USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=17 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 68:sc= 1.12 USER MOD Set 1.2: A 106 ASN : amide:sc= 0.708 K(o=1.8,f=-5.7!) USER MOD Set 2.1: A 44 THR OG1 : rot -134:sc= 1.13 USER MOD Set 2.2: A 92 GLN : amide:sc= 0.655 K(o=1.8,f=-3.1) USER MOD Set 3.1: A 69 LYS NZ :NH3+ 178:sc= 0.015 (180deg=0) USER MOD Set 3.2: A 97 THR OG1 : rot -120:sc= 0.0144 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 180:sc= -1.42 USER MOD Single : A 42 ASN : amide:sc= -0.053 K(o=-0.053,f=-1.9!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot -60:sc= 0.379 USER MOD Single : A 48 LYS NZ :NH3+ 153:sc= 1.98 (180deg=0.886) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 145:sc= -2.03! (180deg=-3.77!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 72:sc= 1.21 USER MOD Single : A 62 ASN : amide:sc= -0.991 X(o=-0.99,f=-0.77) USER MOD Single : A 64 LYS NZ :NH3+ -158:sc= 0.509 (180deg=0.285) USER MOD Single : A 75 ASN : amide:sc= -1.85 K(o=-1.9,f=-0.12) 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 98 ASN : amide:sc= -0.265 K(o=-0.27,f=-2.2!) USER MOD Single : A 100 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 GLN : amide:sc= -3.61! C(o=-3.6!,f=-2!) 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 -8.656 6.174 4.093 1.00 0.59 N ATOM 374 CA VAL A 38 -8.359 5.741 2.739 1.00 0.45 C ATOM 375 C VAL A 38 -6.931 6.161 2.427 1.00 0.36 C ATOM 376 O VAL A 38 -6.341 6.912 3.193 1.00 0.41 O ATOM 377 CB VAL A 38 -9.358 6.365 1.734 1.00 0.41 C ATOM 378 CG1 VAL A 38 -9.046 5.972 0.300 1.00 0.35 C ATOM 379 CG2 VAL A 38 -10.770 5.951 2.092 1.00 0.54 C ATOM 0 HA VAL A 38 -8.458 4.659 2.653 1.00 0.45 H new ATOM 0 HB VAL A 38 -9.263 7.449 1.802 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -9.772 6.433 -0.370 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -8.044 6.313 0.039 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -9.097 4.888 0.201 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.470 6.392 1.382 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -10.851 4.865 2.054 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -11.007 6.298 3.098 1.00 0.54 H new ATOM 389 N TYR A 39 -6.350 5.679 1.352 1.00 0.31 N ATOM 390 CA TYR A 39 -4.970 6.013 1.066 1.00 0.28 C ATOM 391 C TYR A 39 -4.781 6.504 -0.359 1.00 0.24 C ATOM 392 O TYR A 39 -5.319 5.942 -1.312 1.00 0.28 O ATOM 393 CB TYR A 39 -4.069 4.818 1.357 1.00 0.33 C ATOM 394 CG TYR A 39 -4.133 4.364 2.800 1.00 0.34 C ATOM 395 CD1 TYR A 39 -3.380 4.991 3.782 1.00 0.53 C ATOM 396 CD2 TYR A 39 -4.935 3.293 3.173 1.00 0.75 C ATOM 397 CE1 TYR A 39 -3.425 4.569 5.096 1.00 0.57 C ATOM 398 CE2 TYR A 39 -4.989 2.866 4.485 1.00 0.78 C ATOM 399 CZ TYR A 39 -4.274 3.555 5.455 1.00 0.46 C ATOM 400 OH TYR A 39 -4.282 3.078 6.748 1.00 0.52 O ATOM 0 H TYR A 39 -6.799 5.066 0.672 1.00 0.31 H new ATOM 0 HA TYR A 39 -4.687 6.837 1.721 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -4.354 3.989 0.709 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -3.040 5.078 1.109 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -2.747 5.824 3.514 1.00 0.53 H new ATOM 0 HD2 TYR A 39 -5.526 2.786 2.425 1.00 0.75 H new ATOM 0 HE1 TYR A 39 -2.794 5.036 5.838 1.00 0.57 H new ATOM 0 HE2 TYR A 39 -5.582 2.004 4.754 1.00 0.78 H new ATOM 0 HH TYR A 39 -4.945 2.361 6.828 1.00 0.52 H new ATOM 410 N CYS A 40 -4.017 7.570 -0.481 1.00 0.22 N ATOM 411 CA CYS A 40 -3.734 8.183 -1.763 1.00 0.22 C ATOM 412 C CYS A 40 -2.275 7.977 -2.127 1.00 0.22 C ATOM 413 O CYS A 40 -1.395 8.709 -1.664 1.00 0.30 O ATOM 414 CB CYS A 40 -4.048 9.673 -1.709 1.00 0.30 C ATOM 415 SG CYS A 40 -3.855 10.524 -3.302 1.00 0.82 S ATOM 0 H CYS A 40 -3.573 8.038 0.309 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.359 7.715 -2.523 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -5.072 9.806 -1.359 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -3.396 10.145 -0.974 1.00 0.30 H new ATOM 0 HG CYS A 40 -4.145 11.783 -3.159 1.00 0.82 H new ATOM 420 N CYS A 41 -2.015 6.981 -2.946 1.00 0.18 N ATOM 421 CA CYS A 41 -0.656 6.610 -3.277 1.00 0.21 C ATOM 422 C CYS A 41 -0.284 7.197 -4.624 1.00 0.22 C ATOM 423 O CYS A 41 -1.058 7.131 -5.576 1.00 0.24 O ATOM 424 CB CYS A 41 -0.516 5.086 -3.312 1.00 0.20 C ATOM 425 SG CYS A 41 -1.189 4.207 -1.851 1.00 0.24 S ATOM 0 H CYS A 41 -2.731 6.411 -3.397 1.00 0.18 H new ATOM 0 HA CYS A 41 0.017 7.003 -2.514 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -1.018 4.711 -4.204 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.540 4.836 -3.412 1.00 0.20 H new ATOM 430 N ASN A 42 0.905 7.786 -4.682 1.00 0.25 N ATOM 431 CA ASN A 42 1.451 8.340 -5.921 1.00 0.30 C ATOM 432 C ASN A 42 1.392 7.308 -7.031 1.00 0.26 C ATOM 433 O ASN A 42 1.256 7.639 -8.209 1.00 0.32 O ATOM 434 CB ASN A 42 2.902 8.761 -5.712 1.00 0.38 C ATOM 435 CG ASN A 42 3.053 9.970 -4.807 1.00 1.21 C ATOM 436 OD1 ASN A 42 2.217 10.229 -3.941 1.00 2.08 O ATOM 437 ND2 ASN A 42 4.138 10.704 -4.991 1.00 1.79 N ATOM 0 H ASN A 42 1.519 7.894 -3.874 1.00 0.25 H new ATOM 0 HA ASN A 42 0.853 9.208 -6.200 1.00 0.30 H new ATOM 0 HB2 ASN A 42 3.457 7.926 -5.286 1.00 0.38 H new ATOM 0 HB3 ASN A 42 3.352 8.982 -6.680 1.00 0.38 H new ATOM 0 HD21 ASN A 42 4.307 11.520 -4.403 1.00 1.79 H new ATOM 0 HD22 ASN A 42 4.805 10.454 -5.721 1.00 1.79 H new ATOM 444 N LYS A 43 1.501 6.057 -6.621 1.00 0.22 N ATOM 445 CA LYS A 43 1.439 4.920 -7.507 1.00 0.20 C ATOM 446 C LYS A 43 1.364 3.659 -6.663 1.00 0.18 C ATOM 447 O LYS A 43 2.110 3.517 -5.695 1.00 0.27 O ATOM 448 CB LYS A 43 2.686 4.882 -8.390 1.00 0.26 C ATOM 449 CG LYS A 43 2.721 3.709 -9.359 1.00 0.80 C ATOM 450 CD LYS A 43 1.608 3.798 -10.394 1.00 1.17 C ATOM 451 CE LYS A 43 1.756 5.034 -11.265 1.00 1.79 C ATOM 452 NZ LYS A 43 0.709 5.106 -12.316 1.00 2.58 N ATOM 0 H LYS A 43 1.638 5.803 -5.643 1.00 0.22 H new ATOM 0 HA LYS A 43 0.561 4.992 -8.149 1.00 0.20 H new ATOM 0 HB2 LYS A 43 2.746 5.811 -8.957 1.00 0.26 H new ATOM 0 HB3 LYS A 43 3.569 4.840 -7.753 1.00 0.26 H new ATOM 0 HG2 LYS A 43 3.686 3.684 -9.864 1.00 0.80 H new ATOM 0 HG3 LYS A 43 2.627 2.776 -8.804 1.00 0.80 H new ATOM 0 HD2 LYS A 43 1.620 2.906 -11.021 1.00 1.17 H new ATOM 0 HD3 LYS A 43 0.642 3.820 -9.890 1.00 1.17 H new ATOM 0 HE2 LYS A 43 1.704 5.926 -10.640 1.00 1.79 H new ATOM 0 HE3 LYS A 43 2.740 5.031 -11.734 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 0.848 5.964 -12.886 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 0.774 4.268 -12.929 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 -0.230 5.136 -11.869 1.00 2.58 H new ATOM 466 N THR A 44 0.445 2.768 -6.970 1.00 0.15 N ATOM 467 CA THR A 44 0.448 1.487 -6.299 1.00 0.16 C ATOM 468 C THR A 44 1.337 0.494 -7.023 1.00 0.21 C ATOM 469 O THR A 44 1.560 0.592 -8.232 1.00 0.37 O ATOM 470 CB THR A 44 -0.959 0.907 -6.146 1.00 0.19 C ATOM 471 OG1 THR A 44 -1.665 0.993 -7.387 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.702 1.639 -5.044 1.00 0.21 C ATOM 0 H THR A 44 -0.294 2.901 -7.660 1.00 0.15 H new ATOM 0 HA THR A 44 