USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=20 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 48:sc= 1.17 USER MOD Set 1.2: A 106 ASN : amide:sc= -0.117 K(o=1.1,f=-4) USER MOD Set 2.1: A 44 THR OG1 : rot -128:sc= 0.971 USER MOD Set 2.2: A 92 GLN : amide:sc= 0.395 K(o=1.4,f=-3) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot -37:sc= -9.62! USER MOD Single : A 42 ASN : amide:sc= -0.255 X(o=-0.25,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 164:sc= -0.0301 (180deg=-0.352) USER MOD Single : A 47 SER OG : rot 180:sc= -0.243 USER MOD Single : A 48 LYS NZ :NH3+ 133:sc= -0.0486 (180deg=-0.299) USER MOD Single : A 49 HIS : no HD1:sc= -0.0329 X(o=-0.033,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 165:sc= -0.0562 (180deg=-0.294) USER MOD Single : A 54 THR OG1 : rot -170:sc= 0 USER MOD Single : A 55 THR OG1 : rot 75:sc= 1.1 USER MOD Single : A 62 ASN : amide:sc= -0.297 X(o=-0.3,f=-0.048) USER MOD Single : A 64 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0206) USER MOD Single : A 69 LYS NZ :NH3+ 175:sc= 0.847 (180deg=0.796) USER MOD Single : A 75 ASN :FLIP amide:sc= -1.1 F(o=-2.2!,f=-1.1) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0.059 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= -0.0124 K(o=-0.012,f=-1.9!) USER MOD Single : A 100 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 GLN :FLIP amide:sc= -1.8! C(o=-2.9!,f=-1.8!) 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 USER MOD ----------------------------------------------------------------- ATOM 373 N VAL A 38 -8.566 6.251 4.224 1.00 0.59 N ATOM 374 CA VAL A 38 -8.214 5.710 2.923 1.00 0.45 C ATOM 375 C VAL A 38 -6.778 6.122 2.620 1.00 0.36 C ATOM 376 O VAL A 38 -6.217 6.941 3.341 1.00 0.41 O ATOM 377 CB VAL A 38 -9.184 6.241 1.834 1.00 0.41 C ATOM 378 CG1 VAL A 38 -8.818 5.750 0.443 1.00 0.35 C ATOM 379 CG2 VAL A 38 -10.603 5.832 2.166 1.00 0.54 C ATOM 0 HA VAL A 38 -8.296 4.623 2.928 1.00 0.45 H new ATOM 0 HB VAL A 38 -9.101 7.328 1.827 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -9.527 6.150 -0.282 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -7.813 6.087 0.191 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -8.852 4.661 0.421 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.279 6.208 1.398 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -10.668 4.745 2.207 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -10.885 6.249 3.133 1.00 0.54 H new ATOM 389 N TYR A 39 -6.162 5.562 1.601 1.00 0.31 N ATOM 390 CA TYR A 39 -4.799 5.938 1.277 1.00 0.28 C ATOM 391 C TYR A 39 -4.669 6.323 -0.181 1.00 0.24 C ATOM 392 O TYR A 39 -5.148 5.624 -1.073 1.00 0.28 O ATOM 393 CB TYR A 39 -3.827 4.809 1.603 1.00 0.33 C ATOM 394 CG TYR A 39 -3.862 4.384 3.051 1.00 0.34 C ATOM 395 CD1 TYR A 39 -3.099 5.040 4.009 1.00 0.53 C ATOM 396 CD2 TYR A 39 -4.652 3.317 3.459 1.00 0.75 C ATOM 397 CE1 TYR A 39 -3.120 4.645 5.332 1.00 0.57 C ATOM 398 CE2 TYR A 39 -4.680 2.918 4.780 1.00 0.78 C ATOM 399 CZ TYR A 39 -3.938 3.618 5.720 1.00 0.46 C ATOM 400 OH TYR A 39 -3.937 3.186 7.026 1.00 0.52 O ATOM 0 H TYR A 39 -6.573 4.856 0.990 1.00 0.31 H new ATOM 0 HA TYR A 39 -4.547 6.804 1.889 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -4.058 3.949 0.974 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -2.815 5.127 1.350 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -2.479 5.873 3.714 1.00 0.53 H new ATOM 0 HD2 TYR A 39 -5.253 2.792 2.732 1.00 0.75 H new ATOM 0 HE1 TYR A 39 -2.494 5.144 6.057 1.00 0.57 H new ATOM 0 HE2 TYR A 39 -5.275 2.068 5.079 1.00 0.78 H new ATOM 0 HH TYR A 39 -4.577 2.451 7.128 1.00 0.52 H new ATOM 410 N CYS A 40 -4.025 7.444 -0.416 1.00 0.22 N ATOM 411 CA CYS A 40 -3.785 7.901 -1.760 1.00 0.22 C ATOM 412 C CYS A 40 -2.318 7.721 -2.117 1.00 0.22 C ATOM 413 O CYS A 40 -1.439 8.413 -1.600 1.00 0.30 O ATOM 414 CB CYS A 40 -4.231 9.353 -1.902 1.00 0.30 C ATOM 415 SG CYS A 40 -3.396 10.534 -0.804 1.00 0.82 S ATOM 0 H CYS A 40 -3.658 8.056 0.312 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.370 7.304 -2.460 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -4.070 9.666 -2.934 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -5.304 9.406 -1.716 1.00 0.30 H new ATOM 0 HG CYS A 40 -3.192 9.980 0.354 1.00 0.82 H new ATOM 420 N CYS A 41 -2.058 6.752 -2.971 1.00 0.18 N ATOM 421 CA CYS A 41 -0.706 6.416 -3.366 1.00 0.21 C ATOM 422 C CYS A 41 -0.367 7.049 -4.696 1.00 0.22 C ATOM 423 O CYS A 41 -1.177 7.054 -5.619 1.00 0.24 O ATOM 424 CB CYS A 41 -0.567 4.898 -3.465 1.00 0.20 C ATOM 425 SG CYS A 41 -0.916 4.022 -1.909 1.00 0.24 S ATOM 0 H CYS A 41 -2.777 6.176 -3.410 1.00 0.18 H new ATOM 0 HA CYS A 41 -0.015 6.799 -2.615 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -1.243 4.531 -4.237 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.446 4.656 -3.787 1.00 0.20 H new ATOM 430 N ASN A 42 0.841 7.589 -4.779 1.00 0.25 N ATOM 431 CA ASN A 42 1.389 8.088 -6.038 1.00 0.30 C ATOM 432 C ASN A 42 1.345 6.979 -7.083 1.00 0.26 C ATOM 433 O ASN A 42 1.252 7.225 -8.287 1.00 0.32 O ATOM 434 CB ASN A 42 2.833 8.538 -5.809 1.00 0.38 C ATOM 435 CG ASN A 42 3.538 9.006 -7.073 1.00 1.21 C ATOM 436 OD1 ASN A 42 4.721 8.722 -7.277 1.00 2.08 O ATOM 437 ND2 ASN A 42 2.839 9.755 -7.913 1.00 1.79 N ATOM 0 H ASN A 42 1.468 7.694 -3.981 1.00 0.25 H new ATOM 0 HA ASN A 42 0.800 8.933 -6.394 1.00 0.30 H new ATOM 0 HB2 ASN A 42 2.840 9.348 -5.079 1.00 0.38 H new ATOM 0 HB3 ASN A 42 3.396 7.712 -5.374 1.00 0.38 H new ATOM 0 HD21 ASN A 42 3.278 10.116 -8.760 1.00 1.79 H new ATOM 0 HD22 ASN A 42 1.862 9.970 -7.713 1.00 1.79 H new ATOM 444 N LYS A 43 1.405 5.756 -6.582 1.00 0.22 N ATOM 445 CA LYS A 43 1.330 4.555 -7.383 1.00 0.20 C ATOM 446 C LYS A 43 1.172 3.369 -6.448 1.00 0.18 C ATOM 447 O LYS A 43 1.797 3.334 -5.393 1.00 0.27 O ATOM 448 CB LYS A 43 2.612 4.396 -8.205 1.00 0.26 C ATOM 449 CG LYS A 43 2.660 3.126 -9.044 1.00 0.80 C ATOM 450 CD LYS A 43 1.681 3.178 -10.206 1.00 1.17 C ATOM 451 CE LYS A 43 2.082 4.233 -11.224 1.00 1.79 C ATOM 452 NZ LYS A 43 3.434 3.972 -11.793 1.00 2.58 N ATOM 0 H LYS A 43 1.510 5.571 -5.584 1.00 0.22 H new ATOM 0 HA LYS A 43 0.483 4.613 -8.066 1.00 0.20 H new ATOM 0 HB2 LYS A 43 2.717 5.258 -8.864 1.00 0.26 H new ATOM 0 HB3 LYS A 43 3.467 4.405 -7.529 1.00 0.26 H new ATOM 0 HG2 LYS A 43 3.670 2.981 -9.427 1.00 0.80 H new ATOM 0 HG3 LYS A 43 2.431 2.266 -8.415 1.00 0.80 H new ATOM 0 HD2 LYS A 43 1.636 2.202 -10.690 1.00 1.17 H new ATOM 0 HD3 LYS A 43 0.681 3.394 -9.831 1.00 1.17 H new ATOM 0 HE2 LYS A 43 1.348 4.258 -12.029 1.00 1.79 H new ATOM 0 HE3 LYS A 43 2.070 5.215 -10.752 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 3.561 4.535 -12.658 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 4.160 4.237 -11.097 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 3.525 2.961 -12.021 1.00 2.58 H new ATOM 466 N THR A 44 0.308 2.431 -6.777 1.00 0.15 N ATOM 467 CA THR A 44 0.308 1.179 -6.054 1.00 0.16 C ATOM 468 C THR A 44 1.185 0.169 -6.755 1.00 0.21 C ATOM 469 O THR A 44 1.328 0.187 -7.980 1.00 0.37 O ATOM 470 CB THR A 44 -1.093 