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 97 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 98 ASN : amide:sc= -0.0998 K(o=-0.1,f=-0.84) USER MOD Set 2.1: A 44 THR OG1 : rot -131:sc= 1.18 USER MOD Set 2.2: A 92 GLN : amide:sc= 0.0352 K(o=1.2,f=-2.4) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 31:sc= -4.52! USER MOD Single : A 42 ASN : amide:sc=-0.00362 K(o=-0.0036,f=-0.54) USER MOD Single : A 43 LYS NZ :NH3+ 172:sc= 1.18 (180deg=0.992) USER MOD Single : A 47 SER OG : rot 180:sc= -1.21 USER MOD Single : A 48 LYS NZ :NH3+ 166:sc= -0.0571 (180deg=-0.384) USER MOD Single : A 49 HIS : no HD1:sc= -0.0685 X(o=-0.068,f=-0.068) USER MOD Single : A 52 LYS NZ :NH3+ -168:sc= -0.0149 (180deg=-0.157) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 72:sc= 0.0768 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ -168:sc= 1.24 (180deg=1.18) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 ASN : amide:sc= -0.454 K(o=-0.45,f=-3.9!) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0.0574 USER MOD Single : A 95 CYS SG : rot 180:sc= 0 USER MOD Single : A 99 THR OG1 : rot 180:sc= 0 USER MOD Single : A 100 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 GLN : amide:sc= -3.5! C(o=-3.5!,f=-2.3!) USER MOD Single : A 102 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 106 ASN : amide:sc= -2.3! C(o=-2.3!,f=-5.8!) USER MOD Single : A 110 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 373 N VAL A 38 -8.937 5.998 3.928 1.00 0.59 N ATOM 374 CA VAL A 38 -8.626 5.629 2.564 1.00 0.45 C ATOM 375 C VAL A 38 -7.181 6.007 2.295 1.00 0.36 C ATOM 376 O VAL A 38 -6.625 6.833 3.005 1.00 0.41 O ATOM 377 CB VAL A 38 -9.567 6.349 1.574 1.00 0.41 C ATOM 378 CG1 VAL A 38 -9.193 6.056 0.129 1.00 0.35 C ATOM 379 CG2 VAL A 38 -10.999 5.938 1.842 1.00 0.54 C ATOM 0 HA VAL A 38 -8.767 4.557 2.427 1.00 0.45 H new ATOM 0 HB VAL A 38 -9.462 7.423 1.726 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -9.878 6.580 -0.538 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -8.174 6.394 -0.059 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -9.259 4.983 -0.054 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.661 6.448 1.142 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -11.098 4.860 1.716 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -11.271 6.210 2.862 1.00 0.54 H new ATOM 389 N TYR A 39 -6.555 5.407 1.314 1.00 0.31 N ATOM 390 CA TYR A 39 -5.162 5.711 1.055 1.00 0.28 C ATOM 391 C TYR A 39 -4.959 6.244 -0.350 1.00 0.24 C ATOM 392 O TYR A 39 -5.555 5.762 -1.311 1.00 0.28 O ATOM 393 CB TYR A 39 -4.287 4.484 1.294 1.00 0.33 C ATOM 394 CG TYR A 39 -4.325 3.976 2.720 1.00 0.34 C ATOM 395 CD1 TYR A 39 -5.274 3.046 3.122 1.00 0.75 C ATOM 396 CD2 TYR A 39 -3.409 4.426 3.664 1.00 0.53 C ATOM 397 CE1 TYR A 39 -5.310 2.577 4.420 1.00 0.78 C ATOM 398 CE2 TYR A 39 -3.439 3.960 4.966 1.00 0.57 C ATOM 399 CZ TYR A 39 -4.391 3.035 5.338 1.00 0.46 C ATOM 400 OH TYR A 39 -4.424 2.562 6.631 1.00 0.52 O ATOM 0 H TYR A 39 -6.974 4.717 0.690 1.00 0.31 H new ATOM 0 HA TYR A 39 -4.862 6.493 1.753 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -4.607 3.685 0.625 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -3.257 4.727 1.032 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -5.997 2.683 2.407 1.00 0.75 H new ATOM 0 HD2 TYR A 39 -2.662 5.151 3.376 1.00 0.53 H new ATOM 0 HE1 TYR A 39 -6.056 1.854 4.714 1.00 0.78 H new ATOM 0 HE2 TYR A 39 -2.720 4.319 5.688 1.00 0.57 H new ATOM 0 HH TYR A 39 -3.709 2.983 7.152 1.00 0.52 H new ATOM 410 N CYS A 40 -4.121 7.253 -0.447 1.00 0.22 N ATOM 411 CA CYS A 40 -3.810 7.879 -1.713 1.00 0.22 C ATOM 412 C CYS A 40 -2.373 7.591 -2.095 1.00 0.22 C ATOM 413 O CYS A 40 -1.446 8.222 -1.583 1.00 0.30 O ATOM 414 CB CYS A 40 -4.024 9.385 -1.618 1.00 0.30 C ATOM 415 SG CYS A 40 -3.769 10.255 -3.191 1.00 0.82 S ATOM 0 H CYS A 40 -3.636 7.663 0.351 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.472 7.472 -2.478 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -5.037 9.578 -1.265 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -3.343 9.794 -0.871 1.00 0.30 H new ATOM 0 HG CYS A 40 -4.091 9.472 -4.177 1.00 0.82 H new ATOM 420 N CYS A 41 -2.180 6.631 -2.979 1.00 0.18 N ATOM 421 CA CYS A 41 -0.846 6.243 -3.380 1.00 0.21 C ATOM 422 C CYS A 41 -0.539 6.851 -4.734 1.00 0.22 C ATOM 423 O CYS A 41 -1.321 6.724 -5.673 1.00 0.24 O ATOM 424 CB CYS A 41 -0.722 4.714 -3.454 1.00 0.20 C ATOM 425 SG CYS A 41 -1.231 3.797 -1.949 1.00 0.24 S ATOM 0 H CYS A 41 -2.930 6.108 -3.431 1.00 0.18 H new ATOM 0 HA CYS A 41 -0.133 6.607 -2.640 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -1.322 4.360 -4.292 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.315 4.463 -3.676 1.00 0.20 H new ATOM 430 N ASN A 42 0.595 7.533 -4.817 1.00 0.25 N ATOM 431 CA ASN A 42 1.051 8.126 -6.071 1.00 0.30 C ATOM 432 C ASN A 42 1.174 7.053 -7.149 1.00 0.26 C ATOM 433 O ASN A 42 1.095 7.336 -8.343 1.00 0.32 O ATOM 434 CB ASN A 42 2.399 8.816 -5.851 1.00 0.38 C ATOM 435 CG ASN A 42 2.986 9.402 -7.127 1.00 1.21 C ATOM 436 OD1 ASN A 42 2.261 9.851 -8.018 1.00 2.08 O ATOM 437 ND2 ASN A 42 4.303 9.398 -7.230 1.00 1.79 N ATOM 0 H ASN A 42 1.221 7.691 -4.027 1.00 0.25 H new ATOM 0 HA ASN A 42 0.322 8.865 -6.403 1.00 0.30 H new ATOM 0 HB2 ASN A 42 2.277 9.611 -5.116 1.00 0.38 H new ATOM 0 HB3 ASN A 42 3.103 8.098 -5.431 1.00 0.38 H new ATOM 0 HD21 ASN A 42 4.750 9.774 -8.066 1.00 1.79 H new ATOM 0 HD22 ASN A 42 4.873 9.019 -6.474 1.00 1.79 H new ATOM 444 N LYS A 43 1.363 5.820 -6.702 1.00 0.22 N ATOM 445 CA LYS A 43 1.451 4.672 -7.583 1.00 0.20 C ATOM 446 C LYS A 43 1.363 3.405 -6.744 1.00 0.18 C ATOM 447 O LYS A 43 2.165 3.209 -5.833 1.00 0.27 O ATOM 448 CB LYS A 43 2.780 4.715 -8.340 1.00 0.26 C ATOM 449 CG LYS A 43 2.683 4.324 -9.810 1.00 0.80 C ATOM 450 CD LYS A 43 2.523 2.823 -10.003 1.00 1.17 C ATOM 451 CE LYS A 43 3.794 2.067 -9.640 1.00 1.79 C ATOM 452 NZ LYS A 43 3.654 0.606 -9.872 1.00 2.58 N ATOM 0 H LYS A 43 1.460 5.590 -5.713 1.00 0.22 H new ATOM 0 HA LYS A 43 0.635 4.686 -8.306 1.00 0.20 H new ATOM 0 HB2 LYS A 43 3.190 5.723 -8.271 1.00 0.26 H new ATOM 0 HB3 LYS A 43 3.487 4.049 -7.846 1.00 0.26 H new ATOM 0 HG2 LYS A 43 1.836 4.838 -10.265 1.00 0.80 H new ATOM 0 HG3 LYS A 43 3.578 4.661 -10.332 1.00 0.80 H new ATOM 0 HD2 LYS A 43 1.698 2.463 -9.388 1.00 1.17 H new ATOM 0 HD3 LYS A 43 2.261 2.616 -11.041 1.00 1.17 H new ATOM 0 HE2 LYS A 43 4.626 2.450 -10.231 1.00 1.79 H new ATOM 0 HE3 LYS A 43 4.037 2.247 -8.593 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 4.577 0.144 -9.744 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 2.972 0.211 -9.194 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 3.315 0.439 -10.841 1.00 2.58 H new ATOM 466 N THR A 44 0.373 2.566 -6.988 1.00 0.15 N ATOM 467 CA THR A 44 0.360 1.279 -6.324 1.00 0.16 C ATOM 468 C THR A 44 1.315 0.322 -7.004 1.00 0.21 C ATOM 469 O THR A 44 1.523 0.383 -8.213 1.00 0.37 O ATOM 470 CB THR A 44 -1.033 0.654 -6.260 1.00 0.19 C ATOM 471 OG1 THR A 44 -1.666 0.717 -7.541 