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 44 THR OG1 : rot -126:sc= 1.15 USER MOD Set 1.2: A 92 GLN : amide:sc=0.000817 K(o=1.1,f=-2.8!) USER MOD Set 2.1: A 69 LYS NZ :NH3+ 162:sc= 1.18 (180deg=-0.0185) USER MOD Set 2.2: A 97 THR OG1 : rot -19:sc= 1.01 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 180:sc= -2.74! USER MOD Single : A 42 ASN : amide:sc= -0.772 X(o=-0.77,f=-0.32) USER MOD Single : A 43 LYS NZ :NH3+ -164:sc= -0.0624 (180deg=-0.353) USER MOD Single : A 47 SER OG : rot -61:sc= 1.19 USER MOD Single : A 48 LYS NZ :NH3+ 171:sc= -0.0195 (180deg=-0.144) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -161:sc= -0.0892 (180deg=-0.413) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 71:sc= 0.422 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 ASN : amide:sc= -1.36 K(o=-1.4,f=-0.072) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 95 CYS SG : rot 180:sc= 0 USER MOD Single : A 98 ASN : amide:sc= -0.0681 K(o=-0.068,f=-2.4!) 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= -3.27! C(o=-3.3!,f=-3!) USER MOD Single : A 102 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 106 ASN : amide:sc= -0.915 K(o=-0.91,f=-5.8!) USER MOD Single : A 110 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 373 N VAL A 38 -9.010 6.267 3.790 1.00 0.59 N ATOM 374 CA VAL A 38 -8.606 5.703 2.510 1.00 0.45 C ATOM 375 C VAL A 38 -7.121 5.993 2.315 1.00 0.36 C ATOM 376 O VAL A 38 -6.528 6.694 3.129 1.00 0.41 O ATOM 377 CB VAL A 38 -9.440 6.319 1.355 1.00 0.41 C ATOM 378 CG1 VAL A 38 -9.103 5.703 0.010 1.00 0.35 C ATOM 379 CG2 VAL A 38 -10.914 6.150 1.630 1.00 0.54 C ATOM 0 HA VAL A 38 -8.781 4.627 2.502 1.00 0.45 H new ATOM 0 HB VAL A 38 -9.188 7.379 1.309 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -9.712 6.167 -0.766 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -8.048 5.866 -0.211 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -9.306 4.632 0.039 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.489 6.586 0.813 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -11.149 5.089 1.713 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -11.170 6.653 2.563 1.00 0.54 H new ATOM 389 N TYR A 39 -6.506 5.464 1.274 1.00 0.31 N ATOM 390 CA TYR A 39 -5.087 5.694 1.062 1.00 0.28 C ATOM 391 C TYR A 39 -4.793 6.189 -0.347 1.00 0.24 C ATOM 392 O TYR A 39 -5.109 5.541 -1.344 1.00 0.28 O ATOM 393 CB TYR A 39 -4.298 4.433 1.353 1.00 0.33 C ATOM 394 CG TYR A 39 -4.518 3.895 2.751 1.00 0.34 C ATOM 395 CD1 TYR A 39 -5.539 2.990 3.016 1.00 0.75 C ATOM 396 CD2 TYR A 39 -3.697 4.282 3.802 1.00 0.53 C ATOM 397 CE1 TYR A 39 -5.737 2.491 4.290 1.00 0.78 C ATOM 398 CE2 TYR A 39 -3.887 3.786 5.078 1.00 0.57 C ATOM 399 CZ TYR A 39 -4.936 2.920 5.321 1.00 0.46 C ATOM 400 OH TYR A 39 -5.098 2.395 6.585 1.00 0.52 O ATOM 0 H TYR A 39 -6.958 4.880 0.570 1.00 0.31 H new ATOM 0 HA TYR A 39 -4.777 6.477 1.754 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -4.573 3.666 0.629 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -3.236 4.637 1.213 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -6.188 2.671 2.214 1.00 0.75 H new ATOM 0 HD2 TYR A 39 -2.896 4.983 3.619 1.00 0.53 H new ATOM 0 HE1 TYR A 39 -6.517 1.768 4.474 1.00 0.78 H new ATOM 0 HE2 TYR A 39 -3.221 4.073 5.878 1.00 0.57 H new ATOM 0 HH TYR A 39 -4.451 2.806 7.195 1.00 0.52 H new ATOM 410 N CYS A 40 -4.203 7.364 -0.397 1.00 0.22 N ATOM 411 CA CYS A 40 -3.785 7.994 -1.637 1.00 0.22 C ATOM 412 C CYS A 40 -2.353 7.611 -1.966 1.00 0.22 C ATOM 413 O CYS A 40 -1.409 8.192 -1.428 1.00 0.30 O ATOM 414 CB CYS A 40 -3.876 9.510 -1.496 1.00 0.30 C ATOM 415 SG CYS A 40 -3.647 10.417 -3.049 1.00 0.82 S ATOM 0 H CYS A 40 -3.996 7.919 0.433 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.440 7.655 -2.440 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -4.850 9.767 -1.079 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -3.124 9.843 -0.780 1.00 0.30 H new ATOM 0 HG CYS A 40 -3.744 11.694 -2.824 1.00 0.82 H new ATOM 420 N CYS A 41 -2.179 6.644 -2.847 1.00 0.18 N ATOM 421 CA CYS A 41 -0.853 6.182 -3.195 1.00 0.21 C ATOM 422 C CYS A 41 -0.466 6.781 -4.529 1.00 0.22 C ATOM 423 O CYS A 41 -1.229 6.729 -5.491 1.00 0.24 O ATOM 424 CB CYS A 41 -0.801 4.651 -3.273 1.00 0.20 C ATOM 425 SG CYS A 41 -1.318 3.755 -1.758 1.00 0.24 S ATOM 0 H CYS A 41 -2.938 6.166 -3.332 1.00 0.18 H new ATOM 0 HA CYS A 41 -0.153 6.498 -2.422 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -1.435 4.327 -4.098 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.218 4.353 -3.518 1.00 0.20 H new ATOM 430 N ASN A 42 0.720 7.373 -4.563 1.00 0.25 N ATOM 431 CA ASN A 42 1.257 7.983 -5.774 1.00 0.30 C ATOM 432 C ASN A 42 1.243 6.985 -6.923 1.00 0.26 C ATOM 433 O ASN A 42 1.119 7.355 -8.087 1.00 0.32 O ATOM 434 CB ASN A 42 2.686 8.451 -5.521 1.00 0.38 C ATOM 435 CG ASN A 42 2.782 9.539 -4.465 1.00 1.21 C ATOM 436 OD1 ASN A 42 3.738 9.581 -3.691 1.00 2.08 O ATOM 437 ND2 ASN A 42 1.814 10.440 -4.440 1.00 1.79 N ATOM 0 H ASN A 42 1.337 7.444 -3.754 1.00 0.25 H new ATOM 0 HA ASN A 42 0.634 8.836 -6.042 1.00 0.30 H new ATOM 0 HB2 ASN A 42 3.291 7.599 -5.211 1.00 0.38 H new ATOM 0 HB3 ASN A 42 3.111 8.821 -6.454 1.00 0.38 H new ATOM 0 HD21 ASN A 42 1.844 11.202 -3.763 1.00 1.79 H new ATOM 0 HD22 ASN A 42 1.037 10.372 -5.098 1.00 1.79 H new ATOM 444 N LYS A 43 1.367 5.716 -6.562 1.00 0.22 N ATOM 445 CA LYS A 43 1.341 4.617 -7.503 1.00 0.20 C ATOM 446 C LYS A 43 1.272 3.319 -6.709 1.00 0.18 C ATOM 447 O LYS A 43 2.080 3.103 -5.810 1.00 0.27 O ATOM 448 CB LYS A 43 2.602 4.670 -8.377 1.00 0.26 C ATOM 449 CG LYS A 43 2.685 3.604 -9.465 1.00 0.80 C ATOM 450 CD LYS A 43 3.272 2.291 -8.960 1.00 1.17 C ATOM 451 CE LYS A 43 4.754 2.411 -8.634 1.00 1.79 C ATOM 452 NZ LYS A 43 5.559 2.795 -9.824 1.00 2.58 N ATOM 0 H LYS A 43 1.490 5.422 -5.593 1.00 0.22 H new ATOM 0 HA LYS A 43 0.474 4.681 -8.161 1.00 0.20 H new ATOM 0 HB2 LYS A 43 2.657 5.652 -8.848 1.00 0.26 H new ATOM 0 HB3 LYS A 43 3.476 4.576 -7.732 1.00 0.26 H new ATOM 0 HG2 LYS A 43 1.688 3.421 -9.865 1.00 0.80 H new ATOM 0 HG3 LYS A 43 3.295 3.977 -10.288 1.00 0.80 H new ATOM 0 HD2 LYS A 43 2.731 1.972 -8.069 1.00 1.17 H new ATOM 0 HD3 LYS A 43 3.129 1.517 -9.714 1.00 1.17 H new ATOM 0 HE2 LYS A 43 4.893 3.153 -7.848 1.00 1.79 H new ATOM 0 HE3 LYS A 43 5.117 1.461 -8.243 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 6.565 2.605 -9.639 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 5.248 2.241 -10.647 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 5.428 3.808 -10.019 1.00 2.58 H new ATOM 466 N THR A 44 0.288 2.477 -6.976 1.00 0.15 N ATOM 467 CA THR A 44 0.254 1.190 -6.307 1.00 0.16 C ATOM 468 C THR A 44 1.094 0.163 -7.038 1.00 0.21 C ATOM 469 O THR A 44 1.131 0.120 -8.268 1.00 0.37 O ATOM 470 CB THR A 44 -1.164 0.650 -6.118 1.00 0.19 C ATOM 471 OG1 THR A 44 -1.897 0.734 -7.343 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.861 1.413 -5.009 1.00 0.21 C ATOM 0 H THR A 44 -0.475 2.653 -7.630 1.00 0.15 H new ATOM 0 HA THR A 44 0.676 1.364 -5.317 1.00 