0.598 -5.870 1.00 0.19 C ATOM 471 OG1 THR A 44 -1.818 0.659 -7.102 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.825 1.340 -4.771 1.00 0.21 C ATOM 0 H THR A 44 -0.386 2.508 -7.521 1.00 0.15 H new ATOM 0 HA THR A 44 0.704 1.394 -5.061 1.00 0.16 H new ATOM 0 HB THR A 44 -1.009 -0.448 -5.577 1.00 0.19 H new ATOM 0 HG1 THR A 44 -2.682 1.096 -6.952 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.822 0.918 -4.649 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.273 1.243 -3.836 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.908 2.394 -5.036 1.00 0.21 H new ATOM 480 N GLU A 45 1.767 -0.706 -5.979 1.00 0.14 N ATOM 481 CA GLU A 45 2.682 -1.684 -6.509 1.00 0.19 C ATOM 482 C GLU A 45 2.068 -3.063 -6.384 1.00 0.16 C ATOM 483 O GLU A 45 1.511 -3.413 -5.345 1.00 0.15 O ATOM 484 CB GLU A 45 4.017 -1.607 -5.775 1.00 0.27 C ATOM 485 CG GLU A 45 5.162 -2.231 -6.549 1.00 0.51 C ATOM 486 CD GLU A 45 5.388 -1.550 -7.881 1.00 0.56 C ATOM 487 OE1 GLU A 45 6.128 -0.547 -7.920 1.00 1.12 O ATOM 488 OE2 GLU A 45 4.832 -2.017 -8.896 1.00 1.07 O ATOM 0 H GLU A 45 1.623 -0.762 -4.971 1.00 0.14 H new ATOM 0 HA GLU A 45 2.869 -1.479 -7.563 1.00 0.19 H new ATOM 0 HB2 GLU A 45 4.252 -0.562 -5.571 1.00 0.27 H new ATOM 0 HB3 GLU A 45 3.924 -2.107 -4.811 1.00 0.27 H new ATOM 0 HG2 GLU A 45 6.074 -2.175 -5.954 1.00 0.51 H new ATOM 0 HG3 GLU A 45 4.954 -3.288 -6.714 1.00 0.51 H new ATOM 495 N ASP A 46 2.160 -3.829 -7.452 1.00 0.25 N ATOM 496 CA ASP A 46 1.510 -5.132 -7.517 1.00 0.27 C ATOM 497 C ASP A 46 2.140 -6.103 -6.542 1.00 0.28 C ATOM 498 O ASP A 46 3.295 -6.482 -6.705 1.00 0.34 O ATOM 499 CB ASP A 46 1.575 -5.702 -8.933 1.00 0.40 C ATOM 500 CG ASP A 46 0.567 -5.066 -9.866 1.00 1.08 C ATOM 501 OD1 ASP A 46 -0.571 -5.567 -9.941 1.00 1.40 O ATOM 502 OD2 ASP A 46 0.911 -4.072 -10.538 1.00 1.77 O ATOM 0 H ASP A 46 2.679 -3.575 -8.292 1.00 0.25 H new ATOM 0 HA ASP A 46 0.465 -4.992 -7.242 1.00 0.27 H new ATOM 0 HB2 ASP A 46 2.578 -5.555 -9.334 1.00 0.40 H new ATOM 0 HB3 ASP A 46 1.401 -6.777 -8.896 1.00 0.40 H new ATOM 507 N SER A 47 1.369 -6.514 -5.538 1.00 0.28 N ATOM 508 CA SER A 47 1.846 -7.453 -4.521 1.00 0.37 C ATOM 509 C SER A 47 2.269 -8.790 -5.133 1.00 0.49 C ATOM 510 O SER A 47 2.905 -9.610 -4.476 1.00 0.68 O ATOM 511 CB SER A 47 0.760 -7.695 -3.478 1.00 0.48 C ATOM 512 OG SER A 47 0.425 -6.501 -2.800 1.00 0.92 O ATOM 0 H SER A 47 0.404 -6.210 -5.405 1.00 0.28 H new ATOM 0 HA SER A 47 2.720 -7.004 -4.049 1.00 0.37 H new ATOM 0 HB2 SER A 47 -0.128 -8.103 -3.962 1.00 0.48 H new ATOM 0 HB3 SER A 47 1.102 -8.440 -2.760 1.00 0.48 H new ATOM 0 HG SER A 47 -0.274 -6.685 -2.139 1.00 0.92 H new ATOM 518 N LYS A 48 1.906 -9.002 -6.384 1.00 0.43 N ATOM 519 CA LYS A 48 2.279 -10.202 -7.090 1.00 0.54 C ATOM 520 C LYS A 48 3.714 -10.093 -7.575 1.00 0.67 C ATOM 521 O LYS A 48 4.462 -11.068 -7.593 1.00 0.90 O ATOM 522 CB LYS A 48 1.348 -10.432 -8.280 1.00 0.52 C ATOM 523 CG LYS A 48 -0.076 -10.711 -7.882 1.00 0.55 C ATOM 524 CD LYS A 48 -0.821 -9.473 -7.418 1.00 1.39 C ATOM 525 CE LYS A 48 -1.041 -8.478 -8.550 1.00 2.18 C ATOM 526 NZ LYS A 48 -1.827 -9.065 -9.670 1.00 2.77 N ATOM 0 H LYS A 48 1.347 -8.348 -6.932 1.00 0.43 H new ATOM 0 HA LYS A 48 2.193 -11.048 -6.408 1.00 0.54 H new ATOM 0 HB2 LYS A 48 1.371 -9.553 -8.925 1.00 0.52 H new ATOM 0 HB3 LYS A 48 1.723 -11.269 -8.868 1.00 0.52 H new ATOM 0 HG2 LYS A 48 -0.604 -11.149 -8.729 1.00 0.55 H new ATOM 0 HG3 LYS A 48 -0.084 -11.453 -7.083 1.00 0.55 H new ATOM 0 HD2 LYS A 48 -1.785 -9.766 -7.001 1.00 1.39 H new ATOM 0 HD3 LYS A 48 -0.260 -8.992 -6.617 1.00 1.39 H new ATOM 0 HE2 LYS A 48 -1.561 -7.601 -8.164 1.00 2.18 H new ATOM 0 HE3 LYS A 48 -0.076 -8.138 -8.925 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 -2.578 -8.403 -9.951 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 -1.199 -9.241 -10.480 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 -2.254 -9.962 -9.362 1.00 2.77 H new ATOM 540 N HIS A 49 4.081 -8.887 -7.968 1.00 0.61 N ATOM 541 CA HIS A 49 5.385 -8.625 -8.552 1.00 0.79 C ATOM 542 C HIS A 49 5.962 -7.302 -8.061 1.00 0.60 C ATOM 543 O HIS A 49 6.085 -6.347 -8.829 1.00 0.62 O ATOM 544 CB HIS A 49 5.278 -8.586 -10.077 1.00 1.05 C ATOM 545 CG HIS A 49 5.040 -9.918 -10.722 1.00 1.41 C ATOM 546 ND1 HIS A 49 6.039 -10.657 -11.317 1.00 1.95 N ATOM 547 CD2 HIS A 49 3.905 -10.639 -10.876 1.00 1.48 C ATOM 548 CE1 HIS A 49 5.530 -11.772 -11.802 1.00 2.33 C ATOM 549 NE2 HIS A 49 4.237 -11.785 -11.549 1.00 2.03 N ATOM 0 H HIS A 49 3.485 -8.063 -7.892 1.00 0.61 H new ATOM 0 HA HIS A 49 6.051 -9.431 -8.243 1.00 0.79 H new ATOM 0 HB2 HIS A 49 4.466 -7.913 -10.354 1.00 1.05 H new ATOM 0 HB3 HIS A 49 6.196 -8.161 -10.481 1.00 1.05 H new ATOM 0 HD2 HIS A 49 2.920 -10.362 -10.532 1.00 1.48 H new ATOM 0 HE1 HIS A 49 6.080 -12.544 -12.319 1.00 2.33 H new ATOM 0 HE2 HIS A 49 3.589 -12.527 -11.812 1.00 2.03 H new ATOM 558 N LEU A 50 6.270 -7.224 -6.776 1.00 0.50 N ATOM 559 CA LEU A 50 6.988 -6.082 -6.241 1.00 0.37 C ATOM 560 C LEU A 50 8.393 -6.001 -6.822 1.00 0.36 C ATOM 561 O LEU A 50 9.020 -7.020 -7.115 1.00 0.44 O ATOM 562 CB LEU A 50 7.088 -6.172 -4.721 1.00 0.40 C ATOM 563 CG LEU A 50 5.775 -6.034 -3.953 1.00 0.45 C ATOM 564 CD1 LEU A 50 4.926 -4.920 -4.529 1.00 1.04 C ATOM 565 CD2 LEU A 50 5.017 -7.336 -3.914 1.00 1.16 C ATOM 0 H LEU A 50 6.034 -7.938 -6.087 1.00 0.50 H new ATOM 0 HA LEU A 50 6.431 -5.187 -6.519 1.00 0.37 H new ATOM 0 HB2 LEU A 50 7.538 -7.131 -4.463 1.00 0.40 H new ATOM 0 HB3 LEU A 50 7.771 -5.396 -4.375 1.00 0.40 H new ATOM 0 HG LEU A 50 6.020 -5.771 -2.924 1.00 0.45 H new ATOM 0 HD11 LEU A 50 3.997 -4.842 -3.965 1.00 1.04 H new ATOM 0 HD12 LEU A 50 5.470 -3.978 -4.465 1.00 1.04 H new ATOM 0 HD13 LEU A 50 4.700 -5.138 -5.573 1.00 1.04 H new ATOM 0 HD21 LEU A 50 4.088 -7.200 -3.360 1.00 1.16 H new ATOM 0 HD22 LEU A 50 4.789 -7.655 -4.931 1.00 1.16 H new ATOM 0 HD23 LEU A 50 5.625 -8.096 -3.423 1.00 1.16 H new ATOM 577 N ASP A 51 8.879 -4.779 -6.978 1.00 0.36 N ATOM 578 CA ASP A 51 10.238 -4.549 -7.449 1.00 0.44 C ATOM 579 C ASP A 51 11.218 -4.638 -6.290 1.00 0.37 C ATOM 580 O ASP A 51 10.801 -4.699 -5.130 1.00 0.35 O ATOM 581 CB ASP A 51 10.366 -3.184 -8.125 1.00 0.59 C ATOM 582 CG ASP A 51 10.002 -3.209 -9.596 1.00 1.01 C ATOM 583 OD1 ASP A 51 10.861 -3.606 -10.414 1.00 1.81 O ATOM 584 OD2 ASP A 51 8.868 -2.815 -9.945 1.00 1.28 O ATOM 0 H ASP A 51 8.351 -3.928 -6.785 1.00 0.36 H new ATOM 0 HA ASP A 51 10.471 -5.321 -8.183 1.00 0.44 H new ATOM 0 HB2 ASP A 51 9.723 -2.469 -7.611 1.00 0.59 H new ATOM 0 HB3 ASP A 51 11.390 -2.827 -8.017 1.00 0.59 H new ATOM 589 N LYS A 52 12.510 -4.632 -6.587 1.00 0.38 N ATOM 590 CA LYS A 52 13.528 -4.765 -5.548 1.00 0.36 C ATOM 591 C LYS A 52 13.445 -3.620 -4.551 1.00 0.30 C ATOM 592 O LYS A 52 13.435 -3.842 -3.342 1.00 0.30 O ATOM 593 CB LYS A 52 14.927 -4.795 -6.153 1.00 0.47 C ATOM 594 CG LYS A 52 15.173 -5.965 -7.093 1.00 1.21 C ATOM 595 CD LYS A 52 15.188 -7.292 -6.353 1.00 2.20 C ATOM 596 CE LYS A 52 15.457 -8.453 -7.297 1.00 2.80 C ATOM 597 NZ LYS A 52 16.755 -8.306 -8.013 1.00 3.23 N ATOM 0 H LYS A 