USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=4 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 :FLIP amide:sc= -0.0552 F(o=-1.3!,f=-0.055) USER MOD Single : A 533 THR OG1 : rot 180:sc= 0 USER MOD Single : A 538 THR OG1 : rot 81:sc= 1.2 USER MOD Single : A 540 GLN : amide:sc= -0.06 K(o=-0.06,f=-0.67) USER MOD Single : A 541 ASN :FLIP amide:sc=-0.00814 F(o=-0.94,f=-0.0081) USER MOD ----------------------------------------------------------------- ATOM 344 N GLN A 532 -4.051 -2.090 -0.078 1.00 0.23 N ATOM 345 CA GLN A 532 -3.051 -1.940 -1.127 1.00 0.32 C ATOM 346 C GLN A 532 -2.060 -0.843 -0.757 1.00 0.33 C ATOM 347 O GLN A 532 -0.855 -0.999 -0.917 1.00 0.41 O ATOM 348 CB GLN A 532 -3.716 -1.601 -2.462 1.00 0.40 C ATOM 349 CG GLN A 532 -2.737 -1.464 -3.619 1.00 0.97 C ATOM 350 CD GLN A 532 -3.387 -0.930 -4.883 1.00 1.51 C ATOM 351 OE1 GLN A 532 -4.394 -0.082 -4.728 1.00 2.20 O flip ATOM 352 NE2 GLN A 532 -2.976 -1.266 -5.996 1.00 2.06 N flip ATOM 0 HA GLN A 532 -2.520 -2.886 -1.228 1.00 0.32 H new ATOM 0 HB2 GLN A 532 -4.442 -2.377 -2.703 1.00 0.40 H new ATOM 0 HB3 GLN A 532 -4.270 -0.668 -2.355 1.00 0.40 H new ATOM 0 HG2 GLN A 532 -1.925 -0.798 -3.325 1.00 0.97 H new ATOM 0 HG3 GLN A 532 -2.292 -2.437 -3.829 1.00 0.97 H new ATOM 0 HE21 GLN A 532 -2.198 -1.921 -6.076 1.00 2.06 H new ATOM 0 HE22 GLN A 532 -3.414 -0.889 -6.837 1.00 2.06 H new ATOM 361 N THR A 533 -2.578 0.263 -0.241 1.00 0.29 N ATOM 362 CA THR A 533 -1.742 1.402 0.104 1.00 0.36 C ATOM 363 C THR A 533 -0.798 1.064 1.258 1.00 0.35 C ATOM 364 O THR A 533 0.395 1.347 1.188 1.00 0.41 O ATOM 365 CB THR A 533 -2.591 2.633 0.481 1.00 0.41 C ATOM 366 OG1 THR A 533 -3.559 2.903 -0.544 1.00 0.45 O ATOM 367 CG2 THR A 533 -1.707 3.856 0.669 1.00 0.53 C ATOM 0 H THR A 533 -3.572 0.395 -0.053 1.00 0.29 H new ATOM 0 HA THR A 533 -1.152 1.641 -0.781 1.00 0.36 H new ATOM 0 HB THR A 533 -3.104 2.415 1.418 1.00 0.41 H new ATOM 0 HG1 THR A 533 -4.093 3.685 -0.292 1.00 0.45 H new ATOM 0 HG21 THR A 533 -2.325 4.714 0.935 1.00 0.53 H new ATOM 0 HG22 THR A 533 -0.988 3.666 1.466 1.00 0.53 H new ATOM 0 HG23 THR A 533 -1.174 4.066 -0.258 1.00 0.53 H new ATOM 375 N VAL A 534 -1.327 0.440 2.309 1.00 0.29 N ATOM 376 CA VAL A 534 -0.528 0.148 3.493 1.00 0.32 C ATOM 377 C VAL A 534 0.614 -0.826 3.183 1.00 0.32 C ATOM 378 O VAL A 534 1.724 -0.664 3.691 1.00 0.35 O ATOM 379 CB VAL A 534 -1.379 -0.383 4.672 1.00 0.32 C ATOM 380 CG1 VAL A 534 -2.379 0.671 5.120 1.00 0.36 C ATOM 381 CG2 VAL A 534 -2.097 -1.670 4.308 1.00 0.28 C ATOM 0 H VAL A 534 -2.297 0.130 2.363 1.00 0.29 H new ATOM 0 HA VAL A 534 -0.097 1.100 3.802 1.00 0.32 H new ATOM 0 HB VAL A 534 -0.701 -0.603 5.497 1.00 0.32 H new ATOM 0 HG11 VAL A 534 -2.970 0.283 5.950 1.00 0.36 H new ATOM 0 HG12 VAL A 534 -1.845 1.565 5.442 1.00 0.36 H new ATOM 0 HG13 VAL A 534 -3.040 0.922 4.290 1.00 0.36 H new ATOM 0 HG21 VAL A 534 -2.684 -2.013 5.160 1.00 0.28 H new ATOM 0 HG22 VAL A 534 -2.758 -1.490 3.460 1.00 0.28 H new ATOM 0 HG23 VAL A 534 -1.365 -2.432 4.042 1.00 0.28 H new ATOM 391 N GLU A 535 0.358 -1.829 2.350 1.00 0.29 N ATOM 392 CA GLU A 535 1.416 -2.744 1.956 1.00 0.32 C ATOM 393 C GLU A 535 2.373 -2.067 0.979 1.00 0.36 C ATOM 394 O GLU A 535 3.567 -2.330 1.000 1.00 0.39 O ATOM 395 CB GLU A 535 0.854 -4.031 1.351 1.00 0.34 C ATOM 396 CG GLU A 535 0.044 -3.825 0.087 1.00 0.36 C ATOM 397 CD GLU A 535 -0.236 -5.125 -0.636 1.00 0.54 C ATOM 398 OE1 GLU A 535 -1.041 -5.929 -0.125 1.00 0.81 O ATOM 399 OE2 GLU A 535 0.337 -5.344 -1.728 1.00 0.69 O ATOM 0 H GLU A 535 -0.556 -2.025 1.942 1.00 0.29 H new ATOM 0 HA GLU A 535 1.967 -3.017 2.856 1.00 0.32 H new ATOM 0 HB2 GLU A 535 1.681 -4.707 1.132 1.00 0.34 H new ATOM 0 HB3 GLU A 535 0.227 -4.524 2.094 1.00 0.34 H new ATOM 0 HG2 GLU A 535 -0.900 -3.341 0.338 1.00 0.36 H new ATOM 0 HG3 GLU A 535 0.581 -3.150 -0.579 1.00 0.36 H new ATOM 406 N ARG A 536 1.845 -1.179 0.139 1.00 0.38 N ATOM 407 CA ARG A 536 2.661 -0.467 -0.841 1.00 0.44 C ATOM 408 C ARG A 536 3.619 0.508 -0.157 1.00 0.46 C ATOM 409 O ARG A 536 4.786 0.588 -0.527 1.00 0.49 O ATOM 410 CB ARG A 536 1.771 0.255 -1.861 1.00 0.49 C ATOM 411 CG ARG A 536 2.543 1.090 -2.870 1.00 0.59 C ATOM 412 CD ARG A 536 2.499 2.565 -2.512 1.00 0.65 C ATOM 413 NE ARG A 536 1.208 3.166 -2.840 1.00 0.70 N ATOM 414 CZ ARG A 536 0.794 4.343 -2.379 1.00 0.93 C ATOM 415 NH1 ARG A 536 1.556 5.045 -1.549 1.00 1.38 N ATOM 416 NH2 ARG A 536 -0.382 4.819 -2.764 1.00 0.94 N ATOM 0 H ARG A 536 0.855 -0.936 0.118 1.00 0.38 H new ATOM 0 HA ARG A 536 3.265 -1.200 -1.376 1.00 0.44 H new ATOM 0 HB2 ARG A 536 1.175 -0.484 -2.396 1.00 0.49 H new ATOM 0 HB3 ARG A 536 1.074 0.901 -1.327 1.00 0.49 H new ATOM 0 HG2 ARG A 536 3.579 0.753 -2.908 1.00 0.59 H new ATOM 0 HG3 ARG A 536 2.123 0.942 -3.865 1.00 0.59 H new