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= 0.181 USER MOD Single : A 538 THR OG1 : rot 100:sc= 1.27 USER MOD Single : A 540 GLN : amide:sc= -2.39! K(o=-2.4!,f=-0.0087) USER MOD Single : A 541 ASN : amide:sc= -0.335 K(o=-0.34,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 344 N GLN A 532 -4.296 -2.210 0.185 1.00 0.23 N ATOM 345 CA GLN A 532 -3.458 -2.307 -0.999 1.00 0.32 C ATOM 346 C GLN A 532 -2.328 -1.282 -0.944 1.00 0.33 C ATOM 347 O GLN A 532 -1.191 -1.573 -1.302 1.00 0.41 O ATOM 348 CB GLN A 532 -4.298 -2.099 -2.259 1.00 0.40 C ATOM 349 CG GLN A 532 -3.482 -2.048 -3.537 1.00 0.97 C ATOM 350 CD GLN A 532 -4.348 -2.015 -4.774 1.00 1.51 C ATOM 351 OE1 GLN A 532 -4.740 -0.949 -5.249 1.00 2.20 O ATOM 352 NE2 GLN A 532 -4.654 -3.186 -5.306 1.00 2.06 N ATOM 0 HA GLN A 532 -3.018 -3.304 -1.029 1.00 0.32 H new ATOM 0 HB2 GLN A 532 -5.027 -2.906 -2.336 1.00 0.40 H new ATOM 0 HB3 GLN A 532 -4.860 -1.170 -2.161 1.00 0.40 H new ATOM 0 HG2 GLN A 532 -2.843 -1.165 -3.521 1.00 0.97 H new ATOM 0 HG3 GLN A 532 -2.825 -2.917 -3.580 1.00 0.97 H new ATOM 0 HE21 GLN A 532 -4.308 -4.046 -4.880 1.00 2.06 H new ATOM 0 HE22 GLN A 532 -5.236 -3.230 -6.142 1.00 2.06 H new ATOM 361 N THR A 533 -2.643 -0.086 -0.480 1.00 0.29 N ATOM 362 CA THR A 533 -1.656 0.973 -0.408 1.00 0.36 C ATOM 363 C THR A 533 -0.658 0.734 0.722 1.00 0.35 C ATOM 364 O THR A 533 0.531 0.980 0.548 1.00 0.41 O ATOM 365 CB THR A 533 -2.320 2.350 -0.244 1.00 0.41 C ATOM 366 OG1 THR A 533 -3.252 2.562 -1.311 1.00 0.45 O ATOM 367 CG2 THR A 533 -1.276 3.449 -0.265 1.00 0.53 C ATOM 0 H THR A 533 -3.572 0.175 -0.149 1.00 0.29 H new ATOM 0 HA THR A 533 -1.112 0.963 -1.353 1.00 0.36 H new ATOM 0 HB THR A 533 -2.840 2.375 0.714 1.00 0.41 H new ATOM 0 HG1 THR A 533 -3.676 3.439 -1.205 1.00 0.45 H new ATOM 0 HG21 THR A 533 -1.764 4.417 -0.148 1.00 0.53 H new ATOM 0 HG22 THR A 533 -0.571 3.297 0.552 1.00 0.53 H new ATOM 0 HG23 THR A 533 -0.741 3.425 -1.215 1.00 0.53 H new ATOM 375 N VAL A 534 -1.122 0.233 1.866 1.00 0.29 N ATOM 376 CA VAL A 534 -0.223 -0.014 2.988 1.00 0.32 C ATOM 377 C VAL A 534 0.809 -1.090 2.645 1.00 0.32 C ATOM 378 O VAL A 534 1.970 -0.971 3.022 1.00 0.35 O ATOM 379 CB VAL A 534 -0.959 -0.380 4.302 1.00 0.32 C ATOM 380 CG1 VAL A 534 -1.817 0.781 4.778 1.00 0.36 C ATOM 381 CG2 VAL A 534 -1.798 -1.633 4.144 1.00 0.28 C ATOM 