52 12.879 -4.537 -7.533 1.00 0.38 H new ATOM 0 HA LYS A 52 13.338 -5.706 -5.032 1.00 0.36 H new ATOM 0 HB2 LYS A 52 15.096 -3.865 -6.696 1.00 0.47 H new ATOM 0 HB3 LYS A 52 15.659 -4.831 -5.346 1.00 0.47 H new ATOM 0 HG2 LYS A 52 14.397 -5.985 -7.859 1.00 1.21 H new ATOM 0 HG3 LYS A 52 16.124 -5.825 -7.606 1.00 1.21 H new ATOM 0 HD2 LYS A 52 15.953 -7.268 -5.577 1.00 2.20 H new ATOM 0 HD3 LYS A 52 14.231 -7.442 -5.853 1.00 2.20 H new ATOM 0 HE2 LYS A 52 15.459 -9.385 -6.732 1.00 2.80 H new ATOM 0 HE3 LYS A 52 14.648 -8.523 -8.025 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 17.020 -9.216 -8.442 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 16.661 -7.586 -8.758 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 17.492 -8.014 -7.340 1.00 3.23 H new ATOM 611 N GLY A 53 13.365 -2.401 -5.072 1.00 0.34 N ATOM 612 CA GLY A 53 13.328 -1.218 -4.232 1.00 0.31 C ATOM 613 C GLY A 53 12.206 -1.257 -3.217 1.00 0.27 C ATOM 614 O GLY A 53 12.366 -0.789 -2.093 1.00 0.25 O ATOM 0 H GLY A 53 13.325 -2.210 -6.073 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.280 -1.117 -3.711 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.213 -0.335 -4.860 1.00 0.31 H new ATOM 618 N THR A 54 11.076 -1.832 -3.606 1.00 0.27 N ATOM 619 CA THR A 54 9.941 -1.945 -2.707 1.00 0.25 C ATOM 620 C THR A 54 10.117 -3.142 -1.785 1.00 0.20 C ATOM 621 O THR A 54 9.843 -3.058 -0.587 1.00 0.17 O ATOM 622 CB THR A 54 8.615 -2.079 -3.482 1.00 0.29 C ATOM 623 OG1 THR A 54 8.553 -1.093 -4.521 1.00 0.36 O ATOM 624 CG2 THR A 54 7.425 -1.912 -2.548 1.00 0.25 C ATOM 0 H THR A 54 10.923 -2.225 -4.535 1.00 0.27 H new ATOM 0 HA THR A 54 9.898 -1.031 -2.115 1.00 0.25 H new ATOM 0 HB THR A 54 8.576 -3.075 -3.923 1.00 0.29 H new ATOM 0 HG1 THR A 54 7.651 -1.078 -4.905 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.500 -2.010 -3.116 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.459 -2.679 -1.775 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.463 -0.927 -2.084 1.00 0.25 H new ATOM 632 N THR A 55 10.595 -4.248 -2.349 1.00 0.22 N ATOM 633 CA THR A 55 10.935 -5.429 -1.570 1.00 0.21 C ATOM 634 C THR A 55 11.900 -5.053 -0.450 1.00 0.19 C ATOM 635 O THR A 55 11.850 -5.602 0.652 1.00 0.19 O ATOM 636 CB THR A 55 11.574 -6.509 -2.467 1.00 0.26 C ATOM 637 OG1 THR A 55 10.645 -6.920 -3.481 1.00 0.30 O ATOM 638 CG2 THR A 55 12.012 -7.714 -1.650 1.00 0.29 C ATOM 0 H THR A 55 10.756 -4.348 -3.351 1.00 0.22 H new ATOM 0 HA THR A 55 10.019 -5.832 -1.139 1.00 0.21 H new ATOM 0 HB THR A 55 12.457 -6.077 -2.938 1.00 0.26 H new ATOM 0 HG1 THR A 55 10.578 -6.222 -4.166 1.00 0.30 H new ATOM 0 HG21 THR A 55 12.458 -8.458 -2.310 1.00 0.29 H new ATOM 0 HG22 THR A 55 12.745 -7.402 -0.906 1.00 0.29 H new ATOM 0 HG23 THR A 55 11.147 -8.147 -1.148 1.00 0.29 H new ATOM 646 N ALA A 56 12.767 -4.096 -0.753 1.00 0.19 N ATOM 647 CA ALA A 56 13.706 -3.553 0.213 1.00 0.20 C ATOM 648 C ALA A 56 12.996 -2.994 1.447 1.00 0.18 C ATOM 649 O ALA A 56 13.315 -3.382 2.570 1.00 0.20 O ATOM 650 CB ALA A 56 14.546 -2.473 -0.445 1.00 0.23 C ATOM 0 H ALA A 56 12.837 -3.675 -1.679 1.00 0.19 H new ATOM 0 HA ALA A 56 14.350 -4.365 0.550 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.250 -2.067 0.281 1.00 0.23 H new ATOM 0 HB2 ALA A 56 15.096 -2.900 -1.284 1.00 0.23 H new ATOM 0 HB3 ALA A 56 13.896 -1.676 -0.806 1.00 0.23 H new ATOM 656 N LEU A 57 12.033 -2.094 1.236 1.00 0.16 N ATOM 657 CA LEU A 57 11.313 -1.465 2.353 1.00 0.15 C ATOM 658 C LEU A 57 10.590 -2.518 3.159 1.00 0.14 C ATOM 659 O LEU A 57 10.632 -2.529 4.388 1.00 0.16 O ATOM 660 CB LEU A 57 10.271 -0.448 1.879 1.00 0.18 C ATOM 661 CG LEU A 57 10.775 0.759 1.088 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.288 0.880 1.151 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.301 0.657 -0.347 1.00 0.24 C ATOM 0 H LEU A 57 11.733 -1.784 0.312 1.00 0.16 H new ATOM 0 HA LEU A 57 12.063 -0.949 2.953 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.543 -0.975 1.262 1.00 0.18 H new ATOM 0 HB3 LEU A 57 9.739 -0.078 2.755 1.00 0.18 H new ATOM 0 HG LEU A 57 10.364 1.662 1.539 1.00 0.22 H new ATOM 0 HD11 LEU A 57 12.608 1.750 0.577 1.00 0.23 H new ATOM 0 HD12 LEU A 57 12.601 0.995 2.189 1.00 0.23 H new ATOM 0 HD13 LEU A 57 12.743 -0.018 0.733 1.00 0.23 H new ATOM 0 HD21 LEU A 57 10.660 1.518 -0.911 1.00 0.24 H new ATOM 0 HD22 LEU A 57 10.690 -0.258 -0.794 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.211 0.638 -0.370 1.00 0.24 H new ATOM 675 N LEU A 58 9.918 -3.394 2.442 1.00 0.12 N ATOM 676 CA LEU A 58 9.182 -4.480 3.052 1.00 0.13 C ATOM 677 C LEU A 58 10.121 -5.339 3.877 1.00 0.15 C ATOM 678 O LEU A 58 9.793 -5.745 4.988 1.00 0.18 O ATOM 679 CB LEU A 58 8.515 -5.318 1.974 1.00 0.15 C ATOM 680 CG LEU A 58 7.677 -4.522 0.969 1.00 0.15 C ATOM 681 CD1 LEU A 58 7.165 -5.437 -0.125 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.512 -3.832 1.665 1.00 0.18 C ATOM 0 H LEU A 58 9.867 -3.373 1.423 1.00 0.12 H new ATOM 0 HA LEU A 58 8.413 -4.070 3.707 1.00 0.13 H new ATOM 0 HB2 LEU A 58 9.285 -5.866 1.431 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.875 -6.059 2.453 1.00 0.15 H new ATOM 0 HG LEU A 58 8.312 -3.757 0.522 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.571 -4.860 -0.833 1.00 0.17 H new ATOM 0 HD12 LEU A 58 8.009 -5.891 -0.644 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.546 -6.219 0.315 1.00 0.17 H new ATOM 0 HD21 LEU A 58 5.930 -3.272 0.932 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.876 -4.580 2.138 1.00 0.18 H new ATOM 0 HD23 LEU A 58 6.894 -3.149 2.423 1.00 0.18 H new ATOM 694 N GLY A 59 11.300 -5.594 3.328 1.00 0.16 N ATOM 695 CA GLY A 59 12.306 -6.347 4.042 1.00 0.21 C ATOM 696 C GLY A 59 12.771 -5.650 5.308 1.00 0.22 C ATOM 697 O GLY A 59 13.119 -6.311 6.285 1.00 0.26 O ATOM 0 H GLY A 59 11.577 -5.290 2.395 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.906 -7.328 4.298 1.00 0.21 H new ATOM 0 HA3 GLY A 59 13.162 -6.513 3.388 1.00 0.21 H new ATOM 701 N LEU A 60 12.784 -4.317 5.291 1.00 0.20 N ATOM 702 CA LEU A 60 13.167 -3.537 6.468 1.00 0.23 C ATOM 703 C LEU A 60 12.187 -3.795 7.597 1.00 0.22 C ATOM 704 O LEU A 60 12.567 -4.123 8.719 1.00 0.31 O ATOM 705 CB LEU A 60 13.175 -2.031 6.162 1.00 0.24 C ATOM 706 CG LEU A 60 14.012 -1.598 4.959 1.00 0.28 C ATOM 707 CD1 LEU A 60 14.155 -0.084 4.931 1.00 0.34 C ATOM 708 CD2 LEU A 60 15.368 -2.273 4.995 1.00 0.34 C ATOM 0 H LEU A 60 12.534 -3.756 4.477 1.00 0.20 H new ATOM 0 HA LEU A 60 14.172 -3.845 6.757 1.00 0.23 H new ATOM 0 HB2 LEU A 60 12.147 -1.708 6.000 1.00 0.24 H new ATOM 0 HB3 LEU A 60 13.540 -1.503 7.043 1.00 0.24 H new ATOM 0 HG LEU A 60 13.503 -1.905 4.045 1.00 0.28 H new ATOM 0 HD11 LEU A 60 14.754 0.209 4.069 1.00 0.34 H new ATOM 0 HD12 LEU A 60 13.168 0.373 4.860 1.00 0.34 H new ATOM 0 HD13 LEU A 60 14.646 0.252 5.844 1.00 0.34 H new ATOM 0 HD21 LEU A 60 15.955 -1.957 4.133 1.00 0.34 H new ATOM 0 HD22 LEU A 60 15.889 -1.994 5.911 1.00 0.34 H new ATOM 0 HD23 LEU A 60 15.237 -3.355 4.967 1.00 0.34 H new ATOM 720 N LEU A 61 10.917 -3.663 7.261 1.00 0.19 N ATOM 721 CA LEU A 61 