USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 498 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 30 THR OG1 : rot 101:sc= -0.816 USER MOD Set 1.2: A 32 GLN : amide:sc= 0 X(o=-0.82,f=-0.82) USER MOD Set 2.1: A 10 MET CE :methyl -177:sc= 0 (180deg=0) USER MOD Set 2.2: A 47 CYS SG : rot -10:sc= -2.21 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -112:sc= 0.297! (180deg=-0.0581!) USER MOD Single : A 33 ASN : amide:sc= 0.575 K(o=0.57,f=-12!) USER MOD Single : A 34 TYR OH : rot 30:sc= -0.342 USER MOD Single : A 53 MET CE :methyl 179:sc= -1.26 (180deg=-1.28) USER MOD Single : A 56 HIS : no HD1:sc= -3.59 X(o=-3.6,f=-4!) USER MOD Single : A 58 ASN : amide:sc= -1.51! C(o=-1.5!,f=-1.1!) USER MOD Single : A 70 HIS : no HD1:sc= -4.39! C(o=-4.4!,f=-10!) USER MOD Single : A 71 GLN : amide:sc= -0.184 X(o=-0.18,f=-0.3) USER MOD Single : A 73 LYS NZ :NH3+ -161:sc= -0.0326 (180deg=-0.373) USER MOD Single : A 75 TYR OH : rot 8:sc= 0.0872 USER MOD Single : A 80 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 157:sc= -0.0415 (180deg=-0.572) USER MOD Single : A 85 CYS SG : rot 180:sc= 0 USER MOD Single : A 86 ASN : amide:sc= -9.56! C(o=-9.6!,f=-6.3!) USER MOD Single : A 87 THR OG1 : rot 10:sc= 1.24 USER MOD Single : A 94 LYS NZ :NH3+ 159:sc= -0.0797 (180deg=-0.546) USER MOD Single : A 96 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 98 THR OG1 : rot -160:sc= -0.276 USER MOD Single : A 100 HIS : no HD1:sc= -5.58 K(o=-5.6,f=-2.9) USER MOD ----------------------------------------------------------------- ATOM 117 N MET A 10 62.520 6.782 5.817 1.00 0.00 N ATOM 118 CA MET A 10 63.076 6.660 4.472 1.00 0.00 C ATOM 119 C MET A 10 62.735 7.875 3.630 1.00 0.00 C ATOM 120 O MET A 10 63.107 7.954 2.459 1.00 0.00 O ATOM 121 CB MET A 10 62.555 5.388 3.799 1.00 0.00 C ATOM 122 CG MET A 10 63.267 4.154 4.372 1.00 0.00 C ATOM 123 SD MET A 10 65.010 4.168 3.884 1.00 0.00 S ATOM 124 CE MET A 10 64.885 3.036 2.477 1.00 0.00 C ATOM 0 HA MET A 10 64.161 6.599 4.557 1.00 0.00 H new ATOM 0 HB2 MET A 10 61.480 5.301 3.954 1.00 0.00 H new ATOM 0 HB3 MET A 10 62.719 5.444 2.723 1.00 0.00 H new ATOM 0 HG2 MET A 10 63.184 4.148 5.459 1.00 0.00 H new ATOM 0 HG3 MET A 10 62.786 3.245 4.010 1.00 0.00 H new ATOM 0 HE1 MET A 10 65.877 2.864 2.059 1.00 0.00 H new ATOM 0 HE2 MET A 10 64.462 2.088 2.809 1.00 0.00 H new ATOM 0 HE3 MET A 10 64.241 3.473 1.714 1.00 0.00 H new ATOM 134 N VAL A 11 62.062 8.827 4.243 1.00 0.00 N ATOM 135 CA VAL A 11 61.706 10.062 3.559 1.00 0.00 C ATOM 136 C VAL A 11 60.905 9.764 2.305 1.00 0.00 C ATOM 137 O VAL A 11 61.325 8.980 1.460 1.00 0.00 O ATOM 138 CB VAL A 11 62.987 10.854 3.178 1.00 0.00 C ATOM 139 CG1 VAL A 11 62.762 12.356 3.412 1.00 0.00 C ATOM 140 CG2 VAL A 11 64.174 10.375 4.032 1.00 0.00 C ATOM 0 H VAL A 11 61.749 8.773 5.212 1.00 0.00 H new ATOM 0 HA VAL A 11 61.098 10.663 4.235 1.00 0.00 H new ATOM 0 HB VAL A 11 63.208 10.681 2.125 1.00 0.00 H new ATOM 0 HG11 VAL A 11 63.664 12.905 3.143 1.00 0.00 H new ATOM 0 HG12 VAL A 11 61.931 12.700 2.796 1.00 0.00 H new ATOM 0 HG13 VAL A 11 62.531 12.530 4.463 1.00 0.00 H new ATOM 0 HG21 VAL A 11 65.068 10.935 3.759 1.00 0.00 H new ATOM 0 HG22 VAL A 11 63.952 10.537 5.087 1.00 0.00 H new ATOM 0 HG23 VAL A 11 64.343 9.313 3.856 1.00 0.00 H new ATOM 150 N LYS A 12 59.758 10.408 2.170 1.00 0.00 N ATOM 151 CA LYS A 12 58.931 10.203 0.992 1.00 0.00 C ATOM 152 C LYS A 12 59.369 11.139 -0.121 1.00 0.00 C ATOM 153 O LYS A 12 59.563 12.338 0.093 1.00 0.00 O ATOM 154 CB LYS A 12 57.466 10.465 1.329 1.00 0.00 C ATOM 155 CG LYS A 12 56.966 9.387 2.289 1.00 0.00 C ATOM 156 CD LYS A 12 55.538 9.716 2.741 1.00 0.00 C ATOM 157 CE LYS A 12 54.536 9.388 1.627 1.00 0.00 C ATOM 158 NZ LYS A 12 53.154 9.460 2.173 1.00 0.00 N1+ ATOM 0 H LYS A 12 59.382 11.068 2.850 1.00 0.00 H new ATOM 0 HA LYS A 12 59.045 9.171 0.661 1.00 0.00 H new ATOM 0 HB2 LYS A 12 57.356 11.450 1.782 1.00 0.00 H new ATOM 0 HB3 LYS A 12 56.866 10.464 0.419 1.00 0.00 H new ATOM 0 HG2 LYS A 12 56.987 8.413 1.800 1.00 0.00 H new ATOM 0 HG3 LYS A 12 57.626 9.323 3.154 1.00 0.00 H new ATOM 0 HD2 LYS A 12 55.293 9.147 3.638 1.00 0.00 H new ATOM 0 HD3 LYS A 12 55.467 10.771 3.004 1.00 0.00 H new ATOM 0 HE2 LYS A 12 54.650 10.090 0.801 1.00 0.00 H new ATOM 0 HE3 LYS A 12 54.731 8.392 1.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 52.471 9.238 1.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 53.051 8.774 2.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 52.973 10.419 2.533 1.00 0.00 H new ATOM 400 N LYS A 29 71.274 4.520 -3.460 1.00 0.00 N ATOM 401 CA LYS A 29 72.565 4.467 -2.789 1.00 0.00 C ATOM 402 C LYS A 29 72.559 3.334 -1.773 1.00 0.00 C ATOM 403 O LYS A 29 71.969 3.440 -0.698 1.00 0.00 O ATOM 404 CB LYS A 29 72.896 5.796 -2.094 1.00 0.00 C ATOM 405 CG LYS A 29 71.651 6.362 -1.400 1.00 0.00 C ATOM 406 CD LYS A 29 72.054 7.508 -0.458 1.00 0.00 C ATOM 407 CE LYS A 29 72.684 6.959 0.837 1.00 0.00 C ATOM 408 NZ LYS A 29 72.582 7.999 1.897 1.00 0.00 N1+ ATOM 0 HA LYS A 29 73.334 4.288 -3.540 1.00 0.00 H new ATOM 0 HB2 LYS A 29 73.690 5.643 -1.363 1.00 0.00 H new ATOM 0 HB3 LYS A 29 73.270 6.513 -2.825 1.00 0.00 H new ATOM 0 HG2 LYS A 29 70.942 6.724 -2.144 1.00 0.00 H new ATOM 0 HG3 LYS A 29 71.149 5.576 -0.836 1.00 0.00 H new ATOM 0 HD2 LYS A 29 72.762 8.166 -0.961 1.00 0.00 H new ATOM 0 HD3 LYS A 29 71.178 8.109 -0.215 1.00 0.00 H new ATOM 0 HE2 LYS A 29 72.172 6.049 1.150 1.00 0.00 H new ATOM 0 HE3 LYS A 29 73.728 6.695 0.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 73.532 8.351 2.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 71.995 8.787 1.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 72.147 7.587 2.747 1.00 0.00 H new ATOM 422 N THR A 30 73.239 2.251 -2.098 1.00 0.00 N ATOM 423 CA THR A 30 73.307 1.120 -1.179 1.00 0.00 C ATOM 424 C THR A 30 74.667 0.479 -1.229 1.00 0.00 C ATOM 425 O THR A 30 75.423 0.662 -2.175 1.00 0.00 O ATOM 426 CB THR A 30 72.231 0.084 -1.503 1.00 0.00 C ATOM 427 OG1 THR A 30 72.723 -1.234 -1.313 1.00 0.00 O ATOM 428 CG2 THR A 30 71.722 0.266 -2.923 1.00 0.00 C ATOM 0 H THR A 30 73.746 2.126 -2.974 1.00 0.00 H new ATOM 0 HA THR A 30 73.130 1.498 -0.172 1.00 0.00 H new ATOM 0 HB THR A 30 71.398 0.236 -0.817 1.00 0.00 H new ATOM 0 HG1 THR A 30 72.408 -1.580 -0.452 1.00 0.00 H new ATOM 0 HG21 THR A 30 70.957 -0.481 -3.134 1.00 0.00 H new ATOM 0 HG22 THR A 30 71.295 1.263 -3.032 1.00 0.00 H new ATOM 0 HG23 THR A 30 72.548 0.147 -3.624 1.00 0.00 H new ATOM 436 N CYS A 31 74.988 -0.255 -0.182 1.00 0.00 N ATOM 437 CA CYS A 31 76.288 -0.898 -0.089 1.00 0.00 C ATOM 438 C CYS A 31 76.719 -1.489 -1.433 1.00 0.00 C ATOM 439 O CYS A 31 77.911 -1.656 -1.700 1.00 0.00 O ATOM 440 CB CYS A 31 76.254 -1.999 0.990 1.00 0.00 C ATOM 441 SG CYS A 31 76.198 -1.259 2.634 1.00 0.00 S ATOM 0 H CYS A 31 74.372 -0.422 0.613 1.00 0.00 H new ATOM 0 HA CYS A 31 77.020 -0.140 0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 31 75.383 -2.638 0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 31 77.135 -2.635 0.899 1.00 0.00 H new ATOM 446 N GLN A 32 75.744 -1.815 -2.268 1.00 0.00 N ATOM 447 CA GLN A 32 76.028 -2.406 -3.568 1.00 0.00 C ATOM 448 C GLN A 32 76.522 -1.379 -4.591 1.00 0.00 C ATOM 449 O GLN A 32 77.469 -1.654 -5.332 1.00 0.00 O ATOM 450 CB GLN A 32 74.770 -3.101 -4.099 1.00 0.00 C ATOM 451 CG GLN A 32 73.650 -2.069 -4.223 1.00 0.00 C ATOM 452 CD GLN A 32 72.304 -2.752 -4.441 1.00 0.00 C ATOM 453 OE1 GLN A 32 71.791 -2.773 -5.561 1.00 0.00 O ATOM 454 NE2 GLN A 32 71.692 -3.307 -3.430 1.00 0.00 N ATOM 0 H GLN A 32 74.752 -1.681 -2.070 1.00 0.00 H new ATOM 0 HA GLN A 32 76.832 -3.128 -3.427 1.00 0.00 H new ATOM 0 HB2 GLN A 32 74.972 -3.557 -5.068 1.00 0.00 H new ATOM 0 HB3 GLN A 32 74.470 -3.904 -3.426 1.00 0.00 H new ATOM 0 HG2 GLN A 32 73.611 -1.458 -3.321 1.00 0.00 H new ATOM 0 HG3 GLN A 32 73.860 -1.396 -5.054 1.00 0.00 H new ATOM 0 HE21 GLN A 32 72.118 -3.289 -2.503 1.00 0.00 H new ATOM 0 HE22 GLN A 32 70.788 -3.759 -3.567 1.00 0.00 H new ATOM 463 N ASN A 33 75.871 -0.214 -4.655 1.00 0.00 N ATOM 464 CA ASN A 33 76.236 0.825 -5.625 1.00 0.00 C ATOM 465 C ASN A 33 76.772 2.067 -4.915 1.00 0.00 C ATOM 466 O ASN A 33 77.092 3.075 -5.549 1.00 0.00 O ATOM 467 CB ASN A 33 74.981 1.177 -6.451 1.00 0.00 C ATOM 468 CG ASN A 33 74.139 2.239 -5.745 1.00 0.00 C ATOM 469 OD1 ASN A 33 73.919 2.153 -4.542 1.00 0.00 O ATOM 470 ND2 ASN A 33 73.667 3.242 -6.427 1.00 0.00 N ATOM 0 H ASN A 33 75.090 0.034 -4.048 1.00 0.00 H new ATOM 0 HA ASN A 33 77.025 0.455 -6.280 1.00 0.00 H new ATOM 0 HB2 ASN A 33 75.279 1.539 -7.435 1.00 0.00 H new ATOM 0 HB3 ASN A 33 74.383 0.280 -6.610 1.00 0.00 H new ATOM 0 HD21 ASN A 33 73.112 3.960 -5.961 1.00 0.00 H new ATOM 0 HD22 ASN A 33 73.852 3.310 -7.428 1.00 0.00 H new ATOM 477 N TYR A 34 76.823 2.014 -3.594 1.00 0.00 N ATOM 478 CA TYR A 34 77.275 3.159 -2.811 1.00 0.00 C ATOM 479 C TYR A 34 78.565 3.715 -3.398 1.00 0.00 C ATOM 480 O TYR A 34 78.668 4.909 -3.684 1.00 0.00 O ATOM 481 CB TYR A 34 77.521 2.741 -1.355 1.00 0.00 C ATOM 482 CG TYR A 34 77.791 3.967 -0.519 1.00 0.00 C ATOM 483 CD1 TYR A 34 76.720 4.766 -0.102 1.00 0.00 C ATOM 484 CD2 TYR A 34 79.099 4.308 -0.161 1.00 0.00 C ATOM 485 CE1 TYR A 34 76.955 5.905 0.675 1.00 0.00 C ATOM 486 CE2 TYR A 34 79.334 5.450 0.617 1.00 0.00 C ATOM 487 CZ TYR A 34 78.263 6.247 1.034 1.00 0.00 C ATOM 488 OH TYR A 34 78.495 7.372 1.799 1.00 0.00 O ATOM 0 H TYR A 34 76.560 1.198 -3.042 1.00 0.00 H new ATOM 0 HA TYR A 34 76.501 3.926 -2.840 1.00 0.00 H new ATOM 0 HB2 TYR A 34 76.653 2.207 -0.967 1.00 0.00 H new ATOM 0 HB3 TYR A 34 78.367 2.056 -1.300 1.00 0.00 H new ATOM 0 HD1 TYR A 34 75.710 4.503 -0.381 1.00 0.00 H new ATOM 0 HD2 TYR A 34 79.926 3.693 -0.483 1.00 0.00 H new ATOM 0 HE1 TYR A 34 76.128 6.520 0.997 1.00 0.00 H new ATOM 0 HE2 TYR A 34 80.343 5.715 0.895 1.00 0.00 H new ATOM 0 HH TYR A 34 77.725 7.536 2.382 1.00 0.00 H new ATOM 498 N ASP A 35 79.550 2.835 -3.599 1.00 0.00 N ATOM 499 CA ASP A 35 80.832 3.235 -4.176 1.00 0.00 C ATOM 500 C ASP A 35 80.900 2.800 -5.641 1.00 0.00 C ATOM 501 O ASP A 35 81.871 3.084 -6.343 1.00 0.00 O ATOM 502 CB ASP A 35 81.981 2.573 -3.405 1.00 0.00 C ATOM 503 CG ASP A 35 81.796 1.060 -3.377 1.00 0.00 C ATOM 504 OD1 ASP A 35 80.782 0.601 -3.876 1.00 0.00 O ATOM 505 OD2 ASP A 35 82.664 0.386 -2.849 1.00 0.00 O1- ATOM 0 H ASP A 35 79.482 1.843 -3.370 1.00 0.00 H new ATOM 0 HA ASP A 35 80.924 4.319 -4.110 1.00 0.00 H new ATOM 0 HB2 ASP A 35 82.933 2.821 -3.874 1.00 0.00 H new ATOM 0 HB3 ASP A 35 82.016 2.961 -2.387 1.00 0.00 H new ATOM 510 N LEU A 36 79.845 2.122 -6.091 1.00 0.00 N ATOM 511 CA LEU A 36 79.748 1.644 -7.474 1.00 0.00 C ATOM 512 C LEU A 36 78.624 2.383 -8.202 1.00 0.00 C ATOM 513 O LEU A 36 77.488 2.421 -7.735 1.00 0.00 O ATOM 514 CB LEU A 36 79.552 0.094 -7.481 1.00 0.00 C ATOM 515 CG LEU A 36 78.680 -0.368 -8.663 1.00 0.00 C ATOM 516 CD1 LEU A 36 79.393 -0.072 -9.995 1.00 0.00 C ATOM 517 CD2 LEU A 36 78.424 -1.870 -8.571 1.00 0.00 C ATOM 0 H LEU A 36 79.037 1.889 -5.513 1.00 0.00 H new ATOM 0 HA LEU A 36 80.672 1.857 -8.012 1.00 0.00 H new ATOM 0 HB2 LEU A 36 80.525 -0.395 -7.534 1.00 0.00 H new ATOM 0 HB3 LEU A 36 79.089 -0.218 -6.545 1.00 0.00 H new ATOM 0 HG LEU A 36 77.734 0.172 -8.622 1.00 0.00 H new ATOM 0 HD11 LEU A 36 78.767 -0.403 -10.824 1.00 0.00 H new ATOM 0 HD12 LEU A 36 79.573 1.000 -10.081 1.00 0.00 H new ATOM 0 HD13 LEU A 36 80.344 -0.603 -10.024 1.00 0.00 H new ATOM 0 HD21 LEU A 36 77.806 -2.186 -9.412 1.00 0.00 H new ATOM 0 HD22 LEU A 36 79.374 -2.403 -8.598 1.00 0.00 H new ATOM 0 HD23 LEU A 36 77.908 -2.095 -7.637 1.00 0.00 H new ATOM 650 N CYS A 47 60.011 5.639 -1.081 1.00 0.00 N ATOM 651 CA CYS A 47 60.831 5.968 0.094 1.00 0.00 C ATOM 652 C CYS A 47 62.295 5.682 -0.204 1.00 0.00 C ATOM 653 O CYS A 47 62.628 4.665 -0.811 1.00 0.00 O ATOM 654 CB CYS A 47 60.322 5.177 1.322 1.00 0.00 C ATOM 655 SG CYS A 47 61.275 3.644 1.579 1.00 0.00 S ATOM 0 HA CYS A 47 60.744 7.030 0.325 1.00 0.00 H new ATOM 0 HB2 CYS A 47 60.392 5.802 2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 47 59.269 4.932 1.186 1.00 0.00 H new ATOM 0 HG CYS A 47 62.051 3.439 0.556 1.00 0.00 H new ATOM 660 N LEU A 48 63.164 6.602 0.211 1.00 0.00 N ATOM 661 CA LEU A 48 64.607 6.459 -0.024 1.00 0.00 C ATOM 662 C LEU A 48 65.363 6.419 1.298 1.00 0.00 C ATOM 663 O LEU A 48 64.760 6.384 2.355 1.00 0.00 O ATOM 664 CB LEU A 48 65.109 7.619 -0.893 1.00 0.00 C ATOM 665 CG LEU A 48 64.998 8.963 -0.141 1.00 0.00 C ATOM 666 CD1 LEU A 48 66.208 9.178 0.799 1.00 0.00 C ATOM 667 CD2 LEU A 48 64.942 10.104 -1.166 1.00 0.00 C ATOM 0 H LEU A 48 62.900 7.452 0.710 1.00 0.00 H new ATOM 0 HA LEU A 48 64.787 5.520 -0.547 1.00 0.00 H new ATOM 0 HB2 LEU A 48 66.146 7.442 -1.178 1.00 0.00 H new ATOM 0 HB3 LEU A 48 64.529 7.665 -1.815 1.00 0.00 H new ATOM 0 HG LEU A 48 64.092 8.950 0.465 1.00 0.00 H new ATOM 0 HD11 LEU A 48 66.103 10.132 1.315 1.00 0.00 H new ATOM 0 HD12 LEU A 48 66.248 8.372 1.531 1.00 0.00 H new ATOM 0 HD13 LEU A 48 67.127 9.182 0.214 1.00 0.00 H new ATOM 0 HD21 LEU A 48 64.863 11.058 -0.645 1.00 0.00 H new ATOM 0 HD22 LEU A 48 65.849 10.095 -1.771 1.00 0.00 H new ATOM 0 HD23 LEU A 48 64.074 9.971 -1.812 1.00 0.00 H new ATOM 679 N CYS A 49 66.694 6.429 1.242 1.00 0.00 N ATOM 680 CA CYS A 49 67.508 6.402 2.469 1.00 0.00 C ATOM 681 C CYS A 49 68.215 7.756 2.654 1.00 0.00 C ATOM 682 O CYS A 49 68.853 8.238 1.719 1.00 0.00 O ATOM 683 CB CYS A 49 68.548 5.293 2.367 1.00 0.00 C ATOM 684 SG CYS A 49 69.186 4.912 4.019 1.00 0.00 S ATOM 0 H CYS A 49 67.231 6.455 0.375 1.00 0.00 H new ATOM 0 HA CYS A 49 66.861 6.215 3.326 1.00 0.00 H new ATOM 0 HB2 CYS A 49 68.104 4.402 1.923 1.00 0.00 H new ATOM 0 HB3 CYS A 49 69.363 5.603 1.713 1.00 0.00 H new ATOM 689 N PRO A 50 68.114 8.403 3.804 1.00 0.00 N ATOM 690 CA PRO A 50 68.752 9.743 4.000 1.00 0.00 C ATOM 691 C PRO A 50 70.287 9.701 3.917 1.00 0.00 C ATOM 692 O PRO A 50 70.878 8.623 3.868 1.00 0.00 O ATOM 693 CB PRO A 50 68.271 10.184 5.398 1.00 0.00 C ATOM 694 CG PRO A 50 67.901 8.922 6.105 1.00 0.00 C ATOM 695 CD PRO A 50 67.415 7.951 5.028 1.00 0.00 C ATOM 0 HA PRO A 50 68.467 10.439 3.211 1.00 0.00 H new ATOM 0 HB2 PRO A 50 69.056 10.719 5.933 1.00 0.00 H new ATOM 0 HB3 PRO A 50 67.418 10.859 5.326 1.00 0.00 H new ATOM 0 HG2 PRO A 50 68.757 8.511 6.641 1.00 0.00 H new ATOM 0 HG3 PRO A 50 67.121 9.105 6.844 1.00 0.00 H new ATOM 0 HD2 PRO A 50 67.668 6.920 5.275 1.00 0.00 H new ATOM 0 HD3 PRO A 50 66.332 7.994 4.909 1.00 0.00 H new ATOM 703 N PRO