0.16 H new ATOM 0 HB THR A 44 -1.112 -0.401 -5.833 1.00 0.19 H new ATOM 0 HG1 THR A 44 -2.732 1.224 -7.192 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.871 1.024 -4.879 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.304 1.294 -4.080 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.910 2.470 -5.270 1.00 0.21 H new ATOM 480 N GLU A 45 1.753 -0.665 -6.262 1.00 0.14 N ATOM 481 CA GLU A 45 2.686 -1.635 -6.794 1.00 0.19 C ATOM 482 C GLU A 45 2.158 -3.041 -6.545 1.00 0.16 C ATOM 483 O GLU A 45 1.556 -3.306 -5.505 1.00 0.15 O ATOM 484 CB GLU A 45 4.056 -1.436 -6.138 1.00 0.27 C ATOM 485 CG GLU A 45 5.161 -2.276 -6.758 1.00 0.51 C ATOM 486 CD GLU A 45 5.353 -1.995 -8.233 1.00 0.56 C ATOM 487 OE1 GLU A 45 6.150 -1.098 -8.577 1.00 1.12 O ATOM 488 OE2 GLU A 45 4.705 -2.670 -9.054 1.00 1.07 O ATOM 0 H GLU A 45 1.659 -0.687 -5.247 1.00 0.14 H new ATOM 0 HA GLU A 45 2.795 -1.497 -7.870 1.00 0.19 H new ATOM 0 HB2 GLU A 45 4.331 -0.383 -6.205 1.00 0.27 H new ATOM 0 HB3 GLU A 45 3.980 -1.678 -5.078 1.00 0.27 H new ATOM 0 HG2 GLU A 45 6.096 -2.084 -6.231 1.00 0.51 H new ATOM 0 HG3 GLU A 45 4.929 -3.332 -6.621 1.00 0.51 H new ATOM 495 N ASP A 46 2.365 -3.927 -7.509 1.00 0.25 N ATOM 496 CA ASP A 46 1.877 -5.301 -7.414 1.00 0.27 C ATOM 497 C ASP A 46 2.513 -6.008 -6.235 1.00 0.28 C ATOM 498 O ASP A 46 3.700 -6.306 -6.265 1.00 0.34 O ATOM 499 CB ASP A 46 2.189 -6.081 -8.692 1.00 0.40 C ATOM 500 CG ASP A 46 1.371 -5.621 -9.877 1.00 1.08 C ATOM 501 OD1 ASP A 46 0.243 -6.123 -10.056 1.00 1.40 O ATOM 502 OD2 ASP A 46 1.855 -4.763 -10.645 1.00 1.77 O ATOM 0 H ASP A 46 2.870 -3.720 -8.371 1.00 0.25 H new ATOM 0 HA ASP A 46 0.797 -5.260 -7.276 1.00 0.27 H new ATOM 0 HB2 ASP A 46 3.248 -5.976 -8.926 1.00 0.40 H new ATOM 0 HB3 ASP A 46 2.004 -7.141 -8.519 1.00 0.40 H new ATOM 507 N SER A 47 1.719 -6.297 -5.210 1.00 0.28 N ATOM 508 CA SER A 47 2.238 -6.930 -3.999 1.00 0.37 C ATOM 509 C SER A 47 2.734 -8.348 -4.286 1.00 0.49 C ATOM 510 O SER A 47 3.336 -8.996 -3.434 1.00 0.68 O ATOM 511 CB SER A 47 1.162 -6.967 -2.917 1.00 0.48 C ATOM 512 OG SER A 47 0.132 -7.883 -3.237 1.00 0.92 O ATOM 0 H SER A 47 0.717 -6.105 -5.191 1.00 0.28 H new ATOM 0 HA SER A 47 3.081 -6.336 -3.647 1.00 0.37 H new ATOM 0 HB2 SER A 47 1.613 -7.244 -1.964 1.00 0.48 H new ATOM 0 HB3 SER A 47 0.738 -5.971 -2.791 1.00 0.48 H new ATOM 0 HG SER A 47 -0.302 -7.609 -4.072 1.00 0.92 H new ATOM 518 N LYS A 48 2.466 -8.822 -5.487 1.00 0.43 N ATOM 519 CA LYS A 48 2.945 -10.119 -5.913 1.00 0.54 C ATOM 520 C LYS A 48 4.298 -9.977 -6.600 1.00 0.67 C ATOM 521 O LYS A 48 5.094 -10.911 -6.634 1.00 0.90 O ATOM 522 CB LYS A 48 1.933 -10.766 -6.854 1.00 0.52 C ATOM 523 CG LYS A 48 0.527 -10.808 -6.288 1.00 0.55 C ATOM 524 CD LYS A 48 0.431 -11.715 -5.072 1.00 1.39 C ATOM 525 CE LYS A 48 -0.963 -11.681 -4.460 1.00 2.18 C ATOM 526 NZ LYS A 48 -2.007 -12.144 -5.417 1.00 2.77 N ATOM 0 H LYS A 48 1.916 -8.324 -6.187 1.00 0.43 H new ATOM 0 HA LYS A 48 3.066 -10.759 -5.039 1.00 0.54 H new ATOM 0 HB2 LYS A 48 1.921 -10.218 -7.796 1.00 0.52 H new ATOM 0 HB3 LYS A 48 2.256 -11.782 -7.081 1.00 0.52 H new ATOM 0 HG2 LYS A 48 0.216 -9.800 -6.014 1.00 0.55 H new ATOM 0 HG3 LYS A 48 -0.163 -11.157 -7.056 1.00 0.55 H new ATOM 0 HD2 LYS A 48 0.679 -12.737 -5.358 1.00 1.39 H new ATOM 0 HD3 LYS A 48 1.164 -11.406 -4.327 1.00 1.39 H new ATOM 0 HE2 LYS A 48 -0.983 -12.310 -3.570 1.00 2.18 H new ATOM 0 HE3 LYS A 48 -1.192 -10.665 -4.138 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 -2.913 -12.250 -4.918 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 -2.112 -11.446 -6.181 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 -1.725 -13.060 -5.822 1.00 2.77 H new ATOM 540 N HIS A 49 4.556 -8.791 -7.140 1.00 0.61 N ATOM 541 CA HIS A 49 5.764 -8.534 -7.913 1.00 0.79 C ATOM 542 C HIS A 49 6.320 -7.143 -7.619 1.00 0.60 C ATOM 543 O HIS A 49 6.412 -6.303 -8.517 1.00 0.62 O ATOM 544 CB HIS A 49 5.469 -8.646 -9.407 1.00 1.05 C ATOM 545 CG HIS A 49 5.396 -10.051 -9.927 1.00 1.41 C ATOM 546 ND1 HIS A 49 6.424 -10.646 -10.624 1.00 1.95 N ATOM 547 CD2 HIS A 49 4.409 -10.976 -9.855 1.00 1.48 C ATOM 548 CE1 HIS A 49 6.073 -11.874 -10.959 1.00 2.33 C ATOM 549 NE2 HIS A 49 4.856 -12.100 -10.504 1.00 2.03 N ATOM 0 H HIS A 49 3.937 -7.985 -7.055 1.00 0.61 H new ATOM 0 HA HIS A 49 6.506 -9.279 -7.625 1.00 0.79 H new ATOM 0 HB2 HIS A 49 4.523 -8.146 -9.615 1.00 1.05 H new ATOM 0 HB3 HIS A 49 6.241 -8.109 -9.957 1.00 1.05 H new ATOM 0 HD2 HIS A 49 3.449 -10.852 -9.376 1.00 1.48 H new ATOM 0 HE1 HIS A 49 6.680 -12.575 -11.512 1.00 2.33 H new ATOM 0 HE2 HIS A 49 4.332 -12.968 -10.616 1.00 2.03 H new ATOM 558 N LEU A 50 6.657 -6.890 -6.363 1.00 0.50 N ATOM 559 CA LEU A 50 7.256 -5.630 -5.970 1.00 0.37 C ATOM 560 C LEU A 50 8.621 -5.429 -6.613 1.00 0.36 C ATOM 561 O LEU A 50 9.322 -6.391 -6.935 1.00 0.44 O ATOM 562 CB LEU A 50 7.422 -5.577 -4.453 1.00 0.40 C ATOM 563 CG LEU A 50 6.136 -5.491 -3.635 1.00 0.45 C ATOM 564 CD1 LEU A 50 5.164 -4.512 -4.259 1.00 1.04 C ATOM 565 CD2 LEU A 50 5.509 -6.853 -3.460 1.00 1.16 C ATOM 0 H LEU A 50 6.523 -7.548 -5.596 1.00 0.50 H new ATOM 0 HA LEU A 50 6.588 -4.838 -6.308 1.00 0.37 H new ATOM 0 HB2 LEU A 50 7.970 -6.465 -4.137 1.00 0.40 H new ATOM 0 HB3 LEU A 50 8.043 -4.716 -4.207 1.00 0.40 H new ATOM 0 HG LEU A 50 6.392 -5.119 -2.643 1.00 0.45 H new ATOM 0 HD11 LEU A 50 4.256 -4.468 -3.658 1.00 1.04 H new ATOM 0 HD12 LEU A 50 5.620 -3.523 -4.300 1.00 1.04 H new ATOM 0 HD13 LEU A 50 4.916 -4.839 -5.269 1.00 1.04 H new ATOM 0 HD21 LEU A 50 4.595 -6.760 -2.873 1.00 1.16 H new ATOM 0 HD22 LEU A 50 5.272 -7.273 -4.438 1.00 1.16 H new ATOM 0 HD23 LEU A 50 6.207 -7.511 -2.942 1.00 1.16 H new ATOM 577 N ASP A 51 8.983 -4.166 -6.793 1.00 0.36 N ATOM 578 CA ASP A 51 10.328 -3.802 -7.219 1.00 0.44 C ATOM 579 C ASP A 51 11.300 -4.180 -6.121 1.00 0.37 C ATOM 580 O ASP A 51 10.907 -4.210 -4.958 1.00 0.35 O ATOM 581 CB ASP A 51 10.419 -2.293 -7.461 1.00 0.59 C ATOM 582 CG ASP A 51 11.699 -1.889 -8.165 1.00 1.01 C ATOM 583 OD1 ASP A 51 12.714 -1.657 -7.477 1.00 1.81 O ATOM 584 OD2 ASP A 51 11.696 -1.796 -9.410 1.00 1.28 O ATOM 0 H ASP A 51 8.360 -3.372 -6.650 1.00 0.36 H new ATOM 0 HA ASP A 51 10.567 -4.326 -8.145 1.00 0.44 H new ATOM 0 HB2 ASP A 51 9.565 -1.973 -8.057 1.00 0.59 H new ATOM 0 HB3 ASP A 51 10.354 -1.772 -6.506 1.00 0.59 H new ATOM 589 N LYS A 52 12.553 -4.458 -6.455 1.00 0.38 N ATOM 590 CA LYS A 52 13.538 -4.756 -5.420 1.00 0.36 C ATOM 591 C LYS A 52 13.638 -3.595 -4.442 1.00 0.30 C ATOM 592 O LYS A 52 13.930 -3.793 -3.264 1.00 0.30 O ATOM 593 CB LYS A 52 14.930 -5.076 -5.980 1.00 0.47 C ATOM 594 CG LYS A 52 15.654 -3.893 -6.619 1.00 1.21 C ATOM 595 CD LYS A 52 15.156 -3.603 -8.025 1.00 2.20 C ATOM 596 CE LYS A 52 15.590 -4.677 -9.011 1.00 2.80 C ATOM 597 NZ LYS A 52 17.071 -4.817 -9.075 1.00 3.23 N ATOM 0 H LYS A 52 12.908 -4.484 -7.411 1.00 0.38 H new ATOM 0 HA LYS A 52 13.186 -5.653 -4.910 1.00 0.36 H new ATOM 0 HB2 LYS A 52 15.549 -5.469 -5.173 1.00 0.47 H new ATOM 0 HB3 LYS A 52 14.834 -5.868 -6.722 1.00 0.47 H new ATOM 0 