USER MOD reduce.3.24.130724 H: found=0, std=0, add=625, rem=0, adj=22 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 47 LYS NZ :NH3+ -165:sc= 1.25 (180deg=1.04) USER MOD Set 1.2: A 91 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= -0.0713 USER MOD Single : A 26 GLN : amide:sc= -0.915 X(o=-0.91,f=-0.67) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 162:sc= -0.0281 (180deg=-0.319) USER MOD Single : A 34 SER OG : rot 151:sc= 1.26 USER MOD Single : A 35 SER OG : rot 67:sc= 1.3 USER MOD Single : A 38 LYS NZ :NH3+ -160:sc= 1.2 (180deg=0.364) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.00102 USER MOD Single : A 54 SER OG : rot -22:sc= 0.232 USER MOD Single : A 61 SER OG : rot 115:sc= 0.398 USER MOD Single : A 62 ASN :FLIP amide:sc= -0.41 F(o=-2.3,f=-0.41) USER MOD Single : A 63 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 LYS NZ :NH3+ -139:sc= 1.27 (180deg=-0.0266) USER MOD Single : A 68 LYS NZ :NH3+ -171:sc= 1.29 (180deg=1.18) USER MOD Single : A 73 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 77 ASN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 78 THR OG1 : rot 69:sc= 1.31 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 GLN : amide:sc= -0.201 X(o=-0.2,f=-0.17) USER MOD Single : A 86 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 88 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 92 MET CE :methyl -156:sc= -0.129 (180deg=-1.14) USER MOD Single : A 93 LYS NZ :NH3+ 170:sc= 0.187 (180deg=-0.0522) USER MOD Single : A 94 CYS SG : rot 124:sc= 1.03 USER MOD Single : A 95 HIS : no HE2:sc= -0.313 X(o=-0.31,f=-0.1) USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.0102 USER MOD Single : A 100 TYR OH : rot 85:sc= 0.442 USER MOD Single : A 102 LYS NZ :NH3+ 152:sc= 1.08 (180deg=-0.763) USER MOD ----------------------------------------------------------------- ATOM 358 N CYS A 24 0.899 15.429 -25.859 1.00 1.24 N ATOM 359 CA CYS A 24 -0.126 16.041 -26.694 1.00 0.95 C ATOM 360 C CYS A 24 -0.557 15.088 -27.806 1.00 0.84 C ATOM 361 O CYS A 24 0.247 14.291 -28.297 1.00 0.77 O ATOM 362 CB CYS A 24 0.397 17.352 -27.298 1.00 0.99 C ATOM 363 SG CYS A 24 -0.749 18.155 -28.445 1.00 1.71 S ATOM 0 HA CYS A 24 -0.993 16.258 -26.070 1.00 0.95 H new ATOM 0 HB2 CYS A 24 0.627 18.045 -26.488 1.00 0.99 H new ATOM 0 HB3 CYS A 24 1.332 17.150 -27.820 1.00 0.99 H new ATOM 0 HG CYS A 24 -0.215 19.251 -28.896 1.00 1.71 H new ATOM 369 N ILE A 25 -1.826 15.192 -28.195 1.00 0.89 N ATOM 370 CA ILE A 25 -2.410 14.353 -29.238 1.00 0.88 C ATOM 371 C ILE A 25 -1.575 14.382 -30.525 1.00 0.74 C ATOM 372 O ILE A 25 -1.374 13.352 -31.165 1.00 0.71 O ATOM 373 CB ILE A 25 -3.870 14.788 -29.541 1.00 1.05 C ATOM 374 CG1 ILE A 25 -4.527 13.830 -30.536 1.00 1.11 C ATOM 375 CG2 ILE A 25 -3.930 16.219 -30.058 1.00 1.09 C ATOM 376 CD1 ILE A 25 -4.714 12.429 -29.988 1.00 1.37 C ATOM 0 H ILE A 25 -2.480 15.864 -27.794 1.00 0.89 H new ATOM 0 HA ILE A 25 -2.415 13.329 -28.863 1.00 0.88 H new ATOM 0 HB ILE A 25 -4.425 14.749 -28.604 1.00 1.05 H new ATOM 0 HG12 ILE A 25 -5.498 14.231 -30.828 1.00 1.11 H new ATOM 0 HG13 ILE A 25 -3.918 13.781 -31.438 1.00 1.11 H new ATOM 0 HG21 ILE A 25 -4.966 16.490 -30.260 1.00 1.09 H new ATOM 0 HG22 ILE A 25 -3.518 16.894 -29.308 1.00 1.09 H new ATOM 0 HG23 ILE A 25 -3.349 16.299 -30.977 1.00 1.09 H new ATOM 0 HD11 ILE A 25 -5.185 11.802 -30.745 1.00 1.37 H new ATOM 0 HD12 ILE A 25 -3.744 12.010 -29.722 1.00 1.37 H new ATOM 0 HD13 ILE A 25 -5.348 12.466 -29.102 1.00 1.37 H new ATOM 388 N GLN A 26 -1.060 15.559 -30.872 1.00 0.69 N ATOM 389 CA GLN A 26 -0.281 15.737 -32.094 1.00 0.64 C ATOM 390 C GLN A 26 1.017 14.934 -32.035 1.00 0.56 C ATOM 391 O GLN A 26 1.437 14.325 -33.022 1.00 0.59 O ATOM 392 CB GLN A 26 0.022 17.224 -32.292 1.00 0.70 C ATOM 393 CG GLN A 26 0.813 17.539 -33.551 1.00 0.80 C ATOM 394 CD GLN A 26 1.069 19.024 -33.707 1.00 1.23 C ATOM 395 OE1 GLN A 26 1.183 19.752 -32.721 1.00 1.75 O ATOM 396 NE2 GLN A 26 1.161 19.488 -34.941 1.00 1.54 N ATOM 0 H GLN A 26 -1.170 16.409 -30.319 1.00 0.69 H new ATOM 0 HA GLN A 26 -0.863 15.370 -32.939 1.00 0.64 H new ATOM 0 HB2 GLN A 26 -0.919 17.774 -32.321 1.00 0.70 H new ATOM 0 HB3 GLN A 26 0.577 17.588 -31.428 1.00 0.70 H new ATOM 0 HG2 GLN A 26 1.765 17.009 -33.523 1.00 0.80 H new ATOM 0 HG3 GLN A 26 0.269 17.172 -34.421 1.00 0.80 H new ATOM 0 HE21 GLN A 26 1.061 18.853 -35.733 1.00 1.54 H new ATOM 0 HE22 GLN A 26 1.332 20.481 -35.101 1.00 1.54 H new ATOM 405 N LYS A 27 1.627 14.921 -30.859 1.00 0.56 N ATOM 406 CA LYS A 27 2.904 14.254 -30.656 1.00 0.60 C ATOM 407 C LYS A 27 2.736 12.737 -30.721 1.00 0.58 C ATOM 408 O LYS A 27 3.566 12.033 -31.301 1.00 0.58 O ATOM 409 CB LYS A 27 3.485 14.675 -29.303 1.00 0.75 C ATOM 410 CG LYS A 27 4.863 14.107 -29.002 1.00 1.27 C ATOM 411 CD LYS A 27 5.381 14.602 -27.659 1.00 1.53 C ATOM 412 CE LYS A 27 5.568 16.112 -27.651 1.00 1.93 C ATOM 413 NZ LYS A 27 5.929 16.623 -26.303 1.00 2.50 N ATOM 0 H LYS A 27 1.253 15.370 -30.023 1.00 0.56 H new ATOM 0 HA LYS A 27 3.592 14.548 -31.449 1.00 0.60 H new ATOM 0 HB2 LYS A 27 3.539 15.763 -29.268 1.00 0.75 H new ATOM 0 HB3 LYS A 27 2.799 14.365 -28.515 1.00 0.75 H new ATOM 0 HG2 LYS A 27 4.817 13.018 -28.998 1.00 1.27 H new ATOM 0 HG3 LYS A 27 5.558 14.394 -29.791 1.00 1.27 H new ATOM 0 HD2 LYS A 27 4.683 14.317 -26.872 1.00 1.53 H new ATOM 0 HD3 LYS A 27 6.330 14.116 -27.433 1.00 1.53 H new ATOM 0 HE2 LYS A 27 6.348 16.384 -28.362 1.00 1.93 H new ATOM 0 HE3 LYS A 27 4.649 16.593 -27.986 1.00 1.93 H new ATOM 0 HZ1 LYS A 27 6.047 17.656 -26.343 1.00 2.50 H new ATOM 0 HZ2 LYS A 27 5.174 16.387 -25.628 1.00 2.50 H new ATOM 0 HZ3 LYS A 27 6.820 16.185 -25.993 1.00 2.50 H new ATOM 427 N VAL A 28 1.645 12.248 -30.139 1.00 0.62 N ATOM 428 CA VAL A 28 1.365 10.817 -30.101 1.00 0.68 C ATOM 429 C VAL A 28 1.101 10.271 -31.504 1.00 0.62 C ATOM 430 O VAL A 28 1.646 9.233 -31.888 1.00 0.62 O ATOM 431 CB VAL A 28 0.154 10.503 -29.193 1.00 0.77 C ATOM 432 CG1 VAL A 28 -0.115 9.005 -29.143 1.00 1.03 C ATOM 433 CG2 VAL A 28 0.376 11.055 -27.791 1.00 1.04 C ATOM 0 H VAL A 28 0.937 12.825 -29.685 1.00 0.62 H new ATOM 0 HA VAL A 28 2.249 10.330 -29.689 1.00 0.68 H new ATOM 0 HB VAL A 28 -0.723 10.990 -29.619 1.00 0.77 H new ATOM 0 HG11 VAL A 28 -0.972 8.811 -28.498 1.00 1.03 H new ATOM 0 HG12 VAL A 28 -0.327 8.640 -30.148 1.00 1.03 H new ATOM 0 HG13 VAL A 28 0.761 8.491 -28.748 1.00 1.03 H new ATOM 0 HG21 VAL A 28 -0.488 10.823 -27.168 1.00 1.04 H new ATOM 0 HG22 VAL A 28 1.268 10.601 -27.358 1.00 1.04 H new ATOM 0 HG23 VAL A 28 0.507 12.136 -27.842 1.00 1.04 H new ATOM 443 N ILE A 29 0.272 10.981 -32.263 1.00 0.60 N ATOM 444 CA ILE A 29 -0.093 10.562 -33.613 1.00 0.57 C ATOM 445 C ILE A 29 1.138 10.444 -34.514 1.00 0.52 C ATOM 446 O ILE A 29 1.336 9.415 -35.163 1.00 0.51 O ATOM 447 CB ILE A 29 -1.148 11.523 -34.238 1.00 0.62 C ATOM 448 CG1 ILE A 29 -2.570 11.023 -33.951 1.00 0.75 C ATOM 449 CG2 ILE A 29 -0.951 11.681 -35.740 1.00 0.67 C ATOM 450 CD1 ILE A 29 -2.878 10.835 -32.483 1.00 0.79 C ATOM 0 H ILE A 29 -0.162 11.854 -31.964 1.00 0.60 H new ATOM 0 HA ILE A 29 -0.544 9.573 -33.535 1.00 0.57 H new ATOM 0 HB ILE A 29 -1.008 12.500 -33.775 1.00 0.62 H new ATOM 0 HG12 ILE A 29 -3.284 11.731 -34.372 1.00 0.75 H new ATOM 0 HG13 ILE A 29 -2.720 10.074 -34.466 1.00 0.75 H new ATOM 0 HG21 ILE A 29 -1.707 12.359 -36.137 1.00 0.67 H new ATOM 0 HG22 ILE A 29 0.041 12.089 -35.936 1.00 0.67 H new ATOM 0 HG23 ILE A 29 -1.046 10.709 -36.224 1.00 0.67 H new ATOM 0 HD11 ILE A 29 -3.902 10.480 -32.369 1.00 0.79 H new ATOM 0 HD12 ILE A 29 -2.191 10.103 -32.058 1.00 0.79 H new ATOM 0 HD13 ILE A 29 -2.763 11.786 -31.962 1.00 0.79 H new ATOM 462 N GLU A 30 1.986 11.473 -34.525 1.00 0.53 N ATOM 463 CA GLU A 30 3.162 11.472 -35.389 1.00 0.55 C ATOM 464 C GLU A 30 4.080 10.307 -35.030 1.00 0.55 C ATOM 465 O GLU A 30 4.629 9.650 -35.907 1.00 0.58 O ATOM 466 CB GLU A 30 3.910 12.806 -35.282 1.00 0.64 C ATOM 467 CG GLU A 30 4.733 13.165 -36.519 1.00 0.99 C ATOM 468 CD GLU A 30 6.180 12.708 -36.461 1.00 1.49 C ATOM 469 OE1 GLU A 30 6.982 13.368 -35.775 1.00 1.84 O ATOM 470 OE2 GLU A 30 6.532 11.713 -37.128 1.00 2.20 O ATOM 0 H GLU A 30 1.881 12.309 -33.951 1.00 0.53 H new ATOM 0 HA GLU A 30 2.836 11.348 -36.422 1.00 0.55 H new ATOM 0 HB2 GLU A 30 3.187 13.601 -35.097 1.00 0.64 H new ATOM 0 HB3 GLU A 30 4.572 12.770 -34.417 1.00 0.64 H new ATOM 0 HG2 GLU A 30 4.260 12.724 -37.396 1.00 0.99 H new ATOM 0 HG3 GLU A 30 4.711 14.246 -36.655 1.00 0.99 H new ATOM 477 N ASP A 31 4.211 10.032 -33.739 1.00 0.57 N ATOM 478 CA ASP A 31 5.055 8.932 -33.274 1.00 0.64 C ATOM 479 C ASP A 31 4.518 7.588 -33.754 1.00 0.57 C ATOM 480 O ASP A 31 5.274 6.750 -34.243 1.00 0.61 O ATOM 481 CB ASP A 31 5.146 8.941 -31.742 1.00 0.80 C ATOM 482 CG ASP A 31 6.130 7.916 -31.194 1.00 1.05 C ATOM 483 OD1 ASP A 31 5.751 6.741 -31.024 