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 86:sc= 0.00832 USER MOD Set 1.2: A 106 ASN : amide:sc= -3.45! C(o=-3.4!,f=-7!) USER MOD Set 2.1: A 44 THR OG1 : rot -140:sc= 1.21 USER MOD Set 2.2: A 92 GLN : amide:sc= 0.379 K(o=1.6,f=-2.1) USER MOD Set 3.1: A 69 LYS NZ :NH3+ 177:sc= 1.14 (180deg=-0.0182) USER MOD Set 3.2: A 97 THR OG1 : rot -110:sc= 0.987 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot -130:sc= -3.47! USER MOD Single : A 42 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 43 LYS NZ :NH3+ 157:sc= -0.0458 (180deg=-0.362) USER MOD Single : A 47 SER OG : rot 180:sc= -1.41 USER MOD Single : A 48 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0554) USER MOD Single : A 49 HIS : no HD1:sc= -0.0395 X(o=-0.04,f=-0.04) USER MOD Single : A 52 LYS NZ :NH3+ -171:sc= -0.0141 (180deg=-0.11) USER MOD Single : A 54 THR OG1 : rot 140:sc= 0 USER MOD Single : A 55 THR OG1 : rot 74:sc= 0.725 USER MOD Single : A 62 ASN : amide:sc= -1.28 K(o=-1.3,f=-0.38) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 ASN : amide:sc= -2.15 K(o=-2.1,f=-0.06) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0.0129 USER MOD Single : A 95 CYS SG : rot 180:sc= 0 USER MOD Single : A 98 ASN : amide:sc= -0.602 K(o=-0.6,f=-3.8!) USER MOD Single : A 100 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 GLN : amide:sc= -3.68! C(o=-3.7!,f=-2.2!) USER MOD Single : A 102 HIS : no HD1:sc= 0 X(o=0,f=-0.0014) USER MOD Single : A 110 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 373 N VAL A 38 -8.962 6.183 4.004 1.00 0.59 N ATOM 374 CA VAL A 38 -8.496 5.869 2.663 1.00 0.45 C ATOM 375 C VAL A 38 -7.027 6.252 2.531 1.00 0.36 C ATOM 376 O VAL A 38 -6.510 7.016 3.338 1.00 0.41 O ATOM 377 CB VAL A 38 -9.349 6.605 1.601 1.00 0.41 C ATOM 378 CG1 VAL A 38 -8.858 6.337 0.186 1.00 0.35 C ATOM 379 CG2 VAL A 38 -10.801 6.193 1.731 1.00 0.54 C ATOM 0 HA VAL A 38 -8.601 4.798 2.493 1.00 0.45 H new ATOM 0 HB VAL A 38 -9.251 7.675 1.784 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -9.486 6.874 -0.525 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -7.827 6.677 0.088 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -8.908 5.268 -0.020 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.396 6.714 0.981 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -10.889 5.117 1.580 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -11.165 6.451 2.726 1.00 0.54 H new ATOM 389 N TYR A 39 -6.344 5.703 1.544 1.00 0.31 N ATOM 390 CA TYR A 39 -4.946 6.021 1.334 1.00 0.28 C ATOM 391 C TYR A 39 -4.698 6.403 -0.116 1.00 0.24 C ATOM 392 O TYR A 39 -5.186 5.747 -1.033 1.00 0.28 O ATOM 393 CB TYR A 39 -4.061 4.836 1.713 1.00 0.33 C ATOM 394 CG TYR A 39 -4.316 4.289 3.104 1.00 0.34 C ATOM 395 CD1 TYR A 39 -3.656 4.807 4.210 1.00 0.53 C ATOM 396 CD2 TYR A 39 -5.221 3.253 3.305 1.00 0.75 C ATOM 397 CE1 TYR A 39 -3.887 4.306 5.478 1.00 0.57 C ATOM 398 CE2 TYR A 39 -5.457 2.747 4.570 1.00 0.78 C ATOM 399 CZ TYR A 39 -4.790 3.277 5.652 1.00 0.46 C ATOM 400 OH TYR A 39 -5.025 2.776 6.915 1.00 0.52 O ATOM 0 H TYR A 39 -6.734 5.037 0.877 1.00 0.31 H new ATOM 0 HA TYR A 39 -4.693 6.868 1.972 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -4.213 4.037 0.987 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -3.017 5.139 1.640 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -2.951 5.614 4.078 1.00 0.53 H new ATOM 0 HD2 TYR A 39 -5.748 2.837 2.459 1.00 0.75 H new ATOM 0 HE1 TYR A 39 -3.363 4.718 6.328 1.00 0.57 H new ATOM 0 HE2 TYR A 39 -6.161 1.940 4.709 1.00 0.78 H new ATOM 0 HH TYR A 39 -5.688 2.056 6.863 1.00 0.52 H new ATOM 410 N CYS A 40 -3.949 7.465 -0.319 1.00 0.22 N ATOM 411 CA CYS A 40 -3.618 7.905 -1.661 1.00 0.22 C ATOM 412 C CYS A 40 -2.152 7.618 -1.955 1.00 0.22 C ATOM 413 O CYS A 40 -1.265 8.215 -1.353 1.00 0.30 O ATOM 414 CB CYS A 40 -3.904 9.395 -1.826 1.00 0.30 C ATOM 415 SG CYS A 40 -3.729 9.990 -3.536 1.00 0.82 S ATOM 0 H CYS A 40 -3.557 8.041 0.426 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.239 7.356 -2.369 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -4.917 9.602 -1.481 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -3.227 9.959 -1.184 1.00 0.30 H new ATOM 0 HG CYS A 40 -2.978 11.051 -3.551 1.00 0.82 H new ATOM 420 N CYS A 41 -1.904 6.696 -2.863 1.00 0.18 N ATOM 421 CA CYS A 41 -0.548 6.323 -3.220 1.00 0.21 C ATOM 422 C CYS A 41 -0.162 6.941 -4.549 1.00 0.22 C ATOM 423 O CYS A 41 -0.926 6.907 -5.512 1.00 0.24 O ATOM 424 CB CYS A 41 -0.424 4.802 -3.284 1.00 0.20 C ATOM 425 SG CYS A 41 -0.757 3.971 -1.696 1.00 0.24 S ATOM 0 H CYS A 41 -2.628 6.188 -3.371 1.00 0.18 H new ATOM 0 HA CYS A 41 0.132 6.699 -2.456 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -1.116 4.421 -4.035 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.581 4.542 -3.616 1.00 0.20 H new ATOM 430 N ASN A 42 1.036 7.511 -4.581 1.00 0.25 N ATOM 431 CA ASN A 42 1.590 8.117 -5.790 1.00 0.30 C ATOM 432 C ASN A 42 1.698 7.081 -6.900 1.00 0.26 C ATOM 433 O ASN A 42 1.804 7.414 -8.080 1.00 0.32 O ATOM 434 CB ASN A 42 2.969 8.699 -5.487 1.00 0.38 C ATOM 435 CG ASN A 42 2.926 9.838 -4.488 1.00 1.21 C ATOM 436 OD1 ASN A 42 1.933 10.559 -4.377 1.00 2.08 O ATOM 437 ND2 ASN A 42 4.007 10.007 -3.745 1.00 1.79 N ATOM 0 H ASN A 42 1.653 7.567 -3.771 1.00 0.25 H new ATOM 0 HA ASN A 42 0.925 8.915 -6.121 1.00 0.30 H new ATOM 0 HB2 ASN A 42 3.614 7.909 -5.101 1.00 0.38 H new ATOM 0 HB3 ASN A 42 3.419 9.053 -6.414 1.00 0.38 H new ATOM 0 HD21 ASN A 42 4.037 10.754 -3.052 1.00 1.79 H new ATOM 0 HD22 ASN A 42 4.810 9.390 -3.865 1.00 1.79 H new ATOM 444 N LYS A 43 1.681 5.824 -6.487 1.00 0.22 N ATOM 445 CA LYS A 43 1.709 4.689 -7.384 1.00 0.20 C ATOM 446 C LYS A 43 1.505 3.433 -6.557 1.00 0.18 C ATOM 447 O LYS A 43 2.206 3.229 -5.572 1.00 0.27 O ATOM 448 CB LYS A 43 3.064 4.616 -8.092 1.00 0.26 C ATOM 449 CG LYS A 43 3.009 4.377 -9.599 1.00 0.80 C ATOM 450 CD LYS A 43 2.331 3.066 -9.960 1.00 1.17 C ATOM 451 CE LYS A 43 0.884 3.283 -10.359 1.00 1.79 C ATOM 452 NZ LYS A 43 0.764 4.037 -11.636 1.00 2.58 N ATOM 0 H LYS A 43 1.647 5.563 -5.501 1.00 0.22 H new ATOM 0 HA LYS A 43 0.926 4.786 -8.136 1.00 0.20 H new ATOM 0 HB2 LYS A 43 3.600 5.547 -7.909 1.00 0.26 H new ATOM 0 HB3 LYS A 43 3.649 3.817 -7.637 1.00 0.26 H new ATOM 0 HG2 LYS A 43 2.475 5.200 -10.074 1.00 0.80 H new ATOM 0 HG3 LYS A 43 4.022 4.380 -10.001 1.00 0.80 H new ATOM 0 HD2 LYS A 43 2.869 2.590 -10.780 1.00 1.17 H new ATOM 0 HD3 LYS A 43 2.378 2.385 -9.111 1.00 1.17 H new ATOM 0 HE2 LYS A 43 0.387 2.318 -10.460 1.00 1.79 H new ATOM 0 HE3 LYS A 43 0.367 3.826 -9.568 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 -0.159 3.837 -12.072 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 0.844 5.056 -11.446 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 1.523 3.745 -12.284 1.00 2.58 H new ATOM 466 N THR A 44 0.519 2.625 -6.888 1.00 0.15 N ATOM 467 CA THR A 44 0.425 1.328 -6.254 1.00 0.16 C ATOM 468 C THR A 44 1.416 0.353 -6.868 1.00 0.21 C ATOM 469 O THR A 44 1.746 0.432 -8.054 1.00 0.37 O ATOM 470 CB THR A 44 -0.988 0.752 -6.319 1.00 0.19 C