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 86:sc= 1.2 USER MOD Single : A 540 GLN : amide:sc= -0.0457 K(o=-0.046,f=-0.96) USER MOD Single : A 541 ASN : amide:sc= -0.0106 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 344 N GLN A 532 -4.162 -2.246 0.068 1.00 0.23 N ATOM 345 CA GLN A 532 -3.236 -2.262 -1.051 1.00 0.32 C ATOM 346 C GLN A 532 -2.217 -1.130 -0.919 1.00 0.33 C ATOM 347 O GLN A 532 -1.068 -1.267 -1.328 1.00 0.41 O ATOM 348 CB GLN A 532 -3.982 -2.163 -2.377 1.00 0.40 C ATOM 349 CG GLN A 532 -3.070 -2.312 -3.582 1.00 0.97 C ATOM 350 CD GLN A 532 -3.825 -2.343 -4.889 1.00 1.51 C ATOM 351 OE1 GLN A 532 -4.067 -1.304 -5.503 1.00 2.20 O ATOM 352 NE2 GLN A 532 -4.198 -3.536 -5.325 1.00 2.06 N ATOM 0 HA GLN A 532 -2.701 -3.211 -1.036 1.00 0.32 H new ATOM 0 HB2 GLN A 532 -4.752 -2.934 -2.413 1.00 0.40 H new ATOM 0 HB3 GLN A 532 -4.491 -1.201 -2.430 1.00 0.40 H new ATOM 0 HG2 GLN A 532 -2.359 -1.486 -3.598 1.00 0.97 H new ATOM 0 HG3 GLN A 532 -2.490 -3.229 -3.481 1.00 0.97 H new ATOM 0 HE21 GLN A 532 -3.975 -4.370 -4.782 1.00 2.06 H new ATOM 0 HE22 GLN A 532 -4.708 -3.621 -6.204 1.00 2.06 H new ATOM 361 N THR A 533 -2.644 -0.013 -0.343 1.00 0.29 N ATOM 362 CA THR A 533 -1.758 1.124 -0.138 1.00 0.36 C ATOM 363 C THR A 533 -0.760 0.850 0.988 1.00 0.35 C ATOM 364 O THR A 533 0.429 1.120 0.841 1.00 0.41 O ATOM 365 CB THR A 533 -2.545 2.413 0.180 1.00 0.41 C ATOM 366 OG1 THR A 533 -3.539 2.644 -0.833 1.00 0.45 O ATOM 367 CG2 THR A 533 -1.609 3.609 0.247 1.00 0.53 C ATOM 0 H THR A 533 -3.598 0.129 -0.010 1.00 0.29 H new ATOM 0 HA THR A 533 -1.215 1.270 -1.072 1.00 0.36 H new ATOM 0 HB THR A 533 -3.030 2.288 1.148 1.00 0.41 H new ATOM 0 HG1 THR A 533 -4.035 3.463 -0.624 1.00 0.45 H new ATOM 0 HG21 THR A 533 -2.183 4.508 0.472 1.00 0.53 H new ATOM 0 HG22 THR A 533 -0.867 3.447 1.029 1.00 0.53 H new ATOM 0 HG23 THR A 533 -1.105 3.731 -0.712 1.00 0.53 H new ATOM 375 N VAL A 534 -1.236 0.294 2.104 1.00 0.29 N ATOM 376 CA VAL A 534 -0.365 0.029 3.248 1.00 0.32 C ATOM 377 C VAL A 534 0.729 -0.977 2.893 1.00 0.32 C ATOM 378 O VAL A 534 1.868 -0.840 3.336 1.00 0.35 O ATOM 379 CB VAL A 534 -1.138 -0.442 4.507 1.00 0.32 C ATOM 380 CG1 VAL A 534 -2.074 0.651 4.999 1.00 0.36 C ATOM 381 CG2 VAL A 534 -1.911 -1.723 4.245 1.00 0.28 C ATOM 0 H VAL A 534 -2.210 0.021 2.239 1.00 0.29 