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= -0.925 K(o=-0.92,f=-5.6!) USER MOD Single : A 533 THR OG1 : rot 180:sc= 0 USER MOD Single : A 538 THR OG1 : rot 88:sc= 0.576 USER MOD Single : A 540 GLN : amide:sc= -0.844 K(o=-0.84,f=-5!) USER MOD Single : A 541 ASN : amide:sc= -0.29 K(o=-0.29,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 344 N GLN A 532 -4.197 -2.126 -0.186 1.00 0.23 N ATOM 345 CA GLN A 532 -3.282 -1.946 -1.305 1.00 0.32 C ATOM 346 C GLN A 532 -2.225 -0.897 -0.967 1.00 0.33 C ATOM 347 O GLN A 532 -1.049 -1.070 -1.271 1.00 0.41 O ATOM 348 CB GLN A 532 -4.046 -1.528 -2.567 1.00 0.40 C ATOM 349 CG GLN A 532 -3.154 -1.262 -3.774 1.00 0.97 C ATOM 350 CD GLN A 532 -2.494 -2.515 -4.325 1.00 1.51 C ATOM 351 OE1 GLN A 532 -2.243 -3.476 -3.602 1.00 2.20 O ATOM 352 NE2 GLN A 532 -2.189 -2.503 -5.612 1.00 2.06 N ATOM 0 HA GLN A 532 -2.787 -2.899 -1.495 1.00 0.32 H new ATOM 0 HB2 GLN A 532 -4.761 -2.310 -2.822 1.00 0.40 H new ATOM 0 HB3 GLN A 532 -4.622 -0.629 -2.349 1.00 0.40 H new ATOM 0 HG2 GLN A 532 -3.749 -0.798 -4.561 1.00 0.97 H new ATOM 0 HG3 GLN A 532 -2.381 -0.546 -3.494 1.00 0.97 H new ATOM 0 HE21 GLN A 532 -2.413 -1.687 -6.182 1.00 2.06 H new ATOM 0 HE22 GLN A 532 -1.730 -3.310 -6.035 1.00 2.06 H new ATOM 361 N THR A 533 -2.648 0.180 -0.319 1.00 0.29 N ATOM 362 CA THR A 533 -1.738 1.262 0.019 1.00 0.36 C ATOM 363 C THR A 533 -0.756 0.840 1.110 1.00 0.35 C ATOM 364 O THR A 533 0.446 1.074 0.990 1.00 0.41 O ATOM 365 CB THR A 533 -2.498 2.524 0.476 1.00 0.41 C ATOM 366 OG1 THR A 533 -3.452 2.908 -0.524 1.00 0.45 O ATOM 367 CG2 THR A 533 -1.534 3.674 0.721 1.00 0.53 C ATOM 0 H THR A 533 -3.612 0.326 -0.019 1.00 0.29 H new ATOM 0 HA THR A 533 -1.183 1.498 -0.889 1.00 0.36 H new ATOM 0 HB THR A 533 -3.015 2.294 1.408 1.00 0.41 H new ATOM 0 HG1 THR A 533 -3.933 3.709 -0.227 1.00 0.45 H new ATOM 0 HG21 THR A 533 -2.091 4.554 1.042 1.00 0.53 H new ATOM 0 HG22 THR A 533 -0.821 3.393 1.496 1.00 0.53 H new ATOM 0 HG23 THR A 533 -0.997 3.901 -0.200 1.00 0.53 H new ATOM 375 N VAL A 534 -1.259 0.193 2.160 1.00 0.29 N ATOM 376 CA VAL A 534 -0.419 -0.159 3.299 1.00 0.32 C ATOM 377 C VAL A 534 0.692 -1.130 2.902 1.00 0.32 C ATOM 378 O VAL A 534 1.829 -0.979 3.345 1.00 0.35 O ATOM 379 CB VAL A 534 -1.233 -0.734 4.484 1.00 0.32 C ATOM 380 CG1 VAL A 534 -2.207 0.309 5.008 1.00 0.36 C ATOM 381 CG2 