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 -120:sc= 1.2 USER MOD Set 1.2: A 92 GLN : amide:sc= 0.536 K(o=1.7,f=-2.5) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 180:sc= -0.775 USER MOD Single : A 42 ASN : amide:sc= -0.0279 K(o=-0.028,f=-1.7!) USER MOD Single : A 43 LYS NZ :NH3+ 169:sc= 1.22 (180deg=0.971) USER MOD Single : A 47 SER OG : rot 180:sc= -0.554 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -0.129 X(o=-0.13,f=-0.13) USER MOD Single : A 52 LYS NZ :NH3+ -165:sc= -0.0137 (180deg=-0.174) USER MOD Single : A 54 THR OG1 : rot -160:sc= 0 USER MOD Single : A 55 THR OG1 : rot 72:sc= 1.19 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 153:sc= 1.22 (180deg=0.948) USER MOD Single : A 69 LYS NZ :NH3+ -169:sc= 0.292 (180deg=0.0857) USER MOD Single : A 75 ASN : amide:sc= -1.46 K(o=-1.5,f=-0.11) USER MOD Single : A 77 SER OG : rot 130:sc= -2.87! 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 97 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 ASN : amide:sc= -0.244 K(o=-0.24,f=-1.8!) USER MOD Single : A 99 THR OG1 : rot 14:sc= -0.106 USER MOD Single : A 100 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 GLN : amide:sc= -3.74! C(o=-3.7!,f=-2.2!) USER MOD Single : A 102 HIS : no HD1:sc= 0 X(o=0,f=-0.0016) USER MOD Single : A 106 ASN : amide:sc= -3.36! C(o=-3.4!,f=-6.2!) USER MOD Single : A 110 THR OG1 : rot 41:sc=0.000483 USER MOD ----------------------------------------------------------------- ATOM 373 N VAL A 38 -9.125 5.184 3.476 1.00 0.59 N ATOM 374 CA VAL A 38 -8.572 5.173 2.135 1.00 0.45 C ATOM 375 C VAL A 38 -7.137 5.690 2.152 1.00 0.36 C ATOM 376 O VAL A 38 -6.708 6.321 3.113 1.00 0.41 O ATOM 377 CB VAL A 38 -9.447 6.021 1.181 1.00 0.41 C ATOM 378 CG1 VAL A 38 -8.932 5.983 -0.247 1.00 0.35 C ATOM 379 CG2 VAL A 38 -10.878 5.534 1.223 1.00 0.54 C ATOM 0 HA VAL A 38 -8.565 4.146 1.769 1.00 0.45 H new ATOM 0 HB VAL A 38 -9.399 7.055 1.523 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -9.576 6.591 -0.882 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -7.916 6.376 -0.278 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -8.934 4.954 -0.607 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.487 6.136 0.549 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -10.916 4.490 0.912 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -11.263 5.624 2.239 1.00 0.54 H new ATOM 389 N TYR A 39 -6.386 5.385 1.112 1.00 0.31 N ATOM 390 CA TYR A 39 -5.024 5.867 0.986 1.00 0.28 C ATOM 391 C TYR A 39 -4.778 6.361 -0.433 1.00 0.24 C ATOM 392 O TYR A 39 -5.265 5.778 -1.403 1.00 0.28 O ATOM 393 CB TYR A 39 -4.016 4.770 1.336 1.00 0.33 C ATOM 394 CG TYR A 39 -4.109 4.268 2.765 1.00 0.34 C ATOM 395 CD1 TYR A 39 -5.084 3.352 3.141 1.00 0.75 C ATOM 396 CD2 TYR A 39 -3.226 4.716 3.739 1.00 0.53 C ATOM 397 CE1 TYR A 39 -5.172 2.898 4.445 1.00 0.78 C ATOM 398 CE2 TYR A 39 -3.309 4.266 5.043 1.00 0.57 C ATOM 399 CZ TYR A 39 -4.281 3.333 5.383 1.00 0.46 C ATOM 400 OH TYR A 39 -4.366 2.915 6.694 1.00 0.52 O ATOM 0 H TYR A 39 -6.699 4.801 0.336 1.00 0.31 H new ATOM 0 HA TYR A 39 -4.889 6.691 1.687 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -4.162 3.929 0.658 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -3.009 5.149 1.161 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -5.784 2.989 2.403 1.00 0.75 H new ATOM 0 HD2 TYR A 39 -2.460 5.429 3.472 1.00 0.53 H new ATOM 0 HE1 TYR A 39 -5.947 2.198 4.721 1.00 0.78 H new ATOM 0 HE2 TYR A 39 -2.624 4.636 5.792 1.00 0.57 H new ATOM 0 HH TYR A 39 -3.647 3.328 7.216 1.00 0.52 H new ATOM 410 N CYS A 40 -4.035 7.442 -0.551 1.00 0.22 N ATOM 411 CA CYS A 40 -3.750 8.028 -1.844 1.00 0.22 C ATOM 412 C CYS A 40 -2.299 7.756 -2.231 1.00 0.22 C ATOM 413 O CYS A 40 -1.373 8.319 -1.651 1.00 0.30 O ATOM 414 CB CYS A 40 -4.032 9.532 -1.795 1.00 0.30 C ATOM 415 SG CYS A 40 -4.075 10.351 -3.418 1.00 0.82 S ATOM 0 H CYS A 40 -3.616 7.935 0.238 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.392 7.578 -2.601 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -4.988 9.692 -1.297 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -3.269 10.011 -1.182 1.00 0.30 H new ATOM 0 HG CYS A 40 -4.322 11.617 -3.259 1.00 0.82 H new ATOM 420 N CYS A 41 -2.103 6.872 -3.196 1.00 0.18 N ATOM 421 CA CYS A 41 -0.768 6.477 -3.604 1.00 0.21 C ATOM 422 C CYS A 41 -0.437 7.058 -4.963 1.00 0.22 C ATOM 423 O CYS A 41 -1.244 7.003 -5.886 1.00 0.24 O ATOM 424 CB CYS A 41 -0.664 4.952 -3.656 1.00 0.20 C ATOM 425 SG CYS A 41 -0.992 4.130 -2.063 1.00 0.24 S ATOM 0 H CYS A 41 -2.855 6.414 -3.711 1.00 0.18 H new ATOM 0 HA CYS A 41 -0.056 6.861 -2.873 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -1.367 4.576 -4.399 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.335 4.678 -3.995 1.00 0.20 H new ATOM 430 N ASN A 42 0.759 7.615 -5.071 1.00 0.25 N ATOM 431 CA ASN A 42 1.256 8.154 -6.334 1.00 0.30 C ATOM 432 C ASN A 42 1.317 7.057 -7.389 1.00 0.26 C ATOM 433 O ASN A 42 1.354 7.328 -8.591 1.00 0.32 O ATOM 434 CB ASN A 42 2.644 8.761 -6.137 1.00 0.38 C ATOM 435 CG ASN A 42 2.623 10.053 -5.338 1.00 1.21 C ATOM 436 OD1 ASN A 42 1.755 10.267 -4.492 1.00 2.08 O ATOM 437 ND2 ASN A 42 3.588 10.918 -5.596 1.00 1.79 N ATOM 0 H ASN A 42 1.412 7.708 -4.293 1.00 0.25 H new ATOM 0 HA ASN A 42 0.572 8.932 -6.673 1.00 0.30 H new ATOM 0 HB2 ASN A 42 3.281 8.037 -5.629 1.00 0.38 H new ATOM 0 HB3 ASN A 42 3.092 8.951 -7.112 1.00 0.38 H new ATOM 0 HD21 ASN A 42 3.632 11.800 -5.086 1.00 1.79 H new ATOM 0 HD22 ASN A 42 4.289 10.703 -6.305 1.00 1.79 H new ATOM 444 N LYS A 43 1.336 5.822 -6.909 1.00 0.22 N ATOM 445 CA LYS A 43 1.342 4.634 -7.738 1.00 0.20 C ATOM 446 C LYS A 43 1.237 3.422 -6.827 1.00 0.18 C ATOM 447 O LYS A 43 1.951 3.345 -5.833 1.00 0.27 O ATOM 448 CB LYS A 43 2.642 4.570 -8.545 1.00 0.26 C ATOM 449 CG LYS A 43 2.439 4.389 -10.045 1.00 0.80 C ATOM 450 CD LYS A 43 2.012 2.972 -10.396 1.00 1.17 C ATOM 451 CE LYS A 43 3.151 1.980 -10.206 1.00 1.79 C ATOM 452 NZ LYS A 43 2.742 0.594 -10.549 1.00 2.58 N ATOM 0 H LYS A 43 1.348 5.618 -5.910 1.00 0.22 H new ATOM 0 HA LYS A 43 0.504 4.655 -8.435 1.00 0.20 H new ATOM 0 HB2 LYS A 43 3.208 5.486 -8.374 1.00 0.26 H new ATOM 0 HB3 LYS A 43 3.249 3.746 -8.170 1.00 0.26 H new ATOM 0 HG2 LYS A 43 1.684 5.092 -10.396 1.00 0.80 H new ATOM 0 HG3 LYS A 43 3.365 4.628 -10.568 1.00 0.80 H new ATOM 0 HD2 LYS A 43 1.167 2.681 -9.772 1.00 1.17 H new ATOM 0 HD3 LYS A 43 1.670 2.940 -11.430 1.00 1.17 H new ATOM 0 HE2 LYS A 43 3.996 2.274 -10.829 1.00 1.79 H new ATOM 0 HE3 LYS A 43 3.492 2.012 -9.171 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 3.583 -0.017 -10.587 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 2.087 0.236 -9.825 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 2.269 0.591 -11.475 1.00 2.58 H new ATOM 466 N THR A 44 0.327 2.507 -7.099 1.00 0.15 N ATOM 467 CA THR A 44 0.315 1.274 -6.337 1.00 0.16 C ATOM 468 C THR A 44 1.236 0.239 -6.958 1.00 0.21 C ATOM 469 O THR A 44 1.496 0.250 -8.162 1.00 0.37 O ATOM 470 CB THR A 44 -1.094 0.701 -6.171 1.00 0.19 C ATOM 471 OG1 THR A 44 -1.777 