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 61:sc= 1.05 USER MOD Set 1.2: A 106 ASN : amide:sc= 0.109 K(o=1.2,f=-2.9!) USER MOD Set 2.1: A 44 THR OG1 : rot -133:sc= 1.2 USER MOD Set 2.2: A 92 GLN : amide:sc= 0.415 K(o=1.6,f=-2.8) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 180:sc= -1.65! USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ -165:sc= -0.0565 (180deg=-0.327) USER MOD Single : A 47 SER OG : rot 180:sc= -0.769 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -0.0307 X(o=-0.031,f=-0.031) USER MOD Single : A 52 LYS NZ :NH3+ -169:sc=-0.00602 (180deg=-0.134) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 72:sc= 0.321 USER MOD Single : A 62 ASN : amide:sc=-0.00916 K(o=-0.0092,f=-0.95) USER MOD Single : A 64 LYS NZ :NH3+ 158:sc= 1.24 (180deg=0.397) USER MOD Single : A 69 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0236) USER MOD Single : A 75 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0.00258 USER MOD Single : A 95 CYS SG : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 ASN : amide:sc= -0.108 K(o=-0.11,f=-2.7!) USER MOD Single : A 100 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 GLN : amide:sc= -3.44! C(o=-3.4!,f=-2.2!) USER MOD Single : A 102 HIS : no HD1:sc= 0 X(o=0,f=-0.0028) USER MOD Single : A 110 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 373 N VAL A 38 -8.901 6.019 3.853 1.00 0.59 N ATOM 374 CA VAL A 38 -8.424 5.696 2.513 1.00 0.45 C ATOM 375 C VAL A 38 -7.004 6.224 2.314 1.00 0.36 C ATOM 376 O VAL A 38 -6.545 7.071 3.074 1.00 0.41 O ATOM 377 CB VAL A 38 -9.381 6.280 1.444 1.00 0.41 C ATOM 378 CG1 VAL A 38 -8.892 6.006 0.032 1.00 0.35 C ATOM 379 CG2 VAL A 38 -10.772 5.706 1.626 1.00 0.54 C ATOM 0 HA VAL A 38 -8.406 4.612 2.400 1.00 0.45 H new ATOM 0 HB VAL A 38 -9.406 7.361 1.582 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -9.593 6.433 -0.685 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -7.910 6.458 -0.107 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -8.822 4.930 -0.126 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.439 6.122 0.871 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -10.735 4.622 1.520 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -11.144 5.961 2.618 1.00 0.54 H new ATOM 389 N TYR A 39 -6.296 5.704 1.323 1.00 0.31 N ATOM 390 CA TYR A 39 -4.946 6.158 1.042 1.00 0.28 C ATOM 391 C TYR A 39 -4.800 6.535 -0.423 1.00 0.24 C ATOM 392 O TYR A 39 -5.271 5.827 -1.312 1.00 0.28 O ATOM 393 CB TYR A 39 -3.928 5.073 1.398 1.00 0.33 C ATOM 394 CG TYR A 39 -4.148 4.452 2.760 1.00 0.34 C ATOM 395 CD1 TYR A 39 -3.713 5.084 3.917 1.00 0.53 C ATOM 396 CD2 TYR A 39 -4.801 3.232 2.884 1.00 0.75 C ATOM 397 CE1 TYR A 39 -3.924 4.517 5.160 1.00 0.57 C ATOM 398 CE2 TYR A 39 -5.014 2.658 4.122 1.00 0.78 C ATOM 399 CZ TYR A 39 -4.575 3.303 5.256 1.00 0.46 C ATOM 400 OH TYR A 39 -4.786 2.733 6.490 1.00 0.52 O ATOM 0 H TYR A 39 -6.634 4.969 0.702 1.00 0.31 H new ATOM 0 HA TYR A 39 -4.754 7.039 1.654 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -3.967 4.289 0.641 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -2.927 5.502 1.362 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -3.202 6.033 3.845 1.00 0.53 H new ATOM 0 HD2 TYR A 39 -5.148 2.724 1.997 1.00 0.75 H new ATOM 0 HE1 TYR A 39 -3.581 5.021 6.052 1.00 0.57 H new ATOM 0 HE2 TYR A 39 -5.522 1.708 4.200 1.00 0.78 H new ATOM 0 HH TYR A 39 -5.258 1.881 6.380 1.00 0.52 H new ATOM 410 N CYS A 40 -4.156 7.660 -0.668 1.00 0.22 N ATOM 411 CA CYS A 40 -3.906 8.108 -2.025 1.00 0.22 C ATOM 412 C CYS A 40 -2.453 7.843 -2.394 1.00 0.22 C ATOM 413 O CYS A 40 -1.549 8.505 -1.891 1.00 0.30 O ATOM 414 CB CYS A 40 -4.224 9.598 -2.152 1.00 0.30 C ATOM 415 SG CYS A 40 -4.292 10.202 -3.865 1.00 0.82 S ATOM 0 H CYS A 40 -3.796 8.282 0.056 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.550 7.556 -2.709 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -5.182 9.796 -1.671 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -3.470 10.167 -1.608 1.00 0.30 H new ATOM 0 HG CYS A 40 -4.569 11.472 -3.867 1.00 0.82 H new ATOM 420 N CYS A 41 -2.227 6.858 -3.251 1.00 0.18 N ATOM 421 CA CYS A 41 -0.883 6.495 -3.658 1.00 0.21 C ATOM 422 C CYS A 41 -0.599 7.046 -5.036 1.00 0.22 C ATOM 423 O CYS A 41 -1.395 6.880 -5.957 1.00 0.24 O ATOM 424 CB CYS A 41 -0.727 4.974 -3.664 1.00 0.20 C ATOM 425 SG CYS A 41 -1.087 4.187 -2.064 1.00 0.24 S ATOM 0 H CYS A 41 -2.963 6.295 -3.678 1.00 0.18 H new ATOM 0 HA CYS A 41 -0.172 6.919 -2.949 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -1.389 4.554 -4.421 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.292 4.725 -3.959 1.00 0.20 H new ATOM 430 N ASN A 42 0.542 7.706 -5.164 1.00 0.25 N ATOM 431 CA ASN A 42 0.983 8.248 -6.443 1.00 0.30 C ATOM 432 C ASN A 42 1.075 7.133 -7.468 1.00 0.26 C ATOM 433 O ASN A 42 0.875 7.345 -8.660 1.00 0.32 O ATOM 434 CB ASN A 42 2.336 8.933 -6.279 1.00 0.38 C ATOM 435 CG ASN A 42 2.242 10.194 -5.446 1.00 1.21 C ATOM 436 OD1 ASN A 42 2.381 10.160 -4.224 1.00 2.08 O ATOM 437 ND2 ASN A 42 1.995 11.315 -6.099 1.00 1.79 N ATOM 0 H ASN A 42 1.185 7.881 -4.392 1.00 0.25 H new ATOM 0 HA ASN A 42 0.260 8.986 -6.790 1.00 0.30 H new ATOM 0 HB2 ASN A 42 3.037 8.242 -5.811 1.00 0.38 H new ATOM 0 HB3 ASN A 42 2.739 9.178 -7.262 1.00 0.38 H new ATOM 0 HD21 ASN A 42 1.913 12.195 -5.589 1.00 1.79 H new ATOM 0 HD22 ASN A 42 1.886 11.301 -7.113 1.00 1.79 H new ATOM 444 N LYS A 43 1.363 5.946 -6.961 1.00 0.22 N ATOM 445 CA LYS A 43 1.409 4.718 -7.732 1.00 0.20 C ATOM 446 C LYS A 43 1.345 3.552 -6.762 1.00 0.18 C ATOM 447 O LYS A 43 2.032 3.563 -5.743 1.00 0.27 O ATOM 448 CB LYS A 43 2.707 4.617 -8.551 1.00 0.26 C ATOM 449 CG LYS A 43 2.702 5.390 -9.864 1.00 0.80 C ATOM 450 CD LYS A 43 1.766 4.765 -10.893 1.00 1.17 C ATOM 451 CE LYS A 43 2.258 3.400 -11.355 1.00 1.79 C ATOM 452 NZ LYS A 43 3.599 3.476 -11.994 1.00 2.58 N ATOM 0 H LYS A 43 1.577 5.808 -5.973 1.00 0.22 H new ATOM 0 HA LYS A 43 0.570 4.704 -8.427 1.00 0.20 H new ATOM 0 HB2 LYS A 43 3.534 4.976 -7.939 1.00 0.26 H new ATOM 0 HB3 LYS A 43 2.902 3.566 -8.766 1.00 0.26 H new ATOM 0 HG2 LYS A 43 2.399 6.420 -9.677 1.00 0.80 H new ATOM 0 HG3 LYS A 43 3.714 5.424 -10.268 1.00 0.80 H new ATOM 0 HD2 LYS A 43 0.769 4.665 -10.463 1.00 1.17 H new ATOM 0 HD3 LYS A 43 1.677 5.429 -11.753 1.00 1.17 H new ATOM 0 HE2 LYS A 43 2.301 2.723 -10.502 1.00 1.79 H new ATOM 0 HE3 LYS A 43 1.544 2.978 -12.062 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 3.786 2.595 -12.514 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 3.624 4.280 -12.654 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 4.326 3.607 -11.262 1.00 2.58 H new ATOM 466 N THR A 44 0.497 2.578 -7.019 1.00 0.15 N ATOM 467 CA THR A 44 0.567 1.356 -6.250 1.00 0.16 C ATOM 468 C THR A 44 1.525 0.383 -6.905 1.00 0.21 C ATOM 469 O THR A 44 1.950 0.574 -8.049 1.00 0.37 O ATOM 470 CB THR A 44 -0.801 0.690 -6.071 1.00 0.19 C ATOM 471 OG1 THR A 44 -1.456 0.553 -7.335 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.654 1.494 -5.104 1.00 0.21 C ATOM 0 H THR