HG2 LYS A 52 15.517 -3.008 -5.998 1.00 1.21 H new ATOM 0 HG3 LYS A 52 16.724 -4.099 -6.650 1.00 1.21 H new ATOM 0 HD2 LYS A 52 14.068 -3.534 -8.018 1.00 2.20 H new ATOM 0 HD3 LYS A 52 15.535 -2.635 -8.352 1.00 2.20 H new ATOM 0 HE2 LYS A 52 15.149 -5.631 -8.724 1.00 2.80 H new ATOM 0 HE3 LYS A 52 15.207 -4.434 -10.002 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 17.336 -5.303 -9.956 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 17.510 -3.874 -9.054 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 17.403 -5.372 -8.260 1.00 3.23 H new ATOM 611 N GLY A 53 13.374 -2.390 -4.935 1.00 0.34 N ATOM 612 CA GLY A 53 13.367 -1.221 -4.086 1.00 0.31 C ATOM 613 C GLY A 53 12.244 -1.270 -3.075 1.00 0.27 C ATOM 614 O GLY A 53 12.432 -0.914 -1.918 1.00 0.25 O ATOM 0 H GLY A 53 13.164 -2.205 -5.916 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.322 -1.144 -3.566 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.265 -0.326 -4.700 1.00 0.31 H new ATOM 618 N THR A 54 11.076 -1.728 -3.507 1.00 0.27 N ATOM 619 CA THR A 54 9.939 -1.846 -2.609 1.00 0.25 C ATOM 620 C THR A 54 10.073 -3.084 -1.733 1.00 0.20 C ATOM 621 O THR A 54 9.808 -3.034 -0.531 1.00 0.17 O ATOM 622 CB THR A 54 8.606 -1.895 -3.377 1.00 0.29 C ATOM 623 OG1 THR A 54 8.549 -0.821 -4.329 1.00 0.36 O ATOM 624 CG2 THR A 54 7.424 -1.795 -2.419 1.00 0.25 C ATOM 0 H THR A 54 10.894 -2.021 -4.467 1.00 0.27 H new ATOM 0 HA THR A 54 9.934 -0.957 -1.979 1.00 0.25 H new ATOM 0 HB THR A 54 8.548 -2.849 -3.901 1.00 0.29 H new ATOM 0 HG1 THR A 54 7.699 -0.860 -4.815 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.493 -1.832 -2.985 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.454 -2.627 -1.716 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.479 -0.854 -1.871 1.00 0.25 H new ATOM 632 N THR A 55 10.500 -4.185 -2.343 1.00 0.22 N ATOM 633 CA THR A 55 10.809 -5.401 -1.612 1.00 0.21 C ATOM 634 C THR A 55 11.801 -5.092 -0.498 1.00 0.19 C ATOM 635 O THR A 55 11.738 -5.664 0.587 1.00 0.19 O ATOM 636 CB THR A 55 11.411 -6.470 -2.549 1.00 0.26 C ATOM 637 OG1 THR A 55 10.484 -6.800 -3.592 1.00 0.30 O ATOM 638 CG2 THR A 55 11.788 -7.725 -1.779 1.00 0.29 C ATOM 0 H THR A 55 10.640 -4.256 -3.351 1.00 0.22 H new ATOM 0 HA THR A 55 9.883 -5.790 -1.188 1.00 0.21 H new ATOM 0 HB THR A 55 12.315 -6.053 -2.992 1.00 0.26 H new ATOM 0 HG1 THR A 55 10.416 -6.050 -4.219 1.00 0.30 H new ATOM 0 HG21 THR A 55 12.209 -8.460 -2.465 1.00 0.29 H new ATOM 0 HG22 THR A 55 12.526 -7.476 -1.016 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.900 -8.140 -1.303 1.00 0.29 H new ATOM 646 N ALA A 56 12.706 -4.167 -0.788 1.00 0.19 N ATOM 647 CA ALA A 56 13.681 -3.704 0.184 1.00 0.20 C ATOM 648 C ALA A 56 13.011 -3.162 1.444 1.00 0.18 C ATOM 649 O ALA A 56 13.315 -3.612 2.544 1.00 0.20 O ATOM 650 CB ALA A 56 14.561 -2.638 -0.436 1.00 0.23 C ATOM 0 H ALA A 56 12.783 -3.719 -1.701 1.00 0.19 H new ATOM 0 HA ALA A 56 14.292 -4.558 0.476 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.290 -2.295 0.299 1.00 0.23 H new ATOM 0 HB2 ALA A 56 15.083 -3.053 -1.298 1.00 0.23 H new ATOM 0 HB3 ALA A 56 13.945 -1.797 -0.755 1.00 0.23 H new ATOM 656 N LEU A 57 12.096 -2.205 1.278 1.00 0.16 N ATOM 657 CA LEU A 57 11.417 -1.587 2.425 1.00 0.15 C ATOM 658 C LEU A 57 10.675 -2.642 3.214 1.00 0.14 C ATOM 659 O LEU A 57 10.729 -2.682 4.442 1.00 0.16 O ATOM 660 CB LEU A 57 10.403 -0.521 2.002 1.00 0.18 C ATOM 661 CG LEU A 57 10.929 0.686 1.224 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.446 0.759 1.252 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.420 0.632 -0.201 1.00 0.24 C ATOM 0 H LEU A 57 11.808 -1.842 0.370 1.00 0.16 H new ATOM 0 HA LEU A 57 12.193 -1.113 3.026 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.639 -1.006 1.394 1.00 0.18 H new ATOM 0 HB3 LEU A 57 9.908 -0.152 2.901 1.00 0.18 H new ATOM 0 HG LEU A 57 10.558 1.591 1.706 1.00 0.22 H new ATOM 0 HD11 LEU A 57 12.779 1.630 0.688 1.00 0.23 H new ATOM 0 HD12 LEU A 57 12.787 0.843 2.284 1.00 0.23 H new ATOM 0 HD13 LEU A 57 12.862 -0.144 0.804 1.00 0.23 H new ATOM 0 HD21 LEU A 57 10.796 1.493 -0.754 1.00 0.24 H new ATOM 0 HD22 LEU A 57 10.767 -0.285 -0.677 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.330 0.649 -0.199 1.00 0.24 H new ATOM 675 N LEU A 58 9.972 -3.489 2.485 1.00 0.12 N ATOM 676 CA LEU A 58 9.227 -4.577 3.084 1.00 0.13 C ATOM 677 C LEU A 58 10.172 -5.490 3.841 1.00 0.15 C ATOM 678 O LEU A 58 9.892 -5.896 4.964 1.00 0.18 O ATOM 679 CB LEU A 58 8.494 -5.359 2.005 1.00 0.15 C ATOM 680 CG LEU A 58 7.642 -4.506 1.059 1.00 0.15 C ATOM 681 CD1 LEU A 58 7.041 -5.369 -0.030 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.542 -3.788 1.820 1.00 0.18 C ATOM 0 H LEU A 58 9.902 -3.442 1.468 1.00 0.12 H new ATOM 0 HA LEU A 58 8.495 -4.169 3.781 1.00 0.13 H new ATOM 0 HB2 LEU A 58 9.226 -5.910 1.415 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.851 -6.097 2.484 1.00 0.15 H new ATOM 0 HG LEU A 58 8.289 -3.758 0.602 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.438 -4.749 -0.694 1.00 0.17 H new ATOM 0 HD12 LEU A 58 7.839 -5.843 -0.601 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.412 -6.137 0.420 1.00 0.17 H new ATOM 0 HD21 LEU A 58 5.951 -3.189 1.127 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.898 -4.521 2.307 1.00 0.18 H new ATOM 0 HD23 LEU A 58 6.986 -3.138 2.574 1.00 0.18 H new ATOM 694 N GLY A 59 11.299 -5.796 3.216 1.00 0.16 N ATOM 695 CA GLY A 59 12.328 -6.573 3.867 1.00 0.21 C ATOM 696 C GLY A 59 12.833 -5.916 5.138 1.00 0.22 C ATOM 697 O GLY A 59 13.089 -6.596 6.131 1.00 0.26 O ATOM 0 H GLY A 59 11.519 -5.516 2.260 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.937 -7.563 4.104 1.00 0.21 H new ATOM 0 HA3 GLY A 59 13.161 -6.716 3.179 1.00 0.21 H new ATOM 701 N LEU A 60 12.963 -4.587 5.111 1.00 0.20 N ATOM 702 CA LEU A 60 13.399 -3.827 6.283 1.00 0.23 C ATOM 703 C LEU A 60 12.476 -4.097 7.454 1.00 0.22 C ATOM 704 O LEU A 60 12.912 -4.410 8.561 1.00 0.31 O ATOM 705 CB LEU A 60 13.395 -2.317 5.998 1.00 0.24 C ATOM 706 CG LEU A 60 14.240 -1.860 4.807 1.00 0.28 C ATOM 707 CD1 LEU A 60 14.383 -0.347 4.802 1.00 0.34 C ATOM 708 CD2 LEU A 60 15.598 -2.535 4.836 1.00 0.34 C ATOM 0 H LEU A 60 12.772 -4.015 4.288 1.00 0.20 H new ATOM 0 HA LEU A 60 14.414 -4.145 6.521 1.00 0.23 H new ATOM 0 HB2 LEU A 60 12.365 -2.001 5.831 1.00 0.24 H new ATOM 0 HB3 LEU A 60 13.747 -1.798 6.889 1.00 0.24 H new ATOM 0 HG LEU A 60 13.734 -2.152 3.887 1.00 0.28 H new ATOM 0 HD11 LEU A 60 14.987 -0.041 3.948 1.00 0.34 H new ATOM 0 HD12 LEU A 60 13.397 0.111 4.731 1.00 0.34 H new ATOM 0 HD13 LEU A 60 14.868 -0.024 5.723 1.00 0.34 H new ATOM 0 HD21 LEU A 60 16.189 -2.201 3.983 1.00 0.34 H new ATOM 0 HD22 LEU A 60 16.114 -2.274 5.760 1.00 0.34 H new ATOM 0 HD23 LEU A 60 15.468 -3.616 4.786 1.00 0.34 H new ATOM 720 N LEU A 61 11.195 -3.986 7.178 1.00 0.19 N ATOM 721 CA LEU A 61 10.158 -4.132 8.190 1.00 0.23 C ATOM 722 C LEU A 61 9.804 -5.603 8.408 1.00 0.27 C ATOM 723 O LEU A 61 8.942 -5.934 9.224 1.00 0.36 O ATOM 724 CB LEU A 61 8.929 -3.350 