1.00 1.67 O ATOM 484 OD2 ASP A 31 7.286 8.296 -30.903 1.00 1.17 O ATOM 0 H ASP A 31 3.746 10.552 -32.995 1.00 0.57 H new ATOM 0 HA ASP A 31 6.051 9.073 -33.693 1.00 0.64 H new ATOM 0 HB2 ASP A 31 5.443 9.935 -31.408 1.00 0.80 H new ATOM 0 HB3 ASP A 31 4.158 8.746 -31.325 1.00 0.80 H new ATOM 489 N LYS A 32 3.207 7.397 -33.648 1.00 0.53 N ATOM 490 CA LYS A 32 2.609 6.104 -33.948 1.00 0.55 C ATOM 491 C LYS A 32 2.640 5.782 -35.442 1.00 0.48 C ATOM 492 O LYS A 32 3.182 4.746 -35.842 1.00 0.52 O ATOM 493 CB LYS A 32 1.167 6.044 -33.433 1.00 0.67 C ATOM 494 CG LYS A 32 0.470 4.723 -33.736 1.00 0.97 C ATOM 495 CD LYS A 32 1.207 3.545 -33.116 1.00 1.09 C ATOM 496 CE LYS A 32 1.078 3.536 -31.602 1.00 1.51 C ATOM 497 NZ LYS A 32 -0.329 3.320 -31.175 1.00 2.03 N ATOM 0 H LYS A 32 2.544 8.116 -33.359 1.00 0.53 H new ATOM 0 HA LYS A 32 3.209 5.352 -33.436 1.00 0.55 H new ATOM 0 HB2 LYS A 32 1.167 6.207 -32.355 1.00 0.67 H new ATOM 0 HB3 LYS A 32 0.596 6.858 -33.879 1.00 0.67 H new ATOM 0 HG2 LYS A 32 -0.551 4.754 -33.356 1.00 0.97 H new ATOM 0 HG3 LYS A 32 0.405 4.585 -34.815 1.00 0.97 H new ATOM 0 HD2 LYS A 32 0.811 2.614 -33.521 1.00 1.09 H new ATOM 0 HD3 LYS A 32 2.261 3.589 -33.391 1.00 1.09 H new ATOM 0 HE2 LYS A 32 1.710 2.751 -31.187 1.00 1.51 H new ATOM 0 HE3 LYS A 32 1.440 4.482 -31.200 1.00 1.51 H new ATOM 0 HZ1 LYS A 32 -0.347 3.018 -30.180 1.00 2.03 H new ATOM 0 HZ2 LYS A 32 -0.863 4.207 -31.277 1.00 2.03 H new ATOM 0 HZ3 LYS A 32 -0.763 2.584 -31.768 1.00 2.03 H new ATOM 511 N LEU A 33 2.089 6.662 -36.269 1.00 0.44 N ATOM 512 CA LEU A 33 1.997 6.377 -37.698 1.00 0.44 C ATOM 513 C LEU A 33 3.374 6.375 -38.358 1.00 0.46 C ATOM 514 O LEU A 33 3.603 5.647 -39.325 1.00 0.51 O ATOM 515 CB LEU A 33 1.021 7.334 -38.411 1.00 0.47 C ATOM 516 CG LEU A 33 1.193 8.837 -38.146 1.00 0.48 C ATOM 517 CD1 LEU A 33 2.367 9.414 -38.923 1.00 0.57 C ATOM 518 CD2 LEU A 33 -0.090 9.574 -38.498 1.00 0.55 C ATOM 0 H LEU A 33 1.705 7.563 -35.984 1.00 0.44 H new ATOM 0 HA LEU A 33 1.588 5.372 -37.802 1.00 0.44 H new ATOM 0 HB2 LEU A 33 1.109 7.168 -39.485 1.00 0.47 H new ATOM 0 HB3 LEU A 33 0.006 7.055 -38.127 1.00 0.47 H new ATOM 0 HG LEU A 33 1.406 8.970 -37.085 1.00 0.48 H new ATOM 0 HD11 LEU A 33 2.456 10.479 -38.709 1.00 0.57 H new ATOM 0 HD12 LEU A 33 3.285 8.906 -38.626 1.00 0.57 H new ATOM 0 HD13 LEU A 33 2.202 9.271 -39.991 1.00 0.57 H new ATOM 0 HD21 LEU A 33 0.039 10.640 -38.308 1.00 0.55 H new ATOM 0 HD22 LEU A 33 -0.321 9.419 -39.552 1.00 0.55 H new ATOM 0 HD23 LEU A 33 -0.908 9.193 -37.887 1.00 0.55 H new ATOM 530 N SER A 34 4.300 7.155 -37.819 1.00 0.47 N ATOM 531 CA SER A 34 5.651 7.183 -38.352 1.00 0.53 C ATOM 532 C SER A 34 6.416 5.916 -37.991 1.00 0.54 C ATOM 533 O SER A 34 7.215 5.427 -38.786 1.00 0.59 O ATOM 534 CB SER A 34 6.396 8.414 -37.859 1.00 0.60 C ATOM 535 OG SER A 34 5.867 9.587 -38.452 1.00 1.29 O ATOM 0 H SER A 34 4.142 7.770 -37.021 1.00 0.47 H new ATOM 0 HA SER A 34 5.579 7.232 -39.438 1.00 0.53 H new ATOM 0 HB2 SER A 34 6.319 8.482 -36.774 1.00 0.60 H new ATOM 0 HB3 SER A 34 7.456 8.325 -38.099 1.00 0.60 H new ATOM 0 HG SER A 34 5.983 10.344 -37.840 1.00 1.29 H new ATOM 541 N SER A 35 6.173 5.381 -36.804 1.00 0.55 N ATOM 542 CA SER A 35 6.802 4.127 -36.406 1.00 0.62 C ATOM 543 C SER A 35 6.291 2.960 -37.256 1.00 0.59 C ATOM 544 O SER A 35 7.004 1.979 -37.466 1.00 0.65 O ATOM 545 CB SER A 35 6.551 3.849 -34.922 1.00 0.72 C ATOM 546 OG SER A 35 7.119 4.864 -34.111 1.00 0.78 O ATOM 0 H SER A 35 5.552 5.789 -36.105 1.00 0.55 H new ATOM 0 HA SER A 35 7.875 4.224 -36.570 1.00 0.62 H new ATOM 0 HB2 SER A 35 5.479 3.788 -34.736 1.00 0.72 H new ATOM 0 HB3 SER A 35 6.977 2.883 -34.652 1.00 0.72 H new ATOM 0 HG SER A 35 6.639 5.706 -34.256 1.00 0.78 H new ATOM 552 N ALA A 36 5.065 3.081 -37.760 1.00 0.54 N ATOM 553 CA ALA A 36 4.443 1.999 -38.515 1.00 0.57 C ATOM 554 C ALA A 36 4.689 2.121 -40.021 1.00 0.51 C ATOM 555 O ALA A 36 5.194 1.189 -40.649 1.00 0.52 O ATOM 556 CB ALA A 36 2.951 1.955 -38.224 1.00 0.64 C ATOM 0 H ALA A 36 4.486 3.914 -37.659 1.00 0.54 H new ATOM 0 HA ALA A 36 4.906 1.067 -38.192 1.00 0.57 H new ATOM 0 HB1 ALA A 36 2.493 1.145 -38.791 1.00 0.64 H new ATOM 0 HB2 ALA A 36 2.793 1.787 -37.159 1.00 0.64 H new ATOM 0 HB3 ALA A 36 2.496 2.902 -38.513 1.00 0.64 H new ATOM 562 N LEU A 37 4.337 3.266 -40.601 1.00 0.50 N ATOM 563 CA LEU A 37 4.475 3.465 -42.043 1.00 0.53 C ATOM 564 C LEU A 37 5.918 3.793 -42.405 1.00 0.52 C ATOM 565 O LEU A 37 6.363 3.533 -43.524 1.00 0.62 O ATOM 566 CB LEU A 37 3.546 4.582 -42.528 1.00 0.57 C ATOM 567 CG LEU A 37 2.054 4.343 -42.280 1.00 0.70 C ATOM 568 CD1 LEU A 37 1.241 5.553 -42.715 1.00 0.86 C ATOM 569 CD2 LEU A 37 1.584 3.094 -43.014 1.00 0.94 C ATOM 0 H LEU A 37 3.956 4.067 -40.098 1.00 0.50 H new ATOM 0 HA LEU A 37 4.192 2.537 -42.539 1.00 0.53 H new ATOM 0 HB2 LEU A 37 3.835 5.512 -42.038 1.00 0.57 H new ATOM 0 HB3 LEU A 37 3.702 4.724 -43.597 1.00 0.57 H new ATOM 0 HG LEU A 37 1.903 4.192 -41.211 1.00 0.70 H new ATOM 0 HD11 LEU A 37 0.183 5.366 -42.532 1.00 0.86 H new ATOM 0 HD12 LEU A 37 1.558 6.428 -42.147 1.00 0.86 H new ATOM 0 HD13 LEU A 37 1.398 5.734 -43.778 1.00 0.86 H new ATOM 0 HD21 LEU A 37 0.521 2.940 -42.826 1.00 0.94 H new ATOM 0 HD22 LEU A 37 1.749 3.217 -44.084 1.00 0.94 H new ATOM 0 HD23 LEU A 37 2.145 2.230 -42.657 1.00 0.94 H new ATOM 581 N LYS A 38 6.627 4.370 -41.442 1.00 0.47 N ATOM 582 CA LYS A 38 8.050 4.685 -41.574 1.00 0.52 C ATOM 583 C LYS A 38 8.339 5.633 -42.742 1.00 0.47 C ATOM 584 O LYS A 38 8.854 5.222 -43.787 1.00 0.54 O ATOM 585 CB LYS A 38 8.872 3.400 -41.701 1.00 0.70 C ATOM 586 CG LYS A 38 8.669 2.452 -40.530 1.00 1.32 C ATOM 587 CD LYS A 38 9.552 1.221 -40.638 1.00 1.93 C ATOM 588 CE LYS A 38 9.319 0.274 -39.472 1.00 2.67 C ATOM 589 NZ LYS A 38 9.485 0.955 -38.160 1.00 3.36 N ATOM 0 H LYS A 38 6.231 4.635 -40.540 1.00 0.47 H new ATOM 0 HA LYS A 38 8.347 5.209 -40.666 1.00 0.52 H new ATOM 0 HB2 LYS A 38 8.601 2.891 -42.626 1.00 0.70 H new ATOM 0 HB3 LYS A 38 9.929 3.656 -41.776 1.00 0.70 H new ATOM 0 HG2 LYS A 38 8.887 2.974 -39.598 1.00 1.32 H new ATOM 0 HG3 LYS A 38 7.624 2.146 -40.487 1.00 1.32 H new ATOM 0 HD2 LYS A 38 9.348 0.705 -41.576 1.00 1.93 H new ATOM 0 HD3 LYS A 38 10.599 1.522 -40.662 1.00 1.93 H new ATOM 0 HE2 LYS A 38 8.314 -0.144 -39.539 1.00 2.67 H new ATOM 0 HE3 LYS A 38 10.017 -0.561 -39.538 1.00 2.67 H new ATOM 0 HZ1 LYS A 38 9.656 0.245 -37.419 1.00 3.36 H new ATOM 0 HZ2 LYS A 38 10.294 1.607 -38.207 1.00 3.36 H new ATOM 0 HZ3 LYS A 38 8.622 1.490 -37.935 1.00 3.36 H new ATOM 603 N PRO A 39 7.977 6.918 -42.589 1.00 0.46 N ATOM 604 CA PRO A 39 8.330 7.956 -43.543 1.00 0.47 C ATOM 605 C PRO A 39 9.650 8.632 -43.177 1.00 0.51 C ATOM 606 O PRO A 39 10.146 8.482 -42.059 1.00 0.63 O ATOM 607 CB PRO A 39 7.166 8.935 -43.405 1.00 0.50 C ATOM 608 CG PRO A 39 6.734 8.822 -41.978 1.00 0.54 C ATOM 609 CD PRO A 39 7.166 7.458 -41.486 1.00 0.52 C ATOM 0 HA PRO A 39 8.475 7.577 -44.555 1.00 0.47 H new ATOM 0 HB2 PRO A 39 7.475 9.952 -43.645 1.00 0.50 H new ATOM 0 HB3 PRO A 39 6.353 8.680 -44.085 1.00 0.50 H new ATOM 0 HG2 PRO A 39 7.187 9.609 -41.376 1.00 0.54 H new ATOM 0 HG3 PRO A 39 5.653 8.937 -41.893 1.00 0.54 H new ATOM 0 HD2 PRO A 39 7.744 7.531 -40.565 1.00 0.52 H new ATOM 0 HD3 PRO A 39 6.308 6.821 -41.273 1.00 0.52 H new ATOM 617 N THR A 40 10.214 9.377 -44.112 1.00 0.52 N ATOM 618 CA THR A 40 11.450 10.097 -43.863 1.00 0.61 C ATOM 619 C THR A 40 11.149 11.527 -43.422 1.00 0.62 C ATOM 620 O THR A 40 11.877 12.110 -42.618 1.00 0.73 O ATOM 621 CB THR A 40 12.348 10.108 -45.116 1.00 0.67 C ATOM 622 OG1 THR A 40 11.597 10.551 -46.253 1.00 0.70 O ATOM 623 CG2 THR A 40 12.916 8.723 -45.390 1.00 0.71 C ATOM 0 H THR A 40 9.835 9.499 -45.051 1.00 0.52 H new ATOM 0 HA THR A 40 11.985 9.583 -43.065 1.00 0.61 H new ATOM 0 HB THR A 40 13.175 10.794 -44.935 1.00 0.67 H new ATOM 0 HG1 THR A 40 12.175 10.557 -47.045 1.00 0.70 H new ATOM 0 HG21 THR A 40 13.546 8.757 -46.279 1.00 0.71 H new ATOM 0 HG22 THR A 40 13.511 8.398 -44.536 1.00 0.71 H new ATOM 0 HG23 THR A 40 12.099 8.020 -45.551 1.00 0.71 H new ATOM 631 N PHE A 41 10.057 12.073 -43.941 1.00 0.54 N ATOM 632 CA PHE A 41 9.627 13.420 -43.600 1.00 0.55 C ATOM 633 C PHE A 41 8.135 13.423 -43.282 1.00 0.48 C ATOM 634 O PHE A 41 7.345 12.801 -43.993 1.00 0.45 O ATOM 635 CB PHE A 41 9.934 14.377 -44.758 1.00 0.57 C ATOM 636 CG PHE A 41 9.566 15.809 -44.488 1.00 0.62 C ATOM 637 CD1 PHE A 41 10.417 16.633 -43.770 1.00 0.69 C ATOM 638 CD2 PHE A 41 8.373 16.333 -44.960 1.00 0.62 C ATOM 639 CE1 PHE A 41 10.084 17.951 -43.526 1.00 0.76 C ATOM 640 CE2 PHE A 41 8.035 17.650 -44.718 1.00 0.70 C ATOM 641 CZ PHE A 41 8.892 18.460 -44.000 1.00 0.75 C ATOM 0 H PHE A 41 9.448 11.597 -44.606 1.00 0.54 H new ATOM 0 HA PHE A 41 10.171 13.759 -42.718 1.00 0.55 H new ATOM 0 HB2 PHE A 41 10.999 14.324 -44.986 