A 44 -0.230 2.606 -7.734 1.00 0.15 H new ATOM 0 HA THR A 44 0.928 1.627 -5.258 1.00 0.16 H new ATOM 0 HB THR A 44 -0.656 -0.306 -5.653 1.00 0.19 H new ATOM 0 HG1 THR A 44 -2.385 0.856 -7.257 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.624 1.010 -4.985 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.155 1.548 -4.137 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.797 2.501 -5.495 1.00 0.21 H new ATOM 480 N GLU A 45 1.871 -0.645 -6.174 1.00 0.14 N ATOM 481 CA GLU A 45 2.808 -1.631 -6.655 1.00 0.19 C ATOM 482 C GLU A 45 2.191 -3.015 -6.536 1.00 0.16 C ATOM 483 O GLU A 45 1.520 -3.319 -5.548 1.00 0.15 O ATOM 484 CB GLU A 45 4.109 -1.543 -5.861 1.00 0.27 C ATOM 485 CG GLU A 45 5.259 -2.317 -6.482 1.00 0.51 C ATOM 486 CD GLU A 45 5.599 -1.833 -7.874 1.00 0.56 C ATOM 487 OE1 GLU A 45 6.307 -0.811 -7.996 1.00 1.12 O ATOM 488 OE2 GLU A 45 5.171 -2.476 -8.854 1.00 1.07 O ATOM 0 H GLU A 45 1.515 -0.823 -5.235 1.00 0.14 H new ATOM 0 HA GLU A 45 3.037 -1.440 -7.704 1.00 0.19 H new ATOM 0 HB2 GLU A 45 4.397 -0.496 -5.767 1.00 0.27 H new ATOM 0 HB3 GLU A 45 3.934 -1.917 -4.852 1.00 0.27 H new ATOM 0 HG2 GLU A 45 6.139 -2.227 -5.845 1.00 0.51 H new ATOM 0 HG3 GLU A 45 5.001 -3.375 -6.522 1.00 0.51 H new ATOM 495 N ASP A 46 2.407 -3.836 -7.549 1.00 0.25 N ATOM 496 CA ASP A 46 1.821 -5.167 -7.596 1.00 0.27 C ATOM 497 C ASP A 46 2.482 -6.074 -6.580 1.00 0.28 C ATOM 498 O ASP A 46 3.649 -6.433 -6.730 1.00 0.34 O ATOM 499 CB ASP A 46 1.947 -5.775 -8.994 1.00 0.40 C ATOM 500 CG ASP A 46 1.035 -5.108 -10.002 1.00 1.08 C ATOM 501 OD1 ASP A 46 -0.149 -5.495 -10.082 1.00 1.40 O ATOM 502 OD2 ASP A 46 1.501 -4.195 -10.718 1.00 1.77 O ATOM 0 H ASP A 46 2.987 -3.604 -8.355 1.00 0.25 H new ATOM 0 HA ASP A 46 0.762 -5.073 -7.354 1.00 0.27 H new ATOM 0 HB2 ASP A 46 2.980 -5.690 -9.332 1.00 0.40 H new ATOM 0 HB3 ASP A 46 1.714 -6.839 -8.946 1.00 0.40 H new ATOM 507 N SER A 47 1.722 -6.448 -5.559 1.00 0.28 N ATOM 508 CA SER A 47 2.229 -7.271 -4.460 1.00 0.37 C ATOM 509 C SER A 47 2.744 -8.630 -4.933 1.00 0.49 C ATOM 510 O SER A 47 3.362 -9.370 -4.169 1.00 0.68 O ATOM 511 CB SER A 47 1.126 -7.505 -3.439 1.00 0.48 C ATOM 512 OG SER A 47 0.449 -6.308 -3.130 1.00 0.92 O ATOM 0 H SER A 47 0.739 -6.192 -5.466 1.00 0.28 H new ATOM 0 HA SER A 47 3.063 -6.725 -4.018 1.00 0.37 H new ATOM 0 HB2 SER A 47 0.417 -8.236 -3.828 1.00 0.48 H new ATOM 0 HB3 SER A 47 1.553 -7.928 -2.530 1.00 0.48 H new ATOM 0 HG SER A 47 -0.255 -6.490 -2.473 1.00 0.92 H new ATOM 518 N LYS A 48 2.480 -8.969 -6.179 1.00 0.43 N ATOM 519 CA LYS A 48 2.922 -10.245 -6.708 1.00 0.54 C ATOM 520 C LYS A 48 4.308 -10.111 -7.324 1.00 0.67 C ATOM 521 O LYS A 48 5.002 -11.102 -7.537 1.00 0.90 O ATOM 522 CB LYS A 48 1.922 -10.774 -7.733 1.00 0.52 C ATOM 523 CG LYS A 48 0.497 -10.794 -7.215 1.00 0.55 C ATOM 524 CD LYS A 48 0.334 -11.674 -5.983 1.00 1.39 C ATOM 525 CE LYS A 48 0.525 -13.149 -6.298 1.00 2.18 C ATOM 526 NZ LYS A 48 0.414 -13.994 -5.079 1.00 2.77 N ATOM 0 H LYS A 48 1.966 -8.385 -6.839 1.00 0.43 H new ATOM 0 HA LYS A 48 2.979 -10.961 -5.888 1.00 0.54 H new ATOM 0 HB2 LYS A 48 1.968 -10.156 -8.630 1.00 0.52 H new ATOM 0 HB3 LYS A 48 2.210 -11.783 -8.026 1.00 0.52 H new ATOM 0 HG2 LYS A 48 0.188 -9.777 -6.974 1.00 0.55 H new ATOM 0 HG3 LYS A 48 -0.167 -11.151 -8.002 1.00 0.55 H new ATOM 0 HD2 LYS A 48 1.055 -11.370 -5.224 1.00 1.39 H new ATOM 0 HD3 LYS A 48 -0.658 -11.521 -5.559 1.00 1.39 H new ATOM 0 HE2 LYS A 48 -0.221 -13.464 -7.028 1.00 2.18 H new ATOM 0 HE3 LYS A 48 1.503 -13.299 -6.756 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 0.550 -14.993 -5.335 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 1.142 -13.710 -4.393 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 -0.528 -13.871 -4.656 1.00 2.77 H new ATOM 540 N HIS A 49 4.711 -8.873 -7.609 1.00 0.61 N ATOM 541 CA HIS A 49 5.997 -8.603 -8.229 1.00 0.79 C ATOM 542 C HIS A 49 6.545 -7.246 -7.792 1.00 0.60 C ATOM 543 O HIS A 49 6.791 -6.376 -8.629 1.00 0.62 O ATOM 544 CB HIS A 49 5.865 -8.603 -9.753 1.00 1.05 C ATOM 545 CG HIS A 49 5.681 -9.955 -10.372 1.00 1.41 C ATOM 546 ND1 HIS A 49 6.731 -10.772 -10.726 1.00 1.95 N ATOM 547 CD2 HIS A 49 4.556 -10.630 -10.709 1.00 1.48 C ATOM 548 CE1 HIS A 49 6.263 -11.887 -11.250 1.00 2.33 C ATOM 549 NE2 HIS A 49 4.944 -11.829 -11.252 1.00 2.03 N ATOM 0 H HIS A 49 4.157 -8.039 -7.416 1.00 0.61 H new ATOM 0 HA HIS A 49 6.682 -9.389 -7.912 1.00 0.79 H new ATOM 0 HB2 HIS A 49 5.018 -7.975 -10.029 1.00 1.05 H new ATOM 0 HB3 HIS A 49 6.756 -8.143 -10.180 1.00 1.05 H new ATOM 0 HD2 HIS A 49 3.541 -10.288 -10.575 1.00 1.48 H new ATOM 0 HE1 HIS A 49 6.859 -12.710 -11.616 1.00 2.33 H new ATOM 0 HE2 HIS A 49 4.317 -12.555 -11.599 1.00 2.03 H new ATOM 558 N LEU A 50 6.718 -7.053 -6.492 1.00 0.50 N ATOM 559 CA LEU A 50 7.289 -5.822 -5.976 1.00 0.37 C ATOM 560 C LEU A 50 8.695 -5.589 -6.507 1.00 0.36 C ATOM 561 O LEU A 50 9.427 -6.531 -6.813 1.00 0.44 O ATOM 562 CB LEU A 50 7.346 -5.857 -4.452 1.00 0.40 C ATOM 563 CG LEU A 50 6.007 -5.794 -3.725 1.00 0.45 C ATOM 564 CD1 LEU A 50 5.046 -4.858 -4.424 1.00 1.04 C ATOM 565 CD2 LEU A 50 5.405 -7.167 -3.557 1.00 1.16 C ATOM 0 H LEU A 50 6.470 -7.736 -5.776 1.00 0.50 H new ATOM 0 HA LEU A 50 6.645 -5.009 -6.310 1.00 0.37 H new ATOM 0 HB2 LEU A 50 7.857 -6.771 -4.150 1.00 0.40 H new ATOM 0 HB3 LEU A 50 7.959 -5.022 -4.113 1.00 0.40 H new ATOM 0 HG LEU A 50 6.195 -5.393 -2.729 1.00 0.45 H new ATOM 0 HD11 LEU A 50 4.101 -4.835 -3.881 1.00 1.04 H new ATOM 0 HD12 LEU A 50 5.472 -3.855 -4.454 1.00 1.04 H new ATOM 0 HD13 LEU A 50 4.872 -5.209 -5.441 1.00 1.04 H new ATOM 0 HD21 LEU A 50 4.452 -7.085 -3.035 1.00 1.16 H new ATOM 0 HD22 LEU A 50 5.245 -7.616 -4.537 1.00 1.16 H new ATOM 0 HD23 LEU A 50 6.083 -7.793 -2.977 1.00 1.16 H new ATOM 577 N ASP A 51 9.054 -4.320 -6.616 1.00 0.36 N ATOM 578 CA ASP A 51 10.422 -3.928 -6.921 1.00 0.44 C ATOM 579 C ASP A 51 11.298 -4.335 -5.756 1.00 0.37 C ATOM 580 O ASP A 51 10.846 -4.297 -4.616 1.00 0.35 O ATOM 581 CB ASP A 51 10.511 -2.410 -7.102 1.00 0.59 C ATOM 582 CG ASP A 51 11.826 -1.967 -7.711 1.00 1.01 C ATOM 583 OD1 ASP A 51 12.787 -1.730 -6.952 1.00 1.81 O ATOM 584 OD2 ASP A 51 11.906 -1.867 -8.953 1.00 1.28 O ATOM 0 H ASP A 51 8.411 -3.537 -6.497 1.00 0.36 H new ATOM 0 HA ASP A 51 10.746 -4.412 -7.842 1.00 0.44 H new ATOM 0 HB2 ASP A 51 9.691 -2.076 -7.737 1.00 0.59 H new ATOM 0 HB3 ASP A 51 10.382 -1.925 -6.134 1.00 0.59 H new ATOM 589 N LYS A 52 12.538 -4.716 -6.018 1.00 0.38 N ATOM 590 CA LYS A 52 13.443 -5.085 -4.936 1.00 0.36 C ATOM 591 C LYS A 52 13.644 -3.914 -3.989 1.00 0.30 C ATOM 592 O LYS A 52 13.901 -4.108 -2.803 1.00 0.30 O ATOM 593 CB LYS A 52 14.794 -5.555 -5.464 1.00 0.47 C ATOM 594 CG LYS A 52 14.722 -6.820 -6.307 1.00 1.21 C ATOM 595 CD LYS A 52 14.074 -7.976 -5.551 1.00 2.20 C ATOM 596 CE LYS A 52 14.868 -8.370 -4.315 1.00 2.80 C ATOM 597 NZ LYS A 52 16.234 -8.837 -4.661 1.00 3.23 N ATOM 0 H LYS A 52 12.938 -4.778 -6.954 1.00 0.38 H new ATOM 0 HA LYS A 52 12.983 -5.913 -4.398 1.00 0.36 H new ATOM 0 HB2 LYS A 52 15.237 -4.758 -6.061 1.00 