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 54:sc= 0.524 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.292 X(o=-0.29,f=-0.49) USER MOD Single : A 44 LYS NZ :NH3+ -148:sc= -0.162 (180deg=-0.884) USER MOD Single : A 45 GLN : amide:sc= -0.0152 X(o=-0.015,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 360 N LEU A 24 -4.299 6.882 0.262 1.00 0.00 N ATOM 361 CA LEU A 24 -5.513 6.149 -0.065 1.00 0.00 C ATOM 362 C LEU A 24 -5.272 5.211 -1.241 1.00 0.00 C ATOM 363 O LEU A 24 -5.710 4.062 -1.231 1.00 0.00 O ATOM 364 CB LEU A 24 -6.642 7.130 -0.408 1.00 0.00 C ATOM 365 CG LEU A 24 -7.740 7.066 0.658 1.00 0.00 C ATOM 366 CD1 LEU A 24 -8.338 5.656 0.694 1.00 0.00 C ATOM 367 CD2 LEU A 24 -7.138 7.405 2.024 1.00 0.00 C ATOM 0 HA LEU A 24 -5.802 5.556 0.802 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.246 8.143 -0.472 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.059 6.888 -1.385 1.00 0.00 H new ATOM 0 HG LEU A 24 -8.525 7.783 0.418 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -9.119 5.611 1.453 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.764 5.417 -0.280 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.557 4.935 0.935 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.916 7.361 2.786 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.354 6.687 2.264 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.715 8.409 1.996 1.00 0.00 H new ATOM 379 N VAL A 25 -4.575 5.710 -2.253 1.00 0.00 N ATOM 380 CA VAL A 25 -4.282 4.905 -3.432 1.00 0.00 C ATOM 381 C VAL A 25 -3.401 3.717 -3.060 1.00 0.00 C ATOM 382 O VAL A 25 -3.633 2.594 -3.511 1.00 0.00 O ATOM 383 CB VAL A 25 -3.574 5.760 -4.485 1.00 0.00 C ATOM 384 CG1 VAL A 25 -3.226 4.898 -5.700 1.00 0.00 C ATOM 385 CG2 VAL A 25 -4.498 6.900 -4.919 1.00 0.00 C ATOM 0 H VAL A 25 -4.205 6.660 -2.282 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.222 4.533 -3.840 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.659 6.172 -4.060 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.722 5.510 -6.448 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.568 4.085 -5.393 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -4.140 4.484 -6.126 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.995 7.510 -5.669 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.413 6.486 -5.342 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.745 7.517 -4.055 1.00 0.00 H new ATOM 395 N VAL A 26 -2.389 3.972 -2.237 1.00 0.00 N ATOM 396 CA VAL A 26 -1.478 2.915 -1.811 1.00 0.00 C ATOM 397 C VAL A 26 -2.249 1.775 -1.153 1.00 0.00 C ATOM 398 O VAL A 26 -2.077 0.610 -1.511 1.00 0.00 O ATOM 399 CB VAL A 26 -0.451 3.475 -0.827 1.00 0.00 C ATOM 400 CG1 VAL A 26 0.315 2.323 -0.176 1.00 0.00 C ATOM 401 CG2 VAL A 26 0.531 4.381 -1.573 1.00 0.00 C ATOM 0 H VAL A 26 -2.180 4.894 -1.854 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.963 2.529 -2.691 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.965 4.051 -0.057 1.00 0.00 H new ATOM 0 HG11 VAL A 26 1.047 2.723 0.525 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.383 1.677 0.357 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.828 1.746 -0.946 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.263 4.780 -0.871 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.044 3.805 -2.344 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.013 5.204 -2.036 1.00 0.00 H new ATOM 411 N ILE A 27 -3.096 2.120 -0.189 1.00 0.00 N ATOM 412 CA ILE A 27 -3.886 1.116 0.512 1.00 0.00 C ATOM 413 C ILE A 27 -4.702 0.295 -0.480 1.00 0.00 C ATOM 414 O ILE A 27 -4.796 -0.926 -0.358 1.00 0.00 O ATOM 415 CB ILE A 27 -4.824 1.796 1.510 1.00 0.00 C ATOM 416 CG1 ILE A 27 -4.057 