7.746 1.00 0.24 C ATOM 725 CG LEU A 61 9.213 -1.899 7.364 1.00 0.22 C ATOM 726 CD1 LEU A 61 8.229 -1.428 6.319 1.00 0.26 C ATOM 727 CD2 LEU A 61 9.152 -0.998 8.583 1.00 0.27 C ATOM 0 H LEU A 61 10.836 -3.791 6.243 1.00 0.19 H new ATOM 0 HA LEU A 61 10.525 -3.740 9.139 1.00 0.23 H new ATOM 0 HB2 LEU A 61 8.479 -3.857 6.893 1.00 0.24 H new ATOM 0 HB3 LEU A 61 8.193 -3.365 8.550 1.00 0.24 H new ATOM 0 HG LEU A 61 10.220 -1.848 6.949 1.00 0.22 H new ATOM 0 HD11 LEU A 61 8.444 -0.392 6.057 1.00 0.26 H new ATOM 0 HD12 LEU A 61 8.316 -2.053 5.430 1.00 0.26 H new ATOM 0 HD13 LEU A 61 7.216 -1.499 6.715 1.00 0.26 H new ATOM 0 HD21 LEU A 61 9.358 0.030 8.286 1.00 0.27 H new ATOM 0 HD22 LEU A 61 8.159 -1.055 9.029 1.00 0.27 H new ATOM 0 HD23 LEU A 61 9.896 -1.321 9.312 1.00 0.27 H new ATOM 739 N ASN A 62 10.472 -6.467 7.647 1.00 0.24 N ATOM 740 CA ASN A 62 10.316 -7.919 7.753 1.00 0.30 C ATOM 741 C ASN A 62 8.929 -8.357 7.316 1.00 0.28 C ATOM 742 O ASN A 62 8.347 -9.290 7.870 1.00 0.34 O ATOM 743 CB ASN A 62 10.615 -8.418 9.174 1.00 0.41 C ATOM 744 CG ASN A 62 12.090 -8.342 9.522 1.00 1.11 C ATOM 745 OD1 ASN A 62 12.854 -9.270 9.244 1.00 1.89 O ATOM 746 ND2 ASN A 62 12.502 -7.245 10.139 1.00 1.87 N ATOM 0 H ASN A 62 11.142 -6.179 6.934 1.00 0.24 H new ATOM 0 HA ASN A 62 11.045 -8.370 7.080 1.00 0.30 H new ATOM 0 HB2 ASN A 62 10.046 -7.825 9.890 1.00 0.41 H new ATOM 0 HB3 ASN A 62 10.275 -9.449 9.272 1.00 0.41 H new ATOM 0 HD21 ASN A 62 13.483 -7.145 10.402 1.00 1.87 H new ATOM 0 HD22 ASN A 62 11.839 -6.500 10.351 1.00 1.87 H new ATOM 753 N ILE A 63 8.403 -7.674 6.313 1.00 0.23 N ATOM 754 CA ILE A 63 7.125 -8.023 5.735 1.00 0.24 C ATOM 755 C ILE A 63 7.313 -9.114 4.701 1.00 0.24 C ATOM 756 O ILE A 63 8.299 -9.119 3.960 1.00 0.23 O ATOM 757 CB ILE A 63 6.469 -6.795 5.082 1.00 0.22 C ATOM 758 CG1 ILE A 63 6.277 -5.709 6.133 1.00 0.24 C ATOM 759 CG2 ILE A 63 5.138 -7.161 4.438 1.00 0.26 C ATOM 760 CD1 ILE A 63 6.088 -4.342 5.542 1.00 0.22 C ATOM 0 H ILE A 63 8.851 -6.866 5.881 1.00 0.23 H new ATOM 0 HA ILE A 63 6.471 -8.382 6.530 1.00 0.24 H new ATOM 0 HB ILE A 63 7.123 -6.423 4.293 1.00 0.22 H new ATOM 0 HG12 ILE A 63 5.411 -5.955 6.747 1.00 0.24 H new ATOM 0 HG13 ILE A 63 7.143 -5.695 6.795 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.697 -6.273 3.984 1.00 0.26 H new ATOM 0 HG22 ILE A 63 5.301 -7.918 3.671 1.00 0.26 H new ATOM 0 HG23 ILE A 63 4.462 -7.554 5.198 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.957 -3.614 6.343 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.965 -4.077 4.951 1.00 0.22 H new ATOM 0 HD13 ILE A 63 5.205 -4.341 4.903 1.00 0.22 H new ATOM 772 N LYS A 64 6.372 -10.028 4.653 1.00 0.29 N ATOM 773 CA LYS A 64 6.457 -11.146 3.736 1.00 0.31 C ATOM 774 C LYS A 64 5.679 -10.841 2.466 1.00 0.29 C ATOM 775 O LYS A 64 4.464 -10.644 2.491 1.00 0.31 O ATOM 776 CB LYS A 64 5.958 -12.446 4.387 1.00 0.41 C ATOM 777 CG LYS A 64 4.713 -12.294 5.252 1.00 0.87 C ATOM 778 CD LYS A 64 5.060 -11.940 6.690 1.00 0.85 C ATOM 779 CE LYS A 64 3.815 -11.832 7.552 1.00 1.65 C ATOM 780 NZ LYS A 64 4.142 -11.407 8.938 1.00 2.22 N ATOM 0 H LYS A 64 5.537 -10.021 5.238 1.00 0.29 H new ATOM 0 HA LYS A 64 7.505 -11.294 3.477 1.00 0.31 H new ATOM 0 HB2 LYS A 64 5.750 -13.172 3.601 1.00 0.41 H new ATOM 0 HB3 LYS A 64 6.760 -12.860 4.999 1.00 0.41 H new ATOM 0 HG2 LYS A 64 4.072 -11.519 4.832 1.00 0.87 H new ATOM 0 HG3 LYS A 64 4.143 -13.223 5.234 1.00 0.87 H new ATOM 0 HD2 LYS A 64 5.725 -12.699 7.102 1.00 0.85 H new ATOM 0 HD3 LYS A 64 5.603 -10.995 6.712 1.00 0.85 H new ATOM 0 HE2 LYS A 64 3.124 -11.117 7.105 1.00 1.65 H new ATOM 0 HE3 LYS A 64 3.305 -12.795 7.577 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 3.267 -11.344 9.497 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 4.782 -12.102 9.373 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 4.606 -10.477 8.915 1.00 2.22 H new ATOM 794 N ILE A 65 6.400 -10.816 1.359 1.00 0.26 N ATOM 795 CA ILE A 65 5.838 -10.476 0.059 1.00 0.25 C ATOM 796 C ILE A 65 4.897 -11.580 -0.425 1.00 0.29 C ATOM 797 O ILE A 65 3.912 -11.322 -1.118 1.00 0.27 O ATOM 798 CB ILE A 65 6.962 -10.225 -0.988 1.00 0.25 C ATOM 799 CG1 ILE A 65 7.661 -8.876 -0.757 1.00 0.24 C ATOM 800 CG2 ILE A 65 6.409 -10.256 -2.402 1.00 0.28 C ATOM 801 CD1 ILE A 65 8.398 -8.746 0.563 1.00 0.24 C ATOM 0 H ILE A 65 7.397 -11.032 1.334 1.00 0.26 H new ATOM 0 HA ILE A 65 5.266 -9.555 0.171 1.00 0.25 H new ATOM 0 HB ILE A 65 7.690 -11.027 -0.863 1.00 0.25 H new ATOM 0 HG12 ILE A 65 8.370 -8.709 -1.568 1.00 0.24 H new ATOM 0 HG13 ILE A 65 6.915 -8.084 -0.817 1.00 0.24 H new ATOM 0 HG21 ILE A 65 7.216 -10.078 -3.112 1.00 0.28 H new ATOM 0 HG22 ILE A 65 5.963 -11.231 -2.597 1.00 0.28 H new ATOM 0 HG23 ILE A 65 5.650 -9.481 -2.513 1.00 0.28 H new ATOM 0 HD11 ILE A 65 8.856 -7.759 0.628 1.00 0.24 H new ATOM 0 HD12 ILE A 65 7.695 -8.875 1.386 1.00 0.24 H new ATOM 0 HD13 ILE A 65 9.173 -9.510 0.624 1.00 0.24 H new ATOM 813 N GLY A 66 5.189 -12.809 -0.019 1.00 0.38 N ATOM 814 CA GLY A 66 4.385 -13.943 -0.439 1.00 0.46 C ATOM 815 C GLY A 66 3.055 -14.026 0.285 1.00 0.49 C ATOM 816 O GLY A 66 2.196 -14.832 -0.077 1.00 0.57 O ATOM 0 H GLY A 66 5.970 -13.042 0.595 1.00 0.38 H new ATOM 0 HA2 GLY A 66 4.205 -13.876 -1.512 1.00 0.46 H new ATOM 0 HA3 GLY A 66 4.945 -14.862 -0.266 1.00 0.46 H new ATOM 820 N ASP A 67 2.873 -13.193 1.301 1.00 0.47 N ATOM 821 CA ASP A 67 1.645 -13.206 2.088 1.00 0.52 C ATOM 822 C ASP A 67 0.823 -11.950 1.822 1.00 0.45 C ATOM 823 O ASP A 67 -0.232 -11.735 2.421 1.00 0.53 O ATOM 824 CB ASP A 67 1.975 -13.319 3.580 1.00 0.64 C ATOM 825 CG ASP A 67 0.744 -13.478 4.454 1.00 0.75 C ATOM 826 OD1 ASP A 67 -0.001 -14.464 4.269 1.00 0.86 O ATOM 827 OD2 ASP A 67 0.515 -12.618 5.332 1.00 0.85 O ATOM 0 H ASP A 67 3.559 -12.500 1.600 1.00 0.47 H new ATOM 0 HA ASP A 67 1.054 -14.072 1.792 1.00 0.52 H new ATOM 0 HB2 ASP A 67 2.636 -14.172 3.736 1.00 0.64 H new ATOM 0 HB3 ASP A 67 2.522 -12.430 3.893 1.00 0.64 H new ATOM 832 N LEU A 68 1.303 -11.122 0.908 1.00 0.36 N ATOM 833 CA LEU A 68 0.620 -9.884 0.586 1.00 0.32 C ATOM 834 C LEU A 68 -0.649 -10.151 -0.211 1.00 0.35 C ATOM 835 O LEU A 68 -0.789 -11.189 -0.864 1.00 0.46 O ATOM 836 CB LEU A 68 1.549 -8.944 -0.169 1.00 0.26 C ATOM 837 CG LEU A 68 2.761 -8.464 0.631 1.00 0.26 C ATOM 838 CD1 LEU A 68 3.664 -7.597 -0.228 1.00 0.27 C ATOM 839 CD2 LEU A 68 2.305 -7.703 1.866 1.00 0.35 C ATOM 0 H LEU A 68 2.160 -11.286 0.379 1.00 0.36 H new ATOM 0 HA LEU A 68 0.330 -9.402 1.520 1.00 0.32 H new ATOM 0 HB2 LEU A 68 1.901 -9.449 -1.069 1.00 0.26 H new ATOM 0 HB3 LEU A 68 0.978 -8.074 -0.494 1.00 0.26 H new ATOM 0 HG LEU A 68 3.333 -9.335 0.949 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.519 -7.267 0.361 1.00 0.27 H new ATOM 0 HD12 LEU A 68 4.014 -8.173 -1.085 1.00 0.27 H new ATOM 0 HD13 LEU A 68 3.108 -6.728 -0.578 1.00 0.27 H new ATOM 0 HD21 LEU A 68 3.176 -7.366 2.428 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.712 -6.840 1.563 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.699 -8.357 