0.688 -7.427 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.862 1.516 -5.146 1.00 0.21 C ATOM 0 H THR A 44 -0.392 2.588 -7.818 1.00 0.15 H new ATOM 0 HA THR A 44 0.684 1.522 -5.342 1.00 0.16 H new ATOM 0 HB THR A 44 -1.023 -0.327 -5.816 1.00 0.19 H new ATOM 0 HG1 THR A 44 -2.589 1.232 -7.363 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.865 1.104 -5.031 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.343 1.479 -4.188 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.931 2.551 -5.482 1.00 0.21 H new ATOM 480 N GLU A 45 1.729 -0.645 -6.122 1.00 0.14 N ATOM 481 CA GLU A 45 2.709 -1.628 -6.521 1.00 0.19 C ATOM 482 C GLU A 45 2.105 -3.015 -6.402 1.00 0.16 C ATOM 483 O GLU A 45 1.350 -3.296 -5.470 1.00 0.15 O ATOM 484 CB GLU A 45 3.957 -1.496 -5.643 1.00 0.27 C ATOM 485 CG GLU A 45 5.260 -1.348 -6.418 1.00 0.51 C ATOM 486 CD GLU A 45 5.517 -2.460 -7.417 1.00 0.56 C ATOM 487 OE1 GLU A 45 4.750 -2.581 -8.396 1.00 1.07 O ATOM 488 OE2 GLU A 45 6.499 -3.205 -7.242 1.00 1.12 O ATOM 0 H GLU A 45 1.460 -0.703 -5.140 1.00 0.14 H new ATOM 0 HA GLU A 45 3.002 -1.463 -7.558 1.00 0.19 H new ATOM 0 HB2 GLU A 45 3.837 -0.632 -4.990 1.00 0.27 H new ATOM 0 HB3 GLU A 45 4.029 -2.374 -5.000 1.00 0.27 H new ATOM 0 HG2 GLU A 45 5.249 -0.395 -6.947 1.00 0.51 H new ATOM 0 HG3 GLU A 45 6.089 -1.311 -5.711 1.00 0.51 H new ATOM 495 N ASP A 46 2.445 -3.877 -7.337 1.00 0.25 N ATOM 496 CA ASP A 46 1.825 -5.195 -7.425 1.00 0.27 C ATOM 497 C ASP A 46 2.414 -6.138 -6.396 1.00 0.28 C ATOM 498 O ASP A 46 3.555 -6.578 -6.534 1.00 0.34 O ATOM 499 CB ASP A 46 1.976 -5.789 -8.825 1.00 0.40 C ATOM 500 CG ASP A 46 1.143 -5.063 -9.862 1.00 1.08 C ATOM 501 OD1 ASP A 46 -0.041 -5.417 -10.038 1.00 1.40 O ATOM 502 OD2 ASP A 46 1.669 -4.138 -10.516 1.00 1.77 O ATOM 0 H ASP A 46 3.149 -3.694 -8.052 1.00 0.25 H new ATOM 0 HA ASP A 46 0.762 -5.069 -7.219 1.00 0.27 H new ATOM 0 HB2 ASP A 46 3.025 -5.754 -9.119 1.00 0.40 H new ATOM 0 HB3 ASP A 46 1.686 -6.839 -8.803 1.00 0.40 H new ATOM 507 N SER A 47 1.625 -6.455 -5.375 1.00 0.28 N ATOM 508 CA SER A 47 2.072 -7.301 -4.266 1.00 0.37 C ATOM 509 C SER A 47 2.533 -8.691 -4.719 1.00 0.49 C ATOM 510 O SER A 47 3.142 -9.430 -3.946 1.00 0.68 O ATOM 511 CB SER A 47 0.945 -7.457 -3.254 1.00 0.48 C ATOM 512 OG SER A 47 0.519 -6.201 -2.771 1.00 0.92 O ATOM 0 H SER A 47 0.660 -6.136 -5.290 1.00 0.28 H new ATOM 0 HA SER A 47 2.932 -6.803 -3.818 1.00 0.37 H new ATOM 0 HB2 SER A 47 0.106 -7.976 -3.717 1.00 0.48 H new ATOM 0 HB3 SER A 47 1.282 -8.075 -2.422 1.00 0.48 H new ATOM 0 HG SER A 47 -0.206 -6.328 -2.124 1.00 0.92 H new ATOM 518 N LYS A 48 2.244 -9.049 -5.958 1.00 0.43 N ATOM 519 CA LYS A 48 2.641 -10.346 -6.472 1.00 0.54 C ATOM 520 C LYS A 48 4.097 -10.318 -6.910 1.00 0.67 C ATOM 521 O LYS A 48 4.804 -11.318 -6.803 1.00 0.90 O ATOM 522 CB LYS A 48 1.743 -10.763 -7.640 1.00 0.52 C ATOM 523 CG LYS A 48 0.279 -10.904 -7.262 1.00 0.55 C ATOM 524 CD LYS A 48 0.062 -11.998 -6.225 1.00 1.39 C ATOM 525 CE LYS A 48 0.334 -13.385 -6.793 1.00 2.18 C ATOM 526 NZ LYS A 48 0.153 -14.452 -5.770 1.00 2.77 N ATOM 0 H LYS A 48 1.739 -8.463 -6.623 1.00 0.43 H new ATOM 0 HA LYS A 48 2.530 -11.080 -5.674 1.00 0.54 H new ATOM 0 HB2 LYS A 48 1.834 -10.026 -8.438 1.00 0.52 H new ATOM 0 HB3 LYS A 48 2.099 -11.712 -8.040 1.00 0.52 H new ATOM 0 HG2 LYS A 48 -0.088 -9.955 -6.871 1.00 0.55 H new ATOM 0 HG3 LYS A 48 -0.306 -11.128 -8.154 1.00 0.55 H new ATOM 0 HD2 LYS A 48 0.715 -11.822 -5.370 1.00 1.39 H new ATOM 0 HD3 LYS A 48 -0.963 -11.951 -5.858 1.00 1.39 H new ATOM 0 HE2 LYS A 48 -0.336 -13.571 -7.633 1.00 2.18 H new ATOM 0 HE3 LYS A 48 1.352 -13.424 -7.182 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 0.348 -15.380 -6.198 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 0.810 -14.290 -4.980 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 -0.825 -14.432 -5.417 1.00 2.77 H new ATOM 540 N HIS A 49 4.542 -9.168 -7.401 1.00 0.61 N ATOM 541 CA HIS A 49 5.901 -9.016 -7.881 1.00 0.79 C ATOM 542 C HIS A 49 6.406 -7.603 -7.631 1.00 0.60 C ATOM 543 O HIS A 49 6.607 -6.832 -8.572 1.00 0.62 O ATOM 544 CB HIS A 49 5.974 -9.317 -9.374 1.00 1.05 C ATOM 545 CG HIS A 49 5.734 -10.752 -9.729 1.00 1.41 C ATOM 546 ND1 HIS A 49 6.713 -11.718 -9.669 1.00 1.95 N ATOM 547 CD2 HIS A 49 4.611 -11.384 -10.143 1.00 1.48 C ATOM 548 CE1 HIS A 49 6.202 -12.880 -10.028 1.00 2.33 C ATOM 549 NE2 HIS A 49 4.930 -12.703 -10.321 1.00 2.03 N ATOM 0 H HIS A 49 3.974 -8.324 -7.475 1.00 0.61 H new ATOM 0 HA HIS A 49 6.529 -9.721 -7.337 1.00 0.79 H new ATOM 0 HB2 HIS A 49 5.241 -8.700 -9.893 1.00 1.05 H new ATOM 0 HB3 HIS A 49 6.956 -9.023 -9.744 1.00 1.05 H new ATOM 0 HD2 HIS A 49 3.643 -10.932 -10.303 1.00 1.48 H new ATOM 0 HE1 HIS A 49 6.736 -13.818 -10.074 1.00 2.33 H new ATOM 0 HE2 HIS A 49 4.287 -13.431 -10.631 1.00 2.03 H new ATOM 558 N LEU A 50 6.578 -7.250 -6.365 1.00 0.50 N ATOM 559 CA LEU A 50 7.149 -5.967 -6.005 1.00 0.37 C ATOM 560 C LEU A 50 8.547 -5.799 -6.578 1.00 0.36 C ATOM 561 O LEU A 50 9.260 -6.774 -6.834 1.00 0.44 O ATOM 562 CB LEU A 50 7.232 -5.817 -4.489 1.00 0.40 C ATOM 563 CG LEU A 50 5.902 -5.690 -3.748 1.00 0.45 C ATOM 564 CD1 LEU A 50 4.987 -4.709 -4.456 1.00 1.04 C ATOM 565 CD2 LEU A 50 5.240 -7.037 -3.567 1.00 1.16 C ATOM 0 H LEU A 50 6.328 -7.839 -5.570 1.00 0.50 H new ATOM 0 HA LEU A 50 6.493 -5.203 -6.422 1.00 0.37 H new ATOM 0 HB2 LEU A 50 7.766 -6.679 -4.089 1.00 0.40 H new ATOM 0 HB3 LEU A 50 7.834 -4.937 -4.265 1.00 0.40 H new ATOM 0 HG LEU A 50 6.106 -5.298 -2.752 1.00 0.45 H new ATOM 0 HD11 LEU A 50 4.045 -4.633 -3.913 1.00 1.04 H new ATOM 0 HD12 LEU A 50 5.464 -3.730 -4.495 1.00 1.04 H new ATOM 0 HD13 LEU A 50 4.794 -5.059 -5.470 1.00 1.04 H new ATOM 0 HD21 LEU A 50 4.296 -6.910 -3.036 1.00 1.16 H new ATOM 0 HD22 LEU A 50 5.050 -7.483 -4.543 1.00 1.16 H new ATOM 0 HD23 LEU A 50 5.895 -7.690 -2.991 1.00 1.16 H new ATOM 577 N ASP A 51 8.917 -4.551 -6.782 1.00 0.36 N ATOM 578 CA ASP A 51 10.273 -4.199 -7.163 1.00 0.44 C ATOM 579 C ASP A 51 11.215 -4.510 -6.016 1.00 0.37 C ATOM 580 O ASP A 51 10.801 -4.467 -4.862 1.00 0.35 O ATOM 581 CB ASP A 51 10.351 -2.713 -7.479 1.00 0.59 C ATOM 582 CG ASP A 51 11.656 -2.323 -8.142 1.00 1.01 C ATOM 583 OD1 ASP A 51 11.760 -2.455 -9.380 1.00 1.28 O ATOM 584 OD2 ASP A 51 12.585 -1.887 -7.426 1.00 1.81 O ATOM 0 H ASP A 51 8.289 -3.753 -6.689 1.00 0.36 H new ATOM 0 HA ASP A 51 10.557 -4.774 -8.044 1.00 0.44 H new ATOM 0 HB2 ASP A 51 9.521 -2.441 -8.131 1.00 0.59 H new ATOM 0 HB3 ASP A 51 10.232 -2.143 -6.557 1.00 0.59 H new ATOM 589 N LYS A 52 12.462 -4.828 -6.323 1.00 0.38 N ATOM 590 CA LYS A 52 13.461 -5.079 -5.290 1.00 0.36 C ATOM 591 C LYS A 52 13.575 -3.895 -4.337 1.00 0.30 C ATOM 592 O LYS A 52 13.767 -4.081 -3.136 1.00 0.30 O ATOM 593 CB LYS A 52 14.844 -5.391 -5.878 1.00 0.47 C ATOM 594 CG LYS A 52 15.382 -4.341 -6.850 1.00 1.21 C ATOM 595 CD LYS A 52 14.899 -4.568 -8.279 1.00 2.20 C ATOM 596 CE LYS A 52 15.640 -5.712 -8.953 1.00 2.80 C ATOM 597 NZ LYS A 52 17.054 -5.361 -9.245 1.00 3.23 N ATOM 0 H LYS A 52 12.809 -4.919 -7.278 1.00 0.38 H new ATOM 0 