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 180:sc= -0.144 USER MOD Single : A 38 SER OG : rot 180:sc= -0.271 USER MOD Single : A 39 HIS : no HD1:sc=-0.00785 X(o=-0.0079,f=-0.12) USER MOD Single : A 44 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.0048) USER MOD Single : A 45 GLN : amide:sc= -0.14 K(o=-0.14,f=-2.2!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 360 N LEU A 24 -4.151 6.945 -0.086 1.00 0.00 N ATOM 361 CA LEU A 24 -5.386 6.215 -0.348 1.00 0.00 C ATOM 362 C LEU A 24 -5.200 5.250 -1.513 1.00 0.00 C ATOM 363 O LEU A 24 -5.596 4.086 -1.437 1.00 0.00 O ATOM 364 CB LEU A 24 -6.513 7.199 -0.672 1.00 0.00 C ATOM 365 CG LEU A 24 -7.354 7.444 0.582 1.00 0.00 C ATOM 366 CD1 LEU A 24 -8.178 8.720 0.404 1.00 0.00 C ATOM 367 CD2 LEU A 24 -8.296 6.257 0.801 1.00 0.00 C ATOM 0 HA LEU A 24 -5.646 5.644 0.543 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.096 8.139 -1.033 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.139 6.801 -1.470 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.697 7.554 1.445 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.777 8.894 1.298 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.509 9.566 0.245 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.836 8.611 -0.458 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.897 6.429 1.694 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.952 6.149 -0.062 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.710 5.346 0.927 1.00 0.00 H new ATOM 379 N VAL A 25 -4.595 5.739 -2.590 1.00 0.00 N ATOM 380 CA VAL A 25 -4.376 4.913 -3.773 1.00 0.00 C ATOM 381 C VAL A 25 -3.514 3.702 -3.429 1.00 0.00 C ATOM 382 O VAL A 25 -3.807 2.581 -3.844 1.00 0.00 O ATOM 383 CB VAL A 25 -3.690 5.736 -4.864 1.00 0.00 C ATOM 384 CG1 VAL A 25 -3.425 4.849 -6.083 1.00 0.00 C ATOM 385 CG2 VAL A 25 -4.598 6.900 -5.270 1.00 0.00 C ATOM 0 H VAL A 25 -4.250 6.695 -2.669 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.344 4.565 -4.135 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.745 6.125 -4.485 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.936 5.436 -6.861 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.780 4.019 -5.795 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -4.370 4.460 -6.462 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.110 7.488 -6.048 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.543 6.510 -5.649 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.788 7.532 -4.403 1.00 0.00 H new ATOM 395 N VAL A 26 -2.451 3.936 -2.668 1.00 0.00 N ATOM 396 CA VAL A 26 -1.553 2.857 -2.273 1.00 0.00 C ATOM 397 C VAL A 26 -2.294 1.824 -1.432 1.00 0.00 C ATOM 398 O VAL A 26 -2.137 0.619 -1.631 1.00 0.00 O ATOM 399 CB VAL A 26 -0.378 3.422 -1.472 1.00 0.00 C ATOM 400 CG1 VAL A 26 0.297 2.293 -0.692 1.00 0.00 C ATOM 401 CG2 VAL A 26 0.634 4.055 -2.430 1.00 0.00 C ATOM 0 H VAL A 26 -2.191 4.857 -2.314 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.178 2.373 -3.175 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.742 4.178 -0.776 1.00 0.00 H new ATOM 0 HG11 VAL A 26 1.134 2.695 -0.121 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.423 1.841 -0.010 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.662 1.538 -1.388 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.471 4.458 -1.860 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.998 3.299 -3.126 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.154 4.859 -2.987 1.00 0.00 H new ATOM 411 N ILE A 27 -3.104 2.304 -0.493 1.00 0.00 N ATOM 412 CA ILE A 27 -3.871 1.411 0.368 1.00 0.00 C ATOM 413 C ILE A 27 -4.735 0.473 -0.467 1.00 0.00 C ATOM 414 O ILE A 27 -4.841 -0.718 -0.171 1.00 0.00 O ATOM 415 CB