USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 480 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 99 THR OG1 : rot 69:sc= 1.16 USER MOD Set 1.2: A 106 ASN : amide:sc= 0.848 K(o=2,f=-5.7!) USER MOD Set 2.1: A 44 THR OG1 : rot -132:sc= 1.09 USER MOD Set 2.2: A 92 GLN : amide:sc= 0.225 K(o=1.3,f=-2.6) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 180:sc= -4.09! USER MOD Single : A 42 ASN : amide:sc=-0.00578 K(o=-0.0058,f=-0.89) USER MOD Single : A 43 LYS NZ :NH3+ -164:sc= -0.0375 (180deg=-0.33) USER MOD Single : A 47 SER OG : rot -74:sc= 1.23 USER MOD Single : A 48 LYS NZ :NH3+ -164:sc= -0.0238 (180deg=-0.304) USER MOD Single : A 49 HIS : no HD1:sc=-0.000627 X(o=-0.00063,f=-0.00063) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot -120:sc= 0 USER MOD Single : A 55 THR OG1 : rot 73:sc= -0.209 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.037) USER MOD Single : A 75 ASN : amide:sc= -1.34 K(o=-1.3,f=-2.7!) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 95 CYS SG : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 ASN : amide:sc= -0.0241 K(o=-0.024,f=-0.85) USER MOD Single : A 100 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 GLN : amide:sc= -3.89! C(o=-3.9!,f=-2.4!) USER MOD Single : A 102 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 110 THR OG1 : rot 180:sc= -0.0607 USER MOD ----------------------------------------------------------------- ATOM 373 N VAL A 38 -9.470 6.344 3.630 1.00 0.59 N ATOM 374 CA VAL A 38 -8.977 6.078 2.281 1.00 0.45 C ATOM 375 C VAL A 38 -7.467 6.294 2.217 1.00 0.36 C ATOM 376 O VAL A 38 -6.876 6.852 3.137 1.00 0.41 O ATOM 377 CB VAL A 38 -9.684 6.978 1.239 1.00 0.41 C ATOM 378 CG1 VAL A 38 -9.345 6.562 -0.185 1.00 0.35 C ATOM 379 CG2 VAL A 38 -11.180 6.946 1.441 1.00 0.54 C ATOM 0 HA VAL A 38 -9.201 5.038 2.042 1.00 0.45 H new ATOM 0 HB VAL A 38 -9.323 7.995 1.389 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -9.860 7.217 -0.888 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -8.269 6.638 -0.340 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -9.663 5.532 -0.349 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.661 7.584 0.700 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -11.541 5.924 1.328 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -11.420 7.307 2.441 1.00 0.54 H new ATOM 389 N TYR A 39 -6.843 5.829 1.149 1.00 0.31 N ATOM 390 CA TYR A 39 -5.416 6.017 0.961 1.00 0.28 C ATOM 391 C TYR A 39 -5.122 6.507 -0.451 1.00 0.24 C ATOM 392 O TYR A 39 -5.742 6.064 -1.417 1.00 0.28 O ATOM 393 CB TYR A 39 -4.657 4.716 1.224 1.00 0.33 C ATOM 394 CG TYR A 39 -4.910 4.115 2.590 1.00 0.34 C ATOM 395 CD1 TYR A 39 -6.002 3.288 2.823 1.00 0.75 C ATOM 396 CD2 TYR A 39 -4.056 4.385 3.652 1.00 0.53 C ATOM 397 CE1 TYR A 39 -6.233 2.747 4.076 1.00 0.78 C ATOM 398 CE2 TYR A 39 -4.282 3.850 4.903 1.00 0.57 C ATOM 399 CZ TYR A 39 -5.380 2.989 5.092 1.00 0.46 C ATOM 400 OH TYR A 39 -5.595 2.507 6.366 1.00 0.52 O ATOM 0 H TYR A 39 -7.304 5.317 0.397 1.00 0.31 H new ATOM 0 HA TYR A 39 -5.081 6.769 1.675 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -4.933 3.987 0.462 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -3.589 4.903 1.114 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -6.681 3.064 2.014 1.00 0.75 H new ATOM 0 HD2 TYR A 39 -3.200 5.025 3.495 1.00 0.53 H new ATOM 0 HE1 TYR A 39 -7.102 2.127 4.241 1.00 0.78 H new ATOM 0 HE2 TYR A 39 -3.625 4.088 5.727 1.00 0.57 H new ATOM 0 HH TYR A 39 -4.863 2.792 6.952 1.00 0.52 H new ATOM 410 N CYS A 40 -4.186 7.428 -0.560 1.00 0.22 N ATOM 411 CA CYS A 40 -3.801 7.985 -1.844 1.00 0.22 C ATOM 412 C CYS A 40 -2.347 7.681 -2.148 1.00 0.22 C ATOM 413 O CYS A 40 -1.449 8.320 -1.609 1.00 0.30 O ATOM 414 CB CYS A 40 -3.998 9.493 -1.837 1.00 0.30 C ATOM 415 SG CYS A 40 -3.584 10.288 -3.415 1.00 0.82 S ATOM 0 H CYS A 40 -3.672 7.811 0.234 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.429 7.531 -2.611 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -5.036 9.714 -1.590 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -3.383 9.928 -1.049 1.00 0.30 H new ATOM 0 HG CYS A 40 -3.783 11.569 -3.321 1.00 0.82 H new ATOM 420 N CYS A 41 -2.105 6.722 -3.014 1.00 0.18 N ATOM 421 CA CYS A 41 -0.748 6.345 -3.337 1.00 0.21 C ATOM 422 C CYS A 41 -0.365 6.990 -4.650 1.00 0.22 C ATOM 423 O CYS A 41 -1.099 6.912 -5.634 1.00 0.24 O ATOM 424 CB CYS A 41 -0.612 4.821 -3.426 1.00 0.20 C ATOM 425 SG CYS A 41 -1.190 3.897 -1.951 1.00 0.24 S ATOM 0 H CYS A 41 -2.826 6.192 -3.504 1.00 0.18 H new ATOM 0 HA CYS A 41 -0.078 6.689 -2.549 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -1.171 4.473 -4.295 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.435 4.575 -3.601 1.00 0.20 H new ATOM 430 N ASN A 42 0.782 7.653 -4.652 1.00 0.25 N ATOM 431 CA ASN A 42 1.286 8.319 -5.847 1.00 0.30 C ATOM 432 C ASN A 42 1.479 7.299 -6.955 1.00 0.26 C ATOM 433 O ASN A 42 1.457 7.625 -8.141 1.00 0.32 O ATOM 434 CB ASN A 42 2.597 9.031 -5.529 1.00 0.38 C ATOM 435 CG ASN A 42 2.408 10.203 -4.578 1.00 1.21 C ATOM 436 OD1 ASN A 42 1.362 10.855 -4.569 1.00 2.08 O ATOM 437 ND2 ASN A 42 3.416 10.474 -3.764 1.00 1.79 N ATOM 0 H ASN A 42 1.385 7.745 -3.835 1.00 0.25 H new ATOM 0 HA ASN A 42 0.565 9.064 -6.183 1.00 0.30 H new ATOM 0 HB2 ASN A 42 3.296 8.319 -5.089 1.00 0.38 H new ATOM 0 HB3 ASN A 42 3.047 9.388 -6.455 1.00 0.38 H new ATOM 0 HD21 ASN A 42 3.342 11.245 -3.100 1.00 1.79 H new ATOM 0 HD22 ASN A 42 4.266 9.912 -3.801 1.00 1.79 H new ATOM 444 N LYS A 43 1.659 6.058 -6.523 1.00 0.22 N ATOM 445 CA LYS A 43 1.734 4.889 -7.382 1.00 0.20 C ATOM 446 C LYS A 43 1.487 3.662 -6.517 1.00 0.18 C ATOM 447 O LYS A 43 2.001 3.586 -5.403 1.00 0.27 O ATOM 448 CB LYS A 43 3.116 4.780 -8.046 1.00 0.26 C ATOM 449 CG LYS A 43 3.266 5.563 -9.344 1.00 0.80 C ATOM 450 CD LYS A 43 2.505 4.912 -10.491 1.00 1.17 C ATOM 451 CE LYS A 43 3.133 3.589 -10.908 1.00 1.79 C ATOM 452 NZ LYS A 43 4.525 3.762 -11.402 1.00 2.58 N ATOM 0 H LYS A 43 1.760 5.833 -5.533 1.00 0.22 H new ATOM 0 HA LYS A 43 0.989 4.968 -8.174 1.00 0.20 H new ATOM 0 HB2 LYS A 43 3.871 5.127 -7.340 1.00 0.26 H new ATOM 0 HB3 LYS A 43 3.325 3.729 -8.246 1.00 0.26 H new ATOM 0 HG2 LYS A 43 2.903 6.580 -9.198 1.00 0.80 H new ATOM 0 HG3 LYS A 43 4.322 5.636 -9.604 1.00 0.80 H new ATOM 0 HD2 LYS A 43 1.470 4.745 -10.192 1.00 1.17 H new ATOM 0 HD3 LYS A 43 2.485 5.590 -11.345 1.00 1.17 H new ATOM 0 HE2 LYS A 43 3.132 2.904 -10.060 1.00 1.79 H new ATOM 0 HE3 LYS A 43 2.526 3.130 -11.689 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 4.818 2.909 -11.920 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 4.568 4.585 -12.037 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 5.163 3.913 -10.595 1.00 2.58 H new ATOM 466 N THR A 44 0.661 2.733 -6.963 1.00 0.15 N ATOM 467 CA THR A 44 0.587 1.456 -6.278 1.00 0.16 C ATOM 468 C THR A 44 1.611 0.494 -6.839 1.00 0.21 C ATOM 469 O THR A 44 2.075 0.643 -7.973 1.00 0.37 O ATOM 470 CB THR A 44 -0.801 0.816 -6.354 1.00 0.19 C ATOM 471 OG1 THR A 44 -1.273 0.809 -7.707 