A 51 70.941 10.853 3.910 1.00 0.00 N ATOM 704 CA PRO A 51 72.439 10.927 3.844 1.00 0.00 C ATOM 705 C PRO A 51 73.112 10.252 5.041 1.00 0.00 C ATOM 706 O PRO A 51 72.542 10.181 6.130 1.00 0.00 O ATOM 707 CB PRO A 51 72.745 12.442 3.828 1.00 0.00 C ATOM 708 CG PRO A 51 71.464 13.104 3.436 1.00 0.00 C ATOM 709 CD PRO A 51 70.345 12.208 3.961 1.00 0.00 C ATOM 0 HA PRO A 51 72.825 10.402 2.970 1.00 0.00 H new ATOM 0 HB2 PRO A 51 73.080 12.785 4.807 1.00 0.00 H new ATOM 0 HB3 PRO A 51 73.540 12.674 3.119 1.00 0.00 H new ATOM 0 HG2 PRO A 51 71.395 14.104 3.864 1.00 0.00 H new ATOM 0 HG3 PRO A 51 71.398 13.215 2.354 1.00 0.00 H new ATOM 0 HD2 PRO A 51 70.053 12.481 4.975 1.00 0.00 H new ATOM 0 HD3 PRO A 51 69.450 12.277 3.342 1.00 0.00 H new ATOM 717 N GLY A 52 74.331 9.761 4.828 1.00 0.00 N ATOM 718 CA GLY A 52 75.081 9.098 5.889 1.00 0.00 C ATOM 719 C GLY A 52 74.611 7.660 6.076 1.00 0.00 C ATOM 720 O GLY A 52 75.336 6.829 6.618 1.00 0.00 O ATOM 0 H GLY A 52 74.818 9.810 3.933 1.00 0.00 H new ATOM 0 HA2 GLY A 52 76.144 9.108 5.648 1.00 0.00 H new ATOM 0 HA3 GLY A 52 74.960 9.648 6.822 1.00 0.00 H new ATOM 724 N MET A 53 73.394 7.382 5.618 1.00 0.00 N ATOM 725 CA MET A 53 72.820 6.041 5.733 1.00 0.00 C ATOM 726 C MET A 53 72.689 5.410 4.357 1.00 0.00 C ATOM 727 O MET A 53 72.530 6.107 3.368 1.00 0.00 O ATOM 728 CB MET A 53 71.469 6.123 6.424 1.00 0.00 C ATOM 729 CG MET A 53 71.622 6.866 7.759 1.00 0.00 C ATOM 730 SD MET A 53 72.769 5.987 8.850 1.00 0.00 S ATOM 731 CE MET A 53 71.637 4.688 9.399 1.00 0.00 C ATOM 0 H MET A 53 72.786 8.064 5.165 1.00 0.00 H new ATOM 0 HA MET A 53 73.479 5.413 6.332 1.00 0.00 H new ATOM 0 HB2 MET A 53 70.753 6.642 5.786 1.00 0.00 H new ATOM 0 HB3 MET A 53 71.075 5.121 6.596 1.00 0.00 H new ATOM 0 HG2 MET A 53 71.986 7.877 7.579 1.00 0.00 H new ATOM 0 HG3 MET A 53 70.650 6.959 8.243 1.00 0.00 H new ATOM 0 HE1 MET A 53 72.159 4.014 10.078 1.00 0.00 H new ATOM 0 HE2 MET A 53 70.789 5.138 9.915 1.00 0.00 H new ATOM 0 HE3 MET A 53 71.279 4.128 8.535 1.00 0.00 H new ATOM 741 N VAL A 54 72.787 4.077 4.305 1.00 0.00 N ATOM 742 CA VAL A 54 72.705 3.342 3.035 1.00 0.00 C ATOM 743 C VAL A 54 71.688 2.208 3.149 1.00 0.00 C ATOM 744 O VAL A 54 71.575 1.565 4.195 1.00 0.00 O ATOM 745 CB VAL A 54 74.088 2.785 2.674 1.00 0.00 C ATOM 746 CG1 VAL A 54 75.074 3.943 2.496 1.00 0.00 C ATOM 747 CG2 VAL A 54 74.587 1.841 3.779 1.00 0.00 C ATOM 0 H VAL A 54 72.923 3.485 5.125 1.00 0.00 H new ATOM 0 HA VAL A 54 72.378 4.020 2.247 1.00 0.00 H new ATOM 0 HB VAL A 54 74.013 2.224 1.743 1.00 0.00 H new ATOM 0 HG11 VAL A 54 76.057 3.548 2.239 1.00 0.00 H new ATOM 0 HG12 VAL A 54 74.726 4.597 1.697 1.00 0.00 H new ATOM 0 HG13 VAL A 54 75.142 4.509 3.425 1.00 0.00 H new ATOM 0 HG21 VAL A 54 75.569 1.453 3.510 1.00 0.00 H new ATOM 0 HG22 VAL A 54 74.658 2.387 4.720 1.00 0.00 H new ATOM 0 HG23 VAL A 54 73.888 1.012 3.892 1.00 0.00 H new ATOM 757 N ARG A 55 70.932 1.986 2.079 1.00 0.00 N ATOM 758 CA ARG A 55 69.910 0.946 2.084 1.00 0.00 C ATOM 759 C ARG A 55 70.538 -0.448 2.021 1.00 0.00 C ATOM 760 O ARG A 55 71.254 -0.773 1.087 1.00 0.00 O ATOM 761 CB ARG A 55 68.956 1.146 0.901 1.00 0.00 C ATOM 762 CG ARG A 55 67.833 0.112 0.957 1.00 0.00 C ATOM 763 CD ARG A 55 66.891 0.333 -0.223 1.00 0.00 C ATOM 764 NE ARG A 55 65.720 -0.524 -0.095 1.00 0.00 N ATOM 765 CZ ARG A 55 64.934 -0.772 -1.134 1.00 0.00 C ATOM 766 NH1 ARG A 55 65.198 -0.238 -2.294 1.00 0.00 N ATOM 767 NH2 ARG A 55 63.896 -1.549 -0.993 1.00 0.00 N1+ ATOM 0 H ARG A 55 71.006 2.507 1.205 1.00 0.00 H new ATOM 0 HA ARG A 55 69.351 1.023 3.017 1.00 0.00 H new ATOM 0 HB2 ARG A 55 68.537 2.152 0.927 1.00 0.00 H new ATOM 0 HB3 ARG A 55 69.502 1.052 -0.038 1.00 0.00 H new ATOM 0 HG2 ARG A 55 68.248 -0.896 0.923 1.00 0.00 H new ATOM 0 HG3 ARG A 55 67.287 0.201 1.896 1.00 0.00 H new ATOM 0 HD2 ARG A 55 66.584 1.378 -0.263 1.00 0.00 H new ATOM 0 HD3 ARG A 55 67.409 0.117 -1.157 1.00 0.00 H new ATOM 0 HE ARG A 55 65.501 -0.941 0.810 1.00 0.00 H new ATOM 0 HH11 ARG A 55 66.009 0.371 -2.402 1.00 0.00 H new ATOM 0 HH12 ARG A 55 64.593 -0.429 -3.093 1.00 0.00 H new ATOM 0 HH21 ARG A 55 63.690 -1.965 -0.085 1.00 0.00 H new ATOM 0 HH22 ARG A 55 63.290 -1.741 -1.791 1.00 0.00 H new ATOM 781 N HIS A 56 70.277 -1.268 3.032 1.00 0.00 N ATOM 782 CA HIS A 56 70.827 -2.617 3.078 1.00 0.00 C ATOM 783 C HIS A 56 69.726 -3.608 3.461 1.00 0.00 C ATOM 784 O HIS A 56 69.128 -3.514 4.523 1.00 0.00 O ATOM 785 CB HIS A 56 71.977 -2.654 4.096 1.00 0.00 C ATOM 786 CG HIS A 56 72.254 -4.071 4.496 1.00 0.00 C ATOM 787 ND1 HIS A 56 72.283 -5.095 3.570 1.00 0.00 N ATOM 788 CD2 HIS A 56 72.483 -4.654 5.713 1.00 0.00 C ATOM 789 CE1 HIS A 56 72.519 -6.233 4.239 1.00 0.00 C ATOM 790 NE2 HIS A 56 72.648 -6.022 5.549 1.00 0.00 N ATOM 0 H HIS A 56 69.689 -1.023 3.829 1.00 0.00 H new ATOM 0 HA HIS A 56 71.214 -2.899 2.099 1.00 0.00 H new ATOM 0 HB2 HIS A 56 72.872 -2.207 3.664 1.00 0.00 H new ATOM 0 HB3 HIS A 56 71.717 -2.063 4.974 1.00 0.00 H new ATOM 0 HD2 HIS A 56 72.528 -4.130 6.656 1.00 0.00 H new ATOM 0 HE1 HIS A 56 72.595 -7.204 3.772 1.00 0.00 H new ATOM 0 HE2 HIS A 56 72.829 -6.716 6.274 1.00 0.00 H new ATOM 798 N GLU A 57 69.465 -4.563 2.591 1.00 0.00 N ATOM 799 CA GLU A 57 68.440 -5.555 2.880 1.00 0.00 C ATOM 800 C GLU A 57 67.127 -4.865 3.265 1.00 0.00 C ATOM 801 O GLU A 57 66.405 -5.340 4.137 1.00 0.00 O ATOM 802 CB GLU A 57 68.912 -6.451 4.036 1.00 0.00 C ATOM 803 CG GLU A 57 68.133 -7.769 4.035 1.00 0.00 C ATOM 804 CD GLU A 57 68.577 -8.625 2.854 1.00 0.00 C ATOM 805 OE1 GLU A 57 69.523 -8.237 2.189 1.00 0.00 O ATOM 806 OE2 GLU A 57 67.963 -9.655 2.630 1.00 0.00 O1- ATOM 0 H GLU A 57 69.936 -4.676 1.694 1.00 0.00 H new ATOM 0 HA GLU A 57 68.269 -6.162 1.991 1.00 0.00 H new ATOM 0 HB2 GLU A 57 69.979 -6.651 3.939 1.00 0.00 H new ATOM 0 HB3 GLU A 57 68.769 -5.936 4.986 1.00 0.00 H new ATOM 0 HG2 GLU A 57 68.303 -8.304 4.969 1.00 0.00 H new ATOM 0 HG3 GLU A 57 67.063 -7.571 3.971 1.00 0.00 H new ATOM 813 N ASN A 58 66.832 -3.745 2.600 1.00 0.00 N ATOM 814 CA ASN A 58 65.601 -2.987 2.858 1.00 0.00 C ATOM 815 C ASN A 58 65.693 -2.172 4.152 1.00 0.00 C ATOM 816 O ASN A 58 64.688 -1.645 4.629 1.00 0.00 O ATOM 817 CB ASN A 58 64.400 -3.939 2.931 1.00 0.00 C ATOM 818 CG ASN A 58 64.538 -5.027 1.871 1.00 0.00 C ATOM 819 OD1 ASN A 58 64.546 -4.734 0.675 1.00 0.00 O ATOM 820 ND2 ASN A 58 64.650 -6.274 2.240 1.00 0.00 N ATOM 0 H ASN A 58 67.428 -3.341 1.878 1.00 0.00 H new ATOM 0 HA ASN A 58 65.468 -2.289 2.031 1.00 0.00 H new ATOM 0 HB2 ASN A 58 64.341 -4.389 3.922 1.00 0.00 H new ATOM 0 HB3 ASN A 58 63.475 -3.384 2.777 1.00 0.00 H new ATOM 0 HD21 ASN A 58 64.744 -7.007 1.537 1.00 0.00 H new ATOM 0 HD22 ASN A 58 64.643 -6.515 3.231 1.00 0.00 H new ATOM 827 N ARG A 59 66.898 -2.075 4.726 1.00 0.00 N ATOM 828 CA ARG A 59 67.101 -1.329 5.981 1.00 0.00 C ATOM 829 C ARG A 59 68.164 -0.243 5.784 1.00 0.00 C ATOM 830 O ARG A 59 69.052 -0.394 4.953 1.00 0.00 O ATOM 831 CB ARG A 59 67.521 -2.331 7.092 1.00 0.00 C ATOM 832 CG ARG A 59 69.065 -2.472 7.211 1.00 0.00 C ATOM 833 CD ARG A 59 69.431 -3.899 7.625 1.00 0.00 C ATOM 834 NE ARG A 59 68.792 -4.225 8.894 1.00 0.00 N ATOM 835 CZ ARG A 59 69.342 -3.867 10.048 1.00 0.00 C ATOM 836 NH1 ARG A 59 70.476 -3.224 10.055 1.00 0.00 N