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= -1.29! K(o=-1.3!,f=-0.012) USER MOD Single : A 533 THR OG1 : rot 180:sc= 0 USER MOD Single : A 538 THR OG1 : rot 89:sc= 1.28 USER MOD Single : A 540 GLN : amide:sc= -0.109 K(o=-0.11,f=-0.84) USER MOD Single : A 541 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 344 N GLN A 532 -4.134 -2.087 -0.273 1.00 0.23 N ATOM 345 CA GLN A 532 -3.199 -1.924 -1.379 1.00 0.32 C ATOM 346 C GLN A 532 -2.144 -0.880 -1.032 1.00 0.33 C ATOM 347 O GLN A 532 -0.961 -1.054 -1.315 1.00 0.41 O ATOM 348 CB GLN A 532 -3.933 -1.504 -2.652 1.00 0.40 C ATOM 349 CG GLN A 532 -2.998 -1.228 -3.818 1.00 0.97 C ATOM 350 CD GLN A 532 -3.707 -0.637 -5.021 1.00 1.51 C ATOM 351 OE1 GLN A 532 -3.298 -0.852 -6.159 1.00 2.20 O ATOM 352 NE2 GLN A 532 -4.766 0.124 -4.779 1.00 2.06 N ATOM 0 HA GLN A 532 -2.713 -2.884 -1.553 1.00 0.32 H new ATOM 0 HB2 GLN A 532 -4.635 -2.289 -2.935 1.00 0.40 H new ATOM 0 HB3 GLN A 532 -4.521 -0.610 -2.446 1.00 0.40 H new ATOM 0 HG2 GLN A 532 -2.214 -0.544 -3.493 1.00 0.97 H new ATOM 0 HG3 GLN A 532 -2.509 -2.157 -4.112 1.00 0.97 H new ATOM 0 HE21 GLN A 532 -5.074 0.278 -3.819 1.00 2.06 H new ATOM 0 HE22 GLN A 532 -5.272 0.555 -5.553 1.00 2.06 H new ATOM 361 N THR A 533 -2.579 0.195 -0.402 1.00 0.29 N ATOM 362 CA THR A 533 -1.687 1.290 -0.074 1.00 0.36 C ATOM 363 C THR A 533 -0.740 0.914 1.065 1.00 0.35 C ATOM 364 O THR A 533 0.463 1.155 0.977 1.00 0.41 O ATOM 365 CB THR A 533 -2.475 2.558 0.304 1.00 0.41 C ATOM 366 OG1 THR A 533 -3.450 2.846 -0.710 1.00 0.45 O ATOM 367 CG2 THR A 533 -1.542 3.745 0.457 1.00 0.53 C ATOM 0 H THR A 533 -3.546 0.333 -0.107 1.00 0.29 H new ATOM 0 HA THR A 533 -1.095 1.497 -0.966 1.00 0.36 H new ATOM 0 HB THR A 533 -2.976 2.380 1.256 1.00 0.41 H new ATOM 0 HG1 THR A 533 -3.950 3.652 -0.464 1.00 0.45 H new ATOM 0 HG21 THR A 533 -2.120 4.630 0.724 1.00 0.53 H new ATOM 0 HG22 THR A 533 -0.814 3.537 1.241 1.00 0.53 H new ATOM 0 HG23 THR A 533 -1.021 3.922 -0.484 1.00 0.53 H new ATOM 375 N VAL A 534 -1.274 0.299 2.120 1.00 0.29 N ATOM 376 CA VAL A 534 -0.467 -0.049 3.287 1.00 0.32 C ATOM 377 C VAL A 534 0.639 -1.044 2.934 1.00 0.32 C ATOM 378 O VAL A 534 1.756 -0.933 3.437 1.00 0.35 O ATOM 379 CB VAL A 534 -1.318 -0.594 4.459 1.00 0.32 C ATOM 380 CG1 VAL A 534 -2.280 0.473 4.958 1.00 0.36 C ATOM 381 CG2 VAL A 534 -2.078 -1.848 