ATOM 471 OG1 THR A 44 -1.541 0.952 -7.626 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.861 1.399 -5.258 1.00 0.21 C ATOM 0 H THR A 44 -0.208 2.834 -7.572 1.00 0.15 H new ATOM 0 HA THR A 44 0.672 1.473 -5.202 1.00 0.16 H new ATOM 0 HB THR A 44 -0.948 -0.320 -6.125 1.00 0.19 H new ATOM 0 HG1 THR A 44 -2.486 1.200 -7.547 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.867 0.983 -5.311 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.439 1.205 -4.272 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.904 2.475 -5.429 1.00 0.21 H new ATOM 480 N GLU A 45 1.891 -0.549 -6.042 1.00 0.14 N ATOM 481 CA GLU A 45 2.900 -1.504 -6.425 1.00 0.19 C ATOM 482 C GLU A 45 2.274 -2.884 -6.493 1.00 0.16 C ATOM 483 O GLU A 45 1.466 -3.254 -5.635 1.00 0.15 O ATOM 484 CB GLU A 45 4.039 -1.476 -5.408 1.00 0.27 C ATOM 485 CG GLU A 45 5.409 -1.162 -5.998 1.00 0.51 C ATOM 486 CD GLU A 45 5.753 -1.991 -7.215 1.00 0.56 C ATOM 487 OE1 GLU A 45 5.297 -1.644 -8.324 1.00 1.12 O ATOM 488 OE2 GLU A 45 6.498 -2.978 -7.074 1.00 1.07 O ATOM 0 H GLU A 45 1.583 -0.640 -5.074 1.00 0.14 H new ATOM 0 HA GLU A 45 3.305 -1.251 -7.405 1.00 0.19 H new ATOM 0 HB2 GLU A 45 3.808 -0.734 -4.644 1.00 0.27 H new ATOM 0 HB3 GLU A 45 4.086 -2.444 -4.908 1.00 0.27 H new ATOM 0 HG2 GLU A 45 5.445 -0.106 -6.267 1.00 0.51 H new ATOM 0 HG3 GLU A 45 6.169 -1.323 -5.234 1.00 0.51 H new ATOM 495 N ASP A 46 2.650 -3.632 -7.506 1.00 0.25 N ATOM 496 CA ASP A 46 2.053 -4.939 -7.763 1.00 0.27 C ATOM 497 C ASP A 46 2.549 -5.953 -6.751 1.00 0.28 C ATOM 498 O ASP A 46 3.677 -6.418 -6.847 1.00 0.34 O ATOM 499 CB ASP A 46 2.381 -5.424 -9.179 1.00 0.40 C ATOM 500 CG ASP A 46 1.772 -4.555 -10.264 1.00 1.08 C ATOM 501 OD1 ASP A 46 2.424 -3.584 -10.696 1.00 1.77 O ATOM 502 OD2 ASP A 46 0.625 -4.830 -10.677 1.00 1.40 O ATOM 0 H ASP A 46 3.372 -3.362 -8.174 1.00 0.25 H new ATOM 0 HA ASP A 46 0.972 -4.837 -7.671 1.00 0.27 H new ATOM 0 HB2 ASP A 46 3.463 -5.448 -9.306 1.00 0.40 H new ATOM 0 HB3 ASP A 46 2.023 -6.447 -9.298 1.00 0.40 H new ATOM 507 N SER A 47 1.700 -6.306 -5.791 1.00 0.28 N ATOM 508 CA SER A 47 2.074 -7.239 -4.727 1.00 0.37 C ATOM 509 C SER A 47 2.509 -8.604 -5.271 1.00 0.49 C ATOM 510 O SER A 47 3.125 -9.395 -4.560 1.00 0.68 O ATOM 511 CB SER A 47 0.908 -7.434 -3.764 1.00 0.48 C ATOM 512 OG SER A 47 0.510 -6.203 -3.199 1.00 0.92 O ATOM 0 H SER A 47 0.743 -5.959 -5.726 1.00 0.28 H new ATOM 0 HA SER A 47 2.925 -6.799 -4.207 1.00 0.37 H new ATOM 0 HB2 SER A 47 0.067 -7.885 -4.291 1.00 0.48 H new ATOM 0 HB3 SER A 47 1.197 -8.126 -2.972 1.00 0.48 H new ATOM 0 HG SER A 47 -0.240 -6.352 -2.586 1.00 0.92 H new ATOM 518 N LYS A 48 2.181 -8.884 -6.520 1.00 0.43 N ATOM 519 CA LYS A 48 2.571 -10.141 -7.135 1.00 0.54 C ATOM 520 C LYS A 48 3.965 -10.033 -7.742 1.00 0.67 C ATOM 521 O LYS A 48 4.635 -11.043 -7.965 1.00 0.90 O ATOM 522 CB LYS A 48 1.553 -10.552 -8.202 1.00 0.52 C ATOM 523 CG LYS A 48 0.131 -10.640 -7.676 1.00 0.55 C ATOM 524 CD LYS A 48 -0.030 -11.761 -6.661 1.00 1.39 C ATOM 525 CE LYS A 48 -1.375 -11.689 -5.953 1.00 2.18 C ATOM 526 NZ LYS A 48 -2.519 -11.745 -6.902 1.00 2.77 N ATOM 0 H LYS A 48 1.648 -8.261 -7.126 1.00 0.43 H new ATOM 0 HA LYS A 48 2.593 -10.909 -6.362 1.00 0.54 H new ATOM 0 HB2 LYS A 48 1.586 -9.833 -9.021 1.00 0.52 H new ATOM 0 HB3 LYS A 48 1.840 -11.519 -8.615 1.00 0.52 H new ATOM 0 HG2 LYS A 48 -0.145 -9.691 -7.216 1.00 0.55 H new ATOM 0 HG3 LYS A 48 -0.554 -10.802 -8.508 1.00 0.55 H new ATOM 0 HD2 LYS A 48 0.066 -12.724 -7.163 1.00 1.39 H new ATOM 0 HD3 LYS A 48 0.772 -11.704 -5.925 1.00 1.39 H new ATOM 0 HE2 LYS A 48 -1.454 -12.513 -5.244 1.00 2.18 H new ATOM 0 HE3 LYS A 48 -1.430 -10.766 -5.376 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 -3.409 -11.812 -6.369 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 -2.529 -10.884 -7.485 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 -2.420 -12.578 -7.517 1.00 2.77 H new ATOM 540 N HIS A 49 4.407 -8.804 -7.997 1.00 0.61 N ATOM 541 CA HIS A 49 5.697 -8.564 -8.624 1.00 0.79 C ATOM 542 C HIS A 49 6.317 -7.251 -8.150 1.00 0.60 C ATOM 543 O HIS A 49 6.600 -6.372 -8.964 1.00 0.62 O ATOM 544 CB HIS A 49 5.544 -8.501 -10.142 1.00 1.05 C ATOM 545 CG HIS A 49 5.281 -9.818 -10.805 1.00 1.41 C ATOM 546 ND1 HIS A 49 6.239 -10.796 -10.946 1.00 1.95 N ATOM 547 CD2 HIS A 49 4.157 -10.311 -11.379 1.00 1.48 C ATOM 548 CE1 HIS A 49 5.720 -11.831 -11.577 1.00 2.33 C ATOM 549 NE2 HIS A 49 4.458 -11.564 -11.848 1.00 2.03 N ATOM 0 H HIS A 49 3.884 -7.956 -7.776 1.00 0.61 H new ATOM 0 HA HIS A 49 6.349 -9.390 -8.340 1.00 0.79 H new ATOM 0 HB2 HIS A 49 4.727 -7.820 -10.382 1.00 1.05 H new ATOM 0 HB3 HIS A 49 6.452 -8.072 -10.566 1.00 1.05 H new ATOM 0 HD2 HIS A 49 3.203 -9.811 -11.453 1.00 1.48 H new ATOM 0 HE1 HIS A 49 6.241 -12.743 -11.829 1.00 2.33 H new ATOM 0 HE2 HIS A 49 3.810 -12.188 -12.329 1.00 2.03 H new ATOM 558 N LEU A 50 6.508 -7.102 -6.844 1.00 0.50 N ATOM 559 CA LEU A 50 7.157 -5.922 -6.304 1.00 0.37 C ATOM 560 C LEU A 50 8.563 -5.756 -6.851 1.00 0.36 C ATOM 561 O LEU A 50 9.279 -6.733 -7.092 1.00 0.44 O ATOM 562 CB LEU A 50 7.251 -6.003 -4.785 1.00 0.40 C ATOM 563 CG LEU A 50 5.939 -5.871 -4.019 1.00 0.45 C ATOM 564 CD1 LEU A 50 5.069 -4.790 -4.627 1.00 1.04 C ATOM 565 CD2 LEU A 50 5.211 -7.188 -3.938 1.00 1.16 C ATOM 0 H LEU A 50 6.221 -7.785 -6.143 1.00 0.50 H new ATOM 0 HA LEU A 50 6.548 -5.069 -6.602 1.00 0.37 H new ATOM 0 HB2 LEU A 50 7.707 -6.957 -4.521 1.00 0.40 H new ATOM 0 HB3 LEU A 50 7.928 -5.220 -4.442 1.00 0.40 H new ATOM 0 HG LEU A 50 6.176 -5.574 -2.997 1.00 0.45 H new ATOM 0 HD11 LEU A 50 4.138 -4.713 -4.065 1.00 1.04 H new ATOM 0 HD12 LEU A 50 5.595 -3.836 -4.590 1.00 1.04 H new ATOM 0 HD13 LEU A 50 4.847 -5.042 -5.664 1.00 1.04 H new ATOM 0 HD21 LEU A 50 4.281 -7.056 -3.385 1.00 1.16 H new ATOM 0 HD22 LEU A 50 4.988 -7.543 -4.944 1.00 1.16 H new ATOM 0 HD23 LEU A 50 5.837 -7.919 -3.426 1.00 1.16 H new ATOM 577 N ASP A 51 8.953 -4.507 -7.026 1.00 0.36 N ATOM 578 CA ASP A 51 10.322 -4.185 -7.393 1.00 0.44 C ATOM 579 C ASP A 51 11.242 -4.444 -6.215 1.00 0.37 C ATOM 580 O ASP A 51 10.785 -4.443 -5.066 1.00 0.35 O ATOM 581 CB ASP A 51 10.457 -2.728 -7.837 1.00 0.59 C ATOM 582 CG ASP A 51 10.123 -2.525 -9.298 1.00 1.01 C ATOM 583 OD1 ASP A 51 10.762 -3.175 -10.150 1.00 1.81 O ATOM 584 OD2 ASP A 51 9.237 -1.698 -9.605 1.00 1.28 O ATOM 0 H ASP A 51 8.342 -3.697 -6.920 1.00 0.36 H new ATOM 0 HA ASP A 51 10.603 -4.822 -8.232 1.00 0.44 H new ATOM 0 HB2 ASP A 51 9.800 -2.106 -7.229 1.00 0.59 H new ATOM 0 HB3 ASP A 51 11.477 -2.390 -7.652 1.00 0.59 H new ATOM 589 N LYS A 52 12.518 -4.663 -6.477 1.00 0.38 N ATOM 590 CA LYS A 52 13.463 -4.955 -5.406 1.00 0.36 C ATOM 591 C LYS A 52 13.515 -3.816 -4.402 1.00 0.30 C ATOM 592 O LYS A 52 13.539 -4.051 -3.194 1.00 0.30 O ATOM 593 CB LYS A 52 14.861 -5.213 -5.953 1.00 0.47 C ATOM 594 CG LYS A 52 14.966 -6.464 -6.813 1.00 1.21 C ATOM 595 CD LYS A 52 14.606 -7.717 -6.031 1.00 2.20 C ATOM 596 CE LYS A 52 14.819 -8.974 -6.861 1.00 2.80 C ATOM 597 NZ LYS A 52 13.992 -8.980 -8.097 1.00 3.23 N ATOM 0 H LYS A 52 12.924 -4.645 -7.412 1.00 0.38 H new ATOM 0 HA LYS A 52 13.112 -5.857 -4.906 1.00 0.36 H new ATOM 0 HB2 LYS A 52 15.174 -4.351 -6.543 1.00 0.47 H new ATOM 0 HB3 LYS A 52 15.557 -5.298 -5.118 1.00 0.47 H new ATOM 0 HG2 LYS A 52 14.304 -6.370 -7.674 1.00 1.21 H new ATOM 0 HG3 LYS A 52 15.981 -6.556 -7.200 1.00 1.21 H new ATOM 0 HD2 LYS A 52 15.213 -7.770 -5.127 1.00 2.20 H new ATOM 0 HD3 LYS A 52 13.565 -7.662 -5.713 1.00 2.20 H new ATOM 0 HE2 LYS A 52 15.872 -9.055 -7.131 1.00 2.80 H new ATOM 0 HE3 LYS A 52 14.576 -9.850 -6.259 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 14.052 -9.914 -8.551 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 13.002 -8.777 -7.853 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 14.343 -8.253 -8.753 1.00 3.23 H new ATOM 611 N GLY A 53 13.508 -2.588 -4.906 1.00 0.34 N ATOM 612 CA GLY A 53 13.539 -1.424 -4.043 1.00 0.31 C ATOM 613 C GLY A 53 12.392 -1.409 -3.056 1.00 0.27 C ATOM 614 O GLY A 53 12.568 -1.043 -1.899 1.00 0.25 O ATOM 0 H GLY A 53 13.481 -2.378 -5.904 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.483 -1.403 -3.499 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.502 -0.521 -4.653 1.00 0.31 H new ATOM 618 N THR A 54 11.222 -1.839 -3.508 1.00 0.27 N ATOM 619 CA THR A 54 10.046 -1.873 -2.653 1.00 0.25 C ATOM 620 C THR A 54 10.075 -3.098 -1.754 1.00 0.20 C ATOM 621 O THR A 54 9.789 -3.012 -0.558 1.00 0.17 O ATOM 622 CB THR A 54 8.748 -1.875 -3.476 1.00 0.29 C ATOM 623 OG1 THR A 54 8.767 -0.799 -4.424 1.00 0.36 O ATOM 624 CG2 THR A 54 7.534 -1.737 -2.566 1.00 0.25 C ATOM 0 H THR A 54 11.063 -2.168 -4.460 1.00 0.27 H new ATOM 0 HA THR A 54 10.065 -0.971 -2.041 1.00 0.25 H new ATOM 0 HB THR A 54 8.679 -2.824 -4.008 1.00 0.29 H new ATOM 0 HG1 THR A 54 8.388 -1.105 -5.274 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.626 -1.741 -3.168 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.508 -2.571 -1.865 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.599 -0.800 -2.013 1.00 0.25 H new ATOM 632 N THR A 55 10.432 -4.232 -2.340 1.00 0.22 N ATOM 633 CA THR A 55 10.619 -5.463 -1.591 1.00 0.21 C ATOM 634 C THR A 55 11.600 -5.229 -0.449 1.00 0.19 C ATOM 635 O THR A 55 11.466 -5.789 0.639 1.00 0.19 O ATOM 636 CB THR A 55 11.149 -6.580 -2.509 1.00 0.26 C ATOM 637 OG1 THR A 55 10.213 -6.825 -3.569 1.00 0.30 O ATOM 638 CG2 THR A 55 11.398 -7.860 -1.727 1.00 0.29 C ATOM 0 H THR A 55 10.599 -4.323 -3.342 1.00 0.22 H new ATOM 0 HA THR A 55 9.656 -5.772 -1.185 1.00 0.21 H new ATOM 0 HB THR A 55 12.098 -6.253 -2.933 1.00 0.26 H new ATOM 0 HG1 THR A 55 10.253 -6.091 -4.217 1.00 0.30 H new ATOM 0 HG21 THR A 55 11.772 -8.631 -2.401 1.00 0.29 H new ATOM 0 HG22 THR A 55 12.135 -7.672 -0.946 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.466 -8.196 -1.273 1.00 0.29 H new ATOM 646 N ALA A 56 12.573 -4.372 -0.718 1.00 0.19 N ATOM 647 CA ALA A 56 13.563 -3.985 0.269 1.00 0.20 C ATOM 648 C ALA A 56 12.913 -3.372 1.503 1.00 0.18 C ATOM 649 O ALA A 56 13.183 -3.810 2.618 1.00 0.20 O ATOM 650 CB ALA A 56 14.553 -3.011 -0.345 1.00 0.23 C ATOM 0 H ALA A 56 12.697 -3.927 -1.627 1.00 0.19 H new ATOM 0 HA ALA A 56 14.092 -4.884 0.587 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.293 -2.725 0.402 1.00 0.23 H new ATOM 0 HB2 ALA A 56 15.054 -3.485 -1.189 1.00 0.23 H new ATOM 0 HB3 ALA A 56 14.023 -2.123 -0.690 1.00 0.23 H new ATOM 656 N LEU A 57 12.055 -2.369 1.305 1.00 0.16 N ATOM 657 CA LEU A 57 11.390 -1.698 2.429 1.00 0.15 C ATOM 658 C LEU A 57 10.559 -2.693 3.205 1.00 0.14 C ATOM 659 O LEU A 57 10.584 -2.729 4.437 1.00 0.16 O ATOM 660 CB LEU A 57 10.456 -0.575 1.970 1.00 0.18 C ATOM 661 CG LEU A 57 11.076 0.586 1.192 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.597 0.558 1.248 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.590 0.556 -0.242 1.00 0.24 C ATOM 0 H LEU A 57 11.804 -2.004 0.386 1.00 0.16 H new ATOM 0 HA LEU A 57 12.181 -1.271 3.046 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.677 -1.018 1.349 1.00 0.18 H new ATOM 0 HB3 LEU A 57 9.965 -0.164 2.852 1.00 0.18 H new ATOM 0 HG LEU A 57 10.758 1.517 1.661 1.00 0.22 H new ATOM 0 HD11 LEU A 57 12.997 1.400 0.683 1.00 0.23 H new ATOM 0 HD12 LEU A 57 12.924 0.629 2.285 1.00 0.23 H new ATOM 0 HD13 LEU A 57 12.960 -0.375 0.816 1.00 0.23 H new ATOM 0 HD21 LEU A 57 11.034 1.385 -0.794 1.00 0.24 H new ATOM 0 HD22 LEU A 57 10.882 -0.386 -0.706 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.504 0.648 -0.260 1.00 0.24 H new ATOM 675 N LEU A 58 9.815 -3.493 2.463 1.00 0.12 N ATOM 676 CA LEU A 58 8.973 -4.518 3.048 1.00 0.13 C ATOM 677 C LEU A 58 9.816 -5.466 3.882 1.00 0.15 C ATOM 678 O LEU A 58 9.460 -5.798 5.011 1.00 0.18 O ATOM 679 CB LEU A 58 8.249 -5.286 1.949 1.00 0.15 C ATOM 680 CG LEU A 58 7.508 -4.411 0.930 1.00 0.15 C ATOM 681 CD1 LEU A 58 6.876 -5.277 -0.142 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.444 -3.565 1.616 1.00 0.18 C ATOM 0 H LEU A 58 9.778 -3.451 1.445 1.00 0.12 H new ATOM 0 HA LEU A 58 8.232 -4.046 3.693 1.00 0.13 H new ATOM 0 HB2 LEU A 58 8.975 -5.902 1.418 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.533 -5.965 2.412 1.00 0.15 H new ATOM 0 HG LEU A 58 8.231 -3.741 0.464 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.353 -4.644 -0.859 1.00 0.17 H new ATOM 0 HD12 LEU A 58 7.652 -5.844 -0.656 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.168 -5.966 0.318 1.00 0.17 H new ATOM 0 HD21 LEU A 58 5.932 -2.953 0.874 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.723 -4.217 2.109 1.00 0.18 H new ATOM 0 HD23 LEU A 58 6.915 -2.919 2.357 1.00 0.18 H new ATOM 694 N GLY A 59 10.941 -5.882 3.316 1.00 0.16 N ATOM 695 CA GLY A 59 11.876 -6.718 4.037 1.00 0.21 C ATOM 696 C GLY A 59 12.404 -6.051 5.296 1.00 0.22 C ATOM 697 O GLY A 59 12.598 -6.716 6.314 1.00 0.26 O ATOM 0 H GLY A 59 11.223 -5.652 2.363 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.389 -7.656 4.304 1.00 0.21 H new ATOM 0 HA3 GLY A 59 12.712 -6.968 3.384 1.00 0.21 H new ATOM 701 N LEU A 60 12.624 -4.736 5.234 1.00 0.20 N ATOM 702 CA LEU A 60 13.113 -3.974 6.387 1.00 0.23 C ATOM 703 C LEU A 60 12.139 -4.094 7.548 1.00 0.22 C ATOM 704 O LEU A 60 12.522 -4.362 8.685 1.00 0.31 O ATOM 705 CB LEU A 60 13.271 -2.483 6.046 1.00 0.24 C ATOM 706 CG LEU A 60 14.151 -2.159 4.840 1.00 0.28 C ATOM 707 CD1 LEU A 60 14.439 -0.669 4.771 1.00 0.34 C ATOM 708 CD2 LEU A 60 15.436 -2.959 4.901 1.00 0.34 C ATOM 0 H LEU A 60 12.471 -4.175 4.396 1.00 0.20 H new ATOM 0 HA LEU A 60 14.084 -4.387 6.659 1.00 0.23 H new ATOM 0 HB2 LEU A 60 12.280 -2.064 5.870 1.00 0.24 H new ATOM 0 HB3 LEU A 60 13.682 -1.973 6.917 1.00 0.24 H new ATOM 0 HG LEU A 60 13.616 -2.438 3.932 1.00 0.28 H new ATOM 0 HD11 LEU A 60 15.067 -0.460 3.905 1.00 0.34 H new ATOM 0 HD12 LEU A 60 13.501 -0.121 4.680 1.00 0.34 H new ATOM 0 HD13 LEU A 60 14.956 -0.356 5.678 1.00 0.34 H new ATOM 0 HD21 LEU A 60 16.055 -2.720 4.036 1.00 0.34 H new ATOM 0 HD22 LEU A 60 15.977 -2.710 5.814 1.00 0.34 H new ATOM 0 HD23 LEU A 60 15.202 -4.024 4.896 1.00 0.34 H new ATOM 720 N LEU A 61 10.876 -3.898 7.229 1.00 0.19 N ATOM 721 CA LEU