USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 480 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 99 THR OG1 : rot 82:sc= 0.0153 USER MOD Set 1.2: A 106 ASN : amide:sc= -2.94! C(o=-2.9!,f=-6.8!) USER MOD Set 2.1: A 97 THR OG1 : rot -78:sc= 0.24 USER MOD Set 2.2: A 98 ASN : amide:sc= -0.198 K(o=0.042,f=-1.5) USER MOD Set 3.1: A 43 LYS NZ :NH3+ -167:sc= 1.24 (180deg=1.14) USER MOD Set 3.2: A 44 THR OG1 : rot -141:sc= 1.04 USER MOD Set 3.3: A 92 GLN : amide:sc= 0.597 K(o=2.9,f=-1.2) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 180:sc= -2.65! USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 47 SER OG : rot 87:sc= 1.17 USER MOD Single : A 48 LYS NZ :NH3+ -97:sc= 1.3 (180deg=0.0855) USER MOD Single : A 49 HIS : no HD1:sc=-0.00759 X(o=-0.0076,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 76:sc= 0.276 USER MOD Single : A 62 ASN : amide:sc= -0.292 X(o=-0.29,f=-0.72) USER MOD Single : A 64 LYS NZ :NH3+ -163:sc= -0.025 (180deg=-0.255) USER MOD Single : A 69 LYS NZ :NH3+ -140:sc= 1.25 (180deg=0.0636) USER MOD Single : A 75 ASN : amide:sc= -3.68! K(o=-3.7!,f=-0.39) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 95 CYS SG : rot 180:sc= 0 USER MOD Single : A 100 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 GLN : amide:sc= -3.12! K(o=-3.1!,f=-1) USER MOD Single : A 102 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 110 THR OG1 : rot 180:sc=-0.00484 USER MOD ----------------------------------------------------------------- ATOM 373 N VAL A 38 -8.967 5.985 3.922 1.00 0.59 N ATOM 374 CA VAL A 38 -8.562 5.608 2.582 1.00 0.45 C ATOM 375 C VAL A 38 -7.112 6.026 2.373 1.00 0.36 C ATOM 376 O VAL A 38 -6.597 6.851 3.117 1.00 0.41 O ATOM 377 CB VAL A 38 -9.477 6.281 1.531 1.00 0.41 C ATOM 378 CG1 VAL A 38 -9.031 5.972 0.113 1.00 0.35 C ATOM 379 CG2 VAL A 38 -10.911 5.838 1.735 1.00 0.54 C ATOM 0 HA VAL A 38 -8.652 4.528 2.462 1.00 0.45 H new ATOM 0 HB VAL A 38 -9.405 7.360 1.670 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -9.700 6.463 -0.594 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -8.014 6.336 -0.036 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -9.058 4.895 -0.050 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.549 6.316 0.991 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -10.976 4.755 1.627 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -11.241 6.123 2.734 1.00 0.54 H new ATOM 389 N TYR A 39 -6.442 5.455 1.396 1.00 0.31 N ATOM 390 CA TYR A 39 -5.055 5.808 1.153 1.00 0.28 C ATOM 391 C TYR A 39 -4.847 6.280 -0.272 1.00 0.24 C ATOM 392 O TYR A 39 -5.431 5.752 -1.214 1.00 0.28 O ATOM 393 CB TYR A 39 -4.130 4.630 1.448 1.00 0.33 C ATOM 394 CG TYR A 39 -4.119 4.212 2.901 1.00 0.34 C ATOM 395 CD1 TYR A 39 -5.010 3.260 3.379 1.00 0.75 C ATOM 396 CD2 TYR A 39 -3.211 4.768 3.790 1.00 0.53 C ATOM 397 CE1 TYR A 39 -4.997 2.876 4.706 1.00 0.78 C ATOM 398 CE2 TYR A 39 -3.191 4.388 5.116 1.00 0.57 C ATOM 399 CZ TYR A 39 -4.085 3.441 5.571 1.00 0.46 C ATOM 400 OH TYR A 39 -4.063 3.064 6.893 1.00 0.52 O ATOM 0 H TYR A 39 -6.826 4.753 0.763 1.00 0.31 H new ATOM 0 HA TYR A 39 -4.808 6.627 1.828 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -4.434 3.780 0.837 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -3.116 4.892 1.147 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -5.724 2.813 2.703 1.00 0.75 H new ATOM 0 HD2 TYR A 39 -2.509 5.510 3.439 1.00 0.53 H new ATOM 0 HE1 TYR A 39 -5.698 2.137 5.064 1.00 0.78 H new ATOM 0 HE2 TYR A 39 -2.478 4.830 5.796 1.00 0.57 H new ATOM 0 HH TYR A 39 -3.359 3.558 7.362 1.00 0.52 H new ATOM 410 N CYS A 40 -4.012 7.287 -0.414 1.00 0.22 N ATOM 411 CA CYS A 40 -3.681 7.817 -1.717 1.00 0.22 C ATOM 412 C CYS A 40 -2.221 7.542 -2.034 1.00 0.22 C ATOM 413 O CYS A 40 -1.326 8.106 -1.406 1.00 0.30 O ATOM 414 CB CYS A 40 -3.960 9.315 -1.764 1.00 0.30 C ATOM 415 SG CYS A 40 -3.746 10.043 -3.414 1.00 0.82 S ATOM 0 H CYS A 40 -3.548 7.757 0.363 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.302 7.325 -2.466 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -4.980 9.497 -1.425 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -3.296 9.822 -1.064 1.00 0.30 H new ATOM 0 HG CYS A 40 -4.004 11.316 -3.363 1.00 0.82 H new ATOM 420 N CYS A 41 -1.982 6.670 -2.998 1.00 0.18 N ATOM 421 CA CYS A 41 -0.632 6.288 -3.361 1.00 0.21 C ATOM 422 C CYS A 41 -0.263 6.897 -4.698 1.00 0.22 C ATOM 423 O CYS A 41 -1.035 6.847 -5.653 1.00 0.24 O ATOM 424 CB CYS A 41 -0.524 4.765 -3.431 1.00 0.20 C ATOM 425 SG CYS A 41 -0.968 3.923 -1.879 1.00 0.24 S ATOM 0 H CYS A 41 -2.711 6.212 -3.545 1.00 0.18 H new ATOM 0 HA CYS A 41 0.058 6.658 -2.603 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -1.171 4.401 -4.229 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.497 4.495 -3.701 1.00 0.20 H new ATOM 430 N ASN A 42 0.927 7.484 -4.742 1.00 0.25 N ATOM 431 CA ASN A 42 1.477 8.063 -5.968 1.00 0.30 C ATOM 432 C ASN A 42 1.477 7.033 -7.094 1.00 0.26 C ATOM 433 O ASN A 42 1.408 7.376 -8.274 1.00 0.32 O ATOM 434 CB ASN A 42 2.900 8.561 -5.699 1.00 0.38 C ATOM 435 CG ASN A 42 3.607 9.052 -6.948 1.00 1.21 C ATOM 436 OD1 ASN A 42 4.307 8.295 -7.623 1.00 2.08 O ATOM 437 ND2 ASN A 42 3.438 10.326 -7.259 1.00 1.79 N ATOM 0 H ASN A 42 1.540 7.573 -3.931 1.00 0.25 H new ATOM 0 HA ASN A 42 0.854 8.902 -6.278 1.00 0.30 H new ATOM 0 HB2 ASN A 42 2.863 9.369 -4.969 1.00 0.38 H new ATOM 0 HB3 ASN A 42 3.482 7.755 -5.253 1.00 0.38 H new ATOM 0 HD21 ASN A 42 3.895 10.715 -8.084 1.00 1.79 H new ATOM 0 HD22 ASN A 42 2.850 10.920 -6.674 1.00 1.79 H new ATOM 444 N LYS A 43 1.536 5.773 -6.691 1.00 0.22 N ATOM 445 CA LYS A 43 1.532 4.644 -7.596 1.00 0.20 C ATOM 446 C LYS A 43 1.442 3.376 -6.761 1.00 0.18 C ATOM 447 O LYS A 43 2.247 3.176 -5.859 1.00 0.27 O ATOM 448 CB LYS A 43 2.824 4.630 -8.418 1.00 0.26 C ATOM 449 CG LYS A 43 2.639 4.510 -9.928 1.00 0.80 C ATOM 450 CD LYS A 43 2.314 3.088 -10.364 1.00 1.17 C ATOM 451 CE LYS A 43 0.839 2.770 -10.213 1.00 1.79 C ATOM 452 NZ LYS A 43 0.554 1.337 -10.495 1.00 2.58 N ATOM 0 H LYS A 43 1.589 5.506 -5.708 1.00 0.22 H new ATOM 0 HA LYS A 43 0.687 4.711 -8.281 1.00 0.20 H new ATOM 0 HB2 LYS A 43 3.377 5.545 -8.209 1.00 0.26 H new ATOM 0 HB3 LYS A 43 3.442 3.799 -8.078 1.00 0.26 H new ATOM 0 HG2 LYS A 43 1.838 5.177 -10.247 1.00 0.80 H new ATOM 0 HG3 LYS A 43 3.548 4.842 -10.430 1.00 0.80 H new ATOM 0 HD2 LYS A 43 2.610 2.951 -11.404 1.00 1.17 H new ATOM 0 HD3 LYS A 43 2.899 2.385 -9.771 1.00 1.17 H new ATOM 0 HE2 LYS A 43 0.516 3.013 -9.201 1.00 1.79 H new ATOM 0 HE3 LYS A 43 0.260 3.397 -10.891 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 -0.472 1.201 -10.599 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 1.032 1.055 -11.374 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 0.902 0.752 -9.709 1.00 2.58 H new ATOM 466 N THR A 44 0.448 2.547 -6.995 1.00 0.15 N ATOM 467 CA THR A 44 0.422 1.263 -6.332 1.00 0.16 C ATOM 468 C THR A 44 1.366 0.289 -7.011 1.00 0.21 C ATOM 469 O THR A 44 1.678 0.426 -8.196 1.00 0.37 O ATOM 470 CB THR A 44 -0.986 0.674 -6.292 1.00 0.19 C ATOM 471 