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= -0.0176 K(o=-0.018,f=-1) USER MOD Single : A 533 THR OG1 : rot 180:sc= 0 USER MOD Single : A 538 THR OG1 : rot 85:sc= 1.25 USER MOD Single : A 540 GLN : amide:sc= -4.85! K(o=-4.9!,f=-0.75) USER MOD Single : A 541 ASN : amide:sc= 0 X(o=0,f=-0.053) USER MOD ----------------------------------------------------------------- ATOM 344 N GLN A 532 -4.079 -2.087 -0.228 1.00 0.23 N ATOM 345 CA GLN A 532 -3.073 -1.945 -1.271 1.00 0.32 C ATOM 346 C GLN A 532 -2.086 -0.841 -0.918 1.00 0.33 C ATOM 347 O GLN A 532 -0.903 -0.934 -1.228 1.00 0.41 O ATOM 348 CB GLN A 532 -3.717 -1.640 -2.620 1.00 0.40 C ATOM 349 CG GLN A 532 -4.533 -2.785 -3.191 1.00 0.97 C ATOM 350 CD GLN A 532 -5.025 -2.491 -4.595 1.00 1.51 C ATOM 351 OE1 GLN A 532 -4.379 -1.760 -5.350 1.00 2.20 O ATOM 352 NE2 GLN A 532 -6.167 -3.052 -4.956 1.00 2.06 N ATOM 0 HA GLN A 532 -2.541 -2.893 -1.344 1.00 0.32 H new ATOM 0 HB2 GLN A 532 -4.361 -0.767 -2.514 1.00 0.40 H new ATOM 0 HB3 GLN A 532 -2.935 -1.375 -3.332 1.00 0.40 H new ATOM 0 HG2 GLN A 532 -3.927 -3.691 -3.202 1.00 0.97 H new ATOM 0 HG3 GLN A 532 -5.387 -2.980 -2.542 1.00 0.97 H new ATOM 0 HE21 GLN A 532 -6.671 -3.650 -4.301 1.00 2.06 H new ATOM 0 HE22 GLN A 532 -6.544 -2.886 -5.889 1.00 2.06 H new ATOM 361 N THR A 533 -2.576 0.196 -0.257 1.00 0.29 N ATOM 362 CA THR A 533 -1.736 1.320 0.126 1.00 0.36 C ATOM 363 C THR A 533 -0.762 0.924 1.233 1.00 0.35 C ATOM 364 O THR A 533 0.437 1.178 1.128 1.00 0.41 O ATOM 365 CB THR A 533 -2.582 2.520 0.592 1.00 0.41 C ATOM 366 OG1 THR A 533 -3.567 2.839 -0.403 1.00 0.45 O ATOM 367 CG2 THR A 533 -1.701 3.737 0.845 1.00 0.53 C ATOM 0 H THR A 533 -3.552 0.283 0.026 1.00 0.29 H new ATOM 0 HA THR A 533 -1.170 1.613 -0.759 1.00 0.36 H new ATOM 0 HB THR A 533 -3.078 2.248 1.524 1.00 0.41 H new ATOM 0 HG1 THR A 533 -4.103 3.602 -0.100 1.00 0.45 H new ATOM 0 HG21 THR A 533 -2.320 4.572 1.173 1.00 0.53 H new ATOM 0 HG22 THR A 533 -0.969 3.502 1.618 1.00 0.53 H new ATOM 0 HG23 THR A 533 -1.183 4.009 -0.075 1.00 0.53 H new ATOM 375 N VAL A 534 -1.271 0.272 2.277 1.00 0.29 N ATOM 376 CA VAL A 534 -0.446 -0.071 3.434 1.00 0.32 C ATOM 377 C VAL A 534 0.664 -1.059 3.071 1.00 0.32 C ATOM 378 O VAL A 534 1.789 -0.936 3.551 1.00 0.35 O ATOM 379 CB VAL A 534 -1.284 -0.616 4.616 1.00 0.32 C ATOM 380 CG1 VAL A 534 -2.233 0.459 5.129 1.00 