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 -150:sc= -5.57! USER MOD Set 1.2: A 32 GLN : amide:sc= 0 K(o=-24,f=-1.3) USER MOD Set 1.3: A 33 ASN : amide:sc= -18.5! K(o=-24!,f=-0.86) USER MOD Single : A 10 MET CE :methyl -157:sc= -0.961 (180deg=-2.44) USER MOD Single : A 12 LYS NZ :NH3+ 160:sc= -0.0321 (180deg=-0.459) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot -7:sc= 0.446 USER MOD Single : A 53 MET CE :methyl 163:sc=-0.00755 (180deg=-0.287) USER MOD Single : A 56 HIS : no HD1:sc= -3.37 X(o=-3.4,f=-3.4!) USER MOD Single : A 58 ASN : amide:sc= -2.79! C(o=-2.8!,f=-2.1!) USER MOD Single : A 70 HIS : no HD1:sc= -4.58! C(o=-4.6!,f=-9.5!) USER MOD Single : A 71 GLN : amide:sc= -0.166 X(o=-0.17,f=-0.45) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot 180:sc= -0.654 USER MOD Single : A 80 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 164:sc= -0.021 (180deg=-0.263) USER MOD Single : A 85 CYS SG : rot 180:sc= 0 USER MOD Single : A 86 ASN : amide:sc= -2.52! C(o=-2.5!,f=-5.8!) USER MOD Single : A 87 THR OG1 : rot -17:sc= 1.11 USER MOD Single : A 94 LYS NZ :NH3+ -163:sc= -0.0492 (180deg=-0.407) USER MOD Single : A 96 ASN : amide:sc= -0.85 K(o=-0.85,f=-0.21) USER MOD Single : A 98 THR OG1 : rot -160:sc= -0.585 USER MOD Single : A 100 HIS : no HE2:sc= -8.34! C(o=-8.3!,f=-6.9!) USER MOD ----------------------------------------------------------------- ATOM 117 N MET A 10 60.388 6.295 4.213 1.00 0.00 N ATOM 118 CA MET A 10 60.846 7.215 5.246 1.00 0.00 C ATOM 119 C MET A 10 61.121 8.583 4.636 1.00 0.00 C ATOM 120 O MET A 10 60.795 9.609 5.234 1.00 0.00 O ATOM 121 CB MET A 10 62.119 6.664 5.893 1.00 0.00 C ATOM 122 CG MET A 10 61.780 5.377 6.652 1.00 0.00 C ATOM 123 SD MET A 10 63.303 4.487 7.054 1.00 0.00 S ATOM 124 CE MET A 10 63.520 3.656 5.456 1.00 0.00 C ATOM 0 HA MET A 10 60.073 7.318 6.007 1.00 0.00 H new ATOM 0 HB2 MET A 10 62.872 6.464 5.131 1.00 0.00 H new ATOM 0 HB3 MET A 10 62.544 7.401 6.574 1.00 0.00 H new ATOM 0 HG2 MET A 10 61.235 5.615 7.565 1.00 0.00 H new ATOM 0 HG3 MET A 10 61.128 4.747 6.046 1.00 0.00 H new ATOM 0 HE1 MET A 10 64.135 2.766 5.589 1.00 0.00 H new ATOM 0 HE2 MET A 10 62.546 3.368 5.060 1.00 0.00 H new ATOM 0 HE3 MET A 10 64.010 4.334 4.757 1.00 0.00 H new ATOM 134 N VAL A 11 61.718 8.601 3.433 1.00 0.00 N ATOM 135 CA VAL A 11 62.021 9.864 2.756 1.00 0.00 C ATOM 136 C VAL A 11 61.497 9.830 1.333 1.00 0.00 C ATOM 137 O VAL A 11 61.972 9.051 0.512 1.00 0.00 O ATOM 138 CB VAL A 11 63.536 10.092 2.731 1.00 0.00 C ATOM 139 CG1 VAL A 11 63.834 11.585 2.561 1.00 0.00 C ATOM 140 CG2 VAL A 11 64.134 9.595 4.042 1.00 0.00 C ATOM 0 H VAL A 11 61.996 7.765 2.918 1.00 0.00 H new ATOM 0 HA VAL A 11 61.539 10.677 3.300 1.00 0.00 H new ATOM 0 HB VAL A 11 63.975 9.547 1.895 1.00 0.00 H new ATOM 0 HG11 VAL A 11 64.913 11.741 2.544 1.00 0.00 H new ATOM 0 HG12 VAL A 11 63.401 11.938 1.625 1.00 0.00 H new ATOM 0 HG13 VAL A 11 63.400 12.140 3.393 1.00 0.00 H new ATOM 0 HG21 VAL A 11 65.212 9.753 4.033 1.00 0.00 H new ATOM 0 HG22 VAL A 11 63.693 10.144 4.874 1.00 0.00 H new ATOM 0 HG23 VAL A 11 63.924 8.532 4.158 1.00 0.00 H new ATOM 150 N LYS A 12 60.530 10.688 1.038 1.00 0.00 N ATOM 151 CA LYS A 12 59.956 10.751 -0.299 1.00 0.00 C ATOM 152 C LYS A 12 60.712 11.762 -1.148 1.00 0.00 C ATOM 153 O LYS A 12 60.644 12.968 -0.906 1.00 0.00 O ATOM 154 CB LYS A 12 58.487 11.167 -0.214 1.00 0.00 C ATOM 155 CG LYS A 12 57.845 11.077 -1.602 1.00 0.00 C ATOM 156 CD LYS A 12 56.360 11.432 -1.501 1.00 0.00 C ATOM 157 CE LYS A 12 55.712 11.328 -2.883 1.00 0.00 C ATOM 158 NZ LYS A 12 55.753 9.912 -3.343 1.00 0.00 N1+ ATOM 0 H LYS A 12 60.128 11.348 1.704 1.00 0.00 H new ATOM 0 HA LYS A 12 60.033 9.765 -0.758 1.00 0.00 H new ATOM 0 HB2 LYS A 12 57.956 10.522 0.486 1.00 0.00 H new ATOM 0 HB3 LYS A 12 58.409 12.185 0.169 1.00 0.00 H new ATOM 0 HG2 LYS A 12 58.346 11.757 -2.291 1.00 0.00 H new ATOM 0 HG3 LYS A 12 57.963 10.071 -2.004 1.00 0.00 H new ATOM 0 HD2 LYS A 12 55.862 10.759 -0.803 1.00 0.00 H new ATOM 0 HD3 LYS A 12 56.243 12.442 -1.109 1.00 0.00 H new ATOM 0 HE2 LYS A 12 54.681 11.678 -2.841 1.00 0.00 H new ATOM 0 HE3 LYS A 12 56.237 11.968 -3.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 55.042 9.768 -4.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 56.698 9.697 -3.