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.868 1.351 -5.202 1.00 0.21 C ATOM 0 H THR A 44 -0.408 2.744 -7.620 1.00 0.15 H new ATOM 0 HA THR A 44 0.682 1.460 -5.298 1.00 0.16 H new ATOM 0 HB THR A 44 -0.939 -0.396 -5.983 1.00 0.19 H new ATOM 0 HG1 THR A 44 -2.574 1.072 -7.440 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.859 0.898 -5.164 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.385 1.248 -4.231 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.961 2.408 -5.450 1.00 0.21 H new ATOM 480 N GLU A 45 1.896 -0.550 -6.216 1.00 0.14 N ATOM 481 CA GLU A 45 2.902 -1.466 -6.700 1.00 0.19 C ATOM 482 C GLU A 45 2.373 -2.890 -6.614 1.00 0.16 C ATOM 483 O GLU A 45 1.660 -3.240 -5.670 1.00 0.15 O ATOM 484 CB GLU A 45 4.186 -1.300 -5.884 1.00 0.27 C ATOM 485 CG GLU A 45 5.426 -1.806 -6.595 1.00 0.51 C ATOM 486 CD GLU A 45 5.653 -1.107 -7.918 1.00 0.56 C ATOM 487 OE1 GLU A 45 6.283 -0.030 -7.929 1.00 1.12 O ATOM 488 OE2 GLU A 45 5.209 -1.632 -8.960 1.00 1.07 O ATOM 0 H GLU A 45 1.686 -0.645 -5.222 1.00 0.14 H new ATOM 0 HA GLU A 45 3.133 -1.248 -7.743 1.00 0.19 H new ATOM 0 HB2 GLU A 45 4.320 -0.245 -5.643 1.00 0.27 H new ATOM 0 HB3 GLU A 45 4.077 -1.831 -4.938 1.00 0.27 H new ATOM 0 HG2 GLU A 45 6.295 -1.658 -5.954 1.00 0.51 H new ATOM 0 HG3 GLU A 45 5.333 -2.879 -6.764 1.00 0.51 H new ATOM 495 N ASP A 46 2.714 -3.697 -7.610 1.00 0.25 N ATOM 496 CA ASP A 46 2.187 -5.054 -7.722 1.00 0.27 C ATOM 497 C ASP A 46 2.764 -5.956 -6.645 1.00 0.28 C ATOM 498 O ASP A 46 3.906 -6.399 -6.749 1.00 0.34 O ATOM 499 CB ASP A 46 2.509 -5.655 -9.095 1.00 0.40 C ATOM 500 CG ASP A 46 1.990 -4.820 -10.243 1.00 1.08 C ATOM 501 OD1 ASP A 46 0.757 -4.807 -10.464 1.00 1.40 O ATOM 502 OD2 ASP A 46 2.805 -4.166 -10.927 1.00 1.77 O ATOM 0 H ASP A 46 3.357 -3.435 -8.357 1.00 0.25 H new ATOM 0 HA ASP A 46 1.106 -4.990 -7.597 1.00 0.27 H new ATOM 0 HB2 ASP A 46 3.589 -5.765 -9.193 1.00 0.40 H new ATOM 0 HB3 ASP A 46 2.080 -6.655 -9.157 1.00 0.40 H new ATOM 507 N SER A 47 1.958 -6.243 -5.628 1.00 0.28 N ATOM 508 CA SER A 47 2.381 -7.083 -4.506 1.00 0.37 C ATOM 509 C SER A 47 2.819 -8.476 -4.957 1.00 0.49 C ATOM 510 O SER A 47 3.431 -9.222 -4.192 1.00 0.68 O ATOM 511 CB SER A 47 1.242 -7.246 -3.509 1.00 0.48 C ATOM 512 OG SER A 47 0.640 -6.008 -3.213 1.00 0.92 O ATOM 0 H SER A 47 0.999 -5.904 -5.555 1.00 0.28 H new ATOM 0 HA SER A 47 3.231 -6.579 -4.046 1.00 0.37 H new ATOM 0 HB2 SER A 47 0.495 -7.928 -3.915 1.00 0.48 H new ATOM 0 HB3 SER A 47 1.620 -7.697 -2.592 1.00 0.48 H new ATOM 0 HG SER A 47 -0.089 -6.144 -2.572 1.00 0.92 H new ATOM 518 N LYS A 48 2.490 -8.837 -6.183 1.00 0.43 N ATOM 519 CA LYS A 48 2.824 -10.155 -6.686 1.00 0.54 C ATOM 520 C LYS A 48 4.298 -10.217 -7.061 1.00 0.67 C ATOM 521 O LYS A 48 4.952 -11.243 -6.880 1.00 0.90 O ATOM 522 CB LYS A 48 1.958 -10.499 -7.896 1.00 0.52 C ATOM 523 CG LYS A 48 0.486 -10.222 -7.676 1.00 0.55 C ATOM 524 CD LYS A 48 -0.126 -11.140 -6.632 1.00 1.39 C ATOM 525 CE LYS A 48 -1.585 -10.793 -6.385 1.00 2.18 C ATOM 526 NZ LYS A 48 -2.372 -10.782 -7.646 1.00 2.77 N ATOM 0 H LYS A 48 1.995 -8.240 -6.845 1.00 0.43 H new ATOM 0 HA LYS A 48 2.630 -10.885 -5.901 1.00 0.54 H new ATOM 0 HB2 LYS A 48 2.304 -9.926 -8.756 1.00 0.52 H new ATOM 0 HB3 LYS A 48 2.090 -11.553 -8.141 1.00 0.52 H new ATOM 0 HG2 LYS A 48 0.357 -9.185 -7.365 1.00 0.55 H new ATOM 0 HG3 LYS A 48 -0.048 -10.341 -8.619 1.00 0.55 H new ATOM 0 HD2 LYS A 48 -0.046 -12.176 -6.963 1.00 1.39 H new ATOM 0 HD3 LYS A 48 0.433 -11.059 -5.700 1.00 1.39 H new ATOM 0 HE2 LYS A 48 -2.018 -11.515 -5.693 1.00 2.18 H new ATOM 0 HE3 LYS A 48 -1.650 -9.815 -5.908 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 -3.387 -10.778 -7.421 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 -2.136 -9.931 -8.195 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 -2.144 -11.629 -8.205 1.00 2.77 H new ATOM 540 N HIS A 49 4.816 -9.108 -7.580 1.00 0.61 N ATOM 541 CA HIS A 49 6.195 -9.035 -8.024 1.00 0.79 C ATOM 542 C HIS A 49 6.770 -7.642 -7.799 1.00 0.60 C ATOM 543 O HIS A 49 7.077 -6.931 -8.758 1.00 0.62 O ATOM 544 CB HIS A 49 6.294 -9.380 -9.508 1.00 1.05 C ATOM 545 CG HIS A 49 6.032 -10.819 -9.829 1.00 1.41 C ATOM 546 ND1 HIS A 49 7.002 -11.794 -9.750 1.00 1.95 N ATOM 547 CD2 HIS A 49 4.901 -11.451 -10.222 1.00 1.48 C ATOM 548 CE1 HIS A 49 6.479 -12.960 -10.079 1.00 2.33 C ATOM 549 NE2 HIS A 49 5.205 -12.780 -10.370 1.00 2.03 N ATOM 0 H HIS A 49 4.291 -8.242 -7.702 1.00 0.61 H new ATOM 0 HA HIS A 49 6.768 -9.754 -7.440 1.00 0.79 H new ATOM 0 HB2 HIS A 49 5.585 -8.763 -10.060 1.00 1.05 H new ATOM 0 HB3 HIS A 49 7.290 -9.117 -9.864 1.00 1.05 H new ATOM 0 HD2 HIS A 49 3.937 -10.993 -10.388 1.00 1.48 H new ATOM 0 HE1 HIS A 49 7.005 -13.903 -10.106 1.00 2.33 H new ATOM 0 HE2 HIS A 49 4.553 -13.510 -10.658 1.00 2.03 H new ATOM 558 N LEU A 50 6.894 -7.247 -6.538 1.00 0.50 N ATOM 559 CA LEU A 50 7.521 -5.986 -6.186 1.00 0.37 C ATOM 560 C LEU A 50 8.938 -5.903 -6.734 1.00 0.36 C ATOM 561 O LEU A 50 9.614 -6.920 -6.910 1.00 0.44 O ATOM 562 CB LEU A 50 7.581 -5.827 -4.667 1.00 0.40 C ATOM 563 CG LEU A 50 6.247 -5.633 -3.948 1.00 0.45 C ATOM 564 CD1 LEU A 50 5.366 -4.657 -4.699 1.00 1.04 C ATOM 565 CD2 LEU A 50 5.549 -6.953 -3.728 1.00 1.16 C ATOM 0 H LEU A 50 6.565 -7.789 -5.739 1.00 0.50 H new ATOM 0 HA LEU A 50 6.918 -5.191 -6.624 1.00 0.37 H new ATOM 0 HB2 LEU A 50 8.068 -6.709 -4.251 1.00 0.40 H new ATOM 0 HB3 LEU A 50 8.219 -4.973 -4.438 1.00 0.40 H new ATOM 0 HG LEU A 50 6.452 -5.206 -2.966 1.00 0.45 H new ATOM 0 HD11 LEU A 50 4.422 -4.536 -4.167 1.00 1.04 H new ATOM 0 HD12 LEU A 50 5.869 -3.693 -4.770 1.00 1.04 H new ATOM 0 HD13 LEU A 50 5.171 -5.039 -5.701 1.00 1.04 H new ATOM 0 HD21 LEU A 50 4.603 -6.783 -3.214 1.00 1.16 H new ATOM 0 HD22 LEU A 50 5.359 -7.429 -4.690 1.00 1.16 H new ATOM 0 HD23 LEU A 50 6.180 -7.602 -3.120 1.00 1.16 H new ATOM 577 N ASP A 51 9.379 -4.685 -7.005 1.00 0.36 N ATOM 578 CA ASP A 51 10.760 -4.446 -7.386 1.00 0.44 C ATOM 579 C ASP A 51 11.653 -4.655 -6.180 1.00 0.37 C ATOM 580 O ASP A 51 11.188 -4.530 -5.047 1.00 0.35 O ATOM 581 CB ASP A 51 10.949 -3.026 -7.929 1.00 0.59 C ATOM 582 CG ASP A 51 10.203 -2.792 -9.224 1.00 1.01 C ATOM 583 OD1 ASP A 51 10.743 -3.130 -10.297 1.00 1.28 O ATOM 584 OD2 ASP A 51 9.071 -2.270 -9.173 1.00 1.81 O ATOM 0 H ASP A 51 8.799 -3.847 -6.968 1.00 0.36 H new ATOM 0 HA ASP A 51 11.027 -5.147 -8.176 1.00 0.44 H new ATOM 0 HB2 ASP A 51 10.608 -2.308 -7.183 1.00 0.59 H new ATOM 0 HB3 ASP A 51 12.011 -2.841 -8.088 1.00 0.59 H new ATOM 589 N LYS A 52 12.923 -4.952 -6.400 1.00 0.38 N ATOM 590 CA LYS A 52 13.824 -5.245 -5.292 1.00 0.36 C ATOM 591 C LYS A 52 13.921 -4.064 -4.342 1.00 0.30 C ATOM 592 O LYS A 52 14.068 -4.240 -3.134 1.00 0.30 O ATOM 593 CB LYS A 52 15.211 -5.619 -5.798 1.00 0.47 C ATOM 594 CG LYS A 52 15.239 -6.896 -6.626 1.00 1.21 C ATOM 595 CD LYS A 52 14.775 -8.103 -5.822 1.00 2.20 C ATOM 596 CE LYS A 52 15.703 -8.398 -4.652 1.00 2.80 C ATOM 597 NZ LYS A 52 17.070 -8.765 -5.106 1.00 3.23 N ATOM 0 H LYS A 52 13.352 -4.997 -7.324 1.00 0.38 H new ATOM 0 HA LYS A 52 13.410 -6.096 -4.750 1.00 0.36 H new ATOM 0 HB2 LYS A 52 15.602 -4.798 -6.400 1.00 0.47 H new ATOM 0 HB3 LYS A 52 15.880 -5.735 -4.945 1.00 0.47 H new ATOM 0 HG2 LYS A 52 14.601 -6.775 -7.501 1.00 1.21 H new ATOM 0 HG3 LYS A 52 16.251 -7.070 -6.991 1.00 1.21 H new ATOM 0 HD2 LYS A 52 13.766 -7.925 -5.449 1.00 2.20 H new ATOM 0 HD3 LYS A 52 14.724 -8.975 -6.474 1.00 2.20 H new ATOM 0 HE2 LYS A 52 15.759 -7.524 -4.004 1.00 2.80 H new ATOM 0 HE3 LYS A 52 15.288 -9.211 -4.056 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 17.609 -9.152 -4.305 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 17.006 -9.480 -5.858 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 17.553 -7.920 -5.472 1.00 3.23 H new ATOM 611 N GLY A 53 13.827 -2.863 -4.892 1.00 0.34 N ATOM 612 CA GLY A 53 13.848 -1.668 -4.074 1.00 0.31 C ATOM 613 C GLY A 53 12.683 -1.627 -3.108 1.00 0.27 C ATOM 614 O GLY A 53 12.821 -1.148 -1.985 1.00 0.25 O ATOM 0 H GLY A 53 13.736 -2.694 -5.894 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.784 -1.625 -3.517 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.819 -0.788 -4.716 1.00 0.31 H new ATOM 618 N THR A 54 11.544 -2.154 -3.535 1.00 0.27 N ATOM 619 CA THR A 54 10.352 -2.172 -2.704 1.00 0.25 C ATOM 620 C THR A 54 10.364 -3.382 -1.784 1.00 0.20 C ATOM 621 O THR A 54 10.047 -3.269 -0.599 1.00 0.17 O ATOM 622 CB THR A 54 9.067 -2.179 -3.555 1.00 0.29 C ATOM 623 OG1 THR A 54 9.120 -1.126 -4.528 1.00 0.36 O ATOM 624 CG2 THR A 54 7.832 -2.001 -2.678 1.00 0.25 C ATOM 0 H THR A 54 11.422 -2.576 -4.456 1.00 0.27 H new ATOM 0 HA THR A 54 10.358 -1.262 -2.105 1.00 0.25 H new ATOM 0 HB THR A 54 8.998 -3.142 -4.061 1.00 0.29 H new ATOM 0 HG1 THR A 54 8.301 -1.137 -5.067 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.938 -2.009 -3.302 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.778 -2.816 -1.956 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.896 -1.050 -2.148 1.00 0.25 H new ATOM 632 N THR A 55 10.745 -4.533 -2.332 1.00 0.22 N ATOM 633 CA THR A 55 10.934 -5.736 -1.538 1.00 0.21 C ATOM 634 C THR A 55 11.874 -5.443 -0.374 1.00 0.19 C ATOM 635 O THR A 55 11.710 -5.968 0.727 1.00 0.19 O ATOM 636 CB THR A 55 11.509 -6.881 -2.396 1.00 0.26 C ATOM 637 OG1 THR A 55 10.592 -7.210 -3.449 1.00 0.30 O ATOM 638 CG2 THR A 55 11.790 -8.115 -1.554 1.00 0.29 C ATOM 0 H THR A 55 10.929 -4.654 -3.328 1.00 0.22 H new ATOM 0 HA THR A 55 9.963 -6.049 -1.155 1.00 0.21 H new ATOM 0 HB THR A 55 12.452 -6.541 -2.825 1.00 0.26 H new ATOM 0 HG1 THR A 55 10.588 -6.492 -4.116 1.00 0.30 H new ATOM 0 HG21 THR A 55 12.194 -8.904 -2.188 1.00 0.29 H new ATOM 0 HG22 THR A 55 12.513 -7.868 -0.777 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.864 -8.459 -1.093 1.00 0.29 H new ATOM 646 N ALA A 56 12.847 -4.579 -0.635 1.00 0.19 N ATOM 647 CA ALA A 56 13.780 -4.132 0.383 1.00 0.20 C ATOM 648 C ALA A 56 13.054 -3.514 1.574 1.00 0.18 C ATOM 649 O ALA A 56 13.232 -3.961 2.702 1.00 0.20 O ATOM 650 CB ALA A 56 14.762 -3.140 -0.212 1.00 0.23 C ATOM 0 H ALA A 56 13.009 -4.172 -1.556 1.00 0.19 H new ATOM 0 HA ALA A 56 14.327 -5.002 0.746 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.458 -2.810 0.559 1.00 0.23 H new ATOM 0 HB2 ALA A 56 15.316 -3.617 -1.021 1.00 0.23 H new ATOM 0 HB3 ALA A 56 14.219 -2.280 -0.602 1.00 0.23 H new ATOM 656 N LEU A 57 12.218 -2.503 1.317 1.00 0.16 N ATOM 657 CA LEU A 57 11.504 -1.810 2.398 1.00 0.15 C ATOM 658 C LEU A 57 10.652 -2.790 3.169 1.00 0.14 C ATOM 659 O LEU A 57 10.618 -2.779 4.397 1.00 0.16 O ATOM 660 CB LEU A 57 10.582 -0.705 1.877 1.00 0.18 C ATOM 661 CG LEU A 57 11.226 0.442 1.100 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.741 0.433 1.231 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.806 0.363 -0.353 1.00 0.24 C ATOM 0 H LEU A 57 12.019 -2.148 0.382 1.00 0.16 H new ATOM 0 HA LEU A 57 12.268 -1.362 3.033 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.832 -1.167 1.235 1.00 0.18 H new ATOM 0 HB3 LEU A 57 10.053 -0.279 2.729 1.00 0.18 H new ATOM 0 HG LEU A 57 10.880 1.384 1.525 1.00 0.22 H new ATOM 0 HD11 LEU A 57 13.160 1.264 0.664 1.00 0.23 H new ATOM 0 HD12 LEU A 57 13.016 0.535 2.281 1.00 0.23 H new ATOM 0 HD13 LEU A 57 13.134 -0.506 0.842 1.00 0.23 H new ATOM 0 HD21 LEU A 57 11.264 1.181 -0.909 1.00 0.24 H new ATOM 0 HD22 LEU A 57 11.130 -0.589 -0.774 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.721 0.440 -0.423 1.00 0.24 H new ATOM 675 N LEU A 58 9.956 -3.632 2.428 1.00 0.12 N ATOM 676 CA LEU A 58 9.102 -4.642 3.022 1.00 0.13 C ATOM 677 C LEU A 58 9.922 -5.569 3.897 1.00 0.15 C ATOM 678 O LEU A 58 9.518 -5.909 5.004 1.00 0.18 O ATOM 679 CB LEU A 58 8.402 -5.434 1.929 1.00 0.15 C ATOM 680 CG LEU A 58 7.688 -4.582 0.875 1.00 0.15 C ATOM 681 CD1 LEU A 58 7.102 -5.467 -0.201 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.596 -3.739 1.513 1.00 0.18 C ATOM 0 H LEU A 58 9.966 -3.636 1.408 1.00 0.12 H new ATOM 0 HA LEU A 58 8.350 -4.153 3.641 1.00 0.13 H new ATOM 0 HB2 LEU A 58 9.137 -6.064 1.429 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.674 -6.100 2.392 1.00 0.15 H new ATOM 0 HG LEU A 58 8.419 -3.912 0.423 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.597 -4.850 -0.944 1.00 0.17 H new ATOM 0 HD12 LEU A 58 7.900 -6.033 -0.681 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.386 -6.157 0.245 1.00 0.17 H new ATOM 0 HD21 LEU A 58 6.102 -3.142 0.746 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.865 -4.391 1.991 1.00 0.18 H new ATOM 0 HD23 LEU A 58 7.036 -3.078 2.260 1.00 0.18 H new ATOM 694 N GLY A 59 11.083 -5.965 3.392 1.00 0.16 N ATOM 695 CA GLY A 59 11.995 -6.762 4.177 1.00 0.21 C ATOM 696 C GLY A 59 12.455 -6.038 5.432 1.00 0.22 C ATOM 697 O GLY A 59 12.593 -6.647 6.493 1.00 0.26 O ATOM 0 H GLY A 59 11.407 -5.746 2.450 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.510 -7.697 4.456 1.00 0.21 H new ATOM 0 HA3 GLY A 59 12.863 -7.022 3.571 1.00 0.21 H new ATOM 701 N LEU A 60 12.675 -4.729 5.310 1.00 0.20 N ATOM 702 CA LEU A 60 13.085 -3.897 6.444 1.00 0.23 C ATOM 703 C LEU A 60 12.009 -3.904 7.515 1.00 0.22 C ATOM 704 O LEU A 60 12.286 -3.973 8.712 1.00 0.31 O ATOM 705 CB LEU A 60 13.326 -2.446 6.003 1.00 0.24 C ATOM 706 CG LEU A 60 14.300 -2.254 4.841 1.00 0.28 C ATOM 707 CD1 LEU A 60 14.698 -0.795 4.714 1.00 0.34 C ATOM 708 CD2 LEU A 60 15.523 -3.138 5.021 1.00 0.34 C ATOM 0 H LEU A 60 12.576 -4.219 4.433 1.00 0.20 H new ATOM 0 HA LEU A 60 14.012 -4.312 6.840 1.00 0.23 H new ATOM 0 HB2 LEU A 60 12.368 -2.007 5.725 1.00 0.24 H new ATOM 0 HB3 LEU A 60 13.697 -1.883 6.860 1.00 0.24 H new ATOM 0 HG LEU A 60 13.801 -2.549 3.918 1.00 0.28 H new ATOM 0 HD11 LEU A 60 15.392 -0.678 3.881 1.00 0.34 H new ATOM 0 HD12 LEU A 60 13.810 -0.190 4.534 1.00 0.34 H new ATOM 0 HD13 LEU A 60 15.179 -0.468 5.636 1.00 0.34 H new ATOM 0 HD21 LEU A 60 16.206 -2.989 4.185 1.00 0.34 H new ATOM 0 HD22 LEU A 60 16.027 -2.877 5.952 1.00 0.34 H new ATOM 0 HD23 LEU A 60 15.215 -4.183 5.056 1.00 0.34 H new ATOM 720 N LEU A 61 10.782 -3.831 7.056 1.00 0.19 N ATOM 721 CA LEU A 61 9.625 -3.744 7.935 1.00 0.23 C ATOM 722 C