0.47 H new ATOM 0 HB3 LYS A 52 15.462 -5.730 -4.620 1.00 0.47 H new ATOM 0 HG2 LYS A 52 14.155 -6.618 -7.216 1.00 1.21 H new ATOM 0 HG3 LYS A 52 15.727 -7.107 -6.616 1.00 1.21 H new ATOM 0 HD2 LYS A 52 13.063 -7.694 -5.257 1.00 2.20 H new ATOM 0 HD3 LYS A 52 13.985 -8.837 -6.214 1.00 2.20 H new ATOM 0 HE2 LYS A 52 14.936 -7.517 -3.640 1.00 2.80 H new ATOM 0 HE3 LYS A 52 14.339 -9.159 -3.780 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 16.676 -9.269 -3.824 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 16.177 -9.541 -5.424 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 16.807 -8.029 -4.977 1.00 3.23 H new ATOM 611 N GLY A 53 13.515 -2.704 -4.518 1.00 0.34 N ATOM 612 CA GLY A 53 13.577 -1.522 -3.689 1.00 0.31 C ATOM 613 C GLY A 53 12.399 -1.448 -2.744 1.00 0.27 C ATOM 614 O GLY A 53 12.537 -1.013 -1.604 1.00 0.25 O ATOM 0 H GLY A 53 13.368 -2.523 -5.511 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.505 -1.525 -3.117 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.595 -0.634 -4.320 1.00 0.31 H new ATOM 618 N THR A 54 11.240 -1.893 -3.218 1.00 0.27 N ATOM 619 CA THR A 54 10.044 -1.926 -2.391 1.00 0.25 C ATOM 620 C THR A 54 10.074 -3.133 -1.461 1.00 0.20 C ATOM 621 O THR A 54 9.749 -3.026 -0.277 1.00 0.17 O ATOM 622 CB THR A 54 8.768 -1.965 -3.257 1.00 0.29 C ATOM 623 OG1 THR A 54 8.820 -0.928 -4.243 1.00 0.36 O ATOM 624 CG2 THR A 54 7.521 -1.790 -2.399 1.00 0.25 C ATOM 0 H THR A 54 11.106 -2.235 -4.170 1.00 0.27 H new ATOM 0 HA THR A 54 10.027 -1.014 -1.794 1.00 0.25 H new ATOM 0 HB THR A 54 8.717 -2.937 -3.747 1.00 0.29 H new ATOM 0 HG1 THR A 54 8.009 -0.957 -4.792 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.635 -1.821 -3.034 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.469 -2.593 -1.664 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.565 -0.830 -1.885 1.00 0.25 H new ATOM 632 N THR A 55 10.480 -4.275 -2.004 1.00 0.22 N ATOM 633 CA THR A 55 10.690 -5.479 -1.218 1.00 0.21 C ATOM 634 C THR A 55 11.639 -5.191 -0.061 1.00 0.19 C ATOM 635 O THR A 55 11.518 -5.762 1.024 1.00 0.19 O ATOM 636 CB THR A 55 11.280 -6.597 -2.097 1.00 0.26 C ATOM 637 OG1 THR A 55 10.376 -6.903 -3.165 1.00 0.30 O ATOM 638 CG2 THR A 55 11.559 -7.845 -1.280 1.00 0.29 C ATOM 0 H THR A 55 10.672 -4.389 -2.999 1.00 0.22 H new ATOM 0 HA THR A 55 9.727 -5.805 -0.824 1.00 0.21 H new ATOM 0 HB THR A 55 12.225 -6.244 -2.511 1.00 0.26 H new ATOM 0 HG1 THR A 55 10.381 -6.172 -3.817 1.00 0.30 H new ATOM 0 HG21 THR A 55 11.975 -8.618 -1.927 1.00 0.29 H new ATOM 0 HG22 THR A 55 12.272 -7.611 -0.490 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.631 -8.204 -0.836 1.00 0.29 H new ATOM 646 N ALA A 56 12.581 -4.297 -0.315 1.00 0.19 N ATOM 647 CA ALA A 56 13.501 -3.835 0.706 1.00 0.20 C ATOM 648 C ALA A 56 12.753 -3.236 1.897 1.00 0.18 C ATOM 649 O ALA A 56 12.955 -3.662 3.031 1.00 0.20 O ATOM 650 CB ALA A 56 14.461 -2.817 0.116 1.00 0.23 C ATOM 0 H ALA A 56 12.727 -3.874 -1.232 1.00 0.19 H new ATOM 0 HA ALA A 56 14.068 -4.693 1.068 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.149 -2.475 0.889 1.00 0.23 H new ATOM 0 HB2 ALA A 56 15.026 -3.277 -0.695 1.00 0.23 H new ATOM 0 HB3 ALA A 56 13.898 -1.967 -0.271 1.00 0.23 H new ATOM 656 N LEU A 57 11.874 -2.268 1.632 1.00 0.16 N ATOM 657 CA LEU A 57 11.113 -1.608 2.700 1.00 0.15 C ATOM 658 C LEU A 57 10.264 -2.622 3.433 1.00 0.14 C ATOM 659 O LEU A 57 10.181 -2.622 4.658 1.00 0.16 O ATOM 660 CB LEU A 57 10.182 -0.517 2.169 1.00 0.18 C ATOM 661 CG LEU A 57 10.823 0.652 1.422 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.333 0.679 1.600 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.457 0.572 -0.045 1.00 0.24 C ATOM 0 H LEU A 57 11.671 -1.924 0.694 1.00 0.16 H new ATOM 0 HA LEU A 57 11.846 -1.150 3.364 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.459 -0.987 1.503 1.00 0.18 H new ATOM 0 HB3 LEU A 57 9.623 -0.112 3.012 1.00 0.18 H new ATOM 0 HG LEU A 57 10.438 1.581 1.843 1.00 0.22 H new ATOM 0 HD11 LEU A 57 12.749 1.525 1.053 1.00 0.23 H new ATOM 0 HD12 LEU A 57 12.573 0.778 2.659 1.00 0.23 H new ATOM 0 HD13 LEU A 57 12.761 -0.247 1.216 1.00 0.23 H new ATOM 0 HD21 LEU A 57 10.913 1.405 -0.580 1.00 0.24 H new ATOM 0 HD22 LEU A 57 10.820 -0.368 -0.460 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.373 0.621 -0.153 1.00 0.24 H new ATOM 675 N LEU A 58 9.621 -3.476 2.658 1.00 0.12 N ATOM 676 CA LEU A 58 8.783 -4.525 3.205 1.00 0.13 C ATOM 677 C LEU A 58 9.601 -5.431 4.105 1.00 0.15 C ATOM 678 O LEU A 58 9.159 -5.805 5.187 1.00 0.18 O ATOM 679 CB LEU A 58 8.165 -5.333 2.074 1.00 0.15 C ATOM 680 CG LEU A 58 7.440 -4.502 1.011 1.00 0.15 C ATOM 681 CD1 LEU A 58 6.947 -5.391 -0.111 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.274 -3.743 1.622 1.00 0.18 C ATOM 0 H LEU A 58 9.665 -3.462 1.639 1.00 0.12 H new ATOM 0 HA LEU A 58 7.987 -4.072 3.795 1.00 0.13 H new ATOM 0 HB2 LEU A 58 8.951 -5.912 1.589 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.460 -6.047 2.500 1.00 0.15 H new ATOM 0 HG LEU A 58 8.149 -3.781 0.605 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.434 -4.784 -0.857 1.00 0.17 H new ATOM 0 HD12 LEU A 58 7.795 -5.896 -0.574 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.257 -6.133 0.290 1.00 0.17 H new ATOM 0 HD21 LEU A 58 5.774 -3.160 0.849 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.568 -4.450 2.057 1.00 0.18 H new ATOM 0 HD23 LEU A 58 6.643 -3.074 2.399 1.00 0.18 H new ATOM 694 N GLY A 59 10.797 -5.774 3.651 1.00 0.16 N ATOM 695 CA GLY A 59 11.708 -6.546 4.467 1.00 0.21 C ATOM 696 C GLY A 59 12.078 -5.832 5.759 1.00 0.22 C ATOM 697 O GLY A 59 12.221 -6.466 6.806 1.00 0.26 O ATOM 0 H GLY A 59 11.153 -5.530 2.727 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.253 -7.508 4.704 1.00 0.21 H new ATOM 0 HA3 GLY A 59 12.614 -6.754 3.898 1.00 0.21 H new ATOM 701 N LEU A 60 12.225 -4.508 5.681 1.00 0.20 N ATOM 702 CA LEU A 60 12.514 -3.684 6.862 1.00 0.23 C ATOM 703 C LEU A 60 11.397 -3.828 7.878 1.00 0.22 C ATOM 704 O LEU A 60 11.625 -4.033 9.070 1.00 0.31 O ATOM 705 CB LEU A 60 12.630 -2.199 6.482 1.00 0.24 C ATOM 706 CG LEU A 60 13.603 -1.868 5.352 1.00 0.28 C ATOM 707 CD1 LEU A 60 13.782 -0.364 5.226 1.00 0.34 C ATOM 708 CD2 LEU A 60 14.933 -2.557 5.586 1.00 0.34 C ATOM 0 H LEU A 60 12.149 -3.980 4.812 1.00 0.20 H new ATOM 0 HA LEU A 60 13.460 -4.026 7.283 1.00 0.23 H new ATOM 0 HB2 LEU A 60 11.641 -1.839 6.199 1.00 0.24 H new ATOM 0 HB3 LEU A 60 12.931 -1.641 7.368 1.00 0.24 H new ATOM 0 HG LEU A 60 13.189 -2.236 4.413 1.00 0.28 H new ATOM 0 HD11 LEU A 60 14.478 -0.147 4.416 1.00 0.34 H new ATOM 0 HD12 LEU A 60 12.820 0.100 5.011 1.00 0.34 H new ATOM 0 HD13 LEU A 60 14.177 0.035 6.160 1.00 0.34 H new ATOM 0 HD21 LEU A 60 15.617 -2.313 4.773 1.00 0.34 H new ATOM 0 HD22 LEU A 60 15.357 -2.218 6.531 1.00 0.34 H new ATOM 0 HD23 LEU A 60 14.783 -3.636 5.622 1.00 0.34 H new ATOM 720 N LEU A 61 10.186 -3.725 7.372 1.00 0.19 N ATOM 721 CA LEU A 61 8.988 -3.739 8.194 1.00 0.23 C ATOM 722 C LEU A 61 8.520 -5.166 8.473 1.00 0.27 C ATOM 723 O LEU A 61 7.482 -5.381 9.101 1.00 0.36 O ATOM 724 CB LEU A 61 7.897 -2.939 7.485 1.00 0.24 C ATOM 725 CG LEU A 61 8.286 -1.494 7.169 1.00 0.22 C ATOM 726 CD1 LEU A 61 7.535 -0.990 5.954 1.00 0.26 C ATOM 727 CD2 LEU A 61 8.017 -0.593 8.361 1.00 0.27 C ATOM 0 H LEU A 61 10.001 -3.629 6.374 1.00 0.19 H new ATOM 0 HA LEU A 61 9.211 -3.283 9.158 1.00 0.23 H new ATOM 0 HB2 LEU A 61 7.637 -3.445 6.555 1.00 0.24 H new ATOM 0 HB3 LEU A 61 7.002 -2.935 8.107 1.00 0.24 H new ATOM 0 HG LEU A 61 9.354 -1.473 6.951 1.00 0.22 H new ATOM 0 HD11 LEU A 61 7.827 0.040 5.747 1.00 0.26 H new ATOM 0 HD12 LEU A 61 7.774 -1.615 5.093 1.00 0.26 H new ATOM 0 HD13 LEU A 61 6.463 -1.032 6.146 1.00 0.26 H new ATOM 0 HD21 LEU A 61 8.301 0.430 8.115 1.00 0.27 H new ATOM 0 HD22 LEU A 61 6.956 -0.626 8.610 1.00 0.27 H new ATOM 0 HD23 LEU A 61 8.601 -0.936 9.215 1.00 0.27 H new ATOM 739 N ASN A 62 9.297 -6.131 7.981 1.00 0.24 N ATOM 740 CA ASN A 62 9.065 -7.556 8.237 1.00 0.30 C ATOM 741 C ASN A 62 7.760 -8.031 7.612 1.00 0.28 C ATOM 742 O ASN A 62 7.058 -8.882 8.161 1.00 0.34 O ATOM 743 CB ASN A 62 9.080 -7.856 9.739 1.00 0.41 C ATOM 744 CG ASN A 62 10.454 -7.678 10.358 1.00 1.11 C ATOM 745 OD1 ASN A 62 11.477 -7.870 9.699 1.00 1.89 O ATOM 746 ND2 ASN A 62 10.490 -7.308 11.629 1.00 1.87 N ATOM 0 H ASN A 62 10.109 -5.947 7.391 1.00 0.24 H new ATOM 0 HA ASN A 62 9.881 -8.106 7.768 1.00 0.30 H new ATOM 0 HB2 ASN A 62 8.371 -7.200 10.244 1.00 0.41 H new ATOM 0 HB3 ASN A 62 8.741 -8.879 9.904 1.00 0.41 H new ATOM 0 HD21 ASN A 62 11.387 -7.172 12.095 1.00 1.87 H new ATOM 0 HD22 ASN A 62 9.621 -7.159 12.141 1.00 1.87 H new ATOM 753 N ILE A 63 7.444 -7.471 6.456 1.00 0.23 N ATOM 754 CA ILE A 63 6.268 -7.860 5.708 1.00 0.24 C ATOM 755 C ILE A 63 6.598 -9.022 4.786 1.00 0.24 C ATOM 756 O ILE A 63 7.724 -9.142 4.299 1.00 0.23 O ATOM 757 CB ILE A 63 5.741 -6.670 4.889 1.00 0.22 C ATOM 758 CG1 ILE A 63 5.430 -5.515 5.833 1.00 0.24 C ATOM 759 CG2 ILE A 63 4.504 -7.053 4.088 1.00 0.26 C ATOM 760 CD1 ILE A 63 5.361 -4.182 5.142 1.00 0.22 C ATOM 0 H ILE A 63 7.996 -6.736 6.014 1.00 0.23 H new ATOM 0 HA ILE A 63 5.494 -8.173 6.409 1.00 0.24 H new ATOM 0 HB ILE A 63 6.508 -6.366 4.177 1.00 0.22 H new ATOM 0 HG12 ILE A 63 4.479 -5.708 6.330 1.00 0.24 H new ATOM 0 HG13 ILE A 63 6.194 -5.474 6.610 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.157 -6.190 3.520 1.00 0.26 H new ATOM 0 HG22 ILE A 63 4.751 -7.863 3.402 1.00 0.26 H new ATOM 0 HG23 ILE A 63 3.717 -7.381 4.768 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.136 -3.405 5.872 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.319 -3.968 4.668 1.00 0.22 H new ATOM 0 HD13 ILE A 63 4.578 -4.205 4.384 1.00 0.22 H new ATOM 772 N LYS A 64 5.623 -9.884 4.572 1.00 0.29 N ATOM 773 CA LYS A 64 5.808 -11.059 3.740 1.00 0.31 C ATOM 774 C LYS A 64 5.228 -10.822 2.351 1.00 0.29 C ATOM 775 O LYS A 64 4.026 -10.620 2.186 1.00 0.31 O ATOM 776 CB LYS A 64 5.171 -12.295 4.393 1.00 0.41 C ATOM 777 CG LYS A 64 3.780 -12.066 4.979 1.00 0.87 C ATOM 778 CD LYS A 64 3.832 -11.492 6.388 1.00 0.85 C ATOM 779 CE LYS A 64 2.437 -11.272 6.955 1.00 1.65 C ATOM 780 NZ LYS A 64 1.621 -12.516 6.938 1.00 2.22 N ATOM 0 H LYS A 64 4.687 -9.792 4.966 1.00 0.29 H new ATOM 0 HA LYS A 64 6.877 -11.245 3.640 1.00 0.31 H new ATOM 0 HB2 LYS A 64 5.110 -13.090 3.650 1.00 0.41 H new ATOM 0 HB3 LYS A 64 5.830 -12.649 5.186 1.00 0.41 H new ATOM 0 HG2 LYS A 64 3.224 -11.387 4.333 1.00 0.87 H new ATOM 0 HG3 LYS A 64 3.235 -13.010 4.994 1.00 0.87 H new ATOM 0 HD2 LYS A 64 4.387 -12.169 7.037 1.00 0.85 H new ATOM 0 HD3 LYS A 64 4.374 -10.546 6.377 1.00 0.85 H new ATOM 0 HE2 LYS A 64 2.516 -10.905 7.978 1.00 1.65 H new ATOM 0 HE3 LYS A 64 1.930 -10.499 6.378 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 0.857 -12.440 7.639 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 1.210 -12.649 5.992 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 2.225 -13.330 7.171 1.00 2.22 H new ATOM 794 N ILE A 65 6.102 -10.868 1.357 1.00 0.26 N ATOM 795 CA ILE A 65 5.744 -10.557 -0.021 1.00 0.25 C ATOM 796 C ILE A 65 4.875 -11.658 -0.636 1.00 0.29 C ATOM 797 O ILE A 65 3.886 -11.376 -1.313 1.00 0.27 O ATOM 798 CB ILE A 65 7.011 -10.337 -0.898 1.00 0.25 C ATOM 799 CG1 ILE A 65 7.647 -8.965 -0.636 1.00 0.24 C ATOM 800 CG2 ILE A 65 6.678 -10.458 -2.375 1.00 0.28 C ATOM 801 CD1 ILE A 65 8.194 -8.767 0.765 1.00 0.24 C ATOM 0 H ILE A 65 7.082 -11.122 1.482 1.00 0.26 H new ATOM 0 HA ILE A 65 5.168 -9.632 0.002 1.00 0.25 H new ATOM 0 HB ILE A 65 7.725 -11.113 -0.623 1.00 0.25 H new ATOM 0 HG12 ILE A 65 8.457 -8.815 -1.350 1.00 0.24 H new ATOM 0 HG13 ILE A 65 6.902 -8.193 -0.831 1.00 0.24 H new ATOM 0 HG21 ILE A 65 7.580 -10.300 -2.966 1.00 0.28 H new ATOM 0 HG22 ILE A 65 6.281 -11.453 -2.578 1.00 0.28 H new ATOM 0 HG23 ILE A 65 5.933 -9.708 -2.643 1.00 0.28 H new ATOM 0 HD11 ILE A 65 8.622 -7.768 0.851 1.00 0.24 H new ATOM 0 HD12 ILE A 65 7.388 -8.880 1.490 1.00 0.24 H new ATOM 0 HD13 ILE A 65 8.966 -9.511 0.963 1.00 0.24 H new ATOM 813 N GLY A 66 5.229 -12.910 -0.370 1.00 0.38 N ATOM 814 CA GLY A 66 4.512 -14.030 -0.961 1.00 0.46 C ATOM 815 C GLY A 66 3.133 -14.234 -0.361 1.00 0.49 C ATOM 816 O GLY A 66 2.353 -15.057 -0.841 1.00 0.57 O ATOM 0 H GLY A 66 6.000 -13.172 0.244 1.00 0.38 H new ATOM 0 HA2 GLY A 66 4.415 -13.866 -2.034 1.00 0.46 H new ATOM 0 HA3 GLY A 66 5.098 -14.940 -0.829 1.00 0.46 H new ATOM 820 N ASP A 67 2.835 -13.484 0.691 1.00 0.47 N ATOM 821 CA ASP A 67 1.553 -13.588 1.380 1.00 0.52 C ATOM 822 C ASP A 67 0.648 -12.418 1.014 1.00 0.45 C ATOM 823 O ASP A 67 -0.568 -12.475 1.206 1.00 0.53 O ATOM 824 CB ASP A 67 1.791 -13.632 2.892 1.00 0.64 C ATOM 825 CG ASP A 67 0.520 -13.561 3.719 1.00 0.75 C ATOM 826 OD1 ASP A 67 -0.302 -14.500 3.644 1.00 0.86 O ATOM 827 OD2 ASP A 67 0.361 -12.579 4.480 1.00 0.85 O ATOM 0 H ASP A 67 3.468 -12.791 1.090 1.00 0.47 H new ATOM 0 HA ASP A 67 1.054 -14.506 1.068 1.00 0.52 H new ATOM 0 HB2 ASP A 67 2.322 -14.551 3.139 1.00 0.64 H new ATOM 0 HB3 ASP A 67 2.441 -12.803 3.172 1.00 0.64 H new ATOM 832 N LEU A 68 1.249 -11.372 0.457 1.00 0.36 N ATOM 833 CA LEU A 68 0.524 -10.156 0.101 1.00 0.32 C ATOM 834 C LEU A 68 -0.652 -10.453 -0.821 1.00 0.35 C ATOM 835 O LEU A 68 -0.607 -11.373 -1.644 1.00 0.46 O ATOM 836 CB LEU A 68 1.460 -9.156 -0.564 1.00 0.26 C ATOM 837 CG LEU A 68 2.574 -8.618 0.331 1.00 0.26 C ATOM 838 CD1 LEU A 68 3.492 -7.697 -0.453 1.00 0.27 C ATOM 839 CD2 LEU A 68 1.983 -7.888 1.522 1.00 0.35 C ATOM 0 H LEU A 68 2.245 -11.342 0.241 1.00 0.36 H new ATOM 0 HA LEU A 68 0.132 -9.727 1.023 1.00 0.32 H new ATOM 0 HB2 LEU A 68 1.912 -9.629 -1.436 1.00 0.26 H new ATOM 0 HB3 LEU A 68 0.869 -8.315 -0.928 1.00 0.26 H new ATOM 0 HG LEU A 68 3.163 -9.460 0.694 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.279 -7.324 0.202 1.00 0.27 H new ATOM 0 HD12 LEU A 68 3.939 -8.248 -1.281 1.00 0.27 H new ATOM 0 HD13 LEU A 68 2.917 -6.857 -0.844 1.00 0.27 H new ATOM 0 HD21 LEU A 68 2.787 -7.509 2.152 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.373 -7.055 1.172 