2.493 1.00 0.35 H new ATOM 851 N LYS A 69 -1.576 -9.205 -0.144 1.00 0.33 N ATOM 852 CA LYS A 69 -2.915 -9.404 -0.679 1.00 0.40 C ATOM 853 C LYS A 69 -3.056 -8.919 -2.126 1.00 0.35 C ATOM 854 O LYS A 69 -2.978 -9.710 -3.063 1.00 0.62 O ATOM 855 CB LYS A 69 -3.932 -8.699 0.216 1.00 0.48 C ATOM 856 CG LYS A 69 -3.910 -9.177 1.660 1.00 0.69 C ATOM 857 CD LYS A 69 -4.954 -8.460 2.504 1.00 1.45 C ATOM 858 CE LYS A 69 -4.942 -8.956 3.942 1.00 1.54 C ATOM 859 NZ LYS A 69 -6.035 -8.354 4.754 1.00 2.01 N ATOM 0 H LYS A 69 -1.424 -8.289 0.278 1.00 0.33 H new ATOM 0 HA LYS A 69 -3.105 -10.477 -0.690 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -3.740 -7.626 0.195 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -4.931 -8.852 -0.193 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -4.092 -10.251 1.691 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -2.920 -9.009 2.084 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -4.764 -7.387 2.486 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -5.943 -8.616 2.072 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -5.041 -10.041 3.951 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -3.981 -8.720 4.398 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -6.186 -8.924 5.610 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -5.773 -7.385 5.025 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -6.911 -8.332 4.194 1.00 2.01 H new ATOM 873 N ASP A 70 -3.275 -7.621 -2.304 1.00 0.22 N ATOM 874 CA ASP A 70 -3.547 -7.067 -3.632 1.00 0.18 C ATOM 875 C ASP A 70 -2.404 -6.188 -4.125 1.00 0.15 C ATOM 876 O ASP A 70 -1.495 -6.656 -4.810 1.00 0.21 O ATOM 877 CB ASP A 70 -4.852 -6.268 -3.623 1.00 0.23 C ATOM 878 CG ASP A 70 -6.079 -7.144 -3.776 1.00 0.69 C ATOM 879 OD1 ASP A 70 -6.554 -7.698 -2.762 1.00 1.07 O ATOM 880 OD2 ASP A 70 -6.581 -7.278 -4.913 1.00 1.09 O ATOM 0 H ASP A 70 -3.270 -6.933 -1.551 1.00 0.22 H new ATOM 0 HA ASP A 70 -3.644 -7.908 -4.319 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -4.924 -5.710 -2.690 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -4.830 -5.537 -4.431 1.00 0.23 H new ATOM 885 N LEU A 71 -2.457 -4.911 -3.788 1.00 0.14 N ATOM 886 CA LEU A 71 -1.381 -3.994 -4.129 1.00 0.13 C ATOM 887 C LEU A 71 -0.682 -3.495 -2.883 1.00 0.13 C ATOM 888 O LEU A 71 -1.149 -3.708 -1.761 1.00 0.15 O ATOM 889 CB LEU A 71 -1.897 -2.768 -4.891 1.00 0.12 C ATOM 890 CG LEU A 71 -2.346 -2.978 -6.339 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.552 -4.082 -7.015 1.00 0.15 C ATOM 892 CD2 LEU A 71 -3.842 -3.243 -6.406 1.00 0.12 C ATOM 0 H LEU A 71 -3.232 -4.485 -3.279 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.690 -4.555 -4.759 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.738 -2.354 -4.334 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -1.110 -2.014 -4.888 1.00 0.12 H new ATOM 0 HG LEU A 71 -2.144 -2.059 -6.889 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -1.898 -4.203 -8.041 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.494 -3.820 -7.017 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.693 -5.017 -6.472 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -4.139 -3.389 -7.444 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -4.079 -4.138 -5.831 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.381 -2.392 -5.991 1.00 0.12 H new ATOM 904 N VAL A 72 0.441 -2.838 -3.099 1.00 0.14 N ATOM 905 CA VAL A 72 1.098 -2.068 -2.062 1.00 0.14 C ATOM 906 C VAL A 72 1.199 -0.637 -2.566 1.00 0.14 C ATOM 907 O VAL A 72 0.942 -0.385 -3.740 1.00 0.16 O ATOM 908 CB VAL A 72 2.505 -2.621 -1.671 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.624 -4.105 -1.977 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.635 -1.824 -2.308 1.00 0.21 C ATOM 0 H VAL A 72 0.923 -2.823 -3.998 1.00 0.14 H new ATOM 0 HA VAL A 72 0.508 -2.132 -1.148 1.00 0.14 H new ATOM 0 HB VAL A 72 2.605 -2.499 -0.593 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.616 -4.457 -1.692 1.00 0.25 H new ATOM 0 HG12 VAL A 72 1.869 -4.654 -1.415 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.473 -4.270 -3.044 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.593 -2.247 -2.006 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.544 -1.868 -3.393 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.577 -0.786 -1.981 1.00 0.21 H new ATOM 920 N GLY A 73 1.545 0.296 -1.711 1.00 0.15 N ATOM 921 CA GLY A 73 1.629 1.670 -2.147 1.00 0.18 C ATOM 922 C GLY A 73 2.832 2.380 -1.581 1.00 0.22 C ATOM 923 O GLY A 73 3.046 2.364 -0.372 1.00 0.37 O ATOM 0 H GLY A 73 1.769 0.135 -0.729 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.671 1.701 -3.236 1.00 0.18 H new ATOM 0 HA3 GLY A 73 0.724 2.199 -1.848 1.00 0.18 H new ATOM 927 N LEU A 74 3.631 2.994 -2.442 1.00 0.15 N ATOM 928 CA LEU A 74 4.792 3.729 -1.968 1.00 0.15 C ATOM 929 C LEU A 74 4.423 5.184 -1.709 1.00 0.14 C ATOM 930 O LEU A 74 3.690 5.800 -2.490 1.00 0.16 O ATOM 931 CB LEU A 74 6.018 3.586 -2.916 1.00 0.20 C ATOM 932 CG LEU A 74 5.995 4.289 -4.296 1.00 0.22 C ATOM 933 CD1 LEU A 74 4.720 4.004 -5.061 1.00 0.24 C ATOM 934 CD2 LEU A 74 6.231 5.789 -4.169 1.00 0.29 C ATOM 0 H LEU A 74 3.500 2.998 -3.454 1.00 0.15 H new ATOM 0 HA LEU A 74 5.105 3.287 -1.022 1.00 0.15 H new ATOM 0 HB2 LEU A 74 6.893 3.950 -2.377 1.00 0.20 H new ATOM 0 HB3 LEU A 74 6.173 2.522 -3.093 1.00 0.20 H new ATOM 0 HG LEU A 74 6.820 3.869 -4.871 1.00 0.22 H new ATOM 0 HD11 LEU A 74 4.750 4.518 -6.022 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.627 2.931 -5.226 1.00 0.24 H new ATOM 0 HD13 LEU A 74 3.864 4.358 -4.486 1.00 0.24 H new ATOM 0 HD21 LEU A 74 6.208 6.246 -5.158 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.451 6.229 -3.548 1.00 0.29 H new ATOM 0 HD23 LEU A 74 7.204 5.967 -3.710 1.00 0.29 H new ATOM 946 N ASN A 75 4.901 5.696 -0.577 1.00 0.18 N ATOM 947 CA ASN A 75 4.643 7.073 -0.141 1.00 0.20 C ATOM 948 C ASN A 75 3.153 7.395 -0.212 1.00 0.22 C ATOM 949 O ASN A 75 2.740 8.411 -0.774 1.00 0.28 O ATOM 950 CB ASN A 75 5.432 8.083 -0.978 1.00 0.25 C ATOM 951 CG ASN A 75 6.920 7.797 -1.033 1.00 0.91 C ATOM 952 OD1 ASN A 75 7.567 8.040 -2.053 1.00 1.85 O ATOM 953 ND2 ASN A 75 7.481 7.311 0.062 1.00 0.92 N ATOM 0 H ASN A 75 5.483 5.165 0.071 1.00 0.18 H new ATOM 0 HA ASN A 75 4.974 7.152 0.894 1.00 0.20 H new ATOM 0 HB2 ASN A 75 5.034 8.090 -1.993 1.00 0.25 H new ATOM 0 HB3 ASN A 75 5.278 9.081 -0.568 1.00 0.25 H new ATOM 0 HD21 ASN A 75 8.484 7.124 0.082 1.00 0.92 H new ATOM 0 HD22 ASN A 75 6.911 7.123 0.887 1.00 0.92 H new ATOM 960 N CYS A 76 2.354 6.512 0.358 1.00 0.24 N ATOM 961 CA CYS A 76 0.912 6.627 0.308 1.00 0.28 C ATOM 962 C CYS A 76 0.404 7.480 1.463 1.00 0.33 C ATOM 963 O CYS A 76 0.923 7.421 2.577 1.00 0.39 O ATOM 964 CB CYS A 76 0.293 5.232 0.350 1.00 0.33 C ATOM 965 SG CYS A 76 -1.410 5.145 -0.277 1.00 1.12 S ATOM 0 H CYS A 76 2.689 5.695 0.869 1.00 0.24 H new ATOM 0 HA CYS A 76 0.621 7.117 -0.621 1.00 0.28 H new ATOM 0 HB2 CYS A 76 0.916 4.554 -0.233 1.00 0.33 H new ATOM 0 HB3 CYS A 76 0.307 4.873 1.379 1.00 0.33 H