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 92:sc= 1.23 USER MOD Single : A 540 GLN : amide:sc= -1.64 K(o=-1.6,f=-0.058) USER MOD Single : A 541 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 344 N GLN A 532 -4.147 -2.028 0.221 1.00 0.23 N ATOM 345 CA GLN A 532 -3.101 -2.106 -0.797 1.00 0.32 C ATOM 346 C GLN A 532 -2.050 -1.027 -0.547 1.00 0.33 C ATOM 347 O GLN A 532 -0.860 -1.256 -0.728 1.00 0.41 O ATOM 348 CB GLN A 532 -3.687 -1.930 -2.199 1.00 0.40 C ATOM 349 CG GLN A 532 -2.647 -1.965 -3.308 1.00 0.97 C ATOM 350 CD GLN A 532 -3.201 -1.521 -4.646 1.00 1.51 C ATOM 351 OE1 GLN A 532 -3.171 -0.336 -4.981 1.00 2.20 O ATOM 352 NE2 GLN A 532 -3.695 -2.465 -5.424 1.00 2.06 N ATOM 0 HA GLN A 532 -2.639 -3.091 -0.734 1.00 0.32 H new ATOM 0 HB2 GLN A 532 -4.421 -2.716 -2.377 1.00 0.40 H new ATOM 0 HB3 GLN A 532 -4.220 -0.980 -2.243 1.00 0.40 H new ATOM 0 HG2 GLN A 532 -1.810 -1.323 -3.035 1.00 0.97 H new ATOM 0 HG3 GLN A 532 -2.255 -2.978 -3.400 1.00 0.97 H new ATOM 0 HE21 GLN A 532 -3.701 -3.435 -5.108 1.00 2.06 H new ATOM 0 HE22 GLN A 532 -4.071 -2.225 -6.341 1.00 2.06 H new ATOM 361 N THR A 533 -2.498 0.148 -0.123 1.00 0.29 N ATOM 362 CA THR A 533 -1.592 1.255 0.133 1.00 0.36 C ATOM 363 C THR A 533 -0.661 0.942 1.302 1.00 0.35 C ATOM 364 O THR A 533 0.545 1.146 1.205 1.00 0.41 O ATOM 365 CB THR A 533 -2.349 2.572 0.414 1.00 0.41 C ATOM 366 OG1 THR A 533 -3.271 2.852 -0.650 1.00 0.45 O ATOM 367 CG2 THR A 533 -1.372 3.732 0.548 1.00 0.53 C ATOM 0 H THR A 533 -3.481 0.357 0.050 1.00 0.29 H new ATOM 0 HA THR A 533 -1.001 1.389 -0.773 1.00 0.36 H new ATOM 0 HB THR A 533 -2.897 2.455 1.349 1.00 0.41 H new ATOM 0 HG1 THR A 533 -3.746 3.688 -0.460 1.00 0.45 H new ATOM 0 HG21 THR A 533 -1.923 4.651 0.746 1.00 0.53 H new ATOM 0 HG22 THR A 533 -0.686 3.536 1.372 1.00 0.53 H new ATOM 0 HG23 THR A 533 -0.806 3.840 -0.378 1.00 0.53 H new ATOM 375 N VAL A 534 -1.213 0.415 2.395 1.00 0.29 N ATOM 376 CA VAL A 534 -0.413 0.153 3.591 1.00 0.32 C ATOM 377 C VAL A 534 0.634 -0.941 3.347 1.00 0.32 C ATOM 378 O VAL A 534 1.758 -0.846 3.842 1.00 0.35 O ATOM 379 CB VAL A 534 -1.276 -0.191 4.828 1.00 0.32 C ATOM 380 CG1 VAL A 534 -2.171 0.984 5.196 1.00 0.36 C ATOM 381 CG2 VAL A 534 -2.110 -1.437 4.601 1.00 0.28 C ATOM 0 H VAL A 534 -2.198 0.164 2.477 1.00 0.29 H new ATOM 0 HA VAL