1.00 0.57 H new ATOM 0 HB3 PHE A 41 9.401 14.038 -45.646 1.00 0.57 H new ATOM 0 HD1 PHE A 41 11.351 16.240 -43.397 1.00 0.69 H new ATOM 0 HD2 PHE A 41 7.700 15.704 -45.524 1.00 0.62 H new ATOM 0 HE1 PHE A 41 10.756 18.583 -42.965 1.00 0.76 H new ATOM 0 HE2 PHE A 41 7.101 18.046 -45.090 1.00 0.70 H new ATOM 0 HZ PHE A 41 8.630 19.490 -43.810 1.00 0.75 H new ATOM 651 N LEU A 42 7.762 14.090 -42.197 1.00 0.50 N ATOM 652 CA LEU A 42 6.367 14.172 -41.789 1.00 0.48 C ATOM 653 C LEU A 42 6.078 15.566 -41.230 1.00 0.54 C ATOM 654 O LEU A 42 6.614 15.942 -40.186 1.00 0.64 O ATOM 655 CB LEU A 42 6.068 13.094 -40.734 1.00 0.53 C ATOM 656 CG LEU A 42 4.657 12.487 -40.769 1.00 0.60 C ATOM 657 CD1 LEU A 42 3.592 13.540 -40.510 1.00 1.03 C ATOM 658 CD2 LEU A 42 4.411 11.797 -42.103 1.00 1.55 C ATOM 0 H LEU A 42 8.409 14.583 -41.582 1.00 0.50 H new ATOM 0 HA LEU A 42 5.724 14.000 -42.652 1.00 0.48 H new ATOM 0 HB2 LEU A 42 6.791 12.287 -40.853 1.00 0.53 H new ATOM 0 HB3 LEU A 42 6.231 13.526 -39.747 1.00 0.53 H new ATOM 0 HG LEU A 42 4.592 11.747 -39.972 1.00 0.60 H new ATOM 0 HD11 LEU A 42 2.606 13.076 -40.542 1.00 1.03 H new ATOM 0 HD12 LEU A 42 3.752 13.985 -39.528 1.00 1.03 H new ATOM 0 HD13 LEU A 42 3.653 14.315 -41.274 1.00 1.03 H new ATOM 0 HD21 LEU A 42 3.407 11.372 -42.113 1.00 1.55 H new ATOM 0 HD22 LEU A 42 4.506 12.523 -42.911 1.00 1.55 H new ATOM 0 HD23 LEU A 42 5.143 11.002 -42.242 1.00 1.55 H new ATOM 670 N GLU A 43 5.251 16.328 -41.927 1.00 0.57 N ATOM 671 CA GLU A 43 4.910 17.678 -41.491 1.00 0.69 C ATOM 672 C GLU A 43 3.445 17.733 -41.063 1.00 0.60 C ATOM 673 O GLU A 43 2.573 17.201 -41.753 1.00 0.53 O ATOM 674 CB GLU A 43 5.167 18.680 -42.619 1.00 0.82 C ATOM 675 CG GLU A 43 5.177 20.136 -42.171 1.00 1.00 C ATOM 676 CD GLU A 43 6.449 20.520 -41.435 1.00 1.62 C ATOM 677 OE1 GLU A 43 6.510 20.356 -40.198 1.00 2.19 O ATOM 678 OE2 GLU A 43 7.401 20.997 -42.094 1.00 2.23 O ATOM 0 H GLU A 43 4.803 16.038 -42.796 1.00 0.57 H new ATOM 0 HA GLU A 43 5.538 17.942 -40.640 1.00 0.69 H new ATOM 0 HB2 GLU A 43 6.125 18.448 -43.084 1.00 0.82 H new ATOM 0 HB3 GLU A 43 4.402 18.552 -43.385 1.00 0.82 H new ATOM 0 HG2 GLU A 43 5.059 20.780 -43.043 1.00 1.00 H new ATOM 0 HG3 GLU A 43 4.320 20.317 -41.523 1.00 1.00 H new ATOM 685 N LEU A 44 3.181 18.366 -39.928 1.00 0.67 N ATOM 686 CA LEU A 44 1.823 18.457 -39.399 1.00 0.65 C ATOM 687 C LEU A 44 1.303 19.885 -39.478 1.00 0.64 C ATOM 688 O LEU A 44 1.930 20.812 -38.969 1.00 0.77 O ATOM 689 CB LEU A 44 1.749 17.982 -37.939 1.00 0.82 C ATOM 690 CG LEU A 44 1.861 16.470 -37.707 1.00 0.97 C ATOM 691 CD1 LEU A 44 0.869 15.716 -38.578 1.00 1.27 C ATOM 692 CD2 LEU A 44 3.279 15.987 -37.956 1.00 1.72 C ATOM 0 H LEU A 44 3.888 18.825 -39.354 1.00 0.67 H new ATOM 0 HA LEU A 44 1.202 17.806 -40.014 1.00 0.65 H new ATOM 0 HB2 LEU A 44 2.545 18.473 -37.379 1.00 0.82 H new ATOM 0 HB3 LEU A 44 0.804 18.323 -37.516 1.00 0.82 H new ATOM 0 HG LEU A 44 1.616 16.268 -36.664 1.00 0.97 H new ATOM 0 HD11 LEU A 44 0.966 14.646 -38.397 1.00 1.27 H new ATOM 0 HD12 LEU A 44 -0.145 16.035 -38.335 1.00 1.27 H new ATOM 0 HD13 LEU A 44 1.073 15.926 -39.628 1.00 1.27 H new ATOM 0 HD21 LEU A 44 3.332 14.912 -37.785 1.00 1.72 H new ATOM 0 HD22 LEU A 44 3.562 16.205 -38.986 1.00 1.72 H new ATOM 0 HD23 LEU A 44 3.962 16.497 -37.276 1.00 1.72 H new ATOM 704 N VAL A 45 0.157 20.052 -40.120 1.00 0.57 N ATOM 705 CA VAL A 45 -0.503 21.348 -40.190 1.00 0.63 C ATOM 706 C VAL A 45 -1.954 21.211 -39.739 1.00 0.60 C ATOM 707 O VAL A 45 -2.641 20.272 -40.142 1.00 0.56 O ATOM 708 CB VAL A 45 -0.465 21.925 -41.627 1.00 0.73 C ATOM 709 CG1 VAL A 45 -1.096 23.309 -41.678 1.00 1.08 C ATOM 710 CG2 VAL A 45 0.962 21.970 -42.157 1.00 0.90 C ATOM 0 H VAL A 45 -0.338 19.302 -40.603 1.00 0.57 H new ATOM 0 HA VAL A 45 0.031 22.033 -39.531 1.00 0.63 H new ATOM 0 HB VAL A 45 -1.048 21.262 -42.266 1.00 0.73 H new ATOM 0 HG11 VAL A 45 -1.056 23.690 -42.698 1.00 1.08 H new ATOM 0 HG12 VAL A 45 -2.135 23.247 -41.355 1.00 1.08 H new ATOM 0 HG13 VAL A 45 -0.550 23.982 -41.017 1.00 1.08 H new ATOM 0 HG21 VAL A 45 0.962 22.379 -43.167 1.00 0.90 H new ATOM 0 HG22 VAL A 45 1.571 22.602 -41.510 1.00 0.90 H new ATOM 0 HG23 VAL A 45 1.376 20.962 -42.174 1.00 0.90 H new ATOM 720 N ASP A 46 -2.413 22.121 -38.885 1.00 0.76 N ATOM 721 CA ASP A 46 -3.814 22.126 -38.470 1.00 0.83 C ATOM 722 C ASP A 46 -4.688 22.666 -39.586 1.00 0.80 C ATOM 723 O ASP A 46 -4.371 23.683 -40.201 1.00 0.99 O ATOM 724 CB ASP A 46 -4.029 22.950 -37.196 1.00 1.16 C ATOM 725 CG ASP A 46 -5.499 23.271 -36.960 1.00 1.38 C ATOM 726 OD1 ASP A 46 -6.328 22.332 -36.902 1.00 1.83 O ATOM 727 OD2 ASP A 46 -5.839 24.472 -36.871 1.00 1.57 O ATOM 0 H ASP A 46 -1.843 22.858 -38.470 1.00 0.76 H new ATOM 0 HA ASP A 46 -4.094 21.096 -38.252 1.00 0.83 H new ATOM 0 HB2 ASP A 46 -3.637 22.401 -36.340 1.00 1.16 H new ATOM 0 HB3 ASP A 46 -3.463 23.879 -37.266 1.00 1.16 H new ATOM 732 N LYS A 47 -5.781 21.980 -39.849 1.00 0.81 N ATOM 733 CA LYS A 47 -6.677 22.370 -40.918 1.00 1.03 C ATOM 734 C LYS A 47 -7.788 23.266 -40.378 1.00 1.12 C ATOM 735 O LYS A 47 -8.539 23.870 -41.145 1.00 1.66 O ATOM 736 CB LYS A 47 -7.256 21.124 -41.582 1.00 1.36 C ATOM 737 CG LYS A 47 -7.528 21.296 -43.063 1.00 1.85 C ATOM 738 CD LYS A 47 -7.715 19.953 -43.740 1.00 2.14 C ATOM 739 CE LYS A 47 -7.695 20.087 -45.250 1.00 2.34 C ATOM 740 NZ LYS A 47 -7.624 18.761 -45.912 1.00 2.76 N ATOM 0 H LYS A 47 -6.071 21.148 -39.336 1.00 0.81 H new ATOM 0 HA LYS A 47 -6.121 22.937 -41.665 1.00 1.03 H new ATOM 0 HB2 LYS A 47 -6.564 20.293 -41.442 1.00 1.36 H new ATOM 0 HB3 LYS A 47 -8.185 20.853 -41.080 1.00 1.36 H new ATOM 0 HG2 LYS A 47 -8.420 21.906 -43.204 1.00 1.85 H new ATOM 0 HG3 LYS A 47 -6.700 21.830 -43.529 1.00 1.85 H new ATOM 0 HD2 LYS A 47 -6.926 19.271 -43.423 1.00 2.14 H new ATOM 0 HD3 LYS A 47 -8.661 19.514 -43.425 1.00 2.14 H new ATOM 0 HE2 LYS A 47 -8.590 20.613 -45.582 1.00 2.34 H new ATOM 0 HE3 LYS A 47 -6.840 20.692 -45.552 1.00 2.34 H new ATOM 0 HZ1 LYS A 47 -7.358 18.885 -46.910 1.00 2.76 H new ATOM 0 HZ2 LYS A 47 -6.912 18.172 -45.435 1.00 2.76 H new ATOM 0 HZ3 LYS A 47 -8.552 18.295 -45.856 1.00 2.76 H new ATOM 815 N SER A 54 -7.851 19.233 -36.105 1.00 1.25 N ATOM 816 CA SER A 54 -7.735 18.548 -37.378 1.00 1.00 C ATOM 817 C SER A 54 -6.312 18.638 -37.902 1.00 0.82 C ATOM 818 O SER A 54 -5.723 19.717 -37.924 1.00 0.89 O ATOM 819 CB SER A 54 -8.700 19.177 -38.377 1.00 1.14 C ATOM 820 OG SER A 54 -8.541 20.585 -38.397 1.00 1.71 O ATOM 0 HA SER A 54 -7.985 17.496 -37.242 1.00 1.00 H new ATOM 0 HB2 SER A 54 -8.520 18.770 -39.372 1.00 1.14 H new ATOM 0 HB3 SER A 54 -9.726 18.924 -38.110 1.00 1.14 H new ATOM 0 HG SER A 54 -8.127 20.879 -37.559 1.00 1.71 H new ATOM 826 N PHE A 55 -5.759 17.519 -38.331 1.00 0.67 N ATOM 827 CA PHE A 55 -4.392 17.498 -38.811 1.00 0.60 C ATOM 828 C PHE A 55 -4.336 17.063 -40.266 1.00 0.52 C ATOM 829 O PHE A 55 -4.968 16.078 -40.652 1.00 0.50 O ATOM 830 CB PHE A 55 -3.531 16.562 -37.959 1.00 0.67 C ATOM 831 CG PHE A 55 -3.540 16.890 -36.493 1.00 0.81 C ATOM 832 CD1 PHE A 55 -2.831 17.978 -36.008 1.00 0.86 C ATOM 833 CD2 PHE A 55 -4.256 16.108 -35.601 1.00 0.99 C ATOM 834 CE1 PHE A 55 -2.837 18.278 -34.660 1.00 1.03 C ATOM 835 CE2 PHE A 55 -4.265 16.404 -34.253 1.00 1.15 C ATOM 836 CZ PHE A 55 -3.555 17.490 -33.781 1.00 1.15 C ATOM 0 H PHE A 55 -6.234 16.617 -38.357 1.00 0.67 H new ATOM 0 HA PHE A 55 -3.997 18.511 -38.731 1.00 0.60 H new ATOM 0 HB2 PHE A 55 -3.882 15.539 -38.094 1.00 0.67 H new ATOM 0 HB3 PHE A 55 -2.504 16.598 -38.323 1.00 0.67 H new ATOM 0 HD1 PHE A 55 -2.268 18.597 -36.691 1.00 0.86 H new ATOM 0 HD2 PHE A 55 -4.813 15.257 -35.965 1.00 0.99 H new ATOM 0 HE1 PHE A 55 -2.281 19.128 -34.293 1.00 1.03 H new ATOM 0 HE2 PHE A 55 -4.827 15.787 -33.568 1.00 1.15 H new ATOM 0 HZ PHE A 55 -3.561 17.723 -32.726 1.00 1.15 H new ATOM 846 N ASP A 56 -3.594 17.807 -41.064 1.00 0.51 N ATOM 847 CA ASP A 56 -3.305 17.420 -42.435 1.00 0.52 C ATOM 848 C ASP A 56 -1.815 17.122 -42.529 1.00 0.50 C ATOM 849 O ASP A 56 -0.985 18.017 -42.349 1.00 0.55 O ATOM 850 CB ASP A 56 -3.702 18.536 -43.411 1.00 0.58 C ATOM 851 CG ASP A 56 -3.978 18.026 -44.816 1.00 0.64 C ATOM 852 OD1 ASP A 56 -3.021 17.691 -45.542 1.00 1.23 O ATOM 853 OD2 ASP A 56 -5.167 17.963 -45.208 1.00 1.35 O ATOM 0 H ASP A 56 -3.175 18.694 -40.783 1.00 0.51 H new ATOM 0 HA ASP A 56 -3.882 16.536 -42.707 1.00 0.52 H new ATOM 0 HB2 ASP A 56 -4.590 19.042 -43.033 1.00 0.58 H new ATOM 0 HB3 ASP A 56 -2.904 19.278 -43.450 1.00 0.58 H new ATOM 858 N ALA A 57 -1.475 15.866 -42.761 1.00 0.48 N ATOM 859 CA ALA A 57 -0.093 15.425 -42.657 1.00 0.48 C ATOM 860 C ALA A 57 0.538 15.184 -44.018 1.00 0.44 C ATOM 861 O ALA A 57 0.100 14.324 -44.779 1.00 0.46 O ATOM 862 CB ALA A 57 -0.011 14.162 -41.816 1.00 0.51 C ATOM 0 H ALA A 57 -2.135 15.134 -43.022 1.00 0.48 H new