0.847 1.663 -5.300 1.00 0.16 H new ATOM 0 HB THR A 44 -0.887 -0.145 -5.870 1.00 0.19 H new ATOM 0 HG1 THR A 44 -2.567 1.342 -7.227 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.703 1.221 -4.940 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.162 1.526 -4.104 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.775 2.697 -5.295 1.00 0.21 H new ATOM 480 N GLU A 45 1.856 -0.445 -6.262 1.00 0.14 N ATOM 481 CA GLU A 45 2.743 -1.460 -6.794 1.00 0.19 C ATOM 482 C GLU A 45 2.135 -2.839 -6.573 1.00 0.16 C ATOM 483 O GLU A 45 1.528 -3.096 -5.535 1.00 0.15 O ATOM 484 CB GLU A 45 4.113 -1.355 -6.126 1.00 0.27 C ATOM 485 CG GLU A 45 5.165 -2.240 -6.764 1.00 0.51 C ATOM 486 CD GLU A 45 5.286 -2.013 -8.257 1.00 0.56 C ATOM 487 OE1 GLU A 45 5.911 -1.009 -8.657 1.00 1.12 O ATOM 488 OE2 GLU A 45 4.769 -2.839 -9.038 1.00 1.07 O ATOM 0 H GLU A 45 1.677 -0.528 -5.261 1.00 0.14 H new ATOM 0 HA GLU A 45 2.872 -1.306 -7.865 1.00 0.19 H new ATOM 0 HB2 GLU A 45 4.449 -0.319 -6.165 1.00 0.27 H new ATOM 0 HB3 GLU A 45 4.016 -1.620 -5.073 1.00 0.27 H new ATOM 0 HG2 GLU A 45 6.129 -2.051 -6.292 1.00 0.51 H new ATOM 0 HG3 GLU A 45 4.918 -3.285 -6.577 1.00 0.51 H new ATOM 495 N ASP A 46 2.290 -3.716 -7.552 1.00 0.25 N ATOM 496 CA ASP A 46 1.697 -5.049 -7.492 1.00 0.27 C ATOM 497 C ASP A 46 2.367 -5.892 -6.432 1.00 0.28 C ATOM 498 O ASP A 46 3.513 -6.297 -6.596 1.00 0.34 O ATOM 499 CB ASP A 46 1.801 -5.755 -8.843 1.00 0.40 C ATOM 500 CG ASP A 46 0.764 -5.270 -9.827 1.00 1.08 C ATOM 501 OD1 ASP A 46 -0.386 -5.749 -9.765 1.00 1.40 O ATOM 502 OD2 ASP A 46 1.094 -4.404 -10.664 1.00 1.77 O ATOM 0 H ASP A 46 2.823 -3.531 -8.402 1.00 0.25 H new ATOM 0 HA ASP A 46 0.645 -4.926 -7.235 1.00 0.27 H new ATOM 0 HB2 ASP A 46 2.796 -5.594 -9.259 1.00 0.40 H new ATOM 0 HB3 ASP A 46 1.686 -6.829 -8.698 1.00 0.40 H new ATOM 507 N SER A 47 1.638 -6.181 -5.355 1.00 0.28 N ATOM 508 CA SER A 47 2.192 -6.947 -4.245 1.00 0.37 C ATOM 509 C SER A 47 2.515 -8.380 -4.665 1.00 0.49 C ATOM 510 O SER A 47 3.122 -9.140 -3.914 1.00 0.68 O ATOM 511 CB SER A 47 1.225 -6.956 -3.065 1.00 0.48 C ATOM 512 OG SER A 47 0.030 -7.645 -3.382 1.00 0.92 O ATOM 0 H SER A 47 0.666 -5.897 -5.230 1.00 0.28 H new ATOM 0 HA SER A 47 3.120 -6.463 -3.941 1.00 0.37 H new ATOM 0 HB2 SER A 47 1.702 -7.428 -2.206 1.00 0.48 H new ATOM 0 HB3 SER A 47 0.991 -5.931 -2.777 1.00 0.48 H new ATOM 0 HG SER A 47 -0.411 -7.204 -4.138 1.00 0.92 H new ATOM 518 N LYS A 48 2.091 -8.744 -5.862 1.00 0.43 N ATOM 519 CA LYS A 48 2.406 -10.033 -6.422 1.00 0.54 C ATOM 520 C LYS A 48 3.857 -10.068 -6.869 1.00 0.67 C ATOM 521 O LYS A 48 4.543 -11.079 -6.744 1.00 0.90 O ATOM 522 CB LYS A 48 1.484 -10.333 -7.603 1.00 0.52 C ATOM 523 CG LYS A 48 0.055 -10.564 -7.192 1.00 0.55 C ATOM 524 CD LYS A 48 -0.689 -9.280 -6.865 1.00 1.39 C ATOM 525 CE LYS A 48 -0.874 -8.404 -8.096 1.00 2.18 C ATOM 526 NZ LYS A 48 -1.801 -7.267 -7.848 1.00 2.77 N ATOM 0 H LYS A 48 1.521 -8.152 -6.466 1.00 0.43 H new ATOM 0 HA LYS A 48 2.256 -10.795 -5.657 1.00 0.54 H new ATOM 0 HB2 LYS A 48 1.523 -9.502 -8.307 1.00 0.52 H new ATOM 0 HB3 LYS A 48 1.852 -11.214 -8.129 1.00 0.52 H new ATOM 0 HG2 LYS A 48 -0.467 -11.085 -7.995 1.00 0.55 H new ATOM 0 HG3 LYS A 48 0.036 -11.219 -6.321 1.00 0.55 H new ATOM 0 HD2 LYS A 48 -1.664 -9.523 -6.442 1.00 1.39 H new ATOM 0 HD3 LYS A 48 -0.140 -8.726 -6.104 1.00 1.39 H new ATOM 0 HE2 LYS A 48 0.095 -8.017 -8.412 1.00 2.18 H new ATOM 0 HE3 LYS A 48 -1.258 -9.011 -8.916 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 -1.564 -6.481 -8.486 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 -2.780 -7.572 -8.023 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 -1.708 -6.952 -6.861 1.00 2.77 H new ATOM 540 N HIS A 49 4.313 -8.938 -7.382 1.00 0.61 N ATOM 541 CA HIS A 49 5.655 -8.817 -7.926 1.00 0.79 C ATOM 542 C HIS A 49 6.245 -7.443 -7.631 1.00 0.60 C ATOM 543 O HIS A 49 6.469 -6.648 -8.548 1.00 0.62 O ATOM 544 CB HIS A 49 5.637 -9.033 -9.436 1.00 1.05 C ATOM 545 CG HIS A 49 5.461 -10.459 -9.865 1.00 1.41 C ATOM 546 ND1 HIS A 49 6.518 -11.307 -10.102 1.00 1.95 N ATOM 547 CD2 HIS A 49 4.342 -11.183 -10.106 1.00 1.48 C ATOM 548 CE1 HIS A 49 6.061 -12.485 -10.473 1.00 2.33 C ATOM 549 NE2 HIS A 49 4.742 -12.440 -10.485 1.00 2.03 N ATOM 0 H HIS A 49 3.764 -8.080 -7.433 1.00 0.61 H new ATOM 0 HA HIS A 49 6.273 -9.579 -7.451 1.00 0.79 H new ATOM 0 HB2 HIS A 49 4.831 -8.437 -9.865 1.00 1.05 H new ATOM 0 HB3 HIS A 49 6.570 -8.655 -9.854 1.00 1.05 H new ATOM 0 HD2 HIS A 49 3.323 -10.835 -10.016 1.00 1.48 H new ATOM 0 HE1 HIS A 49 6.665 -13.344 -10.725 1.00 2.33 H new ATOM 0 HE2 HIS A 49 4.123 -13.211 -10.734 1.00 2.03 H new ATOM 558 N LEU A 50 6.465 -7.152 -6.356 1.00 0.50 N ATOM 559 CA LEU A 50 7.135 -5.919 -5.960 1.00 0.37 C ATOM 560 C LEU A 50 8.532 -5.827 -6.550 1.00 0.36 C ATOM 561 O LEU A 50 9.163 -6.835 -6.877 1.00 0.44 O ATOM 562 CB LEU A 50 7.259 -5.813 -4.442 1.00 0.40 C ATOM 563 CG LEU A 50 5.962 -5.629 -3.672 1.00 0.45 C ATOM 564 CD1 LEU A 50 5.022 -4.686 -4.401 1.00 1.04 C ATOM 565 CD2 LEU A 50 5.317 -6.960 -3.389 1.00 1.16 C ATOM 0 H LEU A 50 6.190 -7.752 -5.578 1.00 0.50 H new ATOM 0 HA LEU A 50 6.519 -5.104 -6.341 1.00 0.37 H new ATOM 0 HB2 LEU A 50 7.750 -6.714 -4.075 1.00 0.40 H new ATOM 0 HB3 LEU A 50 7.916 -4.975 -4.210 1.00 0.40 H new ATOM 0 HG LEU A 50 6.195 -5.168 -2.712 1.00 0.45 H new ATOM 0 HD11 LEU A 50 4.102 -4.573 -3.827 1.00 1.04 H new ATOM 0 HD12 LEU A 50 5.500 -3.713 -4.516 1.00 1.04 H new ATOM 0 HD13 LEU A 50 4.788 -5.094 -5.384 1.00 1.04 H new ATOM 0 HD21 LEU A 50 4.390 -6.805 -2.837 1.00 1.16 H new ATOM 0 HD22 LEU A 50 5.099 -7.466 -4.330 1.00 1.16 H new ATOM 0 HD23 LEU A 50 5.994 -7.574 -2.795 1.00 1.16 H new ATOM 577 N ASP A 51 9.010 -4.600 -6.644 1.00 0.36 N ATOM 578 CA ASP A 51 10.354 -4.320 -7.114 1.00 0.44 C ATOM 579 C ASP A 51 11.347 -4.688 -6.026 1.00 0.37 C ATOM 580 O ASP A 51 10.954 -4.804 -4.869 1.00 0.35 O ATOM 581 CB ASP A 51 10.478 -2.836 -7.449 1.00 0.59 C ATOM 582 CG ASP A 51 11.755 -2.502 -8.188 1.00 1.01 C ATOM 583 OD1 ASP A 51 11.788 -2.664 -9.428 1.00 1.28 O ATOM 584 OD2 ASP A 51 12.731 -2.081 -7.529 1.00 1.81 O ATOM 0 H ASP A 51 8.476 -3.767 -6.396 1.00 0.36 H new ATOM 0 HA ASP A 51 10.562 -4.906 -8.009 1.00 0.44 H new ATOM 0 HB2 ASP A 51 9.624 -2.533 -8.055 1.00 0.59 H new ATOM 0 HB3 ASP A 51 10.436 -2.256 -6.527 1.00 0.59 H new ATOM 589 N LYS A 52 12.615 -4.874 -6.361 1.00 0.38 N ATOM 590 CA LYS A 52 13.602 -5.183 -5.333 1.00 0.36 C ATOM 591 C LYS A 52 13.744 -4.021 -4.363 1.00 0.30 C ATOM 592 O LYS A 52 13.999 -4.225 -3.177 1.00 0.30 O ATOM 593 CB LYS A 52 14.980 -5.558 -5.896 1.00 0.47 C ATOM 594 CG LYS A 52 15.726 -4.439 -6.621 1.00 1.21 C ATOM 595 CD LYS A 52 15.202 -4.184 -8.030 1.00 2.20 C ATOM 596 CE LYS A 52 15.659 -5.240 -9.038 1.00 2.80 C ATOM 597 NZ LYS A 52 15.034 -6.574 -8.822 1.00 3.23 N ATOM 0 H LYS A 52 12.980 -4.819 -7.312 1.00 0.38 H new ATOM 0 HA LYS A 52 13.224 -6.063 -4.812 1.00 0.36 H new ATOM 0 HB2 LYS A 52 15.603 -5.913 -5.075 1.00 0.47 H new ATOM 0 HB3 LYS A 52 14.855 -6.393 -6.586 1.00 