GLN A 540 8.333 3.071 -0.891 1.00 0.58 H new ATOM 0 HG2 GLN A 540 6.084 1.334 -1.951 1.00 0.69 H new ATOM 0 HG3 GLN A 540 6.069 3.086 -1.970 1.00 0.69 H new ATOM 0 HE21 GLN A 540 7.513 0.174 -3.328 1.00 1.55 H new ATOM 0 HE22 GLN A 540 8.295 0.964 -4.701 1.00 1.55 H new ATOM 496 N ASN A 541 9.014 0.825 1.736 1.00 0.37 N ATOM 497 CA ASN A 541 9.893 0.867 2.904 1.00 0.34 C ATOM 498 C ASN A 541 11.015 -0.157 2.735 1.00 0.25 C ATOM 499 O ASN A 541 12.187 0.142 2.956 1.00 0.25 O ATOM 500 CB ASN A 541 9.080 0.567 4.175 1.00 0.42 C ATOM 501 CG ASN A 541 9.833 0.842 5.467 1.00 0.49 C ATOM 502 OD1 ASN A 541 11.054 0.711 5.544 1.00 1.08 O ATOM 503 ND2 ASN A 541 9.097 1.224 6.499 1.00 1.21 N ATOM 0 H ASN A 541 8.057 0.539 1.944 1.00 0.37 H new ATOM 0 HA ASN A 541 10.332 1.860 2.996 1.00 0.34 H new ATOM 0 HB2 ASN A 541 8.170 1.166 4.162 1.00 0.42 H new ATOM 0 HB3 ASN A 541 8.774 -0.479 4.160 1.00 0.42 H new ATOM 0 HD21 ASN A 541 9.540 1.421 7.396 1.00 1.21 H new ATOM 0 HD22 ASN A 541 8.087 1.322 6.397 1.00 1.21 H new