ATOM 0 HA ALA A 57 0.468 16.225 -42.174 1.00 0.48 H new ATOM 0 HB1 ALA A 57 1.028 13.840 -41.744 1.00 0.51 H new ATOM 0 HB2 ALA A 57 -0.398 14.364 -40.817 1.00 0.51 H new ATOM 0 HB3 ALA A 57 -0.604 13.375 -42.283 1.00 0.51 H new ATOM 868 N VAL A 58 1.575 15.949 -44.312 1.00 0.42 N ATOM 869 CA VAL A 58 2.344 15.762 -45.529 1.00 0.41 C ATOM 870 C VAL A 58 3.384 14.668 -45.315 1.00 0.39 C ATOM 871 O VAL A 58 4.320 14.835 -44.529 1.00 0.41 O ATOM 872 CB VAL A 58 3.049 17.067 -45.962 1.00 0.48 C ATOM 873 CG1 VAL A 58 3.825 16.864 -47.255 1.00 0.51 C ATOM 874 CG2 VAL A 58 2.039 18.196 -46.115 1.00 0.55 C ATOM 0 H VAL A 58 1.905 16.711 -43.719 1.00 0.42 H new ATOM 0 HA VAL A 58 1.654 15.472 -46.321 1.00 0.41 H new ATOM 0 HB VAL A 58 3.759 17.342 -45.182 1.00 0.48 H new ATOM 0 HG11 VAL A 58 4.312 17.797 -47.538 1.00 0.51 H new ATOM 0 HG12 VAL A 58 4.580 16.091 -47.109 1.00 0.51 H new ATOM 0 HG13 VAL A 58 3.140 16.558 -48.046 1.00 0.51 H new ATOM 0 HG21 VAL A 58 2.555 19.107 -46.420 1.00 0.55 H new ATOM 0 HG22 VAL A 58 1.302 17.925 -46.871 1.00 0.55 H new ATOM 0 HG23 VAL A 58 1.536 18.366 -45.163 1.00 0.55 H new ATOM 884 N ILE A 59 3.204 13.546 -45.998 1.00 0.38 N ATOM 885 CA ILE A 59 4.076 12.400 -45.818 1.00 0.40 C ATOM 886 C ILE A 59 5.099 12.328 -46.940 1.00 0.44 C ATOM 887 O ILE A 59 4.793 12.627 -48.095 1.00 0.65 O ATOM 888 CB ILE A 59 3.270 11.069 -45.739 1.00 0.49 C ATOM 889 CG1 ILE A 59 2.928 10.505 -47.124 1.00 1.18 C ATOM 890 CG2 ILE A 59 1.986 11.287 -44.961 1.00 0.77 C ATOM 891 CD1 ILE A 59 3.886 9.435 -47.610 1.00 0.80 C ATOM 0 H ILE A 59 2.460 13.408 -46.682 1.00 0.38 H new ATOM 0 HA ILE A 59 4.596 12.531 -44.869 1.00 0.40 H new ATOM 0 HB ILE A 59 3.906 10.343 -45.232 1.00 0.49 H new ATOM 0 HG12 ILE A 59 1.920 10.090 -47.097 1.00 1.18 H new ATOM 0 HG13 ILE A 59 2.917 11.322 -47.845 1.00 1.18 H new ATOM 0 HG21 ILE A 59 1.428 10.352 -44.910 1.00 0.77 H new ATOM 0 HG22 ILE A 59 2.225 11.622 -43.952 1.00 0.77 H new ATOM 0 HG23 ILE A 59 1.381 12.043 -45.461 1.00 0.77 H new ATOM 0 HD11 ILE A 59 3.575 9.088 -48.596 1.00 0.80 H new ATOM 0 HD12 ILE A 59 4.893 9.849 -47.672 1.00 0.80 H new ATOM 0 HD13 ILE A 59 3.880 8.597 -46.912 1.00 0.80 H new ATOM 903 N VAL A 60 6.317 11.980 -46.584 1.00 0.39 N ATOM 904 CA VAL A 60 7.356 11.690 -47.553 1.00 0.42 C ATOM 905 C VAL A 60 7.966 10.337 -47.229 1.00 0.40 C ATOM 906 O VAL A 60 8.669 10.190 -46.226 1.00 0.44 O ATOM 907 CB VAL A 60 8.452 12.780 -47.554 1.00 0.51 C ATOM 908 CG1 VAL A 60 9.554 12.439 -48.542 1.00 0.58 C ATOM 909 CG2 VAL A 60 7.857 14.143 -47.871 1.00 0.58 C ATOM 0 H VAL A 60 6.617 11.890 -45.613 1.00 0.39 H new ATOM 0 HA VAL A 60 6.911 11.674 -48.548 1.00 0.42 H new ATOM 0 HB VAL A 60 8.888 12.819 -46.556 1.00 0.51 H new ATOM 0 HG11 VAL A 60 10.313 13.221 -48.524 1.00 0.58 H new ATOM 0 HG12 VAL A 60 10.007 11.487 -48.267 1.00 0.58 H new ATOM 0 HG13 VAL A 60 9.133 12.364 -49.545 1.00 0.58 H new ATOM 0 HG21 VAL A 60 8.646 14.895 -47.866 1.00 0.58 H new ATOM 0 HG22 VAL A 60 7.388 14.115 -48.855 1.00 0.58 H new ATOM 0 HG23 VAL A 60 7.109 14.397 -47.120 1.00 0.58 H new ATOM 919 N SER A 61 7.666 9.332 -48.043 1.00 0.39 N ATOM 920 CA SER A 61 8.101 7.975 -47.747 1.00 0.42 C ATOM 921 C SER A 61 8.192 7.118 -49.002 1.00 0.42 C ATOM 922 O SER A 61 7.514 7.375 -49.998 1.00 0.43 O ATOM 923 CB SER A 61 7.137 7.326 -46.745 1.00 0.45 C ATOM 924 OG SER A 61 7.508 5.986 -46.466 1.00 0.84 O ATOM 0 H SER A 61 7.129 9.430 -48.904 1.00 0.39 H new ATOM 0 HA SER A 61 9.100 8.037 -47.315 1.00 0.42 H new ATOM 0 HB2 SER A 61 7.128 7.903 -45.820 1.00 0.45 H new ATOM 0 HB3 SER A 61 6.123 7.349 -47.145 1.00 0.45 H new ATOM 0 HG SER A 61 7.770 5.908 -45.525 1.00 0.84 H new ATOM 930 N ASN A 62 9.038 6.089 -48.936 1.00 0.51 N ATOM 931 CA ASN A 62 9.150 5.097 -50.000 1.00 0.57 C ATOM 932 C ASN A 62 7.868 4.277 -50.097 1.00 0.56 C ATOM 933 O ASN A 62 7.590 3.658 -51.120 1.00 0.59 O ATOM 934 CB ASN A 62 10.345 4.170 -49.746 1.00 0.75 C ATOM 935 CG ASN A 62 11.639 4.688 -50.349 1.00 0.86 C ATOM 936 OD1 ASN A 62 11.732 5.996 -50.533 1.00 1.67 O flip ATOM 937 ND2 ASN A 62 12.547 3.913 -50.649 1.00 0.76 N flip ATOM 0 H ASN A 62 9.661 5.922 -48.146 1.00 0.51 H new ATOM 0 HA ASN A 62 9.307 5.621 -50.943 1.00 0.57 H new ATOM 0 HB2 ASN A 62 10.477 4.043 -48.671 1.00 0.75 H new ATOM 0 HB3 ASN A 62 10.127 3.185 -50.159 1.00 0.75 H new ATOM 0 HD21 ASN A 62 12.436 2.911 -50.491 1.00 0.76 H new ATOM 0 HD22 ASN A 62 13.411 4.272 -51.055 1.00 0.76 H new ATOM 944 N ASN A 63 7.089 4.299 -49.020 1.00 0.57 N ATOM 945 CA ASN A 63 5.827 3.561 -48.947 1.00 0.66 C ATOM 946 C ASN A 63 4.875 3.988 -50.068 1.00 0.67 C ATOM 947 O ASN A 63 4.071 3.196 -50.556 1.00 0.86 O ATOM 948 CB ASN A 63 5.174 3.794 -47.580 1.00 0.73 C ATOM 949 CG ASN A 63 3.997 2.874 -47.312 1.00 1.03 C ATOM 950 OD1 ASN A 63 4.167 1.767 -46.805 1.00 1.81 O ATOM 951 ND2 ASN A 63 2.793 3.331 -47.620 1.00 1.00 N ATOM 0 H ASN A 63 7.311 4.826 -48.175 1.00 0.57 H new ATOM 0 HA ASN A 63 6.038 2.499 -49.072 1.00 0.66 H new ATOM 0 HB2 ASN A 63 5.922 3.653 -46.799 1.00 0.73 H new ATOM 0 HB3 ASN A 63 4.839 4.829 -47.517 1.00 0.73 H new ATOM 0 HD21 ASN A 63 1.968 2.759 -47.437 1.00 1.00 H new ATOM 0 HD22 ASN A 63 2.690 4.255 -48.040 1.00 1.00 H new ATOM 958 N PHE A 64 4.983 5.244 -50.483 1.00 0.60 N ATOM 959 CA PHE A 64 4.140 5.769 -51.549 1.00 0.67 C ATOM 960 C PHE A 64 4.851 5.666 -52.900 1.00 0.60 C ATOM 961 O PHE A 64 4.239 5.828 -53.957 1.00 0.65 O ATOM 962 CB PHE A 64 3.749 7.224 -51.253 1.00 0.80 C ATOM 963 CG PHE A 64 2.875 7.842 -52.308 1.00 1.48 C ATOM 964 CD1 PHE A 64 1.621 7.319 -52.579 1.00 1.84 C ATOM 965 CD2 PHE A 64 3.314 8.934 -53.038 1.00 2.11 C ATOM 966 CE1 PHE A 64 0.820 7.876 -53.558 1.00 2.66 C ATOM 967 CE2 PHE A 64 2.518 9.493 -54.019 1.00 2.95 C ATOM 968 CZ PHE A 64 1.270 8.964 -54.278 1.00 3.19 C ATOM 0 H PHE A 64 5.645 5.917 -50.098 1.00 0.60 H new ATOM 0 HA PHE A 64 3.231 5.170 -51.597 1.00 0.67 H new ATOM 0 HB2 PHE A 64 3.230 7.264 -50.295 1.00 0.80 H new ATOM 0 HB3 PHE A 64 4.655 7.821 -51.150 1.00 0.80 H new ATOM 0 HD1 PHE A 64 1.265 6.467 -52.019 1.00 1.84 H new ATOM 0 HD2 PHE A 64 4.289 9.353 -52.838 1.00 2.11 H new ATOM 0 HE1 PHE A 64 -0.156 7.461 -53.759 1.00 2.66 H new ATOM 0 HE2 PHE A 64 2.872 10.343 -54.583 1.00 2.95 H new ATOM 0 HZ PHE A 64 0.646 9.401 -55.043 1.00 3.19 H new ATOM 978 N GLU A 65 6.139 5.356 -52.866 1.00 0.58 N ATOM 979 CA GLU A 65 6.939 5.289 -54.046 1.00 0.61 C ATOM 980 C GLU A 65 6.908 3.852 -54.578 1.00 0.65 C ATOM 981 O GLU A 65 7.219 3.581 -55.736 1.00 0.75 O ATOM 982 CB GLU A 65 8.347 5.759 -53.671 1.00 0.71 C ATOM 983 CG GLU A 65 9.425 5.078 -54.445 1.00 0.87 C ATOM 984 CD GLU A 65 9.614 5.655 -55.839 1.00 1.55 C ATOM 985 OE1 GLU A 65 8.620 5.780 -56.592 1.00 2.14 O ATOM 986 OE2 GLU A 65 10.759 5.995 -56.191 1.00 2.11 O ATOM 0 H GLU A 65 6.646 5.145 -52.007 1.00 0.58 H new ATOM 0 HA GLU A 65 6.566 5.931 -54.844 1.00 0.61 H new ATOM 0 HB2 GLU A 65 8.418 6.835 -53.833 1.00 0.71 H new ATOM 0 HB3 GLU A 65 8.509 5.585 -52.607 1.00 0.71 H new ATOM 0 HG2 GLU A 65 10.363 5.156 -53.896 1.00 0.87 H new ATOM 0 HG3 GLU A 65 9.191 4.017 -54.526 1.00 0.87 H new ATOM 993 N ASP A 66 6.473 2.935 -53.718 1.00 0.69 N ATOM 994 CA ASP A 66 6.282 1.537 -54.101 1.00 0.84 C ATOM 995 C ASP A 66 5.026 1.402 -54.965 1.00 0.80 C ATOM 996 O ASP A 66 4.655 0.309 -55.397 1.00 0.93 O ATOM 997 CB ASP A 66 6.169 0.662 -52.849 1.00 1.00 C ATOM 998 CG ASP A 66 6.308 -0.817 -53.150 1.00 1.40 C ATOM 999 OD1 ASP A 66 7.428 -1.255 -53.487 1.00 1.94 O ATOM 1000 OD2 ASP A 66 5.309 -1.558 -53.026 1.00 2.03 O ATOM 0 H ASP A 66 6.244 3.136 -52.744 1.00 0.69 H new ATOM 0 HA ASP A 66 7.142 1.203 -54.681 1.00 0.84 H new ATOM 0 HB2 ASP A 66 6.938 0.956 -52.135 1.00 1.00 H new ATOM 0 HB3 ASP A 66 5.206 0.842 -52.372 1.00 1.00 H new ATOM 1005 N LYS A 67 4.383 2.547 -55.202 1.00 0.78 N ATOM 1006 CA LYS A 67 3.219 2.657 -56.080 1.00 0.88 C ATOM 1007 C LYS A 67 2.037 1.877 -55.515 1.00 0.78 C ATOM 1008 O LYS A 67 1.267 1.267 -56.257 1.00 0.86 O ATOM 1009 CB LYS A 67 3.546 2.179 -57.504 1.00 1.17 C ATOM 1010 CG LYS A 67 4.803 2.802 -58.106 1.00 1.67 C ATOM 1011 CD LYS A 67 4.846 4.313 -57.918 1.00 2.00 C ATOM 1012 CE LYS A 67 6.044 4.924 -58.630 1.00 2.46 C ATOM 1013 NZ LYS A 67 6.379 6.276 -58.106 1.00 3.31 N ATOM 0 H LYS A 67 4.661 3.435 -54.784 1.00 0.78 H new ATOM 0 HA LYS A 67 2.945 3.711 -56.132 1.00 0.88 H new ATOM 0 HB2 LYS A 67 3.662 1.095 -57.493 1.00 1.17 H new ATOM 0 HB3 LYS A 67 2.699 2.402 -58.152 1.00 1.17 H new ATOM 0 HG2 LYS A 67 5.684 2.355 -57.645 1.00 1.67 H new ATOM 0 HG3 LYS A 67 4.848 2.569 -59.170 1.00 1.67 H new ATOM 0 HD2 LYS A 67 3.927 4.756 -58.302 1.00 2.00 H new ATOM 0 HD3 LYS A 67 4.893 4.548 -56.855 1.00 2.00 H new ATOM 0 HE2 LYS A 67 6.907 4.268 -58.515 1.00 2.46 H new ATOM 0 HE3 LYS A 67 5.835 4.991 -59.698 1.00 2.46 H new ATOM 0 HZ1 LYS