A 534 0.107 1.085 3.809 1.00 0.32 H new ATOM 0 HB VAL A 534 -0.597 -0.393 5.656 1.00 0.32 H new ATOM 0 HG11 VAL A 534 -2.771 0.725 6.068 1.00 0.36 H new ATOM 0 HG12 VAL A 534 -1.554 1.853 5.425 1.00 0.36 H new ATOM 0 HG13 VAL A 534 -2.829 1.216 4.359 1.00 0.36 H new ATOM 0 HG21 VAL A 534 -2.702 -1.646 5.492 1.00 0.28 H new ATOM 0 HG22 VAL A 534 -2.775 -1.280 3.752 1.00 0.28 H new ATOM 0 HG23 VAL A 534 -1.453 -2.282 4.396 1.00 0.28 H new ATOM 391 N GLU A 535 0.281 -1.975 2.594 1.00 0.29 N ATOM 392 CA GLU A 535 1.252 -3.004 2.245 1.00 0.32 C ATOM 393 C GLU A 535 2.250 -2.463 1.222 1.00 0.36 C ATOM 394 O GLU A 535 3.426 -2.817 1.243 1.00 0.39 O ATOM 395 CB GLU A 535 0.553 -4.258 1.712 1.00 0.34 C ATOM 396 CG GLU A 535 -0.296 -4.009 0.481 1.00 0.36 C ATOM 397 CD GLU A 535 -0.878 -5.276 -0.106 1.00 0.54 C ATOM 398 OE1 GLU A 535 -1.880 -5.786 0.435 1.00 0.81 O ATOM 399 OE2 GLU A 535 -0.337 -5.771 -1.117 1.00 0.69 O ATOM 0 H GLU A 535 -0.656 -2.123 2.218 1.00 0.29 H new ATOM 0 HA GLU A 535 1.796 -3.284 3.147 1.00 0.32 H new ATOM 0 HB2 GLU A 535 1.306 -5.010 1.476 1.00 0.34 H new ATOM 0 HB3 GLU A 535 -0.077 -4.673 2.498 1.00 0.34 H new ATOM 0 HG2 GLU A 535 -1.108 -3.329 0.739 1.00 0.36 H new ATOM 0 HG3 GLU A 535 0.310 -3.510 -0.276 1.00 0.36 H new ATOM 406 N ARG A 536 1.776 -1.578 0.351 1.00 0.38 N ATOM 407 CA ARG A 536 2.613 -0.985 -0.684 1.00 0.44 C ATOM 408 C ARG A 536 3.617 0.007 -0.095 1.00 0.46 C ATOM 409 O ARG A 536 4.768 0.036 -0.512 1.00 0.49 O ATOM 410 CB ARG A 536 1.745 -0.320 -1.754 1.00 0.49 C ATOM 411 CG ARG A 536 2.535 0.355 -2.857 1.00 0.59 C ATOM 412 CD ARG A 536 2.408 1.859 -2.758 1.00 0.65 C ATOM 413 NE ARG A 536 1.042 2.305 -3.037 1.00 0.70 N ATOM 414 CZ ARG A 536 0.723 3.527 -3.466 1.00 0.93 C ATOM 415 NH1 ARG A 536 1.667 4.433 -3.687 1.00 1.38 N ATOM 416 NH2 ARG A 536 -0.547 3.834 -3.686 1.00 0.94 N ATOM 0 H ARG A 536 0.809 -1.254 0.343 1.00 0.38 H new ATOM 0 HA ARG A 536 3.187 -1.785 -1.152 1.00 0.44 H new ATOM 0 HB2 ARG A 536 1.092 -1.072 -2.197 1.00 0.49 H new ATOM 0 HB3 ARG A 536 1.102 0.419 -1.277 1.00 0.49 H new ATOM 0 HG2 ARG A 536 3.584 0.068 -2.788 1.00 0.59 H new ATOM 0 HG3 ARG A 536 2.175 0.017 -3.829 1.00 0.59 H new ATOM 0 HD2 ARG A 536 2.701 2.184 -1.760 1.00 0.65 H new ATOM 0 HD3 ARG A 536 3.096 2.330 -3.461 1.00 0.65 H new ATOM 0 HE ARG A 536 