A 61 9.809 -3.892 8.221 1.00 0.23 C ATOM 722 C LEU A 61 9.319 -5.303 8.525 1.00 0.27 C ATOM 723 O LEU A 61 8.465 -5.500 9.391 1.00 0.36 O ATOM 724 CB LEU A 61 8.656 -3.036 7.708 1.00 0.24 C ATOM 725 CG LEU A 61 9.029 -1.591 7.393 1.00 0.22 C ATOM 726 CD1 LEU A 61 8.238 -1.091 6.207 1.00 0.26 C ATOM 727 CD2 LEU A 61 8.781 -0.700 8.596 1.00 0.27 C ATOM 0 H LEU A 61 10.555 -3.738 6.274 1.00 0.19 H new ATOM 0 HA LEU A 61 10.200 -3.474 9.148 1.00 0.23 H new ATOM 0 HB2 LEU A 61 8.251 -3.497 6.807 1.00 0.24 H new ATOM 0 HB3 LEU A 61 7.860 -3.038 8.453 1.00 0.24 H new ATOM 0 HG LEU A 61 10.091 -1.558 7.149 1.00 0.22 H new ATOM 0 HD11 LEU A 61 8.515 -0.058 5.994 1.00 0.26 H new ATOM 0 HD12 LEU A 61 8.455 -1.711 5.337 1.00 0.26 H new ATOM 0 HD13 LEU A 61 7.173 -1.142 6.433 1.00 0.26 H new ATOM 0 HD21 LEU A 61 9.053 0.327 8.351 1.00 0.27 H new ATOM 0 HD22 LEU A 61 7.726 -0.741 8.868 1.00 0.27 H new ATOM 0 HD23 LEU A 61 9.385 -1.045 9.435 1.00 0.27 H new ATOM 739 N ASN A 62 9.857 -6.271 7.785 1.00 0.24 N ATOM 740 CA ASN A 62 9.538 -7.689 7.970 1.00 0.30 C ATOM 741 C ASN A 62 8.112 -7.982 7.507 1.00 0.28 C ATOM 742 O ASN A 62 7.395 -8.798 8.091 1.00 0.34 O ATOM 743 CB ASN A 62 9.736 -8.119 9.429 1.00 0.41 C ATOM 744 CG ASN A 62 9.650 -9.625 9.638 1.00 1.11 C ATOM 745 OD1 ASN A 62 9.151 -10.090 10.662 1.00 1.89 O ATOM 746 ND2 ASN A 62 10.150 -10.397 8.682 1.00 1.87 N ATOM 0 H ASN A 62 10.529 -6.095 7.038 1.00 0.24 H new ATOM 0 HA ASN A 62 10.227 -8.271 7.357 1.00 0.30 H new ATOM 0 HB2 ASN A 62 10.709 -7.768 9.774 1.00 0.41 H new ATOM 0 HB3 ASN A 62 8.983 -7.631 10.048 1.00 0.41 H new ATOM 0 HD21 ASN A 62 10.128 -11.412 8.783 1.00 1.87 H new ATOM 0 HD22 ASN A 62 10.556 -9.976 7.846 1.00 1.87 H new ATOM 753 N ILE A 63 7.697 -7.296 6.455 1.00 0.23 N ATOM 754 CA ILE A 63 6.416 -7.557 5.833 1.00 0.24 C ATOM 755 C ILE A 63 6.536 -8.775 4.939 1.00 0.24 C ATOM 756 O ILE A 63 7.586 -9.017 4.345 1.00 0.23 O ATOM 757 CB ILE A 63 5.949 -6.339 5.010 1.00 0.22 C ATOM 758 CG1 ILE A 63 5.805 -5.134 5.931 1.00 0.24 C ATOM 759 CG2 ILE A 63 4.631 -6.627 4.301 1.00 0.26 C ATOM 760 CD1 ILE A 63 5.790 -3.825 5.195 1.00 0.22 C ATOM 0 H ILE A 63 8.235 -6.550 6.014 1.00 0.23 H new ATOM 0 HA ILE A 63 5.675 -7.743 6.610 1.00 0.24 H new ATOM 0 HB ILE A 63 6.695 -6.126 4.245 1.00 0.22 H new ATOM 0 HG12 ILE A 63 4.883 -5.231 6.505 1.00 0.24 H new ATOM 0 HG13 ILE A 63 6.627 -5.132 6.647 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.327 -5.751 3.729 1.00 0.26 H new ATOM 0 HG22 ILE A 63 4.758 -7.474 3.627 1.00 0.26 H new ATOM 0 HG23 ILE A 63 3.865 -6.862 5.039 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.685 -3.008 5.908 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.722 -3.707 4.643 1.00 0.22 H new ATOM 0 HD13 ILE A 63 4.952 -3.809 4.499 1.00 0.22 H new ATOM 772 N LYS A 64 5.474 -9.545 4.853 1.00 0.29 N ATOM 773 CA LYS A 64 5.499 -10.762 4.071 1.00 0.31 C ATOM 774 C LYS A 64 4.880 -10.518 2.703 1.00 0.29 C ATOM 775 O LYS A 64 3.697 -10.196 2.579 1.00 0.31 O ATOM 776 CB LYS A 64 4.788 -11.912 4.806 1.00 0.41 C ATOM 777 CG LYS A 64 3.409 -11.575 5.363 1.00 0.87 C ATOM 778 CD LYS A 64 3.488 -10.896 6.721 1.00 0.85 C ATOM 779 CE LYS A 64 2.104 -10.632 7.290 1.00 1.65 C ATOM 780 NZ LYS A 64 2.166 -9.961 8.615 1.00 2.22 N ATOM 0 H LYS A 64 4.585 -9.351 5.313 1.00 0.29 H new ATOM 0 HA LYS A 64 6.538 -11.060 3.932 1.00 0.31 H new ATOM 0 HB2 LYS A 64 4.689 -12.753 4.120 1.00 0.41 H new ATOM 0 HB3 LYS A 64 5.423 -12.243 5.628 1.00 0.41 H new ATOM 0 HG2 LYS A 64 2.886 -10.924 4.663 1.00 0.87 H new ATOM 0 HG3 LYS A 64 2.821 -12.489 5.449 1.00 0.87 H new ATOM 0 HD2 LYS A 64 4.053 -11.523 7.411 1.00 0.85 H new ATOM 0 HD3 LYS A 64 4.030 -9.955 6.628 1.00 0.85 H new ATOM 0 HE2 LYS A 64 1.539 -10.011 6.595 1.00 1.65 H new ATOM 0 HE3 LYS A 64 1.565 -11.575 7.386 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 1.201 -9.799 8.968 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 2.683 -10.564 9.286 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 2.657 -9.049 8.520 1.00 2.22 H new ATOM 794 N ILE A 65 5.701 -10.689 1.677 1.00 0.26 N ATOM 795 CA ILE A 65 5.296 -10.430 0.305 1.00 0.25 C ATOM 796 C ILE A 65 4.314 -11.499 -0.178 1.00 0.29 C ATOM 797 O ILE A 65 3.408 -11.221 -0.964 1.00 0.27 O ATOM 798 CB ILE A 65 6.525 -10.356 -0.649 1.00 0.25 C ATOM 799 CG1 ILE A 65 7.304 -9.044 -0.469 1.00 0.24 C ATOM 800 CG2 ILE A 65 6.095 -10.474 -2.101 1.00 0.28 C ATOM 801 CD1 ILE A 65 7.945 -8.857 0.893 1.00 0.24 C ATOM 0 H ILE A 65 6.664 -11.010 1.773 1.00 0.26 H new ATOM 0 HA ILE A 65 4.798 -9.460 0.287 1.00 0.25 H new ATOM 0 HB ILE A 65 7.174 -11.193 -0.389 1.00 0.25 H new ATOM 0 HG12 ILE A 65 8.083 -8.995 -1.230 1.00 0.24 H new ATOM 0 HG13 ILE A 65 6.627 -8.210 -0.652 1.00 0.24 H new ATOM 0 HG21 ILE A 65 6.972 -10.419 -2.746 1.00 0.28 H new ATOM 0 HG22 ILE A 65 5.591 -11.428 -2.255 1.00 0.28 H new ATOM 0 HG23 ILE A 65 5.413 -9.660 -2.346 1.00 0.28 H new ATOM 0 HD11 ILE A 65 8.471 -7.902 0.920 1.00 0.24 H new ATOM 0 HD12 ILE A 65 7.173 -8.868 1.663 1.00 0.24 H new ATOM 0 HD13 ILE A 65 8.652 -9.666 1.076 1.00 0.24 H new ATOM 813 N GLY A 66 4.474 -12.709 0.339 1.00 0.38 N ATOM 814 CA GLY A 66 3.654 -13.823 -0.101 1.00 0.46 C ATOM 815 C GLY A 66 2.224 -13.755 0.403 1.00 0.49 C ATOM 816 O GLY A 66 1.355 -14.463 -0.102 1.00 0.57 O ATOM 0 H GLY A 66 5.159 -12.941 1.058 1.00 0.38 H new ATOM 0 HA2 GLY A 66 3.646 -13.851 -1.191 1.00 0.46 H new ATOM 0 HA3 GLY A 66 4.107 -14.754 0.238 1.00 0.46 H new ATOM 820 N ASP A 67 1.972 -12.907 1.391 1.00 0.47 N ATOM 821 CA ASP A 67 0.635 -12.792 1.972 1.00 0.52 C ATOM 822 C ASP A 67 -0.086 -11.560 1.438 1.00 0.45 C ATOM 823 O ASP A 67 -1.299 -11.420 1.605 1.00 0.53 O ATOM 824 CB ASP A 67 0.720 -12.728 3.501 1.00 0.64 C ATOM 825 CG ASP A 67 -0.642 -12.736 4.170 1.00 0.75 C ATOM 826 OD1 ASP A 67 -1.227 -13.828 4.344 1.00 0.86 O ATOM 827 OD2 ASP A 67 -1.143 -11.646 4.520 1.00 0.85 O ATOM 0 H ASP A 67 2.670 -12.290 1.807 1.00 0.47 H new ATOM 0 HA ASP A 67 0.066 -13.676 1.686 1.00 0.52 H new ATOM 0 HB2 ASP A 67 1.302 -13.576 3.863 1.00 0.64 H new ATOM 0 HB3 ASP A 67 1.257 -11.825 3.792 1.00 0.64 H new ATOM 832 N LEU A 68 0.670 -10.685 0.776 1.00 0.36 N ATOM 833 CA LEU A 68 0.136 -9.428 0.258 1.00 0.32 C ATOM 834 C LEU A 68 -1.118 -9.658 -0.581 1.00 0.35 C ATOM 835 O LEU A 68 -1.129 -10.452 -1.524 1.00 0.46 O ATOM 836 CB LEU A 68 1.202 -8.691 -0.550 1.00 0.26 C ATOM 837 CG LEU A 68 2.378 -8.158 0.272 1.00 0.26 C ATOM 838 CD1 LEU A 68 3.422 -7.530 -0.634 1.00 0.27 C ATOM 839 CD2 LEU A 68 1.887 -7.146 1.296 1.00 0.35 C ATOM 0 H LEU A 68 1.662 -10.826 0.585 1.00 0.36 H new ATOM 0 HA LEU A 68 -0.148 -8.807 1.108 1.00 0.32 H new ATOM 0 HB2 LEU A 68 1.588 -9.365 -1.315 1.00 0.26 H new ATOM 0 HB3 LEU A 68 0.732 -7.856 -1.069 1.00 0.26 H new ATOM 0 HG LEU A 68 2.839 -8.993 0.799 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.250 -7.157 -0.031 1.00 0.27 H new ATOM 0 HD12 LEU A 68 3.792 -8.278 -1.336 1.00 0.27 H new ATOM 0 HD13 LEU A 68 2.975 -6.704 -1.187 1.00 0.27 H new ATOM 0 HD21 LEU A 68 2.733 -6.774 1.874 