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 56:sc= 1.23 USER MOD Single : A 38 SER OG : rot 78:sc= 0.206 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.0055) USER MOD Single : A 44 LYS NZ :NH3+ -154:sc= -0.0113 (180deg=-0.261) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 360 N LEU A 24 -3.581 6.854 0.354 1.00 0.00 N ATOM 361 CA LEU A 24 -4.707 5.930 0.273 1.00 0.00 C ATOM 362 C LEU A 24 -4.511 4.946 -0.875 1.00 0.00 C ATOM 363 O LEU A 24 -4.764 3.751 -0.730 1.00 0.00 O ATOM 364 CB LEU A 24 -6.008 6.709 0.065 1.00 0.00 C ATOM 365 CG LEU A 24 -7.113 6.104 0.935 1.00 0.00 C ATOM 366 CD1 LEU A 24 -6.923 6.544 2.389 1.00 0.00 C ATOM 367 CD2 LEU A 24 -8.477 6.585 0.432 1.00 0.00 C ATOM 0 HA LEU A 24 -4.764 5.372 1.208 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.861 7.758 0.323 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.299 6.677 -0.985 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.064 5.017 0.877 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.711 6.112 3.006 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.952 6.203 2.749 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.970 7.631 2.449 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.265 6.155 1.050 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.523 7.673 0.489 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.615 6.270 -0.602 1.00 0.00 H new ATOM 379 N VAL A 25 -4.062 5.459 -2.015 1.00 0.00 N ATOM 380 CA VAL A 25 -3.836 4.615 -3.182 1.00 0.00 C ATOM 381 C VAL A 25 -2.746 3.587 -2.896 1.00 0.00 C ATOM 382 O VAL A 25 -2.868 2.419 -3.266 1.00 0.00 O ATOM 383 CB VAL A 25 -3.429 5.476 -4.379 1.00 0.00 C ATOM 384 CG1 VAL A 25 -3.212 4.584 -5.603 1.00 0.00 C ATOM 385 CG2 VAL A 25 -4.536 6.489 -4.677 1.00 0.00 C ATOM 0 H VAL A 25 -3.849 6.447 -2.156 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.763 4.090 -3.413 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.504 6.004 -4.147 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.922 5.199 -6.455 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.423 3.862 -5.392 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -4.136 4.054 -5.836 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.247 7.103 -5.530 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.461 5.960 -4.907 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.690 7.126 -3.806 1.00 0.00 H new ATOM 395 N VAL A 26 -1.683 4.029 -2.234 1.00 0.00 N ATOM 396 CA VAL A 26 -0.576 3.137 -1.903 1.00 0.00 C ATOM 397 C VAL A 26 -1.073 1.958 -1.071 1.00 0.00 C ATOM 398 O VAL A 26 -0.687 0.814 -1.305 1.00 0.00 O ATOM 399 CB VAL A 26 0.493 3.902 -1.120 1.00 0.00 C ATOM 400 CG1 VAL A 26 1.566 2.926 -0.632 1.00 0.00 C ATOM 401 CG2 VAL A 26 1.136 4.954 -2.026 1.00 0.00 C ATOM 0 H VAL A 26 -1.563 4.991 -1.918 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.146 2.759 -2.830 1.00 0.00 H new ATOM 0 HB VAL A 26 0.032 4.393 -0.263 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.327 3.471 -0.074 1.00 0.00 H new ATOM 0 HG12 VAL A 26 1.109 2.177 0.015 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.027 2.434 -1.488 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.897 5.499 -1.468 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.596 4.463 -2.884 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.373 5.651 -2.373 1.00 0.00 H new ATOM 411 N ILE A 27 -1.932 2.247 -0.099 1.00 0.00 N ATOM 412 CA ILE A 27 -2.475 1.200 0.760 1.00 0.00 C ATOM 413 C ILE A 27 -3.420 0.296 -0.026 1.00 0.00 C ATOM 414 O ILE A 27 -3.388 -0.927 0.119 1.00 0.00 O ATOM 415 CB ILE A 27 -3.226 1.827 1.935 1.00 0.00 C ATOM 416 CG1 ILE A 27 -2.239 2.593 2.819 1.00 0.00 