USER MOD reduce.3.24.130724 H: found=0, std=0, add=625, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 627 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 34 SER OG : rot 180:sc= 0.0387 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -178:sc= 0.0417 (180deg=0) USER MOD Single : A 24 CYS SG : rot 180:sc= -0.0484 USER MOD Single : A 26 GLN : amide:sc= -1.57 X(o=-1.6,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ -172:sc= -1.09 (180deg=-1.43) USER MOD Single : A 32 LYS NZ :NH3+ -177:sc= 1.76 (180deg=1.6) USER MOD Single : A 35 SER OG : rot 65:sc= 1.28 USER MOD Single : A 40 THR OG1 : rot 150:sc= 0.00117 USER MOD Single : A 47 LYS NZ :NH3+ 154:sc= -0.409 (180deg=-2.06) USER MOD Single : A 54 SER OG : rot 36:sc= -0.0818 USER MOD Single : A 61 SER OG : rot 93:sc= 1.76 USER MOD Single : A 62 ASN :FLIP amide:sc= -0.218 F(o=-1.4,f=-0.22) USER MOD Single : A 63 ASN : amide:sc= -0.0452 X(o=-0.045,f=0) USER MOD Single : A 67 LYS NZ :NH3+ -145:sc= -0.335 (180deg=-1.57) USER MOD Single : A 68 LYS NZ :NH3+ -175:sc= 1.04 (180deg=0.938) USER MOD Single : A 73 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 77 ASN : amide:sc= 1.21 K(o=1.2,f=-0.016) USER MOD Single : A 78 THR OG1 : rot 57:sc= 1.23 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 GLN : amide:sc= -0.147 X(o=-0.15,f=-0.17) USER MOD Single : A 86 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 88 HIS : no HD1:sc= -0.282 X(o=-0.28,f=-0.0086) USER MOD Single : A 91 SER OG : rot -84:sc= 1.22 USER MOD Single : A 92 MET CE :methyl -162:sc= -0.0574 (180deg=-0.684) USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 CYS SG : rot 125:sc= 1.52 USER MOD Single : A 95 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 96 THR OG1 : rot 104:sc= 1.37 USER MOD Single : A 100 TYR OH : rot 82:sc= 0.0137 USER MOD Single : A 102 LYS NZ :NH3+ -179:sc= 0.862 (180deg=0.8) USER MOD ----------------------------------------------------------------- ATOM 358 N CYS A 24 2.504 14.964 -25.541 1.00 1.24 N ATOM 359 CA CYS A 24 1.398 15.653 -26.183 1.00 0.95 C ATOM 360 C CYS A 24 0.601 14.666 -27.024 1.00 0.84 C ATOM 361 O CYS A 24 1.184 13.861 -27.751 1.00 0.77 O ATOM 362 CB CYS A 24 1.915 16.793 -27.062 1.00 0.99 C ATOM 363 SG CYS A 24 0.648 17.566 -28.094 1.00 1.71 S ATOM 0 HA CYS A 24 0.752 16.077 -25.414 1.00 0.95 H new ATOM 0 HB2 CYS A 24 2.362 17.555 -26.424 1.00 0.99 H new ATOM 0 HB3 CYS A 24 2.708 16.410 -27.705 1.00 0.99 H new ATOM 0 HG CYS A 24 1.183 18.519 -28.798 1.00 1.71 H new ATOM 369 N ILE A 25 -0.724 14.737 -26.930 1.00 0.89 N ATOM 370 CA ILE A 25 -1.602 13.803 -27.628 1.00 0.88 C ATOM 371 C ILE A 25 -1.341 13.824 -29.136 1.00 0.74 C ATOM 372 O ILE A 25 -1.333 12.779 -29.788 1.00 0.71 O ATOM 373 CB ILE A 25 -3.097 14.099 -27.332 1.00 1.05 C ATOM 374 CG1 ILE A 25 -4.003 13.084 -28.035 1.00 1.11 C ATOM 375 CG2 ILE A 25 -3.473 15.516 -27.740 1.00 1.09 C ATOM 376 CD1 ILE A 25 -3.816 11.665 -27.544 1.00 1.37 C ATOM 0 H ILE A 25 -1.215 15.436 -26.374 1.00 0.89 H new ATOM 0 HA ILE A 25 -1.376 12.804 -27.254 1.00 0.88 H new ATOM 0 HB ILE A 25 -3.243 14.008 -26.256 1.00 1.05 H new ATOM 0 HG12 ILE A 25 -5.043 13.376 -27.890 1.00 1.11 H new ATOM 0 HG13 ILE A 25 -3.809 13.117 -29.107 1.00 1.11 H new ATOM 0 HG21 ILE A 25 -4.526 15.691 -27.519 1.00 1.09 H new ATOM 0 HG22 ILE A 25 -2.863 16.228 -27.185 1.00 1.09 H new ATOM 0 HG23 ILE A 25 -3.300 15.645 -28.808 1.00 1.09 H new ATOM 0 HD11 ILE A 25 -4.489 11.001 -28.086 1.00 1.37 H new ATOM 0 HD12 ILE A 25 -2.785 11.354 -27.714 1.00 1.37 H new ATOM 0 HD13 ILE A 25 -4.038 11.617 -26.478 1.00 1.37 H new ATOM 388 N GLN A 26 -1.087 15.013 -29.676 1.00 0.69 N ATOM 389 CA GLN A 26 -0.778 15.160 -31.092 1.00 0.64 C ATOM 390 C GLN A 26 0.495 14.396 -31.437 1.00 0.56 C ATOM 391 O GLN A 26 0.551 13.679 -32.434 1.00 0.59 O ATOM 392 CB GLN A 26 -0.616 16.641 -31.447 1.00 0.70 C ATOM 393 CG GLN A 26 -0.351 16.898 -32.924 1.00 0.80 C ATOM 394 CD GLN A 26 -0.184 18.371 -33.238 1.00 1.23 C ATOM 395 OE1 GLN A 26 0.300 19.146 -32.414 1.00 1.75 O ATOM 396 NE2 GLN A 26 -0.590 18.767 -34.433 1.00 1.54 N ATOM 0 H GLN A 26 -1.090 15.888 -29.152 1.00 0.69 H new ATOM 0 HA GLN A 26 -1.603 14.747 -31.673 1.00 0.64 H new ATOM 0 HB2 GLN A 26 -1.519 17.176 -31.152 1.00 0.70 H new ATOM 0 HB3 GLN A 26 0.206 17.056 -30.863 1.00 0.70 H new ATOM 0 HG2 GLN A 26 0.548 16.361 -33.227 1.00 0.80 H new ATOM 0 HG3 GLN A 26 -1.176 16.496 -33.513 1.00 0.80 H new ATOM 0 HE21 GLN A 26 -0.986 18.092 -35.087 1.00 1.54 H new ATOM 0 HE22 GLN A 26 -0.507 19.748 -34.701 1.00 1.54 H new ATOM 405 N LYS A 27 1.504 14.524 -30.582 1.00 0.56 N ATOM 406 CA LYS A 27 2.796 13.891 -30.824 1.00 0.60 C ATOM 407 C LYS A 27 2.705 12.378 -30.650 1.00 0.58 C ATOM 408 O LYS A 27 3.489 11.632 -31.240 1.00 0.58 O ATOM 409 CB LYS A 27 3.866 14.459 -29.890 1.00 0.75 C ATOM 410 CG LYS A 27 4.039 15.968 -29.998 1.00 1.27 C ATOM 411 CD LYS A 27 5.258 16.451 -29.221 1.00 1.53 C ATOM 412 CE LYS A 27 6.523 16.460 -30.076 1.00 1.93 C ATOM 413 NZ LYS A 27 6.808 15.138 -30.695 1.00 2.50 N ATOM 0 H LYS A 27 1.452 15.060 -29.716 1.00 0.56 H new ATOM 0 HA LYS A 27 3.080 14.107 -31.854 1.00 0.60 H new ATOM 0 HB2 LYS A 27 3.609 14.205 -28.862 1.00 0.75 H new ATOM 0 HB3 LYS A 27 4.819 13.977 -30.109 1.00 0.75 H new ATOM 0 HG2 LYS A 27 4.141 16.249 -31.046 1.00 1.27 H new ATOM 0 HG3 LYS A 27 3.146 16.465 -29.620 1.00 1.27 H new ATOM 0 HD2 LYS A 27 5.070 17.456 -28.843 1.00 1.53 H new ATOM 0 HD3 LYS A 27 5.412 15.808 -28.355 1.00 1.53 H new ATOM 0 HE2 LYS A 27 6.421 17.209 -30.861 1.00 1.93 H new ATOM 0 HE3 LYS A 27 7.371 16.758 -29.459 1.00 1.93 H new ATOM 0 HZ1 LYS A 27 7.743 15.162 -31.150 1.00 2.50 H new ATOM 0 HZ2 LYS A 27 6.800 14.402 -29.961 1.00 2.50 H new ATOM 0 HZ3 LYS A 27 6.081 14.924 -31.408 1.00 2.50 H new ATOM 427 N VAL A 28 1.752 11.933 -29.834 1.00 0.62 N ATOM 428 CA VAL A 28 1.509 10.507 -29.647 1.00 0.68 C ATOM 429 C VAL A 28 1.098 9.867 -30.965 1.00 0.62 C ATOM 430 O VAL A 28 1.709 8.900 -31.413 1.00 0.62 O ATOM 431 CB VAL A 28 0.413 10.242 -28.590 1.00 0.77 C ATOM 432 CG1 VAL A 28 0.159 8.751 -28.437 1.00 1.03 C ATOM 433 CG2 VAL A 28 0.798 10.848 -27.253 1.00 1.04 C ATOM 0 H VAL A 28 1.136 12.540 -29.293 1.00 0.62 H new ATOM 0 HA VAL A 28 2.440 10.065 -29.291 1.00 0.68 H new ATOM 0 HB VAL A 28 -0.506 10.716 -28.934 1.00 0.77 H new ATOM 0 HG11 VAL A 28 -0.616 8.589 -27.688 1.00 1.03 H new ATOM 0 HG12 VAL A 28 -0.167 8.338 -29.391 1.00 1.03 H new ATOM 0 HG13 VAL A 28 1.077 8.256 -28.122 1.00 1.03 H new ATOM 0 HG21 VAL A 28 0.012 10.650 -26.524 1.00 1.04 H new ATOM 0 HG22 VAL A 28 1.733 10.406 -26.909 1.00 1.04 H new ATOM 0 HG23 VAL A 28 0.926 11.925 -27.365 1.00 1.04 H new ATOM 443 N ILE A 29 0.070 10.434 -31.587 1.00 0.60 N ATOM 444 CA ILE A 29 -0.414 9.950 -32.876 1.00 0.57 C ATOM 445 C ILE A 29 0.686 10.066 -33.931 1.00 0.52 C ATOM 446 O ILE A 29 0.916 9.133 -34.703 1.00 0.51 O ATOM 447 CB ILE A 29 -1.689 10.714 -33.332 1.00 0.62 C ATOM 448 CG1 ILE A 29 -2.936 10.176 -32.617 1.00 0.75 C ATOM 449 CG2 ILE A 29 -1.883 10.622 -34.839 1.00 0.67 C ATOM 450 CD1 ILE A 29 -2.958 10.415 -31.122 1.00 0.79 C ATOM 0 H ILE A 29 -0.446 11.233 -31.218 1.00 0.60 H new ATOM 0 HA ILE A 29 -0.684 8.900 -32.759 1.00 0.57 H new ATOM 0 HB ILE A 29 -1.550 11.761 -33.064 1.00 0.62 H new ATOM 0 HG12 ILE A 29 -3.819 10.638 -33.058 1.00 0.75 H new ATOM 0 HG13 ILE A 29 -3.010 9.104 -32.801 1.00 0.75 H new ATOM 0 HG21 ILE A 29 -2.783 11.167 -35.124 1.00 0.67 H new ATOM 0 HG22 ILE A 29 -1.021 11.057 -35.344 1.00 0.67 H new ATOM 0 HG23 ILE A 29 -1.984 9.576 -35.130 1.00 0.67 H new ATOM 0 HD11 ILE A 29 -3.875 10.002 -30.701 1.00 0.79 H new ATOM 0 HD12 ILE A 29 -2.097 9.929 -30.663 1.00 0.79 H new ATOM 0 HD13 ILE A 29 -2.918 11.486 -30.924 1.00 0.79 H new ATOM 462 N GLU A 30 1.381 11.204 -33.929 1.00 0.53 N ATOM 463 CA GLU A 30 2.490 11.439 -34.851 1.00 0.55 C ATOM 464 C GLU A 30 3.514 10.315 -34.800 1.00 0.55 C ATOM 465 O GLU A 30 3.857 9.733 -35.822 1.00 0.58 O ATOM 466 CB GLU A 30 3.181 12.760 -34.508 1.00 0.64 C ATOM 467 CG GLU A 30 2.441 13.981 -35.011 1.00 0.99 C ATOM 468 CD GLU A 30 2.509 14.102 -36.516 1.00 1.49 C ATOM 469 OE1 GLU A 30 3.482 14.708 -37.014 1.00 2.20 O ATOM 470 OE2 GLU A 30 1.597 13.598 -37.195 1.00 1.84 O ATOM 0 H GLU A 30 1.193 11.981 -33.295 1.00 0.53 H new ATOM 0 HA GLU A 30 2.075 11.480 -35.858 1.00 0.55 H new ATOM 0 HB2 GLU A 30 3.291 12.832 -33.426 1.00 0.64 H new ATOM 0 HB3 GLU A 30 4.186 12.755 -34.931 1.00 0.64 H new ATOM 0 HG2 GLU A 30 1.398 13.928 -34.698 1.00 0.99 H new ATOM 0 HG3 GLU A 30 2.865 14.876 -34.555 1.00 0.99 H new ATOM 477 N ASP A 31 3.974 9.985 -33.600 1.00 0.57 N ATOM 478 CA ASP A 31 4.999 8.958 -33.428 1.00 0.64 C ATOM 479 C ASP A 31 4.438 7.581 -33.745 1.00 0.57 C ATOM 480 O ASP A 31 5.144 6.701 -34.236 1.00 0.61 O ATOM 481 CB ASP A 31 5.538 8.986 -31.995 1.00 0.80 C ATOM 482 CG