ATOM 837 NH2 ARG A 59 68.748 -4.156 11.174 1.00 0.00 N1+ ATOM 0 H ARG A 59 67.745 -2.500 4.347 1.00 0.00 H new ATOM 0 HA ARG A 59 66.176 -0.834 6.278 1.00 0.00 H new ATOM 0 HB2 ARG A 59 67.114 -2.001 8.048 1.00 0.00 H new ATOM 0 HB3 ARG A 59 67.085 -3.307 6.880 1.00 0.00 H new ATOM 0 HG2 ARG A 59 69.535 -2.229 6.258 1.00 0.00 H new ATOM 0 HG3 ARG A 59 69.448 -1.762 7.945 1.00 0.00 H new ATOM 0 HD2 ARG A 59 69.113 -4.603 6.856 1.00 0.00 H new ATOM 0 HD3 ARG A 59 70.513 -3.994 7.717 1.00 0.00 H new ATOM 0 HE ARG A 59 67.909 -4.736 8.895 1.00 0.00 H new ATOM 0 HH11 ARG A 59 70.939 -2.997 9.175 1.00 0.00 H new ATOM 0 HH12 ARG A 59 70.900 -2.948 10.941 1.00 0.00 H new ATOM 0 HH21 ARG A 59 67.860 -4.658 11.168 1.00 0.00 H new ATOM 0 HH22 ARG A 59 69.172 -3.880 12.060 1.00 0.00 H new ATOM 851 N CYS A 60 68.096 0.834 6.564 1.00 0.00 N ATOM 852 CA CYS A 60 69.098 1.904 6.455 1.00 0.00 C ATOM 853 C CYS A 60 70.093 1.809 7.603 1.00 0.00 C ATOM 854 O CYS A 60 69.715 1.816 8.774 1.00 0.00 O ATOM 855 CB CYS A 60 68.436 3.286 6.464 1.00 0.00 C ATOM 856 SG CYS A 60 67.812 3.657 4.808 1.00 0.00 S ATOM 0 H CYS A 60 67.374 0.992 7.267 1.00 0.00 H new ATOM 0 HA CYS A 60 69.621 1.777 5.507 1.00 0.00 H new ATOM 0 HB2 CYS A 60 67.620 3.307 7.186 1.00 0.00 H new ATOM 0 HB3 CYS A 60 69.155 4.045 6.773 1.00 0.00 H new ATOM 861 N VAL A 61 71.364 1.728 7.245 1.00 0.00 N ATOM 862 CA VAL A 61 72.434 1.638 8.233 1.00 0.00 C ATOM 863 C VAL A 61 73.526 2.644 7.920 1.00 0.00 C ATOM 864 O VAL A 61 73.652 3.113 6.790 1.00 0.00 O ATOM 865 CB VAL A 61 73.022 0.222 8.259 1.00 0.00 C ATOM 866 CG1 VAL A 61 71.884 -0.805 8.298 1.00 0.00 C ATOM 867 CG2 VAL A 61 73.867 -0.009 7.000 1.00 0.00 C ATOM 0 H VAL A 61 71.683 1.723 6.276 1.00 0.00 H new ATOM 0 HA VAL A 61 72.015 1.863 9.214 1.00 0.00 H new ATOM 0 HB VAL A 61 73.648 0.110 9.144 1.00 0.00 H new ATOM 0 HG11 VAL A 61 72.303 -1.811 8.316 1.00 0.00 H new ATOM 0 HG12 VAL A 61 71.281 -0.646 9.192 1.00 0.00 H new ATOM 0 HG13 VAL A 61 71.258 -0.688 7.413 1.00 0.00 H new ATOM 0 HG21 VAL A 61 74.284 -1.016 7.021 1.00 0.00 H new ATOM 0 HG22 VAL A 61 73.241 0.106 6.115 1.00 0.00 H new ATOM 0 HG23 VAL A 61 74.678 0.719 6.968 1.00 0.00 H new ATOM 877 N ALA A 62 74.324 2.959 8.925 1.00 0.00 N ATOM 878 CA ALA A 62 75.413 3.892 8.734 1.00 0.00 C ATOM 879 C ALA A 62 76.490 3.251 7.868 1.00 0.00 C ATOM 880 O ALA A 62 76.710 2.042 7.913 1.00 0.00 O ATOM 881 CB ALA A 62 75.980 4.313 10.079 1.00 0.00 C ATOM 0 H ALA A 62 74.238 2.586 9.870 1.00 0.00 H new ATOM 0 HA ALA A 62 75.043 4.783 8.227 1.00 0.00 H new ATOM 0 HB1 ALA A 62 76.799 5.015 9.925 1.00 0.00 H new ATOM 0 HB2 ALA A 62 75.199 4.791 10.670 1.00 0.00 H new ATOM 0 HB3 ALA A 62 76.350 3.435 10.609 1.00 0.00 H new ATOM 887 N LEU A 63 77.133 4.068 7.033 1.00 0.00 N ATOM 888 CA LEU A 63 78.139 3.555 6.107 1.00 0.00 C ATOM 889 C LEU A 63 79.165 2.711 6.845 1.00 0.00 C ATOM 890 O LEU A 63 79.414 1.568 6.479 1.00 0.00 O ATOM 891 CB LEU A 63 78.845 4.713 5.392 1.00 0.00 C ATOM 892 CG LEU A 63 79.761 4.180 4.278 1.00 0.00 C ATOM 893 CD1 LEU A 63 78.925 3.509 3.176 1.00 0.00 C ATOM 894 CD2 LEU A 63 80.537 5.349 3.671 1.00 0.00 C ATOM 0 H LEU A 63 76.977 5.075 6.980 1.00 0.00 H new ATOM 0 HA LEU A 63 77.634 2.932 5.369 1.00 0.00 H new ATOM 0 HB2 LEU A 63 78.105 5.392 4.969 1.00 0.00 H new ATOM 0 HB3 LEU A 63 79.431 5.288 6.109 1.00 0.00 H new ATOM 0 HG LEU A 63 80.448 3.447 4.701 1.00 0.00 H new ATOM 0 HD11 LEU A 63 79.586 3.136 2.394 1.00 0.00 H new ATOM 0 HD12 LEU A 63 78.362 2.678 3.601 1.00 0.00 H new ATOM 0 HD13 LEU A 63 78.233 4.236 2.750 1.00 0.00 H new ATOM 0 HD21 LEU A 63 81.190 4.981 2.880 1.00 0.00 H new ATOM 0 HD22 LEU A 63 79.837 6.074 3.256 1.00 0.00 H new ATOM 0 HD23 LEU A 63 81.138 5.827 4.444 1.00 0.00 H new ATOM 906 N GLU A 64 79.761 3.265 7.886 1.00 0.00 N ATOM 907 CA GLU A 64 80.755 2.530 8.652 1.00 0.00 C ATOM 908 C GLU A 64 80.192 1.195 9.109 1.00 0.00 C ATOM 909 O GLU A 64 80.938 0.276 9.452 1.00 0.00 O ATOM 910 CB GLU A 64 81.157 3.355 9.879 1.00 0.00 C ATOM 911 CG GLU A 64 79.983 3.435 10.869 1.00 0.00 C ATOM 912 CD GLU A 64 80.296 4.455 11.956 1.00 0.00 C ATOM 913 OE1 GLU A 64 80.227 5.639 11.666 1.00 0.00 O ATOM 914 OE2 GLU A 64 80.606 4.040 13.060 1.00 0.00 O1- ATOM 0 H GLU A 64 79.578 4.212 8.219 1.00 0.00 H new ATOM 0 HA GLU A 64 81.625 2.349 8.020 1.00 0.00 H new ATOM 0 HB2 GLU A 64 82.022 2.902 10.364 1.00 0.00 H new ATOM 0 HB3 GLU A 64 81.453 4.358 9.572 1.00 0.00 H new ATOM 0 HG2 GLU A 64 79.071 3.717 10.344 1.00 0.00 H new ATOM 0 HG3 GLU A 64 79.804 2.457 11.315 1.00 0.00 H new ATOM 921 N ARG A 65 78.868 1.095 9.123 1.00 0.00 N ATOM 922 CA ARG A 65 78.201 -0.130 9.554 1.00 0.00 C ATOM 923 C ARG A 65 77.806 -0.966 8.349 1.00 0.00 C ATOM 924 O ARG A 65 77.288 -2.076 8.479 1.00 0.00 O ATOM 925 CB ARG A 65 76.960 0.238 10.354 1.00 0.00 C ATOM 926 CG ARG A 65 76.458 -0.988 11.108 1.00 0.00 C ATOM 927 CD ARG A 65 75.305 -0.570 11.993 1.00 0.00 C ATOM 928 NE ARG A 65 74.877 -1.700 12.816 1.00 0.00 N ATOM 929 CZ ARG A 65 73.872 -1.600 13.680 1.00 0.00 C ATOM 930 NH1 ARG A 65 73.223 -0.476 13.812 1.00 0.00 N ATOM 931 NH2 ARG A 65 73.532 -2.637 14.399 1.00 0.00 N1+ ATOM 0 H ARG A 65 78.236 1.844 8.842 1.00 0.00 H new ATOM 0 HA ARG A 65 78.882 -0.714 10.173 1.00 0.00 H new ATOM 0 HB2 ARG A 65 77.191 1.040 11.055 1.00 0.00 H new ATOM 0 HB3 ARG A 65 76.183 0.612 9.688 1.00 0.00 H new ATOM 0 HG2 ARG A 65 76.137 -1.758 10.407 1.00 0.00 H new ATOM 0 HG3 ARG A 65 77.260 -1.418 11.709 1.00 0.00 H new ATOM 0 HD2 ARG A 65 75.606 0.262 12.630 1.00 0.00 H new ATOM 0 HD3 ARG A 65 74.474 -0.218 11.381 1.00 0.00 H new ATOM 0 HE ARG A 65 75.364 -2.591 12.724 1.00 0.00 H new ATOM 0 HH11 ARG A 65 73.486 0.334 13.250 1.00 0.00 H new ATOM 0 HH12 ARG A 65 72.453 -0.407 14.477 1.00 0.00 H new ATOM 0 HH21 ARG A 65 74.037 -3.517 14.295 1.00 0.00 H new ATOM 0 HH22 ARG A 65 72.762 -2.566 15.064 1.00 0.00 H new ATOM 945 N CYS A 66 78.038 -0.431 7.165 1.00 0.00 N ATOM 946 CA CYS A 66 77.674 -1.136 5.953 1.00 0.00 C ATOM 947 C CYS A 66 78.283 -2.548 5.936 1.00 0.00 C ATOM 948 O CYS A 66 79.497 -2.697 6.079 1.00 0.00 O ATOM 949 CB CYS A 66 78.176 -0.362 4.729 1.00 0.00 C ATOM 950 SG CYS A 66 78.104 -1.430 3.273 1.00 0.00 S ATOM 0 H CYS A 66 78.472 0.480 7.018 1.00 0.00 H new ATOM 0 HA CYS A 66 76.587 -1.218 5.923 1.00 0.00 H new ATOM 0 HB2 CYS A 66 77.566 0.527 4.572 1.00 0.00 H new ATOM 0 HB3 CYS A 66 79.198 -0.022 4.894 1.00 0.00 H new ATOM 955 N PRO A 67 77.484 -3.582 5.736 1.00 0.00 N ATOM 956 CA PRO A 67 78.003 -4.979 5.673 1.00 0.00 C ATOM 957 C PRO A 67 79.153 -5.128 4.683 1.00 0.00 C ATOM 958 O PRO A 67 79.286 -4.354 3.734 1.00 0.00 O ATOM 959 CB PRO A 67 76.801 -5.821 5.212 1.00 0.00 C ATOM 960 CG PRO A 67 75.586 -5.013 5.537 1.00 0.00 C ATOM 961 CD PRO A 67 76.015 -3.544 5.578 1.00 0.00 C ATOM 0 HA PRO A 67 78.402 -5.289 6.639 1.00 0.00 H new ATOM 0 HB2 PRO A 67 76.857 -6.030 4.144 1.00 0.00 H new ATOM 0 HB3 PRO A 67 76.779 -6.783 5.724 1.00 0.00 H new ATOM 0 HG2 PRO A 67 74.810 -5.166 4.787 1.00 0.00 H new ATOM 0 HG3 PRO A 67 75.167 -5.318 6.496 1.00 0.00 H new ATOM 0 HD2 PRO A 67 75.729 -3.023 4.664 1.00 0.00 H new ATOM 0 HD3 PRO A 67 75.542 -3.017 6.407 1.00 0.00 H new ATOM 969 N CYS A 68 79.982 -6.133 4.926 1.00 0.00 N ATOM 