USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 224 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 32 THR OG1 : rot -75:sc= 0.341 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HE2:sc= -0.363 K(o=-0.36,f=-2.6!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.286 X(o=-0.29,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 360 N LEU A 24 -4.275 6.948 0.357 1.00 0.00 N ATOM 361 CA LEU A 24 -5.451 6.102 0.189 1.00 0.00 C ATOM 362 C LEU A 24 -5.214 5.068 -0.907 1.00 0.00 C ATOM 363 O LEU A 24 -5.667 3.928 -0.805 1.00 0.00 O ATOM 364 CB LEU A 24 -6.665 6.962 -0.169 1.00 0.00 C ATOM 365 CG LEU A 24 -7.917 6.081 -0.234 1.00 0.00 C ATOM 366 CD1 LEU A 24 -8.924 6.541 0.819 1.00 0.00 C ATOM 367 CD2 LEU A 24 -8.546 6.197 -1.626 1.00 0.00 C ATOM 0 HA LEU A 24 -5.640 5.581 1.128 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.799 7.748 0.575 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.504 7.455 -1.128 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.642 5.044 -0.041 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.814 5.913 0.771 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.477 6.461 1.810 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.201 7.578 0.629 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.437 5.571 -1.676 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.820 7.235 -1.816 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.829 5.868 -2.378 1.00 0.00 H new ATOM 379 N VAL A 25 -4.504 5.475 -1.952 1.00 0.00 N ATOM 380 CA VAL A 25 -4.215 4.572 -3.062 1.00 0.00 C ATOM 381 C VAL A 25 -3.176 3.534 -2.653 1.00 0.00 C ATOM 382 O VAL A 25 -3.257 2.372 -3.053 1.00 0.00 O ATOM 383 CB VAL A 25 -3.699 5.368 -4.261 1.00 0.00 C ATOM 384 CG1 VAL A 25 -3.348 4.409 -5.400 1.00 0.00 C ATOM 385 CG2 VAL A 25 -4.783 6.341 -4.731 1.00 0.00 C ATOM 0 H VAL A 25 -4.121 6.414 -2.055 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.136 4.058 -3.336 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.809 5.926 -3.970 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.980 4.978 -6.254 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.576 3.715 -5.067 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -4.237 3.850 -5.692 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.416 6.909 -5.586 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.673 5.782 -5.021 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.033 7.026 -3.921 1.00 0.00 H new ATOM 395 N VAL A 26 -2.204 3.960 -1.856 1.00 0.00 N ATOM 396 CA VAL A 26 -1.153 3.058 -1.398 1.00 0.00 C ATOM 397 C VAL A 26 -1.752 1.871 -0.655 1.00 0.00 C ATOM 398 O VAL A 26 -1.442 0.718 -0.952 1.00 0.00 O ATOM 399 CB VAL A 26 -0.187 3.804 -0.476 1.00 0.00 C ATOM 400 CG1 VAL A 26 0.843 2.825 0.091 1.00 0.00 C ATOM 401 CG2 VAL A 26 0.535 4.895 -1.271 1.00 0.00 C ATOM 0 H VAL A 26 -2.121 4.918 -1.515 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.612 2.691 -2.270 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.746 4.256 0.343 1.00 0.00 H new ATOM 0 HG11 VAL A 26 1.530 3.359 0.747 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.332 2.046 0.657 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.402 2.371 -0.727 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.224 5.428 -0.615 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.092 4.440 -2.090 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.196 5.595 -1.675 1.00 0.00 H new ATOM 411 N ILE A 27 -2.613 2.161 0.316 1.00 0.00 N ATOM 412 CA ILE A 27 -3.246 1.106 1.096 1.00 0.00 C ATOM 413 C ILE A 27 -4.093 0.212 0.197 1.00 0.00 C ATOM 414 O ILE A 27 -3.975 -1.012 0.237 1.00 0.00 O ATOM 415 CB ILE A 27 -4.127 1.721 2.190 