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.767 1.552 -5.446 1.00 0.21 C ATOM 0 H THR A 44 0.049 2.833 -7.773 1.00 0.15 H new ATOM 0 HA THR A 44 0.798 1.661 -5.228 1.00 0.16 H new ATOM 0 HB THR A 44 -0.733 -0.217 -6.014 1.00 0.19 H new ATOM 0 HG1 THR A 44 -2.194 1.144 -7.734 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.751 1.087 -5.509 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.408 1.504 -4.418 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.837 2.594 -5.758 1.00 0.21 H new ATOM 480 N GLU A 45 1.954 -0.487 -6.043 1.00 0.14 N ATOM 481 CA GLU A 45 2.974 -1.441 -6.401 1.00 0.19 C ATOM 482 C GLU A 45 2.387 -2.843 -6.450 1.00 0.16 C ATOM 483 O GLU A 45 1.530 -3.200 -5.634 1.00 0.15 O ATOM 484 CB GLU A 45 4.116 -1.373 -5.392 1.00 0.27 C ATOM 485 CG GLU A 45 5.487 -1.143 -6.010 1.00 0.51 C ATOM 486 CD GLU A 45 5.767 -2.029 -7.206 1.00 0.56 C ATOM 487 OE1 GLU A 45 5.420 -1.637 -8.334 1.00 1.07 O ATOM 488 OE2 GLU A 45 6.320 -3.134 -7.016 1.00 1.12 O ATOM 0 H GLU A 45 1.534 -0.647 -5.128 1.00 0.14 H new ATOM 0 HA GLU A 45 3.363 -1.198 -7.390 1.00 0.19 H new ATOM 0 HB2 GLU A 45 3.911 -0.571 -4.683 1.00 0.27 H new ATOM 0 HB3 GLU A 45 4.138 -2.303 -4.824 1.00 0.27 H new ATOM 0 HG2 GLU A 45 5.569 -0.099 -6.314 1.00 0.51 H new ATOM 0 HG3 GLU A 45 6.252 -1.316 -5.253 1.00 0.51 H new ATOM 495 N ASP A 46 2.854 -3.622 -7.408 1.00 0.25 N ATOM 496 CA ASP A 46 2.362 -4.978 -7.630 1.00 0.27 C ATOM 497 C ASP A 46 2.843 -5.904 -6.521 1.00 0.28 C ATOM 498 O ASP A 46 3.989 -6.346 -6.532 1.00 0.34 O ATOM 499 CB ASP A 46 2.849 -5.490 -8.989 1.00 0.40 C ATOM 500 CG ASP A 46 2.355 -6.887 -9.309 1.00 1.08 C ATOM 501 OD1 ASP A 46 2.973 -7.861 -8.830 1.00 1.77 O ATOM 502 OD2 ASP A 46 1.342 -7.021 -10.022 1.00 1.40 O ATOM 0 H ASP A 46 3.586 -3.336 -8.058 1.00 0.25 H new ATOM 0 HA ASP A 46 1.272 -4.963 -7.622 1.00 0.27 H new ATOM 0 HB2 ASP A 46 2.516 -4.806 -9.769 1.00 0.40 H new ATOM 0 HB3 ASP A 46 3.939 -5.484 -9.004 1.00 0.40 H new ATOM 507 N SER A 47 1.960 -6.201 -5.571 1.00 0.28 N ATOM 508 CA SER A 47 2.343 -6.949 -4.374 1.00 0.37 C ATOM 509 C SER A 47 2.721 -8.400 -4.682 1.00 0.49 C ATOM 510 O SER A 47 3.176 -9.130 -3.801 1.00 0.68 O ATOM 511 CB SER A 47 1.213 -6.923 -3.349 1.00 0.48 C ATOM 512 OG SER A 47 0.135 -7.755 -3.742 1.00 0.92 O ATOM 0 H SER A 47 0.976 -5.936 -5.605 1.00 0.28 H new ATOM 0 HA SER A 47 3.227 -6.458 -3.967 1.00 0.37 H new ATOM 0 HB2 SER A 47 1.592 -7.250 -2.380 1.00 0.48 H new ATOM 0 HB3 SER A 47 0.858 -5.900 -3.224 1.00 0.48 H new ATOM 0 HG SER A 47 -0.358 -7.328 -4.474 1.00 0.92 H new ATOM 518 N LYS A 48 2.527 -8.819 -5.920 1.00 0.43 N ATOM 519 CA LYS A 48 2.867 -10.165 -6.325 1.00 0.54 C ATOM 520 C LYS A 48 4.366 -10.260 -6.529 1.00 0.67 C ATOM 521 O LYS A 48 5.011 -11.238 -6.151 1.00 0.90 O ATOM 522 CB LYS A 48 2.146 -10.554 -7.622 1.00 0.52 C ATOM 523 CG LYS A 48 0.638 -10.515 -7.535 1.00 0.55 C ATOM 524 CD LYS A 48 0.108 -9.097 -7.428 1.00 1.39 C ATOM 525 CE LYS A 48 -1.409 -9.050 -7.475 1.00 2.18 C ATOM 526 NZ LYS A 48 -1.946 -9.559 -8.765 1.00 2.77 N ATOM 0 H LYS A 48 2.134 -8.241 -6.663 1.00 0.43 H new ATOM 0 HA LYS A 48 2.549 -10.853 -5.541 1.00 0.54 H new ATOM 0 HB2 LYS A 48 2.469 -9.883 -8.418 1.00 0.52 H new ATOM 0 HB3 LYS A 48 2.455 -11.559 -7.907 1.00 0.52 H new ATOM 0 HG2 LYS A 48 0.212 -10.995 -8.416 1.00 0.55 H new ATOM 0 HG3 LYS A 48 0.310 -11.090 -6.669 1.00 0.55 H new ATOM 0 HD2 LYS A 48 0.456 -8.650 -6.497 1.00 1.39 H new ATOM 0 HD3 LYS A 48 0.514 -8.496 -8.241 1.00 1.39 H new ATOM 0 HE2 LYS A 48 -1.815 -9.643 -6.655 1.00 2.18 H new ATOM 0 HE3 LYS A 48 -1.744 -8.024 -7.323 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 -2.938 -9.265 -8.868 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 -1.387 -9.171 -9.551 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 -1.889 -10.597 -8.779 1.00 2.77 H new ATOM 540 N HIS A 49 4.909 -9.215 -7.131 1.00 0.61 N ATOM 541 CA HIS A 49 6.318 -9.145 -7.466 1.00 0.79 C ATOM 542 C HIS A 49 6.802 -7.708 -7.366 1.00 0.60 C ATOM 543 O HIS A 49 7.100 -7.073 -8.380 1.00 0.62 O ATOM 544 CB HIS A 49 6.555 -9.662 -8.882 1.00 1.05 C ATOM 545 CG HIS A 49 6.514 -11.154 -9.004 1.00 1.41 C ATOM 546 ND1 HIS A 49 7.622 -11.953 -8.826 1.00 1.95 N ATOM 547 CD2 HIS A 49 5.489 -11.994 -9.276 1.00 1.48 C ATOM 548 CE1 HIS A 49 7.280 -13.217 -8.986 1.00 2.33 C ATOM 549 NE2 HIS A 49 5.992 -13.269 -9.258 1.00 2.03 N ATOM 0 H HIS A 49 4.379 -8.387 -7.402 1.00 0.61 H new ATOM 0 HA HIS A 49 6.872 -9.767 -6.763 1.00 0.79 H new ATOM 0 HB2 HIS A 49 5.803 -9.233 -9.544 1.00 1.05 H new ATOM 0 HB3 HIS A 49 7.525 -9.306 -9.229 1.00 1.05 H new ATOM 0 HD2 HIS A 49 4.465 -11.712 -9.471 1.00 1.48 H new ATOM 0 HE1 HIS A 49 7.944 -14.066 -8.907 1.00 2.33 H new ATOM 0 HE2 HIS A 49 5.456 -14.120 -9.428 1.00 2.03 H new ATOM 558 N LEU A 50 6.852 -7.203 -6.143 1.00 0.50 N ATOM 559 CA LEU A 50 7.287 -5.847 -5.870 1.00 0.37 C ATOM 560 C LEU A 50 8.644 -5.540 -6.480 1.00 0.36 C ATOM 561 O LEU A 50 9.472 -6.431 -6.697 1.00 0.44 O ATOM 562 CB LEU A 50 7.383 -5.618 -4.365 1.00 0.40 C ATOM 563 CG LEU A 50 6.063 -5.544 -3.599 1.00 0.45 C ATOM 564 CD1 LEU A 50 5.090 -4.622 -4.298 1.00 1.04 C ATOM 565 CD2 LEU A 50 5.465 -6.919 -3.384 1.00 1.16 C ATOM 0 H LEU A 50 6.590 -7.728 -5.309 1.00 0.50 H new ATOM 0 HA LEU A 50 6.544 -5.187 -6.319 1.00 0.37 H new ATOM 0 HB2 LEU A 50 7.982 -6.421 -3.936 1.00 0.40 H new ATOM 0 HB3 LEU A 50 7.928 -4.689 -4.196 1.00 0.40 H new ATOM 0 HG LEU A 50 6.272 -5.129 -2.613 1.00 0.45 H new ATOM 0 HD11 LEU A 50 4.157 -4.584 -3.736 1.00 1.04 H new ATOM 0 HD12 LEU A 50 5.517 -3.621 -4.360 1.00 1.04 H new ATOM 0 HD13 LEU A 50 4.893 -4.995 -5.303 1.00 1.04 H new ATOM 0 HD21 LEU A 50 4.527 -6.826 -2.836 1.00 1.16 H new ATOM 0 HD22 LEU A 50 5.276 -7.389 -4.349 1.00 1.16 H new ATOM 0 HD23 LEU A 50 6.161 -7.533 -2.812 1.00 1.16 H new ATOM 577 N ASP A 51 8.848 -4.265 -6.760 1.00 0.36 N ATOM 578 CA ASP A 51 10.152 -3.751 -7.138 1.00 0.44 C ATOM 579 C ASP A 51 11.137 -4.063 -6.030 1.00 0.37 C ATOM 580 O ASP A 51 10.760 -4.061 -4.863 1.00 0.35 O ATOM 581 CB ASP A 51 10.069 -2.239 -7.322 1.00 0.59 C ATOM 582 CG ASP A 51 11.307 -1.660 -7.974 1.00 1.01 C ATOM 583 OD1 ASP A 51 12.255 -1.299 -7.242 1.00 1.81 O ATOM 584 OD2 ASP A 51 11.335 -1.550 -9.219 1.00 1.28 O ATOM 0 H ASP A 51 8.114 -3.557 -6.732 1.00 0.36 H new ATOM 0 HA ASP A 51 10.476 -4.213 -8.071 1.00 0.44 H new ATOM 0 HB2 ASP A 51 9.197 -1.999 -7.930 1.00 0.59 H new ATOM 0 HB3 ASP A 51 9.920 -1.767 -6.351 1.00 0.59 H new ATOM 589 N LYS A 52 12.392 -4.320 -6.378 1.00 0.38 N ATOM 590 CA LYS A 52 13.388 -4.664 -5.371 1.00 0.36 C ATOM 591 C LYS A 52 13.538 -3.544 -4.353 1.00 0.30 C ATOM 592 O LYS A 52 13.904 -3.790 -3.207 1.00 0.30 O ATOM 593 CB LYS A 52 14.752 -4.957 -5.990 1.00 0.47 C ATOM 594 CG LYS A 52 14.745 -6.062 -7.041 1.00 1.21 C ATOM 595 CD LYS A 52 14.104 -7.345 -6.531 1.00 2.20 C ATOM 596 CE LYS A 52 14.821 -7.906 -5.313 1.00 2.80 C ATOM 597 NZ LYS A 52 14.213 -9.185 -4.859 1.00 3.23 N ATOM 0 H LYS A 52 12.741 -4.297 -7.336 1.00 0.38 H new ATOM 0 HA LYS A 52 13.030 -5.567 -4.877 1.00 0.36 H new