USER MOD reduce.3.24.130724 H: found=0, std=0, add=625, rem=0, adj=19 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 73 HIS : no HD1:sc= -0.0482 K(o=-1.1,f=-1.9) USER MOD Set 1.2: A 77 ASN : amide:sc= -1.09 K(o=-1.1,f=-3!) USER MOD Single : A 24 CYS SG : rot 180:sc= -0.0908 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 27 LYS NZ :NH3+ -121:sc= 0.727 (180deg=-1.09!) USER MOD Single : A 32 LYS NZ :NH3+ 142:sc= 0.725 (180deg=-1.13) USER MOD Single : A 34 SER OG : rot 98:sc= 0.76 USER MOD Single : A 35 SER OG : rot 64:sc= 1.26 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 170:sc= 0.00432 USER MOD Single : A 47 LYS NZ :NH3+ 155:sc= 1.23 (180deg=1.09) USER MOD Single : A 54 SER OG : rot 26:sc= 0.122 USER MOD Single : A 61 SER OG : rot 100:sc= 1.88 USER MOD Single : A 62 ASN :FLIP amide:sc= -0.116 F(o=-1.4,f=-0.12) USER MOD Single : A 63 ASN : amide:sc= -0.37 X(o=-0.37,f=-0.045) USER MOD Single : A 67 LYS NZ :NH3+ 171:sc= -0.0066 (180deg=-0.128) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 THR OG1 : rot 60:sc= 1.27 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 GLN : amide:sc= -0.346 X(o=-0.35,f=-0.11) USER MOD Single : A 86 ASN : amide:sc= 1.04 K(o=1,f=0) USER MOD Single : A 88 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 91 SER OG : rot -132:sc= 1.17 USER MOD Single : A 92 MET CE :methyl -135:sc= -0.194 (180deg=-1.3) USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 CYS SG : rot 109:sc= 0.828 USER MOD Single : A 95 HIS :FLIP no HD1:sc= -0.0753 F(o=-0.76,f=-0.075) USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.217 USER MOD Single : A 100 TYR OH : rot 180:sc= 0 USER MOD Single : A 102 LYS NZ :NH3+ 176:sc= 1.01 (180deg=0.895) USER MOD ----------------------------------------------------------------- ATOM 358 N CYS A 24 2.096 13.441 -25.478 1.00 1.24 N ATOM 359 CA CYS A 24 1.137 14.474 -25.851 1.00 0.95 C ATOM 360 C CYS A 24 0.246 13.966 -26.979 1.00 0.84 C ATOM 361 O CYS A 24 0.698 13.189 -27.816 1.00 0.77 O ATOM 362 CB CYS A 24 1.868 15.748 -26.284 1.00 0.99 C ATOM 363 SG CYS A 24 0.773 17.110 -26.748 1.00 1.71 S ATOM 0 HA CYS A 24 0.516 14.710 -24.987 1.00 0.95 H new ATOM 0 HB2 CYS A 24 2.514 16.077 -25.470 1.00 0.99 H new ATOM 0 HB3 CYS A 24 2.515 15.513 -27.129 1.00 0.99 H new ATOM 0 HG CYS A 24 1.485 18.140 -27.096 1.00 1.71 H new ATOM 369 N ILE A 25 -1.009 14.412 -26.997 1.00 0.89 N ATOM 370 CA ILE A 25 -2.003 13.927 -27.958 1.00 0.88 C ATOM 371 C ILE A 25 -1.476 13.954 -29.402 1.00 0.74 C ATOM 372 O ILE A 25 -1.578 12.958 -30.130 1.00 0.71 O ATOM 373 CB ILE A 25 -3.321 14.739 -27.853 1.00 1.05 C ATOM 374 CG1 ILE A 25 -4.343 14.268 -28.891 1.00 1.11 C ATOM 375 CG2 ILE A 25 -3.064 16.235 -27.994 1.00 1.09 C ATOM 376 CD1 ILE A 25 -4.825 12.850 -28.671 1.00 1.37 C ATOM 0 H ILE A 25 -1.366 15.116 -26.351 1.00 0.89 H new ATOM 0 HA ILE A 25 -2.208 12.888 -27.701 1.00 0.88 H new ATOM 0 HB ILE A 25 -3.736 14.561 -26.861 1.00 1.05 H new ATOM 0 HG12 ILE A 25 -5.201 14.940 -28.874 1.00 1.11 H new ATOM 0 HG13 ILE A 25 -3.899 14.342 -29.884 1.00 1.11 H new ATOM 0 HG21 ILE A 25 -4.007 16.775 -27.916 1.00 1.09 H new ATOM 0 HG22 ILE A 25 -2.391 16.565 -27.203 1.00 1.09 H new ATOM 0 HG23 ILE A 25 -2.610 16.436 -28.964 1.00 1.09 H new ATOM 0 HD11 ILE A 25 -5.546 12.587 -29.445 1.00 1.37 H new ATOM 0 HD12 ILE A 25 -3.977 12.166 -28.717 1.00 1.37 H new ATOM 0 HD13 ILE A 25 -5.299 12.775 -27.692 1.00 1.37 H new ATOM 388 N GLN A 26 -0.881 15.074 -29.798 1.00 0.69 N ATOM 389 CA GLN A 26 -0.359 15.221 -31.148 1.00 0.64 C ATOM 390 C GLN A 26 0.767 14.225 -31.391 1.00 0.56 C ATOM 391 O GLN A 26 0.811 13.566 -32.426 1.00 0.59 O ATOM 392 CB GLN A 26 0.147 16.646 -31.376 1.00 0.70 C ATOM 393 CG GLN A 26 0.596 16.908 -32.806 1.00 0.80 C ATOM 394 CD GLN A 26 1.195 18.287 -32.985 1.00 1.23 C ATOM 395 OE1 GLN A 26 1.808 18.835 -32.070 1.00 1.75 O ATOM 396 NE2 GLN A 26 1.025 18.855 -34.166 1.00 1.54 N ATOM 0 H GLN A 26 -0.749 15.892 -29.203 1.00 0.69 H new ATOM 0 HA GLN A 26 -1.167 15.020 -31.851 1.00 0.64 H new ATOM 0 HB2 GLN A 26 -0.644 17.350 -31.117 1.00 0.70 H new ATOM 0 HB3 GLN A 26 0.980 16.840 -30.700 1.00 0.70 H new ATOM 0 HG2 GLN A 26 1.330 16.157 -33.096 1.00 0.80 H new ATOM 0 HG3 GLN A 26 -0.256 16.796 -33.477 1.00 0.80 H new ATOM 0 HE21 GLN A 26 0.510 18.366 -34.898 1.00 1.54 H new ATOM 0 HE22 GLN A 26 1.409 19.783 -34.346 1.00 1.54 H new ATOM 405 N LYS A 27 1.656 14.102 -30.410 1.00 0.56 N ATOM 406 CA LYS A 27 2.802 13.210 -30.519 1.00 0.60 C ATOM 407 C LYS A 27 2.362 11.755 -30.606 1.00 0.58 C ATOM 408 O LYS A 27 2.980 10.963 -31.314 1.00 0.58 O ATOM 409 CB LYS A 27 3.748 13.400 -29.333 1.00 0.75 C ATOM 410 CG LYS A 27 4.438 14.756 -29.309 1.00 1.27 C ATOM 411 CD LYS A 27 5.248 14.996 -30.575 1.00 1.53 C ATOM 412 CE LYS A 27 6.306 13.921 -30.781 1.00 1.93 C ATOM 413 NZ LYS A 27 7.083 14.139 -32.028 1.00 2.50 N ATOM 0 H LYS A 27 1.603 14.612 -29.528 1.00 0.56 H new ATOM 0 HA LYS A 27 3.331 13.463 -31.438 1.00 0.60 H new ATOM 0 HB2 LYS A 27 3.186 13.272 -28.408 1.00 0.75 H new ATOM 0 HB3 LYS A 27 4.506 12.617 -29.356 1.00 0.75 H new ATOM 0 HG2 LYS A 27 3.691 15.543 -29.200 1.00 1.27 H new ATOM 0 HG3 LYS A 27 5.094 14.816 -28.440 1.00 1.27 H new ATOM 0 HD2 LYS A 27 4.579 15.018 -31.436 1.00 1.53 H new ATOM 0 HD3 LYS A 27 5.728 15.973 -30.520 1.00 1.53 H new ATOM 0 HE2 LYS A 27 6.984 13.911 -29.928 1.00 1.93 H new ATOM 0 HE3 LYS A 27 5.827 12.943 -30.818 1.00 1.93 H new ATOM 0 HZ1 LYS A 27 6.981 13.311 -32.649 1.00 2.50 H new ATOM 0 HZ2 LYS A 27 6.725 14.985 -32.516 1.00 2.50 H new ATOM 0 HZ3 LYS A 27 8.087 14.274 -31.792 1.00 2.50 H new ATOM 427 N VAL A 28 1.296 11.408 -29.887 1.00 0.62 N ATOM 428 CA VAL A 28 0.776 10.045 -29.914 1.00 0.68 C ATOM 429 C VAL A 28 0.391 9.653 -31.333 1.00 0.62 C ATOM 430 O VAL A 28 0.902 8.674 -31.869 1.00 0.62 O ATOM 431 CB VAL A 28 -0.452 9.869 -28.987 1.00 0.77 C ATOM 432 CG1 VAL A 28 -1.034 8.465 -29.110 1.00 1.03 C ATOM 433 CG2 VAL A 28 -0.080 10.160 -27.542 1.00 1.04 C ATOM 0 H VAL A 28 0.780 12.048 -29.283 1.00 0.62 H new ATOM 0 HA VAL A 28 1.572 9.395 -29.550 1.00 0.68 H new ATOM 0 HB VAL A 28 -1.213 10.583 -29.302 1.00 0.77 H new ATOM 0 HG11 VAL A 28 -1.895 8.369 -28.448 1.00 1.03 H new ATOM 0 HG12 VAL A 28 -1.346 8.289 -30.140 1.00 1.03 H new ATOM 0 HG13 VAL A 28 -0.278 7.732 -28.830 1.00 1.03 H new ATOM 0 HG21 VAL A 28 -0.957 10.031 -26.907 1.00 1.04 H new ATOM 0 HG22 VAL A 28 0.704 9.473 -27.223 1.00 1.04 H new ATOM 0 HG23 VAL A 28 0.280 11.185 -27.458 1.00 1.04 H new ATOM 443 N ILE A 29 -0.472 10.448 -31.955 1.00 0.60 N ATOM 444 CA ILE A 29 -0.917 10.159 -33.315 1.00 0.57 C ATOM 445 C ILE A 29 0.246 10.287 -34.300 1.00 0.52 C ATOM 446 O ILE A 29 0.425 9.443 -35.182 1.00 0.51 O ATOM 447 CB ILE A 29 -2.089 11.083 -33.748 1.00 0.62 C ATOM 448 CG1 ILE A 29 -3.414 10.627 -33.118 1.00 0.75 C ATOM 449 CG2 ILE A 29 -2.225 11.126 -35.266 1.00 0.67 C ATOM 450 CD1 ILE A 29 -3.487 10.791 -31.614 1.00 0.79 C ATOM 0 H ILE A 29 -0.875 11.290 -31.545 1.00 0.60 H new ATOM 0 HA ILE A 29 -1.282 9.132 -33.325 1.00 0.57 H new ATOM 0 HB ILE A 29 -1.859 12.087 -33.391 1.00 0.62 H new ATOM 0 HG12 ILE A 29 -4.230 11.190 -33.572 1.00 0.75 H new ATOM 0 HG13 ILE A 29 -3.576 9.578 -33.364 1.00 0.75 H new ATOM 0 HG21 ILE A 29 -3.053 11.780 -35.539 1.00 0.67 H new ATOM 0 HG22 ILE A 29 -1.302 11.507 -35.703 1.00 0.67 H new ATOM 0 HG23 ILE A 29 -2.417 10.121 -35.643 1.00 0.67 H new ATOM 0 HD11 ILE A 29 -4.457 10.444 -31.257 1.00 0.79 H new ATOM 0 HD12 ILE A 29 -2.697 10.205 -31.145 1.00 0.79 H new ATOM 0 HD13 ILE A 29 -3.360 11.842 -31.356 1.00 0.79 H new ATOM 462 N GLU A 30 1.053 11.327 -34.114 1.00 0.53 N ATOM 463 CA GLU A 30 2.177 11.612 -34.999 1.00 0.55 C ATOM 464 C GLU A 30 3.160 10.445 -35.050 1.00 0.55 C ATOM 465 O GLU A 30 3.495 9.950 -36.127 1.00 0.58 O ATOM 466 CB GLU A 30 2.911 12.864 -34.515 1.00 0.64 C ATOM 467 CG GLU A 30 4.112 13.243 -35.362 1.00 0.99 C ATOM 468 CD GLU A 30 5.272 13.743 -34.525 1.00 1.49 C ATOM 469 OE1 GLU A 30 5.186 14.859 -33.975 1.00 2.20 O ATOM 470 OE2 GLU A 30 6.276 13.013 -34.402 1.00 1.84 O ATOM 0 H GLU A 30 0.947 11.993 -33.349 1.00 0.53 H new ATOM 0 HA GLU A 30 1.779 11.771 -36.001 1.00 0.55 H new ATOM 0 HB2 GLU A 30 2.211 13.700 -34.501 1.00 0.64 H new ATOM 0 HB3 GLU A 30 3.239 12.706 -33.488 1.00 0.64 H new ATOM 0 HG2 GLU A 30 4.432 12.378 -35.942 1.00 0.99 H new ATOM 0 HG3 GLU A 30 3.822 14.015 -36.075 1.00 0.99 H new ATOM 477 N ASP A 31 3.596 9.990 -33.884 1.00 0.57 N ATOM 478 CA ASP A 31 4.652 8.985 -33.805 1.00 0.64 C ATOM 479 C ASP A 31 4.126 7.615 -34.209 1.00 0.57 C ATOM 480 O ASP A 31 4.857 6.799 -34.770 1.00 0.61 O ATOM 481 CB ASP A 31 5.238 8.932 -32.393 1.00 0.80 C ATOM 482 CG ASP A 31 6.535 8.148 -32.330 1.00 1.05 C ATOM 483 OD1 ASP A 31 7.592 8.715 -32.681 1.00 1.17 O ATOM 484 OD2 ASP A 31 6.506 6.966 -31.929 1.00 