ASP A 31 6.638 7.969 -31.759 1.00 1.05 C ATOM 483 OD1 ASP A 31 7.821 8.299 -31.990 1.00 1.17 O ATOM 484 OD2 ASP A 31 6.330 6.840 -31.328 1.00 1.67 O ATOM 0 H ASP A 31 3.655 10.412 -32.730 1.00 0.57 H new ATOM 0 HA ASP A 31 5.815 9.168 -34.120 1.00 0.64 H new ATOM 0 HB2 ASP A 31 5.919 9.983 -31.775 1.00 0.80 H new ATOM 0 HB3 ASP A 31 4.720 8.797 -31.300 1.00 0.80 H new ATOM 489 N LYS A 32 3.154 7.420 -33.486 1.00 0.53 N ATOM 490 CA LYS A 32 2.482 6.147 -33.653 1.00 0.55 C ATOM 491 C LYS A 32 2.381 5.768 -35.133 1.00 0.48 C ATOM 492 O LYS A 32 2.835 4.692 -35.532 1.00 0.52 O ATOM 493 CB LYS A 32 1.106 6.235 -32.997 1.00 0.67 C ATOM 494 CG LYS A 32 0.380 4.912 -32.860 1.00 0.97 C ATOM 495 CD LYS A 32 -0.610 4.971 -31.708 1.00 1.09 C ATOM 496 CE LYS A 32 -1.642 3.866 -31.798 1.00 1.51 C ATOM 497 NZ LYS A 32 -2.543 4.060 -32.960 1.00 2.03 N ATOM 0 H LYS A 32 2.548 8.170 -33.154 1.00 0.53 H new ATOM 0 HA LYS A 32 3.059 5.358 -33.170 1.00 0.55 H new ATOM 0 HB2 LYS A 32 1.219 6.675 -32.006 1.00 0.67 H new ATOM 0 HB3 LYS A 32 0.485 6.915 -33.579 1.00 0.67 H new ATOM 0 HG2 LYS A 32 -0.144 4.679 -33.787 1.00 0.97 H new ATOM 0 HG3 LYS A 32 1.099 4.111 -32.690 1.00 0.97 H new ATOM 0 HD2 LYS A 32 -0.073 4.891 -30.763 1.00 1.09 H new ATOM 0 HD3 LYS A 32 -1.112 5.939 -31.709 1.00 1.09 H new ATOM 0 HE2 LYS A 32 -1.139 2.903 -31.882 1.00 1.51 H new ATOM 0 HE3 LYS A 32 -2.230 3.839 -30.880 1.00 1.51 H new ATOM 0 HZ1 LYS A 32 -3.269 3.316 -32.964 1.00 2.03 H new ATOM 0 HZ2 LYS A 32 -3.002 4.991 -32.892 1.00 2.03 H new ATOM 0 HZ3 LYS A 32 -1.991 4.010 -33.840 1.00 2.03 H new ATOM 511 N LEU A 33 1.818 6.654 -35.951 1.00 0.44 N ATOM 512 CA LEU A 33 1.745 6.403 -37.387 1.00 0.44 C ATOM 513 C LEU A 33 3.127 6.529 -38.039 1.00 0.46 C ATOM 514 O LEU A 33 3.396 5.898 -39.065 1.00 0.51 O ATOM 515 CB LEU A 33 0.715 7.327 -38.064 1.00 0.47 C ATOM 516 CG LEU A 33 0.858 8.835 -37.802 1.00 0.48 C ATOM 517 CD1 LEU A 33 1.930 9.460 -38.683 1.00 0.57 C ATOM 518 CD2 LEU A 33 -0.477 9.532 -38.018 1.00 0.55 C ATOM 0 H LEU A 33 1.411 7.540 -35.650 1.00 0.44 H new ATOM 0 HA LEU A 33 1.405 5.377 -37.530 1.00 0.44 H new ATOM 0 HB2 LEU A 33 0.767 7.163 -39.140 1.00 0.47 H new ATOM 0 HB3 LEU A 33 -0.280 7.019 -37.743 1.00 0.47 H new ATOM 0 HG LEU A 33 1.168 8.965 -36.765 1.00 0.48 H new ATOM 0 HD11 LEU A 33 2.001 10.526 -38.468 1.00 0.57 H new ATOM 0 HD12 LEU A 33 2.890 8.984 -38.481 1.00 0.57 H new ATOM 0 HD13 LEU A 33 1.668 9.318 -39.731 1.00 0.57 H new ATOM 0 HD21 LEU A 33 -0.365 10.600 -37.830 1.00 0.55 H new ATOM 0 HD22 LEU A 33 -0.806 9.377 -39.046 1.00 0.55 H new ATOM 0 HD23 LEU A 33 -1.218 9.119 -37.334 1.00 0.55 H new ATOM 530 N SER A 34 4.003 7.334 -37.437 1.00 0.47 N ATOM 531 CA SER A 34 5.375 7.472 -37.920 1.00 0.53 C ATOM 532 C SER A 34 6.097 6.137 -37.840 1.00 0.54 C ATOM 533 O SER A 34 6.777 5.737 -38.772 1.00 0.59 O ATOM 534 CB SER A 34 6.144 8.523 -37.116 1.00 0.60 C ATOM 535 OG SER A 34 7.486 8.633 -37.559 1.00 1.29 O ATOM 0 H SER A 34 3.786 7.899 -36.616 1.00 0.47 H new ATOM 0 HA SER A 34 5.331 7.799 -38.959 1.00 0.53 H new ATOM 0 HB2 SER A 34 5.648 9.489 -37.209 1.00 0.60 H new ATOM 0 HB3 SER A 34 6.129 8.258 -36.059 1.00 0.60 H new ATOM 0 HG SER A 34 7.951 9.313 -37.028 1.00 1.29 H new ATOM 541 N SER A 35 5.923 5.443 -36.731 1.00 0.55 N ATOM 542 CA SER A 35 6.565 4.155 -36.531 1.00 0.62 C ATOM 543 C SER A 35 6.055 3.124 -37.546 1.00 0.59 C ATOM 544 O SER A 35 6.768 2.183 -37.906 1.00 0.65 O ATOM 545 CB SER A 35 6.327 3.678 -35.098 1.00 0.72 C ATOM 546 OG SER A 35 6.819 4.626 -34.157 1.00 0.78 O ATOM 0 H SER A 35 5.341 5.750 -35.952 1.00 0.55 H new ATOM 0 HA SER A 35 7.637 4.268 -36.690 1.00 0.62 H new ATOM 0 HB2 SER A 35 5.261 3.519 -34.936 1.00 0.72 H new ATOM 0 HB3 SER A 35 6.819 2.718 -34.944 1.00 0.72 H new ATOM 0 HG SER A 35 6.303 5.456 -34.229 1.00 0.78 H new ATOM 552 N ALA A 36 4.823 3.313 -38.016 1.00 0.54 N ATOM 553 CA ALA A 36 4.207 2.375 -38.945 1.00 0.57 C ATOM 554 C ALA A 36 4.672 2.602 -40.385 1.00 0.51 C ATOM 555 O ALA A 36 5.163 1.677 -41.037 1.00 0.52 O ATOM 556 CB ALA A 36 2.689 2.480 -38.861 1.00 0.64 C ATOM 0 H ALA A 36 4.234 4.108 -37.767 1.00 0.54 H new ATOM 0 HA ALA A 36 4.521 1.372 -38.656 1.00 0.57 H new ATOM 0 HB1 ALA A 36 2.236 1.775 -39.559 1.00 0.64 H new ATOM 0 HB2 ALA A 36 2.364 2.246 -37.847 1.00 0.64 H new ATOM 0 HB3 ALA A 36 2.380 3.493 -39.117 1.00 0.64 H new ATOM 562 N LEU A 37 4.525 3.828 -40.877 1.00 0.50 N ATOM 563 CA LEU A 37 4.820 4.127 -42.281 1.00 0.53 C ATOM 564 C LEU A 37 6.223 4.707 -42.453 1.00 0.52 C ATOM 565 O LEU A 37 6.907 4.427 -43.441 1.00 0.62 O ATOM 566 CB LEU A 37 3.779 5.107 -42.837 1.00 0.57 C ATOM 567 CG LEU A 37 2.322 4.629 -42.769 1.00 0.70 C ATOM 568 CD1 LEU A 37 1.383 5.713 -43.286 1.00 0.86 C ATOM 569 CD2 LEU A 37 2.146 3.334 -43.556 1.00 0.94 C ATOM 0 H LEU A 37 4.206 4.628 -40.331 1.00 0.50 H new ATOM 0 HA LEU A 37 4.776 3.190 -42.837 1.00 0.53 H new ATOM 0 HB2 LEU A 37 3.861 6.046 -42.290 1.00 0.57 H new ATOM 0 HB3 LEU A 37 4.025 5.321 -43.877 1.00 0.57 H new ATOM 0 HG LEU A 37 2.070 4.428 -41.728 1.00 0.70 H new ATOM 0 HD11 LEU A 37 0.354 5.359 -43.231 1.00 0.86 H new ATOM 0 HD12 LEU A 37 1.491 6.610 -42.676 1.00 0.86 H new ATOM 0 HD13 LEU A 37 1.632 5.947 -44.321 1.00 0.86 H new ATOM 0 HD21 LEU A 37 1.107 3.010 -43.496 1.00 0.94 H new ATOM 0 HD22 LEU A 37 2.414 3.503 -44.599 1.00 0.94 H new ATOM 0 HD23 LEU A 37 2.791 2.562 -43.136 1.00 0.94 H new ATOM 581 N LYS A 38 6.634 5.499 -41.473 1.00 0.47 N ATOM 582 CA LYS A 38 7.923 6.188 -41.478 1.00 0.52 C ATOM 583 C LYS A 38 8.101 7.102 -42.684 1.00 0.47 C ATOM 584 O LYS A 38 8.632 6.701 -43.722 1.00 0.54 O ATOM 585 CB LYS A 38 9.092 5.206 -41.371 1.00 0.70 C ATOM 586 CG LYS A 38 9.561 5.005 -39.941 1.00 1.32 C ATOM 587 CD LYS A 38 9.903 6.341 -39.293 1.00 1.93 C ATOM 588 CE LYS A 38 10.321 6.186 -37.841 1.00 2.67 C ATOM 589 NZ LYS A 38 10.556 7.506 -37.195 1.00 3.36 N ATOM 0 H LYS A 38 6.076 5.686 -40.640 1.00 0.47 H new ATOM 0 HA LYS A 38 7.925 6.822 -40.591 1.00 0.52 H new ATOM 0 HB2 LYS A 38 8.793 4.245 -41.789 1.00 0.70 H new ATOM 0 HB3 LYS A 38 9.924 5.571 -41.974 1.00 0.70 H new ATOM 0 HG2 LYS A 38 8.783 4.504 -39.365 1.00 1.32 H new ATOM 0 HG3 LYS A 38 10.436 4.354 -39.928 1.00 1.32 H new ATOM 0 HD2 LYS A 38 10.708 6.818 -39.852 1.00 1.93 H new ATOM 0 HD3 LYS A 38 9.039 7.003 -39.352 1.00 1.93 H new ATOM 0 HE2 LYS A 38 9.548 5.645 -37.295 1.00 2.67 H new ATOM 0 HE3 LYS A 38 11.229 5.586 -37.785 1.00 2.67 H new ATOM 0 HZ1 LYS A 38 10.872 7.361 -36.215 1.00 3.36 H new ATOM 0 HZ2 LYS A 38 11.287 8.025 -37.722 1.00 3.36 H new ATOM 0 HZ3 LYS A 38 9.673 8.055 -37.196 1.00 3.36 H new ATOM 603 N PRO A 39 7.639 8.353 -42.565 1.00 0.46 N ATOM 604 CA PRO A 39 7.890 9.379 -43.563 1.00 0.47 C ATOM 605 C PRO A 39 9.255 10.026 -43.362 1.00 0.51 C ATOM 606 O PRO A 39 9.655 10.311 -42.232 1.00 0.63 O ATOM 607 CB PRO A 39 6.769 10.387 -43.316 1.00 0.50 C ATOM 608 CG PRO A 39 6.448 10.261 -41.863 1.00 0.54 C ATOM 609 CD PRO A 39 6.825 8.860 -41.444 1.00 0.52 C ATOM 0 HA PRO A 39 7.901 8.987 -44.580 1.00 0.47 H new ATOM 0 HB2 PRO A 39 7.087 11.400 -43.563 1.00 0.50 H new ATOM 0 HB3 PRO A 39 5.898 10.167 -43.933 1.00 0.50 H new ATOM 0 HG2 PRO A 39 7.001 10.999 -41.281 1.00 0.54 H new ATOM 0 HG3 PRO A 39 5.388 10.444 -41.686 1.00 0.54 H new ATOM 0 HD2 PRO A 39 7.389 8.862 -40.511 1.00 0.52 H new ATOM 0 HD3 PRO A 39 5.942 8.242 -41.282 1.00 0.52 H new ATOM 617 N THR A 40 9.973 10.250 -44.448 1.00 0.52 N ATOM 618 CA THR A 40 11.271 10.888 -44.375 1.00 0.61 C ATOM 619 C THR A 40 11.095 12.391 -44.185 1.00 0.62 C ATOM 620 O THR A 40 11.973 13.080 -43.659 1.00 0.73 O ATOM 621 CB THR A 40 12.108 10.588 -45.634 1.00 0.67 C ATOM 622 OG1 THR A 40 11.358 10.899 -46.816 1.00 0.70 O ATOM 623 CG2 THR A 40 12.518 9.124 -45.665 1.00 0.71 C ATOM 0 H THR A 40 9.677 9.998 -45.391 1.00 0.52 H new ATOM 0 HA THR A 40 11.811 10.484 -43.519 1.00 0.61 H new ATOM 0 HB THR A 40 13.004 11.208 -45.603 1.00 0.67 H new ATOM 0 HG1 THR A 40 11.971 11.172 -47.530 1.00 0.70 H new ATOM 0 HG21 THR A 40 13.108 8.930 -46.561 1.00 0.71 H new ATOM 0 HG22 THR A 40 13.113 8.894 -44.781 1.00 0.71 H new ATOM 0 HG23 THR A 40 11.627 8.497 -45.675 1.00 0.71 H new ATOM 631 N PHE A 41 9.937 12.880 -44.607 1.00 0.54 N ATOM 632 CA PHE A 41 9.536 14.253 -44.366 1.00 0.55 C ATOM 633 C PHE A 41 8.075 14.279 -43.931 1.00 0.48 C ATOM 634 O PHE A 41 7.204 13.753 -44.626 1.00 0.45 O ATOM 635 CB PHE A 41 9.738 15.104 -45.625 1.00 0.57 C ATOM 636 CG PHE A 41 9.376 16.549 -45.431 1.00 0.62 C ATOM 637 CD1 PHE A 41 10.184 17.382 -44.675 1.00 0.69 C ATOM 638 CD2 PHE A 41 8.229 17.075 -46.006 1.00 0.62 C ATOM 639 CE1 PHE A 41 9.855 18.710 -44.493 1.00 0.76 C ATOM 640 CE2 PHE A 41 7.896 18.403 -45.828 1.00 0.70 C ATOM 641 CZ PHE A 41 8.709 19.222 -45.070 1.00 0.75 C ATOM 0 H PHE A 41 9.251 12.333 -45.126 1.00 0.54 H new ATOM 0 HA