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.404 -6.314 0.783 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.172 -7.624 1.965 1.00 0.35 H new ATOM 851 N LYS A 69 -2.164 -8.931 -0.214 1.00 0.33 N ATOM 852 CA LYS A 69 -3.520 -9.199 -0.687 1.00 0.40 C ATOM 853 C LYS A 69 -3.761 -8.736 -2.128 1.00 0.35 C ATOM 854 O LYS A 69 -4.197 -9.525 -2.965 1.00 0.62 O ATOM 855 CB LYS A 69 -4.527 -8.547 0.263 1.00 0.48 C ATOM 856 CG LYS A 69 -4.379 -9.032 1.700 1.00 0.69 C ATOM 857 CD LYS A 69 -5.342 -8.333 2.650 1.00 1.45 C ATOM 858 CE LYS A 69 -5.129 -8.800 4.086 1.00 1.54 C ATOM 859 NZ LYS A 69 -6.086 -8.176 5.038 1.00 2.01 N ATOM 0 H LYS A 69 -2.099 -8.136 0.422 1.00 0.33 H new ATOM 0 HA LYS A 69 -3.654 -10.281 -0.692 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -4.399 -7.465 0.234 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -5.538 -8.758 -0.085 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -4.552 -10.107 1.737 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -3.356 -8.862 2.034 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -5.199 -7.254 2.590 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -6.369 -8.536 2.347 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -5.233 -9.884 4.131 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -4.110 -8.564 4.394 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -5.932 -8.565 5.990 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -5.937 -7.147 5.056 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -7.060 -8.379 4.735 1.00 2.01 H new ATOM 873 N ASP A 70 -3.493 -7.470 -2.418 1.00 0.22 N ATOM 874 CA ASP A 70 -3.759 -6.930 -3.754 1.00 0.18 C ATOM 875 C ASP A 70 -2.607 -6.069 -4.250 1.00 0.15 C ATOM 876 O ASP A 70 -1.749 -6.538 -4.995 1.00 0.21 O ATOM 877 CB ASP A 70 -5.057 -6.123 -3.768 1.00 0.23 C ATOM 878 CG ASP A 70 -6.213 -6.887 -4.385 1.00 0.69 C ATOM 879 OD1 ASP A 70 -6.317 -6.913 -5.630 1.00 1.09 O ATOM 880 OD2 ASP A 70 -7.028 -7.461 -3.634 1.00 1.07 O ATOM 0 H ASP A 70 -3.096 -6.801 -1.758 1.00 0.22 H new ATOM 0 HA ASP A 70 -3.864 -7.779 -4.429 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -5.316 -5.841 -2.747 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -4.900 -5.199 -4.324 1.00 0.23 H new ATOM 885 N LEU A 71 -2.605 -4.801 -3.859 1.00 0.14 N ATOM 886 CA LEU A 71 -1.490 -3.914 -4.159 1.00 0.13 C ATOM 887 C LEU A 71 -0.793 -3.477 -2.887 1.00 0.13 C ATOM 888 O LEU A 71 -1.294 -3.676 -1.779 1.00 0.15 O ATOM 889 CB LEU A 71 -1.933 -2.644 -4.896 1.00 0.12 C ATOM 890 CG LEU A 71 -2.365 -2.791 -6.356 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.569 -3.875 -7.065 1.00 0.15 C ATOM 892 CD2 LEU A 71 -3.862 -3.035 -6.448 1.00 0.12 C ATOM 0 H LEU A 71 -3.363 -4.365 -3.334 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.818 -4.487 -4.798 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.763 -2.205 -4.342 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -1.111 -1.929 -4.858 1.00 0.12 H new ATOM 0 HG LEU A 71 -2.149 -1.855 -6.871 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -1.902 -3.953 -8.100 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.509 -3.622 -7.043 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.725 -4.829 -6.561 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -4.150 -3.137 -7.494 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -4.115 -3.949 -5.911 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.396 -2.194 -6.005 1.00 0.12 H new ATOM 904 N VAL A 72 0.367 -2.879 -3.074 1.00 0.14 N ATOM 905 CA VAL A 72 1.066 -2.173 -2.014 1.00 0.14 C ATOM 906 C VAL A 72 1.247 -0.738 -2.500 1.00 0.14 C ATOM 907 O VAL A 72 0.905 -0.437 -3.636 1.00 0.16 O ATOM 908 CB VAL A 72 2.429 -2.855 -1.616 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.617 -4.171 -2.354 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.649 -1.950 -1.817 1.00 0.21 C ATOM 0 H VAL A 72 0.855 -2.868 -3.970 1.00 0.14 H new ATOM 0 HA VAL A 72 0.484 -2.198 -1.093 1.00 0.14 H new ATOM 0 HB VAL A 72 2.362 -3.050 -0.546 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.566 -4.620 -2.061 1.00 0.25 H new ATOM 0 HG12 VAL A 72 1.801 -4.849 -2.103 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.619 -3.988 -3.429 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.552 -2.485 -1.523 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.722 -1.665 -2.867 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.542 -1.054 -1.205 1.00 0.21 H new ATOM 920 N GLY A 73 1.717 0.150 -1.662 1.00 0.15 N ATOM 921 CA GLY A 73 1.918 1.509 -2.088 1.00 0.18 C ATOM 922 C GLY A 73 3.204 2.071 -1.548 1.00 0.22 C ATOM 923 O GLY A 73 3.664 1.657 -0.487 1.00 0.37 O ATOM 0 H GLY A 73 1.965 -0.041 -0.691 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.930 1.552 -3.177 1.00 0.18 H new ATOM 0 HA3 GLY A 73 1.082 2.124 -1.754 1.00 0.18 H new ATOM 927 N LEU A 74 3.799 2.986 -2.284 1.00 0.15 N ATOM 928 CA LEU A 74 4.979 3.677 -1.804 1.00 0.15 C ATOM 929 C LEU A 74 4.682 5.162 -1.649 1.00 0.14 C ATOM 930 O LEU A 74 4.052 5.778 -2.514 1.00 0.16 O ATOM 931 CB LEU A 74 6.231 3.405 -2.689 1.00 0.20 C ATOM 932 CG LEU A 74 6.292 3.984 -4.124 1.00 0.22 C ATOM 933 CD1 LEU A 74 5.040 3.680 -4.925 1.00 0.24 C ATOM 934 CD2 LEU A 74 6.583 5.479 -4.116 1.00 0.29 C ATOM 0 H LEU A 74 3.487 3.268 -3.213 1.00 0.15 H new ATOM 0 HA LEU A 74 5.232 3.278 -0.822 1.00 0.15 H new ATOM 0 HB2 LEU A 74 7.100 3.780 -2.149 1.00 0.20 H new ATOM 0 HB3 LEU A 74 6.346 2.324 -2.768 1.00 0.20 H new ATOM 0 HG LEU A 74 7.122 3.482 -4.622 1.00 0.22 H new ATOM 0 HD11 LEU A 74 5.134 4.108 -5.923 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.911 2.600 -5.004 1.00 0.24 H new ATOM 0 HD13 LEU A 74 4.174 4.113 -4.425 1.00 0.24 H new ATOM 0 HD21 LEU A 74 6.618 5.848 -5.141 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.797 6.000 -3.569 1.00 0.29 H new ATOM 0 HD23 LEU A 74 7.543 5.660 -3.632 1.00 0.29 H new ATOM 946 N ASN A 75 5.098 5.701 -0.508 1.00 0.18 N ATOM 947 CA ASN A 75 4.920 7.116 -0.182 1.00 0.20 C ATOM 948 C ASN A 75 3.458 7.534 -0.334 1.00 0.22 C ATOM 949 O ASN A 75 3.134 8.495 -1.033 1.00 0.28 O ATOM 950 CB ASN A 75 5.822 7.993 -1.053 1.00 0.25 C ATOM 951 CG ASN A 75 7.293 7.617 -0.966 1.00 0.91 C ATOM 952 OD1 ASN A 75 8.031 7.722 -1.946 1.00 1.85 O ATOM 953 ND2 ASN A 75 7.741 7.196 0.207 1.00 0.92 N ATOM 0 H ASN A 75 5.571 5.168 0.222 1.00 0.18 H new ATOM 0 HA ASN A 75 5.207 7.257 0.860 1.00 0.20 H new ATOM 0 HB2 ASN A 75 5.496 7.919 -2.091 1.00 0.25 H new ATOM 0 HB3 ASN A 75 5.702 9.034 -0.754 1.00 0.25 H new ATOM 0 HD21 ASN A 75 8.724 6.947 0.318 1.00 0.92 H new ATOM 0 HD22 ASN A 75 7.103 7.120 0.999 1.00 0.92 H new ATOM 960 N CYS A 76 2.583 6.790 0.320 1.00 0.24 N ATOM 961 CA CYS A 76 1.157 7.049 0.276 1.00 0.28 C ATOM 962 C CYS A 76 0.768 8.066 1.338 1.00 0.33 C ATOM 963 O CYS A 76 1.428 8.191 2.371 1.00 0.39 O ATOM 964 CB CYS A 76 0.382 5.748 0.496 1.00 0.33 C ATOM 965 SG CYS A 76 0.897 4.382 -0.593 1.00 1.12 S ATOM 0 H CYS A 76 2.843 5.989 0.896 1.00 0.24 H new ATOM 0 HA CYS A 76 0.908 7.454 -0.705 1.00 0.28 H new ATOM 0 