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.363 -8.575 2.098 1.00 0.35 H new ATOM 851 N LYS A 69 -1.699 -9.651 -0.676 1.00 0.33 N ATOM 852 CA LYS A 69 -2.962 -9.900 -1.359 1.00 0.40 C ATOM 853 C LYS A 69 -3.070 -9.117 -2.669 1.00 0.35 C ATOM 854 O LYS A 69 -2.738 -9.632 -3.732 1.00 0.62 O ATOM 855 CB LYS A 69 -4.150 -9.565 -0.441 1.00 0.48 C ATOM 856 CG LYS A 69 -4.391 -10.580 0.676 1.00 0.69 C ATOM 857 CD LYS A 69 -3.265 -10.591 1.700 1.00 1.45 C ATOM 858 CE LYS A 69 -3.472 -11.666 2.759 1.00 1.54 C ATOM 859 NZ LYS A 69 -4.648 -11.384 3.625 1.00 2.01 N ATOM 0 H LYS A 69 -1.698 -8.818 -0.088 1.00 0.33 H new ATOM 0 HA LYS A 69 -2.990 -10.961 -1.606 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -3.983 -8.585 0.005 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -5.052 -9.490 -1.048 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -5.332 -10.350 1.176 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -4.495 -11.575 0.243 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -2.315 -10.759 1.193 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -3.202 -9.615 2.181 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -3.605 -12.632 2.272 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -2.578 -11.741 3.377 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -4.700 -12.095 4.382 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -4.551 -10.438 4.045 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -5.517 -11.422 3.054 1.00 2.01 H new ATOM 873 N ASP A 70 -3.527 -7.874 -2.591 1.00 0.22 N ATOM 874 CA ASP A 70 -3.774 -7.083 -3.795 1.00 0.18 C ATOM 875 C ASP A 70 -2.571 -6.231 -4.170 1.00 0.15 C ATOM 876 O ASP A 70 -1.605 -6.734 -4.741 1.00 0.21 O ATOM 877 CB ASP A 70 -5.013 -6.206 -3.621 1.00 0.23 C ATOM 878 CG ASP A 70 -6.291 -7.002 -3.747 1.00 0.69 C ATOM 879 OD1 ASP A 70 -6.817 -7.124 -4.874 1.00 1.09 O ATOM 880 OD2 ASP A 70 -6.791 -7.494 -2.714 1.00 1.07 O ATOM 0 H ASP A 70 -3.734 -7.393 -1.716 1.00 0.22 H new ATOM 0 HA ASP A 70 -3.950 -7.783 -4.611 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -4.981 -5.723 -2.644 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -5.004 -5.413 -4.369 1.00 0.23 H new ATOM 885 N LEU A 71 -2.622 -4.947 -3.854 1.00 0.14 N ATOM 886 CA LEU A 71 -1.506 -4.055 -4.139 1.00 0.13 C ATOM 887 C LEU A 71 -0.819 -3.613 -2.865 1.00 0.13 C ATOM 888 O LEU A 71 -1.314 -3.834 -1.759 1.00 0.15 O ATOM 889 CB LEU A 71 -1.953 -2.788 -4.873 1.00 0.12 C ATOM 890 CG LEU A 71 -2.428 -2.934 -6.316 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.665 -4.026 -7.046 1.00 0.15 C ATOM 892 CD2 LEU A 71 -3.928 -3.167 -6.363 1.00 0.12 C ATOM 0 H LEU A 71 -3.419 -4.499 -3.402 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.825 -4.627 -4.768 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.761 -2.335 -4.298 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -1.121 -2.084 -4.863 1.00 0.12 H new ATOM 0 HG LEU A 71 -2.219 -2.000 -6.838 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -2.030 -4.102 -8.070 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.602 -3.783 -7.056 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.815 -4.978 -6.536 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -4.248 -3.269 -7.400 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -4.172 -4.078 -5.817 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.442 -2.322 -5.906 1.00 0.12 H new ATOM 904 N VAL A 72 0.325 -2.989 -3.050 1.00 0.14 N ATOM 905 CA VAL A 72 0.988 -2.244 -1.996 1.00 0.14 C ATOM 906 C VAL A 72 1.119 -0.819 -2.507 1.00 0.14 C ATOM 907 O VAL A 72 0.944 -0.581 -3.697 1.00 0.16 O ATOM 908 CB VAL A 72 2.381 -2.842 -1.596 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.566 -4.243 -2.165 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.544 -1.928 -1.985 1.00 0.21 C ATOM 0 H VAL A 72 0.825 -2.983 -3.939 1.00 0.14 H new ATOM 0 HA VAL A 72 0.400 -2.293 -1.079 1.00 0.14 H new ATOM 0 HB VAL A 72 2.389 -2.915 -0.508 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.541 -4.630 -1.870 1.00 0.25 H new ATOM 0 HG12 VAL A 72 1.784 -4.898 -1.780 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.505 -4.205 -3.253 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.485 -2.389 -1.685 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.542 -1.776 -3.064 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.435 -0.967 -1.483 1.00 0.21 H new ATOM 920 N GLY A 73 1.384 0.127 -1.642 1.00 0.15 N ATOM 921 CA GLY A 73 1.495 1.490 -2.085 1.00 0.18 C ATOM 922 C GLY A 73 2.710 2.155 -1.509 1.00 0.22 C ATOM 923 O GLY A 73 3.067 1.899 -0.360 1.00 0.37 O ATOM 0 H GLY A 73 1.525 -0.019 -0.642 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.545 1.518 -3.174 1.00 0.18 H new ATOM 0 HA3 GLY A 73 0.602 2.043 -1.793 1.00 0.18 H new ATOM 927 N LEU A 74 3.365 2.990 -2.297 1.00 0.15 N ATOM 928 CA LEU A 74 4.533 3.691 -1.801 1.00 0.15 C ATOM 929 C LEU A 74 4.275 5.188 -1.761 1.00 0.14 C ATOM 930 O LEU A 74 3.686 5.763 -2.681 1.00 0.16 O ATOM 931 CB LEU A 74 5.823 3.325 -2.590 1.00 0.20 C ATOM 932 CG LEU A 74 6.081 3.977 -3.969 1.00 0.22 C ATOM 933 CD1 LEU A 74 4.866 3.895 -4.878 1.00 0.24 C ATOM 934 CD2 LEU A 74 6.570 5.418 -3.824 1.00 0.29 C ATOM 0 H LEU A 74 3.114 3.196 -3.264 1.00 0.15 H new ATOM 0 HA LEU A 74 4.715 3.360 -0.778 1.00 0.15 H new ATOM 0 HB2 LEU A 74 6.675 3.561 -1.952 1.00 0.20 H new ATOM 0 HB3 LEU A 74 5.823 2.245 -2.734 1.00 0.20 H new ATOM 0 HG LEU A 74 6.875 3.403 -4.446 1.00 0.22 H new ATOM 0 HD11 LEU A 74 5.095 4.366 -5.834 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.604 2.850 -5.041 1.00 0.24 H new ATOM 0 HD13 LEU A 74 4.027 4.411 -4.411 1.00 0.24 H new ATOM 0 HD21 LEU A 74 6.741 5.845 -4.812 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.817 6.007 -3.300 1.00 0.29 H new ATOM 0 HD23 LEU A 74 7.501 5.431 -3.257 1.00 0.29 H new ATOM 946 N ASN A 75 4.676 5.785 -0.650 1.00 0.18 N ATOM 947 CA ASN A 75 4.593 7.225 -0.437 1.00 0.20 C ATOM 948 C ASN A 75 3.170 7.725 -0.651 1.00 0.22 C ATOM 949 O ASN A 75 2.929 8.711 -1.347 1.00 0.28 O ATOM 950 CB ASN A 75 5.568 7.941 -1.363 1.00 0.25 C ATOM 951 CG ASN A 75 6.218 9.131 -0.700 1.00 0.91 C ATOM 952 OD1 ASN A 75 5.747 10.264 -0.807 1.00 1.85 O ATOM 953 ND2 ASN A 75 7.303 8.874 0.010 1.00 0.92 N ATOM 0 H ASN A 75 5.074 5.278 0.141 1.00 0.18 H new ATOM 0 HA ASN A 75 4.867 7.444 0.595 1.00 0.20 H new ATOM 0 HB2 ASN A 75 6.339 7.242 -1.686 1.00 0.25 H new ATOM 0 HB3 ASN A 75 5.041 8.270 -2.258 1.00 0.25 H new ATOM 0 HD21 ASN A 75 7.785 9.630 0.497 1.00 0.92 H new ATOM 0 HD22 ASN A 75 7.658 7.920 0.071 1.00 0.92 H new ATOM 960 N CYS A 76 2.230 7.021 -0.046 1.00 0.24 N ATOM 961 CA CYS A 76 0.826 7.346 -0.160 1.00 0.28 C ATOM 962 C CYS A 76 0.436 8.395 0.868 1.00 0.33 C ATOM 963 O CYS A 76 1.016 8.473 1.952 1.00 0.39 O ATOM 964 CB CYS A 76 -0.015 6.091 0.045 1.00 0.33 C ATOM 965 SG CYS A 76 0.531 4.659 -0.938 1.00 1.12 S ATOM 0 H CYS A 76 2.423 6.207 0.538 1.00 0.24 H new ATOM 0 HA CYS A 76 0.643 7.747 -1.157 1.00 0.28 H new ATOM 0 HB2 CYS A 76 0.005 5.822 1.101 1.00 0.33 H new ATOM 0 HB3 CYS