PHE A 41 10.156 14.675 -43.575 1.00 0.55 H new ATOM 0 HB2 PHE A 41 10.780 15.037 -45.937 1.00 0.57 H new ATOM 0 HB3 PHE A 41 9.136 14.691 -46.434 1.00 0.57 H new ATOM 0 HD1 PHE A 41 11.082 16.988 -44.223 1.00 0.69 H new ATOM 0 HD2 PHE A 41 7.589 16.439 -46.600 1.00 0.62 H new ATOM 0 HE1 PHE A 41 10.493 19.348 -43.900 1.00 0.76 H new ATOM 0 HE2 PHE A 41 7.000 18.801 -46.281 1.00 0.70 H new ATOM 0 HZ PHE A 41 8.450 20.261 -44.928 1.00 0.75 H new ATOM 651 N LEU A 42 7.815 14.867 -42.773 1.00 0.50 N ATOM 652 CA LEU A 42 6.465 14.913 -42.228 1.00 0.48 C ATOM 653 C LEU A 42 6.151 16.311 -41.708 1.00 0.54 C ATOM 654 O LEU A 42 6.766 16.777 -40.749 1.00 0.64 O ATOM 655 CB LEU A 42 6.319 13.881 -41.104 1.00 0.53 C ATOM 656 CG LEU A 42 4.924 13.767 -40.481 1.00 0.60 C ATOM 657 CD1 LEU A 42 3.908 13.303 -41.514 1.00 1.03 C ATOM 658 CD2 LEU A 42 4.948 12.815 -39.296 1.00 1.55 C ATOM 0 H LEU A 42 8.521 15.319 -42.192 1.00 0.50 H new ATOM 0 HA LEU A 42 5.757 14.673 -43.021 1.00 0.48 H new ATOM 0 HB2 LEU A 42 6.603 12.904 -41.494 1.00 0.53 H new ATOM 0 HB3 LEU A 42 7.030 14.128 -40.315 1.00 0.53 H new ATOM 0 HG LEU A 42 4.626 14.754 -40.128 1.00 0.60 H new ATOM 0 HD11 LEU A 42 2.925 13.229 -41.050 1.00 1.03 H new ATOM 0 HD12 LEU A 42 3.869 14.020 -42.334 1.00 1.03 H new ATOM 0 HD13 LEU A 42 4.201 12.327 -41.900 1.00 1.03 H new ATOM 0 HD21 LEU A 42 3.949 12.745 -38.865 1.00 1.55 H new ATOM 0 HD22 LEU A 42 5.269 11.828 -39.629 1.00 1.55 H new ATOM 0 HD23 LEU A 42 5.643 13.188 -38.544 1.00 1.55 H new ATOM 670 N GLU A 43 5.208 16.980 -42.352 1.00 0.57 N ATOM 671 CA GLU A 43 4.809 18.317 -41.939 1.00 0.69 C ATOM 672 C GLU A 43 3.335 18.357 -41.578 1.00 0.60 C ATOM 673 O GLU A 43 2.481 17.982 -42.377 1.00 0.53 O ATOM 674 CB GLU A 43 5.095 19.346 -43.037 1.00 0.82 C ATOM 675 CG GLU A 43 4.440 20.692 -42.764 1.00 1.00 C ATOM 676 CD GLU A 43 4.810 21.765 -43.763 1.00 1.62 C ATOM 677 OE1 GLU A 43 4.583 21.572 -44.976 1.00 2.23 O ATOM 678 OE2 GLU A 43 5.304 22.826 -43.332 1.00 2.19 O ATOM 0 H GLU A 43 4.704 16.620 -43.163 1.00 0.57 H new ATOM 0 HA GLU A 43 5.398 18.572 -41.058 1.00 0.69 H new ATOM 0 HB2 GLU A 43 6.172 19.483 -43.130 1.00 0.82 H new ATOM 0 HB3 GLU A 43 4.739 18.960 -43.992 1.00 0.82 H new ATOM 0 HG2 GLU A 43 3.357 20.566 -42.765 1.00 1.00 H new ATOM 0 HG3 GLU A 43 4.721 21.026 -41.765 1.00 1.00 H new ATOM 685 N LEU A 44 3.039 18.812 -40.375 1.00 0.67 N ATOM 686 CA LEU A 44 1.660 18.992 -39.964 1.00 0.65 C ATOM 687 C LEU A 44 1.145 20.358 -40.387 1.00 0.64 C ATOM 688 O LEU A 44 1.710 21.394 -40.025 1.00 0.77 O ATOM 689 CB LEU A 44 1.505 18.820 -38.455 1.00 0.82 C ATOM 690 CG LEU A 44 1.656 17.388 -37.957 1.00 0.97 C ATOM 691 CD1 LEU A 44 1.525 17.341 -36.450 1.00 1.27 C ATOM 692 CD2 LEU A 44 0.616 16.492 -38.607 1.00 1.72 C ATOM 0 H LEU A 44 3.731 19.062 -39.669 1.00 0.67 H new ATOM 0 HA LEU A 44 1.067 18.223 -40.460 1.00 0.65 H new ATOM 0 HB2 LEU A 44 2.245 19.444 -37.954 1.00 0.82 H new ATOM 0 HB3 LEU A 44 0.523 19.191 -38.160 1.00 0.82 H new ATOM 0 HG LEU A 44 2.647 17.025 -38.231 1.00 0.97 H new ATOM 0 HD11 LEU A 44 1.635 16.312 -36.107 1.00 1.27 H new ATOM 0 HD12 LEU A 44 2.301 17.959 -35.998 1.00 1.27 H new ATOM 0 HD13 LEU A 44 0.545 17.718 -36.158 1.00 1.27 H new ATOM 0 HD21 LEU A 44 0.735 15.472 -38.242 1.00 1.72 H new ATOM 0 HD22 LEU A 44 -0.382 16.852 -38.357 1.00 1.72 H new ATOM 0 HD23 LEU A 44 0.747 16.508 -39.689 1.00 1.72 H new ATOM 704 N VAL A 45 0.079 20.347 -41.161 1.00 0.57 N ATOM 705 CA VAL A 45 -0.585 21.562 -41.581 1.00 0.63 C ATOM 706 C VAL A 45 -1.897 21.695 -40.829 1.00 0.60 C ATOM 707 O VAL A 45 -2.823 20.902 -41.028 1.00 0.56 O ATOM 708 CB VAL A 45 -0.856 21.576 -43.102 1.00 0.73 C ATOM 709 CG1 VAL A 45 -1.564 22.857 -43.516 1.00 1.08 C ATOM 710 CG2 VAL A 45 0.441 21.415 -43.877 1.00 0.90 C ATOM 0 H VAL A 45 -0.351 19.493 -41.517 1.00 0.57 H new ATOM 0 HA VAL A 45 0.072 22.402 -41.356 1.00 0.63 H new ATOM 0 HB VAL A 45 -1.508 20.735 -43.336 1.00 0.73 H new ATOM 0 HG11 VAL A 45 -1.743 22.842 -44.591 1.00 1.08 H new ATOM 0 HG12 VAL A 45 -2.516 22.933 -42.990 1.00 1.08 H new ATOM 0 HG13 VAL A 45 -0.941 23.715 -43.264 1.00 1.08 H new ATOM 0 HG21 VAL A 45 0.230 21.427 -44.946 1.00 0.90 H new ATOM 0 HG22 VAL A 45 1.116 22.235 -43.631 1.00 0.90 H new ATOM 0 HG23 VAL A 45 0.909 20.467 -43.610 1.00 0.90 H new ATOM 720 N ASP A 46 -1.960 22.673 -39.943 1.00 0.76 N ATOM 721 CA ASP A 46 -3.140 22.885 -39.120 1.00 0.83 C ATOM 722 C ASP A 46 -4.296 23.381 -39.984 1.00 0.80 C ATOM 723 O ASP A 46 -4.333 24.547 -40.381 1.00 0.99 O ATOM 724 CB ASP A 46 -2.825 23.889 -38.007 1.00 1.16 C ATOM 725 CG ASP A 46 -3.839 23.862 -36.882 1.00 1.38 C ATOM 726 OD1 ASP A 46 -4.844 24.601 -36.960 1.00 1.57 O ATOM 727 OD2 ASP A 46 -3.623 23.113 -35.906 1.00 1.83 O ATOM 0 H ASP A 46 -1.204 23.337 -39.774 1.00 0.76 H new ATOM 0 HA ASP A 46 -3.434 21.941 -38.661 1.00 0.83 H new ATOM 0 HB2 ASP A 46 -1.836 23.676 -37.602 1.00 1.16 H new ATOM 0 HB3 ASP A 46 -2.787 24.893 -38.431 1.00 1.16 H new ATOM 732 N LYS A 47 -5.215 22.478 -40.302 1.00 0.81 N ATOM 733 CA LYS A 47 -6.349 22.795 -41.165 1.00 1.03 C ATOM 734 C LYS A 47 -7.407 23.586 -40.409 1.00 1.12 C ATOM 735 O LYS A 47 -7.369 23.680 -39.182 1.00 1.66 O ATOM 736 CB LYS A 47 -6.972 21.512 -41.720 1.00 1.36 C ATOM 737 CG LYS A 47 -6.212 20.889 -42.882 1.00 1.85 C ATOM 738 CD LYS A 47 -6.361 21.706 -44.156 1.00 2.14 C ATOM 739 CE LYS A 47 -5.955 20.906 -45.389 1.00 2.34 C ATOM 740 NZ LYS A 47 -4.489 20.652 -45.456 1.00 2.76 N ATOM 0 H LYS A 47 -5.198 21.513 -39.973 1.00 0.81 H new ATOM 0 HA LYS A 47 -5.979 23.404 -41.990 1.00 1.03 H new ATOM 0 HB2 LYS A 47 -7.042 20.780 -40.915 1.00 1.36 H new ATOM 0 HB3 LYS A 47 -7.990 21.729 -42.044 1.00 1.36 H new ATOM 0 HG2 LYS A 47 -5.156 20.807 -42.624 1.00 1.85 H new ATOM 0 HG3 LYS A 47 -6.577 19.877 -43.054 1.00 1.85 H new ATOM 0 HD2 LYS A 47 -7.395 22.034 -44.259 1.00 2.14 H new ATOM 0 HD3 LYS A 47 -5.747 22.604 -44.086 1.00 2.14 H new ATOM 0 HE2 LYS A 47 -6.484 19.953 -45.389 1.00 2.34 H new ATOM 0 HE3 LYS A 47 -6.267 21.444 -46.284 1.00 2.34 H new ATOM 0 HZ1 LYS A 47 -4.311 19.789 -46.008 1.00 2.76 H new ATOM 0 HZ2 LYS A 47 -4.017 21.459 -45.913 1.00 2.76 H new ATOM 0 HZ3 LYS A 47 -4.113 20.531 -44.494 1.00 2.76 H new ATOM 815 N SER A 54 -8.957 19.632 -36.478 1.00 1.25 N ATOM 816 CA SER A 54 -8.630 18.882 -37.677 1.00 1.00 C ATOM 817 C SER A 54 -7.165 19.072 -38.058 1.00 0.82 C ATOM 818 O SER A 54 -6.715 20.193 -38.304 1.00 0.89 O ATOM 819 CB SER A 54 -9.537 19.320 -38.827 1.00 1.14 C ATOM 820 OG SER A 54 -10.904 19.199 -38.469 1.00 1.71 O ATOM 0 HA SER A 54 -8.792 17.823 -37.476 1.00 1.00 H new ATOM 0 HB2 SER A 54 -9.317 20.353 -39.095 1.00 1.14 H new ATOM 0 HB3 SER A 54 -9.333 18.712 -39.708 1.00 1.14 H new ATOM 0 HG SER A 54 -11.016 19.429 -37.523 1.00 1.71 H new ATOM 826 N PHE A 55 -6.430 17.973 -38.110 1.00 0.67 N ATOM 827 CA PHE A 55 -5.016 18.014 -38.460 1.00 0.60 C ATOM 828 C PHE A 55 -4.787 17.364 -39.813 1.00 0.52 C ATOM 829 O PHE A 55 -5.384 16.339 -40.119 1.00 0.50 O ATOM 830 CB PHE A 55 -4.162 17.299 -37.407 1.00 0.67 C ATOM 831 CG PHE A 55 -4.199 17.939 -36.050 1.00 0.81 C ATOM 832 CD1 PHE A 55 -3.803 19.254 -35.882 1.00 0.86 C ATOM 833 CD2 PHE A 55 -4.618 17.219 -34.945 1.00 0.99 C ATOM 834 CE1 PHE A 55 -3.827 19.841 -34.632 1.00 1.03 C ATOM 835 CE2 PHE A 55 -4.644 17.800 -33.693 1.00 1.15 C ATOM 836 CZ PHE A 55 -4.248 19.114 -33.536 1.00 1.15 C ATOM 0 H PHE A 55 -6.789 17.038 -37.914 1.00 0.67 H new ATOM 0 HA PHE A 55 -4.718 19.062 -38.501 1.00 0.60 H new ATOM 0 HB2 PHE A 55 -4.501 16.267 -37.319 1.00 0.67 H new ATOM 0 HB3 PHE A 55 -3.129 17.267 -37.754 1.00 0.67 H new ATOM 0 HD1 PHE A 55 -3.472 19.827 -36.736 1.00 0.86 H new ATOM 0 HD2 PHE A 55 -4.928 16.191 -35.063 1.00 0.99 H new ATOM 0 HE1 PHE A 55 -3.517 20.868 -34.512 1.00 1.03 H new ATOM 0 HE2 PHE A 55 -4.973 17.228 -32.838 1.00 1.15 H new ATOM 0 HZ PHE A 55 -4.268 19.572 -32.558 1.00 1.15 H new ATOM 846 N ASP A 56 -3.935 17.971 -40.619 1.00 0.51 N ATOM 847 CA ASP A 56 -3.564 17.408 -41.911 1.00 0.52 C ATOM 848 C ASP A 56 -2.080 17.086 -41.909 1.00 0.50 C ATOM 849 O ASP A 56 -1.256 17.955 -41.652 1.00 0.55 O ATOM 850 CB ASP A 56 -3.896 18.392 -43.036 1.00 0.58 C ATOM 851 CG ASP A 56 -3.448 17.918 -44.407 1.00 0.64 C ATOM 852 OD1 ASP A 56 -4.135 17.064 -45.005 1.00 1.35 O ATOM 853 OD2 ASP A 56 -2.446 18.453 -44.921 1.00 1.23 O ATOM 0 H ASP A 56 -3.483 18.859 -40.403 1.00 0.51 H new ATOM 0 HA ASP A 56 -4.131 16.493 -42.082 1.00 0.52 H new ATOM 0 HB2 ASP A 56 -4.972 18.562 -43.053 1.00 0.58 H new ATOM 0 HB3 ASP A 56 -3.425 19.351 -42.820 1.00 0.58 H new ATOM 858 N ALA A 57 -1.739 15.841 -42.172 1.00 0.48 N ATOM 859 CA ALA A 57 -0.351 15.419 -42.126 1.00 0.48 C ATOM 860 C ALA A 57 0.200 15.216 -43.526 1.00 0.44 C ATOM 861 O ALA A 57 -0.270 14.351 -44.273 1.00 0.46 O ATOM 862 CB ALA A 57 -0.212 14.138 -41.320 1.00 0.51 C ATOM 0 H ALA A 57 -2.400 15.105 -42.419 1.00 0.48 H new ATOM 0 HA ALA A 57 0.225 16.206 -41.640 1.00 0.48 H new ATOM 0 HB1 ALA A 57 0.835 13.835 -41.295 1.00 0.51 H new ATOM 0 HB2 ALA A 57 -0.565 14.308 -40.303 1.00 0.51 H new ATOM 0 HB3 ALA A 57 -0.807 13.350 -41.783 1.00 0.51 H new ATOM 868 N VAL A 58 1.179 16.026 -43.890 1.00 0.42 N ATOM 869 CA VAL A 58 1.879 15.846 -45.145 1.00 0.41 C ATOM 870 C VAL A 58 2.925 14.763 -44.965 1.00 0.39 C ATOM 871 O VAL A 58 3.921 14.958 -44.265 1.00 0.41 O ATOM 872 CB VAL A 58 2.567 17.145 -45.613 1.00 0.48 C ATOM 873 CG1 VAL A 58 3.180 16.966 -46.994 1.00 0.51 C ATOM 874 CG2 VAL A 58 1.586 18.305 -45.610 1.00 0.55 C ATOM 0 H VAL A 58 1.506 16.815 -43.332 1.00 0.42 H new ATOM 0 HA VAL A 58 1.151 15.565 -45.906 1.00 0.41 H new ATOM 0 HB VAL A 58 3.369 17.373 -44.911 1.00 0.48 H new ATOM 0 HG11 VAL A 58 3.659 17.895 -47.303 1.00 0.51 H new ATOM 0 HG12 VAL A 58 3.922 16.168 -46.962 1.00 0.51 H new ATOM 0 HG13 VAL A 58 2.399 16.706 -47.708 1.00 0.51 H new ATOM 0 HG21 VAL A 58 2.093 19.211 -45.943 1.00 0.55 H new ATOM 0 HG22 VAL A 58 0.758 18.083 -46.284 1.00 0.55 H new ATOM 0 HG23 VAL A 58 1.202 18.454 -44.601 1.00 0.55 H new ATOM 884 N ILE A 59 2.700 13.635 -45.603 1.00 0.38 N ATOM 885 CA ILE A 59 3.544 12.478 -45.421 1.00 0.40 C ATOM 886 C ILE A 59 4.337 12.191 -46.691 1.00 0.44 C ATOM 887 O ILE A 59 3.791 11.770 -47.715 1.00 0.65 O ATOM 888 CB ILE A 59 2.701 11.248 -44.963 1.00 0.49 C ATOM 889 CG1 ILE A 59 3.548 9.962 -44.887 1.00 1.18 C ATOM 890 CG2 ILE A 59 1.483 11.053 -45.860 1.00 0.77 C ATOM 891 CD1 ILE A 59 3.523 9.108 -46.143 1.00 0.80 C ATOM 0 H ILE A 59 1.931 13.496 -46.259 1.00 0.38 H new ATOM 0 HA ILE A 59 4.264 12.687 -44.629 1.00 0.40 H new ATOM 0 HB ILE A 59 2.348 11.458 -43.953 1.00 0.49 H new ATOM 0 HG12 ILE A 59 4.581 10.236 -44.671 1.00 1.18 H new ATOM 0 HG13 ILE A 59 3.196 9.361 -44.049 1.00 1.18 H new ATOM 0 HG21 ILE A 59 0.914 10.189 -45.518 1.00 0.77 H new ATOM 0 HG22 ILE A 59 0.854 11.942 -45.818 1.00 0.77 H new ATOM 0 HG23 ILE A 59 1.810 10.889 -46.887 1.00 0.77 H new ATOM 0 HD11 ILE A 59 4.147 8.226 -45.996 1.00 0.80 H new ATOM 0 HD12 ILE A 59 2.499 8.798 -46.352 1.00 0.80 H new ATOM 0 HD13 ILE A 59 3.905 9.686 -46.984 1.00 0.80 H new ATOM 903 N VAL A 60 5.624 12.473 -46.619 1.00 0.39 N ATOM 904 CA VAL A 60 6.547 12.166 -47.691 1.00 0.42 C ATOM 905 C VAL A 60 7.367 10.956 -47.287 1.00 0.40 C ATOM 906 O VAL A 60 8.230 11.050 -46.416 1.00 0.44 O ATOM 907 CB VAL A 60 7.483 13.356 -47.991 1.00 0.51 C ATOM 908 CG1 VAL A 60 8.432 13.021 -49.128 1.00 0.58 C ATOM 909 CG2 VAL A 60 6.674 14.602 -48.318 1.00 0.58 C ATOM 0 H VAL A 60 6.058 12.922 -45.813 1.00 0.39 H new ATOM 0 HA VAL A 60 5.978 11.959 -48.598 1.00 0.42 H new ATOM 0 HB VAL A 60 8.078 13.556 -47.100 1.00 0.51 H new ATOM 0 HG11 VAL A 60 9.082 13.874 -49.322 1.00 0.58 H new ATOM 0 HG12 VAL A 60 9.038 12.158 -48.854 1.00 0.58 H new ATOM 0 HG13 VAL A 60 7.858 12.791 -50.025 1.00 0.58 H new ATOM 0 HG21 VAL A 60 7.351 15.431 -48.527 1.00 0.58 H new ATOM 0 HG22 VAL A 60 6.052 14.413 -49.193 1.00 0.58 H new ATOM 0 HG23 VAL A 60 6.039 14.857 -47.469 1.00 0.58 H new ATOM 919 N SER A 61 7.087 9.811 -47.890 1.00 0.39 N ATOM 920 CA SER A 61 7.676 8.568 -47.413 1.00 0.42 C ATOM 921 C SER A 61 8.036 7.616 -48.543 1.00 0.42 C ATOM 922 O SER A 61 7.366 7.567 -49.578 1.00 0.43 O ATOM 923 CB SER A 61 6.713 7.876 -46.446 1.00 0.45 C ATOM 924 OG SER A 61 7.203 6.609 -46.044 1.00 0.84 O ATOM 0 H SER A 61 6.468 9.715 -48.695 1.00 0.39 H new ATOM 0 HA SER A 61 8.603 8.829 -46.903 1.00 0.42 H new ATOM 0 HB2 SER A 61 6.563 8.505 -45.568 1.00 0.45 H new ATOM 0 HB3 SER A 61 5.740 7.757 -46.923 1.00 0.45 H new ATOM 0 HG SER A 61 7.707 6.703 -45.209 1.00 0.84 H new ATOM 930 N ASN A 62 9.104 6.857 -48.319 1.00 0.51 N ATOM 931 CA ASN A 62 9.520 5.793 -49.211 1.00 0.57 C ATOM 932 C ASN A 62 8.468 4.691 -49.268 1.00 0.56 C ATOM 933 O ASN A 62 8.403 3.933 -50.235 1.00 0.59 O ATOM 934 CB ASN A 62 10.838 5.197 -48.716 1.00 0.75 C ATOM 935 CG ASN A 62 11.806 4.937 -49.841 1.00 0.86 C ATOM 936 OD1 ASN A 62 11.886 5.876 -50.765 1.00 1.67 O flip ATOM 937 ND2 ASN A 62 12.508 3.926 -49.856 1.00 0.76 N flip ATOM 0 H ASN A 62 9.707 6.968 -47.504 1.00 0.51 H new ATOM 0 HA ASN A 62 9.647 6.212 -50.209 1.00 0.57 H new ATOM 0 HB2 ASN A 62 11.294 5.877 -47.997 1.00 0.75 H new ATOM 0 HB3 ASN A 62 10.637 4.264 -48.189 1.00 0.75 H new ATOM 0 HD21 ASN A 62 12.411 3.227 -49.120 1.00 0.76 H new ATOM 0 HD22 ASN A 62 13.187 3.788 -50.605 1.00 0.76 H new ATOM 944 N ASN A 63 7.637 4.622 -48.235 1.00 0.57 N ATOM 945 CA ASN A 63 6.618 3.582 -48.129 1.00 0.66 C ATOM 946 C ASN A 63 5.614 3.706 -49.263 1.00 0.67 C ATOM 947 O ASN A 63 5.125 2.710 -49.792 1.00 0.86 O ATOM 948 CB ASN A 63 5.900 3.672 -46.777 1.00 0.73 C ATOM 949 CG ASN A 63 4.886 2.558 -46.571 1.00 1.03 C ATOM 950 OD1 ASN A 63 5.220 1.488 -46.062 1.00 1.81 O ATOM 951 ND2 ASN A 63 3.643 2.804 -46.954 1.00 1.00 N ATOM 0 H ASN A 63 7.649 5.278 -47.454 1.00 0.57 H new ATOM 0 HA ASN A 63 7.109 2.611 -48.201 1.00 0.66 H new ATOM 0 HB2 ASN A 63 6.638 3.637 -45.976 1.00 0.73 H new ATOM 0 HB3 ASN A 63 5.395 4.635 -46.703 1.00 0.73 H new ATOM 0 HD21 ASN A 63 2.921 2.094 -46.831 1.00 1.00 H new ATOM 0 HD22 ASN A 63 3.407 3.704 -47.372 1.00 1.00 H new ATOM 958 N PHE A 64 5.324 4.940 -49.650 1.00 0.60 N ATOM 959 CA PHE A 64 4.383 5.184 -50.727 1.00 0.67 C ATOM 960 C PHE A 64 5.133 5.485 -52.021 1.00 0.60 C ATOM 961 O PHE A 64 4.548 5.909 -53.014 1.00 0.65 O ATOM 962 CB PHE A 64 3.431 6.329 -50.364 1.00 0.80 C ATOM 963 CG PHE A 64 2.259 6.449 -51.301 1.00 1.48 C ATOM 964 CD1 PHE A 64 1.385 5.388 -51.470 1.00 1.84 C ATOM 965 CD2 PHE A 64 2.044 7.612 -52.023 1.00 2.11 C ATOM 966 CE1 PHE A 64 0.315 5.484 -52.339 1.00 2.66 C ATOM 967 CE2 PHE A 64 0.977 7.712 -52.895 1.00 2.95 C ATOM 968 CZ PHE A 64 0.112 6.648 -53.051 1.00 3.19 C ATOM 0 H PHE A 64 5.725 5.781 -49.236 1.00 0.60 H new ATOM 0 HA PHE A 64 3.783 4.287 -50.878 1.00 0.67 H new ATOM 0 HB2 PHE A 64 3.062 6.178 -49.350 1.00 0.80 H new ATOM 0 HB3 PHE A 64 3.986 7.267 -50.365 1.00 0.80 H new ATOM 0 HD1 PHE A 64 1.542 4.474 -50.916 1.00 1.84 H new ATOM 0 HD2 PHE A 64 2.717 8.448 -51.903 1.00 2.11 H new ATOM 0 HE1 PHE A 64 -0.360 4.650 -52.460 1.00 2.66 H new ATOM 0 HE2 PHE A 64 0.820 8.622 -53.454 1.00 2.95 H new ATOM 0 HZ PHE A 64 -0.724 6.727 -53.730 1.00 3.19 H new ATOM 978 N GLU A 65 6.437 5.234 -52.015 1.00 0.58 N ATOM 979 CA GLU A 65 7.244 5.398 -53.193 1.00 0.61 C ATOM 980 C GLU A 65 7.073 4.157 -54.060 1.00 0.65 C ATOM 981 O GLU A 65 7.158 4.214 -55.290 1.00 0.75 O ATOM 982 CB GLU A 65 8.696 5.651 -52.766 1.00 0.71 C ATOM 983 CG GLU A 65 9.726 4.960 -53.618 1.00 0.87 C ATOM 984 CD GLU A 65 9.838 5.547 -55.015 1.00 1.55 C ATOM 985 OE1 GLU A 65 9.557 6.750 -55.186 1.00 2.11 O ATOM 986 OE2 GLU A 65 10.200 4.800 -55.947 1.00 2.14 O ATOM 0 H GLU A 65 6.951 4.914 -51.194 1.00 0.58 H new ATOM 0 HA GLU A 65 6.937 6.258 -53.788 1.00 0.61 H new ATOM 0 HB2 GLU A 65 8.886 6.724 -52.787 1.00 0.71 H new ATOM 0 HB3 GLU A 65 8.820 5.326 -51.733 1.00 0.71 H new ATOM 0 HG2 GLU A 65 10.697 5.022 -53.126 1.00 0.87 H new ATOM 0 HG3 GLU A 65 9.475 3.902 -53.694 1.00 0.87 H new ATOM 993 N ASP A 66 6.789 3.037 -53.396 1.00 0.69 N ATOM 994 CA ASP A 66 6.308 1.842 -54.078 1.00 0.84 C ATOM 995 C ASP A 66 5.038 2.204 -54.839 1.00 0.80 C ATOM 996 O ASP A 66 4.823 1.767 -55.971 1.00 0.93 O ATOM 997 CB ASP A 66 6.039 0.728 -53.065 1.00 1.00 C ATOM 998 CG ASP A 66 5.456 -0.511 -53.702 1.00 1.40 C ATOM 999 OD1 ASP A 66 6.230 -1.336 -54.236 1.00 1.94 O ATOM 1000 OD2 ASP A 66 4.226 -0.671 -53.666 1.00 2.03 O ATOM 0 H ASP A 66 6.885 2.935 -52.386 1.00 0.69 H new ATOM 0 HA ASP A 66 7.061 1.477 -54.777 1.00 0.84 H new ATOM 0 HB2 ASP A 66 6.970 0.469 -52.561 1.00 1.00 H new ATOM 0 HB3 ASP A 66 5.354 1.095 -52.301 1.00 1.00 H new ATOM 1005 N LYS A 67 4.206 3.007 -54.175 1.00 0.78 N ATOM 1006 CA LYS A 67 3.158 3.790 -54.825 1.00 0.88 C ATOM 1007 C LYS A 67 1.947 2.946 -55.246 1.00 0.78 C ATOM 1008 O LYS A 67 1.200 3.323 -56.150 1.00 0.86 O ATOM 1009 CB LYS A 67 3.768 4.561 -56.010 1.00 1.17 C ATOM 1010 CG LYS A 67 2.938 5.740 -56.493 1.00 1.67 C ATOM 1011 CD LYS A 67 3.800 6.864 -57.068 1.00 2.00 C ATOM 1012 CE LYS A 67 4.700 6.396 -58.209 1.00 2.46 C ATOM 1013 NZ LYS A 67 6.016 5.875 -57.732 1.00 3.31 N ATOM 0 H LYS A 67 4.242 3.132 -53.163 1.00 0.78 H new ATOM 0 HA LYS A 67 2.764 4.500 -54.098 1.00 0.88 H new ATOM 0 HB2 LYS A 67 4.755 4.922 -55.722 1.00 1.17 H new ATOM 0 HB3 LYS A 67 3.912 3.870 -56.841 1.00 1.17 H new ATOM 0 HG2 LYS A 67 2.236 5.399 -57.254 1.00 1.67 H new ATOM 0 HG3 LYS A 67 2.346 6.128 -55.664 1.00 1.67 H new ATOM 0 HD2 LYS A 67 3.153 7.664 -57.427 1.00 2.00 H new ATOM 0 HD3 LYS A 67 4.417 7.285 -56.274 1.00 2.00 H new ATOM 0 HE2 LYS A 67 4.188 5.616 -58.773 1.00 2.46 H new ATOM 0 HE3 