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 55.547 9.281 -2.542 1.00 0.00 H new ATOM 400 N LYS A 29 70.765 4.002 -2.646 1.00 0.00 N ATOM 401 CA LYS A 29 71.904 3.954 -1.741 1.00 0.00 C ATOM 402 C LYS A 29 71.899 2.633 -1.002 1.00 0.00 C ATOM 403 O LYS A 29 71.227 2.474 0.018 1.00 0.00 O ATOM 404 CB LYS A 29 71.838 5.086 -0.710 1.00 0.00 C ATOM 405 CG LYS A 29 72.199 6.457 -1.355 1.00 0.00 C ATOM 406 CD LYS A 29 73.416 7.067 -0.648 1.00 0.00 C ATOM 407 CE LYS A 29 73.143 7.228 0.865 1.00 0.00 C ATOM 408 NZ LYS A 29 73.326 8.653 1.237 1.00 0.00 N1+ ATOM 0 HA LYS A 29 72.813 4.065 -2.332 1.00 0.00 H new ATOM 0 HB2 LYS A 29 70.836 5.135 -0.283 1.00 0.00 H new ATOM 0 HB3 LYS A 29 72.524 4.875 0.110 1.00 0.00 H new ATOM 0 HG2 LYS A 29 72.413 6.324 -2.415 1.00 0.00 H new ATOM 0 HG3 LYS A 29 71.349 7.136 -1.284 1.00 0.00 H new ATOM 0 HD2 LYS A 29 74.288 6.431 -0.800 1.00 0.00 H new ATOM 0 HD3 LYS A 29 73.649 8.037 -1.086 1.00 0.00 H new ATOM 0 HE2 LYS A 29 72.130 6.904 1.102 1.00 0.00 H new ATOM 0 HE3 LYS A 29 73.822 6.598 1.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 73.144 8.772 2.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 74.301 8.945 1.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 72.661 9.241 0.695 1.00 0.00 H new ATOM 422 N THR A 30 72.654 1.703 -1.524 1.00 0.00 N ATOM 423 CA THR A 30 72.761 0.383 -0.915 1.00 0.00 C ATOM 424 C THR A 30 74.223 -0.027 -0.829 1.00 0.00 C ATOM 425 O THR A 30 75.052 0.449 -1.602 1.00 0.00 O ATOM 426 CB THR A 30 71.969 -0.625 -1.735 1.00 0.00 C ATOM 427 OG1 THR A 30 72.330 -0.535 -3.103 1.00 0.00 O ATOM 428 CG2 THR A 30 70.480 -0.345 -1.607 1.00 0.00 C ATOM 0 H THR A 30 73.209 1.825 -2.371 1.00 0.00 H new ATOM 0 HA THR A 30 72.349 0.413 0.094 1.00 0.00 H new ATOM 0 HB THR A 30 72.193 -1.624 -1.360 1.00 0.00 H new ATOM 0 HG1 THR A 30 71.564 -0.784 -3.661 1.00 0.00 H new ATOM 0 HG21 THR A 30 69.921 -1.071 -2.197 1.00 0.00 H new ATOM 0 HG22 THR A 30 70.184 -0.423 -0.561 1.00 0.00 H new ATOM 0 HG23 THR A 30 70.266 0.660 -1.971 1.00 0.00 H new ATOM 436 N CYS A 31 74.540 -0.894 0.122 1.00 0.00 N ATOM 437 CA CYS A 31 75.915 -1.325 0.308 1.00 0.00 C ATOM 438 C CYS A 31 76.467 -2.013 -0.943 1.00 0.00 C ATOM 439 O CYS A 31 77.572 -2.562 -0.919 1.00 0.00 O ATOM 440 CB CYS A 31 76.000 -2.253 1.524 1.00 0.00 C ATOM 441 SG CYS A 31 76.082 -1.255 3.034 1.00 0.00 S ATOM 0 H CYS A 31 73.870 -1.308 0.770 1.00 0.00 H new ATOM 0 HA CYS A 31 76.531 -0.443 0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 31 75.131 -2.910 1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 31 76.880 -2.891 1.448 1.00 0.00 H new ATOM 446 N GLN A 32 75.706 -1.990 -2.025 1.00 0.00 N ATOM 447 CA GLN A 32 76.137 -2.618 -3.281 1.00 0.00 C ATOM 448 C GLN A 32 76.558 -1.581 -4.317 1.00 0.00 C ATOM 449 O GLN A 32 77.560 -1.752 -5.013 1.00 0.00 O ATOM 450 CB GLN A 32 75.010 -3.468 -3.854 1.00 0.00 C ATOM 451 CG GLN A 32 73.724 -2.651 -3.818 1.00 0.00 C ATOM 452 CD GLN A 32 72.552 -3.464 -4.345 1.00 0.00 C ATOM 453 OE1 GLN A 32 72.412 -4.640 -4.012 1.00 0.00 O ATOM 454 NE2 GLN A 32 71.682 -2.894 -5.133 1.00 0.00 N ATOM 0 H GLN A 32 74.788 -1.547 -2.068 1.00 0.00 H new ATOM 0 HA GLN A 32 77.000 -3.244 -3.053 1.00 0.00 H new ATOM 0 HB2 GLN A 32 75.242 -3.765 -4.877 1.00 0.00 H new ATOM 0 HB3 GLN A 32 74.894 -4.384 -3.274 1.00 0.00 H new ATOM 0 HG2 GLN A 32 73.520 -2.331 -2.796 1.00 0.00 H new ATOM 0 HG3 GLN A 32 73.845 -1.748 -4.417 1.00 0.00 H new ATOM 0 HE21 GLN A 32 71.803 -1.919 -5.406 1.00 0.00 H new ATOM 0 HE22 GLN A 32 70.881 -3.424 -5.476 1.00 0.00 H new ATOM 463 N ASN A 33 75.770 -0.510 -4.426 1.00 0.00 N ATOM 464 CA ASN A 33 76.031 0.554 -5.394 1.00 0.00 C ATOM 465 C ASN A 33 76.522 1.824 -4.706 1.00 0.00 C ATOM 466 O ASN A 33 76.909 2.785 -5.369 1.00 0.00 O ATOM 467 CB ASN A 33 74.751 0.860 -6.168 1.00 0.00 C ATOM 468 CG ASN A 33 73.605 1.077 -5.200 1.00 0.00 C ATOM 469 OD1 ASN A 33 72.462 1.262 -5.614 1.00 0.00 O ATOM 470 ND2 ASN A 33 73.850 1.066 -3.929 1.00 0.00 N ATOM 0 H ASN A 33 74.941 -0.357 -3.852 1.00 0.00 H new ATOM 0 HA ASN A 33 76.811 0.212 -6.074 1.00 0.00 H new ATOM 0 HB2 ASN A 33 74.891 1.748 -6.784 1.00 0.00 H new ATOM 0 HB3 ASN A 33 74.518 0.037 -6.843 1.00 0.00 H new ATOM 0 HD21 ASN A 33 73.092 1.211 -3.262 1.00 0.00 H new ATOM 0 HD22 ASN A 33 74.801 0.912 -3.594 1.00 0.00 H new ATOM 477 N TYR A 34 76.514 1.838 -3.378 1.00 0.00 N ATOM 478 CA TYR A 34 76.968 3.009 -2.640 1.00 0.00 C ATOM 479 C TYR A 34 78.271 3.555 -3.242 1.00 0.00 C ATOM 480 O TYR A 34 78.352 4.726 -3.613 1.00 0.00 O ATOM 481 CB TYR A 34 77.211 2.617 -1.188 1.00 0.00 C ATOM 482 CG TYR A 34 77.572 3.847 -0.409 1.00 0.00 C ATOM 483 CD1 TYR A 34 76.562 4.720 0.010 1.00 0.00 C ATOM 484 CD2 TYR A 34 78.906 4.119 -0.101 1.00 0.00 C ATOM 485 CE1 TYR A 34 76.888 5.869 0.734 1.00 0.00 C ATOM 486 CE2 TYR A 34 79.234 5.269 0.620 1.00 