new ATOM 970 N SER A 77 -0.603 8.278 1.181 1.00 0.35 N ATOM 971 CA SER A 77 -1.141 9.219 2.154 1.00 0.39 C ATOM 972 C SER A 77 -2.566 8.840 2.555 1.00 0.38 C ATOM 973 O SER A 77 -3.466 8.835 1.717 1.00 0.37 O ATOM 974 CB SER A 77 -1.129 10.632 1.569 1.00 0.43 C ATOM 975 OG SER A 77 0.174 10.998 1.139 1.00 1.26 O ATOM 0 H SER A 77 -1.074 8.297 0.276 1.00 0.35 H new ATOM 0 HA SER A 77 -0.513 9.185 3.045 1.00 0.39 H new ATOM 0 HB2 SER A 77 -1.821 10.687 0.729 1.00 0.43 H new ATOM 0 HB3 SER A 77 -1.481 11.342 2.318 1.00 0.43 H new ATOM 0 HG SER A 77 0.153 11.905 0.768 1.00 1.26 H new ATOM 981 N PRO A 78 -2.786 8.499 3.833 1.00 0.44 N ATOM 982 CA PRO A 78 -4.123 8.191 4.350 1.00 0.46 C ATOM 983 C PRO A 78 -5.048 9.406 4.310 1.00 0.47 C ATOM 984 O PRO A 78 -4.684 10.494 4.755 1.00 0.54 O ATOM 985 CB PRO A 78 -3.870 7.764 5.803 1.00 0.56 C ATOM 986 CG PRO A 78 -2.410 7.470 5.879 1.00 0.61 C ATOM 987 CD PRO A 78 -1.755 8.368 4.873 1.00 0.56 C ATOM 0 HA PRO A 78 -4.619 7.426 3.753 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -4.149 8.555 6.499 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -4.462 6.887 6.064 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -2.025 7.660 6.881 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -2.211 6.422 5.655 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -1.491 9.334 5.304 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.837 7.932 4.479 1.00 0.56 H new ATOM 995 N LEU A 79 -6.235 9.219 3.752 1.00 0.44 N ATOM 996 CA LEU A 79 -7.231 10.274 3.689 1.00 0.49 C ATOM 997 C LEU A 79 -8.268 10.066 4.783 1.00 0.57 C ATOM 998 O LEU A 79 -9.262 9.372 4.575 1.00 0.60 O ATOM 999 CB LEU A 79 -7.954 10.294 2.330 1.00 0.46 C ATOM 1000 CG LEU A 79 -7.076 10.291 1.070 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -5.894 11.232 1.208 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -6.626 8.890 0.735 1.00 0.86 C ATOM 0 H LEU A 79 -6.532 8.338 3.333 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.712 11.223 3.823 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -8.613 9.427 2.285 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.589 11.179 2.298 1.00 0.46 H new ATOM 0 HG LEU A 79 -7.683 10.658 0.242 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -5.297 11.202 0.297 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -6.255 12.247 1.372 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -5.280 10.924 2.054 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -6.005 8.912 -0.161 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -6.049 8.485 1.566 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -7.498 8.261 0.557 1.00 0.86 H new ATOM 1143 N ALA A 91 -3.610 11.872 -6.125 1.00 0.54 N ATOM 1144 CA ALA A 91 -2.920 10.718 -6.685 1.00 0.45 C ATOM 1145 C ALA A 91 -3.885 9.538 -6.808 1.00 0.39 C ATOM 1146 O ALA A 91 -5.104 9.732 -6.853 1.00 0.47 O ATOM 1147 CB ALA A 91 -1.710 10.351 -5.835 1.00 0.45 C ATOM 0 HA ALA A 91 -2.561 10.973 -7.682 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -1.208 9.487 -6.270 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -1.019 11.193 -5.803 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -2.036 10.110 -4.823 1.00 0.45 H new ATOM 1153 N GLN A 92 -3.357 8.326 -6.863 1.00 0.29 N ATOM 1154 CA GLN A 92 -4.186 7.155 -7.024 1.00 0.26 C ATOM 1155 C GLN A 92 -4.781 6.757 -5.678 1.00 0.22 C ATOM 1156 O GLN A 92 -4.092 6.736 -4.663 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.369 6.028 -7.663 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.540 4.681 -7.005 1.00 0.24 C ATOM 1159 CD GLN A 92 -3.122 3.540 -7.899 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -3.692 2.455 -7.827 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -2.126 3.768 -8.740 1.00 0.78 N ATOM 0 H GLN A 92 -2.358 8.133 -6.798 1.00 0.29 H new ATOM 0 HA GLN A 92 -5.018 7.371 -7.694 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -3.649 5.944 -8.713 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -2.314 6.300 -7.635 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -2.953 4.652 -6.087 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.584 4.550 -6.720 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -1.681 4.685 -8.766 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -1.804 3.026 -9.362 1.00 0.78 H new ATOM 1170 N THR A 93 -6.068 6.467 -5.663 1.00 0.18 N ATOM 1171 CA THR A 93 -6.768 6.241 -4.416 1.00 0.17 C ATOM 1172 C THR A 93 -7.169 4.779 -4.266 1.00 0.17 C ATOM 1173 O THR A 93 -7.936 4.240 -5.067 1.00 0.21 O ATOM 1174 CB THR A 93 -8.010 7.138 -4.329 1.00 0.22 C ATOM 1175 OG1 THR A 93 -7.780 8.331 -5.088 1.00 0.39 O ATOM 1176 CG2 THR A 93 -8.294 7.516 -2.884 1.00 0.29 C ATOM 0 H THR A 93 -6.647 6.383 -6.498 1.00 0.18 H new ATOM 0 HA THR A 93 -6.089 6.494 -3.602 1.00 0.17 H new ATOM 0 HB THR A 93 -8.867 6.594 -4.727 1.00 0.22 H new ATOM 0 HG1 THR A 93 -8.571 8.908 -5.038 1.00 0.39 H new ATOM 0 HG21 THR A 93 -9.178 8.152 -2.841 1.00 0.29 H new ATOM 0 HG22 THR A 93 -8.468 6.613 -2.299 1.00 0.29 H new ATOM 0 HG23 THR A 93 -7.439 8.054 -2.474 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.634 4.142 -3.238 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.897 2.736 -2.979 1.00 0.16 C ATOM 1186 C VAL A 94 -7.269 2.512 -1.521 1.00 0.19 C ATOM 1187 O VAL A 94 -7.071 3.379 -0.670 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.674 1.859 -3.315 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.492 1.720 -4.817 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.422 2.433 -2.675 1.00 0.18 C ATOM 0 H VAL A 94 -6.009 4.582 -2.563 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.730 2.449 -3.621 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.850 0.863 -2.908 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.622 1.096 -5.022 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.379 1.258 -5.250 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -5.344 2.706 -5.258 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.567 1.804 -2.921 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -4.251 3.441 -3.051 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.549 2.466 -1.593 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.811 1.343 -1.244 1.00 0.20 N ATOM 1201 CA CYS A 95 -8.147 0.953 0.111 1.00 0.24 C ATOM 1202 C CYS A 95 -7.201 -0.155 0.540 1.00 0.20 C ATOM 1203 O CYS A 95 -7.141 -1.198 -0.100 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.602 0.483 0.196 1.00 0.29 C ATOM 1205 SG CYS A 95 -10.191 0.189 1.894 1.00 0.71 S ATOM 0 H CYS A 95 -8.030 0.639 -1.949 1.00 0.20 H new ATOM 0 HA CYS A 95 -8.041 1.809 0.777 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -10.242 1.230 -0.275 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.709 -0.437 -0.379 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.430 -0.202 1.862 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.456 0.076 1.603 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.381 -0.825 1.986 1.00 0.21 C ATOM 1212 C CYS A 96 -5.645 -1.431 3.355 