OG1 THR A 44 -1.603 0.814 -7.577 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.810 1.360 -5.216 1.00 0.21 C ATOM 0 H THR A 44 -0.334 2.732 -7.623 1.00 0.15 H new ATOM 0 HA THR A 44 0.751 1.426 -5.306 1.00 0.16 H new ATOM 0 HB THR A 44 -0.928 -0.387 -6.048 1.00 0.19 H new ATOM 0 HG1 THR A 44 -2.550 1.040 -7.462 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.812 0.932 -5.197 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.335 1.215 -4.246 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.875 2.426 -5.432 1.00 0.21 H new ATOM 480 N GLU A 45 1.817 -0.685 -6.257 1.00 0.14 N ATOM 481 CA GLU A 45 2.738 -1.671 -6.765 1.00 0.19 C ATOM 482 C GLU A 45 2.115 -3.043 -6.628 1.00 0.16 C ATOM 483 O GLU A 45 1.488 -3.353 -5.612 1.00 0.15 O ATOM 484 CB GLU A 45 4.071 -1.609 -6.016 1.00 0.27 C ATOM 485 CG GLU A 45 5.167 -2.430 -6.671 1.00 0.51 C ATOM 486 CD GLU A 45 5.419 -2.027 -8.107 1.00 0.56 C ATOM 487 OE1 GLU A 45 4.683 -2.498 -8.999 1.00 1.07 O ATOM 488 OE2 GLU A 45 6.347 -1.233 -8.353 1.00 1.12 O ATOM 0 H GLU A 45 1.557 -0.815 -5.279 1.00 0.14 H new ATOM 0 HA GLU A 45 2.940 -1.465 -7.816 1.00 0.19 H new ATOM 0 HB2 GLU A 45 4.395 -0.570 -5.950 1.00 0.27 H new ATOM 0 HB3 GLU A 45 3.923 -1.962 -4.995 1.00 0.27 H new ATOM 0 HG2 GLU A 45 6.089 -2.319 -6.100 1.00 0.51 H new ATOM 0 HG3 GLU A 45 4.895 -3.485 -6.636 1.00 0.51 H new ATOM 495 N ASP A 46 2.276 -3.853 -7.652 1.00 0.25 N ATOM 496 CA ASP A 46 1.677 -5.174 -7.676 1.00 0.27 C ATOM 497 C ASP A 46 2.448 -6.105 -6.770 1.00 0.28 C ATOM 498 O ASP A 46 3.570 -6.485 -7.082 1.00 0.34 O ATOM 499 CB ASP A 46 1.649 -5.730 -9.103 1.00 0.40 C ATOM 500 CG ASP A 46 0.763 -4.914 -10.023 1.00 1.08 C ATOM 501 OD1 ASP A 46 -0.454 -5.204 -10.094 1.00 1.40 O ATOM 502 OD2 ASP A 46 1.278 -3.979 -10.676 1.00 1.77 O ATOM 0 H ASP A 46 2.819 -3.620 -8.484 1.00 0.25 H new ATOM 0 HA ASP A 46 0.650 -5.096 -7.318 1.00 0.27 H new ATOM 0 HB2 ASP A 46 2.663 -5.750 -9.503 1.00 0.40 H new ATOM 0 HB3 ASP A 46 1.295 -6.761 -9.082 1.00 0.40 H new ATOM 507 N SER A 47 1.836 -6.448 -5.635 1.00 0.28 N ATOM 508 CA SER A 47 2.441 -7.350 -4.647 1.00 0.37 C ATOM 509 C SER A 47 3.026 -8.604 -5.299 1.00 0.49 C ATOM 510 O SER A 47 4.013 -9.163 -4.822 1.00 0.68 O ATOM 511 CB SER A 47 1.391 -7.752 -3.614 1.00 0.48 C ATOM 512 OG SER A 47 0.693 -6.618 -3.132 1.00 0.92 O ATOM 0 H SER A 47 0.910 -6.111 -5.373 1.00 0.28 H new ATOM 0 HA SER A 47 3.259 -6.815 -4.165 1.00 0.37 H new ATOM 0 HB2 SER A 47 0.687 -8.454 -4.060 1.00 0.48 H new ATOM 0 HB3 SER A 47 1.872 -8.268 -2.783 1.00 0.48 H new ATOM 0 HG SER A 47 -0.063 -6.423 -3.724 1.00 0.92 H new ATOM 518 N LYS A 48 2.411 -9.030 -6.394 1.00 0.43 N ATOM 519 CA LYS A 48 2.849 -10.206 -7.123 1.00 0.54 C ATOM 520 C LYS A 48 4.195 -9.957 -7.782 1.00 0.67 C ATOM 521 O LYS A 48 5.077 -10.811 -7.782 1.00 0.90 O ATOM 522 CB LYS A 48 1.830 -10.586 -8.201 1.00 0.52 C ATOM 523 CG LYS A 48 0.481 -10.992 -7.664 1.00 0.55 C ATOM 524 CD LYS A 48 -0.289 -9.814 -7.103 1.00 1.39 C ATOM 525 CE LYS A 48 -1.723 -10.189 -6.764 1.00 2.18 C ATOM 526 NZ LYS A 48 -2.480 -9.042 -6.196 1.00 2.77 N ATOM 0 H LYS A 48 1.596 -8.569 -6.799 1.00 0.43 H new ATOM 0 HA LYS A 48 2.940 -11.023 -6.408 1.00 0.54 H new ATOM 0 HB2 LYS A 48 1.700 -9.740 -8.876 1.00 0.52 H new ATOM 0 HB3 LYS A 48 2.234 -11.407 -8.793 1.00 0.52 H new ATOM 0 HG2 LYS A 48 -0.100 -11.458 -8.460 1.00 0.55 H new ATOM 0 HG3 LYS A 48 0.613 -11.742 -6.884 1.00 0.55 H new ATOM 0 HD2 LYS A 48 0.212 -9.445 -6.208 1.00 1.39 H new ATOM 0 HD3 LYS A 48 -0.287 -9.000 -7.828 1.00 1.39 H new ATOM 0 HE2 LYS A 48 -2.226 -10.546 -7.663 1.00 2.18 H new ATOM 0 HE3 LYS A 48 -1.723 -11.013 -6.050 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 -2.474 -9.102 -5.158 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 -2.035 -8.151 -6.494 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 -3.461 -9.070 -6.539 1.00 2.77 H new ATOM 540 N HIS A 49 4.339 -8.764 -8.331 1.00 0.61 N ATOM 541 CA HIS A 49 5.513 -8.399 -9.109 1.00 0.79 C ATOM 542 C HIS A 49 6.171 -7.145 -8.546 1.00 0.60 C ATOM 543 O HIS A 49 6.406 -6.177 -9.269 1.00 0.62 O ATOM 544 CB HIS A 49 5.133 -8.149 -10.567 1.00 1.05 C ATOM 545 CG HIS A 49 4.735 -9.378 -11.326 1.00 1.41 C ATOM 546 ND1 HIS A 49 5.574 -10.025 -12.206 1.00 1.95 N ATOM 547 CD2 HIS A 49 3.571 -10.070 -11.346 1.00 1.48 C ATOM 548 CE1 HIS A 49 4.946 -11.059 -12.733 1.00 2.33 C ATOM 549 NE2 HIS A 49 3.732 -11.110 -12.227 1.00 2.03 N ATOM 0 H HIS A 49 3.646 -8.020 -8.251 1.00 0.61 H new ATOM 0 HA HIS A 49 6.217 -9.229 -9.052 1.00 0.79 H new ATOM 0 HB2 HIS A 49 4.309 -7.436 -10.597 1.00 1.05 H new ATOM 0 HB3 HIS A 49 5.977 -7.682 -11.074 1.00 1.05 H new ATOM 0 HD2 HIS A 49 2.682 -9.845 -10.775 1.00 1.48 H new ATOM 0 HE1 HIS A 49 5.358 -11.747 -13.457 1.00 2.33 H new ATOM 0 HE2 HIS A 49 3.025 -11.810 -12.453 1.00 2.03 H new ATOM 558 N LEU A 50 6.443 -7.161 -7.253 1.00 0.50 N ATOM 559 CA LEU A 50 7.086 -6.039 -6.586 1.00 0.37 C ATOM 560 C LEU A 50 8.485 -5.778 -7.120 1.00 0.36 C ATOM 561 O LEU A 50 9.117 -6.646 -7.726 1.00 0.44 O ATOM 562 CB LEU A 50 7.171 -6.290 -5.084 1.00 0.40 C ATOM 563 CG LEU A 50 5.833 -6.359 -4.363 1.00 0.45 C ATOM 564 CD1 LEU A 50 6.035 -6.600 -2.886 1.00 1.04 C ATOM 565 CD2 LEU A 50 5.045 -5.086 -4.602 1.00 1.16 C ATOM 0 H LEU A 50 6.227 -7.946 -6.638 1.00 0.50 H new ATOM 0 HA LEU A 50 6.472 -5.161 -6.787 1.00 0.37 H new ATOM 0 HB2 LEU A 50 7.704 -7.226 -4.918 1.00 0.40 H new ATOM 0 HB3 LEU A 50 7.769 -5.498 -4.633 1.00 0.40 H new ATOM 0 HG LEU A 50 5.263 -7.197 -4.763 1.00 0.45 H new ATOM 0 HD11 LEU A 50 5.066 -6.646 -2.389 1.00 1.04 H new ATOM 0 HD12 LEU A 50 6.563 -7.542 -2.740 1.00 1.04 H new ATOM 0 HD13 LEU A 50 6.622 -5.786 -2.461 1.00 1.04 H new ATOM 0 HD21 LEU A 50 4.089 -5.147 -4.081 1.00 1.16 H new ATOM 0 HD22 LEU A 50 5.610 -4.233 -4.226 1.00 1.16 H new ATOM 0 HD23 LEU A 50 4.869 -4.962 -5.671 1.00 1.16 H new ATOM 577 N ASP A 51 8.951 -4.570 -6.877 1.00 0.36 N ATOM 578 CA ASP A 51 10.301 -4.164 -7.223 1.00 0.44 C ATOM 579 C ASP A 51 11.207 -4.397 -6.034 1.00 0.37 C ATOM 580 O ASP A 51 10.774 -4.242 -4.897 1.00 0.35 O ATOM 581 CB ASP A 51 10.318 -2.680 -7.566 1.00 0.59 C ATOM 582 CG ASP A 51 11.658 -2.212 -8.091 1.00 1.01 C ATOM 583 OD1 ASP A 51 11.958 -2.484 -9.269 1.00 1.28 O ATOM 584 OD2 ASP A 51 12.417 -1.577 -7.330 1.00 1.81 O ATOM 0 H ASP A 51 8.401 -3.836 -6.431 1.00 0.36 H new ATOM 0 HA ASP A 51 10.644 -4.744 -8.080 1.00 0.44 H new ATOM 0 HB2 ASP A 51 9.550 -2.476 -8.312 1.00 0.59 H new ATOM 0 HB3 ASP A 51 10.060 -2.104 -6.677 1.00 0.59 H new ATOM 589 N LYS A 52 12.463 -4.742 -6.294 1.00 0.38 N ATOM 590 CA LYS A 52 13.424 -4.975 -5.225 1.00 0.36 C ATOM 591 C LYS A 52 13.591 -3.732 -4.363 1.00 0.30 C ATOM 592 O LYS A 52 13.970 -3.830 -3.203 1.00 0.30 O ATOM 593 CB LYS A 52 14.782 -5.382 -5.787 1.00 0.47 C ATOM 594 CG LYS A 52 14.765 -6.697 -6.553 1.00 1.21 C ATOM 595 CD LYS A 52 14.582 -7.896 -5.636 1.00 2.20 C ATOM 596 CE LYS A 52 15.746 -8.038 -4.668 1.00 2.80 C ATOM 597 NZ LYS A 52 15.754 -9.363 -3.997 1.00 3.23 N ATOM 0 H LYS A 52 12.838 -4.866 -7.234 1.00 