0.00 C ATOM 487 CZ TYR A 34 78.223 6.144 1.041 1.00 0.00 C ATOM 488 OH TYR A 34 78.546 7.278 1.755 1.00 0.00 O ATOM 0 H TYR A 34 76.202 1.061 -2.796 1.00 0.00 H new ATOM 0 HA TYR A 34 76.204 3.784 -2.700 1.00 0.00 H new ATOM 0 HB2 TYR A 34 76.319 2.153 -0.768 1.00 0.00 H new ATOM 0 HB3 TYR A 34 78.013 1.881 -1.125 1.00 0.00 H new ATOM 0 HD1 TYR A 34 75.530 4.505 -0.226 1.00 0.00 H new ATOM 0 HD2 TYR A 34 79.684 3.441 -0.420 1.00 0.00 H new ATOM 0 HE1 TYR A 34 76.109 6.544 1.056 1.00 0.00 H new ATOM 0 HE2 TYR A 34 80.266 5.484 0.853 1.00 0.00 H new ATOM 0 HH TYR A 34 79.517 7.318 1.884 1.00 0.00 H new ATOM 498 N ASP A 35 79.282 2.687 -3.352 1.00 0.00 N ATOM 499 CA ASP A 35 80.576 3.074 -3.927 1.00 0.00 C ATOM 500 C ASP A 35 80.715 2.559 -5.362 1.00 0.00 C ATOM 501 O ASP A 35 81.704 2.845 -6.040 1.00 0.00 O ATOM 502 CB ASP A 35 81.720 2.478 -3.095 1.00 0.00 C ATOM 503 CG ASP A 35 81.892 3.273 -1.800 1.00 0.00 C ATOM 504 OD1 ASP A 35 81.375 4.377 -1.728 1.00 0.00 O ATOM 505 OD2 ASP A 35 82.544 2.769 -0.902 1.00 0.00 O1- ATOM 0 H ASP A 35 79.230 1.714 -3.051 1.00 0.00 H new ATOM 0 HA ASP A 35 80.626 4.163 -3.923 1.00 0.00 H new ATOM 0 HB2 ASP A 35 81.508 1.434 -2.865 1.00 0.00 H new ATOM 0 HB3 ASP A 35 82.646 2.497 -3.669 1.00 0.00 H new ATOM 510 N LEU A 36 79.728 1.786 -5.807 1.00 0.00 N ATOM 511 CA LEU A 36 79.754 1.215 -7.163 1.00 0.00 C ATOM 512 C LEU A 36 78.635 1.787 -8.017 1.00 0.00 C ATOM 513 O LEU A 36 77.753 2.486 -7.523 1.00 0.00 O ATOM 514 CB LEU A 36 79.642 -0.316 -7.106 1.00 0.00 C ATOM 515 CG LEU A 36 80.713 -0.877 -6.170 1.00 0.00 C ATOM 516 CD1 LEU A 36 80.552 -2.399 -6.077 1.00 0.00 C ATOM 517 CD2 LEU A 36 82.114 -0.534 -6.707 1.00 0.00 C ATOM 0 H LEU A 36 78.904 1.538 -5.259 1.00 0.00 H new ATOM 0 HA LEU A 36 80.707 1.482 -7.620 1.00 0.00 H new ATOM 0 HB2 LEU A 36 78.651 -0.605 -6.755 1.00 0.00 H new ATOM 0 HB3 LEU A 36 79.762 -0.736 -8.105 1.00 0.00 H new ATOM 0 HG LEU A 36 80.598 -0.434 -5.181 1.00 0.00 H new ATOM 0 HD11 LEU A 36 81.313 -2.805 -5.411 1.00 0.00 H new ATOM 0 HD12 LEU A 36 79.563 -2.637 -5.686 1.00 0.00 H new ATOM 0 HD13 LEU A 36 80.666 -2.838 -7.068 1.00 0.00 H new ATOM 0 HD21 LEU A 36 82.870 -0.938 -6.034 1.00 0.00 H new ATOM 0 HD22 LEU A 36 82.241 -0.970 -7.698 1.00 0.00 H new ATOM 0 HD23 LEU A 36 82.225 0.549 -6.770 1.00 0.00 H new ATOM 650 N CYS A 47 61.163 6.158 -2.517 1.00 0.00 N ATOM 651 CA CYS A 47 61.154 6.257 -1.051 1.00 0.00 C ATOM 652 C CYS A 47 62.370 5.545 -0.492 1.00 0.00 C ATOM 653 O CYS A 47 62.390 4.319 -0.385 1.00 0.00 O ATOM 654 CB CYS A 47 59.859 5.634 -0.486 1.00 0.00 C ATOM 655 SG CYS A 47 59.077 4.592 -1.745 1.00 0.00 S ATOM 0 HA CYS A 47 61.188 7.306 -0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 47 60.087 5.041 0.400 1.00 0.00 H new ATOM 0 HB3 CYS A 47 59.172 6.421 -0.175 1.00 0.00 H new ATOM 0 HG CYS A 47 59.712 4.722 -2.872 1.00 0.00 H new ATOM 660 N LEU A 48 63.395 6.320 -0.152 1.00 0.00 N ATOM 661 CA LEU A 48 64.637 5.764 0.378 1.00 0.00 C ATOM 662 C LEU A 48 64.888 6.301 1.776 1.00 0.00 C ATOM 663 O LEU A 48 64.042 6.981 2.351 1.00 0.00 O ATOM 664 CB LEU A 48 65.812 6.146 -0.535 1.00 0.00 C ATOM 665 CG LEU A 48 65.355 6.153 -1.995 1.00 0.00 C ATOM 666 CD1 LEU A 48 66.488 6.696 -2.863 1.00 0.00 C ATOM 667 CD2 LEU A 48 65.027 4.724 -2.443 1.00 0.00 C ATOM 0 H LEU A 48 63.391 7.337 -0.234 1.00 0.00 H new ATOM 0 HA LEU A 48 64.549 4.678 0.418 1.00 0.00 H new ATOM 0 HB2 LEU A 48 66.194 7.129 -0.259 1.00 0.00 H new ATOM 0 HB3 LEU A 48 66.631 5.438 -0.404 1.00 0.00 H new ATOM 0 HG LEU A 48 64.467 6.777 -2.096 1.00 0.00 H new ATOM 0 HD11 LEU A 48 66.174 6.706 -3.907 1.00 0.00 H new ATOM 0 HD12 LEU A 48 66.733 7.710 -2.548 1.00 0.00 H new ATOM 0 HD13 LEU A 48 67.366 6.060 -2.754 1.00 0.00 H new ATOM 0 HD21 LEU A 48 64.702 4.734 -3.483 1.00 0.00 H new ATOM 0 HD22 LEU A 48 65.915 4.100 -2.346 1.00 0.00 H new ATOM 0 HD23 LEU A 48 64.230 4.321 -1.818 1.00 0.00 H new ATOM 679 N CYS A 49 66.057 5.986 2.319 1.00 0.00 N ATOM 680 CA CYS A 49 66.416 6.436 3.657 1.00 0.00 C ATOM 681 C CYS A 49 67.100 7.808 3.593 1.00 0.00 C ATOM 682 O CYS A 49 67.340 8.332 2.504 1.00 0.00 O ATOM 683 CB CYS A 49 67.326 5.376 4.312 1.00 0.00 C ATOM 684 SG CYS A 49 66.573 4.801 5.858 1.00 0.00 S ATOM 0 H CYS A 49 66.770 5.423 1.855 1.00 0.00 H new ATOM 0 HA CYS A 49 65.519 6.552 4.266 1.00 0.00 H new ATOM 0 HB2 CYS A 49 67.471 4.537 3.632 1.00 0.00 H new ATOM 0 HB3 CYS A 49 68.310 5.800 4.511 1.00 0.00 H new ATOM 689 N PRO A 50 67.397 8.407 4.724 1.00 0.00 N ATOM 690 CA PRO A 50 68.035 9.746 4.761 1.00 0.00 C ATOM 691 C PRO A 50 69.555 