4.062 1.00 0.28 C ATOM 0 H VAL A 534 -2.256 0.033 2.190 1.00 0.29 H new ATOM 0 HA VAL A 534 -0.006 0.881 3.618 1.00 0.32 H new ATOM 0 HB VAL A 534 -0.636 -0.861 5.267 1.00 0.32 H new ATOM 0 HG11 VAL A 534 -2.871 0.073 5.782 1.00 0.36 H new ATOM 0 HG12 VAL A 534 -1.715 1.339 5.303 1.00 0.36 H new ATOM 0 HG13 VAL A 534 -2.944 0.772 4.147 1.00 0.36 H new ATOM 0 HG21 VAL A 534 -2.664 -2.202 4.910 1.00 0.28 H new ATOM 0 HG22 VAL A 534 -2.744 -1.621 3.230 1.00 0.28 H new ATOM 0 HG23 VAL A 534 -1.372 -2.622 3.761 1.00 0.28 H new ATOM 391 N GLU A 535 0.343 -2.009 2.070 1.00 0.29 N ATOM 392 CA GLU A 535 1.361 -2.951 1.631 1.00 0.32 C ATOM 393 C GLU A 535 2.342 -2.267 0.685 1.00 0.36 C ATOM 394 O GLU A 535 3.533 -2.564 0.698 1.00 0.39 O ATOM 395 CB GLU A 535 0.740 -4.175 0.955 1.00 0.34 C ATOM 396 CG GLU A 535 -0.043 -3.853 -0.305 1.00 0.36 C ATOM 397 CD GLU A 535 -0.369 -5.081 -1.127 1.00 0.54 C ATOM 398 OE1 GLU A 535 -1.243 -5.868 -0.715 1.00 0.81 O ATOM 399 OE2 GLU A 535 0.264 -5.272 -2.186 1.00 0.69 O ATOM 0 H GLU A 535 -0.581 -2.157 1.665 1.00 0.29 H new ATOM 0 HA GLU A 535 1.898 -3.295 2.515 1.00 0.32 H new ATOM 0 HB2 GLU A 535 1.532 -4.882 0.708 1.00 0.34 H new ATOM 0 HB3 GLU A 535 0.079 -4.673 1.664 1.00 0.34 H new ATOM 0 HG2 GLU A 535 -0.970 -3.349 -0.032 1.00 0.36 H new ATOM 0 HG3 GLU A 535 0.531 -3.156 -0.915 1.00 0.36 H new ATOM 406 N ARG A 536 1.835 -1.339 -0.120 1.00 0.38 N ATOM 407 CA ARG A 536 2.659 -0.624 -1.084 1.00 0.44 C ATOM 408 C ARG A 536 3.642 0.309 -0.384 1.00 0.46 C ATOM 409 O ARG A 536 4.819 0.341 -0.729 1.00 0.49 O ATOM 410 CB ARG A 536 1.773 0.136 -2.065 1.00 0.49 C ATOM 411 CG ARG A 536 2.544 0.861 -3.149 1.00 0.59 C ATOM 412 CD ARG A 536 2.322 2.351 -3.047 1.00 0.65 C ATOM 413 NE ARG A 536 0.931 2.709 -3.343 1.00 0.70 N ATOM 414 CZ ARG A 536 0.410 3.917 -3.145 1.00 0.93 C ATOM 415 NH1 ARG A 536 1.156 4.898 -2.648 1.00 1.38 N ATOM 416 NH2 ARG A 536 -0.865 4.146 -3.441 1.00 0.94 N ATOM 0 H ARG A 536 0.853 -1.065 -0.122 1.00 0.38 H new ATOM 0 HA ARG A 536 3.248 -1.350 -1.644 1.00 0.44 H new ATOM 0 HB2 ARG A 536 1.080 -0.564 -2.531 1.00 0.49 H new ATOM 0 HB3 ARG A 536 1.173 0.859 -1.513 1.00 0.49 H new ATOM 0 HG2 ARG A 536 3.607 0.638 -3.059 1.00 0.59 H new ATOM 0 HG3 ARG A 536 2.226 0.506 -4.129 1.00 0.59 H new ATOM 0 HD2 ARG A 536 2.581 2.691 -2.044 1.00 0.65 H new ATOM 0 HD3 ARG