A 67 6.625 6.904 -58.898 1.00 3.31 H new ATOM 0 HZ2 LYS A 67 5.559 6.664 -57.598 1.00 3.31 H new ATOM 0 HZ3 LYS A 67 7.188 6.206 -57.456 1.00 3.31 H new ATOM 1027 N LYS A 68 1.891 1.914 -54.200 1.00 0.83 N ATOM 1028 CA LYS A 68 0.778 1.253 -53.539 1.00 0.90 C ATOM 1029 C LYS A 68 -0.361 2.228 -53.274 1.00 0.82 C ATOM 1030 O LYS A 68 -0.386 2.907 -52.247 1.00 0.87 O ATOM 1031 CB LYS A 68 1.226 0.622 -52.224 1.00 1.16 C ATOM 1032 CG LYS A 68 2.032 -0.652 -52.393 1.00 1.35 C ATOM 1033 CD LYS A 68 1.219 -1.719 -53.105 1.00 1.37 C ATOM 1034 CE LYS A 68 1.883 -3.082 -53.021 1.00 1.55 C ATOM 1035 NZ LYS A 68 3.233 -3.094 -53.646 1.00 1.99 N ATOM 0 H LYS A 68 2.531 2.396 -53.569 1.00 0.83 H new ATOM 0 HA LYS A 68 0.420 0.470 -54.207 1.00 0.90 H new ATOM 0 HB2 LYS A 68 1.823 1.347 -51.670 1.00 1.16 H new ATOM 0 HB3 LYS A 68 0.346 0.405 -51.619 1.00 1.16 H new ATOM 0 HG2 LYS A 68 2.938 -0.441 -52.961 1.00 1.35 H new ATOM 0 HG3 LYS A 68 2.346 -1.020 -51.416 1.00 1.35 H new ATOM 0 HD2 LYS A 68 0.223 -1.772 -52.665 1.00 1.37 H new ATOM 0 HD3 LYS A 68 1.091 -1.441 -54.151 1.00 1.37 H new ATOM 0 HE2 LYS A 68 1.967 -3.379 -51.975 1.00 1.55 H new ATOM 0 HE3 LYS A 68 1.251 -3.822 -53.513 1.00 1.55 H new ATOM 0 HZ1 LYS A 68 3.581 -4.072 -53.701 1.00 1.99 H new ATOM 0 HZ2 LYS A 68 3.176 -2.693 -54.604 1.00 1.99 H new ATOM 0 HZ3 LYS A 68 3.887 -2.525 -53.071 1.00 1.99 H new ATOM 1049 N LEU A 69 -1.294 2.308 -54.212 1.00 0.84 N ATOM 1050 CA LEU A 69 -2.459 3.160 -54.052 1.00 0.91 C ATOM 1051 C LEU A 69 -3.414 2.530 -53.042 1.00 0.85 C ATOM 1052 O LEU A 69 -3.755 3.137 -52.026 1.00 0.83 O ATOM 1053 CB LEU A 69 -3.148 3.357 -55.412 1.00 1.16 C ATOM 1054 CG LEU A 69 -4.138 4.528 -55.520 1.00 1.63 C ATOM 1055 CD1 LEU A 69 -4.467 4.795 -56.979 1.00 1.97 C ATOM 1056 CD2 LEU A 69 -5.421 4.252 -54.745 1.00 2.33 C ATOM 0 H LEU A 69 -1.265 1.792 -55.091 1.00 0.84 H new ATOM 0 HA LEU A 69 -2.154 4.138 -53.678 1.00 0.91 H new ATOM 0 HB2 LEU A 69 -2.375 3.494 -56.169 1.00 1.16 H new ATOM 0 HB3 LEU A 69 -3.679 2.438 -55.661 1.00 1.16 H new ATOM 0 HG LEU A 69 -3.663 5.407 -55.083 1.00 1.63 H new ATOM 0 HD11 LEU A 69 -5.169 5.626 -57.047 1.00 1.97 H new ATOM 0 HD12 LEU A 69 -3.553 5.046 -57.518 1.00 1.97 H new ATOM 0 HD13 LEU A 69 -4.915 3.904 -57.420 1.00 1.97 H new ATOM 0 HD21 LEU A 69 -6.096 5.102 -54.845 1.00 2.33 H new ATOM 0 HD22 LEU A 69 -5.901 3.358 -55.143 1.00 2.33 H new ATOM 0 HD23 LEU A 69 -5.184 4.098 -53.692 1.00 2.33 H new ATOM 1068 N LEU A 70 -3.834 1.304 -53.324 1.00 0.89 N ATOM 1069 CA LEU A 70 -4.792 0.614 -52.469 1.00 0.91 C ATOM 1070 C LEU A 70 -4.181 0.266 -51.113 1.00 0.79 C ATOM 1071 O LEU A 70 -4.870 0.264 -50.090 1.00 0.80 O ATOM 1072 CB LEU A 70 -5.393 -0.636 -53.172 1.00 1.06 C ATOM 1073 CG LEU A 70 -4.487 -1.867 -53.450 1.00 1.09 C ATOM 1074 CD1 LEU A 70 -3.162 -1.487 -54.097 1.00 1.03 C ATOM 1075 CD2 LEU A 70 -4.263 -2.691 -52.188 1.00 1.07 C ATOM 0 H LEU A 70 -3.528 0.768 -54.136 1.00 0.89 H new ATOM 0 HA LEU A 70 -5.617 1.301 -52.283 1.00 0.91 H new ATOM 0 HB2 LEU A 70 -6.233 -0.978 -52.567 1.00 1.06 H new ATOM 0 HB3 LEU A 70 -5.801 -0.308 -54.128 1.00 1.06 H new ATOM 0 HG LEU A 70 -5.023 -2.486 -54.169 1.00 1.09 H new ATOM 0 HD11 LEU A 70 -2.570 -2.386 -54.268 1.00 1.03 H new ATOM 0 HD12 LEU A 70 -3.351 -0.990 -55.049 1.00 1.03 H new ATOM 0 HD13 LEU A 70 -2.615 -0.813 -53.438 1.00 1.03 H new ATOM 0 HD21 LEU A 70 -3.625 -3.544 -52.419 1.00 1.07 H new ATOM 0 HD22 LEU A 70 -3.782 -2.073 -51.430 1.00 1.07 H new ATOM 0 HD23 LEU A 70 -5.222 -3.047 -51.811 1.00 1.07 H new ATOM 1087 N ASP A 71 -2.880 -0.005 -51.104 1.00 0.72 N ATOM 1088 CA ASP A 71 -2.219 -0.492 -49.900 1.00 0.70 C ATOM 1089 C ASP A 71 -2.040 0.619 -48.876 1.00 0.63 C ATOM 1090 O ASP A 71 -2.218 0.398 -47.681 1.00 0.63 O ATOM 1091 CB ASP A 71 -0.877 -1.141 -50.231 1.00 0.77 C ATOM 1092 CG ASP A 71 -0.324 -1.936 -49.063 1.00 1.25 C ATOM 1093 OD1 ASP A 71 -0.941 -2.962 -48.698 1.00 1.58 O ATOM 1094 OD2 ASP A 71 0.730 -1.557 -48.523 1.00 2.08 O ATOM 0 H ASP A 71 -2.266 0.104 -51.911 1.00 0.72 H new ATOM 0 HA ASP A 71 -2.865 -1.252 -49.460 1.00 0.70 H new ATOM 0 HB2 ASP A 71 -0.995 -1.798 -51.093 1.00 0.77 H new ATOM 0 HB3 ASP A 71 -0.162 -0.369 -50.515 1.00 0.77 H new ATOM 1099 N ARG A 72 -1.719 1.823 -49.336 1.00 0.67 N ATOM 1100 CA ARG A 72 -1.586 2.950 -48.423 1.00 0.74 C ATOM 1101 C ARG A 72 -2.925 3.228 -47.744 1.00 0.67 C ATOM 1102 O ARG A 72 -2.972 3.597 -46.576 1.00 0.68 O ATOM 1103 CB ARG A 72 -1.084 4.214 -49.140 1.00 0.92 C ATOM 1104 CG ARG A 72 -2.031 4.740 -50.205 1.00 1.31 C ATOM 1105 CD ARG A 72 -1.617 6.113 -50.711 1.00 1.53 C ATOM 1106 NE ARG A 72 -2.483 6.569 -51.797 1.00 1.92 N ATOM 1107 CZ ARG A 72 -3.583 7.303 -51.625 1.00 2.22 C ATOM 1108 NH1 ARG A 72 -3.922 7.738 -50.415 1.00 2.39 N ATOM 1109 NH2 ARG A 72 -4.332 7.614 -52.674 1.00 2.93 N ATOM 0 H ARG A 72 -1.549 2.041 -50.318 1.00 0.67 H new ATOM 0 HA ARG A 72 -0.843 2.683 -47.672 1.00 0.74 H new ATOM 0 HB2 ARG A 72 -0.916 4.996 -48.400 1.00 0.92 H new ATOM 0 HB3 ARG A 72 -0.120 3.999 -49.601 1.00 0.92 H new ATOM 0 HG2 ARG A 72 -2.061 4.040 -51.040 1.00 1.31 H new ATOM 0 HG3 ARG A 72 -3.040 4.794 -49.797 1.00 1.31 H new ATOM 0 HD2 ARG A 72 -1.653 6.830 -49.891 1.00 1.53 H new ATOM 0 HD3 ARG A 72 -0.584 6.077 -51.058 1.00 1.53 H new ATOM 0 HE ARG A 72 -2.229 6.308 -52.750 1.00 1.92 H new ATOM 0 HH11 ARG A 72 -3.339 7.511 -49.610 1.00 2.39 H new ATOM 0 HH12 ARG A 72 -4.765 8.299 -50.292 1.00 2.39 H new ATOM 0 HH21 ARG A 72 -4.065 7.292 -53.604 1.00 2.93 H new ATOM 0 HH22 ARG A 72 -5.175 8.175 -52.550 1.00 2.93 H new ATOM 1123 N HIS A 73 -4.013 3.016 -48.479 1.00 0.68 N ATOM 1124 CA HIS A 73 -5.350 3.235 -47.943 1.00 0.71 C ATOM 1125 C HIS A 73 -5.677 2.192 -46.877 1.00 0.62 C ATOM 1126 O HIS A 73 -6.166 2.533 -45.799 1.00 0.62 O ATOM 1127 CB HIS A 73 -6.392 3.200 -49.073 1.00 0.82 C ATOM 1128 CG HIS A 73 -7.813 3.355 -48.605 1.00 0.93 C ATOM 1129 ND1 HIS A 73 -8.418 4.577 -48.404 1.00 1.11 N ATOM 1130 CD2 HIS A 73 -8.747 2.424 -48.299 1.00 1.00 C ATOM 1131 CE1 HIS A 73 -9.659 4.389 -47.994 1.00 1.21 C ATOM 1132 NE2 HIS A 73 -9.885 3.091 -47.921 1.00 1.15 N ATOM 0 H HIS A 73 -3.994 2.693 -49.446 1.00 0.68 H new ATOM 0 HA HIS A 73 -5.380 4.220 -47.477 1.00 0.71 H new ATOM 0 HB2 HIS A 73 -6.167 3.994 -49.785 1.00 0.82 H new ATOM 0 HB3 HIS A 73 -6.299 2.256 -49.609 1.00 0.82 H new ATOM 0 HD2 HIS A 73 -8.620 1.352 -48.344 1.00 1.00 H new ATOM 0 HE1 HIS A 73 -10.370 5.167 -47.758 1.00 1.21 H new ATOM 0 HE2 HIS A 73 -10.761 2.656 -47.631 1.00 1.15 H new ATOM 1141 N ARG A 74 -5.399 0.928 -47.175 1.00 0.60 N ATOM 1142 CA ARG A 74 -5.702 -0.156 -46.245 1.00 0.59 C ATOM 1143 C ARG A 74 -4.811 -0.074 -45.002 1.00 0.51 C ATOM 1144 O ARG A 74 -5.273 -0.310 -43.885 1.00 0.52 O ATOM 1145 CB ARG A 74 -5.564 -1.524 -46.936 1.00 0.68 C ATOM 1146 CG ARG A 74 -4.159 -1.838 -47.416 1.00 0.74 C ATOM 1147 CD ARG A 74 -4.116 -3.038 -48.352 1.00 0.86 C ATOM 1148 NE ARG A 74 -4.439 -4.296 -47.677 1.00 0.88 N ATOM 1149 CZ ARG A 74 -3.544 -5.258 -47.437 1.00 1.20 C ATOM 1150 NH1 ARG A 74 -2.262 -5.070 -47.731 1.00 1.67 N ATOM 1151 NH2 ARG A 74 -3.927 -6.406 -46.890 1.00 1.32 N ATOM 0 H ARG A 74 -4.966 0.628 -48.049 1.00 0.60 H new ATOM 0 HA ARG A 74 -6.737 -0.046 -45.922 1.00 0.59 H new ATOM 0 HB2 ARG A 74 -5.882 -2.303 -46.243 1.00 0.68 H new ATOM 0 HB3 ARG A 74 -6.243 -1.559 -47.788 1.00 0.68 H new ATOM 0 HG2 ARG A 74 -3.751 -0.967 -47.929 1.00 0.74 H new ATOM 0 HG3 ARG A 74 -3.519 -2.030 -46.555 1.00 0.74 H new ATOM 0 HD2 ARG A 74 -4.818 -2.880 -49.171 1.00 0.86 H new ATOM 0 HD3 ARG A 74 -3.122 -3.113 -48.794 1.00 0.86 H new ATOM 0 HE ARG A 74 -5.401 -4.446 -47.373 1.00 0.88 H new ATOM 0 HH11 ARG A 74 -1.957 -4.188 -48.142 1.00 1.67 H new ATOM 0 HH12 ARG A 74 -1.583 -5.808 -47.546 1.00 1.67 H new ATOM 0 HH21 ARG A 74 -4.907 -6.555 -46.652 1.00 1.32 H new ATOM 0 HH22 ARG A 74 -3.241 -7.138 -46.708 1.00 1.32 H new ATOM 1165 N LEU A 75 -3.543 0.284 -45.194 1.00 0.47 N ATOM 1166 CA LEU A 75 -2.613 0.434 -44.077 1.00 0.46 C ATOM 1167 C LEU A 75 -3.026 1.589 -43.173 1.00 0.42 C ATOM 1168 O LEU A 75 -3.080 1.437 -41.951 1.00 0.42 O ATOM 1169 CB LEU A 75 -1.181 0.646 -44.579 1.00 0.51 C ATOM 1170 CG LEU A 75 -0.300 -0.609 -44.603 1.00 0.79 C ATOM 1171 CD1 LEU A 75 -0.065 -1.123 -43.190 1.00 1.48 C ATOM 1172 CD2 LEU A 75 -0.927 -1.696 -45.463 1.00 1.36 C ATOM 0 H LEU A 75 -3.137 0.475 -46.110 1.00 0.47 H new ATOM 0 HA LEU A 75 -2.645 -0.488 -43.497 1.00 0.46 H new ATOM 0 HB2 LEU A 75 -1.225 1.058 -45.587 1.00 0.51 H new ATOM 0 HB3 LEU A 75 -0.700 1.395 -43.949 1.00 0.51 H new ATOM 0 HG LEU A 75 0.661 -0.339 -45.040 1.00 0.79 H new ATOM 0 HD11 LEU A 75 0.562 -2.014 -43.226 1.00 1.48 H new ATOM 0 HD12 LEU A 75 0.433 -0.353 -42.601 1.00 1.48 H new ATOM 0 HD13 LEU A 75 -1.021 -1.371 -42.729 1.00 1.48 H new ATOM 0 HD21 LEU A 75 -0.283 -2.576 -45.464 