ILE A 27 -4.761 2.228 1.305 1.00 0.00 C ATOM 416 CG1 ILE A 27 -3.953 2.652 2.534 1.00 0.00 C ATOM 417 CG2 ILE A 27 -5.953 1.378 1.748 1.00 0.00 C ATOM 418 CD1 ILE A 27 -3.990 1.535 3.580 1.00 0.00 C ATOM 0 H ILE A 27 -3.245 3.297 -0.310 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.173 0.816 0.957 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.121 3.114 0.782 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.922 2.864 2.249 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.363 3.571 2.953 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -6.587 1.961 2.416 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.529 1.075 0.874 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -5.594 0.492 2.271 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.415 1.837 4.455 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.023 1.345 3.873 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.559 0.627 3.158 1.00 0.00 H new ATOM 430 N LEU A 28 -5.350 1.014 -1.512 1.00 0.00 N ATOM 431 CA LEU A 28 -6.200 0.214 -2.387 1.00 0.00 C ATOM 432 C LEU A 28 -5.372 -0.834 -3.124 1.00 0.00 C ATOM 433 O LEU A 28 -5.727 -2.013 -3.149 1.00 0.00 O ATOM 434 CB LEU A 28 -6.904 1.117 -3.401 1.00 0.00 C ATOM 435 CG LEU A 28 -8.403 0.815 -3.400 1.00 0.00 C ATOM 436 CD1 LEU A 28 -9.095 1.658 -4.473 1.00 0.00 C ATOM 437 CD2 LEU A 28 -8.623 -0.670 -3.700 1.00 0.00 C ATOM 0 H LEU A 28 -5.277 1.997 -1.774 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.946 -0.293 -1.774 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.733 2.164 -3.151 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.490 0.955 -4.396 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.821 1.056 -2.423 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -10.163 1.442 -4.472 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.938 2.716 -4.262 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.677 1.417 -5.451 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.691 -0.887 -3.700 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.204 -0.910 -4.677 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.130 -1.272 -2.937 1.00 0.00 H new ATOM 449 N VAL A 29 -4.269 -0.399 -3.722 1.00 0.00 N ATOM 450 CA VAL A 29 -3.398 -1.308 -4.456 1.00 0.00 C ATOM 451 C VAL A 29 -2.879 -2.410 -3.537 1.00 0.00 C ATOM 452 O VAL A 29 -2.788 -3.572 -3.934 1.00 0.00 O ATOM 453 CB VAL A 29 -2.218 -0.538 -5.049 1.00 0.00 C ATOM 454 CG1 VAL A 29 -1.289 -1.509 -5.781 1.00 0.00 C ATOM 455 CG2 VAL A 29 -2.740 0.510 -6.036 1.00 0.00 C ATOM 0 H VAL A 29 -3.958 0.572 -3.713 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.975 -1.763 -5.261 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.667 -0.044 -4.249 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.448 -0.959 -6.204 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.918 -2.256 -5.080 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.838 -2.004 -6.582 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.900 1.060 -6.460 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.290 0.014 -6.836 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.402 1.202 -5.515 1.00 0.00 H new ATOM 465 N LEU A 30 -2.540 -2.037 -2.308 1.00 0.00 N ATOM 466 CA LEU A 30 -2.027 -3.001 -1.341 1.00 0.00 C ATOM 467 C LEU A 30 -3.075 -4.069 -1.042 1.00 0.00 C ATOM 468 O LEU A 30 -2.771 -5.260 -1.015 1.00 0.00 O ATOM 469 CB LEU A 30 -1.639 -2.287 -0.045 1.00 0.00 C ATOM 470 CG LEU A 30 -0.684 -3.170 0.759 1.00 0.00 C ATOM 471 CD1 LEU A 30 0.762 -2.777 0.447 1.00 0.00 C ATOM 472 CD2 LEU A 30 -0.952 -2.980 2.253 1.00 0.00 C ATOM 0 H LEU A 30 -2.610 -1.081 -1.959 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.146 -3.481 -1.768 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.164 -1.332 -0.272 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.530 -2.068 0.543 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.842 -4.214 0.490 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.442 -3.407 1.021 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.954 -2.911 -0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.921 -1.733 0.716 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.272 -3.609 2.828 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.794 -1.935 2.521 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.981 -3.260 2.477 1.00 0.00 H new ATOM 484 N LEU A 31 -4.309 -3.632 -0.818 1.00 0.00 N ATOM 485 CA LEU A 31 -5.394 -4.558 -0.512 1.00 0.00 C ATOM 486 C LEU A 31 -5.545 -5.591 -1.623 1.00 0.00 C ATOM 487 O LEU A 31 -5.748 -6.777 -1.359 1.00 0.00 O ATOM 488 CB LEU A 31 -6.707 -3.791 -0.344 1.00 0.00 C ATOM 489 CG LEU A 31 -7.477 -4.349 0.852 1.00 0.00 C ATOM 490 CD1 LEU A 31 -6.754 -3.973 2.147 1.00 0.00 C ATOM 491 CD2 LEU A 31 -8.890 -3.763 0.868 1.00 0.00 C ATOM 0 H LEU A 31 -4.582 -2.650 -0.842 1.00 0.00 H new ATOM 0 HA LEU A 31 -5.154 -5.073 0.418 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.504 -2.730 -0.196 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.309 -3.877 -1.249 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.535 -5.434 0.771 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.304 -4.371 3.000 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.748 -4.392 2.137 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -6.695 -2.888 2.229 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.439 -4.161 1.721 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.833 -2.677 0.948 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.406 -4.032 -0.054 1.00 0.00 H new ATOM 503 N THR A 32 -5.446 -5.134 -2.867 1.00 0.00 N ATOM 504 CA THR A 32 -5.571 -6.028 -4.012 1.00 0.00 C ATOM 505 C THR A 32 -4.447 -7.060 -4.013 1.00 0.00 C ATOM 506 O THR A 32 -4.677 -8.243 -4.259 1.00 0.00 O ATOM 507 CB THR A 32 -5.527 -5.223 -5.313 1.00 0.00 C ATOM 508 OG1 THR A 32 -5.390 -3.842 -5.007 1.00 0.00 O ATOM 509 CG2 THR A 32 -6.820 -5.448 -6.099 1.00 0.00 C ATOM 0 H THR A 32 -5.281 -4.157 -3.107 1.00 0.00 H new ATOM 0 HA THR A 32 -6.526 -6.548 -3.939 1.00 0.00 H new ATOM 0 HB THR A 32 -4.679 -5.549 -5.915 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.360 -3.324 -5.838 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.787 -4.874 -7.025 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.924 -6.508 -6.332 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.671 -5.123 -5.500 1.00 0.00 H new ATOM 517 N VAL A 33 -3.232 -6.601 -3.734 1.00 0.00 N ATOM 518 CA VAL A 33 -2.079 -7.494 -3.700 1.00 0.00 C ATOM 519 C VAL A 33 -2.315 -8.635 -2.715 1.00 0.00 C ATOM 520 O VAL A 33 -2.058 -9.799 -3.026 1.00 0.00 O ATOM 521 CB VAL A 33 -0.826 -6.717 -3.291 1.00 0.00 C ATOM 522 CG1 VAL A 33 0.347 -7.683 -3.131 1.00 0.00 C ATOM 523 CG2 VAL A 33 -0.493 -5.686 -4.371 1.00 0.00 C ATOM 0 H VAL A 33 -3.020 -5.624 -3.530 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.938 -7.911 -4.697 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.007 -6.209 -2.344 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.239 -7.128 -2.840 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.110 -8.419 -2.362 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.530 -8.193 -4.077 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.399 -5.131 -4.082 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.312 -6.196 -5.317 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.329 -4.995 -4.485 1.00 0.00 H new