ATOM 0 HB2 LYS A 52 15.135 -4.043 -6.444 1.00 0.47 H new ATOM 0 HB3 LYS A 52 15.446 -5.233 -5.196 1.00 0.47 H new ATOM 0 HG2 LYS A 52 14.207 -5.716 -7.924 1.00 1.21 H new ATOM 0 HG3 LYS A 52 15.769 -6.270 -7.353 1.00 1.21 H new ATOM 0 HD2 LYS A 52 13.061 -7.152 -6.279 1.00 2.20 H new ATOM 0 HD3 LYS A 52 14.107 -8.090 -7.326 1.00 2.20 H new ATOM 0 HE2 LYS A 52 15.872 -8.067 -5.551 1.00 2.80 H new ATOM 0 HE3 LYS A 52 14.786 -7.178 -4.502 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 14.728 -9.538 -4.027 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 13.216 -9.026 -4.608 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 14.269 -9.887 -5.624 1.00 3.23 H new ATOM 611 N GLY A 53 13.259 -2.319 -4.778 1.00 0.34 N ATOM 612 CA GLY A 53 13.304 -1.197 -3.867 1.00 0.31 C ATOM 613 C GLY A 53 12.179 -1.251 -2.862 1.00 0.27 C ATOM 614 O GLY A 53 12.363 -0.923 -1.695 1.00 0.25 O ATOM 0 H GLY A 53 13.003 -2.084 -5.737 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.260 -1.191 -3.344 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.244 -0.267 -4.432 1.00 0.31 H new ATOM 618 N THR A 54 11.016 -1.700 -3.314 1.00 0.27 N ATOM 619 CA THR A 54 9.854 -1.811 -2.451 1.00 0.25 C ATOM 620 C THR A 54 9.941 -3.073 -1.614 1.00 0.20 C ATOM 621 O THR A 54 9.677 -3.052 -0.409 1.00 0.17 O ATOM 622 CB THR A 54 8.547 -1.812 -3.265 1.00 0.29 C ATOM 623 OG1 THR A 54 8.545 -0.704 -4.172 1.00 0.36 O ATOM 624 CG2 THR A 54 7.334 -1.727 -2.349 1.00 0.25 C ATOM 0 H THR A 54 10.855 -1.994 -4.277 1.00 0.27 H new ATOM 0 HA THR A 54 9.844 -0.941 -1.794 1.00 0.25 H new ATOM 0 HB THR A 54 8.490 -2.746 -3.824 1.00 0.29 H new ATOM 0 HG1 THR A 54 7.780 -0.123 -3.978 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.424 -1.729 -2.949 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.326 -2.584 -1.675 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.382 -0.807 -1.766 1.00 0.25 H new ATOM 632 N THR A 55 10.326 -4.168 -2.256 1.00 0.22 N ATOM 633 CA THR A 55 10.620 -5.405 -1.553 1.00 0.21 C ATOM 634 C THR A 55 11.613 -5.136 -0.426 1.00 0.19 C ATOM 635 O THR A 55 11.532 -5.727 0.653 1.00 0.19 O ATOM 636 CB THR A 55 11.207 -6.457 -2.515 1.00 0.26 C ATOM 637 OG1 THR A 55 10.268 -6.744 -3.556 1.00 0.30 O ATOM 638 CG2 THR A 55 11.564 -7.738 -1.777 1.00 0.29 C ATOM 0 H THR A 55 10.442 -4.222 -3.268 1.00 0.22 H new ATOM 0 HA THR A 55 9.689 -5.793 -1.138 1.00 0.21 H new ATOM 0 HB THR A 55 12.119 -6.047 -2.949 1.00 0.26 H new ATOM 0 HG1 THR A 55 10.232 -5.990 -4.181 1.00 0.30 H new ATOM 0 HG21 THR A 55 11.975 -8.461 -2.481 1.00 0.29 H new ATOM 0 HG22 THR A 55 12.304 -7.520 -1.007 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.669 -8.152 -1.313 1.00 0.29 H new ATOM 646 N ALA A 56 12.540 -4.224 -0.687 1.00 0.19 N ATOM 647 CA ALA A 56 13.506 -3.801 0.315 1.00 0.20 C ATOM 648 C ALA A 56 12.823 -3.234 1.556 1.00 0.18 C ATOM 649 O ALA A 56 13.090 -3.693 2.664 1.00 0.20 O ATOM 650 CB ALA A 56 14.458 -2.778 -0.276 1.00 0.23 C ATOM 0 H ALA A 56 12.643 -3.761 -1.590 1.00 0.19 H new ATOM 0 HA ALA A 56 14.070 -4.681 0.624 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.177 -2.469 0.483 1.00 0.23 H new ATOM 0 HB2 ALA A 56 14.989 -3.220 -1.120 1.00 0.23 H new ATOM 0 HB3 ALA A 56 13.894 -1.910 -0.617 1.00 0.23 H new ATOM 656 N LEU A 57 11.939 -2.246 1.371 1.00 0.16 N ATOM 657 CA LEU A 57 11.250 -1.611 2.502 1.00 0.15 C ATOM 658 C LEU A 57 10.475 -2.641 3.289 1.00 0.14 C ATOM 659 O LEU A 57 10.522 -2.679 4.516 1.00 0.16 O ATOM 660 CB LEU A 57 10.256 -0.534 2.060 1.00 0.18 C ATOM 661 CG LEU A 57 10.817 0.682 1.326 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.335 0.740 1.410 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.352 0.659 -0.116 1.00 0.24 C ATOM 0 H LEU A 57 11.685 -1.871 0.457 1.00 0.16 H new ATOM 0 HA LEU A 57 12.030 -1.149 3.107 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.515 -1.005 1.414 1.00 0.18 H new ATOM 0 HB3 LEU A 57 9.728 -0.179 2.945 1.00 0.18 H new ATOM 0 HG LEU A 57 10.440 1.583 1.810 1.00 0.22 H new ATOM 0 HD11 LEU A 57 12.696 1.619 0.876 1.00 0.23 H new ATOM 0 HD12 LEU A 57 12.640 0.800 2.455 1.00 0.23 H new ATOM 0 HD13 LEU A 57 12.759 -0.158 0.960 1.00 0.23 H new ATOM 0 HD21 LEU A 57 10.752 1.527 -0.641 1.00 0.24 H new ATOM 0 HD22 LEU A 57 10.706 -0.252 -0.598 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.263 0.686 -0.148 1.00 0.24 H new ATOM 675 N LEU A 58 9.750 -3.466 2.559 1.00 0.12 N ATOM 676 CA LEU A 58 8.950 -4.512 3.162 1.00 0.13 C ATOM 677 C LEU A 58 9.830 -5.435 3.982 1.00 0.15 C ATOM 678 O LEU A 58 9.492 -5.791 5.108 1.00 0.18 O ATOM 679 CB LEU A 58 8.228 -5.299 2.079 1.00 0.15 C ATOM 680 CG LEU A 58 7.430 -4.440 1.091 1.00 0.15 C ATOM 681 CD1 LEU A 58 6.823 -5.307 0.009 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.340 -3.659 1.808 1.00 0.18 C ATOM 0 H LEU A 58 9.699 -3.431 1.541 1.00 0.12 H new ATOM 0 HA LEU A 58 8.211 -4.058 3.822 1.00 0.13 H new ATOM 0 HB2 LEU A 58 8.961 -5.883 1.523 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.550 -6.008 2.554 1.00 0.15 H new ATOM 0 HG LEU A 58 8.116 -3.729 0.631 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.260 -4.682 -0.684 1.00 0.17 H new ATOM 0 HD12 LEU A 58 7.616 -5.824 -0.531 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.155 -6.040 0.462 1.00 0.17 H new ATOM 0 HD21 LEU A 58 5.788 -3.058 1.086 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.658 -4.353 2.299 1.00 0.18 H new ATOM 0 HD23 LEU A 58 6.792 -3.006 2.554 1.00 0.18 H new ATOM 694 N GLY A 59 10.967 -5.809 3.411 1.00 0.16 N ATOM 695 CA GLY A 59 11.939 -6.602 4.135 1.00 0.21 C ATOM 696 C GLY A 59 12.461 -5.905 5.387 1.00 0.22 C ATOM 697 O GLY A 59 12.774 -6.562 6.380 1.00 0.26 O ATOM 0 H GLY A 59 11.234 -5.576 2.455 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.487 -7.553 4.417 1.00 0.21 H new ATOM 0 HA3 GLY A 59 12.777 -6.830 3.476 1.00 0.21 H new ATOM 701 N LEU A 60 12.560 -4.572 5.339 1.00 0.20 N ATOM 702 CA LEU A 60 13.005 -3.785 6.494 1.00 0.23 C ATOM 703 C LEU A 60 12.013 -3.925 7.635 1.00 0.22 C ATOM 704 O LEU A 60 12.381 -4.085 8.800 1.00 0.31 O ATOM 705 CB LEU A 60 13.117 -2.295 6.139 1.00 0.24 C ATOM 706 CG LEU A 60 13.977 -1.959 4.924 1.00 0.28 C ATOM 707 CD1 LEU A 60 14.188 -0.457 4.821 1.00 0.34 C ATOM 708 CD2 LEU A 60 15.302 -2.694 4.999 1.00 0.34 C ATOM 0 H LEU A 60 12.338 -4.016 4.513 1.00 0.20 H new ATOM 0 HA LEU A 60 13.984 -4.163 6.790 1.00 0.23 H new ATOM 0 HB2 LEU A 60 12.113 -1.906 5.967 1.00 0.24 H new ATOM 0 HB3 LEU A 60 13.520 -1.766 7.002 1.00 0.24 H new ATOM 0 HG LEU A 60 13.458 -2.287 4.024 1.00 0.28 H new ATOM 0 HD11 LEU A 60 14.803 -0.235 3.949 1.00 0.34 H new ATOM 0 HD12 LEU A 60 13.223 0.040 4.720 1.00 0.34 H new ATOM 0 HD13 LEU A 60 14.689 -0.097 5.720 1.00 0.34 H new ATOM 0 HD21 LEU A 60 15.906 -2.445 4.126 1.00 0.34 H new ATOM 0 HD22 LEU A 60 15.832 -2.397 5.904 1.00 0.34 H new ATOM 0 HD23 LEU A 60 15.121 -3.769 5.021 1.00 0.34 H new ATOM 720 N LEU A 61 10.749 -3.850 7.273 1.00 0.19 N ATOM 721 CA LEU A 61 9.653 -3.909 8.231 1.00 0.23 C ATOM 722 C LEU A 61 9.253 -5.351 8.513 