970 CA CYS A 68 81.137 -6.404 4.065 1.00 0.00 C ATOM 971 C CYS A 68 80.812 -7.525 3.091 1.00 0.00 C ATOM 972 O CYS A 68 79.826 -8.236 3.257 1.00 0.00 O ATOM 973 CB CYS A 68 82.343 -6.784 4.940 1.00 0.00 C ATOM 974 SG CYS A 68 82.035 -6.233 6.636 1.00 0.00 S ATOM 0 H CYS A 68 79.881 -6.777 5.710 1.00 0.00 H new ATOM 0 HA CYS A 68 81.380 -5.511 3.489 1.00 0.00 H new ATOM 0 HB2 CYS A 68 82.500 -7.862 4.917 1.00 0.00 H new ATOM 0 HB3 CYS A 68 83.250 -6.321 4.552 1.00 0.00 H new ATOM 979 N PHE A 69 81.646 -7.678 2.065 1.00 0.00 N ATOM 980 CA PHE A 69 81.442 -8.719 1.064 1.00 0.00 C ATOM 981 C PHE A 69 82.766 -9.394 0.723 1.00 0.00 C ATOM 982 O PHE A 69 83.723 -8.743 0.300 1.00 0.00 O ATOM 983 CB PHE A 69 80.860 -8.101 -0.216 1.00 0.00 C ATOM 984 CG PHE A 69 79.553 -7.397 0.087 1.00 0.00 C ATOM 985 CD1 PHE A 69 79.555 -6.183 0.787 1.00 0.00 C ATOM 986 CD2 PHE A 69 78.341 -7.944 -0.356 1.00 0.00 C ATOM 987 CE1 PHE A 69 78.346 -5.518 1.044 1.00 0.00 C ATOM 988 CE2 PHE A 69 77.132 -7.282 -0.092 1.00 0.00 C ATOM 989 CZ PHE A 69 77.134 -6.067 0.603 1.00 0.00 C ATOM 0 H PHE A 69 82.468 -7.095 1.906 1.00 0.00 H new ATOM 0 HA PHE A 69 80.752 -9.458 1.471 1.00 0.00 H new ATOM 0 HB2 PHE A 69 81.571 -7.394 -0.642 1.00 0.00 H new ATOM 0 HB3 PHE A 69 80.697 -8.879 -0.962 1.00 0.00 H new ATOM 0 HD1 PHE A 69 80.487 -5.759 1.129 1.00 0.00 H new ATOM 0 HD2 PHE A 69 78.337 -8.876 -0.901 1.00 0.00 H new ATOM 0 HE1 PHE A 69 78.350 -4.582 1.582 1.00 0.00 H new ATOM 0 HE2 PHE A 69 76.199 -7.711 -0.426 1.00 0.00 H new ATOM 0 HZ PHE A 69 76.204 -5.554 0.799 1.00 0.00 H new ATOM 999 N HIS A 70 82.815 -10.711 0.907 1.00 0.00 N ATOM 1000 CA HIS A 70 84.019 -11.472 0.611 1.00 0.00 C ATOM 1001 C HIS A 70 83.656 -12.878 0.120 1.00 0.00 C ATOM 1002 O HIS A 70 82.821 -13.562 0.707 1.00 0.00 O ATOM 1003 CB HIS A 70 84.900 -11.556 1.874 1.00 0.00 C ATOM 1004 CG HIS A 70 86.351 -11.591 1.487 1.00 0.00 C ATOM 1005 ND1 HIS A 70 86.860 -12.553 0.635 1.00 0.00 N ATOM 1006 CD2 HIS A 70 87.405 -10.777 1.810 1.00 0.00 C ATOM 1007 CE1 HIS A 70 88.166 -12.296 0.470 1.00 0.00 C ATOM 1008 NE2 HIS A 70 88.553 -11.222 1.163 1.00 0.00 N ATOM 0 H HIS A 70 82.037 -11.269 1.258 1.00 0.00 H new ATOM 0 HA HIS A 70 84.574 -10.967 -0.179 1.00 0.00 H new ATOM 0 HB2 HIS A 70 84.708 -10.699 2.519 1.00 0.00 H new ATOM 0 HB3 HIS A 70 84.646 -12.449 2.446 1.00 0.00 H new ATOM 0 HD2 HIS A 70 87.352 -9.921 2.466 1.00 0.00 H new ATOM 0 HE1 HIS A 70 88.825 -12.887 -0.149 1.00 0.00 H new ATOM 0 HE2 HIS A 70 89.488 -10.816 1.208 1.00 0.00 H new ATOM 1016 N GLN A 71 84.290 -13.314 -0.954 1.00 0.00 N ATOM 1017 CA GLN A 71 84.023 -14.646 -1.482 1.00 0.00 C ATOM 1018 C GLN A 71 82.536 -14.861 -1.745 1.00 0.00 C ATOM 1019 O GLN A 71 82.035 -15.973 -1.574 1.00 0.00 O ATOM 1020 CB GLN A 71 84.511 -15.705 -0.484 1.00 0.00 C ATOM 1021 CG GLN A 71 86.042 -15.721 -0.436 1.00 0.00 C ATOM 1022 CD GLN A 71 86.608 -16.214 -1.764 1.00 0.00 C ATOM 1023 OE1 GLN A 71 86.220 -17.277 -2.247 1.00 0.00 O ATOM 1024 NE2 GLN A 71 87.503 -15.498 -2.386 1.00 0.00 N ATOM 0 H GLN A 71 84.984 -12.777 -1.473 1.00 0.00 H new ATOM 0 HA GLN A 71 84.556 -14.739 -2.428 1.00 0.00 H new ATOM 0 HB2 GLN A 71 84.111 -15.493 0.507 1.00 0.00 H new ATOM 0 HB3 GLN A 71 84.139 -16.688 -0.774 1.00 0.00 H new ATOM 0 HG2 GLN A 71 86.416 -14.720 -0.223 1.00 0.00 H new ATOM 0 HG3 GLN A 71 86.381 -16.367 0.374 1.00 0.00 H new ATOM 0 HE21 GLN A 71 87.822 -14.617 -1.982 1.00 0.00 H new ATOM 0 HE22 GLN A 71 87.884 -15.819 -3.276 1.00 0.00 H new ATOM 1033 N GLY A 72 81.830 -13.818 -2.180 1.00 0.00 N ATOM 1034 CA GLY A 72 80.411 -13.947 -2.492 1.00 0.00 C ATOM 1035 C GLY A 72 79.546 -13.952 -1.239 1.00 0.00 C ATOM 1036 O GLY A 72 78.319 -13.945 -1.328 1.00 0.00 O ATOM 0 H GLY A 72 82.214 -12.884 -2.323 1.00 0.00 H new ATOM 0 HA2 GLY A 72 80.106 -13.124 -3.139 1.00 0.00 H new ATOM 0 HA3 GLY A 72 80.245 -14.869 -3.050 1.00 0.00 H new ATOM 1040 N LYS A 73 80.187 -13.959 -0.075 1.00 0.00 N ATOM 1041 CA LYS A 73 79.462 -13.961 1.195 1.00 0.00 C ATOM 1042 C LYS A 73 79.514 -12.595 1.848 1.00 0.00 C ATOM 1043 O LYS A 73 80.387 -11.781 1.558 1.00 0.00 O ATOM 1044 CB LYS A 73 80.071 -14.990 2.143 1.00 0.00 C ATOM 1045 CG LYS A 73 79.708 -16.397 1.679 1.00 0.00 C ATOM 1046 CD LYS A 73 80.267 -17.418 2.669 1.00 0.00 C ATOM 1047 CE LYS A 73 79.915 -18.826 2.195 1.00 0.00 C ATOM 1048 NZ LYS A 73 78.441 -19.028 2.292 1.00 0.00 N1+ ATOM 0 H LYS A 73 81.203 -13.963 0.018 1.00 0.00 H new ATOM 0 HA LYS A 73 78.423 -14.217 0.989 1.00 0.00 H new ATOM 0 HB2 LYS A 73 81.155 -14.875 2.172 1.00 0.00 H new ATOM 0 HB3 LYS A 73 79.705 -14.826 3.157 1.00 0.00 H new ATOM 0 HG2 LYS A 73 78.625 -16.500 1.606 1.00 0.00 H new ATOM 0 HG3 LYS A 73 80.113 -16.579 0.684 1.00 0.00 H new ATOM 0 HD2 LYS A 73 81.349 -17.309 2.750 1.00 0.00 H new ATOM 0 HD3 LYS A 73 79.854 -17.242 3.662 1.00 0.00 H new ATOM 0 HE2 LYS A 73 80.246 -18.968 1.166 1.00 0.00 H new ATOM 0 HE3 LYS A 73 80.435 -19.567 2.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 78.229 -20.046 2.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 78.090 -18.606 3.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 77.974 -18.573 1.482 1.00 0.00 H new ATOM 1062 N GLU A 74 78.539 -12.328 2.718 1.00 0.00 N ATOM 1063 CA GLU A 74 78.452 -11.038 3.404 1.00 0.00 C ATOM 1064 C GLU A 74 78.859 -11.167 4.868 1.00 0.00 C ATOM 1065 O GLU A 74 78.385 -12.054 5.578 1.00 0.00 O ATOM 1066 CB GLU A 74 77.019 -10.507 3.330 1.00 0.00 C ATOM 1067 CG GLU A 74 76.685 -10.151 1.882 1.00 0.00 C ATOM 1068 CD GLU A 74 75.229 -9.711 1.771 1.00 0.00 C ATOM 1069 OE1 GLU A 74 74.549 -9.719 2.785 1.00 0.00 O ATOM 1070 OE2 GLU A 74 74.816 -9.371 0.675 1.00 0.00 O1- ATOM 0 H GLU A 74 77.800 -12.986 2.964 1.00 0.00 H new ATOM 0 HA GLU A 74 79.134 -10.346 2.909 1.00 0.00 H new ATOM 0 HB2 GLU A 74 76.321 -11.257 3.702 1.00 0.00 H new ATOM 0 HB3 GLU A 74 76.911 -9.629 3.966 1.00 0.00 H new ATOM 0 HG2 GLU A 74 77.341 -9.353 1.535 1.00 0.00 H new ATOM 0 HG3 GLU A 74 76.863 -11.012 1.238 1.00 0.00 H new ATOM 1077 N TYR A 75 79.743 -10.274 5.310 1.00 0.00 N ATOM 1078 CA TYR A 75 80.220 -10.277 6.691 1.00 0.00 C ATOM 1079 C TYR A 75 79.896 -8.950 7.352 1.00 0.00 C ATOM 1080 O TYR A 75 79.330 -8.058 6.718 1.00 0.00 O ATOM 1081 CB TYR A 75 81.731 -10.501 6.733 1.00 0.00 C ATOM 1082 CG TYR A 75 82.098 -11.645 5.828 1.00 0.00 C ATOM 1083 CD1 TYR A 75 82.048 -11.475 4.443 1.00 0.00 C ATOM 1084 CD2 TYR A 75 82.501 -12.870 6.368 1.00 0.00 C ATOM 1085 CE1 TYR A 75 82.399 -12.525 3.602 1.00 0.00 C ATOM 1086 CE2 TYR A 75 82.852 -13.924 5.521 1.00 0.00 C ATOM 1087 CZ TYR A 75 82.804 -13.753 4.137 1.00 0.00 C ATOM 1088 OH TYR A 75 83.164 -14.792 3.304 1.00 0.00 O ATOM 0 H TYR A 75 80.144 -9.537 4.730 1.00 0.00 H new ATOM 0 HA TYR A 75 79.722 -11.086 7.226 1.00 0.00 H new ATOM 0 HB2 TYR A 75 82.252 -9.596 6.421 1.00 0.00 H new ATOM 0 HB3 TYR A 75 82.049 -10.715 7.753 1.00 0.00 H new ATOM 0 HD1 TYR A 75 81.737 -10.529 4.025 1.00 0.00 H new ATOM 0 HD2 TYR A 75 82.541 -13.001 7.439 1.00 0.00 H new ATOM 0 HE1 TYR A 75 82.359 -12.392 2.531 1.00 0.00 H new ATOM 0 HE2 TYR A 75 83.161 -14.871 5.938 1.00 0.00 H new ATOM 0 HH TYR A 75 83.203 -14.471 2.379 1.00 0.00 H new ATOM 1098 N ALA A 76 80.229 -8.829 8.635 1.00 0.00 N ATOM 1099 CA