HB2 CYS A 76 0.503 5.437 1.534 1.00 0.33 H new ATOM 0 HB3 CYS A 76 -0.680 5.940 0.343 1.00 0.33 H new ATOM 970 N SER A 77 -0.296 8.794 1.071 1.00 0.35 N ATOM 971 CA SER A 77 -0.830 9.758 2.018 1.00 0.39 C ATOM 972 C SER A 77 -2.132 9.232 2.618 1.00 0.38 C ATOM 973 O SER A 77 -3.107 9.018 1.894 1.00 0.37 O ATOM 974 CB SER A 77 -1.078 11.095 1.318 1.00 0.43 C ATOM 975 OG SER A 77 0.100 11.562 0.681 1.00 1.26 O ATOM 0 H SER A 77 -0.816 8.737 0.195 1.00 0.35 H new ATOM 0 HA SER A 77 -0.106 9.908 2.819 1.00 0.39 H new ATOM 0 HB2 SER A 77 -1.873 10.982 0.581 1.00 0.43 H new ATOM 0 HB3 SER A 77 -1.419 11.832 2.045 1.00 0.43 H new ATOM 0 HG SER A 77 -0.084 12.417 0.239 1.00 1.26 H new ATOM 981 N PRO A 78 -2.152 8.974 3.935 1.00 0.44 N ATOM 982 CA PRO A 78 -3.365 8.549 4.636 1.00 0.46 C ATOM 983 C PRO A 78 -4.420 9.649 4.658 1.00 0.47 C ATOM 984 O PRO A 78 -4.176 10.752 5.148 1.00 0.54 O ATOM 985 CB PRO A 78 -2.885 8.237 6.061 1.00 0.56 C ATOM 986 CG PRO A 78 -1.399 8.141 5.968 1.00 0.61 C ATOM 987 CD PRO A 78 -0.997 9.050 4.841 1.00 0.56 C ATOM 0 HA PRO A 78 -3.838 7.697 4.148 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -3.185 9.021 6.757 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -3.317 7.305 6.425 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -0.929 8.446 6.903 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -1.085 7.115 5.773 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -0.820 10.069 5.186 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.080 8.713 4.357 1.00 0.56 H new ATOM 995 N LEU A 79 -5.583 9.339 4.116 1.00 0.44 N ATOM 996 CA LEU A 79 -6.664 10.303 4.010 1.00 0.49 C ATOM 997 C LEU A 79 -7.680 10.069 5.115 1.00 0.57 C ATOM 998 O LEU A 79 -8.662 9.355 4.915 1.00 0.60 O ATOM 999 CB LEU A 79 -7.350 10.139 2.657 1.00 0.46 C ATOM 1000 CG LEU A 79 -6.411 10.059 1.454 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -7.201 9.796 0.189 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -5.585 11.327 1.323 1.00 0.86 C ATOM 0 H LEU A 79 -5.805 8.418 3.739 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.257 11.310 4.104 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -7.958 9.234 2.684 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.032 10.977 2.510 1.00 0.46 H new ATOM 0 HG LEU A 79 -5.722 9.229 1.610 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -6.520 9.741 -0.660 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -7.738 8.852 0.285 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -7.914 10.605 0.031 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -4.925 11.244 0.459 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -6.249 12.182 1.192 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -4.987 11.467 2.224 1.00 0.86 H new ATOM 1143 N ALA A 91 -3.046 11.948 -6.382 1.00 0.54 N ATOM 1144 CA ALA A 91 -2.443 10.691 -6.788 1.00 0.45 C ATOM 1145 C ALA A 91 -3.498 9.593 -6.898 1.00 0.39 C ATOM 1146 O ALA A 91 -4.687 9.880 -7.048 1.00 0.47 O ATOM 1147 CB ALA A 91 -1.343 10.298 -5.813 1.00 0.45 C ATOM 0 HA ALA A 91 -1.997 10.821 -7.774 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -0.898 9.354 -6.128 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -0.577 11.073 -5.797 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -1.765 10.185 -4.814 1.00 0.45 H new ATOM 1153 N GLN A 92 -3.066 8.343 -6.833 1.00 0.29 N ATOM 1154 CA GLN A 92 -3.963 7.216 -6.975 1.00 0.26 C ATOM 1155 C GLN A 92 -4.550 6.816 -5.619 1.00 0.22 C ATOM 1156 O GLN A 92 -3.824 6.528 -4.669 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.210 6.065 -7.657 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.380 4.708 -7.010 1.00 0.24 C ATOM 1159 CD GLN A 92 -3.065 3.573 -7.955 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -3.637 2.490 -7.848 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -2.155 3.803 -8.888 1.00 0.78 N ATOM 0 H GLN A 92 -2.090 8.087 -6.681 1.00 0.29 H new ATOM 0 HA GLN A 92 -4.811 7.487 -7.604 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -3.542 5.999 -8.693 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -2.148 6.309 -7.677 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -2.730 4.641 -6.138 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.405 4.605 -6.653 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -1.702 4.715 -8.945 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -1.907 3.068 -9.550 1.00 0.78 H new ATOM 1170 N THR A 93 -5.870 6.817 -5.534 1.00 0.18 N ATOM 1171 CA THR A 93 -6.555 6.564 -4.283 1.00 0.17 C ATOM 1172 C THR A 93 -6.964 5.104 -4.167 1.00 0.17 C ATOM 1173 O THR A 93 -7.676 4.570 -5.020 1.00 0.21 O ATOM 1174 CB THR A 93 -7.801 7.453 -4.153 1.00 0.22 C ATOM 1175 OG1 THR A 93 -7.832 8.405 -5.230 1.00 0.39 O ATOM 1176 CG2 THR A 93 -7.794 8.188 -2.824 1.00 0.29 C ATOM 0 H THR A 93 -6.490 6.992 -6.325 1.00 0.18 H new ATOM 0 HA THR A 93 -5.859 6.801 -3.478 1.00 0.17 H new ATOM 0 HB THR A 93 -8.687 6.820 -4.199 1.00 0.22 H new ATOM 0 HG1 THR A 93 -8.629 8.969 -5.145 1.00 0.39 H new ATOM 0 HG21 THR A 93 -8.684 8.813 -2.749 1.00 0.29 H new ATOM 0 HG22 THR A 93 -7.789 7.465 -2.008 1.00 0.29 H new ATOM 0 HG23 THR A 93 -6.904 8.814 -2.759 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.508 4.467 -3.105 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.800 3.064 -2.856 1.00 0.16 C ATOM 1186 C VAL A 94 -7.225 2.830 -1.411 1.00 0.19 C ATOM 1187 O VAL A 94 -7.085 3.699 -0.550 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.583 2.165 -3.163 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.373 2.026 -4.658 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.328 2.711 -2.501 1.00 0.18 C ATOM 0 H VAL A 94 -5.926 4.904 -2.391 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.620 2.800 -3.523 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.788 1.176 -2.753 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.510 1.388 -4.846 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.259 1.580 -5.110 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -5.199 3.010 -5.094 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.483 2.062 -2.731 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -4.126 3.715 -2.875 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.473 2.749 -1.421 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.751 1.646 -1.164 1.00 0.20 N ATOM 1201 CA CYS A 95 -8.111 1.218 0.175 1.00 0.24 C ATOM 1202 C CYS A 95 -7.166 0.105 0.595 1.00 0.20 C ATOM 1203 O CYS A 95 -7.076 -0.916 -0.081 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.564 0.731 0.212 1.00 0.29 C ATOM 1205 SG CYS A 95 -10.090 0.056 1.823 1.00 0.71 S ATOM 0 H CYS A 95 -7.941 0.952 -1.887 1.00 0.20 H new ATOM 0 HA CYS A 95 -8.025 2.057 0.866 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -10.220 1.561 -0.052 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.697 -0.036 -0.551 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.331 -0.325 1.750 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.457 0.302 1.690 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.393 -0.611 2.075 1.00 0.21 C ATOM 1212 C CYS A 96 -5.642 -1.183 3.462 1.00 0.22 C ATOM 1213 O CYS A 96 -6.229 -0.527 4.323 1.00 0.33 O ATOM 1214 CB CYS A 96 -4.060 0.121 1.999 1.00 0.27 C ATOM 1215 SG CYS A 96 -3.841 1.026 0.429 1.00 0.61 S ATOM 0 H CYS A 96 -6.597 1.084 2.329 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.370 -1.456 1.386 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -3.987 0.822 2.831 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -3.249 -0.597 2.116 1.00 0.27 H new ATOM 1220 N THR A 97 -5.184 -2.416 3.662 1.00 0.20 N ATOM 1221 CA THR A 97 -5.532 -3.182 4.846 1.00 0.24 C ATOM 1222 C THR A 97 -4.695 -2.742 6.042 1.00 0.25 C ATOM 1223 O THR A 97 -5.136 -2.842 7.189 1.00 0.32 O ATOM 1224 CB THR A 97 -5.351 -4.701 4.594 1.00 0.29 C ATOM 1225 OG1 THR A 97 -5.881 -5.462 5.686 1.00 0.38 O ATOM 1226 CG2 THR A 97 -3.885 -5.065 4.394 1.00 0.28 C ATOM 0 H THR A 97 -4.568 -2.905 3.013 1.00 0.20 H new ATOM 0 HA THR A 97 -6.582 -2.992 5.070 1.00 0.24 H new ATOM 0 HB THR A 97 -5.897 -4.942 3.682 1.00 0.29 H new ATOM 0 HG1 THR A 97 -5.145 -5.878 6.182 1.00 0.38 H new ATOM 0 HG21 THR A 97 -3.797 -6.137 4.220 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.490 -4.524 3.534 1.00 0.28 H new ATOM 0 HG23 THR A 97 -3.318 -4.794 5.285 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.495 -2.248 5.756 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.560 -1.794 6.782 1.00 0.24 C ATOM 1236 C ASN A 98 -1.602 -0.785 6.169 1.00 0.21 C ATOM 1237 O ASN A 98 -1.461 -0.728 4.947 1.00 0.23 O ATOM 1238 CB ASN A 98 -1.747 -2.961 7.373 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.570 -3.930 8.202 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -3.086 -4.924 7.690 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -2.699 -3.651 9.489 1.00 0.63 N ATOM 0 H ASN A 98 -3.142 -2.150 4.804 1.00 0.22 H new ATOM 0 HA ASN A 98 -3.138 -1.342 7.588 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -1.272 -3.508 6.559 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -0.948 -2.556 7.994 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -3.241 -4.269 10.093 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -2.257 -2.818 9.877 1.00 0.63 H new ATOM 1248 N THR A 99 -0.944 -0.002 7.006 1.00 0.23 N ATOM 1249 CA THR A 99 0.023 0.970 6.526 1.00 0.23 C ATOM 1250 C THR A 99 1.215 1.052 7.475 1.00 0.22 C ATOM 1251 O THR A 99 1.067 0.895 8.692 1.00 0.26 O ATOM 1252 CB THR A 99 -0.616 2.369 6.353 1.00 0.31 C ATOM 1253 OG1 THR A 99 0.329 3.282 5.785 1.00 0.40 O ATOM 1254 CG2 THR A 99 -1.127 2.920 7.677 1.00 0.42 C ATOM 0 H THR A 99 -1.061 -0.020 8.019 1.00 0.23 H new ATOM 0 HA THR A 99 0.369 0.634 5.548 1.00 0.23 H new ATOM 0 HB THR A 99 -1.466 2.259 5.679 1.00 0.31 H new ATOM 0 HG1 THR A 99 0.313 3.204 4.808 1.00 0.40 H new ATOM 0 HG21 THR A 99 -1.569 3.903 7.516 1.00 0.42 H new ATOM 0 HG22 THR A 99 -1.880 2.246 8.085 1.00 0.42 H new ATOM 0 HG23 THR A 99 -0.298 3.005 8.380 1.00 0.42 H new ATOM 1262 N TYR A 100 2.395 1.263 6.916 1.00 0.24 N ATOM 1263 CA TYR A 100 3.608 1.366 7.712 1.00 0.29 C ATOM 1264 C TYR A 100 4.421 2.565 7.256 1.00 0.26 C ATOM 1265 O TYR A 100 4.218 3.077 6.151 1.00 0.25 O ATOM 1266 CB TYR A 100 4.462 0.097 7.588 1.00 0.41 C ATOM 1267 CG TYR A 100 3.737 -1.183 7.930 1.00 0.32 C ATOM 1268 CD1 TYR A 100 3.658 -1.632 9.242 1.00 0.71 C ATOM 1269 CD2 TYR A 100 3.138 -1.949 6.937 1.00 0.58 C ATOM 1270 CE1 TYR A 100 3.004 -2.806 9.554 1.00 0.77 C ATOM 1271 CE2 TYR A 100 2.482 -3.125 7.243 1.00 0.61 C ATOM 1272 CZ TYR A 100 2.418 -3.547 8.552 1.00 0.47 C ATOM 1273 OH TYR A 100 1.772 -4.721 8.860 1.00 0.62 O ATOM 0 H TYR A 100 2.539 1.367 5.912 1.00 0.24 H new ATOM 0 HA TYR A 100 3.318 1.488 8.756 1.00 0.29 H new ATOM 0 HB2 TYR A 100 4.837 0.025 6.567 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.330 0.193 8.240 1.00 0.41 H new ATOM 0 HD1 TYR A 100 4.116 -1.053 10.030 1.00 0.71 H new ATOM 0 HD2 TYR A 100 3.186 -1.619 5.910 1.00 0.58 H new ATOM 0 HE1 TYR A 100 2.952 -3.142 10.579 1.00 0.77 H new ATOM 0 HE2 TYR A 100 2.022 -3.710 6.460 1.00 0.61 H new ATOM 0 HH TYR A 100 1.413 -5.121 8.041 1.00 0.62 H new ATOM 1283 N GLN A 101 5.328 3.022 8.114 1.00 0.28 N ATOM 1284 CA GLN A 101 6.241 4.107 7.768 1.00 0.28 C ATOM 1285 C GLN A 101 5.485 5.393 7.436 1.00 0.30 C ATOM 1286 O GLN A 101 5.993 6.257 6.721 1.00 0.34 O ATOM 1287 CB GLN A 101 7.121 3.684 6.594 1.00 0.25 C ATOM 1288 CG GLN A 101 8.275 2.787 6.991 1.00 0.27 C ATOM 1289 CD GLN A 101 9.383 3.569 7.651 1.00 0.31 C ATOM 1290 OE1 GLN A 101 9.398 3.750 8.870 1.00 0.80 O ATOM 1291 NE2 GLN A 101 10.320 4.029 6.843 1.00 0.67 N ATOM 0 H GLN A 101 5.451 2.656 9.058 1.00 0.28 H new ATOM 0 HA GLN A 101 6.870 4.314 8.634 1.00 0.28 H new ATOM 0 HB2 GLN A 101 6.506 3.166 5.858 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.516 4.576 6.108 1.00 0.25 H new ATOM 0 HG2 GLN A 101 7.919 2.014 7.672 1.00 0.27 H new ATOM 0 HG3 GLN A 101 8.663 2.279 6.108 1.00 0.27 H new ATOM 0 HE21 GLN A 101 10.261 3.851 5.840 1.00 0.67 H new ATOM 0 HE22 GLN A 101 11.103 4.562 7.221 1.00 0.67 H new ATOM 1300 N HIS A 102 4.266 5.495 7.961 1.00 0.35 N ATOM 1301 CA HIS A 102 3.401 6.660 7.756 1.00 0.40 C ATOM 1302 C HIS A 102 3.024 6.855 6.290 1.00 0.34 C ATOM 1303 O HIS A 102 2.519 7.912 5.913 1.00 0.38 O ATOM 1304 CB HIS A 102 4.045 7.936 8.309 1.00 0.49 C ATOM 1305 CG HIS A 102 4.074 7.992 9.804 1.00 1.01 C ATOM 1306 ND1 HIS A 102 3.131 8.665 10.549 1.00 1.49 N ATOM 1307 CD2 HIS A 102 4.936 7.452 10.693 1.00 1.41 C ATOM 1308 CE1 HIS A 102 3.413 8.536 11.831 1.00 2.12 C ATOM 1309 NE2 HIS A 102 4.503 7.803 11.947 1.00 2.09 N ATOM 0 H HIS A 102 3.847 4.770 8.543 1.00 0.35 H new ATOM 0 HA HIS A 102 2.483 6.461 8.309 1.00 0.40 H new ATOM 0 HB2 HIS A 102 5.065 8.012 7.931 1.00 0.49 H new ATOM 0 HB3 HIS A 102 3.500 8.801 7.932 1.00 0.49 H new ATOM 0 HD2 HIS A 102 5.805 6.855 10.460 1.00 1.41 H new ATOM 0 HE1 HIS A 102 2.847 8.959 12.648 1.00 2.12 H new ATOM 0 HE2 HIS A 102 4.951 7.540 12.825 1.00 2.09 H new ATOM 1318 N GLY A 103 3.271 5.847 5.465 1.00 0.28 N ATOM 1319 CA GLY A 103 2.845 5.915 4.086 1.00 0.25 C ATOM 1320 C GLY A 103 3.884 5.397 3.117 1.00 0.22 C ATOM 1321 O GLY A 103 3.542 4.979 2.016 1.00 0.22 O ATOM 0 H GLY A 103 3.756 4.989 5.726 1.00 0.28 H new ATOM 0 HA2 GLY A 103 1.927 5.339 3.967 1.00 0.25 H new ATOM 0 HA3 GLY A 103 2.608 6.949 3.836 1.00 0.25 H new ATOM 1325 N LEU A 104 5.155 5.427 3.523 1.00 0.22 N ATOM 1326 CA LEU A 104 6.260 4.995 2.659 1.00 0.22 C ATOM 1327 C LEU A 104 5.972 3.624 2.044 1.00 0.19 C ATOM 1328 O LEU A 104 6.301 3.375 0.888 1.00 0.21 O ATOM 1329 CB LEU A 104 7.583 4.945 3.432 1.00 0.26 C ATOM 1330 CG LEU A 104 7.921 6.181 4.279 1.00 0.31 C ATOM 1331 CD1 LEU A 104 9.356 6.122 4.759 1.00 0.36 C ATOM 1332 CD2 LEU A 104 7.683 7.462 3.511 1.00 0.34 C ATOM 0 H LEU A 104 5.447 5.746 4.447 1.00 0.22 H new ATOM 0 HA LEU A 104 6.351 5.730 1.859 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.564 4.075 4.088 1.00 0.26 H new ATOM 0 HB3 LEU A 104 8.391 4.788 2.718 1.00 0.26 H new ATOM 0 HG LEU A 104 7.257 6.177 5.143 