A 536 2.987 2.867 -3.740 1.00 0.65 H new ATOM 0 HE ARG A 536 0.323 1.985 -3.726 1.00 0.70 H new ATOM 0 HH11 ARG A 536 2.134 4.727 -2.416 1.00 1.38 H new ATOM 0 HH12 ARG A 536 0.750 5.822 -2.499 1.00 1.38 H new ATOM 0 HH21 ARG A 536 -1.443 3.396 -3.820 1.00 0.94 H new ATOM 0 HH22 ARG A 536 -1.265 5.072 -3.290 1.00 0.94 H new ATOM 430 N VAL A 537 3.167 1.051 0.611 1.00 0.45 N ATOM 431 CA VAL A 537 4.043 1.942 1.371 1.00 0.49 C ATOM 432 C VAL A 537 5.074 1.133 2.148 1.00 0.45 C ATOM 433 O VAL A 537 6.237 1.521 2.253 1.00 0.48 O ATOM 434 CB VAL A 537 3.261 2.871 2.333 1.00 0.51 C ATOM 435 CG1 VAL A 537 2.273 3.717 1.554 1.00 0.55 C ATOM 436 CG2 VAL A 537 2.539 2.080 3.414 1.00 0.47 C ATOM 0 H VAL A 537 2.192 1.055 0.909 1.00 0.45 H new ATOM 0 HA VAL A 537 4.548 2.582 0.648 1.00 0.49 H new ATOM 0 HB VAL A 537 3.982 3.523 2.826 1.00 0.51 H new ATOM 0 HG11 VAL A 537 1.729 4.366 2.240 1.00 0.55 H new ATOM 0 HG12 VAL A 537 2.810 4.326 0.827 1.00 0.55 H new ATOM 0 HG13 VAL A 537 1.569 3.068 1.034 1.00 0.55 H new ATOM 0 HG21 VAL A 537 2.002 2.766 4.069 1.00 0.47 H new ATOM 0 HG22 VAL A 537 1.832 1.392 2.951 1.00 0.47 H new ATOM 0 HG23 VAL A 537 3.265 1.515 3.998 1.00 0.47 H new ATOM 446 N THR A 538 4.634 0.008 2.689 1.00 0.40 N ATOM 447 CA THR A 538 5.512 -0.904 3.399 1.00 0.38 C ATOM 448 C THR A 538 6.540 -1.525 2.445 1.00 0.36 C ATOM 449 O THR A 538 7.712 -1.680 2.790 1.00 0.34 O ATOM 450 CB THR A 538 4.689 -2.002 4.091 1.00 0.35 C ATOM 451 OG1 THR A 538 3.829 -1.411 5.075 1.00 0.36 O ATOM 452 CG2 THR A 538 5.588 -3.033 4.742 1.00 0.36 C ATOM 0 H THR A 538 3.661 -0.297 2.648 1.00 0.40 H new ATOM 0 HA THR A 538 6.053 -0.340 4.159 1.00 0.38 H new ATOM 0 HB THR A 538 4.088 -2.508 3.336 1.00 0.35 H new ATOM 0 HG1 THR A 538 2.975 -1.169 4.660 1.00 0.36 H new ATOM 0 HG21 THR A 538 4.977 -3.797 5.223 1.00 0.36 H new ATOM 0 HG22 THR A 538 6.218 -3.497 3.983 1.00 0.36 H new ATOM 0 HG23 THR A 538 6.217 -2.548 5.489 1.00 0.36 H new ATOM 460 N LEU A 539 6.097 -1.847 1.234 1.00 0.37 N ATOM 461 CA LEU A 539 6.976 -2.364 0.202 1.00 0.37 C ATOM 462 C LEU A 539 8.033 -1.315 -0.131 1.00 0.38 C ATOM 463 O LEU A 539 9.219 -1.620 -0.217 1.00 0.35 O ATOM 464 CB LEU A 539 6.134 -2.744 -1.033 1.00 0.42 C ATOM 465 CG LEU A 539 6.887 -3.231 -2.278 1.00 0.47 C ATOM 466 CD1 LEU A 539 7.379 -2.047 -3.083 1.00 0.52 C ATOM 467 CD2 LEU