1.00 0.27 C ATOM 723 O LEU A 61 8.345 -5.617 9.302 1.00 0.36 O ATOM 724 CB LEU A 61 8.463 -3.131 7.681 1.00 0.24 C ATOM 725 CG LEU A 61 8.774 -1.689 7.293 1.00 0.22 C ATOM 726 CD1 LEU A 61 7.986 -1.302 6.062 1.00 0.26 C ATOM 727 CD2 LEU A 61 8.454 -0.742 8.434 1.00 0.27 C ATOM 0 H LEU A 61 10.447 -3.746 6.304 1.00 0.19 H new ATOM 0 HA LEU A 61 9.981 -3.463 9.170 1.00 0.23 H new ATOM 0 HB2 LEU A 61 8.076 -3.654 6.806 1.00 0.24 H new ATOM 0 HB3 LEU A 61 7.669 -3.130 8.428 1.00 0.24 H new ATOM 0 HG LEU A 61 9.839 -1.615 7.074 1.00 0.22 H new ATOM 0 HD11 LEU A 61 8.215 -0.271 5.793 1.00 0.26 H new ATOM 0 HD12 LEU A 61 8.255 -1.961 5.236 1.00 0.26 H new ATOM 0 HD13 LEU A 61 6.920 -1.395 6.268 1.00 0.26 H new ATOM 0 HD21 LEU A 61 8.684 0.280 8.134 1.00 0.27 H new ATOM 0 HD22 LEU A 61 7.396 -0.818 8.684 1.00 0.27 H new ATOM 0 HD23 LEU A 61 9.052 -1.007 9.306 1.00 0.27 H new ATOM 739 N ASN A 62 9.934 -6.271 7.835 1.00 0.24 N ATOM 740 CA ASN A 62 9.735 -7.708 8.014 1.00 0.30 C ATOM 741 C ASN A 62 8.345 -8.128 7.562 1.00 0.28 C ATOM 742 O ASN A 62 7.716 -9.006 8.159 1.00 0.34 O ATOM 743 CB ASN A 62 9.972 -8.130 9.465 1.00 0.41 C ATOM 744 CG ASN A 62 11.411 -7.941 9.903 1.00 1.11 C ATOM 745 OD1 ASN A 62 11.779 -6.893 10.437 1.00 1.89 O ATOM 746 ND2 ASN A 62 12.236 -8.956 9.692 1.00 1.87 N ATOM 0 H ASN A 62 10.645 -6.040 7.141 1.00 0.24 H new ATOM 0 HA ASN A 62 10.470 -8.217 7.390 1.00 0.30 H new ATOM 0 HB2 ASN A 62 9.319 -7.551 10.118 1.00 0.41 H new ATOM 0 HB3 ASN A 62 9.695 -9.178 9.584 1.00 0.41 H new ATOM 0 HD21 ASN A 62 13.214 -8.886 9.975 1.00 1.87 H new ATOM 0 HD22 ASN A 62 11.894 -9.807 9.247 1.00 1.87 H new ATOM 753 N ILE A 63 7.869 -7.487 6.508 1.00 0.23 N ATOM 754 CA ILE A 63 6.601 -7.837 5.907 1.00 0.24 C ATOM 755 C ILE A 63 6.795 -9.004 4.960 1.00 0.24 C ATOM 756 O ILE A 63 7.829 -9.118 4.302 1.00 0.23 O ATOM 757 CB ILE A 63 6.007 -6.641 5.137 1.00 0.22 C ATOM 758 CG1 ILE A 63 5.823 -5.467 6.088 1.00 0.24 C ATOM 759 CG2 ILE A 63 4.679 -7.013 4.487 1.00 0.26 C ATOM 760 CD1 ILE A 63 5.704 -4.149 5.376 1.00 0.22 C ATOM 0 H ILE A 63 8.351 -6.714 6.049 1.00 0.23 H new ATOM 0 HA ILE A 63 5.907 -8.114 6.701 1.00 0.24 H new ATOM 0 HB ILE A 63 6.697 -6.358 4.342 1.00 0.22 H new ATOM 0 HG12 ILE A 63 4.929 -5.631 6.690 1.00 0.24 H new ATOM 0 HG13 ILE A 63 6.668 -5.427 6.776 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.282 -6.151 3.951 1.00 0.26 H new ATOM 0 HG22 ILE A 63 4.834 -7.835 3.789 1.00 0.26 H new ATOM 0 HG23 ILE A 63 3.970 -7.319 5.257 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.575 -3.351 6.107 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.608 -3.966 4.795 1.00 0.22 H new ATOM 0 HD13 ILE A 63 4.843 -4.173 4.708 1.00 0.22 H new ATOM 772 N LYS A 64 5.803 -9.864 4.893 1.00 0.29 N ATOM 773 CA LYS A 64 5.886 -11.040 4.055 1.00 0.31 C ATOM 774 C LYS A 64 5.144 -10.794 2.747 1.00 0.29 C ATOM 775 O LYS A 64 3.936 -10.558 2.731 1.00 0.31 O ATOM 776 CB LYS A 64 5.347 -12.282 4.790 1.00 0.41 C ATOM 777 CG LYS A 64 3.987 -12.101 5.459 1.00 0.87 C ATOM 778 CD LYS A 64 4.088 -11.424 6.820 1.00 0.85 C ATOM 779 CE LYS A 64 2.717 -11.244 7.449 1.00 1.65 C ATOM 780 NZ LYS A 64 2.779 -10.451 8.705 1.00 2.22 N ATOM 0 H LYS A 64 4.928 -9.771 5.409 1.00 0.29 H new ATOM 0 HA LYS A 64 6.933 -11.237 3.823 1.00 0.31 H new ATOM 0 HB2 LYS A 64 5.277 -13.104 4.078 1.00 0.41 H new ATOM 0 HB3 LYS A 64 6.071 -12.578 5.549 1.00 0.41 H new ATOM 0 HG2 LYS A 64 3.343 -11.508 4.810 1.00 0.87 H new ATOM 0 HG3 LYS A 64 3.512 -13.075 5.576 1.00 0.87 H new ATOM 0 HD2 LYS A 64 4.718 -12.021 7.480 1.00 0.85 H new ATOM 0 HD3 LYS A 64 4.571 -10.453 6.711 1.00 0.85 H new ATOM 0 HE2 LYS A 64 2.055 -10.748 6.739 1.00 1.65 H new ATOM 0 HE3 LYS A 64 2.283 -12.222 7.659 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 1.822 -10.352 9.101 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 3.390 -10.937 9.392 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 3.168 -9.508 8.502 1.00 2.22 H new ATOM 794 N ILE A 65 5.891 -10.848 1.654 1.00 0.26 N ATOM 795 CA ILE A 65 5.368 -10.533 0.332 1.00 0.25 C ATOM 796 C ILE A 65 4.393 -11.618 -0.143 1.00 0.29 C ATOM 797 O ILE A 65 3.457 -11.345 -0.897 1.00 0.27 O ATOM 798 CB ILE A 65 6.524 -10.347 -0.696 1.00 0.25 C ATOM 799 CG1 ILE A 65 7.238 -8.997 -0.501 1.00 0.24 C ATOM 800 CG2 ILE A 65 6.010 -10.428 -2.122 1.00 0.28 C ATOM 801 CD1 ILE A 65 7.959 -8.824 0.826 1.00 0.24 C ATOM 0 H ILE A 65 6.876 -11.111 1.658 1.00 0.26 H new ATOM 0 HA ILE A 65 4.823 -9.592 0.404 1.00 0.25 H new ATOM 0 HB ILE A 65 7.233 -11.156 -0.520 1.00 0.25 H new ATOM 0 HG12 ILE A 65 7.961 -8.868 -1.307 1.00 0.24 H new ATOM 0 HG13 ILE A 65 6.503 -8.199 -0.602 1.00 0.24 H new ATOM 0 HG21 ILE A 65 6.840 -10.294 -2.816 1.00 0.28 H new ATOM 0 HG22 ILE A 65 5.551 -11.402 -2.288 1.00 0.28 H new ATOM 0 HG23 ILE A 65 5.270 -9.645 -2.287 1.00 0.28 H new ATOM 0 HD11 ILE A 65 8.427 -7.840 0.860 1.00 0.24 H new ATOM 0 HD12 ILE A 65 7.243 -8.914 1.643 1.00 0.24 H new ATOM 0 HD13 ILE A 65 8.724 -9.594 0.927 1.00 0.24 H new ATOM 813 N GLY A 66 4.594 -12.840 0.336 1.00 0.38 N ATOM 814 CA GLY A 66 3.744 -13.951 -0.057 1.00 0.46 C ATOM 815 C GLY A 66 2.363 -13.881 0.573 1.00 0.49 C ATOM 816 O GLY A 66 1.441 -14.577 0.147 1.00 0.57 O ATOM 0 H GLY A 66 5.335 -13.083 0.994 1.00 0.38 H new ATOM 0 HA2 GLY A 66 3.644 -13.961 -1.142 1.00 0.46 H new ATOM 0 HA3 GLY A 66 4.222 -14.888 0.228 1.00 0.46 H new ATOM 820 N ASP A 67 2.225 -13.052 1.596 1.00 0.47 N ATOM 821 CA ASP A 67 0.938 -12.851 2.252 1.00 0.52 C ATOM 822 C ASP A 67 0.140 -11.779 1.531 1.00 0.45 C ATOM 823 O ASP A 67 -1.088 -11.818 1.502 1.00 0.53 O ATOM 824 CB ASP A 67 1.143 -12.445 3.712 1.00 0.64 C ATOM 825 CG ASP A 67 -0.146 -12.043 4.407 1.00 0.75 C ATOM 826 OD1 ASP A 67 -0.896 -12.943 4.843 1.00 0.86 O ATOM 827 OD2 ASP A 67 -0.423 -10.830 4.507 1.00 0.85 O ATOM 0 H ASP A 67 2.989 -12.505 1.992 1.00 0.47 H new ATOM 0 HA ASP A 67 0.385 -13.790 2.218 1.00 0.52 H new ATOM 0 HB2 ASP A 67 1.596 -13.275 4.253 1.00 0.64 H new ATOM 0 HB3 ASP A 67 1.847 -11.614 3.756 1.00 0.64 H new ATOM 832 N LEU A 68 0.866 -10.850 0.924 1.00 0.36 N ATOM 833 CA LEU A 68 0.276 -9.680 0.286 1.00 0.32 C ATOM 834 C LEU A 68 -0.818 -10.061 -0.700 1.00 0.35 C ATOM 835 O LEU A 68 -0.698 -11.028 -1.454 1.00 0.46 O ATOM 836 CB LEU A 68 1.358 -8.872 -0.416 1.00 0.26 C ATOM 837 CG LEU A 68 2.446 -8.328 0.509 1.00 0.26 C ATOM 838 CD1 LEU A 68 3.466 -7.521 -0.274 1.00 0.27 C ATOM 839 CD2 LEU A 68 1.818 -7.488 1.604 1.00 0.35 C ATOM 0 H LEU A 68 1.883 -10.886 0.860 1.00 0.36 H new ATOM 0 HA LEU A 68 -0.185 -9.073 1.066 1.00 0.32 H new ATOM 0 HB2 LEU A 68 1.825 -9.498 -1.176 1.00 0.26 H new ATOM 0 HB3 LEU A 68 0.890 -8.036 -0.935 1.00 0.26 H new ATOM 0 HG LEU A 68 2.969 -9.167 0.968 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.231 -7.144 0.405 1.00 0.27 H new ATOM 0 HD12 LEU A 68 3.931 -8.156 -1.028 1.00 0.27 H new ATOM 0 HD13 LEU A 68 2.969 -6.683 -0.762 1.00 0.27 H new ATOM 0 HD21 LEU A 68 2.599 -7.103 2.260 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.276 -6.655 1.157 