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= -1.08 K(o=-1.1,f=-0.02) USER MOD Single : A 533 THR OG1 : rot 180:sc= 0 USER MOD Single : A 538 THR OG1 : rot 105:sc= 1.21 USER MOD Single : A 540 GLN : amide:sc= -0.0704 K(o=-0.07,f=-0.62) USER MOD Single : A 541 ASN : amide:sc= 0 X(o=0,f=-0.036) USER MOD ----------------------------------------------------------------- ATOM 344 N GLN A 532 -4.177 -2.128 -0.273 1.00 0.23 N ATOM 345 CA GLN A 532 -3.247 -2.057 -1.395 1.00 0.32 C ATOM 346 C GLN A 532 -2.167 -1.018 -1.117 1.00 0.33 C ATOM 347 O GLN A 532 -0.998 -1.218 -1.438 1.00 0.41 O ATOM 348 CB GLN A 532 -3.975 -1.703 -2.696 1.00 0.40 C ATOM 349 CG GLN A 532 -3.043 -1.612 -3.899 1.00 0.97 C ATOM 350 CD GLN A 532 -3.730 -1.130 -5.163 1.00 1.51 C ATOM 351 OE1 GLN A 532 -3.342 -1.503 -6.270 1.00 2.20 O ATOM 352 NE2 GLN A 532 -4.739 -0.284 -5.012 1.00 2.06 N ATOM 0 HA GLN A 532 -2.788 -3.039 -1.511 1.00 0.32 H new ATOM 0 HB2 GLN A 532 -4.740 -2.454 -2.893 1.00 0.40 H new ATOM 0 HB3 GLN A 532 -4.489 -0.750 -2.570 1.00 0.40 H new ATOM 0 HG2 GLN A 532 -2.221 -0.936 -3.662 1.00 0.97 H new ATOM 0 HG3 GLN A 532 -2.605 -2.593 -4.084 1.00 0.97 H new ATOM 0 HE21 GLN A 532 -5.030 0.001 -4.077 1.00 2.06 H new ATOM 0 HE22 GLN A 532 -5.224 0.082 -5.831 1.00 2.06 H new ATOM 361 N THR A 533 -2.565 0.083 -0.503 1.00 0.29 N ATOM 362 CA THR A 533 -1.641 1.158 -0.209 1.00 0.36 C ATOM 363 C THR A 533 -0.659 0.758 0.891 1.00 0.35 C ATOM 364 O THR A 533 0.545 0.932 0.734 1.00 0.41 O ATOM 365 CB THR A 533 -2.388 2.442 0.199 1.00 0.41 C ATOM 366 OG1 THR A 533 -3.381 2.756 -0.788 1.00 0.45 O ATOM 367 CG2 THR A 533 -1.421 3.606 0.325 1.00 0.53 C ATOM 0 H THR A 533 -3.524 0.253 -0.199 1.00 0.29 H new ATOM 0 HA THR A 533 -1.080 1.358 -1.122 1.00 0.36 H new ATOM 0 HB THR A 533 -2.865 2.273 1.164 1.00 0.41 H new ATOM 0 HG1 THR A 533 -3.856 3.572 -0.526 1.00 0.45 H new ATOM 0 HG21 THR A 533 -1.968 4.504 0.614 1.00 0.53 H new ATOM 0 HG22 THR A 533 -0.673 3.377 1.084 1.00 0.53 H new ATOM 0 HG23 THR A 533 -0.927 3.774 -0.632 1.00 0.53 H new ATOM 375 N VAL A 534 -1.168 0.191 1.986 1.00 0.29 N ATOM 376 CA VAL A 534 -0.320 -0.150 3.126 1.00 0.32 C ATOM 377 C VAL A 534 0.744 -1.181 2.754 1.00 0.32 C ATOM 378 O VAL A 534 1.886 -1.074 3.196 1.00 0.35 O ATOM 379 CB VAL A 534 -1.122 -0.639 4.359 1.00 0.32 C ATOM 380 CG1 VAL A 534 -2.026 0.466 4.879 1.00 