ATOM 0 HD2 ARG A 536 2.696 2.686 -1.447 1.00 0.65 H new ATOM 0 HD3 ARG A 536 3.291 3.092 -3.045 1.00 0.65 H new ATOM 0 HE ARG A 536 0.585 2.650 -3.462 1.00 0.70 H new ATOM 0 HH11 ARG A 536 2.465 4.682 -1.261 1.00 1.38 H new ATOM 0 HH12 ARG A 536 1.233 5.947 -1.199 1.00 1.38 H new ATOM 0 HH21 ARG A 536 -0.962 4.283 -3.409 1.00 0.94 H new ATOM 0 HH22 ARG A 536 -0.706 5.721 -2.415 1.00 0.94 H new ATOM 430 N VAL A 537 3.137 1.240 0.844 1.00 0.45 N ATOM 431 CA VAL A 537 4.003 2.151 1.593 1.00 0.49 C ATOM 432 C VAL A 537 5.057 1.359 2.357 1.00 0.45 C ATOM 433 O VAL A 537 6.218 1.756 2.438 1.00 0.48 O ATOM 434 CB VAL A 537 3.219 3.065 2.564 1.00 0.51 C ATOM 435 CG1 VAL A 537 2.208 3.890 1.794 1.00 0.55 C ATOM 436 CG2 VAL A 537 2.531 2.266 3.660 1.00 0.47 C ATOM 0 H VAL A 537 2.165 1.223 1.154 1.00 0.45 H new ATOM 0 HA VAL A 537 4.484 2.803 0.864 1.00 0.49 H new ATOM 0 HB VAL A 537 3.933 3.731 3.048 1.00 0.51 H new ATOM 0 HG11 VAL A 537 1.660 4.531 2.485 1.00 0.55 H new ATOM 0 HG12 VAL A 537 2.726 4.507 1.059 1.00 0.55 H new ATOM 0 HG13 VAL A 537 1.510 3.226 1.283 1.00 0.55 H new ATOM 0 HG21 VAL A 537 1.991 2.944 4.321 1.00 0.47 H new ATOM 0 HG22 VAL A 537 1.830 1.562 3.212 1.00 0.47 H new ATOM 0 HG23 VAL A 537 3.278 1.718 4.234 1.00 0.47 H new ATOM 446 N THR A 538 4.639 0.231 2.907 1.00 0.40 N ATOM 447 CA THR A 538 5.546 -0.675 3.578 1.00 0.38 C ATOM 448 C THR A 538 6.557 -1.244 2.580 1.00 0.36 C ATOM 449 O THR A 538 7.738 -1.396 2.892 1.00 0.34 O ATOM 450 CB THR A 538 4.764 -1.810 4.262 1.00 0.35 C ATOM 451 OG1 THR A 538 3.889 -1.268 5.263 1.00 0.36 O ATOM 452 CG2 THR A 538 5.702 -2.822 4.889 1.00 0.36 C ATOM 0 H THR A 538 3.667 -0.078 2.899 1.00 0.40 H new ATOM 0 HA THR A 538 6.088 -0.123 4.345 1.00 0.38 H new ATOM 0 HB THR A 538 4.173 -2.321 3.502 1.00 0.35 H new ATOM 0 HG1 THR A 538 3.078 -0.922 4.836 1.00 0.36 H new ATOM 0 HG21 THR A 538 5.120 -3.612 5.364 1.00 0.36 H new ATOM 0 HG22 THR A 538 6.339 -3.255 4.117 1.00 0.36 H new ATOM 0 HG23 THR A 538 6.323 -2.328 5.637 1.00 0.36 H new ATOM 460 N LEU A 539 6.087 -1.530 1.369 1.00 0.37 N ATOM 461 CA LEU A 539 6.945 -1.990 0.293 1.00 0.37 C ATOM 462 C LEU A 539 7.976 -0.915 -0.037 1.00 0.38 C ATOM 463 O LEU A 539 9.132 -1.217 -0.300 1.00 0.35 O ATOM 464 CB LEU A 539 6.062 -2.351 -0.920 1.00 0.42 C ATOM 465 CG LEU A 539 6.753 -2.637 -2.262 1.00 0.47 C ATOM 466 CD1 LEU A 539 7.141 -1.342 -2.951 