1.00 0.22 C ATOM 1213 O CYS A 96 -6.310 -0.829 4.198 1.00 0.33 O ATOM 1214 CB CYS A 96 -4.055 -0.064 1.960 1.00 0.27 C ATOM 1215 SG CYS A 96 -3.786 0.860 0.408 1.00 0.61 S ATOM 0 H CYS A 96 -6.574 0.880 2.219 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.328 -1.649 1.275 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -4.026 0.631 2.799 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -3.236 -0.769 2.102 1.00 0.27 H new ATOM 1220 N THR A 97 -5.120 -2.636 3.562 1.00 0.20 N ATOM 1221 CA THR A 97 -5.410 -3.408 4.757 1.00 0.24 C ATOM 1222 C THR A 97 -4.583 -2.901 5.932 1.00 0.25 C ATOM 1223 O THR A 97 -5.008 -2.987 7.083 1.00 0.32 O ATOM 1224 CB THR A 97 -5.151 -4.921 4.521 1.00 0.29 C ATOM 1225 OG1 THR A 97 -5.690 -5.702 5.594 1.00 0.38 O ATOM 1226 CG2 THR A 97 -3.665 -5.221 4.386 1.00 0.28 C ATOM 0 H THR A 97 -4.487 -3.098 2.909 1.00 0.20 H new ATOM 0 HA THR A 97 -6.466 -3.280 4.994 1.00 0.24 H new ATOM 0 HB THR A 97 -5.648 -5.187 3.588 1.00 0.29 H new ATOM 0 HG1 THR A 97 -5.827 -5.130 6.378 1.00 0.38 H new ATOM 0 HG21 THR A 97 -3.523 -6.289 4.222 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.257 -4.667 3.541 1.00 0.28 H new ATOM 0 HG23 THR A 97 -3.149 -4.922 5.299 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.416 -2.345 5.624 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.516 -1.807 6.640 1.00 0.24 C ATOM 1236 C ASN A 98 -1.649 -0.714 6.039 1.00 0.21 C ATOM 1237 O ASN A 98 -1.541 -0.603 4.814 1.00 0.23 O ATOM 1238 CB ASN A 98 -1.607 -2.898 7.232 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.310 -3.805 8.226 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -2.862 -4.842 7.858 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -2.278 -3.429 9.494 1.00 0.63 N ATOM 0 H ASN A 98 -3.068 -2.254 4.669 1.00 0.22 H new ATOM 0 HA ASN A 98 -3.134 -1.401 7.441 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -1.207 -3.505 6.420 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -0.758 -2.424 7.724 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -2.722 -4.006 10.208 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -1.810 -2.562 9.757 1.00 0.63 H new ATOM 1248 N THR A 99 -1.039 0.084 6.898 1.00 0.23 N ATOM 1249 CA THR A 99 -0.112 1.110 6.460 1.00 0.23 C ATOM 1250 C THR A 99 1.204 0.991 7.213 1.00 0.22 C ATOM 1251 O THR A 99 1.228 0.888 8.442 1.00 0.26 O ATOM 1252 CB THR A 99 -0.698 2.531 6.629 1.00 0.31 C ATOM 1253 OG1 THR A 99 0.305 3.521 6.358 1.00 0.40 O ATOM 1254 CG2 THR A 99 -1.270 2.744 8.026 1.00 0.42 C ATOM 0 H THR A 99 -1.171 0.040 7.908 1.00 0.23 H new ATOM 0 HA THR A 99 0.067 0.954 5.396 1.00 0.23 H new ATOM 0 HB THR A 99 -1.513 2.635 5.912 1.00 0.31 H new ATOM 0 HG1 THR A 99 -0.080 4.415 6.467 1.00 0.40 H new ATOM 0 HG21 THR A 99 -1.672 3.754 8.104 1.00 0.42 H new ATOM 0 HG22 THR A 99 -2.066 2.022 8.207 1.00 0.42 H new ATOM 0 HG23 THR A 99 -0.482 2.609 8.766 1.00 0.42 H new ATOM 1262 N TYR A 100 2.293 0.994 6.468 1.00 0.24 N ATOM 1263 CA TYR A 100 3.615 0.838 7.035 1.00 0.29 C ATOM 1264 C TYR A 100 4.477 2.058 6.740 1.00 0.26 C ATOM 1265 O TYR A 100 4.381 2.655 5.662 1.00 0.25 O ATOM 1266 CB TYR A 100 4.260 -0.423 6.462 1.00 0.41 C ATOM 1267 CG TYR A 100 3.778 -1.703 7.105 1.00 0.32 C ATOM 1268 CD1 TYR A 100 4.282 -2.116 8.331 1.00 0.71 C ATOM 1269 CD2 TYR A 100 2.818 -2.495 6.487 1.00 0.58 C ATOM 1270 CE1 TYR A 100 3.845 -3.285 8.923 1.00 0.77 C ATOM 1271 CE2 TYR A 100 2.376 -3.666 7.075 1.00 0.61 C ATOM 1272 CZ TYR A 100 2.887 -4.059 8.280 1.00 0.47 C ATOM 1273 OH TYR A 100 2.457 -5.222 8.881 1.00 0.62 O ATOM 0 H TYR A 100 2.284 1.105 5.454 1.00 0.24 H new ATOM 0 HA TYR A 100 3.531 0.744 8.118 1.00 0.29 H new ATOM 0 HB2 TYR A 100 4.060 -0.468 5.392 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.341 -0.353 6.581 1.00 0.41 H new ATOM 0 HD1 TYR A 100 5.027 -1.514 8.830 1.00 0.71 H new ATOM 0 HD2 TYR A 100 2.411 -2.192 5.534 1.00 0.58 H new ATOM 0 HE1 TYR A 100 4.245 -3.595 9.877 1.00 0.77 H new ATOM 0 HE2 TYR A 100 1.628 -4.269 6.582 1.00 0.61 H new ATOM 0 HH TYR A 100 1.786 -5.655 8.313 1.00 0.62 H new ATOM 1283 N GLN A 101 5.299 2.443 7.714 1.00 0.28 N ATOM 1284 CA GLN A 101 6.254 3.537 7.537 1.00 0.28 C ATOM 1285 C GLN A 101 5.553 4.859 7.236 1.00 0.30 C ATOM 1286 O GLN A 101 6.068 5.685 6.481 1.00 0.34 O ATOM 1287 CB GLN A 101 7.227 3.199 6.409 1.00 0.25 C ATOM 1288 CG GLN A 101 8.364 2.286 6.826 1.00 0.27 C ATOM 1289 CD GLN A 101 9.431 3.009 7.626 1.00 0.31 C ATOM 1290 OE1 GLN A 101 10.104 2.417 8.468 1.00 0.80 O ATOM 1291 NE2 GLN A 101 9.584 4.298 7.367 1.00 0.67 N ATOM 0 H GLN A 101 5.323 2.012 8.638 1.00 0.28 H new ATOM 0 HA GLN A 101 6.800 3.655 8.473 1.00 0.28 H new ATOM 0 HB2 GLN A 101 6.675 2.726 5.597 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.645 4.125 6.014 1.00 0.25 H new ATOM 0 HG2 GLN A 101 7.965 1.464 7.420 1.00 0.27 H new ATOM 0 HG3 GLN A 101 8.817 1.847 5.937 1.00 0.27 H new ATOM 0 HE21 GLN A 101 9.003 4.748 6.660 1.00 0.67 H new ATOM 0 HE22 GLN A 101 10.283 4.841 7.875 1.00 0.67 H new ATOM 1300 N HIS A 102 4.367 5.038 7.814 1.00 0.35 N ATOM 1301 CA HIS A 102 3.559 6.249 7.625 1.00 0.40 C ATOM 1302 C HIS A 102 3.125 6.432 6.171 1.00 0.34 C ATOM 1303 O HIS A 102 2.546 7.459 5.820 1.00 0.38 O ATOM 1304 CB HIS A 102 4.295 7.507 8.106 1.00 0.49 C ATOM 1305 CG HIS A 102 4.281 7.689 9.592 1.00 1.01 C ATOM 1306 ND1 HIS A 102 3.192 8.179 10.279 1.00 1.49 N ATOM 1307 CD2 HIS A 102 5.230 7.443 10.524 1.00 1.41 C ATOM 1308 CE1 HIS A 102 3.473 8.228 11.567 1.00 2.12 C ATOM 1309 NE2 HIS A 102 4.703 7.788 11.743 1.00 2.09 N ATOM 0 H HIS A 102 3.935 4.348 8.429 1.00 0.35 H new ATOM 0 HA HIS A 102 2.666 6.112 8.235 1.00 0.40 H new ATOM 0 HB2 HIS A 102 5.329 7.463 7.765 1.00 0.49 H new ATOM 0 HB3 HIS A 102 3.842 8.382 7.639 1.00 0.49 H new ATOM 0 HD2 HIS A 102 6.219 7.048 10.342 1.00 1.41 H new ATOM 0 HE1 HIS A 102 2.808 8.571 12.346 1.00 2.12 H new ATOM 0 HE2 HIS A 102 5.185 7.716 12.639 1.00 2.09 H new ATOM 1318 N GLY A 103 3.402 5.447 5.330 1.00 0.28 N ATOM 1319 CA GLY A 103 2.946 5.519 3.963 1.00 0.25 C ATOM 1320 C GLY A 103 3.970 5.033 2.961 1.00 0.22 C ATOM 1321 O GLY A 103 3.601 4.664 1.849 1.00 0.22 O ATOM 0 H GLY A 103 3.930 4.607 5.569 1.00 0.28 H new ATOM 0 HA2 GLY A 103 2.037 4.926 3.859 1.00 0.25 H new ATOM 0 HA3 GLY A 103 2.682 6.550 3.730 1.00 0.25 H new ATOM 1325 N LEU A 104 5.253 5.036 3.339 1.00 0.22 N ATOM 1326 CA LEU A 104 6.322 4.606 2.427 1.00 0.22 C ATOM 1327 C LEU A 104 5.985 3.255 1.807 1.00 0.19 C ATOM 1328 O LEU A 104 6.222 3.028 0.623 1.00 0.21 O ATOM 1329 CB LEU A 104 7.672 4.499 3.144 1.00 0.26 C ATOM 1330 CG LEU A 104 8.086 5.694 4.003 1.00 0.31 C ATOM 1331 CD1 LEU A 104 9.550 5.582 4.385 1.00 0.36 C ATOM 1332 CD2 LEU A 104 7.830 7.006 3.289 1.00 0.34 C ATOM 0 H LEU A 104 5.576 5.328 4.261 1.00 0.22 H new ATOM 0 HA LEU A 104 6.399 5.364 1.648 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.651 3.613 3.779 1.00 0.26 H new ATOM 0 HB3 LEU A 104 8.445 4.335 2.393 1.00 0.26 H new ATOM 0 HG LEU A 104 7.478 5.682 4.908 1.00 0.31 H new ATOM 0 HD11 LEU A 104 