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 Set 1.1: A 38 SER OG : rot -32:sc= 0.537 USER MOD Set 1.2: A 39 HIS : no HD1:sc= -0.614 X(o=-0.078,f=-0.32) USER MOD Single : A 32 THR OG1 : rot 72:sc= 0.995 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 LYS NZ :NH3+ -146:sc= -0.108 (180deg=-0.83) USER MOD ----------------------------------------------------------------- ATOM 360 N LEU A 24 -3.827 6.820 0.325 1.00 0.00 N ATOM 361 CA LEU A 24 -4.910 5.852 0.195 1.00 0.00 C ATOM 362 C LEU A 24 -4.695 4.966 -1.029 1.00 0.00 C ATOM 363 O LEU A 24 -4.848 3.747 -0.959 1.00 0.00 O ATOM 364 CB LEU A 24 -6.250 6.580 0.069 1.00 0.00 C ATOM 365 CG LEU A 24 -7.381 5.643 0.493 1.00 0.00 C ATOM 366 CD1 LEU A 24 -7.675 5.829 1.984 1.00 0.00 C ATOM 367 CD2 LEU A 24 -8.639 5.966 -0.318 1.00 0.00 C ATOM 0 HA LEU A 24 -4.919 5.225 1.087 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.251 7.474 0.693 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.402 6.909 -0.959 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.082 4.611 0.311 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.482 5.159 2.282 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.780 5.599 2.563 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.973 6.861 2.170 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.447 5.299 -0.017 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.934 6.999 -0.135 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.432 5.830 -1.380 1.00 0.00 H new ATOM 379 N VAL A 25 -4.342 5.589 -2.149 1.00 0.00 N ATOM 380 CA VAL A 25 -4.109 4.847 -3.383 1.00 0.00 C ATOM 381 C VAL A 25 -3.045 3.775 -3.169 1.00 0.00 C ATOM 382 O VAL A 25 -3.197 2.636 -3.611 1.00 0.00 O ATOM 383 CB VAL A 25 -3.662 5.803 -4.489 1.00 0.00 C ATOM 384 CG1 VAL A 25 -3.120 4.998 -5.672 1.00 0.00 C ATOM 385 CG2 VAL A 25 -4.855 6.643 -4.949 1.00 0.00 C ATOM 0 H VAL A 25 -4.212 6.598 -2.228 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.040 4.363 -3.678 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.880 6.459 -4.107 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.801 5.680 -6.461 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.270 4.398 -5.345 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.902 4.341 -6.054 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.537 7.325 -5.738 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.637 5.986 -5.330 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.242 7.217 -4.107 1.00 0.00 H new ATOM 395 N VAL A 26 -1.966 4.149 -2.487 1.00 0.00 N ATOM 396 CA VAL A 26 -0.882 3.210 -2.220 1.00 0.00 C ATOM 397 C VAL A 26 -1.385 2.030 -1.398 1.00 0.00 C ATOM 398 O VAL A 26 -1.102 0.873 -1.715 1.00 0.00 O ATOM 399 CB VAL A 26 0.245 3.917 -1.465 1.00 0.00 C ATOM 400 CG1 VAL A 26 1.278 2.886 -1.005 1.00 0.00 C ATOM 401 CG2 VAL A 26 0.919 4.936 -2.388 1.00 0.00 C ATOM 0 H VAL A 26 -1.820 5.086 -2.113 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.505 2.839 -3.173 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.168 4.430 -0.597 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.081 3.390 -0.467 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.800 2.161 -0.347 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.690 2.372 -1.873 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.722 5.439 -1.849 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.331 4.423 -3.257 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.185 5.672 -2.715 1.00 0.00 H new ATOM 411 N ILE A 27 -2.132 2.328 -0.339 1.00 0.00 N ATOM 412 CA ILE A 27 -2.670 1.282 0.523 1.00 0.00 C ATOM 413 C ILE A 27 -3.554 0.332 -0.279 1.00 0.00 C ATOM 414 O ILE A 27 -3.431 -0.887 -0.170 1.00 