1.67 O ATOM 0 H ASP A 31 3.237 10.299 -32.980 1.00 0.57 H new ATOM 0 HA ASP A 31 5.442 9.269 -34.500 1.00 0.64 H new ATOM 0 HB2 ASP A 31 5.414 9.947 -32.038 1.00 0.80 H new ATOM 0 HB3 ASP A 31 4.511 8.480 -31.718 1.00 0.80 H new ATOM 489 N LYS A 32 2.849 7.374 -33.938 1.00 0.53 N ATOM 490 CA LYS A 32 2.213 6.107 -34.283 1.00 0.55 C ATOM 491 C LYS A 32 2.244 5.855 -35.787 1.00 0.48 C ATOM 492 O LYS A 32 2.752 4.827 -36.240 1.00 0.52 O ATOM 493 CB LYS A 32 0.774 6.091 -33.780 1.00 0.67 C ATOM 494 CG LYS A 32 0.645 5.772 -32.302 1.00 0.97 C ATOM 495 CD LYS A 32 0.677 4.274 -32.050 1.00 1.09 C ATOM 496 CE LYS A 32 -0.633 3.792 -31.451 1.00 1.51 C ATOM 497 NZ LYS A 32 -1.809 4.232 -32.250 1.00 2.03 N ATOM 0 H LYS A 32 2.231 8.042 -33.478 1.00 0.53 H new ATOM 0 HA LYS A 32 2.775 5.308 -33.799 1.00 0.55 H new ATOM 0 HB2 LYS A 32 0.321 7.063 -33.973 1.00 0.67 H new ATOM 0 HB3 LYS A 32 0.207 5.356 -34.352 1.00 0.67 H new ATOM 0 HG2 LYS A 32 1.456 6.252 -31.753 1.00 0.97 H new ATOM 0 HG3 LYS A 32 -0.288 6.186 -31.919 1.00 0.97 H new ATOM 0 HD2 LYS A 32 0.868 3.749 -32.986 1.00 1.09 H new ATOM 0 HD3 LYS A 32 1.499 4.033 -31.376 1.00 1.09 H new ATOM 0 HE2 LYS A 32 -0.624 2.704 -31.389 1.00 1.51 H new ATOM 0 HE3 LYS A 32 -0.726 4.169 -30.432 1.00 1.51 H new ATOM 0 HZ1 LYS A 32 -2.520 3.473 -32.269 1.00 2.03 H new ATOM 0 HZ2 LYS A 32 -2.223 5.083 -31.819 1.00 2.03 H new ATOM 0 HZ3 LYS A 32 -1.507 4.448 -33.222 1.00 2.03 H new ATOM 511 N LEU A 33 1.716 6.796 -36.564 1.00 0.44 N ATOM 512 CA LEU A 33 1.689 6.644 -38.014 1.00 0.44 C ATOM 513 C LEU A 33 3.095 6.763 -38.598 1.00 0.46 C ATOM 514 O LEU A 33 3.391 6.191 -39.649 1.00 0.51 O ATOM 515 CB LEU A 33 0.717 7.649 -38.660 1.00 0.47 C ATOM 516 CG LEU A 33 0.902 9.127 -38.290 1.00 0.48 C ATOM 517 CD1 LEU A 33 1.997 9.772 -39.127 1.00 0.57 C ATOM 518 CD2 LEU A 33 -0.409 9.878 -38.462 1.00 0.55 C ATOM 0 H LEU A 33 1.305 7.663 -36.218 1.00 0.44 H new ATOM 0 HA LEU A 33 1.320 5.645 -38.245 1.00 0.44 H new ATOM 0 HB2 LEU A 33 0.803 7.557 -39.743 1.00 0.47 H new ATOM 0 HB3 LEU A 33 -0.299 7.357 -38.395 1.00 0.47 H new ATOM 0 HG LEU A 33 1.206 9.179 -37.245 1.00 0.48 H new ATOM 0 HD11 LEU A 33 2.104 10.819 -38.842 1.00 0.57 H new ATOM 0 HD12 LEU A 33 2.939 9.251 -38.957 1.00 0.57 H new ATOM 0 HD13 LEU A 33 1.733 9.709 -40.183 1.00 0.57 H new ATOM 0 HD21 LEU A 33 -0.266 10.925 -38.197 1.00 0.55 H new ATOM 0 HD22 LEU A 33 -0.735 9.808 -39.500 1.00 0.55 H new ATOM 0 HD23 LEU A 33 -1.167 9.440 -37.813 1.00 0.55 H new ATOM 530 N SER A 34 3.968 7.484 -37.903 1.00 0.47 N ATOM 531 CA SER A 34 5.360 7.588 -38.315 1.00 0.53 C ATOM 532 C SER A 34 6.074 6.255 -38.126 1.00 0.54 C ATOM 533 O SER A 34 6.955 5.902 -38.898 1.00 0.59 O ATOM 534 CB SER A 34 6.075 8.692 -37.535 1.00 0.60 C ATOM 535 OG SER A 34 5.514 9.959 -37.828 1.00 1.29 O ATOM 0 H SER A 34 3.736 8.002 -37.056 1.00 0.47 H new ATOM 0 HA SER A 34 5.383 7.847 -39.374 1.00 0.53 H new ATOM 0 HB2 SER A 34 6.000 8.495 -36.466 1.00 0.60 H new ATOM 0 HB3 SER A 34 7.136 8.692 -37.786 1.00 0.60 H new ATOM 0 HG SER A 34 4.878 10.206 -37.124 1.00 1.29 H new ATOM 541 N SER A 35 5.695 5.518 -37.095 1.00 0.55 N ATOM 542 CA SER A 35 6.230 4.185 -36.876 1.00 0.62 C ATOM 543 C SER A 35 5.677 3.201 -37.910 1.00 0.59 C ATOM 544 O SER A 35 6.374 2.286 -38.348 1.00 0.65 O ATOM 545 CB SER A 35 5.898 3.716 -35.460 1.00 0.72 C ATOM 546 OG SER A 35 6.452 4.598 -34.494 1.00 0.78 O ATOM 0 H SER A 35 5.018 5.821 -36.395 1.00 0.55 H new ATOM 0 HA SER A 35 7.313 4.222 -36.991 1.00 0.62 H new ATOM 0 HB2 SER A 35 4.817 3.664 -35.334 1.00 0.72 H new ATOM 0 HB3 SER A 35 6.286 2.709 -35.305 1.00 0.72 H new ATOM 0 HG SER A 35 6.041 5.483 -34.585 1.00 0.78 H new ATOM 552 N ALA A 36 4.425 3.414 -38.307 1.00 0.54 N ATOM 553 CA ALA A 36 3.748 2.519 -39.240 1.00 0.57 C ATOM 554 C ALA A 36 4.274 2.677 -40.665 1.00 0.51 C ATOM 555 O ALA A 36 4.703 1.704 -41.285 1.00 0.52 O ATOM 556 CB ALA A 36 2.246 2.761 -39.201 1.00 0.64 C ATOM 0 H ALA A 36 3.857 4.202 -37.995 1.00 0.54 H new ATOM 0 HA ALA A 36 3.957 1.496 -38.927 1.00 0.57 H new ATOM 0 HB1 ALA A 36 1.751 2.088 -39.901 1.00 0.64 H new ATOM 0 HB2 ALA A 36 1.874 2.575 -38.194 1.00 0.64 H new ATOM 0 HB3 ALA A 36 2.036 3.793 -39.481 1.00 0.64 H new ATOM 562 N LEU A 37 4.248 3.904 -41.179 1.00 0.50 N ATOM 563 CA LEU A 37 4.662 4.159 -42.559 1.00 0.53 C ATOM 564 C LEU A 37 6.156 4.449 -42.638 1.00 0.52 C ATOM 565 O LEU A 37 6.796 4.172 -43.652 1.00 0.62 O ATOM 566 CB LEU A 37 3.864 5.324 -43.153 1.00 0.57 C ATOM 567 CG LEU A 37 2.349 5.109 -43.221 1.00 0.70 C ATOM 568 CD1 LEU A 37 1.666 6.329 -43.819 1.00 0.86 C ATOM 569 CD2 LEU A 37 2.022 3.862 -44.031 1.00 0.94 C ATOM 0 H LEU A 37 3.947 4.733 -40.666 1.00 0.50 H new ATOM 0 HA LEU A 37 4.458 3.261 -43.142 1.00 0.53 H new ATOM 0 HB2 LEU A 37 4.062 6.218 -42.561 1.00 0.57 H new ATOM 0 HB3 LEU A 37 4.233 5.520 -44.160 1.00 0.57 H new ATOM 0 HG LEU A 37 1.975 4.967 -42.207 1.00 0.70 H new ATOM 0 HD11 LEU A 37 0.590 6.160 -43.860 1.00 0.86 H new ATOM 0 HD12 LEU A 37 1.873 7.202 -43.200 1.00 0.86 H new ATOM 0 HD13 LEU A 37 2.045 6.501 -44.826 1.00 0.86 H new ATOM 0 HD21 LEU A 37 0.941 3.725 -44.068 1.00 0.94 H new ATOM 0 HD22 LEU A 37 2.409 3.974 -45.044 1.00 0.94 H new ATOM 0 HD23 LEU A 37 2.482 2.992 -43.561 1.00 0.94 H new ATOM 581 N LYS A 38 6.692 5.012 -41.561 1.00 0.47 N ATOM 582 CA LYS A 38 8.122 5.294 -41.439 1.00 0.52 C ATOM 583 C LYS A 38 8.592 6.266 -42.523 1.00 0.47 C ATOM 584 O LYS A 38 9.162 5.865 -43.539 1.00 0.54 O ATOM 585 CB LYS A 38 8.915 3.986 -41.471 1.00 0.70 C ATOM 586 CG LYS A 38 10.243 4.048 -40.740 1.00 1.32 C ATOM 587 CD LYS A 38 10.690 2.657 -40.322 1.00 1.93 C ATOM 588 CE LYS A 38 9.670 2.014 -39.391 1.00 2.67 C ATOM 589 NZ LYS A 38 10.008 0.602 -39.077 1.00 3.36 N ATOM 0 H LYS A 38 6.147 5.288 -40.744 1.00 0.47 H new ATOM 0 HA LYS A 38 8.301 5.780 -40.480 1.00 0.52 H new ATOM 0 HB2 LYS A 38 8.308 3.195 -41.032 1.00 0.70 H new ATOM 0 HB3 LYS A 38 9.097 3.709 -42.509 1.00 0.70 H new ATOM 0 HG2 LYS A 38 10.998 4.500 -41.384 1.00 1.32 H new ATOM 0 HG3 LYS A 38 10.151 4.686 -39.861 1.00 1.32 H new ATOM 0 HD2 LYS A 38 10.825 2.033 -41.206 1.00 1.93 H new ATOM 0 HD3 LYS A 38 11.657 2.716 -39.823 1.00 1.93 H new ATOM 0 HE2 LYS A 38 9.614 2.587 -38.465 1.00 2.67 H new ATOM 0 HE3 LYS A 38 8.683 2.056 -39.852 1.00 2.67 H new ATOM 0 HZ1 LYS A 38 9.287 0.206 -38.441 1.00 3.36 H new ATOM 0 HZ2 LYS A 38 10.036 0.048 -39.957 1.00 3.36 H new ATOM 0 HZ3 LYS A 38 10.938 0.563 -38.613 1.00 3.36 H new ATOM 603 N PRO A 39 8.322 7.565 -42.328 1.00 0.46 N ATOM 604 CA PRO A 39 8.647 8.600 -43.292 1.00 0.47 C ATOM 605 C PRO A 39 9.987 9.282 -43.021 1.00 0.51 C ATOM 606 O PRO A 39 10.524 9.217 -41.913 1.00 0.63 O ATOM 607 CB PRO A 39 7.496 9.590 -43.098 1.00 0.50 C ATOM 608 CG PRO A 39 7.032 9.406 -41.681 1.00 0.54 C ATOM 609 CD PRO A 39 7.663 8.139 -41.151 1.00 0.52 C ATOM 0 HA PRO A 39 8.750 8.204 -44.302 1.00 0.47 H new ATOM 0 HB2 PRO A 39 7.828 10.614 -43.271 1.00 0.50 H new ATOM 0 HB3 PRO A 39 6.688 9.393 -43.803 1.00 0.50 H new ATOM 0 HG2 PRO A 39 7.321 10.261 -41.070 1.00 0.54 H new ATOM 0 HG3 PRO A 39 5.945 9.338 -41.640 1.00 0.54 H new ATOM 0 HD2 PRO A 39 8.377 8.349 -40.354 1.00 0.52 H new ATOM 0 HD3 PRO A 39 6.916 7.461 -40.739 1.00 0.52 H new ATOM 617 N THR A 40 10.518 9.933 -44.045 1.00 0.52 N ATOM 618 CA THR A 40 11.722 10.733 -43.912 1.00 0.61 C ATOM 619 C THR A 40 11.341 12.134 -43.455 1.00 0.62 C ATOM 620 O THR A 40 12.003 12.742 -42.610 1.00 0.73 O ATOM 621 CB THR A 40 12.482 10.809 -45.252 1.00 0.67 C ATOM 622 OG1 THR A 40 11.589 11.218 -46.297 1.00 0.70 O ATOM 623 CG2 THR A 40 13.095 9.465 -45.611 1.00 0.71 C ATOM 0 H THR A 40 10.127 9.921 -44.987 1.00 0.52 H new ATOM 0 HA THR A 40 12.376 10.266 -43.176 1.00 0.61 H new ATOM 0 HB THR A 40 13.284 11.539 -45.144 1.00 0.67 H new ATOM 0 HG1 THR A 40 12.103 11.420 -47.106 1.00 0.70 H new ATOM 0 HG21 THR A 40 13.624 9.548 -46.560 1.00 0.71 H new ATOM 0 HG22 THR A 40 13.794 9.164 -44.831 1.00 0.71 H new ATOM 0 HG23 THR A 40 12.307 8.718 -45.700 1.00 0.71 H new ATOM 631 N PHE A 41 10.244 12.625 -44.016 1.00 0.54 N ATOM 632 CA PHE A 41 9.685 13.909 -43.640 1.00 0.55 C ATOM 633 C PHE A 41 8.238 13.724 -43.213 1.00 0.48 C ATOM 634 O PHE A 41 7.442 13.110 -43.929 1.00 0.45 O ATOM 635 CB PHE A 41 9.779 14.898 -44.808 1.00 0.57 C ATOM 636 CG PHE A 41 9.228 16.264 -44.499 1.00 0.62 C ATOM 637 CD1 PHE A 41 9.948 17.156 -43.719 1.00 0.69 C ATOM 638 CD2 PHE A 41 7.992 16.655 -44.991 1.00 0.62 C ATOM 639 CE1 PHE A 41 9.444 18.413 -43.437 1.00 0.76 C ATOM 640 CE2 PHE A 41 7.485 17.909 -44.712 1.00 0.70 C ATOM 641 CZ PHE A 41 8.211 18.789 -43.933 1.00 0.75 C ATOM 0 H PHE A 41 9.719 12.141 -44.745 1.00 0.54 H new ATOM 0 HA PHE A 41 10.255 14.318 -42.805 1.00 0.55 H new ATOM 0 HB2 PHE A 41 10.823 14.997 -45.104 1.00 0.57 H new ATOM 0 HB3 PHE A 41 9.243 