C ATOM 417 CG2 ILE A 27 -3.897 0.726 2.759 1.00 0.00 C ATOM 418 CD1 ILE A 27 -2.941 3.805 3.435 1.00 0.00 C ATOM 0 H ILE A 27 -2.265 3.188 0.113 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.647 0.600 1.136 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.985 2.512 1.557 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.857 1.942 3.605 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.381 2.917 2.229 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.432 1.173 3.597 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -4.599 0.178 2.131 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.138 0.041 3.138 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.239 4.351 4.065 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.301 4.459 2.641 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.784 3.469 4.039 1.00 0.00 H new ATOM 430 N LEU A 28 -4.258 0.903 -0.857 1.00 0.00 N ATOM 431 CA LEU A 28 -5.208 0.140 -1.660 1.00 0.00 C ATOM 432 C LEU A 28 -4.475 -0.857 -2.552 1.00 0.00 C ATOM 433 O LEU A 28 -4.930 -1.985 -2.740 1.00 0.00 O ATOM 434 CB LEU A 28 -6.039 1.089 -2.526 1.00 0.00 C ATOM 435 CG LEU A 28 -7.472 1.145 -1.991 1.00 0.00 C ATOM 436 CD1 LEU A 28 -7.463 1.649 -0.546 1.00 0.00 C ATOM 437 CD2 LEU A 28 -8.301 2.097 -2.857 1.00 0.00 C ATOM 0 H LEU A 28 -4.300 1.913 -0.993 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.867 -0.408 -0.987 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.598 2.086 -2.519 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.039 0.748 -3.561 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.909 0.147 -2.023 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.485 1.688 -0.168 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.873 0.972 0.072 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.025 2.647 -0.511 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.322 2.138 -2.478 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.861 3.094 -2.825 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.311 1.738 -3.886 1.00 0.00 H new ATOM 449 N VAL A 29 -3.339 -0.432 -3.096 1.00 0.00 N ATOM 450 CA VAL A 29 -2.552 -1.297 -3.966 1.00 0.00 C ATOM 451 C VAL A 29 -1.941 -2.446 -3.169 1.00 0.00 C ATOM 452 O VAL A 29 -1.903 -3.585 -3.633 1.00 0.00 O ATOM 453 CB VAL A 29 -1.440 -0.490 -4.637 1.00 0.00 C ATOM 454 CG1 VAL A 29 -0.386 -1.441 -5.206 1.00 0.00 C ATOM 455 CG2 VAL A 29 -2.035 0.347 -5.774 1.00 0.00 C ATOM 0 H VAL A 29 -2.946 0.498 -2.951 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.211 -1.710 -4.729 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.976 0.167 -3.902 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.405 -0.863 -5.684 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.038 -2.039 -4.399 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.849 -2.099 -5.941 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.244 0.923 -6.254 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.499 -0.313 -6.507 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.786 1.027 -5.371 1.00 0.00 H new ATOM 465 N LEU A 30 -1.466 -2.139 -1.967 1.00 0.00 N ATOM 466 CA LEU A 30 -0.859 -3.155 -1.117 1.00 0.00 C ATOM 467 C LEU A 30 -1.909 -4.162 -0.653 1.00 0.00 C ATOM 468 O LEU A 30 -1.643 -5.363 -0.586 1.00 0.00 O ATOM 469 CB LEU A 30 -0.207 -2.497 0.103 1.00 0.00 C ATOM 470 CG LEU A 30 1.316 -2.585 -0.022 1.00 0.00 C ATOM 471 CD1 LEU A 30 1.774 -1.813 -1.261 1.00 0.00 C ATOM 472 CD2 LEU A 30 1.962 -1.977 1.225 1.00 0.00 C ATOM 0 H LEU A 30 -1.489 -1.203 -1.562 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.099 -3.679 -1.696 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.517 -1.455 