HA LYS A 52 13.118 -5.957 -4.742 1.00 0.36 H new ATOM 0 HB2 LYS A 52 15.554 -5.504 -5.059 1.00 0.47 H new ATOM 0 HB3 LYS A 52 14.796 -6.351 -6.393 1.00 0.47 H new ATOM 0 HG2 LYS A 52 15.072 -3.350 -6.518 1.00 1.21 H new ATOM 0 HG3 LYS A 52 16.472 -4.357 -6.831 1.00 1.21 H new ATOM 0 HD2 LYS A 52 13.830 -4.782 -8.271 1.00 2.20 H new ATOM 0 HD3 LYS A 52 15.037 -3.655 -8.858 1.00 2.20 H new ATOM 0 HE2 LYS A 52 15.610 -6.592 -8.311 1.00 2.80 H new ATOM 0 HE3 LYS A 52 15.133 -5.976 -9.881 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 17.450 -6.048 -9.918 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 17.097 -4.407 -9.658 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 17.606 -5.382 -8.364 1.00 3.23 H new ATOM 611 N GLY A 53 13.442 -2.685 -4.873 1.00 0.34 N ATOM 612 CA GLY A 53 13.525 -1.495 -4.049 1.00 0.31 C ATOM 613 C GLY A 53 12.410 -1.440 -3.029 1.00 0.27 C ATOM 614 O GLY A 53 12.631 -1.082 -1.874 1.00 0.25 O ATOM 0 H GLY A 53 13.278 -2.509 -5.864 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.487 -1.473 -3.537 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.481 -0.610 -4.683 1.00 0.31 H new ATOM 618 N THR A 54 11.215 -1.822 -3.455 1.00 0.27 N ATOM 619 CA THR A 54 10.053 -1.832 -2.579 1.00 0.25 C ATOM 620 C THR A 54 10.083 -3.056 -1.681 1.00 0.20 C ATOM 621 O THR A 54 9.806 -2.968 -0.482 1.00 0.17 O ATOM 622 CB THR A 54 8.739 -1.817 -3.386 1.00 0.29 C ATOM 623 OG1 THR A 54 8.770 -0.756 -4.350 1.00 0.36 O ATOM 624 CG2 THR A 54 7.535 -1.642 -2.466 1.00 0.25 C ATOM 0 H THR A 54 11.024 -2.131 -4.408 1.00 0.27 H new ATOM 0 HA THR A 54 10.092 -0.930 -1.969 1.00 0.25 H new ATOM 0 HB THR A 54 8.644 -2.773 -3.900 1.00 0.29 H new ATOM 0 HG1 THR A 54 7.856 -0.543 -4.631 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.621 -1.635 -3.060 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.498 -2.466 -1.754 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.624 -0.700 -1.926 1.00 0.25 H new ATOM 632 N THR A 55 10.430 -4.191 -2.272 1.00 0.22 N ATOM 633 CA THR A 55 10.630 -5.424 -1.525 1.00 0.21 C ATOM 634 C THR A 55 11.596 -5.182 -0.370 1.00 0.19 C ATOM 635 O THR A 55 11.441 -5.734 0.721 1.00 0.19 O ATOM 636 CB THR A 55 11.190 -6.533 -2.441 1.00 0.26 C ATOM 637 OG1 THR A 55 10.280 -6.788 -3.519 1.00 0.30 O ATOM 638 CG2 THR A 55 11.441 -7.814 -1.663 1.00 0.29 C ATOM 0 H THR A 55 10.580 -4.283 -3.277 1.00 0.22 H new ATOM 0 HA THR A 55 9.666 -5.747 -1.133 1.00 0.21 H new ATOM 0 HB THR A 55 12.142 -6.187 -2.845 1.00 0.26 H new ATOM 0 HG1 THR A 55 10.306 -6.041 -4.152 1.00 0.30 H new ATOM 0 HG21 THR A 55 11.835 -8.576 -2.335 1.00 0.29 H new ATOM 0 HG22 THR A 55 12.163 -7.622 -0.869 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.506 -8.164 -1.226 1.00 0.29 H new ATOM 646 N ALA A 56 12.585 -4.337 -0.627 1.00 0.19 N ATOM 647 CA ALA A 56 13.555 -3.945 0.382 1.00 0.20 C ATOM 648 C ALA A 56 12.882 -3.330 1.608 1.00 0.18 C ATOM 649 O ALA A 56 13.093 -3.793 2.724 1.00 0.20 O ATOM 650 CB ALA A 56 14.549 -2.970 -0.220 1.00 0.23 C ATOM 0 H ALA A 56 12.736 -3.906 -1.539 1.00 0.19 H new ATOM 0 HA ALA A 56 14.078 -4.841 0.716 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.276 -2.677 0.538 1.00 0.23 H new ATOM 0 HB2 ALA A 56 15.066 -3.445 -1.054 1.00 0.23 H new ATOM 0 HB3 ALA A 56 14.021 -2.086 -0.577 1.00 0.23 H new ATOM 656 N LEU A 57 12.061 -2.299 1.395 1.00 0.16 N ATOM 657 CA LEU A 57 11.408 -1.596 2.507 1.00 0.15 C ATOM 658 C LEU A 57 10.558 -2.557 3.305 1.00 0.14 C ATOM 659 O LEU A 57 10.574 -2.557 4.534 1.00 0.16 O ATOM 660 CB LEU A 57 10.501 -0.459 2.028 1.00 0.18 C ATOM 661 CG LEU A 57 11.152 0.667 1.226 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.669 0.617 1.308 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.686 0.597 -0.215 1.00 0.24 C ATOM 0 H LEU A 57 11.832 -1.933 0.471 1.00 0.16 H new ATOM 0 HA LEU A 57 12.208 -1.177 3.117 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.709 -0.894 1.418 1.00 0.18 H new ATOM 0 HB3 LEU A 57 10.023 -0.017 2.903 1.00 0.18 H new ATOM 0 HG LEU A 57 10.843 1.618 1.659 1.00 0.22 H new ATOM 0 HD11 LEU A 57 13.092 1.434 0.724 1.00 0.23 H new ATOM 0 HD12 LEU A 57 12.981 0.715 2.348 1.00 0.23 H new ATOM 0 HD13 LEU A 57 13.024 -0.334 0.911 1.00 0.23 H new ATOM 0 HD21 LEU A 57 11.150 1.400 -0.787 1.00 0.24 H new ATOM 0 HD22 LEU A 57 10.970 -0.364 -0.643 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.602 0.705 -0.252 1.00 0.24 H new ATOM 675 N LEU A 58 9.809 -3.367 2.583 1.00 0.12 N ATOM 676 CA LEU A 58 8.942 -4.355 3.193 1.00 0.13 C ATOM 677 C LEU A 58 9.755 -5.300 4.059 1.00 0.15 C ATOM 678 O LEU A 58 9.348 -5.642 5.166 1.00 0.18 O ATOM 679 CB LEU A 58 8.212 -5.140 2.115 1.00 0.15 C ATOM 680 CG LEU A 58 7.487 -4.281 1.074 1.00 0.15 C ATOM 681 CD1 LEU A 58 6.893 -5.162 -0.004 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.399 -3.444 1.729 1.00 0.18 C ATOM 0 H LEU A 58 9.784 -3.359 1.563 1.00 0.12 H new ATOM 0 HA LEU A 58 8.211 -3.844 3.819 1.00 0.13 H new ATOM 0 HB2 LEU A 58 8.930 -5.779 1.601 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.485 -5.797 2.593 1.00 0.15 H new ATOM 0 HG LEU A 58 8.211 -3.605 0.620 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.380 -4.542 -0.739 1.00 0.17 H new ATOM 0 HD12 LEU A 58 7.688 -5.723 -0.495 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.182 -5.856 0.444 1.00 0.17 H new ATOM 0 HD21 LEU A 58 5.897 -2.842 0.971 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.674 -4.101 2.209 1.00 0.18 H new ATOM 0 HD23 LEU A 58 6.845 -2.788 2.477 1.00 0.18 H new ATOM 694 N GLY A 59 10.907 -5.705 3.547 1.00 0.16 N ATOM 695 CA GLY A 59 11.800 -6.545 4.312 1.00 0.21 C ATOM 696 C GLY A 59 12.292 -5.856 5.571 1.00 0.22 C ATOM 697 O GLY A 59 12.434 -6.489 6.618 1.00 0.26 O ATOM 0 H GLY A 59 11.239 -5.465 2.613 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.287 -7.468 4.581 1.00 0.21 H new ATOM 0 HA3 GLY A 59 12.654 -6.823 3.694 1.00 0.21 H new ATOM 701 N LEU A 60 12.534 -4.549 5.471 1.00 0.20 N ATOM 702 CA LEU A 60 12.990 -3.757 6.614 1.00 0.23 C ATOM 703 C LEU A 60 11.934 -3.755 7.705 1.00 0.22 C ATOM 704 O LEU A 60 12.234 -3.854 8.894 1.00 0.31 O ATOM 705 CB LEU A 60 13.271 -2.303 6.203 1.00 0.24 C ATOM 706 CG LEU A 60 14.191 -2.111 4.998 1.00 0.28 C ATOM 707 CD1 LEU A 60 14.649 -0.667 4.905 1.00 0.34 C ATOM 708 CD2 LEU A 60 15.377 -3.055 5.081 1.00 0.34 C ATOM 0 H LEU A 60 12.422 -4.015 4.609 1.00 0.20 H new ATOM 0 HA LEU A 60 13.910 -4.210 6.982 1.00 0.23 H new ATOM 0 HB2 LEU A 60 12.319 -1.817 5.989 1.00 0.24 H new ATOM 0 HB3 LEU A 60 13.709 -1.784 7.055 1.00 0.24 H new ATOM 0 HG LEU A 60 13.634 -2.347 4.092 1.00 0.28 H new ATOM 0 HD11 LEU A 60 15.303 -0.548 4.041 1.00 0.34 H new ATOM 0 HD12 LEU A 60 13.781 -0.016 4.795 1.00 0.34 H new ATOM 0 HD13 LEU A 60 15.192 -0.398 5.811 1.00 0.34 H new ATOM 0 HD21 LEU A 60 16.022 -2.905 4.215 1.00 0.34 H new ATOM 0 HD22 LEU A 60 15.940 -2.853 5.992 1.00 0.34 H new ATOM 0 HD23 LEU A 60 15.022 -4.085 5.095 1.00 0.34 H new ATOM 720 N LEU A 61 10.691 -3.647 7.274 1.00 0.19 N ATOM 721 CA LEU A 61 9.556 -3.554 8.182 