0.36 C ATOM 381 CG2 VAL A 534 -2.063 -1.858 4.217 1.00 0.28 C ATOM 0 H VAL A 534 -2.244 -0.028 2.346 1.00 0.29 H new ATOM 0 HA VAL A 534 0.018 0.861 3.758 1.00 0.32 H new ATOM 0 HB VAL A 534 -0.596 -0.894 5.414 1.00 0.32 H new ATOM 0 HG11 VAL A 534 -2.816 0.063 5.960 1.00 0.36 H new ATOM 0 HG12 VAL A 534 -1.658 1.321 5.468 1.00 0.36 H new ATOM 0 HG13 VAL A 534 -2.905 0.764 4.327 1.00 0.36 H new ATOM 0 HG21 VAL A 534 -2.640 -2.215 5.070 1.00 0.28 H new ATOM 0 HG22 VAL A 534 -2.739 -1.616 3.397 1.00 0.28 H new ATOM 0 HG23 VAL A 534 -1.369 -2.636 3.898 1.00 0.28 H new ATOM 391 N GLU A 535 0.367 -2.032 2.223 1.00 0.29 N ATOM 392 CA GLU A 535 1.390 -2.965 1.782 1.00 0.32 C ATOM 393 C GLU A 535 2.345 -2.294 0.795 1.00 0.36 C ATOM 394 O GLU A 535 3.532 -2.609 0.766 1.00 0.39 O ATOM 395 CB GLU A 535 0.764 -4.220 1.177 1.00 0.34 C ATOM 396 CG GLU A 535 -0.158 -3.950 0.007 1.00 0.36 C ATOM 397 CD GLU A 535 -0.727 -5.223 -0.583 1.00 0.54 C ATOM 398 OE1 GLU A 535 -1.675 -5.783 0.008 1.00 0.81 O ATOM 399 OE2 GLU A 535 -0.219 -5.680 -1.630 1.00 0.69 O ATOM 0 H GLU A 535 -0.561 -2.194 1.832 1.00 0.29 H new ATOM 0 HA GLU A 535 1.968 -3.271 2.654 1.00 0.32 H new ATOM 0 HB2 GLU A 535 1.560 -4.889 0.851 1.00 0.34 H new ATOM 0 HB3 GLU A 535 0.205 -4.744 1.952 1.00 0.34 H new ATOM 0 HG2 GLU A 535 -0.975 -3.306 0.333 1.00 0.36 H new ATOM 0 HG3 GLU A 535 0.388 -3.407 -0.765 1.00 0.36 H new ATOM 406 N ARG A 536 1.824 -1.357 0.006 1.00 0.38 N ATOM 407 CA ARG A 536 2.638 -0.626 -0.962 1.00 0.44 C ATOM 408 C ARG A 536 3.631 0.297 -0.261 1.00 0.46 C ATOM 409 O ARG A 536 4.805 0.336 -0.626 1.00 0.49 O ATOM 410 CB ARG A 536 1.739 0.152 -1.932 1.00 0.49 C ATOM 411 CG ARG A 536 2.476 1.137 -2.829 1.00 0.59 C ATOM 412 CD ARG A 536 2.439 2.547 -2.259 1.00 0.65 C ATOM 413 NE ARG A 536 1.107 3.149 -2.356 1.00 0.70 N ATOM 414 CZ ARG A 536 0.802 4.359 -1.880 1.00 0.93 C ATOM 415 NH1 ARG A 536 1.728 5.088 -1.268 1.00 1.38 N ATOM 416 NH2 ARG A 536 -0.425 4.842 -2.026 1.00 0.94 N ATOM 0 H ARG A 536 0.841 -1.086 0.018 1.00 0.38 H new ATOM 0 HA ARG A 536 3.218 -1.346 -1.539 1.00 0.44 H new ATOM 0 HB2 ARG A 536 1.203 -0.560 -2.560 1.00 0.49 H new ATOM 0 HB3 ARG A 536 0.990 0.696 -1.356 1.00 0.49 H new ATOM 0 HG2 ARG A 536 3.512 0.818 -2.947 1.00 0.59 H new ATOM 0 HG3 ARG A 536 2.026 1.133 -3.822 1.00 0.59 H new ATOM 0 HD2 ARG A 536 2.750 2.523 -1.214 