0.36 C ATOM 381 CG2 VAL A 534 -1.933 -1.884 4.047 1.00 0.28 C ATOM 0 H VAL A 534 -2.154 -0.040 2.106 1.00 0.29 H new ATOM 0 HA VAL A 534 0.173 0.781 3.407 1.00 0.32 H new ATOM 0 HB VAL A 534 -0.402 -0.901 5.134 1.00 0.32 H new ATOM 0 HG11 VAL A 534 -2.581 0.105 5.745 1.00 0.36 H new ATOM 0 HG12 VAL A 534 -1.421 1.325 5.169 1.00 0.36 H new ATOM 0 HG13 VAL A 534 -2.725 0.762 4.097 1.00 0.36 H new ATOM 0 HG21 VAL A 534 -2.480 -2.194 4.937 1.00 0.28 H new ATOM 0 HG22 VAL A 534 -2.638 -1.667 3.245 1.00 0.28 H new ATOM 0 HG23 VAL A 534 -1.264 -2.686 3.735 1.00 0.28 H new ATOM 391 N GLU A 535 0.389 -2.166 1.936 1.00 0.29 N ATOM 392 CA GLU A 535 1.361 -3.157 1.499 1.00 0.32 C ATOM 393 C GLU A 535 2.340 -2.540 0.502 1.00 0.36 C ATOM 394 O GLU A 535 3.531 -2.840 0.525 1.00 0.39 O ATOM 395 CB GLU A 535 0.666 -4.378 0.887 1.00 0.34 C ATOM 396 CG GLU A 535 -0.178 -4.065 -0.335 1.00 0.36 C ATOM 397 CD GLU A 535 -0.629 -5.309 -1.071 1.00 0.54 C ATOM 398 OE1 GLU A 535 0.121 -5.782 -1.953 1.00 0.69 O ATOM 399 OE2 GLU A 535 -1.734 -5.819 -0.785 1.00 0.81 O ATOM 0 H GLU A 535 -0.553 -2.298 1.567 1.00 0.29 H new ATOM 0 HA GLU A 535 1.920 -3.492 2.373 1.00 0.32 H new ATOM 0 HB2 GLU A 535 1.422 -5.114 0.614 1.00 0.34 H new ATOM 0 HB3 GLU A 535 0.032 -4.839 1.644 1.00 0.34 H new ATOM 0 HG2 GLU A 535 -1.053 -3.492 -0.029 1.00 0.36 H new ATOM 0 HG3 GLU A 535 0.395 -3.434 -1.015 1.00 0.36 H new ATOM 406 N ARG A 536 1.835 -1.655 -0.351 1.00 0.38 N ATOM 407 CA ARG A 536 2.662 -0.995 -1.352 1.00 0.44 C ATOM 408 C ARG A 536 3.646 -0.027 -0.702 1.00 0.46 C ATOM 409 O ARG A 536 4.823 -0.007 -1.054 1.00 0.49 O ATOM 410 CB ARG A 536 1.780 -0.281 -2.381 1.00 0.49 C ATOM 411 CG ARG A 536 2.559 0.524 -3.406 1.00 0.59 C ATOM 412 CD ARG A 536 2.463 2.009 -3.116 1.00 0.65 C ATOM 413 NE ARG A 536 1.116 2.523 -3.367 1.00 0.70 N ATOM 414 CZ ARG A 536 0.710 3.746 -3.030 1.00 0.93 C ATOM 415 NH1 ARG A 536 1.554 4.594 -2.459 1.00 1.38 N ATOM 416 NH2 ARG A 536 -0.539 4.124 -3.277 1.00 0.94 N ATOM 0 H ARG A 536 0.853 -1.378 -0.368 1.00 0.38 H new ATOM 0 HA ARG A 536 3.247 -1.755 -1.870 1.00 0.44 H new ATOM 0 HB2 ARG A 536 1.173 -1.022 -2.901 1.00 0.49 H new ATOM 0 HB3 ARG A 536 1.093 0.384 -1.857 1.00 0.49 H new ATOM 0 HG2 ARG A 536 3.604 0.215 -3.399 1.00 0.59 H new ATOM 0 HG3 ARG A 536 2.173 0.319 -4.405 1.00 0.59 H new ATOM 0 HD2 ARG A 536 2.736 2.195 -2.077 