H new ATOM 0 HA VAL A 534 0.098 0.984 3.496 1.00 0.32 H new ATOM 0 HB VAL A 534 -0.403 -0.652 5.284 1.00 0.32 H new ATOM 0 HG11 VAL A 534 -2.608 0.302 5.883 1.00 0.36 H new ATOM 0 HG12 VAL A 534 -1.495 1.539 5.252 1.00 0.36 H new ATOM 0 HG13 VAL A 534 -2.791 0.896 4.215 1.00 0.36 H new ATOM 0 HG21 VAL A 534 -2.439 -2.021 5.151 1.00 0.28 H new ATOM 0 HG22 VAL A 534 -2.631 -1.556 3.443 1.00 0.28 H new ATOM 0 HG23 VAL A 534 -1.219 -2.512 3.953 1.00 0.28 H new ATOM 391 N GLU A 535 0.398 -1.987 2.097 1.00 0.29 N ATOM 392 CA GLU A 535 1.405 -2.929 1.634 1.00 0.32 C ATOM 393 C GLU A 535 2.321 -2.264 0.606 1.00 0.36 C ATOM 394 O GLU A 535 3.522 -2.512 0.584 1.00 0.39 O ATOM 395 CB GLU A 535 0.754 -4.179 1.037 1.00 0.34 C ATOM 396 CG GLU A 535 -0.154 -3.890 -0.143 1.00 0.36 C ATOM 397 CD GLU A 535 -0.652 -5.141 -0.829 1.00 0.54 C ATOM 398 OE1 GLU A 535 -1.578 -5.784 -0.301 1.00 0.81 O ATOM 399 OE2 GLU A 535 -0.115 -5.487 -1.903 1.00 0.69 O ATOM 0 H GLU A 535 -0.548 -2.172 1.763 1.00 0.29 H new ATOM 0 HA GLU A 535 2.003 -3.236 2.492 1.00 0.32 H new ATOM 0 HB2 GLU A 535 1.536 -4.870 0.722 1.00 0.34 H new ATOM 0 HB3 GLU A 535 0.178 -4.683 1.813 1.00 0.34 H new ATOM 0 HG2 GLU A 535 -1.008 -3.306 0.198 1.00 0.36 H new ATOM 0 HG3 GLU A 535 0.384 -3.276 -0.866 1.00 0.36 H new ATOM 406 N ARG A 536 1.747 -1.397 -0.221 1.00 0.38 N ATOM 407 CA ARG A 536 2.505 -0.716 -1.265 1.00 0.44 C ATOM 408 C ARG A 536 3.526 0.247 -0.661 1.00 0.46 C ATOM 409 O ARG A 536 4.678 0.290 -1.094 1.00 0.49 O ATOM 410 CB ARG A 536 1.555 0.011 -2.226 1.00 0.49 C ATOM 411 CG ARG A 536 2.260 0.734 -3.360 1.00 0.59 C ATOM 412 CD ARG A 536 2.322 2.228 -3.110 1.00 0.65 C ATOM 413 NE ARG A 536 1.038 2.878 -3.364 1.00 0.70 N ATOM 414 CZ ARG A 536 0.660 4.023 -2.798 1.00 0.93 C ATOM 415 NH1 ARG A 536 1.433 4.603 -1.889 1.00 1.38 N ATOM 416 NH2 ARG A 536 -0.494 4.580 -3.131 1.00 0.94 N ATOM 0 H ARG A 536 0.758 -1.149 -0.189 1.00 0.38 H new ATOM 0 HA ARG A 536 3.057 -1.464 -1.834 1.00 0.44 H new ATOM 0 HB2 ARG A 536 0.857 -0.712 -2.648 1.00 0.49 H new ATOM 0 HB3 ARG A 536 0.964 0.732 -1.661 1.00 0.49 H new ATOM 0 HG2 ARG A 536 3.270 0.340 -3.472 1.00 0.59 H new ATOM 0 HG3 ARG A 536 1.737 0.542 -4.297 1.00 0.59 H new ATOM 0 HD2 ARG A 536 2.624 2.411 -2.079 1.00 0.65 H new ATOM 0 HD3 ARG A 536 3.086 2.671 -3.749 1.00 0.65 H new ATOM 