ALA A 76 79.944 -7.608 9.393 1.00 0.00 C ATOM 1100 C ALA A 76 81.239 -6.931 9.862 1.00 0.00 C ATOM 1101 O ALA A 76 82.325 -7.467 9.667 1.00 0.00 O ATOM 1102 CB ALA A 76 79.069 -7.976 10.597 1.00 0.00 C ATOM 0 H ALA A 76 80.696 -9.559 9.173 1.00 0.00 H new ATOM 0 HA ALA A 76 79.420 -6.900 8.751 1.00 0.00 H new ATOM 0 HB1 ALA A 76 78.847 -7.078 11.173 1.00 0.00 H new ATOM 0 HB2 ALA A 76 78.138 -8.422 10.247 1.00 0.00 H new ATOM 0 HB3 ALA A 76 79.599 -8.690 11.228 1.00 0.00 H new ATOM 1108 N PRO A 77 81.145 -5.770 10.480 1.00 0.00 N ATOM 1109 CA PRO A 77 82.346 -5.036 10.986 1.00 0.00 C ATOM 1110 C PRO A 77 83.060 -5.816 12.103 1.00 0.00 C ATOM 1111 O PRO A 77 82.418 -6.331 13.018 1.00 0.00 O ATOM 1112 CB PRO A 77 81.770 -3.697 11.510 1.00 0.00 C ATOM 1113 CG PRO A 77 80.391 -3.595 10.929 1.00 0.00 C ATOM 1114 CD PRO A 77 79.905 -5.029 10.766 1.00 0.00 C ATOM 0 HA PRO A 77 83.102 -4.894 10.214 1.00 0.00 H new ATOM 0 HB2 PRO A 77 81.738 -3.684 12.599 1.00 0.00 H new ATOM 0 HB3 PRO A 77 82.389 -2.856 11.199 1.00 0.00 H new ATOM 0 HG2 PRO A 77 79.730 -3.030 11.586 1.00 0.00 H new ATOM 0 HG3 PRO A 77 80.407 -3.076 9.971 1.00 0.00 H new ATOM 0 HD2 PRO A 77 79.416 -5.394 11.669 1.00 0.00 H new ATOM 0 HD3 PRO A 77 79.184 -5.121 9.954 1.00 0.00 H new ATOM 1122 N GLY A 78 84.389 -5.889 12.025 1.00 0.00 N ATOM 1123 CA GLY A 78 85.178 -6.600 13.036 1.00 0.00 C ATOM 1124 C GLY A 78 85.219 -8.104 12.767 1.00 0.00 C ATOM 1125 O GLY A 78 85.885 -8.850 13.486 1.00 0.00 O ATOM 0 H GLY A 78 84.941 -5.468 11.278 1.00 0.00 H new ATOM 0 HA2 GLY A 78 86.194 -6.205 13.049 1.00 0.00 H new ATOM 0 HA3 GLY A 78 84.753 -6.418 14.023 1.00 0.00 H new ATOM 1129 N GLU A 79 84.514 -8.548 11.730 1.00 0.00 N ATOM 1130 CA GLU A 79 84.499 -9.975 11.391 1.00 0.00 C ATOM 1131 C GLU A 79 85.792 -10.324 10.673 1.00 0.00 C ATOM 1132 O GLU A 79 86.258 -9.562 9.834 1.00 0.00 O ATOM 1133 CB GLU A 79 83.285 -10.305 10.492 1.00 0.00 C ATOM 1134 CG GLU A 79 82.703 -11.663 10.872 1.00 0.00 C ATOM 1135 CD GLU A 79 81.539 -12.015 9.955 1.00 0.00 C ATOM 1136 OE1 GLU A 79 80.751 -11.129 9.664 1.00 0.00 O ATOM 1137 OE2 GLU A 79 81.452 -13.162 9.552 1.00 0.00 O1- ATOM 0 H GLU A 79 83.954 -7.956 11.117 1.00 0.00 H new ATOM 0 HA GLU A 79 84.415 -10.563 12.305 1.00 0.00 H new ATOM 0 HB2 GLU A 79 82.524 -9.532 10.598 1.00 0.00 H new ATOM 0 HB3 GLU A 79 83.589 -10.311 9.445 1.00 0.00 H new ATOM 0 HG2 GLU A 79 83.475 -12.429 10.802 1.00 0.00 H new ATOM 0 HG3 GLU A 79 82.366 -11.644 11.908 1.00 0.00 H new ATOM 1144 N THR A 80 86.392 -11.459 11.035 1.00 0.00 N ATOM 1145 CA THR A 80 87.673 -11.872 10.454 1.00 0.00 C ATOM 1146 C THR A 80 87.486 -12.998 9.474 1.00 0.00 C ATOM 1147 O THR A 80 86.565 -13.801 9.599 1.00 0.00 O ATOM 1148 CB THR A 80 88.627 -12.347 11.574 1.00 0.00 C ATOM 1149 OG1 THR A 80 88.659 -13.769 11.620 1.00 0.00 O ATOM 1150 CG2 THR A 80 88.156 -11.828 12.934 1.00 0.00 C ATOM 0 H THR A 80 86.014 -12.108 11.725 1.00 0.00 H new ATOM 0 HA THR A 80 88.096 -11.013 9.933 1.00 0.00 H new ATOM 0 HB THR A 80 89.622 -11.958 11.357 1.00 0.00 H new ATOM 0 HG1 THR A 80 89.267 -14.060 12.331 1.00 0.00 H new ATOM 0 HG21 THR A 80 88.839 -12.172 13.711 1.00 0.00 H new ATOM 0 HG22 THR A 80 88.139 -10.738 12.922 1.00 0.00 H new ATOM 0 HG23 THR A 80 87.154 -12.204 13.140 1.00 0.00 H new ATOM 1158 N VAL A 81 88.390 -13.060 8.510 1.00 0.00 N ATOM 1159 CA VAL A 81 88.344 -14.116 7.522 1.00 0.00 C ATOM 1160 C VAL A 81 89.740 -14.491 7.123 1.00 0.00 C ATOM 1161 O VAL A 81 90.661 -13.673 7.180 1.00 0.00 O ATOM 1162 CB VAL A 81 87.558 -13.683 6.288 1.00 0.00 C ATOM 1163 CG1 VAL A 81 86.142 -13.338 6.715 1.00 0.00 C ATOM 1164 CG2 VAL A 81 88.204 -12.450 5.659 1.00 0.00 C ATOM 0 H VAL A 81 89.156 -12.397 8.394 1.00 0.00 H new ATOM 0 HA VAL A 81 87.840 -14.976 7.963 1.00 0.00 H new ATOM 0 HB VAL A 81 87.552 -14.492 5.557 1.00 0.00 H new ATOM 0 HG11 VAL A 81 85.565 -13.026 5.844 1.00 0.00 H new ATOM 0 HG12 VAL A 81 85.674 -14.214 7.165 1.00 0.00 H new ATOM 0 HG13 VAL A 81 86.169 -12.527 7.442 1.00 0.00 H new ATOM 0 HG21 VAL A 81 87.635 -12.150 4.779 1.00 0.00 H new ATOM 0 HG22 VAL A 81 88.211 -11.634 6.382 1.00 0.00 H new ATOM 0 HG23 VAL A 81 89.227 -12.685 5.366 1.00 0.00 H new ATOM 1174 N LYS A 82 89.921 -15.748 6.727 1.00 0.00 N ATOM 1175 CA LYS A 82 91.224 -16.234 6.330 1.00 0.00 C ATOM 1176 C LYS A 82 91.310 -16.331 4.821 1.00 0.00 C ATOM 1177 O LYS A 82 90.401 -16.826 4.158 1.00 0.00 O ATOM 1178 CB LYS A 82 91.456 -17.624 6.965 1.00 0.00 C ATOM 1179 CG LYS A 82 92.362 -17.510 8.200 1.00 0.00 C ATOM 1180 CD LYS A 82 93.826 -17.439 7.759 1.00 0.00 C ATOM 1181 CE LYS A 82 94.735 -17.420 8.988 1.00 0.00 C ATOM 1182 NZ LYS A 82 94.590 -18.702 9.736 1.00 0.00 N1+ ATOM 0 H LYS A 82 89.176 -16.443 6.675 1.00 0.00 H new ATOM 0 HA LYS A 82 91.991 -15.540 6.674 1.00 0.00 H new ATOM 0 HB2 LYS A 82 90.500 -18.065 7.248 1.00 0.00 H new ATOM 0 HB3 LYS A 82 91.911 -18.292 6.234 1.00 0.00 H new ATOM 0 HG2 LYS A 82 92.101 -16.621 8.774 1.00 0.00 H new ATOM 0 HG3 LYS A 82 92.210 -18.368 8.855 1.00 0.00 H new ATOM 0 HD2 LYS A 82 94.068 -18.295 7.129 1.00 0.00 H new ATOM 0 HD3 LYS A 82 93.992 -16.545 7.158 1.00 0.00 H new ATOM 0 HE2 LYS A 82 95.772 -17.280 8.684 1.00 0.00 H new ATOM 0 HE3 LYS A 82 94.475 -16.580 9.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 95.440 -18.866 10.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 93.757 -18.650 10.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 94.472 -19.485 9.062 1.00 0.00 H new ATOM 1196 N ILE A 83 92.422 -15.857 4.290 1.00 0.00 N ATOM 1197 CA ILE A 83 92.644 -15.888 2.841 1.00 0.00 C ATOM 1198 C ILE A 83 94.052 -16.387 2.518 1.00 0.00 C ATOM 1199 O ILE A 83 94.968 -15.594 2.314 1.00 0.00 O ATOM 1200 CB ILE A 83 92.448 -14.483 2.255 1.00 0.00 C ATOM 1201 CG1 ILE A 83 91.094 -13.927 2.711 1.00 0.00 C ATOM 1202 CG2 ILE A 83 92.468 -14.561 0.726 1.00 0.00 C ATOM 1203 CD1 ILE A 83 90.937 -12.479 2.243 1.00 0.00 C ATOM 0 H ILE A 83 93.185 -15.447 4.829 1.00 0.00 H new ATOM 0 HA ILE A 83 91.922 -16.574 2.397 1.00 0.00 H new ATOM 0 HB ILE A 83 93.250 -13.831 2.600 1.00 0.00 H new ATOM 0 HG12 ILE A 83 90.286 -14.538 2.307 1.00 0.00 H new ATOM 0 HG13 ILE A 83 91.019 -13.977 3.797 1.00 0.00 H new ATOM 0 HG21 ILE A 83 92.329 -13.564 0.309 1.00 0.00 H new ATOM 0 HG22 ILE A 83 93.426 -14.963 0.395 1.00 0.00 H new ATOM 0 HG23 ILE A 83 91.664 -15.213 0.384 1.00 0.00 H new ATOM 0 HD11 ILE A 83 89.972 -12.093 2.572 1.00 0.00 H new ATOM 0 HD12 ILE A 83 91.735 -11.871 2.668 1.00 0.00 H new ATOM 0 HD13 ILE A 83 90.992 -12.440 1.155 1.00 0.00 H new ATOM 1215 N GLY A 84 94.214 -17.707 2.460 1.00 0.00 N ATOM 1216 CA GLY A 84 95.516 -18.292 2.152 1.00 0.00 C ATOM 1217 C GLY A 84 96.606 -17.687 3.031 1.00 0.00 C ATOM 1218 O GLY A 84 97.278 -16.738 2.624 1.00 0.00 O ATOM 0 H GLY A 84 93.469 -18.385 2.620 1.00 0.00 H new ATOM 0 HA2 GLY A 84 95.479 -19.371 2.302 1.00 0.00 H new ATOM 0 HA3 GLY A 84 95.755 -18.124 1.102 1.00 0.00 H new ATOM 1222 N CYS A 85 96.766 -18.244 4.235 1.00 0.00 N ATOM 1223 CA CYS A 85 97.771 -17.770 5.195 1.00 0.00 C ATOM 1224 C CYS A 85 97.509 -16.330 5.631 1.00 0.00 C ATOM 1225 O CYS A 85 97.785 -15.963 6.772 1.00 0.00 O ATOM 1226 CB CYS A 85 99.185 -17.887 4.603 1.00 0.00 C ATOM 1227 SG CYS A 85 