LYS A 67 4.870 7.226 -58.895 1.00 2.46 H new ATOM 0 HZ1 LYS A 67 6.757 6.121 -58.419 1.00 3.31 H new ATOM 0 HZ2 LYS A 67 6.244 6.299 -56.810 1.00 3.31 H new ATOM 0 HZ3 LYS A 67 5.965 4.841 -57.634 1.00 3.31 H new ATOM 1027 N LYS A 68 1.728 1.819 -54.576 1.00 0.83 N ATOM 1028 CA LYS A 68 0.490 1.075 -54.759 1.00 0.90 C ATOM 1029 C LYS A 68 -0.655 1.788 -54.050 1.00 0.82 C ATOM 1030 O LYS A 68 -0.603 2.007 -52.838 1.00 0.87 O ATOM 1031 CB LYS A 68 0.611 -0.343 -54.217 1.00 1.16 C ATOM 1032 CG LYS A 68 1.590 -1.212 -54.975 1.00 1.35 C ATOM 1033 CD LYS A 68 1.392 -2.672 -54.628 1.00 1.37 C ATOM 1034 CE LYS A 68 1.602 -2.943 -53.142 1.00 1.55 C ATOM 1035 NZ LYS A 68 3.013 -2.734 -52.725 1.00 1.99 N ATOM 0 H LYS A 68 2.382 1.407 -53.911 1.00 0.83 H new ATOM 0 HA LYS A 68 0.288 1.021 -55.829 1.00 0.90 H new ATOM 0 HB2 LYS A 68 0.917 -0.296 -53.172 1.00 1.16 H new ATOM 0 HB3 LYS A 68 -0.371 -0.815 -54.241 1.00 1.16 H new ATOM 0 HG2 LYS A 68 1.458 -1.067 -56.047 1.00 1.35 H new ATOM 0 HG3 LYS A 68 2.610 -0.912 -54.736 1.00 1.35 H new ATOM 0 HD2 LYS A 68 0.386 -2.978 -54.913 1.00 1.37 H new ATOM 0 HD3 LYS A 68 2.087 -3.279 -55.208 1.00 1.37 H new ATOM 0 HE2 LYS A 68 0.953 -2.289 -52.560 1.00 1.55 H new ATOM 0 HE3 LYS A 68 1.307 -3.968 -52.916 1.00 1.55 H new ATOM 0 HZ1 LYS A 68 3.125 -3.011 -51.729 1.00 1.99 H new ATOM 0 HZ2 LYS A 68 3.640 -3.314 -53.318 1.00 1.99 H new ATOM 0 HZ3 LYS A 68 3.263 -1.730 -52.836 1.00 1.99 H new ATOM 1049 N LEU A 69 -1.696 2.134 -54.793 1.00 0.84 N ATOM 1050 CA LEU A 69 -2.792 2.911 -54.226 1.00 0.91 C ATOM 1051 C LEU A 69 -3.658 2.047 -53.311 1.00 0.85 C ATOM 1052 O LEU A 69 -4.200 2.538 -52.319 1.00 0.83 O ATOM 1053 CB LEU A 69 -3.627 3.594 -55.326 1.00 1.16 C ATOM 1054 CG LEU A 69 -4.329 2.680 -56.335 1.00 1.63 C ATOM 1055 CD1 LEU A 69 -5.695 2.241 -55.823 1.00 1.97 C ATOM 1056 CD2 LEU A 69 -4.461 3.384 -57.677 1.00 2.33 C ATOM 0 H LEU A 69 -1.806 1.893 -55.778 1.00 0.84 H new ATOM 0 HA LEU A 69 -2.359 3.704 -53.616 1.00 0.91 H new ATOM 0 HB2 LEU A 69 -4.385 4.210 -54.842 1.00 1.16 H new ATOM 0 HB3 LEU A 69 -2.973 4.269 -55.878 1.00 1.16 H new ATOM 0 HG LEU A 69 -3.720 1.785 -56.466 1.00 1.63 H new ATOM 0 HD11 LEU A 69 -6.169 1.593 -56.561 1.00 1.97 H new ATOM 0 HD12 LEU A 69 -5.575 1.697 -54.886 1.00 1.97 H new ATOM 0 HD13 LEU A 69 -6.320 3.118 -55.655 1.00 1.97 H new ATOM 0 HD21 LEU A 69 -4.961 2.725 -58.386 1.00 2.33 H new ATOM 0 HD22 LEU A 69 -5.046 4.295 -57.554 1.00 2.33 H new ATOM 0 HD23 LEU A 69 -3.470 3.637 -58.054 1.00 2.33 H new ATOM 1068 N LEU A 70 -3.774 0.760 -53.630 1.00 0.89 N ATOM 1069 CA LEU A 70 -4.534 -0.152 -52.780 1.00 0.91 C ATOM 1070 C LEU A 70 -3.826 -0.346 -51.439 1.00 0.79 C ATOM 1071 O LEU A 70 -4.467 -0.540 -50.404 1.00 0.80 O ATOM 1072 CB LEU A 70 -4.849 -1.500 -53.493 1.00 1.06 C ATOM 1073 CG LEU A 70 -3.707 -2.512 -53.757 1.00 1.09 C ATOM 1074 CD1 LEU A 70 -2.510 -1.869 -54.431 1.00 1.03 C ATOM 1075 CD2 LEU A 70 -3.292 -3.243 -52.486 1.00 1.07 C ATOM 0 H LEU A 70 -3.359 0.331 -54.457 1.00 0.89 H new ATOM 0 HA LEU A 70 -5.503 0.304 -52.578 1.00 0.91 H new ATOM 0 HB2 LEU A 70 -5.608 -2.012 -52.901 1.00 1.06 H new ATOM 0 HB3 LEU A 70 -5.302 -1.262 -54.455 1.00 1.06 H new ATOM 0 HG LEU A 70 -4.108 -3.252 -54.450 1.00 1.09 H new ATOM 0 HD11 LEU A 70 -1.737 -2.620 -54.594 1.00 1.03 H new ATOM 0 HD12 LEU A 70 -2.815 -1.448 -55.389 1.00 1.03 H new ATOM 0 HD13 LEU A 70 -2.117 -1.076 -53.795 1.00 1.03 H new ATOM 0 HD21 LEU A 70 -2.489 -3.943 -52.715 1.00 1.07 H new ATOM 0 HD22 LEU A 70 -2.944 -2.520 -51.748 1.00 1.07 H new ATOM 0 HD23 LEU A 70 -4.146 -3.789 -52.085 1.00 1.07 H new ATOM 1087 N ASP A 71 -2.498 -0.259 -51.460 1.00 0.72 N ATOM 1088 CA ASP A 71 -1.700 -0.413 -50.249 1.00 0.70 C ATOM 1089 C ASP A 71 -1.862 0.820 -49.368 1.00 0.63 C ATOM 1090 O ASP A 71 -1.918 0.724 -48.144 1.00 0.63 O ATOM 1091 CB ASP A 71 -0.230 -0.631 -50.605 1.00 0.77 C ATOM 1092 CG ASP A 71 0.616 -0.994 -49.401 1.00 1.25 C ATOM 1093 OD1 ASP A 71 0.379 -2.067 -48.810 1.00 1.58 O ATOM 1094 OD2 ASP A 71 1.537 -0.224 -49.057 1.00 2.08 O ATOM 0 H ASP A 71 -1.953 -0.082 -52.304 1.00 0.72 H new ATOM 0 HA ASP A 71 -2.049 -1.287 -49.700 1.00 0.70 H new ATOM 0 HB2 ASP A 71 -0.154 -1.424 -51.349 1.00 0.77 H new ATOM 0 HB3 ASP A 71 0.167 0.275 -51.063 1.00 0.77 H new ATOM 1099 N ARG A 72 -1.956 1.977 -50.015 1.00 0.67 N ATOM 1100 CA ARG A 72 -2.278 3.226 -49.333 1.00 0.74 C ATOM 1101 C ARG A 72 -3.618 3.086 -48.616 1.00 0.67 C ATOM 1102 O ARG A 72 -3.755 3.435 -47.446 1.00 0.68 O ATOM 1103 CB ARG A 72 -2.363 4.366 -50.355 1.00 0.92 C ATOM 1104 CG ARG A 72 -2.602 5.744 -49.752 1.00 1.31 C ATOM 1105 CD ARG A 72 -3.148 6.707 -50.798 1.00 1.53 C ATOM 1106 NE ARG A 72 -3.131 8.107 -50.360 1.00 1.92 N ATOM 1107 CZ ARG A 72 -4.168 8.738 -49.799 1.00 2.22 C ATOM 1108 NH1 ARG A 72 -5.263 8.070 -49.463 1.00 2.39 N ATOM 1109 NH2 ARG A 72 -4.098 10.041 -49.546 1.00 2.93 N ATOM 0 H ARG A 72 -1.812 2.076 -51.020 1.00 0.67 H new ATOM 0 HA ARG A 72 -1.498 3.450 -48.606 1.00 0.74 H new ATOM 0 HB2 ARG A 72 -1.437 4.391 -50.929 1.00 0.92 H new ATOM 0 HB3 ARG A 72 -3.167 4.147 -51.057 1.00 0.92 H new ATOM 0 HG2 ARG A 72 -3.304 5.666 -48.922 1.00 1.31 H new ATOM 0 HG3 ARG A 72 -1.669 6.134 -49.344 1.00 1.31 H new ATOM 0 HD2 ARG A 72 -2.561 6.612 -51.712 1.00 1.53 H new ATOM 0 HD3 ARG A 72 -4.171 6.423 -51.045 1.00 1.53 H new ATOM 0 HE ARG A 72 -2.269 8.636 -50.493 1.00 1.92 H new ATOM 0 HH11 ARG A 72 -5.320 7.066 -49.632 1.00 2.39 H new ATOM 0 HH12 ARG A 72 -6.049 8.560 -49.036 1.00 2.39 H new ATOM 0 HH21 ARG A 72 -3.252 10.561 -49.780 1.00 2.93 H new ATOM 0 HH22 ARG A 72 -4.890 10.521 -49.118 1.00 2.93 H new ATOM 1123 N HIS A 73 -4.593 2.554 -49.342 1.00 0.68 N ATOM 1124 CA HIS A 73 -5.943 2.352 -48.826 1.00 0.71 C ATOM 1125 C HIS A 73 -5.932 1.482 -47.567 1.00 0.62 C ATOM 1126 O HIS A 73 -6.445 1.880 -46.515 1.00 0.62 O ATOM 1127 CB HIS A 73 -6.816 1.708 -49.917 1.00 0.82 C ATOM 1128 CG HIS A 73 -8.226 1.400 -49.499 1.00 0.93 C ATOM 1129 ND1 HIS A 73 -9.244 2.324 -49.551 1.00 1.11 N ATOM 1130 CD2 HIS A 73 -8.789 0.252 -49.049 1.00 1.00 C ATOM 1131 CE1 HIS A 73 -10.368 1.762 -49.151 1.00 1.21 C ATOM 1132 NE2 HIS A 73 -10.124 0.502 -48.841 1.00 1.15 N ATOM 0 H HIS A 73 -4.471 2.249 -50.308 1.00 0.68 H new ATOM 0 HA HIS A 73 -6.360 3.321 -48.552 1.00 0.71 H new ATOM 0 HB2 HIS A 73 -6.845 2.375 -50.779 1.00 0.82 H new ATOM 0 HB3 HIS A 73 -6.340 0.784 -50.245 1.00 0.82 H new ATOM 0 HD2 HIS A 73 -8.281 -0.687 -48.884 1.00 1.00 H new ATOM 0 HE1 HIS A 73 -11.329 2.251 -49.088 1.00 1.21 H new ATOM 0 HE2 HIS A 73 -10.811 -0.172 -48.504 1.00 1.15 H new ATOM 1141 N ARG A 74 -5.330 0.306 -47.674 1.00 0.60 N ATOM 1142 CA ARG A 74 -5.387 -0.672 -46.596 1.00 0.59 C ATOM 1143 C ARG A 74 -4.558 -0.246 -45.381 1.00 0.51 C ATOM 1144 O ARG A 74 -5.046 -0.316 -44.253 1.00 0.52 O ATOM 1145 CB ARG A 74 -4.957 -2.056 -47.096 1.00 0.68 C ATOM 1146 CG ARG A 74 -3.535 -2.120 -47.626 1.00 0.74 C ATOM 1147 CD ARG A 74 -3.246 -3.460 -48.275 1.00 0.86 C ATOM 1148 NE ARG A 74 -3.480 -4.574 -47.363 1.00 0.88 N ATOM 1149 CZ ARG A 74 -4.094 -5.702 -47.718 1.00 1.20 C ATOM 1150 NH1 ARG A 74 -4.626 -5.820 -48.931 1.00 1.67 N ATOM 1151 NH2 ARG A 74 -4.207 -6.694 -46.848 1.00 1.32 N ATOM 0 H ARG A 74 -4.799 0.007 -48.492 1.00 0.60 H new ATOM 0 HA ARG A 74 -6.425 -0.728 -46.267 1.00 0.59 H new ATOM 0 HB2 ARG A 74 -5.060 -2.771 -46.280 1.00 0.68 H new ATOM 0 HB3 ARG A 74 -5.640 -2.372 -47.885 1.00 0.68 H new ATOM 0 HG2 ARG A 74 -3.379 -1.322 -48.351 1.00 0.74 H new ATOM 0 HG3 ARG A 74 -2.833 -1.950 -46.810 1.00 0.74 H new ATOM 0 HD2 ARG A 74 -3.874 -3.577 -49.158 1.00 0.86 H new ATOM 0 HD3 ARG A 74 -2.211 -3.482 -48.615 1.00 0.86 H new ATOM 0 HE ARG A 74 -3.156 -4.485 -46.400 1.00 0.88 H new ATOM 0 HH11 ARG A 74 -4.565 -5.046 -49.592 1.00 1.67 H new ATOM 0 HH12 ARG A 74 -5.095 -6.685 -49.200 1.00 1.67 H new ATOM 0 HH21 ARG A 74 -3.824 -6.594 -45.908 1.00 1.32 H new ATOM 0 HH22 ARG A 74 -4.677 -7.558 -47.118 1.00 1.32 H new ATOM 1165 N LEU A 75 -3.327 0.210 -45.601 1.00 0.47 N ATOM 1166 CA LEU A 75 -2.444 0.571 -44.492 1.00 0.46 C ATOM 1167 C LEU A 75 -3.004 1.729 -43.679 1.00 0.42 C ATOM 1168 O LEU A 75 -3.022 1.675 -42.449 1.00 0.42 O ATOM 1169 CB LEU A 75 -1.039 0.915 -44.987 1.00 0.51 C ATOM 1170 CG LEU A 75 -0.195 -0.284 -45.418 1.00 0.79 C ATOM 1171 CD1 LEU A 75 1.213 0.159 -45.767 1.00 1.48 C ATOM 1172 CD2 LEU A 75 -0.155 -1.338 -44.323 1.00 1.36 C ATOM 0 H LEU A 75 -2.920 0.338 -46.528 1.00 0.47 H new ATOM 0 HA LEU A 75 -2.382 -0.303 -43.844 1.00 0.46 H new ATOM 0 HB2 LEU A 75 -1.125 1.602 -45.829 1.00 0.51 H new ATOM 0 HB3 LEU A 75 -0.511 1.446 -44.195 1.00 0.51 H new ATOM 0 HG LEU A 75 -0.656 -0.723 -46.303 1.00 0.79 H new ATOM 0 HD11 LEU A 75 1.802 -0.706 -46.072 1.00 1.48 H new ATOM 0 HD12 LEU A 75 1.176 0.879 -46.585 1.00 1.48 H new ATOM 0 HD13 LEU A 75 1.675 0.623 -44.896 