0.284 1.637 -2.894 1.00 0.70 H new ATOM 0 HH11 ARG A 536 2.647 4.198 -3.529 1.00 1.38 H new ATOM 0 HH12 ARG A 536 1.413 5.365 -4.015 1.00 1.38 H new ATOM 0 HH21 ARG A 536 -1.275 3.137 -3.527 1.00 0.94 H new ATOM 0 HH22 ARG A 536 -0.797 4.767 -4.014 1.00 0.94 H new ATOM 430 N VAL A 537 3.194 0.812 0.877 1.00 0.45 N ATOM 431 CA VAL A 537 4.120 1.723 1.553 1.00 0.49 C ATOM 432 C VAL A 537 5.153 0.922 2.333 1.00 0.45 C ATOM 433 O VAL A 537 6.330 1.272 2.374 1.00 0.48 O ATOM 434 CB VAL A 537 3.414 2.728 2.497 1.00 0.51 C ATOM 435 CG1 VAL A 537 2.432 3.582 1.717 1.00 0.55 C ATOM 436 CG2 VAL A 537 2.708 2.021 3.645 1.00 0.47 C ATOM 0 H VAL A 537 2.231 0.854 1.212 1.00 0.45 H new ATOM 0 HA VAL A 537 4.603 2.313 0.774 1.00 0.49 H new ATOM 0 HB VAL A 537 4.180 3.372 2.929 1.00 0.51 H new ATOM 0 HG11 VAL A 537 1.943 4.284 2.393 1.00 0.55 H new ATOM 0 HG12 VAL A 537 2.965 4.135 0.943 1.00 0.55 H new ATOM 0 HG13 VAL A 537 1.681 2.942 1.253 1.00 0.55 H new ATOM 0 HG21 VAL A 537 2.225 2.759 4.285 1.00 0.47 H new ATOM 0 HG22 VAL A 537 1.957 1.340 3.246 1.00 0.47 H new ATOM 0 HG23 VAL A 537 3.436 1.457 4.228 1.00 0.47 H new ATOM 446 N THR A 538 4.695 -0.156 2.949 1.00 0.40 N ATOM 447 CA THR A 538 5.570 -1.089 3.633 1.00 0.38 C ATOM 448 C THR A 538 6.547 -1.731 2.636 1.00 0.36 C ATOM 449 O THR A 538 7.718 -1.953 2.943 1.00 0.34 O ATOM 450 CB THR A 538 4.739 -2.169 4.351 1.00 0.35 C ATOM 451 OG1 THR A 538 3.914 -1.560 5.358 1.00 0.36 O ATOM 452 CG2 THR A 538 5.632 -3.221 4.983 1.00 0.36 C ATOM 0 H THR A 538 3.707 -0.407 2.988 1.00 0.40 H new ATOM 0 HA THR A 538 6.149 -0.546 4.380 1.00 0.38 H new ATOM 0 HB THR A 538 4.109 -2.661 3.610 1.00 0.35 H new ATOM 0 HG1 THR A 538 3.037 -1.345 4.977 1.00 0.36 H new ATOM 0 HG21 THR A 538 5.016 -3.969 5.482 1.00 0.36 H new ATOM 0 HG22 THR A 538 6.231 -3.702 4.210 1.00 0.36 H new ATOM 0 HG23 THR A 538 6.291 -2.749 5.712 1.00 0.36 H new ATOM 460 N LEU A 539 6.056 -2.014 1.435 1.00 0.37 N ATOM 461 CA LEU A 539 6.884 -2.506 0.350 1.00 0.37 C ATOM 462 C LEU A 539 7.884 -1.423 -0.063 1.00 0.38 C ATOM 463 O LEU A 539 9.054 -1.706 -0.297 1.00 0.35 O ATOM 464 CB LEU A 539 5.963 -2.938 -0.811 1.00 0.42 C ATOM 465 CG LEU A 539 6.620 -3.336 -2.139 1.00 0.47 C ATOM 466 CD1 LEU A 539 6.984 -2.103 -2.941 1.00 0.52 C ATOM 467 CD2 LEU A 539 7.844 -4.208 -1.908 1.00 