1.00 0.31 H new ATOM 0 HD11 LEU A 104 9.576 7.006 5.357 1.00 0.36 H new ATOM 0 HD12 LEU A 104 9.500 5.228 5.366 1.00 0.36 H new ATOM 0 HD13 LEU A 104 10.026 6.089 3.900 1.00 0.36 H new ATOM 0 HD21 LEU A 104 7.933 8.316 4.141 1.00 0.34 H new ATOM 0 HD22 LEU A 104 8.310 7.474 2.619 1.00 0.34 H new ATOM 0 HD23 LEU A 104 6.635 7.521 3.218 1.00 0.34 H new ATOM 1344 N VAL A 105 5.360 2.754 2.832 1.00 0.19 N ATOM 1345 CA VAL A 105 4.876 1.461 2.358 1.00 0.19 C ATOM 1346 C VAL A 105 3.446 1.250 2.827 1.00 0.20 C ATOM 1347 O VAL A 105 3.081 1.623 3.945 1.00 0.41 O ATOM 1348 CB VAL A 105 5.747 0.300 2.863 1.00 0.26 C ATOM 1349 CG1 VAL A 105 7.053 0.229 2.086 1.00 0.86 C ATOM 1350 CG2 VAL A 105 6.016 0.455 4.343 1.00 0.69 C ATOM 0 H VAL A 105 5.183 2.923 3.822 1.00 0.19 H new ATOM 0 HA VAL A 105 4.924 1.471 1.269 1.00 0.19 H new ATOM 0 HB VAL A 105 5.207 -0.633 2.703 1.00 0.26 H new ATOM 0 HG11 VAL A 105 7.654 -0.600 2.460 1.00 0.86 H new ATOM 0 HG12 VAL A 105 6.839 0.074 1.028 1.00 0.86 H new ATOM 0 HG13 VAL A 105 7.603 1.162 2.212 1.00 0.86 H new ATOM 0 HG21 VAL A 105 6.634 -0.373 4.689 1.00 0.69 H new ATOM 0 HG22 VAL A 105 6.537 1.396 4.522 1.00 0.69 H new ATOM 0 HG23 VAL A 105 5.071 0.455 4.887 1.00 0.69 H new ATOM 1360 N ASN A 106 2.647 0.666 1.969 1.00 0.22 N ATOM 1361 CA ASN A 106 1.238 0.468 2.245 1.00 0.24 C ATOM 1362 C ASN A 106 0.839 -0.901 1.719 1.00 0.23 C ATOM 1363 O ASN A 106 1.374 -1.336 0.708 1.00 0.29 O ATOM 1364 CB ASN A 106 0.452 1.586 1.560 1.00 0.37 C ATOM 1365 CG ASN A 106 -0.808 1.967 2.298 1.00 0.51 C ATOM 1366 OD1 ASN A 106 -0.949 1.718 3.491 1.00 0.91 O ATOM 1367 ND2 ASN A 106 -1.711 2.622 1.599 1.00 0.88 N ATOM 0 H ASN A 106 2.950 0.314 1.061 1.00 0.22 H new ATOM 0 HA ASN A 106 1.026 0.504 3.314 1.00 0.24 H new ATOM 0 HB2 ASN A 106 1.090 2.465 1.466 1.00 0.37 H new ATOM 0 HB3 ASN A 106 0.192 1.272 0.549 1.00 0.37 H new ATOM 0 HD21 ASN A 106 -2.569 2.944 2.048 1.00 0.88 H new ATOM 0 HD22 ASN A 106 -1.553 2.808 0.609 1.00 0.88 H new ATOM 1374 N VAL A 107 -0.062 -1.599 2.396 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.355 -2.983 2.021 1.00 0.21 C ATOM 1376 C VAL A 107 -1.838 -3.261 1.853 1.00 0.20 C ATOM 1377 O VAL A 107 -2.681 -2.642 2.501 1.00 0.21 O ATOM 1378 CB VAL A 107 0.210 -3.993 3.039 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.726 -4.061 2.954 1.00 0.30 C ATOM 1380 CG2 VAL A 107 -0.224 -3.644 4.451 1.00 0.27 C ATOM 0 H VAL A 107 -0.594 -1.244 3.190 1.00 0.20 H new ATOM 0 HA VAL A 107 0.136 -3.111 1.056 1.00 0.21 H new ATOM 0 HB VAL A 107 -0.193 -4.975 2.789 1.00 0.26 H new ATOM 0 HG11 VAL A 107 2.099 -4.781 3.683 1.00 0.30 H new ATOM 0 HG12 VAL A 107 2.021 -4.373 1.952 1.00 0.30 H new ATOM 0 HG13 VAL A 107 2.147 -3.078 3.166 1.00 0.30 H new ATOM 0 HG21 VAL A 107 0.188 -4.373 5.149 1.00 0.27 H new ATOM 0 HG22 VAL A 107 0.140 -2.649 4.708 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.312 -3.659 4.511 1.00 0.27 H new ATOM 1390 N GLY A 108 -2.133 -4.223 0.981 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.500 -4.649 0.754 1.00 0.20 C ATOM 1392 C GLY A 108 -4.340 -3.545 0.168 1.00 0.15 C ATOM 1393 O GLY A 108 -5.412 -3.237 0.679 1.00 0.16 O ATOM 0 H GLY A 108 -1.438 -4.719 0.423 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.506 -5.507 0.081 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -3.939 -4.979 1.696 1.00 0.20 H new ATOM 1397 N CYS A 109 -3.850 -2.957 -0.906 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.504 -1.807 -1.500 1.00 0.13 C ATOM 1399 C CYS A 109 -5.395 -2.202 -2.668 1.00 0.13 C ATOM 1400 O CYS A 109 -4.971 -2.912 -3.575 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.458 -0.798 -1.966 1.00 0.16 C ATOM 1402 SG CYS A 109 -2.482 -0.065 -0.612 1.00 0.43 S ATOM 0 H CYS A 109 -3.001 -3.257 -1.385 1.00 0.13 H new ATOM 0 HA CYS A 109 -5.138 -1.356 -0.736 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.780 -1.289 -2.665 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -3.957 0.001 -2.514 1.00 0.16 H new ATOM 1407 N THR A 110 -6.638 -1.755 -2.613 1.00 0.16 N ATOM 1408 CA THR A 110 -7.577 -1.925 -3.705 1.00 0.19 C ATOM 1409 C THR A 110 -8.088 -0.563 -4.160 1.00 0.20 C ATOM 1410 O THR A 110 -8.532 0.239 -3.337 1.00 0.21 O ATOM 1411 CB THR A 110 -8.773 -2.803 -3.284 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.326 -2.321 -2.052 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.352 -4.255 -3.122 1.00 0.30 C ATOM 0 H THR A 110 -7.024 -1.263 -1.807 1.00 0.16 H new ATOM 0 HA THR A 110 -7.056 -2.422 -4.523 1.00 0.19 H new ATOM 0 HB THR A 110 -9.528 -2.747 -4.068 1.00 0.24 H new ATOM 0 HG1 THR A 110 -10.086 -2.883 -1.792 1.00 0.25 H new ATOM 0 HG21 THR A 110 -9.214 -4.853 -2.825 1.00 0.30 H new ATOM 0 HG22 THR A 110 -7.961 -4.628 -4.068 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.579 -4.327 -2.356 1.00 0.30 H new ATOM 1421 N PRO A 111 -7.978 -0.263 -5.463 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.484 0.988 -6.041 1.00 0.25 C ATOM 1423 C PRO A 111 -9.932 1.269 -5.653 1.00 0.28 C ATOM 1424 O PRO A 111 -10.852 0.568 -6.082 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.355 0.753 -7.545 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.233 -0.215 -7.676 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.326 -1.113 -6.477 1.00 0.32 C ATOM 0 HA PRO A 111 -7.933 1.858 -5.685 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.277 0.351 -7.964 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -8.142 1.681 -8.075 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.316 -0.787 -8.600 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.273 0.301 -7.705 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -7.912 -2.007 -6.689 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -6.342 -1.448 -6.148 1.00 0.32 H new ATOM 1435 N ILE A 112 -10.118 2.289 -4.825 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.442 2.667 -4.359 1.00 0.36 C ATOM 1437 C ILE A 112 -12.154 3.522 -5.399 1.00 0.52 C ATOM 1438 O ILE A 112 -11.673 4.594 -5.779 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.389 3.415 -2.997 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -12.739 4.075 -2.688 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.271 4.444 -2.974 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -12.749 4.890 -1.407 1.00 0.59 C ATOM 0 H ILE A 112 -9.363 2.871 -4.462 1.00 0.29 H new ATOM 0 HA ILE A 112 -12.004 1.745 -4.209 1.00 0.36 H new ATOM 0 HB ILE A 112 -11.179 2.678 -2.221 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -13.014 4.722 -3.521 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.503 3.301 -2.620 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.261 4.949 -2.008 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.315 3.946 -3.133 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -10.434 5.176 -3.765 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -13.738 5.324 -1.259 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -12.506 4.244 -0.563 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -12.010 5.688 -1.478 1.00 0.59 H new