A 76 -1.051 6.316 -0.206 1.00 0.33 H new ATOM 970 N SER A 77 -0.547 9.197 0.518 1.00 0.35 N ATOM 971 CA SER A 77 -1.078 10.200 1.418 1.00 0.39 C ATOM 972 C SER A 77 -2.375 9.695 2.046 1.00 0.38 C ATOM 973 O SER A 77 -3.342 9.409 1.335 1.00 0.37 O ATOM 974 CB SER A 77 -1.319 11.501 0.655 1.00 0.43 C ATOM 975 OG SER A 77 -0.120 11.958 0.052 1.00 1.26 O ATOM 0 H SER A 77 -1.000 9.173 -0.396 1.00 0.35 H new ATOM 0 HA SER A 77 -0.359 10.392 2.214 1.00 0.39 H new ATOM 0 HB2 SER A 77 -2.080 11.344 -0.110 1.00 0.43 H new ATOM 0 HB3 SER A 77 -1.703 12.262 1.335 1.00 0.43 H new ATOM 0 HG SER A 77 -0.295 12.791 -0.433 1.00 1.26 H new ATOM 981 N PRO A 78 -2.400 9.529 3.378 1.00 0.44 N ATOM 982 CA PRO A 78 -3.588 9.062 4.093 1.00 0.46 C ATOM 983 C PRO A 78 -4.743 10.048 3.999 1.00 0.47 C ATOM 984 O PRO A 78 -4.582 11.246 4.236 1.00 0.54 O ATOM 985 CB PRO A 78 -3.121 8.918 5.548 1.00 0.56 C ATOM 986 CG PRO A 78 -1.630 8.934 5.485 1.00 0.61 C ATOM 987 CD PRO A 78 -1.276 9.771 4.293 1.00 0.56 C ATOM 0 HA PRO A 78 -3.968 8.132 3.670 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -3.498 9.734 6.165 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -3.486 7.990 5.989 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -1.205 9.354 6.397 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -1.233 7.924 5.384 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -1.186 10.826 4.552 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.325 9.468 3.854 1.00 0.56 H new ATOM 995 N LEU A 79 -5.902 9.532 3.644 1.00 0.44 N ATOM 996 CA LEU A 79 -7.098 10.337 3.509 1.00 0.49 C ATOM 997 C LEU A 79 -8.031 10.051 4.671 1.00 0.57 C ATOM 998 O LEU A 79 -8.911 9.197 4.574 1.00 0.60 O ATOM 999 CB LEU A 79 -7.786 9.996 2.190 1.00 0.46 C ATOM 1000 CG LEU A 79 -6.864 9.987 0.973 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -7.622 9.548 -0.262 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -6.230 11.353 0.760 1.00 0.86 C ATOM 0 H LEU A 79 -6.041 8.542 3.441 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.836 11.395 3.515 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -8.253 9.015 2.282 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.587 10.715 2.017 1.00 0.46 H new ATOM 0 HG LEU A 79 -6.063 9.271 1.158 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -6.950 9.547 -1.120 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -8.016 8.543 -0.109 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -8.446 10.237 -0.447 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -5.578 11.319 -0.113 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -7.011 12.096 0.601 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -5.645 11.624 1.639 1.00 0.86 H new ATOM 1143 N ALA A 91 -4.109 11.413 -6.931 1.00 0.54 N ATOM 1144 CA ALA A 91 -3.376 10.259 -7.417 1.00 0.45 C ATOM 1145 C ALA A 91 -4.260 9.016 -7.387 1.00 0.39 C ATOM 1146 O ALA A 91 -5.492 9.120 -7.385 1.00 0.47 O ATOM 1147 CB ALA A 91 -2.118 10.055 -6.587 1.00 0.45 C ATOM 0 HA ALA A 91 -3.080 10.435 -8.451 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -1.574 9.187 -6.959 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -1.485 10.939 -6.662 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -2.392 9.893 -5.545 1.00 0.45 H new ATOM 1153 N GLN A 92 -3.639 7.846 -7.369 1.00 0.29 N ATOM 1154 CA GLN A 92 -4.361 6.602 -7.386 1.00 0.26 C ATOM 1155 C GLN A 92 -4.856 6.264 -5.978 1.00 0.22 C ATOM 1156 O GLN A 92 -4.075 6.020 -5.057 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.457 5.517 -7.987 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.543 4.172 -7.312 1.00 0.24 C ATOM 1159 CD GLN A 92 -3.045 3.042 -8.190 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -3.515 1.912 -8.080 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -2.101 3.337 -9.075 1.00 0.78 N ATOM 0 H GLN A 92 -2.625 7.742 -7.342 1.00 0.29 H new ATOM 0 HA GLN A 92 -5.250 6.675 -8.012 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -3.711 5.395 -9.040 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -2.424 5.862 -7.946 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -2.960 4.195 -6.391 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.578 3.978 -7.030 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -1.737 4.288 -9.135 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -1.739 2.613 -9.696 1.00 0.78 H new ATOM 1170 N THR A 93 -6.166 6.295 -5.820 1.00 0.18 N ATOM 1171 CA THR A 93 -6.790 6.125 -4.527 1.00 0.17 C ATOM 1172 C THR A 93 -7.098 4.655 -4.274 1.00 0.17 C ATOM 1173 O THR A 93 -7.813 4.014 -5.048 1.00 0.21 O ATOM 1174 CB THR A 93 -8.087 6.951 -4.463 1.00 0.22 C ATOM 1175 OG1 THR A 93 -8.027 8.004 -5.437 1.00 0.39 O ATOM 1176 CG2 THR A 93 -8.273 7.562 -3.086 1.00 0.29 C ATOM 0 H THR A 93 -6.825 6.439 -6.585 1.00 0.18 H new ATOM 0 HA THR A 93 -6.102 6.474 -3.757 1.00 0.17 H new ATOM 0 HB THR A 93 -8.928 6.289 -4.670 1.00 0.22 H new ATOM 0 HG1 THR A 93 -8.852 8.531 -5.400 1.00 0.39 H new ATOM 0 HG21 THR A 93 -9.196 8.141 -3.066 1.00 0.29 H new ATOM 0 HG22 THR A 93 -8.326 6.769 -2.340 1.00 0.29 H new ATOM 0 HG23 THR A 93 -7.430 8.216 -2.861 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.538 4.118 -3.205 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.738 2.715 -2.858 1.00 0.16 C ATOM 1186 C VAL A 94 -7.079 2.531 -1.383 1.00 0.19 C ATOM 1187 O VAL A 94 -6.875 3.424 -0.560 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.499 1.855 -3.185 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.333 1.689 -4.685 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.247 2.457 -2.571 1.00 0.18 C ATOM 0 H VAL A 94 -5.939 4.631 -2.558 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.579 2.382 -3.466 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.652 0.867 -2.750 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.453 1.079 -4.888 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.216 1.200 -5.097 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -5.211 2.668 -5.148 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.387 1.834 -2.815 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -4.093 3.460 -2.969 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.362 2.510 -1.488 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.613 1.363 -1.077 1.00 0.20 N ATOM 1201 CA CYS A 95 -7.924 0.973 0.287 1.00 0.24 C ATOM 1202 C CYS A 95 -7.002 -0.161 0.704 1.00 0.20 C ATOM 1203 O CYS A 95 -7.064 -1.255 0.147 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.389 0.537 0.393 1.00 0.29 C ATOM 1205 SG CYS A 95 -9.866 -0.123 2.026 1.00 0.71 S ATOM 0 H CYS A 95 -7.845 0.653 -1.772 1.00 0.20 H new ATOM 0 HA CYS A 95 -7.773 1.824 0.952 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -10.026 1.390 0.160 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.584 -0.223 -0.363 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.122 -0.459 2.008 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.138 0.107 1.668 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.124 -0.852 2.080 1.00 0.21 C ATOM 1212 