9.691 4.546 1.00 0.00 C ATOM 692 O PRO A 50 70.158 8.619 4.609 1.00 0.00 O ATOM 693 CB PRO A 50 67.675 10.268 6.162 1.00 0.00 C ATOM 694 CG PRO A 50 67.473 9.052 7.023 1.00 0.00 C ATOM 695 CD PRO A 50 67.167 7.876 6.085 1.00 0.00 C ATOM 0 HA PRO A 50 67.684 10.392 3.956 1.00 0.00 H new ATOM 0 HB2 PRO A 50 68.471 10.898 6.559 1.00 0.00 H new ATOM 0 HB3 PRO A 50 66.772 10.877 6.130 1.00 0.00 H new ATOM 0 HG2 PRO A 50 68.364 8.849 7.616 1.00 0.00 H new ATOM 0 HG3 PRO A 50 66.653 9.209 7.723 1.00 0.00 H new ATOM 0 HD2 PRO A 50 67.816 7.025 6.292 1.00 0.00 H new ATOM 0 HD3 PRO A 50 66.140 7.530 6.206 1.00 0.00 H new ATOM 703 N PRO A 51 70.181 10.825 4.306 1.00 0.00 N ATOM 704 CA PRO A 51 71.661 10.891 4.098 1.00 0.00 C ATOM 705 C PRO A 51 72.440 10.253 5.250 1.00 0.00 C ATOM 706 O PRO A 51 72.011 10.293 6.402 1.00 0.00 O ATOM 707 CB PRO A 51 71.960 12.400 4.011 1.00 0.00 C ATOM 708 CG PRO A 51 70.665 13.047 3.633 1.00 0.00 C ATOM 709 CD PRO A 51 69.553 12.161 4.196 1.00 0.00 C ATOM 0 HA PRO A 51 71.966 10.339 3.209 1.00 0.00 H new ATOM 0 HB2 PRO A 51 72.326 12.782 4.964 1.00 0.00 H new ATOM 0 HB3 PRO A 51 72.731 12.604 3.269 1.00 0.00 H new ATOM 0 HG2 PRO A 51 70.602 14.055 4.042 1.00 0.00 H new ATOM 0 HG3 PRO A 51 70.578 13.137 2.550 1.00 0.00 H new ATOM 0 HD2 PRO A 51 69.208 12.521 5.165 1.00 0.00 H new ATOM 0 HD3 PRO A 51 68.686 12.141 3.536 1.00 0.00 H new ATOM 717 N GLY A 52 73.587 9.664 4.922 1.00 0.00 N ATOM 718 CA GLY A 52 74.430 9.016 5.927 1.00 0.00 C ATOM 719 C GLY A 52 74.009 7.566 6.135 1.00 0.00 C ATOM 720 O GLY A 52 74.760 6.756 6.676 1.00 0.00 O ATOM 0 H GLY A 52 73.955 9.621 3.972 1.00 0.00 H new ATOM 0 HA2 GLY A 52 75.473 9.055 5.613 1.00 0.00 H new ATOM 0 HA3 GLY A 52 74.361 9.558 6.870 1.00 0.00 H new ATOM 724 N MET A 53 72.796 7.251 5.699 1.00 0.00 N ATOM 725 CA MET A 53 72.254 5.890 5.832 1.00 0.00 C ATOM 726 C MET A 53 72.131 5.238 4.461 1.00 0.00 C ATOM 727 O MET A 53 71.896 5.906 3.454 1.00 0.00 O ATOM 728 CB MET A 53 70.881 5.935 6.545 1.00 0.00 C ATOM 729 CG MET A 53 70.917 5.127 7.842 1.00 0.00 C ATOM 730 SD MET A 53 72.167 5.817 8.943 1.00 0.00 S ATOM 731 CE MET A 53 71.795 4.740 10.340 1.00 0.00 C ATOM 0 H MET A 53 72.164 7.913 5.250 1.00 0.00 H new ATOM 0 HA MET A 53 72.936 5.291 6.435 1.00 0.00 H new ATOM 0 HB2 MET A 53 70.613 6.969 6.762 1.00 0.00 H new ATOM 0 HB3 MET A 53 70.110 5.538 5.885 1.00 0.00 H new ATOM 0 HG2 MET A 53 69.940 5.149 8.324 1.00 0.00 H new ATOM 0 HG3 MET A 53 71.143 4.083 7.627 1.00 0.00 H new ATOM 0 HE1 MET A 53 72.625 4.760 11.046 1.00 0.00 H new ATOM 0 HE2 MET A 53 70.888 5.087 10.836 1.00 0.00 H new ATOM 0 HE3 MET A 53 71.646 3.721 9.984 1.00 0.00 H new ATOM 741 N VAL A 54 72.296 3.912 4.441 1.00 0.00 N ATOM 742 CA VAL A 54 72.206 3.141 3.196 1.00 0.00 C ATOM 743 C VAL A 54 71.273 1.959 3.395 1.00 0.00 C ATOM 744 O VAL A 54 71.286 1.313 4.443 1.00 0.00 O ATOM 745 CB VAL A 54 73.592 2.634 2.791 1.00 0.00 C ATOM 746 CG1 VAL A 54 74.522 3.821 2.601 1.00 0.00 C ATOM 747 CG2 VAL A 54 74.156 1.726 3.884 1.00 0.00 C ATOM 0 H VAL A 54 72.492 3.351 5.270 1.00 0.00 H new ATOM 0 HA VAL A 54 71.817 3.785 2.407 1.00 0.00 H new ATOM 0 HB VAL A 54 73.510 2.070 1.862 1.00 0.00 H new ATOM 0 HG11 VAL A 54 75.511 3.466 2.312 1.00 0.00 H new ATOM 0 HG12 VAL A 54 74.128 4.471 1.820 1.00 0.00 H new ATOM 0 HG13 VAL A 54 74.595 4.379 3.534 1.00 0.00 H new ATOM 0 HG21 VAL A 54 75.143 1.370 3.588 1.00 0.00 H new ATOM 0 HG22 VAL A 54 74.237 2.286 4.816 1.00 0.00 H new ATOM 0 HG23 VAL A 54 73.491 0.875 4.029 1.00 0.00 H new ATOM 757 N ARG A 55 70.467 1.675 2.384 1.00 0.00 N ATOM 758 CA ARG A 55 69.535 0.567 2.464 1.00 0.00 C ATOM 759 C ARG A 55 70.274 -0.763 2.368 1.00 0.00 C ATOM 760 O ARG A 55 70.984 -1.029 1.404 1.00 0.00 O ATOM 761 CB ARG A 55 68.512 0.672 1.324 1.00 0.00 C ATOM 762 CG ARG A 55 67.506 1.781 1.621 1.00 0.00 C ATOM 763 CD ARG A 55 66.607 1.991 0.400 1.00 0.00 C ATOM 764 NE ARG A 55 65.900 0.755 0.061 1.00 0.00 N ATOM 765 CZ ARG A 55 65.550 0.477 -1.197 1.00 0.00 C ATOM 766 NH1 ARG A 55 65.815 1.323 -2.155 1.00 0.00 N ATOM 767 NH2 ARG A 55 64.936 -0.641 -1.469 1.00 0.00 N1+ ATOM 0 H ARG A 55 70.441 2.193 1.506 1.00 0.00 H new ATOM 0 HA ARG A 55 69.021 0.612 3.424 1.00 0.00 H new ATOM 0 HB2 ARG A 55 69.024 0.877 0.384 1.00 0.00 H new ATOM 0 HB3 ARG A 55 67.992 -0.278 1.203 1.00 0.00 H new ATOM 0 HG2 ARG A 55 66.903 1.517 2.490 1.00 0.00 H new ATOM 0 HG3 ARG A 55 68.029 2.706 1.865 1.00 0.00 H new ATOM 0 HD2 ARG A 55 65.887 2.784 0.604 1.00 0.00 H new ATOM 0 HD3 ARG A 55 67.208 2.317 -0.449 1.00 0.00 H new ATOM 0 HE ARG A 55 65.670 