1.00 1.36 H new ATOM 0 HD22 LEU A 75 -1.904 -1.962 -45.059 1.00 1.36 H new ATOM 0 HD23 LEU A 75 -1.044 -1.331 -46.483 1.00 1.36 H new ATOM 1184 N VAL A 76 -3.330 2.735 -43.774 1.00 0.45 N ATOM 1185 CA VAL A 76 -3.788 3.894 -43.017 1.00 0.50 C ATOM 1186 C VAL A 76 -5.038 3.552 -42.213 1.00 0.48 C ATOM 1187 O VAL A 76 -5.121 3.864 -41.034 1.00 0.50 O ATOM 1188 CB VAL A 76 -4.065 5.110 -43.935 1.00 0.61 C ATOM 1189 CG1 VAL A 76 -4.867 6.186 -43.209 1.00 0.73 C ATOM 1190 CG2 VAL A 76 -2.753 5.696 -44.441 1.00 0.82 C ATOM 0 H VAL A 76 -3.268 2.886 -44.781 1.00 0.45 H new ATOM 0 HA VAL A 76 -2.986 4.168 -42.332 1.00 0.50 H new ATOM 0 HB VAL A 76 -4.656 4.760 -44.781 1.00 0.61 H new ATOM 0 HG11 VAL A 76 -5.043 7.025 -43.882 1.00 0.73 H new ATOM 0 HG12 VAL A 76 -5.822 5.772 -42.887 1.00 0.73 H new ATOM 0 HG13 VAL A 76 -4.309 6.531 -42.339 1.00 0.73 H new ATOM 0 HG21 VAL A 76 -2.961 6.550 -45.085 1.00 0.82 H new ATOM 0 HG22 VAL A 76 -2.148 6.019 -43.594 1.00 0.82 H new ATOM 0 HG23 VAL A 76 -2.210 4.938 -45.006 1.00 0.82 H new ATOM 1200 N ASN A 77 -5.991 2.876 -42.839 1.00 0.48 N ATOM 1201 CA ASN A 77 -7.233 2.522 -42.156 1.00 0.53 C ATOM 1202 C ASN A 77 -6.993 1.506 -41.044 1.00 0.49 C ATOM 1203 O ASN A 77 -7.701 1.498 -40.044 1.00 0.54 O ATOM 1204 CB ASN A 77 -8.274 1.988 -43.144 1.00 0.61 C ATOM 1205 CG ASN A 77 -9.012 3.096 -43.879 1.00 0.76 C ATOM 1206 OD1 ASN A 77 -8.337 4.213 -44.116 1.00 1.14 O flip ATOM 1207 ND2 ASN A 77 -10.181 2.950 -44.233 1.00 0.92 N flip ATOM 0 H ASN A 77 -5.932 2.563 -43.808 1.00 0.48 H new ATOM 0 HA ASN A 77 -7.620 3.435 -41.703 1.00 0.53 H new ATOM 0 HB2 ASN A 77 -7.781 1.342 -43.871 1.00 0.61 H new ATOM 0 HB3 ASN A 77 -8.995 1.372 -42.607 1.00 0.61 H new ATOM 0 HD21 ASN A 77 -10.669 2.077 -44.034 1.00 0.92 H new ATOM 0 HD22 ASN A 77 -10.662 3.702 -44.726 1.00 0.92 H new ATOM 1214 N THR A 78 -5.977 0.667 -41.204 1.00 0.45 N ATOM 1215 CA THR A 78 -5.677 -0.359 -40.212 1.00 0.50 C ATOM 1216 C THR A 78 -5.219 0.270 -38.892 1.00 0.46 C ATOM 1217 O THR A 78 -5.726 -0.070 -37.822 1.00 0.50 O ATOM 1218 CB THR A 78 -4.599 -1.339 -40.729 1.00 0.57 C ATOM 1219 OG1 THR A 78 -5.082 -2.022 -41.898 1.00 0.62 O ATOM 1220 CG2 THR A 78 -4.222 -2.360 -39.667 1.00 0.69 C ATOM 0 H THR A 78 -5.349 0.676 -42.008 1.00 0.45 H new ATOM 0 HA THR A 78 -6.596 -0.917 -40.034 1.00 0.50 H new ATOM 0 HB THR A 78 -3.710 -0.759 -40.977 1.00 0.57 H new ATOM 0 HG1 THR A 78 -5.156 -1.387 -42.641 1.00 0.62 H new ATOM 0 HG21 THR A 78 -3.462 -3.033 -40.063 1.00 0.69 H new ATOM 0 HG22 THR A 78 -3.829 -1.845 -38.790 1.00 0.69 H new ATOM 0 HG23 THR A 78 -5.104 -2.934 -39.385 1.00 0.69 H new ATOM 1228 N ILE A 79 -4.287 1.205 -38.981 1.00 0.44 N ATOM 1229 CA ILE A 79 -3.730 1.854 -37.798 1.00 0.45 C ATOM 1230 C ILE A 79 -4.649 2.973 -37.316 1.00 0.45 C ATOM 1231 O ILE A 79 -5.052 3.033 -36.143 1.00 0.50 O ATOM 1232 CB ILE A 79 -2.343 2.448 -38.116 1.00 0.51 C ATOM 1233 CG1 ILE A 79 -1.464 1.393 -38.791 1.00 0.66 C ATOM 1234 CG2 ILE A 79 -1.679 2.969 -36.848 1.00 0.59 C ATOM 1235 CD1 ILE A 79 -0.299 1.976 -39.558 1.00 0.77 C ATOM 0 H ILE A 79 -3.897 1.535 -39.864 1.00 0.44 H new ATOM 0 HA ILE A 79 -3.636 1.101 -37.015 1.00 0.45 H new ATOM 0 HB ILE A 79 -2.470 3.287 -38.800 1.00 0.51 H new ATOM 0 HG12 ILE A 79 -1.083 0.710 -38.032 1.00 0.66 H new ATOM 0 HG13 ILE A 79 -2.077 0.803 -39.472 1.00 0.66 H new ATOM 0 HG21 ILE A 79 -0.701 3.384 -37.093 1.00 0.59 H new ATOM 0 HG22 ILE A 79 -2.302 3.745 -36.404 1.00 0.59 H new ATOM 0 HG23 ILE A 79 -1.558 2.151 -36.138 1.00 0.59 H new ATOM 0 HD11 ILE A 79 0.279 1.170 -40.009 1.00 0.77 H new ATOM 0 HD12 ILE A 79 -0.673 2.637 -40.340 1.00 0.77 H new ATOM 0 HD13 ILE A 79 0.337 2.542 -38.878 1.00 0.77 H new ATOM 1247 N LEU A 80 -5.012 3.841 -38.243 1.00 0.45 N ATOM 1248 CA LEU A 80 -5.825 4.996 -37.924 1.00 0.52 C ATOM 1249 C LEU A 80 -7.275 4.601 -37.683 1.00 0.56 C ATOM 1250 O LEU A 80 -8.102 5.456 -37.415 1.00 0.63 O ATOM 1251 CB LEU A 80 -5.741 6.063 -39.024 1.00 0.56 C ATOM 1252 CG LEU A 80 -4.431 6.868 -39.091 1.00 0.61 C ATOM 1253 CD1 LEU A 80 -3.256 5.999 -39.515 1.00 0.78 C ATOM 1254 CD2 LEU A 80 -4.589 8.041 -40.043 1.00 0.71 C ATOM 0 H LEU A 80 -4.754 3.765 -39.227 1.00 0.45 H new ATOM 0 HA LEU A 80 -5.427 5.424 -37.004 1.00 0.52 H new ATOM 0 HB2 LEU A 80 -5.893 5.575 -39.987 1.00 0.56 H new ATOM 0 HB3 LEU A 80 -6.566 6.762 -38.887 1.00 0.56 H new ATOM 0 HG LEU A 80 -4.218 7.242 -38.090 1.00 0.61 H new ATOM 0 HD11 LEU A 80 -2.350 6.604 -39.550 1.00 0.78 H new ATOM 0 HD12 LEU A 80 -3.124 5.190 -38.797 1.00 0.78 H new ATOM 0 HD13 LEU A 80 -3.451 5.580 -40.502 1.00 0.78 H new ATOM 0 HD21 LEU A 80 -3.657 8.605 -40.084 1.00 0.71 H new ATOM 0 HD22 LEU A 80 -4.833 7.671 -41.039 1.00 0.71 H new ATOM 0 HD23 LEU A 80 -5.390 8.690 -39.691 1.00 0.71 H new ATOM 1266 N LYS A 81 -7.596 3.311 -37.793 1.00 0.57 N ATOM 1267 CA LYS A 81 -8.901 2.833 -37.358 1.00 0.68 C ATOM 1268 C LYS A 81 -9.161 3.326 -35.942 1.00 0.68 C ATOM 1269 O LYS A 81 -10.071 4.115 -35.702 1.00 0.72 O ATOM 1270 CB LYS A 81 -8.969 1.302 -37.387 1.00 0.77 C ATOM 1271 CG LYS A 81 -10.323 0.739 -36.982 1.00 1.02 C ATOM 1272 CD LYS A 81 -11.419 1.175 -37.942 1.00 0.99 C ATOM 1273 CE LYS A 81 -12.784 0.676 -37.495 1.00 1.56 C ATOM 1274 NZ LYS A 81 -13.850 1.045 -38.462 1.00 1.93 N ATOM 0 H LYS A 81 -6.980 2.593 -38.173 1.00 0.57 H new ATOM 0 HA LYS A 81 -9.659 3.219 -38.040 1.00 0.68 H new ATOM 0 HB2 LYS A 81 -8.728 0.956 -38.392 1.00 0.77 H new ATOM 0 HB3 LYS A 81 -8.205 0.901 -36.720 1.00 0.77 H new ATOM 0 HG2 LYS A 81 -10.272 -0.350 -36.956 1.00 1.02 H new ATOM 0 HG3 LYS A 81 -10.569 1.070 -35.973 1.00 1.02 H new ATOM 0 HD2 LYS A 81 -11.433 2.263 -38.010 1.00 0.99 H new ATOM 0 HD3 LYS A 81 -11.201 0.796 -38.940 1.00 0.99 H new ATOM 0 HE2 LYS A 81 -12.756 -0.408 -37.381 1.00 1.56 H new ATOM 0 HE3 LYS A 81 -13.021 1.093 -36.516 1.00 1.56 H new ATOM 0 HZ1 LYS A 81 -14.766 0.687 -38.122 1.00 1.93 H new ATOM 0 HZ2 LYS A 81 -13.894 2.080 -38.552 1.00 1.93 H new ATOM 0 HZ3 LYS A 81 -13.637 0.626 -39.390 1.00 1.93 H new ATOM 1288 N GLU A 82 -8.338 2.872 -35.012 1.00 0.69 N ATOM 1289 CA GLU A 82 -8.431 3.319 -33.635 1.00 0.73 C ATOM 1290 C GLU A 82 -7.862 4.729 -33.478 1.00 0.67 C ATOM 1291 O GLU A 82 -8.371 5.524 -32.689 1.00 0.68 O ATOM 1292 CB GLU A 82 -7.700 2.349 -32.701 1.00 0.90 C ATOM 1293 CG GLU A 82 -8.221 0.920 -32.765 1.00 1.53 C ATOM 1294 CD GLU A 82 -7.533 0.006 -31.769 1.00 2.23 C ATOM 1295 OE1 GLU A 82 -7.925 0.009 -30.584 1.00 2.75 O ATOM 1296 OE2 GLU A 82 -6.592 -0.718 -32.164 1.00 2.91 O ATOM 0 H GLU A 82 -7.597 2.193 -35.187 1.00 0.69 H new ATOM 0 HA GLU A 82 -9.486 3.341 -33.361 1.00 0.73 H new ATOM 0 HB2 GLU A 82 -6.639 2.350 -32.951 1.00 0.90 H new ATOM 0 HB3 GLU A 82 -7.787 2.711 -31.677 1.00 0.90 H new ATOM 0 HG2 GLU A 82 -9.294 0.919 -32.573 1.00 1.53 H new ATOM 0 HG3 GLU A 82 -8.077 0.529 -33.772 1.00 1.53 H new ATOM 1303 N GLU A 83 -6.808 5.040 -34.230 1.00 0.64 N ATOM 1304 CA GLU A 83 -6.130 6.331 -34.092 1.00 0.64 C ATOM 1305 C GLU A 83 -7.079 7.508 -34.366 1.00 0.55 C ATOM 1306 O GLU A 83 -7.065 8.505 -33.641 1.00 0.58 O ATOM 1307 CB GLU A 83 -4.913 6.388 -35.015 1.00 0.70 C ATOM 1308 CG GLU A 83 -4.020 7.594 -34.781 1.00 0.64 C ATOM 1309 CD GLU A 83 -2.698 7.478 -35.508 1.00 1.03 C ATOM 1310 OE1 GLU A 83 -1.768 6.856 -34.952 1.00 1.46 O ATOM 1311 OE2 GLU A 83 -2.593 8.004 -36.634 1.00 1.66 O ATOM 0 H GLU A 83 -6.406 4.423 -34.936 1.00 0.64 H new ATOM 0 HA GLU A 83 -5.795 6.423 -33.059 1.00 0.64 H new ATOM 0 HB2 GLU A 83 -4.324 5.481 -34.881 1.00 0.70 H new ATOM 0 HB3 GLU A 83 -5.254 6.396 -36.050 1.00 0.70 H new ATOM 0 HG2 GLU A 83 -4.536 8.495 -35.111 1.00 0.64 H new ATOM 0 HG3 GLU A 83 -3.836 7.706 -33.712 1.00 0.64 H new ATOM 1318 N LEU A 84 -7.925 7.369 -35.389 1.00 0.49 N ATOM 1319 CA LEU A 84 -8.889 8.411 -35.759 1.00 0.48 C ATOM 1320 C LEU A 84 -9.801 8.788 -34.600 1.00 0.52 C ATOM 1321 O LEU A 84 -10.247 9.928 -34.514 1.00 0.58 O ATOM 1322 CB LEU A 84 -9.752 7.988 -36.954 1.00 0.50 C ATOM 1323 CG LEU A 84 -9.044 7.992 -38.309 1.00 0.47 C ATOM 1324 CD1 LEU A 84 -10.006 7.593 -39.417 1.00 0.56 C ATOM 1325 CD2 LEU A 84 -8.438 9.358 -38.593 1.00 0.51 C ATOM 0 H LEU A 84 -7.963 6.539 -35.981 1.00 0.49 H new ATOM 0 HA LEU A 84 -8.294 9.282 -36.035 1.00 0.48 H new ATOM 0 HB2 LEU A 84 -10.135 6.985 -36.767 1.00 0.50 H new ATOM 0 HB3 LEU A 84 -10.614 8.653 -37.012 1.00 0.50 H new ATOM 0 HG LEU A 84 -8.237 7.260 -38.275 1.00 0.47 H new ATOM 0 HD11 LEU A 84 -9.483 7.602 -40.373 1.00 0.56 H new ATOM 0 HD12 LEU A 84 -10.390 6.592 -39.222 1.00 0.56 H new ATOM 0 HD13 LEU A 84 -10.836 8.299 -39.450 1.00 0.56 H new ATOM 0 HD21 LEU A 84 -7.939 9.340 -39.562 1.00 0.51 H new ATOM 0 HD22 LEU A 84 -9.226 10.110 -38.605 1.00 0.51 H new ATOM 0 HD23 LEU A 84 -7.714 9.603 -37.816 1.00 0.51 H new ATOM 1337 N GLN A 85 -10.083 7.831 -33.716 1.00 0.57 