14.486 -45.663 1.00 0.57 H new ATOM 0 HD1 PHE A 41 10.912 16.866 -43.328 1.00 0.69 H new ATOM 0 HD2 PHE A 41 7.419 15.971 -45.599 1.00 0.62 H new ATOM 0 HE1 PHE A 41 10.014 19.100 -42.829 1.00 0.76 H new ATOM 0 HE2 PHE A 41 6.522 18.201 -45.103 1.00 0.70 H new ATOM 0 HZ PHE A 41 7.815 19.769 -43.712 1.00 0.75 H new ATOM 651 N LEU A 42 7.907 14.236 -42.041 1.00 0.50 N ATOM 652 CA LEU A 42 6.568 14.098 -41.495 1.00 0.48 C ATOM 653 C LEU A 42 6.168 15.401 -40.816 1.00 0.54 C ATOM 654 O LEU A 42 6.793 15.818 -39.840 1.00 0.64 O ATOM 655 CB LEU A 42 6.535 12.915 -40.512 1.00 0.53 C ATOM 656 CG LEU A 42 5.148 12.385 -40.117 1.00 0.60 C ATOM 657 CD1 LEU A 42 4.467 13.308 -39.122 1.00 1.03 C ATOM 658 CD2 LEU A 42 4.276 12.194 -41.350 1.00 1.55 C ATOM 0 H LEU A 42 8.552 14.755 -41.445 1.00 0.50 H new ATOM 0 HA LEU A 42 5.852 13.894 -42.291 1.00 0.48 H new ATOM 0 HB2 LEU A 42 7.101 12.093 -40.950 1.00 0.53 H new ATOM 0 HB3 LEU A 42 7.057 13.213 -39.603 1.00 0.53 H new ATOM 0 HG LEU A 42 5.287 11.417 -39.635 1.00 0.60 H new ATOM 0 HD11 LEU A 42 3.488 12.905 -38.863 1.00 1.03 H new ATOM 0 HD12 LEU A 42 5.077 13.386 -38.222 1.00 1.03 H new ATOM 0 HD13 LEU A 42 4.347 14.296 -39.566 1.00 1.03 H new ATOM 0 HD21 LEU A 42 3.298 11.818 -41.049 1.00 1.55 H new ATOM 0 HD22 LEU A 42 4.156 13.149 -41.862 1.00 1.55 H new ATOM 0 HD23 LEU A 42 4.749 11.478 -42.023 1.00 1.55 H new ATOM 670 N GLU A 43 5.147 16.054 -41.345 1.00 0.57 N ATOM 671 CA GLU A 43 4.713 17.338 -40.815 1.00 0.69 C ATOM 672 C GLU A 43 3.211 17.360 -40.571 1.00 0.60 C ATOM 673 O GLU A 43 2.428 16.947 -41.424 1.00 0.53 O ATOM 674 CB GLU A 43 5.101 18.466 -41.777 1.00 0.82 C ATOM 675 CG GLU A 43 4.594 19.833 -41.346 1.00 1.00 C ATOM 676 CD GLU A 43 5.061 20.946 -42.256 1.00 1.62 C ATOM 677 OE1 GLU A 43 4.447 21.147 -43.326 1.00 2.19 O ATOM 678 OE2 GLU A 43 6.038 21.637 -41.899 1.00 2.23 O ATOM 0 H GLU A 43 4.603 15.718 -42.140 1.00 0.57 H new ATOM 0 HA GLU A 43 5.214 17.489 -39.859 1.00 0.69 H new ATOM 0 HB2 GLU A 43 6.187 18.501 -41.864 1.00 0.82 H new ATOM 0 HB3 GLU A 43 4.709 18.238 -42.768 1.00 0.82 H new ATOM 0 HG2 GLU A 43 3.504 19.821 -41.325 1.00 1.00 H new ATOM 0 HG3 GLU A 43 4.931 20.036 -40.329 1.00 1.00 H new ATOM 685 N LEU A 44 2.820 17.832 -39.394 1.00 0.67 N ATOM 686 CA LEU A 44 1.415 18.051 -39.084 1.00 0.65 C ATOM 687 C LEU A 44 1.123 19.542 -39.037 1.00 0.64 C ATOM 688 O LEU A 44 1.660 20.263 -38.195 1.00 0.77 O ATOM 689 CB LEU A 44 1.024 17.408 -37.745 1.00 0.82 C ATOM 690 CG LEU A 44 0.540 15.955 -37.815 1.00 0.97 C ATOM 691 CD1 LEU A 44 1.660 15.026 -38.248 1.00 1.27 C ATOM 692 CD2 LEU A 44 -0.027 15.517 -36.473 1.00 1.72 C ATOM 0 H LEU A 44 3.460 18.071 -38.636 1.00 0.67 H new ATOM 0 HA LEU A 44 0.824 17.582 -39.870 1.00 0.65 H new ATOM 0 HB2 LEU A 44 1.885 17.452 -37.078 1.00 0.82 H new ATOM 0 HB3 LEU A 44 0.238 18.011 -37.291 1.00 0.82 H new ATOM 0 HG LEU A 44 -0.252 15.899 -38.562 1.00 0.97 H new ATOM 0 HD11 LEU A 44 1.288 14.002 -38.289 1.00 1.27 H new ATOM 0 HD12 LEU A 44 2.017 15.322 -39.234 1.00 1.27 H new ATOM 0 HD13 LEU A 44 2.480 15.086 -37.532 1.00 1.27 H new ATOM 0 HD21 LEU A 44 -0.366 14.483 -36.541 1.00 1.72 H new ATOM 0 HD22 LEU A 44 0.746 15.596 -35.708 1.00 1.72 H new ATOM 0 HD23 LEU A 44 -0.868 16.157 -36.207 1.00 1.72 H new ATOM 704 N VAL A 45 0.287 20.005 -39.950 1.00 0.57 N ATOM 705 CA VAL A 45 -0.108 21.403 -39.967 1.00 0.63 C ATOM 706 C VAL A 45 -1.537 21.566 -39.479 1.00 0.60 C ATOM 707 O VAL A 45 -2.367 20.665 -39.640 1.00 0.56 O ATOM 708 CB VAL A 45 0.032 22.041 -41.367 1.00 0.73 C ATOM 709 CG1 VAL A 45 1.496 22.248 -41.718 1.00 1.08 C ATOM 710 CG2 VAL A 45 -0.652 21.200 -42.425 1.00 0.90 C ATOM 0 H VAL A 45 -0.130 19.436 -40.687 1.00 0.57 H new ATOM 0 HA VAL A 45 0.572 21.923 -39.293 1.00 0.63 H new ATOM 0 HB VAL A 45 -0.460 23.013 -41.340 1.00 0.73 H new ATOM 0 HG11 VAL A 45 1.573 22.698 -42.708 1.00 1.08 H new ATOM 0 HG12 VAL A 45 1.957 22.908 -40.983 1.00 1.08 H new ATOM 0 HG13 VAL A 45 2.010 21.287 -41.716 1.00 1.08 H new ATOM 0 HG21 VAL A 45 -0.536 21.675 -43.399 1.00 0.90 H new ATOM 0 HG22 VAL A 45 -0.201 20.208 -42.449 1.00 0.90 H new ATOM 0 HG23 VAL A 45 -1.712 21.110 -42.189 1.00 0.90 H new ATOM 720 N ASP A 46 -1.805 22.708 -38.864 1.00 0.76 N ATOM 721 CA ASP A 46 -3.148 23.033 -38.403 1.00 0.83 C ATOM 722 C ASP A 46 -4.089 23.161 -39.589 1.00 0.80 C ATOM 723 O ASP A 46 -3.875 23.984 -40.480 1.00 0.99 O ATOM 724 CB ASP A 46 -3.144 24.344 -37.612 1.00 1.16 C ATOM 725 CG ASP A 46 -4.534 24.770 -37.170 1.00 1.38 C ATOM 726 OD1 ASP A 46 -5.230 25.461 -37.950 1.00 1.57 O ATOM 727 OD2 ASP A 46 -4.925 24.441 -36.035 1.00 1.83 O ATOM 0 H ASP A 46 -1.108 23.428 -38.672 1.00 0.76 H new ATOM 0 HA ASP A 46 -3.490 22.229 -37.752 1.00 0.83 H new ATOM 0 HB2 ASP A 46 -2.507 24.231 -36.734 1.00 1.16 H new ATOM 0 HB3 ASP A 46 -2.706 25.131 -38.225 1.00 1.16 H new ATOM 732 N LYS A 47 -5.114 22.332 -39.605 1.00 0.81 N ATOM 733 CA LYS A 47 -6.108 22.369 -40.660 1.00 1.03 C ATOM 734 C LYS A 47 -7.469 22.649 -40.044 1.00 1.12 C ATOM 735 O LYS A 47 -8.182 21.726 -39.665 1.00 1.66 O ATOM 736 CB LYS A 47 -6.132 21.036 -41.414 1.00 1.36 C ATOM 737 CG LYS A 47 -6.874 21.086 -42.739 1.00 1.85 C ATOM 738 CD LYS A 47 -7.134 19.686 -43.275 1.00 2.14 C ATOM 739 CE LYS A 47 -7.627 19.707 -44.714 1.00 2.34 C ATOM 740 NZ LYS A 47 -6.532 20.008 -45.674 1.00 2.76 N ATOM 0 H LYS A 47 -5.281 21.620 -38.894 1.00 0.81 H new ATOM 0 HA LYS A 47 -5.858 23.158 -41.370 1.00 1.03 H new ATOM 0 HB2 LYS A 47 -5.106 20.715 -41.596 1.00 1.36 H new ATOM 0 HB3 LYS A 47 -6.594 20.280 -40.779 1.00 1.36 H new ATOM 0 HG2 LYS A 47 -7.821 21.611 -42.610 1.00 1.85 H new ATOM 0 HG3 LYS A 47 -6.291 21.654 -43.464 1.00 1.85 H new ATOM 0 HD2 LYS A 47 -6.217 19.099 -43.215 1.00 2.14 H new ATOM 0 HD3 LYS A 47 -7.873 19.189 -42.646 1.00 2.14 H new ATOM 0 HE2 LYS A 47 -8.069 18.742 -44.960 1.00 2.34 H new ATOM 0 HE3 LYS A 47 -8.414 20.454 -44.817 1.00 2.34 H new ATOM 0 HZ1 LYS A 47 -6.770 19.614 -46.607 1.00 2.76 H new ATOM 0 HZ2 LYS A 47 -6.413 21.038 -45.753 1.00 2.76 H new ATOM 0 HZ3 LYS A 47 -5.646 19.583 -45.334 1.00 2.76 H new ATOM 815 N SER A 54 -8.026 18.975 -35.699 1.00 1.25 N ATOM 816 CA SER A 54 -8.075 18.808 -37.141 1.00 1.00 C ATOM 817 C SER A 54 -6.701 19.123 -37.730 1.00 0.82 C ATOM 818 O SER A 54 -6.224 20.257 -37.650 1.00 0.89 O ATOM 819 CB SER A 54 -9.150 19.719 -37.739 1.00 1.14 C ATOM 820 OG SER A 54 -10.413 19.492 -37.127 1.00 1.71 O ATOM 0 HA SER A 54 -8.335 17.778 -37.385 1.00 1.00 H new ATOM 0 HB2 SER A 54 -8.861 20.762 -37.608 1.00 1.14 H new ATOM 0 HB3 SER A 54 -9.225 19.542 -38.812 1.00 1.14 H new ATOM 0 HG SER A 54 -10.280 19.142 -36.221 1.00 1.71 H new ATOM 826 N PHE A 55 -6.054 18.115 -38.298 1.00 0.67 N ATOM 827 CA PHE A 55 -4.677 18.261 -38.753 1.00 0.60 C ATOM 828 C PHE A 55 -4.494 17.741 -40.169 1.00 0.52 C ATOM 829 O PHE A 55 -5.160 16.791 -40.589 1.00 0.50 O ATOM 830 CB PHE A 55 -3.717 17.513 -37.821 1.00 0.67 C ATOM 831 CG PHE A 55 -3.634 18.085 -36.434 1.00 0.81 C ATOM 832 CD1 PHE A 55 -2.820 19.174 -36.171 1.00 0.86 C ATOM 833 CD2 PHE A 55 -4.361 17.529 -35.393 1.00 0.99 C ATOM 834 CE1 PHE A 55 -2.734 19.701 -34.896 1.00 1.03 C ATOM 835 CE2 PHE A 55 -4.280 18.053 -34.117 1.00 1.15 C ATOM 836 CZ PHE A 55 -3.466 19.140 -33.869 1.00 1.15 C ATOM 0 H PHE A 55 -6.457 17.191 -38.455 1.00 0.67 H new ATOM 0 HA PHE A 55 -4.450 19.327 -38.740 1.00 0.60 H new ATOM 0 HB2 PHE A 55 -4.031 16.471 -37.754 1.00 0.67 H new ATOM 0 HB3 PHE A 55 -2.721 17.518 -38.264 1.00 0.67 H new ATOM 0 HD1 PHE A 55 -2.246 19.617 -36.971 1.00 0.86 H new ATOM 0 HD2 PHE A 55 -4.998 16.677 -35.581 1.00 0.99 H new ATOM 0 HE1 PHE A 55 -2.095 20.550 -34.704 1.00 1.03 H new ATOM 0 HE2 PHE A 55 -4.853 17.613 -33.314 1.00 1.15 H new ATOM 0 HZ PHE A 55 -3.402 19.551 -32.872 1.00 1.15 H new ATOM 846 N ASP A 56 -3.589 18.377 -40.894 1.00 0.51 N ATOM 847 CA ASP A 56 -3.197 17.919 -42.217 1.00 0.52 C ATOM 848 C ASP A 56 -1.769 17.394 -42.139 1.00 0.50 C ATOM 849 O ASP A 56 -0.854 18.130 -41.766 1.00 0.55 O ATOM 850 CB ASP A 56 -3.273 19.066 -43.227 1.00 0.58 C ATOM 851 CG ASP A 56 -3.403 18.582 -44.658 1.00 0.64 C ATOM 852 OD1 ASP A 56 -4.543 18.330 -45.107 1.00 1.35 O ATOM 853 OD2 ASP A 56 -2.372 18.479 -45.347 1.00 1.23 O ATOM 0 H ASP A 56 -3.107 19.221 -40.584 1.00 0.51 H new ATOM 0 HA ASP A 56 -3.874 17.131 -42.547 1.00 0.52 H new ATOM 0 HB2 ASP A 56 -4.125 19.702 -42.985 1.00 0.58 H new ATOM 0 HB3 ASP A 56 -2.379 19.683 -43.137 1.00 0.58 H new ATOM 858 N ALA A 57 -1.581 16.125 -42.446 1.00 0.48 N ATOM 859 CA ALA A 57 -0.273 15.507 -42.309 1.00 0.48 C ATOM 860 C ALA A 57 0.378 15.260 -43.659 1.00 0.44 C ATOM 861 O ALA A 57 -0.181 14.581 -44.520 1.00 0.46 O ATOM 862 CB ALA A 57 -0.379 14.205 -41.536 1.00 0.51 C ATOM 0 H ALA A 57 -2.312 15.503 -42.790 1.00 0.48 H new ATOM 0 HA ALA A 57 0.359 16.202 -41.756 1.00 0.48 H new ATOM 0 HB1 ALA A 57 0.610 13.756 -41.443 1.00 0.51 H new ATOM 0 HB2 ALA A 57 -0.783 14.403 -40.543 1.00 0.51 H new ATOM 0 HB3 ALA A 57 -1.040 13.520 -42.066 1.00 0.51 H new ATOM 868 N VAL A 58 1.565 15.816 -43.833 1.00 0.42 N ATOM 869 CA VAL A 58 2.353 15.569 -45.026 1.00 0.41 C ATOM 870 C VAL A 58 3.325 14.427 -44.757 1.00 0.39 C ATOM 871 O VAL A 58 4.254 14.565 -43.960 1.00 0.41 O ATOM 872 CB VAL A 58 3.142 16.825 -45.462 1.00 0.48 C ATOM 873 CG1 VAL A 58 3.904 16.566 -46.754 1.00 0.51 C ATOM 874 CG2 VAL A 58 2.210 18.018 -45.617 1.00 0.55 C ATOM 0 H VAL A 58 2.004 16.444 -43.160 1.00 0.42 H new ATOM 0 HA VAL A 58 1.671 15.306 -45.834 1.00 0.41 H new ATOM 0 HB VAL A 58 3.868 17.057 -44.682 1.00 0.48 H new ATOM 0 HG11 VAL A 58 4.451 17.464 -47.040 1.00 0.51 H new ATOM 0 HG12 VAL A 58 4.606 15.746 -46.604 1.00 0.51 H new ATOM 0 HG13 VAL A 58 3.201 16.302 -47.544 1.00 0.51 H new ATOM 0 HG21 VAL A 58 2.785 18.891 -45.924 1.00 0.55 H new ATOM 0 HG22 VAL A 58 1.457 17.795 -46.373 1.00 0.55 H new ATOM 0 HG23 VAL A 58 1.720 18.223 -44.665 1.00 0.55 H new ATOM 884 N ILE A 59 3.096 13.295 -45.408 1.00 0.38 N ATOM 885 CA ILE A 59 3.929 12.126 -45.203 1.00 0.40 C ATOM 886 C ILE A 59 4.797 11.864 -46.427 1.00 0.44 C ATOM 887 O ILE A 59 4.301 11.613 -47.529 1.00 0.65 O ATOM 888 CB ILE A 59 3.078 10.877 -44.816 1.00 0.49 C ATOM 889 CG1 ILE A 59 3.939 9.597 -44.718 1.00 1.18 C ATOM 890 CG2 ILE A 59 1.916 10.678 -45.784 1.00 0.77 C ATOM 891 CD1 ILE A 59 4.081 8.817 -46.017 1.00 0.80 C ATOM 0 H ILE A 59 2.341 13.165 -46.081 1.00 0.38 H new ATOM 0 HA ILE A 59 4.593 12.327 -44.362 1.00 0.40 H new ATOM 0 HB ILE A 59 2.666 11.068 -43.825 1.00 0.49 H new ATOM 0 HG12 ILE A 59 4.933 9.872 -44.366 1.00 1.18 H new ATOM 0 HG13 ILE A 59 3.504 8.941 -43.964 1.00 1.18 H new ATOM 0 HG21 ILE A 59 1.342 9.800 -45.488 1.00 0.77 H new ATOM 0 HG22 ILE A 59 1.271 11.557 -45.764 1.00 0.77 H new ATOM 0 HG23 ILE A 59 2.303 10.535 -46.793 1.00 0.77 H new ATOM 0 HD11 ILE A 59 4.702 7.937 -45.847 1.00 0.80 H new ATOM 0 HD12 ILE A 59 3.096 8.505 -46.363 1.00 0.80 H new ATOM 0 HD13 ILE A 59 4.547 9.450 -46.772 1.00 0.80 H new ATOM 903 N VAL A 60 6.098 11.980 -46.225 1.00 0.39 N ATOM 904 CA VAL A 60 7.079 11.695 -47.255 1.00 0.42 C ATOM 905 C VAL A 60 7.869 10.452 -46.859 1.00 0.40 C ATOM 906 O VAL A 60 8.695 10.502 -45.950 1.00 0.44 O ATOM 907 CB VAL A 60 8.039 12.890 -47.449 1.00 0.51 C ATOM 908 CG1 VAL A 60 9.084 12.590 -48.507 1.00 0.58 C ATOM 909 CG2 VAL A 60 7.261 14.147 -47.811 1.00 0.58 C ATOM 0 H VAL A 60 6.504 12.276 -45.337 1.00 0.39 H new ATOM 0 HA VAL A 60 6.561 11.522 -48.199 1.00 0.42 H new ATOM 0 HB VAL A 60 8.556 13.059 -46.505 1.00 0.51 H new ATOM 0 HG11 VAL A 60 9.744 13.450 -48.620 1.00 0.58 H new ATOM 0 HG12 VAL A 60 9.669 11.721 -48.205 1.00 0.58 H new ATOM 0 HG13 VAL A 60 8.591 12.383 -49.457 1.00 0.58 H new ATOM 0 HG21 VAL A 60 7.954 14.978 -47.944 1.00 0.58 H new ATOM 0 HG22 VAL A 60 6.712 13.981 -48.738 1.00 0.58 H new ATOM 0 HG23 VAL A 60 6.559 14.384 -47.011 1.00 0.58 H new ATOM 919 N SER A 61 7.602 9.334 -47.518 1.00 0.39 N ATOM 920 CA SER A 61 8.180 8.063 -47.111 1.00 0.42 C ATOM 921 C SER A 61 8.494 7.161 -48.298 1.00 0.42 C ATOM 922 O SER A 61 7.904 7.296 -49.372 1.00 0.43 O ATOM 923 CB SER A 61 7.232 7.335 -46.154 1.00 0.45 C ATOM 924 OG SER A 61 7.692 6.021 -45.870 1.00 0.84 O ATOM 0 H SER A 61 6.991 9.281 -48.333 1.00 0.39 H new ATOM 0 HA SER A 61 9.120 8.288 -46.608 1.00 0.42 H new ATOM 0 HB2 SER A 61 7.144 7.900 -45.226 1.00 0.45 H new ATOM 0 HB3 SER A 61 6.236 7.287 -46.593 1.00 0.45 H new ATOM 0 HG SER A 61 8.138 6.012 -44.997 1.00 0.84 H new ATOM 930 N ASN A 62 9.456 6.264 -48.093 1.00 0.51 N ATOM 931 CA ASN A 62 9.763 5.213 -49.058 1.00 0.57 C ATOM 932 C ASN A 62 8.608 4.223 -49.164 1.00 0.56 C ATOM 933 O ASN A 62 8.484 3.508 -50.146 1.00 0.59 O ATOM 934 CB ASN A 62 11.043 4.466 -48.667 1.00 0.75 C ATOM 935 CG ASN A 62 12.312 5.152 -49.142 1.00 0.86 C ATOM 936 OD1 ASN A 62 12.281 6.473 -49.249 1.00 1.67 O flip ATOM 937 ND2 ASN A 62 13.316 4.494 -49.415 1.00 0.76 N flip ATOM 0 H ASN A 62 10.041 6.246 -47.258 1.00 0.51 H new ATOM 0 HA ASN A 62 9.915 5.689 -50.027 1.00 0.57 H new ATOM 0 HB2 ASN A 62 11.078 4.364 -47.582 1.00 0.75 H new ATOM 0 HB3 ASN A 62 11.007 3.458 -49.081 1.00 0.75 H new ATOM 0 HD21 ASN A 62 13.302 3.479 -49.320 1.00 0.76 H new ATOM 0 HD22 ASN A 62 14.162 4.964 -49.736 1.00 0.76 H new ATOM 944 N ASN A 63 7.744 4.203 -48.157 1.00 0.57 N ATOM 945 CA ASN A 63 6.620 3.267 -48.129 1.00 0.66 C ATOM 946 C ASN A 63 5.580 3.622 -49.203 1.00 0.67 C ATOM 947 O ASN A 63 4.543 2.976 -49.319 1.00 0.86 O ATOM 948 CB ASN A 63 5.974 3.272 -46.735 1.00 0.73 C ATOM 949 CG ASN A 63 5.096 2.057 -46.472 1.00 1.03 C ATOM 950 OD1 ASN A 63 5.572 1.026 -45.990 1.00 1.81 O ATOM 951 ND2 ASN A 63 3.811 2.167 -46.771 1.00 1.00 N ATOM 0 H ASN A 63 7.797 4.822 -47.348 1.00 0.57 H new ATOM 0 HA ASN A 63 6.996 2.267 -48.345 1.00 0.66 H new ATOM 0 HB2 ASN A 63 6.758 3.315 -45.979 1.00 0.73 H new ATOM 0 HB3 ASN A 63 5.374 4.175 -46.624 1.00 0.73 H new ATOM 0 HD21 ASN A 63 3.180 1.384 -46.604 1.00 1.00 H new ATOM 0 HD22 ASN A 63 3.452 3.035 -47.168 1.00 1.00 H new ATOM 958 N PHE A 64 5.866 4.652 -49.992 1.00 0.60 N ATOM 959 CA PHE A 64 4.957 5.078 -51.045 1.00 0.67 C ATOM 960 C PHE A 64 5.663 5.105 -52.408 1.00 0.60 C ATOM 961 O PHE A 64 5.070 5.489 -53.417 1.00 0.65 O ATOM 962 CB PHE A 64 4.381 6.460 -50.696 1.00 0.80 C ATOM 963 CG PHE A 64 3.298 6.934 -51.628 1.00 1.48 C ATOM 964 CD1 PHE A 64 2.091 6.255 -51.713 1.00 1.84 C ATOM 965 CD2 PHE A 64 3.490 8.053 -52.421 1.00 2.11 C ATOM 966 CE1 PHE A 64 1.098 6.685 -52.572 1.00 2.66 C ATOM 967 CE2 PHE A 64 2.501 8.487 -53.282 1.00 2.95 C ATOM 968 CZ PHE A 64 1.303 7.802 -53.358 1.00 3.19 C ATOM 0 H PHE A 64 6.720 5.206 -49.921 1.00 0.60 H new ATOM 0 HA PHE A 64 4.140 4.360 -51.117 1.00 0.67 H new ATOM 0 HB2 PHE A 64 3.983 6.429 -49.682 1.00 0.80 H new ATOM 0 HB3 PHE A 64 5.191 7.189 -50.699 1.00 0.80 H new ATOM 0 HD1 PHE A 64 1.926 5.381 -51.101 1.00 1.84 H new ATOM 0 HD2 PHE A 64 4.424 8.593 -52.366 1.00 2.11 H new ATOM 0 HE1 PHE A 64 0.163 6.148 -52.629 1.00 2.66 H new ATOM 0 HE2 PHE A 64 2.664 9.361 -53.895 1.00 2.95 H new ATOM 0 HZ PHE A 64 0.529 8.140 -54.031 1.00 3.19 H new ATOM 978 N GLU A 65 6.924 4.669 -52.454 1.00 0.58 N ATOM 979 CA GLU A 65 7.688 4.725 -53.705 1.00 0.61 C ATOM 980 C GLU A 65 7.244 3.643 -54.684 1.00 0.65 C ATOM 981 O GLU A 65 7.630 3.655 -55.852 1.00 0.75 O ATOM 982 CB GLU A 65 9.209 4.651 -53.457 1.00 0.71 C ATOM 983 CG GLU A 65 9.703 3.409 -52.721 1.00 0.87 C ATOM 984 CD GLU A 65 9.747 2.157 -53.577 1.00 1.55 C ATOM 985 OE1 GLU A 65 10.617 2.071 -54.469 1.00 2.11 O ATOM 986 OE2 GLU A 65 8.922 1.248 -53.353 1.00 2.14 O ATOM 0 H GLU A 65 7.430 4.281 -51.658 1.00 0.58 H new ATOM 0 HA GLU A 65 7.476 5.694 -54.158 1.00 0.61 H new ATOM 0 HB2 GLU A 65 9.718 4.706 -54.419 1.00 0.71 H new ATOM 0 HB3 GLU A 65 9.508 5.531 -52.887 1.00 0.71 H new ATOM 0 HG2 GLU A 65 10.702 3.604 -52.331 1.00 0.87 H new ATOM 0 HG3 GLU A 65 9.056 3.227 -51.863 1.00 0.87 H new ATOM 993 N ASP A 66 6.416 2.724 -54.210 1.00 0.69 N ATOM 994 CA ASP A 66 5.917 1.643 -55.046 1.00 0.84 C ATOM 995 C ASP A 66 4.656 2.088 -55.775 1.00 0.80 C ATOM 996 O ASP A 66 4.162 1.396 -56.670 1.00 0.93 O ATOM 997 CB ASP A 66 5.649 0.389 -54.205 1.00 1.00 C ATOM 998 CG ASP A 66 4.510 0.549 -53.214 1.00 1.40 C ATOM 999 OD1 ASP A 66 4.209 1.693 -52.818 1.00 1.94 O ATOM 1000 OD2 ASP A 66 3.929 -0.487 -52.819 1.00 2.03 O ATOM 0 H ASP A 66 6.075 2.706 -53.249 1.00 0.69 H new ATOM 0 HA ASP A 66 6.676 1.393 -55.787 1.00 0.84 H new ATOM 0 HB2 ASP A 66 5.424 -0.443 -54.872 1.00 1.00 H new ATOM 0 HB3 ASP A 66 6.557 0.126 -53.662 1.00 1.00 H new ATOM 1005 N LYS A 67 4.145 3.252 -55.367 1.00 0.78 N ATOM 1006 CA LYS A 67 3.023 3.909 -56.033 1.00 0.88 C ATOM 1007 C LYS A 67 1.743 3.072 -55.925 1.00 0.78 C ATOM 1008 O LYS A 67 0.836 3.191 -56.748 1.00 0.86 O ATOM 1009 CB LYS A 67 3.370 4.183 -57.505 1.00 1.17 C ATOM 1010 CG LYS A 67 2.430 5.161 -58.197 1.00 1.67 C ATOM 1011 CD LYS A 67 2.771 5.319 -59.671 1.00 2.00 C ATOM 1012 CE LYS A 67 2.657 3.997 -60.418 1.00 2.46 C ATOM 1013 NZ LYS A 67 1.268 3.462 -60.398 1.00 3.31 N ATOM 0 H LYS A 67 4.501 3.766 -54.561 1.00 0.78 H new ATOM 0 HA LYS A 67 2.838 4.859 -55.532 1.00 0.88 H new ATOM 0 HB2 LYS A 67 4.386 4.573 -57.560 1.00 1.17 H new ATOM 0 HB3 LYS A 67 3.360 3.239 -58.051 1.00 1.17 H new ATOM 0 HG2 LYS A 67 1.402 4.812 -58.096 1.00 1.67 H new ATOM 0 HG3 LYS A 67 2.487 6.131 -57.704 1.00 1.67 H new ATOM 0 HD2 LYS A 67 2.103 6.052 -60.123 1.00 2.00 H new ATOM 0 HD3 LYS A 67 3.784 5.708 -59.771 1.00 2.00 H new ATOM 0 HE2 LYS A 67 2.977 4.136 -61.451 1.00 2.46 H new ATOM 0 HE3 LYS A 67 3.332 3.268 -59.970 1.00 2.46 H new ATOM 0 HZ1 LYS A 67 1.201 2.647 -61.041 1.00 