0.38 H new ATOM 0 HA LYS A 52 13.035 -5.787 -4.611 1.00 0.36 H new ATOM 0 HB2 LYS A 52 15.142 -4.593 -6.447 1.00 0.47 H new ATOM 0 HB3 LYS A 52 15.495 -5.460 -4.966 1.00 0.47 H new ATOM 0 HG2 LYS A 52 13.959 -6.677 -7.287 1.00 1.21 H new ATOM 0 HG3 LYS A 52 15.698 -6.805 -7.107 1.00 1.21 H new ATOM 0 HD2 LYS A 52 13.653 -7.789 -5.076 1.00 2.20 H new ATOM 0 HD3 LYS A 52 14.492 -8.803 -6.234 1.00 2.20 H new ATOM 0 HE2 LYS A 52 16.684 -7.898 -5.206 1.00 2.80 H new ATOM 0 HE3 LYS A 52 15.690 -7.251 -3.916 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 16.563 -9.418 -3.346 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 14.871 -9.487 -3.462 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 15.834 -10.114 -4.712 1.00 3.23 H new ATOM 611 N GLY A 53 13.313 -2.567 -4.938 1.00 0.34 N ATOM 612 CA GLY A 53 13.366 -1.337 -4.180 1.00 0.31 C ATOM 613 C GLY A 53 12.262 -1.264 -3.147 1.00 0.27 C ATOM 614 O GLY A 53 12.493 -0.852 -2.013 1.00 0.25 O ATOM 0 H GLY A 53 13.052 -2.456 -5.918 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.333 -1.257 -3.684 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.285 -0.488 -4.859 1.00 0.31 H new ATOM 618 N THR A 54 11.070 -1.689 -3.533 1.00 0.27 N ATOM 619 CA THR A 54 9.933 -1.689 -2.625 1.00 0.25 C ATOM 620 C THR A 54 9.973 -2.910 -1.719 1.00 0.20 C ATOM 621 O THR A 54 9.734 -2.809 -0.514 1.00 0.17 O ATOM 622 CB THR A 54 8.593 -1.647 -3.388 1.00 0.29 C ATOM 623 OG1 THR A 54 8.519 -0.444 -4.170 1.00 0.36 O ATOM 624 CG2 THR A 54 7.413 -1.710 -2.423 1.00 0.25 C ATOM 0 H THR A 54 10.864 -2.039 -4.469 1.00 0.27 H new ATOM 0 HA THR A 54 10.004 -0.787 -2.017 1.00 0.25 H new ATOM 0 HB THR A 54 8.544 -2.515 -4.046 1.00 0.29 H new ATOM 0 HG1 THR A 54 7.668 -0.421 -4.655 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.480 -1.679 -2.986 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.460 -2.636 -1.850 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.454 -0.860 -1.742 1.00 0.25 H new ATOM 632 N THR A 55 10.290 -4.056 -2.305 1.00 0.22 N ATOM 633 CA THR A 55 10.492 -5.276 -1.538 1.00 0.21 C ATOM 634 C THR A 55 11.543 -5.048 -0.451 1.00 0.19 C ATOM 635 O THR A 55 11.478 -5.630 0.636 1.00 0.19 O ATOM 636 CB THR A 55 10.929 -6.433 -2.455 1.00 0.26 C ATOM 637 OG1 THR A 55 9.906 -6.704 -3.421 1.00 0.30 O ATOM 638 CG2 THR A 55 11.227 -7.684 -1.650 1.00 0.29 C ATOM 0 H THR A 55 10.413 -4.166 -3.312 1.00 0.22 H new ATOM 0 HA THR A 55 9.545 -5.545 -1.070 1.00 0.21 H new ATOM 0 HB THR A 55 11.842 -6.134 -2.970 1.00 0.26 H new ATOM 0 HG1 THR A 55 9.919 -6.011 -4.114 1.00 0.30 H new ATOM 0 HG21 THR A 55 11.533 -8.485 -2.323 1.00 0.29 H new ATOM 0 HG22 THR A 55 12.030 -7.478 -0.942 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.333 -7.989 -1.107 1.00 0.29 H new ATOM 646 N ALA A 56 12.504 -4.187 -0.756 1.00 0.19 N ATOM 647 CA ALA A 56 13.523 -3.791 0.205 1.00 0.20 C ATOM 648 C ALA A 56 12.899 -3.210 1.471 1.00 0.18 C ATOM 649 O ALA A 56 13.174 -3.685 2.570 1.00 0.20 O ATOM 650 CB ALA A 56 14.469 -2.785 -0.422 1.00 0.23 C ATOM 0 H ALA A 56 12.599 -3.746 -1.671 1.00 0.19 H new ATOM 0 HA ALA A 56 14.083 -4.682 0.487 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.227 -2.496 0.306 1.00 0.23 H new ATOM 0 HB2 ALA A 56 14.952 -3.232 -1.291 1.00 0.23 H new ATOM 0 HB3 ALA A 56 13.909 -1.903 -0.732 1.00 0.23 H new ATOM 656 N LEU A 57 12.047 -2.194 1.310 1.00 0.16 N ATOM 657 CA LEU A 57 11.421 -1.528 2.460 1.00 0.15 C ATOM 658 C LEU A 57 10.639 -2.529 3.279 1.00 0.14 C ATOM 659 O LEU A 57 10.701 -2.540 4.508 1.00 0.16 O ATOM 660 CB LEU A 57 10.461 -0.415 2.037 1.00 0.18 C ATOM 661 CG LEU A 57 11.037 0.737 1.215 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.558 0.758 1.257 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.537 0.644 -0.212 1.00 0.24 C ATOM 0 H LEU A 57 11.775 -1.815 0.403 1.00 0.16 H new ATOM 0 HA LEU A 57 12.231 -1.091 3.043 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.653 -0.868 1.462 1.00 0.18 H new ATOM 0 HB3 LEU A 57 10.014 0.005 2.938 1.00 0.18 H new ATOM 0 HG LEU A 57 10.695 1.674 1.655 1.00 0.22 H new ATOM 0 HD11 LEU A 57 12.927 1.592 0.660 1.00 0.23 H new ATOM 0 HD12 LEU A 57 12.892 0.874 2.288 1.00 0.23 H new ATOM 0 HD13 LEU A 57 12.946 -0.177 0.853 1.00 0.23 H new ATOM 0 HD21 LEU A 57 10.949 1.467 -0.796 1.00 0.24 H new ATOM 0 HD22 LEU A 57 10.853 -0.304 -0.647 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.449 0.702 -0.221 1.00 0.24 H new ATOM 675 N LEU A 58 9.891 -3.362 2.579 1.00 0.12 N ATOM 676 CA LEU A 58 9.093 -4.395 3.213 1.00 0.13 C ATOM 677 C LEU A 58 9.982 -5.321 4.020 1.00 0.15 C ATOM 678 O LEU A 58 9.656 -5.678 5.149 1.00 0.18 O ATOM 679 CB LEU A 58 8.339 -5.189 2.157 1.00 0.15 C ATOM 680 CG LEU A 58 7.558 -4.338 1.151 1.00 0.15 C ATOM 681 CD1 LEU A 58 6.929 -5.224 0.100 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.487 -3.518 1.849 1.00 0.18 C ATOM 0 H LEU A 58 9.820 -3.342 1.562 1.00 0.12 H new ATOM 0 HA LEU A 58 8.375 -3.923 3.884 1.00 0.13 H new ATOM 0 HB2 LEU A 58 9.050 -5.809 1.612 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.645 -5.864 2.657 1.00 0.15 H new ATOM 0 HG LEU A 58 8.255 -3.652 0.671 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.376 -4.609 -0.610 1.00 0.17 H new ATOM 0 HD12 LEU A 58 7.709 -5.774 -0.426 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.248 -5.928 0.578 1.00 0.17 H new ATOM 0 HD21 LEU A 58 5.947 -2.923 1.113 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.791 -4.186 2.357 1.00 0.18 H new ATOM 0 HD23 LEU A 58 6.953 -2.856 2.579 1.00 0.18 H new ATOM 694 N GLY A 59 11.108 -5.699 3.432 1.00 0.16 N ATOM 695 CA GLY A 59 12.078 -6.509 4.135 1.00 0.21 C ATOM 696 C GLY A 59 12.621 -5.821 5.377 1.00 0.22 C ATOM 697 O GLY A 59 12.872 -6.473 6.392 1.00 0.26 O ATOM 0 H GLY A 59 11.367 -5.457 2.476 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.618 -7.455 4.420 1.00 0.21 H new ATOM 0 HA3 GLY A 59 12.904 -6.745 3.464 1.00 0.21 H new ATOM 701 N LEU A 60 12.787 -4.500 5.304 1.00 0.20 N ATOM 702 CA LEU A 60 13.257 -3.713 6.447 1.00 0.23 C ATOM 703 C LEU A 60 12.272 -3.828 7.598 1.00 0.22 C ATOM 704 O LEU A 60 12.649 -3.936 8.765 1.00 0.31 O ATOM 705 CB LEU A 60 13.402 -2.229 6.077 1.00 0.24 C ATOM 706 CG LEU A 60 14.219 -1.929 4.818 1.00 0.28 C ATOM 707 CD1 LEU A 60 14.533 -0.444 4.731 1.00 0.34 C ATOM 708 CD2 LEU A 60 15.488 -2.758 4.800 1.00 0.34 C ATOM 0 H LEU A 60 12.603 -3.951 4.464 1.00 0.20 H new ATOM 0 HA LEU A 60 14.231 -4.106 6.740 1.00 0.23 H new ATOM 0 HB2 LEU A 60 12.405 -1.808 5.948 1.00 0.24 H new ATOM 0 HB3 LEU A 60 13.862 -1.709 6.917 1.00 0.24 H new ATOM 0 HG LEU A 60 13.627 -2.200 3.944 1.00 0.28 H new ATOM 0 HD11 LEU A 60 15.114 -0.247 3.830 1.00 0.34 H new ATOM 0 HD12 LEU A 60 13.603 0.123 4.694 1.00 0.34 H new ATOM 0 HD13 LEU A 60 15.107 -0.142 5.607 1.00 0.34 H new ATOM 0 HD21 LEU A 60 16.057 -2.532 3.898 1.00 0.34 H new ATOM 0 HD22 LEU A 60 16.090 -2.521 5.678 1.00 0.34 H new ATOM 0 HD23 LEU A 60 15.231 -3.817 4.811 1.00 0.34 H new ATOM 720 N LEU A 61 11.003 -3.810 7.241 1.00 0.19 N ATOM 721 CA LEU A 61 9.917 -3.844 