1.00 0.23 C ATOM 722 C LEU A 61 8.994 -4.931 8.513 1.00 0.27 C ATOM 723 O LEU A 61 7.966 -5.050 9.183 1.00 0.36 O ATOM 724 CB LEU A 61 8.486 -2.672 7.552 1.00 0.24 C ATOM 725 CG LEU A 61 8.959 -1.256 7.224 1.00 0.22 C ATOM 726 CD1 LEU A 61 8.261 -0.738 5.989 1.00 0.26 C ATOM 727 CD2 LEU A 61 8.710 -0.324 8.397 1.00 0.27 C ATOM 0 H LEU A 61 10.437 -3.621 6.287 1.00 0.19 H new ATOM 0 HA LEU A 61 9.890 -3.110 9.120 1.00 0.23 H new ATOM 0 HB2 LEU A 61 8.132 -3.146 6.637 1.00 0.24 H new ATOM 0 HB3 LEU A 61 7.635 -2.611 8.230 1.00 0.24 H new ATOM 0 HG LEU A 61 10.031 -1.291 7.030 1.00 0.22 H new ATOM 0 HD11 LEU A 61 8.610 0.271 5.770 1.00 0.26 H new ATOM 0 HD12 LEU A 61 8.484 -1.390 5.145 1.00 0.26 H new ATOM 0 HD13 LEU A 61 7.185 -0.721 6.160 1.00 0.26 H new ATOM 0 HD21 LEU A 61 9.053 0.679 8.144 1.00 0.27 H new ATOM 0 HD22 LEU A 61 7.643 -0.297 8.620 1.00 0.27 H new ATOM 0 HD23 LEU A 61 9.254 -0.684 9.270 1.00 0.27 H new ATOM 739 N ASN A 62 9.668 -5.962 8.005 1.00 0.24 N ATOM 740 CA ASN A 62 9.376 -7.355 8.348 1.00 0.30 C ATOM 741 C ASN A 62 8.048 -7.804 7.752 1.00 0.28 C ATOM 742 O ASN A 62 7.388 -8.704 8.278 1.00 0.34 O ATOM 743 CB ASN A 62 9.359 -7.558 9.866 1.00 0.41 C ATOM 744 CG ASN A 62 10.690 -7.257 10.529 1.00 1.11 C ATOM 745 OD1 ASN A 62 10.946 -6.129 10.949 1.00 1.89 O ATOM 746 ND2 ASN A 62 11.540 -8.261 10.640 1.00 1.87 N ATOM 0 H ASN A 62 10.435 -5.855 7.341 1.00 0.24 H new ATOM 0 HA ASN A 62 10.172 -7.966 7.922 1.00 0.30 H new ATOM 0 HB2 ASN A 62 8.591 -6.919 10.302 1.00 0.41 H new ATOM 0 HB3 ASN A 62 9.077 -8.588 10.084 1.00 0.41 H new ATOM 0 HD21 ASN A 62 12.445 -8.116 11.087 1.00 1.87 H new ATOM 0 HD22 ASN A 62 11.291 -9.182 10.279 1.00 1.87 H new ATOM 753 N ILE A 63 7.663 -7.176 6.658 1.00 0.23 N ATOM 754 CA ILE A 63 6.429 -7.516 5.972 1.00 0.24 C ATOM 755 C ILE A 63 6.633 -8.729 5.081 1.00 0.24 C ATOM 756 O ILE A 63 7.707 -8.926 4.514 1.00 0.23 O ATOM 757 CB ILE A 63 5.934 -6.325 5.131 1.00 0.22 C ATOM 758 CG1 ILE A 63 5.745 -5.114 6.038 1.00 0.24 C ATOM 759 CG2 ILE A 63 4.634 -6.668 4.409 1.00 0.26 C ATOM 760 CD1 ILE A 63 5.686 -3.812 5.291 1.00 0.22 C ATOM 0 H ILE A 63 8.192 -6.421 6.221 1.00 0.23 H new ATOM 0 HA ILE A 63 5.676 -7.754 6.723 1.00 0.24 H new ATOM 0 HB ILE A 63 6.679 -6.093 4.370 1.00 0.22 H new ATOM 0 HG12 ILE A 63 4.826 -5.238 6.610 1.00 0.24 H new ATOM 0 HG13 ILE A 63 6.564 -5.076 6.756 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.306 -5.810 3.822 1.00 0.26 H new ATOM 0 HG22 ILE A 63 4.799 -7.518 3.747 1.00 0.26 H new ATOM 0 HG23 ILE A 63 3.867 -6.921 5.141 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.550 -2.993 5.997 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.615 -3.666 4.740 1.00 0.22 H new ATOM 0 HD13 ILE A 63 4.849 -3.831 4.592 1.00 0.22 H new ATOM 772 N LYS A 64 5.596 -9.537 4.972 1.00 0.29 N ATOM 773 CA LYS A 64 5.652 -10.752 4.185 1.00 0.31 C ATOM 774 C LYS A 64 5.064 -10.503 2.798 1.00 0.29 C ATOM 775 O LYS A 64 3.885 -10.182 2.656 1.00 0.31 O ATOM 776 CB LYS A 64 4.914 -11.899 4.901 1.00 0.41 C ATOM 777 CG LYS A 64 3.506 -11.557 5.388 1.00 0.87 C ATOM 778 CD LYS A 64 3.508 -10.858 6.742 1.00 0.85 C ATOM 779 CE LYS A 64 2.101 -10.467 7.175 1.00 1.65 C ATOM 780 NZ LYS A 64 1.184 -11.637 7.251 1.00 2.22 N ATOM 0 H LYS A 64 4.697 -9.371 5.424 1.00 0.29 H new ATOM 0 HA LYS A 64 6.694 -11.049 4.070 1.00 0.31 H new ATOM 0 HB2 LYS A 64 4.851 -12.750 4.222 1.00 0.41 H new ATOM 0 HB3 LYS A 64 5.511 -12.217 5.756 1.00 0.41 H new ATOM 0 HG2 LYS A 64 3.017 -10.917 4.654 1.00 0.87 H new ATOM 0 HG3 LYS A 64 2.917 -12.472 5.456 1.00 0.87 H new ATOM 0 HD2 LYS A 64 3.950 -11.516 7.491 1.00 0.85 H new ATOM 0 HD3 LYS A 64 4.134 -9.967 6.691 1.00 0.85 H new ATOM 0 HE2 LYS A 64 2.146 -9.980 8.149 1.00 1.65 H new ATOM 0 HE3 LYS A 64 1.697 -9.738 6.473 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 0.433 -11.445 7.945 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 0.758 -11.805 6.317 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 1.719 -12.479 7.544 1.00 2.22 H new ATOM 794 N ILE A 65 5.901 -10.663 1.783 1.00 0.26 N ATOM 795 CA ILE A 65 5.532 -10.346 0.407 1.00 0.25 C ATOM 796 C ILE A 65 4.613 -11.415 -0.186 1.00 0.29 C ATOM 797 O ILE A 65 3.618 -11.101 -0.842 1.00 0.27 O ATOM 798 CB ILE A 65 6.786 -10.185 -0.498 1.00 0.25 C ATOM 799 CG1 ILE A 65 7.517 -8.865 -0.225 1.00 0.24 C ATOM 800 CG2 ILE A 65 6.408 -10.241 -1.965 1.00 0.28 C ATOM 801 CD1 ILE A 65 8.115 -8.744 1.159 1.00 0.24 C ATOM 0 H ILE A 65 6.853 -11.015 1.887 1.00 0.26 H new ATOM 0 HA ILE A 65 4.997 -9.397 0.439 1.00 0.25 H new ATOM 0 HB ILE A 65 7.452 -11.014 -0.259 1.00 0.25 H new ATOM 0 HG12 ILE A 65 8.313 -8.748 -0.961 1.00 0.24 H new ATOM 0 HG13 ILE A 65 6.819 -8.042 -0.377 1.00 0.24 H new ATOM 0 HG21 ILE A 65 7.303 -10.126 -2.576 1.00 0.28 H new ATOM 0 HG22 ILE A 65 5.940 -11.201 -2.184 1.00 0.28 H new ATOM 0 HG23 ILE A 65 5.708 -9.436 -2.191 1.00 0.28 H new ATOM 0 HD11 ILE A 65 8.611 -7.778 1.258 1.00 0.24 H new ATOM 0 HD12 ILE A 65 7.325 -8.825 1.905 1.00 0.24 H new ATOM 0 HD13 ILE A 65 8.841 -9.542 1.312 1.00 0.24 H new ATOM 813 N GLY A 66 4.937 -12.675 0.071 1.00 0.38 N ATOM 814 CA GLY A 66 4.187 -13.775 -0.512 1.00 0.46 C ATOM 815 C GLY A 66 2.813 -13.940 0.102 1.00 0.49 C ATOM 816 O GLY A 66 1.994 -14.719 -0.388 1.00 0.57 O ATOM 0 H GLY A 66 5.709 -12.958 0.675 1.00 0.38 H new ATOM 0 HA2 GLY A 66 4.083 -13.610 -1.584 1.00 0.46 H new ATOM 0 HA3 GLY A 66 4.750 -14.700 -0.385 1.00 0.46 H new ATOM 820 N ASP A 67 2.564 -13.203 1.171 1.00 0.47 N ATOM 821 CA ASP A 67 1.288 -13.262 1.866 1.00 0.52 C ATOM 822 C ASP A 67 0.442 -12.034 1.536 1.00 0.45 C ATOM 823 O ASP A 67 -0.744 -11.973 1.867 1.00 0.53 O ATOM 824 CB ASP A 67 1.528 -13.365 3.374 1.00 0.64 C ATOM 825 CG ASP A 67 0.252 -13.340 4.191 1.00 0.75 C ATOM 826 OD1 ASP A 67 -0.545 -14.295 4.091 1.00 0.86 O ATOM 827 OD2 ASP A 67 0.051 -12.370 4.952 1.00 0.85 O ATOM 0 H ASP A 67 3.234 -12.552 1.580 1.00 0.47 H new ATOM 0 HA ASP A 67 0.742 -14.145 1.535 1.00 0.52 H new ATOM 0 HB2 ASP A 67 2.068 -14.288 3.586 1.00 0.64 H new ATOM 0 HB3 ASP A 67 2.168 -12.541 3.689 1.00 0.64 H new ATOM 832 N LEU A 68 1.057 -11.065 0.863 1.00 0.36 N ATOM 833 CA LEU A 68 0.366 -9.841 0.472 1.00 0.32 C ATOM 834 C LEU A 68 -0.805 -10.156 -0.449 1.00 0.35 C ATOM 835 O LEU A 68 -0.713 -11.018 -1.328 1.00 0.46 O ATOM 836 CB LEU A 68 1.334 -8.880 -0.213 1.00 0.26 C ATOM 837 CG LEU A 68 2.438 -8.319 0.682 1.00 0.26 C ATOM 838 CD1 LEU A 68 3.399 -7.465 -0.127 1.00 0.27 C ATOM 839 CD2 LEU A 68 1.838 -7.512 1.821 1.00 0.35 C ATOM 0 H LEU A 68 2.035 -11.105 0.577 1.00 0.36 H new ATOM 0 HA LEU A 68 -0.022 -9.364 1.372 1.00 0.32 H new ATOM 0 HB2 LEU A 68 1.797 -9.395 -1.054 1.00 0.26 H new ATOM 0 HB3 LEU A 68 0.764 -8.047 -0.624 1.00 0.26 H new ATOM 0 HG LEU A 68 2.996 -9.154 1.106 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.178 -7.074 0.528 1.00 0.27 H new ATOM 0 HD12 LEU A 68 3.854 -8.071 -0.910 1.00 0.27 H new ATOM 0 HD13 LEU A 68 2.856 -6.635 -0.580 1.00 0.27 H new ATOM 0 HD21 LEU A 68 2.637 -7.119 2.449 