0.47 H new ATOM 0 HG2 LYS A 52 15.646 -3.521 -6.039 1.00 1.21 H new ATOM 0 HG3 LYS A 52 16.785 -4.692 -6.674 1.00 1.21 H new ATOM 0 HD2 LYS A 52 14.113 -4.159 -8.007 1.00 2.20 H new ATOM 0 HD3 LYS A 52 15.537 -3.202 -8.364 1.00 2.20 H new ATOM 0 HE2 LYS A 52 15.424 -4.896 -10.045 1.00 2.80 H new ATOM 0 HE3 LYS A 52 16.743 -5.341 -8.981 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 14.873 -7.035 -9.740 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 15.667 -7.164 -8.245 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 14.126 -6.456 -8.329 1.00 3.23 H new ATOM 611 N GLY A 53 13.559 -2.806 -4.867 1.00 0.34 N ATOM 612 CA GLY A 53 13.606 -1.640 -4.014 1.00 0.31 C ATOM 613 C GLY A 53 12.463 -1.637 -3.025 1.00 0.27 C ATOM 614 O GLY A 53 12.628 -1.250 -1.871 1.00 0.25 O ATOM 0 H GLY A 53 13.377 -2.611 -5.852 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.554 -1.617 -3.477 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.564 -0.738 -4.625 1.00 0.31 H new ATOM 618 N THR A 54 11.306 -2.097 -3.476 1.00 0.27 N ATOM 619 CA THR A 54 10.126 -2.158 -2.629 1.00 0.25 C ATOM 620 C THR A 54 10.199 -3.364 -1.712 1.00 0.20 C ATOM 621 O THR A 54 9.883 -3.281 -0.526 1.00 0.17 O ATOM 622 CB THR A 54 8.840 -2.228 -3.472 1.00 0.29 C ATOM 623 OG1 THR A 54 8.887 -1.233 -4.502 1.00 0.36 O ATOM 624 CG2 THR A 54 7.604 -2.018 -2.607 1.00 0.25 C ATOM 0 H THR A 54 11.159 -2.435 -4.427 1.00 0.27 H new ATOM 0 HA THR A 54 10.098 -1.248 -2.030 1.00 0.25 H new ATOM 0 HB THR A 54 8.776 -3.220 -3.920 1.00 0.29 H new ATOM 0 HG1 THR A 54 8.069 -1.279 -5.039 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.711 -2.073 -3.229 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.560 -2.792 -1.841 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.655 -1.039 -2.131 1.00 0.25 H new ATOM 632 N THR A 55 10.627 -4.484 -2.280 1.00 0.22 N ATOM 633 CA THR A 55 10.903 -5.685 -1.507 1.00 0.21 C ATOM 634 C THR A 55 11.863 -5.357 -0.368 1.00 0.19 C ATOM 635 O THR A 55 11.769 -5.913 0.727 1.00 0.19 O ATOM 636 CB THR A 55 11.514 -6.781 -2.399 1.00 0.26 C ATOM 637 OG1 THR A 55 10.607 -7.114 -3.458 1.00 0.30 O ATOM 638 CG2 THR A 55 11.847 -8.023 -1.592 1.00 0.29 C ATOM 0 H THR A 55 10.791 -4.584 -3.282 1.00 0.22 H new ATOM 0 HA THR A 55 9.963 -6.055 -1.098 1.00 0.21 H new ATOM 0 HB THR A 55 12.440 -6.394 -2.824 1.00 0.26 H new ATOM 0 HG1 THR A 55 10.578 -6.380 -4.107 1.00 0.30 H new ATOM 0 HG21 THR A 55 12.277 -8.779 -2.249 1.00 0.29 H new ATOM 0 HG22 THR A 55 12.565 -7.769 -0.813 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.938 -8.414 -1.134 1.00 0.29 H new ATOM 646 N ALA A 56 12.783 -4.442 -0.644 1.00 0.19 N ATOM 647 CA ALA A 56 13.707 -3.949 0.363 1.00 0.20 C ATOM 648 C ALA A 56 12.969 -3.342 1.555 1.00 0.18 C ATOM 649 O ALA A 56 13.189 -3.757 2.690 1.00 0.20 O ATOM 650 CB ALA A 56 14.653 -2.932 -0.250 1.00 0.23 C ATOM 0 H ALA A 56 12.908 -4.024 -1.566 1.00 0.19 H new ATOM 0 HA ALA A 56 14.285 -4.797 0.732 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.341 -2.569 0.513 1.00 0.23 H new ATOM 0 HB2 ALA A 56 15.219 -3.400 -1.055 1.00 0.23 H new ATOM 0 HB3 ALA A 56 14.079 -2.095 -0.649 1.00 0.23 H new ATOM 656 N LEU A 57 12.084 -2.372 1.297 1.00 0.16 N ATOM 657 CA LEU A 57 11.348 -1.696 2.376 1.00 0.15 C ATOM 658 C LEU A 57 10.548 -2.700 3.175 1.00 0.14 C ATOM 659 O LEU A 57 10.535 -2.678 4.405 1.00 0.16 O ATOM 660 CB LEU A 57 10.368 -0.644 1.848 1.00 0.18 C ATOM 661 CG LEU A 57 10.955 0.533 1.069 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.468 0.599 1.200 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.545 0.431 -0.384 1.00 0.24 C ATOM 0 H LEU A 57 11.860 -2.038 0.359 1.00 0.16 H new ATOM 0 HA LEU A 57 12.099 -1.205 2.994 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.647 -1.148 1.205 1.00 0.18 H new ATOM 0 HB3 LEU A 57 9.813 -0.244 2.697 1.00 0.18 H new ATOM 0 HG LEU A 57 10.559 1.456 1.493 1.00 0.22 H new ATOM 0 HD11 LEU A 57 12.846 1.449 0.632 1.00 0.23 H new ATOM 0 HD12 LEU A 57 12.738 0.715 2.250 1.00 0.23 H new ATOM 0 HD13 LEU A 57 12.907 -0.320 0.812 1.00 0.23 H new ATOM 0 HD21 LEU A 57 10.963 1.270 -0.940 1.00 0.24 H new ATOM 0 HD22 LEU A 57 10.918 -0.504 -0.803 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.458 0.453 -0.458 1.00 0.24 H new ATOM 675 N LEU A 58 9.870 -3.570 2.455 1.00 0.12 N ATOM 676 CA LEU A 58 9.066 -4.608 3.073 1.00 0.13 C ATOM 677 C LEU A 58 9.946 -5.515 3.907 1.00 0.15 C ATOM 678 O LEU A 58 9.579 -5.899 5.013 1.00 0.18 O ATOM 679 CB LEU A 58 8.350 -5.416 2.004 1.00 0.15 C ATOM 680 CG LEU A 58 7.584 -4.580 0.973 1.00 0.15 C ATOM 681 CD1 LEU A 58 7.000 -5.480 -0.094 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.481 -3.773 1.642 1.00 0.18 C ATOM 0 H LEU A 58 9.859 -3.580 1.435 1.00 0.12 H new ATOM 0 HA LEU A 58 8.323 -4.143 3.721 1.00 0.13 H new ATOM 0 HB2 LEU A 58 9.083 -6.030 1.481 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.652 -6.097 2.490 1.00 0.15 H new ATOM 0 HG LEU A 58 8.282 -3.884 0.508 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.458 -4.877 -0.822 1.00 0.17 H new ATOM 0 HD12 LEU A 58 7.804 -6.018 -0.596 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.317 -6.194 0.366 1.00 0.17 H new ATOM 0 HD21 LEU A 58 5.951 -3.188 0.890 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.782 -4.450 2.134 1.00 0.18 H new ATOM 0 HD23 LEU A 58 6.918 -3.103 2.382 1.00 0.18 H new ATOM 694 N GLY A 59 11.106 -5.849 3.365 1.00 0.16 N ATOM 695 CA GLY A 59 12.082 -6.618 4.104 1.00 0.21 C ATOM 696 C GLY A 59 12.545 -5.912 5.371 1.00 0.22 C ATOM 697 O GLY A 59 12.830 -6.563 6.375 1.00 0.26 O ATOM 0 H GLY A 59 11.390 -5.598 2.418 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.654 -7.585 4.367 1.00 0.21 H new ATOM 0 HA3 GLY A 59 12.944 -6.814 3.466 1.00 0.21 H new ATOM 701 N LEU A 60 12.624 -4.579 5.323 1.00 0.20 N ATOM 702 CA LEU A 60 12.987 -3.785 6.499 1.00 0.23 C ATOM 703 C LEU A 60 11.959 -3.991 7.596 1.00 0.22 C ATOM 704 O LEU A 60 12.290 -4.289 8.743 1.00 0.31 O ATOM 705 CB LEU A 60 13.045 -2.286 6.165 1.00 0.24 C ATOM 706 CG LEU A 60 13.920 -1.896 4.977 1.00 0.28 C ATOM 707 CD1 LEU A 60 14.067 -0.385 4.901 1.00 0.34 C ATOM 708 CD2 LEU A 60 15.273 -2.572 5.077 1.00 0.34 C ATOM 0 H LEU A 60 12.442 -4.028 4.484 1.00 0.20 H new ATOM 0 HA LEU A 60 13.972 -4.115 6.829 1.00 0.23 H new ATOM 0 HB2 LEU A 60 12.030 -1.938 5.972 1.00 0.24 H new ATOM 0 HB3 LEU A 60 13.404 -1.752 7.045 1.00 0.24 H new ATOM 0 HG LEU A 60 13.439 -2.234 4.059 1.00 0.28 H new ATOM 0 HD11 LEU A 60 14.694 -0.123 4.049 1.00 0.34 H new ATOM 0 HD12 LEU A 60 13.084 0.071 4.782 1.00 0.34 H new ATOM 0 HD13 LEU A 60 14.529 -0.018 5.817 1.00 0.34 H new ATOM 0 HD21 LEU A 60 15.887 -2.285 4.223 1.00 0.34 H new ATOM 0 HD22 LEU A 60 15.766 -2.264 5.999 1.00 0.34 H new ATOM 0 HD23 LEU A 60 15.140 -3.654 5.081 1.00 0.34 H new ATOM 720 N LEU A 61 10.706 -3.837 7.210 1.00 0.19 N ATOM 721 CA LEU A 61 9.577 -3.969 8.126 1.00 0.23 C ATOM 722 C LEU A 61 9.176 -5.433 8.279 1.00 0.27 C ATOM 723 O LEU A 61 8.136 -5.745 8.860 1.00 0.36 O ATOM 724 CB LEU