2.107 2.798 1.00 0.00 C ATOM 417 CG2 ILE A 27 -5.995 0.865 1.830 1.00 0.00 C ATOM 418 CD1 ILE A 27 -4.857 3.099 3.643 1.00 0.00 C ATOM 0 H ILE A 27 -3.252 3.079 0.122 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.208 0.451 1.047 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.204 2.721 1.077 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.885 1.190 3.361 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -3.078 2.523 2.559 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -6.662 1.351 2.541 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.542 0.640 0.914 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -5.616 -0.061 2.263 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -4.310 3.320 4.560 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.007 4.020 3.079 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.825 2.666 3.893 1.00 0.00 H new ATOM 430 N LEU A 28 -5.290 0.972 -1.461 1.00 0.00 N ATOM 431 CA LEU A 28 -6.096 0.295 -2.468 1.00 0.00 C ATOM 432 C LEU A 28 -5.288 -0.796 -3.159 1.00 0.00 C ATOM 433 O LEU A 28 -5.742 -1.933 -3.286 1.00 0.00 O ATOM 434 CB LEU A 28 -6.588 1.308 -3.505 1.00 0.00 C ATOM 435 CG LEU A 28 -8.120 1.278 -3.567 1.00 0.00 C ATOM 436 CD1 LEU A 28 -8.618 2.387 -4.495 1.00 0.00 C ATOM 437 CD2 LEU A 28 -8.590 -0.082 -4.100 1.00 0.00 C ATOM 0 H LEU A 28 -5.224 1.983 -1.579 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.952 -0.166 -1.974 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.244 2.308 -3.242 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.170 1.074 -4.484 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.522 1.433 -2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.707 2.364 -4.538 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.290 3.354 -4.115 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.212 2.234 -5.495 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.679 -0.099 -4.143 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.185 -0.241 -5.100 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.240 -0.873 -3.437 1.00 0.00 H new ATOM 449 N VAL A 29 -4.085 -0.444 -3.600 1.00 0.00 N ATOM 450 CA VAL A 29 -3.220 -1.402 -4.278 1.00 0.00 C ATOM 451 C VAL A 29 -2.787 -2.507 -3.319 1.00 0.00 C ATOM 452 O VAL A 29 -2.766 -3.683 -3.679 1.00 0.00 O ATOM 453 CB VAL A 29 -1.983 -0.691 -4.827 1.00 0.00 C ATOM 454 CG1 VAL A 29 -1.134 -1.685 -5.620 1.00 0.00 C ATOM 455 CG2 VAL A 29 -2.420 0.453 -5.745 1.00 0.00 C ATOM 0 H VAL A 29 -3.689 0.491 -3.501 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.780 -1.848 -5.100 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.396 -0.291 -4.000 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.252 -1.179 -6.012 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.824 -2.501 -4.967 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.720 -2.085 -6.447 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.539 0.961 -6.137 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.006 0.052 -6.572 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.026 1.161 -5.180 1.00 0.00 H new ATOM 465 N LEU A 30 -2.441 -2.118 -2.097 1.00 0.00 N ATOM 466 CA LEU A 30 -2.009 -3.084 -1.093 1.00 0.00 C ATOM 467 C LEU A 30 -3.119 -4.085 -0.798 1.00 0.00 C ATOM 468 O LEU A 30 -2.874 -5.288 -0.696 1.00 0.00 O ATOM 469 CB LEU A 30 -1.616 -2.360 0.197 1.00 0.00 C ATOM 470 CG LEU A 30 -0.248 -2.857 0.666 1.00 0.00 C ATOM 471 CD1 LEU A 30 0.132 -2.149 1.968 1.00 0.00 C ATOM 472 CD2 LEU A 30 -0.310 -4.368 0.910 1.00 0.00 C ATOM 0 H LEU A 30 -2.451 -1.149 -1.779 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.145 -3.622 -1.484 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.585 -1.284 0.027 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.364 -2.539 0.969 1.00 0.00 H new ATOM 0 HG LEU A 30 0.498 -2.641 -0.099 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.107 -2.503 2.303 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.175 -1.073 1.798 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.615 -2.366 2.732 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.665 -4.723 1.244 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.056 -4.583 1.675 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.583 -4.875 -0.015 1.00 0.00 H new ATOM 484 N LEU A 31 -4.341 -3.581 -0.658 1.00 0.00 N ATOM 485 CA LEU A 31 -5.483 -4.440 -0.373 1.00 0.00 C ATOM 486 C LEU A 31 -5.671 -5.466 -1.485 1.00 0.00 C ATOM 487 O LEU A 31 -5.894 -6.647 -1.220 1.00 0.00 O ATOM 488 CB LEU A 31 -6.752 -3.593 -0.236 1.00 0.00 C ATOM 489 CG LEU A 31 -7.677 -4.216 0.812 1.00 0.00 C ATOM 490 CD1 LEU A 31 -8.941 -3.369 0.949 1.00 0.00 C ATOM 491 CD2 LEU A 31 -8.062 -5.633 0.376 1.00 0.00 C ATOM 0 H LEU A 31 -4.564 -2.589 -0.737 1.00 0.00 H new ATOM 0 HA LEU A 31 -5.295 -4.966 0.563 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.492 -2.575 0.054 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.264 -3.530 -1.196 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.160 -4.256 1.771 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.598 -3.814 1.696 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -8.671 -2.360 1.259 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.457 -3.328 -0.010 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.721 -6.077 1.122 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.577 -5.591 -0.584 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.162 -6.241 0.279 1.00 0.00 H new ATOM 503 N THR A 32 -5.583 -5.009 -2.727 1.00 0.00 N ATOM 504 CA THR A 32 -5.751 -5.901 -3.866 1.00 0.00 C ATOM 505 C THR A 32 -4.743 -7.044 -3.805 1.00 0.00 C ATOM 506 O THR A 32 -5.097 -8.207 -3.993 1.00 0.00 O ATOM 507 CB THR A 32 -5.560 -5.127 -5.169 1.00 0.00 C ATOM 508 OG1 THR A 32 -4.772 -3.972 -4.920 1.00 0.00 O ATOM 509 CG2 THR A 32 -6.921 -4.704 -5.727 1.00 0.00 C ATOM 0 H THR A 32 -5.398 -4.036 -2.970 1.00 0.00 H new ATOM 0 HA THR A 32 -6.759 -6.314 -3.831 1.00 0.00 H new ATOM 0 HB THR A 32 -5.057 -5.765 -5.896 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.940 -4.234 -4.473 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.778 -4.152 -6.656 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.526 -5.590 -5.920 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.430 -4.068 -5.002 1.00 0.00 H new ATOM 517 N VAL A 33 -3.484 -6.704 -3.543 1.00 0.00 N ATOM 518 CA VAL A 33 -2.435 -7.713 -3.458 1.00 0.00 C ATOM 519 C VAL A 33 -2.811 -8.789 -2.446 1.00 0.00 C ATOM 520 O VAL A 33 -2.730 -9.982 -2.735 1.00 0.00 O ATOM 521 CB VAL A 33 -1.115 -7.059 -3.045 1.00 0.00 C ATOM 522 CG1 VAL A 33 -0.076 -8.143 -2.754 1.00 0.00 C ATOM 523 CG2 VAL A 33 -0.614 -6.163 -4.181 1.00 0.00 C ATOM 0 H VAL A 33 -3.168 -5.747 -3.387 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.319 -8.176 -4.438 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.272 -6.458 -2.149 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.864 -7.676 -2.460 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.433 -8.781 -1.946 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.082 -8.745 -3.649 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.327 -5.696 -3.888 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.457 -6.764 -5.077 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.354 -5.390 -4.388 1.00 0.00 H new ATOM 533 N LEU A 34 -3.224 -8.359 -1.259 1.00 