0.00 O ATOM 415 CB ILE A 27 -3.488 1.907 1.655 1.00 0.00 C ATOM 416 CG1 ILE A 27 -2.558 2.701 2.574 1.00 0.00 C ATOM 417 CG2 ILE A 27 -4.176 0.803 2.459 1.00 0.00 C ATOM 418 CD1 ILE A 27 -3.391 3.602 3.490 1.00 0.00 C ATOM 0 H ILE A 27 -2.377 3.278 -0.059 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.837 0.720 0.945 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.242 2.572 1.234 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.951 2.020 3.171 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.871 3.304 1.980 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.758 1.249 3.265 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -4.837 0.235 1.805 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.423 0.137 2.881 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.728 4.168 4.145 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.979 4.292 2.885 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.060 2.988 4.093 1.00 0.00 H new ATOM 430 N LEU A 28 -4.445 0.899 -1.081 1.00 0.00 N ATOM 431 CA LEU A 28 -5.347 0.092 -1.895 1.00 0.00 C ATOM 432 C LEU A 28 -4.562 -0.941 -2.698 1.00 0.00 C ATOM 433 O LEU A 28 -4.939 -2.112 -2.758 1.00 0.00 O ATOM 434 CB LEU A 28 -6.137 0.989 -2.849 1.00 0.00 C ATOM 435 CG LEU A 28 -7.629 0.916 -2.512 1.00 0.00 C ATOM 436 CD1 LEU A 28 -8.390 1.957 -3.332 1.00 0.00 C ATOM 437 CD2 LEU A 28 -8.159 -0.482 -2.847 1.00 0.00 C ATOM 0 H LEU A 28 -4.563 1.907 -1.186 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.038 -0.427 -1.231 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.787 2.018 -2.769 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.972 0.675 -3.879 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.771 1.116 -1.450 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.452 1.904 -3.092 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.013 2.952 -3.096 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.248 1.758 -4.394 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.221 -0.535 -2.608 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.016 -0.680 -3.909 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.617 -1.226 -2.263 1.00 0.00 H new ATOM 449 N VAL A 29 -3.469 -0.499 -3.311 1.00 0.00 N ATOM 450 CA VAL A 29 -2.638 -1.394 -4.108 1.00 0.00 C ATOM 451 C VAL A 29 -2.086 -2.521 -3.243 1.00 0.00 C ATOM 452 O VAL A 29 -2.184 -3.696 -3.599 1.00 0.00 O ATOM 453 CB VAL A 29 -1.479 -0.613 -4.732 1.00 0.00 C ATOM 454 CG1 VAL A 29 -0.491 -1.589 -5.371 1.00 0.00 C ATOM 455 CG2 VAL A 29 -2.025 0.335 -5.803 1.00 0.00 C ATOM 0 H VAL A 29 -3.140 0.466 -3.272 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.253 -1.824 -4.898 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.970 -0.037 -3.959 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.334 -1.033 -5.815 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.104 -2.266 -4.609 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.998 -2.166 -6.145 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.202 0.893 -6.249 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.533 -0.243 -6.575 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.730 1.031 -5.348 1.00 0.00 H new ATOM 465 N LEU A 30 -1.501 -2.157 -2.107 1.00 0.00 N ATOM 466 CA LEU A 30 -0.935 -3.148 -1.200 1.00 0.00 C ATOM 467 C LEU A 30 -2.009 -4.125 -0.734 1.00 0.00 C ATOM 468 O LEU A 30 -1.766 -5.327 -0.626 1.00 0.00 O ATOM 469 CB LEU A 30 -0.318 -2.452 0.015 1.00 0.00 C ATOM 470 CG LEU A 30 0.562 -3.443 0.783 1.00 0.00 C ATOM 471 CD1 LEU A 30 2.035 -3.099 0.555 1.00 0.00 C ATOM 472 CD2 LEU A 30 0.245 -3.355 2.277 1.00 0.00 C ATOM 0 H LEU A 30 -1.407 -1.191 -1.794 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.163 -3.701 -1.735 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.276 -1.596 -0.306 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.104 -2.069 0.665 1.00 0.00 H new ATOM 0 HG LEU A 30 0.365 -4.455 0.428 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.662 -3.804 1.101 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.262 -3.160 -0.509 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.232 -2.087 0.910 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.871 -4.060 2.824 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.442 -2.343 2.632 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.805 -3.599 2.441 1.00 0.00 H new ATOM 484 N LEU A 31 -3.197 -3.600 -0.456 1.00 0.00 N ATOM 485 CA LEU A 31 -4.304 -4.436 -0.001 1.00 0.00 C ATOM 486 C LEU A 31 -4.637 -5.498 -1.044 1.00 0.00 C ATOM 487 O LEU A 31 -4.782 -6.677 -0.722 1.00 0.00 O ATOM 488 CB LEU A 31 -5.539 -3.570 0.261 1.00 0.00 C ATOM 489 CG LEU A 31 -6.476 -4.296 1.227 1.00 0.00 C ATOM 490 CD1 LEU A 31 -6.200 -3.826 2.655 1.00 0.00 C ATOM 491 CD2 LEU A 31 -7.929 -3.981 0.860 1.00 0.00 C ATOM 0 H LEU A 31 -3.418 -2.608 -0.536 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.005 -4.931 0.923 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.240 -2.609 0.681 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.056 -3.362 -0.676 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.307 -5.371 1.159 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.868 -4.343 3.344 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.165 -4.047 2.917 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -6.370 -2.751 2.724 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.598 -4.498 1.548 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.097 -2.906 0.929 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.127 -4.314 -0.159 1.00 0.00 H new ATOM 503 N THR A 32 -4.756 -5.073 -2.296 1.00 0.00 N ATOM 504 CA THR A 32 -5.071 -6.000 -3.377 1.00 0.00 C ATOM 505 C THR A 32 -4.004 -7.085 -3.483 1.00 0.00 C ATOM 506 O THR A 32 -4.313 -8.259 -3.685 1.00 0.00 O ATOM 507 CB THR A 32 -5.164 -5.245 -4.701 1.00 0.00 C ATOM 508 OG1 THR A 32 -4.528 -3.980 -4.570 1.00 0.00 O ATOM 509 CG2 THR A 32 -6.634 -5.042 -5.076 1.00 0.00 C ATOM 0 H THR A 32 -4.641 -4.102 -2.587 1.00 0.00 H new ATOM 0 HA THR A 32 -6.030 -6.470 -3.158 1.00 0.00 H new ATOM 0 HB THR A 32 -4.669 -5.822 -5.482 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.557 -4.106 -4.518 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.697 -4.503 -6.021 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.121 -6.012 -5.178 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.132 -4.466 -4.296 1.00 0.00 H new ATOM 517 N VAL A 33 -2.744 -6.684 -3.348 1.00 0.00 N ATOM 518 CA VAL A 33 -1.639 -7.631 -3.428 1.00 0.00 C ATOM 519 C VAL A 33 -1.836 -8.765 -2.427 1.00 0.00 C ATOM 520 O VAL A 33 -1.814 -9.941 -2.792 1.00 0.00 O ATOM 521 CB VAL A 33 -0.317 -6.919 -3.143 1.00 0.00 C ATOM 522 CG1 VAL A 33 0.813 -7.946 -3.060 1.00 0.00 C ATOM 523 CG2 VAL A 33 -0.020 -5.925 -4.269 1.00 0.00 C ATOM 0 H VAL A 33 -2.464 -5.717 -3.184 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.614 -8.048 -4.435 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.391 -6.386 -2.195 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.754 -7.436 -2.857 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.603 -8.654 -2.258 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.888 -8.482 -4.006 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.923 -5.417 -4.066 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.052 -6.459 -5.216 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.823 -5.190 -4.327 1.00 0.00 H new ATOM 533 N LEU A 34 -2.033 -8.403 -1.163 1.00 0.00 N ATOM 534 CA LEU A 34 -2.232 -9.400 -0.119 1.00 0.00 C ATOM 535 C LEU A 34 -3.419 -10.294 -0.459 1.00 0.00 C ATOM 536 O LEU A 34 -3.412 -11.489 -0.162 1.00 0.00 O ATOM 537 CB LEU A 34 -2.482 -8.708 1.224 1.00 0.00 C ATOM 538 CG LEU A 34 -1.322 -9.000 2.179 1.00 0.00 C ATOM 539 CD1 LEU A 34 -0.035 -8.391 1.621 1.00 0.00 C ATOM 540 CD2 LEU A 34 -1.624 -8.388 3.548 1.00 0.00 C ATOM 0 H LEU A 34 -2.059 -7.436 -0.840 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.334 -10.013 -0.049 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.583 -7.633 1.077 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.419 -9.059 1.656 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.198 -10.078 2.281 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.791 -8.599 2.301 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.180 -8.826 0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.157 -7.313 1.518 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.799 -8.595 4.229 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.748 -7.310 3.445 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.541 -8.822 3.946 1.00 0.00 H new ATOM 552 N ALA A 35 -4.436 -9.709 -1.083 1.00 0.00 N ATOM 553 CA ALA A 35 -5.626 -10.465 -1.456 1.00 0.00 C ATOM 554 C ALA A 35 -5.286 -11.512 -2.513 1.00 0.00 C ATOM 555 O ALA A 35 -5.686 -12.671 -2.405 1.00 0.00 O ATOM 556 CB ALA A 35 -6.698 -9.518 -1.999 1.00 0.00 C ATOM 0 H ALA A 35 -4.461 -8.722 -1.339 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.005 -10.971 -0.568 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.583 -10.091 -2.275 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.962 -8.789 -1.233 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.314 -8.998 -2.877 1.00 0.00 H new ATOM 562 N LEU A 36 -4.547 -11.094 -3.533 1.00 0.00 N ATOM 563 CA LEU A 36 -4.157 -12.005 -4.605 1.00 0.00 C ATOM 564 C LEU A 36 -3.326 -13.157 -4.052 1.00 0.00 C ATOM 565 O LEU A 36 -3.469 -14.302 -4.481 1.00 0.00 O ATOM 566 CB LEU A 36 -3.349 -11.250 -5.663 1.00 0.00 C ATOM 567 CG LEU A 36 -4.240 -10.946 -6.868 1.00 0.00 C ATOM 568 CD1 LEU A 36 -5.439 -10.111 -6.419 1.00 0.00 C ATOM 569 CD2 LEU A 36 -3.437 -10.164 -7.910 1.00 0.00 C ATOM 0 H LEU A 36 -4.207 -10.138 -3.642 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.061 -12.410 -5.060 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.958 -10.323 -5.244 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.491 -11.846 -5.974 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.592 -11.881 -7.305 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.074 -9.895 -7.278 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.011 -10.666 -5.676 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.088 -9.176 -5.982 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.071 -9.947 -8.770 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.086 -9.229 -7.472 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.582 -10.758 -8.231 1.00 0.00 H new ATOM 581 N LEU A 37 -2.455 -12.847 -3.098 1.00 0.00 N ATOM 582 CA LEU A 37 -1.605 -13.867 -2.493 1.00 0.00 C ATOM 583 C LEU A 37 -2.444 -14.865 -1.700 1.00 0.00 C ATOM 584 O LEU A 37 -2.205 -16.071 -1.754 1.00 0.00 O ATOM 585 CB LEU A 37 -0.580 -13.210 -1.569 1.00 0.00 C ATOM 586 CG LEU A 37 0.813 -13.309 -2.197 1.00 0.00 C ATOM 587 CD1 LEU A 37 0.814 -12.598 -3.551 1.00 0.00 C ATOM 588 CD2 LEU A 37 1.835 -12.646 -1.272 1.00 0.00 C ATOM 0 H LEU A 37 -2.319 -11.906 -2.729 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.087 -14.400 -3.290 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.842 -12.165 -1.403 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.587 -13.699 -0.595 1.00 0.00 H new ATOM 0 HG LEU A 37 1.075 -14.358 -2.338 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.806 -12.668 -3.998 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.085 -13.069 -4.210 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.553 -11.549 -3.411 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.828 -12.715 -1.717 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.573 -11.597 -1.132 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.834 -13.152 -0.307 1.00 0.00 H new ATOM 600 N SER A 38 -3.425 -14.352 -0.966 1.00 0.00 N ATOM 601 CA SER A 38 -4.293 -15.209 -0.165 1.00 0.00 C ATOM 602 C SER A 38 -5.056 -16.183 -1.058 1.00 0.00 C ATOM 603 O SER A 38 -5.193 -17.363 -0.734 1.00 0.00 O ATOM 604 CB SER A 38 -5.284 -14.355 0.625 1.00 0.00 C ATOM 605 OG SER A 38 -6.104 -13.628 -0.281 1.00 0.00 O ATOM 0 H SER A 38 -3.639 -13.356 -0.908 1.00 0.00 H new ATOM 0 HA SER A 38 -3.672 -15.778 0.527 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.900 -14.989 1.263 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.748 -13.668 1.280 1.00 0.00 H new ATOM 0 HG SER A 38 -5.590 -13.414 -1.088 1.00 0.00 H new ATOM 611 N HIS A 39 -5.550 -15.683 -2.184 1.00 0.00 N ATOM 612 CA HIS A 39 -6.299 -16.519 -3.116 1.00 0.00 C ATOM 613 C HIS A 39 -5.388 -17.569 -3.743 1.00 0.00 C ATOM 614 O HIS A 39 -5.803 -18.705 -3.975 1.00 0.00 O ATOM 615 CB HIS A 39 -6.918 -15.652 -4.215 1.00 0.00 C ATOM 616 CG HIS A 39 -7.667 -14.509 -3.589 1.00 0.00 C ATOM 617 ND1 HIS A 39 -7.821 -13.289 -4.228 1.00 0.00 N ATOM 618 CD2 HIS A 39 -8.312 -14.385 -2.383 1.00 0.00 C ATOM 619 CE1 HIS A 39 -8.532 -12.489 -3.411 1.00 0.00 C ATOM 620 NE2 HIS A 39 -8.856 -13.108 -2.273 1.00 0.00 N ATOM 0 H HIS A 39 -5.447 -14.710 -2.473 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.092 -17.025 -2.566 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.139 -15.272 -4.875 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -7.592 -16.250 -4.828 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.386 -15.160 -1.634 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.807 -11.472 -3.647 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -9.388 -12.727 -1.491 1.00 0.00 H new ATOM 628 N ARG A 40 -4.146 -17.184 -4.014 1.00 0.00 N ATOM 629 CA ARG A 40 -3.186 -18.103 -4.613 1.00 0.00 C ATOM 630 C ARG A 40 -2.869 -19.247 -3.655 1.00 0.00 C ATOM 631 O ARG A 40 -2.766 -20.403 -4.064 1.00 0.00 O ATOM 632 CB ARG A 40 -1.898 -17.355 -4.964 1.00 0.00 C ATOM 633 CG ARG A 40 -1.496 -17.674 -6.406 1.00 0.00 C ATOM 634 CD ARG A 40 -0.084 -17.153 -6.671 1.00 0.00 C ATOM 635 NE ARG A 40 0.090 -16.866 -8.089 1.00 0.00 N ATOM 636 CZ ARG A 40 -0.545 -15.852 -8.668 1.00 0.00 C ATOM 637 NH1 ARG A 40 -1.340 -15.094 -7.964 1.00 0.00 N ATOM 638 NH2 ARG A 40 -0.372 -15.614 -9.940 1.00 0.00 N ATOM 0 H ARG A 40 -3.782 -16.249 -3.830 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.624 -18.517 -5.521 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.045 -16.281 -4.846 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.100 -17.644 -4.281 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.535 -18.750 -6.576 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.200 -17.216 -7.100 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.094 -16.251 -6.086 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.650 -17.892 -6.350 1.00 0.00 H new ATOM 0 HE ARG A 40 0.710 -17.453 -8.647 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.474 -15.280 -6.970 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.828 -14.316 -8.408 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.251 -16.206 -10.490 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.859 -14.836 -10.384 1.00 0.00 H new ATOM 652 N ARG A 41 -2.720 -18.916 -2.377 1.00 0.00 N ATOM 653 CA ARG A 41 -2.416 -19.927 -1.370 1.00 0.00 C ATOM 654 C ARG A 41 -3.581 -20.898 -1.216 1.00 0.00 C ATOM 655 O ARG A 41 -3.381 -22.093 -1.002 1.00 0.00 O ATOM 656 CB ARG A 41 -2.129 -19.253 -0.026 1.00 0.00 C ATOM 657 CG ARG A 41 -1.279 -20.183 0.842 1.00 0.00 C ATOM 658 CD ARG A 41 0.203 -19.943 0.551 1.00 0.00 C ATOM 659 NE ARG A 41 0.725 -18.900 1.426 1.00 0.00 N ATOM 660 CZ ARG A 41 1.950 -18.413 1.259 1.00 0.00 C ATOM 661 NH1 ARG A 41 2.708 -18.869 0.299 1.00 0.00 N ATOM 662 NH2 ARG A 41 2.396 -17.480 2.055 1.00 0.00 N ATOM 0 H ARG A 41 -2.804 -17.966 -2.016 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.536 -20.483 -1.694 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.607 -18.309 -0.185 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.064 -19.019 0.482 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -1.487 -20.003 1.897 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -1.536 -21.223 0.639 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.764 -20.866 0.698 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.334 -19.653 -0.491 1.00 0.00 H new ATOM 0 HE ARG A 41 0.140 -18.538 2.179 1.00 0.00 H new ATOM 0 HH11 ARG A 41 2.360 -19.599 -0.323 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.648 -18.495 0.171 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.804 -17.124 2.806 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.336 -17.107 1.926 1.00 0.00 H new ATOM 676 N ALA A 42 -4.798 -20.375 -1.326 1.00 0.00 N ATOM 677 CA ALA A 42 -5.990 -21.206 -1.199 1.00 0.00 C ATOM 678 C ALA A 42 -6.108 -22.162 -2.380 1.00 0.00 C ATOM 679 O ALA A 42 -6.472 -23.328 -2.214 1.00 0.00 O ATOM 680 CB ALA A 42 -7.237 -20.323 -1.127 1.00 0.00 C ATOM 0 H ALA A 42 -4.984 -19.388 -1.501 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.905 -21.790 -0.283 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -8.123 -20.951 -1.032 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.166 -19.663 -0.262 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.312 -19.725 -2.035 1.00 0.00 H new ATOM 686 N LEU A 43 -5.799 -21.664 -3.572 1.00 0.00 N ATOM 687 CA LEU A 43 -5.876 -22.486 -4.773 1.00 0.00 C ATOM 688 C LEU A 43 -4.860 -23.622 -4.713 1.00 0.00 C ATOM 689 O LEU A 43 -5.130 -24.734 -5.167 1.00 0.00 O ATOM 690 CB LEU A 43 -5.610 -21.627 -6.011 1.00 0.00 C ATOM 691 CG LEU A 43 -6.848 -21.628 -6.911 1.00 0.00 C ATOM 692 CD1 LEU A 43 -6.623 -20.679 -8.091 1.00 0.00 C ATOM 693 CD2 LEU A 43 -7.097 -23.043 -7.436 1.00 0.00 C ATOM 0 H LEU A 43 -5.495 -20.703 -3.732 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.877 -22.913 -4.834 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.365 -20.607 -5.713 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.750 -22.015 -6.557 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.713 -21.296 -6.337 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -7.505 -20.680 -8.732 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.446 -19.670 -7.718 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.757 -21.010 -8.665 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -7.979 -23.043 -8.077 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.232 -23.376 -8.009 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -7.258 -23.719 -6.597 1.00 0.00 H new ATOM 705 N LYS A 44 -3.692 -23.335 -4.149 1.00 0.00 N ATOM 706 CA LYS A 44 -2.643 -24.341 -4.034 1.00 0.00 C ATOM 707 C LYS A 44 -3.055 -25.441 -3.062 1.00 0.00 C ATOM 708 O LYS A 44 -2.812 -26.621 -3.306 