USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 101 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 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= -0.102 USER MOD ----------------------------------------------------------------- ATOM 323 N ALA A 22 2.088 2.924 4.984 1.00 0.00 N ATOM 324 CA ALA A 22 3.041 2.403 4.008 1.00 0.00 C ATOM 325 C ALA A 22 3.657 3.522 3.199 1.00 0.00 C ATOM 326 O ALA A 22 4.016 3.351 2.023 1.00 0.00 O ATOM 327 CB ALA A 22 2.300 1.376 3.132 1.00 0.00 C ATOM 0 HA ALA A 22 3.875 1.910 4.508 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.987 0.967 2.391 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.921 0.569 3.759 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.467 1.864 2.625 1.00 0.00 H new ATOM 333 N ARG A 23 3.766 4.698 3.786 1.00 0.00 N ATOM 334 CA ARG A 23 4.452 5.838 3.179 1.00 0.00 C ATOM 335 C ARG A 23 5.665 6.261 3.973 1.00 0.00 C ATOM 336 O ARG A 23 6.510 7.033 3.488 1.00 0.00 O ATOM 337 CB ARG A 23 3.439 7.011 3.046 1.00 0.00 C ATOM 338 CG ARG A 23 3.650 7.909 1.799 1.00 0.00 C ATOM 339 CD ARG A 23 2.596 7.652 0.712 1.00 0.00 C ATOM 340 NE ARG A 23 2.944 8.481 -0.471 1.00 0.00 N ATOM 341 CZ ARG A 23 2.415 9.665 -0.758 1.00 0.00 C ATOM 342 NH1 ARG A 23 1.518 10.267 -0.035 1.00 0.00 N ATOM 343 NH2 ARG A 23 2.825 10.257 -1.827 1.00 0.00 N ATOM 0 H ARG A 23 3.379 4.898 4.708 1.00 0.00 H new ATOM 0 HA ARG A 23 4.817 5.545 2.195 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.430 6.600 3.015 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.503 7.632 3.940 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.613 8.957 2.098 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.644 7.730 1.388 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.575 6.596 0.444 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.602 7.908 1.077 1.00 0.00 H new ATOM 0 HE ARG A 23 3.645 8.112 -1.114 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.173 9.829 0.819 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.159 11.178 -0.322 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.530 9.815 -2.416 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.444 11.168 -2.084 1.00 0.00 H new ATOM 357 N GLU A 24 5.765 5.817 5.211 1.00 0.00 N ATOM 358 CA GLU A 24 6.984 6.003 6.000 1.00 0.00 C ATOM 359 C GLU A 24 7.850 4.766 5.915 1.00 0.00 C ATOM 360 O GLU A 24 9.085 4.828 5.951 1.00 0.00 O ATOM 361 CB GLU A 24 6.600 6.342 7.467 1.00 0.00 C ATOM 362 CG GLU A 24 5.479 7.415 7.674 1.00 0.00 C ATOM 363 CD GLU A 24 4.637 7.359 8.950 1.00 0.00 C ATOM 364 OE1 GLU A 24 5.111 7.113 10.051 1.00 0.00 O ATOM 365 OE2 GLU A 24 3.314 7.610 8.746 1.00 0.00 O ATOM 0 H GLU A 24 5.019 5.323 5.700 1.00 0.00 H new ATOM 0 HA GLU A 24 7.564 6.835 5.601 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.283 5.421 7.957 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.497 6.685 7.982 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.949 8.397 7.631 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.798 7.350 6.825 1.00 0.00 H new ATOM 372 N LEU A 25 7.205 3.617 5.828 1.00 0.00 N ATOM 373 CA LEU A 25 7.907 2.370 5.507 1.00 0.00 C ATOM 374 C LEU A 25 8.460 2.501 4.100 1.00 0.00 C ATOM 375 O LEU A 25 9.526 1.993 3.739 1.00 0.00 O ATOM 376 CB LEU A 25 7.009 1.112 5.642 1.00 0.00 C ATOM 377 CG LEU A 25 7.026 0.087 4.473 1.00 0.00 C ATOM 378 CD1 LEU A 25 6.659 -1.310 4.991 1.00 0.00 C ATOM 379 CD2 LEU A 25 6.081 0.480 3.326 1.00 0.00 C ATOM 0 H LEU A 25 6.201 3.513 5.973 1.00 0.00 H new ATOM 0 HA LEU A 25 8.711 2.224 6.228 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.299 0.588 6.553 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.981 1.446 5.781 1.00 0.00 H new ATOM 0 HG LEU A 25 8.039 0.082 4.071 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.674 -2.020 4.164 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.380 -1.619 5.748 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.662 -1.285 5.430 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.134 -0.271 2.538 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.059 0.541 3.701 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.379 1.449 2.925 1.00 0.00 H new ATOM 391 N ILE A 26 7.726 3.234 3.292 1.00 0.00 N ATOM 392 CA ILE A 26 8.212 3.767 2.018 1.00 0.00 C ATOM 393 C ILE A 26 8.960 5.049 2.355 1.00 0.00 C ATOM 394 O ILE A 26 8.782 5.687 3.417 1.00 0.00 O ATOM 395 CB ILE A 26 7.035 3.970 0.981 1.00 0.00 C ATOM 396 CG1 ILE A 26 6.746 2.720 0.086 1.00 0.00 C ATOM 397 CG2 ILE A 26 7.229 5.201 0.042 1.00 0.00 C ATOM 398 CD1 ILE A 26 5.270 2.476 -0.288 1.00 0.00 C ATOM 0 H ILE A 26 6.759 3.486 3.496 1.00 0.00 H new ATOM 0 HA ILE A 26 8.884 3.070 1.517 1.00 0.00 H new ATOM 0 HB ILE A 26 6.177 4.144 1.631 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.321 2.818 -0.835 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.119 1.836 0.602 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.382 5.275 -0.641 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.292 6.109 0.641 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.148 5.080 -0.532 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.195 1.583 -0.909 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.683 2.337 0.620 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.888 3.335 -0.840 1.00 0.00 H new ATOM 410 N SER A 27 9.780 5.500 1.432 1.00 0.00 N ATOM 411 CA SER A 27 10.788 6.521 1.692 1.00 0.00 C ATOM 412 C SER A 27 12.007 5.895 2.339 1.00 0.00 C ATOM 413 O SER A 27 13.155 6.201 1.964 1.00 0.00 O ATOM 414 CB SER A 27 10.245 7.713 2.525 1.00 0.00 C ATOM 415 OG SER A 27 11.182 8.162 3.515 1.00 0.00 O ATOM 0 H SER A 27 9.771 5.169 0.467 1.00 0.00 H new ATOM 0 HA SER A 27 11.078 6.944 0.730 1.00 0.00 H new ATOM 0 HB2 SER A 27 10.003 8.539 1.857 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.317 7.417 3.015 1.00 0.00 H new ATOM 0 HG SER A 27 10.797 8.914 4.013 1.00 0.00 H new ATOM 421 N ARG A 28 11.814 5.040 3.324 1.00 0.00 N ATOM 422 CA ARG A 28 12.904 4.235 3.877 1.00 0.00 C ATOM 423 C ARG A 28 13.181 3.027 3.012 1.00 0.00 C ATOM 424 O ARG A 28 14.321 2.562 2.884 1.00 0.00 O ATOM 425 CB ARG A 28 12.528 3.818 5.326 1.00 0.00 C ATOM 426 CG ARG A 28 13.228 2.533 5.841 1.00 0.00 C ATOM 427 CD ARG A 28 12.229 1.464 6.304 1.00 0.00 C ATOM 428 NE ARG A 28 12.991 0.269 6.746 1.00 0.00 N ATOM 429 CZ ARG A 28 13.831 0.227 7.772 1.00 0.00 C ATOM 430 NH1 ARG A 28 14.106 1.241 8.537 1.00 0.00 N ATOM 431 NH2 ARG A 28 14.405 -0.896 8.023 1.00 0.00 N ATOM 0 H ARG A 28 10.909 4.879 3.765 1.00 0.00 H new ATOM 0 HA ARG A 28 13.820 4.825 3.897 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.770 4.640 5.999 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.449 3.671 5.377 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.854 2.122 5.049 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.889 2.790 6.668 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.616 1.846 7.120 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.551 1.202 5.492 1.00 0.00 H new ATOM 0 HE ARG A 28 12.857 -0.592 6.216 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.664 2.144 8.365 1.00 0.00 H new ATOM 0 HH12 ARG A 28 14.764 1.134 9.309 1.00 0.00 H new ATOM 0 HH21 ARG A 28 14.207 -1.711 7.442 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.058 -0.972 8.803 1.00 0.00 H new ATOM 445 N ILE A 29 12.140 2.506 2.388 1.00 0.00 N ATOM 446 CA ILE A 29 12.266 1.386 1.458 1.00 0.00 C ATOM 447 C ILE A 29 13.238 1.725 0.349 1.00 0.00 C ATOM 448 O ILE A 29 14.062 0.903 -0.068 1.00 0.00 O ATOM 449 CB ILE