0.092 0.801 1.00 0.00 H new ATOM 0 HH11 ARG A 55 66.291 2.200 -1.944 1.00 0.00 H new ATOM 0 HH12 ARG A 55 65.546 1.107 -3.115 1.00 0.00 H new ATOM 0 HH21 ARG A 55 64.724 -1.301 -0.721 1.00 0.00 H new ATOM 0 HH22 ARG A 55 64.668 -0.855 -2.430 1.00 0.00 H new ATOM 781 N HIS A 56 70.097 -1.597 3.385 1.00 0.00 N ATOM 782 CA HIS A 56 70.731 -2.910 3.434 1.00 0.00 C ATOM 783 C HIS A 56 69.682 -3.958 3.803 1.00 0.00 C ATOM 784 O HIS A 56 69.103 -3.915 4.889 1.00 0.00 O ATOM 785 CB HIS A 56 71.892 -2.892 4.457 1.00 0.00 C ATOM 786 CG HIS A 56 72.037 -4.240 5.116 1.00 0.00 C ATOM 787 ND1 HIS A 56 72.378 -5.374 4.404 1.00 0.00 N ATOM 788 CD2 HIS A 56 71.832 -4.653 6.410 1.00 0.00 C ATOM 789 CE1 HIS A 56 72.361 -6.406 5.263 1.00 0.00 C ATOM 790 NE2 HIS A 56 72.035 -6.023 6.497 1.00 0.00 N ATOM 0 H HIS A 56 69.514 -1.385 4.195 1.00 0.00 H new ATOM 0 HA HIS A 56 71.147 -3.163 2.459 1.00 0.00 H new ATOM 0 HB2 HIS A 56 72.822 -2.624 3.956 1.00 0.00 H new ATOM 0 HB3 HIS A 56 71.706 -2.129 5.213 1.00 0.00 H new ATOM 0 HD2 HIS A 56 71.555 -4.010 7.233 1.00 0.00 H new ATOM 0 HE1 HIS A 56 72.585 -7.426 4.986 1.00 0.00 H new ATOM 0 HE2 HIS A 56 71.952 -6.610 7.327 1.00 0.00 H new ATOM 798 N GLU A 57 69.452 -4.901 2.898 1.00 0.00 N ATOM 799 CA GLU A 57 68.479 -5.951 3.151 1.00 0.00 C ATOM 800 C GLU A 57 67.160 -5.345 3.592 1.00 0.00 C ATOM 801 O GLU A 57 66.457 -5.920 4.419 1.00 0.00 O ATOM 802 CB GLU A 57 68.989 -6.899 4.241 1.00 0.00 C ATOM 803 CG GLU A 57 70.104 -7.789 3.689 1.00 0.00 C ATOM 804 CD GLU A 57 69.544 -8.734 2.633 1.00 0.00 C ATOM 805 OE1 GLU A 57 68.541 -9.371 2.912 1.00 0.00 O ATOM 806 OE2 GLU A 57 70.128 -8.812 1.565 1.00 0.00 O1- ATOM 0 H GLU A 57 69.920 -4.959 1.994 1.00 0.00 H new ATOM 0 HA GLU A 57 68.331 -6.512 2.228 1.00 0.00 H new ATOM 0 HB2 GLU A 57 69.360 -6.323 5.089 1.00 0.00 H new ATOM 0 HB3 GLU A 57 68.169 -7.516 4.609 1.00 0.00 H new ATOM 0 HG2 GLU A 57 70.891 -7.172 3.256 1.00 0.00 H new ATOM 0 HG3 GLU A 57 70.557 -8.362 4.498 1.00 0.00 H new ATOM 813 N ASN A 58 66.836 -4.184 3.030 1.00 0.00 N ATOM 814 CA ASN A 58 65.595 -3.487 3.356 1.00 0.00 C ATOM 815 C ASN A 58 65.718 -2.745 4.679 1.00 0.00 C ATOM 816 O ASN A 58 64.714 -2.304 5.237 1.00 0.00 O ATOM 817 CB ASN A 58 64.424 -4.483 3.434 1.00 0.00 C ATOM 818 CG ASN A 58 64.587 -5.555 2.360 1.00 0.00 C ATOM 819 OD1 ASN A 58 64.543 -5.251 1.169 1.00 0.00 O ATOM 820 ND2 ASN A 58 64.783 -6.796 2.714 1.00 0.00 N ATOM 0 H ASN A 58 67.418 -3.704 2.344 1.00 0.00 H new ATOM 0 HA ASN A 58 65.402 -2.763 2.564 1.00 0.00 H new ATOM 0 HB2 ASN A 58 64.392 -4.945 4.421 1.00 0.00 H new ATOM 0 HB3 ASN A 58 63.478 -3.959 3.297 1.00 0.00 H new ATOM 0 HD21 ASN A 58 64.900 -7.517 2.002 1.00 0.00 H new ATOM 0 HD22 ASN A 58 64.819 -7.045 3.703 1.00 0.00 H new ATOM 827 N ARG A 59 66.945 -2.632 5.204 1.00 0.00 N ATOM 828 CA ARG A 59 67.175 -1.967 6.490 1.00 0.00 C ATOM 829 C ARG A 59 68.165 -0.828 6.301 1.00 0.00 C ATOM 830 O ARG A 59 69.048 -0.903 5.456 1.00 0.00 O ATOM 831 CB ARG A 59 67.776 -2.975 7.480 1.00 0.00 C ATOM 832 CG ARG A 59 66.941 -4.270 7.521 1.00 0.00 C ATOM 833 CD ARG A 59 67.827 -5.452 7.942 1.00 0.00 C ATOM 834 NE ARG A 59 66.992 -6.614 8.222 1.00 0.00 N ATOM 835 CZ ARG A 59 67.528 -7.802 8.456 1.00 0.00 C ATOM 836 NH1 ARG A 59 68.823 -7.946 8.431 1.00 0.00 N ATOM 837 NH2 ARG A 59 66.759 -8.826 8.709 1.00 0.00 N1+ ATOM 0 H ARG A 59 67.790 -2.991 4.759 1.00 0.00 H new ATOM 0 HA ARG A 59 66.229 -1.581 6.871 1.00 0.00 H new ATOM 0 HB2 ARG A 59 68.801 -3.207 7.191 1.00 0.00 H new ATOM 0 HB3 ARG A 59 67.818 -2.533 8.475 1.00 0.00 H new ATOM 0 HG2 ARG A 59 66.114 -4.157 8.222 1.00 0.00 H new ATOM 0 HG3 ARG A 59 66.505 -4.463 6.541 1.00 0.00 H new ATOM 0 HD2 ARG A 59 68.539 -5.686 7.151 1.00 0.00 H new ATOM 0 HD3 ARG A 59 68.408 -5.188 8.826 1.00 0.00 H new ATOM 0 HE ARG A 59 65.977 -6.510 8.238 1.00 0.00 H new ATOM 0 HH11 ARG A 59 69.422 -7.145 8.231 1.00 0.00 H new ATOM 0 HH12 ARG A 59 69.238 -8.860 8.611 1.00 0.00 H new ATOM 0 HH21 ARG A 59 65.746 -8.711 8.726 1.00 0.00 H new ATOM 0 HH22 ARG A 59 67.171 -9.741 8.889 1.00 0.00 H new ATOM 851 N CYS A 60 68.028 0.223 7.099 1.00 0.00 N ATOM 852 CA CYS A 60 68.937 1.360 6.998 1.00 0.00 C ATOM 853 C CYS A 60 70.035 1.259 8.032 1.00 0.00 C ATOM 854 O CYS A 60 69.778 1.055 9.217 1.00 0.00 O ATOM 855 CB CYS A 60 68.173 2.657 7.205 1.00 0.00 C ATOM 856 SG CYS A 60 66.948 2.824 5.894 1.00 0.00 S ATOM 0 H CYS A 60 67.307 0.313 7.815 1.00 0.00 H new ATOM 0 HA CYS A 60 69.383 1.352 6.004 1.00 0.00 H new ATOM 0 HB2 CYS A 60 67.685 2.656 8.180 1.00 0.00 H new ATOM 0 HB3 CYS A 60 