LEU A 61 9.074 -5.129 8.264 1.00 0.27 C ATOM 723 O LEU A 61 8.035 -5.256 8.913 1.00 0.36 O ATOM 724 CB LEU A 61 8.567 -2.874 7.266 1.00 0.24 C ATOM 725 CG LEU A 61 9.053 -1.466 6.917 1.00 0.22 C ATOM 726 CD1 LEU A 61 8.265 -0.896 5.756 1.00 0.26 C ATOM 727 CD2 LEU A 61 8.948 -0.553 8.127 1.00 0.27 C ATOM 0 H LEU A 61 10.551 -3.830 6.063 1.00 0.19 H new ATOM 0 HA LEU A 61 9.922 -3.291 8.881 1.00 0.23 H new ATOM 0 HB2 LEU A 61 8.228 -3.367 6.355 1.00 0.24 H new ATOM 0 HB3 LEU A 61 7.703 -2.796 7.927 1.00 0.24 H new ATOM 0 HG LEU A 61 10.100 -1.532 6.619 1.00 0.22 H new ATOM 0 HD11 LEU A 61 8.629 0.106 5.526 1.00 0.26 H new ATOM 0 HD12 LEU A 61 8.389 -1.536 4.883 1.00 0.26 H new ATOM 0 HD13 LEU A 61 7.209 -0.846 6.022 1.00 0.26 H new ATOM 0 HD21 LEU A 61 9.298 0.445 7.861 1.00 0.27 H new ATOM 0 HD22 LEU A 61 7.909 -0.499 8.453 1.00 0.27 H new ATOM 0 HD23 LEU A 61 9.562 -0.949 8.936 1.00 0.27 H new ATOM 739 N ASN A 62 9.779 -6.157 7.797 1.00 0.24 N ATOM 740 CA ASN A 62 9.469 -7.554 8.118 1.00 0.30 C ATOM 741 C ASN A 62 8.114 -7.967 7.554 1.00 0.28 C ATOM 742 O ASN A 62 7.398 -8.779 8.147 1.00 0.34 O ATOM 743 CB ASN A 62 9.503 -7.797 9.630 1.00 0.41 C ATOM 744 CG ASN A 62 10.896 -7.670 10.219 1.00 1.11 C ATOM 745 OD1 ASN A 62 11.663 -8.632 10.244 1.00 1.89 O ATOM 746 ND2 ASN A 62 11.228 -6.490 10.717 1.00 1.87 N ATOM 0 H ASN A 62 10.586 -6.047 7.182 1.00 0.24 H new ATOM 0 HA ASN A 62 10.238 -8.168 7.650 1.00 0.30 H new ATOM 0 HB2 ASN A 62 8.840 -7.085 10.122 1.00 0.41 H new ATOM 0 HB3 ASN A 62 9.114 -8.793 9.841 1.00 0.41 H new ATOM 0 HD21 ASN A 62 12.146 -6.355 11.140 1.00 1.87 H new ATOM 0 HD22 ASN A 62 10.566 -5.715 10.678 1.00 1.87 H new ATOM 753 N ILE A 63 7.773 -7.409 6.408 1.00 0.23 N ATOM 754 CA ILE A 63 6.531 -7.729 5.735 1.00 0.24 C ATOM 755 C ILE A 63 6.731 -8.896 4.787 1.00 0.24 C ATOM 756 O ILE A 63 7.792 -9.043 4.179 1.00 0.23 O ATOM 757 CB ILE A 63 6.015 -6.511 4.956 1.00 0.22 C ATOM 758 CG1 ILE A 63 5.858 -5.340 5.917 1.00 0.24 C ATOM 759 CG2 ILE A 63 4.693 -6.820 4.263 1.00 0.26 C ATOM 760 CD1 ILE A 63 5.820 -4.010 5.224 1.00 0.22 C ATOM 0 H ILE A 63 8.348 -6.723 5.919 1.00 0.23 H new ATOM 0 HA ILE A 63 5.794 -8.005 6.489 1.00 0.24 H new ATOM 0 HB ILE A 63 6.735 -6.253 4.180 1.00 0.22 H new ATOM 0 HG12 ILE A 63 4.941 -5.470 6.491 1.00 0.24 H new ATOM 0 HG13 ILE A 63 6.684 -5.349 6.629 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.352 -5.939 3.719 1.00 0.26 H new ATOM 0 HG22 ILE A 63 4.832 -7.645 3.565 1.00 0.26 H new ATOM 0 HG23 ILE A 63 3.948 -7.097 5.008 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.707 -3.217 5.964 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.748 -3.861 4.672 1.00 0.22 H new ATOM 0 HD13 ILE A 63 4.978 -3.984 4.532 1.00 0.22 H new ATOM 772 N LYS A 64 5.718 -9.733 4.685 1.00 0.29 N ATOM 773 CA LYS A 64 5.771 -10.890 3.821 1.00 0.31 C ATOM 774 C LYS A 64 5.157 -10.557 2.468 1.00 0.29 C ATOM 775 O LYS A 64 3.975 -10.227 2.370 1.00 0.31 O ATOM 776 CB LYS A 64 5.039 -12.069 4.469 1.00 0.41 C ATOM 777 CG LYS A 64 5.702 -12.597 5.734 1.00 0.87 C ATOM 778 CD LYS A 64 5.582 -11.633 6.906 1.00 0.85 C ATOM 779 CE LYS A 64 6.325 -12.145 8.130 1.00 1.65 C ATOM 780 NZ LYS A 64 6.339 -11.145 9.227 1.00 2.22 N ATOM 0 H LYS A 64 4.841 -9.630 5.196 1.00 0.29 H new ATOM 0 HA LYS A 64 6.813 -11.173 3.671 1.00 0.31 H new ATOM 0 HB2 LYS A 64 4.020 -11.763 4.707 1.00 0.41 H new ATOM 0 HB3 LYS A 64 4.967 -12.880 3.744 1.00 0.41 H new ATOM 0 HG2 LYS A 64 5.250 -13.551 6.006 1.00 0.87 H new ATOM 0 HG3 LYS A 64 6.756 -12.790 5.534 1.00 0.87 H new ATOM 0 HD2 LYS A 64 5.979 -10.659 6.619 1.00 0.85 H new ATOM 0 HD3 LYS A 64 4.530 -11.488 7.152 1.00 0.85 H new ATOM 0 HE2 LYS A 64 5.855 -13.064 8.482 1.00 1.65 H new ATOM 0 HE3 LYS A 64 7.349 -12.396 7.854 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 7.017 -11.441 9.958 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 6.620 -10.218 8.848 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 5.389 -11.075 9.645 1.00 2.22 H new ATOM 794 N ILE A 65 5.973 -10.656 1.433 1.00 0.26 N ATOM 795 CA ILE A 65 5.561 -10.330 0.077 1.00 0.25 C ATOM 796 C ILE A 65 4.541 -11.351 -0.430 1.00 0.29 C ATOM 797 O ILE A 65 3.600 -11.007 -1.148 1.00 0.27 O ATOM 798 CB ILE A 65 6.778 -10.270 -0.891 1.00 0.25 C ATOM 799 CG1 ILE A 65 7.644 -9.028 -0.637 1.00 0.24 C ATOM 800 CG2 ILE A 65 6.316 -10.263 -2.335 1.00 0.28 C ATOM 801 CD1 ILE A 65 8.297 -8.968 0.732 1.00 0.24 C ATOM 0 H ILE A 65 6.942 -10.965 1.508 1.00 0.26 H new ATOM 0 HA ILE A 65 5.100 -9.343 0.101 1.00 0.25 H new ATOM 0 HB ILE A 65 7.378 -11.160 -0.702 1.00 0.25 H new ATOM 0 HG12 ILE A 65 8.424 -8.987 -1.397 1.00 0.24 H new ATOM 0 HG13 ILE A 65 7.025 -8.140 -0.767 1.00 0.24 H new ATOM 0 HG21 ILE A 65 7.183 -10.221 -2.994 1.00 0.28 H new ATOM 0 HG22 ILE A 65 5.748 -11.171 -2.540 1.00 0.28 H new ATOM 0 HG23 ILE A 65 5.684 -9.392 -2.511 1.00 0.28 H new ATOM 0 HD11 ILE A 65 8.887 -8.055 0.814 1.00 0.24 H new ATOM 0 HD12 ILE A 65 7.527 -8.973 1.503 1.00 0.24 H new ATOM 0 HD13 ILE A 65 8.947 -9.833 0.863 1.00 0.24 H new ATOM 813 N GLY A 66 4.721 -12.602 -0.031 1.00 0.38 N ATOM 814 CA GLY A 66 3.799 -13.650 -0.426 1.00 0.46 C ATOM 815 C GLY A 66 2.505 -13.609 0.364 1.00 0.49 C ATOM 816 O GLY A 66 1.520 -14.250 -0.004 1.00 0.57 O ATOM 0 H GLY A 66 5.492 -12.912 0.561 1.00 0.38 H new ATOM 0 HA2 GLY A 66 3.576 -13.553 -1.489 1.00 0.46 H new ATOM 0 HA3 GLY A 66 4.275 -14.621 -0.288 1.00 0.46 H new ATOM 820 N ASP A 67 2.506 -12.857 1.456 1.00 0.47 N ATOM 821 CA ASP A 67 1.315 -12.702 2.284 1.00 0.52 C ATOM 822 C ASP A 67 0.460 -11.546 1.780 1.00 0.45 C ATOM 823 O ASP A 67 -0.736 -11.470 2.065 1.00 0.53 O ATOM 824 CB ASP A 67 1.717 -12.462 3.741 1.00 0.64 C ATOM 825 CG ASP A 67 0.530 -12.250 4.657 1.00 0.75 C ATOM 826 OD1 ASP A 67 -0.184 -13.234 4.948 1.00 0.86 O ATOM 827 OD2 ASP A 67 0.297 -11.098 5.084 1.00 0.85 O ATOM 0 H ASP A 67 3.321 -12.343 1.791 1.00 0.47 H new ATOM 0 HA ASP A 67 0.728 -13.619 2.223 1.00 0.52 H new ATOM 0 HB2 ASP A 67 2.296 -13.314 4.097 1.00 0.64 H new ATOM 0 HB3 ASP A 67 2.369 -11.590 3.793 1.00 0.64 H new ATOM 832 N LEU A 68 1.084 -10.663 1.008 1.00 0.36 N ATOM 833 CA LEU A 68 0.424 -9.470 0.486 1.00 0.32 C ATOM 834 C LEU A 68 -0.839 -9.818 -0.294 1.00 0.35 C ATOM 835 O LEU A 68 -0.896 -10.808 -1.026 1.00 0.46 O ATOM 836 CB LEU A 68 1.391 -8.683 -0.390 1.00 0.26 C ATOM 837 CG LEU A 68 2.601 -8.120 0.353 1.00 0.26 C ATOM 838 CD1 LEU A 68 3.531 -7.387 -0.598 1.00 0.27 C ATOM 839 CD2 LEU A 68 2.140 -7.199 1.468 1.00 0.35 C ATOM 0 H LEU A 68 2.060 -10.753 0.726 1.00 0.36 H new ATOM 0 HA LEU A 68 0.123 -8.855 1.334 1.00 0.32 H new ATOM 0 HB2 LEU A 68 1.742 -9.330 -1.194 1.00 0.26 H new ATOM 0 HB3 LEU A 68 0.851 -7.859 -0.857 1.00 0.26 H new ATOM 0 HG LEU A 68 3.158 -8.950 0.788 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.384 -6.996 -0.043 1.00 0.27 H new ATOM 0 HD12 LEU A 68 3.882 -8.076 -1.366 1.00 0.27 H new ATOM 0 HD13 LEU A 68 2.995 -6.562 -1.068 1.00 0.27 H new ATOM 0 HD21 LEU A 68 3.008 -6.801 1.994 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.563 -6.376 1.045 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.517 -7.757 2.167 1.00 0.35 H new ATOM 851 N LYS A 69 -1.847 -8.971 -0.125 1.00 0.33 N ATOM 852 CA LYS A 69 -3.187 -9.253 -0.624 1.00 0.40 C ATOM 853 C LYS A 69 -3.384 -8.784 -2.065 1.00 0.35 C ATOM 854 O LYS A 69 -3.568 -9.603 -2.960 1.00 0.62 O ATOM 855 CB LYS A 69 -4.247 -8.626 0.292 1.00 0.48 C ATOM 856 CG LYS A 69 -4.460 -9.379 1.604 1.00 0.69 C ATOM 857 CD LYS A 69 -3.245 -9.304 2.518 1.00 1.45 C ATOM 858 CE LYS A 69 -3.368 -10.255 3.700 1.00 1.54 C ATOM 859 NZ LYS A 69 -4.477 -9.879 4.617 1.00 2.01 N ATOM 0 H LYS A 69 -1.760 -8.077 0.358 1.00 0.33 H new ATOM 0 HA LYS A 69 -3.306 -10.336 -0.619 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -3.956 -7.600 0.517 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -5.194 -8.578 -0.245 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -5.326 -8.966 2.121 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -4.685 -10.423 1.388 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -2.347 -9.545 1.949 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -3.127 -8.284 2.883 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -3.532 -11.268 3.332 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -2.429 -10.265 4.254 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -4.520 -10.556 5.405 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -4.310 -8.923 4.990 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -5.378 -9.895 4.097 1.00 2.01 H new ATOM 873 N ASP A 70 -3.359 -7.475 -2.291 1.00 0.22 N ATOM 874 CA ASP A 70 -3.591 -6.943 -3.632 1.00 0.18 C ATOM 875 C ASP A 70 -2.428 -6.070 -4.086 1.00 0.15 C ATOM 876 O ASP A 70 -1.522 -6.545 -4.766 1.00 0.21 O ATOM 877 CB ASP A 70 -4.898 -6.148 -3.689 1.00 0.23 C ATOM 878 CG ASP A 70 -5.830 -6.640 -4.783 1.00 0.69 C ATOM 879 OD1 ASP A 70 -5.531 -6.414 -5.977 1.00 1.09 O ATOM 880 OD2 ASP A 70 -6.863 -7.264 -4.455 1.00 1.07 O ATOM 0 H ASP A 70 -3.183 -6.770 -1.575 1.00 0.22 H new ATOM 0 HA ASP A 70 -3.671 -7.792 -4.311 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -5.404 -6.218 -2.726 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -4.672 -5.095 -3.855 1.00 0.23 H new ATOM 885 N LEU A 71 -2.444 -4.796 -3.706 1.00 0.14 N ATOM 886 CA LEU A 71 -1.354 -3.885 -4.047 1.00 0.13 C ATOM 887 C LEU A 71 -0.632 -3.377 -2.814 1.00 0.13 C ATOM 888 O LEU A 71 -1.105 -3.532 -1.685 1.00 0.15 O ATOM 889 CB LEU A 71 -1.848 -2.660 -4.814 1.00 0.12 C ATOM 890 CG LEU A 71 -2.301 -2.875 -6.253 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.474 -3.955 -6.931 1.00 0.15 C ATOM 892 CD2 LEU A 71 -3.789 -3.189 -6.304 1.00 0.12 C ATOM 0 H LEU A 71 -3.196 -4.371 -3.164 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.677 -4.471 -4.668 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.680 -2.227 -4.259 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -1.048 -1.919 -4.819 1.00 0.12 H new ATOM 0 HG LEU A 71 -2.138 -1.950 -6.807 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -1.819 -4.087 -7.956 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.425 -3.660 -6.936 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.584 -4.893 -6.387 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -4.094 -3.339 -7.340 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -3.990 -4.095 -5.732 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.351 -2.358 -5.877 1.00 0.12 H new ATOM 904 N VAL A 72 0.516 -2.771 -3.061 1.00 0.14 N ATOM 905 CA VAL A 72 1.240 -2.010 -2.054 1.00 0.14 C ATOM 906 C VAL A 72 1.355 -0.577 -2.568 1.00 0.14 C ATOM 907 O VAL A 72 1.086 -0.334 -3.738 1.00 0.16 O ATOM 908 CB VAL A 72 2.646 -2.626 -1.722 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.832 -3.977 -2.400 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.804 -1.689 -2.070 1.00 0.21 C ATOM 0 H VAL A 72 0.976 -2.792 -3.971 1.00 0.14 H new ATOM 0 HA VAL A 72 0.694 -2.037 -1.111 1.00 0.14 H new ATOM 0 HB VAL A 72 2.666 -2.770 -0.642 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.815 -4.377 -2.151 1.00 0.25 H new ATOM 0 HG12 VAL A 72 2.061 -4.666 -2.055 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.753 -3.856 -3.480 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.749 -2.170 -1.818 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.783 -1.466 -3.137 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.706 -0.763 -1.503 1.00 0.21 H new ATOM 920 N GLY A 73 1.702 0.373 -1.724 1.00 0.15 N ATOM 921 CA GLY A 73 1.816 1.738 -2.190 1.00 0.18 C ATOM 922 C GLY A 73 3.035 2.434 -1.638 1.00 0.22 C ATOM 923 O GLY A 73 3.315 2.339 -0.445 1.00 0.37 O ATOM 0 H GLY A 73 1.906 0.231 -0.735 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.859 1.745 -3.279 1.00 0.18 H new ATOM 0 HA3 GLY A 73 0.923 2.293 -1.903 1.00 0.18 H new ATOM 927 N LEU A 74 3.771 3.124 -2.500 1.00 0.15 N ATOM 928 CA LEU A 74 4.929 3.883 -2.050 1.00 0.15 C ATOM 929 C LEU A 74 4.535 5.334 -1.806 1.00 0.14 C ATOM 930 O LEU A 74 3.794 5.927 -2.595 1.00 0.16 O ATOM 931 CB LEU A 74 6.137 3.752 -3.023 1.00 0.20 C ATOM 932 CG LEU A 74 6.090 4.472 -4.395 1.00 0.22 C ATOM 933 CD1 LEU A 74 4.790 4.221 -5.133 1.00 0.24 C ATOM 934 CD2 LEU A 74 6.357 5.965 -4.258 1.00 0.29 C ATOM 0 H LEU A 74 3.590 3.174 -3.503 1.00 0.15 H new ATOM 0 HA LEU A 74 5.269 3.459 -1.105 1.00 0.15 H new ATOM 0 HB2 LEU A 74 7.022 4.109 -2.496 1.00 0.20 H new ATOM 0 HB3 LEU A 74 6.288 2.690 -3.216 1.00 0.20 H new ATOM 0 HG LEU A 74 6.892 4.041 -4.995 1.00 0.22 H new ATOM 0 HD11 LEU A 74 4.806 4.747 -6.088 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.672 3.152 -5.309 1.00 0.24 H new ATOM 0 HD13 LEU A 74 3.955 4.584 -4.533 1.00 0.24 H new ATOM 0 HD21 LEU A 74 6.315 6.434 -5.241 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.602 6.412 -3.611 1.00 0.29 H new ATOM 0 HD23 LEU A 74 7.345 6.120 -3.824 1.00 0.29 H new ATOM 946 N ASN A 75 5.009 5.876 -0.683 1.00 0.18 N ATOM 947 CA ASN A 75 4.699 7.244 -0.260 1.00 0.20 C ATOM 948 C ASN A 75 3.205 7.519 -0.384 1.00 0.22 C ATOM 949 O ASN A 75 2.775 8.492 -1.006 1.00 0.28 O ATOM 950 CB ASN A 75 5.504 8.274 -1.059 1.00 0.25 C ATOM 951 CG ASN A 75 7.003 8.079 -0.923 1.00 0.91 C ATOM 952 OD1 ASN A 75 7.629 7.408 -1.741 1.00 1.85 O ATOM 953 ND2 ASN A 75 7.590 8.651 0.116 1.00 0.92 N ATOM 0 H ASN A 75 5.621 5.377 -0.038 1.00 0.18 H new ATOM 0 HA ASN A 75 4.985 7.339 0.788 1.00 0.20 H new ATOM 0 HB2 ASN A 75 5.227 8.208 -2.111 1.00 0.25 H new ATOM 0 HB3 ASN A 75 5.240 9.276 -0.722 1.00 0.25 H new ATOM 0 HD21 ASN A 75 8.594 8.542 0.258 1.00 0.92 H new ATOM 0 HD22 ASN A 75 7.038 9.201 0.775 1.00 0.92 H new ATOM 960 N CYS A 76 2.423 6.645 0.219 1.00 0.24 N ATOM 961 CA CYS A 76 0.981 6.706 0.134 1.00 0.28 C ATOM 962 C CYS A 76 0.427 7.501 1.306 1.00 0.33 C ATOM 963 O CYS A 76 0.876 7.351 2.443 1.00 0.39 O ATOM 964 CB CYS A 76 0.416 5.290 0.121 1.00 0.33 C ATOM 965 SG CYS A 76 -1.307 5.165 -0.445 1.00 1.12 S ATOM 0 H CYS A 76 2.773 5.871 0.783 1.00 0.24 H new ATOM 0 HA CYS A 76 0.686 7.209 -0.787 1.00 0.28 H new ATOM 0 HB2 CYS A 76 1.041 