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.128 -8.102 2.183 1.00 0.35 H new ATOM 851 N LYS A 69 -1.885 -9.276 -0.683 1.00 0.33 N ATOM 852 CA LYS A 69 -3.087 -9.601 -1.437 1.00 0.40 C ATOM 853 C LYS A 69 -3.133 -8.885 -2.788 1.00 0.35 C ATOM 854 O LYS A 69 -2.776 -9.461 -3.813 1.00 0.62 O ATOM 855 CB LYS A 69 -4.348 -9.274 -0.620 1.00 0.48 C ATOM 856 CG LYS A 69 -4.533 -10.145 0.615 1.00 0.69 C ATOM 857 CD LYS A 69 -3.649 -9.702 1.770 1.00 1.45 C ATOM 858 CE LYS A 69 -3.577 -10.755 2.868 1.00 1.54 C ATOM 859 NZ LYS A 69 -4.918 -11.137 3.382 1.00 2.01 N ATOM 0 H LYS A 69 -1.943 -8.406 -0.153 1.00 0.33 H new ATOM 0 HA LYS A 69 -3.058 -10.673 -1.634 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -4.307 -8.229 -0.312 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -5.222 -9.383 -1.262 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -5.577 -10.113 0.926 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -4.307 -11.181 0.364 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -2.645 -9.495 1.400 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -4.034 -8.771 2.185 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -3.073 -11.642 2.483 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -2.971 -10.376 3.691 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -4.809 -11.751 4.214 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -5.444 -10.281 3.650 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -5.441 -11.647 2.642 1.00 2.01 H new ATOM 873 N ASP A 70 -3.563 -7.628 -2.785 1.00 0.22 N ATOM 874 CA ASP A 70 -3.775 -6.890 -4.029 1.00 0.18 C ATOM 875 C ASP A 70 -2.561 -6.052 -4.411 1.00 0.15 C ATOM 876 O ASP A 70 -1.659 -6.532 -5.095 1.00 0.21 O ATOM 877 CB ASP A 70 -5.013 -6.000 -3.913 1.00 0.23 C ATOM 878 CG ASP A 70 -6.303 -6.772 -4.107 1.00 0.69 C ATOM 879 OD1 ASP A 70 -6.817 -7.334 -3.115 1.00 1.07 O ATOM 880 OD2 ASP A 70 -6.813 -6.817 -5.246 1.00 1.09 O ATOM 0 H ASP A 70 -3.772 -7.098 -1.939 1.00 0.22 H new ATOM 0 HA ASP A 70 -3.930 -7.624 -4.820 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -5.023 -5.523 -2.933 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -4.955 -5.204 -4.655 1.00 0.23 H new ATOM 885 N LEU A 71 -2.540 -4.801 -3.982 1.00 0.14 N ATOM 886 CA LEU A 71 -1.400 -3.931 -4.236 1.00 0.13 C ATOM 887 C LEU A 71 -0.748 -3.502 -2.939 1.00 0.13 C ATOM 888 O LEU A 71 -1.265 -3.752 -1.849 1.00 0.15 O ATOM 889 CB LEU A 71 -1.804 -2.654 -4.986 1.00 0.12 C ATOM 890 CG LEU A 71 -2.193 -2.791 -6.457 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.410 -3.903 -7.137 1.00 0.15 C ATOM 892 CD2 LEU A 71 -3.696 -2.988 -6.593 1.00 0.12 C ATOM 0 H LEU A 71 -3.297 -4.364 -3.457 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.709 -4.513 -4.846 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.644 -2.205 -4.457 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -0.974 -1.950 -4.922 1.00 0.12 H new ATOM 0 HG LEU A 71 -1.931 -1.865 -6.969 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -1.711 -3.973 -8.182 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.344 -3.684 -7.081 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.613 -4.850 -6.636 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -3.956 -3.084 -7.647 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -3.994 -3.892 -6.062 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.215 -2.129 -6.168 1.00 0.12 H new ATOM 904 N VAL A 72 0.394 -2.862 -3.084 1.00 0.14 N ATOM 905 CA VAL A 72 1.013 -2.119 -2.002 1.00 0.14 C ATOM 906 C VAL A 72 1.148 -0.679 -2.485 1.00 0.14 C ATOM 907 O VAL A 72 0.848 -0.398 -3.642 1.00 0.16 O ATOM 908 CB VAL A 72 2.391 -2.707 -1.553 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.525 -4.172 -1.940 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.568 -1.892 -2.067 1.00 0.21 C ATOM 0 H VAL A 72 0.921 -2.841 -3.957 1.00 0.14 H new ATOM 0 HA VAL A 72 0.389 -2.184 -1.111 1.00 0.14 H new ATOM 0 HB VAL A 72 2.415 -2.643 -0.465 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.494 -4.548 -1.613 1.00 0.25 H new ATOM 0 HG12 VAL A 72 1.732 -4.748 -1.463 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.444 -4.271 -3.022 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.500 -2.344 -1.726 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.550 -1.875 -3.157 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.499 -0.873 -1.687 1.00 0.21 H new ATOM 920 N GLY A 73 1.553 0.227 -1.630 1.00 0.15 N ATOM 921 CA GLY A 73 1.666 1.608 -2.043 1.00 0.18 C ATOM 922 C GLY A 73 2.899 2.266 -1.487 1.00 0.22 C ATOM 923 O GLY A 73 3.149 2.187 -0.289 1.00 0.37 O ATOM 0 H GLY A 73 1.807 0.041 -0.660 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.688 1.660 -3.132 1.00 0.18 H new ATOM 0 HA3 GLY A 73 0.783 2.157 -1.715 1.00 0.18 H new ATOM 927 N LEU A 74 3.680 2.906 -2.346 1.00 0.15 N ATOM 928 CA LEU A 74 4.885 3.574 -1.888 1.00 0.15 C ATOM 929 C LEU A 74 4.622 5.062 -1.727 1.00 0.14 C ATOM 930 O LEU A 74 3.965 5.683 -2.570 1.00 0.16 O ATOM 931 CB LEU A 74 6.111 3.274 -2.796 1.00 0.20 C ATOM 932 CG LEU A 74 6.193 3.920 -4.200 1.00 0.22 C ATOM 933 CD1 LEU A 74 4.920 3.712 -4.997 1.00 0.24 C ATOM 934 CD2 LEU A 74 6.558 5.398 -4.120 1.00 0.29 C ATOM 0 H LEU A 74 3.503 2.976 -3.348 1.00 0.15 H new ATOM 0 HA LEU A 74 5.149 3.172 -0.910 1.00 0.15 H new ATOM 0 HB2 LEU A 74 7.005 3.570 -2.247 1.00 0.20 H new ATOM 0 HB3 LEU A 74 6.162 2.193 -2.930 1.00 0.20 H new ATOM 0 HG LEU A 74 6.995 3.410 -4.733 1.00 0.22 H new ATOM 0 HD11 LEU A 74 5.022 4.182 -5.975 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.741 2.644 -5.124 1.00 0.24 H new ATOM 0 HD13 LEU A 74 4.081 4.160 -4.465 1.00 0.24 H new ATOM 0 HD21 LEU A 74 6.606 5.816 -5.126 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.802 5.929 -3.542 1.00 0.29 H new ATOM 0 HD23 LEU A 74 7.528 5.507 -3.635 1.00 0.29 H new ATOM 946 N ASN A 75 5.110 5.606 -0.617 1.00 0.18 N ATOM 947 CA ASN A 75 4.880 7.002 -0.251 1.00 0.20 C ATOM 948 C ASN A 75 3.410 7.364 -0.422 1.00 0.22 C ATOM 949 O ASN A 75 3.059 8.352 -1.071 1.00 0.28 O ATOM 950 CB ASN A 75 5.766 7.948 -1.062 1.00 0.25 C ATOM 951 CG ASN A 75 7.246 7.745 -0.795 1.00 0.91 C ATOM 952 OD1 ASN A 75 7.937 7.028 -1.520 1.00 1.85 O ATOM 953 ND2 ASN A 75 7.737 8.352 0.272 1.00 0.92 N ATOM 0 H ASN A 75 5.677 5.091 0.057 1.00 0.18 H new ATOM 0 HA ASN A 75 5.148 7.118 0.799 1.00 0.20 H new ATOM 0 HB2 ASN A 75 5.570 7.800 -2.124 1.00 0.25 H new ATOM 0 HB3 ASN A 75 5.498 8.978 -0.829 1.00 0.25 H new ATOM 0 HD21 ASN A 75 8.720 8.234 0.519 1.00 0.92 H new ATOM 0 HD22 ASN A 75 7.133 8.938 0.848 1.00 0.92 H new ATOM 960 N CYS A 76 2.562 6.543 0.161 1.00 0.24 N ATOM 961 CA CYS A 76 1.130 6.692 0.048 1.00 0.28 C ATOM 962 C CYS A 76 0.628 7.629 1.135 1.00 0.33 C ATOM 963 O CYS A 76 1.192 7.692 2.228 1.00 0.39 O ATOM 964 CB CYS A 76 0.469 5.317 0.160 1.00 0.33 C ATOM 965 SG CYS A 76 -1.250 5.248 -0.432 1.00 1.12 S ATOM 0 H CYS A 76 2.851 5.748 0.731 1.00 0.24 H new ATOM 0 HA CYS A 76 0.874 7.123 -0.920 1.00 0.28 H new ATOM 0 HB2 CYS A 76 1.062 4.597 -0.404 1.00 0.33 H