0.176 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.537 -2.992 1.016 1.00 0.00 H new ATOM 0 HG LEU A 30 1.614 -3.629 -0.116 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.859 -1.876 -1.349 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.312 -2.244 -2.149 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.478 -0.768 -1.169 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.047 -2.038 1.139 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.663 -0.933 1.317 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.636 -2.527 2.108 1.00 0.00 H new ATOM 484 N LEU A 31 -3.097 -3.662 -0.334 1.00 0.00 N ATOM 485 CA LEU A 31 -4.180 -4.524 0.123 1.00 0.00 C ATOM 486 C LEU A 31 -4.525 -5.557 -0.946 1.00 0.00 C ATOM 487 O LEU A 31 -4.728 -6.734 -0.645 1.00 0.00 O ATOM 488 CB LEU A 31 -5.419 -3.683 0.442 1.00 0.00 C ATOM 489 CG LEU A 31 -5.560 -3.536 1.958 1.00 0.00 C ATOM 490 CD1 LEU A 31 -6.573 -2.434 2.271 1.00 0.00 C ATOM 491 CD2 LEU A 31 -6.043 -4.859 2.561 1.00 0.00 C ATOM 0 H LEU A 31 -3.334 -2.671 -0.383 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.853 -5.043 1.024 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.334 -2.701 -0.023 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.309 -4.156 0.028 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.593 -3.275 2.387 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.674 -2.329 3.351 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.229 -1.492 1.845 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.540 -2.695 1.840 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -6.143 -4.752 3.641 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.010 -5.123 2.132 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.321 -5.645 2.340 1.00 0.00 H new ATOM 503 N THR A 32 -4.588 -5.111 -2.194 1.00 0.00 N ATOM 504 CA THR A 32 -4.909 -6.007 -3.297 1.00 0.00 C ATOM 505 C THR A 32 -3.827 -7.071 -3.454 1.00 0.00 C ATOM 506 O THR A 32 -4.126 -8.251 -3.642 1.00 0.00 O ATOM 507 CB THR A 32 -5.032 -5.213 -4.596 1.00 0.00 C ATOM 508 OG1 THR A 32 -4.205 -4.059 -4.526 1.00 0.00 O ATOM 509 CG2 THR A 32 -6.487 -4.791 -4.803 1.00 0.00 C ATOM 0 H THR A 32 -4.423 -4.142 -2.466 1.00 0.00 H new ATOM 0 HA THR A 32 -5.858 -6.496 -3.078 1.00 0.00 H new ATOM 0 HB THR A 32 -4.715 -5.835 -5.433 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.282 -4.329 -4.335 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.573 -4.225 -5.730 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.118 -5.678 -4.859 1.00 0.00 H new ATOM 0 HG23 THR A 32 -6.808 -4.170 -3.967 1.00 0.00 H new ATOM 517 N VAL A 33 -2.570 -6.649 -3.379 1.00 0.00 N ATOM 518 CA VAL A 33 -1.455 -7.578 -3.515 1.00 0.00 C ATOM 519 C VAL A 33 -1.604 -8.734 -2.533 1.00 0.00 C ATOM 520 O VAL A 33 -1.470 -9.899 -2.905 1.00 0.00 O ATOM 521 CB VAL A 33 -0.136 -6.849 -3.253 1.00 0.00 C ATOM 522 CG1 VAL A 33 1.000 -7.868 -3.139 1.00 0.00 C ATOM 523 CG2 VAL A 33 0.155 -5.890 -4.410 1.00 0.00 C ATOM 0 H VAL A 33 -2.299 -5.678 -3.226 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.455 -7.975 -4.530 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.213 -6.286 -2.323 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.939 -7.347 -2.952 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.794 -8.551 -2.315 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.077 -8.433 -4.068 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.095 -5.370 -4.224 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.230 -6.454 -5.340 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.652 -5.162 -4.491 1.00 0.00 H new ATOM 533 N LEU A 34 -1.889 -8.403 -1.277 1.00 0.00 N ATOM 534 