4.670 -0.521 1.00 0.33 H new ATOM 0 HB3 CYS A 76 0.484 4.877 1.127 1.00 0.33 H new ATOM 970 N SER A 77 -0.537 8.349 1.021 1.00 0.35 N ATOM 971 CA SER A 77 -1.062 9.271 2.015 1.00 0.39 C ATOM 972 C SER A 77 -2.381 8.756 2.594 1.00 0.38 C ATOM 973 O SER A 77 -3.310 8.447 1.848 1.00 0.37 O ATOM 974 CB SER A 77 -1.263 10.652 1.388 1.00 0.43 C ATOM 975 OG SER A 77 -1.541 11.631 2.376 1.00 1.26 O ATOM 0 H SER A 77 -0.978 8.422 0.104 1.00 0.35 H new ATOM 0 HA SER A 77 -0.342 9.349 2.829 1.00 0.39 H new ATOM 0 HB2 SER A 77 -0.368 10.936 0.833 1.00 0.43 H new ATOM 0 HB3 SER A 77 -2.083 10.612 0.671 1.00 0.43 H new ATOM 0 HG SER A 77 -1.663 12.503 1.947 1.00 1.26 H new ATOM 981 N PRO A 78 -2.476 8.637 3.931 1.00 0.44 N ATOM 982 CA PRO A 78 -3.705 8.212 4.603 1.00 0.46 C ATOM 983 C PRO A 78 -4.753 9.320 4.663 1.00 0.47 C ATOM 984 O PRO A 78 -4.509 10.403 5.198 1.00 0.54 O ATOM 985 CB PRO A 78 -3.249 7.835 6.022 1.00 0.56 C ATOM 986 CG PRO A 78 -1.756 7.957 6.027 1.00 0.61 C ATOM 987 CD PRO A 78 -1.398 8.879 4.897 1.00 0.56 C ATOM 0 HA PRO A 78 -4.183 7.392 4.068 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -3.696 8.497 6.763 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -3.558 6.820 6.273 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -1.403 8.355 6.978 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -1.287 6.982 5.895 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -1.368 9.920 5.218 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.419 8.646 4.478 1.00 0.56 H new ATOM 995 N LEU A 79 -5.918 9.036 4.106 1.00 0.44 N ATOM 996 CA LEU A 79 -7.022 9.979 4.073 1.00 0.49 C ATOM 997 C LEU A 79 -8.027 9.638 5.168 1.00 0.57 C ATOM 998 O LEU A 79 -8.965 8.870 4.943 1.00 0.60 O ATOM 999 CB LEU A 79 -7.708 9.901 2.710 1.00 0.46 C ATOM 1000 CG LEU A 79 -6.760 9.800 1.512 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -7.535 9.511 0.242 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -5.941 11.070 1.363 1.00 0.86 C ATOM 0 H LEU A 79 -6.125 8.141 3.662 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.642 10.987 4.238 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -8.371 9.036 2.703 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.335 10.784 2.585 1.00 0.46 H new ATOM 0 HG LEU A 79 -6.073 8.973 1.691 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -6.844 9.443 -0.598 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -8.070 8.568 0.349 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -8.249 10.315 0.061 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -5.275 10.975 0.505 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -6.609 11.918 1.211 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -5.350 11.230 2.265 1.00 0.86 H new ATOM 1143 N ALA A 91 -4.349 11.743 -6.834 1.00 0.54 N ATOM 1144 CA ALA A 91 -3.519 10.591 -7.149 1.00 0.45 C ATOM 1145 C ALA A 91 -4.366 9.323 -7.141 1.00 0.39 C ATOM 1146 O ALA A 91 -5.589 9.392 -7.270 1.00 0.47 O ATOM 1147 CB ALA A 91 -2.361 10.486 -6.167 1.00 0.45 C ATOM 0 HA ALA A 91 -3.099 10.716 -8.147 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -1.750 9.619 -6.417 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -1.752 11.388 -6.225 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -2.751 10.376 -5.155 1.00 0.45 H new ATOM 1153 N GLN A 92 -3.734 8.172 -6.989 1.00 0.29 N ATOM 1154 CA GLN A 92 -4.444 6.922 -7.059 1.00 0.26 C ATOM 1155 C GLN A 92 -4.975 6.525 -5.683 1.00 0.22 C ATOM 1156 O GLN A 92 -4.215 6.283 -4.742 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.525 5.865 -7.678 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.640 4.496 -7.060 1.00 0.24 C ATOM 1159 CD GLN A 92 -3.128 3.407 -7.971 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -3.634 2.288 -7.947 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -2.128 3.723 -8.778 1.00 0.78 N ATOM 0 H GLN A 92 -2.732 8.085 -6.817 1.00 0.29 H new ATOM 0 HA GLN A 92 -5.320 7.018 -7.700 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -3.746 5.789 -8.743 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -2.493 6.204 -7.590 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -3.082 4.475 -6.124 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.683 4.299 -6.813 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -1.739 4.666 -8.763 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -1.746 3.024 -9.415 1.00 0.78 H new ATOM 1170 N THR A 93 -6.292 6.491 -5.571 1.00 0.18 N ATOM 1171 CA THR A 93 -6.952 6.211 -4.316 1.00 0.17 C ATOM 1172 C THR A 93 -7.273 4.730 -4.183 1.00 0.17 C ATOM 1173 O THR A 93 -7.936 4.138 -5.039 1.00 0.21 O ATOM 1174 CB THR A 93 -8.243 7.033 -4.181 1.00 0.22 C ATOM 1175 OG1 THR A 93 -8.445 7.828 -5.364 1.00 0.39 O ATOM 1176 CG2 THR A 93 -8.180 7.933 -2.958 1.00 0.29 C ATOM 0 H THR A 93 -6.930 6.657 -6.349 1.00 0.18 H new ATOM 0 HA THR A 93 -6.266 6.493 -3.517 1.00 0.17 H new ATOM 0 HB THR A 93 -9.080 6.345 -4.063 1.00 0.22 H new ATOM 0 HG1 THR A 93 -9.271 8.348 -5.272 1.00 0.39 H new ATOM 0 HG21 THR A 93 -9.104 8.507 -2.880 1.00 0.29 H new ATOM 0 HG22 THR A 93 -8.055 7.323 -2.063 1.00 0.29 H new ATOM 0 HG23 THR A 93 -7.336 8.616 -3.052 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.790 4.142 -3.111 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.989 2.728 -2.839 1.00 0.16 C ATOM 1186 C VAL A 94 -7.374 2.498 -1.378 1.00 0.19 C ATOM 1187 O VAL A 94 -7.254 3.392 -0.542 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.720 1.907 -3.151 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.483 1.798 -4.647 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.506 2.519 -2.468 1.00 0.18 C ATOM 0 H VAL A 94 -6.246 4.629 -2.399 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.799 2.396 -3.488 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.874 0.901 -2.761 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.581 1.214 -4.831 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.336 1.307 -5.116 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -5.361 2.795 -5.070 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.621 1.926 -2.700 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -4.363 3.539 -2.825 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.663 2.531 -1.389 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.847 1.298 -1.094 1.00 0.20 N ATOM 1201 CA CYS A 95 -8.183 0.895 0.263 1.00 0.24 C ATOM 1202 C CYS A 95 -7.209 -0.183 0.709 1.00 0.20 C ATOM 1203 O CYS A 95 -7.136 -1.248 0.094 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.625 0.378 0.331 1.00 0.29 C ATOM 1205 SG CYS A 95 -10.154 -0.143 1.995 1.00 0.71 S ATOM 0 H CYS A 95 -8.009 0.575 -1.795 1.00 0.20 H new ATOM 0 HA CYS A 95 -8.106 1.755 0.928 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -10.297 1.160 -0.023 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.729 -0.465 -0.352 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.384 -0.560 1.948 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.455 0.098 1.759 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.352 -0.763 2.165 