0.00 N ATOM 534 CA LEU A 34 -3.612 -9.296 -0.211 1.00 0.00 C ATOM 535 C LEU A 34 -4.714 -10.223 -0.708 1.00 0.00 C ATOM 536 O LEU A 34 -4.719 -11.413 -0.397 1.00 0.00 O ATOM 537 CB LEU A 34 -4.102 -8.527 1.018 1.00 0.00 C ATOM 538 CG LEU A 34 -2.916 -8.181 1.926 1.00 0.00 C ATOM 539 CD1 LEU A 34 -3.135 -6.806 2.555 1.00 0.00 C ATOM 540 CD2 LEU A 34 -2.804 -9.236 3.030 1.00 0.00 C ATOM 0 H LEU A 34 -3.299 -7.375 -0.999 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.743 -9.896 0.059 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.611 -7.615 0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.828 -9.126 1.567 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.998 -8.165 1.338 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.291 -6.562 3.200 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.220 -6.056 1.769 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.051 -6.818 3.146 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.962 -8.995 3.679 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.723 -9.248 3.617 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.647 -10.217 2.581 1.00 0.00 H new ATOM 552 N ALA A 35 -5.645 -9.672 -1.479 1.00 0.00 N ATOM 553 CA ALA A 35 -6.746 -10.468 -2.008 1.00 0.00 C ATOM 554 C ALA A 35 -6.226 -11.533 -2.968 1.00 0.00 C ATOM 555 O ALA A 35 -6.532 -12.717 -2.823 1.00 0.00 O ATOM 556 CB ALA A 35 -7.739 -9.562 -2.735 1.00 0.00 C ATOM 0 H ALA A 35 -5.660 -8.689 -1.749 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.247 -10.962 -1.175 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.559 -10.163 -3.128 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -8.133 -8.821 -2.039 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.234 -9.055 -3.557 1.00 0.00 H new ATOM 562 N LEU A 36 -5.442 -11.102 -3.948 1.00 0.00 N ATOM 563 CA LEU A 36 -4.885 -12.026 -4.930 1.00 0.00 C ATOM 564 C LEU A 36 -4.030 -13.083 -4.242 1.00 0.00 C ATOM 565 O LEU A 36 -4.018 -14.246 -4.644 1.00 0.00 O ATOM 566 CB LEU A 36 -4.037 -11.260 -5.947 1.00 0.00 C ATOM 567 CG LEU A 36 -3.923 -12.076 -7.237 1.00 0.00 C ATOM 568 CD1 LEU A 36 -5.034 -11.663 -8.203 1.00 0.00 C ATOM 569 CD2 LEU A 36 -2.561 -11.817 -7.884 1.00 0.00 C ATOM 0 H LEU A 36 -5.178 -10.126 -4.085 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.708 -12.520 -5.446 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.489 -10.291 -6.156 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.045 -11.067 -5.538 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.020 -13.137 -7.006 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.952 -12.244 -9.121 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.004 -11.847 -7.742 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.938 -10.602 -8.435 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.478 -12.398 -8.803 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.464 -10.756 -8.115 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.769 -12.113 -7.196 1.00 0.00 H new ATOM 581 N LEU A 37 -3.308 -12.671 -3.207 1.00 0.00 N ATOM 582 CA LEU A 37 -2.450 -13.592 -2.477 1.00 0.00 C ATOM 583 C LEU A 37 -3.278 -14.672 -1.793 1.00 0.00 C ATOM 584 O LEU A 37 -2.948 -15.855 -1.863 1.00 0.00 O ATOM 585 CB LEU A 37 -1.631 -12.827 -1.428 1.00 0.00 C ATOM 586 CG LEU A 37 -0.162 -12.760 -1.858 1.00 0.00 C ATOM 587 CD1 LEU A 37 0.431 -14.173 -1.908 1.00 0.00 C ATOM 588 CD2 LEU A 37 -0.068 -12.113 -3.244 1.00 0.00 C ATOM 0 H LEU A 37 -3.300 -11.713 -2.857 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.774 -14.068 -3.188 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.030 -11.820 -1.307 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.713 -13.321 -0.460 1.00 0.00 H new ATOM 0 HG LEU A 37 0.398 -12.164 -1.138 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.476 -14.119 -2.214 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.366 -14.630 -0.921 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.126 -14.776 -2.625 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.976 -12.064 -3.553 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.631 -12.709 -3.963 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.482 -11.106 -3.204 1.00 0.00 H new ATOM 600 N SER A 38 -4.351 -14.258 -1.133 1.00 0.00 N ATOM 601 CA SER A 38 -5.217 -15.201 -0.440 1.00 0.00 C ATOM 602 C SER A 38 -5.757 -16.244 -1.413 1.00 0.00 C ATOM 603 O SER A 38 -5.850 -17.426 -1.082 1.00 0.00 O ATOM 604 CB SER A 38 -6.382 -14.455 0.210 1.00 0.00 C ATOM 605 OG SER A 38 -6.856 -15.203 1.322 1.00 0.00 O ATOM 0 H SER A 38 -4.641 -13.283 -1.063 1.00 0.00 H new ATOM 0 HA SER A 38 -4.634 -15.706 0.330 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.060 -13.465 0.533 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.184 -14.309 -0.513 1.00 0.00 H new ATOM 0 HG SER A 38 -7.602 -14.727 1.742 1.00 0.00 H new ATOM 611 N HIS A 39 -6.110 -15.797 -2.616 1.00 0.00 N ATOM 612 CA HIS A 39 -6.640 -16.701 -3.630 1.00 0.00 C ATOM 613 C HIS A 39 -5.574 -17.699 -4.072 1.00 0.00 C ATOM 614 O HIS A 39 -5.852 -18.890 -4.225 1.00 0.00 O ATOM 615 CB HIS A 39 -7.125 -15.900 -4.841 1.00 0.00 C ATOM 616 CG HIS A 39 -8.628 -15.943 -4.901 1.00 0.00 C ATOM 617 ND1 HIS A 39 -9.340 -17.122 -4.744 1.00 0.00 N ATOM 618 CD2 HIS A 39 -9.567 -14.962 -5.102 1.00 0.00 C ATOM 619 CE1 HIS A 39 -10.648 -16.824 -4.850 1.00 0.00 C ATOM 620 NE2 HIS A 39 -10.841 -15.520 -5.070 1.00 0.00 N ATOM 0 H HIS A 39 -6.039 -14.823 -2.910 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.476 -17.250 -3.197 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.783 -14.868 -4.769 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.702 -16.313 -5.757 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.350 -13.916 -5.261 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -11.444 -17.549 -4.767 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -11.732 -15.037 -5.189 1.00 0.00 H new ATOM 628 N ARG A 40 -4.357 -17.207 -4.275 1.00 0.00 N ATOM 629 CA ARG A 40 -3.258 -18.066 -4.699 1.00 0.00 C ATOM 630 C ARG A 40 -2.890 -19.052 -3.594 1.00 0.00 C ATOM 631 O ARG A 40 -2.642 -20.229 -3.857 1.00 0.00 O ATOM 632 CB ARG A 40 -2.037 -17.214 -5.052 1.00 0.00 C ATOM 633 CG ARG A 40 -1.643 -17.464 -6.509 1.00 0.00 C ATOM 634 CD ARG A 40 -0.359 -16.698 -6.830 1.00 0.00 C ATOM 635 NE ARG A 40 -0.531 -15.911 -8.045 1.00 0.00 N ATOM 636 CZ ARG A 40 -0.398 -16.463 -9.246 1.00 0.00 C ATOM 637 NH1 ARG A 40 -0.108 -17.731 -9.354 1.00 0.00 N ATOM 638 NH2 ARG A 40 -0.558 -15.738 -10.321 1.00 0.00 N ATOM 0 H ARG A 40 -4.108 -16.225 -4.154 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.578 -18.626 -5.578 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.261 -16.158 -4.901 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.205 -17.461 -4.392 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.495 -18.530 -6.679 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.445 -17.144 -7.174 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.100 -16.043 -5.998 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.468 -17.397 -6.955 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.757 -14.919 -7.972 1.00 0.00 H new ATOM 0 HH11 ARG A 40 0.017 -18.299 -8.516 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.006 -18.154 -10.277 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.785 -14.747 -10.239 