CA LEU A 34 -2.060 -9.425 -0.252 1.00 0.00 C ATOM 535 C LEU A 34 -3.296 -10.270 -0.546 1.00 0.00 C ATOM 536 O LEU A 34 -3.292 -11.483 -0.339 1.00 0.00 O ATOM 537 CB LEU A 34 -2.203 -8.768 1.122 1.00 0.00 C ATOM 538 CG LEU A 34 -0.873 -8.857 1.874 1.00 0.00 C ATOM 539 CD1 LEU A 34 -0.878 -7.867 3.040 1.00 0.00 C ATOM 540 CD2 LEU A 34 -0.684 -10.278 2.414 1.00 0.00 C ATOM 0 H LEU A 34 -2.005 -7.445 -0.948 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.181 -10.070 -0.255 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.499 -7.725 1.009 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.989 -9.262 1.693 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.056 -8.615 1.194 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.069 -7.931 3.575 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.011 -6.855 2.658 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.696 -8.109 3.719 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.263 -10.341 2.949 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.501 -10.521 3.093 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.679 -10.985 1.584 1.00 0.00 H new ATOM 552 N ALA A 35 -4.351 -9.619 -1.030 1.00 0.00 N ATOM 553 CA ALA A 35 -5.588 -10.323 -1.347 1.00 0.00 C ATOM 554 C ALA A 35 -5.349 -11.354 -2.445 1.00 0.00 C ATOM 555 O ALA A 35 -5.872 -12.467 -2.392 1.00 0.00 O ATOM 556 CB ALA A 35 -6.653 -9.324 -1.801 1.00 0.00 C ATOM 0 H ALA A 35 -4.374 -8.615 -1.209 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.934 -10.839 -0.451 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.575 -9.856 -2.036 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.842 -8.606 -1.003 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.302 -8.796 -2.688 1.00 0.00 H new ATOM 562 N LEU A 36 -4.553 -10.975 -3.440 1.00 0.00 N ATOM 563 CA LEU A 36 -4.250 -11.876 -4.546 1.00 0.00 C ATOM 564 C LEU A 36 -3.421 -13.062 -4.062 1.00 0.00 C ATOM 565 O LEU A 36 -3.688 -14.207 -4.426 1.00 0.00 O ATOM 566 CB LEU A 36 -3.481 -11.124 -5.636 1.00 0.00 C ATOM 567 CG LEU A 36 -3.652 -11.847 -6.973 1.00 0.00 C ATOM 568 CD1 LEU A 36 -4.929 -11.360 -7.663 1.00 0.00 C ATOM 569 CD2 LEU A 36 -2.447 -11.551 -7.868 1.00 0.00 C ATOM 0 H LEU A 36 -4.110 -10.059 -3.503 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.190 -12.248 -4.954 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.848 -10.101 -5.714 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.424 -11.065 -5.375 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.723 -12.920 -6.797 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.048 -11.877 -8.615 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.789 -11.569 -7.027 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.861 -10.286 -7.839 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.567 -12.065 -8.821 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.378 -10.477 -8.041 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.537 -11.899 -7.380 1.00 0.00 H new ATOM 581 N LEU A 37 -2.415 -12.778 -3.242 1.00 0.00 N ATOM 582 CA LEU A 37 -1.555 -13.832 -2.715 1.00 0.00 C ATOM 583 C LEU A 37 -2.378 -14.866 -1.957 1.00 0.00 C ATOM 584 O LEU A 37 -2.150 -16.069 -2.082 1.00 0.00 O ATOM 585 CB LEU A 37 -0.504 -13.226 -1.781 1.00 0.00 C ATOM 586 CG LEU A 37 0.895 -13.616 -2.262 1.00 0.00 C ATOM 587 CD1 LEU A 37 1.945 -12.950 -1.372 1.00 0.00 C ATOM 588 CD2 LEU A 37 1.054 -15.136 -2.185 1.00 0.00 C ATOM 0 H LEU A 37 -2.176 -11.837 -2.930 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.058 -14.324 -3.551 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.603 -12.141 -1.761 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.661 -13.580 -0.762 1.00 0.00 H new ATOM 0 HG LEU A 37 1.030 -13.286 -3.292 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.942 -13.228 -1.715 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.832 -11.867 -1.424 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.811 -13.280 -0.342 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.050 -15.415 -2.527 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.919 -15.464 -1.154 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.306 -15.613 -2.818 1.00 0.00 H new ATOM 600 N SER A 38 -3.340 -14.391 -1.173 1.00 0.00 N ATOM 601 CA SER A 38 -4.195 -15.286 -0.400 1.00 0.00 C ATOM 602 C SER A 38 -5.005 -16.184 -1.328 1.00 0.00 C ATOM 603 O SER A 38 -5.118 -17.388 -1.098 1.00 0.00 O ATOM 604 CB SER A 38 -5.140 -14.471 0.482 1.00 0.00 C ATOM 605 OG SER A 38 -4.385 -13.767 1.458 1.00 0.00 O ATOM 0 H SER A 38 -3.547 -13.399 -1.056 1.00 0.00 H new ATOM 0 HA SER A 38 -3.562 -15.912 0.230 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.710 -13.770 -0.128 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.860 -15.129 0.968 1.00 0.00 H new ATOM 0 HG SER A 38 -3.970 -12.981 1.046 1.00 0.00 H new ATOM 611 N HIS A 39 -5.569 -15.590 -2.375 1.00 0.00 N ATOM 612 CA HIS A 39 -6.368 -16.348 -3.331 1.00 0.00 C ATOM 613 C HIS A 39 -5.540 -17.470 -3.951 1.00 0.00 C ATOM 614 O HIS A 39 -6.012 -18.599 -4.093 1.00 0.00 O ATOM 615 CB HIS A 39 -6.880 -15.420 -4.435 1.00 0.00 C ATOM 616 CG HIS A 39 -8.348 -15.664 -4.656 1.00 0.00 C ATOM 617 ND1 HIS A 39 -9.313 -15.201 -3.779 1.00 0.00 N ATOM 618 CD2 HIS A 39 -9.029 -16.321 -5.651 1.00 0.00 C ATOM 619 CE1 HIS A 39 -10.512 -15.581 -4.255 1.00 0.00 C ATOM 620 NE2 HIS A 39 -10.395 -16.269 -5.395 1.00 0.00 N ATOM 0 H HIS A 39 -5.489 -14.594 -2.582 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.215 -16.786 -2.802 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.711 -14.380 -4.157 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.328 -15.597 -5.358 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.573 -16.804 -6.503 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -11.453 -15.358 -3.775 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -11.146 -16.670 -5.957 1.00 0.00 H new ATOM 628 N ARG A 40 -4.303 -17.153 -4.317 1.00 0.00 N ATOM 629 CA ARG A 40 -3.418 -18.143 -4.920 1.00 0.00 C ATOM 630 C ARG A 40 -3.123 -19.270 -3.935 1.00 0.00 C ATOM 631 O ARG A 40 -3.155 -20.447 -4.294 1.00 0.00 O ATOM 632 CB ARG A 40 -2.107 -17.481 -5.347 1.00 0.00 C ATOM 633 CG ARG A 40 -1.344 -18.419 -6.285 1.00 0.00 C ATOM 634 CD ARG A 40 -1.722 -18.113 -7.735 1.00 0.00 C ATOM 635 NE ARG A 40 -1.371 -16.736 -8.068 1.00 0.00 N ATOM 636 CZ ARG A 40 -0.122 -16.400 -8.374 1.00 0.00 C ATOM 637 NH1 ARG A 40 0.816 -17.308 -8.380 1.00 0.00 N ATOM 638 NH2 ARG A 40 0.167 -15.162 -8.668 1.00 0.00 N ATOM 0 H ARG A 40 -3.892 -16.226 -4.208 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.916 -18.561 -5.795 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.311 -16.535 -5.848 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.500 -17.253 -4.471 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.270 -18.296 -6.145 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.579 -19.457 -6.048 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.206 -18.800 -8.406 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.791 -18.269 -7.880 1.00 0.00 H new ATOM 0 HE ARG A 40 -2.097 -16.019 -8.066 1.00 0.00 H new ATOM 0 HH11 ARG A 40 0.590 -18.276 -8.150 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.774 -17.050 -8.615 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.566 -14.452 -8.663 