1.00 0.00 C ATOM 416 CG1 ILE A 27 -3.287 1.956 3.449 1.00 0.00 C ATOM 417 CG2 ILE A 27 -5.285 0.774 2.524 1.00 0.00 C ATOM 418 CD1 ILE A 27 -2.112 2.877 3.120 1.00 0.00 C ATOM 0 H ILE A 27 -2.886 3.108 0.579 1.00 0.00 H new ATOM 0 HA ILE A 27 -2.466 0.501 1.558 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.529 2.669 1.833 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.903 2.401 4.231 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.919 1.005 3.835 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.906 1.219 3.302 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -5.887 0.606 1.631 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.887 -0.177 2.877 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.517 3.042 4.018 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.491 2.415 2.353 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.489 3.832 2.754 1.00 0.00 H new ATOM 430 N LEU A 28 -4.958 0.831 -0.599 1.00 0.00 N ATOM 431 CA LEU A 28 -5.832 0.080 -1.491 1.00 0.00 C ATOM 432 C LEU A 28 -5.024 -0.907 -2.324 1.00 0.00 C ATOM 433 O LEU A 28 -5.381 -2.079 -2.438 1.00 0.00 O ATOM 434 CB LEU A 28 -6.584 1.040 -2.414 1.00 0.00 C ATOM 435 CG LEU A 28 -8.016 1.221 -1.908 1.00 0.00 C ATOM 436 CD1 LEU A 28 -7.992 1.669 -0.447 1.00 0.00 C ATOM 437 CD2 LEU A 28 -8.724 2.283 -2.754 1.00 0.00 C ATOM 0 H LEU A 28 -5.072 1.844 -0.645 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.549 -0.476 -0.887 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.075 2.003 -2.447 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.594 0.650 -3.432 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.550 0.274 -1.987 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.013 1.797 -0.089 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.488 0.914 0.157 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.457 2.615 -0.365 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.745 2.413 -2.395 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.188 3.229 -2.674 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.744 1.964 -3.796 1.00 0.00 H new ATOM 449 N VAL A 29 -3.929 -0.426 -2.902 1.00 0.00 N ATOM 450 CA VAL A 29 -3.074 -1.277 -3.722 1.00 0.00 C ATOM 451 C VAL A 29 -2.483 -2.406 -2.885 1.00 0.00 C ATOM 452 O VAL A 29 -2.465 -3.561 -3.308 1.00 0.00 O ATOM 453 CB VAL A 29 -1.945 -0.445 -4.332 1.00 0.00 C ATOM 454 CG1 VAL A 29 -0.967 -1.369 -5.061 1.00 0.00 C ATOM 455 CG2 VAL A 29 -2.531 0.562 -5.326 1.00 0.00 C ATOM 0 H VAL A 29 -3.614 0.541 -2.819 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.678 -1.710 -4.519 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.420 0.089 -3.540 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.162 -0.776 -5.496 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.549 -2.086 -4.355 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.493 -1.903 -5.852 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.726 1.155 -5.761 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.057 0.028 -6.118 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.228 1.221 -4.808 1.00 0.00 H new ATOM 465 N LEU A 30 -1.997 -2.064 -1.698 1.00 0.00 N ATOM 466 CA LEU A 30 -1.405 -3.059 -0.813 1.00 0.00 C ATOM 467 C LEU A 30 -2.436 -4.116 -0.428 1.00 0.00 C ATOM 468 O LEU A 30 -2.134 -5.310 -0.403 1.00 0.00 O ATOM 469 CB LEU A 30 -0.868 -2.382 0.451 1.00 0.00 C ATOM 470 CG LEU A 30 0.645 -2.190 0.329 1.00 0.00 C ATOM 471 CD1 LEU A 30 1.111 -1.139 1.338 1.00 0.00 C ATOM 472 CD2 LEU A 30 1.352 -3.518 0.615 1.00 0.00 C ATOM 0 H LEU A 30 -2.001 -1.113 -1.328 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.584 -3.544 -1.341 