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.456 -16.163 -11.243 1.00 0.00 H new ATOM 652 N ARG A 41 -2.858 -18.563 -2.358 1.00 0.00 N ATOM 653 CA ARG A 41 -2.518 -19.409 -1.221 1.00 0.00 C ATOM 654 C ARG A 41 -3.434 -20.630 -1.169 1.00 0.00 C ATOM 655 O ARG A 41 -2.973 -21.756 -0.973 1.00 0.00 O ATOM 656 CB ARG A 41 -2.649 -18.616 0.079 1.00 0.00 C ATOM 657 CG ARG A 41 -1.955 -19.373 1.213 1.00 0.00 C ATOM 658 CD ARG A 41 -2.317 -18.731 2.554 1.00 0.00 C ATOM 659 NE ARG A 41 -3.762 -18.748 2.746 1.00 0.00 N ATOM 660 CZ ARG A 41 -4.349 -17.925 3.611 1.00 0.00 C ATOM 661 NH1 ARG A 41 -3.631 -17.086 4.304 1.00 0.00 N ATOM 662 NH2 ARG A 41 -5.644 -17.959 3.766 1.00 0.00 N ATOM 0 H ARG A 41 -3.062 -17.592 -2.120 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.488 -19.745 -1.338 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.203 -17.628 -0.039 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.701 -18.464 0.320 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.259 -20.420 1.205 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.875 -19.354 1.069 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.828 -19.269 3.367 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.951 -17.705 2.585 1.00 0.00 H new ATOM 0 HE ARG A 41 -4.332 -19.401 2.209 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -2.619 -17.060 4.183 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.082 -16.455 4.967 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -6.205 -18.616 3.224 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.095 -17.328 4.429 1.00 0.00 H new ATOM 676 N ALA A 42 -4.730 -20.399 -1.346 1.00 0.00 N ATOM 677 CA ALA A 42 -5.699 -21.487 -1.318 1.00 0.00 C ATOM 678 C ALA A 42 -5.477 -22.431 -2.496 1.00 0.00 C ATOM 679 O ALA A 42 -5.376 -23.645 -2.321 1.00 0.00 O ATOM 680 CB ALA A 42 -7.120 -20.923 -1.375 1.00 0.00 C ATOM 0 H ALA A 42 -5.131 -19.476 -1.509 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.566 -22.043 -0.390 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.838 -21.743 -1.354 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.288 -20.271 -0.517 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.248 -20.352 -2.295 1.00 0.00 H new ATOM 686 N LEU A 43 -5.402 -21.863 -3.693 1.00 0.00 N ATOM 687 CA LEU A 43 -5.191 -22.665 -4.895 1.00 0.00 C ATOM 688 C LEU A 43 -4.053 -23.656 -4.686 1.00 0.00 C ATOM 689 O LEU A 43 -4.139 -24.811 -5.099 1.00 0.00 O ATOM 690 CB LEU A 43 -4.864 -21.754 -6.080 1.00 0.00 C ATOM 691 CG LEU A 43 -6.022 -21.770 -7.079 1.00 0.00 C ATOM 692 CD1 LEU A 43 -7.278 -21.206 -6.414 1.00 0.00 C ATOM 693 CD2 LEU A 43 -5.660 -20.910 -8.293 1.00 0.00 C ATOM 0 H LEU A 43 -5.483 -20.860 -3.859 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.106 -23.219 -5.103 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.687 -20.737 -5.731 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.947 -22.089 -6.566 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.209 -22.795 -7.400 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -8.103 -21.217 -7.126 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -7.537 -21.816 -5.549 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.091 -20.182 -6.092 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -6.485 -20.921 -9.006 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.473 -19.886 -7.970 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.765 -21.310 -8.768 1.00 0.00 H new ATOM 705 N LYS A 44 -2.987 -23.197 -4.041 1.00 0.00 N ATOM 706 CA LYS A 44 -1.836 -24.054 -3.781 1.00 0.00 C ATOM 707 C LYS A 44 -2.195 -25.145 -2.777 1.00 0.00 C ATOM 708 O LYS A 44 -1.990 -26.330 -3.033 1.00 0.00 O ATOM 709 CB