1.00 0.65 H new ATOM 0 HD3 ARG A 536 3.180 2.548 -3.736 1.00 0.65 H new ATOM 0 HE ARG A 536 0.447 1.907 -3.828 1.00 0.70 H new ATOM 0 HH11 ARG A 536 2.517 4.310 -2.277 1.00 1.38 H new ATOM 0 HH12 ARG A 536 1.241 5.530 -2.202 1.00 1.38 H new ATOM 0 HH21 ARG A 536 -1.188 3.478 -3.725 1.00 0.94 H new ATOM 0 HH22 ARG A 536 -0.849 5.061 -3.019 1.00 0.94 H new ATOM 430 N VAL A 537 3.177 0.763 0.255 1.00 0.45 N ATOM 431 CA VAL A 537 4.050 1.700 0.952 1.00 0.49 C ATOM 432 C VAL A 537 5.088 0.944 1.762 1.00 0.45 C ATOM 433 O VAL A 537 6.240 1.352 1.843 1.00 0.48 O ATOM 434 CB VAL A 537 3.279 2.678 1.869 1.00 0.51 C ATOM 435 CG1 VAL A 537 2.289 3.485 1.055 1.00 0.55 C ATOM 436 CG2 VAL A 537 2.570 1.945 2.997 1.00 0.47 C ATOM 0 H VAL A 537 2.205 0.775 0.565 1.00 0.45 H new ATOM 0 HA VAL A 537 4.539 2.301 0.185 1.00 0.49 H new ATOM 0 HB VAL A 537 4.003 3.356 2.322 1.00 0.51 H new ATOM 0 HG11 VAL A 537 1.752 4.170 1.711 1.00 0.55 H new ATOM 0 HG12 VAL A 537 2.822 4.054 0.294 1.00 0.55 H new ATOM 0 HG13 VAL A 537 1.579 2.812 0.574 1.00 0.55 H new ATOM 0 HG21 VAL A 537 2.039 2.664 3.621 1.00 0.47 H new ATOM 0 HG22 VAL A 537 1.859 1.233 2.578 1.00 0.47 H new ATOM 0 HG23 VAL A 537 3.303 1.412 3.602 1.00 0.47 H new ATOM 446 N THR A 538 4.660 -0.155 2.366 1.00 0.40 N ATOM 447 CA THR A 538 5.551 -1.025 3.110 1.00 0.38 C ATOM 448 C THR A 538 6.577 -1.682 2.178 1.00 0.36 C ATOM 449 O THR A 538 7.741 -1.836 2.537 1.00 0.34 O ATOM 450 CB THR A 538 4.746 -2.097 3.867 1.00 0.35 C ATOM 451 OG1 THR A 538 3.899 -1.469 4.840 1.00 0.36 O ATOM 452 CG2 THR A 538 5.657 -3.099 4.549 1.00 0.36 C ATOM 0 H THR A 538 3.689 -0.466 2.353 1.00 0.40 H new ATOM 0 HA THR A 538 6.092 -0.419 3.836 1.00 0.38 H new ATOM 0 HB THR A 538 4.138 -2.637 3.141 1.00 0.35 H new ATOM 0 HG1 THR A 538 2.972 -1.483 4.524 1.00 0.36 H new ATOM 0 HG21 THR A 538 5.054 -3.841 5.073 1.00 0.36 H new ATOM 0 HG22 THR A 538 6.275 -3.596 3.802 1.00 0.36 H new ATOM 0 HG23 THR A 538 6.297 -2.581 5.263 1.00 0.36 H new ATOM 460 N LEU A 539 6.142 -2.047 0.976 1.00 0.37 N ATOM 461 CA LEU A 539 7.034 -2.610 -0.026 1.00 0.37 C ATOM 462 C LEU A 539 8.056 -1.556 -0.443 1.00 0.38 C ATOM 463 O LEU A 539 9.254 -1.827 -0.512 1.00 0.35 O ATOM 464 CB LEU A 539 6.204 -3.117 -1.227 1.00 0.42 C ATOM 465 CG LEU A 539 6.978 -3.676 -2.426 1.00 0.47 C ATOM 466 CD1 LEU A 539 7.424 -2.546 -3.330 1.00 0.52 C