new ATOM 0 HB3 CYS A 76 0.492 5.002 1.203 1.00 0.33 H new ATOM 970 N SER A 77 -0.416 8.362 0.827 1.00 0.35 N ATOM 971 CA SER A 77 -0.955 9.351 1.739 1.00 0.39 C ATOM 972 C SER A 77 -2.300 8.892 2.283 1.00 0.38 C ATOM 973 O SER A 77 -3.284 8.836 1.546 1.00 0.37 O ATOM 974 CB SER A 77 -1.113 10.688 1.016 1.00 0.43 C ATOM 975 OG SER A 77 0.090 11.064 0.371 1.00 1.26 O ATOM 0 H SER A 77 -0.916 8.292 -0.059 1.00 0.35 H new ATOM 0 HA SER A 77 -0.265 9.473 2.574 1.00 0.39 H new ATOM 0 HB2 SER A 77 -1.915 10.615 0.282 1.00 0.43 H new ATOM 0 HB3 SER A 77 -1.403 11.459 1.730 1.00 0.43 H new ATOM 0 HG SER A 77 -0.038 11.922 -0.086 1.00 1.26 H new ATOM 981 N PRO A 78 -2.360 8.522 3.566 1.00 0.44 N ATOM 982 CA PRO A 78 -3.614 8.140 4.205 1.00 0.46 C ATOM 983 C PRO A 78 -4.573 9.316 4.290 1.00 0.47 C ATOM 984 O PRO A 78 -4.267 10.346 4.891 1.00 0.54 O ATOM 985 CB PRO A 78 -3.197 7.671 5.606 1.00 0.56 C ATOM 986 CG PRO A 78 -1.722 7.453 5.521 1.00 0.61 C ATOM 987 CD PRO A 78 -1.222 8.424 4.491 1.00 0.56 C ATOM 0 HA PRO A 78 -4.143 7.369 3.645 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -3.442 8.418 6.361 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -3.716 6.754 5.885 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -1.245 7.627 6.486 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -1.495 6.427 5.233 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -0.973 9.390 4.931 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.324 8.060 3.992 1.00 0.56 H new ATOM 995 N LEU A 79 -5.725 9.157 3.671 1.00 0.44 N ATOM 996 CA LEU A 79 -6.718 10.206 3.624 1.00 0.49 C ATOM 997 C LEU A 79 -7.646 10.071 4.818 1.00 0.57 C ATOM 998 O LEU A 79 -8.699 9.442 4.729 1.00 0.60 O ATOM 999 CB LEU A 79 -7.512 10.083 2.324 1.00 0.46 C ATOM 1000 CG LEU A 79 -6.658 9.944 1.061 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -7.532 9.717 -0.154 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -5.778 11.166 0.868 1.00 0.86 C ATOM 0 H LEU A 79 -5.997 8.300 3.189 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.234 11.182 3.659 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -8.171 9.218 2.397 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.150 10.961 2.220 1.00 0.46 H new ATOM 0 HG LEU A 79 -6.011 9.075 1.183 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -6.905 9.621 -1.040 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -8.112 8.804 -0.019 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -8.209 10.562 -0.278 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -5.180 11.045 -0.035 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -6.404 12.054 0.773 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -5.117 11.278 1.728 1.00 0.86 H new ATOM 1143 N ALA A 91 -3.842 11.770 -6.662 1.00 0.54 N ATOM 1144 CA ALA A 91 -3.048 10.637 -7.114 1.00 0.45 C ATOM 1145 C ALA A 91 -3.910 9.383 -7.167 1.00 0.39 C ATOM 1146 O ALA A 91 -5.139 9.476 -7.227 1.00 0.47 O ATOM 1147 CB ALA A 91 -1.838 10.439 -6.212 1.00 0.45 C ATOM 0 HA ALA A 91 -2.681 10.840 -8.120 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -1.256 9.588 -6.565 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -1.218 11.335 -6.232 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -2.172 10.252 -5.191 1.00 0.45 H new ATOM 1153 N GLN A 92 -3.285 8.214 -7.132 1.00 0.29 N ATOM 1154 CA GLN A 92 -4.010 6.981 -7.275 1.00 0.26 C ATOM 1155 C GLN A 92 -4.607 6.578 -5.933 1.00 0.22 C ATOM 1156 O GLN A 92 -3.901 6.323 -4.959 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.081 5.923 -7.873 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.253 4.540 -7.310 1.00 0.24 C ATOM 1159 CD GLN A 92 -2.746 3.468 -8.247 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -3.268 2.356 -8.266 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -1.729 3.790 -9.030 1.00 0.78 N ATOM 0 H GLN A 92 -2.279 8.104 -7.006 1.00 0.29 H new ATOM 0 HA GLN A 92 -4.848 7.096 -7.962 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -3.244 5.884 -8.950 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -2.049 6.237 -7.718 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -2.723 4.469 -6.360 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.308 4.365 -7.100 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -1.325 4.725 -8.982 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -1.349 3.103 -9.681 1.00 0.78 H new ATOM 1170 N THR A 93 -5.923 6.554 -5.890 1.00 0.18 N ATOM 1171 CA THR A 93 -6.642 6.405 -4.647 1.00 0.17 C ATOM 1172 C THR A 93 -7.095 4.965 -4.453 1.00 0.17 C ATOM 1173 O THR A 93 -7.883 4.429 -5.235 1.00 0.21 O ATOM 1174 CB THR A 93 -7.852 7.350 -4.630 1.00 0.22 C ATOM 1175 OG1 THR A 93 -7.609 8.434 -5.537 1.00 0.39 O ATOM 1176 CG2 THR A 93 -8.080 7.913 -3.238 1.00 0.29 C ATOM 0 H THR A 93 -6.520 6.637 -6.713 1.00 0.18 H new ATOM 0 HA THR A 93 -5.974 6.664 -3.826 1.00 0.17 H new ATOM 0 HB THR A 93 -8.738 6.789 -4.929 1.00 0.22 H new ATOM 0 HG1 THR A 93 -8.378 9.042 -5.534 1.00 0.39 H new ATOM 0 HG21 THR A 93 -8.942 8.579 -3.252 1.00 0.29 H new ATOM 0 HG22 THR A 93 -8.264 7.096 -2.541 1.00 0.29 H new ATOM 0 HG23 THR A 93 -7.197 8.468 -2.921 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.584 4.344 -3.408 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.858 2.947 -3.135 1.00 0.16 C ATOM 1186 C VAL A 94 -7.306 2.728 -1.697 1.00 0.19 C ATOM 1187 O VAL A 94 -7.275 3.638 -0.866 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.623 2.057 -3.403 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.368 1.909 -4.894 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.392 2.621 -2.710 1.00 0.18 C ATOM 0 H VAL A 94 -5.970 4.791 -2.727 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.664 2.664 -3.812 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.830 1.068 -2.993 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.493 1.278 -5.053 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.236 1.451 -5.368 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -5.191 2.891 -5.332 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.535 1.979 -2.912 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -4.191 3.624 -3.086 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.567 2.664 -1.635 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.737 1.514 -1.432 1.00 0.20 N ATOM 1201 CA CYS A 95 -8.117 1.088 -0.102 1.00 0.24 C ATOM 1202 C CYS A 95 -7.155 0.004 0.363 1.00 0.20 C ATOM 1203 O CYS A 95 -7.179 -1.114 -0.151 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.554 0.562 -0.113 1.00 0.29 C ATOM 1205 SG CYS A 95 -10.106 -0.148 1.471 1.00 0.71 S ATOM 0 H CYS A 95 -7.835 0.787 -2.141 1.00 0.20 H new ATOM 0 HA CYS A 95 -8.068 1.932 0.586 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -10.224 1.377 -0.385 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.644 -0.198 -0.889 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.333 -0.561 1.357 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.297 0.348 1.309 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.277 -0.569 1.797 1.00 0.21 