9.833 6.439 4.997 1.00 0.36 H new ATOM 0 HD12 LEU A 104 9.709 4.664 4.951 1.00 0.36 H new ATOM 0 HD13 LEU A 104 10.161 5.563 3.483 1.00 0.36 H new ATOM 0 HD21 LEU A 104 8.136 7.834 3.929 1.00 0.34 H new ATOM 0 HD22 LEU A 104 8.402 7.033 2.362 1.00 0.34 H new ATOM 0 HD23 LEU A 104 6.768 7.096 3.063 1.00 0.34 H new ATOM 1344 N VAL A 105 5.441 2.366 2.625 1.00 0.19 N ATOM 1345 CA VAL A 105 4.958 1.073 2.163 1.00 0.19 C ATOM 1346 C VAL A 105 3.549 0.826 2.669 1.00 0.20 C ATOM 1347 O VAL A 105 3.295 0.798 3.867 1.00 0.41 O ATOM 1348 CB VAL A 105 5.873 -0.078 2.617 1.00 0.26 C ATOM 1349 CG1 VAL A 105 6.978 -0.300 1.609 1.00 0.86 C ATOM 1350 CG2 VAL A 105 6.473 0.213 3.980 1.00 0.69 C ATOM 0 H VAL A 105 5.322 2.520 3.626 1.00 0.19 H new ATOM 0 HA VAL A 105 4.961 1.099 1.073 1.00 0.19 H new ATOM 0 HB VAL A 105 5.267 -0.981 2.689 1.00 0.26 H new ATOM 0 HG11 VAL A 105 7.617 -1.117 1.944 1.00 0.86 H new ATOM 0 HG12 VAL A 105 6.543 -0.552 0.642 1.00 0.86 H new ATOM 0 HG13 VAL A 105 7.572 0.609 1.514 1.00 0.86 H new ATOM 0 HG21 VAL A 105 7.116 -0.615 4.279 1.00 0.69 H new ATOM 0 HG22 VAL A 105 7.061 1.129 3.930 1.00 0.69 H new ATOM 0 HG23 VAL A 105 5.674 0.334 4.711 1.00 0.69 H new ATOM 1360 N ASN A 106 2.637 0.671 1.747 1.00 0.22 N ATOM 1361 CA ASN A 106 1.249 0.404 2.073 1.00 0.24 C ATOM 1362 C ASN A 106 0.908 -0.996 1.597 1.00 0.23 C ATOM 1363 O ASN A 106 1.527 -1.472 0.664 1.00 0.29 O ATOM 1364 CB ASN A 106 0.365 1.449 1.397 1.00 0.37 C ATOM 1365 CG ASN A 106 -0.627 2.072 2.354 1.00 0.51 C ATOM 1366 OD1 ASN A 106 -0.380 2.161 3.555 1.00 0.91 O ATOM 1367 ND2 ASN A 106 -1.743 2.530 1.827 1.00 0.88 N ATOM 0 H ASN A 106 2.828 0.725 0.747 1.00 0.22 H new ATOM 0 HA ASN A 106 1.081 0.463 3.148 1.00 0.24 H new ATOM 0 HB2 ASN A 106 0.993 2.231 0.970 1.00 0.37 H new ATOM 0 HB3 ASN A 106 -0.174 0.985 0.571 1.00 0.37 H new ATOM 0 HD21 ASN A 106 -2.441 2.978 2.421 1.00 0.88 H new ATOM 0 HD22 ASN A 106 -1.910 2.436 0.825 1.00 0.88 H new ATOM 1374 N VAL A 107 -0.040 -1.672 2.233 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.321 -3.061 1.865 1.00 0.21 C ATOM 1376 C VAL A 107 -1.808 -3.359 1.757 1.00 0.20 C ATOM 1377 O VAL A 107 -2.632 -2.737 2.427 1.00 0.21 O ATOM 1378 CB VAL A 107 0.296 -4.064 2.858 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.808 -4.129 2.701 1.00 0.30 C ATOM 1380 CG2 VAL A 107 -0.074 -3.704 4.286 1.00 0.27 C ATOM 0 H VAL A 107 -0.616 -1.298 2.987 1.00 0.20 H new ATOM 0 HA VAL A 107 0.138 -3.182 0.884 1.00 0.21 H new ATOM 0 HB VAL A 107 -0.111 -5.050 2.633 1.00 0.26 H new ATOM 0 HG11 VAL A 107 2.217 -4.845 3.414 1.00 0.30 H new ATOM 0 HG12 VAL A 107 2.055 -4.445 1.687 1.00 0.30 H new ATOM 0 HG13 VAL A 107 2.236 -3.144 2.889 1.00 0.30 H new ATOM 0 HG21 VAL A 107 0.372 -4.425 4.970 1.00 0.27 H new ATOM 0 HG22 VAL A 107 0.298 -2.706 4.518 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.158 -3.722 4.396 1.00 0.27 H new ATOM 1390 N GLY A 108 -2.129 -4.337 0.914 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.500 -4.781 0.747 1.00 0.20 C ATOM 1392 C GLY A 108 -4.364 -3.708 0.139 1.00 0.15 C ATOM 1393 O GLY A 108 -5.451 -3.421 0.635 1.00 0.16 O ATOM 0 H GLY A 108 -1.452 -4.835 0.336 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.521 -5.667 0.113 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -3.909 -5.072 1.715 1.00 0.20 H new ATOM 1397 N CYS A 109 -3.884 -3.125 -0.942 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.539 -1.977 -1.541 1.00 0.13 C ATOM 1399 C CYS A 109 -5.418 -2.386 -2.708 1.00 0.13 C ATOM 1400 O CYS A 109 -4.974 -3.076 -3.619 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.490 -0.972 -2.005 1.00 0.16 C ATOM 1402 SG CYS A 109 -2.479 -0.279 -0.651 1.00 0.43 S ATOM 0 H CYS A 109 -3.039 -3.429 -1.426 1.00 0.13 H new ATOM 0 HA CYS A 109 -5.178 -1.518 -0.787 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.831 -1.456 -2.726 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -3.989 -0.156 -2.527 1.00 0.16 H new ATOM 1407 N THR A 110 -6.673 -1.977 -2.651 1.00 0.16 N ATOM 1408 CA THR A 110 -7.615 -2.206 -3.729 1.00 0.19 C ATOM 1409 C THR A 110 -8.141 -0.873 -4.255 1.00 0.20 C ATOM 1410 O THR A 110 -8.602 -0.039 -3.474 1.00 0.21 O ATOM 1411 CB THR A 110 -8.797 -3.071 -3.251 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.317 -2.556 -2.014 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.376 -4.519 -3.064 1.00 0.30 C ATOM 0 H THR A 110 -7.067 -1.476 -1.854 1.00 0.16 H new ATOM 0 HA THR A 110 -7.095 -2.735 -4.528 1.00 0.19 H new ATOM 0 HB THR A 110 -9.572 -3.033 -4.016 1.00 0.24 H new ATOM 0 HG1 THR A 110 -10.069 -3.111 -1.719 1.00 0.25 H new ATOM 0 HG21 THR A 110 -9.230 -5.106 -2.726 1.00 0.30 H new ATOM 0 HG22 THR A 110 -8.014 -4.918 -4.012 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.581 -4.574 -2.320 1.00 0.30 H new ATOM 1421 N PRO A 111 -8.031 -0.637 -5.574 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.549 0.580 -6.219 1.00 0.25 C ATOM 1423 C PRO A 111 -9.994 0.872 -5.830 1.00 0.28 C ATOM 1424 O PRO A 111 -10.918 0.153 -6.223 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.435 0.264 -7.709 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.313 -0.713 -7.801 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.371 -1.534 -6.543 1.00 0.32 C ATOM 0 HA PRO A 111 -7.998 1.472 -5.920 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.362 -0.159 -8.097 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -8.227 1.162 -8.290 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.417 -1.344 -8.683 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.355 -0.200 -7.888 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -7.938 -2.453 -6.690 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -6.375 -1.824 -6.207 1.00 0.32 H new ATOM 1435 N ILE A 112 -10.176 1.926 -5.049 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.480 2.272 -4.512 1.00 0.36 C ATOM 1437 C ILE A 112 -12.102 3.419 -5.299 1.00 0.52 C ATOM 1438 O ILE A 112 -11.424 4.389 -5.651 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.387 2.662 -3.013 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -12.766 3.037 -2.454 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.411 3.811 -2.815 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -12.745 3.462 -0.998 1.00 0.59 C ATOM 0 H ILE A 112 -9.428 2.561 -4.772 1.00 0.29 H new ATOM 0 HA ILE A 112 -12.113 1.390 -4.604 1.00 0.36 H new ATOM 0 HB ILE A 112 -11.020 1.794 -2.466 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -13.182 3.847 -3.053 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.436 2.184 -2.564 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.361 4.068 -1.757 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.422 3.512 -3.163 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -10.749 4.678 -3.383 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -13.756 3.711 -0.677 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -12.361 2.646 -0.386 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -12.103 4.335 -0.883 1.00 0.59 H new