1.00 1.48 H new ATOM 0 HD21 LEU A 75 0.451 -2.182 -44.652 1.00 1.36 H new ATOM 0 HD22 LEU A 75 0.280 -0.909 -43.421 1.00 1.36 H new ATOM 0 HD23 LEU A 75 -1.168 -1.680 -44.110 1.00 1.36 H new ATOM 1184 N VAL A 76 -3.471 2.765 -44.365 1.00 0.45 N ATOM 1185 CA VAL A 76 -4.049 3.917 -43.685 1.00 0.50 C ATOM 1186 C VAL A 76 -5.223 3.488 -42.813 1.00 0.48 C ATOM 1187 O VAL A 76 -5.289 3.835 -41.638 1.00 0.50 O ATOM 1188 CB VAL A 76 -4.500 5.010 -44.682 1.00 0.61 C ATOM 1189 CG1 VAL A 76 -5.298 6.100 -43.979 1.00 0.73 C ATOM 1190 CG2 VAL A 76 -3.294 5.625 -45.376 1.00 0.82 C ATOM 0 H VAL A 76 -3.461 2.831 -45.383 1.00 0.45 H new ATOM 0 HA VAL A 76 -3.270 4.345 -43.054 1.00 0.50 H new ATOM 0 HB VAL A 76 -5.141 4.537 -45.426 1.00 0.61 H new ATOM 0 HG11 VAL A 76 -5.601 6.854 -44.705 1.00 0.73 H new ATOM 0 HG12 VAL A 76 -6.184 5.663 -43.518 1.00 0.73 H new ATOM 0 HG13 VAL A 76 -4.681 6.564 -43.210 1.00 0.73 H new ATOM 0 HG21 VAL A 76 -3.628 6.392 -46.074 1.00 0.82 H new ATOM 0 HG22 VAL A 76 -2.636 6.073 -44.632 1.00 0.82 H new ATOM 0 HG23 VAL A 76 -2.753 4.851 -45.920 1.00 0.82 H new ATOM 1200 N ASN A 77 -6.127 2.697 -43.373 1.00 0.48 N ATOM 1201 CA ASN A 77 -7.290 2.246 -42.619 1.00 0.53 C ATOM 1202 C ASN A 77 -6.891 1.314 -41.475 1.00 0.49 C ATOM 1203 O ASN A 77 -7.534 1.313 -40.431 1.00 0.54 O ATOM 1204 CB ASN A 77 -8.305 1.559 -43.535 1.00 0.61 C ATOM 1205 CG ASN A 77 -9.187 2.548 -44.276 1.00 0.76 C ATOM 1206 OD1 ASN A 77 -10.247 2.941 -43.790 1.00 1.14 O ATOM 1207 ND2 ASN A 77 -8.753 2.965 -45.456 1.00 0.92 N ATOM 0 H ASN A 77 -6.081 2.357 -44.334 1.00 0.48 H new ATOM 0 HA ASN A 77 -7.757 3.130 -42.185 1.00 0.53 H new ATOM 0 HB2 ASN A 77 -7.775 0.939 -44.258 1.00 0.61 H new ATOM 0 HB3 ASN A 77 -8.931 0.893 -42.942 1.00 0.61 H new ATOM 0 HD21 ASN A 77 -9.303 3.635 -45.994 1.00 0.92 H new ATOM 0 HD22 ASN A 77 -7.869 2.617 -45.826 1.00 0.92 H new ATOM 1214 N THR A 78 -5.817 0.545 -41.665 1.00 0.45 N ATOM 1215 CA THR A 78 -5.368 -0.408 -40.648 1.00 0.50 C ATOM 1216 C THR A 78 -4.980 0.297 -39.345 1.00 0.46 C ATOM 1217 O THR A 78 -5.595 0.068 -38.303 1.00 0.50 O ATOM 1218 CB THR A 78 -4.166 -1.251 -41.145 1.00 0.57 C ATOM 1219 OG1 THR A 78 -4.539 -2.017 -42.300 1.00 0.62 O ATOM 1220 CG2 THR A 78 -3.665 -2.194 -40.059 1.00 0.69 C ATOM 0 H THR A 78 -5.245 0.563 -42.509 1.00 0.45 H new ATOM 0 HA THR A 78 -6.212 -1.071 -40.456 1.00 0.50 H new ATOM 0 HB THR A 78 -3.364 -0.560 -41.405 1.00 0.57 H new ATOM 0 HG1 THR A 78 -4.873 -1.415 -42.998 1.00 0.62 H new ATOM 0 HG21 THR A 78 -2.822 -2.771 -40.439 1.00 0.69 H new ATOM 0 HG22 THR A 78 -3.347 -1.615 -39.192 1.00 0.69 H new ATOM 0 HG23 THR A 78 -4.467 -2.872 -39.768 1.00 0.69 H new ATOM 1228 N ILE A 79 -3.980 1.170 -39.406 1.00 0.44 N ATOM 1229 CA ILE A 79 -3.486 1.830 -38.202 1.00 0.45 C ATOM 1230 C ILE A 79 -4.443 2.930 -37.755 1.00 0.45 C ATOM 1231 O ILE A 79 -4.772 3.047 -36.567 1.00 0.50 O ATOM 1232 CB ILE A 79 -2.068 2.436 -38.394 1.00 0.51 C ATOM 1233 CG1 ILE A 79 -1.023 1.346 -38.644 1.00 0.66 C ATOM 1234 CG2 ILE A 79 -1.664 3.273 -37.184 1.00 0.59 C ATOM 1235 CD1 ILE A 79 -0.924 0.909 -40.088 1.00 0.77 C ATOM 0 H ILE A 79 -3.500 1.435 -40.266 1.00 0.44 H new ATOM 0 HA ILE A 79 -3.423 1.059 -37.435 1.00 0.45 H new ATOM 0 HB ILE A 79 -2.109 3.081 -39.272 1.00 0.51 H new ATOM 0 HG12 ILE A 79 -0.049 1.709 -38.317 1.00 0.66 H new ATOM 0 HG13 ILE A 79 -1.263 0.479 -38.028 1.00 0.66 H new ATOM 0 HG21 ILE A 79 -0.668 3.686 -37.343 1.00 0.59 H new ATOM 0 HG22 ILE A 79 -2.377 4.087 -37.050 1.00 0.59 H new ATOM 0 HG23 ILE A 79 -1.658 2.645 -36.293 1.00 0.59 H new ATOM 0 HD11 ILE A 79 -0.162 0.135 -40.183 1.00 0.77 H new ATOM 0 HD12 ILE A 79 -1.886 0.514 -40.415 1.00 0.77 H new ATOM 0 HD13 ILE A 79 -0.653 1.763 -40.709 1.00 0.77 H new ATOM 1247 N LEU A 80 -4.915 3.712 -38.715 1.00 0.45 N ATOM 1248 CA LEU A 80 -5.693 4.895 -38.401 1.00 0.52 C ATOM 1249 C LEU A 80 -7.132 4.559 -38.023 1.00 0.56 C ATOM 1250 O LEU A 80 -7.868 5.439 -37.594 1.00 0.63 O ATOM 1251 CB LEU A 80 -5.660 5.911 -39.548 1.00 0.56 C ATOM 1252 CG LEU A 80 -4.345 6.695 -39.702 1.00 0.61 C ATOM 1253 CD1 LEU A 80 -3.210 5.798 -40.179 1.00 0.78 C ATOM 1254 CD2 LEU A 80 -4.536 7.859 -40.658 1.00 0.71 C ATOM 0 H LEU A 80 -4.772 3.548 -39.712 1.00 0.45 H new ATOM 0 HA LEU A 80 -5.224 5.349 -37.528 1.00 0.52 H new ATOM 0 HB2 LEU A 80 -5.860 5.385 -40.482 1.00 0.56 H new ATOM 0 HB3 LEU A 80 -6.472 6.623 -39.403 1.00 0.56 H new ATOM 0 HG LEU A 80 -4.071 7.081 -38.720 1.00 0.61 H new ATOM 0 HD11 LEU A 80 -2.298 6.386 -40.276 1.00 0.78 H new ATOM 0 HD12 LEU A 80 -3.050 4.998 -39.456 1.00 0.78 H new ATOM 0 HD13 LEU A 80 -3.469 5.367 -41.146 1.00 0.78 H new ATOM 0 HD21 LEU A 80 -3.598 8.405 -40.758 1.00 0.71 H new ATOM 0 HD22 LEU A 80 -4.842 7.482 -41.634 1.00 0.71 H new ATOM 0 HD23 LEU A 80 -5.305 8.527 -40.269 1.00 0.71 H new ATOM 1266 N LYS A 81 -7.533 3.297 -38.173 1.00 0.57 N ATOM 1267 CA LYS A 81 -8.829 2.849 -37.663 1.00 0.68 C ATOM 1268 C LYS A 81 -8.989 3.274 -36.207 1.00 0.68 C ATOM 1269 O LYS A 81 -9.862 4.065 -35.867 1.00 0.72 O ATOM 1270 CB LYS A 81 -8.953 1.323 -37.782 1.00 0.77 C ATOM 1271 CG LYS A 81 -10.149 0.731 -37.050 1.00 1.02 C ATOM 1272 CD LYS A 81 -11.469 1.267 -37.579 1.00 0.99 C ATOM 1273 CE LYS A 81 -12.634 0.708 -36.783 1.00 1.56 C ATOM 1274 NZ LYS A 81 -13.947 1.201 -37.273 1.00 1.93 N ATOM 0 H LYS A 81 -6.986 2.573 -38.639 1.00 0.57 H new ATOM 0 HA LYS A 81 -9.618 3.309 -38.258 1.00 0.68 H new ATOM 0 HB2 LYS A 81 -9.020 1.057 -38.837 1.00 0.77 H new ATOM 0 HB3 LYS A 81 -8.043 0.865 -37.395 1.00 0.77 H new ATOM 0 HG2 LYS A 81 -10.133 -0.354 -37.150 1.00 1.02 H new ATOM 0 HG3 LYS A 81 -10.068 0.954 -35.986 1.00 1.02 H new ATOM 0 HD2 LYS A 81 -11.473 2.356 -37.523 1.00 0.99 H new ATOM 0 HD3 LYS A 81 -11.580 1.001 -38.630 1.00 0.99 H new ATOM 0 HE2 LYS A 81 -12.616 -0.381 -36.835 1.00 1.56 H new ATOM 0 HE3 LYS A 81 -12.516 0.979 -35.734 1.00 1.56 H new ATOM 0 HZ1 LYS A 81 -14.709 0.790 -36.697 1.00 1.93 H new ATOM 0 HZ2 LYS A 81 -13.978 2.238 -37.200 1.00 1.93 H new ATOM 0 HZ3 LYS A 81 -14.075 0.920 -38.266 1.00 1.93 H new ATOM 1288 N GLU A 82 -8.113 2.756 -35.365 1.00 0.69 N ATOM 1289 CA GLU A 82 -8.095 3.102 -33.954 1.00 0.73 C ATOM 1290 C GLU A 82 -7.503 4.494 -33.747 1.00 0.67 C ATOM 1291 O GLU A 82 -7.916 5.228 -32.854 1.00 0.68 O ATOM 1292 CB GLU A 82 -7.269 2.055 -33.199 1.00 0.90 C ATOM 1293 CG GLU A 82 -6.734 2.528 -31.859 1.00 1.53 C ATOM 1294 CD GLU A 82 -5.370 1.947 -31.557 1.00 2.23 C ATOM 1295 OE1 GLU A 82 -4.419 2.235 -32.318 1.00 2.91 O ATOM 1296 OE2 GLU A 82 -5.242 1.191 -30.574 1.00 2.75 O ATOM 0 H GLU A 82 -7.395 2.085 -35.639 1.00 0.69 H new ATOM 0 HA GLU A 82 -9.116 3.113 -33.571 1.00 0.73 H new ATOM 0 HB2 GLU A 82 -7.885 1.170 -33.039 1.00 0.90 H new ATOM 0 HB3 GLU A 82 -6.430 1.751 -33.825 1.00 0.90 H new ATOM 0 HG2 GLU A 82 -6.673 3.616 -31.856 1.00 1.53 H new ATOM 0 HG3 GLU A 82 -7.431 2.246 -31.070 1.00 1.53 H new ATOM 1303 N GLU A 83 -6.549 4.845 -34.590 1.00 0.64 N ATOM 1304 CA GLU A 83 -5.833 6.108 -34.471 1.00 0.64 C ATOM 1305 C GLU A 83 -6.778 7.304 -34.481 1.00 0.55 C ATOM 1306 O GLU A 83 -6.751 8.153 -33.588 1.00 0.58 O ATOM 1307 CB GLU A 83 -4.887 6.241 -35.639 1.00 0.70 C ATOM 1308 CG GLU A 83 -3.830 7.274 -35.422 1.00 0.64 C ATOM 1309 CD GLU A 83 -2.746 6.757 -34.499 1.00 1.03 C ATOM 1310 OE1 GLU A 83 -2.990 6.690 -33.274 1.00 1.46 O ATOM 1311 OE2 GLU A 83 -1.680 6.356 -34.997 1.00 1.66 O ATOM 0 H GLU A 83 -6.247 4.267 -35.375 1.00 0.64 H new ATOM 0 HA GLU A 83 -5.299 6.102 -33.521 1.00 0.64 H new ATOM 0 HB2 GLU A 83 -4.412 5.278 -35.826 1.00 0.70 H new ATOM 0 HB3 GLU A 83 -5.456 6.495 -36.533 1.00 0.70 H new ATOM 0 HG2 GLU A 83 -3.392 7.558 -36.379 1.00 0.64 H new ATOM 0 HG3 GLU A 83 -4.277 8.173 -34.996 1.00 0.64 H new ATOM 1318 N LEU A 84 -7.607 7.346 -35.513 1.00 0.49 N ATOM 1319 CA LEU A 84 -8.599 8.412 -35.702 1.00 0.48 C ATOM 1320 C LEU A 84 -9.452 8.644 -34.457 1.00 0.52 C ATOM 1321 O LEU A 84 -9.906 9.762 -34.239 1.00 0.58 O ATOM 1322 CB LEU A 84 -9.532 8.101 -36.878 1.00 0.50 C ATOM 1323 CG LEU A 84 -8.861 8.032 -38.249 1.00 0.47 C ATOM 1324 CD1 LEU A 84 -9.900 7.821 -39.339 1.00 0.56 C ATOM 1325 CD2 LEU A 84 -8.044 9.287 -38.509 1.00 0.51 C ATOM 0 H LEU A 84 -7.616 6.642 -36.251 1.00 0.49 H new ATOM 0 HA LEU A 84 -8.027 9.316 -35.908 1.00 0.48 H new ATOM 0 HB2 LEU A 84 -10.025 7.148 -36.686 1.00 0.50 H new ATOM 0 HB3 LEU A 84 -10.311 8.862 -36.912 1.00 0.50 H new ATOM 0 HG LEU A 84 -8.181 7.180 -38.260 1.00 0.47 H new ATOM 0 HD11 LEU A 84 -9.405 7.774 -40.309 1.00 0.56 H new ATOM 0 HD12 LEU A 84 -10.433 6.888 -39.158 1.00 0.56 H new ATOM 0 HD13 LEU A 84 -10.608 8.650 -39.332 1.00 0.56 H new ATOM 0 HD21 LEU A 84 -7.574 9.219 -39.490 1.00 0.51 H new ATOM 0 HD22 LEU A 84 -8.697 10.159 -38.480 1.00 0.51 H new ATOM 0 HD23 LEU A 84 -7.274 9.385 -37.744 1.00 0.51 H new ATOM 1337 N GLN A 85 -9.686 