LYS A 44 -0.676 -23.220 -3.237 1.00 0.00 C ATOM 710 CG LYS A 44 0.386 -23.049 -4.324 1.00 0.00 C ATOM 711 CD LYS A 44 1.503 -22.139 -3.811 1.00 0.00 C ATOM 712 CE LYS A 44 2.853 -22.650 -4.316 1.00 0.00 C ATOM 713 NZ LYS A 44 3.129 -23.991 -3.725 1.00 0.00 N ATOM 0 H LYS A 44 -2.895 -22.243 -3.691 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.538 -24.523 -4.719 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.037 -22.245 -2.911 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.242 -23.708 -2.364 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.794 -24.020 -4.604 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.062 -22.621 -5.221 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.339 -21.117 -4.152 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.496 -22.116 -2.721 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.846 -22.715 -5.404 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.644 -21.951 -4.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.154 -24.107 -3.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.649 -24.071 -2.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.777 -24.731 -4.365 1.00 0.00 H new ATOM 727 N GLN A 45 -2.730 -24.736 -1.633 1.00 0.00 N ATOM 728 CA GLN A 45 -3.112 -25.688 -0.596 1.00 0.00 C ATOM 729 C GLN A 45 -4.236 -26.594 -1.087 1.00 0.00 C ATOM 730 O GLN A 45 -4.514 -27.633 -0.488 1.00 0.00 O ATOM 731 CB GLN A 45 -3.567 -24.940 0.659 1.00 0.00 C ATOM 732 CG GLN A 45 -2.454 -23.999 1.124 1.00 0.00 C ATOM 733 CD GLN A 45 -2.094 -24.296 2.576 1.00 0.00 C ATOM 734 OE1 GLN A 45 -2.263 -23.440 3.445 1.00 0.00 O ATOM 735 NE2 GLN A 45 -1.604 -25.464 2.893 1.00 0.00 N ATOM 0 H GLN A 45 -2.908 -23.759 -1.400 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.244 -26.303 -0.357 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.473 -24.372 0.448 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.812 -25.650 1.449 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -1.575 -24.120 0.491 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.777 -22.963 1.025 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -1.465 -26.172 2.172 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -1.360 -25.669 3.862 1.00 0.00 H new ATOM 744 N LYS A 46 -4.879 -26.193 -2.177 1.00 0.00 N ATOM 745 CA LYS A 46 -5.974 -26.978 -2.738 1.00 0.00 C ATOM 746 C LYS A 46 -5.432 -28.165 -3.527 1.00 0.00 C ATOM 747 O LYS A 46 -5.910 -29.290 -3.380 1.00 0.00 O ATOM 748 CB LYS A 46 -6.830 -26.103 -3.654 1.00 0.00 C ATOM 749 CG LYS A 46 -7.810 -25.284 -2.813 1.00 0.00 C ATOM 750 CD LYS A 46 -9.143 -26.027 -2.712 1.00 0.00 C ATOM 751 CE LYS A 46 -10.122 -25.207 -1.871 1.00 0.00 C ATOM 752 NZ LYS A 46 -11.332 -26.026 -1.583 1.00 0.00 N ATOM 0 H LYS A 46 -4.664 -25.336 -2.687 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.586 -27.350 -1.917 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.193 -25.439 -4.238 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.376 -26.726 -4.363 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -7.399 -25.116 -1.817 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -7.962 -24.304 -3.265 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.554 -26.195 -3.707 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.992 -27.007 -2.260 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -9.648 -24.898 -0.939 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -10.403 -24.298 -2.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -11.999 -25.470 -1.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -11.787 -26.300 -2.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -11.056 -26.881 -1.059 1.00 0.00 H new