ATOM 533 N LEU A 34 -2.803 -8.294 -1.527 1.00 0.00 N ATOM 534 CA LEU A 34 -3.070 -9.299 -0.504 1.00 0.00 C ATOM 535 C LEU A 34 -4.179 -10.243 -0.957 1.00 0.00 C ATOM 536 O LEU A 34 -4.121 -11.449 -0.713 1.00 0.00 O ATOM 537 CB LEU A 34 -3.479 -8.619 0.803 1.00 0.00 C ATOM 538 CG LEU A 34 -2.365 -8.786 1.836 1.00 0.00 C ATOM 539 CD1 LEU A 34 -1.064 -8.194 1.287 1.00 0.00 C ATOM 540 CD2 LEU A 34 -2.750 -8.056 3.125 1.00 0.00 C ATOM 0 H LEU A 34 -3.020 -7.337 -1.250 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.160 -9.876 -0.343 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.672 -7.560 0.629 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.405 -9.055 1.178 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.223 -9.846 2.046 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.270 -8.314 2.024 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.787 -8.712 0.369 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.207 -7.134 1.076 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.956 -8.175 3.862 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.893 -6.996 2.914 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.676 -8.476 3.518 1.00 0.00 H new ATOM 552 N ALA A 35 -5.189 -9.687 -1.618 1.00 0.00 N ATOM 553 CA ALA A 35 -6.313 -10.488 -2.091 1.00 0.00 C ATOM 554 C ALA A 35 -5.832 -11.576 -3.045 1.00 0.00 C ATOM 555 O ALA A 35 -6.195 -12.745 -2.902 1.00 0.00 O ATOM 556 CB ALA A 35 -7.329 -9.594 -2.805 1.00 0.00 C ATOM 0 H ALA A 35 -5.253 -8.693 -1.837 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.786 -10.959 -1.229 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.165 -10.200 -3.155 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.695 -8.835 -2.113 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.852 -9.109 -3.656 1.00 0.00 H new ATOM 562 N LEU A 36 -5.014 -11.186 -4.016 1.00 0.00 N ATOM 563 CA LEU A 36 -4.490 -12.138 -4.989 1.00 0.00 C ATOM 564 C LEU A 36 -3.622 -13.185 -4.301 1.00 0.00 C ATOM 565 O LEU A 36 -3.739 -14.381 -4.576 1.00 0.00 O ATOM 566 CB LEU A 36 -3.665 -11.402 -6.047 1.00 0.00 C ATOM 567 CG LEU A 36 -4.445 -11.354 -7.362 1.00 0.00 C ATOM 568 CD1 LEU A 36 -5.801 -10.687 -7.128 1.00 0.00 C ATOM 569 CD2 LEU A 36 -3.651 -10.551 -8.395 1.00 0.00 C ATOM 0 H LEU A 36 -4.701 -10.225 -4.150 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.331 -12.639 -5.468 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.440 -10.391 -5.709 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.711 -11.908 -6.196 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.600 -12.368 -7.730 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.356 -10.653 -8.065 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.366 -11.259 -6.392 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.649 -9.673 -6.760 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.205 -10.516 -9.333 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.496 -9.537 -8.027 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.685 -11.028 -8.562 1.00 0.00 H new ATOM 581 N LEU A 37 -2.751 -12.730 -3.407 1.00 0.00 N ATOM 582 CA LEU A 37 -1.868 -13.639 -2.685 1.00 0.00 C ATOM 583 C LEU A 37 -2.678 -14.657 -1.889 1.00 0.00 C ATOM 584 O LEU A 37 -2.356 -15.844 -1.872 1.00 0.00 O ATOM 585 CB LEU A 37 -0.967 -12.846 -1.735 1.00 0.00 C ATOM 586 CG LEU A 37 0.335 -13.615 -1.505 1.00 0.00 C ATOM 587 CD1 LEU A 37 1.374 -13.184 -2.543 1.00 0.00 C ATOM 588 CD2 LEU A 37 0.863 -13.312 -0.101 1.00 0.00 C ATOM 0 H LEU A 37 -2.638 -11.745 -3.166 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.253 -14.171 -3.411 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.752 -11.864 -2.156 