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.257 -6.685 1.414 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.189 -8.152 2.418 1.00 0.35 H new ATOM 851 N LYS A 69 -1.903 -9.443 -0.235 1.00 0.33 N ATOM 852 CA LYS A 69 -3.177 -9.770 -0.873 1.00 0.40 C ATOM 853 C LYS A 69 -3.358 -9.094 -2.229 1.00 0.35 C ATOM 854 O LYS A 69 -3.498 -9.773 -3.244 1.00 0.62 O ATOM 855 CB LYS A 69 -4.354 -9.410 0.045 1.00 0.48 C ATOM 856 CG LYS A 69 -4.618 -10.429 1.148 1.00 0.69 C ATOM 857 CD LYS A 69 -3.488 -10.478 2.161 1.00 1.45 C ATOM 858 CE LYS A 69 -3.713 -11.554 3.209 1.00 1.54 C ATOM 859 NZ LYS A 69 -2.593 -11.615 4.185 1.00 2.01 N ATOM 0 H LYS A 69 -1.939 -8.629 0.379 1.00 0.33 H new ATOM 0 HA LYS A 69 -3.161 -10.846 -1.047 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -4.161 -8.439 0.501 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -5.254 -9.305 -0.561 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -5.550 -10.180 1.656 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -4.751 -11.416 0.705 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -2.546 -10.665 1.645 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -3.397 -9.508 2.650 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -4.646 -11.358 3.738 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -3.822 -12.522 2.719 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -2.686 -12.472 4.767 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -1.688 -11.641 3.674 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -2.621 -10.775 4.798 1.00 2.01 H new ATOM 873 N ASP A 70 -3.378 -7.768 -2.250 1.00 0.22 N ATOM 874 CA ASP A 70 -3.694 -7.045 -3.482 1.00 0.18 C ATOM 875 C ASP A 70 -2.541 -6.177 -3.955 1.00 0.15 C ATOM 876 O ASP A 70 -1.653 -6.649 -4.665 1.00 0.21 O ATOM 877 CB ASP A 70 -4.950 -6.191 -3.306 1.00 0.23 C ATOM 878 CG ASP A 70 -6.217 -7.010 -3.403 1.00 0.69 C ATOM 879 OD1 ASP A 70 -6.680 -7.262 -4.535 1.00 1.09 O ATOM 880 OD2 ASP A 70 -6.748 -7.417 -2.346 1.00 1.07 O ATOM 0 H ASP A 70 -3.183 -7.175 -1.443 1.00 0.22 H new ATOM 0 HA ASP A 70 -3.876 -7.799 -4.248 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -4.915 -5.692 -2.337 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -4.965 -5.410 -4.066 1.00 0.23 H new ATOM 885 N LEU A 71 -2.566 -4.904 -3.586 1.00 0.14 N ATOM 886 CA LEU A 71 -1.499 -3.984 -3.957 1.00 0.13 C ATOM 887 C LEU A 71 -0.788 -3.440 -2.734 1.00 0.13 C ATOM 888 O LEU A 71 -1.269 -3.554 -1.604 1.00 0.15 O ATOM 889 CB LEU A 71 -2.020 -2.785 -4.756 1.00 0.12 C ATOM 890 CG LEU A 71 -2.474 -3.028 -6.199 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.683 -4.148 -6.848 1.00 0.15 C ATOM 892 CD2 LEU A 71 -3.973 -3.291 -6.259 1.00 0.12 C ATOM 0 H LEU A 71 -3.312 -4.485 -3.031 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.812 -4.565 -4.572 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.860 -2.358 -4.208 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -1.235 -2.029 -4.775 1.00 0.12 H new ATOM 0 HG LEU A 71 -2.274 -2.122 -6.771 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -2.031 -4.294 -7.871 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.625 -3.887 -6.858 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.824 -5.069 -6.282 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -4.272 -3.461 -7.294 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -4.212 -4.172 -5.663 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.510 -2.429 -5.863 1.00 0.12 H new ATOM 904 N VAL A 72 0.363 -2.842 -2.992 1.00 0.14 N ATOM 905 CA VAL A 72 1.084 -2.059 -2.003 1.00 0.14 C ATOM 906 C VAL A 72 1.200 -0.644 -2.561 1.00 0.14 C ATOM 907 O VAL A 72 0.789 -0.405 -3.690 1.00 0.16 O ATOM 908 CB VAL A 72 2.490 -2.655 -1.644 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.605 -4.105 -2.078 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.651 -1.826 -2.192 1.00 0.21 C ATOM 0 H VAL A 72 0.826 -2.887 -3.900 1.00 0.14 H new ATOM 0 HA VAL A 72 0.536 -2.069 -1.061 1.00 0.14 H new ATOM 0 HB VAL A 72 2.566 -2.614 -0.557 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.591 -4.487 -1.814 1.00 0.25 H new ATOM 0 HG12 VAL A 72 1.840 -4.697 -1.575 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.466 -4.174 -3.157 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.595 -2.291 -1.909 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.582 -1.777 -3.279 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.605 -0.818 -1.779 1.00 0.21 H new ATOM 920 N GLY A 73 1.700 0.290 -1.790 1.00 0.15 N ATOM 921 CA GLY A 73 1.853 1.631 -2.295 1.00 0.18 C ATOM 922 C GLY A 73 3.128 2.262 -1.808 1.00 0.22 C ATOM 923 O GLY A 73 3.599 1.943 -0.721 1.00 0.37 O ATOM 0 H GLY A 73 2.003 0.150 -0.826 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.848 1.613 -3.385 1.00 0.18 H new ATOM 0 HA3 GLY A 73 1.003 2.238 -1.982 1.00 0.18 H new ATOM 927 N LEU A 74 3.703 3.133 -2.617 1.00 0.15 N ATOM 928 CA LEU A 74 4.871 3.878 -2.192 1.00 0.15 C ATOM 929 C LEU A 74 4.511 5.346 -2.011 1.00 0.14 C ATOM 930 O LEU A 74 3.807 5.933 -2.838 1.00 0.16 O ATOM 931 CB LEU A 74 6.092 3.672 -3.136 1.00 0.20 C ATOM 932 CG LEU A 74 6.054 4.245 -4.576 1.00 0.22 C ATOM 933 CD1 LEU A 74 4.790 3.849 -5.321 1.00 0.24 C ATOM 934 CD2 LEU A 74 6.248 5.757 -4.591 1.00 0.29 C ATOM 0 H LEU A 74 3.383 3.340 -3.563 1.00 0.15 H new ATOM 0 HA LEU A 74 5.190 3.485 -1.227 1.00 0.15 H new ATOM 0 HB2 LEU A 74 6.964 4.098 -2.639 1.00 0.20 H new ATOM 0 HB3 LEU A 74 6.264 2.599 -3.217 1.00 0.20 H new ATOM 0 HG LEU A 74 6.895 3.798 -5.106 1.00 0.22 H new ATOM 0 HD11 LEU A 74 4.811 4.274 -6.324 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.733 2.763 -5.389 1.00 0.24 H new ATOM 0 HD13 LEU A 74 3.919 4.226 -4.785 1.00 0.24 H new ATOM 0 HD21 LEU A 74 6.215 6.118 -5.619 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.454 6.231 -4.014 1.00 0.29 H new ATOM 0 HD23 LEU A 74 7.214 6.004 -4.151 1.00 0.29 H new ATOM 946 N ASN A 75 4.954 5.898 -0.887 1.00 0.18 N ATOM 947 CA ASN A 75 4.726 7.302 -0.544 1.00 0.20 C ATOM 948 C ASN A 75 3.240 7.655 -0.619 1.00 0.22 C ATOM 949 O ASN A 75 2.851 8.636 -1.251 1.00 0.28 O ATOM 950 CB ASN A 75 5.535 8.228 -1.460 1.00 0.25 C ATOM 951 CG ASN A 75 7.024 7.929 -1.457 1.00 0.91 C ATOM 952 OD1 ASN A 75 7.689 8.004 -2.491 1.00 1.85 O ATOM 953 ND2 ASN A 75 7.569 7.625 -0.291 1.00 0.92 N ATOM 0 H ASN A 75 5.484 5.384 -0.183 1.00 0.18 H new ATOM 0 HA ASN A 75 5.062 7.447 0.483 1.00 0.20 H new ATOM 0 HB2 ASN A 75 5.156 8.141 -2.478 1.00 0.25 H new ATOM 0 HB3 ASN A 75 5.379 9.261 -1.149 1.00 0.25 H new ATOM 0 HD21 ASN A 75 8.571 7.444 -0.228 1.00 0.92 H new ATOM 0 HD22 ASN A 75 6.988 7.572 0.545 1.00 0.92 H new ATOM 960 N CYS A 76 2.416 6.846 0.030 1.00 0.24 N ATOM 961 CA CYS A 76 0.976 7.040 0.022 1.00 0.28 C ATOM 962 C CYS A 76 0.556 7.993 1.129 1.00 0.33 C ATOM 963 O CYS A 76 1.119 7.980 2.223 1.00 0.39 O ATOM 964 CB CYS A 76 0.260 5.701 0.207 1.00 0.33 C ATOM 965 SG CYS A 76 0.718 4.436 -1.016 1.00 1.12 S ATOM 0 H CYS A 76 2.726 6.041 0.574 1.00 0.24 H new ATOM 0 HA CYS A 76 0.698 7.470 -0.940 1.00 0.28 H new ATOM 0 HB2 CYS