N ATOM 1338 CA GLN A 85 -11.037 8.046 -32.626 1.00 0.67 C ATOM 1339 C GLN A 85 -10.625 9.227 -31.742 1.00 0.70 C ATOM 1340 O GLN A 85 -11.440 9.766 -30.992 1.00 0.81 O ATOM 1341 CB GLN A 85 -11.173 6.798 -31.742 1.00 0.75 C ATOM 1342 CG GLN A 85 -11.473 5.495 -32.477 1.00 0.80 C ATOM 1343 CD GLN A 85 -12.502 5.634 -33.580 1.00 0.76 C ATOM 1344 OE1 GLN A 85 -13.708 5.587 -33.339 1.00 0.92 O ATOM 1345 NE2 GLN A 85 -12.024 5.739 -34.808 1.00 0.72 N ATOM 0 H GLN A 85 -9.666 6.900 -33.732 1.00 0.57 H new ATOM 0 HA GLN A 85 -11.996 8.263 -33.097 1.00 0.67 H new ATOM 0 HB2 GLN A 85 -10.248 6.671 -31.179 1.00 0.75 H new ATOM 0 HB3 GLN A 85 -11.966 6.975 -31.016 1.00 0.75 H new ATOM 0 HG2 GLN A 85 -10.547 5.109 -32.904 1.00 0.80 H new ATOM 0 HG3 GLN A 85 -11.824 4.756 -31.757 1.00 0.80 H new ATOM 0 HE21 GLN A 85 -11.016 5.775 -34.962 1.00 0.72 H new ATOM 0 HE22 GLN A 85 -12.663 5.784 -35.602 1.00 0.72 H new ATOM 1354 N ASN A 86 -9.360 9.623 -31.826 1.00 0.64 N ATOM 1355 CA ASN A 86 -8.839 10.699 -30.992 1.00 0.71 C ATOM 1356 C ASN A 86 -8.768 12.018 -31.759 1.00 0.67 C ATOM 1357 O ASN A 86 -8.436 13.055 -31.185 1.00 0.77 O ATOM 1358 CB ASN A 86 -7.450 10.335 -30.458 1.00 0.75 C ATOM 1359 CG ASN A 86 -7.481 9.188 -29.465 1.00 0.85 C ATOM 1360 OD1 ASN A 86 -7.648 9.396 -28.266 1.00 1.02 O ATOM 1361 ND2 ASN A 86 -7.301 7.971 -29.952 1.00 0.87 N ATOM 0 H ASN A 86 -8.676 9.215 -32.463 1.00 0.64 H new ATOM 0 HA ASN A 86 -9.526 10.828 -30.155 1.00 0.71 H new ATOM 0 HB2 ASN A 86 -6.803 10.068 -31.294 1.00 0.75 H new ATOM 0 HB3 ASN A 86 -7.009 11.210 -29.981 1.00 0.75 H new ATOM 0 HD21 ASN A 86 -7.298 7.166 -29.325 1.00 0.87 H new ATOM 0 HD22 ASN A 86 -7.165 7.838 -30.954 1.00 0.87 H new ATOM 1368 N ILE A 87 -9.089 11.981 -33.047 1.00 0.61 N ATOM 1369 CA ILE A 87 -9.011 13.169 -33.889 1.00 0.62 C ATOM 1370 C ILE A 87 -10.404 13.555 -34.373 1.00 0.67 C ATOM 1371 O ILE A 87 -11.281 12.702 -34.493 1.00 0.77 O ATOM 1372 CB ILE A 87 -8.102 12.940 -35.123 1.00 0.58 C ATOM 1373 CG1 ILE A 87 -6.859 12.134 -34.740 1.00 0.55 C ATOM 1374 CG2 ILE A 87 -7.695 14.274 -35.737 1.00 0.68 C ATOM 1375 CD1 ILE A 87 -5.894 11.905 -35.885 1.00 0.59 C ATOM 0 H ILE A 87 -9.406 11.141 -33.531 1.00 0.61 H new ATOM 0 HA ILE A 87 -8.582 13.968 -33.285 1.00 0.62 H new ATOM 0 HB ILE A 87 -8.667 12.371 -35.861 1.00 0.58 H new ATOM 0 HG12 ILE A 87 -6.336 12.653 -33.936 1.00 0.55 H new ATOM 0 HG13 ILE A 87 -7.173 11.168 -34.345 1.00 0.55 H new ATOM 0 HG21 ILE A 87 -7.057 14.097 -36.603 1.00 0.68 H new ATOM 0 HG22 ILE A 87 -8.587 14.818 -36.049 1.00 0.68 H new ATOM 0 HG23 ILE A 87 -7.150 14.863 -34.999 1.00 0.68 H new ATOM 0 HD11 ILE A 87 -5.040 11.327 -35.531 1.00 0.59 H new ATOM 0 HD12 ILE A 87 -6.398 11.358 -36.682 1.00 0.59 H new ATOM 0 HD13 ILE A 87 -5.548 12.866 -36.267 1.00 0.59 H new ATOM 1387 N HIS A 88 -10.615 14.837 -34.640 1.00 0.71 N ATOM 1388 CA HIS A 88 -11.892 15.287 -35.172 1.00 0.80 C ATOM 1389 C HIS A 88 -11.909 15.119 -36.687 1.00 0.76 C ATOM 1390 O HIS A 88 -12.931 14.757 -37.269 1.00 0.89 O ATOM 1391 CB HIS A 88 -12.156 16.748 -34.792 1.00 0.95 C ATOM 1392 CG HIS A 88 -13.546 17.219 -35.111 1.00 1.08 C ATOM 1393 ND1 HIS A 88 -14.557 17.257 -34.176 1.00 1.37 N ATOM 1394 CD2 HIS A 88 -14.088 17.680 -36.263 1.00 1.48 C ATOM 1395 CE1 HIS A 88 -15.657 17.718 -34.737 1.00 1.75 C ATOM 1396 NE2 HIS A 88 -15.400 17.983 -36.003 1.00 1.85 N ATOM 0 H HIS A 88 -9.926 15.576 -34.499 1.00 0.71 H new ATOM 0 HA HIS A 88 -12.685 14.678 -34.738 1.00 0.80 H new ATOM 0 HB2 HIS A 88 -11.977 16.873 -33.724 1.00 0.95 H new ATOM 0 HB3 HIS A 88 -11.439 17.384 -35.312 1.00 0.95 H new ATOM 0 HD2 HIS A 88 -13.581 17.789 -37.211 1.00 1.48 H new ATOM 0 HE1 HIS A 88 -16.608 17.855 -34.243 1.00 1.75 H new ATOM 0 HE2 HIS A 88 -16.068 18.353 -36.679 1.00 1.85 H new ATOM 1405 N ALA A 89 -10.770 15.391 -37.322 1.00 0.69 N ATOM 1406 CA ALA A 89 -10.639 15.238 -38.767 1.00 0.68 C ATOM 1407 C ALA A 89 -9.172 15.155 -39.178 1.00 0.62 C ATOM 1408 O ALA A 89 -8.441 16.141 -39.101 1.00 0.73 O ATOM 1409 CB ALA A 89 -11.324 16.391 -39.491 1.00 0.78 C ATOM 0 H ALA A 89 -9.924 15.719 -36.856 1.00 0.69 H new ATOM 0 HA ALA A 89 -11.127 14.306 -39.051 1.00 0.68 H new ATOM 0 HB1 ALA A 89 -11.216 16.260 -40.568 1.00 0.78 H new ATOM 0 HB2 ALA A 89 -12.383 16.406 -39.232 1.00 0.78 H new ATOM 0 HB3 ALA A 89 -10.864 17.333 -39.192 1.00 0.78 H new ATOM 1415 N PHE A 90 -8.735 13.973 -39.580 1.00 0.52 N ATOM 1416 CA PHE A 90 -7.376 13.797 -40.074 1.00 0.47 C ATOM 1417 C PHE A 90 -7.366 13.633 -41.593 1.00 0.48 C ATOM 1418 O PHE A 90 -8.220 12.951 -42.164 1.00 0.63 O ATOM 1419 CB PHE A 90 -6.725 12.583 -39.406 1.00 0.50 C ATOM 1420 CG PHE A 90 -5.279 12.386 -39.776 1.00 0.48 C ATOM 1421 CD1 PHE A 90 -4.282 13.112 -39.142 1.00 0.48 C ATOM 1422 CD2 PHE A 90 -4.917 11.473 -40.755 1.00 0.51 C ATOM 1423 CE1 PHE A 90 -2.955 12.933 -39.479 1.00 0.49 C ATOM 1424 CE2 PHE A 90 -3.590 11.291 -41.095 1.00 0.51 C ATOM 1425 CZ PHE A 90 -2.608 12.022 -40.456 1.00 0.49 C ATOM 0 H PHE A 90 -9.298 13.123 -39.575 1.00 0.52 H new ATOM 0 HA PHE A 90 -6.802 14.689 -39.824 1.00 0.47 H new ATOM 0 HB2 PHE A 90 -6.802 12.691 -38.324 1.00 0.50 H new ATOM 0 HB3 PHE A 90 -7.285 11.688 -39.677 1.00 0.50 H new ATOM 0 HD1 PHE A 90 -4.547 13.826 -38.376 1.00 0.48 H new ATOM 0 HD2 PHE A 90 -5.681 10.898 -41.257 1.00 0.51 H new ATOM 0 HE1 PHE A 90 -2.189 13.506 -38.978 1.00 0.49 H new ATOM 0 HE2 PHE A 90 -3.321 10.578 -41.860 1.00 0.51 H new ATOM 0 HZ PHE A 90 -1.570 11.881 -40.720 1.00 0.49 H new ATOM 1435 N SER A 91 -6.406 14.277 -42.237 1.00 0.44 N ATOM 1436 CA SER A 91 -6.207 14.152 -43.671 1.00 0.48 C ATOM 1437 C SER A 91 -4.721 13.958 -43.964 1.00 0.45 C ATOM 1438 O SER A 91 -3.876 14.296 -43.132 1.00 0.52 O ATOM 1439 CB SER A 91 -6.736 15.394 -44.387 1.00 0.56 C ATOM 1440 OG SER A 91 -8.109 15.605 -44.098 1.00 1.27 O ATOM 0 H SER A 91 -5.742 14.902 -41.779 1.00 0.44 H new ATOM 0 HA SER A 91 -6.757 13.285 -44.038 1.00 0.48 H new ATOM 0 HB2 SER A 91 -6.159 16.267 -44.082 1.00 0.56 H new ATOM 0 HB3 SER A 91 -6.601 15.283 -45.463 1.00 0.56 H new ATOM 0 HG SER A 91 -8.423 16.406 -44.567 1.00 1.27 H new ATOM 1446 N MET A 92 -4.395 13.409 -45.125 1.00 0.48 N ATOM 1447 CA MET A 92 -3.007 13.116 -45.447 1.00 0.48 C ATOM 1448 C MET A 92 -2.665 13.506 -46.881 1.00 0.53 C ATOM 1449 O MET A 92 -3.509 13.451 -47.776 1.00 0.62 O ATOM 1450 CB MET A 92 -2.701 11.625 -45.226 1.00 0.52 C ATOM 1451 CG MET A 92 -3.338 10.686 -46.251 1.00 0.61 C ATOM 1452 SD MET A 92 -5.144 10.651 -46.176 1.00 0.64 S ATOM 1453 CE MET A 92 -5.406 10.028 -44.516 1.00 0.64 C ATOM 0 H MET A 92 -5.065 13.160 -45.853 1.00 0.48 H new ATOM 0 HA MET A 92 -2.388 13.713 -44.777 1.00 0.48 H new ATOM 0 HB2 MET A 92 -1.620 11.483 -45.245 1.00 0.52 H new ATOM 0 HB3 MET A 92 -3.043 11.341 -44.231 1.00 0.52 H new ATOM 0 HG2 MET A 92 -3.030 10.991 -47.251 1.00 0.61 H new ATOM 0 HG3 MET A 92 -2.956 9.677 -46.094 1.00 0.61 H new ATOM 0 HE1 MET A 92 -6.386 9.555 -44.455 1.00 0.64 H new ATOM 0 HE2 MET A 92 -4.635 9.296 -44.276 1.00 0.64 H new ATOM 0 HE3 MET A 92 -5.357 10.853 -43.806 1.00 0.64 H new ATOM 1463 N LYS A 93 -1.421 13.915 -47.078 1.00 0.52 N ATOM 1464 CA LYS A 93 -0.895 14.191 -48.404 1.00 0.59 C ATOM 1465 C LYS A 93 0.282 13.265 -48.672 1.00 0.49 C ATOM 1466 O LYS A 93 1.347 13.422 -48.082 1.00 0.42 O ATOM 1467 CB LYS A 93 -0.428 15.648 -48.505 1.00 0.70 C ATOM 1468 CG LYS A 93 -1.526 16.671 -48.275 1.00 1.14 C ATOM 1469 CD LYS A 93 -2.597 16.591 -49.347 1.00 1.44 C ATOM 1470 CE LYS A 93 -3.685 17.626 -49.119 1.00 1.93 C ATOM 1471 NZ LYS A 93 -4.401 17.409 -47.835 1.00 2.23 N ATOM 0 H LYS A 93 -0.750 14.064 -46.325 1.00 0.52 H new ATOM 0 HA LYS A 93 -1.681 14.025 -49.140 1.00 0.59 H new ATOM 0 HB2 LYS A 93 0.366 15.814 -47.777 1.00 0.70 H new ATOM 0 HB3 LYS A 93 0.005 15.812 -49.492 1.00 0.70 H new ATOM 0 HG2 LYS A 93 -1.977 16.508 -47.296 1.00 1.14 H new ATOM 0 HG3 LYS A 93 -1.095 17.672 -48.264 1.00 1.14 H new ATOM 0 HD2 LYS A 93 -2.146 16.745 -50.327 1.00 1.44 H new ATOM 0 HD3 LYS A 93 -3.036 15.593 -49.351 1.00 1.44 H new ATOM 0 HE2 LYS A 93 -3.244 18.623 -49.124 1.00 1.93 H new ATOM 0 HE3 LYS A 93 -4.398 17.589 -49.942 1.00 1.93 H new ATOM 0 HZ1 LYS A 93 -5.014 18.226 -47.637 1.00 2.23 H new ATOM 0 HZ2 LYS A 93 -4.981 16.549 -47.902 1.00 2.23 H new ATOM 0 HZ3 LYS A 93 -3.709 17.301 -47.066 1.00 2.23 H new ATOM 1485 N CYS A 94 0.094 12.310 -49.560 1.00 0.56 N ATOM 1486 CA CYS A 94 1.136 11.338 -49.849 1.00 0.54 C ATOM 1487 C CYS A 94 2.128 11.877 -50.875 1.00 0.52 C ATOM 1488 O CYS A 94 1.751 12.261 -51.982 1.00 0.64 O ATOM 1489 CB CYS A 94 0.517 10.026 -50.330 1.00 0.73 C ATOM 1490 SG CYS A 94 -0.777 10.235 -51.573 1.00 1.38 S ATOM 0 H CYS A 94 -0.766 12.184 -50.094 1.00 0.56 H new ATOM 0 HA CYS A 94 1.687 11.147 -48.928 1.00 0.54 H new ATOM 0 HB2 CYS A 94 1.304 9.395 -50.743 1.00 0.73 H