1.00 0.00 O ATOM 709 CB LYS A 44 -1.346 -23.689 -3.550 1.00 0.00 C ATOM 710 CG LYS A 44 -0.148 -24.463 -4.103 1.00 0.00 C ATOM 711 CD LYS A 44 1.111 -24.080 -3.323 1.00 0.00 C ATOM 712 CE LYS A 44 2.310 -24.853 -3.877 1.00 0.00 C ATOM 713 NZ LYS A 44 3.310 -23.895 -4.426 1.00 0.00 N ATOM 0 H LYS A 44 -3.449 -22.421 -3.767 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.483 -24.784 -5.017 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.304 -22.650 -3.878 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.315 -23.681 -2.460 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.326 -25.535 -4.023 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.015 -24.240 -5.162 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.288 -23.007 -3.402 1.00 0.00 H new ATOM 0 HD3 LYS A 44 0.978 -24.304 -2.265 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.763 -25.456 -3.090 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.984 -25.541 -4.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.124 -24.421 -4.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.875 -23.338 -5.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.630 -23.256 -3.670 1.00 0.00 H new ATOM 727 N GLN A 45 -3.686 -25.046 -1.960 1.00 0.00 N ATOM 728 CA GLN A 45 -4.128 -26.010 -0.959 1.00 0.00 C ATOM 729 C GLN A 45 -5.246 -26.883 -1.514 1.00 0.00 C ATOM 730 O GLN A 45 -5.312 -28.079 -1.230 1.00 0.00 O ATOM 731 CB GLN A 45 -4.621 -25.276 0.289 1.00 0.00 C ATOM 732 CG GLN A 45 -4.906 -26.289 1.398 1.00 0.00 C ATOM 733 CD GLN A 45 -5.248 -25.560 2.694 1.00 0.00 C ATOM 734 OE1 GLN A 45 -6.258 -24.858 2.764 1.00 0.00 O ATOM 735 NE2 GLN A 45 -4.465 -25.686 3.729 1.00 0.00 N ATOM 0 H GLN A 45 -3.901 -24.074 -1.739 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.283 -26.647 -0.696 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.871 -24.558 0.622 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.524 -24.710 0.058 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.732 -26.937 1.106 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -4.037 -26.929 1.549 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -3.629 -26.268 3.669 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -4.688 -25.203 4.599 1.00 0.00 H new ATOM 744 N LYS A 46 -6.128 -26.280 -2.304 1.00 0.00 N ATOM 745 CA LYS A 46 -7.242 -27.014 -2.892 1.00 0.00 C ATOM 746 C LYS A 46 -6.734 -28.050 -3.889 1.00 0.00 C ATOM 747 O LYS A 46 -7.295 -29.138 -4.006 1.00 0.00 O ATOM 748 CB LYS A 46 -8.193 -26.044 -3.597 1.00 0.00 C ATOM 749 CG LYS A 46 -9.578 -26.682 -3.720 1.00 0.00 C ATOM 750 CD LYS A 46 -10.537 -25.696 -4.391 1.00 0.00 C ATOM 751 CE LYS A 46 -11.357 -26.427 -5.456 1.00 0.00 C ATOM 752 NZ LYS A 46 -10.449 -26.925 -6.529 1.00 0.00 N ATOM 0 H LYS A 46 -6.094 -25.291 -2.551 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.776 -27.528 -2.093 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -8.259 -25.112 -3.036 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.807 -25.795 -4.585 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.516 -27.600 -4.304 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -9.953 -26.956 -2.734 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -11.199 -25.253 -3.647 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.976 -24.879 -4.845 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.897 -27.260 -5.006 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -12.104 -25.755 -5.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -10.940 -26.886 -7.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.597 -26.330 -6.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -10.176 -27.907 -6.324 1.00 0.00 H new