1.00 0.21 C ATOM 1212 C CYS A 96 -5.555 -1.283 3.578 1.00 0.22 C ATOM 1213 O CYS A 96 -6.226 -0.650 4.395 1.00 0.33 O ATOM 1214 CB CYS A 96 -4.046 0.020 2.052 1.00 0.27 C ATOM 1215 SG CYS A 96 -3.901 0.936 0.485 1.00 0.61 S ATOM 0 H CYS A 96 -6.586 0.919 2.349 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.312 -1.631 1.507 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -3.975 0.720 2.884 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -3.206 -0.669 2.143 1.00 0.27 H new ATOM 1220 N THR A 97 -4.970 -2.444 3.857 1.00 0.20 N ATOM 1221 CA THR A 97 -5.200 -3.125 5.123 1.00 0.24 C ATOM 1222 C THR A 97 -4.310 -2.556 6.221 1.00 0.25 C ATOM 1223 O THR A 97 -4.683 -2.557 7.394 1.00 0.32 O ATOM 1224 CB THR A 97 -4.970 -4.652 5.000 1.00 0.29 C ATOM 1225 OG1 THR A 97 -5.302 -5.307 6.233 1.00 0.38 O ATOM 1226 CG2 THR A 97 -3.527 -4.975 4.634 1.00 0.28 C ATOM 0 H THR A 97 -4.335 -2.930 3.224 1.00 0.20 H new ATOM 0 HA THR A 97 -6.243 -2.956 5.390 1.00 0.24 H new ATOM 0 HB THR A 97 -5.618 -5.014 4.202 1.00 0.29 H new ATOM 0 HG1 THR A 97 -5.154 -6.271 6.141 1.00 0.38 H new ATOM 0 HG21 THR A 97 -3.404 -6.055 4.557 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.282 -4.513 3.678 1.00 0.28 H new ATOM 0 HG23 THR A 97 -2.861 -4.588 5.405 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.144 -2.059 5.829 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.168 -1.525 6.777 1.00 0.24 C ATOM 1236 C ASN A 98 -1.257 -0.539 6.080 1.00 0.21 C ATOM 1237 O ASN A 98 -1.121 -0.572 4.856 1.00 0.23 O ATOM 1238 CB ASN A 98 -1.303 -2.634 7.397 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.002 -3.424 8.484 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -2.623 -4.454 8.218 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -1.884 -2.961 9.717 1.00 0.63 N ATOM 0 H ASN A 98 -2.847 -2.013 4.854 1.00 0.22 H new ATOM 0 HA ASN A 98 -2.729 -1.035 7.573 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -0.988 -3.319 6.609 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -0.399 -2.187 7.811 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -2.317 -3.461 10.493 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -1.360 -2.103 9.892 1.00 0.63 H new ATOM 1248 N THR A 99 -0.627 0.322 6.859 1.00 0.23 N ATOM 1249 CA THR A 99 0.354 1.248 6.334 1.00 0.23 C ATOM 1250 C THR A 99 1.579 1.281 7.241 1.00 0.22 C ATOM 1251 O THR A 99 1.467 1.171 8.468 1.00 0.26 O ATOM 1252 CB THR A 99 -0.229 2.671 6.161 1.00 0.31 C ATOM 1253 OG1 THR A 99 0.724 3.523 5.515 1.00 0.40 O ATOM 1254 CG2 THR A 99 -0.637 3.278 7.498 1.00 0.42 C ATOM 0 H THR A 99 -0.781 0.397 7.865 1.00 0.23 H new ATOM 0 HA THR A 99 0.647 0.896 5.345 1.00 0.23 H new ATOM 0 HB THR A 99 -1.121 2.586 5.541 1.00 0.31 H new ATOM 0 HG1 THR A 99 0.343 4.420 5.410 1.00 0.40 H new ATOM 0 HG21 THR A 99 -1.042 4.277 7.336 1.00 0.42 H new ATOM 0 HG22 THR A 99 -1.396 2.651 7.966 1.00 0.42 H new ATOM 0 HG23 THR A 99 0.234 3.341 8.150 1.00 0.42 H new ATOM 1262 N TYR A 100 2.743 1.392 6.626 1.00 0.24 N ATOM 1263 CA TYR A 100 4.004 1.408 7.347 1.00 0.29 C ATOM 1264 C TYR A 100 4.843 2.586 6.882 1.00 0.26 C ATOM 1265 O TYR A 100 4.618 3.131 5.796 1.00 0.25 O ATOM 1266 CB TYR A 100 4.789 0.111 7.112 1.00 0.41 C ATOM 1267 CG TYR A 100 4.059 -1.151 7.516 1.00 0.32 C ATOM 1268 CD1 TYR A 100 3.201 -1.792 6.630 1.00 0.58 C ATOM 1269 CD2 TYR A 100 4.237 -1.709 8.775 1.00 0.71 C ATOM 1270 CE1 TYR A 100 2.542 -2.951 6.989 1.00 0.61 C ATOM 1271 CE2 TYR A 100 3.580 -2.869 9.142 1.00 0.77 C ATOM 1272 CZ TYR A 100 2.734 -3.485 8.243 1.00 0.47 C ATOM 1273 OH TYR A 100 2.080 -4.644 8.600 1.00 0.62 O ATOM 0 H TYR A 100 2.841 1.474 5.614 1.00 0.24 H new ATOM 0 HA TYR A 100 3.786 1.498 8.411 1.00 0.29 H new ATOM 0 HB2 TYR A 100 5.045 0.044 6.055 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.727 0.165 7.665 1.00 0.41 H new ATOM 0 HD1 TYR A 100 3.047 -1.377 5.645 1.00 0.58 H new ATOM 0 HD2 TYR A 100 4.900 -1.229 9.480 1.00 0.71 H new ATOM 0 HE1 TYR A 100 1.879 -3.437 6.289 1.00 0.61 H new ATOM 0 HE2 TYR A 100 3.728 -3.290 10.126 1.00 0.77 H new ATOM 0 HH TYR A 100 2.325 -4.889 9.517 1.00 0.62 H new ATOM 1283 N GLN A 101 5.806 2.980 7.706 1.00 0.28 N ATOM 1284 CA GLN A 101 6.726 4.055 7.359 1.00 0.28 C ATOM 1285 C GLN A 101 5.986 5.363 7.088 1.00 0.30 C ATOM 1286 O GLN A 101 6.413 6.172 6.264 1.00 0.34 O ATOM 1287 CB GLN A 101 7.573 3.651 6.152 1.00 0.25 C ATOM 1288 CG GLN A 101 8.777 2.812 6.518 1.00 0.27 C ATOM 1289 CD GLN A 101 9.857 3.647 7.164 1.00 0.31 C ATOM 1290 OE1 GLN A 101 9.882 3.829 8.379 1.00 0.80 O ATOM 1291 NE2 GLN A 101 10.764 4.145 6.347 1.00 0.67 N ATOM 0 H GLN A 101 5.970 2.568 8.625 1.00 0.28 H new ATOM 0 HA GLN A 101 7.384 4.225 8.211 1.00 0.28 H new ATOM 0 HB2 GLN A 101 6.951 3.095 5.451 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.909 4.550 5.636 1.00 0.25 H new ATOM 0 HG2 GLN A 101 8.474 2.017 7.199 1.00 0.27 H new ATOM 0 HG3 GLN A 101 9.173 2.332 5.623 1.00 0.27 H new ATOM 0 HE21 GLN A 101 10.701 3.966 5.345 1.00 0.67 H new ATOM 0 HE22 GLN A 101 11.529 4.709 6.717 1.00 0.67 H new ATOM 1300 N HIS A 102 4.860 5.545 7.780 1.00 0.35 N ATOM 1301 CA HIS A 102 4.031 6.752 7.667 1.00 0.40 C ATOM 1302 C HIS A 102 3.363 6.856 6.296 1.00 0.34 C ATOM 1303 O HIS A 102 2.636 7.812 6.031 1.00 0.38 O ATOM 1304 CB HIS A 102 4.844 8.025 7.944 1.00 0.49 C ATOM 1305 CG HIS A 102 5.294 8.170 9.367 1.00 1.01 C ATOM 1306 ND1 HIS A 102 4.609 8.917 10.302 1.00 1.49 N ATOM 1307 CD2 HIS A 102 6.380 7.675 10.007 1.00 1.41 C ATOM 1308 CE1 HIS A 102 5.253 8.874 11.453 1.00 2.12 C ATOM 1309 NE2 HIS A 102 6.331 8.127 11.303 1.00 2.09 N ATOM 0 H HIS A 102 4.494 4.858 8.438 1.00 0.35 H new ATOM 0 HA HIS A 102 3.253 6.663 8.425 1.00 0.40 H new ATOM 0 HB2 HIS A 102 5.720 8.031 7.295 1.00 0.49 H new ATOM 0 HB3 HIS A 102 4.242 8.893 7.675 1.00 0.49 H new ATOM 0 HD2 HIS A 102 7.143 7.042 9.578 1.00 1.41 H new ATOM 0 HE1 HIS A 102 4.949 9.367 12.365 1.00 2.12 H new ATOM 0 HE2 HIS A 102 7.015 7.920 12.030 1.00 2.09 H new ATOM 1318 N GLY A 103 3.616 5.886 5.428 1.00 0.28 N ATOM 1319 CA GLY A 103 2.982 5.871 4.132 1.00 0.25 C ATOM 1320 C GLY A 103 3.911 5.376 3.049 1.00 0.22 C ATOM 1321 O GLY A 103 3.460 4.959 1.986 1.00 0.22 O ATOM 0 H GLY A 103 4.252 5.108 5.603 1.00 0.28 H new ATOM 0 HA2 GLY A 103 2.098 5.234 4.169 1.00 0.25 H new ATOM 0 HA3 GLY A 103 2.641 6.876 3.884 1.00 0.25 H new ATOM 1325 N LEU A 104 5.215 5.422 3.326 1.00 0.22 N ATOM 1326 CA LEU A 104 6.235 4.988 2.366 1.00 0.22 C ATOM 1327 C LEU A 104 5.905 3.608 1.823 1.00 0.19 C ATOM 1328 O LEU A 104 6.037 3.343 0.633 1.00 0.21 O ATOM 1329 CB LEU A 104 7.618 4.918 3.013 1.00 0.26 C ATOM 1330 CG LEU A 104 8.075 6.150 3.790 1.00 0.31 C ATOM 1331 CD1 LEU A 104 9.494 5.952 4.263 1.00 0.36 C ATOM 1332 CD2 LEU A 104 7.962 7.400 2.956 1.00 0.34 C ATOM 0 H LEU A 104 5.593 5.757 4.212 1.00 0.22 H new ATOM 0 HA LEU A 104 6.244 5.723 1.561 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.634 4.064 3.690 1.00 0.26 H new ATOM 0 HB3 LEU A 104 8.350 4.719 2.230 1.00 0.26 H new ATOM 0 HG LEU A 104 7.422 6.275 4.654 1.00 0.31 