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 62:sc= 1.25 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.136 K(o=-0.14,f=-1.2!) USER MOD Single : A 46 LYS NZ :NH3+ -151:sc= -0.0368 (180deg=-0.436) USER MOD ----------------------------------------------------------------- ATOM 360 N LEU A 24 -3.831 6.926 0.447 1.00 0.00 N ATOM 361 CA LEU A 24 -4.988 6.043 0.365 1.00 0.00 C ATOM 362 C LEU A 24 -4.828 5.063 -0.791 1.00 0.00 C ATOM 363 O LEU A 24 -5.156 3.885 -0.669 1.00 0.00 O ATOM 364 CB LEU A 24 -6.261 6.870 0.172 1.00 0.00 C ATOM 365 CG LEU A 24 -7.128 6.780 1.430 1.00 0.00 C ATOM 366 CD1 LEU A 24 -6.344 7.310 2.633 1.00 0.00 C ATOM 367 CD2 LEU A 24 -8.392 7.623 1.239 1.00 0.00 C ATOM 0 HA LEU A 24 -5.063 5.479 1.294 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.004 7.910 -0.031 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.817 6.505 -0.692 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.404 5.740 1.605 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.963 7.245 3.528 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.442 6.713 2.771 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.067 8.350 2.458 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.010 7.560 2.134 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.113 8.662 1.063 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.953 7.248 0.383 1.00 0.00 H new ATOM 379 N VAL A 25 -4.318 5.560 -1.912 1.00 0.00 N ATOM 380 CA VAL A 25 -4.118 4.718 -3.086 1.00 0.00 C ATOM 381 C VAL A 25 -3.055 3.660 -2.808 1.00 0.00 C ATOM 382 O VAL A 25 -3.221 2.492 -3.156 1.00 0.00 O ATOM 383 CB VAL A 25 -3.687 5.575 -4.275 1.00 0.00 C ATOM 384 CG1 VAL A 25 -3.398 4.674 -5.477 1.00 0.00 C ATOM 385 CG2 VAL A 25 -4.808 6.556 -4.633 1.00 0.00 C ATOM 0 H VAL A 25 -4.037 6.533 -2.033 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.059 4.221 -3.320 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.787 6.131 -4.012 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.091 5.286 -6.325 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.600 3.976 -5.225 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -4.298 4.117 -5.739 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.500 7.167 -5.481 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.708 6.000 -4.894 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.015 7.200 -3.778 1.00 0.00 H new ATOM 395 N VAL A 26 -1.962 4.079 -2.179 1.00 0.00 N ATOM 396 CA VAL A 26 -0.876 3.157 -1.860 1.00 0.00 C ATOM 397 C VAL A 26 -1.391 1.982 -1.035 1.00 0.00 C ATOM 398 O VAL A 26 -1.007 0.835 -1.265 1.00 0.00 O ATOM 399 CB VAL A 26 0.218 3.888 -1.082 1.00 0.00 C ATOM 400 CG1 VAL A 26 1.346 2.911 -0.744 1.00 0.00 C ATOM 401 CG2 VAL A 26 0.773 5.032 -1.934 1.00 0.00 C ATOM 0 H VAL A 26 -1.804 5.042 -1.882 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.465 2.775 -2.795 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.201 4.291 -0.160 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.126 3.433 -0.189 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.952 2.096 -0.136 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.765 2.506 -1.665 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.553 5.553 -1.379 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.191 4.629 -2.856 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.030 5.729 -2.174 1.00 0.00 H new ATOM 411 N ILE A 27 -2.262 2.276 -0.076 1.00 0.00 N ATOM 412 CA ILE A 27 -2.823 1.235 0.777 1.00 0.00 C ATOM 413 C ILE A 27 -3.745 0.321 -0.026 1.00 0.00 C ATOM 414 O ILE A 27 -3.722 -0.897 0.137 1.00 0.00 O ATOM 415 CB ILE A 27 -3.606 1.869 1.928 1.00 0.00 C ATOM 416 CG1 ILE A 27 -2.626 