A 61 8.401 -3.159 7.598 1.00 0.24 C ATOM 725 CG LEU A 61 8.700 -1.680 7.363 1.00 0.22 C ATOM 726 CD1 LEU A 61 7.992 -1.199 6.116 1.00 0.26 C ATOM 727 CD2 LEU A 61 8.269 -0.851 8.559 1.00 0.27 C ATOM 0 H LEU A 61 10.437 -3.616 6.251 1.00 0.19 H new ATOM 0 HA LEU A 61 9.870 -3.591 9.105 1.00 0.23 H new ATOM 0 HB2 LEU A 61 8.064 -3.601 6.660 1.00 0.24 H new ATOM 0 HB3 LEU A 61 7.575 -3.241 8.304 1.00 0.24 H new ATOM 0 HG LEU A 61 9.775 -1.562 7.230 1.00 0.22 H new ATOM 0 HD11 LEU A 61 8.212 -0.143 5.957 1.00 0.26 H new ATOM 0 HD12 LEU A 61 8.337 -1.775 5.257 1.00 0.26 H new ATOM 0 HD13 LEU A 61 6.917 -1.332 6.234 1.00 0.26 H new ATOM 0 HD21 LEU A 61 8.490 0.200 8.372 1.00 0.27 H new ATOM 0 HD22 LEU A 61 7.198 -0.973 8.719 1.00 0.27 H new ATOM 0 HD23 LEU A 61 8.809 -1.183 9.446 1.00 0.27 H new ATOM 739 N ASN A 62 10.011 -6.305 7.710 1.00 0.24 N ATOM 740 CA ASN A 62 9.870 -7.769 7.790 1.00 0.30 C ATOM 741 C ASN A 62 8.468 -8.223 7.402 1.00 0.28 C ATOM 742 O ASN A 62 7.907 -9.162 7.975 1.00 0.34 O ATOM 743 CB ASN A 62 10.289 -8.333 9.164 1.00 0.41 C ATOM 744 CG ASN A 62 9.480 -7.816 10.342 1.00 1.11 C ATOM 745 OD1 ASN A 62 8.415 -8.343 10.659 1.00 1.89 O ATOM 746 ND2 ASN A 62 10.001 -6.805 11.024 1.00 1.87 N ATOM 0 H ASN A 62 10.823 -6.011 7.168 1.00 0.24 H new ATOM 0 HA ASN A 62 10.564 -8.184 7.060 1.00 0.30 H new ATOM 0 HB2 ASN A 62 10.207 -9.420 9.135 1.00 0.41 H new ATOM 0 HB3 ASN A 62 11.340 -8.097 9.332 1.00 0.41 H new ATOM 0 HD21 ASN A 62 9.516 -6.438 11.843 1.00 1.87 H new ATOM 0 HD22 ASN A 62 10.887 -6.394 10.730 1.00 1.87 H new ATOM 753 N ILE A 63 7.924 -7.550 6.402 1.00 0.23 N ATOM 754 CA ILE A 63 6.627 -7.883 5.851 1.00 0.24 C ATOM 755 C ILE A 63 6.750 -9.063 4.910 1.00 0.24 C ATOM 756 O ILE A 63 7.724 -9.177 4.165 1.00 0.23 O ATOM 757 CB ILE A 63 6.040 -6.686 5.086 1.00 0.22 C ATOM 758 CG1 ILE A 63 5.900 -5.500 6.029 1.00 0.24 C ATOM 759 CG2 ILE A 63 4.697 -7.040 4.463 1.00 0.26 C ATOM 760 CD1 ILE A 63 5.815 -4.186 5.306 1.00 0.22 C ATOM 0 H ILE A 63 8.374 -6.754 5.950 1.00 0.23 H new ATOM 0 HA ILE A 63 5.962 -8.139 6.676 1.00 0.24 H new ATOM 0 HB ILE A 63 6.718 -6.420 4.275 1.00 0.22 H new ATOM 0 HG12 ILE A 63 5.007 -5.631 6.640 1.00 0.24 H new ATOM 0 HG13 ILE A 63 6.752 -5.480 6.709 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.305 -6.175 3.928 1.00 0.26 H new ATOM 0 HG22 ILE A 63 4.826 -7.869 3.767 1.00 0.26 H new ATOM 0 HG23 ILE A 63 3.997 -7.330 5.247 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.716 -3.378 6.031 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.719 -4.036 4.716 1.00 0.22 H new ATOM 0 HD13 ILE A 63 4.948 -4.189 4.646 1.00 0.22 H new ATOM 772 N LYS A 64 5.773 -9.940 4.959 1.00 0.29 N ATOM 773 CA LYS A 64 5.761 -11.104 4.103 1.00 0.31 C ATOM 774 C LYS A 64 5.209 -10.737 2.733 1.00 0.29 C ATOM 775 O LYS A 64 4.047 -10.356 2.606 1.00 0.31 O ATOM 776 CB LYS A 64 4.906 -12.202 4.737 1.00 0.41 C ATOM 777 CG LYS A 64 5.511 -12.853 5.976 1.00 0.87 C ATOM 778 CD LYS A 64 5.803 -11.864 7.092 1.00 0.85 C ATOM 779 CE LYS A 64 6.371 -12.556 8.317 1.00 1.65 C ATOM 780 NZ LYS A 64 6.727 -11.590 9.389 1.00 2.22 N ATOM 0 H LYS A 64 4.972 -9.868 5.587 1.00 0.29 H new ATOM 0 HA LYS A 64 6.780 -11.471 3.984 1.00 0.31 H new ATOM 0 HB2 LYS A 64 3.937 -11.779 5.003 1.00 0.41 H new ATOM 0 HB3 LYS A 64 4.723 -12.975 3.991 1.00 0.41 H new ATOM 0 HG2 LYS A 64 4.828 -13.617 6.347 1.00 0.87 H new ATOM 0 HG3 LYS A 64 6.435 -13.359 5.697 1.00 0.87 H new ATOM 0 HD2 LYS A 64 6.509 -11.113 6.738 1.00 0.85 H new ATOM 0 HD3 LYS A 64 4.887 -11.338 7.362 1.00 0.85 H new ATOM 0 HE2 LYS A 64 5.642 -13.270 8.700 1.00 1.65 H new ATOM 0 HE3 LYS A 64 7.256 -13.125 8.034 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 7.427 -12.021 10.026 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 7.129 -10.731 8.963 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 5.874 -11.342 9.930 1.00 2.22 H new ATOM 794 N ILE A 65 6.043 -10.876 1.713 1.00 0.26 N ATOM 795 CA ILE A 65 5.651 -10.557 0.346 1.00 0.25 C ATOM 796 C ILE A 65 4.614 -11.566 -0.154 1.00 0.29 C ATOM 797 O ILE A 65 3.725 -11.235 -0.938 1.00 0.27 O ATOM 798 CB ILE A 65 6.883 -10.519 -0.609 1.00 0.25 C ATOM 799 CG1 ILE A 65 7.700 -9.234 -0.419 1.00 0.24 C ATOM 800 CG2 ILE A 65 6.450 -10.615 -2.062 1.00 0.28 C ATOM 801 CD1 ILE A 65 8.360 -9.082 0.937 1.00 0.24 C ATOM 0 H ILE A 65 7.002 -11.210 1.806 1.00 0.26 H new ATOM 0 HA ILE A 65 5.206 -9.562 0.347 1.00 0.25 H new ATOM 0 HB ILE A 65 7.505 -11.378 -0.357 1.00 0.25 H new ATOM 0 HG12 ILE A 65 8.472 -9.197 -1.187 1.00 0.24 H new ATOM 0 HG13 ILE A 65 7.045 -8.379 -0.584 1.00 0.24 H new ATOM 0 HG21 ILE A 65 7.329 -10.586 -2.706 1.00 0.28 H new ATOM 0 HG22 ILE A 65 5.914 -11.551 -2.221 1.00 0.28 H new ATOM 0 HG23 ILE A 65 5.796 -9.777 -2.303 1.00 0.28 H new ATOM 0 HD11 ILE A 65 8.912 -8.143 0.970 1.00 0.24 H new ATOM 0 HD12 ILE A 65 7.597 -9.081 1.715 1.00 0.24 H new ATOM 0 HD13 ILE A 65 9.046 -9.912 1.103 1.00 0.24 H new ATOM 813 N GLY A 66 4.715 -12.793 0.337 1.00 0.38 N ATOM 814 CA GLY A 66 3.774 -13.829 -0.041 1.00 0.46 C ATOM 815 C GLY A 66 2.436 -13.689 0.664 1.00 0.49 C ATOM 816 O GLY A 66 1.418 -14.188 0.182 1.00 0.57 O ATOM 0 H GLY A 66 5.436 -13.091 0.994 1.00 0.38 H new ATOM 0 HA2 GLY A 66 3.617 -13.796 -1.119 1.00 0.46 H new ATOM 0 HA3 GLY A 66 4.202 -14.805 0.190 1.00 0.46 H new ATOM 820 N ASP A 67 2.433 -12.999 1.799 1.00 0.47 N ATOM 821 CA ASP A 67 1.207 -12.806 2.578 1.00 0.52 C ATOM 822 C ASP A 67 0.398 -11.645 2.010 1.00 0.45 C ATOM 823 O ASP A 67 -0.780 -11.467 2.333 1.00 0.53 O ATOM 824 CB ASP A 67 1.551 -12.539 4.049 1.00 0.64 C ATOM 825 CG ASP A 67 0.330 -12.479 4.947 1.00 0.75 C ATOM 826 OD1 ASP A 67 -0.177 -13.545 5.352 1.00 0.86 O ATOM 827 OD2 ASP A 67 -0.139 -11.357 5.245 1.00 0.85 O ATOM 0 H ASP A 67 3.262 -12.563 2.203 1.00 0.47 H new ATOM 0 HA ASP A 67 0.608 -13.714 2.516 1.00 0.52 H new ATOM 0 HB2 ASP A 67 2.219 -13.322 4.407 1.00 0.64 H new ATOM 0 HB3 ASP A 67 2.095 -11.597 4.123 1.00 0.64 H new ATOM 832 N LEU A 68 1.039 -10.873 1.141 1.00 0.36 N ATOM 833 CA LEU A 68 0.426 -9.690 0.558 1.00 0.32 C ATOM 834 C LEU A 68 -0.774 -10.044 -0.309 1.00 0.35 C ATOM 835 O LEU A 68 -0.853 -11.128 -0.892 1.00 0.46 O ATOM 836 CB LEU A 68 1.456 -8.915 -0.252 1.00 0.26 C ATOM 837 CG LEU A 68 2.637 -8.393 0.561 1.00 0.26 C ATOM 838 CD1 LEU A 68 3.621 -7.652 -0.326 1.00 0.27 C ATOM 839 CD2 LEU A 68 2.141 -7.493 1.677 1.00 0.35 C ATOM 0 H LEU A 68 1.992 -11.049 0.823 1.00 0.36 H new ATOM 0 HA LEU A 68 0.065 -9.064 1.374 1.00 0.32 H new ATOM 0 HB2 LEU A 68 1.834 -9.559 -1.046 1.00 0.26 H new ATOM 0 HB3 LEU A 68 0.961 -8.071 -0.733 1.00 0.26 H new ATOM 0 HG LEU A 68 3.158 -9.244 1.000 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.453 -7.290 0.277 1.00 0.27 H new ATOM 0 HD12 LEU A 68 3.997 -8.327 -1.095 1.00 0.27 H new ATOM 0 HD13 LEU A 68 3.120 -6.807 -0.798 1.00 0.27 H new ATOM 0 HD21 LEU A 68 2.990 -7.125 2.252 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.599 -6.649 1.250 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.477 -8.057 2.332 1.00 0.35 H new ATOM 851 N LYS A 69 -1.702 -9.102 -0.385 1.00 0.33 N ATOM 852 CA LYS A 69 -3.008 -9.348 -0.974 1.00 0.40 C ATOM 853 C LYS A 69 -3.135 -8.801 -2.398 1.00 0.35 C ATOM 854 O LYS A 69 -3.177 -9.567 -3.359 1.00 0.62 O ATOM 855 CB LYS A 69 -4.081 -8.747 -0.069 1.00 0.48 C ATOM 856 CG LYS A 69 -4.076 -9.338 1.333 1.00 0.69 C ATOM 857 CD LYS A 69 -5.040 -8.615 2.259 1.00 1.45 C ATOM 858 CE LYS A 69 -5.001 -9.195 3.665 1.00 1.54 C ATOM 859 NZ LYS A 69 -5.916 -8.480 4.594 1.00 2.01 N ATOM 0 H LYS A 69 -1.571 -8.150 -0.042 1.00 0.33 H new ATOM 0 HA LYS A 69 -3.140 -10.427 -1.053 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -3.931 -7.669 -0.003 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -5.060 -8.906 -0.521 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -4.344 -10.393 1.283 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -3.068 -9.285 1.745 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -4.787 -7.555 2.294 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -6.052 -8.688 1.862 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -5.274 -10.250 3.629 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -3.982 -9.143 4.049 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -5.881 -8.931 5.531 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -5.620 -7.486 4.677 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -6.888 -8.522 4.225 1.00 2.01 H new ATOM 873 N ASP A 70 -3.193 -7.481 -2.541 1.00 0.22 N ATOM 874 CA ASP A 70 -3.502 -6.873 -3.838 1.00 0.18 C ATOM 875 C ASP A 70 -2.392 -5.961 -4.333 1.00 0.15 C ATOM 876 O ASP A 70 -1.563 -6.357 -5.161 1.00 0.21 O ATOM 877 CB ASP A 70 -4.811 -6.090 -3.751 1.00 0.23 C ATOM 878 CG ASP A 70 -6.024 -6.977 -3.922 1.00 0.69 C ATOM 879 OD1 ASP A 70 -6.355 -7.324 -5.075 1.00 1.09 O ATOM 880 OD2 ASP A 70 -6.654 -7.330 -2.903 1.00 1.07 O ATOM 0 H ASP A 70 -3.033 -6.814 -1.786 1.00 0.22 H new ATOM 0 HA ASP A 70 -3.601 -7.687 -4.557 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -4.866 -5.585 -2.787 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -4.820 -5.315 -4.517 1.00 0.23 H new ATOM 885 N LEU A 71 -2.401 -4.725 -3.866 1.00 0.14 N ATOM 886 CA LEU A 71 -1.339 -3.784 -4.178 1.00 0.13 C ATOM 887 C LEU A 71 -0.646 -3.325 -2.914 1.00 0.13 C ATOM 888 O LEU A 71 -1.122 -3.561 -1.800 1.00 0.15 O ATOM 889 CB LEU A 71 -1.865 -2.529 -4.891 1.00 0.12 C ATOM 890 CG LEU A 71 -2.329 -2.669 -6.343 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.533 -3.725 -7.085 1.00 0.15 C ATOM 892 CD2 LEU A 71 -3.822 -2.945 -6.406 1.00 0.12 C ATOM 0 H LEU A 71 -3.135 -4.348 -3.267 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.649 -4.314 -4.835 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.701 -2.140 -4.309 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -1.079 -1.775 -4.863 1.00 0.12 H new ATOM 0 HG LEU A 71 -2.143 -1.721 -6.847 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -1.891 -3.796 -8.112 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.478 -3.451 -7.087 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.657 -4.688 -6.590 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -4.131 -3.041 -7.447 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -4.044 -3.871 -5.875 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.364 -2.121 -5.941 1.00 0.12 H new ATOM 904 N VAL A 72 0.475 -2.663 -3.110 1.00 0.14 N ATOM 905 CA VAL A 72 1.136 -1.918 -2.058 1.00 0.14 C ATOM 906 C VAL A 72 1.262 -0.485 -2.556 1.00 0.14 C ATOM 907 O VAL A 72 1.021 -0.226 -3.733 1.00 0.16 O ATOM 908 CB VAL A 72 2.531 -2.498 -1.665 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.623 -3.983 -1.988 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.680 -1.715 -2.292 1.00 0.21 C ATOM 0 H VAL A 72 0.956 -2.626 -4.009 1.00 0.14 H new ATOM 0 HA VAL A 72 0.544 -1.981 -1.145 1.00 0.14 H new ATOM 0 HB VAL A 72 2.630 -2.386 -0.585 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.606 -4.357 -1.703 1.00 0.25 H new ATOM 0 HG12 VAL A 72 1.855 -4.524 -1.436 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.474 -4.133 -3.057 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.629 -2.157 -1.989 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.594 -1.750 -3.378 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.639 -0.678 -1.958 1.00 0.21 H new ATOM 920 N GLY A 73 1.615 0.440 -1.695 1.00 0.15 N ATOM 921 CA GLY A 73 1.717 1.815 -2.126 1.00 0.18 C ATOM 922 C GLY A 73 2.917 2.504 -1.536 1.00 0.22 C ATOM 923 O GLY A 73 3.128 2.445 -0.329 1.00 0.37 O ATOM 0 H GLY A 73 1.832 0.272 -0.713 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.777 1.850 -3.214 1.00 0.18 H new ATOM 0 HA3 GLY A 73 0.813 2.353 -1.839 1.00 0.18 H new ATOM 927 N LEU A 74 3.716 3.141 -2.379 1.00 0.15 N ATOM 928 CA LEU A 74 4.900 3.831 -1.896 1.00 0.15 C ATOM 929 C LEU A 74 4.606 5.308 -1.679 1.00 0.14 C ATOM 930 O LEU A 74 3.931 5.945 -2.495 1.00 0.16 O ATOM 931 CB LEU A 74 6.138 3.603 -2.808 1.00 0.20 C ATOM 932 CG LEU A 74 6.187 4.262 -4.209 1.00 0.22 C ATOM 933 CD1 LEU A 74 4.916 4.024 -5.002 1.00 0.24 C ATOM 934 CD2 LEU A 74 6.503 5.750 -4.122 1.00 0.29 C ATOM 0 H LEU A 74 3.569 3.194 -3.387 1.00 0.15 H new ATOM 0 HA LEU A 74 5.163 3.397 -0.931 1.00 0.15 H new ATOM 0 HB2 LEU A 74 7.016 3.941 -2.257 1.00 0.20 H new ATOM 0 HB3 LEU A 74 6.246 2.528 -2.949 1.00 0.20 H new ATOM 0 HG LEU A 74 7.001 3.777 -4.748 1.00 0.22 H new ATOM 0 HD11 LEU A 74 4.999 4.506 -5.976 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.767 2.953 -5.138 1.00 0.24 H new ATOM 0 HD13 LEU A 74 4.067 4.442 -4.462 1.00 0.24 H new ATOM 0 HD21 LEU A 74 6.529 6.176 -5.125 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.734 6.252 -3.534 1.00 0.29 H new ATOM 0 HD23 LEU A 74 7.473 5.889 -3.644 1.00 0.29 H new ATOM 946 N ASN A 75 5.084 5.816 -0.548 1.00 0.18 N ATOM 947 CA ASN A 75 4.906 7.218 -0.158 1.00 0.20 C ATOM 948 C ASN A 75 3.446 7.633 -0.289 1.00 0.22 C ATOM 949 O ASN A 75 3.120 8.667 -0.871 1.00 0.28 O ATOM 950 CB ASN A 75 5.798 8.141 -0.992 1.00 0.25 C ATOM 951 CG ASN A 75 7.269 7.757 -0.947 1.00 0.91 C ATOM 952 OD1 ASN A 75 7.999 7.940 -1.922 1.00 1.85 O ATOM 953 ND2 ASN A 75 7.724 7.243 0.182 1.00 0.92 N ATOM 0 H ASN A 75 5.610 5.266 0.131 1.00 0.18 H new ATOM 0 HA ASN A 75 5.202 7.312 0.887 1.00 0.20 H new ATOM 0 HB2 ASN A 75 5.457 8.126 -2.027 1.00 0.25 H new ATOM 0 HB3 ASN A 75 5.686 9.164 -0.634 1.00 0.25 H new ATOM 0 HD21 ASN A 75 8.707 6.985 0.265 1.00 0.92 H new ATOM 0 HD22 ASN A 75 7.092 7.105 0.971 1.00 0.92 H new ATOM 960 N CYS A 76 2.579 6.812 0.265 1.00 0.24 N ATOM 961 CA CYS A 76 1.150 6.989 0.143 1.00 0.28 C ATOM 962 C CYS A 76 0.633 7.934 1.221 1.00 0.33 C ATOM 963 O CYS A 76 1.123 7.937 2.351 1.00 0.39 O ATOM 964 CB CYS A 76 0.475 5.626 0.245 1.00 0.33 C ATOM 965 SG CYS A 76 -1.238 5.581 -0.354 1.00 1.12 S ATOM 0 H CYS A 76 2.849 5.998 0.816 1.00 0.24 H new ATOM 0 HA CYS A 76 0.917 7.435 -0.824 1.00 0.28 H new ATOM 0 HB2 CYS A 76 1.062 4.902 -0.320 1.00 0.33 H new ATOM 0 HB3 CYS A 76 0.490 5.305 1.287 1.00 