C CYS A 96 -5.462 -1.423 3.453 1.00 0.22 C ATOM 1213 O CYS A 96 -6.032 -0.735 4.298 1.00 0.33 O ATOM 1214 CB CYS A 96 -3.760 -0.164 2.089 1.00 0.27 C ATOM 1215 SG CYS A 96 -3.406 0.770 0.558 1.00 0.61 S ATOM 0 H CYS A 96 -6.118 0.987 2.184 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.095 -1.683 1.375 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -3.710 0.516 2.940 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -2.984 -0.915 2.235 1.00 0.27 H new ATOM 1220 N THR A 97 -5.110 -2.691 3.668 1.00 0.20 N ATOM 1221 CA THR A 97 -5.498 -3.392 4.884 1.00 0.24 C ATOM 1222 C THR A 97 -4.637 -2.950 6.056 1.00 0.25 C ATOM 1223 O THR A 97 -5.062 -3.017 7.207 1.00 0.32 O ATOM 1224 CB THR A 97 -5.411 -4.929 4.729 1.00 0.29 C ATOM 1225 OG1 THR A 97 -5.873 -5.563 5.929 1.00 0.38 O ATOM 1226 CG2 THR A 97 -3.983 -5.383 4.435 1.00 0.28 C ATOM 0 H THR A 97 -4.559 -3.249 3.016 1.00 0.20 H new ATOM 0 HA THR A 97 -6.539 -3.133 5.076 1.00 0.24 H new ATOM 0 HB THR A 97 -6.041 -5.216 3.887 1.00 0.29 H new ATOM 0 HG1 THR A 97 -5.818 -6.536 5.827 1.00 0.38 H new ATOM 0 HG21 THR A 97 -3.960 -6.468 4.332 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.639 -4.924 3.509 1.00 0.28 H new ATOM 0 HG23 THR A 97 -3.330 -5.082 5.254 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.431 -2.508 5.755 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.519 -2.000 6.765 1.00 0.24 C ATOM 1236 C ASN A 98 -1.673 -0.899 6.161 1.00 0.21 C ATOM 1237 O ASN A 98 -1.469 -0.859 4.943 1.00 0.23 O ATOM 1238 CB ASN A 98 -1.609 -3.108 7.321 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.342 -4.125 8.179 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -2.826 -5.142 7.682 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -2.419 -3.864 9.473 1.00 0.63 N ATOM 0 H ASN A 98 -3.056 -2.490 4.807 1.00 0.22 H new ATOM 0 HA ASN A 98 -3.110 -1.612 7.594 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -1.130 -3.625 6.489 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -0.815 -2.652 7.912 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -2.892 -4.517 10.098 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -2.005 -3.010 9.847 1.00 0.63 H new ATOM 1248 N THR A 99 -1.185 -0.014 7.004 1.00 0.23 N ATOM 1249 CA THR A 99 -0.375 1.098 6.552 1.00 0.23 C ATOM 1250 C THR A 99 0.871 1.227 7.407 1.00 0.22 C ATOM 1251 O THR A 99 0.808 1.172 8.642 1.00 0.26 O ATOM 1252 CB THR A 99 -1.163 2.426 6.567 1.00 0.31 C ATOM 1253 OG1 THR A 99 -0.296 3.520 6.240 1.00 0.40 O ATOM 1254 CG2 THR A 99 -1.818 2.671 7.921 1.00 0.42 C ATOM 0 H THR A 99 -1.336 -0.043 8.012 1.00 0.23 H new ATOM 0 HA THR A 99 -0.086 0.892 5.521 1.00 0.23 H new ATOM 0 HB THR A 99 -1.952 2.352 5.818 1.00 0.31 H new ATOM 0 HG1 THR A 99 0.075 3.386 5.343 1.00 0.40 H new ATOM 0 HG21 THR A 99 -2.364 3.614 7.896 1.00 0.42 H new ATOM 0 HG22 THR A 99 -2.509 1.858 8.144 1.00 0.42 H new ATOM 0 HG23 THR A 99 -1.050 2.717 8.694 1.00 0.42 H new ATOM 1262 N TYR A 100 2.003 1.380 6.752 1.00 0.24 N ATOM 1263 CA TYR A 100 3.271 1.492 7.450 1.00 0.29 C ATOM 1264 C TYR A 100 4.055 2.685 6.938 1.00 0.26 C ATOM 1265 O TYR A 100 3.830 3.158 5.820 1.00 0.25 O ATOM 1266 CB TYR A 100 4.098 0.215 7.279 1.00 0.41 C ATOM 1267 CG TYR A 100 3.377 -1.034 7.724 1.00 0.32 C ATOM 1268 CD1 TYR A 100 3.252 -1.339 9.072 1.00 0.71 C ATOM 1269 CD2 TYR A 100 2.829 -1.910 6.798 1.00 0.58 C ATOM 1270 CE1 TYR A 100 2.600 -2.486 9.486 1.00 0.77 C ATOM 1271 CE2 TYR A 100 2.179 -3.059 7.201 1.00 0.61 C ATOM 1272 CZ TYR A 100 2.029 -3.322 8.541 1.00 0.47 C ATOM 1273 OH TYR A 100 1.426 -4.493 8.951 1.00 0.62 O ATOM 0 H TYR A 100 2.073 1.430 5.736 1.00 0.24 H new ATOM 0 HA TYR A 100 3.062 1.634 8.510 1.00 0.29 H new ATOM 0 HB2 TYR A 100 4.377 0.110 6.230 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.023 0.312 7.847 1.00 0.41 H new ATOM 0 HD1 TYR A 100 3.671 -0.670 9.809 1.00 0.71 H new ATOM 0 HD2 TYR A 100 2.912 -1.689 5.744 1.00 0.58 H new ATOM 0 HE1 TYR A 100 2.537 -2.728 10.537 1.00 0.77 H new ATOM 0 HE2 TYR A 100 1.790 -3.748 6.466 1.00 0.61 H new ATOM 0 HH TYR A 100 1.072 -4.969 8.171 1.00 0.62 H new ATOM 1283 N GLN A 101 4.961 3.181 7.771 1.00 0.28 N ATOM 1284 CA GLN A 101 5.862 4.253 7.381 1.00 0.28 C ATOM 1285 C GLN A 101 5.105 5.522 6.985 1.00 0.30 C ATOM 1286 O GLN A 101 5.574 6.298 6.152 1.00 0.34 O ATOM 1287 CB GLN A 101 6.751 3.778 6.237 1.00 0.25 C ATOM 1288 CG GLN A 101 7.868 2.857 6.672 1.00 0.27 C ATOM 1289 CD GLN A 101 8.986 3.614 7.341 1.00 0.31 C ATOM 1290 OE1 GLN A 101 8.995 3.802 8.558 1.00 0.80 O ATOM 1291 NE2 GLN A 101 9.944 4.048 6.544 1.00 0.67 N ATOM 0 H GLN A 101 5.090 2.853 8.728 1.00 0.28 H new ATOM 0 HA GLN A 101 6.480 4.508 8.242 1.00 0.28 H new ATOM 0 HB2 GLN A 101 6.134 3.263 5.500 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.182 4.647 5.740 1.00 0.25 H new ATOM 0 HG2 GLN A 101 7.475 2.107 7.358 1.00 0.27 H new ATOM 0 HG3 GLN A 101 8.258 2.323 5.805 1.00 0.27 H new ATOM 0 HE21 GLN A 101 9.894 3.868 5.541 1.00 0.67 H new ATOM 0 HE22 GLN A 101 10.735 4.563 6.931 1.00 0.67 H new ATOM 1300 N HIS A 102 3.925 5.710 7.576 1.00 0.35 N ATOM 1301 CA HIS A 102 3.075 6.887 7.325 1.00 0.40 C ATOM 1302 C HIS A 102 2.537 6.927 5.894 1.00 0.34 C ATOM 1303 O HIS A 102 1.793 7.838 5.534 1.00 0.38 O ATOM 1304 CB HIS A 102 3.819 8.194 7.629 1.00 0.49 C ATOM 1305 CG HIS A 102 3.977 8.482 9.089 1.00 1.01 C ATOM 1306 ND1 HIS A 102 3.188 9.388 9.763 1.00 1.49 N ATOM 1307 CD2 HIS A 102 4.846 7.992 10.002 1.00 1.41 C ATOM 1308 CE1 HIS A 102 3.565 9.445 11.025 1.00 2.12 C ATOM 1309 NE2 HIS A 102 4.568 8.607 11.197 1.00 2.09 N ATOM 0 H HIS A 102 3.525 5.052 8.245 1.00 0.35 H new ATOM 0 HA HIS A 102 2.227 6.792 8.003 1.00 0.40 H new ATOM 0 HB2 HIS A 102 4.806 8.153 7.169 1.00 0.49 H new ATOM 0 HB3 HIS A 102 3.284 9.021 7.162 1.00 0.49 H new ATOM 0 HD2 HIS A 102 5.615 7.255 9.824 1.00 1.41 H new ATOM 0 HE1 HIS A 102 3.127 10.071 11.788 1.00 2.12 H new ATOM 0 HE2 HIS A 102 5.058 8.442 12.076 1.00 2.09 H new ATOM 1318 N GLY A 103 2.905 5.949 5.085 1.00 0.28 N ATOM 1319 CA GLY A 103 2.399 5.888 3.732 1.00 0.25 C ATOM 1320 C GLY A 103 3.443 5.405 2.755 1.00 0.22 C ATOM 1321 O GLY A 103 3.115 5.045 1.628 1.00 0.22 O ATOM 0 H GLY A 103 3.545 5.196 5.340 1.00 0.28 H new ATOM 0 HA2 GLY A 103 1.536 5.223 3.698 1.00 0.25 H new ATOM 0 HA3 GLY A 103 2.051 6.876 3.431 1.00 0.25 H new ATOM 1325 N LEU A 104 4.705 5.409 3.187 1.00 0.22 N ATOM 1326 CA LEU A 104 5.814 4.933 2.358 1.00 0.22 C ATOM 1327 C LEU A 104 5.543 3.521 1.863 1.00 0.19 C ATOM 1328 O LEU A 104 5.906 3.162 0.747 1.00 0.21 O ATOM 1329 CB LEU A 104 7.132 4.918 3.134 1.00 0.26 C ATOM 1330 CG LEU A 104 7.505 6.202 3.872 1.00 0.31 C ATOM 1331 CD1 LEU A 104 8.858 6.045 4.528 1.00 0.36 C ATOM 1332 CD2 LEU A 104 7.508 7.387 2.940 1.00 0.34 C ATOM 0 H LEU A 104 4.986 5.738 4.111 1.00 0.22 H new ATOM 0 HA LEU A 104 5.897 5.622 1.518 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.090 4.107 3.861 1.00 0.26 H new ATOM 0 HB3 LEU A 104 7.935 4.680 2.437 1.00 0.26 H new ATOM 0 HG LEU A 104 6.754 6.385 4.640 1.00 0.31 H new ATOM 