2.507 2.917 1.00 0.00 C ATOM 417 CG2 ILE A 27 -4.423 0.794 2.646 1.00 0.00 C ATOM 418 CD1 ILE A 27 -3.278 3.731 3.563 1.00 0.00 C ATOM 0 H ILE A 27 -2.593 3.219 0.129 1.00 0.00 H new ATOM 0 HA ILE A 27 -2.003 0.641 1.179 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.278 2.631 1.533 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.344 1.785 3.683 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.711 2.799 2.402 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.980 1.247 3.466 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -5.119 0.336 1.943 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.753 0.031 3.041 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.581 4.185 4.267 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.538 4.455 2.791 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.181 3.426 4.092 1.00 0.00 H new ATOM 430 N LEU A 28 -4.555 0.920 -0.893 1.00 0.00 N ATOM 431 CA LEU A 28 -5.480 0.148 -1.714 1.00 0.00 C ATOM 432 C LEU A 28 -4.718 -0.798 -2.638 1.00 0.00 C ATOM 433 O LEU A 28 -5.153 -1.924 -2.881 1.00 0.00 O ATOM 434 CB LEU A 28 -6.348 1.092 -2.548 1.00 0.00 C ATOM 435 CG LEU A 28 -7.781 1.078 -2.009 1.00 0.00 C ATOM 436 CD1 LEU A 28 -7.778 1.515 -0.543 1.00 0.00 C ATOM 437 CD2 LEU A 28 -8.641 2.042 -2.827 1.00 0.00 C ATOM 0 H LEU A 28 -4.590 1.928 -1.044 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.116 -0.443 -1.055 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.944 2.104 -2.510 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.338 0.784 -3.593 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.190 0.071 -2.087 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.798 1.505 -0.158 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.164 0.829 0.040 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.370 2.523 -0.465 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.662 2.033 -2.444 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.233 3.050 -2.749 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.642 1.731 -3.872 1.00 0.00 H new ATOM 449 N VAL A 29 -3.581 -0.331 -3.145 1.00 0.00 N ATOM 450 CA VAL A 29 -2.765 -1.143 -4.040 1.00 0.00 C ATOM 451 C VAL A 29 -2.239 -2.377 -3.315 1.00 0.00 C ATOM 452 O VAL A 29 -2.280 -3.487 -3.846 1.00 0.00 O ATOM 453 CB VAL A 29 -1.589 -0.319 -4.566 1.00 0.00 C ATOM 454 CG1 VAL A 29 -0.535 -1.253 -5.162 1.00 0.00 C ATOM 455 CG2 VAL A 29 -2.084 0.645 -5.648 1.00 0.00 C ATOM 0 H VAL A 29 -3.206 0.598 -2.953 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.387 -1.464 -4.876 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.149 0.248 -3.745 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.303 -0.665 -5.537 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.181 -1.940 -4.393 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.974 -1.821 -5.982 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.246 1.232 -6.023 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.525 0.077 -6.467 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.834 1.313 -5.225 1.00 0.00 H new ATOM 465 N LEU A 30 -1.745 -2.176 -2.098 1.00 0.00 N ATOM 466 CA LEU A 30 -1.212 -3.281 -1.312 1.00 0.00 C ATOM 467 C LEU A 30 -2.322 -4.264 -0.953 1.00 0.00 C ATOM 468 O LEU A 30 -2.111 -5.477 -0.944 1.00 0.00 O ATOM 469 CB LEU A 30 -0.562 -2.748 -0.032 1.00 0.00 C ATOM 470 CG LEU A 30 0.897 -3.205 0.030 1.00 0.00 C ATOM 471 CD1 LEU A 30 1.553 -2.642 1.291 1.00 0.00 C ATOM 472 CD2 LEU A 30 0.956 -4.735 0.066 1.00 0.00 C ATOM 0 H LEU A 30 -1.703 -1.266 -1.638 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.461 -3.799 -1.909 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.614 -1.659 -0.011 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.105 -3.110 0.841 1.00 0.00 H new ATOM 0 HG LEU A 30 1.427 -2.843 -0.851 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.592 -2.967 1.336 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.514 -1.553 1.266 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.021 -3.004 2.171 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.996 -5.058 0.110 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.425 -5.099 0.946 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.489 -5.138 -0.832 1.00 0.00 H new ATOM 484 N LEU A 31 -3.502 -3.732 -0.657 1.00 0.00 N ATOM 485 CA LEU A 31 -4.636 -4.572 -0.297 1.00 0.00 C ATOM 486 C LEU A 31 -4.914 -5.592 -1.395 1.00 0.00 C ATOM 487 O LEU A 31 -5.067 -6.783 -1.127 1.00 0.00 O ATOM 488 CB LEU A 31 -5.878 -3.704 -0.075 1.00 0.00 C ATOM 489 CG LEU A 31 -6.296 -3.760 1.397 1.00 0.00 C ATOM 490 CD1 LEU A 31 -7.365 -2.702 1.665 1.00 0.00 C ATOM 491 CD2 LEU A 31 -6.861 -5.148 1.712 1.00 0.00 C ATOM 0 H LEU A 31 -3.697 -2.731 -0.659 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.396 -5.103 0.624 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.669 -2.674 -0.364 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.694 -4.053 -0.707 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.429 -3.567 2.029 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.662 -2.742 2.713 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.964 -1.714 1.439 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.233 -2.894 1.034 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.159 -5.190 2.760 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.728 -5.340 1.080 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.098 -5.903 1.521 1.00 0.00 H new ATOM 503 N THR A 32 -4.979 -5.119 -2.633 1.00 0.00 N ATOM 504 CA THR A 32 -5.240 -6.004 -3.761 1.00 0.00 C ATOM 505 C THR A 32 -4.133 -7.046 -3.890 1.00 0.00 C ATOM 506 O THR A 32 -4.399 -8.224 -4.124 1.00 0.00 O ATOM 507 CB THR A 32 -5.327 -5.190 -5.051 1.00 0.00 C ATOM 508 OG1 THR A 32 -4.841 -3.876 -4.813 1.00 0.00 O ATOM 509 CG2 THR A 32 -6.781 -5.125 -5.521 1.00 0.00 C ATOM 0 H THR A 32 -4.856 -4.137 -2.880 1.00 0.00 H new ATOM 0 HA THR A 32 -6.187 -6.515 -3.588 1.00 0.00 H new ATOM 0 HB THR A 32 -4.722 -5.666 -5.823 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.898 -3.919 -4.549 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.840 -4.544 -6.441 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.149 -6.134 -5.705 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.391 -4.651 -4.752 1.00 0.00 H new ATOM 517 N VAL A 33 -2.891 -6.603 -3.738 1.00 0.00 N ATOM 518 CA VAL A 33 -1.750 -7.509 -3.841 1.00 0.00 C ATOM 519 C VAL A 33 -1.861 -8.624 -2.807 1.00 0.00 C ATOM 520 O VAL A 33 -1.622 -9.793 -3.112 1.00 0.00 O ATOM 521 CB VAL A 33 -0.448 -6.736 -3.625 1.00 0.00 C ATOM 522 CG1 VAL A 33 0.707 -7.718 -3.425 1.00 0.00 C ATOM 523 CG2 VAL A 33 -0.166 -5.864 -4.853 1.00 0.00 C ATOM 0 H VAL A 33 -2.648 -5.632 -3.545 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.747 -7.951 -4.838 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.544 -6.106 -2.741 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.633 -7.164 -3.271 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.508 -8.341 -2.553 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.804 -8.350 -4.308 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.762 -5.312 -4.702 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.072 -6.497 -5.735 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.987 -5.162 -4.997 1.00 0.00 H new ATOM 533 N LEU A 34 -2.226 -8.256 -1.585 1.00 0.00 N