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.477 -12.681 -0.786 1.00 0.00 H new ATOM 0 HG LEU A 37 0.147 -14.684 -1.602 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.302 -13.732 -2.379 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.999 -13.398 -3.544 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.563 -12.115 -2.447 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.791 -13.859 0.065 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.051 -12.242 -0.006 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.124 -13.618 0.640 1.00 0.00 H new ATOM 600 N SER A 38 -3.731 -14.183 -1.232 1.00 0.00 N ATOM 601 CA SER A 38 -4.588 -15.062 -0.445 1.00 0.00 C ATOM 602 C SER A 38 -5.197 -16.148 -1.328 1.00 0.00 C ATOM 603 O SER A 38 -5.157 -17.331 -0.989 1.00 0.00 O ATOM 604 CB SER A 38 -5.704 -14.253 0.213 1.00 0.00 C ATOM 605 OG SER A 38 -6.948 -14.596 -0.384 1.00 0.00 O ATOM 0 H SER A 38 -4.010 -13.202 -1.228 1.00 0.00 H new ATOM 0 HA SER A 38 -3.980 -15.534 0.326 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.733 -14.456 1.284 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.513 -13.186 0.096 1.00 0.00 H new ATOM 0 HG SER A 38 -7.666 -14.080 0.037 1.00 0.00 H new ATOM 611 N HIS A 39 -5.755 -15.737 -2.461 1.00 0.00 N ATOM 612 CA HIS A 39 -6.373 -16.683 -3.383 1.00 0.00 C ATOM 613 C HIS A 39 -5.350 -17.708 -3.863 1.00 0.00 C ATOM 614 O HIS A 39 -5.644 -18.899 -3.951 1.00 0.00 O ATOM 615 CB HIS A 39 -6.954 -15.937 -4.585 1.00 0.00 C ATOM 616 CG HIS A 39 -7.728 -16.898 -5.445 1.00 0.00 C ATOM 617 ND1 HIS A 39 -8.714 -17.724 -4.928 1.00 0.00 N ATOM 618 CD2 HIS A 39 -7.674 -17.174 -6.789 1.00 0.00 C ATOM 619 CE1 HIS A 39 -9.207 -18.452 -5.946 1.00 0.00 C ATOM 620 NE2 HIS A 39 -8.609 -18.157 -7.102 1.00 0.00 N ATOM 0 H HIS A 39 -5.792 -14.763 -2.762 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.174 -17.204 -2.858 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.604 -15.130 -4.246 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.152 -15.478 -5.164 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -7.008 -16.701 -7.495 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.992 -19.186 -5.841 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -8.797 -18.564 -8.018 1.00 0.00 H new ATOM 628 N ARG A 40 -4.147 -17.234 -4.174 1.00 0.00 N ATOM 629 CA ARG A 40 -3.093 -18.116 -4.661 1.00 0.00 C ATOM 630 C ARG A 40 -2.750 -19.172 -3.618 1.00 0.00 C ATOM 631 O ARG A 40 -2.593 -20.350 -3.939 1.00 0.00 O ATOM 632 CB ARG A 40 -1.841 -17.300 -4.995 1.00 0.00 C ATOM 633 CG ARG A 40 -0.922 -18.122 -5.900 1.00 0.00 C ATOM 634 CD ARG A 40 -1.137 -17.708 -7.356 1.00 0.00 C ATOM 635 NE ARG A 40 -0.627 -18.740 -8.254 1.00 0.00 N ATOM 636 CZ ARG A 40 -0.938 -18.740 -9.546 1.00 0.00 C ATOM 637 NH1 ARG A 40 -1.711 -17.809 -10.033 1.00 0.00 N ATOM 638 NH2 ARG A 40 -0.470 -19.674 -10.329 1.00 0.00 N ATOM 0 H ARG A 40 -3.880 -16.253 -4.098 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.452 -18.616 -5.561 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.121 -16.371 -5.491 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.317 -17.027 -4.079 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.119 -17.967 -5.617 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.130 -19.185 -5.778 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -2.199 -17.545 -7.543 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.631 -16.763 -7.552 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.022 -19.473 -7.884 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.078 -17.079 -9.422 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.949 -17.811 -11.025 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.134 -20.403 -9.949 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.708 -19.675 -11.321 1.00 0.00 H new ATOM 652 N ARG A 41 -2.637 -18.743 -2.365 1.00 0.00 N ATOM 653 CA ARG A 41 -2.318 -19.663 -1.278 1.00 0.00 C ATOM 654 C ARG A 41 -3.440 -20.678 -1.088 1.00 0.00 C ATOM 655 O ARG A 41 -3.188 -21.860 -0.854 1.00 0.00 O ATOM 656 CB ARG A 41 -2.106 -18.884 0.021 1.00 0.00 C ATOM 657 CG ARG A 41 -0.855 -18.012 -0.103 1.00 0.00 C ATOM 658 CD ARG A 41 0.177 -18.450 0.937 1.00 0.00 C ATOM 659 NE ARG A 41 -0.416 -18.445 2.269 1.00 0.00 N ATOM 660 CZ ARG A 41 -0.477 -17.330 2.990 1.00 0.00 C ATOM 661 NH1 ARG A 41 -0.004 -16.214 2.506 1.00 0.00 N ATOM 662 NH2 ARG A 41 -1.014 -17.350 4.179 1.00 0.00 N ATOM 0 H ARG A 41 -2.760 -17.772 -2.078 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.402 -20.195 -1.535 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.976 -18.262 0.230 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.999 -19.574 0.858 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.436 -18.099 -1.106 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -1.113 -16.963 0.045 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.543 -19.448 0.698 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.037 -17.780 0.911 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.790 -19.312 2.654 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.412 -16.198 1.575 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -0.051 -15.358 3.059 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -1.387 -18.221 4.555 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -1.061 -16.494 4.732 1.00 0.00 H new ATOM 676 N ALA A 42 -4.679 -20.210 -1.193 1.00 0.00 N ATOM 677 CA ALA A 42 -5.834 -21.086 -1.030 1.00 0.00 C ATOM 678 C ALA A 42 -5.877 -22.126 -2.145 1.00 0.00 C ATOM 679 O ALA A 42 -6.162 -23.299 -1.901 1.00 0.00 O ATOM 680 CB ALA A 42 -7.122 -20.261 -1.049 1.00 0.00 C ATOM 0 H ALA A 42 -4.909 -19.236 -1.389 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.746 -21.599 -0.072 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.980 -20.923 -0.927 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.103 -19.537 -0.234 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.203 -19.734 -2.000 1.00 0.00 H new ATOM 686 N LEU A 43 -5.593 -21.688 -3.367 1.00 0.00 N ATOM 687 CA LEU A 43 -5.622 -22.588 -4.515 1.00 0.00 C ATOM 688 C LEU A 43 -4.533 -23.649 -4.393 1.00 0.00 C ATOM 689 O LEU A 43 -4.720 -24.794 -4.805 1.00 0.00 O ATOM 690 CB LEU A 43 -5.419 -21.793 -5.807 1.00 0.00 C ATOM 691 CG LEU A 43 -6.612 -22.015 -6.737 1.00 0.00 C ATOM 692 CD1 LEU A 43 -6.455 -21.146 -7.986 1.00 0.00 C ATOM 693 CD2 LEU A 43 -6.672 -23.488 -7.145 1.00 0.00 C ATOM 0 H LEU A 43 -5.342 -20.724 -3.587 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.593 -23.082 -4.540 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.314 -20.732 -5.581 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.498 -22.107 -6.299 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.532 -21.743 -6.219 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -7.306 -21.305 -8.649 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.412 -20.096 -7.696 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.535 -21.417 -8.505 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -7.522 -23.648 -7.808 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.752 -23.760 -7.663 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.784 -24.108 -6.255 1.00 0.00 H new ATOM 705 N LYS A 44 -3.397 -23.261 -3.822 1.00 0.00 N ATOM 706 CA LYS A 44 -2.287 -24.190 -3.646 1.00 0.00 C ATOM 707 C LYS A 44 -2.658 -25.286 -2.652 1.00 0.00 C ATOM 708 O LYS A 44 -2.478 -26.473 -2.927 