9.833 -3.786 8.229 1.00 0.23 C ATOM 722 C LEU A 61 9.489 -5.250 8.490 1.00 0.27 C ATOM 723 O LEU A 61 8.590 -5.554 9.274 1.00 0.36 O ATOM 724 CB LEU A 61 8.609 -3.047 7.703 1.00 0.24 C ATOM 725 CG LEU A 61 8.863 -1.589 7.330 1.00 0.22 C ATOM 726 CD1 LEU A 61 8.030 -1.209 6.127 1.00 0.26 C ATOM 727 CD2 LEU A 61 8.546 -0.668 8.495 1.00 0.27 C ATOM 0 H LEU A 61 10.604 -3.467 6.310 1.00 0.19 H new ATOM 0 HA LEU A 61 10.155 -3.347 9.173 1.00 0.23 H new ATOM 0 HB2 LEU A 61 8.232 -3.573 6.826 1.00 0.24 H new ATOM 0 HB3 LEU A 61 7.825 -3.084 8.459 1.00 0.24 H new ATOM 0 HG LEU A 61 9.919 -1.478 7.084 1.00 0.22 H new ATOM 0 HD11 LEU A 61 8.218 -0.167 5.869 1.00 0.26 H new ATOM 0 HD12 LEU A 61 8.297 -1.846 5.284 1.00 0.26 H new ATOM 0 HD13 LEU A 61 6.973 -1.340 6.360 1.00 0.26 H new ATOM 0 HD21 LEU A 61 8.735 0.365 8.204 1.00 0.27 H new ATOM 0 HD22 LEU A 61 7.498 -0.781 8.773 1.00 0.27 H new ATOM 0 HD23 LEU A 61 9.177 -0.927 9.345 1.00 0.27 H new ATOM 739 N ASN A 62 10.205 -6.136 7.798 1.00 0.24 N ATOM 740 CA ASN A 62 10.078 -7.584 7.975 1.00 0.30 C ATOM 741 C ASN A 62 8.723 -8.069 7.468 1.00 0.28 C ATOM 742 O ASN A 62 8.087 -8.943 8.055 1.00 0.34 O ATOM 743 CB ASN A 62 10.293 -7.977 9.441 1.00 0.41 C ATOM 744 CG ASN A 62 10.655 -9.441 9.613 1.00 1.11 C ATOM 745 OD1 ASN A 62 11.826 -9.813 9.530 1.00 1.89 O ATOM 746 ND2 ASN A 62 9.665 -10.276 9.871 1.00 1.87 N ATOM 0 H ASN A 62 10.894 -5.869 7.095 1.00 0.24 H new ATOM 0 HA ASN A 62 10.854 -8.071 7.384 1.00 0.30 H new ATOM 0 HB2 ASN A 62 11.085 -7.360 9.865 1.00 0.41 H new ATOM 0 HB3 ASN A 62 9.386 -7.763 10.006 1.00 0.41 H new ATOM 0 HD21 ASN A 62 9.858 -11.268 10.009 1.00 1.87 H new ATOM 0 HD22 ASN A 62 8.708 -9.929 9.932 1.00 1.87 H new ATOM 753 N ILE A 63 8.280 -7.480 6.372 1.00 0.23 N ATOM 754 CA ILE A 63 7.055 -7.899 5.726 1.00 0.24 C ATOM 755 C ILE A 63 7.348 -9.025 4.753 1.00 0.24 C ATOM 756 O ILE A 63 8.380 -9.023 4.078 1.00 0.23 O ATOM 757 CB ILE A 63 6.405 -6.723 4.979 1.00 0.22 C ATOM 758 CG1 ILE A 63 6.129 -5.595 5.965 1.00 0.24 C ATOM 759 CG2 ILE A 63 5.122 -7.158 4.285 1.00 0.26 C ATOM 760 CD1 ILE A 63 5.939 -4.261 5.297 1.00 0.22 C ATOM 0 H ILE A 63 8.756 -6.705 5.910 1.00 0.23 H new ATOM 0 HA ILE A 63 6.362 -8.250 6.491 1.00 0.24 H new ATOM 0 HB ILE A 63 7.090 -6.370 4.208 1.00 0.22 H new ATOM 0 HG12 ILE A 63 5.237 -5.836 6.543 1.00 0.24 H new ATOM 0 HG13 ILE A 63 6.957 -5.527 6.671 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.683 -6.307 3.765 1.00 0.26 H new ATOM 0 HG22 ILE A 63 5.346 -7.946 3.566 1.00 0.26 H new ATOM 0 HG23 ILE A 63 4.416 -7.533 5.026 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.746 -3.500 6.053 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.840 -4.001 4.742 1.00 0.22 H new ATOM 0 HD13 ILE A 63 5.093 -4.314 4.612 1.00 0.22 H new ATOM 772 N LYS A 64 6.449 -9.986 4.688 1.00 0.29 N ATOM 773 CA LYS A 64 6.631 -11.115 3.793 1.00 0.31 C ATOM 774 C LYS A 64 5.935 -10.850 2.465 1.00 0.29 C ATOM 775 O LYS A 64 4.717 -10.670 2.400 1.00 0.31 O ATOM 776 CB LYS A 64 6.137 -12.427 4.423 1.00 0.41 C ATOM 777 CG LYS A 64 4.781 -12.345 5.110 1.00 0.87 C ATOM 778 CD LYS A 64 4.915 -12.012 6.588 1.00 0.85 C ATOM 779 CE LYS A 64 3.570 -12.064 7.298 1.00 1.65 C ATOM 780 NZ LYS A 64 2.631 -11.020 6.808 1.00 2.22 N ATOM 0 H LYS A 64 5.591 -10.010 5.239 1.00 0.29 H new ATOM 0 HA LYS A 64 7.699 -11.231 3.611 1.00 0.31 H new ATOM 0 HB2 LYS A 64 6.087 -13.189 3.645 1.00 0.41 H new ATOM 0 HB3 LYS A 64 6.876 -12.763 5.151 1.00 0.41 H new ATOM 0 HG2 LYS A 64 4.171 -11.586 4.620 1.00 0.87 H new ATOM 0 HG3 LYS A 64 4.259 -13.295 4.997 1.00 0.87 H new ATOM 0 HD2 LYS A 64 5.603 -12.714 7.059 1.00 0.85 H new ATOM 0 HD3 LYS A 64 5.348 -11.018 6.700 1.00 0.85 H new ATOM 0 HE2 LYS A 64 3.123 -13.048 7.153 1.00 1.65 H new ATOM 0 HE3 LYS A 64 3.723 -11.938 8.370 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 1.761 -11.040 7.378 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 3.078 -10.085 6.891 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 2.396 -11.204 5.812 1.00 2.22 H new ATOM 794 N ILE A 65 6.738 -10.827 1.411 1.00 0.26 N ATOM 795 CA ILE A 65 6.268 -10.515 0.067 1.00 0.25 C ATOM 796 C ILE A 65 5.347 -11.613 -0.457 1.00 0.29 C ATOM 797 O ILE A 65 4.351 -11.336 -1.126 1.00 0.27 O ATOM 798 CB ILE A 65 7.458 -10.307 -0.914 1.00 0.25 C ATOM 799 CG1 ILE A 65 8.125 -8.941 -0.711 1.00 0.24 C ATOM 800 CG2 ILE A 65 7.004 -10.426 -2.359 1.00 0.28 C ATOM 801 CD1 ILE A 65 8.781 -8.739 0.641 1.00 0.24 C ATOM 0 H ILE A 65 7.737 -11.025 1.463 1.00 0.26 H new ATOM 0 HA ILE A 65 5.705 -9.584 0.127 1.00 0.25 H new ATOM 0 HB ILE A 65 8.184 -11.091 -0.697 1.00 0.25 H new ATOM 0 HG12 ILE A 65 8.878 -8.803 -1.487 1.00 0.24 H new ATOM 0 HG13 ILE A 65 7.375 -8.163 -0.853 1.00 0.24 H new ATOM 0 HG21 ILE A 65 7.856 -10.276 -3.022 1.00 0.28 H new ATOM 0 HG22 ILE A 65 6.583 -11.417 -2.528 1.00 0.28 H new ATOM 0 HG23 ILE A 65 6.246 -9.670 -2.566 1.00 0.28 H new ATOM 0 HD11 ILE A 65 9.223 -7.744 0.686 1.00 0.24 H new ATOM 0 HD12 ILE A 65 8.033 -8.839 1.427 1.00 0.24 H new ATOM 0 HD13 ILE A 65 9.559 -9.489 0.783 1.00 0.24 H new ATOM 813 N GLY A 66 5.665 -12.855 -0.123 1.00 0.38 N ATOM 814 CA GLY A 66 4.894 -13.981 -0.615 1.00 0.46 C ATOM 815 C GLY A 66 3.502 -14.059 -0.016 1.00 0.49 C ATOM 816 O GLY A 66 2.638 -14.772 -0.528 1.00 0.57 O ATOM 0 H GLY A 66 6.447 -13.105 0.483 1.00 0.38 H new ATOM 0 HA2 GLY A 66 4.812 -13.911 -1.700 1.00 0.46 H new ATOM 0 HA3 GLY A 66 5.430 -14.904 -0.394 1.00 0.46 H new ATOM 820 N ASP A 67 3.274 -13.323 1.060 1.00 0.47 N ATOM 821 CA ASP A 67 1.982 -13.348 1.740 1.00 0.52 C ATOM 822 C ASP A 67 1.179 -12.089 1.421 1.00 0.45 C ATOM 823 O ASP A 67 0.087 -11.879 1.946 1.00 0.53 O ATOM 824 CB ASP A 67 2.188 -13.492 3.253 1.00 0.64 C ATOM 825 CG ASP A 67 0.894 -13.689 4.018 1.00 0.75 C ATOM 826 OD1 ASP A 67 0.321 -14.796 3.951 1.00 0.86 O ATOM 827 OD2 ASP A 67 0.437 -12.736 4.687 1.00 0.85 O ATOM 0 H ASP A 67 3.963 -12.701 1.483 1.00 0.47 H new ATOM 0 HA ASP A 67 1.415 -14.207 1.382 1.00 0.52 H new ATOM 0 HB2 ASP A 67 2.847 -14.339 3.444 1.00 0.64 H new ATOM 0 HB3 ASP A 67 2.693 -12.603 3.630 1.00 0.64 H new ATOM 832 N LEU A 68 1.727 -11.246 0.553 1.00 0.36 N ATOM 833 CA LEU A 68 1.048 -10.026 0.142 1.00 0.32 C ATOM 834 C LEU A 68 -0.138 -10.343 -0.760 1.00 0.35 C ATOM 835 O LEU A 68 -0.090 -11.271 -1.572 1.00 0.46 O ATOM 836 CB LEU A 68 2.024 -9.094 -0.568 1.00 0.26 C ATOM 837 CG LEU A 68 3.139 -8.546 0.317 1.00 0.26 C ATOM 838 CD1 LEU A 68 4.100 -7.702 -0.497 1.00 0.27 C ATOM 839 CD2 LEU A 68 2.543 -7.732 1.450 1.00 0.35 C ATOM 0 H LEU A 68 2.640 -11.387 0.121 1.00 0.36 H new ATOM 0 HA LEU A 68 0.671 -9.526 1.034 1.00 0.32 H new ATOM 0 HB2 LEU A 68 2.473 -9.629 -1.405 1.00 0.26 H new ATOM 0 HB3 LEU A 68 1.466 -8.257 -0.987 1.00 0.26 H new ATOM 0 HG LEU A 68 3.697 -9.382 0.739 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.888 -7.320 0.152 1.00 0.27 H new ATOM 0 HD12 LEU A 68 4.542 -8.312 -1.285 1.00 0.27 H new ATOM 0 HD13 LEU A 68 3.561 -6.866 -0.944 1.00 0.27 H new ATOM 0 HD21 LEU A 68 3.344 -7.343 2.079 