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.356 -1.418 0.595 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.098 -2.989 1.326 1.00 0.00 H new ATOM 0 HG LEU A 30 0.888 -1.857 -0.680 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.189 -1.003 1.250 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.608 -0.193 1.136 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.868 -1.471 2.347 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.430 -3.382 0.528 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.108 -3.850 1.624 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.022 -4.268 -0.104 1.00 0.00 H new ATOM 484 N LEU A 31 -3.649 -3.669 -0.127 1.00 0.00 N ATOM 485 CA LEU A 31 -4.718 -4.585 0.256 1.00 0.00 C ATOM 486 C LEU A 31 -5.002 -5.572 -0.872 1.00 0.00 C ATOM 487 O LEU A 31 -5.248 -6.754 -0.631 1.00 0.00 O ATOM 488 CB LEU A 31 -5.988 -3.797 0.583 1.00 0.00 C ATOM 489 CG LEU A 31 -6.398 -4.069 2.030 1.00 0.00 C ATOM 490 CD1 LEU A 31 -7.604 -3.200 2.393 1.00 0.00 C ATOM 491 CD2 LEU A 31 -6.771 -5.546 2.188 1.00 0.00 C ATOM 0 H LEU A 31 -3.917 -2.685 -0.140 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.401 -5.140 1.139 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.815 -2.731 0.437 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.792 -4.085 -0.094 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.565 -3.831 2.692 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.895 -3.395 3.425 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.341 -2.148 2.283 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.436 -3.437 1.730 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.063 -5.739 3.220 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.603 -5.784 1.525 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.913 -6.167 1.932 1.00 0.00 H new ATOM 503 N THR A 32 -4.964 -5.082 -2.104 1.00 0.00 N ATOM 504 CA THR A 32 -5.218 -5.933 -3.261 1.00 0.00 C ATOM 505 C THR A 32 -4.113 -6.976 -3.408 1.00 0.00 C ATOM 506 O THR A 32 -4.380 -8.140 -3.708 1.00 0.00 O ATOM 507 CB THR A 32 -5.291 -5.082 -4.528 1.00 0.00 C ATOM 508 OG1 THR A 32 -4.893 -3.751 -4.230 1.00 0.00 O ATOM 509 CG2 THR A 32 -6.724 -5.080 -5.063 1.00 0.00 C ATOM 0 H THR A 32 -4.762 -4.108 -2.328 1.00 0.00 H new ATOM 0 HA THR A 32 -6.169 -6.444 -3.113 1.00 0.00 H new ATOM 0 HB THR A 32 -4.624 -5.499 -5.283 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.611 -3.297 -3.741 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.774 -4.473 -5.967 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.027 -6.101 -5.295 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.393 -4.665 -4.309 1.00 0.00 H new ATOM 517 N VAL A 33 -2.872 -6.551 -3.190 1.00 0.00 N ATOM 518 CA VAL A 33 -1.735 -7.459 -3.296 1.00 0.00 C ATOM 519 C VAL A 33 -1.933 -8.666 -2.384 1.00 0.00 C ATOM 520 O VAL A 33 -1.692 -9.806 -2.784 1.00 0.00 O ATOM 521 CB VAL A 33 -0.447 -6.729 -2.911 1.00 0.00 C ATOM 522 CG1 VAL A 33 0.674 -7.748 -2.698 1.00 0.00 C ATOM 523 CG2 VAL A 33 -0.054 -5.766 -4.033 1.00 0.00 C ATOM 0 H VAL A 33 -2.629 -5.592 -2.941 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.660 -7.804 -4.327 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.608 -6.169 -1.990 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.592 -7.227 -2.424 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.394 -8.435 -1.900 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.836 -8.308 -3.619 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.864 -5.245 -3.760 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.107 -6.327 -4.954 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.852 -5.040 -4.185 1.00 0.00 H new ATOM 533 N LEU A 34 -2.380 -8.410 -1.159 1.00 0.00 N ATOM 534 CA LEU A 34 -2.616 -9.485 -0.203 1.00 0.00 C ATOM 535 C LEU A 34 -3.772 -10.365 -0.668 1.00 0.00 C ATOM 536 O LEU A 34 -3.744 -11.583 -0.492 1.00 0.00 O ATOM 537 CB LEU A 34 -2.937 -8.899 1.172 1.00 0.00 C ATOM 538 CG LEU A 34 -1.638 -8.622 1.929 1.00 0.00 C ATOM 539 CD1 LEU A 34 -1.839 -7.437 2.874 1.00 0.00 C ATOM 540 CD2 LEU A 34 -1.246 -9.860 2.741 1.00 0.00 C ATOM 0 H LEU A 34 -2.585 -7.475 -0.807 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.714 -10.094 -0.135 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.508 -7.977 1.061 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.558 -9.593 1.738 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.847 -8.388 1.217 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.912 -7.240 3.413 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.117 -6.555 2.297 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.631 -7.670 3.586 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.320 -9.663 3.281 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.038 -10.094 3.452 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.101 -10.705 2.068 1.00 0.00 H new ATOM 552 N ALA A 35 -4.783 -9.739 -1.260 1.00 0.00 N ATOM 553 CA ALA A 35 -5.945 -10.476 -1.746 1.00 0.00 C ATOM 554 C ALA A 35 -5.520 -11.537 -2.758 1.00 0.00 C ATOM 555 O ALA A 35 -5.980 -12.679 -2.705 1.00 0.00 O ATOM 556 CB ALA A 35 -6.938 -9.515 -2.400 1.00 0.00 C ATOM 0 H ALA A 35 -4.823 -8.732 -1.414 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.421 -10.967 -0.897 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.802 -10.074 -2.760 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.263 -8.775 -1.669 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.458 -9.010 -3.238 1.00 0.00 H new ATOM 562 N LEU A 36 -4.641 -11.153 -3.675 1.00 0.00 N ATOM 563 CA LEU A 36 -4.160 -12.082 -4.692 1.00 0.00 C ATOM 564 C LEU A 36 -3.341 -13.197 -4.054 1.00 0.00 C ATOM 565 O LEU A 36 -3.477 -14.365 -4.418 1.00 0.00 O ATOM 566 CB LEU A 36 -3.301 -11.334 -5.717 1.00 0.00 C ATOM 567 CG LEU A 36 -4.104 -11.120 -7.001 1.00 0.00 C ATOM 568 CD1 LEU A 36 -5.433 -10.435 -6.668 1.00 0.00 C ATOM 569 CD2 LEU A 36 -3.304 -10.237 -7.961 1.00 0.00 C ATOM 0 H LEU A 36 -4.249 -10.213 -3.737 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.022 -12.523 -5.193 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.985 -10.374 -5.310 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.396 -11.903 -5.932 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.301 -12.084 -7.469 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.004 -10.283 -7.584 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.004 -11.063 -5.984 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.238 -9.471 -6.198 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.876 -10.084 -8.876 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.107 -9.274 -7.491 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.359 -10.724 -8.201 1.00 0.00 H new ATOM 581 N LEU A 37 -2.494 -12.830 -3.101 1.00 0.00 N ATOM 582 CA LEU A 37 -1.661 -13.812 -2.421 1.00 0.00 C ATOM 583 C LEU A 37 -2.526 -14.873 -1.746 1.00 0.00 C ATOM 584 O LEU A 37 -2.241 -16.066 -1.831 1.00 0.00 O ATOM 585 CB LEU A 37 -0.788 -13.120 -1.371 1.00 0.00 C ATOM 586 CG LEU A 37 0.582 -12.801 -1.972 1.00 0.00 C ATOM 587 CD1 LEU A 37 1.288 -11.755 -1.107 1.00 0.00 C ATOM 588 CD2 LEU A 37 1.432 -14.077 -2.017 1.00 0.00 C ATOM 0 H LEU A 37 -2.366 -11.869 -2.784 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.024 -14.295 -3.162 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.269 -12.203 -1.030 