3.31 H new ATOM 0 HZ2 LYS A 67 1.025 3.162 -59.432 1.00 3.31 H new ATOM 0 HZ3 LYS A 67 0.606 4.202 -60.707 1.00 3.31 H new ATOM 1027 N LYS A 68 1.662 2.236 -54.901 1.00 0.83 N ATOM 1028 CA LYS A 68 0.460 1.451 -54.667 1.00 0.90 C ATOM 1029 C LYS A 68 -0.440 2.177 -53.675 1.00 0.82 C ATOM 1030 O LYS A 68 -0.340 1.988 -52.460 1.00 0.87 O ATOM 1031 CB LYS A 68 0.815 0.049 -54.157 1.00 1.16 C ATOM 1032 CG LYS A 68 1.702 -0.740 -55.113 1.00 1.35 C ATOM 1033 CD LYS A 68 0.962 -1.156 -56.379 1.00 1.37 C ATOM 1034 CE LYS A 68 0.019 -2.321 -56.121 1.00 1.55 C ATOM 1035 NZ LYS A 68 -0.593 -2.838 -57.376 1.00 1.99 N ATOM 0 H LYS A 68 2.409 2.084 -54.223 1.00 0.83 H new ATOM 0 HA LYS A 68 -0.075 1.334 -55.609 1.00 0.90 H new ATOM 0 HB2 LYS A 68 1.320 0.138 -53.195 1.00 1.16 H new ATOM 0 HB3 LYS A 68 -0.105 -0.509 -53.983 1.00 1.16 H new ATOM 0 HG2 LYS A 68 2.568 -0.136 -55.383 1.00 1.35 H new ATOM 0 HG3 LYS A 68 2.078 -1.629 -54.606 1.00 1.35 H new ATOM 0 HD2 LYS A 68 0.396 -0.308 -56.765 1.00 1.37 H new ATOM 0 HD3 LYS A 68 1.683 -1.435 -57.147 1.00 1.37 H new ATOM 0 HE2 LYS A 68 0.564 -3.125 -55.627 1.00 1.55 H new ATOM 0 HE3 LYS A 68 -0.769 -2.004 -55.438 1.00 1.55 H new ATOM 0 HZ1 LYS A 68 -1.228 -3.631 -57.152 1.00 1.99 H new ATOM 0 HZ2 LYS A 68 -1.136 -2.079 -57.836 1.00 1.99 H new ATOM 0 HZ3 LYS A 68 0.156 -3.166 -58.018 1.00 1.99 H new ATOM 1049 N LEU A 69 -1.321 3.016 -54.203 1.00 0.84 N ATOM 1050 CA LEU A 69 -2.158 3.870 -53.372 1.00 0.91 C ATOM 1051 C LEU A 69 -3.185 3.048 -52.606 1.00 0.85 C ATOM 1052 O LEU A 69 -3.581 3.412 -51.499 1.00 0.83 O ATOM 1053 CB LEU A 69 -2.827 4.971 -54.217 1.00 1.16 C ATOM 1054 CG LEU A 69 -3.611 4.507 -55.456 1.00 1.63 C ATOM 1055 CD1 LEU A 69 -5.025 4.077 -55.090 1.00 1.97 C ATOM 1056 CD2 LEU A 69 -3.646 5.611 -56.502 1.00 2.33 C ATOM 0 H LEU A 69 -1.475 3.123 -55.206 1.00 0.84 H new ATOM 0 HA LEU A 69 -1.521 4.362 -52.637 1.00 0.91 H new ATOM 0 HB2 LEU A 69 -3.507 5.529 -53.573 1.00 1.16 H new ATOM 0 HB3 LEU A 69 -2.054 5.667 -54.544 1.00 1.16 H new ATOM 0 HG LEU A 69 -3.097 3.641 -55.873 1.00 1.63 H new ATOM 0 HD11 LEU A 69 -5.551 3.755 -55.989 1.00 1.97 H new ATOM 0 HD12 LEU A 69 -4.982 3.252 -54.379 1.00 1.97 H new ATOM 0 HD13 LEU A 69 -5.555 4.916 -54.640 1.00 1.97 H new ATOM 0 HD21 LEU A 69 -4.204 5.269 -57.374 1.00 2.33 H new ATOM 0 HD22 LEU A 69 -4.131 6.493 -56.084 1.00 2.33 H new ATOM 0 HD23 LEU A 69 -2.628 5.863 -56.799 1.00 2.33 H new ATOM 1068 N LEU A 70 -3.608 1.933 -53.187 1.00 0.89 N ATOM 1069 CA LEU A 70 -4.544 1.042 -52.515 1.00 0.91 C ATOM 1070 C LEU A 70 -3.887 0.391 -51.300 1.00 0.79 C ATOM 1071 O LEU A 70 -4.541 0.155 -50.284 1.00 0.80 O ATOM 1072 CB LEU A 70 -5.166 0.000 -53.484 1.00 1.06 C ATOM 1073 CG LEU A 70 -4.261 -1.099 -54.107 1.00 1.09 C ATOM 1074 CD1 LEU A 70 -3.001 -0.530 -54.739 1.00 1.03 C ATOM 1075 CD2 LEU A 70 -3.921 -2.190 -53.095 1.00 1.07 C ATOM 0 H LEU A 70 -3.320 1.626 -54.116 1.00 0.89 H new ATOM 0 HA LEU A 70 -5.378 1.645 -52.156 1.00 0.91 H new ATOM 0 HB2 LEU A 70 -5.971 -0.504 -52.949 1.00 1.06 H new ATOM 0 HB3 LEU A 70 -5.625 0.550 -54.306 1.00 1.06 H new ATOM 0 HG LEU A 70 -4.842 -1.553 -54.910 1.00 1.09 H new ATOM 0 HD11 LEU A 70 -2.406 -1.341 -55.158 1.00 1.03 H new ATOM 0 HD12 LEU A 70 -3.274 0.167 -55.531 1.00 1.03 H new ATOM 0 HD13 LEU A 70 -2.418 -0.007 -53.981 1.00 1.03 H new ATOM 0 HD21 LEU A 70 -3.287 -2.940 -53.568 1.00 1.07 H new ATOM 0 HD22 LEU A 70 -3.393 -1.750 -52.249 1.00 1.07 H new ATOM 0 HD23 LEU A 70 -4.840 -2.660 -52.744 1.00 1.07 H new ATOM 1087 N ASP A 71 -2.588 0.123 -51.402 1.00 0.72 N ATOM 1088 CA ASP A 71 -1.849 -0.462 -50.290 1.00 0.70 C ATOM 1089 C ASP A 71 -1.617 0.594 -49.216 1.00 0.63 C ATOM 1090 O ASP A 71 -1.740 0.321 -48.024 1.00 0.63 O ATOM 1091 CB ASP A 71 -0.521 -1.052 -50.767 1.00 0.77 C ATOM 1092 CG ASP A 71 0.120 -1.952 -49.724 1.00 1.25 C ATOM 1093 OD1 ASP A 71 -0.470 -3.010 -49.399 1.00 1.58 O ATOM 1094 OD2 ASP A 71 1.223 -1.624 -49.247 1.00 2.08 O ATOM 0 H ASP A 71 -2.030 0.300 -52.237 1.00 0.72 H new ATOM 0 HA ASP A 71 -2.438 -1.275 -49.866 1.00 0.70 H new ATOM 0 HB2 ASP A 71 -0.687 -1.621 -51.682 1.00 0.77 H new ATOM 0 HB3 ASP A 71 0.165 -0.242 -51.015 1.00 0.77 H new ATOM 1099 N ARG A 72 -1.305 1.811 -49.650 1.00 0.67 N ATOM 1100 CA ARG A 72 -1.182 2.941 -48.736 1.00 0.74 C ATOM 1101 C ARG A 72 -2.506 3.146 -48.000 1.00 0.67 C ATOM 1102 O ARG A 72 -2.532 3.344 -46.787 1.00 0.68 O ATOM 1103 CB ARG A 72 -0.781 4.206 -49.517 1.00 0.92 C ATOM 1104 CG ARG A 72 -0.411 5.405 -48.645 1.00 1.31 C ATOM 1105 CD ARG A 72 -1.634 6.200 -48.198 1.00 1.53 C ATOM 1106 NE ARG A 72 -2.247 6.949 -49.299 1.00 1.92 N ATOM 1107 CZ ARG A 72 -3.552 7.219 -49.383 1.00 2.22 C ATOM 1108 NH1 ARG A 72 -4.386 6.773 -48.448 1.00 2.39 N ATOM 1109 NH2 ARG A 72 -4.022 7.936 -50.400 1.00 2.93 N ATOM 0 H ARG A 72 -1.133 2.040 -50.629 1.00 0.67 H new ATOM 0 HA ARG A 72 -0.404 2.737 -48.000 1.00 0.74 H new ATOM 0 HB2 ARG A 72 0.066 3.966 -50.160 1.00 0.92 H new ATOM 0 HB3 ARG A 72 -1.606 4.490 -50.170 1.00 0.92 H new ATOM 0 HG2 ARG A 72 0.134 5.058 -47.767 1.00 1.31 H new ATOM 0 HG3 ARG A 72 0.262 6.060 -49.199 1.00 1.31 H new ATOM 0 HD2 ARG A 72 -2.370 5.519 -47.771 1.00 1.53 H new ATOM 0 HD3 ARG A 72 -1.345 6.893 -47.408 1.00 1.53 H new ATOM 0 HE ARG A 72 -1.640 7.284 -50.047 1.00 1.92 H new ATOM 0 HH11 ARG A 72 -4.029 6.224 -47.666 1.00 2.39 H new ATOM 0 HH12 ARG A 72 -5.383 6.980 -48.513 1.00 2.39 H new ATOM 0 HH21 ARG A 72 -3.385 8.281 -51.118 1.00 2.93 H new ATOM 0 HH22 ARG A 72 -5.019 8.141 -50.462 1.00 2.93 H new ATOM 1123 N HIS A 73 -3.598 3.080 -48.752 1.00 0.68 N ATOM 1124 CA HIS A 73 -4.945 3.221 -48.204 1.00 0.71 C ATOM 1125 C HIS A 73 -5.215 2.175 -47.118 1.00 0.62 C ATOM 1126 O HIS A 73 -5.552 2.525 -45.989 1.00 0.62 O ATOM 1127 CB HIS A 73 -5.967 3.098 -49.347 1.00 0.82 C ATOM 1128 CG HIS A 73 -7.406 3.223 -48.941 1.00 0.93 C ATOM 1129 ND1 HIS A 73 -8.041 4.435 -48.775 1.00 1.11 N ATOM 1130 CD2 HIS A 73 -8.344 2.276 -48.708 1.00 1.00 C ATOM 1131 CE1 HIS A 73 -9.305 4.225 -48.456 1.00 1.21 C ATOM 1132 NE2 HIS A 73 -9.517 2.925 -48.410 1.00 1.15 N ATOM 0 H HIS A 73 -3.576 2.927 -49.760 1.00 0.68 H new ATOM 0 HA HIS A 73 -5.038 4.202 -47.737 1.00 0.71 H new ATOM 0 HB2 HIS A 73 -5.749 3.865 -50.090 1.00 0.82 H new ATOM 0 HB3 HIS A 73 -5.827 2.133 -49.834 1.00 0.82 H new ATOM 0 HD2 HIS A 73 -8.197 1.207 -48.749 1.00 1.00 H new ATOM 0 HE1 HIS A 73 -10.042 4.991 -48.265 1.00 1.21 H new ATOM 0 HE2 HIS A 73 -10.406 2.475 -48.189 1.00 1.15 H new ATOM 1141 N ARG A 74 -5.036 0.901 -47.460 1.00 0.60 N ATOM 1142 CA ARG A 74 -5.352 -0.196 -46.544 1.00 0.59 C ATOM 1143 C ARG A 74 -4.508 -0.131 -45.266 1.00 0.51 C ATOM 1144 O ARG A 74 -5.022 -0.348 -44.169 1.00 0.52 O ATOM 1145 CB ARG A 74 -5.168 -1.550 -47.244 1.00 0.68 C ATOM 1146 CG ARG A 74 -3.755 -1.794 -47.744 1.00 0.74 C ATOM 1147 CD ARG A 74 -3.656 -3.030 -48.619 1.00 0.86 C ATOM 1148 NE ARG A 74 -3.908 -4.261 -47.873 1.00 0.88 N ATOM 1149 CZ ARG A 74 -2.986 -5.198 -47.655 1.00 1.20 C ATOM 1150 NH1 ARG A 74 -1.735 -5.014 -48.071 1.00 1.67 N ATOM 1151 NH2 ARG A 74 -3.309 -6.313 -47.010 1.00 1.32 N ATOM 0 H ARG A 74 -4.674 0.601 -48.365 1.00 0.60 H new ATOM 0 HA ARG A 74 -6.397 -0.090 -46.252 1.00 0.59 H new ATOM 0 HB2 ARG A 74 -5.441 -2.346 -46.552 1.00 0.68 H new ATOM 0 HB3 ARG A 74 -5.857 -1.610 -48.087 1.00 0.68 H new ATOM 0 HG2 ARG A 74 -3.417 -0.925 -48.308 1.00 0.74 H new ATOM 0 HG3 ARG A 74 -3.084 -1.901 -46.891 1.00 0.74 H new ATOM 0 HD2 ARG A 74 -4.372 -2.951 -49.437 1.00 0.86 H new ATOM 0 HD3 ARG A 74 -2.663 -3.076 -49.067 1.00 0.86 H new ATOM 0 HE ARG A 74 -4.844 -4.412 -47.497 1.00 0.88 H new ATOM 0 HH11 ARG A 74 -1.481 -4.154 -48.558 1.00 1.67 H new ATOM 0 HH12 ARG A 74 -1.031 -5.733 -47.903 1.00 1.67 H new ATOM 0 HH21 ARG A 74 -4.264 -6.453 -46.681 1.00 1.32 H new ATOM 0 HH22 ARG A 74 -2.602 -7.029 -46.844 1.00 1.32 H new ATOM 1165 N LEU A 75 -3.223 0.182 -45.404 1.00 0.47 N ATOM 1166 CA LEU A 75 -2.330 0.266 -44.250 1.00 0.46 C ATOM 1167 C LEU A 75 -2.759 1.390 -43.315 1.00 0.42 C ATOM 1168 O LEU A 75 -2.931 1.181 -42.108 1.00 0.42 O ATOM 1169 CB LEU A 75 -0.882 0.484 -44.700 1.00 0.51 C ATOM 1170 CG LEU A 75 -0.269 -0.661 -45.508 1.00 0.79 C ATOM 1171 CD1 LEU A 75 1.146 -0.309 -45.938 1.00 1.48 C ATOM 1172 CD2 LEU A 75 -0.273 -1.950 -44.700 1.00 1.36 C ATOM 0 H LEU A 75 -2.777 0.381 -46.299 1.00 0.47 H new ATOM 0 HA LEU A 75 -2.391 -0.679 -43.710 1.00 0.46 H new ATOM 0 HB2 LEU A 75 -0.838 1.394 -45.299 1.00 0.51 H new ATOM 0 HB3 LEU A 75 -0.266 0.654 -43.817 1.00 0.51 H new ATOM 0 HG LEU A 75 -0.875 -0.814 -46.401 1.00 0.79 H new ATOM 0 HD11 LEU A 75 1.568 -1.134 -46.512 1.00 1.48 H new ATOM 0 HD12 LEU A 75 1.126 0.589 -46.555 1.00 1.48 H new ATOM 0 HD13 LEU A 75 1.760 -0.129 -45.056 1.00 1.48 H new ATOM 0 HD21 LEU A 75 0.167 -2.752 -45.292 1.00 1.36 H new ATOM 