1.00 0.00 O ATOM 709 CB LYS A 44 -1.053 -23.439 -3.143 1.00 0.00 C ATOM 710 CG LYS A 44 0.194 -24.299 -3.362 1.00 0.00 C ATOM 711 CD LYS A 44 1.418 -23.578 -2.796 1.00 0.00 C ATOM 712 CE LYS A 44 2.687 -24.148 -3.432 1.00 0.00 C ATOM 713 NZ LYS A 44 2.906 -23.510 -4.762 1.00 0.00 N ATOM 0 H LYS A 44 -3.222 -22.318 -3.476 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.065 -24.649 -4.609 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -0.951 -22.491 -3.671 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.164 -23.204 -2.084 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.071 -25.266 -2.875 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.333 -24.493 -4.426 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.348 -22.509 -2.995 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.456 -23.699 -1.713 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.544 -23.966 -2.784 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.596 -25.228 -3.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.525 -24.115 -5.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.992 -23.389 -5.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.354 -22.581 -4.632 1.00 0.00 H new ATOM 727 N GLN A 45 -3.178 -24.880 -1.498 1.00 0.00 N ATOM 728 CA GLN A 45 -3.581 -25.838 -0.474 1.00 0.00 C ATOM 729 C GLN A 45 -4.559 -26.858 -1.051 1.00 0.00 C ATOM 730 O GLN A 45 -4.452 -28.054 -0.784 1.00 0.00 O ATOM 731 CB GLN A 45 -4.236 -25.105 0.698 1.00 0.00 C ATOM 732 CG GLN A 45 -4.567 -26.106 1.805 1.00 0.00 C ATOM 733 CD GLN A 45 -4.466 -25.429 3.168 1.00 0.00 C ATOM 734 OE1 GLN A 45 -4.317 -24.210 3.246 1.00 0.00 O ATOM 735 NE2 GLN A 45 -4.541 -26.151 4.253 1.00 0.00 N ATOM 0 H GLN A 45 -3.329 -23.902 -1.249 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.692 -26.362 -0.122 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.566 -24.334 1.079 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.144 -24.602 0.365 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.572 -26.502 1.660 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.881 -26.952 1.758 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.665 -27.161 4.186 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -4.476 -25.705 5.168 1.00 0.00 H new ATOM 744 N LYS A 46 -5.511 -26.374 -1.842 1.00 0.00 N ATOM 745 CA LYS A 46 -6.500 -27.254 -2.454 1.00 0.00 C ATOM 746 C LYS A 46 -5.817 -28.310 -3.319 1.00 0.00 C ATOM 747 O LYS A 46 -6.126 -29.497 -3.227 1.00 0.00 O ATOM 748 CB LYS A 46 -7.466 -26.436 -3.313 1.00 0.00 C ATOM 749 CG LYS A 46 -8.197 -25.420 -2.432 1.00 0.00 C ATOM 750 CD LYS A 46 -9.684 -25.774 -2.371 1.00 0.00 C ATOM 751 CE LYS A 46 -10.383 -24.871 -1.352 1.00 0.00 C ATOM 752 NZ LYS A 46 -10.552 -25.608 -0.069 1.00 0.00 N ATOM 0 H LYS A 46 -5.619 -25.386 -2.073 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.054 -27.754 -1.660 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.920 -25.921 -4.104 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -8.185 -27.095 -3.799 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -7.771 -25.420 -1.429 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -8.068 -24.415 -2.834 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -10.139 -25.651 -3.354 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.808 -26.820 -2.091 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -9.797 -23.966 -1.190 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.354 -24.557 -1.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -11.027 -24.995 0.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -11.128 -26.459 -0.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.619 -25.886 0.297 1.00 0.00 H new