0 HD11 LEU A 104 9.117 6.965 5.052 1.00 0.36 H new ATOM 0 HD12 LEU A 104 8.824 5.219 5.239 1.00 0.36 H new ATOM 0 HD13 LEU A 104 9.610 5.837 3.766 1.00 0.36 H new ATOM 0 HD21 LEU A 104 7.777 8.286 3.495 1.00 0.34 H new ATOM 0 HD22 LEU A 104 8.233 7.222 2.143 1.00 0.34 H new ATOM 0 HD23 LEU A 104 6.516 7.512 2.507 1.00 0.34 H new ATOM 1344 N VAL A 105 4.926 2.727 2.724 1.00 0.19 N ATOM 1345 CA VAL A 105 4.588 1.349 2.414 1.00 0.19 C ATOM 1346 C VAL A 105 3.204 1.005 2.948 1.00 0.20 C ATOM 1347 O VAL A 105 2.927 1.135 4.140 1.00 0.41 O ATOM 1348 CB VAL A 105 5.644 0.393 3.014 1.00 0.26 C ATOM 1349 CG1 VAL A 105 5.030 -0.923 3.446 1.00 0.86 C ATOM 1350 CG2 VAL A 105 6.760 0.154 2.014 1.00 0.69 C ATOM 0 H VAL A 105 4.645 3.022 3.659 1.00 0.19 H new ATOM 0 HA VAL A 105 4.580 1.230 1.331 1.00 0.19 H new ATOM 0 HB VAL A 105 6.056 0.869 3.904 1.00 0.26 H new ATOM 0 HG11 VAL A 105 5.805 -1.567 3.862 1.00 0.86 H new ATOM 0 HG12 VAL A 105 4.267 -0.738 4.202 1.00 0.86 H new ATOM 0 HG13 VAL A 105 4.575 -1.413 2.585 1.00 0.86 H new ATOM 0 HG21 VAL A 105 7.498 -0.521 2.447 1.00 0.69 H new ATOM 0 HG22 VAL A 105 6.348 -0.292 1.109 1.00 0.69 H new ATOM 0 HG23 VAL A 105 7.236 1.103 1.767 1.00 0.69 H new ATOM 1360 N ASN A 106 2.333 0.598 2.051 1.00 0.22 N ATOM 1361 CA ASN A 106 1.008 0.126 2.422 1.00 0.24 C ATOM 1362 C ASN A 106 0.803 -1.271 1.870 1.00 0.23 C ATOM 1363 O ASN A 106 1.503 -1.678 0.948 1.00 0.29 O ATOM 1364 CB ASN A 106 -0.082 1.057 1.894 1.00 0.37 C ATOM 1365 CG ASN A 106 -0.078 2.421 2.561 1.00 0.51 C ATOM 1366 OD1 ASN A 106 0.304 2.564 3.723 1.00 0.91 O ATOM 1367 ND2 ASN A 106 -0.517 3.433 1.836 1.00 0.88 N ATOM 0 H ASN A 106 2.517 0.583 1.048 1.00 0.22 H new ATOM 0 HA ASN A 106 0.938 0.112 3.510 1.00 0.24 H new ATOM 0 HB2 ASN A 106 0.048 1.185 0.819 1.00 0.37 H new ATOM 0 HB3 ASN A 106 -1.055 0.589 2.044 1.00 0.37 H new ATOM 0 HD21 ASN A 106 -0.548 4.371 2.235 1.00 0.88 H new ATOM 0 HD22 ASN A 106 -0.826 3.277 0.876 1.00 0.88 H new ATOM 1374 N VAL A 107 -0.148 -2.001 2.425 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.386 -3.383 2.014 1.00 0.21 C ATOM 1376 C VAL A 107 -1.862 -3.669 1.827 1.00 0.20 C ATOM 1377 O VAL A 107 -2.707 -3.060 2.478 1.00 0.21 O ATOM 1378 CB VAL A 107 0.175 -4.393 3.034 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.689 -4.477 2.945 1.00 0.30 C ATOM 1380 CG2 VAL A 107 -0.252 -4.029 4.445 1.00 0.27 C ATOM 0 H VAL A 107 -0.770 -1.665 3.161 1.00 0.20 H new ATOM 0 HA VAL A 107 0.133 -3.501 1.063 1.00 0.21 H new ATOM 0 HB VAL A 107 -0.235 -5.373 2.790 1.00 0.26 H new ATOM 0 HG11 VAL A 107 2.057 -5.197 3.676 1.00 0.30 H new ATOM 0 HG12 VAL A 107 1.977 -4.797 1.944 1.00 0.30 H new ATOM 0 HG13 VAL A 107 2.121 -3.498 3.151 1.00 0.30 H new ATOM 0 HG21 VAL A 107 0.156 -4.756 5.147 1.00 0.27 H new ATOM 0 HG22 VAL A 107 0.121 -3.036 4.693 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.340 -4.034 4.509 1.00 0.27 H new ATOM 1390 N GLY A 108 -2.156 -4.615 0.940 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.526 -5.005 0.682 1.00 0.20 C ATOM 1392 C GLY A 108 -4.343 -3.844 0.171 1.00 0.15 C ATOM 1393 O GLY A 108 -5.380 -3.509 0.737 1.00 0.16 O ATOM 0 H GLY A 108 -1.461 -5.121 0.392 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.544 -5.814 -0.049 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -3.974 -5.392 1.597 1.00 0.20 H new ATOM 1397 N CYS A 109 -3.865 -3.228 -0.893 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.492 -2.032 -1.432 1.00 0.13 C ATOM 1399 C CYS A 109 -5.420 -2.369 -2.593 1.00 0.13 C ATOM 1400 O CYS A 109 -5.018 -3.029 -3.545 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.405 -1.061 -1.895 1.00 0.16 C ATOM 1402 SG CYS A 109 -2.284 -0.500 -0.564 1.00 0.43 S ATOM 0 H CYS A 109 -3.039 -3.537 -1.406 1.00 0.13 H new ATOM 0 HA CYS A 109 -5.094 -1.571 -0.649 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.813 -1.541 -2.675 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -3.880 -0.190 -2.346 1.00 0.16 H new ATOM 1407 N THR A 110 -6.666 -1.929 -2.492 1.00 0.16 N ATOM 1408 CA THR A 110 -7.642 -2.106 -3.559 1.00 0.19 C ATOM 1409 C THR A 110 -8.117 -0.750 -4.076 1.00 0.20 C ATOM 1410 O THR A 110 -8.534 0.102 -3.291 1.00 0.21 O ATOM 1411 CB THR A 110 -8.859 -2.923 -3.076 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.309 -2.438 -1.802 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.515 -4.400 -2.970 1.00 0.30 C ATOM 0 H THR A 110 -7.028 -1.441 -1.673 1.00 0.16 H new ATOM 0 HA THR A 110 -7.152 -2.653 -4.365 1.00 0.19 H new ATOM 0 HB THR A 110 -9.657 -2.804 -3.809 1.00 0.24 H new ATOM 0 HG1 THR A 110 -10.082 -2.963 -1.507 1.00 0.25 H new ATOM 0 HG21 THR A 110 -9.389 -4.954 -2.628 1.00 0.30 H new ATOM 0 HG22 THR A 110 -8.209 -4.773 -3.947 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.700 -4.534 -2.259 1.00 0.30 H new ATOM 1421 N PRO A 111 -8.011 -0.519 -5.395 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.462 0.725 -6.034 1.00 0.25 C ATOM 1423 C PRO A 111 -9.899 1.092 -5.674 1.00 0.28 C ATOM 1424 O PRO A 111 -10.849 0.433 -6.100 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.346 0.419 -7.527 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.292 -0.627 -7.620 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.415 -1.453 -6.369 1.00 0.32 C ATOM 0 HA PRO A 111 -7.869 1.580 -5.709 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.293 0.063 -7.933 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -8.071 1.309 -8.093 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.431 -1.242 -8.509 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.302 -0.177 -7.695 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -8.048 -2.327 -6.526 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -6.445 -1.818 -6.033 1.00 0.32 H new ATOM 1435 N ILE A 112 -10.041 2.151 -4.890 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.346 2.629 -4.453 1.00 0.36 C ATOM 1437 C ILE A 112 -11.749 3.863 -5.248 1.00 0.52 C ATOM 1438 O ILE A 112 -10.918 4.726 -5.542 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.346 2.972 -2.939 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -12.684 3.595 -2.518 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.195 3.902 -2.599 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -12.688 4.152 -1.108 1.00 0.59 C ATOM 0 H ILE A 112 -9.258 2.702 -4.539 1.00 0.29 H new ATOM 0 HA ILE A 112 -12.064 1.828 -4.627 1.00 0.36 H new ATOM 0 HB ILE A 112 -11.214 2.044 -2.384 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -12.936 4.395 -3.214 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.467 2.841 -2.602 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.214 4.130 -1.533 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.251 3.419 -2.850 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -10.293 4.826 -3.169 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -13.668 4.574 -0.886 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -12.469 3.352 -0.400 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -11.930 4.930 -1.022 1.00 0.59 H new