0 HD22 LEU A 75 0.309 -1.810 -43.789 1.00 1.36 H new ATOM 0 HD23 LEU A 75 -1.298 -2.212 -44.439 1.00 1.36 H new ATOM 1184 N VAL A 76 -2.953 2.576 -43.885 1.00 0.45 N ATOM 1185 CA VAL A 76 -3.370 3.740 -43.115 1.00 0.50 C ATOM 1186 C VAL A 76 -4.666 3.459 -42.362 1.00 0.48 C ATOM 1187 O VAL A 76 -4.771 3.747 -41.175 1.00 0.50 O ATOM 1188 CB VAL A 76 -3.548 4.982 -44.019 1.00 0.61 C ATOM 1189 CG1 VAL A 76 -4.211 6.126 -43.266 1.00 0.73 C ATOM 1190 CG2 VAL A 76 -2.204 5.433 -44.568 1.00 0.82 C ATOM 0 H VAL A 76 -2.827 2.755 -44.881 1.00 0.45 H new ATOM 0 HA VAL A 76 -2.580 3.950 -42.394 1.00 0.50 H new ATOM 0 HB VAL A 76 -4.198 4.699 -44.847 1.00 0.61 H new ATOM 0 HG11 VAL A 76 -4.321 6.983 -43.930 1.00 0.73 H new ATOM 0 HG12 VAL A 76 -5.194 5.810 -42.916 1.00 0.73 H new ATOM 0 HG13 VAL A 76 -3.594 6.406 -42.412 1.00 0.73 H new ATOM 0 HG21 VAL A 76 -2.345 6.308 -45.202 1.00 0.82 H new ATOM 0 HG22 VAL A 76 -1.540 5.687 -43.742 1.00 0.82 H new ATOM 0 HG23 VAL A 76 -1.762 4.628 -45.154 1.00 0.82 H new ATOM 1200 N ASN A 77 -5.634 2.862 -43.046 1.00 0.48 N ATOM 1201 CA ASN A 77 -6.928 2.570 -42.434 1.00 0.53 C ATOM 1202 C ASN A 77 -6.791 1.565 -41.294 1.00 0.49 C ATOM 1203 O ASN A 77 -7.547 1.615 -40.326 1.00 0.54 O ATOM 1204 CB ASN A 77 -7.920 2.035 -43.471 1.00 0.61 C ATOM 1205 CG ASN A 77 -8.254 3.041 -44.561 1.00 0.76 C ATOM 1206 OD1 ASN A 77 -8.564 2.661 -45.686 1.00 1.14 O ATOM 1207 ND2 ASN A 77 -8.195 4.328 -44.243 1.00 0.92 N ATOM 0 H ASN A 77 -5.550 2.571 -44.020 1.00 0.48 H new ATOM 0 HA ASN A 77 -7.308 3.508 -42.029 1.00 0.53 H new ATOM 0 HB2 ASN A 77 -7.506 1.137 -43.930 1.00 0.61 H new ATOM 0 HB3 ASN A 77 -8.839 1.740 -42.965 1.00 0.61 H new ATOM 0 HD21 ASN A 77 -8.411 5.037 -44.944 1.00 0.92 H new ATOM 0 HD22 ASN A 77 -7.934 4.608 -43.298 1.00 0.92 H new ATOM 1214 N THR A 78 -5.820 0.666 -41.408 1.00 0.45 N ATOM 1215 CA THR A 78 -5.617 -0.369 -40.401 1.00 0.50 C ATOM 1216 C THR A 78 -5.179 0.232 -39.062 1.00 0.46 C ATOM 1217 O THR A 78 -5.751 -0.083 -38.019 1.00 0.50 O ATOM 1218 CB THR A 78 -4.577 -1.409 -40.871 1.00 0.57 C ATOM 1219 OG1 THR A 78 -5.008 -2.011 -42.100 1.00 0.62 O ATOM 1220 CG2 THR A 78 -4.370 -2.494 -39.823 1.00 0.69 C ATOM 0 H THR A 78 -5.162 0.633 -42.187 1.00 0.45 H new ATOM 0 HA THR A 78 -6.575 -0.870 -40.260 1.00 0.50 H new ATOM 0 HB THR A 78 -3.630 -0.891 -41.025 1.00 0.57 H new ATOM 0 HG1 THR A 78 -5.112 -1.318 -42.785 1.00 0.62 H new ATOM 0 HG21 THR A 78 -3.632 -3.211 -40.183 1.00 0.69 H new ATOM 0 HG22 THR A 78 -4.015 -2.042 -38.897 1.00 0.69 H new ATOM 0 HG23 THR A 78 -5.314 -3.006 -39.638 1.00 0.69 H new ATOM 1228 N ILE A 79 -4.175 1.103 -39.093 1.00 0.44 N ATOM 1229 CA ILE A 79 -3.684 1.723 -37.860 1.00 0.45 C ATOM 1230 C ILE A 79 -4.600 2.872 -37.430 1.00 0.45 C ATOM 1231 O ILE A 79 -5.003 2.974 -36.260 1.00 0.50 O ATOM 1232 CB ILE A 79 -2.228 2.250 -37.998 1.00 0.51 C ATOM 1233 CG1 ILE A 79 -1.234 1.095 -38.172 1.00 0.66 C ATOM 1234 CG2 ILE A 79 -1.838 3.089 -36.787 1.00 0.59 C ATOM 1235 CD1 ILE A 79 -1.128 0.581 -39.590 1.00 0.77 C ATOM 0 H ILE A 79 -3.690 1.394 -39.942 1.00 0.44 H new ATOM 0 HA ILE A 79 -3.688 0.943 -37.099 1.00 0.45 H new ATOM 0 HB ILE A 79 -2.190 2.877 -38.889 1.00 0.51 H new ATOM 0 HG12 ILE A 79 -0.249 1.425 -37.842 1.00 0.66 H new ATOM 0 HG13 ILE A 79 -1.530 0.273 -37.520 1.00 0.66 H new ATOM 0 HG21 ILE A 79 -0.815 3.447 -36.906 1.00 0.59 H new ATOM 0 HG22 ILE A 79 -2.513 3.941 -36.702 1.00 0.59 H new ATOM 0 HG23 ILE A 79 -1.907 2.480 -35.885 1.00 0.59 H new ATOM 0 HD11 ILE A 79 -0.405 -0.234 -39.628 1.00 0.77 H new ATOM 0 HD12 ILE A 79 -2.102 0.218 -39.919 1.00 0.77 H new ATOM 0 HD13 ILE A 79 -0.800 1.388 -40.246 1.00 0.77 H new ATOM 1247 N LEU A 80 -4.962 3.716 -38.384 1.00 0.45 N ATOM 1248 CA LEU A 80 -5.752 4.896 -38.084 1.00 0.52 C ATOM 1249 C LEU A 80 -7.199 4.540 -37.768 1.00 0.56 C ATOM 1250 O LEU A 80 -7.976 5.408 -37.390 1.00 0.63 O ATOM 1251 CB LEU A 80 -5.678 5.926 -39.216 1.00 0.56 C ATOM 1252 CG LEU A 80 -4.429 6.823 -39.210 1.00 0.61 C ATOM 1253 CD1 LEU A 80 -3.166 6.017 -39.478 1.00 0.78 C ATOM 1254 CD2 LEU A 80 -4.570 7.937 -40.232 1.00 0.71 C ATOM 0 H LEU A 80 -4.721 3.605 -39.369 1.00 0.45 H new ATOM 0 HA LEU A 80 -5.320 5.349 -37.192 1.00 0.52 H new ATOM 0 HB2 LEU A 80 -5.721 5.398 -40.169 1.00 0.56 H new ATOM 0 HB3 LEU A 80 -6.562 6.562 -39.164 1.00 0.56 H new ATOM 0 HG LEU A 80 -4.341 7.264 -38.217 1.00 0.61 H new ATOM 0 HD11 LEU A 80 -2.302 6.681 -39.467 1.00 0.78 H new ATOM 0 HD12 LEU A 80 -3.049 5.256 -38.706 1.00 0.78 H new ATOM 0 HD13 LEU A 80 -3.242 5.536 -40.453 1.00 0.78 H new ATOM 0 HD21 LEU A 80 -3.677 8.562 -40.214 1.00 0.71 H new ATOM 0 HD22 LEU A 80 -4.691 7.506 -41.226 1.00 0.71 H new ATOM 0 HD23 LEU A 80 -5.443 8.544 -39.991 1.00 0.71 H new ATOM 1266 N LYS A 81 -7.560 3.269 -37.915 1.00 0.57 N ATOM 1267 CA LYS A 81 -8.862 2.791 -37.466 1.00 0.68 C ATOM 1268 C LYS A 81 -9.124 3.243 -36.028 1.00 0.68 C ATOM 1269 O LYS A 81 -10.053 4.007 -35.770 1.00 0.72 O ATOM 1270 CB LYS A 81 -8.922 1.255 -37.588 1.00 0.77 C ATOM 1271 CG LYS A 81 -9.908 0.564 -36.652 1.00 1.02 C ATOM 1272 CD LYS A 81 -11.346 1.008 -36.872 1.00 0.99 C ATOM 1273 CE LYS A 81 -12.268 0.375 -35.842 1.00 1.56 C ATOM 1274 NZ LYS A 81 -13.656 0.891 -35.937 1.00 1.93 N ATOM 0 H LYS A 81 -6.971 2.554 -38.341 1.00 0.57 H new ATOM 0 HA LYS A 81 -9.642 3.217 -38.097 1.00 0.68 H new ATOM 0 HB2 LYS A 81 -9.181 0.999 -38.615 1.00 0.77 H new ATOM 0 HB3 LYS A 81 -7.926 0.853 -37.401 1.00 0.77 H new ATOM 0 HG2 LYS A 81 -9.841 -0.515 -36.794 1.00 1.02 H new ATOM 0 HG3 LYS A 81 -9.624 0.768 -35.619 1.00 1.02 H new ATOM 0 HD2 LYS A 81 -11.410 2.094 -36.806 1.00 0.99 H new ATOM 0 HD3 LYS A 81 -11.668 0.730 -37.875 1.00 0.99 H new ATOM 0 HE2 LYS A 81 -12.274 -0.706 -35.979 1.00 1.56 H new ATOM 0 HE3 LYS A 81 -11.879 0.567 -34.842 1.00 1.56 H new ATOM 0 HZ1 LYS A 81 -14.248 0.431 -35.216 1.00 1.93 H new ATOM 0 HZ2 LYS A 81 -13.656 1.919 -35.780 1.00 1.93 H new ATOM 0 HZ3 LYS A 81 -14.039 0.685 -36.882 1.00 1.93 H new ATOM 1288 N GLU A 82 -8.317 2.770 -35.096 1.00 0.69 N ATOM 1289 CA GLU A 82 -8.425 3.207 -33.714 1.00 0.73 C ATOM 1290 C GLU A 82 -7.851 4.612 -33.551 1.00 0.67 C ATOM 1291 O GLU A 82 -8.376 5.432 -32.803 1.00 0.68 O ATOM 1292 CB GLU A 82 -7.706 2.228 -32.788 1.00 0.90 C ATOM 1293 CG GLU A 82 -8.130 2.332 -31.332 1.00 1.53 C ATOM 1294 CD GLU A 82 -9.541 1.827 -31.106 1.00 2.23 C ATOM 1295 OE1 GLU A 82 -9.702 0.615 -30.851 1.00 2.75 O ATOM 1296 OE2 GLU A 82 -10.492 2.631 -31.187 1.00 2.91 O ATOM 0 H GLU A 82 -7.581 2.085 -35.269 1.00 0.69 H new ATOM 0 HA GLU A 82 -9.480 3.231 -33.442 1.00 0.73 H new ATOM 0 HB2 GLU A 82 -7.889 1.212 -33.138 1.00 0.90 H new ATOM 0 HB3 GLU A 82 -6.632 2.401 -32.857 1.00 0.90 H new ATOM 0 HG2 GLU A 82 -7.438 1.760 -30.713 1.00 1.53 H new ATOM 0 HG3 GLU A 82 -8.062 3.371 -31.010 1.00 1.53 H new ATOM 1303 N GLU A 83 -6.769 4.873 -34.275 1.00 0.64 N ATOM 1304 CA GLU A 83 -6.021 6.124 -34.162 1.00 0.64 C ATOM 1305 C GLU A 83 -6.911 7.358 -34.324 1.00 0.55 C ATOM 1306 O GLU A 83 -6.946 8.239 -33.458 1.00 0.58 O ATOM 1307 CB GLU A 83 -4.980 6.152 -35.252 1.00 0.70 C ATOM 1308 CG GLU A 83 -3.837 7.074 -34.966 1.00 0.64 C ATOM 1309 CD GLU A 83 -2.804 6.406 -34.082 1.00 1.03 C ATOM 1310 OE1 GLU A 83 -2.056 5.547 -34.589 1.00 1.66 O ATOM 1311 OE2 GLU A 83 -2.763 6.696 -32.868 1.00 1.46 O ATOM 0 H GLU A 83 -6.383 4.223 -34.959 1.00 0.64 H new ATOM 0 HA GLU A 83 -5.579 6.158 -33.166 1.00 0.64 H new ATOM 0 HB2 GLU A 83 -4.594 5.143 -35.400 1.00 0.70 H new ATOM 0 HB3 GLU A 83 -5.453 6.453 -36.187 1.00 0.70 H new ATOM 0 HG2 GLU A 83 -3.373 7.384 -35.902 1.00 0.64 H new ATOM 0 HG3 GLU A 83 -4.207 7.977 -34.480 1.00 0.64 H new ATOM 1318 N LEU A 84 -7.618 7.391 -35.443 1.00 0.49 N ATOM 1319 CA LEU A 84 -8.481 8.516 -35.827 1.00 0.48 C ATOM 1320 C LEU A 84 -9.443 8.945 -34.724 1.00 0.52 C ATOM 1321 O LEU A 84 -9.811 10.111 -34.673 1.00 0.58 O ATOM 1322 CB LEU A 84 -9.298 8.190 -37.083 1.00 0.50 C ATOM 1323 CG LEU A 84 -8.496 8.052 -38.377 1.00 0.47 C ATOM 1324 CD1 LEU A 84 -9.426 7.824 -39.557 1.00 0.56 C ATOM 1325 CD2 LEU A 84 -7.633 9.282 -38.609 1.00 0.51 C ATOM 0 H LEU A 84 -7.614 6.632 -36.124 1.00 0.49 H new ATOM 0 HA LEU A 84 -7.798 9.343 -36.023 1.00 0.48 H new ATOM 0 HB2 LEU A 84 -9.839 7.259 -36.911 1.00 0.50 H new ATOM 0 HB3 LEU A 84 -10.045 8.972 -37.221 1.00 0.50 H new ATOM 0 HG LEU A 84 -7.839 7.187 -38.282 1.00 0.47 H new ATOM 0 HD11 LEU A 84 -8.838 7.728 -40.470 1.00 0.56 H new ATOM 0 HD12 LEU A 84 -10.000 6.911 -39.397 1.00 0.56 H new ATOM 0 HD13 LEU A 84 -10.108 8.669 -39.652 1.00 0.56 H new ATOM 0 HD21 LEU A 84 -7.071 9.163 -39.535 1.00 0.51 H new ATOM 0 HD22 LEU A 84 -8.269 10.164 -38.682 1.00 0.51 H new ATOM 0 HD23 LEU A 84 -6.940 9.402 -37.777 1.00 0.51 H new ATOM 1337 N GLN A 85 -9.875 8.013 -33.871 1.00 0.57 N ATOM 1338 CA GLN A 85 -10.865 