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.673 -13.763 -0.498 1.00 0.00 H new ATOM 0 HG LEU A 37 0.452 -12.413 -2.982 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.264 -11.528 -1.535 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.687 -10.846 -1.071 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.417 -12.145 -0.097 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.408 -13.849 -2.445 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.561 -14.464 -1.006 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.932 -14.826 -2.631 1.00 0.00 H new ATOM 600 N SER A 38 -3.584 -14.427 -1.077 1.00 0.00 N ATOM 601 CA SER A 38 -4.485 -15.348 -0.394 1.00 0.00 C ATOM 602 C SER A 38 -5.131 -16.304 -1.391 1.00 0.00 C ATOM 603 O SER A 38 -5.185 -17.511 -1.163 1.00 0.00 O ATOM 604 CB SER A 38 -5.573 -14.563 0.341 1.00 0.00 C ATOM 605 OG SER A 38 -5.033 -14.023 1.541 1.00 0.00 O ATOM 0 H SER A 38 -3.837 -13.442 -0.993 1.00 0.00 H new ATOM 0 HA SER A 38 -3.906 -15.928 0.325 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.951 -13.762 -0.294 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.417 -15.215 0.569 1.00 0.00 H new ATOM 0 HG SER A 38 -5.727 -13.518 2.014 1.00 0.00 H new ATOM 611 N HIS A 39 -5.619 -15.752 -2.499 1.00 0.00 N ATOM 612 CA HIS A 39 -6.258 -16.566 -3.528 1.00 0.00 C ATOM 613 C HIS A 39 -5.286 -17.611 -4.064 1.00 0.00 C ATOM 614 O HIS A 39 -5.666 -18.755 -4.314 1.00 0.00 O ATOM 615 CB HIS A 39 -6.739 -15.676 -4.674 1.00 0.00 C ATOM 616 CG HIS A 39 -7.784 -16.406 -5.472 1.00 0.00 C ATOM 617 ND1 HIS A 39 -7.552 -17.659 -6.021 1.00 0.00 N ATOM 618 CD2 HIS A 39 -9.070 -16.075 -5.823 1.00 0.00 C ATOM 619 CE1 HIS A 39 -8.674 -18.032 -6.666 1.00 0.00 C ATOM 620 NE2 HIS A 39 -9.628 -17.102 -6.577 1.00 0.00 N ATOM 0 H HIS A 39 -5.585 -14.754 -2.706 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.112 -17.076 -3.083 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.151 -14.747 -4.279 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -5.900 -15.405 -5.315 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -6.690 -18.199 -5.949 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.572 -15.157 -5.554 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.788 -18.969 -7.191 1.00 0.00 H new ATOM 628 N ARG A 40 -4.031 -17.210 -4.239 1.00 0.00 N ATOM 629 CA ARG A 40 -3.010 -18.119 -4.746 1.00 0.00 C ATOM 630 C ARG A 40 -2.719 -19.219 -3.730 1.00 0.00 C ATOM 631 O ARG A 40 -2.587 -20.390 -4.089 1.00 0.00 O ATOM 632 CB ARG A 40 -1.724 -17.347 -5.047 1.00 0.00 C ATOM 633 CG ARG A 40 -1.854 -16.646 -6.401 1.00 0.00 C ATOM 634 CD ARG A 40 -0.845 -15.500 -6.481 1.00 0.00 C ATOM 635 NE ARG A 40 0.400 -15.877 -5.823 1.00 0.00 N ATOM 636 CZ ARG A 40 1.206 -16.795 -6.349 1.00 0.00 C ATOM 637 NH1 ARG A 40 0.887 -17.374 -7.474 1.00 0.00 N ATOM 638 NH2 ARG A 40 2.315 -17.115 -5.741 1.00 0.00 N ATOM 0 H ARG A 40 -3.698 -16.267 -4.038 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.382 -18.576 -5.663 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.535 -16.614 -4.263 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.873 -18.028 -5.058 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.678 -17.357 -7.209 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.866 -16.263 -6.528 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.652 -15.248 -7.524 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.258 -14.609 -6.009 1.00 0.00 H new ATOM 0 HE ARG A 40 0.658 -15.429 -4.944 1.00 0.00 H new ATOM 0 HH11 ARG A 40 0.020 -17.122 -7.949 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.504 -18.078 -7.878 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.564 -16.661 -4.862 