0 H VAL A 534 -2.099 -0.006 2.038 1.00 0.29 H new ATOM 0 HA VAL A 534 0.289 0.932 3.167 1.00 0.32 H new ATOM 0 HB VAL A 534 -0.200 -0.585 5.057 1.00 0.32 H new ATOM 0 HG11 VAL A 534 -2.325 0.503 5.702 1.00 0.36 H new ATOM 0 HG12 VAL A 534 -1.185 1.650 4.959 1.00 0.36 H new ATOM 0 HG13 VAL A 534 -2.557 1.023 4.015 1.00 0.36 H new ATOM 0 HG21 VAL A 534 -2.298 -1.857 5.086 1.00 0.28 H new ATOM 0 HG22 VAL A 534 -2.544 -1.475 3.365 1.00 0.28 H new ATOM 0 HG23 VAL A 534 -1.155 -2.469 3.867 1.00 0.28 H new ATOM 391 N GLU A 535 0.402 -2.132 1.928 1.00 0.29 N ATOM 392 CA GLU A 535 1.354 -3.145 1.490 1.00 0.32 C ATOM 393 C GLU A 535 2.261 -2.580 0.394 1.00 0.36 C ATOM 394 O GLU A 535 3.431 -2.950 0.281 1.00 0.39 O ATOM 395 CB GLU A 535 0.626 -4.414 1.019 1.00 0.34 C ATOM 396 CG GLU A 535 -0.228 -4.244 -0.231 1.00 0.36 C ATOM 397 CD GLU A 535 0.420 -4.834 -1.471 1.00 0.54 C ATOM 398 OE1 GLU A 535 0.362 -6.069 -1.641 1.00 0.81 O ATOM 399 OE2 GLU A 535 0.989 -4.073 -2.282 1.00 0.69 O ATOM 0 H GLU A 535 -0.563 -2.296 1.642 1.00 0.29 H new ATOM 0 HA GLU A 535 1.981 -3.425 2.337 1.00 0.32 H new ATOM 0 HB2 GLU A 535 1.367 -5.190 0.831 1.00 0.34 H new ATOM 0 HB3 GLU A 535 -0.010 -4.771 1.829 1.00 0.34 H new ATOM 0 HG2 GLU A 535 -1.196 -4.719 -0.072 1.00 0.36 H new ATOM 0 HG3 GLU A 535 -0.417 -3.183 -0.395 1.00 0.36 H new ATOM 406 N ARG A 536 1.706 -1.669 -0.397 1.00 0.38 N ATOM 407 CA ARG A 536 2.438 -1.019 -1.477 1.00 0.44 C ATOM 408 C ARG A 536 3.499 -0.060 -0.928 1.00 0.46 C ATOM 409 O ARG A 536 4.643 -0.063 -1.388 1.00 0.49 O ATOM 410 CB ARG A 536 1.440 -0.305 -2.396 1.00 0.49 C ATOM 411 CG ARG A 536 2.067 0.470 -3.538 1.00 0.59 C ATOM 412 CD ARG A 536 2.043 1.961 -3.259 1.00 0.65 C ATOM 413 NE ARG A 536 0.679 2.448 -3.013 1.00 0.70 N ATOM 414 CZ ARG A 536 -0.198 2.758 -3.977 1.00 0.93 C ATOM 415 NH1 ARG A 536 0.151 2.674 -5.255 1.00 1.38 N ATOM 416 NH2 ARG A 536 -1.430 3.147 -3.663 1.00 0.94 N ATOM 0 H ARG A 536 0.738 -1.361 -0.308 1.00 0.38 H new ATOM 0 HA ARG A 536 2.973 -1.770 -2.058 1.00 0.44 H new ATOM 0 HB2 ARG A 536 0.756 -1.045 -2.811 1.00 0.49 H new ATOM 0 HB3 ARG A 536 0.842 0.381 -1.796 1.00 0.49 H new ATOM 0 HG2 ARG A 536 3.095 0.140 -3.685 1.00 0.59 H new ATOM 0 HG3 ARG A 536 1.530 0.260 -4.463 1.00 0.59 H new ATOM 0 HD2 ARG A 536 2.668 2.179 -2.393 1.00 0.65 H new ATOM 0 HD3 ARG A 536 2.473 