0.33 H new ATOM 970 N SER A 77 -0.351 8.733 0.861 1.00 0.35 N ATOM 971 CA SER A 77 -0.904 9.736 1.760 1.00 0.39 C ATOM 972 C SER A 77 -2.231 9.264 2.351 1.00 0.38 C ATOM 973 O SER A 77 -3.209 9.085 1.623 1.00 0.37 O ATOM 974 CB SER A 77 -1.107 11.051 1.006 1.00 0.43 C ATOM 975 OG SER A 77 0.071 11.430 0.312 1.00 1.26 O ATOM 0 H SER A 77 -0.791 8.709 -0.059 1.00 0.35 H new ATOM 0 HA SER A 77 -0.201 9.892 2.578 1.00 0.39 H new ATOM 0 HB2 SER A 77 -1.931 10.945 0.300 1.00 0.43 H new ATOM 0 HB3 SER A 77 -1.388 11.836 1.708 1.00 0.43 H new ATOM 0 HG SER A 77 -0.086 12.273 -0.163 1.00 1.26 H new ATOM 981 N PRO A 78 -2.275 9.021 3.670 1.00 0.44 N ATOM 982 CA PRO A 78 -3.501 8.612 4.363 1.00 0.46 C ATOM 983 C PRO A 78 -4.581 9.691 4.342 1.00 0.47 C ATOM 984 O PRO A 78 -4.326 10.857 4.647 1.00 0.54 O ATOM 985 CB PRO A 78 -3.043 8.347 5.805 1.00 0.56 C ATOM 986 CG PRO A 78 -1.558 8.224 5.729 1.00 0.61 C ATOM 987 CD PRO A 78 -1.130 9.101 4.590 1.00 0.56 C ATOM 0 HA PRO A 78 -3.955 7.746 3.881 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -3.337 9.161 6.467 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -3.494 7.436 6.200 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -1.092 8.540 6.662 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -1.260 7.189 5.559 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -0.943 10.124 4.915 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.212 8.742 4.125 1.00 0.56 H new ATOM 995 N LEU A 79 -5.785 9.290 3.966 1.00 0.44 N ATOM 996 CA LEU A 79 -6.932 10.176 3.939 1.00 0.49 C ATOM 997 C LEU A 79 -7.882 9.803 5.075 1.00 0.57 C ATOM 998 O LEU A 79 -8.779 8.973 4.903 1.00 0.60 O ATOM 999 CB LEU A 79 -7.652 10.038 2.595 1.00 0.46 C ATOM 1000 CG LEU A 79 -6.734 9.891 1.378 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -7.539 9.515 0.150 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -5.952 11.168 1.127 1.00 0.86 C ATOM 0 H LEU A 79 -5.992 8.336 3.670 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.603 11.208 4.065 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -8.311 9.171 2.641 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.286 10.912 2.449 1.00 0.46 H new ATOM 0 HG LEU A 79 -6.021 9.093 1.587 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -6.872 9.415 -0.706 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -8.049 8.568 0.325 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -8.276 10.292 -0.054 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -5.308 11.036 0.257 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -6.645 11.989 0.944 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -5.340 11.397 1.999 1.00 0.86 H new ATOM 1143 N ALA A 91 -3.353 11.972 -6.126 1.00 0.54 N ATOM 1144 CA ALA A 91 -2.693 10.813 -6.709 1.00 0.45 C ATOM 1145 C ALA A 91 -3.683 9.657 -6.824 1.00 0.39 C ATOM 1146 O ALA A 91 -4.894 9.878 -6.822 1.00 0.47 O ATOM 1147 CB ALA A 91 -1.477 10.418 -5.884 1.00 0.45 C ATOM 0 HA ALA A 91 -2.344 11.068 -7.710 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -0.997 9.550 -6.336 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -0.772 11.248 -5.855 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -1.790 10.172 -4.869 1.00 0.45 H new ATOM 1153 N GLN A 92 -3.186 8.433 -6.917 1.00 0.29 N ATOM 1154 CA GLN A 92 -4.054 7.284 -7.079 1.00 0.26 C ATOM 1155 C GLN A 92 -4.652 6.882 -5.731 1.00 0.22 C ATOM 1156 O GLN A 92 -3.936 6.700 -4.747 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.276 6.139 -7.743 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.423 4.794 -7.063 1.00 0.24 C ATOM 1159 CD GLN A 92 -3.114 3.634 -7.985 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -3.679 2.553 -7.837 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -2.221 3.843 -8.942 1.00 0.78 N ATOM 0 H GLN A 92 -2.190 8.213 -6.883 1.00 0.29 H new ATOM 0 HA GLN A 92 -4.888 7.536 -7.734 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -3.607 6.046 -8.777 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -2.219 6.404 -7.769 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -2.758 4.754 -6.200 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.441 4.692 -6.686 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -1.774 4.755 -9.032 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -1.981 3.092 -9.589 1.00 0.78 H new ATOM 1170 N THR A 93 -5.967 6.770 -5.683 1.00 0.18 N ATOM 1171 CA THR A 93 -6.654 6.510 -4.434 1.00 0.17 C ATOM 1172 C THR A 93 -7.016 5.038 -4.312 1.00 0.17 C ATOM 1173 O THR A 93 -7.739 4.485 -5.145 1.00 0.21 O ATOM 1174 CB THR A 93 -7.928 7.361 -4.317 1.00 0.22 C ATOM 1175 OG1 THR A 93 -7.810 8.532 -5.136 1.00 0.39 O ATOM 1176 CG2 THR A 93 -8.146 7.777 -2.872 1.00 0.29 C ATOM 0 H THR A 93 -6.579 6.855 -6.495 1.00 0.18 H new ATOM 0 HA THR A 93 -5.974 6.779 -3.625 1.00 0.17 H new ATOM 0 HB THR A 93 -8.778 6.767 -4.653 1.00 0.22 H new ATOM 0 HG1 THR A 93 -8.626 9.069 -5.058 1.00 0.39 H new ATOM 0 HG21 THR A 93 -9.051 8.380 -2.800 1.00 0.29 H new ATOM 0 HG22 THR A 93 -8.251 6.888 -2.249 1.00 0.29 H new ATOM 0 HG23 THR A 93 -7.292 8.362 -2.529 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.502 4.409 -3.275 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.750 2.999 -3.029 1.00 0.16 C ATOM 1186 C VAL A 94 -7.157 2.754 -1.583 1.00 0.19 C ATOM 1187 O VAL A 94 -6.995 3.613 -0.716 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.516 2.132 -3.346 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.294 2.031 -4.845 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.283 2.687 -2.652 1.00 0.18 C ATOM 0 H VAL A 94 -5.903 4.856 -2.581 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.565 2.713 -3.694 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.699 1.127 -2.967 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.417 1.414 -5.042 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.169 1.579 -5.313 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -5.136 3.028 -5.257 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.421 2.062 -2.887 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -4.099 3.704 -2.997 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.444 2.693 -1.574 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.699 1.577 -1.345 1.00 0.20 N ATOM 1201 CA CYS A 95 -8.078 1.159 -0.012 1.00 0.24 C ATOM 1202 C CYS A 95 -7.134 0.059 0.454 1.00 0.20 C ATOM 1203 O CYS A 95 -7.137 -1.040 -0.098 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.525 0.663 -0.008 1.00 0.29 C ATOM 1205 SG CYS A 95 -10.191 0.364 1.656 1.00 0.71 S ATOM 0 H CYS A 95 -7.889 0.885 -2.070 1.00 0.20 H new ATOM 0 HA CYS A 95 -8.006 2.005 0.671 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -10.152 1.397 -0.514 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.585 -0.260 -0.585 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.420 -0.051 1.564 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.318 0.364 1.449 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.285 -0.556 1.901 1.00 0.21 C ATOM 1212 C CYS A 96 -5.650 -1.154 3.256 1.00 0.22 C ATOM 1213 O CYS A 96 -6.314 -0.512 4.073 1.00 0.33 O ATOM 1214 CB CYS A 96 -3.943 0.177 1.975 1.00 0.27 C ATOM 1215 SG CYS A 96 -3.507 1.076 0.447 1.00 0.61 S ATOM 0 H CYS A 96 -6.350 1.245 1.962 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.202 -1.376 1.187 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -3.971 0.883 2.805 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -3.157 -0.545 2.197 1.00 0.27 H new ATOM 1220 N THR A 97 -5.204 -2.387 3.487 1.00 0.20 N ATOM 1221 CA THR A 97 -5.583 -3.125 4.680 1.00 0.24 C ATOM 1222 C THR A 97 -4.741 -2.683 5.869 1.00 0.25 C ATOM 1223 O THR A 97 -5.172 -2.772 7.016 1.00 0.32 O ATOM 1224 CB THR A 97 -5.439 -4.651 4.468 1.00 0.29 C ATOM 1225 OG1 THR A 97 -5.954 -5.364 5.599 1.00 0.38 O ATOM 1226 CG2 THR A 97 -3.987 -5.051 4.241 1.00 0.28 C ATOM 0 H THR A 97 -4.579 -2.893 2.860 1.00 0.20 H new ATOM 0 HA THR A 97 -6.631 -2.908 4.885 1.00 0.24 H new ATOM 0 HB THR A 97 -6.012 -4.910 3.578 1.00 0.29 H new ATOM 0 HG1 THR A 97 -5.241 -5.908 5.995 1.00 0.38 H new ATOM 0 HG21 THR A 97 -3.925 -6.130 4.096 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.604 -4.543 3.356 1.00 0.28 H new ATOM 0 HG23 THR A 97 -3.391 -4.767 5.109 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.538 -2.209 5.571 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.615 -1.713 6.583 1.00 0.24 C ATOM 1236 C ASN A 98 -1.680 -0.697 5.947 1.00 0.21 C ATOM 1237 O ASN A 98 -1.578 -0.628 4.718 1.00 0.23 O ATOM 1238 CB ASN A 98 -1.780 -2.852 7.201 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.579 -3.764 8.114 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -3.108 -4.792 7.680 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -2.660 -3.407 9.385 1.00 0.63 N ATOM 0 H ASN A 98 -3.175 -2.158 4.619 1.00 0.22 H new ATOM 0 HA ASN A 98 -3.200 -1.253 7.380 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -1.343 -3.447 6.399 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -0.953 -2.420 7.765 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -3.174 -3.989 10.046 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -2.209 -2.550 9.704 1.00 0.63 H new ATOM 1248 N THR A 99 -1.009 0.084 6.770 1.00 0.23 N ATOM 1249 CA THR A 99 -0.031 1.035 6.281 1.00 0.23 C ATOM 1250 C THR A 99 1.217 0.995 7.146 1.00 0.22 C ATOM 1251 O THR A 99 1.140 0.965 8.376 1.00 0.26 O ATOM 1252 CB THR A 99 -0.595 2.473 6.226 1.00 0.31 C ATOM 1253 OG1 THR A 99 0.411 3.395 5.784 1.00 0.40 O ATOM 1254 CG2 THR A 99 -1.127 2.914 7.584 1.00 0.42 C ATOM 0 H THR A 99 -1.124 0.078 7.784 1.00 0.23 H new ATOM 0 HA THR A 99 0.224 0.745 5.262 1.00 0.23 H new ATOM 0 HB THR A 99 -1.420 2.471 5.514 1.00 0.31 H new ATOM 0 HG1 THR A 99 0.627 3.218 4.844 1.00 0.40 H new ATOM 0 HG21 THR A 99 -1.516 3.929 7.510 1.00 0.42 H new ATOM 0 HG22 THR A 99 -1.925 2.241 7.898 1.00 0.42 H new ATOM 0 HG23 THR A 99 -0.321 2.887 8.317 1.00 0.42 H new ATOM 1262 N TYR A 100 2.360 0.967 6.496 1.00 0.24 N ATOM 1263 CA TYR A 100 3.629 0.941 7.202 1.00 0.29 C ATOM 1264 C TYR A 100 4.428 2.181 6.872 1.00 0.26 C ATOM 1265 O TYR A 100 4.295 2.746 5.780 1.00 0.25 O ATOM 1266 CB TYR A 100 4.441 -0.306 6.843 1.00 0.41 C ATOM 1267 CG TYR A 100 3.734 -1.604 7.144 1.00 0.32 C ATOM 1268 CD1 TYR A 100 3.795 -2.170 8.409 1.00 0.71 C ATOM 1269 CD2 TYR A 100 3.010 -2.264 6.162 1.00 0.58 C ATOM 1270 CE1 TYR A 100 3.154 -3.360 8.689 1.00 0.77 C ATOM 1271 CE2 TYR A 100 2.368 -3.455 6.434 1.00 0.61 C ATOM 1272 CZ TYR A 100 2.443 -3.998 7.698 1.00 0.47 C ATOM 1273 OH TYR A 100 1.804 -5.184 7.969 1.00 0.62 O ATOM 0 H TYR A 100 2.440 0.962 5.479 1.00 0.24 H new ATOM 0 HA TYR A 100 3.418 0.914 8.271 1.00 0.29 H new ATOM 0 HB2 TYR A 100 4.686 -0.275 5.781 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.384 -0.283 7.388 1.00 0.41 H new ATOM 0 HD1 TYR A 100 4.353 -1.671 9.188 1.00 0.71 H new ATOM 0 HD2 TYR A 100 2.948 -1.840 5.171 1.00 0.58 H new ATOM 0 HE1 TYR A 100 3.210 -3.788 9.679 1.00 0.77 H new ATOM 0 HE2 TYR A 100 1.809 -3.959 5.659 1.00 0.61 H new ATOM 0 HH TYR A 100 1.347 -5.501 7.162 1.00 0.62 H new ATOM 1283 N GLN A 101 5.238 2.617 7.829 1.00 0.28 N ATOM 1284 CA GLN A 101 6.126 3.751 7.627 1.00 0.28 C ATOM 1285 C GLN A 101 5.340 5.025 7.347 1.00 0.30 C ATOM 1286 O GLN A 101 5.822 5.934 6.670 1.00 0.34 O ATOM 1287 CB GLN A 101 7.087 3.442 6.487 1.00 0.25 C ATOM 1288 CG GLN A 101 8.217 2.522 6.892 1.00 0.27 C ATOM 1289 CD GLN A 101 9.325 3.283 7.574 1.00 0.31 C ATOM 1290 OE1 GLN A 101 9.326 3.463 8.789 1.00 0.80 O ATOM 1291 NE2 GLN A 101 10.279 3.729 6.786 1.00 0.67 N ATOM 0 H GLN A 101 5.297 2.198 8.757 1.00 0.28 H new ATOM 0 HA GLN A 101 6.696 3.919 8.540 1.00 0.28 H new ATOM 0 HB2 GLN A 101 6.533 2.986 5.667 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.505 4.375 6.110 1.00 0.25 H new ATOM 0 HG2 GLN A 101 7.838 1.750 7.561 1.00 0.27 H new ATOM 0 HG3 GLN A 101 8.610 2.015 6.011 1.00 0.27 H new ATOM 0 HE21 GLN A 101 10.234 3.554 5.782 1.00 0.67 H new ATOM 0 HE22 GLN A 101 11.063 4.249 7.179 1.00 0.67 H new ATOM 1300 N HIS A 102 4.112 5.059 7.860 1.00 0.35 N ATOM 1301 CA HIS A 102 3.228 6.220 7.747 1.00 0.40 C ATOM 1302 C HIS A 102 2.851 6.518 6.299 1.00 0.34 C ATOM 1303 O HIS A 102 2.245 7.553 6.015 1.00 0.38 O ATOM 1304 CB HIS A 102 3.849 7.457 8.409 1.00 0.49 C ATOM 1305 CG HIS A 102 3.910 7.368 9.906 1.00 1.01 C ATOM 1306 ND1 HIS A 102 3.163 8.171 10.739 1.00 1.49 N ATOM 1307 CD2 HIS A 102 4.634 6.561 10.718 1.00 1.41 C ATOM 1308 CE1 HIS A 102 3.424 7.863 11.995 1.00 2.12 C ATOM 1309 NE2 HIS A 102 4.314 6.887 12.013 1.00 2.09 N ATOM 0 H HIS A 102 3.699 4.278 8.369 1.00 0.35 H new ATOM 0 HA HIS A 102 2.310 5.969 8.278 1.00 0.40 H new ATOM 0 HB2 HIS A 102 4.857 7.600 8.020 1.00 0.49 H new ATOM 0 HB3 HIS A 102 3.271 8.338 8.129 1.00 0.49 H new ATOM 0 HD2 HIS A 102 5.334 5.801 10.405 1.00 1.41 H new ATOM 0 HE1 HIS A 102 2.984 8.331 12.863 1.00 2.12 H new ATOM 0 HE2 HIS A 102 4.699 6.449 12.849 1.00 2.09 H new ATOM 1318 N GLY A 103 3.198 5.617 5.391 1.00 0.28 N ATOM 1319 CA GLY A 103 2.795 5.777 4.013 1.00 0.25 C ATOM 1320 C GLY A 103 3.828 5.273 3.030 1.00 0.22 C ATOM 1321 O GLY A 103 3.484 4.919 1.906 1.00 0.22 O ATOM 0 H GLY A 103 3.750 4.781 5.585 1.00 0.28 H new ATOM 0 HA2 GLY A 103 1.858 5.245 3.851 1.00 0.25 H new ATOM 0 HA3 GLY A 103 2.601 6.832 3.818 1.00 0.25 H new ATOM 1325 N LEU A 104 5.096 5.253 3.444 1.00 0.22 N ATOM 1326 CA LEU A 104 6.189 4.816 2.572 1.00 0.22 C ATOM 1327 C LEU A 104 5.870 3.481 1.898 1.00 0.19 C ATOM 1328 O LEU A 104 6.159 3.300 0.718 1.00 0.21 O ATOM 1329 CB LEU A 104 7.509 4.703 3.346 1.00 0.26 C ATOM 1330 CG LEU A 104 7.896 5.915 4.203 1.00 0.31 C ATOM 1331 CD1 LEU A 104 9.329 5.792 4.676 1.00 0.36 C ATOM 1332 CD2 LEU A 104 7.711 7.212 3.450 1.00 0.34 C ATOM 0 H LEU A 104 5.392 5.535 4.379 1.00 0.22 H new ATOM 0 HA LEU A 104 6.300 5.577 1.799 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.452 3.829 3.994 1.00 0.26 H new ATOM 0 HB3 LEU A 104 8.311 4.518 2.631 1.00 0.26 H new ATOM 0 HG LEU A 104 7.232 5.930 5.067 1.00 0.31 H new ATOM 0 HD11 