7.601 -33.662 1.00 0.57 N ATOM 1338 CA GLN A 85 -10.524 7.721 -32.463 1.00 0.67 C ATOM 1339 C GLN A 85 -10.033 8.855 -31.561 1.00 0.70 C ATOM 1340 O GLN A 85 -10.810 9.461 -30.823 1.00 0.81 O ATOM 1341 CB GLN A 85 -10.529 6.421 -31.648 1.00 0.75 C ATOM 1342 CG GLN A 85 -10.912 5.166 -32.425 1.00 0.80 C ATOM 1343 CD GLN A 85 -12.064 5.369 -33.384 1.00 0.76 C ATOM 1344 OE1 GLN A 85 -13.233 5.282 -33.002 1.00 0.92 O ATOM 1345 NE2 GLN A 85 -11.738 5.581 -34.648 1.00 0.72 N ATOM 0 H GLN A 85 -9.311 6.666 -33.823 1.00 0.57 H new ATOM 0 HA GLN A 85 -11.535 7.935 -32.809 1.00 0.67 H new ATOM 0 HB2 GLN A 85 -9.537 6.275 -31.221 1.00 0.75 H new ATOM 0 HB3 GLN A 85 -11.221 6.537 -30.814 1.00 0.75 H new ATOM 0 HG2 GLN A 85 -10.044 4.817 -32.984 1.00 0.80 H new ATOM 0 HG3 GLN A 85 -11.174 4.378 -31.718 1.00 0.80 H new ATOM 0 HE21 GLN A 85 -10.756 5.646 -34.918 1.00 0.72 H new ATOM 0 HE22 GLN A 85 -12.468 5.680 -35.353 1.00 0.72 H new ATOM 1354 N ASN A 86 -8.742 9.140 -31.644 1.00 0.64 N ATOM 1355 CA ASN A 86 -8.108 10.129 -30.782 1.00 0.71 C ATOM 1356 C ASN A 86 -8.212 11.537 -31.366 1.00 0.67 C ATOM 1357 O ASN A 86 -7.846 12.514 -30.713 1.00 0.77 O ATOM 1358 CB ASN A 86 -6.638 9.758 -30.578 1.00 0.75 C ATOM 1359 CG ASN A 86 -6.464 8.416 -29.887 1.00 0.85 C ATOM 1360 OD1 ASN A 86 -7.221 8.066 -28.982 1.00 1.02 O ATOM 1361 ND2 ASN A 86 -5.489 7.640 -30.334 1.00 0.87 N ATOM 0 H ASN A 86 -8.106 8.696 -32.307 1.00 0.64 H new ATOM 0 HA ASN A 86 -8.629 10.129 -29.825 1.00 0.71 H new ATOM 0 HB2 ASN A 86 -6.136 9.732 -31.545 1.00 0.75 H new ATOM 0 HB3 ASN A 86 -6.150 10.533 -29.987 1.00 0.75 H new ATOM 0 HD21 ASN A 86 -5.345 6.716 -29.926 1.00 0.87 H new ATOM 0 HD22 ASN A 86 -4.882 7.966 -31.086 1.00 0.87 H new ATOM 1368 N ILE A 87 -8.715 11.640 -32.591 1.00 0.61 N ATOM 1369 CA ILE A 87 -8.804 12.922 -33.284 1.00 0.62 C ATOM 1370 C ILE A 87 -10.241 13.170 -33.740 1.00 0.67 C ATOM 1371 O ILE A 87 -11.034 12.236 -33.827 1.00 0.77 O ATOM 1372 CB ILE A 87 -7.877 12.961 -34.526 1.00 0.58 C ATOM 1373 CG1 ILE A 87 -6.588 12.179 -34.256 1.00 0.55 C ATOM 1374 CG2 ILE A 87 -7.555 14.402 -34.910 1.00 0.68 C ATOM 1375 CD1 ILE A 87 -5.617 12.175 -35.415 1.00 0.59 C ATOM 0 H ILE A 87 -9.069 10.848 -33.127 1.00 0.61 H new ATOM 0 HA ILE A 87 -8.489 13.696 -32.584 1.00 0.62 H new ATOM 0 HB ILE A 87 -8.399 12.491 -35.360 1.00 0.58 H new ATOM 0 HG12 ILE A 87 -6.094 12.604 -33.383 1.00 0.55 H new ATOM 0 HG13 ILE A 87 -6.845 11.149 -34.007 1.00 0.55 H new ATOM 0 HG21 ILE A 87 -6.903 14.409 -35.784 1.00 0.68 H new ATOM 0 HG22 ILE A 87 -8.479 14.932 -35.142 1.00 0.68 H new ATOM 0 HG23 ILE A 87 -7.052 14.896 -34.079 1.00 0.68 H new ATOM 0 HD11 ILE A 87 -4.731 11.601 -35.145 1.00 0.59 H new ATOM 0 HD12 ILE A 87 -6.091 11.722 -36.286 1.00 0.59 H new ATOM 0 HD13 ILE A 87 -5.328 13.199 -35.651 1.00 0.59 H new ATOM 1387 N HIS A 88 -10.584 14.421 -34.018 1.00 0.71 N ATOM 1388 CA HIS A 88 -11.898 14.728 -34.568 1.00 0.80 C ATOM 1389 C HIS A 88 -11.905 14.427 -36.061 1.00 0.76 C ATOM 1390 O HIS A 88 -12.747 13.679 -36.552 1.00 0.89 O ATOM 1391 CB HIS A 88 -12.270 16.195 -34.321 1.00 0.95 C ATOM 1392 CG HIS A 88 -13.672 16.549 -34.738 1.00 1.08 C ATOM 1393 ND1 HIS A 88 -14.666 16.857 -33.838 1.00 1.37 N ATOM 1394 CD2 HIS A 88 -14.241 16.648 -35.966 1.00 1.48 C ATOM 1395 CE1 HIS A 88 -15.783 17.125 -34.489 1.00 1.75 C ATOM 1396 NE2 HIS A 88 -15.553 17.005 -35.781 1.00 1.85 N ATOM 0 H HIS A 88 -9.980 15.230 -33.874 1.00 0.71 H new ATOM 0 HA HIS A 88 -12.640 14.106 -34.067 1.00 0.80 H new ATOM 0 HB2 HIS A 88 -12.151 16.416 -33.260 1.00 0.95 H new ATOM 0 HB3 HIS A 88 -11.569 16.833 -34.860 1.00 0.95 H new ATOM 0 HD2 HIS A 88 -13.752 16.477 -36.914 1.00 1.48 H new ATOM 0 HE1 HIS A 88 -16.726 17.397 -34.039 1.00 1.75 H new ATOM 0 HE2 HIS A 88 -16.238 17.153 -36.522 1.00 1.85 H new ATOM 1405 N ALA A 89 -10.962 15.023 -36.774 1.00 0.69 N ATOM 1406 CA ALA A 89 -10.824 14.793 -38.201 1.00 0.68 C ATOM 1407 C ALA A 89 -9.356 14.825 -38.598 1.00 0.62 C ATOM 1408 O ALA A 89 -8.686 15.848 -38.454 1.00 0.73 O ATOM 1409 CB ALA A 89 -11.613 15.829 -38.991 1.00 0.78 C ATOM 0 H ALA A 89 -10.279 15.672 -36.384 1.00 0.69 H new ATOM 0 HA ALA A 89 -11.228 13.808 -38.434 1.00 0.68 H new ATOM 0 HB1 ALA A 89 -11.496 15.639 -40.058 1.00 0.78 H new ATOM 0 HB2 ALA A 89 -12.668 15.764 -38.724 1.00 0.78 H new ATOM 0 HB3 ALA A 89 -11.240 16.826 -38.757 1.00 0.78 H new ATOM 1415 N PHE A 90 -8.847 13.696 -39.062 1.00 0.52 N ATOM 1416 CA PHE A 90 -7.471 13.622 -39.514 1.00 0.47 C ATOM 1417 C PHE A 90 -7.411 13.496 -41.032 1.00 0.48 C ATOM 1418 O PHE A 90 -8.080 12.652 -41.628 1.00 0.63 O ATOM 1419 CB PHE A 90 -6.750 12.446 -38.854 1.00 0.50 C ATOM 1420 CG PHE A 90 -5.298 12.333 -39.233 1.00 0.48 C ATOM 1421 CD1 PHE A 90 -4.348 13.147 -38.637 1.00 0.48 C ATOM 1422 CD2 PHE A 90 -4.885 11.408 -40.177 1.00 0.51 C ATOM 1423 CE1 PHE A 90 -3.013 13.041 -38.981 1.00 0.49 C ATOM 1424 CE2 PHE A 90 -3.555 11.298 -40.525 1.00 0.51 C ATOM 1425 CZ PHE A 90 -2.618 12.114 -39.926 1.00 0.49 C ATOM 0 H PHE A 90 -9.366 12.821 -39.135 1.00 0.52 H new ATOM 0 HA PHE A 90 -6.967 14.544 -39.223 1.00 0.47 H new ATOM 0 HB2 PHE A 90 -6.826 12.547 -37.771 1.00 0.50 H new ATOM 0 HB3 PHE A 90 -7.260 11.521 -39.125 1.00 0.50 H new ATOM 0 HD1 PHE A 90 -4.653 13.871 -37.896 1.00 0.48 H new ATOM 0 HD2 PHE A 90 -5.614 10.764 -40.647 1.00 0.51 H new ATOM 0 HE1 PHE A 90 -2.281 13.681 -38.512 1.00 0.49 H new ATOM 0 HE2 PHE A 90 -3.248 10.574 -41.265 1.00 0.51 H new ATOM 0 HZ PHE A 90 -1.576 12.028 -40.196 1.00 0.49 H new ATOM 1435 N SER A 91 -6.611 14.353 -41.637 1.00 0.44 N ATOM 1436 CA SER A 91 -6.399 14.350 -43.068 1.00 0.48 C ATOM 1437 C SER A 91 -4.946 13.994 -43.360 1.00 0.45 C ATOM 1438 O SER A 91 -4.053 14.323 -42.577 1.00 0.52 O ATOM 1439 CB SER A 91 -6.746 15.733 -43.636 1.00 0.56 C ATOM 1440 OG SER A 91 -6.475 15.818 -45.026 1.00 1.27 O ATOM 0 H SER A 91 -6.087 15.076 -41.144 1.00 0.44 H new ATOM 0 HA SER A 91 -7.042 13.608 -43.542 1.00 0.48 H new ATOM 0 HB2 SER A 91 -7.800 15.944 -43.458 1.00 0.56 H new ATOM 0 HB3 SER A 91 -6.175 16.496 -43.108 1.00 0.56 H new ATOM 0 HG SER A 91 -5.528 16.029 -45.162 1.00 1.27 H new ATOM 1446 N MET A 92 -4.711 13.307 -44.463 1.00 0.48 N ATOM 1447 CA MET A 92 -3.363 12.916 -44.837 1.00 0.48 C ATOM 1448 C MET A 92 -3.075 13.314 -46.279 1.00 0.53 C ATOM 1449 O MET A 92 -3.876 13.055 -47.180 1.00 0.62 O ATOM 1450 CB MET A 92 -3.153 11.403 -44.640 1.00 0.52 C ATOM 1451 CG MET A 92 -3.963 10.516 -45.582 1.00 0.61 C ATOM 1452 SD MET A 92 -5.745 10.589 -45.289 1.00 0.64 S ATOM 1453 CE MET A 92 -5.859 9.857 -43.657 1.00 0.64 C ATOM 0 H MET A 92 -5.435 13.008 -45.116 1.00 0.48 H new ATOM 0 HA MET A 92 -2.664 13.440 -44.186 1.00 0.48 H new ATOM 0 HB2 MET A 92 -2.095 11.177 -44.771 1.00 0.52 H new ATOM 0 HB3 MET A 92 -3.409 11.146 -43.612 1.00 0.52 H new ATOM 0 HG2 MET A 92 -3.760 10.812 -46.611 1.00 0.61 H new ATOM 0 HG3 MET A 92 -3.627 9.484 -45.475 1.00 0.61 H new ATOM 0 HE1 MET A 92 -6.885 9.540 -43.471 1.00 0.64 H new ATOM 0 HE2 MET A 92 -5.196 8.994 -43.598 1.00 0.64 H new ATOM 0 HE3 MET A 92 -5.565 10.592 -42.907 1.00 0.64 H new ATOM 1463 N LYS A 93 -1.945 13.965 -46.489 1.00 0.52 N ATOM 1464 CA LYS A 93 -1.522 14.335 -47.827 1.00 0.59 C ATOM 1465 C LYS A 93 -0.263 13.558 -48.177 1.00 0.49 C ATOM 1466 O LYS A 93 0.802 13.826 -47.635 1.00 0.42 O ATOM 1467 CB LYS A 93 -1.242 15.836 -47.900 1.00 0.70 C ATOM 1468 CG LYS A 93 -1.425 16.419 -49.289 1.00 1.14 C ATOM 1469 CD LYS A 93 -0.377 17.472 -49.611 1.00 1.44 C ATOM 1470 CE LYS A 93 -0.293 18.556 -48.543 1.00 1.93 C ATOM 1471 NZ LYS A 93 -1.559 19.322 -48.393 1.00 2.23 N ATOM 0 H LYS A 93 -1.303 14.249 -45.749 1.00 0.52 H new ATOM 0 HA LYS A 93 -2.315 14.097 -48.536 1.00 0.59 H new ATOM 0 HB2 LYS A 93 -1.904 16.355 -47.207 1.00 0.70 H new ATOM 0 HB3 LYS A 93 -0.221 16.024 -47.567 1.00 0.70 H new ATOM 0 HG2 LYS A 93 -1.373 15.619 -50.027 1.00 1.14 H new ATOM 0 HG3 LYS A 93 -2.418 16.861 -49.368 1.00 1.14 H new ATOM 0 HD2 LYS A 93 0.596 16.992 -49.714 1.00 1.44 H new ATOM 0 HD3 LYS A 93 -0.610 17.930 -50.572 1.00 1.44 H new ATOM 0 HE2 LYS A 93 -0.036 18.098 -47.588 1.00 1.93 H new ATOM 0 HE3 LYS A 93 0.514 19.244 -48.794 1.00 1.93 H new ATOM 0 HZ1 LYS A 93 -1.442 20.044 -47.654 1.00 2.23 H new ATOM 0 HZ2 LYS A 93 -1.794 19.784 -49.295 1.00 2.23 H new ATOM 0 HZ3 LYS A 93 -2.327 18.674 -48.126 1.00 2.23 H new ATOM 1485 N CYS A 94 -0.377 12.603 -49.081 1.00 0.56 N ATOM 1486 CA CYS A 94 0.736 11.709 -49.368 1.00 0.54 C ATOM 1487 C CYS A 94 1.588 12.235 -50.513 1.00 0.52 C ATOM 1488 O CYS A 94 1.071 12.794 -51.483 1.00 0.64 O ATOM 1489 CB CYS A 94 0.222 10.305 -49.685 1.00 0.73 C ATOM 1490 SG CYS A 94 -1.038 10.249 -50.979 1.00 1.38 S ATOM 0 H CYS A 94 -1.220 12.425 -49.627 1.00 0.56 H new ATOM 0 HA CYS A 94 1.365 11.661 -48.479 1.00 0.54 H new ATOM 0 HB2 CYS A 94 1.064 9.682 -49.987 