8.211 1.00 0.23 C ATOM 722 C LEU A 61 9.476 -5.279 8.492 1.00 0.27 C ATOM 723 O LEU A 61 8.526 -5.512 9.237 1.00 0.36 O ATOM 724 CB LEU A 61 8.750 -3.018 7.679 1.00 0.24 C ATOM 725 CG LEU A 61 9.110 -1.574 7.329 1.00 0.22 C ATOM 726 CD1 LEU A 61 8.287 -1.098 6.153 1.00 0.26 C ATOM 727 CD2 LEU A 61 8.892 -0.657 8.520 1.00 0.27 C ATOM 0 H LEU A 61 10.692 -3.771 6.270 1.00 0.19 H new ATOM 0 HA LEU A 61 10.266 -3.419 9.152 1.00 0.23 H new ATOM 0 HB2 LEU A 61 8.350 -3.506 6.790 1.00 0.24 H new ATOM 0 HB3 LEU A 61 7.955 -3.012 8.425 1.00 0.24 H new ATOM 0 HG LEU A 61 10.166 -1.544 7.060 1.00 0.22 H new ATOM 0 HD11 LEU A 61 8.554 -0.068 5.915 1.00 0.26 H new ATOM 0 HD12 LEU A 61 8.485 -1.733 5.290 1.00 0.26 H new ATOM 0 HD13 LEU A 61 7.228 -1.149 6.406 1.00 0.26 H new ATOM 0 HD21 LEU A 61 9.155 0.365 8.246 1.00 0.27 H new ATOM 0 HD22 LEU A 61 7.845 -0.694 8.821 1.00 0.27 H new ATOM 0 HD23 LEU A 61 9.519 -0.983 9.350 1.00 0.27 H new ATOM 739 N ASN A 62 10.166 -6.226 7.857 1.00 0.24 N ATOM 740 CA ASN A 62 9.972 -7.657 8.106 1.00 0.30 C ATOM 741 C ASN A 62 8.600 -8.111 7.607 1.00 0.28 C ATOM 742 O ASN A 62 7.990 -9.040 8.138 1.00 0.34 O ATOM 743 CB ASN A 62 10.164 -7.980 9.595 1.00 0.41 C ATOM 744 CG ASN A 62 10.273 -9.471 9.884 1.00 1.11 C ATOM 745 OD1 ASN A 62 9.290 -10.129 10.231 1.00 1.89 O ATOM 746 ND2 ASN A 62 11.468 -10.014 9.743 1.00 1.87 N ATOM 0 H ASN A 62 10.877 -6.024 7.154 1.00 0.24 H new ATOM 0 HA ASN A 62 10.727 -8.211 7.548 1.00 0.30 H new ATOM 0 HB2 ASN A 62 11.065 -7.482 9.953 1.00 0.41 H new ATOM 0 HB3 ASN A 62 9.327 -7.569 10.159 1.00 0.41 H new ATOM 0 HD21 ASN A 62 11.600 -11.009 9.923 1.00 1.87 H new ATOM 0 HD22 ASN A 62 12.259 -9.438 9.454 1.00 1.87 H new ATOM 753 N ILE A 63 8.117 -7.448 6.572 1.00 0.23 N ATOM 754 CA ILE A 63 6.855 -7.807 5.962 1.00 0.24 C ATOM 755 C ILE A 63 7.043 -8.978 5.016 1.00 0.24 C ATOM 756 O ILE A 63 8.056 -9.075 4.320 1.00 0.23 O ATOM 757 CB ILE A 63 6.256 -6.611 5.203 1.00 0.22 C ATOM 758 CG1 ILE A 63 6.044 -5.456 6.172 1.00 0.24 C ATOM 759 CG2 ILE A 63 4.944 -6.992 4.527 1.00 0.26 C ATOM 760 CD1 ILE A 63 5.905 -4.129 5.484 1.00 0.22 C ATOM 0 H ILE A 63 8.585 -6.654 6.136 1.00 0.23 H new ATOM 0 HA ILE A 63 6.164 -8.096 6.754 1.00 0.24 H new ATOM 0 HB ILE A 63 6.951 -6.305 4.421 1.00 0.22 H new ATOM 0 HG12 ILE A 63 5.150 -5.647 6.765 1.00 0.24 H new ATOM 0 HG13 ILE A 63 6.883 -5.413 6.866 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.543 -6.128 3.998 1.00 0.26 H new ATOM 0 HG22 ILE A 63 5.121 -7.801 3.818 1.00 0.26 H new ATOM 0 HG23 ILE A 63 4.228 -7.320 5.281 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.756 -3.347 6.229 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.809 -3.919 4.913 1.00 0.22 H new ATOM 0 HD13 ILE A 63 5.048 -4.156 4.810 1.00 0.22 H new ATOM 772 N LYS A 64 6.073 -9.870 5.007 1.00 0.29 N ATOM 773 CA LYS A 64 6.124 -11.037 4.150 1.00 0.31 C ATOM 774 C LYS A 64 5.420 -10.748 2.832 1.00 0.29 C ATOM 775 O LYS A 64 4.225 -10.447 2.799 1.00 0.31 O ATOM 776 CB LYS A 64 5.511 -12.265 4.846 1.00 0.41 C ATOM 777 CG LYS A 64 4.248 -11.971 5.649 1.00 0.87 C ATOM 778 CD LYS A 64 4.557 -11.519 7.070 1.00 0.85 C ATOM 779 CE LYS A 64 5.107 -12.657 7.910 1.00 1.65 C ATOM 780 NZ LYS A 64 4.098 -13.728 8.125 1.00 2.22 N ATOM 0 H LYS A 64 5.236 -9.808 5.587 1.00 0.29 H new ATOM 0 HA LYS A 64 7.169 -11.267 3.943 1.00 0.31 H new ATOM 0 HB2 LYS A 64 5.280 -13.017 4.092 1.00 0.41 H new ATOM 0 HB3 LYS A 64 6.257 -12.700 5.512 1.00 0.41 H new ATOM 0 HG2 LYS A 64 3.670 -11.198 5.142 1.00 0.87 H new ATOM 0 HG3 LYS A 64 3.625 -12.865 5.682 1.00 0.87 H new ATOM 0 HD2 LYS A 64 5.279 -10.703 7.044 1.00 0.85 H new ATOM 0 HD3 LYS A 64 3.651 -11.128 7.534 1.00 0.85 H new ATOM 0 HE2 LYS A 64 5.984 -13.079 7.420 1.00 1.65 H new ATOM 0 HE3 LYS A 64 5.436 -12.270 8.874 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 4.396 -14.331 8.918 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 3.177 -13.298 8.344 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 4.015 -14.305 7.264 1.00 2.22 H new ATOM 794 N ILE A 65 6.179 -10.838 1.749 1.00 0.26 N ATOM 795 CA ILE A 65 5.689 -10.504 0.417 1.00 0.25 C ATOM 796 C ILE A 65 4.728 -11.580 -0.096 1.00 0.29 C ATOM 797 O ILE A 65 3.806 -11.295 -0.861 1.00 0.27 O ATOM 798 CB ILE A 65 6.865 -10.307 -0.585 1.00 0.25 C ATOM 799 CG1 ILE A 65 7.594 -8.976 -0.352 1.00 0.24 C ATOM 800 CG2 ILE A 65 6.372 -10.352 -2.021 1.00 0.28 C ATOM 801 CD1 ILE A 65 8.294 -8.856 0.985 1.00 0.24 C ATOM 0 H ILE A 65 7.152 -11.144 1.768 1.00 0.26 H new ATOM 0 HA ILE A 65 5.147 -9.562 0.493 1.00 0.25 H new ATOM 0 HB ILE A 65 7.562 -11.127 -0.412 1.00 0.25 H new ATOM 0 HG12 ILE A 65 8.330 -8.838 -1.144 1.00 0.24 H new ATOM 0 HG13 ILE A 65 6.873 -8.163 -0.442 1.00 0.24 H new ATOM 0 HG21 ILE A 65 7.214 -10.212 -2.699 1.00 0.28 H new ATOM 0 HG22 ILE A 65 5.906 -11.318 -2.216 1.00 0.28 H new ATOM 0 HG23 ILE A 65 5.642 -9.558 -2.180 1.00 0.28 H new ATOM 0 HD11 ILE A 65 8.779 -7.882 1.056 1.00 0.24 H new ATOM 0 HD12 ILE A 65 7.564 -8.957 1.788 1.00 0.24 H new ATOM 0 HD13 ILE A 65 9.044 -9.642 1.075 1.00 0.24 H new ATOM 813 N GLY A 66 4.932 -12.813 0.351 1.00 0.38 N ATOM 814 CA GLY A 66 4.074 -13.906 -0.070 1.00 0.46 C ATOM 815 C GLY A 66 2.693 -13.834 0.557 1.00 0.49 C ATOM 816 O GLY A 66 1.750 -14.465 0.076 1.00 0.57 O ATOM 0 H GLY A 66 5.676 -13.076 0.997 1.00 0.38 H new ATOM 0 HA2 GLY A 66 3.978 -13.891 -1.156 1.00 0.46 H new ATOM 0 HA3 GLY A 66 4.541 -14.854 0.196 1.00 0.46 H new ATOM 820 N ASP A 67 2.576 -13.064 1.632 1.00 0.47 N ATOM 821 CA ASP A 67 1.304 -12.890 2.323 1.00 0.52 C ATOM 822 C ASP A 67 0.520 -11.739 1.709 1.00 0.45 C ATOM 823 O ASP A 67 -0.699 -11.643 1.868 1.00 0.53 O ATOM 824 CB ASP A 67 1.550 -12.631 3.812 1.00 0.64 C ATOM 825 CG ASP A 67 0.301 -12.214 4.568 1.00 0.75 C ATOM 826 OD1 ASP A 67 -0.529 -13.090 4.889 1.00 0.86 O ATOM 827 OD2 ASP A 67 0.162 -11.010 4.869 1.00 0.85 O ATOM 0 H ASP A 67 3.352 -12.547 2.046 1.00 0.47 H new ATOM 0 HA ASP A 67 0.718 -13.803 2.215 1.00 0.52 H new ATOM 0 HB2 ASP A 67 1.956 -13.534 4.268 1.00 0.64 H new ATOM 0 HB3 ASP A 67 2.306 -11.853 3.917 1.00 0.64 H new ATOM 832 N LEU A 68 1.232 -10.884 0.989 1.00 0.36 N ATOM 833 CA LEU A 68 0.636 -9.712 0.368 1.00 0.32 C ATOM 834 C LEU A 68 -0.464 -10.109 -0.597 1.00 0.35 C ATOM 835 O LEU A 68 -0.264 -10.924 -1.498 1.00 0.46 O ATOM 836 CB LEU A 68 1.706 -8.899 -0.349 1.00 0.26 C ATOM 837 CG LEU A 68 2.761 -8.298 0.572 1.00 0.26 C ATOM 838 CD1 LEU A 68 3.801 -7.541 -0.230 1.00 0.27 C ATOM 839 CD2 LEU A 68 2.097 -7.385 1.584 1.00 0.35 C ATOM 0 H LEU A 68 2.233 -10.983 0.820 1.00 0.36 H new ATOM 0 HA LEU A 68 0.191 -9.098 1.151 1.00 0.32 H new ATOM 0 HB2 LEU A 68 2.201 -9.537 -1.081 1.00 0.26 H new ATOM 0 HB3 LEU A 68 1.223 -8.094 -0.903 1.00 0.26 H new ATOM 0 HG LEU A 68 3.267 -9.104 1.103 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.545 -7.119 0.445 1.00 0.27 H new ATOM 0 HD12 LEU A 68 4.289 -8.222 -0.928 1.00 0.27 H new ATOM 0 HD13 LEU A 68 3.318 -6.737 -0.785 1.00 0.27 H new ATOM 0 HD21 LEU A 68 2.855 -6.957 2.241 