68.858 3.505 7.192 1.00 0.00 H new ATOM 861 N VAL A 61 71.263 1.414 7.568 1.00 0.00 N ATOM 862 CA VAL A 61 72.422 1.355 8.448 1.00 0.00 C ATOM 863 C VAL A 61 73.427 2.447 8.106 1.00 0.00 C ATOM 864 O VAL A 61 73.502 2.914 6.973 1.00 0.00 O ATOM 865 CB VAL A 61 73.101 -0.012 8.331 1.00 0.00 C ATOM 866 CG1 VAL A 61 72.037 -1.114 8.412 1.00 0.00 C ATOM 867 CG2 VAL A 61 73.824 -0.108 6.978 1.00 0.00 C ATOM 0 H VAL A 61 71.485 1.582 6.587 1.00 0.00 H new ATOM 0 HA VAL A 61 72.075 1.508 9.470 1.00 0.00 H new ATOM 0 HB VAL A 61 73.820 -0.133 9.141 1.00 0.00 H new ATOM 0 HG11 VAL A 61 72.516 -2.089 8.329 1.00 0.00 H new ATOM 0 HG12 VAL A 61 71.515 -1.046 9.366 1.00 0.00 H new ATOM 0 HG13 VAL A 61 71.323 -0.990 7.598 1.00 0.00 H new ATOM 0 HG21 VAL A 61 74.308 -1.081 6.892 1.00 0.00 H new ATOM 0 HG22 VAL A 61 73.102 0.010 6.170 1.00 0.00 H new ATOM 0 HG23 VAL A 61 74.575 0.679 6.910 1.00 0.00 H new ATOM 877 N ALA A 62 74.211 2.822 9.094 1.00 0.00 N ATOM 878 CA ALA A 62 75.243 3.833 8.910 1.00 0.00 C ATOM 879 C ALA A 62 76.386 3.272 8.083 1.00 0.00 C ATOM 880 O ALA A 62 76.616 2.065 8.048 1.00 0.00 O ATOM 881 CB ALA A 62 75.767 4.296 10.259 1.00 0.00 C ATOM 0 H ALA A 62 74.157 2.443 10.039 1.00 0.00 H new ATOM 0 HA ALA A 62 74.807 4.683 8.384 1.00 0.00 H new ATOM 0 HB1 ALA A 62 76.538 5.052 10.110 1.00 0.00 H new ATOM 0 HB2 ALA A 62 74.949 4.722 10.840 1.00 0.00 H new ATOM 0 HB3 ALA A 62 76.190 3.447 10.796 1.00 0.00 H new ATOM 887 N LEU A 63 77.080 4.168 7.393 1.00 0.00 N ATOM 888 CA LEU A 63 78.178 3.759 6.530 1.00 0.00 C ATOM 889 C LEU A 63 79.133 2.834 7.270 1.00 0.00 C ATOM 890 O LEU A 63 79.401 1.722 6.817 1.00 0.00 O ATOM 891 CB LEU A 63 78.945 5.007 6.025 1.00 0.00 C ATOM 892 CG LEU A 63 78.461 5.421 4.627 1.00 0.00 C ATOM 893 CD1 LEU A 63 78.983 4.420 3.568 1.00 0.00 C ATOM 894 CD2 LEU A 63 76.927 5.489 4.609 1.00 0.00 C ATOM 0 H LEU A 63 76.904 5.172 7.414 1.00 0.00 H new ATOM 0 HA LEU A 63 77.762 3.219 5.679 1.00 0.00 H new ATOM 0 HB2 LEU A 63 78.803 5.833 6.722 1.00 0.00 H new ATOM 0 HB3 LEU A 63 80.014 4.795 5.996 1.00 0.00 H new ATOM 0 HG LEU A 63 78.854 6.408 4.384 1.00 0.00 H new ATOM 0 HD11 LEU A 63 78.635 4.721 2.580 1.00 0.00 H new ATOM 0 HD12 LEU A 63 80.073 4.411 3.582 1.00 0.00 H new ATOM 0 HD13 LEU A 63 78.609 3.422 3.796 1.00 0.00 H new ATOM 0 HD21 LEU A 63 76.587 5.783 3.616 1.00 0.00 H new ATOM 0 HD22 LEU A 63 76.516 4.510 4.858 1.00 0.00 H new ATOM 0 HD23 LEU A 63 76.587 6.222 5.340 1.00 0.00 H new ATOM 906 N GLU A 64 79.644 3.291 8.398 1.00 0.00 N ATOM 907 CA GLU A 64 80.570 2.486 9.172 1.00 0.00 C ATOM 908 C GLU A 64 79.932 1.161 9.553 1.00 0.00 C ATOM 909 O GLU A 64 80.633 0.222 9.922 1.00 0.00 O ATOM 910 CB GLU A 64 80.982 3.248 10.433 1.00 0.00 C ATOM 911 CG GLU A 64 79.762 3.972 11.004 1.00 0.00 C ATOM 912 CD GLU A 64 80.059 4.460 12.416 1.00 0.00 C ATOM 913 OE1 GLU A 64 81.160 4.934 12.636 1.00 0.00 O ATOM 914 OE2 GLU A 64 79.182 4.347 13.256 1.00 0.00 O1- ATOM 0 H GLU A 64 79.436 4.207 8.796 1.00 0.00 H new ATOM 0 HA GLU A 64 81.453 2.284 8.566 1.00 0.00 H new ATOM 0 HB2 GLU A 64 81.390 2.558 11.172 1.00 0.00 H new ATOM 0 HB3 GLU A 64 81.769 3.965 10.198 1.00 0.00 H new ATOM 0 HG2 GLU A 64 79.499 4.816 10.367 1.00 0.00 H new ATOM 0 HG3 GLU A 64 78.903 3.301 11.015 1.00 0.00 H new ATOM 921 N ARG A 65 78.601 1.074 9.467 1.00 0.00 N ATOM 922 CA ARG A 65 77.900 -0.157 9.813 1.00 0.00 C ATOM 923 C ARG A 65 77.555 -0.932 8.555 1.00 0.00 C ATOM 924 O ARG A 65 77.008 -2.032 8.628 1.00 0.00 O ATOM 925 CB ARG A 65 76.621 0.195 10.560 1.00 0.00 C ATOM 926 CG ARG A 65 76.968 0.741 11.942 1.00 0.00 C ATOM 927 CD ARG A 65 75.692 1.231 12.607 1.00 0.00 C ATOM 928 NE ARG A 65 75.982 1.738 13.945 1.00 0.00 N ATOM 929 CZ ARG A 65 76.075 0.916 14.986 1.00 0.00 C ATOM 930 NH1 ARG A 65 75.887 -0.365 14.821 1.00 0.00 N ATOM 931 NH2 ARG A 65 76.350 1.387 16.170 1.00 0.00 N1+ ATOM 0 H ARG A 65 77.996 1.837 9.163 1.00 0.00 H new ATOM 0 HA ARG A 65 78.541 -0.774 10.442 1.00 0.00 H new ATOM 0 HB2 ARG A 65 76.052 0.935 9.998 1.00 0.00 H new ATOM 0 HB3 ARG A 65 75.989 -0.688 10.655 1.00 0.00 H new ATOM 0 HG2 ARG A 65 77.436 -0.035 12.548 1.00 0.00 H new ATOM 0 HG3 ARG A 65 77.687 1.556 11.857 1.00 0.00 H new ATOM 0 HD2 ARG A 65 75.238 2.017 12.003 1.00 0.00 H new ATOM 0 HD3 ARG A 65 74.969 0.417 12.668 1.00 0.00 H new ATOM 0 HE ARG A 65 76.116 2.740 14.084 1.00 0.00 H new ATOM 0 HH11 ARG A 65 75.669 -0.733 13.895 1.00 0.00 H new ATOM 0 HH12 ARG A 65 75.958 -0.998 15.618 1.00 0.00 H new ATOM 0 HH21 ARG A 65 76.494 2.388 16.300 1.00 0.00 H new ATOM 0 HH22 ARG A 65 76.421 0.754 