C ATOM 1212 C CYS A 96 -5.654 -1.082 3.182 1.00 0.22 C ATOM 1213 O CYS A 96 -6.232 -0.355 3.989 1.00 0.33 O ATOM 1214 CB CYS A 96 -3.926 0.149 1.847 1.00 0.27 C ATOM 1215 SG CYS A 96 -3.503 1.036 0.308 1.00 0.61 S ATOM 0 H CYS A 96 -6.286 1.264 1.758 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.204 -1.420 1.120 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -3.933 0.859 2.674 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -3.145 -0.581 2.061 1.00 0.27 H new ATOM 1220 N THR A 97 -5.309 -2.337 3.459 1.00 0.20 N ATOM 1221 CA THR A 97 -5.722 -2.975 4.699 1.00 0.24 C ATOM 1222 C THR A 97 -4.881 -2.465 5.863 1.00 0.25 C ATOM 1223 O THR A 97 -5.348 -2.406 7.000 1.00 0.32 O ATOM 1224 CB THR A 97 -5.628 -4.519 4.603 1.00 0.29 C ATOM 1225 OG1 THR A 97 -6.124 -5.128 5.804 1.00 0.38 O ATOM 1226 CG2 THR A 97 -4.194 -4.976 4.357 1.00 0.28 C ATOM 0 H THR A 97 -4.748 -2.926 2.844 1.00 0.20 H new ATOM 0 HA THR A 97 -6.766 -2.715 4.875 1.00 0.24 H new ATOM 0 HB THR A 97 -6.240 -4.831 3.757 1.00 0.29 H new ATOM 0 HG1 THR A 97 -6.059 -6.103 5.727 1.00 0.38 H new ATOM 0 HG21 THR A 97 -4.164 -6.064 4.295 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.831 -4.549 3.422 1.00 0.28 H new ATOM 0 HG23 THR A 97 -3.560 -4.642 5.178 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.649 -2.075 5.559 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.731 -1.534 6.553 1.00 0.24 C ATOM 1236 C ASN A 98 -1.761 -0.570 5.889 1.00 0.21 C ATOM 1237 O ASN A 98 -1.623 -0.560 4.662 1.00 0.23 O ATOM 1238 CB ASN A 98 -1.940 -2.649 7.254 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.748 -3.399 8.296 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -3.419 -4.386 7.991 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -2.673 -2.950 9.538 1.00 0.63 N ATOM 0 H ASN A 98 -3.259 -2.125 4.618 1.00 0.22 H new ATOM 0 HA ASN A 98 -3.323 -1.010 7.303 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -1.582 -3.356 6.505 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -1.060 -2.216 7.730 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -3.182 -3.425 10.284 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -2.106 -2.129 9.750 1.00 0.63 H new ATOM 1248 N THR A 99 -1.094 0.231 6.699 1.00 0.23 N ATOM 1249 CA THR A 99 -0.111 1.174 6.207 1.00 0.23 C ATOM 1250 C THR A 99 1.112 1.170 7.114 1.00 0.22 C ATOM 1251 O THR A 99 0.991 1.181 8.341 1.00 0.26 O ATOM 1252 CB THR A 99 -0.702 2.601 6.096 1.00 0.31 C ATOM 1253 OG1 THR A 99 0.322 3.559 5.790 1.00 0.40 O ATOM 1254 CG2 THR A 99 -1.420 3.004 7.378 1.00 0.42 C ATOM 0 H THR A 99 -1.218 0.245 7.711 1.00 0.23 H new ATOM 0 HA THR A 99 0.187 0.864 5.206 1.00 0.23 H new ATOM 0 HB THR A 99 -1.427 2.589 5.282 1.00 0.31 H new ATOM 0 HG1 THR A 99 0.647 3.410 4.878 1.00 0.40 H new ATOM 0 HG21 THR A 99 -1.824 4.011 7.268 1.00 0.42 H new ATOM 0 HG22 THR A 99 -2.234 2.306 7.574 1.00 0.42 H new ATOM 0 HG23 THR A 99 -0.717 2.984 8.211 1.00 0.42 H new ATOM 1262 N TYR A 100 2.282 1.116 6.506 1.00 0.24 N ATOM 1263 CA TYR A 100 3.531 1.108 7.252 1.00 0.29 C ATOM 1264 C TYR A 100 4.366 2.317 6.871 1.00 0.26 C ATOM 1265 O TYR A 100 4.180 2.894 5.794 1.00 0.25 O ATOM 1266 CB TYR A 100 4.336 -0.170 6.978 1.00 0.41 C ATOM 1267 CG TYR A 100 3.578 -1.455 7.232 1.00 0.32 C ATOM 1268 CD1 TYR A 100 3.565 -2.036 8.491 1.00 0.71 C ATOM 1269 CD2 TYR A 100 2.888 -2.092 6.208 1.00 0.58 C ATOM 1270 CE1 TYR A 100 2.882 -3.215 8.725 1.00 0.77 C ATOM 1271 CE2 TYR A 100 2.208 -3.274 6.436 1.00 0.61 C ATOM 1272 CZ TYR A 100 2.206 -3.830 7.695 1.00 0.47 C ATOM 1273 OH TYR A 100 1.534 -5.009 7.923 1.00 0.62 O ATOM 0 H TYR A 100 2.396 1.077 5.493 1.00 0.24 H new ATOM 0 HA TYR A 100 3.288 1.142 8.314 1.00 0.29 H new ATOM 0 HB2 TYR A 100 4.670 -0.159 5.940 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.231 -0.161 7.601 1.00 0.41 H new ATOM 0 HD1 TYR A 100 4.097 -1.560 9.302 1.00 0.71 H new ATOM 0 HD2 TYR A 100 2.883 -1.657 5.219 1.00 0.58 H new ATOM 0 HE1 TYR A 100 2.879 -3.652 9.713 1.00 0.77 H new ATOM 0 HE2 TYR A 100 1.680 -3.760 5.629 1.00 0.61 H new ATOM 0 HH TYR A 100 1.110 -5.310 7.092 1.00 0.62 H new ATOM 1283 N GLN A 101 5.276 2.707 7.760 1.00 0.28 N ATOM 1284 CA GLN A 101 6.208 3.797 7.486 1.00 0.28 C ATOM 1285 C GLN A 101 5.476 5.106 7.216 1.00 0.30 C ATOM 1286 O GLN A 101 5.948 5.937 6.440 1.00 0.34 O ATOM 1287 CB GLN A 101 7.087 3.435 6.292 1.00 0.25 C ATOM 1288 CG GLN A 101 8.270 2.560 6.641 1.00 0.27 C ATOM 1289 CD GLN A 101 9.395 3.359 7.250 1.00 0.31 C ATOM 1290 OE1 GLN A 101 9.468 3.541 8.466 1.00 0.80 O ATOM 1291 NE2 GLN A 101 10.284 3.841 6.400 1.00 0.67 N ATOM 0 H GLN A 101 5.388 2.282 8.680 1.00 0.28 H new ATOM 0 HA GLN A 101 6.830 3.940 8.370 1.00 0.28 H new ATOM 0 HB2 GLN A 101 6.477 2.924 5.547 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.451 4.353 5.830 1.00 0.25 H new ATOM 0 HG2 GLN A 101 7.955 1.784 7.339 1.00 0.27 H new ATOM 0 HG3 GLN A 101 8.627 2.055 5.743 1.00 0.27 H new ATOM 0 HE21 GLN A 101 10.182 3.664 5.401 1.00 0.67 H new ATOM 0 HE22 GLN A 101 11.072 4.390 6.743 1.00 0.67 H new ATOM 1300 N HIS A 102 4.312 5.265 7.839 1.00 0.35 N ATOM 1301 CA HIS A 102 3.504 6.478 7.700 1.00 0.40 C ATOM 1302 C HIS A 102 3.018 6.678 6.262 1.00 0.34 C ATOM 1303 O HIS A 102 2.497 7.741 5.922 1.00 0.38 O ATOM 1304 CB HIS A 102 4.278 7.720 8.169 1.00 0.49 C ATOM 1305 CG HIS A 102 4.494 7.780 9.652 1.00 1.01 C ATOM 1306 ND1 HIS A 102 3.860 8.692 10.468 1.00 1.49 N ATOM 1307 CD2 HIS A 102 5.286 7.041 10.464 1.00 1.41 C ATOM 1308 CE1 HIS A 102 4.253 8.512 11.714 1.00 2.12 C ATOM 1309 NE2 HIS A 102 5.116 7.517 11.739 1.00 2.09 N ATOM 0 H HIS A 102 3.901 4.561 8.453 1.00 0.35 H new ATOM 0 HA HIS A 102 2.630 6.347 8.338 1.00 0.40 H new ATOM 0 HB2 HIS A 102 5.247 7.742 7.670 1.00 0.49 H new ATOM 0 HB3 HIS A 102 3.737 8.613 7.854 1.00 0.49 H new ATOM 0 HD2 HIS A 102 5.931 6.228 10.164 1.00 1.41 H new ATOM 0 HE1 HIS A 102 3.923 9.084 12.569 1.00 2.12 H new ATOM 0 HE2 HIS A 102 5.583 7.158 12.572 1.00 2.09 H new ATOM 1318 N GLY A 103 3.206 5.669 5.418 1.00 0.28 N ATOM 1319 CA GLY A 103 2.702 5.734 4.066 1.00 0.25 C ATOM 1320 C GLY A 103 3.692 5.204 3.053 1.00 0.22 C ATOM 1321 O GLY A 103 3.300 4.773 1.973 1.00 0.22 O ATOM 0 H GLY A 103 3.700 4.807 5.650 1.00 0.28 H new ATOM 0 HA2 GLY A 103 1.777 5.162 3.999 1.00 0.25 H new ATOM 0 HA3 GLY A 103 2.456 6.768 3.823 1.00 0.25 H new ATOM 1325 N LEU A 104 4.975 5.234 3.404 1.00 0.22 N ATOM 1326 CA LEU A 104 6.048 4.807 2.497 1.00 0.22 C ATOM 1327 C LEU A 104 5.762 3.437 1.884 1.00 0.19 C ATOM 1328 O LEU A 104 6.110 3.194 0.734 1.00 0.21 O ATOM 1329 CB LEU A 104 7.400 4.775 3.215 1.00 0.26 C ATOM 1330 CG LEU A 104 7.762 6.032 4.013 1.00 0.31 C ATOM 1331 CD1 LEU A 104 9.204 5.977 4.471 1.00 0.36 C ATOM 1332 CD2 LEU A 104 7.512 7.284 3.207 1.00 0.34 C ATOM 0 H LEU A 104 5.303 5.551 4.316 1.00 0.22 H new ATOM 0 HA LEU A 104 6.089 5.542 1.693 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.410 3.922 3.893 1.00 0.26 H new ATOM 0 HB3 LEU A 104 8.180 4.601 2.473 1.00 0.26 H new ATOM 0 HG LEU A 104 7.118 6.064 4.892 1.00 0.31 H new