99.787 -19.580 4.802 1.00 0.00 S ATOM 0 H CYS A 85 96.209 -19.029 4.571 1.00 0.00 H new ATOM 0 HA CYS A 85 97.696 -18.407 6.077 1.00 0.00 H new ATOM 0 HB2 CYS A 85 99.172 -17.617 3.547 1.00 0.00 H new ATOM 0 HB3 CYS A 85 99.858 -17.190 5.102 1.00 0.00 H new ATOM 0 HG CYS A 85 100.982 -19.678 4.299 1.00 0.00 H new ATOM 1232 N ASN A 86 96.980 -15.528 4.723 1.00 0.00 N ATOM 1233 CA ASN A 86 96.682 -14.131 5.016 1.00 0.00 C ATOM 1234 C ASN A 86 95.263 -14.016 5.551 1.00 0.00 C ATOM 1235 O ASN A 86 94.351 -14.633 5.020 1.00 0.00 O ATOM 1236 CB ASN A 86 96.835 -13.291 3.743 1.00 0.00 C ATOM 1237 CG ASN A 86 96.271 -11.894 3.965 1.00 0.00 C ATOM 1238 OD1 ASN A 86 95.761 -11.275 3.032 1.00 0.00 O ATOM 1239 ND2 ASN A 86 96.324 -11.364 5.156 1.00 0.00 N ATOM 0 H ASN A 86 96.746 -15.818 3.774 1.00 0.00 H new ATOM 0 HA ASN A 86 97.378 -13.761 5.768 1.00 0.00 H new ATOM 0 HB2 ASN A 86 97.887 -13.227 3.465 1.00 0.00 H new ATOM 0 HB3 ASN A 86 96.316 -13.774 2.915 1.00 0.00 H new ATOM 0 HD21 ASN A 86 95.942 -10.432 5.317 1.00 0.00 H new ATOM 0 HD22 ASN A 86 96.748 -11.881 5.926 1.00 0.00 H new ATOM 1246 N THR A 87 95.082 -13.212 6.593 1.00 0.00 N ATOM 1247 CA THR A 87 93.756 -13.017 7.187 1.00 0.00 C ATOM 1248 C THR A 87 93.352 -11.564 7.141 1.00 0.00 C ATOM 1249 O THR A 87 94.194 -10.675 7.100 1.00 0.00 O ATOM 1250 CB THR A 87 93.759 -13.519 8.625 1.00 0.00 C ATOM 1251 OG1 THR A 87 92.474 -14.022 8.956 1.00 0.00 O ATOM 1252 CG2 THR A 87 94.136 -12.405 9.609 1.00 0.00 C ATOM 0 H THR A 87 95.830 -12.685 7.045 1.00 0.00 H new ATOM 0 HA THR A 87 93.029 -13.587 6.608 1.00 0.00 H new ATOM 0 HB THR A 87 94.505 -14.310 8.703 1.00 0.00 H new ATOM 0 HG1 THR A 87 91.925 -14.076 8.146 1.00 0.00 H new ATOM 0 HG21 THR A 87 94.128 -12.799 10.625 1.00 0.00 H new ATOM 0 HG22 THR A 87 95.133 -12.032 9.372 1.00 0.00 H new ATOM 0 HG23 THR A 87 93.416 -11.591 9.530 1.00 0.00 H new ATOM 1260 N CYS A 88 92.041 -11.334 7.112 1.00 0.00 N ATOM 1261 CA CYS A 88 91.530 -9.967 7.020 1.00 0.00 C ATOM 1262 C CYS A 88 90.313 -9.752 7.879 1.00 0.00 C ATOM 1263 O CYS A 88 89.581 -10.686 8.192 1.00 0.00 O ATOM 1264 CB CYS A 88 91.201 -9.644 5.555 1.00 0.00 C ATOM 1265 SG CYS A 88 92.488 -10.333 4.473 1.00 0.00 S ATOM 0 H CYS A 88 91.325 -12.060 7.150 1.00 0.00 H new ATOM 0 HA CYS A 88 92.306 -9.297 7.389 1.00 0.00 H new ATOM 0 HB2 CYS A 88 90.229 -10.060 5.290 1.00 0.00 H new ATOM 0 HB3 CYS A 88 91.135 -8.565 5.416 1.00 0.00 H new ATOM 1270 N VAL A 89 90.116 -8.490 8.259 1.00 0.00 N ATOM 1271 CA VAL A 89 88.989 -8.115 9.098 1.00 0.00 C ATOM 1272 C VAL A 89 88.262 -6.917 8.505 1.00 0.00 C ATOM 1273 O VAL A 89 88.874 -5.969 8.009 1.00 0.00 O ATOM 1274 CB VAL A 89 89.478 -7.805 10.529 1.00 0.00 C ATOM 1275 CG1 VAL A 89 89.966 -6.359 10.640 1.00 0.00 C ATOM 1276 CG2 VAL A 89 88.355 -8.020 11.539 1.00 0.00 C ATOM 0 H VAL A 89 90.724 -7.714 7.997 1.00 0.00 H new ATOM 0 HA VAL A 89 88.288 -8.949 9.143 1.00 0.00 H new ATOM 0 HB VAL A 89 90.303 -8.483 10.745 1.00 0.00 H new ATOM 0 HG11 VAL A 89 90.305 -6.167 11.658 1.00 0.00 H new ATOM 0 HG12 VAL A 89 90.792 -6.199 9.946 1.00 0.00 H new ATOM 0 HG13 VAL A 89 89.150 -5.680 10.395 1.00 0.00 H new ATOM 0 HG21 VAL A 89 88.720 -7.796 12.542 1.00 0.00 H new ATOM 0 HG22 VAL A 89 87.520 -7.361 11.301 1.00 0.00 H new ATOM 0 HG23 VAL A 89 88.022 -9.057 11.497 1.00 0.00 H new ATOM 1286 N CYS A 90 86.941 -6.961 8.574 1.00 0.00 N ATOM 1287 CA CYS A 90 86.112 -5.883 8.065 1.00 0.00 C ATOM 1288 C CYS A 90 86.220 -4.664 8.967 1.00 0.00 C ATOM 1289 O CYS A 90 85.723 -4.662 10.092 1.00 0.00 O ATOM 1290 CB CYS A 90 84.663 -6.350 8.015 1.00 0.00 C ATOM 1291 SG CYS A 90 83.669 -5.159 7.103 1.00 0.00 S ATOM 0 H CYS A 90 86.419 -7.737 8.980 1.00 0.00 H new ATOM 0 HA CYS A 90 86.451 -5.612 7.065 1.00 0.00 H new ATOM 0 HB2 CYS A 90 84.603 -7.328 7.538 1.00 0.00 H new ATOM 0 HB3 CYS A 90 84.273 -6.464 9.026 1.00 0.00 H new ATOM 1296 N ARG A 91 86.872 -3.625 8.459 1.00 0.00 N ATOM 1297 CA ARG A 91 87.046 -2.384 9.212 1.00 0.00 C ATOM 1298 C ARG A 91 86.874 -1.196 8.285 1.00 0.00 C ATOM 1299 O ARG A 91 87.559 -1.096 7.267 1.00 0.00 O ATOM 1300 CB ARG A 91 88.450 -2.351 9.837 1.00 0.00 C ATOM 1301 CG ARG A 91 88.495 -1.326 10.987 1.00 0.00 C ATOM 1302 CD ARG A 91 89.743 -1.551 11.851 1.00 0.00 C ATOM 1303 NE ARG A 91 89.627 -2.798 12.601 1.00 0.00 N ATOM 1304 CZ ARG A 91 90.675 -3.324 13.231 1.00 0.00 C ATOM 1305 NH1 ARG A 91 91.837 -2.732 13.176 1.00 0.00 N ATOM 1306 NH2 ARG A 91 90.541 -4.434 13.906 1.00 0.00 N1+ ATOM 0 H ARG A 91 87.290 -3.615 7.529 1.00 0.00 H new ATOM 0 HA ARG A 91 86.298 -2.336 10.003 1.00 0.00 H new ATOM 0 HB2 ARG A 91 88.713 -3.340 10.211 1.00 0.00 H new ATOM 0 HB3 ARG A 91 89.188 -2.090 9.078 1.00 0.00 H new ATOM 0 HG2 ARG A 91 88.502 -0.314 10.582 1.00 0.00 H new ATOM 0 HG3 ARG A 91 87.598 -1.417 11.600 1.00 0.00 H new ATOM 0 HD2 ARG A 91 90.630 -1.581 11.218 1.00 0.00 H new ATOM 0 HD3 ARG A 91 89.871 -0.716 12.540 1.00 0.00 H new ATOM 0 HE ARG A 91 88.726 -3.275 12.643 1.00 0.00 H new ATOM 0 HH11 ARG A 91 91.943 -1.865 12.650 1.00 0.00 H new ATOM 0 HH12 ARG A 91 92.639 -3.137 13.659 1.00 0.00 H new ATOM 0 HH21 ARG A 91 89.634 -4.898 13.950 1.00 0.00 H new ATOM 0 HH22 ARG A 91 91.344 -4.837 14.389 1.00 0.00 H new ATOM 1320 N ASP A 92 85.932 -0.318 8.622 1.00 0.00 N ATOM 1321 CA ASP A 92 85.653 0.843 7.793 1.00 0.00 C ATOM 1322 C ASP A 92 85.164 0.395 6.423 1.00 0.00 C ATOM 1323 O ASP A 92 85.671 0.831 5.389 1.00 0.00 O ATOM 1324 CB ASP A 92 86.899 1.724 7.651 1.00 0.00 C ATOM 1325 CG ASP A 92 87.206 2.400 8.978 1.00 0.00 C ATOM 1326 OD1 ASP A 92 86.328 2.428 9.824 1.00 0.00 O ATOM 1327 OD2 ASP A 92 88.318 2.876 9.132 1.00 0.00 O1- ATOM 0 H ASP A 92 85.354 -0.391 9.459 1.00 0.00 H new ATOM 0 HA ASP A 92 84.874 1.434 8.275 1.00 0.00 H new ATOM 0 HB2 ASP A 92 87.749 1.119 7.335 1.00 0.00 H new ATOM 0 HB3 ASP A 92 86.738 2.476 6.878 1.00 0.00 H new ATOM 1332 N ARG A 93 84.161 -0.480 6.427 1.00 0.00 N ATOM 1333 CA ARG A 93 83.593 -0.991 5.187 1.00 0.00 C ATOM 1334 C ARG A 93 84.707 -1.521 4.275 1.00 0.00 C ATOM 1335 O ARG A 93 84.522 -1.656 3.068 1.00 0.00 O ATOM 1336 CB ARG A 93 82.815 0.130 4.479 1.00 0.00 C ATOM 1337 CG ARG A 93 81.803 -0.467 3.490 1.00 0.00 C ATOM 1338 CD ARG A 93 81.067 0.662 2.774 1.00 0.00 C ATOM 1339 NE ARG A 93 80.100 0.112 1.829 1.00 0.00 N ATOM 1340 CZ ARG A 93 80.492 -0.406 0.669 1.00 0.00 C ATOM 1341 NH1 ARG A 93 81.758 -0.418 0.355 1.00 0.00 N ATOM 1342 NH2 ARG A 93 79.611 -0.902 -0.156 1.00 0.00 N1+ ATOM 0 H ARG A 93 83.727 -0.848 7.274 1.00 0.00 H new ATOM 0 HA ARG A 93 82.912 -1.811 5.414 1.00 0.00 H new ATOM 0 HB2 ARG A 93 82.296 0.743 5.216 1.00 0.00 H new ATOM 0 HB3 ARG A 93 83.508 0.785 3.950 1.00 0.00 H new ATOM 0 HG2 ARG A 93 82.316 -1.099 2.765 1.00 0.00 H new ATOM 0 HG3 ARG A 93 81.092 -1.101 4.019 1.00 0.00 H new ATOM 0 HD2 ARG A 93 80.557 1.293 3.502 1.00 0.00 H new ATOM 0 HD3 ARG A 93 81.781 1.296 2.248 1.00 0.00 H new ATOM 0 HE ARG A 93 79.107 0.125 2.062 1.00 0.00 H new ATOM 0 HH11 ARG A 93 82.447 -0.030 0.999 1.00 0.00 H new ATOM 0 HH12 ARG A 93 82.059 -0.815 -0.535 1.00 0.00 H new ATOM 0 HH21 ARG A 93 78.621 -0.892 0.089 1.00 0.00 H new ATOM 0 HH22 ARG A 93 79.912 -1.299 -1.046 1.00 0.00 H new ATOM 1356 N LYS A 94 85.869 -1.801 4.859 1.00 0.00 N ATOM 1357 CA LYS A 94 87.006 -2.301 4.081 1.00 0.00 C ATOM 1358 C LYS A 94 87.683 -3.436 4.824 1.00 0.00 C ATOM 1359 O LYS A 94 87.634 -3.510 6.047 1.00 0.00 O ATOM 1360 CB LYS A 94 88.010 -1.173 3.831 1.00 0.00 C ATOM 1361 CG LYS A 94 89.165 -1.694 2.968 1.00 0.00 C ATOM 1362 CD LYS A 94 90.122 -0.547 2.639 1.00 0.00 C ATOM 1363 CE LYS A 94 91.267 -1.070 1.768 1.00 0.00 C ATOM 1364 NZ LYS A 94 90.719 -1.581 0.480 1.00 0.00 N1+ ATOM 0 H LYS A 94 86.050 -1.693 5.857 1.00 0.00 H new ATOM 0 HA LYS A 94 86.641 -2.669 3.122 1.00 0.00 H new ATOM 0 HB2 LYS A 94 87.518 -0.338 3.332 1.00 0.00 H new ATOM 0 HB3 LYS A 94 88.393 -0.796 4.780 1.00 0.00 H new ATOM 0 HG2 LYS A 94 89.698 -2.485 3.496 1.00 0.00 H new ATOM 0 HG3 LYS A 94 88.776 -2.131 2.048 1.00 0.00 H new ATOM 0 HD2 LYS A 94 89.588 0.248 2.118 1.00 0.00 H new ATOM 0 HD3 LYS A 94 90.518 -0.115 3.558 1.00 0.00 H new ATOM 0 HE2 LYS A 94 91.987 -0.274 1.579 1.00 0.00 H new ATOM 0 HE3 LYS A 94 91.801 -1.865 2.