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.933 -17.819 -6.144 1.00 0.00 H new ATOM 652 N ARG A 41 -2.619 -18.834 -2.462 1.00 0.00 N ATOM 653 CA ARG A 41 -2.340 -19.795 -1.402 1.00 0.00 C ATOM 654 C ARG A 41 -3.440 -20.850 -1.329 1.00 0.00 C ATOM 655 O ARG A 41 -3.164 -22.040 -1.169 1.00 0.00 O ATOM 656 CB ARG A 41 -2.233 -19.074 -0.056 1.00 0.00 C ATOM 657 CG ARG A 41 -1.071 -18.080 -0.101 1.00 0.00 C ATOM 658 CD ARG A 41 0.038 -18.547 0.843 1.00 0.00 C ATOM 659 NE ARG A 41 0.333 -19.957 0.616 1.00 0.00 N ATOM 660 CZ ARG A 41 1.442 -20.514 1.096 1.00 0.00 C ATOM 661 NH1 ARG A 41 2.288 -19.795 1.783 1.00 0.00 N ATOM 662 NH2 ARG A 41 1.683 -21.777 0.880 1.00 0.00 N ATOM 0 H ARG A 41 -2.726 -17.870 -2.145 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.394 -20.288 -1.627 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -3.164 -18.552 0.164 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.076 -19.797 0.745 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.687 -17.999 -1.118 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -1.416 -17.088 0.189 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.936 -17.950 0.684 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.267 -18.394 1.878 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.322 -20.526 0.080 1.00 0.00 H new ATOM 0 HH11 ARG A 41 2.099 -18.807 1.951 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.138 -20.221 2.151 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.021 -22.338 0.343 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.533 -22.204 1.248 1.00 0.00 H new ATOM 676 N ALA A 42 -4.686 -20.406 -1.445 1.00 0.00 N ATOM 677 CA ALA A 42 -5.821 -21.322 -1.390 1.00 0.00 C ATOM 678 C ALA A 42 -5.801 -22.272 -2.583 1.00 0.00 C ATOM 679 O ALA A 42 -5.853 -23.492 -2.419 1.00 0.00 O ATOM 680 CB ALA A 42 -7.129 -20.530 -1.386 1.00 0.00 C ATOM 0 H ALA A 42 -4.936 -19.426 -1.577 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.749 -21.908 -0.474 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.972 -21.220 -1.345 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.154 -19.874 -0.516 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.194 -19.931 -2.294 1.00 0.00 H new ATOM 686 N LEU A 43 -5.724 -21.707 -3.781 1.00 0.00 N ATOM 687 CA LEU A 43 -5.694 -22.515 -4.994 1.00 0.00 C ATOM 688 C LEU A 43 -4.687 -23.652 -4.856 1.00 0.00 C ATOM 689 O LEU A 43 -4.947 -24.780 -5.279 1.00 0.00 O ATOM 690 CB LEU A 43 -5.321 -21.643 -6.195 1.00 0.00 C ATOM 691 CG LEU A 43 -5.817 -22.302 -7.482 1.00 0.00 C ATOM 692 CD1 LEU A 43 -7.263 -21.876 -7.752 1.00 0.00 C ATOM 693 CD2 LEU A 43 -4.932 -21.863 -8.652 1.00 0.00 C ATOM 0 H LEU A 43 -5.681 -20.700 -3.939 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.686 -22.940 -5.149 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.762 -20.652 -6.089 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.240 -21.508 -6.237 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.772 -23.386 -7.375 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -7.616 -22.346 -8.670 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -7.895 -22.186 -6.920 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.309 -20.792 -7.859 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.284 -22.332 -9.571 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.979 -20.779 -8.757 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -3.902 -22.165 -8.462 1.00 0.00 H new ATOM 705 N LYS A 44 -3.538 -23.349 -4.263 1.00 0.00 N ATOM 706 CA LYS A 44 -2.499 -24.354 -4.076 1.00 0.00 C ATOM 707 C LYS A 44 -2.931 -25.381 -3.032 1.00 0.00 C ATOM 708 O LYS A 44 -2.804 -26.586 -3.244 1.00 0.00 O ATOM 709 CB