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.969 -6.902 1.039 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.888 -8.366 2.048 1.00 0.35 H new ATOM 851 N LYS A 69 -1.196 -9.556 -0.613 1.00 0.33 N ATOM 852 CA LYS A 69 -2.464 -9.841 -1.276 1.00 0.40 C ATOM 853 C LYS A 69 -2.611 -9.097 -2.607 1.00 0.35 C ATOM 854 O LYS A 69 -2.109 -9.553 -3.633 1.00 0.62 O ATOM 855 CB LYS A 69 -3.648 -9.519 -0.356 1.00 0.48 C ATOM 856 CG LYS A 69 -3.911 -10.564 0.726 1.00 0.69 C ATOM 857 CD LYS A 69 -2.791 -10.626 1.753 1.00 1.45 C ATOM 858 CE LYS A 69 -3.066 -11.672 2.823 1.00 1.54 C ATOM 859 NZ LYS A 69 -1.991 -11.713 3.853 1.00 2.01 N ATOM 0 H LYS A 69 -1.202 -8.713 -0.039 1.00 0.33 H new ATOM 0 HA LYS A 69 -2.465 -10.908 -1.498 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -3.469 -8.556 0.122 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -4.546 -9.410 -0.965 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -4.850 -10.334 1.229 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -4.030 -11.543 0.261 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -1.851 -10.856 1.252 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -2.672 -9.649 2.221 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -4.020 -11.457 3.304 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -3.158 -12.653 2.356 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -2.258 -12.378 4.607 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -1.102 -12.026 3.414 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -1.862 -10.764 4.258 1.00 2.01 H new ATOM 873 N ASP A 70 -3.289 -7.953 -2.585 1.00 0.22 N ATOM 874 CA ASP A 70 -3.624 -7.244 -3.821 1.00 0.18 C ATOM 875 C ASP A 70 -2.515 -6.295 -4.249 1.00 0.15 C ATOM 876 O ASP A 70 -1.655 -6.650 -5.059 1.00 0.21 O ATOM 877 CB ASP A 70 -4.933 -6.469 -3.654 1.00 0.23 C ATOM 878 CG ASP A 70 -6.005 -6.941 -4.610 1.00 0.69 C ATOM 879 OD1 ASP A 70 -5.998 -6.509 -5.781 1.00 1.09 O ATOM 880 OD2 ASP A 70 -6.858 -7.756 -4.195 1.00 1.07 O ATOM 0 H ASP A 70 -3.616 -7.498 -1.733 1.00 0.22 H new ATOM 0 HA ASP A 70 -3.743 -7.995 -4.602 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -5.289 -6.578 -2.630 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -4.747 -5.407 -3.815 1.00 0.23 H new ATOM 885 N LEU A 71 -2.542 -5.084 -3.714 1.00 0.14 N ATOM 886 CA LEU A 71 -1.502 -4.108 -3.993 1.00 0.13 C ATOM 887 C LEU A 71 -0.801 -3.683 -2.723 1.00 0.13 C ATOM 888 O LEU A 71 -1.289 -3.903 -1.613 1.00 0.15 O ATOM 889 CB LEU A 71 -2.052 -2.834 -4.636 1.00 0.12 C ATOM 890 CG LEU A 71 -2.565 -2.920 -6.071 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.785 -3.935 -6.884 1.00 0.15 C ATOM 892 CD2 LEU A 71 -4.054 -3.207 -6.090 1.00 0.12 C ATOM 0 H LEU A 71 -3.273 -4.754 -3.084 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.816 -4.605 -4.679 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.867 -2.470 -4.011 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -1.266 -2.079 -4.607 1.00 0.12 H new ATOM 0 HG LEU A 71 -2.406 -1.951 -6.544 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -2.179 -3.968 -7.900 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.734 -3.648 -6.912 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.881 -4.919 -6.426 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -4.400 -3.264 -7.122 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -4.248 -4.155 -5.589 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.585 -2.408 -5.573 1.00 0.12 H new ATOM 904 N VAL A 72 0.335 -3.050 -2.919 1.00 0.14 N ATOM 905 CA VAL A 72 1.019 -2.332 -1.867 1.00 0.14 C ATOM 906 C VAL A 72 1.106 -0.884 -2.334 1.00 0.14 C ATOM 907 O VAL A 72 0.826 -0.603 -3.497 1.00 0.16 O ATOM 908 CB VAL A 72 2.433 -2.914 -1.540 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.577 -4.346 -2.046 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.558 -2.025 -2.062 1.00 0.21 C ATOM 0 H VAL A 72 0.813 -3.019 -3.820 1.00 0.14 H new ATOM 0 HA VAL A 72 0.466 -2.424 -0.932 1.00 0.14 H new ATOM 0 HB VAL A 72 2.522 -2.934 -0.454 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.571 -4.720 -1.802 1.00 0.25 H new ATOM 0 HG12 VAL A 72 1.826 -4.977 -1.571 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.437 -4.366 -3.127 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.520 -2.471 -1.811 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.474 -1.930 -3.145 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.484 -1.039 -1.604 1.00 0.21 H new ATOM 920 N GLY A 73 1.459 0.028 -1.464 1.00 0.15 N ATOM 921 CA GLY A 73 1.527 1.410 -1.867 1.00 0.18 C ATOM 922 C GLY A 73 2.779 2.071 -1.365 1.00 0.22 C ATOM 923 O GLY A 73 3.170 1.846 -0.225 1.00 0.37 O ATOM 0 H GLY A 73 1.700 -0.155 -0.490 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.492 1.475 -2.955 1.00 0.18 H new ATOM 0 HA3 GLY A 73 0.656 1.944 -1.487 1.00 0.18 H new ATOM 927 N LEU A 74 3.424 2.871 -2.199 1.00 0.15 N ATOM 928 CA LEU A 74 4.619 3.564 -1.763 1.00 0.15 C ATOM 929 C LEU A 74 4.357 5.059 -1.626 1.00 0.14 C ATOM 930 O LEU A 74 3.772 5.691 -2.512 1.00 0.16 O ATOM 931 CB LEU A 74 5.854 3.243 -2.657 1.00 0.20 C ATOM 932 CG LEU A 74 5.978 3.890 -4.056 1.00 0.22 C ATOM 933 CD1 LEU A 74 4.704 3.746 -4.868 1.00 0.24 C ATOM 934 CD2 LEU A 74 6.407 5.350 -3.964 1.00 0.29 C ATOM 0 H LEU A 74 3.145 3.053 -3.163 1.00 0.15 H new ATOM 0 HA LEU A 74 4.877 3.190 -0.772 1.00 0.15 H new ATOM 0 HB2 LEU A 74 6.745 3.517 -2.092 1.00 0.20 H new ATOM 0 HB3 LEU A 74 5.884 2.162 -2.795 1.00 0.20 H new ATOM 0 HG LEU A 74 6.761 3.345 -4.583 1.00 0.22 H new ATOM 0 HD11 LEU A 74 4.839 4.215 -5.843 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.476 2.689 -5.003 1.00 0.24 H new ATOM 0 HD13 LEU A 74 3.881 4.230 -4.343 1.00 0.24 H new ATOM 0 HD21 LEU A 74 6.483 5.771 -4.967 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.669 5.911 -3.391 1.00 0.29 H new ATOM 0 HD23 LEU A 74 7.376 5.414 -3.469 1.00 0.29 H new ATOM 946 N ASN A 75 4.738 5.583 -0.467 1.00 0.18 N ATOM 947 CA ASN A 75 4.643 7.007 -0.159 1.00 0.20 C ATOM 948 C ASN A 75 3.226 7.531 -0.370 1.00 0.22 C ATOM 949 O ASN A 75 3.000 8.517 -1.076 1.00 0.28 O ATOM 950 CB ASN A 75 5.645 7.789 -0.999 1.00 0.25 C ATOM 951 CG ASN A 75 6.579 8.620 -0.149 1.00 0.91 C ATOM 952 OD1 ASN A 75 7.705 8.033 0.225 1.00 1.85 O flip ATOM 953 ND2 ASN A 75 6.301 9.779 0.162 1.00 0.92 N flip ATOM 0 H ASN A 75 5.126 5.026 0.294 1.00 0.18 H new ATOM 0 HA ASN A 75 4.884 7.146 0.895 1.00 0.20 H new ATOM 0 HB2 ASN A 75 6.228 7.095 -1.605 1.00 0.25 H new ATOM 0 HB3 ASN A 75 5.108 8.440 -1.689 1.00 0.25 H new ATOM 0 HD21 ASN A 75 5.422 10.193 -0.148 1.00 0.92 H new ATOM 0 HD22 ASN A 75 6.950 10.325 0.729 1.00 0.92 H new ATOM 960 N CYS A 76 2.276 6.856 0.255 1.00 0.24 N ATOM 961 CA CYS A 76 0.877 7.213 0.147 1.00 0.28 C ATOM 962 C CYS A 76 0.496 8.163 1.268 1.00 0.33 C ATOM 963 O CYS A 76 1.123 8.166 2.330 1.00 0.39 O ATOM 964 CB CYS A 76 0.011 5.959 0.234 1.00 0.33 C ATOM 965 SG CYS A 76 0.645 4.550 -0.729 1.00 1.12 S ATOM 0 H CYS A 76 2.455 6.047 0.850 1.00 0.24 H new ATOM 0 HA CYS A 76 0.714 7.701 -0.814 1.00 0.28 H new