ATOM 534 CA LEU A 34 -2.361 -9.236 -0.517 1.00 0.00 C ATOM 535 C LEU A 34 -3.536 -10.166 -0.793 1.00 0.00 C ATOM 536 O LEU A 34 -3.504 -11.343 -0.432 1.00 0.00 O ATOM 537 CB LEU A 34 -2.572 -8.522 0.823 1.00 0.00 C ATOM 538 CG LEU A 34 -1.327 -8.677 1.698 1.00 0.00 C ATOM 539 CD1 LEU A 34 -1.397 -7.691 2.866 1.00 0.00 C ATOM 540 CD2 LEU A 34 -1.261 -10.106 2.245 1.00 0.00 C ATOM 0 H LEU A 34 -2.432 -7.295 -1.311 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.447 -9.828 -0.471 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.778 -7.465 0.653 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.440 -8.938 1.334 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.438 -8.473 1.101 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.510 -7.802 3.489 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.445 -6.673 2.480 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.287 -7.895 3.462 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.374 -10.216 2.868 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.151 -10.309 2.841 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.211 -10.811 1.415 1.00 0.00 H new ATOM 552 N ALA A 35 -4.568 -9.635 -1.436 1.00 0.00 N ATOM 553 CA ALA A 35 -5.747 -10.431 -1.755 1.00 0.00 C ATOM 554 C ALA A 35 -5.424 -11.459 -2.833 1.00 0.00 C ATOM 555 O ALA A 35 -5.906 -12.591 -2.791 1.00 0.00 O ATOM 556 CB ALA A 35 -6.878 -9.520 -2.234 1.00 0.00 C ATOM 0 H ALA A 35 -4.613 -8.664 -1.745 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.063 -10.956 -0.854 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.755 -10.122 -2.470 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.128 -8.807 -1.448 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.558 -8.980 -3.125 1.00 0.00 H new ATOM 562 N LEU A 36 -4.605 -11.056 -3.799 1.00 0.00 N ATOM 563 CA LEU A 36 -4.224 -11.949 -4.886 1.00 0.00 C ATOM 564 C LEU A 36 -3.396 -13.113 -4.354 1.00 0.00 C ATOM 565 O LEU A 36 -3.541 -14.249 -4.805 1.00 0.00 O ATOM 566 CB LEU A 36 -3.418 -11.180 -5.936 1.00 0.00 C ATOM 567 CG LEU A 36 -4.273 -10.968 -7.187 1.00 0.00 C ATOM 568 CD1 LEU A 36 -3.602 -9.939 -8.098 1.00 0.00 C ATOM 569 CD2 LEU A 36 -4.415 -12.296 -7.938 1.00 0.00 C ATOM 0 H LEU A 36 -4.195 -10.123 -3.851 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.131 -12.343 -5.345 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.101 -10.218 -5.533 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.514 -11.732 -6.191 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.259 -10.606 -6.895 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.212 -9.789 -8.989 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.499 -8.994 -7.565 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.616 -10.300 -8.390 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.024 -12.146 -8.830 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.428 -12.657 -8.229 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.894 -13.031 -7.291 1.00 0.00 H new ATOM 581 N LEU A 37 -2.530 -12.824 -3.393 1.00 0.00 N ATOM 582 CA LEU A 37 -1.684 -13.858 -2.814 1.00 0.00 C ATOM 583 C LEU A 37 -2.518 -14.838 -2.001 1.00 0.00 C ATOM 584 O LEU A 37 -2.271 -16.043 -2.022 1.00 0.00 O ATOM 585 CB LEU A 37 -0.612 -13.221 -1.920 1.00 0.00 C ATOM 586 CG LEU A 37 0.778 -13.440 -2.522 1.00 0.00 C ATOM 587 CD1 LEU A 37 1.076 -14.939 -2.587 1.00 0.00 C ATOM 588 CD2 LEU A 37 0.823 -12.842 -3.932 1.00 0.00 C ATOM 0 H LEU A 37 -2.395 -11.892 -3.001 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.199 -14.401 -3.625 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.805 -12.154 -1.812 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.656 -13.655 -0.921 1.00 0.00 H new ATOM 0 HG LEU A 37 1.527 -12.951 -1.899 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.066 -15.095 -3.016 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.045 -15.360 -1.582 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.329 -15.432 -3.210 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.813 -12.997 -4.362 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.075 -13.329 -4.558 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.613 -11.774 -3.881 1.00 0.00 H new ATOM 600 N SER A 38 -3.504 -14.315 -1.282 1.00 0.00 N ATOM 601 CA SER A 38 -4.367 -15.157 -0.465 1.00 0.00 C ATOM 602 C SER A 38 -5.094 -16.176 -1.336 1.00 0.00 C ATOM 603 O SER A 38 -5.163 -17.358 -0.999 1.00 0.00 O ATOM 604 CB SER A 38 -5.386 -14.291 0.273 1.00 0.00 C ATOM 605 OG SER A 38 -5.350 -14.604 1.659 1.00 0.00 O ATOM 0 H SER A 38 -3.724 -13.320 -1.248 1.00 0.00 H new ATOM 0 HA SER A 38 -3.751 -15.690 0.260 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.162 -13.235 0.121 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.385 -14.465 -0.125 1.00 0.00 H new ATOM 0 HG SER A 38 -6.001 -14.049 2.137 1.00 0.00 H new ATOM 611 N HIS A 39 -5.636 -15.709 -2.459 1.00 0.00 N ATOM 612 CA HIS A 39 -6.358 -16.588 -3.371 1.00 0.00 C ATOM 613 C HIS A 39 -5.421 -17.642 -3.951 1.00 0.00 C ATOM 614 O HIS A 39 -5.776 -18.817 -4.044 1.00 0.00 O ATOM 615 CB HIS A 39 -6.977 -15.771 -4.507 1.00 0.00 C ATOM 616 CG HIS A 39 -8.456 -15.628 -4.273 1.00 0.00 C ATOM 617 ND1 HIS A 39 -9.027 -14.433 -3.865 1.00 0.00 N ATOM 618 CD2 HIS A 39 -9.494 -16.520 -4.386 1.00 0.00 C ATOM 619 CE1 HIS A 39 -10.352 -14.636 -3.748 1.00 0.00 C ATOM 620 NE2 HIS A 39 -10.691 -15.891 -4.054 1.00 0.00 N ATOM 0 H HIS A 39 -5.589 -14.734 -2.756 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.149 -17.088 -2.813 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.509 -14.788 -4.559 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.795 -16.261 -5.463 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.397 -17.553 -4.687 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -11.056 -13.876 -3.443 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -11.625 -16.300 -4.046 1.00 0.00 H new ATOM 628 N ARG A 40 -4.224 -17.211 -4.340 1.00 0.00 N ATOM 629 CA ARG A 40 -3.241 -18.125 -4.910 1.00 0.00 C ATOM 630 C ARG A 40 -2.936 -19.258 -3.935 1.00 0.00 C ATOM 631 O ARG A 40 -2.864 -20.424 -4.325 1.00 0.00 O ATOM 632 CB ARG A 40 -1.952 -17.370 -5.237 1.00 0.00 C ATOM 633 CG ARG A 40 -2.161 -16.524 -6.496 1.00 0.00 C ATOM 634 CD ARG A 40 -1.768 -17.338 -7.729 1.00 0.00 C ATOM 635 NE ARG A 40 -0.352 -17.685 -7.676 1.00 0.00 N ATOM 636 CZ ARG A 40 0.585 -16.792 -7.977 1.00 0.00 C ATOM 637 NH1 ARG A 40 0.244 -15.582 -8.328 1.00 0.00 N ATOM 638 NH2 ARG A 40 1.845 -17.126 -7.923 1.00 0.00 N ATOM 0 H ARG A 40 -3.914 -16.242 -4.271 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.655 -18.549 -5.825 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.670 -16.732 -4.400 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.134 -18.074 -5.391 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.203 -16.213 -6.569 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.561 -15.616 -6.440 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -2.370 -18.245 -7.781 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.975 -16.765 -8.633 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.077 -18.629 -7.403 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.741 -15.322 -8.371 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.963 -14.896 -8.559 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.111 -18.072 -7.650 