8.319 -32.827 1.00 0.67 C ATOM 1339 C GLN A 85 -10.458 9.547 -32.003 1.00 0.70 C ATOM 1340 O GLN A 85 -11.311 10.252 -31.458 1.00 0.81 O ATOM 1341 CB GLN A 85 -11.059 7.139 -31.865 1.00 0.75 C ATOM 1342 CG GLN A 85 -11.391 5.803 -32.520 1.00 0.80 C ATOM 1343 CD GLN A 85 -12.351 5.917 -33.687 1.00 0.76 C ATOM 1344 OE1 GLN A 85 -13.567 5.945 -33.512 1.00 0.92 O ATOM 1345 NE2 GLN A 85 -11.807 5.917 -34.893 1.00 0.72 N ATOM 0 H GLN A 85 -9.559 7.043 -33.880 1.00 0.57 H new ATOM 0 HA GLN A 85 -11.800 8.522 -33.350 1.00 0.67 H new ATOM 0 HB2 GLN A 85 -10.149 7.019 -31.277 1.00 0.75 H new ATOM 0 HB3 GLN A 85 -11.858 7.390 -31.167 1.00 0.75 H new ATOM 0 HG2 GLN A 85 -10.467 5.339 -32.865 1.00 0.80 H new ATOM 0 HG3 GLN A 85 -11.821 5.138 -31.771 1.00 0.80 H new ATOM 0 HE21 GLN A 85 -10.792 5.893 -34.995 1.00 0.72 H new ATOM 0 HE22 GLN A 85 -12.402 5.941 -35.721 1.00 0.72 H new ATOM 1354 N ASN A 86 -9.155 9.796 -31.918 1.00 0.64 N ATOM 1355 CA ASN A 86 -8.632 10.915 -31.138 1.00 0.71 C ATOM 1356 C ASN A 86 -8.798 12.237 -31.883 1.00 0.67 C ATOM 1357 O ASN A 86 -8.871 13.302 -31.270 1.00 0.77 O ATOM 1358 CB ASN A 86 -7.149 10.700 -30.814 1.00 0.75 C ATOM 1359 CG ASN A 86 -6.902 9.455 -29.984 1.00 0.85 C ATOM 1360 OD1 ASN A 86 -6.960 9.491 -28.755 1.00 1.02 O ATOM 1361 ND2 ASN A 86 -6.607 8.345 -30.647 1.00 0.87 N ATOM 0 H ASN A 86 -8.439 9.236 -32.381 1.00 0.64 H new ATOM 0 HA ASN A 86 -9.204 10.961 -30.211 1.00 0.71 H new ATOM 0 HB2 ASN A 86 -6.585 10.628 -31.744 1.00 0.75 H new ATOM 0 HB3 ASN A 86 -6.769 11.570 -30.278 1.00 0.75 H new ATOM 0 HD21 ASN A 86 -6.419 7.482 -30.138 1.00 0.87 H new ATOM 0 HD22 ASN A 86 -6.568 8.355 -31.666 1.00 0.87 H new ATOM 1368 N ILE A 87 -8.874 12.158 -33.202 1.00 0.61 N ATOM 1369 CA ILE A 87 -8.953 13.341 -34.046 1.00 0.62 C ATOM 1370 C ILE A 87 -10.385 13.522 -34.533 1.00 0.67 C ATOM 1371 O ILE A 87 -11.157 12.565 -34.559 1.00 0.77 O ATOM 1372 CB ILE A 87 -8.021 13.220 -35.275 1.00 0.58 C ATOM 1373 CG1 ILE A 87 -6.777 12.400 -34.919 1.00 0.55 C ATOM 1374 CG2 ILE A 87 -7.624 14.600 -35.783 1.00 0.68 C ATOM 1375 CD1 ILE A 87 -5.779 12.271 -36.048 1.00 0.59 C ATOM 0 H ILE A 87 -8.883 11.277 -33.716 1.00 0.61 H new ATOM 0 HA ILE A 87 -8.638 14.199 -33.452 1.00 0.62 H new ATOM 0 HB ILE A 87 -8.560 12.705 -36.070 1.00 0.58 H new ATOM 0 HG12 ILE A 87 -6.284 12.861 -34.063 1.00 0.55 H new ATOM 0 HG13 ILE A 87 -7.089 11.403 -34.608 1.00 0.55 H new ATOM 0 HG21 ILE A 87 -6.969 14.495 -36.648 1.00 0.68 H new ATOM 0 HG22 ILE A 87 -8.518 15.153 -36.071 1.00 0.68 H new ATOM 0 HG23 ILE A 87 -7.101 15.141 -34.995 1.00 0.68 H new ATOM 0 HD11 ILE A 87 -4.928 11.677 -35.715 1.00 0.59 H new ATOM 0 HD12 ILE A 87 -6.253 11.781 -36.899 1.00 0.59 H new ATOM 0 HD13 ILE A 87 -5.436 13.262 -36.345 1.00 0.59 H new ATOM 1387 N HIS A 88 -10.752 14.736 -34.898 1.00 0.71 N ATOM 1388 CA HIS A 88 -12.082 14.976 -35.435 1.00 0.80 C ATOM 1389 C HIS A 88 -12.034 15.020 -36.956 1.00 0.76 C ATOM 1390 O HIS A 88 -12.949 14.554 -37.631 1.00 0.89 O ATOM 1391 CB HIS A 88 -12.669 16.274 -34.879 1.00 0.95 C ATOM 1392 CG HIS A 88 -14.105 16.490 -35.250 1.00 1.08 C ATOM 1393 ND1 HIS A 88 -15.158 16.069 -34.463 1.00 1.37 N ATOM 1394 CD2 HIS A 88 -14.661 17.095 -36.325 1.00 1.48 C ATOM 1395 CE1 HIS A 88 -16.294 16.406 -35.039 1.00 1.75 C ATOM 1396 NE2 HIS A 88 -16.020 17.029 -36.167 1.00 1.85 N ATOM 0 H HIS A 88 -10.158 15.563 -34.835 1.00 0.71 H new ATOM 0 HA HIS A 88 -12.730 14.155 -35.128 1.00 0.80 H new ATOM 0 HB2 HIS A 88 -12.580 16.267 -33.793 1.00 0.95 H new ATOM 0 HB3 HIS A 88 -12.078 17.115 -35.242 1.00 0.95 H new ATOM 0 HD2 HIS A 88 -14.133 17.545 -37.152 1.00 1.48 H new ATOM 0 HE1 HIS A 88 -17.282 16.206 -34.652 1.00 1.75 H new ATOM 0 HE2 HIS A 88 -16.710 17.403 -36.819 1.00 1.85 H new ATOM 1405 N ALA A 89 -10.960 15.580 -37.489 1.00 0.69 N ATOM 1406 CA ALA A 89 -10.783 15.657 -38.931 1.00 0.68 C ATOM 1407 C ALA A 89 -9.309 15.566 -39.297 1.00 0.62 C ATOM 1408 O ALA A 89 -8.578 16.553 -39.228 1.00 0.73 O ATOM 1409 CB ALA A 89 -11.393 16.938 -39.479 1.00 0.78 C ATOM 0 H ALA A 89 -10.199 15.987 -36.946 1.00 0.69 H new ATOM 0 HA ALA A 89 -11.300 14.811 -39.384 1.00 0.68 H new ATOM 0 HB1 ALA A 89 -11.250 16.976 -40.559 1.00 0.78 H new ATOM 0 HB2 ALA A 89 -12.459 16.959 -39.253 1.00 0.78 H new ATOM 0 HB3 ALA A 89 -10.908 17.798 -39.018 1.00 0.78 H new ATOM 1415 N PHE A 90 -8.868 14.370 -39.648 1.00 0.52 N ATOM 1416 CA PHE A 90 -7.488 14.164 -40.060 1.00 0.47 C ATOM 1417 C PHE A 90 -7.381 14.078 -41.580 1.00 0.48 C ATOM 1418 O PHE A 90 -8.195 13.426 -42.236 1.00 0.63 O ATOM 1419 CB PHE A 90 -6.933 12.891 -39.419 1.00 0.50 C ATOM 1420 CG PHE A 90 -5.471 12.666 -39.683 1.00 0.48 C ATOM 1421 CD1 PHE A 90 -4.514 13.468 -39.083 1.00 0.48 C ATOM 1422 CD2 PHE A 90 -5.054 11.649 -40.526 1.00 0.51 C ATOM 1423 CE1 PHE A 90 -3.170 13.260 -39.318 1.00 0.49 C ATOM 1424 CE2 PHE A 90 -3.710 11.437 -40.765 1.00 0.51 C ATOM 1425 CZ PHE A 90 -2.768 12.243 -40.161 1.00 0.49 C ATOM 0 H PHE A 90 -9.443 13.528 -39.656 1.00 0.52 H new ATOM 0 HA PHE A 90 -6.899 15.018 -39.724 1.00 0.47 H new ATOM 0 HB2 PHE A 90 -7.095 12.937 -38.342 1.00 0.50 H new ATOM 0 HB3 PHE A 90 -7.496 12.034 -39.789 1.00 0.50 H new ATOM 0 HD1 PHE A 90 -4.823 14.265 -38.424 1.00 0.48 H new ATOM 0 HD2 PHE A 90 -5.788 11.015 -41.002 1.00 0.51 H new ATOM 0 HE1 PHE A 90 -2.434 13.892 -38.843 1.00 0.49 H new ATOM 0 HE2 PHE A 90 -3.397 10.641 -41.424 1.00 0.51 H new ATOM 0 HZ PHE A 90 -1.717 12.079 -40.347 1.00 0.49 H new ATOM 1435 N SER A 91 -6.385 14.749 -42.129 1.00 0.44 N ATOM 1436 CA SER A 91 -6.119 14.717 -43.558 1.00 0.48 C ATOM 1437 C SER A 91 -4.668 14.303 -43.787 1.00 0.45 C ATOM 1438 O SER A 91 -3.821 14.524 -42.923 1.00 0.52 O ATOM 1439 CB SER A 91 -6.408 16.095 -44.160 1.00 0.56 C ATOM 1440 OG SER A 91 -6.065 16.159 -45.534 1.00 1.27 O ATOM 0 H SER A 91 -5.737 15.332 -41.598 1.00 0.44 H new ATOM 0 HA SER A 91 -6.766 13.990 -44.049 1.00 0.48 H new ATOM 0 HB2 SER A 91 -7.466 16.328 -44.040 1.00 0.56 H new ATOM 0 HB3 SER A 91 -5.850 16.854 -43.612 1.00 0.56 H new ATOM 0 HG SER A 91 -5.547 16.973 -45.704 1.00 1.27 H new ATOM 1446 N MET A 92 -4.378 13.688 -44.929 1.00 0.48 N ATOM 1447 CA MET A 92 -3.026 13.216 -45.202 1.00 0.48 C ATOM 1448 C MET A 92 -2.660 13.387 -46.675 1.00 0.53 C ATOM 1449 O MET A 92 -3.453 13.089 -47.571 1.00 0.62 O ATOM 1450 CB MET A 92 -2.862 11.743 -44.786 1.00 0.52 C ATOM 1451 CG MET A 92 -3.602 10.736 -45.665 1.00 0.61 C ATOM 1452 SD MET A 92 -5.402 10.828 -45.518 1.00 0.64 S ATOM 1453 CE MET A 92 -5.629 10.393 -43.795 1.00 0.64 C ATOM 0 H MET A 92 -5.052 13.506 -45.672 1.00 0.48 H new ATOM 0 HA MET A 92 -2.345 13.826 -44.608 1.00 0.48 H new ATOM 0 HB2 MET A 92 -1.800 11.496 -44.792 1.00 0.52 H new ATOM 0 HB3 MET A 92 -3.210 11.631 -43.759 1.00 0.52 H new ATOM 0 HG2 MET A 92 -3.322 10.901 -46.706 1.00 0.61 H new ATOM 0 HG3 MET A 92 -3.276 9.730 -45.403 1.00 0.61 H new ATOM 0 HE1 MET A 92 -6.445 9.676 -43.705 1.00 0.64 H new ATOM 0 HE2 MET A 92 -4.712 9.950 -43.408 1.00 0.64 H new ATOM 0 HE3 MET A 92 -5.869 11.289 -43.222 1.00 0.64 H new ATOM 1463 N LYS A 93 -1.457 13.898 -46.913 1.00 0.52 N ATOM 1464 CA LYS A 93 -0.917 14.013 -48.263 1.00 0.59 C ATOM 1465 C LYS A 93 0.334 13.162 -48.380 1.00 0.49 C ATOM 1466 O LYS A 93 1.373 13.484 -47.802 1.00 0.42 O ATOM 1467 CB LYS A 93 -0.574 15.467 -48.617 1.00 0.70 C ATOM 1468 CG LYS A 93 -1.763 16.321 -49.041 1.00 1.14 C ATOM 1469 CD LYS A 93 -2.802 16.432 -47.940 1.00 1.44 C ATOM 1470 CE LYS A 93 -3.703 17.640 -48.130 1.00 1.93 C ATOM 1471 NZ LYS A 93 -4.543 17.523 -49.348 1.00 2.23 N ATOM 0 H LYS A 93 -0.833 14.241 -46.183 1.00 0.52 H new ATOM 0 HA LYS A 93 -1.681 13.667 -48.959 1.00 0.59 H new ATOM 0 HB2 LYS A 93 -0.099 15.934 -47.754 1.00 0.70 H new ATOM 0 HB3 LYS A 93 0.160 15.466 -49.423 1.00 0.70 H new ATOM 0 HG2 LYS A 93 -1.415 17.317 -49.314 1.00 1.14 H new ATOM 0 HG3 LYS A 93 -2.221 15.889 -49.930 1.00 1.14 H new ATOM 0 HD2 LYS A 93 -3.408 15.526 -47.921 1.00 1.44 H new ATOM 0 HD3 LYS A 93 -2.301 16.501 -46.974 1.00 1.44 H new ATOM 0 HE2 LYS A 93 -4.345 17.754 -47.257 1.00 1.93 H new ATOM 0 HE3 LYS A 93 -3.092 18.540 -48.196 1.00 1.93 H new ATOM 0 HZ1 LYS A 93 -5.142 18.368 -49.439 1.00 2.23 H new ATOM 0 HZ2 LYS A 93 -3.931 17.440 -50.185 1.00 2.23 H new ATOM 0 HZ3 LYS A 93 -5.145 16.678 -49.275 1.00 2.23 H new ATOM 1485 N CYS A 94 0.231 12.077 -49.120 1.00 0.56 N ATOM 1486 CA CYS A 94 1.344 11.147 -49.248 1.00 0.54 C ATOM 1487 C CYS A 94 2.208 11.471 -50.462 1.00 0.52 C ATOM 1488 O CYS A 94 1.706 11.680 -51.566 1.00 0.64 O ATOM 1489 CB CYS A 94 0.838 9.703 -49.308 1.00 0.73 C ATOM 1490 SG CYS A 94 -0.488 9.418 -50.504 1.00 1.38 S ATOM 0 H CYS A 94 -0.606 11.815 -49.641 1.00 0.56 H new ATOM 0 HA CYS A 94 1.970 11.256 -48.362 1.00 0.54 H new ATOM 0 HB2 CYS A 94 1.675 9.049 -49.551 1.00 0.73 H new ATOM 0 HB3 CYS