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.574 -6.583 1.063 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.384 -7.957 2.177 1.00 0.35 H new ATOM 851 N LYS A 69 -1.629 -9.521 -0.390 1.00 0.33 N ATOM 852 CA LYS A 69 -2.821 -9.895 -1.119 1.00 0.40 C ATOM 853 C LYS A 69 -3.006 -9.065 -2.387 1.00 0.35 C ATOM 854 O LYS A 69 -2.745 -9.538 -3.493 1.00 0.62 O ATOM 855 CB LYS A 69 -4.038 -9.742 -0.214 1.00 0.48 C ATOM 856 CG LYS A 69 -4.036 -10.662 0.998 1.00 0.69 C ATOM 857 CD LYS A 69 -4.021 -12.130 0.597 1.00 1.45 C ATOM 858 CE LYS A 69 -4.111 -13.041 1.812 1.00 1.54 C ATOM 859 NZ LYS A 69 -2.990 -12.814 2.763 1.00 2.01 N ATOM 0 H LYS A 69 -1.772 -8.772 0.288 1.00 0.33 H new ATOM 0 HA LYS A 69 -2.711 -10.935 -1.427 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -4.094 -8.709 0.129 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -4.938 -9.933 -0.799 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -3.165 -10.446 1.616 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -4.917 -10.461 1.607 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -4.855 -12.333 -0.074 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -3.107 -12.348 0.044 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -5.059 -12.872 2.322 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -4.105 -14.081 1.486 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -2.662 -13.727 3.137 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -2.207 -12.340 2.269 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -3.317 -12.215 3.548 1.00 2.01 H new ATOM 873 N ASP A 70 -3.450 -7.828 -2.223 1.00 0.22 N ATOM 874 CA ASP A 70 -3.799 -6.991 -3.367 1.00 0.18 C ATOM 875 C ASP A 70 -2.596 -6.185 -3.851 1.00 0.15 C ATOM 876 O ASP A 70 -1.639 -6.755 -4.379 1.00 0.21 O ATOM 877 CB ASP A 70 -4.969 -6.068 -3.015 1.00 0.23 C ATOM 878 CG ASP A 70 -6.236 -6.835 -2.692 1.00 0.69 C ATOM 879 OD1 ASP A 70 -6.942 -7.261 -3.634 1.00 1.09 O ATOM 880 OD2 ASP A 70 -6.536 -7.018 -1.493 1.00 1.07 O ATOM 0 H ASP A 70 -3.578 -7.381 -1.315 1.00 0.22 H new ATOM 0 HA ASP A 70 -4.107 -7.644 -4.183 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -4.695 -5.449 -2.161 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -5.159 -5.393 -3.850 1.00 0.23 H new ATOM 885 N LEU A 71 -2.642 -4.869 -3.683 1.00 0.14 N ATOM 886 CA LEU A 71 -1.515 -4.012 -4.048 1.00 0.13 C ATOM 887 C LEU A 71 -0.775 -3.525 -2.816 1.00 0.13 C ATOM 888 O LEU A 71 -1.233 -3.701 -1.684 1.00 0.15 O ATOM 889 CB LEU A 71 -1.962 -2.765 -4.820 1.00 0.12 C ATOM 890 CG LEU A 71 -2.434 -2.955 -6.260 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.653 -4.052 -6.956 1.00 0.15 C ATOM 892 CD2 LEU A 71 -3.928 -3.212 -6.311 1.00 0.12 C ATOM 0 H LEU A 71 -3.444 -4.371 -3.298 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.870 -4.628 -4.675 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.771 -2.296 -4.261 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -1.131 -2.060 -4.829 1.00 0.12 H new ATOM 0 HG LEU A 71 -2.240 -2.029 -6.802 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -2.013 -4.162 -7.979 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.594 -3.792 -6.970 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.789 -4.991 -6.420 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -4.239 -3.344 -7.347 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -4.162 -4.113 -5.744 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.458 -2.364 -5.878 1.00 0.12 H new ATOM 904 N VAL A 72 0.364 -2.904 -3.064 1.00 0.14 N ATOM 905 CA VAL A 72 1.077 -2.140 -2.055 1.00 0.14 C ATOM 906 C VAL A 72 1.241 -0.726 -2.600 1.00 0.14 C ATOM 907 O VAL A 72 0.973 -0.495 -3.774 1.00 0.16 O ATOM 908 CB VAL A 72 2.459 -2.771 -1.672 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.587 -4.186 -2.206 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.646 -1.914 -2.115 1.00 0.21 C ATOM 0 H VAL A 72 0.823 -2.915 -3.975 1.00 0.14 H new ATOM 0 HA VAL A 72 0.504 -2.139 -1.128 1.00 0.14 H new ATOM 0 HB VAL A 72 2.486 -2.809 -0.583 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.557 -4.595 -1.923 1.00 0.25 H new ATOM 0 HG12 VAL A 72 1.795 -4.806 -1.786 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.501 -4.174 -3.293 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.576 -2.402 -1.823 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.624 -1.794 -3.198 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.585 -0.935 -1.640 1.00 0.21 H new ATOM 920 N GLY A 73 1.634 0.221 -1.776 1.00 0.15 N ATOM 921 CA GLY A 73 1.833 1.562 -2.270 1.00 0.18 C ATOM 922 C GLY A 73 3.077 2.189 -1.702 1.00 0.22 C ATOM 923 O GLY A 73 3.429 1.930 -0.554 1.00 0.37 O ATOM 0 H GLY A 73 1.818 0.091 -0.781 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.900 1.542 -3.358 1.00 0.18 H new ATOM 0 HA3 GLY A 73 0.968 2.175 -2.015 1.00 0.18 H new ATOM 927 N LEU A 74 3.758 2.992 -2.500 1.00 0.15 N ATOM 928 CA LEU A 74 4.907 3.720 -2.000 1.00 0.15 C ATOM 929 C LEU A 74 4.538 5.178 -1.742 1.00 0.14 C ATOM 930 O LEU A 74 3.938 5.844 -2.588 1.00 0.16 O ATOM 931 CB LEU A 74 6.166 3.565 -2.906 1.00 0.20 C ATOM 932 CG LEU A 74 6.200 4.233 -4.304 1.00 0.22 C ATOM 933 CD1 LEU A 74 4.960 3.924 -5.122 1.00 0.24 C ATOM 934 CD2 LEU A 74 6.433 5.737 -4.205 1.00 0.29 C ATOM 0 H LEU A 74 3.539 3.154 -3.483 1.00 0.15 H new ATOM 0 HA LEU A 74 5.193 3.275 -1.047 1.00 0.15 H new ATOM 0 HB2 LEU A 74 7.019 3.945 -2.344 1.00 0.20 H new ATOM 0 HB3 LEU A 74 6.331 2.498 -3.052 1.00 0.20 H new ATOM 0 HG LEU A 74 7.048 3.799 -4.833 1.00 0.22 H new ATOM 0 HD11 LEU A 74 5.033 4.415 -6.092 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.878 2.847 -5.266 1.00 0.24 H new ATOM 0 HD13 LEU A 74 4.077 4.288 -4.596 1.00 0.24 H new ATOM 0 HD21 LEU A 74 6.450 6.169 -5.206 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.629 6.192 -3.627 1.00 0.29 H new ATOM 0 HD23 LEU A 74 7.386 5.926 -3.712 1.00 0.29 H new ATOM 946 N ASN A 75 4.842 5.622 -0.527 1.00 0.18 N ATOM 947 CA ASN A 75 4.618 7.004 -0.097 1.00 0.20 C ATOM 948 C ASN A 75 3.150 7.392 -0.235 1.00 0.22 C ATOM 949 O ASN A 75 2.803 8.386 -0.876 1.00 0.28 O ATOM 950 CB ASN A 75 5.514 7.984 -0.870 1.00 0.25 C ATOM 951 CG ASN A 75 6.988 7.862 -0.508 1.00 0.91 C ATOM 952 OD1 ASN A 75 7.723 8.850 -0.509 1.00 1.85 O ATOM 953 ND2 ASN A 75 7.440 6.651 -0.215 1.00 0.92 N ATOM 0 H ASN A 75 5.254 5.031 0.195 1.00 0.18 H new ATOM 0 HA ASN A 75 4.887 7.065 0.957 1.00 0.20 H new ATOM 0 HB2 ASN A 75 5.394 7.810 -1.939 1.00 0.25 H new ATOM 0 HB3 ASN A 75 5.181 9.003 -0.673 1.00 0.25 H new ATOM 0 HD21 ASN A 75 8.424 6.517 0.019 1.00 0.92 H new ATOM 0 HD22 ASN A 75 6.804 5.853 -0.223 1.00 0.92 H new ATOM 960 N CYS A 76 2.293 6.598 0.387 1.00 0.24 N ATOM 961 CA CYS A 76 0.859 6.818 0.346 1.00 0.28 C ATOM 962 C CYS A 76 0.422 7.761 1.458 1.00 0.33 C ATOM 963 O CYS A 76 0.947 7.715 2.568 1.00 0.39 O ATOM 964 CB CYS A 76 0.121 5.488 0.486 1.00 0.33 C ATOM 965 SG CYS A 76 0.656 4.218 -0.701 1.00 1.12 S ATOM 0 H CYS A 76 2.573 5.784 0.934 1.00 0.24 H new ATOM 0 HA CYS A 76 0.613 7.273 -0.614 1.00 0.28 H new ATOM 0 