VAL A 534 -1.976 -1.997 4.091 1.00 0.28 C ATOM 0 H VAL A 534 -2.234 -0.095 2.244 1.00 0.29 H new ATOM 0 HA VAL A 534 0.037 0.773 3.634 1.00 0.32 H new ATOM 0 HB VAL A 534 -0.530 -0.996 5.275 1.00 0.32 H new ATOM 0 HG11 VAL A 534 -2.773 -0.108 5.841 1.00 0.36 H new ATOM 0 HG12 VAL A 534 -1.654 1.185 5.347 1.00 0.36 H new ATOM 0 HG13 VAL A 534 -2.893 0.599 4.212 1.00 0.36 H new ATOM 0 HG21 VAL A 534 -2.536 -2.371 4.948 1.00 0.28 H new ATOM 0 HG22 VAL A 534 -2.665 -1.775 3.276 1.00 0.28 H new ATOM 0 HG23 VAL A 534 -1.261 -2.753 3.766 1.00 0.28 H new ATOM 391 N GLU A 535 0.388 -2.105 2.047 1.00 0.29 N ATOM 392 CA GLU A 535 1.414 -3.027 1.588 1.00 0.32 C ATOM 393 C GLU A 535 2.359 -2.328 0.611 1.00 0.36 C ATOM 394 O GLU A 535 3.562 -2.562 0.626 1.00 0.39 O ATOM 395 CB GLU A 535 0.802 -4.275 0.939 1.00 0.34 C ATOM 396 CG GLU A 535 -0.051 -3.990 -0.285 1.00 0.36 C ATOM 397 CD GLU A 535 -0.176 -5.192 -1.196 1.00 0.54 C ATOM 398 OE1 GLU A 535 -1.062 -6.032 -0.947 1.00 0.81 O ATOM 399 OE2 GLU A 535 0.605 -5.308 -2.161 1.00 0.69 O ATOM 0 H GLU A 535 -0.543 -2.272 1.666 1.00 0.29 H new ATOM 0 HA GLU A 535 1.982 -3.352 2.460 1.00 0.32 H new ATOM 0 HB2 GLU A 535 1.606 -4.954 0.656 1.00 0.34 H new ATOM 0 HB3 GLU A 535 0.192 -4.793 1.679 1.00 0.34 H new ATOM 0 HG2 GLU A 535 -1.045 -3.675 0.034 1.00 0.36 H new ATOM 0 HG3 GLU A 535 0.384 -3.160 -0.842 1.00 0.36 H new ATOM 406 N ARG A 536 1.805 -1.446 -0.214 1.00 0.38 N ATOM 407 CA ARG A 536 2.584 -0.735 -1.221 1.00 0.44 C ATOM 408 C ARG A 536 3.586 0.220 -0.577 1.00 0.46 C ATOM 409 O ARG A 536 4.744 0.273 -0.985 1.00 0.49 O ATOM 410 CB ARG A 536 1.645 -0.001 -2.184 1.00 0.49 C ATOM 411 CG ARG A 536 2.349 0.893 -3.188 1.00 0.59 C ATOM 412 CD ARG A 536 2.249 2.349 -2.776 1.00 0.65 C ATOM 413 NE ARG A 536 0.870 2.826 -2.820 1.00 0.70 N ATOM 414 CZ ARG A 536 0.485 4.049 -2.462 1.00 0.93 C ATOM 415 NH1 ARG A 536 1.374 4.943 -2.044 1.00 1.38 N ATOM 416 NH2 ARG A 536 -0.798 4.372 -2.533 1.00 0.94 N ATOM 0 H ARG A 536 0.814 -1.206 -0.204 1.00 0.38 H new ATOM 0 HA ARG A 536 3.162 -1.462 -1.791 1.00 0.44 H new ATOM 0 HB2 ARG A 536 1.052 -0.738 -2.726 1.00 0.49 H new ATOM 0 HB3 ARG A 536 0.949 0.604 -1.603 1.00 0.49 H new ATOM 0 HG2 ARG A 536 3.397 0.604 -3.267 1.00 0.59 H new ATOM 0 HG3 ARG A 536 1.906 0.758 -4.175 1.00 0.59 H new ATOM 0 HD2 ARG A 536 2.645 2.470 -1.768 1.00 0.65 H