new ATOM 0 HB3 CYS A 94 0.101 9.497 -49.473 1.00 0.73 H new ATOM 0 HG CYS A 94 -0.471 9.554 -52.637 1.00 1.38 H new ATOM 1496 N HIS A 95 3.397 11.940 -50.486 1.00 0.44 N ATOM 1497 CA HIS A 95 4.452 12.376 -51.398 1.00 0.50 C ATOM 1498 C HIS A 95 5.641 11.416 -51.368 1.00 0.44 C ATOM 1499 O HIS A 95 5.883 10.722 -50.372 1.00 0.44 O ATOM 1500 CB HIS A 95 4.930 13.797 -51.060 1.00 0.62 C ATOM 1501 CG HIS A 95 3.890 14.860 -51.250 1.00 0.95 C ATOM 1502 ND1 HIS A 95 3.775 15.614 -52.401 1.00 1.36 N ATOM 1503 CD2 HIS A 95 2.918 15.304 -50.419 1.00 1.84 C ATOM 1504 CE1 HIS A 95 2.781 16.470 -52.266 1.00 1.65 C ATOM 1505 NE2 HIS A 95 2.243 16.304 -51.074 1.00 1.98 N ATOM 0 H HIS A 95 3.721 11.696 -49.550 1.00 0.44 H new ATOM 0 HA HIS A 95 4.026 12.378 -52.401 1.00 0.50 H new ATOM 0 HB2 HIS A 95 5.268 13.817 -50.024 1.00 0.62 H new ATOM 0 HB3 HIS A 95 5.793 14.035 -51.682 1.00 0.62 H new ATOM 0 HD1 HIS A 95 4.367 15.523 -53.227 1.00 1.36 H new ATOM 0 HD2 HIS A 95 2.712 14.939 -49.424 1.00 1.84 H new ATOM 0 HE1 HIS A 95 2.461 17.187 -53.008 1.00 1.65 H new ATOM 1514 N THR A 96 6.376 11.380 -52.472 1.00 0.46 N ATOM 1515 CA THR A 96 7.569 10.559 -52.582 1.00 0.49 C ATOM 1516 C THR A 96 8.818 11.390 -52.307 1.00 0.46 C ATOM 1517 O THR A 96 8.847 12.589 -52.592 1.00 0.47 O ATOM 1518 CB THR A 96 7.668 9.926 -53.982 1.00 0.58 C ATOM 1519 OG1 THR A 96 7.430 10.922 -54.988 1.00 0.76 O ATOM 1520 CG2 THR A 96 6.667 8.792 -54.131 1.00 0.65 C ATOM 0 H THR A 96 6.161 11.918 -53.312 1.00 0.46 H new ATOM 0 HA THR A 96 7.499 9.764 -51.839 1.00 0.49 H new ATOM 0 HB THR A 96 8.672 9.521 -54.107 1.00 0.58 H new ATOM 0 HG1 THR A 96 7.496 10.513 -55.876 1.00 0.76 H new ATOM 0 HG21 THR A 96 6.754 8.359 -55.127 1.00 0.65 H new ATOM 0 HG22 THR A 96 6.871 8.026 -53.383 1.00 0.65 H new ATOM 0 HG23 THR A 96 5.657 9.177 -53.990 1.00 0.65 H new ATOM 1528 N PRO A 97 9.868 10.769 -51.741 1.00 0.47 N ATOM 1529 CA PRO A 97 11.120 11.464 -51.422 1.00 0.48 C ATOM 1530 C PRO A 97 11.800 12.015 -52.669 1.00 0.52 C ATOM 1531 O PRO A 97 12.477 13.043 -52.620 1.00 0.54 O ATOM 1532 CB PRO A 97 11.988 10.376 -50.774 1.00 0.53 C ATOM 1533 CG PRO A 97 11.031 9.314 -50.355 1.00 0.72 C ATOM 1534 CD PRO A 97 9.919 9.348 -51.362 1.00 0.51 C ATOM 0 HA PRO A 97 10.954 12.327 -50.777 1.00 0.48 H new ATOM 0 HB2 PRO A 97 12.724 9.988 -51.478 1.00 0.53 H new ATOM 0 HB3 PRO A 97 12.540 10.769 -49.920 1.00 0.53 H new ATOM 0 HG2 PRO A 97 11.514 8.337 -50.338 1.00 0.72 H new ATOM 0 HG3 PRO A 97 10.654 9.501 -49.349 1.00 0.72 H new ATOM 0 HD2 PRO A 97 10.129 8.708 -52.219 1.00 0.51 H new ATOM 0 HD3 PRO A 97 8.975 9.009 -50.935 1.00 0.51 H new ATOM 1542 N LEU A 98 11.595 11.329 -53.786 1.00 0.60 N ATOM 1543 CA LEU A 98 12.193 11.722 -55.050 1.00 0.71 C ATOM 1544 C LEU A 98 11.625 13.067 -55.500 1.00 0.66 C ATOM 1545 O LEU A 98 12.373 13.998 -55.794 1.00 0.71 O ATOM 1546 CB LEU A 98 11.928 10.636 -56.106 1.00 0.88 C ATOM 1547 CG LEU A 98 12.915 10.577 -57.281 1.00 1.34 C ATOM 1548 CD1 LEU A 98 12.795 11.804 -58.170 1.00 2.08 C ATOM 1549 CD2 LEU A 98 14.339 10.431 -56.769 1.00 1.78 C ATOM 0 H LEU A 98 11.014 10.492 -53.839 1.00 0.60 H new ATOM 0 HA LEU A 98 13.270 11.831 -54.925 1.00 0.71 H new ATOM 0 HB2 LEU A 98 11.930 9.666 -55.608 1.00 0.88 H new ATOM 0 HB3 LEU A 98 10.926 10.786 -56.508 1.00 0.88 H new ATOM 0 HG LEU A 98 12.665 9.704 -57.883 1.00 1.34 H new ATOM 0 HD11 LEU A 98 13.508 11.729 -58.991 1.00 2.08 H new ATOM 0 HD12 LEU A 98 11.784 11.865 -58.572 1.00 2.08 H new ATOM 0 HD13 LEU A 98 13.008 12.699 -57.585 1.00 2.08 H new ATOM 0 HD21 LEU A 98 15.027 10.391 -57.614 1.00 1.78 H new ATOM 0 HD22 LEU A 98 14.588 11.284 -56.138 1.00 1.78 H new ATOM 0 HD23 LEU A 98 14.424 9.513 -56.187 1.00 1.78 H new ATOM 1561 N GLU A 99 10.300 13.174 -55.524 1.00 0.65 N ATOM 1562 CA GLU A 99 9.645 14.401 -55.957 1.00 0.72 C ATOM 1563 C GLU A 99 9.801 15.490 -54.902 1.00 0.64 C ATOM 1564 O GLU A 99 9.878 16.676 -55.225 1.00 0.71 O ATOM 1565 CB GLU A 99 8.163 14.142 -56.243 1.00 0.88 C ATOM 1566 CG GLU A 99 7.457 15.312 -56.914 1.00 1.19 C ATOM 1567 CD GLU A 99 8.062 15.658 -58.260 1.00 1.91 C ATOM 1568 OE1 GLU A 99 7.871 14.885 -59.217 1.00 2.44 O ATOM 1569 OE2 GLU A 99 8.746 16.696 -58.368 1.00 2.69 O ATOM 0 H GLU A 99 9.661 12.428 -55.249 1.00 0.65 H new ATOM 0 HA GLU A 99 10.121 14.741 -56.877 1.00 0.72 H new ATOM 0 HB2 GLU A 99 8.073 13.261 -56.879 1.00 0.88 H new ATOM 0 HB3 GLU A 99 7.656 13.912 -55.306 1.00 0.88 H new ATOM 0 HG2 GLU A 99 6.402 15.070 -57.044 1.00 1.19 H new ATOM 0 HG3 GLU A 99 7.505 16.184 -56.262 1.00 1.19 H new ATOM 1576 N TYR A 100 9.869 15.072 -53.644 1.00 0.57 N ATOM 1577 CA TYR A 100 10.007 15.996 -52.524 1.00 0.63 C ATOM 1578 C TYR A 100 11.231 16.892 -52.683 1.00 0.66 C ATOM 1579 O TYR A 100 11.195 18.064 -52.312 1.00 0.76 O ATOM 1580 CB TYR A 100 10.090 15.223 -51.202 1.00 0.67 C ATOM 1581 CG TYR A 100 10.372 16.090 -49.993 1.00 0.85 C ATOM 1582 CD1 TYR A 100 9.431 17.001 -49.529 1.00 0.98 C ATOM 1583 CD2 TYR A 100 11.580 15.991 -49.314 1.00 0.96 C ATOM 1584 CE1 TYR A 100 9.689 17.791 -48.423 1.00 1.17 C ATOM 1585 CE2 TYR A 100 11.844 16.776 -48.209 1.00 1.15 C ATOM 1586 CZ TYR A 100 10.896 17.675 -47.768 1.00 1.24 C ATOM 1587 OH TYR A 100 11.158 18.457 -46.667 1.00 1.46 O ATOM 0 H TYR A 100 9.830 14.090 -53.372 1.00 0.57 H new ATOM 0 HA TYR A 100 9.123 16.634 -52.512 1.00 0.63 H new ATOM 0 HB2 TYR A 100 9.151 14.693 -51.044 1.00 0.67 H new ATOM 0 HB3 TYR A 100 10.872 14.468 -51.284 1.00 0.67 H new ATOM 0 HD1 TYR A 100 8.484 17.094 -50.040 1.00 0.98 H new ATOM 0 HD2 TYR A 100 12.325 15.288 -49.656 1.00 0.96 H new ATOM 0 HE1 TYR A 100 8.948 18.495 -48.075 1.00 1.17 H new ATOM 0 HE2 TYR A 100 12.788 16.686 -47.693 1.00 1.15 H new ATOM 0 HH TYR A 100 10.784 18.032 -45.867 1.00 1.46 H new ATOM 1597 N ASP A 101 12.304 16.351 -53.253 1.00 0.66 N ATOM 1598 CA ASP A 101 13.547 17.106 -53.390 1.00 0.78 C ATOM 1599 C ASP A 101 13.349 18.330 -54.279 1.00 0.81 C ATOM 1600 O ASP A 101 13.908 19.390 -54.013 1.00 0.93 O ATOM 1601 CB ASP A 101 14.675 16.235 -53.946 1.00 0.88 C ATOM 1602 CG ASP A 101 16.006 16.970 -53.953 1.00 1.07 C ATOM 1603 OD1 ASP A 101 16.677 17.009 -52.896 1.00 1.23 O ATOM 1604 OD2 ASP A 101 16.386 17.519 -55.010 1.00 1.14 O ATOM 0 H ASP A 101 12.339 15.402 -53.625 1.00 0.66 H new ATOM 0 HA ASP A 101 13.832 17.439 -52.392 1.00 0.78 H new ATOM 0 HB2 ASP A 101 14.763 15.329 -53.347 1.00 0.88 H new ATOM 0 HB3 ASP A 101 14.427 15.923 -54.961 1.00 0.88 H new ATOM 1609 N LYS A 102 12.524 18.189 -55.315 1.00 0.75 N ATOM 1610 CA LYS A 102 12.228 19.306 -56.211 1.00 0.84 C ATOM 1611 C LYS A 102 11.450 20.388 -55.475 1.00 0.89 C ATOM 1612 O LYS A 102 11.607 21.579 -55.744 1.00 1.05 O ATOM 1613 CB LYS A 102 11.430 18.847 -57.437 1.00 0.88 C ATOM 1614 CG LYS A 102 12.290 18.373 -58.601 1.00 1.03 C ATOM 1615 CD LYS A 102 12.991 17.056 -58.309 1.00 1.09 C ATOM 1616 CE LYS A 102 12.005 15.906 -58.170 1.00 1.86 C ATOM 1617 NZ LYS A 102 11.107 15.790 -59.349 1.00 2.66 N ATOM 0 H LYS A 102 12.051 17.318 -55.554 1.00 0.75 H new ATOM 0 HA LYS A 102 13.181 19.711 -56.552 1.00 0.84 H new ATOM 0 HB2 LYS A 102 10.763 18.038 -57.140 1.00 0.88 H new ATOM 0 HB3 LYS A 102 10.801 19.670 -57.776 1.00 0.88 H new ATOM 0 HG2 LYS A 102 11.666 18.260 -59.487 1.00 1.03 H new ATOM 0 HG3 LYS A 102 13.035 19.134 -58.831 1.00 1.03 H new ATOM 0 HD2 LYS A 102 13.696 16.835 -59.110 1.00 1.09 H new ATOM 0 HD3 LYS A 102 13.571 17.150 -57.391 1.00 1.09 H new ATOM 0 HE2 LYS A 102 12.554 14.973 -58.040 1.00 1.86 H new ATOM 0 HE3 LYS A 102 11.405 16.051 -57.271 1.00 1.86 H new ATOM 0 HZ1 LYS A 102 10.806 14.801 -59.460 1.00 2.66 H new ATOM 0 HZ2 LYS A 102 10.271 16.392 -59.209 1.00 2.66 H new ATOM 0 HZ3 LYS A 102 11.615 16.096 -60.204 1.00 2.66 H new ATOM 1631 N LEU A 103 10.620 19.965 -54.534 1.00 0.83 N ATOM 1632 CA LEU A 103 9.822 20.894 -53.747 1.00 0.97 C ATOM 1633 C LEU A 103 10.721 21.721 -52.836 1.00 1.12 C ATOM 1634 O LEU A 103 10.604 22.947 -52.775 1.00 1.31 O ATOM 1635 CB LEU A 103 8.783 20.130 -52.919 1.00 0.98 C ATOM 1636 CG LEU A 103 7.869 19.200 -53.721 1.00 0.91 C ATOM 1637 CD1 LEU A 103 6.903 18.475 -52.797 1.00 1.01 C ATOM 1638 CD2 LEU A 103 7.108 19.975 -54.785 1.00 1.00 C ATOM 0 H LEU A 103 10.481 18.983 -54.296 1.00 0.83 H new ATOM 0 HA LEU A 103 9.299 21.568 -54.425 1.00 0.97 H new ATOM 0 HB2 LEU A 103 9.305 19.540 -52.165 1.00 0.98 H new ATOM 0 HB3 LEU A 103 8.164 20.852 -52.386 1.00 0.98 H new ATOM 0 HG LEU A 103 8.493 18.459 -54.221 1.00 0.91 H new ATOM 0 HD11 LEU A 103 6.261 17.818 -53.384 1.00 1.01 H new ATOM 0 HD12 LEU A 103 7.465 17.882 -52.075 1.00 1.01 H new ATOM 0 HD13 LEU A 103 6.289 19.204 -52.268 1.00 1.01 H new ATOM 0 HD21 LEU A 103 6.465 19.293 -55.342 1.00 1.00 H new ATOM 0 HD22 LEU A 103 6.497 20.742 -54.309 1.00 1.00 H new ATOM 0 HD23 LEU A 103 7.815 20.446 -55.468 1.00 1.00 H new