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.125 -14.904 -8.903 1.00 0.00 H new ATOM 652 N ARG A 41 -2.837 -18.901 -2.691 1.00 0.00 N ATOM 653 CA ARG A 41 -2.538 -19.890 -1.661 1.00 0.00 C ATOM 654 C ARG A 41 -3.720 -20.834 -1.466 1.00 0.00 C ATOM 655 O ARG A 41 -3.547 -22.047 -1.358 1.00 0.00 O ATOM 656 CB ARG A 41 -2.222 -19.187 -0.339 1.00 0.00 C ATOM 657 CG ARG A 41 -0.811 -18.596 -0.400 1.00 0.00 C ATOM 658 CD ARG A 41 -0.511 -17.856 0.904 1.00 0.00 C ATOM 659 NE ARG A 41 -0.109 -18.802 1.942 1.00 0.00 N ATOM 660 CZ ARG A 41 -0.321 -18.543 3.229 1.00 0.00 C ATOM 661 NH1 ARG A 41 -0.896 -17.428 3.584 1.00 0.00 N ATOM 662 NH2 ARG A 41 0.047 -19.404 4.136 1.00 0.00 N ATOM 0 H ARG A 41 -2.806 -17.932 -2.373 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.672 -20.470 -1.981 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.950 -18.398 -0.151 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.297 -19.893 0.488 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.080 -19.389 -0.557 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.727 -17.913 -1.246 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.281 -17.125 0.742 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.393 -17.303 1.228 1.00 0.00 H new ATOM 0 HE ARG A 41 0.342 -19.677 1.675 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -1.183 -16.754 2.874 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.058 -17.230 4.571 1.00 0.00 H new ATOM 0 HH21 ARG A 41 0.497 -20.276 3.858 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -0.115 -19.206 5.123 1.00 0.00 H new ATOM 676 N ALA A 42 -4.922 -20.268 -1.424 1.00 0.00 N ATOM 677 CA ALA A 42 -6.127 -21.071 -1.243 1.00 0.00 C ATOM 678 C ALA A 42 -6.253 -22.104 -2.359 1.00 0.00 C ATOM 679 O ALA A 42 -6.576 -23.265 -2.111 1.00 0.00 O ATOM 680 CB ALA A 42 -7.361 -20.167 -1.239 1.00 0.00 C ATOM 0 H ALA A 42 -5.088 -19.265 -1.512 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.056 -21.591 -0.288 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -8.256 -20.774 -1.103 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.283 -19.448 -0.423 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.424 -19.634 -2.188 1.00 0.00 H new ATOM 686 N LEU A 43 -5.995 -21.673 -3.587 1.00 0.00 N ATOM 687 CA LEU A 43 -6.083 -22.571 -4.732 1.00 0.00 C ATOM 688 C LEU A 43 -5.063 -23.698 -4.607 1.00 0.00 C ATOM 689 O LEU A 43 -5.382 -24.866 -4.828 1.00 0.00 O ATOM 690 CB LEU A 43 -5.832 -21.794 -6.028 1.00 0.00 C ATOM 691 CG LEU A 43 -6.824 -22.249 -7.100 1.00 0.00 C ATOM 692 CD1 LEU A 43 -6.559 -21.485 -8.398 1.00 0.00 C ATOM 693 CD2 LEU A 43 -6.655 -23.751 -7.348 1.00 0.00 C ATOM 0 H LEU A 43 -5.725 -20.716 -3.815 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.084 -23.002 -4.756 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.940 -20.724 -5.849 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.810 -21.959 -6.370 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.841 -22.049 -6.762 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -7.266 -21.809 -9.162 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.680 -20.416 -8.222 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.542 -21.684 -8.736 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -7.362 -24.075 -8.112 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.638 -23.952 -7.686 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.845 -24.296 -6.423 1.00 0.00 H new ATOM 705 N LYS A 44 -3.834 -23.341 -4.256 1.00 0.00 N ATOM 706 CA LYS A 44 -2.776 -24.333 -4.109 1.00 0.00 C ATOM 707 C LYS A 44 -3.167 -25.386 -3.077 1.00 0.00 C ATOM 708 O LYS A 44 -2.894 -26.573 -3.252 1.00 0.00 O ATOM 709 CB LYS A 44 -1.475 -23.649 -3.679 1.00 0.00 C ATOM 710 CG LYS A 44 -0.293 -24.275 -4.425 1.00 0.00 C ATOM 711 CD LYS A 44 1.001 -23.569 -4.012 1.00 0.00 C ATOM 712 CE LYS A 44 1.664 -22.958 -5.248 1.00 0.00 C ATOM 713 NZ LYS A 44 2.091 -24.048 -6.172 1.00 0.00 N ATOM 0 H LYS A 44 -3.546 -22.380 -4.069 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.627 -24.824 -5.071 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.527 -22.581 -3.891 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.336 -23.754 -2.603 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.228 -25.339 -4.198 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.441 -24.187 -5.501 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.786 -22.791 -3.279 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.678 -24.277 -3.535 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.968 -22.289 -5.754 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.525 -22.358 -4.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.888 -23.718 -6.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.386 -24.877 -5.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.297 -24.310 -6.791 1.00 0.00 H new ATOM 727 N GLN A 45 -3.804 -24.943 -2.000 1.00 0.00 N ATOM 728 CA GLN A 45 -4.227 -25.856 -0.946 1.00 0.00 C ATOM 729 C GLN A 45 -5.294 -26.815 -1.462 1.00 0.00 C ATOM 730 O GLN A 45 -5.280 -28.004 -1.144 1.00 0.00 O ATOM 731 CB GLN A 45 -4.781 -25.064 0.240 1.00 0.00 C ATOM 732 CG GLN A 45 -5.361 -26.030 1.274 1.00 0.00 C ATOM 733 CD GLN A 45 -5.365 -25.378 2.652 1.00 0.00 C ATOM 734 OE1 GLN A 45 -4.348 -25.378 3.344 1.00 0.00 O ATOM 735 NE2 GLN A 45 -6.457 -24.818 3.096 1.00 0.00 N ATOM 0 H GLN A 45 -4.038 -23.964 -1.834 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.361 -26.434 -0.624 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.991 -24.464 0.691 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.552 -24.372 -0.100 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -6.376 -26.311 0.992 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -4.772 -26.947 1.298 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.300 -24.818 2.522 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.467 -24.380 4.017 1.00 0.00 H new ATOM 744 N LYS A 46 -6.221 -26.290 -2.256 1.00 0.00 N ATOM 745 CA LYS A 46 -7.293 -27.111 -2.810 1.00 0.00 C ATOM 746 C LYS A 46 -6.732 -28.147 -3.775 1.00 0.00 C ATOM 747 O LYS A 46 -7.265 -29.251 -3.897 1.00 0.00 O ATOM 748 CB LYS A 46 -8.306 -26.224 -3.537 1.00 0.00 C ATOM 749 CG LYS A 46 -9.653 -26.944 -3.607 1.00 0.00 C ATOM 750 CD LYS A 46 -10.658 -26.075 -4.366 1.00 0.00 C ATOM 751 CE LYS A 46 -12.013 -26.786 -4.424 1.00 0.00 C ATOM 752 NZ LYS A 46 -12.175 -27.438 -5.754 1.00 0.00 N ATOM 0 H LYS A 46 -6.253 -25.308 -2.529 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.789 -27.630 -1.990 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -8.416 -25.274 -3.014 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.951 -25.995 -4.542 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.538 -27.906 -4.107 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -10.020 -27.149 -2.601 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -10.764 -25.109 -3.872 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -10.295 -25.879 -5.375 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -12.079 -27.531 -3.631 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -12.818 -26.071 -4.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -13.095 -27.921 -5.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -12.130 -26.717 -6.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -11.413 -28.132 -5.896 1.00 0.00 H new