H new ATOM 0 HD11 LEU A 104 9.819 6.832 4.818 1.00 0.36 H new ATOM 0 HD12 LEU A 104 9.543 5.077 4.911 1.00 0.36 H new ATOM 0 HD13 LEU A 104 10.147 5.804 3.403 1.00 0.36 H new ATOM 0 HD21 LEU A 104 8.295 8.258 3.540 1.00 0.34 H new ATOM 0 HD22 LEU A 104 8.585 7.302 2.067 1.00 0.34 H new ATOM 0 HD23 LEU A 104 6.924 7.546 2.657 1.00 0.34 H new ATOM 1344 N VAL A 105 5.497 2.739 2.726 1.00 0.19 N ATOM 1345 CA VAL A 105 5.086 1.393 2.388 1.00 0.19 C ATOM 1346 C VAL A 105 3.653 1.163 2.848 1.00 0.20 C ATOM 1347 O VAL A 105 3.316 1.359 4.013 1.00 0.41 O ATOM 1348 CB VAL A 105 6.053 0.372 3.027 1.00 0.26 C ATOM 1349 CG1 VAL A 105 5.340 -0.902 3.435 1.00 0.86 C ATOM 1350 CG2 VAL A 105 7.191 0.065 2.070 1.00 0.69 C ATOM 0 H VAL A 105 5.441 2.950 3.722 1.00 0.19 H new ATOM 0 HA VAL A 105 5.122 1.259 1.307 1.00 0.19 H new ATOM 0 HB VAL A 105 6.459 0.819 3.934 1.00 0.26 H new ATOM 0 HG11 VAL A 105 6.056 -1.593 3.880 1.00 0.86 H new ATOM 0 HG12 VAL A 105 4.563 -0.667 4.162 1.00 0.86 H new ATOM 0 HG13 VAL A 105 4.888 -1.363 2.557 1.00 0.86 H new ATOM 0 HG21 VAL A 105 7.868 -0.656 2.529 1.00 0.69 H new ATOM 0 HG22 VAL A 105 6.788 -0.352 1.147 1.00 0.69 H new ATOM 0 HG23 VAL A 105 7.735 0.982 1.846 1.00 0.69 H new ATOM 1360 N ASN A 106 2.809 0.785 1.915 1.00 0.22 N ATOM 1361 CA ASN A 106 1.398 0.577 2.184 1.00 0.24 C ATOM 1362 C ASN A 106 1.016 -0.802 1.669 1.00 0.23 C ATOM 1363 O ASN A 106 1.564 -1.238 0.666 1.00 0.29 O ATOM 1364 CB ASN A 106 0.601 1.674 1.478 1.00 0.37 C ATOM 1365 CG ASN A 106 -0.723 1.973 2.135 1.00 0.51 C ATOM 1366 OD1 ASN A 106 -0.910 1.743 3.324 1.00 0.91 O ATOM 1367 ND2 ASN A 106 -1.639 2.531 1.370 1.00 0.88 N ATOM 0 H ASN A 106 3.078 0.612 0.946 1.00 0.22 H new ATOM 0 HA ASN A 106 1.182 0.627 3.251 1.00 0.24 H new ATOM 0 HB2 ASN A 106 1.198 2.586 1.451 1.00 0.37 H new ATOM 0 HB3 ASN A 106 0.426 1.377 0.444 1.00 0.37 H new ATOM 0 HD21 ASN A 106 -2.544 2.789 1.763 1.00 0.88 H new ATOM 0 HD22 ASN A 106 -1.443 2.705 0.384 1.00 0.88 H new ATOM 1374 N VAL A 107 0.118 -1.502 2.347 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.157 -2.896 1.986 1.00 0.21 C ATOM 1376 C VAL A 107 -1.637 -3.213 1.866 1.00 0.20 C ATOM 1377 O VAL A 107 -2.483 -2.591 2.511 1.00 0.21 O ATOM 1378 CB VAL A 107 0.456 -3.889 2.992 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.972 -3.921 2.875 1.00 0.30 C ATOM 1380 CG2 VAL A 107 0.042 -3.551 4.411 1.00 0.27 C ATOM 0 H VAL A 107 -0.424 -1.144 3.133 1.00 0.20 H new ATOM 0 HA VAL A 107 0.308 -3.013 1.007 1.00 0.21 H new ATOM 0 HB VAL A 107 0.074 -4.881 2.751 1.00 0.26 H new ATOM 0 HG11 VAL A 107 2.378 -4.630 3.597 1.00 0.30 H new ATOM 0 HG12 VAL A 107 2.253 -4.228 1.867 1.00 0.30 H new ATOM 0 HG13 VAL A 107 2.374 -2.928 3.077 1.00 0.30 H new ATOM 0 HG21 VAL A 107 0.488 -4.267 5.101 1.00 0.27 H new ATOM 0 HG22 VAL A 107 0.383 -2.546 4.660 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.044 -3.596 4.494 1.00 0.27 H new ATOM 1390 N GLY A 108 -1.926 -4.222 1.046 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.283 -4.699 0.872 1.00 0.20 C ATOM 1392 C GLY A 108 -4.175 -3.639 0.284 1.00 0.15 C ATOM 1393 O GLY A 108 -5.259 -3.378 0.797 1.00 0.16 O ATOM 0 H GLY A 108 -1.230 -4.722 0.493 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.281 -5.574 0.222 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -3.683 -5.018 1.835 1.00 0.20 H new ATOM 1397 N CYS A 109 -3.723 -3.039 -0.801 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.426 -1.914 -1.388 1.00 0.13 C ATOM 1399 C CYS A 109 -5.313 -2.353 -2.536 1.00 0.13 C ATOM 1400 O CYS A 109 -4.883 -3.084 -3.420 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.428 -0.873 -1.887 1.00 0.16 C ATOM 1402 SG CYS A 109 -2.480 -0.066 -0.561 1.00 0.43 S ATOM 0 H CYS A 109 -2.872 -3.312 -1.294 1.00 0.13 H new ATOM 0 HA CYS A 109 -5.057 -1.478 -0.613 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.733 -1.352 -2.577 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -3.965 -0.111 -2.452 1.00 0.16 H new ATOM 1407 N THR A 110 -6.558 -1.914 -2.497 1.00 0.16 N ATOM 1408 CA THR A 110 -7.502 -2.172 -3.566 1.00 0.19 C ATOM 1409 C THR A 110 -8.074 -0.853 -4.087 1.00 0.20 C ATOM 1410 O THR A 110 -8.561 -0.037 -3.305 1.00 0.21 O ATOM 1411 CB THR A 110 -8.649 -3.078 -3.076 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.269 -2.508 -1.913 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.138 -4.469 -2.746 1.00 0.30 C ATOM 0 H THR A 110 -6.941 -1.370 -1.724 1.00 0.16 H new ATOM 0 HA THR A 110 -6.976 -2.683 -4.372 1.00 0.19 H new ATOM 0 HB THR A 110 -9.383 -3.155 -3.878 1.00 0.24 H new ATOM 0 HG1 THR A 110 -9.997 -3.091 -1.611 1.00 0.25 H new ATOM 0 HG21 THR A 110 -8.966 -5.089 -2.403 1.00 0.30 H new ATOM 0 HG22 THR A 110 -7.696 -4.915 -3.637 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.384 -4.403 -1.961 1.00 0.30 H new ATOM 1421 N PRO A 111 -7.972 -0.607 -5.405 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.495 0.614 -6.039 1.00 0.25 C ATOM 1423 C PRO A 111 -9.935 0.921 -5.643 1.00 0.28 C ATOM 1424 O PRO A 111 -10.834 0.099 -5.830 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.397 0.302 -7.531 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.266 -0.661 -7.636 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.319 -1.496 -6.387 1.00 0.32 C ATOM 0 HA PRO A 111 -7.937 1.499 -5.735 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.324 -0.131 -7.908 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -8.206 1.203 -8.114 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.364 -1.283 -8.526 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.313 -0.137 -7.716 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -7.889 -2.412 -6.541 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -6.322 -1.792 -6.060 1.00 0.32 H new ATOM 1435 N ILE A 112 -10.138 2.106 -5.077 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.462 2.535 -4.641 1.00 0.36 C ATOM 1437 C ILE A 112 -11.913 3.776 -5.412 1.00 0.52 C ATOM 1438 O ILE A 112 -11.127 4.700 -5.640 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.491 2.835 -3.119 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -12.894 3.266 -2.682 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.469 3.905 -2.752 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -12.989 3.663 -1.224 1.00 0.59 C ATOM 0 H ILE A 112 -9.399 2.789 -4.909 1.00 0.29 H new ATOM 0 HA ILE A 112 -12.149 1.714 -4.846 1.00 0.36 H new ATOM 0 HB ILE A 112 -11.228 1.918 -2.591 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -13.214 4.106 -3.298 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.590 2.449 -2.872 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.511 4.096 -1.680 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.470 3.561 -3.021 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -10.694 4.824 -3.293 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -14.013 3.955 -0.992 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -12.702 2.818 -0.598 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -12.320 4.502 -1.031 1.00 0.59 H new