1.00 0.65 H new ATOM 0 HD3 ARG A 536 3.157 3.171 -2.791 1.00 0.65 H new ATOM 0 HE ARG A 536 0.370 2.613 -2.814 1.00 0.70 H new ATOM 0 HH11 ARG A 536 2.675 4.724 -1.161 1.00 1.38 H new ATOM 0 HH12 ARG A 536 1.492 6.012 -0.905 1.00 1.38 H new ATOM 0 HH21 ARG A 536 -1.137 4.289 -2.502 1.00 0.94 H new ATOM 0 HH22 ARG A 536 -0.656 5.766 -1.662 1.00 0.94 H new ATOM 430 N VAL A 537 3.171 1.033 0.746 1.00 0.45 N ATOM 431 CA VAL A 537 4.070 1.900 1.513 1.00 0.49 C ATOM 432 C VAL A 537 5.129 1.060 2.216 1.00 0.45 C ATOM 433 O VAL A 537 6.300 1.431 2.273 1.00 0.48 O ATOM 434 CB VAL A 537 3.321 2.777 2.546 1.00 0.51 C ATOM 435 CG1 VAL A 537 2.309 3.662 1.848 1.00 0.55 C ATOM 436 CG2 VAL A 537 2.636 1.934 3.608 1.00 0.47 C ATOM 0 H VAL A 537 2.197 1.050 1.050 1.00 0.45 H new ATOM 0 HA VAL A 537 4.542 2.577 0.802 1.00 0.49 H new ATOM 0 HB VAL A 537 4.061 3.403 3.045 1.00 0.51 H new ATOM 0 HG11 VAL A 537 1.790 4.273 2.586 1.00 0.55 H new ATOM 0 HG12 VAL A 537 2.821 4.310 1.137 1.00 0.55 H new ATOM 0 HG13 VAL A 537 1.587 3.041 1.318 1.00 0.55 H new ATOM 0 HG21 VAL A 537 2.122 2.586 4.314 1.00 0.47 H new ATOM 0 HG22 VAL A 537 1.913 1.269 3.135 1.00 0.47 H new ATOM 0 HG23 VAL A 537 3.381 1.341 4.138 1.00 0.47 H new ATOM 446 N THR A 538 4.704 -0.083 2.731 1.00 0.40 N ATOM 447 CA THR A 538 5.602 -1.036 3.354 1.00 0.38 C ATOM 448 C THR A 538 6.606 -1.582 2.332 1.00 0.36 C ATOM 449 O THR A 538 7.778 -1.790 2.644 1.00 0.34 O ATOM 450 CB THR A 538 4.798 -2.186 3.985 1.00 0.35 C ATOM 451 OG1 THR A 538 3.878 -1.660 4.950 1.00 0.36 O ATOM 452 CG2 THR A 538 5.712 -3.197 4.647 1.00 0.36 C ATOM 0 H THR A 538 3.726 -0.374 2.728 1.00 0.40 H new ATOM 0 HA THR A 538 6.159 -0.525 4.139 1.00 0.38 H new ATOM 0 HB THR A 538 4.249 -2.693 3.191 1.00 0.35 H new ATOM 0 HG1 THR A 538 3.056 -1.378 4.498 1.00 0.36 H new ATOM 0 HG21 THR A 538 5.114 -3.997 5.083 1.00 0.36 H new ATOM 0 HG22 THR A 538 6.391 -3.615 3.904 1.00 0.36 H new ATOM 0 HG23 THR A 538 6.290 -2.707 5.431 1.00 0.36 H new ATOM 460 N LEU A 539 6.141 -1.792 1.107 1.00 0.37 N ATOM 461 CA LEU A 539 6.995 -2.240 0.025 1.00 0.37 C ATOM 462 C LEU A 539 8.027 -1.160 -0.290 1.00 0.38 C ATOM 463 O LEU A 539 9.208 -1.447 -0.453 1.00 0.35 O ATOM 464 CB LEU A 539 6.115 -2.587 -1.191 1.00 0.42 C ATOM 465 CG LEU A 539 6.821 -2.925 -2.512 1.00 0.47 C ATOM 466 CD1 LEU A 539 7.248 -1.658 -3.232 1.00 0.52 C