HB2 CYS A 76 0.265 5.109 1.498 1.00 0.33 H new ATOM 0 HB3 CYS A 76 -0.948 5.662 0.360 1.00 0.33 H new ATOM 970 N SER A 77 -0.532 8.613 1.144 1.00 0.35 N ATOM 971 CA SER A 77 -1.075 9.553 2.110 1.00 0.39 C ATOM 972 C SER A 77 -2.377 9.004 2.691 1.00 0.38 C ATOM 973 O SER A 77 -3.295 8.659 1.942 1.00 0.37 O ATOM 974 CB SER A 77 -1.324 10.906 1.437 1.00 0.43 C ATOM 975 OG SER A 77 -1.630 11.914 2.387 1.00 1.26 O ATOM 0 H SER A 77 -0.953 8.676 0.217 1.00 0.35 H new ATOM 0 HA SER A 77 -0.358 9.690 2.919 1.00 0.39 H new ATOM 0 HB2 SER A 77 -0.441 11.198 0.868 1.00 0.43 H new ATOM 0 HB3 SER A 77 -2.145 10.814 0.726 1.00 0.43 H new ATOM 0 HG SER A 77 -1.781 12.764 1.924 1.00 1.26 H new ATOM 981 N PRO A 78 -2.458 8.866 4.027 1.00 0.44 N ATOM 982 CA PRO A 78 -3.684 8.438 4.702 1.00 0.46 C ATOM 983 C PRO A 78 -4.769 9.510 4.657 1.00 0.47 C ATOM 984 O PRO A 78 -4.579 10.628 5.143 1.00 0.54 O ATOM 985 CB PRO A 78 -3.244 8.183 6.153 1.00 0.56 C ATOM 986 CG PRO A 78 -1.751 8.206 6.131 1.00 0.61 C ATOM 987 CD PRO A 78 -1.365 9.088 4.981 1.00 0.56 C ATOM 0 HA PRO A 78 -4.120 7.561 4.223 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -3.638 8.948 6.822 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -3.616 7.223 6.512 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -1.353 8.593 7.069 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -1.348 7.201 6.004 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -1.293 10.134 5.279 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.398 8.808 4.562 1.00 0.56 H new ATOM 995 N LEU A 79 -5.899 9.160 4.065 1.00 0.44 N ATOM 996 CA LEU A 79 -7.021 10.073 3.935 1.00 0.49 C ATOM 997 C LEU A 79 -8.005 9.844 5.075 1.00 0.57 C ATOM 998 O LEU A 79 -8.937 9.045 4.960 1.00 0.60 O ATOM 999 CB LEU A 79 -7.707 9.839 2.589 1.00 0.46 C ATOM 1000 CG LEU A 79 -6.748 9.714 1.400 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -7.510 9.415 0.126 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -5.913 10.973 1.241 1.00 0.86 C ATOM 0 H LEU A 79 -6.064 8.237 3.662 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.665 11.102 3.982 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -8.306 8.930 2.654 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.396 10.662 2.399 1.00 0.46 H new ATOM 0 HG LEU A 79 -6.072 8.882 1.599 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -6.810 9.330 -0.705 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -8.054 8.477 0.239 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -8.215 10.222 -0.074 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -5.241 10.859 0.391 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -6.570 11.826 1.072 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -5.328 11.139 2.146 1.00 0.86 H new ATOM 1143 N ALA A 91 -3.271 11.688 -6.059 1.00 0.54 N ATOM 1144 CA ALA A 91 -2.690 10.528 -6.719 1.00 0.45 C ATOM 1145 C ALA A 91 -3.719 9.412 -6.872 1.00 0.39 C ATOM 1146 O ALA A 91 -4.927 9.669 -6.885 1.00 0.47 O ATOM 1147 CB ALA A 91 -1.485 10.045 -5.934 1.00 0.45 C ATOM 0 HA ALA A 91 -2.369 10.819 -7.719 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -1.052 9.176 -6.430 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -0.742 10.841 -5.881 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -1.794 9.770 -4.926 1.00 0.45 H new ATOM 1153 N GLN A 92 -3.243 8.179 -7.011 1.00 0.29 N ATOM 1154 CA GLN A 92 -4.120 7.033 -7.134 1.00 0.26 C ATOM 1155 C GLN A 92 -4.687 6.670 -5.761 1.00 0.22 C ATOM 1156 O GLN A 92 -3.954 6.567 -4.778 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.354 5.866 -7.778 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.477 4.545 -7.045 1.00 0.24 C ATOM 1159 CD GLN A 92 -3.236 3.350 -7.945 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -3.792 2.277 -7.726 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -2.405 3.521 -8.961 1.00 0.78 N ATOM 0 H GLN A 92 -2.249 7.953 -7.041 1.00 0.29 H new ATOM 0 HA GLN A 92 -4.963 7.269 -7.783 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -3.712 5.734 -8.799 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -2.299 6.133 -7.842 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -2.763 4.524 -6.221 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.472 4.469 -6.607 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -1.962 4.428 -9.111 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -2.208 2.746 -9.594 1.00 0.78 H new ATOM 1170 N THR A 93 -5.994 6.496 -5.690 1.00 0.18 N ATOM 1171 CA THR A 93 -6.660 6.297 -4.420 1.00 0.17 C ATOM 1172 C THR A 93 -7.075 4.839 -4.244 1.00 0.17 C ATOM 1173 O THR A 93 -7.789 4.270 -5.075 1.00 0.21 O ATOM 1174 CB THR A 93 -7.889 7.214 -4.316 1.00 0.22 C ATOM 1175 OG1 THR A 93 -7.782 8.252 -5.300 1.00 0.39 O ATOM 1176 CG2 THR A 93 -7.972 7.842 -2.933 1.00 0.29 C ATOM 0 H THR A 93 -6.615 6.489 -6.499 1.00 0.18 H new ATOM 0 HA THR A 93 -5.959 6.551 -3.625 1.00 0.17 H new ATOM 0 HB THR A 93 -8.788 6.622 -4.486 1.00 0.22 H new ATOM 0 HG1 THR A 93 -8.563 8.840 -5.241 1.00 0.39 H new ATOM 0 HG21 THR A 93 -8.848 8.488 -2.879 1.00 0.29 H new ATOM 0 HG22 THR A 93 -8.053 7.057 -2.181 1.00 0.29 H new ATOM 0 HG23 THR A 93 -7.075 8.432 -2.747 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.610 4.239 -3.163 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.875 2.835 -2.883 1.00 0.16 C ATOM 1186 C VAL A 94 -7.286 2.619 -1.431 1.00 0.19 C ATOM 1187 O VAL A 94 -7.136 3.499 -0.585 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.643 1.950 -3.177 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.440 1.773 -4.671 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.395 2.537 -2.538 1.00 0.18 C ATOM 0 H VAL A 94 -6.041 4.706 -2.457 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.695 2.546 -3.541 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.827 0.968 -2.742 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.566 1.146 -4.848 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.321 1.299 -5.104 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -5.287 2.747 -5.135 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.539 1.898 -2.757 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -4.216 3.535 -2.939 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.534 2.600 -1.459 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.809 1.440 -1.163 1.00 0.20 N ATOM 1201 CA CYS A 95 -8.184 1.039 0.179 1.00 0.24 C ATOM 1202 C CYS A 95 -7.236 -0.050 0.652 1.00 0.20 C ATOM 1203 O CYS A 95 -7.189 -1.129 0.066 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.627 0.534 0.201 1.00 0.29 C ATOM 1205 SG CYS A 95 -10.152 -0.131 1.813 1.00 0.71 S ATOM 0 H CYS A 95 -7.987 0.729 -1.873 1.00 0.20 H new ATOM 0 HA CYS A 95 -8.116 1.897 0.847 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -10.292 1.352 -0.078 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.742 -0.242 -0.556 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.386 -0.532 1.736 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.481 0.238 1.693 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.417 -0.652 2.129 1.00 0.21 C ATOM 1212 C CYS A 96 -5.676 -1.144 3.542 1.00 0.22 C ATOM 1213 O CYS A 96 -6.302 -0.454 4.345 1.00 0.33 O ATOM 1214 CB CYS A 96 -4.089 0.088 2.034 1.00 0.27 C ATOM 1215 SG CYS A 96 -3.880 0.966 0.448 1.00 0.61 S ATOM 0 H CYS A 96 -6.583 1.083 2.256 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.382 -1.530 1.484 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -4.018 0.804 2.853 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -3.272 -0.623 2.161 1.00 0.27 H new ATOM 1220 N THR A 97 -5.197 -2.350 3.832 1.00 0.20 N ATOM 1221 CA THR A 97 -5.491 -2.997 5.101 1.00 0.24 C ATOM 1222 C THR A 97 -4.628 -2.422 6.214 1.00 0.25 C ATOM 1223 O THR A 97 -5.054 -2.337 7.367 1.00 0.32 O ATOM 1224 CB THR A 97 -5.287 -4.533 5.020 1.00 0.29 C ATOM 1225 OG1 THR A 97 -5.575 -5.142 6.285 1.00 0.38 O ATOM 1226 CG2 THR A 97 -3.867 -4.887 4.605 1.00 0.28 C ATOM 0 H THR A 97 -4.605 -2.896 3.206 1.00 0.20 H new ATOM 0 HA THR A 97 -6.540 -2.802 5.326 1.00 0.24 H new ATOM 0 HB THR A 97 -5.974 -4.913 4.264 1.00 0.29 H new ATOM 0 HG1 THR A 97 -4.817 -5.010 6.892 1.00 0.38 H new ATOM 0 HG21 THR A 97 -3.761 -5.971 4.559 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.657 -4.460 3.624 1.00 0.28 H new ATOM 0 HG23 THR A 97 -3.164 -4.484 5.334 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.418 -2.015 5.856 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.452 -1.505 6.822 1.00 0.24 C ATOM 1236 C ASN A 98 -1.459 -0.597 6.122 1.00 0.21 C ATOM 1237 O ASN A 98 -1.342 -0.628 4.897 1.00 0.23 O ATOM 1238 CB ASN A 98 -1.687 -2.648 7.511 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.539 -3.462 8.468 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -3.136 -4.471 8.086 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -2.609 -3.027 9.715 1.00 0.63 N ATOM 0 H ASN A 98 -3.079 -2.028 4.894 1.00 0.22 H new ATOM 0 HA ASN A 98 -3.002 -0.950 7.582 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -1.278 -3.311 6.749 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -0.841 -2.230 8.057 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -3.172 -3.531 10.400 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -2.100 -2.188 9.992 1.00 0.63 H new ATOM 1248 N THR A 99 -0.743 0.196 6.899 1.00 0.23 N ATOM 1249 CA THR A 99 0.278 1.068 6.360 1.00 0.23 C ATOM 1250 C THR A 99 1.489 1.067 7.281 1.00 0.22 C ATOM 1251 O THR A 99 1.359 0.878 8.495 1.00 0.26 O ATOM 1252 CB THR A 99 -0.244 2.510 6.170 1.00 0.31 C ATOM 1253 OG1 THR A 99 0.719 3.298 5.458 1.00 0.40 O ATOM 1254 CG2 THR A 99 -0.557 3.171 7.505 1.00 0.42 C ATOM 0 H THR A 99 -0.853 0.252 7.911 1.00 0.23 H new ATOM 0 HA THR A 99 0.562 0.689 5.378 1.00 0.23 H new ATOM 0 HB THR A 99 -1.167 2.452 5.592 1.00 0.31 H new ATOM 0 HG1 THR A 99 0.637 3.125 4.497 1.00 0.40 H new ATOM 0 HG21 THR A 99 -0.922 4.184 7.333 1.00 0.42 H new ATOM 0 HG22 THR A 99 -1.321 2.594 8.026 1.00 0.42 H new ATOM 0 HG23 THR A 99 0.347 3.209 8.113 1.00 0.42 H new ATOM 1262 N TYR A 100 2.662 1.241 6.704 1.00 0.24 N ATOM 1263 CA TYR A 100 3.887 1.280 7.480 1.00 0.29 C ATOM 1264 C TYR A 100 4.745 2.442 7.013 1.00 0.26 C ATOM 1265 O TYR A 100 4.620 2.889 5.868 1.00 0.25 O ATOM 1266 CB TYR A 100 4.671 -0.033 7.345 1.00 0.41 C ATOM 1267 CG TYR A 100 3.871 -1.273 7.670 1.00 0.32 C ATOM 1268 CD1 TYR A 100 3.784 -1.740 8.976 1.00 0.71 C ATOM 1269 CD2 TYR A 100 3.198 -1.972 6.678 1.00 0.58 C ATOM 1270 CE1 TYR A 100 3.052 -2.869 9.281 1.00 0.77 C ATOM 1271 CE2 TYR A 100 2.461 -3.101 6.977 1.00 0.61 C ATOM 1272 CZ TYR A 100 2.406 -3.559 8.259 1.00 0.47 C ATOM 1273 OH TYR A 100 1.659 -4.669 8.583 1.00 0.62 O ATOM 0 H TYR A 100 2.793 1.358 5.699 1.00 0.24 H new ATOM 0 HA TYR A 100 3.626 1.412 8.530 1.00 0.29 H new ATOM 0 HB2 TYR A 100 5.047 -0.115 6.325 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.540 0.007 8.002 1.00 0.41 H new ATOM 0 HD1 TYR A 100 4.298 -1.211 9.765 1.00 0.71 H new ATOM 0 HD2 TYR A 100 3.251 -1.628 5.656 1.00 0.58 H new ATOM 0 HE1 TYR A 100 2.981 -3.214 10.302 1.00 0.77 H new ATOM 0 HE2 TYR A 100 1.928 -3.621 6.195 1.00 0.61 H new ATOM 0 HH TYR A 100 1.266 -5.047 7.769 1.00 0.62 H new ATOM 1283 N GLN A 101 5.597 2.940 7.902 1.00 0.28 N ATOM 1284 CA GLN A 101 6.534 4.002 7.555 1.00 0.28 C ATOM 1285 C GLN A 101 5.807 5.295 7.202 1.00 0.30 C ATOM 1286 O GLN A 101 6.294 6.086 6.395 1.00 0.34 O ATOM 1287 CB GLN A 101 7.414 3.556 6.390 1.00 0.25 C ATOM 1288 CG GLN A 101 8.562 2.662 6.801 1.00 0.27 C ATOM 1289 CD GLN A 101 9.625 3.420 7.573 1.00 0.31 C ATOM 1290 OE1 GLN A 101 10.315 2.861 8.425 1.00 0.80 O ATOM 1291 NE2 GLN A 101 9.747 4.706 7.282 1.00 0.67 N ATOM 0 H GLN A 101 5.658 2.625 8.870 1.00 0.28 H new ATOM 0 HA GLN A 101 7.159 4.200 8.426 1.00 0.28 H new ATOM 0 HB2 GLN A 101 6.797 3.029 5.662 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.814 4.438 5.890 1.00 0.25 H new ATOM 0 HG2 GLN A 101 8.183 1.844 7.414 1.00 0.27 H new ATOM 0 HG3 GLN A 101 9.009 2.215 5.913 1.00 0.27 H new ATOM 0 HE21 GLN A 101 9.152 5.126 6.567 1.00 0.67 H new ATOM 0 HE22 GLN A 101 10.436 5.277 7.772 1.00 0.67 H new ATOM 1300 N HIS A 102 4.635 5.487 7.803 1.00 0.35 N ATOM 1301 CA HIS A 102 3.809 6.678 7.577 1.00 0.40 C ATOM 1302 C HIS A 102 3.324 6.771 6.135 1.00 0.34 C ATOM 1303 O HIS A 102 2.801 7.805 5.713 1.00 0.38 O ATOM 1304 CB HIS A 102 4.561 7.959 7.965 1.00 0.49 C ATOM 1305 CG HIS A 102 4.554 8.238 9.436 1.00 1.01 C ATOM 1306 ND1 HIS A 102 4.381 9.501 9.959 1.00 1.49 N ATOM 1307 CD2 HIS A 102 4.700 7.412 10.498 1.00 1.41 C ATOM 1308 CE1 HIS A 102 4.421 9.439 11.276 1.00 2.12 C ATOM 1309 NE2 HIS A 102 4.614 8.184 11.630 1.00 2.09 N ATOM 0 H HIS A 102 4.228 4.823 8.461 1.00 0.35 H new ATOM 0 HA HIS A 102 2.934 6.579 8.219 1.00 0.40 H new ATOM 0 HB2 HIS A 102 5.593 7.881 7.624 1.00 0.49 H new ATOM 0 HB3 HIS A 102 4.115 8.805 7.442 1.00 0.49 H new ATOM 0 HD2 HIS A 102 4.855 6.344 10.462 1.00 1.41 H new ATOM 0 HE1 HIS A 102 4.314 10.276 11.951 1.00 2.12 H new ATOM 0 HE2 HIS A 102 4.687 7.842 12.588 1.00 2.09 H new ATOM 1318 N GLY A 103 3.497 5.697 5.379 1.00 0.28 N ATOM 1319 CA GLY A 103 2.973 5.665 4.036 1.00 0.25 C ATOM 1320 C GLY A 103 3.976 5.180 3.013 1.00 0.22 C ATOM 1321 O GLY A 103 3.581 4.803 1.912 1.00 0.22 O ATOM 0 H GLY A 103 3.989 4.853 5.672 1.00 0.28 H new ATOM 0 HA2 GLY A 103 2.097 5.017 4.011 1.00 0.25 H new ATOM 0 HA3 GLY A 103 2.638 6.665 3.760 1.00 0.25 H new ATOM 1325 N LEU A 104 5.269 5.193 3.359 1.00 0.22 N ATOM 1326 CA LEU A 104 6.321 4.786 2.418 1.00 0.22 C ATOM 1327 C LEU A 104 5.995 3.434 1.796 1.00 0.19 C ATOM 1328 O LEU A 104 6.220 3.217 0.609 1.00 0.21 O ATOM 1329 CB LEU A 104 7.691 4.713 3.094 1.00 0.26 C ATOM 1330 CG LEU A 104 8.107 5.945 3.900 1.00 0.31 C ATOM 1331 CD1 LEU A 104 9.583 5.876 4.238 1.00 0.36 C ATOM 1332 CD2 LEU A 104 7.795 7.228 3.159 1.00 0.34 C ATOM 0 H LEU A 104 5.611 5.479 4.277 1.00 0.22 H new ATOM 0 HA LEU A 104 6.361 5.547 1.638 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.701 3.849 3.758 1.00 0.26 H new ATOM 0 HB3 LEU A 104 8.444 4.534 2.326 1.00 0.26 H new ATOM 0 HG LEU A 104 7.529 5.949 4.824 1.00 