2.496 -4.106 1.00 0.65 H new ATOM 0 HE ARG A 536 0.380 2.557 -2.044 1.00 0.70 H new ATOM 0 HH11 ARG A 536 1.092 2.372 -5.508 1.00 1.38 H new ATOM 0 HH12 ARG A 536 -0.522 2.912 -5.984 1.00 1.38 H new ATOM 0 HH21 ARG A 536 -1.711 3.210 -2.685 1.00 0.94 H new ATOM 0 HH22 ARG A 536 -2.094 3.382 -4.401 1.00 0.94 H new ATOM 430 N VAL A 537 3.132 0.746 0.065 1.00 0.45 N ATOM 431 CA VAL A 537 4.089 1.643 0.707 1.00 0.49 C ATOM 432 C VAL A 537 5.137 0.837 1.455 1.00 0.45 C ATOM 433 O VAL A 537 6.312 1.178 1.451 1.00 0.48 O ATOM 434 CB VAL A 537 3.421 2.654 1.671 1.00 0.51 C ATOM 435 CG1 VAL A 537 2.409 3.496 0.922 1.00 0.55 C ATOM 436 CG2 VAL A 537 2.760 1.955 2.849 1.00 0.47 C ATOM 0 H VAL A 537 2.185 0.797 0.441 1.00 0.45 H new ATOM 0 HA VAL A 537 4.557 2.223 -0.089 1.00 0.49 H new ATOM 0 HB VAL A 537 4.202 3.302 2.070 1.00 0.51 H new ATOM 0 HG11 VAL A 537 1.945 4.204 1.609 1.00 0.55 H new ATOM 0 HG12 VAL A 537 2.910 4.042 0.123 1.00 0.55 H new ATOM 0 HG13 VAL A 537 1.643 2.849 0.495 1.00 0.55 H new ATOM 0 HG21 VAL A 537 2.302 2.698 3.503 1.00 0.47 H new ATOM 0 HG22 VAL A 537 1.993 1.272 2.483 1.00 0.47 H new ATOM 0 HG23 VAL A 537 3.510 1.394 3.406 1.00 0.47 H new ATOM 446 N THR A 538 4.695 -0.240 2.089 1.00 0.40 N ATOM 447 CA THR A 538 5.589 -1.161 2.766 1.00 0.38 C ATOM 448 C THR A 538 6.612 -1.745 1.786 1.00 0.36 C ATOM 449 O THR A 538 7.773 -1.937 2.136 1.00 0.34 O ATOM 450 CB THR A 538 4.796 -2.288 3.453 1.00 0.35 C ATOM 451 OG1 THR A 538 3.997 -1.746 4.511 1.00 0.36 O ATOM 452 CG2 THR A 538 5.713 -3.365 4.003 1.00 0.36 C ATOM 0 H THR A 538 3.710 -0.497 2.147 1.00 0.40 H new ATOM 0 HA THR A 538 6.128 -0.605 3.533 1.00 0.38 H new ATOM 0 HB THR A 538 4.153 -2.747 2.702 1.00 0.35 H new ATOM 0 HG1 THR A 538 3.073 -1.641 4.202 1.00 0.36 H new ATOM 0 HG21 THR A 538 5.116 -4.142 4.480 1.00 0.36 H new ATOM 0 HG22 THR A 538 6.292 -3.801 3.189 1.00 0.36 H new ATOM 0 HG23 THR A 538 6.390 -2.927 4.736 1.00 0.36 H new ATOM 460 N LEU A 539 6.181 -2.010 0.556 1.00 0.37 N ATOM 461 CA LEU A 539 7.074 -2.501 -0.477 1.00 0.37 C ATOM 462 C LEU A 539 8.109 -1.423 -0.813 1.00 0.38 C ATOM 463 O LEU A 539 9.300 -1.704 -0.946 1.00 0.35 O ATOM 464 CB LEU A 539 6.230 -2.913 -1.697 1.00 0.42 C ATOM 465 CG LEU A 539 6.973 -3.334 -2.970 1.00 0.47 C ATOM 466 CD1 LEU A 539 7.402 -2.112 -3.758 1.00 0.52 C ATOM 467 CD2 LEU A 539 