ATOM 0 HB2 CYS A 76 -0.075 5.662 1.279 1.00 0.33 H new ATOM 0 HB3 CYS A 76 -0.994 6.200 -0.113 1.00 0.33 H new ATOM 970 N SER A 77 -0.519 8.968 1.033 1.00 0.35 N ATOM 971 CA SER A 77 -1.025 9.864 2.057 1.00 0.39 C ATOM 972 C SER A 77 -2.315 9.302 2.656 1.00 0.38 C ATOM 973 O SER A 77 -3.218 8.896 1.921 1.00 0.37 O ATOM 974 CB SER A 77 -1.270 11.252 1.473 1.00 0.43 C ATOM 975 OG SER A 77 -0.068 11.811 0.964 1.00 1.26 O ATOM 0 H SER A 77 -1.012 9.022 0.142 1.00 0.35 H new ATOM 0 HA SER A 77 -0.280 9.949 2.848 1.00 0.39 H new ATOM 0 HB2 SER A 77 -2.012 11.189 0.677 1.00 0.43 H new ATOM 0 HB3 SER A 77 -1.682 11.906 2.242 1.00 0.43 H new ATOM 0 HG SER A 77 -0.252 12.700 0.594 1.00 1.26 H new ATOM 981 N PRO A 78 -2.403 9.225 3.994 1.00 0.44 N ATOM 982 CA PRO A 78 -3.605 8.754 4.678 1.00 0.46 C ATOM 983 C PRO A 78 -4.727 9.784 4.649 1.00 0.47 C ATOM 984 O PRO A 78 -4.584 10.898 5.157 1.00 0.54 O ATOM 985 CB PRO A 78 -3.147 8.510 6.125 1.00 0.56 C ATOM 986 CG PRO A 78 -1.661 8.675 6.115 1.00 0.61 C ATOM 987 CD PRO A 78 -1.342 9.563 4.950 1.00 0.56 C ATOM 0 HA PRO A 78 -4.012 7.864 4.197 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -3.615 9.219 6.808 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -3.427 7.512 6.461 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -1.313 9.118 7.048 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -1.164 7.710 6.016 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -1.364 10.617 5.225 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.351 9.360 4.545 1.00 0.56 H new ATOM 995 N LEU A 79 -5.839 9.397 4.053 1.00 0.44 N ATOM 996 CA LEU A 79 -7.006 10.251 3.955 1.00 0.49 C ATOM 997 C LEU A 79 -7.954 9.930 5.109 1.00 0.57 C ATOM 998 O LEU A 79 -8.822 9.061 4.991 1.00 0.60 O ATOM 999 CB LEU A 79 -7.699 10.009 2.609 1.00 0.46 C ATOM 1000 CG LEU A 79 -6.750 9.808 1.416 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -7.516 9.365 0.187 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -5.965 11.073 1.111 1.00 0.86 C ATOM 0 H LEU A 79 -5.958 8.480 3.623 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.713 11.299 4.015 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -8.337 9.130 2.699 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.352 10.856 2.396 1.00 0.46 H new ATOM 0 HG LEU A 79 -6.043 9.026 1.692 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -6.824 9.229 -0.644 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -8.023 8.423 0.394 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -8.253 10.124 -0.075 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -5.304 10.895 0.262 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -6.656 11.881 0.870 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -5.371 11.351 1.981 1.00 0.86 H new ATOM 1143 N ALA A 91 -3.640 11.644 -6.653 1.00 0.54 N ATOM 1144 CA ALA A 91 -2.910 10.394 -6.778 1.00 0.45 C ATOM 1145 C ALA A 91 -3.880 9.236 -6.980 1.00 0.39 C ATOM 1146 O ALA A 91 -5.066 9.450 -7.230 1.00 0.47 O ATOM 1147 CB ALA A 91 -2.050 10.171 -5.541 1.00 0.45 C ATOM 0 HA ALA A 91 -2.257 10.446 -7.649 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -1.505 9.232 -5.641 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -1.341 10.993 -5.438 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -2.687 10.128 -4.658 1.00 0.45 H new ATOM 1153 N GLN A 92 -3.381 8.015 -6.869 1.00 0.29 N ATOM 1154 CA GLN A 92 -4.210 6.840 -7.017 1.00 0.26 C ATOM 1155 C GLN A 92 -4.747 6.418 -5.650 1.00 0.22 C ATOM 1156 O GLN A 92 -3.986 6.094 -4.734 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.405 5.730 -7.713 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.553 4.354 -7.099 1.00 0.24 C ATOM 1159 CD GLN A 92 -3.182 3.238 -8.054 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -3.730 2.138 -7.973 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -2.262 3.507 -8.967 1.00 0.78 N ATOM 0 H GLN A 92 -2.399 7.816 -6.676 1.00 0.29 H new ATOM 0 HA GLN A 92 -5.073 7.054 -7.647 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -3.711 5.680 -8.758 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -2.350 6.005 -7.702 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -2.925 4.289 -6.211 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.584 4.217 -6.771 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -1.832 4.431 -9.001 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -1.983 2.790 -9.637 1.00 0.78 H new ATOM 1170 N THR A 93 -6.060 6.459 -5.510 1.00 0.18 N ATOM 1171 CA THR A 93 -6.712 6.219 -4.242 1.00 0.17 C ATOM 1172 C THR A 93 -7.053 4.745 -4.072 1.00 0.17 C ATOM 1173 O THR A 93 -7.751 4.149 -4.897 1.00 0.21 O ATOM 1174 CB THR A 93 -7.989 7.071 -4.127 1.00 0.22 C ATOM 1175 OG1 THR A 93 -8.127 7.896 -5.294 1.00 0.39 O ATOM 1176 CG2 THR A 93 -7.945 7.954 -2.888 1.00 0.29 C ATOM 0 H THR A 93 -6.703 6.660 -6.276 1.00 0.18 H new ATOM 0 HA THR A 93 -6.020 6.504 -3.449 1.00 0.17 H new ATOM 0 HB THR A 93 -8.842 6.398 -4.045 1.00 0.22 H new ATOM 0 HG1 THR A 93 -8.941 8.436 -5.219 1.00 0.39 H new ATOM 0 HG21 THR A 93 -8.859 8.546 -2.830 1.00 0.29 H new ATOM 0 HG22 THR A 93 -7.860 7.329 -1.999 1.00 0.29 H new ATOM 0 HG23 THR A 93 -7.084 8.620 -2.946 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.543 4.162 -3.009 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.785 2.759 -2.707 1.00 0.16 C ATOM 1186 C VAL A 94 -7.119 2.563 -1.237 1.00 0.19 C ATOM 1187 O VAL A 94 -6.865 3.434 -0.403 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.569 1.875 -3.051 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.400 1.737 -4.555 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.305 2.434 -2.414 1.00 0.18 C ATOM 0 H VAL A 94 -5.951 4.640 -2.330 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.631 2.458 -3.325 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.749 0.880 -2.644 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.535 1.109 -4.768 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.294 1.281 -4.981 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -5.250 2.722 -4.996 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.457 1.797 -2.668 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -4.125 3.443 -2.786 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.426 2.463 -1.331 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.690 1.416 -0.931 1.00 0.20 N ATOM 1201 CA CYS A 95 -7.995 1.055 0.439 1.00 0.24 C ATOM 1202 C CYS A 95 -7.041 -0.045 0.880 1.00 0.20 C ATOM 1203 O CYS A 95 -7.113 -1.167 0.386 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.448 0.588 0.565 1.00 0.29 C ATOM 1205 SG CYS A 95 -9.985 0.283 2.281 1.00 0.71 S ATOM 0 H CYS A 95 -7.954 0.712 -1.620 1.00 0.20 H new ATOM 0 HA CYS A 95 -7.870 1.927 1.081 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -10.100 1.339 0.120 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.576 -0.328 -0.013 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.226 -0.105 2.285 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.125 0.289 1.772 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.113 -0.657 2.217 1.00 0.21 C ATOM 1212 C CYS A 96 -5.479 -1.215 3.586 1.00 0.22 C ATOM 1213 O CYS A 96 -6.101 -0.530 4.396 1.00 0.33 O ATOM 1214 CB CYS A 96 -3.754 0.039 2.254 1.00 0.27 C ATOM 1215 SG CYS A 96 -3.327 0.878 0.690 1.00 0.61 S ATOM 0 H CYS A 96 -6.060 1.211 2.204 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.061 -1.493 1.519 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -3.750 0.770 3.063 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -2.984 -0.696 2.485 1.00 0.27 H new ATOM 1220 N THR A 97 -5.097 -2.462 3.835 1.00 0.20 N ATOM 1221 CA THR A 97 -5.512 -3.157 5.043 1.00 0.24 C ATOM 1222 C THR A 97 -4.629 -2.756 6.220 1.00 0.25 C ATOM 1223 O THR A 97 -5.056 -2.787 7.373 1.00 0.32 O ATOM 1224 CB THR A 97 -5.482 -4.691 4.844 1.00 0.29 C ATOM 1225 OG1 THR A 97 -6.073 -5.350 5.969 1.00 0.38 O ATOM 1226 CG2 THR A 97 -4.060 -5.201 4.647 1.00 0.28 C ATOM 0 H THR A 97 -4.501 -3.011 3.215 1.00 0.20 H new ATOM 0 HA THR A 97 -6.539 -2.866 5.261 1.00 0.24 H new ATOM 0 HB THR A 97 -6.056 -4.916 3.945 1.00 0.29 H new ATOM 0 HG1 THR A 97 -6.049 -6.320 5.830 1.00 0.38 H new ATOM 0 HG21 THR A 97 -4.077 -6.282 4.510 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.624 -4.731 3.766 1.00 0.28 H new ATOM 0 HG23 THR A 97 -3.461 -4.956 5.524 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.399 -2.368 5.912 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.455 -1.891 6.913 1.00 0.24 C ATOM 1236 C ASN A 98 -1.530 -0.871 6.285 1.00 0.21 C ATOM 1237 O ASN A 98 -1.464 -0.756 5.057 1.00 0.23 O ATOM 1238 CB ASN A 98 -1.624 -3.035 7.512 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.402 -3.897 8.487 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -3.016 -4.889 8.102 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -2.377 -3.529 9.760 1.00 0.63 N ATOM 0 H ASN A 98 -3.028 -2.375 4.962 1.00 0.22 H new ATOM 0 HA ASN A 98 -3.028 -1.438 7.722 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -1.247 -3.662 6.704 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -0.756 -2.616 8.021 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -2.879 -4.076 10.459 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -1.855 -2.699 10.041 1.00 0.63 H new ATOM 1248 N THR A 99 -0.817 -0.143 7.120 1.00 0.23 N ATOM 1249 CA THR A 99 0.105 0.872 6.653 1.00 0.23 C ATOM 1250 C THR A 99 1.406 0.799 7.434 1.00 0.22 C ATOM 1251 O THR A 99 1.407 0.548 8.642 1.00 0.26 O ATOM 1252 CB THR A 99 -0.511 2.283 6.783 1.00 0.31 C ATOM 1253 OG1 THR A 99 0.427 3.288 6.372 1.00 0.40 O ATOM 1254 CG2 THR A 99 -0.963 2.553 8.210 1.00 0.42 C ATOM 0 H THR A 99 -0.860 -0.237 8.135 1.00 0.23 H new ATOM 0 HA THR A 99 0.310 0.684 5.599 1.00 0.23 H new ATOM 0 HB THR A 99 -1.382 2.324 6.129 1.00 0.31 H new ATOM 0 HG1 THR A 99 0.822 3.034 5.512 1.00 0.40 H new ATOM 0 HG21 THR A 99 -1.392 3.553 8.273 1.00 0.42 H new ATOM 0 HG22 THR A 99 -1.713 1.817 8.499 1.00 0.42 H new ATOM 0 HG23 THR A 99 -0.108 2.483 8.882 1.00 0.42 H new ATOM 1262 N TYR A 100 2.510 0.973 6.733 1.00 0.24 N ATOM 1263 CA TYR A 100 3.815 0.990 7.367 1.00 0.29 C ATOM 1264 C TYR A 100 4.571 2.238 6.950 1.00 0.26 C ATOM 1265 O TYR A 100 4.385 2.745 5.837 1.00 0.25 O ATOM 1266 CB TYR A 100 4.628 -0.255 6.999 1.00 0.41 C ATOM 1267 CG TYR A 100 3.906 -1.555 7.262 1.00 0.32 C ATOM 1268 CD1 TYR A 100 3.975 -2.167 8.506 1.00 0.71 C ATOM 1269 CD2 TYR A 100 3.157 -2.173 6.269 1.00 0.58 C ATOM 1270 CE1 TYR A 100 3.318 -3.355 8.754 1.00 0.77 C ATOM 1271 CE2 TYR A 100 2.496 -3.361 6.510 1.00 0.61 C ATOM 1272 CZ TYR A 100 2.579 -3.950 7.737 1.00 0.47 C ATOM 1273 OH TYR A 100 1.926 -5.132 8.003 1.00 0.62 O ATOM 0 H TYR A 100 2.529 1.105 5.722 1.00 0.24 H new ATOM 0 HA TYR A 100 3.668 0.992 8.447 1.00 0.29 H new ATOM 0 HB2 TYR A 100 4.893 -0.205 5.943 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.561 -0.248 7.563 1.00 0.41 H new ATOM 0 HD1 TYR A 100 4.553 -1.706 9.293 1.00 0.71 H new ATOM 0 HD2 TYR A 100 3.091 -1.717 5.292 1.00 0.58 H new ATOM 0 HE1 TYR A 100 3.377 -3.818 9.728 1.00 0.77 H new ATOM 0 HE2 TYR A 100 1.913 -3.824 5.727 1.00 0.61 H new ATOM 0 HH TYR A 100 1.450 -5.430 7.200 1.00 0.62 H new ATOM 1283 N GLN A 101 5.403 2.746 7.854 1.00 0.28 N ATOM 1284 CA GLN A 101 6.224 3.918 7.579 1.00 0.28 C ATOM 1285 C GLN A 101 5.360 5.150 7.325 1.00 0.30 C ATOM 1286 O GLN A 101 5.795 6.097 6.672 1.00 0.34 O ATOM 1287 CB GLN A 101 7.126 3.657 6.373 1.00 0.25 C ATOM 1288 CG GLN A 101 8.321 2.772 6.665 1.00 0.27 C ATOM 1289 CD GLN A 101 9.575 3.563 6.930 1.00 0.31 C ATOM 1290 OE1 GLN A 101 9.412 4.768 7.420 1.00 0.80 O flip ATOM 1291 NE2 GLN A 101 10.684 3.099 6.667 1.00 0.67 N flip ATOM 0 H GLN A 101 5.526 2.360 8.790 1.00 0.28 H new ATOM 0 HA GLN A 101 6.841 4.110 8.457 1.00 0.28 H new ATOM 0 HB2 GLN A 101 6.532 3.196 5.584 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.482 4.612 5.988 1.00 0.25 H new ATOM 0 HG2 GLN A 101 8.102 2.145 7.529 1.00 0.27 H new ATOM 0 HG3 GLN A 101 8.489 2.104 5.820 1.00 0.27 H new ATOM 0 HE21 GLN A 101 10.765 2.156 6.287 1.00 0.67 H new ATOM 0 HE22 GLN A 101 11.522 3.657 6.829 1.00 0.67 H new ATOM 1300 N HIS A 102 4.129 5.114 7.836 1.00 0.35 N ATOM 1301 CA HIS A 102 3.187 6.233 7.736 1.00 0.40 C ATOM 1302 C HIS A 102 2.734 6.476 6.296 1.00 0.34 C ATOM 1303 O HIS A 102 2.089 7.486 6.006 1.00 0.38 O ATOM 1304 CB HIS A 102 3.784 7.518 8.324 1.00 0.49 C ATOM 1305 CG HIS A 102 3.964 7.479 9.813 1.00 1.01 C ATOM 1306 ND1 HIS A 102 3.158 8.176 10.686 1.00 1.49 N ATOM 1307 CD2 HIS A 102 4.866 6.823 10.580 1.00 1.41 C ATOM 1308 CE1 HIS A 102 3.560 7.954 11.924 1.00 2.12 C ATOM 1309 NE2 HIS A 102 4.591 7.137 11.888 1.00 2.09 N ATOM 0 H HIS A 102 3.754 4.306 8.333 1.00 0.35 H new ATOM 0 HA HIS A 102 2.310 5.955 8.321 1.00 0.40 H new ATOM 0 HB2 HIS A 102 4.750 7.705 7.856 1.00 0.49 H new ATOM 0 HB3 HIS A 102 3.138 8.358 8.068 1.00 0.49 H new ATOM 0 HD2 HIS A 102 5.655 6.174 10.229 1.00 1.41 H new ATOM 0 HE1 HIS A 102 3.117 8.372 12.816 1.00 2.12 H new ATOM 0 HE2 HIS A 102 5.103 6.793 12.700 1.00 2.09 H new ATOM 1318 N GLY A 103 3.066 5.558 5.395 1.00 0.28 N ATOM 1319 CA GLY A 103 2.593 5.667 4.033 1.00 0.25 C ATOM 1320 C GLY A 103 3.603 5.192 3.009 1.00 0.22 C ATOM 1321 O GLY A 103 3.229 4.855 1.889 1.00 0.22 O ATOM 0 H GLY A 103 3.652 4.745 5.585 1.00 0.28 H new ATOM 0 HA2 GLY A 103 1.677 5.086 3.926 1.00 0.25 H new ATOM 0 HA3 GLY A 103 2.338 6.706 3.826 1.00 0.25 H new ATOM 1325 N LEU A 104 4.884 5.178 3.386 1.00 0.22 N ATOM 1326 CA LEU A 104 5.958 4.769 2.479 1.00 0.22 C ATOM 1327 C LEU A 104 5.693 3.388 1.881 1.00 0.19 C ATOM 1328 O LEU A 104 6.044 3.135 0.733 1.00 0.21 O ATOM 1329 CB LEU A 104 7.316 4.760 3.189 1.00 0.26 C ATOM 1330 CG LEU A 104 7.671 6.019 3.989 1.00 0.31 C ATOM 1331 CD1 LEU A 104 9.123 5.975 4.422 1.00 0.36 C ATOM 1332 CD2 LEU A 104 7.393 7.277 3.199 1.00 0.34 C ATOM 0 H LEU A 104 5.203 5.446 4.317 1.00 0.22 H new ATOM 0 HA LEU A 104 5.982 5.503 1.674 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.343 3.906 3.865 1.00 0.26 H new ATOM 0 HB3 LEU A 104 8.092 4.599 2.441 1.00 0.26 H new ATOM 0 HG LEU A 104 7.037 6.040 