1.00 0.52 C ATOM 467 CD2 LEU A 539 7.970 -3.529 -2.075 1.00 0.44 C ATOM 0 H LEU A 539 5.103 -1.448 1.111 1.00 0.37 H new ATOM 0 HA LEU A 539 7.497 -2.882 0.588 1.00 0.37 H new ATOM 0 HB2 LEU A 539 5.474 -3.230 -0.654 1.00 0.42 H new ATOM 0 HB3 LEU A 539 5.359 -1.533 -1.075 1.00 0.42 H new ATOM 0 HG LEU A 539 6.043 -3.167 -2.897 1.00 0.47 H new ATOM 0 HD11 LEU A 539 7.629 -1.567 -3.899 1.00 0.52 H new ATOM 0 HD12 LEU A 539 6.247 -0.746 -3.135 1.00 0.52 H new ATOM 0 HD13 LEU A 539 7.826 -0.782 -2.314 1.00 0.52 H new ATOM 0 HD21 LEU A 539 8.438 -3.714 -3.042 1.00 0.44 H new ATOM 0 HD22 LEU A 539 8.684 -3.037 -1.415 1.00 0.44 H new ATOM 0 HD23 LEU A 539 7.662 -4.477 -1.634 1.00 0.44 H new ATOM 479 N GLN A 540 7.544 0.336 -0.015 1.00 0.43 N ATOM 480 CA GLN A 540 8.446 1.465 -0.211 1.00 0.45 C ATOM 481 C GLN A 540 9.550 1.465 0.838 1.00 0.35 C ATOM 482 O GLN A 540 10.691 1.796 0.545 1.00 0.30 O ATOM 483 CB GLN A 540 7.684 2.782 -0.145 1.00 0.58 C ATOM 484 CG GLN A 540 6.668 2.950 -1.253 1.00 0.69 C ATOM 485 CD GLN A 540 7.321 3.038 -2.612 1.00 0.73 C ATOM 486 OE1 GLN A 540 7.490 2.034 -3.305 1.00 1.05 O ATOM 487 NE2 GLN A 540 7.713 4.240 -2.994 1.00 1.55 N ATOM 0 H GLN A 540 6.570 0.598 0.137 1.00 0.43 H new ATOM 0 HA GLN A 540 8.895 1.362 -1.199 1.00 0.45 H new ATOM 0 HB2 GLN A 540 7.175 2.850 0.817 1.00 0.58 H new ATOM 0 HB3 GLN A 540 8.396 3.606 -0.188 1.00 0.58 H new ATOM 0 HG2 GLN A 540 5.974 2.110 -1.238 1.00 0.69 H new ATOM 0 HG3 GLN A 540 6.082 3.851 -1.074 1.00 0.69 H new ATOM 0 HE21 GLN A 540 7.553 5.045 -2.388 1.00 1.55 H new ATOM 0 HE22 GLN A 540 8.176 4.363 -3.895 1.00 1.55 H new ATOM 496 N ASN A 541 9.200 1.095 2.061 1.00 0.37 N ATOM 497 CA ASN A 541 10.188 0.976 3.134 1.00 0.34 C ATOM 498 C ASN A 541 11.140 -0.183 2.840 1.00 0.25 C ATOM 499 O ASN A 541 12.344 -0.089 3.077 1.00 0.25 O ATOM 500 CB ASN A 541 9.490 0.762 4.481 1.00 0.42 C ATOM 501 CG ASN A 541 10.445 0.777 5.663 1.00 0.49 C ATOM 502 OD1 ASN A 541 11.492 1.587 5.586 1.00 1.08 O flip ATOM 503 ND2 ASN A 541 10.228 0.078 6.653 1.00 1.21 N flip ATOM 0 H ASN A 541 8.244 0.872 2.339 1.00 0.37 H new ATOM 0 HA ASN A 541 10.763 1.901 3.187 1.00 0.34 H new ATOM 0 HB2 ASN A 541 8.739 1.539 4.620 1.00 0.42 H new ATOM 0 HB3 ASN A 541 8.962 -0.192 4.461 1.00 0.42 H new ATOM 0 HD21 ASN A 541 9.412 -0.533 6.677 1.00 1.21 H new ATOM 0 HD22 ASN A 541 10.864 0.110 7.450 1.00 1.21 H new