16.967 1.00 0.00 H new ATOM 945 N CYS A 66 77.864 -0.359 7.398 1.00 0.00 N ATOM 946 CA CYS A 66 77.557 -1.014 6.135 1.00 0.00 C ATOM 947 C CYS A 66 78.158 -2.431 6.105 1.00 0.00 C ATOM 948 O CYS A 66 79.379 -2.580 6.143 1.00 0.00 O ATOM 949 CB CYS A 66 78.153 -0.201 4.980 1.00 0.00 C ATOM 950 SG CYS A 66 78.057 -1.158 3.444 1.00 0.00 S ATOM 0 H CYS A 66 78.322 0.548 7.309 1.00 0.00 H new ATOM 0 HA CYS A 66 76.474 -1.080 6.031 1.00 0.00 H new ATOM 0 HB2 CYS A 66 77.613 0.739 4.868 1.00 0.00 H new ATOM 0 HB3 CYS A 66 79.191 0.051 5.198 1.00 0.00 H new ATOM 955 N PRO A 67 77.341 -3.467 6.019 1.00 0.00 N ATOM 956 CA PRO A 67 77.841 -4.875 5.960 1.00 0.00 C ATOM 957 C PRO A 67 78.948 -5.057 4.925 1.00 0.00 C ATOM 958 O PRO A 67 79.024 -4.315 3.948 1.00 0.00 O ATOM 959 CB PRO A 67 76.598 -5.690 5.570 1.00 0.00 C ATOM 960 CG PRO A 67 75.432 -4.882 6.043 1.00 0.00 C ATOM 961 CD PRO A 67 75.864 -3.419 5.983 1.00 0.00 C ATOM 0 HA PRO A 67 78.284 -5.185 6.906 1.00 0.00 H new ATOM 0 HB2 PRO A 67 76.555 -5.850 4.493 1.00 0.00 H new ATOM 0 HB3 PRO A 67 76.610 -6.674 6.038 1.00 0.00 H new ATOM 0 HG2 PRO A 67 74.559 -5.055 5.413 1.00 0.00 H new ATOM 0 HG3 PRO A 67 75.152 -5.162 7.059 1.00 0.00 H new ATOM 0 HD2 PRO A 67 75.505 -2.936 5.074 1.00 0.00 H new ATOM 0 HD3 PRO A 67 75.465 -2.852 6.824 1.00 0.00 H new ATOM 969 N CYS A 68 79.805 -6.049 5.150 1.00 0.00 N ATOM 970 CA CYS A 68 80.915 -6.329 4.236 1.00 0.00 C ATOM 971 C CYS A 68 80.599 -7.543 3.373 1.00 0.00 C ATOM 972 O CYS A 68 79.689 -8.316 3.676 1.00 0.00 O ATOM 973 CB CYS A 68 82.186 -6.578 5.054 1.00 0.00 C ATOM 974 SG CYS A 68 82.067 -5.677 6.616 1.00 0.00 S ATOM 0 H CYS A 68 79.755 -6.673 5.955 1.00 0.00 H new ATOM 0 HA CYS A 68 81.066 -5.473 3.578 1.00 0.00 H new ATOM 0 HB2 CYS A 68 82.309 -7.644 5.243 1.00 0.00 H new ATOM 0 HB3 CYS A 68 83.063 -6.250 4.496 1.00 0.00 H new ATOM 979 N PHE A 69 81.362 -7.699 2.294 1.00 0.00 N ATOM 980 CA PHE A 69 81.170 -8.823 1.379 1.00 0.00 C ATOM 981 C PHE A 69 82.505 -9.425 0.964 1.00 0.00 C ATOM 982 O PHE A 69 83.415 -8.718 0.529 1.00 0.00 O ATOM 983 CB PHE A 69 80.424 -8.348 0.131 1.00 0.00 C ATOM 984 CG PHE A 69 79.105 -7.714 0.518 1.00 0.00 C ATOM 985 CD1 PHE A 69 79.093 -6.452 1.121 1.00 0.00 C ATOM 986 CD2 PHE A 69 77.897 -8.376 0.257 1.00 0.00 C ATOM 987 CE1 PHE A 69 77.875 -5.851 1.464 1.00 0.00 C ATOM 988 CE2 PHE A 69 76.678 -7.776 0.605 1.00 0.00 C ATOM 989 CZ PHE A 69 76.669 -6.511 1.204 1.00 0.00 C ATOM 0 H PHE A 69 82.116 -7.065 2.032 1.00 0.00 H new ATOM 0 HA PHE A 69 80.589 -9.587 1.896 1.00 0.00 H new ATOM 0 HB2 PHE A 69 81.035 -7.629 -0.415 1.00 0.00 H new ATOM 0 HB3 PHE A 69 80.248 -9.190 -0.539 1.00 0.00 H new ATOM 0 HD1 PHE A 69 80.023 -5.941 1.322 1.00 0.00 H new ATOM 0 HD2 PHE A 69 77.905 -9.349 -0.212 1.00 0.00 H new ATOM 0 HE1 PHE A 69 77.867 -4.877 1.930 1.00 0.00 H new ATOM 0 HE2 PHE A 69 75.748 -8.289 0.411 1.00 0.00 H new ATOM 0 HZ PHE A 69 75.731 -6.044 1.466 1.00 0.00 H new ATOM 999 N HIS A 70 82.608 -10.746 1.100 1.00 0.00 N ATOM 1000 CA HIS A 70 83.829 -11.454 0.728 1.00 0.00 C ATOM 1001 C HIS A 70 83.495 -12.830 0.138 1.00 0.00 C ATOM 1002 O HIS A 70 82.772 -13.621 0.735 1.00 0.00 O ATOM 1003 CB HIS A 70 84.745 -11.604 1.963 1.00 0.00 C ATOM 1004 CG HIS A 70 86.184 -11.604 1.534 1.00 0.00 C ATOM 1005 ND1 HIS A 70 86.701 -12.574 0.696 1.00 0.00 N ATOM 1006 CD2 HIS A 70 87.220 -10.748 1.806 1.00 0.00 C ATOM 1007 CE1 HIS A 70 87.995 -12.283 0.491 1.00 0.00 C ATOM 1008 NE2 HIS A 70 88.364 -11.179 1.143 1.00 0.00 N ATOM 0 H HIS A 70 81.865 -11.343 1.463 1.00 0.00 H new ATOM 0 HA HIS A 70 84.353 -10.876 -0.033 1.00 0.00 H new ATOM 0 HB2 HIS A 70 84.565 -10.787 2.662 1.00 0.00 H new ATOM 0 HB3 HIS A 70 84.513 -12.530 2.489 1.00 0.00 H new ATOM 0 HD2 HIS A 70 87.157 -9.874 2.438 1.00 0.00 H new ATOM 0 HE1 HIS A 70 88.657 -12.871 -0.127 1.00 0.00 H new ATOM 0 HE2 HIS A 70 89.287 -10.745 1.153 1.00 0.00 H new ATOM 1016 N GLN A 71 84.031 -13.115 -1.035 1.00 0.00 N ATOM 1017 CA GLN A 71 83.782 -14.402 -1.671 1.00 0.00 C ATOM 1018 C GLN A 71 82.285 -14.668 -1.830 1.00 0.00 C ATOM 1019 O GLN A 71 81.832 -15.797 -1.653 1.00 0.00 O ATOM 1020 CB GLN A 71 84.415 -15.521 -0.832 1.00 0.00 C ATOM 1021 CG GLN A 71 85.936 -15.444 -0.942 1.00 0.00 C ATOM 1022 CD GLN A 71 86.376 -15.844 -2.344 1.00 0.00 C ATOM 1023 OE1 GLN A 71 85.963 -16.888 -2.848 1.00 0.00 O ATOM 1024 NE2 GLN A 71 87.192 -15.073 -3.008 1.00 0.00 N ATOM 0 H GLN A 71 84.634 -12.484 -1.563 1.00 0.00 H new ATOM 0 HA GLN A 71 84.230 -14.380 -2.665 1.00 0.00 H new ATOM 0 HB2 GLN A 71 84.110 -15.425 0.210 1.00 0.00 H