1.00 0.73 H new ATOM 0 HB3 CYS A 94 -0.189 9.867 -48.775 1.00 0.73 H new ATOM 0 HG CYS A 94 -0.663 9.428 -51.914 1.00 1.38 H new ATOM 1496 N HIS A 95 2.897 12.076 -50.382 1.00 0.44 N ATOM 1497 CA HIS A 95 3.822 12.481 -51.423 1.00 0.50 C ATOM 1498 C HIS A 95 5.096 11.641 -51.336 1.00 0.44 C ATOM 1499 O HIS A 95 5.437 11.111 -50.270 1.00 0.44 O ATOM 1500 CB HIS A 95 4.142 13.975 -51.293 1.00 0.62 C ATOM 1501 CG HIS A 95 4.495 14.638 -52.590 1.00 0.95 C ATOM 1502 ND1 HIS A 95 3.550 15.021 -53.520 1.00 1.36 N ATOM 1503 CD2 HIS A 95 5.693 14.997 -53.108 1.00 1.84 C ATOM 1504 CE1 HIS A 95 4.151 15.584 -54.550 1.00 1.65 C ATOM 1505 NE2 HIS A 95 5.451 15.584 -54.325 1.00 1.98 N ATOM 0 H HIS A 95 3.341 11.667 -49.560 1.00 0.44 H new ATOM 0 HA HIS A 95 3.363 12.316 -52.398 1.00 0.50 H new ATOM 0 HB2 HIS A 95 3.281 14.484 -50.859 1.00 0.62 H new ATOM 0 HB3 HIS A 95 4.971 14.099 -50.596 1.00 0.62 H new ATOM 0 HD2 HIS A 95 6.659 14.849 -52.649 1.00 1.84 H new ATOM 0 HE1 HIS A 95 3.662 15.978 -55.429 1.00 1.65 H new ATOM 0 HE2 HIS A 95 6.161 15.959 -54.954 1.00 1.98 H new ATOM 1514 N THR A 96 5.784 11.501 -52.454 1.00 0.46 N ATOM 1515 CA THR A 96 6.977 10.681 -52.512 1.00 0.49 C ATOM 1516 C THR A 96 8.251 11.508 -52.350 1.00 0.46 C ATOM 1517 O THR A 96 8.304 12.678 -52.739 1.00 0.47 O ATOM 1518 CB THR A 96 7.017 9.896 -53.827 1.00 0.58 C ATOM 1519 OG1 THR A 96 6.471 10.696 -54.883 1.00 0.76 O ATOM 1520 CG2 THR A 96 6.232 8.607 -53.693 1.00 0.65 C ATOM 0 H THR A 96 5.535 11.947 -53.337 1.00 0.46 H new ATOM 0 HA THR A 96 6.934 9.983 -51.676 1.00 0.49 H new ATOM 0 HB THR A 96 8.053 9.650 -54.062 1.00 0.58 H new ATOM 0 HG1 THR A 96 7.199 11.046 -55.438 1.00 0.76 H new ATOM 0 HG21 THR A 96 6.269 8.059 -54.635 1.00 0.65 H new ATOM 0 HG22 THR A 96 6.667 7.997 -52.901 1.00 0.65 H new ATOM 0 HG23 THR A 96 5.195 8.836 -53.447 1.00 0.65 H new ATOM 1528 N PRO A 97 9.293 10.897 -51.757 1.00 0.47 N ATOM 1529 CA PRO A 97 10.559 11.578 -51.451 1.00 0.48 C ATOM 1530 C PRO A 97 11.347 11.963 -52.698 1.00 0.52 C ATOM 1531 O PRO A 97 11.995 13.005 -52.728 1.00 0.54 O ATOM 1532 CB PRO A 97 11.331 10.546 -50.627 1.00 0.53 C ATOM 1533 CG PRO A 97 10.755 9.232 -51.022 1.00 0.72 C ATOM 1534 CD PRO A 97 9.310 9.489 -51.327 1.00 0.51 C ATOM 0 HA PRO A 97 10.388 12.521 -50.932 1.00 0.48 H new ATOM 0 HB2 PRO A 97 12.399 10.589 -50.840 1.00 0.53 H new ATOM 0 HB3 PRO A 97 11.212 10.724 -49.558 1.00 0.53 H new ATOM 0 HG2 PRO A 97 11.271 8.825 -51.892 1.00 0.72 H new ATOM 0 HG3 PRO A 97 10.861 8.503 -50.219 1.00 0.72 H new ATOM 0 HD2 PRO A 97 8.941 8.826 -52.110 1.00 0.51 H new ATOM 0 HD3 PRO A 97 8.681 9.329 -50.451 1.00 0.51 H new ATOM 1542 N LEU A 98 11.283 11.123 -53.725 1.00 0.60 N ATOM 1543 CA LEU A 98 11.978 11.397 -54.978 1.00 0.71 C ATOM 1544 C LEU A 98 11.490 12.708 -55.574 1.00 0.66 C ATOM 1545 O LEU A 98 12.283 13.571 -55.946 1.00 0.71 O ATOM 1546 CB LEU A 98 11.773 10.252 -55.980 1.00 0.88 C ATOM 1547 CG LEU A 98 12.682 9.030 -55.788 1.00 1.34 C ATOM 1548 CD1 LEU A 98 14.142 9.432 -55.900 1.00 2.08 C ATOM 1549 CD2 LEU A 98 12.419 8.350 -54.452 1.00 1.78 C ATOM 0 H LEU A 98 10.758 10.248 -53.715 1.00 0.60 H new ATOM 0 HA LEU A 98 13.044 11.479 -54.765 1.00 0.71 H new ATOM 0 HB2 LEU A 98 10.735 9.923 -55.921 1.00 0.88 H new ATOM 0 HB3 LEU A 98 11.927 10.642 -56.986 1.00 0.88 H new ATOM 0 HG LEU A 98 12.453 8.315 -56.578 1.00 1.34 H new ATOM 0 HD11 LEU A 98 14.773 8.554 -55.761 1.00 2.08 H new ATOM 0 HD12 LEU A 98 14.327 9.860 -56.885 1.00 2.08 H new ATOM 0 HD13 LEU A 98 14.376 10.171 -55.134 1.00 2.08 H new ATOM 0 HD21 LEU A 98 13.078 7.488 -54.346 1.00 1.78 H new ATOM 0 HD22 LEU A 98 12.609 9.054 -53.642 1.00 1.78 H new ATOM 0 HD23 LEU A 98 11.381 8.020 -54.410 1.00 1.78 H new ATOM 1561 N GLU A 99 10.179 12.856 -55.632 1.00 0.65 N ATOM 1562 CA GLU A 99 9.561 14.075 -56.123 1.00 0.72 C ATOM 1563 C GLU A 99 9.850 15.252 -55.188 1.00 0.64 C ATOM 1564 O GLU A 99 10.003 16.389 -55.635 1.00 0.71 O ATOM 1565 CB GLU A 99 8.051 13.872 -56.271 1.00 0.88 C ATOM 1566 CG GLU A 99 7.639 13.076 -57.507 1.00 1.19 C ATOM 1567 CD GLU A 99 8.349 11.740 -57.639 1.00 1.91 C ATOM 1568 OE1 GLU A 99 8.206 10.886 -56.735 1.00 2.44 O ATOM 1569 OE2 GLU A 99 9.060 11.542 -58.644 1.00 2.69 O ATOM 0 H GLU A 99 9.515 12.138 -55.342 1.00 0.65 H new ATOM 0 HA GLU A 99 9.987 14.308 -57.099 1.00 0.72 H new ATOM 0 HB2 GLU A 99 7.677 13.361 -55.384 1.00 0.88 H new ATOM 0 HB3 GLU A 99 7.567 14.848 -56.305 1.00 0.88 H new ATOM 0 HG2 GLU A 99 6.563 12.904 -57.475 1.00 1.19 H new ATOM 0 HG3 GLU A 99 7.840 13.673 -58.396 1.00 1.19 H new ATOM 1576 N TYR A 100 9.937 14.971 -53.890 1.00 0.57 N ATOM 1577 CA TYR A 100 10.223 16.004 -52.897 1.00 0.63 C ATOM 1578 C TYR A 100 11.663 16.505 -53.012 1.00 0.66 C ATOM 1579 O TYR A 100 11.938 17.684 -52.779 1.00 0.76 O ATOM 1580 CB TYR A 100 9.953 15.483 -51.478 1.00 0.67 C ATOM 1581 CG TYR A 100 10.504 16.379 -50.384 1.00 0.85 C ATOM 1582 CD1 TYR A 100 9.924 17.613 -50.104 1.00 0.98 C ATOM 1583 CD2 TYR A 100 11.615 15.996 -49.642 1.00 0.96 C ATOM 1584 CE1 TYR A 100 10.440 18.437 -49.120 1.00 1.17 C ATOM 1585 CE2 TYR A 100 12.132 16.813 -48.655 1.00 1.15 C ATOM 1586 CZ TYR A 100 11.543 18.032 -48.398 1.00 1.24 C ATOM 1587 OH TYR A 100 12.066 18.850 -47.423 1.00 1.46 O ATOM 0 H TYR A 100 9.814 14.036 -53.501 1.00 0.57 H new ATOM 0 HA TYR A 100 9.557 16.844 -53.095 1.00 0.63 H new ATOM 0 HB2 TYR A 100 8.877 15.374 -51.339 1.00 0.67 H new ATOM 0 HB3 TYR A 100 10.390 14.489 -51.376 1.00 0.67 H new ATOM 0 HD1 TYR A 100 9.057 17.932 -50.664 1.00 0.98 H new ATOM 0 HD2 TYR A 100 12.082 15.043 -49.840 1.00 0.96 H new ATOM 0 HE1 TYR A 100 9.981 19.394 -48.918 1.00 1.17 H new ATOM 0 HE2 TYR A 100 12.995 16.497 -48.087 1.00 1.15 H new ATOM 0 HH TYR A 100 11.553 18.742 -46.595 1.00 1.46 H new ATOM 1597 N ASP A 101 12.576 15.613 -53.375 1.00 0.66 N ATOM 1598 CA ASP A 101 13.991 15.962 -53.492 1.00 0.78 C ATOM 1599 C ASP A 101 14.196 17.101 -54.492 1.00 0.81 C ATOM 1600 O ASP A 101 15.047 17.969 -54.297 1.00 0.93 O ATOM 1601 CB ASP A 101 14.808 14.737 -53.906 1.00 0.88 C ATOM 1602 CG ASP A 101 16.292 15.034 -54.012 1.00 1.07 C ATOM 1603 OD1 ASP A 101 16.993 14.958 -52.977 1.00 1.23 O ATOM 1604 OD2 ASP A 101 16.762 15.338 -55.130 1.00 1.14 O ATOM 0 H ASP A 101 12.364 14.640 -53.594 1.00 0.66 H new ATOM 0 HA ASP A 101 14.337 16.303 -52.516 1.00 0.78 H new ATOM 0 HB2 ASP A 101 14.652 13.939 -53.180 1.00 0.88 H new ATOM 0 HB3 ASP A 101 14.445 14.370 -54.866 1.00 0.88 H new ATOM 1609 N LYS A 102 13.388 17.115 -55.545 1.00 0.75 N ATOM 1610 CA LYS A 102 13.473 18.172 -56.545 1.00 0.84 C ATOM 1611 C LYS A 102 12.866 19.463 -56.006 1.00 0.89 C ATOM 1612 O LYS A 102 13.285 20.562 -56.375 1.00 1.05 O ATOM 1613 CB LYS A 102 12.778 17.769 -57.852 1.00 0.88 C ATOM 1614 CG LYS A 102 13.667 17.015 -58.841 1.00 1.03 C ATOM 1615 CD LYS A 102 13.618 15.500 -58.656 1.00 1.09 C ATOM 1616 CE LYS A 102 14.441 15.031 -57.469 1.00 1.86 C ATOM 1617 NZ LYS A 102 15.893 15.297 -57.639 1.00 2.66 N ATOM 0 H LYS A 102 12.672 16.412 -55.728 1.00 0.75 H new ATOM 0 HA LYS A 102 14.528 18.336 -56.763 1.00 0.84 H new ATOM 0 HB2 LYS A 102 11.915 17.147 -57.612 1.00 0.88 H new ATOM 0 HB3 LYS A 102 12.398 18.668 -58.338 1.00 0.88 H new ATOM 0 HG2 LYS A 102 13.359 17.261 -59.857 1.00 1.03 H new ATOM 0 HG3 LYS A 102 14.696 17.356 -58.728 1.00 1.03 H new ATOM 0 HD2 LYS A 102 12.582 15.187 -58.522 1.00 1.09 H new ATOM 0 HD3 LYS A 102 13.983 15.015 -59.561 1.00 1.09 H new ATOM 0 HE2 LYS A 102 14.087 15.530 -56.567 1.00 1.86 H new ATOM 0 HE3 LYS A 102 14.286 13.962 -57.324 1.00 1.86 H new ATOM 0 HZ1 LYS A 102 16.410 14.943 -56.809 1.00 2.66 H new ATOM 0 HZ2 LYS A 102 16.237 14.814 -58.494 1.00 2.66 H new ATOM 0 HZ3 LYS A 102 16.050 16.321 -57.733 1.00 2.66 H new ATOM 1631 N LEU A 103 11.892 19.319 -55.112 1.00 0.83 N ATOM 1632 CA LEU A 103 11.230 20.463 -54.497 1.00 0.97 C ATOM 1633 C LEU A 103 12.190 21.212 -53.583 1.00 1.12 C ATOM 1634 O LEU A 103 12.289 22.437 -53.641 1.00 1.31 O ATOM 1635 CB LEU A 103 10.008 20.016 -53.693 1.00 0.98 C ATOM 1636 CG LEU A 103 8.911 19.318 -54.496 1.00 0.91 C ATOM 1637 CD1 LEU A 103 7.764 18.916 -53.584 1.00 1.01 C ATOM 1638 CD2 LEU A 103 8.413 20.223 -55.612 1.00 1.00 C ATOM 0 H LEU A 103 11.542 18.414 -54.796 1.00 0.83 H new ATOM 0 HA LEU A 103 10.905 21.128 -55.297 1.00 0.97 H new ATOM 0 HB2 LEU A 103 10.341 19.342 -52.904 1.00 0.98 H new ATOM 0 HB3 LEU A 103 9.577 20.890 -53.205 1.00 0.98 H new ATOM 0 HG LEU A 103 9.328 18.417 -54.945 1.00 0.91 H new ATOM 0 HD11 LEU A 103 6.990 18.420 -54.170 1.00 1.01 H new ATOM 0 HD12 LEU A 103 8.131 18.234 -52.817 1.00 1.01 H new ATOM 0 HD13 LEU A 103 7.347 19.805 -53.111 1.00 1.01 H new ATOM 0 HD21 LEU A 103 7.632 19.711 -56.174 1.00 1.00 H new ATOM 0 HD22 LEU A 103 8.010 21.141 -55.184 1.00 1.00 H new ATOM 0 HD23 LEU A 103 9.240 20.467 -56.279 1.00 1.00 H new