ATOM 0 HD11 LEU A 104 9.441 6.879 5.036 1.00 0.36 H new ATOM 0 HD12 LEU A 104 9.351 5.103 5.105 1.00 0.36 H new ATOM 0 HD13 LEU A 104 9.859 5.910 3.603 1.00 0.36 H new ATOM 0 HD21 LEU A 104 7.779 8.158 3.801 1.00 0.34 H new ATOM 0 HD22 LEU A 104 8.119 7.261 2.302 1.00 0.34 H new ATOM 0 HD23 LEU A 104 6.458 7.338 2.936 1.00 0.34 H new ATOM 1344 N VAL A 105 5.154 2.549 2.661 1.00 0.19 N ATOM 1345 CA VAL A 105 4.694 1.258 2.150 1.00 0.19 C ATOM 1346 C VAL A 105 3.355 0.873 2.766 1.00 0.20 C ATOM 1347 O VAL A 105 3.229 0.719 3.978 1.00 0.41 O ATOM 1348 CB VAL A 105 5.712 0.135 2.419 1.00 0.26 C ATOM 1349 CG1 VAL A 105 6.737 0.068 1.304 1.00 0.86 C ATOM 1350 CG2 VAL A 105 6.402 0.349 3.752 1.00 0.69 C ATOM 0 H VAL A 105 4.966 2.698 3.652 1.00 0.19 H new ATOM 0 HA VAL A 105 4.582 1.374 1.072 1.00 0.19 H new ATOM 0 HB VAL A 105 5.174 -0.812 2.455 1.00 0.26 H new ATOM 0 HG11 VAL A 105 7.448 -0.731 1.511 1.00 0.86 H new ATOM 0 HG12 VAL A 105 6.233 -0.131 0.358 1.00 0.86 H new ATOM 0 HG13 VAL A 105 7.267 1.018 1.240 1.00 0.86 H new ATOM 0 HG21 VAL A 105 7.118 -0.455 3.924 1.00 0.69 H new ATOM 0 HG22 VAL A 105 6.926 1.305 3.741 1.00 0.69 H new ATOM 0 HG23 VAL A 105 5.659 0.351 4.550 1.00 0.69 H new ATOM 1360 N ASN A 106 2.360 0.728 1.915 1.00 0.22 N ATOM 1361 CA ASN A 106 1.034 0.286 2.332 1.00 0.24 C ATOM 1362 C ASN A 106 0.770 -1.104 1.788 1.00 0.23 C ATOM 1363 O ASN A 106 1.458 -1.546 0.876 1.00 0.29 O ATOM 1364 CB ASN A 106 -0.046 1.249 1.838 1.00 0.37 C ATOM 1365 CG ASN A 106 -0.058 2.574 2.579 1.00 0.51 C ATOM 1366 OD1 ASN A 106 0.944 3.006 3.145 1.00 0.91 O ATOM 1367 ND2 ASN A 106 -1.202 3.239 2.572 1.00 0.88 N ATOM 0 H ASN A 106 2.442 0.912 0.915 1.00 0.22 H new ATOM 0 HA ASN A 106 1.002 0.268 3.421 1.00 0.24 H new ATOM 0 HB2 ASN A 106 0.104 1.437 0.775 1.00 0.37 H new ATOM 0 HB3 ASN A 106 -1.021 0.774 1.943 1.00 0.37 H new ATOM 0 HD21 ASN A 106 -1.271 4.139 3.046 1.00 0.88 H new ATOM 0 HD22 ASN A 106 -2.014 2.851 2.092 1.00 0.88 H new ATOM 1374 N VAL A 107 -0.212 -1.797 2.345 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.495 -3.170 1.938 1.00 0.21 C ATOM 1376 C VAL A 107 -1.973 -3.405 1.691 1.00 0.20 C ATOM 1377 O VAL A 107 -2.825 -2.729 2.267 1.00 0.21 O ATOM 1378 CB VAL A 107 -0.028 -4.195 2.986 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.488 -4.294 3.012 1.00 0.30 C ATOM 1380 CG2 VAL A 107 -0.559 -3.840 4.364 1.00 0.27 C ATOM 0 H VAL A 107 -0.825 -1.436 3.076 1.00 0.20 H new ATOM 0 HA VAL A 107 0.060 -3.309 1.010 1.00 0.21 H new ATOM 0 HB VAL A 107 -0.430 -5.168 2.703 1.00 0.26 H new ATOM 0 HG11 VAL A 107 1.792 -5.025 3.761 1.00 0.30 H new ATOM 0 HG12 VAL A 107 1.849 -4.607 2.032 1.00 0.30 H new ATOM 0 HG13 VAL A 107 1.912 -3.321 3.261 1.00 0.30 H new ATOM 0 HG21 VAL A 107 -0.216 -4.579 5.088 1.00 0.27 H new ATOM 0 HG22 VAL A 107 -0.194 -2.854 4.651 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.649 -3.832 4.343 1.00 0.27 H new ATOM 1390 N GLY A 108 -2.258 -4.392 0.844 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.627 -4.768 0.555 1.00 0.20 C ATOM 1392 C GLY A 108 -4.412 -3.623 -0.032 1.00 0.15 C ATOM 1393 O GLY A 108 -5.488 -3.293 0.451 1.00 0.16 O ATOM 0 H GLY A 108 -1.555 -4.941 0.350 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.634 -5.607 -0.140 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -4.111 -5.109 1.470 1.00 0.20 H new ATOM 1397 N CYS A 109 -3.873 -3.024 -1.078 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.464 -1.832 -1.657 1.00 0.13 C ATOM 1399 C CYS A 109 -5.340 -2.179 -2.849 1.00 0.13 C ATOM 1400 O CYS A 109 -4.895 -2.827 -3.789 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.366 -0.856 -2.085 1.00 0.16 C ATOM 1402 SG CYS A 109 -2.318 -0.258 -0.714 1.00 0.43 S ATOM 0 H CYS A 109 -3.025 -3.345 -1.545 1.00 0.13 H new ATOM 0 HA CYS A 109 -5.090 -1.362 -0.898 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.732 -1.343 -2.826 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -3.828 0.001 -2.574 1.00 0.16 H new ATOM 1407 N THR A 110 -6.593 -1.769 -2.783 1.00 0.16 N ATOM 1408 CA THR A 110 -7.529 -1.967 -3.875 1.00 0.19 C ATOM 1409 C THR A 110 -8.042 -0.623 -4.376 1.00 0.20 C ATOM 1410 O THR A 110 -8.506 0.191 -3.583 1.00 0.21 O ATOM 1411 CB THR A 110 -8.726 -2.829 -3.430 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.340 -2.254 -2.267 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.291 -4.251 -3.121 1.00 0.30 C ATOM 0 H THR A 110 -6.990 -1.291 -1.974 1.00 0.16 H new ATOM 0 HA THR A 110 -7.001 -2.484 -4.676 1.00 0.19 H new ATOM 0 HB THR A 110 -9.444 -2.856 -4.249 1.00 0.24 H new ATOM 0 HG1 THR A 110 -10.101 -2.807 -1.992 1.00 0.25 H new ATOM 0 HG21 THR A 110 -9.156 -4.837 -2.810 1.00 0.30 H new ATOM 0 HG22 THR A 110 -7.851 -4.699 -4.012 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.553 -4.240 -2.319 1.00 0.30 H new ATOM 1421 N PRO A 111 -7.921 -0.352 -5.687 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.465 0.870 -6.301 1.00 0.25 C ATOM 1423 C PRO A 111 -9.911 1.113 -5.885 1.00 0.28 C ATOM 1424 O PRO A 111 -10.821 0.383 -6.287 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.350 0.583 -7.797 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.195 -0.353 -7.907 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.235 -1.206 -6.671 1.00 0.32 C ATOM 0 HA PRO A 111 -7.935 1.773 -5.997 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.264 0.134 -8.187 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -8.176 1.497 -8.365 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.272 -0.965 -8.806 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.254 0.194 -7.974 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -7.777 -2.136 -6.842 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -6.233 -1.477 -6.338 1.00 0.32 H new ATOM 1435 N ILE A 112 -10.110 2.144 -5.072 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.387 2.367 -4.413 1.00 0.36 C ATOM 1437 C ILE A 112 -12.290 3.291 -5.227 1.00 0.52 C ATOM 1438 O ILE A 112 -11.822 4.221 -5.892 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.181 2.941 -2.987 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -12.519 3.093 -2.261 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.453 4.275 -3.041 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -12.392 3.624 -0.851 1.00 0.59 C ATOM 0 H ILE A 112 -9.398 2.841 -4.854 1.00 0.29 H new ATOM 0 HA ILE A 112 -11.881 1.399 -4.334 1.00 0.36 H new ATOM 0 HB ILE A 112 -10.566 2.236 -2.428 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -13.159 3.763 -2.835 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.017 2.124 -2.231 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.320 4.658 -2.029 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.478 4.139 -3.509 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -11.039 4.986 -3.624 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -13.382 3.704 -0.402 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -11.779 2.944 -0.260 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -11.923 4.608 -0.874 1.00 0.59 H new