4.876 1.00 0.31 H new ATOM 0 HD11 LEU A 104 9.361 6.875 4.989 1.00 0.36 H new ATOM 0 HD12 LEU A 104 9.290 5.098 5.047 1.00 0.36 H new ATOM 0 HD13 LEU A 104 9.764 5.921 3.542 1.00 0.36 H new ATOM 0 HD21 LEU A 104 7.657 8.149 3.798 1.00 0.34 H new ATOM 0 HD22 LEU A 104 7.987 7.272 2.285 1.00 0.34 H new ATOM 0 HD23 LEU A 104 6.334 7.319 2.943 1.00 0.34 H new ATOM 1344 N VAL A 105 5.100 2.500 2.672 1.00 0.19 N ATOM 1345 CA VAL A 105 4.681 1.181 2.195 1.00 0.19 C ATOM 1346 C VAL A 105 3.382 0.747 2.859 1.00 0.20 C ATOM 1347 O VAL A 105 3.298 0.629 4.081 1.00 0.41 O ATOM 1348 CB VAL A 105 5.747 0.101 2.444 1.00 0.26 C ATOM 1349 CG1 VAL A 105 6.723 0.039 1.286 1.00 0.86 C ATOM 1350 CG2 VAL A 105 6.490 0.369 3.738 1.00 0.69 C ATOM 0 H VAL A 105 4.896 2.670 3.657 1.00 0.19 H new ATOM 0 HA VAL A 105 4.534 1.282 1.120 1.00 0.19 H new ATOM 0 HB VAL A 105 5.241 -0.861 2.527 1.00 0.26 H new ATOM 0 HG11 VAL A 105 7.470 -0.731 1.480 1.00 0.86 H new ATOM 0 HG12 VAL A 105 6.185 -0.201 0.369 1.00 0.86 H new ATOM 0 HG13 VAL A 105 7.217 1.004 1.175 1.00 0.86 H new ATOM 0 HG21 VAL A 105 7.239 -0.407 3.895 1.00 0.69 H new ATOM 0 HG22 VAL A 105 6.980 1.341 3.681 1.00 0.69 H new ATOM 0 HG23 VAL A 105 5.785 0.366 4.570 1.00 0.69 H new ATOM 1360 N ASN A 106 2.370 0.528 2.046 1.00 0.22 N ATOM 1361 CA ASN A 106 1.083 0.049 2.527 1.00 0.24 C ATOM 1362 C ASN A 106 0.814 -1.340 1.978 1.00 0.23 C ATOM 1363 O ASN A 106 1.442 -1.751 1.008 1.00 0.29 O ATOM 1364 CB ASN A 106 -0.039 0.999 2.112 1.00 0.37 C ATOM 1365 CG ASN A 106 0.076 2.365 2.760 1.00 0.51 C ATOM 1366 OD1 ASN A 106 0.623 2.506 3.852 1.00 0.91 O ATOM 1367 ND2 ASN A 106 -0.450 3.380 2.100 1.00 0.88 N ATOM 0 H ASN A 106 2.411 0.675 1.037 1.00 0.22 H new ATOM 0 HA ASN A 106 1.114 0.009 3.616 1.00 0.24 H new ATOM 0 HB2 ASN A 106 -0.029 1.114 1.028 1.00 0.37 H new ATOM 0 HB3 ASN A 106 -0.999 0.557 2.376 1.00 0.37 H new ATOM 0 HD21 ASN A 106 -0.410 4.320 2.494 1.00 0.88 H new ATOM 0 HD22 ASN A 106 -0.896 3.224 1.196 1.00 0.88 H new ATOM 1374 N VAL A 107 -0.112 -2.061 2.597 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.420 -3.426 2.178 1.00 0.21 C ATOM 1376 C VAL A 107 -1.910 -3.642 2.007 1.00 0.20 C ATOM 1377 O VAL A 107 -2.721 -2.936 2.610 1.00 0.21 O ATOM 1378 CB VAL A 107 0.098 -4.474 3.177 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.612 -4.576 3.127 1.00 0.30 C ATOM 1380 CG2 VAL A 107 -0.366 -4.155 4.588 1.00 0.27 C ATOM 0 H VAL A 107 -0.662 -1.727 3.388 1.00 0.20 H new ATOM 0 HA VAL A 107 0.086 -3.554 1.221 1.00 0.21 H new ATOM 0 HB VAL A 107 -0.318 -5.439 2.889 1.00 0.26 H new ATOM 0 HG11 VAL A 107 1.950 -5.324 3.844 1.00 0.30 H new ATOM 0 HG12 VAL A 107 1.924 -4.867 2.124 1.00 0.30 H new ATOM 0 HG13 VAL A 107 2.050 -3.610 3.377 1.00 0.30 H new ATOM 0 HG21 VAL A 107 0.014 -4.911 5.275 1.00 0.27 H new ATOM 0 HG22 VAL A 107 0.011 -3.175 4.882 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.456 -4.150 4.620 1.00 0.27 H new ATOM 1390 N GLY A 108 -2.256 -4.641 1.200 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.645 -4.984 0.969 1.00 0.20 C ATOM 1392 C GLY A 108 -4.432 -3.815 0.432 1.00 0.15 C ATOM 1393 O GLY A 108 -5.474 -3.456 0.976 1.00 0.16 O ATOM 0 H GLY A 108 -1.588 -5.225 0.697 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.702 -5.814 0.264 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -4.094 -5.326 1.901 1.00 0.20 H new ATOM 1397 N CYS A 109 -3.930 -3.221 -0.634 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.547 -2.036 -1.202 1.00 0.13 C ATOM 1399 C CYS A 109 -5.456 -2.406 -2.361 1.00 0.13 C ATOM 1400 O CYS A 109 -5.059 -3.138 -3.260 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.470 -1.062 -1.676 1.00 0.16 C ATOM 1402 SG CYS A 109 -2.309 -0.526 -0.369 1.00 0.43 S ATOM 0 H CYS A 109 -3.095 -3.540 -1.125 1.00 0.13 H new ATOM 0 HA CYS A 109 -5.149 -1.558 -0.429 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.902 -1.530 -2.480 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -3.954 -0.182 -2.099 1.00 0.16 H new ATOM 1407 N THR A 110 -6.685 -1.924 -2.308 1.00 0.16 N ATOM 1408 CA THR A 110 -7.643 -2.137 -3.376 1.00 0.19 C ATOM 1409 C THR A 110 -8.155 -0.799 -3.905 1.00 0.20 C ATOM 1410 O THR A 110 -8.572 0.058 -3.126 1.00 0.21 O ATOM 1411 CB THR A 110 -8.829 -2.995 -2.889 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.288 -2.522 -1.611 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.434 -4.459 -2.779 1.00 0.30 C ATOM 0 H THR A 110 -7.045 -1.376 -1.527 1.00 0.16 H new ATOM 0 HA THR A 110 -7.137 -2.670 -4.181 1.00 0.19 H new ATOM 0 HB THR A 110 -9.633 -2.907 -3.620 1.00 0.24 H new ATOM 0 HG1 THR A 110 -10.042 -3.071 -1.310 1.00 0.25 H new ATOM 0 HG21 THR A 110 -9.288 -5.041 -2.434 1.00 0.30 H new ATOM 0 HG22 THR A 110 -8.116 -4.825 -3.756 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.614 -4.562 -2.069 1.00 0.30 H new ATOM 1421 N PRO A 111 -8.079 -0.586 -5.230 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.543 0.653 -5.873 1.00 0.25 C ATOM 1423 C PRO A 111 -9.985 1.001 -5.521 1.00 0.28 C ATOM 1424 O PRO A 111 -10.915 0.270 -5.861 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.422 0.349 -7.367 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.377 -0.706 -7.455 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.511 -1.532 -6.208 1.00 0.32 C ATOM 0 HA PRO A 111 -7.959 1.514 -5.546 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.370 0.002 -7.779 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -8.136 1.237 -7.930 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.517 -1.319 -8.345 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.383 -0.265 -7.525 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -8.165 -2.390 -6.363 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -6.548 -1.921 -5.878 1.00 0.32 H new ATOM 1435 N ILE A 112 -10.155 2.119 -4.832 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.477 2.599 -4.462 1.00 0.36 C ATOM 1437 C ILE A 112 -11.940 3.671 -5.447 1.00 0.52 C ATOM 1438 O ILE A 112 -11.181 4.579 -5.795 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.500 3.164 -3.018 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -12.836 3.859 -2.733 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.338 4.117 -2.781 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -12.879 4.581 -1.405 1.00 0.59 C ATOM 0 H ILE A 112 -9.389 2.714 -4.516 1.00 0.29 H new ATOM 0 HA ILE A 112 -12.159 1.750 -4.499 1.00 0.36 H new ATOM 0 HB ILE A 112 -11.391 2.327 -2.328 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -13.040 4.573 -3.531 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.633 3.116 -2.758 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.381 4.497 -1.760 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.397 3.588 -2.932 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -10.402 4.950 -3.481 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -13.856 5.047 -1.276 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -12.707 3.869 -0.598 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -12.105 5.348 -1.383 1.00 0.59 H new