A 94 0.485 9.414 -48.318 1.00 0.73 H new ATOM 0 HG CYS A 94 -0.030 8.722 -51.502 1.00 1.38 H new ATOM 1496 N HIS A 95 3.512 11.538 -50.235 1.00 0.44 N ATOM 1497 CA HIS A 95 4.474 11.799 -51.296 1.00 0.50 C ATOM 1498 C HIS A 95 5.747 11.003 -51.052 1.00 0.44 C ATOM 1499 O HIS A 95 5.952 10.456 -49.969 1.00 0.44 O ATOM 1500 CB HIS A 95 4.814 13.294 -51.377 1.00 0.62 C ATOM 1501 CG HIS A 95 3.705 14.153 -51.907 1.00 0.95 C ATOM 1502 ND1 HIS A 95 3.174 14.247 -53.148 1.00 1.36 N flip ATOM 1503 CD2 HIS A 95 3.027 15.071 -51.135 1.00 1.84 C flip ATOM 1504 CE1 HIS A 95 2.199 15.210 -53.106 1.00 1.65 C flip ATOM 1505 NE2 HIS A 95 2.128 15.690 -51.879 1.00 1.98 N flip ATOM 0 H HIS A 95 3.932 11.413 -49.314 1.00 0.44 H new ATOM 0 HA HIS A 95 4.025 11.493 -52.241 1.00 0.50 H new ATOM 0 HB2 HIS A 95 5.087 13.647 -50.382 1.00 0.62 H new ATOM 0 HB3 HIS A 95 5.691 13.421 -52.012 1.00 0.62 H new ATOM 0 HD2 HIS A 95 3.203 15.256 -50.086 1.00 1.84 H new ATOM 0 HE1 HIS A 95 1.589 15.524 -53.940 1.00 1.65 H new ATOM 0 HE2 HIS A 95 1.487 16.416 -51.559 1.00 1.98 H new ATOM 1514 N THR A 96 6.596 10.936 -52.061 1.00 0.46 N ATOM 1515 CA THR A 96 7.878 10.271 -51.934 1.00 0.49 C ATOM 1516 C THR A 96 8.985 11.303 -51.751 1.00 0.46 C ATOM 1517 O THR A 96 8.800 12.474 -52.088 1.00 0.47 O ATOM 1518 CB THR A 96 8.183 9.413 -53.178 1.00 0.58 C ATOM 1519 OG1 THR A 96 8.063 10.211 -54.363 1.00 0.76 O ATOM 1520 CG2 THR A 96 7.241 8.225 -53.263 1.00 0.65 C ATOM 0 H THR A 96 6.419 11.337 -52.982 1.00 0.46 H new ATOM 0 HA THR A 96 7.833 9.619 -51.062 1.00 0.49 H new ATOM 0 HB THR A 96 9.203 9.039 -53.092 1.00 0.58 H new ATOM 0 HG1 THR A 96 8.260 9.660 -55.149 1.00 0.76 H new ATOM 0 HG21 THR A 96 7.477 7.636 -54.149 1.00 0.65 H new ATOM 0 HG22 THR A 96 7.356 7.605 -52.374 1.00 0.65 H new ATOM 0 HG23 THR A 96 6.212 8.580 -53.327 1.00 0.65 H new ATOM 1528 N PRO A 97 10.143 10.895 -51.201 1.00 0.47 N ATOM 1529 CA PRO A 97 11.307 11.780 -51.080 1.00 0.48 C ATOM 1530 C PRO A 97 11.751 12.294 -52.443 1.00 0.52 C ATOM 1531 O PRO A 97 12.279 13.395 -52.565 1.00 0.54 O ATOM 1532 CB PRO A 97 12.384 10.885 -50.459 1.00 0.53 C ATOM 1533 CG PRO A 97 11.629 9.789 -49.792 1.00 0.72 C ATOM 1534 CD PRO A 97 10.406 9.563 -50.634 1.00 0.51 C ATOM 0 HA PRO A 97 11.097 12.667 -50.483 1.00 0.48 H new ATOM 0 HB2 PRO A 97 13.060 10.494 -51.219 1.00 0.53 H new ATOM 0 HB3 PRO A 97 12.994 11.438 -49.744 1.00 0.53 H new ATOM 0 HG2 PRO A 97 12.231 8.883 -49.726 1.00 0.72 H new ATOM 0 HG3 PRO A 97 11.357 10.065 -48.773 1.00 0.72 H new ATOM 0 HD2 PRO A 97 10.584 8.821 -51.412 1.00 0.51 H new ATOM 0 HD3 PRO A 97 9.566 9.205 -50.038 1.00 0.51 H new ATOM 1542 N LEU A 98 11.506 11.483 -53.470 1.00 0.60 N ATOM 1543 CA LEU A 98 11.815 11.859 -54.839 1.00 0.71 C ATOM 1544 C LEU A 98 10.884 12.982 -55.289 1.00 0.66 C ATOM 1545 O LEU A 98 11.326 13.967 -55.873 1.00 0.71 O ATOM 1546 CB LEU A 98 11.674 10.643 -55.765 1.00 0.88 C ATOM 1547 CG LEU A 98 12.777 10.481 -56.819 1.00 1.34 C ATOM 1548 CD1 LEU A 98 12.806 11.669 -57.769 1.00 2.08 C ATOM 1549 CD2 LEU A 98 14.130 10.300 -56.145 1.00 1.78 C ATOM 0 H LEU A 98 11.091 10.556 -53.374 1.00 0.60 H new ATOM 0 HA LEU A 98 12.844 12.214 -54.889 1.00 0.71 H new ATOM 0 HB2 LEU A 98 11.648 9.743 -55.151 1.00 0.88 H new ATOM 0 HB3 LEU A 98 10.714 10.708 -56.277 1.00 0.88 H new ATOM 0 HG LEU A 98 12.558 9.589 -57.406 1.00 1.34 H new ATOM 0 HD11 LEU A 98 13.597 11.527 -58.505 1.00 2.08 H new ATOM 0 HD12 LEU A 98 11.846 11.750 -58.279 1.00 2.08 H new ATOM 0 HD13 LEU A 98 12.995 12.582 -57.204 1.00 2.08 H new ATOM 0 HD21 LEU A 98 14.903 10.186 -56.905 1.00 1.78 H new ATOM 0 HD22 LEU A 98 14.350 11.173 -55.531 1.00 1.78 H new ATOM 0 HD23 LEU A 98 14.107 9.411 -55.515 1.00 1.78 H new ATOM 1561 N GLU A 99 9.594 12.831 -54.998 1.00 0.65 N ATOM 1562 CA GLU A 99 8.606 13.854 -55.327 1.00 0.72 C ATOM 1563 C GLU A 99 8.923 15.153 -54.589 1.00 0.64 C ATOM 1564 O GLU A 99 8.858 16.241 -55.162 1.00 0.71 O ATOM 1565 CB GLU A 99 7.199 13.367 -54.962 1.00 0.88 C ATOM 1566 CG GLU A 99 6.091 14.347 -55.321 1.00 1.19 C ATOM 1567 CD GLU A 99 5.869 14.490 -56.818 1.00 1.91 C ATOM 1568 OE1 GLU A 99 6.815 14.252 -57.596 1.00 2.44 O ATOM 1569 OE2 GLU A 99 4.742 14.848 -57.216 1.00 2.69 O ATOM 0 H GLU A 99 9.209 12.008 -54.534 1.00 0.65 H new ATOM 0 HA GLU A 99 8.644 14.044 -56.400 1.00 0.72 H new ATOM 0 HB2 GLU A 99 7.011 12.420 -55.469 1.00 0.88 H new ATOM 0 HB3 GLU A 99 7.161 13.168 -53.891 1.00 0.88 H new ATOM 0 HG2 GLU A 99 5.162 14.020 -54.854 1.00 1.19 H new ATOM 0 HG3 GLU A 99 6.332 15.324 -54.902 1.00 1.19 H new ATOM 1576 N TYR A 100 9.289 15.019 -53.318 1.00 0.57 N ATOM 1577 CA TYR A 100 9.662 16.164 -52.499 1.00 0.63 C ATOM 1578 C TYR A 100 10.930 16.819 -53.044 1.00 0.66 C ATOM 1579 O TYR A 100 11.095 18.037 -52.959 1.00 0.76 O ATOM 1580 CB TYR A 100 9.871 15.713 -51.046 1.00 0.67 C ATOM 1581 CG TYR A 100 10.175 16.834 -50.076 1.00 0.85 C ATOM 1582 CD1 TYR A 100 9.223 17.803 -49.777 1.00 0.98 C ATOM 1583 CD2 TYR A 100 11.408 16.913 -49.441 1.00 0.96 C ATOM 1584 CE1 TYR A 100 9.493 18.818 -48.879 1.00 1.17 C ATOM 1585 CE2 TYR A 100 11.688 17.927 -48.542 1.00 1.15 C ATOM 1586 CZ TYR A 100 10.727 18.876 -48.264 1.00 1.24 C ATOM 1587 OH TYR A 100 10.997 19.882 -47.362 1.00 1.46 O ATOM 0 H TYR A 100 9.335 14.123 -52.832 1.00 0.57 H new ATOM 0 HA TYR A 100 8.859 16.900 -52.530 1.00 0.63 H new ATOM 0 HB2 TYR A 100 8.975 15.191 -50.709 1.00 0.67 H new ATOM 0 HB3 TYR A 100 10.689 14.993 -51.017 1.00 0.67 H new ATOM 0 HD1 TYR A 100 8.256 17.761 -50.255 1.00 0.98 H new ATOM 0 HD2 TYR A 100 12.162 16.169 -49.653 1.00 0.96 H new ATOM 0 HE1 TYR A 100 8.742 19.562 -48.660 1.00 1.17 H new ATOM 0 HE2 TYR A 100 12.654 17.975 -48.061 1.00 1.15 H new ATOM 0 HH TYR A 100 11.909 19.778 -47.019 1.00 1.46 H new ATOM 1597 N ASP A 101 11.809 16.002 -53.619 1.00 0.66 N ATOM 1598 CA ASP A 101 13.081 16.472 -54.167 1.00 0.78 C ATOM 1599 C ASP A 101 12.861 17.514 -55.264 1.00 0.81 C ATOM 1600 O ASP A 101 13.621 18.475 -55.381 1.00 0.93 O ATOM 1601 CB ASP A 101 13.887 15.291 -54.720 1.00 0.88 C ATOM 1602 CG ASP A 101 15.294 15.677 -55.124 1.00 1.07 C ATOM 1603 OD1 ASP A 101 15.491 16.130 -56.269 1.00 1.14 O ATOM 1604 OD2 ASP A 101 16.217 15.514 -54.298 1.00 1.23 O ATOM 0 H ASP A 101 11.661 14.998 -53.719 1.00 0.66 H new ATOM 0 HA ASP A 101 13.641 16.943 -53.359 1.00 0.78 H new ATOM 0 HB2 ASP A 101 13.933 14.505 -53.967 1.00 0.88 H new ATOM 0 HB3 ASP A 101 13.367 14.875 -55.583 1.00 0.88 H new ATOM 1609 N LYS A 102 11.810 17.331 -56.061 1.00 0.75 N ATOM 1610 CA LYS A 102 11.470 18.307 -57.091 1.00 0.84 C ATOM 1611 C LYS A 102 11.099 19.641 -56.460 1.00 0.89 C ATOM 1612 O LYS A 102 11.562 20.688 -56.898 1.00 1.05 O ATOM 1613 CB LYS A 102 10.317 17.827 -57.983 1.00 0.88 C ATOM 1614 CG LYS A 102 10.754 17.000 -59.187 1.00 1.03 C ATOM 1615 CD LYS A 102 11.075 15.563 -58.814 1.00 1.09 C ATOM 1616 CE LYS A 102 9.848 14.839 -58.285 1.00 1.86 C ATOM 1617 NZ LYS A 102 8.763 14.737 -59.295 1.00 2.66 N ATOM 0 H LYS A 102 11.186 16.525 -56.014 1.00 0.75 H new ATOM 0 HA LYS A 102 12.354 18.429 -57.717 1.00 0.84 H new ATOM 0 HB2 LYS A 102 9.630 17.233 -57.380 1.00 0.88 H new ATOM 0 HB3 LYS A 102 9.762 18.696 -58.337 1.00 0.88 H new ATOM 0 HG2 LYS A 102 9.964 17.010 -59.938 1.00 1.03 H new ATOM 0 HG3 LYS A 102 11.632 17.460 -59.641 1.00 1.03 H new ATOM 0 HD2 LYS A 102 11.461 15.037 -59.687 1.00 1.09 H new ATOM 0 HD3 LYS A 102 11.861 15.549 -58.059 1.00 1.09 H new ATOM 0 HE2 LYS A 102 10.133 13.838 -57.962 1.00 1.86 H new ATOM 0 HE3 LYS A 102 9.473 15.363 -57.406 1.00 1.86 H new ATOM 0 HZ1 LYS A 102 7.978 14.177 -58.906 1.00 2.66 H new ATOM 0 HZ2 LYS A 102 8.422 15.690 -59.536 1.00 2.66 H new ATOM 0 HZ3 LYS A 102 9.128 14.273 -60.151 1.00 2.66 H new ATOM 1631 N LEU A 103 10.289 19.587 -55.411 1.00 0.83 N ATOM 1632 CA LEU A 103 9.792 20.792 -54.753 1.00 0.97 C ATOM 1633 C LEU A 103 10.941 21.599 -54.151 1.00 1.12 C ATOM 1634 O LEU A 103 11.084 22.795 -54.418 1.00 1.31 O ATOM 1635 CB LEU A 103 8.792 20.416 -53.655 1.00 0.98 C ATOM 1636 CG LEU A 103 7.659 19.484 -54.095 1.00 0.91 C ATOM 1637 CD1 LEU A 103 6.741 19.173 -52.924 1.00 1.01 C ATOM 1638 CD2 LEU A 103 6.868 20.094 -55.243 1.00 1.00 C ATOM 0 H LEU A 103 9.959 18.716 -54.994 1.00 0.83 H new ATOM 0 HA LEU A 103 9.293 21.407 -55.502 1.00 0.97 H new ATOM 0 HB2 LEU A 103 9.335 19.941 -52.838 1.00 0.98 H new ATOM 0 HB3 LEU A 103 8.354 21.331 -53.256 1.00 0.98 H new ATOM 0 HG LEU A 103 8.103 18.553 -54.446 1.00 0.91 H new ATOM 0 HD11 LEU A 103 5.942 18.510 -53.254 1.00 1.01 H new ATOM 0 HD12 LEU A 103 7.312 18.687 -52.133 1.00 1.01 H new ATOM 0 HD13 LEU A 103 6.310 20.099 -52.544 1.00 1.01 H new ATOM 0 HD21 LEU A 103 6.069 19.413 -55.537 1.00 1.00 H new ATOM 0 HD22 LEU A 103 6.437 21.043 -54.924 1.00 1.00 H new ATOM 0 HD23 LEU A 103 7.531 20.264 -56.092 1.00 1.00 H new