0.44 C ATOM 0 H LEU A 539 5.072 -1.907 1.190 1.00 0.37 H new ATOM 0 HA LEU A 539 7.466 -3.374 0.660 1.00 0.37 H new ATOM 0 HB2 LEU A 539 5.366 -3.782 -0.467 1.00 0.42 H new ATOM 0 HB3 LEU A 539 5.272 -2.119 -1.012 1.00 0.42 H new ATOM 0 HG LEU A 539 5.898 -3.920 -2.710 1.00 0.47 H new ATOM 0 HD11 LEU A 539 7.449 -2.404 -3.880 1.00 0.52 H new ATOM 0 HD12 LEU A 539 6.083 -1.526 -3.151 1.00 0.52 H new ATOM 0 HD13 LEU A 539 7.682 -1.491 -2.370 1.00 0.52 H new ATOM 0 HD21 LEU A 539 8.288 -4.474 -2.867 1.00 0.44 H new ATOM 0 HD22 LEU A 539 8.573 -3.661 -1.310 1.00 0.44 H new ATOM 0 HD23 LEU A 539 7.550 -5.115 -1.380 1.00 0.44 H new ATOM 479 N GLN A 540 7.416 -0.184 -0.136 1.00 0.43 N ATOM 480 CA GLN A 540 8.292 0.952 -0.419 1.00 0.45 C ATOM 481 C GLN A 540 9.340 1.110 0.671 1.00 0.35 C ATOM 482 O GLN A 540 10.458 1.535 0.407 1.00 0.30 O ATOM 483 CB GLN A 540 7.492 2.241 -0.544 1.00 0.58 C ATOM 484 CG GLN A 540 6.552 2.263 -1.732 1.00 0.69 C ATOM 485 CD GLN A 540 7.286 2.231 -3.059 1.00 0.73 C ATOM 486 OE1 GLN A 540 7.677 3.272 -3.585 1.00 1.05 O ATOM 487 NE2 GLN A 540 7.464 1.044 -3.618 1.00 1.55 N ATOM 0 H GLN A 540 6.435 0.063 -0.004 1.00 0.43 H new ATOM 0 HA GLN A 540 8.791 0.753 -1.368 1.00 0.45 H new ATOM 0 HB2 GLN A 540 6.914 2.389 0.368 1.00 0.58 H new ATOM 0 HB3 GLN A 540 8.183 3.080 -0.623 1.00 0.58 H new ATOM 0 HG2 GLN A 540 5.878 1.408 -1.673 1.00 0.69 H new ATOM 0 HG3 GLN A 540 5.934 3.160 -1.685 1.00 0.69 H new ATOM 0 HE21 GLN A 540 7.125 0.204 -3.150 1.00 1.55 H new ATOM 0 HE22 GLN A 540 7.940 0.970 -4.517 1.00 1.55 H new ATOM 496 N ASN A 541 8.967 0.777 1.895 1.00 0.37 N ATOM 497 CA ASN A 541 9.908 0.771 3.014 1.00 0.34 C ATOM 498 C ASN A 541 10.997 -0.270 2.771 1.00 0.25 C ATOM 499 O ASN A 541 12.179 -0.020 2.998 1.00 0.25 O ATOM 500 CB ASN A 541 9.181 0.470 4.324 1.00 0.42 C ATOM 501 CG ASN A 541 10.115 0.465 5.520 1.00 0.49 C ATOM 502 OD1 ASN A 541 11.099 1.202 5.563 1.00 1.08 O ATOM 503 ND2 ASN A 541 9.810 -0.366 6.503 1.00 1.21 N ATOM 0 H ASN A 541 8.016 0.505 2.145 1.00 0.37 H new ATOM 0 HA ASN A 541 10.365 1.757 3.090 1.00 0.34 H new ATOM 0 HB2 ASN A 541 8.399 1.213 4.481 1.00 0.42 H new ATOM 0 HB3 ASN A 541 8.688 -0.499 4.248 1.00 0.42 H new ATOM 0 HD21 ASN A 541 10.400 -0.411 7.334 1.00 1.21 H new ATOM 0 HD22 ASN A 541 8.985 -0.961 6.430 1.00 1.21 H new