ATOM 467 CD2 LEU A 539 8.170 -4.508 -1.974 1.00 0.44 C ATOM 0 H LEU A 539 5.172 -1.961 0.673 1.00 0.37 H new ATOM 0 HA LEU A 539 7.579 -3.460 0.384 1.00 0.37 H new ATOM 0 HB2 LEU A 539 5.530 -3.894 -0.868 1.00 0.42 H new ATOM 0 HB3 LEU A 539 5.582 -2.294 -1.580 1.00 0.42 H new ATOM 0 HG LEU A 539 6.312 -4.332 -2.987 1.00 0.47 H new ATOM 0 HD11 LEU A 539 7.973 -2.954 -4.179 1.00 0.52 H new ATOM 0 HD12 LEU A 539 6.551 -2.002 -3.690 1.00 0.52 H new ATOM 0 HD13 LEU A 539 8.070 -1.867 -2.773 1.00 0.52 H new ATOM 0 HD21 LEU A 539 8.699 -4.891 -2.847 1.00 0.44 H new ATOM 0 HD22 LEU A 539 8.845 -3.887 -1.385 1.00 0.44 H new ATOM 0 HD23 LEU A 539 7.821 -5.343 -1.366 1.00 0.44 H new ATOM 479 N GLN A 540 7.576 -0.348 -0.705 1.00 0.43 N ATOM 480 CA GLN A 540 8.455 0.770 -1.025 1.00 0.45 C ATOM 481 C GLN A 540 9.359 1.094 0.160 1.00 0.35 C ATOM 482 O GLN A 540 10.485 1.544 -0.014 1.00 0.30 O ATOM 483 CB GLN A 540 7.643 1.998 -1.423 1.00 0.58 C ATOM 484 CG GLN A 540 6.819 1.784 -2.677 1.00 0.69 C ATOM 485 CD GLN A 540 7.668 1.521 -3.907 1.00 0.73 C ATOM 486 OE1 GLN A 540 8.798 2.004 -4.016 1.00 1.05 O ATOM 487 NE2 GLN A 540 7.132 0.752 -4.841 1.00 1.55 N ATOM 0 H GLN A 540 6.583 -0.116 -0.702 1.00 0.43 H new ATOM 0 HA GLN A 540 9.079 0.482 -1.871 1.00 0.45 H new ATOM 0 HB2 GLN A 540 6.980 2.270 -0.602 1.00 0.58 H new ATOM 0 HB3 GLN A 540 8.319 2.839 -1.579 1.00 0.58 H new ATOM 0 HG2 GLN A 540 6.143 0.943 -2.522 1.00 0.69 H new ATOM 0 HG3 GLN A 540 6.199 2.663 -2.852 1.00 0.69 H new ATOM 0 HE21 GLN A 540 6.194 0.372 -4.712 1.00 1.55 H new ATOM 0 HE22 GLN A 540 7.657 0.539 -5.689 1.00 1.55 H new ATOM 496 N ASN A 541 8.855 0.856 1.361 1.00 0.37 N ATOM 497 CA ASN A 541 9.650 1.007 2.576 1.00 0.34 C ATOM 498 C ASN A 541 10.789 -0.005 2.584 1.00 0.25 C ATOM 499 O ASN A 541 11.923 0.319 2.934 1.00 0.25 O ATOM 500 CB ASN A 541 8.772 0.817 3.817 1.00 0.42 C ATOM 501 CG ASN A 541 9.539 1.012 5.112 1.00 0.49 C ATOM 502 OD1 ASN A 541 10.117 0.070 5.655 1.00 1.08 O ATOM 503 ND2 ASN A 541 9.541 2.233 5.620 1.00 1.21 N ATOM 0 H ASN A 541 7.894 0.556 1.524 1.00 0.37 H new ATOM 0 HA ASN A 541 10.068 2.014 2.595 1.00 0.34 H new ATOM 0 HB2 ASN A 541 7.942 1.523 3.781 1.00 0.42 H new ATOM 0 HB3 ASN A 541 8.341 -0.184 3.802 1.00 0.42 H new ATOM 0 HD21 ASN A 541 10.034 2.421 6.493 1.00 1.21 H new ATOM 0 HD22 ASN A 541 9.050 2.986 5.139 1.00 1.21 H new