new ATOM 0 HD3 ARG A 536 2.867 2.958 -3.436 1.00 0.65 H new ATOM 0 HE ARG A 536 0.153 2.178 -3.147 1.00 0.70 H new ATOM 0 HH11 ARG A 536 2.362 4.695 -1.995 1.00 1.38 H new ATOM 0 HH12 ARG A 536 1.068 5.877 -1.772 1.00 1.38 H new ATOM 0 HH21 ARG A 536 -1.479 3.687 -2.859 1.00 0.94 H new ATOM 0 HH22 ARG A 536 -1.105 5.306 -2.261 1.00 0.94 H new ATOM 430 N VAL A 537 3.150 0.964 0.433 1.00 0.45 N ATOM 431 CA VAL A 537 4.047 1.875 1.139 1.00 0.49 C ATOM 432 C VAL A 537 5.104 1.089 1.903 1.00 0.45 C ATOM 433 O VAL A 537 6.269 1.476 1.943 1.00 0.48 O ATOM 434 CB VAL A 537 3.295 2.820 2.104 1.00 0.51 C ATOM 435 CG1 VAL A 537 2.296 3.658 1.335 1.00 0.55 C ATOM 436 CG2 VAL A 537 2.591 2.051 3.211 1.00 0.47 C ATOM 0 H VAL A 537 2.191 0.956 0.780 1.00 0.45 H new ATOM 0 HA VAL A 537 4.525 2.497 0.383 1.00 0.49 H new ATOM 0 HB VAL A 537 4.032 3.472 2.572 1.00 0.51 H new ATOM 0 HG11 VAL A 537 1.771 4.321 2.023 1.00 0.55 H new ATOM 0 HG12 VAL A 537 2.820 4.253 0.587 1.00 0.55 H new ATOM 0 HG13 VAL A 537 1.577 3.005 0.841 1.00 0.55 H new ATOM 0 HG21 VAL A 537 2.074 2.750 3.868 1.00 0.47 H new ATOM 0 HG22 VAL A 537 1.868 1.363 2.773 1.00 0.47 H new ATOM 0 HG23 VAL A 537 3.325 1.488 3.787 1.00 0.47 H new ATOM 446 N THR A 538 4.690 -0.020 2.500 1.00 0.40 N ATOM 447 CA THR A 538 5.615 -0.907 3.186 1.00 0.38 C ATOM 448 C THR A 538 6.620 -1.512 2.199 1.00 0.36 C ATOM 449 O THR A 538 7.796 -1.661 2.518 1.00 0.34 O ATOM 450 CB THR A 538 4.864 -2.021 3.941 1.00 0.35 C ATOM 451 OG1 THR A 538 4.124 -1.456 5.033 1.00 0.36 O ATOM 452 CG2 THR A 538 5.823 -3.075 4.468 1.00 0.36 C ATOM 0 H THR A 538 3.717 -0.326 2.522 1.00 0.40 H new ATOM 0 HA THR A 538 6.163 -0.314 3.918 1.00 0.38 H new ATOM 0 HB THR A 538 4.180 -2.500 3.240 1.00 0.35 H new ATOM 0 HG1 THR A 538 3.236 -1.184 4.720 1.00 0.36 H new ATOM 0 HG21 THR A 538 5.262 -3.846 4.995 1.00 0.36 H new ATOM 0 HG22 THR A 538 6.363 -3.525 3.635 1.00 0.36 H new ATOM 0 HG23 THR A 538 6.533 -2.611 5.152 1.00 0.36 H new ATOM 460 N LEU A 539 6.159 -1.837 0.994 1.00 0.37 N ATOM 461 CA LEU A 539 7.027 -2.359 -0.047 1.00 0.37 C ATOM 462 C LEU A 539 8.073 -1.306 -0.419 1.00 0.38 C ATOM 463 O LEU A 539 9.254 -1.610 -0.556 1.00 0.35 O ATOM 464 CB LEU A 539 6.160 -2.780 -1.250 1.00 0.42 C ATOM 465 CG LEU A 539 6.878 -3.201 -2.541 1.00 0.47 C ATOM 466 CD1 LEU A 539 7.321 -1.979 -3.326 1.00 0.52 C ATOM 