ATOM 467 CD2 LEU A 539 8.015 -3.840 -2.276 1.00 0.44 C ATOM 0 H LEU A 539 5.166 -1.656 0.841 1.00 0.37 H new ATOM 0 HA LEU A 539 7.545 -3.138 0.308 1.00 0.37 H new ATOM 0 HB2 LEU A 539 5.488 -3.436 -0.919 1.00 0.42 H new ATOM 0 HB3 LEU A 539 5.448 -1.744 -1.374 1.00 0.42 H new ATOM 0 HG LEU A 539 6.111 -3.456 -3.146 1.00 0.47 H new ATOM 0 HD11 LEU A 539 7.746 -1.920 -4.165 1.00 0.52 H new ATOM 0 HD12 LEU A 539 6.370 -1.049 -3.448 1.00 0.52 H new ATOM 0 HD13 LEU A 539 7.934 -1.094 -2.600 1.00 0.52 H new ATOM 0 HD21 LEU A 539 8.496 -4.063 -3.228 1.00 0.44 H new ATOM 0 HD22 LEU A 539 8.728 -3.345 -1.616 1.00 0.44 H new ATOM 0 HD23 LEU A 539 7.677 -4.768 -1.814 1.00 0.44 H new ATOM 479 N GLN A 540 7.571 0.084 -0.354 1.00 0.43 N ATOM 480 CA GLN A 540 8.463 1.217 -0.569 1.00 0.45 C ATOM 481 C GLN A 540 9.434 1.360 0.595 1.00 0.35 C ATOM 482 O GLN A 540 10.572 1.781 0.413 1.00 0.30 O ATOM 483 CB GLN A 540 7.659 2.504 -0.750 1.00 0.58 C ATOM 484 CG GLN A 540 6.736 2.486 -1.961 1.00 0.69 C ATOM 485 CD GLN A 540 7.463 2.678 -3.289 1.00 0.73 C ATOM 486 OE1 GLN A 540 6.895 3.216 -4.237 1.00 1.05 O ATOM 487 NE2 GLN A 540 8.717 2.252 -3.376 1.00 1.55 N ATOM 0 H GLN A 540 6.587 0.335 -0.260 1.00 0.43 H new ATOM 0 HA GLN A 540 9.036 1.035 -1.478 1.00 0.45 H new ATOM 0 HB2 GLN A 540 7.064 2.679 0.146 1.00 0.58 H new ATOM 0 HB3 GLN A 540 8.349 3.343 -0.843 1.00 0.58 H new ATOM 0 HG2 GLN A 540 6.200 1.537 -1.984 1.00 0.69 H new ATOM 0 HG3 GLN A 540 5.989 3.272 -1.849 1.00 0.69 H new ATOM 0 HE21 GLN A 540 9.162 1.809 -2.572 1.00 1.55 H new ATOM 0 HE22 GLN A 540 9.236 2.368 -4.247 1.00 1.55 H new ATOM 496 N ASN A 541 8.968 1.008 1.786 1.00 0.37 N ATOM 497 CA ASN A 541 9.813 0.986 2.979 1.00 0.34 C ATOM 498 C ASN A 541 10.916 -0.056 2.821 1.00 0.25 C ATOM 499 O ASN A 541 12.080 0.195 3.135 1.00 0.25 O ATOM 500 CB ASN A 541 8.966 0.667 4.216 1.00 0.42 C ATOM 501 CG ASN A 541 9.775 0.661 5.499 1.00 0.49 C ATOM 502 OD1 ASN A 541 10.348 -0.360 5.882 1.00 1.08 O ATOM 503 ND2 ASN A 541 9.816 1.792 6.180 1.00 1.21 N ATOM 0 H ASN A 541 8.001 0.731 1.955 1.00 0.37 H new ATOM 0 HA ASN A 541 10.270 1.968 3.105 1.00 0.34 H new ATOM 0 HB2 ASN A 541 8.165 1.401 4.301 1.00 0.42 H new ATOM 0 HB3 ASN A 541 8.494 -0.307 4.086 1.00 0.42 H new ATOM 0 HD21 ASN A 541 10.336 1.841 7.056 1.00 1.21 H new ATOM 0 HD22 ASN A 541 9.328 2.616 5.829 1.00 1.21 H new