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.565 -16.441 -8.154 1.00 0.00 H new ATOM 652 N ARG A 41 -2.756 -18.907 -2.666 1.00 0.00 N ATOM 653 CA ARG A 41 -2.459 -19.903 -1.644 1.00 0.00 C ATOM 654 C ARG A 41 -3.620 -20.879 -1.489 1.00 0.00 C ATOM 655 O ARG A 41 -3.425 -22.095 -1.470 1.00 0.00 O ATOM 656 CB ARG A 41 -2.191 -19.213 -0.304 1.00 0.00 C ATOM 657 CG ARG A 41 -1.565 -20.214 0.669 1.00 0.00 C ATOM 658 CD ARG A 41 -0.056 -19.976 0.753 1.00 0.00 C ATOM 659 NE ARG A 41 0.225 -18.823 1.602 1.00 0.00 N ATOM 660 CZ ARG A 41 1.368 -18.153 1.495 1.00 0.00 C ATOM 661 NH1 ARG A 41 2.260 -18.523 0.619 1.00 0.00 N ATOM 662 NH2 ARG A 41 1.596 -17.126 2.268 1.00 0.00 N ATOM 0 H ARG A 41 -2.810 -17.948 -2.323 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.573 -20.457 -1.953 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.524 -18.363 -0.447 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.121 -18.822 0.108 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.015 -20.107 1.656 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -1.764 -21.233 0.336 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.438 -20.861 1.154 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.350 -19.810 -0.245 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.468 -18.526 2.289 1.00 0.00 H new ATOM 0 HH11 ARG A 41 2.080 -19.326 0.016 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.137 -18.009 0.536 1.00 0.00 H new ATOM 0 HH21 ARG A 41 0.897 -16.838 2.953 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.473 -16.611 2.187 1.00 0.00 H new ATOM 676 N ALA A 42 -4.829 -20.339 -1.376 1.00 0.00 N ATOM 677 CA ALA A 42 -6.015 -21.173 -1.222 1.00 0.00 C ATOM 678 C ALA A 42 -6.084 -22.216 -2.333 1.00 0.00 C ATOM 679 O ALA A 42 -6.309 -23.399 -2.075 1.00 0.00 O ATOM 680 CB ALA A 42 -7.273 -20.304 -1.260 1.00 0.00 C ATOM 0 H ALA A 42 -5.013 -19.336 -1.388 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.954 -21.684 -0.261 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -8.154 -20.935 -1.144 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.238 -19.577 -0.448 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.325 -19.780 -2.214 1.00 0.00 H new ATOM 686 N LEU A 43 -5.889 -21.771 -3.569 1.00 0.00 N ATOM 687 CA LEU A 43 -5.932 -22.678 -4.710 1.00 0.00 C ATOM 688 C LEU A 43 -4.899 -23.788 -4.552 1.00 0.00 C ATOM 689 O LEU A 43 -5.180 -24.956 -4.816 1.00 0.00 O ATOM 690 CB LEU A 43 -5.661 -21.903 -6.002 1.00 0.00 C ATOM 691 CG LEU A 43 -6.928 -21.161 -6.430 1.00 0.00 C ATOM 692 CD1 LEU A 43 -6.544 -19.888 -7.187 1.00 0.00 C ATOM 693 CD2 LEU A 43 -7.762 -22.063 -7.347 1.00 0.00 C ATOM 0 H LEU A 43 -5.701 -20.797 -3.806 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.924 -23.127 -4.757 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.847 -21.195 -5.849 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.345 -22.587 -6.789 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.510 -20.899 -5.546 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -7.447 -19.360 -7.492 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.949 -19.245 -6.539 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.962 -20.151 -8.070 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -8.665 -21.535 -7.653 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -7.178 -22.324 -8.230 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -8.036 -22.972 -6.812 1.00 0.00 H new ATOM 705 N LYS A 44 -3.701 -23.417 -4.118 1.00 0.00 N ATOM 706 CA LYS A 44 -2.635 -24.394 -3.929 1.00 0.00 C ATOM 707 C LYS A 44 -3.030 -25.416 -2.867 1.00 0.00 C ATOM 708 O LYS A 44 -2.796 -26.614 -3.026 1.00 0.00 O ATOM 709 CB LYS