LYS A 44 -1.200 -23.684 -3.629 1.00 0.00 C ATOM 710 CG LYS A 44 -0.035 -24.225 -4.463 1.00 0.00 C ATOM 711 CD LYS A 44 1.279 -23.636 -3.946 1.00 0.00 C ATOM 712 CE LYS A 44 2.449 -24.219 -4.743 1.00 0.00 C ATOM 713 NZ LYS A 44 3.730 -23.669 -4.217 1.00 0.00 N ATOM 0 H LYS A 44 -3.303 -22.423 -3.906 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.336 -24.864 -5.025 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.276 -22.603 -3.748 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.024 -23.876 -2.571 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.006 -25.313 -4.404 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.174 -23.966 -5.513 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.265 -22.550 -4.041 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.399 -23.861 -2.886 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.449 -25.306 -4.667 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.342 -23.973 -5.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.526 -24.064 -4.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.728 -22.633 -4.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.832 -23.925 -3.214 1.00 0.00 H new ATOM 727 N GLN A 45 -3.441 -24.894 -1.906 1.00 0.00 N ATOM 728 CA GLN A 45 -3.887 -25.780 -0.837 1.00 0.00 C ATOM 729 C GLN A 45 -5.123 -26.563 -1.270 1.00 0.00 C ATOM 730 O GLN A 45 -5.528 -27.517 -0.608 1.00 0.00 O ATOM 731 CB GLN A 45 -4.213 -24.964 0.416 1.00 0.00 C ATOM 732 CG GLN A 45 -2.918 -24.409 1.014 1.00 0.00 C ATOM 733 CD GLN A 45 -2.392 -25.360 2.084 1.00 0.00 C ATOM 734 OE1 GLN A 45 -2.541 -25.096 3.278 1.00 0.00 O ATOM 735 NE2 GLN A 45 -1.780 -26.455 1.728 1.00 0.00 N ATOM 0 H GLN A 45 -3.555 -23.899 -1.711 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.084 -26.483 -0.615 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.890 -24.147 0.165 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.725 -25.589 1.147 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -2.171 -24.280 0.231 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.099 -23.425 1.447 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -1.657 -26.672 0.739 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -1.424 -27.094 2.439 1.00 0.00 H new ATOM 744 N LYS A 46 -5.714 -26.153 -2.387 1.00 0.00 N ATOM 745 CA LYS A 46 -6.904 -26.824 -2.901 1.00 0.00 C ATOM 746 C LYS A 46 -6.513 -28.013 -3.772 1.00 0.00 C ATOM 747 O LYS A 46 -7.083 -29.097 -3.654 1.00 0.00 O ATOM 748 CB LYS A 46 -7.745 -25.843 -3.720 1.00 0.00 C ATOM 749 CG LYS A 46 -9.124 -26.451 -3.986 1.00 0.00 C ATOM 750 CD LYS A 46 -9.878 -25.586 -4.998 1.00 0.00 C ATOM 751 CE LYS A 46 -11.149 -26.309 -5.442 1.00 0.00 C ATOM 752 NZ LYS A 46 -11.979 -25.391 -6.274 1.00 0.00 N ATOM 0 H LYS A 46 -5.392 -25.366 -2.950 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.489 -27.184 -2.055 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.849 -24.900 -3.183 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.246 -25.619 -4.663 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.018 -27.466 -4.368 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -9.689 -26.517 -3.056 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -10.131 -24.624 -4.552 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.244 -25.381 -5.860 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -10.892 -27.201 -6.013 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.715 -26.639 -4.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -12.844 -25.883 -6.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -12.235 -24.552 -5.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -11.438 -25.097 -7.112 1.00 0.00 H new