LEU A 104 9.588 6.660 5.283 1.00 0.36 H new ATOM 0 HD12 LEU A 104 9.439 4.886 5.273 1.00 0.36 H new ATOM 0 HD13 LEU A 104 9.994 5.741 3.814 1.00 0.36 H new ATOM 0 HD21 LEU A 104 7.995 8.048 4.089 1.00 0.34 H new ATOM 0 HD22 LEU A 104 8.338 7.208 2.558 1.00 0.34 H new ATOM 0 HD23 LEU A 104 6.666 7.317 3.158 1.00 0.34 H new ATOM 1344 N VAL A 105 5.284 2.555 2.651 1.00 0.19 N ATOM 1345 CA VAL A 105 4.802 1.290 2.091 1.00 0.19 C ATOM 1346 C VAL A 105 3.464 0.896 2.702 1.00 0.20 C ATOM 1347 O VAL A 105 3.345 0.694 3.910 1.00 0.41 O ATOM 1348 CB VAL A 105 5.803 0.141 2.308 1.00 0.26 C ATOM 1349 CG1 VAL A 105 6.810 0.091 1.178 1.00 0.86 C ATOM 1350 CG2 VAL A 105 6.519 0.297 3.636 1.00 0.69 C ATOM 0 H VAL A 105 5.130 2.655 3.654 1.00 0.19 H new ATOM 0 HA VAL A 105 4.685 1.454 1.020 1.00 0.19 H new ATOM 0 HB VAL A 105 5.245 -0.795 2.321 1.00 0.26 H new ATOM 0 HG11 VAL A 105 7.509 -0.728 1.349 1.00 0.86 H new ATOM 0 HG12 VAL A 105 6.290 -0.068 0.234 1.00 0.86 H new ATOM 0 HG13 VAL A 105 7.357 1.033 1.136 1.00 0.86 H new ATOM 0 HG21 VAL A 105 7.222 -0.526 3.769 1.00 0.69 H new ATOM 0 HG22 VAL A 105 7.061 1.243 3.648 1.00 0.69 H new ATOM 0 HG23 VAL A 105 5.790 0.286 4.446 1.00 0.69 H new ATOM 1360 N ASN A 106 2.461 0.797 1.857 1.00 0.22 N ATOM 1361 CA ASN A 106 1.136 0.357 2.270 1.00 0.24 C ATOM 1362 C ASN A 106 0.877 -1.036 1.735 1.00 0.23 C ATOM 1363 O ASN A 106 1.569 -1.485 0.832 1.00 0.29 O ATOM 1364 CB ASN A 106 0.061 1.314 1.764 1.00 0.37 C ATOM 1365 CG ASN A 106 0.047 2.639 2.503 1.00 0.51 C ATOM 1366 OD1 ASN A 106 1.039 3.052 3.101 1.00 0.91 O ATOM 1367 ND2 ASN A 106 -1.077 3.327 2.451 1.00 0.88 N ATOM 0 H ASN A 106 2.536 1.018 0.864 1.00 0.22 H new ATOM 0 HA ASN A 106 1.097 0.346 3.359 1.00 0.24 H new ATOM 0 HB2 ASN A 106 0.219 1.499 0.702 1.00 0.37 H new ATOM 0 HB3 ASN A 106 -0.915 0.839 1.863 1.00 0.37 H new ATOM 0 HD21 ASN A 106 -1.143 4.232 2.916 1.00 0.88 H new ATOM 0 HD22 ASN A 106 -1.881 2.954 1.946 1.00 0.88 H new ATOM 1374 N VAL A 107 -0.108 -1.726 2.293 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.395 -3.098 1.887 1.00 0.21 C ATOM 1376 C VAL A 107 -1.883 -3.344 1.697 1.00 0.20 C ATOM 1377 O VAL A 107 -2.717 -2.671 2.303 1.00 0.21 O ATOM 1378 CB VAL A 107 0.127 -4.127 2.905 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.646 -4.199 2.879 1.00 0.30 C ATOM 1380 CG2 VAL A 107 -0.366 -3.801 4.303 1.00 0.27 C ATOM 0 H VAL A 107 -0.720 -1.363 3.024 1.00 0.20 H new ATOM 0 HA VAL A 107 0.122 -3.226 0.936 1.00 0.21 H new ATOM 0 HB VAL A 107 -0.264 -5.104 2.622 1.00 0.26 H new ATOM 0 HG11 VAL A 107 1.988 -4.934 3.608 1.00 0.30 H new ATOM 0 HG12 VAL A 107 1.979 -4.493 1.884 1.00 0.30 H new ATOM 0 HG13 VAL A 107 2.061 -3.222 3.127 1.00 0.30 H new ATOM 0 HG21 VAL A 107 0.016 -4.542 5.005 1.00 0.27 H new ATOM 0 HG22 VAL A 107 -0.012 -2.811 4.592 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.456 -3.815 4.317 1.00 0.27 H new ATOM 1390 N GLY A 108 -2.196 -4.341 0.873 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.574 -4.720 0.623 1.00 0.20 C ATOM 1392 C GLY A 108 -4.378 -3.576 0.067 1.00 0.15 C ATOM 1393 O GLY A 108 -5.442 -3.249 0.581 1.00 0.16 O ATOM 0 H GLY A 108 -1.508 -4.899 0.368 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.600 -5.556 -0.076 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -4.029 -5.067 1.551 1.00 0.20 H new ATOM 1397 N CYS A 109 -3.863 -2.969 -0.984 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.480 -1.789 -1.559 1.00 0.13 C ATOM 1399 C CYS A 109 -5.336 -2.160 -2.757 1.00 0.13 C ATOM 1400 O CYS A 109 -4.893 -2.879 -3.643 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.402 -0.790 -1.972 1.00 0.16 C ATOM 1402 SG CYS A 109 -2.343 -0.223 -0.595 1.00 0.43 S ATOM 0 H CYS A 109 -3.014 -3.275 -1.460 1.00 0.13 H new ATOM 0 HA CYS A 109 -5.124 -1.332 -0.807 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.773 -1.246 -2.736 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -3.880 0.076 -2.429 1.00 0.16 H new ATOM 1407 N THR A 110 -6.571 -1.692 -2.751 1.00 0.16 N ATOM 1408 CA THR A 110 -7.476 -1.885 -3.869 1.00 0.19 C ATOM 1409 C THR A 110 -8.014 -0.542 -4.343 1.00 0.20 C ATOM 1410 O THR A 110 -8.479 0.257 -3.532 1.00 0.21 O ATOM 1411 CB THR A 110 -8.652 -2.801 -3.481 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.201 -2.389 -2.220 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.208 -4.251 -3.404 1.00 0.30 C ATOM 0 H THR A 110 -6.974 -1.169 -1.973 1.00 0.16 H new ATOM 0 HA THR A 110 -6.917 -2.361 -4.674 1.00 0.19 H new ATOM 0 HB THR A 110 -9.418 -2.718 -4.252 1.00 0.24 H new ATOM 0 HG1 THR A 110 -9.949 -2.976 -1.982 1.00 0.25 H new ATOM 0 HG21 THR A 110 -9.057 -4.877 -3.128 1.00 0.30 H new ATOM 0 HG22 THR A 110 -7.825 -4.566 -4.374 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.424 -4.352 -2.654 1.00 0.30 H new ATOM 1421 N PRO A 111 -7.910 -0.256 -5.650 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.440 0.981 -6.238 1.00 0.25 C ATOM 1423 C PRO A 111 -9.898 1.217 -5.858 1.00 0.28 C ATOM 1424 O PRO A 111 -10.797 0.505 -6.312 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.293 0.742 -7.741 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.151 -0.205 -7.855 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.249 -1.106 -6.658 1.00 0.32 C ATOM 0 HA PRO A 111 -7.915 1.869 -5.887 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.203 0.320 -8.167 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -8.093 1.672 -8.274 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.208 -0.777 -8.781 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.200 0.328 -7.867 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -7.832 -2.001 -6.874 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -6.267 -1.439 -6.323 1.00 0.32 H new ATOM 1435 N ILE A 112 -10.116 2.214 -5.014 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.441 2.506 -4.499 1.00 0.36 C ATOM 1437 C ILE A 112 -12.180 3.464 -5.424 1.00 0.52 C ATOM 1438 O ILE A 112 -11.619 4.457 -5.894 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.386 3.091 -3.063 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -12.791 3.473 -2.582 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.454 4.291 -2.998 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -12.826 4.095 -1.199 1.00 0.59 C ATOM 0 H ILE A 112 -9.385 2.837 -4.670 1.00 0.29 H new ATOM 0 HA ILE A 112 -11.984 1.562 -4.456 1.00 0.36 H new ATOM 0 HB ILE A 112 -10.991 2.321 -2.400 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -13.229 4.172 -3.294 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.418 2.582 -2.583 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.434 4.682 -1.981 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.449 3.987 -3.290 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -10.810 5.066 -3.677 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -13.856 4.336 -0.934 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -12.420 3.391 -0.473 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -12.228 5.006 -1.195 1.00 0.59 H new