0 HE ARG A 536 0.393 2.428 -4.013 1.00 0.70 H new ATOM 0 HH11 ARG A 536 2.318 4.172 -1.623 1.00 1.38 H new ATOM 0 HH12 ARG A 536 1.142 5.480 -1.457 1.00 1.38 H new ATOM 0 HH21 ARG A 536 -1.096 4.132 -3.822 1.00 0.94 H new ATOM 0 HH22 ARG A 536 -0.781 5.457 -2.696 1.00 0.94 H new ATOM 430 N VAL A 537 3.113 1.008 0.348 1.00 0.45 N ATOM 431 CA VAL A 537 4.034 1.905 1.041 1.00 0.49 C ATOM 432 C VAL A 537 5.106 1.100 1.762 1.00 0.45 C ATOM 433 O VAL A 537 6.272 1.486 1.795 1.00 0.48 O ATOM 434 CB VAL A 537 3.324 2.847 2.044 1.00 0.51 C ATOM 435 CG1 VAL A 537 2.299 3.701 1.325 1.00 0.55 C ATOM 436 CG2 VAL A 537 2.661 2.072 3.173 1.00 0.47 C ATOM 0 H VAL A 537 2.156 1.023 0.702 1.00 0.45 H new ATOM 0 HA VAL A 537 4.488 2.536 0.277 1.00 0.49 H new ATOM 0 HB VAL A 537 4.084 3.491 2.486 1.00 0.51 H new ATOM 0 HG11 VAL A 537 1.807 4.359 2.041 1.00 0.55 H new ATOM 0 HG12 VAL A 537 2.796 4.301 0.563 1.00 0.55 H new ATOM 0 HG13 VAL A 537 1.556 3.058 0.853 1.00 0.55 H new ATOM 0 HG21 VAL A 537 2.174 2.769 3.855 1.00 0.47 H new ATOM 0 HG22 VAL A 537 1.918 1.390 2.759 1.00 0.47 H new ATOM 0 HG23 VAL A 537 3.415 1.501 3.715 1.00 0.47 H new ATOM 446 N THR A 538 4.695 -0.020 2.338 1.00 0.40 N ATOM 447 CA THR A 538 5.612 -0.928 3.007 1.00 0.38 C ATOM 448 C THR A 538 6.614 -1.530 2.014 1.00 0.36 C ATOM 449 O THR A 538 7.787 -1.697 2.337 1.00 0.34 O ATOM 450 CB THR A 538 4.832 -2.036 3.735 1.00 0.35 C ATOM 451 OG1 THR A 538 4.017 -1.452 4.758 1.00 0.36 O ATOM 452 CG2 THR A 538 5.767 -3.064 4.348 1.00 0.36 C ATOM 0 H THR A 538 3.721 -0.323 2.354 1.00 0.40 H new ATOM 0 HA THR A 538 6.177 -0.359 3.746 1.00 0.38 H new ATOM 0 HB THR A 538 4.205 -2.547 3.005 1.00 0.35 H new ATOM 0 HG1 THR A 538 3.163 -1.166 4.372 1.00 0.36 H new ATOM 0 HG21 THR A 538 5.182 -3.832 4.854 1.00 0.36 H new ATOM 0 HG22 THR A 538 6.367 -3.524 3.563 1.00 0.36 H new ATOM 0 HG23 THR A 538 6.424 -2.575 5.067 1.00 0.36 H new ATOM 460 N LEU A 539 6.153 -1.833 0.804 1.00 0.37 N ATOM 461 CA LEU A 539 7.022 -2.326 -0.251 1.00 0.37 C ATOM 462 C LEU A 539 8.059 -1.253 -0.593 1.00 0.38 C ATOM 463 O LEU A 539 9.247 -1.538 -0.729 1.00 0.35 O ATOM 464 CB LEU A 539 6.155 -2.726 -1.462 1.00 0.42 C ATOM 465 CG LEU A 539 6.877 -3.106 -2.762 1.00 0.47 C ATOM 466 CD1 LEU A 539 7.305 -1.859 -3.513 1.00 0.52 C ATOM 467 CD2 LEU A 539 8.074 -4.007 -2.485 1.00 0.44 C ATOM 0 H LEU A 539 5.174 -1.744 0.532 1.00 0.37 H new ATOM 0 HA LEU A 539 7.570 -3.212 0.070 1.00 0.37 H new ATOM 0 HB2 LEU A 539 5.533 -3.570 -1.165 1.00 0.42 H new ATOM 0 HB3 LEU A 539 5.483 -1.897 -1.682 1.00 0.42 H new ATOM 0 HG LEU A 539 6.179 -3.665 -3.386 1.00 0.47 H new ATOM 0 HD11 LEU A 539 7.816 -2.145 -4.432 1.00 0.52 H new ATOM 0 HD12 LEU A 539 6.427 -1.262 -3.757 1.00 0.52 H new ATOM 0 HD13 LEU A 539 7.981 -1.273 -2.890 1.00 0.52 H new ATOM 0 HD21 LEU A 539 8.565 -4.259 -3.425 1.00 0.44 H new ATOM 0 HD22 LEU A 539 8.778 -3.487 -1.836 1.00 0.44 H new ATOM 0 HD23 LEU A 539 7.736 -4.921 -1.996 1.00 0.44 H new ATOM 479 N GLN A 540 7.598 -0.014 -0.704 1.00 0.43 N ATOM 480 CA GLN A 540 8.488 1.121 -0.925 1.00 0.45 C ATOM 481 C GLN A 540 9.415 1.316 0.270 1.00 0.35 C ATOM 482 O GLN A 540 10.551 1.761 0.123 1.00 0.30 O ATOM 483 CB GLN A 540 7.676 2.388 -1.175 1.00 0.58 C ATOM 484 CG GLN A 540 6.846 2.331 -2.446 1.00 0.69 C ATOM 485 CD GLN A 540 7.699 2.357 -3.702 1.00 0.73 C ATOM 486 OE1 GLN A 540 8.789 2.928 -3.713 1.00 1.05 O ATOM 487 NE2 GLN A 540 7.210 1.754 -4.775 1.00 1.55 N ATOM 0 H GLN A 540 6.610 0.232 -0.645 1.00 0.43 H new ATOM 0 HA GLN A 540 9.098 0.915 -1.805 1.00 0.45 H new ATOM 0 HB2 GLN A 540 7.015 2.561 -0.326 1.00 0.58 H new ATOM 0 HB3 GLN A 540 8.354 3.240 -1.230 1.00 0.58 H new ATOM 0 HG2 GLN A 540 6.242 1.424 -2.440 1.00 0.69 H new ATOM 0 HG3 GLN A 540 6.155 3.174 -2.463 1.00 0.69 H new ATOM 0 HE21 GLN A 540 6.303 1.290 -4.730 1.00 1.55 H new ATOM 0 HE22 GLN A 540 7.741 1.753 -5.646 1.00 1.55 H new ATOM 496 N ASN A 541 8.917 0.975 1.450 1.00 0.37 N ATOM 497 CA ASN A 541 9.717 1.008 2.672 1.00 0.34 C ATOM 498 C ASN A 541 10.814 -0.048 2.605 1.00 0.25 C ATOM 499 O ASN A 541 11.948 0.194 3.008 1.00 0.25 O ATOM 500 CB ASN A 541 8.822 0.778 3.897 1.00 0.42 C ATOM 501 CG ASN A 541 9.588 0.792 5.206 1.00 0.49 C ATOM 502 OD1 ASN A 541 9.797 1.847 5.801 1.00 1.08 O ATOM 503 ND2 ASN A 541 9.983 -0.381 5.681 1.00 1.21 N ATOM 0 H ASN A 541 7.954 0.669 1.590 1.00 0.37 H new ATOM 0 HA ASN A 541 10.183 1.989 2.765 1.00 0.34 H new ATOM 0 HB2 ASN A 541 8.051 1.548 3.926 1.00 0.42 H new ATOM 0 HB3 ASN A 541 8.312 -0.180 3.792 1.00 0.42 H new ATOM 0 HD21 ASN A 541 10.480 -0.430 6.571 1.00 1.21 H new ATOM 0 HD22 ASN A 541 9.790 -1.235 5.157 1.00 1.21 H new