A 44 -1.347 -23.684 -3.506 1.00 0.00 C ATOM 710 CG LYS A 44 -0.159 -24.629 -3.689 1.00 0.00 C ATOM 711 CD LYS A 44 1.139 -23.885 -3.367 1.00 0.00 C ATOM 712 CE LYS A 44 2.331 -24.818 -3.591 1.00 0.00 C ATOM 713 NZ LYS A 44 3.258 -24.207 -4.586 1.00 0.00 N ATOM 0 H LYS A 44 -3.444 -22.456 -3.892 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.469 -24.914 -4.873 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.203 -22.783 -4.102 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.418 -23.369 -2.465 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.266 -25.495 -3.036 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.132 -25.003 -4.713 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.231 -23.002 -3.999 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.125 -23.537 -2.334 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.853 -24.992 -2.650 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.985 -25.788 -3.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.069 -24.840 -4.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.756 -24.063 -5.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.597 -23.291 -4.228 1.00 0.00 H new ATOM 727 N GLN A 45 -3.629 -24.934 -1.785 1.00 0.00 N ATOM 728 CA GLN A 45 -4.051 -25.817 -0.702 1.00 0.00 C ATOM 729 C GLN A 45 -5.109 -26.799 -1.194 1.00 0.00 C ATOM 730 O GLN A 45 -5.114 -27.967 -0.804 1.00 0.00 O ATOM 731 CB GLN A 45 -4.614 -24.990 0.457 1.00 0.00 C ATOM 732 CG GLN A 45 -3.470 -24.285 1.185 1.00 0.00 C ATOM 733 CD GLN A 45 -2.810 -25.242 2.171 1.00 0.00 C ATOM 734 OE1 GLN A 45 -3.494 -26.035 2.820 1.00 0.00 O ATOM 735 NE2 GLN A 45 -1.514 -25.217 2.323 1.00 0.00 N ATOM 0 H GLN A 45 -3.833 -23.946 -1.633 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.184 -26.380 -0.357 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.327 -24.256 0.081 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.156 -25.635 1.148 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -2.734 -23.928 0.464 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.849 -23.410 1.713 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -0.950 -24.560 1.784 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -1.065 -25.855 2.980 1.00 0.00 H new ATOM 744 N LYS A 46 -6.001 -26.317 -2.050 1.00 0.00 N ATOM 745 CA LYS A 46 -7.061 -27.162 -2.590 1.00 0.00 C ATOM 746 C LYS A 46 -6.480 -28.235 -3.503 1.00 0.00 C ATOM 747 O LYS A 46 -7.009 -29.342 -3.591 1.00 0.00 O ATOM 748 CB LYS A 46 -8.063 -26.309 -3.373 1.00 0.00 C ATOM 749 CG LYS A 46 -9.478 -26.560 -2.844 1.00 0.00 C ATOM 750 CD LYS A 46 -9.583 -26.090 -1.389 1.00 0.00 C ATOM 751 CE LYS A 46 -10.833 -25.230 -1.218 1.00 0.00 C ATOM 752 NZ LYS A 46 -10.674 -23.964 -1.990 1.00 0.00 N ATOM 0 H LYS A 46 -6.013 -25.353 -2.384 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.571 -27.648 -1.758 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.810 -25.253 -3.276 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -8.012 -26.553 -4.434 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -10.205 -26.030 -3.460 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -9.717 -27.621 -2.910 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.627 -26.950 -0.721 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.696 -25.519 -1.116 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.712 -25.773 -1.566 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -10.993 -25.008 -0.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -11.219 -23.206 -1.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.669 -23.699 -2.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -11.024 -24.102 -2.960 1.00 0.00 H new