A 29 10.865 0.931 0.876 1.00 0.00 C ATOM 450 CG1 ILE A 29 10.112 -0.145 1.722 1.00 0.00 C ATOM 451 CG2 ILE A 29 10.969 0.402 -0.590 1.00 0.00 C ATOM 452 CD1 ILE A 29 10.963 -0.934 2.739 1.00 0.00 C ATOM 0 H ILE A 29 11.184 2.842 2.507 1.00 0.00 H new ATOM 0 HA ILE A 29 12.662 0.538 2.017 1.00 0.00 H new ATOM 0 HB ILE A 29 10.282 1.851 0.913 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.304 0.348 2.262 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.650 -0.857 1.038 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.981 0.104 -0.940 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.360 1.190 -1.234 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.639 -0.457 -0.620 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.331 -1.650 3.265 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.756 -1.467 2.214 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.404 -0.243 3.458 1.00 0.00 H new ATOM 464 N LYS A 30 13.127 2.937 -0.166 1.00 0.00 N ATOM 465 CA LYS A 30 13.916 3.381 -1.312 1.00 0.00 C ATOM 466 C LYS A 30 15.382 3.071 -1.117 1.00 0.00 C ATOM 467 O LYS A 30 16.125 2.782 -2.064 1.00 0.00 O ATOM 468 CB LYS A 30 13.701 4.906 -1.530 1.00 0.00 C ATOM 469 CG LYS A 30 12.630 5.233 -2.599 1.00 0.00 C ATOM 470 CD LYS A 30 11.353 4.392 -2.512 1.00 0.00 C ATOM 471 CE LYS A 30 10.757 4.231 -3.917 1.00 0.00 C ATOM 472 NZ LYS A 30 10.071 5.477 -4.304 1.00 0.00 N ATOM 0 H LYS A 30 12.488 3.645 0.196 1.00 0.00 H new ATOM 0 HA LYS A 30 13.582 2.841 -2.198 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.410 5.362 -0.584 1.00 0.00 H new ATOM 0 HB3 LYS A 30 14.647 5.360 -1.825 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.361 6.286 -2.512 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.070 5.097 -3.587 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.576 3.414 -2.084 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.632 4.872 -1.851 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.545 3.999 -4.634 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.056 3.397 -3.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.667 5.369 -5.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.310 5.679 -3.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.752 6.263 -4.304 1.00 0.00 H new ATOM 486 N GLN A 31 15.828 3.153 0.122 1.00 0.00 N ATOM 487 CA GLN A 31 17.223 2.897 0.473 1.00 0.00 C ATOM 488 C GLN A 31 17.449 1.454 0.859 1.00 0.00 C ATOM 489 O GLN A 31 18.143 1.153 1.845 1.00 0.00 O ATOM 490 CB GLN A 31 17.612 3.842 1.634 1.00 0.00 C ATOM 491 CG GLN A 31 19.040 4.477 1.557 1.00 0.00 C ATOM 492 CD GLN A 31 19.738 4.906 2.854 1.00 0.00 C ATOM 493 OE1 GLN A 31 20.472 4.140 3.458 1.00 0.00 O ATOM 494 NE2 GLN A 31 19.542 6.107 3.335 1.00 0.00 N ATOM 0 H GLN A 31 15.238 3.398 0.917 1.00 0.00 H new ATOM 0 HA GLN A 31 17.852 3.089 -0.397 1.00 0.00 H new ATOM 0 HB2 GLN A 31 16.880 4.648 1.680 1.00 0.00 H new ATOM 0 HB3 GLN A 31 17.533 3.287 2.569 1.00 0.00 H new ATOM 0 HG2 GLN A 31 19.691 3.761 1.055 1.00 0.00 H new ATOM 0 HG3 GLN A 31 18.975 5.354 0.913 1.00 0.00 H new ATOM 0 HE21 GLN A 31 18.932 6.760 2.843 1.00 0.00 H new ATOM 0 HE22 GLN A 31 19.999 6.390 4.202 1.00 0.00 H new ATOM 503 N SER A 32 16.899 0.536 0.085 1.00 0.00 N ATOM 504 CA SER A 32 17.112 -0.892 0.318 1.00 0.00 C ATOM 505 C SER A 32 16.340 -1.741 -0.665 1.00 0.00 C ATOM 506 O SER A 32 15.600 -2.665 -0.286 1.00 0.00 O ATOM 507 CB SER A 32 16.763 -1.263 1.783 1.00 0.00 C ATOM 508 OG SER A 32 15.727 -0.442 2.332 1.00 0.00 O ATOM 0 H SER A 32 16.300 0.748 -0.713 1.00 0.00 H new ATOM 0 HA SER A 32 18.169 -1.102 0.157 1.00 0.00 H new ATOM 0 HB2 SER A 32 16.453 -2.307 1.824 1.00 0.00 H new ATOM 0 HB3 SER A 32 17.658 -1.171 2.399 1.00 0.00 H new ATOM 0 HG SER A 32 15.545 -0.718 3.255 1.00 0.00 H new