A 76 0.477 5.321 1.205 1.00 0.33 H new ATOM 0 HB3 CYS A 76 -0.816 5.867 0.156 1.00 0.33 H new ATOM 970 N SER A 77 -0.429 8.817 0.841 1.00 0.35 N ATOM 971 CA SER A 77 -0.996 9.707 1.835 1.00 0.39 C ATOM 972 C SER A 77 -2.257 9.084 2.427 1.00 0.38 C ATOM 973 O SER A 77 -3.238 8.854 1.714 1.00 0.37 O ATOM 974 CB SER A 77 -1.302 11.067 1.208 1.00 0.43 C ATOM 975 OG SER A 77 -1.936 10.917 -0.049 1.00 1.26 O ATOM 0 H SER A 77 -0.858 8.890 -0.082 1.00 0.35 H new ATOM 0 HA SER A 77 -0.275 9.857 2.638 1.00 0.39 H new ATOM 0 HB2 SER A 77 -1.943 11.643 1.876 1.00 0.43 H new ATOM 0 HB3 SER A 77 -0.378 11.632 1.088 1.00 0.43 H new ATOM 0 HG SER A 77 -2.740 11.476 -0.079 1.00 1.26 H new ATOM 981 N PRO A 78 -2.234 8.750 3.724 1.00 0.44 N ATOM 982 CA PRO A 78 -3.389 8.165 4.404 1.00 0.46 C ATOM 983 C PRO A 78 -4.589 9.101 4.416 1.00 0.47 C ATOM 984 O PRO A 78 -4.518 10.217 4.929 1.00 0.54 O ATOM 985 CB PRO A 78 -2.893 7.917 5.835 1.00 0.56 C ATOM 986 CG PRO A 78 -1.406 7.944 5.743 1.00 0.61 C ATOM 987 CD PRO A 78 -1.080 8.894 4.627 1.00 0.56 C ATOM 0 HA PRO A 78 -3.733 7.261 3.901 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -3.259 8.684 6.517 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -3.247 6.958 6.214 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -0.963 8.277 6.681 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -1.009 6.950 5.538 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -0.973 9.918 4.986 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.145 8.631 4.133 1.00 0.56 H new ATOM 995 N LEU A 79 -5.686 8.646 3.836 1.00 0.44 N ATOM 996 CA LEU A 79 -6.911 9.417 3.816 1.00 0.49 C ATOM 997 C LEU A 79 -7.830 8.911 4.912 1.00 0.57 C ATOM 998 O LEU A 79 -8.682 8.054 4.679 1.00 0.60 O ATOM 999 CB LEU A 79 -7.598 9.281 2.457 1.00 0.46 C ATOM 1000 CG LEU A 79 -6.697 9.514 1.242 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -7.498 9.388 -0.039 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -6.017 10.872 1.318 1.00 0.86 C ATOM 0 H LEU A 79 -5.750 7.741 3.371 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.681 10.469 3.984 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -8.027 8.282 2.384 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.427 9.988 2.415 1.00 0.46 H new ATOM 0 HG LEU A 79 -5.919 8.750 1.243 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -6.844 9.556 -0.895 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -7.929 8.389 -0.102 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -8.298 10.129 -0.042 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -5.383 11.011 0.442 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -6.773 11.656 1.347 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -5.407 10.923 2.220 1.00 0.86 H new ATOM 1143 N ALA A 91 -3.563 11.828 -6.164 1.00 0.54 N ATOM 1144 CA ALA A 91 -2.945 10.709 -6.857 1.00 0.45 C ATOM 1145 C ALA A 91 -3.924 9.543 -6.964 1.00 0.39 C ATOM 1146 O ALA A 91 -5.137 9.738 -6.856 1.00 0.47 O ATOM 1147 CB ALA A 91 -1.668 10.288 -6.147 1.00 0.45 C ATOM 0 HA ALA A 91 -2.683 11.023 -7.867 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -1.216 9.449 -6.677 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -0.969 11.124 -6.129 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -1.902 9.988 -5.125 1.00 0.45 H new ATOM 1153 N GLN A 92 -3.408 8.337 -7.173 1.00 0.29 N ATOM 1154 CA GLN A 92 -4.253 7.167 -7.324 1.00 0.26 C ATOM 1155 C GLN A 92 -4.812 6.754 -5.963 1.00 0.22 C ATOM 1156 O GLN A 92 -4.080 6.641 -4.980 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.461 6.037 -8.002 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.511 4.701 -7.287 1.00 0.24 C ATOM 1159 CD GLN A 92 -3.093 3.549 -8.172 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -3.581 2.431 -8.016 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -2.191 3.806 -9.103 1.00 0.78 N ATOM 0 H GLN A 92 -2.408 8.148 -7.241 1.00 0.29 H new ATOM 0 HA GLN A 92 -5.102 7.398 -7.967 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -3.841 5.904 -9.015 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -2.419 6.346 -8.090 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -2.861 4.737 -6.413 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.524 4.526 -6.924 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -1.811 4.748 -9.199 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -1.875 3.063 -9.726 1.00 0.78 H new ATOM 1170 N THR A 93 -6.115 6.553 -5.904 1.00 0.18 N ATOM 1171 CA THR A 93 -6.783 6.339 -4.639 1.00 0.17 C ATOM 1172 C THR A 93 -7.177 4.874 -4.456 1.00 0.17 C ATOM 1173 O THR A 93 -7.944 4.313 -5.243 1.00 0.21 O ATOM 1174 CB THR A 93 -8.028 7.234 -4.539 1.00 0.22 C ATOM 1175 OG1 THR A 93 -7.888 8.349 -5.433 1.00 0.39 O ATOM 1176 CG2 THR A 93 -8.202 7.756 -3.124 1.00 0.29 C ATOM 0 H THR A 93 -6.729 6.534 -6.718 1.00 0.18 H new ATOM 0 HA THR A 93 -6.085 6.602 -3.845 1.00 0.17 H new ATOM 0 HB THR A 93 -8.902 6.641 -4.808 1.00 0.22 H new ATOM 0 HG1 THR A 93 -8.682 8.920 -5.371 1.00 0.39 H new ATOM 0 HG21 THR A 93 -9.089 8.387 -3.076 1.00 0.29 H new ATOM 0 HG22 THR A 93 -8.316 6.917 -2.438 1.00 0.29 H new ATOM 0 HG23 THR A 93 -7.326 8.339 -2.841 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.634 4.262 -3.416 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.911 2.865 -3.096 1.00 0.16 C ATOM 1186 C VAL A 94 -7.275 2.715 -1.625 1.00 0.19 C ATOM 1187 O VAL A 94 -7.027 3.608 -0.820 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.698 1.959 -3.391 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.534 1.726 -4.882 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.435 2.556 -2.797 1.00 0.18 C ATOM 0 H VAL A 94 -5.989 4.716 -2.769 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.746 2.558 -3.725 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.878 0.991 -2.923 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.671 1.084 -5.057 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.430 1.245 -5.276 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -5.384 2.681 -5.385 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.588 1.905 -3.014 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -4.258 3.539 -3.233 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.551 2.653 -1.718 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.860 1.585 -1.278 1.00 0.20 N ATOM 1201 CA CYS A 95 -8.199 1.302 0.107 1.00 0.24 C ATOM 1202 C CYS A 95 -7.279 0.207 0.616 1.00 0.20 C ATOM 1203 O CYS A 95 -7.250 -0.890 0.061 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.665 0.884 0.244 1.00 0.29 C ATOM 1205 SG CYS A 95 -10.319 1.066 1.938 1.00 0.71 S ATOM 0 H CYS A 95 -8.111 0.846 -1.935 1.00 0.20 H new ATOM 0 HA CYS A 95 -8.065 2.205 0.703 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -10.270 1.483 -0.437 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.769 -0.155 -0.067 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.564 0.693 1.965 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.521 0.509 1.654 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.450 -0.370 2.094 1.00 0.21 C ATOM 1212 C CYS A 96 -5.656 -0.798 3.533 1.00 0.22 C ATOM 1213 O CYS A 96 -6.207 -0.055 4.343 1.00 0.33 O ATOM 1214 CB CYS A 96 -4.118 0.347 1.922 1.00 0.27 C ATOM 1215 SG CYS A 96 -3.939 1.140 0.292 1.00 0.61 S ATOM 0 H CYS A 96 -6.626 1.358 2.210 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.453 -1.274 1.485 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -4.016 1.103 2.700 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -3.307 -0.367 2.063 1.00 0.27 H new ATOM 1220 N THR A 97 -5.203 -2.006 3.843 1.00 0.20 N ATOM 1221 CA THR A 97 -5.476 -2.609 5.135 1.00 0.24 C ATOM 1222 C THR A 97 -4.561 -2.031 6.209 1.00 0.25 C ATOM 1223 O THR A 97 -4.941 -1.944 7.374 1.00 0.32 O ATOM 1224 CB THR A 97 -5.339 -4.151 5.078 1.00 0.29 C ATOM 1225 OG1 THR A 97 -5.845 -4.738 6.282 1.00 0.38 O ATOM 1226 CG2 THR A 97 -3.890 -4.582 4.875 1.00 0.28 C ATOM 0 H THR A 97 -4.645 -2.585 3.215 1.00 0.20 H new ATOM 0 HA THR A 97 -6.507 -2.373 5.397 1.00 0.24 H new ATOM 0 HB THR A 97 -5.921 -4.498 4.225 1.00 0.29 H new ATOM 0 HG1 THR A 97 -5.755 -5.713 6.234 1.00 0.38 H new ATOM 0 HG21 THR A 97 -3.835 -5.670 4.840 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.516 -4.170 3.938 1.00 0.28 H new ATOM 0 HG23 THR A 97 -3.282 -4.214 5.702 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.364 -1.615 5.804 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.380 -1.044 6.727 1.00 0.24 C ATOM 1236 C ASN A 98 -1.400 -0.171 5.963 1.00 0.21 C ATOM 1237 O ASN A 98 -1.240 -0.324 4.754 1.00 0.23 O ATOM 1238 CB ASN A 98 -1.580 -2.129 7.469 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.361 -2.840 8.558 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -2.962 -3.887 8.325 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -2.351 -2.283 9.758 1.00 0.63 N ATOM 0 H ASN A 98 -3.048 -1.662 4.835 1.00 0.22 H new ATOM 0 HA ASN A 98 -2.936 -0.459 7.460 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -1.232 -2.867 6.746 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -0.694 -1.673 7.911 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -2.854 -2.723 10.529 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -1.841 -1.413 9.912 1.00 0.63 H new ATOM 1248 N THR A 99 -0.747 0.733 6.671 1.00 0.23 N ATOM 1249 CA THR A 99 0.324 1.524 6.095 1.00 0.23 C ATOM 1250 C THR A 99 1.517 1.519 7.036 1.00 0.22 C ATOM 1251 O THR A 99 1.361 1.407 8.256 1.00 0.26 O ATOM 1252 CB THR A 99 -0.109 2.982 5.802 1.00 0.31 C ATOM 1253 OG1 THR A 99 0.895 3.649 5.025 1.00 0.40 O ATOM 1254 CG2 THR A 99 -0.355 3.768 7.084 1.00 0.42 C ATOM 0 H THR A 99 -0.942 0.938 7.651 1.00 0.23 H new ATOM 0 HA THR A 99 0.592 1.071 5.141 1.00 0.23 H new ATOM 0 HB THR A 99 -1.044 2.937 5.244 1.00 0.31 H new ATOM 0 HG1 THR A 99 1.523 2.988 4.666 1.00 0.40 H new ATOM 0 HG21 THR A 99 -0.657 4.785 6.835 1.00 0.42 H new ATOM 0 HG22 THR A 99 -1.145 3.286 7.660 1.00 0.42 H new ATOM 0 HG23 THR A 99 0.560 3.796 7.675 1.00 0.42 H new ATOM 1262 N TYR A 100 2.706 1.612 6.471 1.00 0.24 N ATOM 1263 CA TYR A 100 3.924 1.629 7.258 1.00 0.29 C ATOM 1264 C TYR A 100 4.800 2.778 6.800 1.00 0.26 C ATOM 1265 O TYR A 100 4.690 3.220 5.652 1.00 0.25 O ATOM 1266 CB TYR A 100 4.683 0.302 7.131 1.00 0.41 C ATOM 1267 CG TYR A 100 3.878 -0.908 7.542 1.00 0.32 C ATOM 1268 CD1 TYR A 100 3.884 -1.353 8.857 1.00 0.71 C ATOM 1269 CD2 TYR A 100 3.115 -1.606 6.617 1.00 0.58 C ATOM 1270 CE1 TYR A 100 3.152 -2.457 9.240 1.00 0.77 C ATOM 1271 CE2 TYR A 100 2.379 -2.714 6.992 1.00 0.61 C ATOM 1272 CZ TYR A 100 2.391 -3.132 8.294 1.00 0.47 C ATOM 1273 OH TYR A 100 1.675 -4.240 8.683 1.00 0.62 O ATOM 0 H TYR A 100 2.854 1.677 5.464 1.00 0.24 H new ATOM 0 HA TYR A 100 3.661 1.763 8.307 1.00 0.29 H new ATOM 0 HB2 TYR A 100 5.005 0.177 6.097 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.584 0.351 7.742 1.00 0.41 H new ATOM 0 HD1 TYR A 100 4.472 -0.825 9.593 1.00 0.71 H new ATOM 0 HD2 TYR A 100 3.096 -1.278 5.588 1.00 0.58 H new ATOM 0 HE1 TYR A 100 3.170 -2.794 10.266 1.00 0.77 H new ATOM 0 HE2 TYR A 100 1.795 -3.249 6.258 1.00 0.61 H new ATOM 0 HH TYR A 100 1.192 -4.604 7.912 1.00 0.62 H new ATOM 1283 N GLN A 101 5.651 3.275 7.693 1.00 0.28 N ATOM 1284 CA GLN A 101 6.555 4.370 7.360 1.00 0.28 C ATOM 1285 C GLN A 101 5.772 5.639 7.020 1.00 0.30 C ATOM 1286 O GLN A 101 6.237 6.480 6.248 1.00 0.34 O ATOM 1287 CB GLN A 101 7.446 3.966 6.188 1.00 0.25 C ATOM 1288 CG GLN A 101 8.571 3.029 6.571 1.00 0.27 C ATOM 1289 CD GLN A 101 9.771 3.782 7.085 1.00 0.31 C ATOM 1290 OE1 GLN A 101 9.898 4.047 8.278 1.00 0.80 O ATOM 1291 NE2 GLN A 101 10.660 4.132 6.176 1.00 0.67 N ATOM 0 H GLN A 101 5.733 2.937 8.652 1.00 0.28 H new ATOM 0 HA GLN A 101 7.180 4.582 8.228 1.00 0.28 H new ATOM 0 HB2 GLN A 101 6.832 3.488 5.425 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.870 4.864 5.740 1.00 0.25 H new ATOM 0 HG2 GLN A 101 8.222 2.334 7.335 1.00 0.27 H new ATOM 0 HG3 GLN A 101 8.859 2.432 5.705 1.00 0.27 H new ATOM 0 HE21 GLN A 101 10.511 3.889 5.197 1.00 0.67 H new ATOM 0 HE22 GLN A 101 11.497 4.645 6.452 1.00 0.67 H new ATOM 1300 N HIS A 102 4.571 5.745 7.590 1.00 0.35 N ATOM 1301 CA HIS A 102 3.681 6.893 7.378 1.00 0.40 C ATOM 1302 C HIS A 102 3.195 6.996 5.933 1.00 0.34 C ATOM 1303 O HIS A 102 2.544 7.972 5.565 1.00 0.38 O ATOM 1304 CB HIS A 102 4.349 8.208 7.800 1.00 0.49 C ATOM 1305 CG HIS A 102 4.394 8.418 9.281 1.00 1.01 C ATOM 1306 ND1 HIS A 102 3.769 9.474 9.907 1.00 1.49 N ATOM 1307 CD2 HIS A 102 5.007 7.713 10.262 1.00 1.41 C ATOM 1308 CE1 HIS A 102 3.997 9.411 11.205 1.00 2.12 C ATOM 1309 NE2 HIS A 102 4.744 8.352 11.448 1.00 2.09 N ATOM 0 H HIS A 102 4.185 5.036 8.214 1.00 0.35 H new ATOM 0 HA HIS A 102 2.810 6.722 8.011 1.00 0.40 H new ATOM 0 HB2 HIS A 102 5.366 8.229 7.409 1.00 0.49 H new ATOM 0 HB3 HIS A 102 3.814 9.039 7.341 1.00 0.49 H new ATOM 0 HD2 HIS A 102 5.594 6.815 10.135 1.00 1.41 H new ATOM 0 HE1 HIS A 102 3.633 10.109 11.944 1.00 2.12 H new ATOM 0 HE2 HIS A 102 5.073 8.056 12.367 1.00 2.09 H new ATOM 1318 N GLY A 103 3.512 5.999 5.114 1.00 0.28 N ATOM 1319 CA GLY A 103 2.995 5.974 3.765 1.00 0.25 C ATOM 1320 C GLY A 103 4.007 5.493 2.747 1.00 0.22 C ATOM 1321 O GLY A 103 3.624 5.090 1.651 1.00 0.22 O ATOM 0 H GLY A 103 4.114 5.214 5.361 1.00 0.28 H new ATOM 0 HA2 GLY A 103 2.119 5.326 3.731 1.00 0.25 H new ATOM 0 HA3 GLY A 103 2.662 6.975 3.492 1.00 0.25 H new ATOM 1325 N LEU A 104 5.294 5.545 3.100 1.00 0.22 N ATOM 1326 CA LEU A 104 6.371 5.112 2.197 1.00 0.22 C ATOM 1327 C LEU A 104 6.054 3.746 1.584 1.00 0.19 C ATOM 1328 O LEU A 104 6.321 3.508 0.410 1.00 0.21 O ATOM 1329 CB LEU A 104 7.717 5.049 2.930 1.00 0.26 C ATOM 1330 CG LEU A 104 8.114 6.303 3.722 1.00 0.31 C ATOM 1331 CD1 LEU A 104 9.551 6.208 4.188 1.00 0.36 C ATOM 1332 CD2 LEU A 104 7.920 7.558 2.901 1.00 0.34 C ATOM 0 H LEU A 104 5.619 5.883 4.006 1.00 0.22 H new ATOM 0 HA LEU A 104 6.443 5.850 1.398 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.695 4.203 3.616 1.00 0.26 H new ATOM 0 HB3 LEU A 104 8.498 4.845 2.197 1.00 0.26 H new ATOM 0 HG LEU A 104 7.461 6.361 4.593 1.00 