0.31 H new ATOM 0 HD11 LEU A 104 9.867 6.758 4.812 1.00 0.36 H new ATOM 0 HD12 LEU A 104 9.780 4.981 4.828 1.00 0.36 H new ATOM 0 HD13 LEU A 104 10.166 5.839 3.318 1.00 0.36 H new ATOM 0 HD21 LEU A 104 8.104 8.081 3.763 1.00 0.34 H new ATOM 0 HD22 LEU A 104 8.332 7.240 2.211 1.00 0.34 H new ATOM 0 HD23 LEU A 104 6.723 7.287 2.970 1.00 0.34 H new ATOM 1344 N VAL A 105 5.477 2.536 2.617 1.00 0.19 N ATOM 1345 CA VAL A 105 4.936 1.271 2.144 1.00 0.19 C ATOM 1346 C VAL A 105 3.523 1.091 2.668 1.00 0.20 C ATOM 1347 O VAL A 105 3.207 1.464 3.801 1.00 0.41 O ATOM 1348 CB VAL A 105 5.796 0.077 2.578 1.00 0.26 C ATOM 1349 CG1 VAL A 105 7.057 -0.006 1.734 1.00 0.86 C ATOM 1350 CG2 VAL A 105 6.146 0.189 4.046 1.00 0.69 C ATOM 0 H VAL A 105 5.419 2.662 3.628 1.00 0.19 H new ATOM 0 HA VAL A 105 4.934 1.302 1.054 1.00 0.19 H new ATOM 0 HB VAL A 105 5.222 -0.837 2.427 1.00 0.26 H new ATOM 0 HG11 VAL A 105 7.655 -0.859 2.056 1.00 0.86 H new ATOM 0 HG12 VAL A 105 6.786 -0.128 0.685 1.00 0.86 H new ATOM 0 HG13 VAL A 105 7.636 0.909 1.854 1.00 0.86 H new ATOM 0 HG21 VAL A 105 6.756 -0.665 4.341 1.00 0.69 H new ATOM 0 HG22 VAL A 105 6.703 1.110 4.218 1.00 0.69 H new ATOM 0 HG23 VAL A 105 5.231 0.202 4.638 1.00 0.69 H new ATOM 1360 N ASN A 106 2.681 0.525 1.840 1.00 0.22 N ATOM 1361 CA ASN A 106 1.277 0.369 2.157 1.00 0.24 C ATOM 1362 C ASN A 106 0.839 -1.010 1.698 1.00 0.23 C ATOM 1363 O ASN A 106 1.328 -1.485 0.682 1.00 0.29 O ATOM 1364 CB ASN A 106 0.499 1.470 1.437 1.00 0.37 C ATOM 1365 CG ASN A 106 -0.744 1.910 2.170 1.00 0.51 C ATOM 1366 OD1 ASN A 106 -0.864 1.741 3.377 1.00 0.91 O ATOM 1367 ND2 ASN A 106 -1.656 2.527 1.446 1.00 0.88 N ATOM 0 H ASN A 106 2.946 0.158 0.926 1.00 0.22 H new ATOM 0 HA ASN A 106 1.091 0.456 3.228 1.00 0.24 H new ATOM 0 HB2 ASN A 106 1.152 2.332 1.296 1.00 0.37 H new ATOM 0 HB3 ASN A 106 0.219 1.116 0.445 1.00 0.37 H new ATOM 0 HD21 ASN A 106 -2.502 2.885 1.889 1.00 0.88 H new ATOM 0 HD22 ASN A 106 -1.516 2.646 0.443 1.00 0.88 H new ATOM 1374 N VAL A 107 -0.042 -1.674 2.431 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.362 -3.067 2.114 1.00 0.21 C ATOM 1376 C VAL A 107 -1.849 -3.318 1.933 1.00 0.20 C ATOM 1377 O VAL A 107 -2.689 -2.636 2.523 1.00 0.21 O ATOM 1378 CB VAL A 107 0.167 -4.042 3.184 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.682 -4.153 3.111 1.00 0.30 C ATOM 1380 CG2 VAL A 107 -0.263 -3.611 4.574 1.00 0.27 C ATOM 0 H VAL A 107 -0.541 -1.287 3.232 1.00 0.20 H new ATOM 0 HA VAL A 107 0.139 -3.251 1.164 1.00 0.21 H new ATOM 0 HB VAL A 107 -0.263 -5.023 2.982 1.00 0.26 H new ATOM 0 HG11 VAL A 107 2.033 -4.846 3.875 1.00 0.30 H new ATOM 0 HG12 VAL A 107 1.973 -4.520 2.127 1.00 0.30 H new ATOM 0 HG13 VAL A 107 2.127 -3.172 3.279 1.00 0.30 H new ATOM 0 HG21 VAL A 107 0.124 -4.316 5.310 1.00 0.27 H new ATOM 0 HG22 VAL A 107 0.129 -2.616 4.784 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.351 -3.591 4.628 1.00 0.27 H new ATOM 1390 N GLY A 108 -2.148 -4.330 1.119 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.516 -4.740 0.880 1.00 0.20 C ATOM 1392 C GLY A 108 -4.343 -3.631 0.285 1.00 0.15 C ATOM 1393 O GLY A 108 -5.410 -3.304 0.799 1.00 0.16 O ATOM 0 H GLY A 108 -1.451 -4.879 0.615 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.525 -5.599 0.209 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -3.966 -5.064 1.818 1.00 0.20 H new ATOM 1397 N CYS A 109 -3.857 -3.054 -0.798 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.518 -1.910 -1.400 1.00 0.13 C ATOM 1399 C CYS A 109 -5.425 -2.317 -2.554 1.00 0.13 C ATOM 1400 O CYS A 109 -5.004 -3.012 -3.472 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.476 -0.912 -1.896 1.00 0.16 C ATOM 1402 SG CYS A 109 -2.506 -0.132 -0.565 1.00 0.43 S ATOM 0 H CYS A 109 -3.010 -3.357 -1.278 1.00 0.13 H new ATOM 0 HA CYS A 109 -5.141 -1.450 -0.633 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.795 -1.422 -2.577 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -3.978 -0.133 -2.470 1.00 0.16 H new ATOM 1407 N THR A 110 -6.675 -1.889 -2.481 1.00 0.16 N ATOM 1408 CA THR A 110 -7.636 -2.100 -3.552 1.00 0.19 C ATOM 1409 C THR A 110 -8.138 -0.762 -4.084 1.00 0.20 C ATOM 1410 O THR A 110 -8.592 0.082 -3.312 1.00 0.21 O ATOM 1411 CB THR A 110 -8.846 -2.920 -3.065 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.300 -2.424 -1.798 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.496 -4.390 -2.943 1.00 0.30 C ATOM 0 H THR A 110 -7.052 -1.386 -1.678 1.00 0.16 H new ATOM 0 HA THR A 110 -7.126 -2.651 -4.342 1.00 0.19 H new ATOM 0 HB THR A 110 -9.642 -2.816 -3.802 1.00 0.24 H new ATOM 0 HG1 THR A 110 -10.070 -2.950 -1.498 1.00 0.25 H new ATOM 0 HG21 THR A 110 -9.369 -4.944 -2.597 1.00 0.30 H new ATOM 0 HG22 THR A 110 -8.185 -4.772 -3.915 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.682 -4.512 -2.228 1.00 0.30 H new ATOM 1421 N PRO A 111 -8.036 -0.539 -5.403 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.536 0.682 -6.049 1.00 0.25 C ATOM 1423 C PRO A 111 -9.984 0.983 -5.681 1.00 0.28 C ATOM 1424 O PRO A 111 -10.905 0.266 -6.083 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.413 0.370 -7.538 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.318 -0.634 -7.626 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.407 -1.455 -6.370 1.00 0.32 C ATOM 0 HA PRO A 111 -7.978 1.566 -5.739 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.346 -0.026 -7.938 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -8.176 1.266 -8.112 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.433 -1.260 -8.511 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.347 -0.146 -7.705 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -8.006 -2.353 -6.520 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -6.423 -1.780 -6.033 1.00 0.32 H new ATOM 1435 N ILE A 112 -10.171 2.035 -4.904 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.498 2.436 -4.467 1.00 0.36 C ATOM 1437 C ILE A 112 -12.107 3.407 -5.468 1.00 0.52 C ATOM 1438 O ILE A 112 -11.483 4.402 -5.849 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.474 3.077 -3.054 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -12.854 3.639 -2.688 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.415 4.165 -2.965 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -12.896 4.327 -1.336 1.00 0.59 C ATOM 0 H ILE A 112 -9.417 2.630 -4.561 1.00 0.29 H new ATOM 0 HA ILE A 112 -12.111 1.536 -4.411 1.00 0.36 H new ATOM 0 HB ILE A 112 -11.219 2.296 -2.338 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -13.162 4.348 -3.456 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.580 2.826 -2.694 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.420 4.597 -1.964 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.434 3.736 -3.170 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -10.630 4.943 -3.697 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -13.904 4.698 -1.148 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -12.619 3.616 -0.557 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -12.195 5.162 -1.331 1.00 0.59 H new