467 CD2 LEU A 539 8.060 -4.112 -2.237 1.00 0.44 C ATOM 0 H LEU A 539 5.181 -1.746 0.717 1.00 0.37 H new ATOM 0 HA LEU A 539 7.568 -3.239 0.301 1.00 0.37 H new ATOM 0 HB2 LEU A 539 5.528 -3.610 -0.933 1.00 0.42 H new ATOM 0 HB3 LEU A 539 5.497 -1.949 -1.492 1.00 0.42 H new ATOM 0 HG LEU A 539 6.174 -3.764 -3.154 1.00 0.47 H new ATOM 0 HD11 LEU A 539 7.828 -2.296 -4.237 1.00 0.52 H new ATOM 0 HD12 LEU A 539 6.450 -1.378 -3.586 1.00 0.52 H new ATOM 0 HD13 LEU A 539 8.004 -1.385 -2.719 1.00 0.52 H new ATOM 0 HD21 LEU A 539 8.550 -4.395 -3.168 1.00 0.44 H new ATOM 0 HD22 LEU A 539 8.770 -3.586 -1.599 1.00 0.44 H new ATOM 0 HD23 LEU A 539 7.707 -5.008 -1.726 1.00 0.44 H new ATOM 479 N GLN A 540 7.626 -0.067 -0.562 1.00 0.43 N ATOM 480 CA GLN A 540 8.527 1.050 -0.830 1.00 0.45 C ATOM 481 C GLN A 540 9.470 1.278 0.346 1.00 0.35 C ATOM 482 O GLN A 540 10.619 1.658 0.161 1.00 0.30 O ATOM 483 CB GLN A 540 7.722 2.315 -1.110 1.00 0.58 C ATOM 484 CG GLN A 540 6.852 2.221 -2.349 1.00 0.69 C ATOM 485 CD GLN A 540 7.647 2.253 -3.643 1.00 0.73 C ATOM 486 OE1 GLN A 540 8.796 1.808 -3.708 1.00 1.05 O ATOM 487 NE2 GLN A 540 7.037 2.792 -4.684 1.00 1.55 N ATOM 0 H GLN A 540 6.642 0.193 -0.497 1.00 0.43 H new ATOM 0 HA GLN A 540 9.126 0.807 -1.708 1.00 0.45 H new ATOM 0 HB2 GLN A 540 7.090 2.531 -0.249 1.00 0.58 H new ATOM 0 HB3 GLN A 540 8.408 3.155 -1.221 1.00 0.58 H new ATOM 0 HG2 GLN A 540 6.273 1.299 -2.309 1.00 0.69 H new ATOM 0 HG3 GLN A 540 6.139 3.046 -2.348 1.00 0.69 H new ATOM 0 HE21 GLN A 540 6.086 3.149 -4.589 1.00 1.55 H new ATOM 0 HE22 GLN A 540 7.517 2.851 -5.582 1.00 1.55 H new ATOM 496 N ASN A 541 8.969 1.046 1.552 1.00 0.37 N ATOM 497 CA ASN A 541 9.785 1.116 2.765 1.00 0.34 C ATOM 498 C ASN A 541 10.866 0.038 2.719 1.00 0.25 C ATOM 499 O ASN A 541 12.035 0.293 3.021 1.00 0.25 O ATOM 500 CB ASN A 541 8.890 0.938 4.000 1.00 0.42 C ATOM 501 CG ASN A 541 9.598 1.205 5.318 1.00 0.49 C ATOM 502 OD1 ASN A 541 10.782 0.914 5.487 1.00 1.08 O ATOM 503 ND2 ASN A 541 8.870 1.778 6.263 1.00 1.21 N ATOM 0 H ASN A 541 7.992 0.805 1.721 1.00 0.37 H new ATOM 0 HA ASN A 541 10.270 2.090 2.826 1.00 0.34 H new ATOM 0 HB2 ASN A 541 8.035 1.608 3.916 1.00 0.42 H new ATOM 0 HB3 ASN A 541 8.498 -0.079 4.009 1.00 0.42 H new ATOM 0 HD21 ASN A 541 9.288 1.993 7.168 1.00 1.21 H new ATOM 0 HD22 ASN A 541 7.891 2.005 6.086 1.00 1.21 H new