0.31 H new ATOM 0 HD11 LEU A 104 9.812 7.106 4.747 1.00 0.36 H new ATOM 0 HD12 LEU A 104 9.669 5.334 4.829 1.00 0.36 H new ATOM 0 HD13 LEU A 104 10.208 6.115 3.324 1.00 0.36 H new ATOM 0 HD21 LEU A 104 8.210 8.427 3.491 1.00 0.34 H new ATOM 0 HD22 LEU A 104 8.538 7.505 2.004 1.00 0.34 H new ATOM 0 HD23 LEU A 104 6.872 7.647 2.615 1.00 0.34 H new ATOM 1344 N VAL A 105 5.491 2.864 2.398 1.00 0.19 N ATOM 1345 CA VAL A 105 4.960 1.589 1.930 1.00 0.19 C ATOM 1346 C VAL A 105 3.552 1.405 2.471 1.00 0.20 C ATOM 1347 O VAL A 105 3.216 1.897 3.551 1.00 0.41 O ATOM 1348 CB VAL A 105 5.830 0.401 2.370 1.00 0.26 C ATOM 1349 CG1 VAL A 105 7.096 0.323 1.534 1.00 0.86 C ATOM 1350 CG2 VAL A 105 6.169 0.523 3.837 1.00 0.69 C ATOM 0 H VAL A 105 5.389 3.011 3.402 1.00 0.19 H new ATOM 0 HA VAL A 105 4.956 1.611 0.840 1.00 0.19 H new ATOM 0 HB VAL A 105 5.266 -0.519 2.216 1.00 0.26 H new ATOM 0 HG11 VAL A 105 7.697 -0.525 1.862 1.00 0.86 H new ATOM 0 HG12 VAL A 105 6.832 0.196 0.484 1.00 0.86 H new ATOM 0 HG13 VAL A 105 7.669 1.242 1.655 1.00 0.86 H new ATOM 0 HG21 VAL A 105 6.786 -0.323 4.140 1.00 0.69 H new ATOM 0 HG22 VAL A 105 6.716 1.450 4.008 1.00 0.69 H new ATOM 0 HG23 VAL A 105 5.250 0.530 4.423 1.00 0.69 H new ATOM 1360 N ASN A 106 2.740 0.701 1.721 1.00 0.22 N ATOM 1361 CA ASN A 106 1.333 0.556 2.038 1.00 0.24 C ATOM 1362 C ASN A 106 0.903 -0.850 1.652 1.00 0.23 C ATOM 1363 O ASN A 106 1.464 -1.410 0.723 1.00 0.29 O ATOM 1364 CB ASN A 106 0.563 1.616 1.248 1.00 0.37 C ATOM 1365 CG ASN A 106 -0.723 2.051 1.905 1.00 0.51 C ATOM 1366 OD1 ASN A 106 -0.909 1.909 3.107 1.00 0.91 O ATOM 1367 ND2 ASN A 106 -1.599 2.640 1.119 1.00 0.88 N ATOM 0 H ASN A 106 3.031 0.212 0.875 1.00 0.22 H new ATOM 0 HA ASN A 106 1.135 0.698 3.100 1.00 0.24 H new ATOM 0 HB2 ASN A 106 1.202 2.488 1.110 1.00 0.37 H new ATOM 0 HB3 ASN A 106 0.339 1.224 0.256 1.00 0.37 H new ATOM 0 HD21 ASN A 106 -2.472 2.999 1.506 1.00 0.88 H new ATOM 0 HD22 ASN A 106 -1.405 2.738 0.122 1.00 0.88 H new ATOM 1374 N VAL A 107 -0.043 -1.446 2.365 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.403 -2.841 2.094 1.00 0.21 C ATOM 1376 C VAL A 107 -1.899 -3.065 1.972 1.00 0.20 C ATOM 1377 O VAL A 107 -2.706 -2.339 2.558 1.00 0.21 O ATOM 1378 CB VAL A 107 0.134 -3.807 3.166 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.640 -3.984 3.037 1.00 0.30 C ATOM 1380 CG2 VAL A 107 -0.226 -3.329 4.561 1.00 0.27 C ATOM 0 H VAL A 107 -0.567 -1.003 3.119 1.00 0.20 H new ATOM 0 HA VAL A 107 0.067 -3.053 1.133 1.00 0.21 H new ATOM 0 HB VAL A 107 -0.339 -4.775 3.004 1.00 0.26 H new ATOM 0 HG11 VAL A 107 1.993 -4.671 3.806 1.00 0.30 H new ATOM 0 HG12 VAL A 107 1.876 -4.389 2.053 1.00 0.30 H new ATOM 0 HG13 VAL A 107 2.132 -3.019 3.159 1.00 0.30 H new ATOM 0 HG21 VAL A 107 0.166 -4.030 5.298 1.00 0.27 H new ATOM 0 HG22 VAL A 107 0.208 -2.344 4.731 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.310 -3.270 4.657 1.00 0.27 H new ATOM 1390 N GLY A 108 -2.248 -4.105 1.217 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.629 -4.502 1.051 1.00 0.20 C ATOM 1392 C GLY A 108 -4.451 -3.423 0.398 1.00 0.15 C ATOM 1393 O GLY A 108 -5.498 -3.042 0.913 1.00 0.16 O ATOM 0 H GLY A 108 -1.581 -4.687 0.710 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.676 -5.409 0.448 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -4.056 -4.744 2.024 1.00 0.20 H new ATOM 1397 N CYS A 109 -3.975 -2.925 -0.732 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.634 -1.819 -1.404 1.00 0.13 C ATOM 1399 C CYS A 109 -5.536 -2.296 -2.531 1.00 0.13 C ATOM 1400 O CYS A 109 -5.116 -3.059 -3.397 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.596 -0.846 -1.959 1.00 0.16 C ATOM 1402 SG CYS A 109 -2.593 -0.024 -0.683 1.00 0.43 S ATOM 0 H CYS A 109 -3.137 -3.269 -1.201 1.00 0.13 H new ATOM 0 HA CYS A 109 -5.256 -1.314 -0.665 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.933 -1.385 -2.636 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -4.106 -0.086 -2.551 1.00 0.16 H new ATOM 1407 N THR A 110 -6.780 -1.849 -2.501 1.00 0.16 N ATOM 1408 CA THR A 110 -7.724 -2.105 -3.572 1.00 0.19 C ATOM 1409 C THR A 110 -8.205 -0.788 -4.178 1.00 0.20 C ATOM 1410 O THR A 110 -8.608 0.120 -3.450 1.00 0.21 O ATOM 1411 CB THR A 110 -8.935 -2.908 -3.064 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.343 -2.421 -1.779 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.611 -4.390 -2.975 1.00 0.30 C ATOM 0 H THR A 110 -7.163 -1.298 -1.732 1.00 0.16 H new ATOM 0 HA THR A 110 -7.212 -2.692 -4.335 1.00 0.19 H new ATOM 0 HB THR A 110 -9.750 -2.778 -3.776 1.00 0.24 H new ATOM 0 HG1 THR A 110 -9.298 -1.442 -1.771 1.00 0.25 H new ATOM 0 HG21 THR A 110 -9.485 -4.932 -2.613 1.00 0.30 H new ATOM 0 HG22 THR A 110 -8.336 -4.762 -3.962 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.780 -4.540 -2.286 1.00 0.30 H new ATOM 1421 N PRO A 111 -8.114 -0.647 -5.514 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.599 0.543 -6.230 1.00 0.25 C ATOM 1423 C PRO A 111 -10.038 0.898 -5.868 1.00 0.28 C ATOM 1424 O PRO A 111 -10.975 0.158 -6.180 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.488 0.145 -7.701 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.421 -0.895 -7.736 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.507 -1.631 -6.428 1.00 0.32 C ATOM 0 HA PRO A 111 -8.024 1.433 -5.976 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.433 -0.246 -8.077 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -8.227 1.001 -8.323 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.568 -1.575 -8.575 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.439 -0.440 -7.862 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -8.119 -2.529 -6.513 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -6.523 -1.947 -6.081 1.00 0.32 H new ATOM 1435 N ILE A 112 -10.195 2.038 -5.211 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.488 2.484 -4.721 1.00 0.36 C ATOM 1437 C ILE A 112 -11.970 3.693 -5.516 1.00 0.52 C ATOM 1438 O ILE A 112 -11.172 4.534 -5.933 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.409 2.845 -3.214 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -12.770 3.287 -2.676 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.376 3.936 -2.976 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -12.739 3.695 -1.219 1.00 0.59 C ATOM 0 H ILE A 112 -9.429 2.679 -5.003 1.00 0.29 H new ATOM 0 HA ILE A 112 -12.198 1.667 -4.849 1.00 0.36 H new ATOM 0 HB ILE A 112 -11.105 1.947 -2.677 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -13.133 4.124 -3.272 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.484 2.473 -2.802 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.337 4.174 -1.913 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.397 3.589 -3.307 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -10.653 4.828 -3.538 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -13.738 3.997 -0.904 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -12.406 2.853 -0.612 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -12.050 4.530 -1.090 1.00 0.59 H new