8.171 -4.210 -2.639 1.00 0.44 C ATOM 0 H LEU A 539 5.214 -1.891 0.254 1.00 0.37 H new ATOM 0 HA LEU A 539 7.626 -3.377 -0.138 1.00 0.37 H new ATOM 0 HB2 LEU A 539 5.587 -3.740 -1.396 1.00 0.42 H new ATOM 0 HB3 LEU A 539 5.578 -2.077 -1.951 1.00 0.42 H new ATOM 0 HG LEU A 539 6.291 -3.921 -3.585 1.00 0.47 H new ATOM 0 HD11 LEU A 539 7.928 -2.427 -4.659 1.00 0.52 H new ATOM 0 HD12 LEU A 539 6.523 -1.531 -4.036 1.00 0.52 H new ATOM 0 HD13 LEU A 539 8.064 -1.499 -3.147 1.00 0.52 H new ATOM 0 HD21 LEU A 539 8.680 -4.494 -3.560 1.00 0.44 H new ATOM 0 HD22 LEU A 539 8.860 -3.658 -2.000 1.00 0.44 H new ATOM 0 HD23 LEU A 539 7.833 -5.107 -2.120 1.00 0.44 H new ATOM 479 N GLN A 540 7.646 -0.185 -0.933 1.00 0.43 N ATOM 480 CA GLN A 540 8.540 0.953 -1.133 1.00 0.45 C ATOM 481 C GLN A 540 9.425 1.159 0.095 1.00 0.35 C ATOM 482 O GLN A 540 10.544 1.642 -0.010 1.00 0.30 O ATOM 483 CB GLN A 540 7.733 2.220 -1.425 1.00 0.58 C ATOM 484 CG GLN A 540 6.890 2.122 -2.685 1.00 0.69 C ATOM 485 CD GLN A 540 7.725 2.122 -3.954 1.00 0.73 C ATOM 486 OE1 GLN A 540 8.019 3.174 -4.521 1.00 1.05 O ATOM 487 NE2 GLN A 540 8.115 0.942 -4.411 1.00 1.55 N ATOM 0 H GLN A 540 6.656 0.059 -0.896 1.00 0.43 H new ATOM 0 HA GLN A 540 9.180 0.743 -1.990 1.00 0.45 H new ATOM 0 HB2 GLN A 540 7.082 2.431 -0.577 1.00 0.58 H new ATOM 0 HB3 GLN A 540 8.417 3.064 -1.519 1.00 0.58 H new ATOM 0 HG2 GLN A 540 6.294 1.210 -2.648 1.00 0.69 H new ATOM 0 HG3 GLN A 540 6.192 2.958 -2.715 1.00 0.69 H new ATOM 0 HE21 GLN A 540 7.852 0.091 -3.914 1.00 1.55 H new ATOM 0 HE22 GLN A 540 8.678 0.884 -5.260 1.00 1.55 H new ATOM 496 N ASN A 541 8.909 0.786 1.258 1.00 0.37 N ATOM 497 CA ASN A 541 9.679 0.825 2.499 1.00 0.34 C ATOM 498 C ASN A 541 10.777 -0.236 2.454 1.00 0.25 C ATOM 499 O ASN A 541 11.903 0.005 2.880 1.00 0.25 O ATOM 500 CB ASN A 541 8.750 0.611 3.702 1.00 0.42 C ATOM 501 CG ASN A 541 9.423 0.828 5.052 1.00 0.49 C ATOM 502 OD1 ASN A 541 10.594 0.507 5.253 1.00 1.08 O ATOM 503 ND2 ASN A 541 8.679 1.393 5.990 1.00 1.21 N ATOM 0 H ASN A 541 7.953 0.450 1.371 1.00 0.37 H new ATOM 0 HA ASN A 541 10.149 1.803 2.607 1.00 0.34 H new ATOM 0 HB2 ASN A 541 7.901 1.290 3.618 1.00 0.42 H new ATOM 0 HB3 ASN A 541 8.352 -0.403 3.665 1.00 0.42 H new ATOM 0 HD21 ASN A 541 9.073 1.575 6.913 1.00 1.21 H new ATOM 0 HD22 ASN A 541 7.712 1.647 5.790 1.00 1.21 H new