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 91.474 -1.602 -0.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 90.347 -2.542 0.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 89.953 -0.956 0.156 1.00 0.00 H new ATOM 1378 N TRP A 95 88.336 -4.321 4.076 1.00 0.00 N ATOM 1379 CA TRP A 95 89.038 -5.452 4.675 1.00 0.00 C ATOM 1380 C TRP A 95 90.483 -5.076 4.991 1.00 0.00 C ATOM 1381 O TRP A 95 91.204 -4.559 4.136 1.00 0.00 O ATOM 1382 CB TRP A 95 89.012 -6.635 3.709 1.00 0.00 C ATOM 1383 CG TRP A 95 87.649 -7.246 3.689 1.00 0.00 C ATOM 1384 CD1 TRP A 95 86.723 -7.058 2.720 1.00 0.00 C ATOM 1385 CD2 TRP A 95 87.049 -8.147 4.663 1.00 0.00 C ATOM 1386 NE1 TRP A 95 85.592 -7.790 3.035 1.00 0.00 N ATOM 1387 CE2 TRP A 95 85.746 -8.476 4.224 1.00 0.00 C ATOM 1388 CE3 TRP A 95 87.501 -8.705 5.876 1.00 0.00 C ATOM 1389 CZ2 TRP A 95 84.927 -9.332 4.955 1.00 0.00 C ATOM 1390 CZ3 TRP A 95 86.675 -9.568 6.611 1.00 0.00 C ATOM 1391 CH2 TRP A 95 85.391 -9.880 6.152 1.00 0.00 C ATOM 0 H TRP A 95 88.394 -4.277 3.059 1.00 0.00 H new ATOM 0 HA TRP A 95 88.539 -5.726 5.604 1.00 0.00 H new ATOM 0 HB2 TRP A 95 89.286 -6.304 2.707 1.00 0.00 H new ATOM 0 HB3 TRP A 95 89.749 -7.379 4.012 1.00 0.00 H new ATOM 0 HD1 TRP A 95 86.847 -6.438 1.844 1.00 0.00 H new ATOM 0 HE1 TRP A 95 84.749 -7.819 2.461 1.00 0.00 H new ATOM 0 HE3 TRP A 95 88.489 -8.467 6.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 83.936 -9.571 4.597 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 87.032 -9.994 7.537 1.00 0.00 H new ATOM 0 HH2 TRP A 95 84.759 -10.544 6.723 1.00 0.00 H new ATOM 1402 N ASN A 96 90.913 -5.371 6.221 1.00 0.00 N ATOM 1403 CA ASN A 96 92.289 -5.090 6.638 1.00 0.00 C ATOM 1404 C ASN A 96 93.076 -6.397 6.681 1.00 0.00 C ATOM 1405 O ASN A 96 93.052 -7.117 7.680 1.00 0.00 O ATOM 1406 CB ASN A 96 92.281 -4.429 8.026 1.00 0.00 C ATOM 1407 CG ASN A 96 93.479 -3.503 8.178 1.00 0.00 C ATOM 1408 OD1 ASN A 96 94.537 -3.921 8.650 1.00 0.00 O ATOM 1409 ND2 ASN A 96 93.375 -2.261 7.792 1.00 0.00 N ATOM 0 H ASN A 96 90.332 -5.801 6.941 1.00 0.00 H new ATOM 0 HA ASN A 96 92.760 -4.411 5.928 1.00 0.00 H new ATOM 0 HB2 ASN A 96 91.358 -3.866 8.162 1.00 0.00 H new ATOM 0 HB3 ASN A 96 92.304 -5.195 8.801 1.00 0.00 H new ATOM 0 HD21 ASN A 96 94.172 -1.631 7.880 1.00 0.00 H new ATOM 0 HD22 ASN A 96 92.496 -1.920 7.402 1.00 0.00 H new ATOM 1416 N CYS A 97 93.765 -6.701 5.591 1.00 0.00 N ATOM 1417 CA CYS A 97 94.532 -7.936 5.508 1.00 0.00 C ATOM 1418 C CYS A 97 95.860 -7.820 6.218 1.00 0.00 C ATOM 1419 O CYS A 97 96.594 -6.845 6.059 1.00 0.00 O ATOM 1420 CB CYS A 97 94.731 -8.325 4.045 1.00 0.00 C ATOM 1421 SG CYS A 97 93.120 -8.775 3.342 1.00 0.00 S ATOM 0 H CYS A 97 93.809 -6.115 4.757 1.00 0.00 H new ATOM 0 HA CYS A 97 93.967 -8.720 6.012 1.00 0.00 H new ATOM 0 HB2 CYS A 97 95.168 -7.496 3.489 1.00 0.00 H new ATOM 0 HB3 CYS A 97 95.425 -9.162 3.967 1.00 0.00 H new ATOM 1426 N THR A 98 96.154 -8.841 7.021 1.00 0.00 N ATOM 1427 CA THR A 98 97.390 -8.885 7.781 1.00 0.00 C ATOM 1428 C THR A 98 98.587 -8.946 6.860 1.00 0.00 C ATOM 1429 O THR A 98 99.520 -8.153 6.970 1.00 0.00 O ATOM 1430 CB THR A 98 97.353 -10.100 8.702 1.00 0.00 C ATOM 1431 OG1 THR A 98 96.299 -9.955 9.640 1.00 0.00 O ATOM 1432 CG2 THR A 98 98.671 -10.218 9.421 1.00 0.00 C ATOM 0 H THR A 98 95.547 -9.649 7.159 1.00 0.00 H new ATOM 0 HA THR A 98 97.484 -7.977 8.376 1.00 0.00 H new ATOM 0 HB THR A 98 97.181 -11.002 8.114 1.00 0.00 H new ATOM 0 HG1 THR A 98 96.460 -10.544 10.407 1.00 0.00 H new ATOM 0 HG21 THR A 98 98.649 -11.085 10.081 1.00 0.00 H new ATOM 0 HG22 THR A 98 99.473 -10.336 8.693 1.00 0.00 H new ATOM 0 HG23 THR A 98 98.846 -9.318 10.011 1.00 0.00 H new ATOM 1440 N ASP A 99 98.541 -9.896 5.965 1.00 0.00 N ATOM 1441 CA ASP A 99 99.606 -10.098 4.995 1.00 0.00 C ATOM 1442 C ASP A 99 100.938 -10.397 5.682 1.00 0.00 C ATOM 1443 O ASP A 99 102.006 -10.062 5.164 1.00 0.00 O ATOM 1444 CB ASP A 99 99.734 -8.861 4.099 1.00 0.00 C ATOM 1445 CG ASP A 99 98.497 -8.740 3.211 1.00 0.00 C ATOM 1446 OD1 ASP A 99 97.757 -9.705 3.123 1.00 0.00 O ATOM 1447 OD2 ASP A 99 98.306 -7.680 2.636 1.00 0.00 O1- ATOM 0 H ASP A 99 97.768 -10.556 5.880 1.00 0.00 H new ATOM 0 HA ASP A 99 99.349 -10.962 4.382 1.00 0.00 H new ATOM 0 HB2 ASP A 99 99.843 -7.966 4.711 1.00 0.00 H new ATOM 0 HB3 ASP A 99 100.630 -8.937 3.483 1.00 0.00 H new ATOM 1452 N HIS A 100 100.866 -11.050 6.841 1.00 0.00 N ATOM 1453 CA HIS A 100 102.074 -11.426 7.585 1.00 0.00 C ATOM 1454 C HIS A 100 102.455 -12.871 7.269 1.00 0.00 C ATOM 1455 O HIS A 100 101.691 -13.606 6.639 1.00 0.00 O ATOM 1456 CB HIS A 100 101.852 -11.286 9.097 1.00 0.00 C ATOM 1457 CG HIS A 100 100.843 -12.309 9.569 1.00 0.00 C ATOM 1458 ND1 HIS A 100 100.743 -12.681 10.899 1.00 0.00 N ATOM 1459 CD2 HIS A 100 99.873 -13.032 8.907 1.00 0.00 C ATOM 1460 CE1 HIS A 100 99.749 -13.582 10.997 1.00 0.00 C ATOM 1461 NE2 HIS A 100 99.186 -13.833 9.814 1.00 0.00 N ATOM 0 H HIS A 100 99.992 -11.330 7.285 1.00 0.00 H new ATOM 0 HA HIS A 100 102.878 -10.756 7.281 1.00 0.00 H new ATOM 0 HB2 HIS A 100 102.795 -11.423 9.626 1.00 0.00 H new ATOM 0 HB3 HIS A 100 101.499 -10.281 9.330 1.00 0.00 H new ATOM 0 HD2 HIS A 100 99.676 -12.984 7.846 1.00 0.00 H new ATOM 0 HE1 HIS A 100 99.443 -14.047 11.923 1.00 0.00 H new ATOM 0 HE2 HIS A 100 98.417 -14.474 9.617 1.00 0.00 H new ATOM 1469 N VAL A 101 103.641 -13.273 7.717 1.00 0.00 N ATOM 1470 CA VAL A 101 104.121 -14.633 7.485 1.00 0.00 C ATOM 1471 C VAL A 101 103.136 -15.651 8.051 1.00 0.00 C ATOM 1472 O VAL A 101 102.513 -15.420 9.088 1.00 0.00 O ATOM 1473 CB VAL A 101 105.485 -14.824 8.151 1.00 0.00 C ATOM 1474 CG1 VAL A 101 105.366 -14.547 9.651 1.00 0.00 C ATOM 1475 CG2 VAL A 101 105.961 -16.262 7.936 1.00 0.00 C ATOM 0 H VAL A 101 104.285 -12.680 8.240 1.00 0.00 H new ATOM 0 HA VAL A 101 104.213 -14.788 6.410 1.00 0.00 H new ATOM 0 HB VAL A 101 106.203 -14.133 7.710 1.00 0.00 H new ATOM 0 HG11 VAL A 101 106.338 -14.683 10.124 1.00 0.00 H new ATOM 0 HG12 VAL A 101 105.027 -13.523 9.806 1.00 0.00 H new ATOM 0 HG13 VAL A 101 104.647 -15.237 10.093 1.00 0.00 H new ATOM 0 HG21 VAL A 101 106.933 -16.398 8.410 1.00 0.00 H new ATOM 0 HG22 VAL A 101 105.242 -16.953 8.376 1.00 0.00 H new ATOM 0 HG23 VAL A 101 106.048 -16.461 6.868 1.00 0.00 H new