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 90:sc= 1.23 USER MOD Single : A 540 GLN : amide:sc= -1.54 K(o=-1.5,f=-0.038) USER MOD Single : A 541 ASN : amide:sc= -0.011 K(o=-0.011,f=-1) USER MOD ----------------------------------------------------------------- ATOM 344 N GLN A 532 -4.216 -2.033 -0.200 1.00 0.23 N ATOM 345 CA GLN A 532 -3.299 -1.971 -1.331 1.00 0.32 C ATOM 346 C GLN A 532 -2.201 -0.945 -1.062 1.00 0.33 C ATOM 347 O GLN A 532 -1.039 -1.144 -1.423 1.00 0.41 O ATOM 348 CB GLN A 532 -4.052 -1.609 -2.611 1.00 0.40 C ATOM 349 CG GLN A 532 -3.166 -1.559 -3.844 1.00 0.97 C ATOM 350 CD GLN A 532 -3.927 -1.173 -5.095 1.00 1.51 C ATOM 351 OE1 GLN A 532 -4.031 0.005 -5.436 1.00 2.20 O ATOM 352 NE2 GLN A 532 -4.472 -2.163 -5.781 1.00 2.06 N ATOM 0 HA GLN A 532 -2.843 -2.952 -1.461 1.00 0.32 H new ATOM 0 HB2 GLN A 532 -4.846 -2.338 -2.774 1.00 0.40 H new ATOM 0 HB3 GLN A 532 -4.531 -0.639 -2.479 1.00 0.40 H new ATOM 0 HG2 GLN A 532 -2.360 -0.844 -3.679 1.00 0.97 H new ATOM 0 HG3 GLN A 532 -2.702 -2.534 -3.992 1.00 0.97 H new ATOM 0 HE21 GLN A 532 -4.361 -3.126 -5.463 1.00 2.06 H new ATOM 0 HE22 GLN A 532 -5.003 -1.964 -6.629 1.00 2.06 H new ATOM 361 N THR A 533 -2.578 0.145 -0.412 1.00 0.29 N ATOM 362 CA THR A 533 -1.638 1.207 -0.090 1.00 0.36 C ATOM 363 C THR A 533 -0.657 0.763 0.992 1.00 0.35 C ATOM 364 O THR A 533 0.548 0.945 0.843 1.00 0.41 O ATOM 365 CB THR A 533 -2.375 2.484 0.364 1.00 0.41 C ATOM 366 OG1 THR A 533 -3.375 2.841 -0.601 1.00 0.45 O ATOM 367 CG2 THR A 533 -1.402 3.640 0.524 1.00 0.53 C ATOM 0 H THR A 533 -3.532 0.318 -0.096 1.00 0.29 H new ATOM 0 HA THR A 533 -1.079 1.432 -0.998 1.00 0.36 H new ATOM 0 HB THR A 533 -2.845 2.281 1.326 1.00 0.41 H new ATOM 0 HG1 THR A 533 -3.840 3.651 -0.306 1.00 0.45 H new ATOM 0 HG21 THR A 533 -1.944 4.530 0.845 1.00 0.53 H new ATOM 0 HG22 THR A 533 -0.651 3.383 1.272 1.00 0.53 H new ATOM 0 HG23 THR A 533 -0.912 3.838 -0.429 1.00 0.53 H new ATOM 375 N VAL A 534 -1.160 0.155 2.065 1.00 0.29 N ATOM 376 CA VAL A 534 -0.303 -0.241 3.178 1.00 0.32 C ATOM 377 C VAL A 534 0.731 -1.287 2.753 1.00 0.32 C ATOM 378 O VAL A 534 1.883 -1.225 3.175 1.00 0.35 O ATOM 379 CB VAL A 534 -1.102 -0.750 4.402 1.00 0.32 C ATOM 380 CG1 VAL A 534 -1.947 0.368 4.991 1.00 0.36 C ATOM 381 CG2 VAL A 534 -1.976 -1.941 4.048 1.00 0.28 C ATOM 0 H VAL A 534 -2.147 -0.072 2.186 1.00 0.29 H new ATOM 0 HA VAL A 534 0.221 0.665 3.483 1.00 0.32 H new ATOM 0 HB VAL A 534 -0.380 -1.079 5.149 1.00 0.32 H new ATOM 0 HG11 VAL A 534 -2.501 -0.009 5.850 1.00 0.36 H new ATOM 0 HG12 VAL A 534 -1.299 1.186 5.307 1.00 0.36 H new ATOM 0 HG13 VAL A 534 -2.647 0.730 4.238 1.00 0.36 H new ATOM 0 HG21 VAL A 534 -2.521 -2.269 4.934 1.00 0.28 H new ATOM 0 HG22 VAL A 534 -2.685 -1.654 3.272 1.00 0.28 H new ATOM 0 HG23 VAL A 534 -1.350 -2.756 3.685 1.00 0.28 H new ATOM 391 N GLU A 535 0.336 -2.233 1.908 1.00 0.29 N ATOM 392 CA GLU A 535 1.275 -3.228 1.408 1.00 0.32 C ATOM 393 C GLU A 535 2.267 -2.587 0.443 1.00 0.36 C ATOM 394 O GLU A 535 3.436 -2.968 0.394 1.00 0.39 O ATOM 395 CB GLU A 535 0.534 -4.383 0.725 1.00 0.34 C ATOM 396 CG GLU A 535 -0.302 -3.945 -0.465 1.00 0.36 C ATOM 397 CD GLU A 535 -1.020 -5.087 -1.156 1.00 0.54 C ATOM 398 OE1 GLU A 535 -2.009 -5.598 -0.592 1.00 0.81 O ATOM 399 OE2 GLU A 535 -0.579 -5.503 -2.247 1.00 0.69 O ATOM 0 H GLU A 535 -0.617 -2.331 1.559 1.00 0.29 H new ATOM 0 HA GLU A 535 1.827 -3.632 2.257 1.00 0.32 H new ATOM 0 HB2 GLU A 535 1.260 -5.126 0.395 1.00 0.34 H new ATOM 0 HB3 GLU A 535 -0.113 -4.871 1.454 1.00 0.34 H new ATOM 0 HG2 GLU A 535 -1.038 -3.213 -0.132 1.00 0.36 H new ATOM 0 HG3 GLU A 535 0.343 -3.443 -1.186 1.00 0.36 H new ATOM 406 N ARG A 536 1.799 -1.599 -0.308 1.00 0.38 N ATOM 407 CA ARG A 536 2.651 -0.898 -1.259 1.00 0.44 C ATOM 408 C ARG A 536 3.657 -0.002 -0.540 1.00 0.46 C ATOM 409 O ARG A 536 4.844 -0.019 -0.862 1.00 0.49 O ATOM 410 CB ARG A 536 1.788 -0.099 -2.244 1.00 0.49 C ATOM 411 CG ARG A 536 2.578 0.798 -3.184 1.00 0.59 C ATOM 412 CD ARG A 536 2.620 2.229 -2.678 1.00 0.65 C ATOM 413 NE ARG A 536 1.324 2.885 -2.804 1.00 0.70 N ATOM 414 CZ ARG A 536 1.112 4.166 -2.522 1.00 0.93 C ATOM 415 NH1 ARG A 536 2.117 4.940 -2.121 1.00 1.38 N ATOM 416 NH2 ARG A 536 -0.108 4.673 -2.648 1.00 0.94 N ATOM 0 H ARG A 536 0.836 -1.265 -0.277 1.00 0.38 H new ATOM 0 HA ARG A 536 3.224 -1.633 -1.824 1.00 0.44 H new ATOM 0 HB2 ARG A 536 1.196 -0.795 -2.838 1.00 0.49 H new ATOM 0 HB3 ARG A 536 1.087 0.515 -1.679 1.00 0.49 H new ATOM 0 HG2 ARG A 536 3.594 0.416 -3.286 1.00 0.59 H new ATOM 0 HG3 ARG A 536 2.128 0.774 -4.176 1.00 0.59 H new ATOM 0 HD2 ARG A 536 2.931 2.236 -1.633 1.00 0.65 H new ATOM 0 HD3 ARG A 536 3.368 2.791 -3.238 1.00 0.65 H new ATOM 0 HE ARG A 536 0.533 2.328 -3.128 1.00 0.70 H new ATOM 0 HH11 ARG A 536 3.055 4.551 -2.029 1.00 1.38 H new ATOM 0 HH12 ARG A 536 1.949 5.923 -1.906 1.00 1.38 H new ATOM 0 HH21 ARG A 536 -0.877 4.080 -2.960 1.00 0.94 H new ATOM 0 HH22 ARG A 536 -0.277 5.656 -2.433 1.00 0.94 H new ATOM 430 N VAL A 537 3.192 0.761 0.444 1.00 0.45 N ATOM 431 CA VAL A 537 4.081 1.644 1.196 1.00 0.49 C ATOM 432 C VAL A 537 5.104 0.820 1.961 1.00 0.45 C ATOM 433 O VAL A 537 6.269 1.189 2.050 1.00 0.48 O ATOM 434 CB VAL A 537 3.330 2.584 2.172 1.00 0.51 C ATOM 435 CG1 VAL A 537 2.353 3.460 1.412 1.00 0.55 C ATOM 436 CG2 VAL A 537 2.608 1.803 3.261 1.00 0.47 C ATOM 0 H VAL A 537 2.216 0.787 0.738 1.00 0.45 H new ATOM 0 HA VAL A 537 4.578 2.282 0.465 1.00 0.49 H new ATOM 0 HB VAL A 537 4.071 3.218 2.658 1.00 0.51 H new ATOM 0 HG11 VAL A 537 1.832 4.115 2.110 1.00 0.55 H new ATOM 0 HG12 VAL A 537 2.895 4.063 0.684 1.00 0.55 H new ATOM 0 HG13 VAL A 537 1.628 2.832 0.894 1.00 0.55 H new ATOM 0 HG21 VAL A 537 2.093 2.497 3.926 1.00 0.47 H new ATOM 0 HG22 VAL A 537 1.881 1.130 2.805 1.00 0.47 H new ATOM 0 HG23 VAL A 537 3.332 1.222 3.833 1.00 0.47 H new ATOM 446 N THR A 538 4.649 -0.300 2.504 1.00 0.40 N ATOM 447 CA THR A 538 5.519 -1.232 3.199 1.00 0.38 C ATOM 448 C THR A 538 6.600 -1.773 2.258 1.00 0.36 C ATOM 449 O THR A 538 7.772 -1.857 2.626 1.00 0.34 O ATOM 450 CB THR A 538 4.699 -2.396 3.785 1.00 0.35 C ATOM 451 OG1 THR A 538 3.828 -1.913 4.816 1.00 0.36 O ATOM 452 CG2 THR A 538 5.603 -3.479 4.339 1.00 0.36 C ATOM 0 H THR A 538 3.670 -0.586 2.474 1.00 0.40 H new ATOM 0 HA THR A 538 6.007 -0.697 4.014 1.00 0.38 H new ATOM 0 HB THR A 538 4.103 -2.828 2.981 1.00 0.35 H new ATOM 0 HG1 THR A 538 2.971 -1.646 4.422 1.00 0.36 H new ATOM 0 HG21 THR A 538 4.995 -4.287 4.746 1.00 0.36 H new ATOM 0 HG22 THR A 538 6.237 -3.867 3.542 1.00 0.36 H new ATOM 0 HG23 THR A 538 6.228 -3.062 5.129 1.00 0.36 H new ATOM 460 N LEU A 539 6.205 -2.106 1.032 1.00 0.37 N ATOM 461 CA LEU A 539 7.134 -2.604 0.039 1.00 0.37 C ATOM 462 C LEU A 539 8.121 -1.501 -0.334 1.00 0.38 C ATOM 463 O LEU A 539 9.323 -1.735 -0.421 1.00 0.35 O ATOM 464 CB LEU A 539 6.341 -3.117 -1.177 1.00 0.42 C ATOM 465 CG LEU A 539 7.145 -3.585 -2.396 1.00 0.47 C ATOM 466 CD1 LEU A 539 7.562 -2.395 -3.234 1.00 0.52 C ATOM 467 CD2 LEU A 539 8.365 -4.395 -1.976 1.00 0.44 C ATOM 0 H LEU A 539 5.240 -2.037 0.708 1.00 0.37 H new ATOM 0 HA LEU A 539 7.714 -3.438 0.435 1.00 0.37 H new ATOM 0 HB2 LEU A 539 5.716 -3.947 -0.846 1.00 0.42 H new ATOM 0 HB3 LEU A 539 5.669 -2.322 -1.501 1.00 0.42 H new ATOM 0 HG LEU A 539 6.506 -4.233 -2.995 1.00 0.47 H new ATOM 0 HD11 LEU A 539 8.132 -2.739 -4.097 1.00 0.52 H new ATOM 0 HD12 LEU A 539 6.675 -1.861 -3.575 1.00 0.52 H new ATOM 0 HD13 LEU A 539 8.180 -1.726 -2.634 1.00 0.52 H new ATOM 0 HD21 LEU A 539 8.914 -4.712 -2.863 1.00 0.44 H new ATOM 0 HD22 LEU A 539 9.012 -3.781 -1.349 1.00 0.44 H new ATOM 0 HD23 LEU A 539 8.044 -5.273 -1.415 1.00 0.44 H new ATOM 479 N GLN A 540 7.603 -0.296 -0.537 1.00 0.43 N ATOM 480 CA GLN A 540 8.447 0.862 -0.812 1.00 0.45 C ATOM 481 C GLN A 540 9.380 1.139 0.362 1.00 0.35 C ATOM 482 O GLN A 540 10.503 1.586 0.179 1.00 0.30 O ATOM 483 CB GLN A 540 7.597 2.096 -1.089 1.00 0.58 C ATOM 484 CG GLN A 540 6.724 1.971 -2.322 1.00 0.69 C ATOM 485 CD GLN A 540 7.525 1.937 -3.609 1.00 0.73 C ATOM 486 OE1 GLN A 540 7.824 2.978 -4.191 1.00 1.05 O ATOM 487 NE2 GLN A 540 7.861 0.746 -4.070 1.00 1.55 N ATOM 0 H GLN A 540 6.603 -0.094 -0.517 1.00 0.43 H new ATOM 0 HA GLN A 540 9.044 0.637 -1.696 1.00 0.45 H new ATOM 0 HB2 GLN A 540 6.963 2.291 -0.224 1.00 0.58 H new ATOM 0 HB3 GLN A 540 8.252 2.959 -1.205 1.00 0.58 H new ATOM 0 HG2 GLN A 540 6.126 1.063 -2.248 1.00 0.69 H new ATOM 0 HG3 GLN A 540 6.028 2.809 -2.355 1.00 0.69 H new ATOM 0 HE21 GLN A 540 7.593 -0.094 -3.557 1.00 1.55 H new ATOM 0 HE22 GLN A 540 8.388 0.666 -4.940 1.00 1.55 H new ATOM 496 N ASN A 541 8.896 0.869 1.566 1.00 0.37 N ATOM 497 CA ASN A 541 9.692 1.033 2.780 1.00 0.34 C ATOM 498 C ASN A 541 10.851 0.046 2.779 1.00 0.25 C ATOM 499 O ASN A 541 11.982 0.391 3.127 1.00 0.25 O ATOM 500 CB ASN A 541 8.817 0.804 4.018 1.00 0.42 C ATOM 501 CG ASN A 541 9.485 1.254 5.302 1.00 0.49 C ATOM 502 OD1 ASN A 541 10.306 2.171 5.304 1.00 1.08 O ATOM 503 ND2 ASN A 541 9.127 0.621 6.406 1.00 1.21 N ATOM 0 H ASN A 541 7.948 0.532 1.731 1.00 0.37 H new ATOM 0 HA ASN A 541 10.087 2.048 2.807 1.00 0.34 H new ATOM 0 HB2 ASN A 541 7.876 1.340 3.896 1.00 0.42 H new ATOM 0 HB3 ASN A 541 8.572 -0.256 4.093 1.00 0.42 H new ATOM 0 HD21 ASN A 541 9.535 0.888 7.302 1.00 1.21 H new ATOM 0 HD22 ASN A 541 8.443 -0.134 6.362 1.00 1.21 H new