A 539 8.047 -4.143 -1.902 1.00 0.44 C ATOM 0 H LEU A 539 5.123 -1.756 0.945 1.00 0.37 H new ATOM 0 HA LEU A 539 7.492 -3.260 0.548 1.00 0.37 H new ATOM 0 HB2 LEU A 539 5.434 -3.525 -0.736 1.00 0.42 H new ATOM 0 HB3 LEU A 539 5.541 -1.875 -1.317 1.00 0.42 H new ATOM 0 HG LEU A 539 6.196 -3.812 -2.889 1.00 0.47 H new ATOM 0 HD11 LEU A 539 7.912 -2.403 -3.965 1.00 0.52 H new ATOM 0 HD12 LEU A 539 6.529 -1.440 -3.394 1.00 0.52 H new ATOM 0 HD13 LEU A 539 8.051 -1.445 -2.471 1.00 0.52 H new ATOM 0 HD21 LEU A 539 8.560 -4.471 -2.806 1.00 0.44 H new ATOM 0 HD22 LEU A 539 8.745 -3.600 -1.265 1.00 0.44 H new ATOM 0 HD23 LEU A 539 7.667 -5.012 -1.365 1.00 0.44 H new ATOM 479 N GLN A 540 7.587 -0.078 -0.297 1.00 0.43 N ATOM 480 CA GLN A 540 8.488 1.033 -0.575 1.00 0.45 C ATOM 481 C GLN A 540 9.440 1.274 0.587 1.00 0.35 C ATOM 482 O GLN A 540 10.546 1.765 0.399 1.00 0.30 O ATOM 483 CB GLN A 540 7.691 2.293 -0.876 1.00 0.58 C ATOM 484 CG GLN A 540 6.847 2.163 -2.125 1.00 0.69 C ATOM 485 CD GLN A 540 7.691 1.994 -3.375 1.00 0.73 C ATOM 486 OE1 GLN A 540 8.816 2.492 -3.453 1.00 1.05 O ATOM 487 NE2 GLN A 540 7.157 1.289 -4.361 1.00 1.55 N ATOM 0 H GLN A 540 6.602 0.183 -0.244 1.00 0.43 H new ATOM 0 HA GLN A 540 9.085 0.774 -1.449 1.00 0.45 H new ATOM 0 HB2 GLN A 540 7.046 2.521 -0.028 1.00 0.58 H new ATOM 0 HB3 GLN A 540 8.376 3.133 -0.991 1.00 0.58 H new ATOM 0 HG2 GLN A 540 6.179 1.308 -2.022 1.00 0.69 H new ATOM 0 HG3 GLN A 540 6.219 3.048 -2.230 1.00 0.69 H new ATOM 0 HE21 GLN A 540 6.223 0.893 -4.257 1.00 1.55 H new ATOM 0 HE22 GLN A 540 7.680 1.142 -5.224 1.00 1.55 H new ATOM 496 N ASN A 541 9.001 0.926 1.787 1.00 0.37 N ATOM 497 CA ASN A 541 9.858 1.001 2.971 1.00 0.34 C ATOM 498 C ASN A 541 10.977 -0.033 2.876 1.00 0.25 C ATOM 499 O ASN A 541 12.144 0.272 3.132 1.00 0.25 O ATOM 500 CB ASN A 541 9.031 0.778 4.245 1.00 0.42 C ATOM 501 CG ASN A 541 9.873 0.808 5.507 1.00 0.49 C ATOM 502 OD1 ASN A 541 10.299 -0.232 6.009 1.00 1.08 O ATOM 503 ND2 ASN A 541 10.117 2.000 6.029 1.00 1.21 N ATOM 0 H ASN A 541 8.056 0.588 1.972 1.00 0.37 H new ATOM 0 HA ASN A 541 10.303 1.995 3.018 1.00 0.34 H new ATOM 0 HB2 ASN A 541 8.259 1.545 4.310 1.00 0.42 H new ATOM 0 HB3 ASN A 541 8.520 -0.183 4.177 1.00 0.42 H new ATOM 0 HD21 ASN A 541 10.677 2.080 6.878 1.00 1.21 H new ATOM 0 HD22 ASN A 541 9.745 2.838 5.582 1.00 1.21 H new