new ATOM 0 HB3 GLN A 71 84.064 -16.493 -1.179 1.00 0.00 H new ATOM 0 HG2 GLN A 71 86.274 -14.432 -0.720 1.00 0.00 H new ATOM 0 HG3 GLN A 71 86.396 -16.103 -0.205 1.00 0.00 H new ATOM 0 HE21 GLN A 71 87.532 -14.208 -2.587 1.00 0.00 H new ATOM 0 HE22 GLN A 71 87.490 -15.335 -3.948 1.00 0.00 H new ATOM 1033 N GLY A 72 81.522 -13.633 -2.180 1.00 0.00 N ATOM 1034 CA GLY A 72 80.083 -13.780 -2.378 1.00 0.00 C ATOM 1035 C GLY A 72 79.336 -13.879 -1.053 1.00 0.00 C ATOM 1036 O GLY A 72 78.107 -13.896 -1.031 1.00 0.00 O ATOM 0 H GLY A 72 81.876 -12.688 -2.331 1.00 0.00 H new ATOM 0 HA2 GLY A 72 79.705 -12.929 -2.945 1.00 0.00 H new ATOM 0 HA3 GLY A 72 79.887 -14.672 -2.973 1.00 0.00 H new ATOM 1040 N LYS A 73 80.075 -13.942 0.048 1.00 0.00 N ATOM 1041 CA LYS A 73 79.459 -14.039 1.375 1.00 0.00 C ATOM 1042 C LYS A 73 79.459 -12.680 2.045 1.00 0.00 C ATOM 1043 O LYS A 73 80.378 -11.889 1.861 1.00 0.00 O ATOM 1044 CB LYS A 73 80.240 -15.052 2.239 1.00 0.00 C ATOM 1045 CG LYS A 73 79.662 -16.458 2.062 1.00 0.00 C ATOM 1046 CD LYS A 73 79.891 -16.923 0.627 1.00 0.00 C ATOM 1047 CE LYS A 73 79.367 -18.349 0.464 1.00 0.00 C ATOM 1048 NZ LYS A 73 79.565 -18.789 -0.943 1.00 0.00 N1+ ATOM 0 H LYS A 73 81.095 -13.928 0.054 1.00 0.00 H new ATOM 0 HA LYS A 73 78.429 -14.380 1.267 1.00 0.00 H new ATOM 0 HB2 LYS A 73 81.293 -15.046 1.956 1.00 0.00 H new ATOM 0 HB3 LYS A 73 80.190 -14.760 3.288 1.00 0.00 H new ATOM 0 HG2 LYS A 73 80.136 -17.148 2.760 1.00 0.00 H new ATOM 0 HG3 LYS A 73 78.596 -16.456 2.290 1.00 0.00 H new ATOM 0 HD2 LYS A 73 79.382 -16.255 -0.068 1.00 0.00 H new ATOM 0 HD3 LYS A 73 80.953 -16.885 0.386 1.00 0.00 H new ATOM 0 HE2 LYS A 73 79.891 -19.021 1.144 1.00 0.00 H new ATOM 0 HE3 LYS A 73 78.310 -18.392 0.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 79.209 -19.760 -1.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 79.046 -18.153 -1.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 80.578 -18.762 -1.176 1.00 0.00 H new ATOM 1062 N GLU A 74 78.398 -12.404 2.807 1.00 0.00 N ATOM 1063 CA GLU A 74 78.262 -11.126 3.494 1.00 0.00 C ATOM 1064 C GLU A 74 78.718 -11.234 4.942 1.00 0.00 C ATOM 1065 O GLU A 74 78.267 -12.105 5.685 1.00 0.00 O ATOM 1066 CB GLU A 74 76.808 -10.665 3.456 1.00 0.00 C ATOM 1067 CG GLU A 74 76.691 -9.268 4.072 1.00 0.00 C ATOM 1068 CD GLU A 74 75.249 -8.784 3.990 1.00 0.00 C ATOM 1069 OE1 GLU A 74 74.383 -9.603 3.727 1.00 0.00 O ATOM 1070 OE2 GLU A 74 75.031 -7.601 4.186 1.00 0.00 O1- ATOM 0 H GLU A 74 77.624 -13.050 2.961 1.00 0.00 H new ATOM 0 HA GLU A 74 78.892 -10.399 2.982 1.00 0.00 H new ATOM 0 HB2 GLU A 74 76.448 -10.650 2.427 1.00 0.00 H new ATOM 0 HB3 GLU A 74 76.180 -11.368 4.003 1.00 0.00 H new ATOM 0 HG2 GLU A 74 77.017 -9.291 5.112 1.00 0.00 H new ATOM 0 HG3 GLU A 74 77.347 -8.574 3.547 1.00 0.00 H new ATOM 1077 N TYR A 75 79.623 -10.341 5.334 1.00 0.00 N ATOM 1078 CA TYR A 75 80.149 -10.325 6.699 1.00 0.00 C ATOM 1079 C TYR A 75 79.853 -8.998 7.360 1.00 0.00 C ATOM 1080 O TYR A 75 79.255 -8.113 6.749 1.00 0.00 O ATOM 1081 CB TYR A 75 81.656 -10.546 6.690 1.00 0.00 C ATOM 1082 CG TYR A 75 81.962 -11.780 5.903 1.00 0.00 C ATOM 1083 CD1 TYR A 75 81.974 -11.719 4.513 1.00 0.00 C ATOM 1084 CD2 TYR A 75 82.245 -12.980 6.556 1.00 0.00 C ATOM 1085 CE1 TYR A 75 82.262 -12.856 3.774 1.00 0.00 C ATOM 1086 CE2 TYR A 75 82.533 -14.124 5.812 1.00 0.00 C ATOM 1087 CZ TYR A 75 82.547 -14.063 4.419 1.00 0.00 C ATOM 1088 OH TYR A 75 82.839 -15.192 3.680 1.00 0.00 O ATOM 0 H TYR A 75 80.008 -9.618 4.726 1.00 0.00 H new ATOM 0 HA TYR A 75 79.666 -11.127 7.257 1.00 0.00 H new ATOM 0 HB2 TYR A 75 82.160 -9.685 6.251 1.00 0.00 H new ATOM 0 HB3 TYR A 75 82.028 -10.648 7.710 1.00 0.00 H new ATOM 0 HD1 TYR A 75 81.759 -10.787 4.011 1.00 0.00 H new ATOM 0 HD2 TYR A 75 82.241 -13.023 7.635 1.00 0.00 H new ATOM 0 HE1 TYR A 75 82.266 -12.809 2.695 1.00 0.00 H new ATOM 0 HE2 TYR A 75 82.745 -15.056 6.314 1.00 0.00 H new ATOM 0 HH TYR A 75 83.014 -15.943 4.285 1.00 0.00 H new ATOM 1098 N ALA A 76 80.252 -8.866 8.621 1.00 0.00 N ATOM 1099 CA ALA A 76 79.997 -7.640 9.367 1.00 0.00 C ATOM 1100 C ALA A 76 81.302 -6.921 9.730 1.00 0.00 C ATOM 1101 O ALA A 76 82.389 -7.461 9.539 1.00 0.00 O ATOM 1102 CB ALA A 76 79.234 -8.004 10.645 1.00 0.00 C ATOM 0 H ALA A 76 80.749 -9.587 9.144 1.00 0.00 H new ATOM 0 HA ALA A 76 79.411 -6.963 8.746 1.00 0.00 H new ATOM 0 HB1 ALA A 76 79.033 -7.099 11.219 1.00 0.00 H new ATOM 0 HB2 ALA A 76 78.291 -8.484 10.382 1.00 0.00 H new ATOM 0 HB3 ALA A 76 79.834 -8.688 11.245 1.00 0.00 H new ATOM 1108 N PRO A 77 81.212 -5.725 10.269 1.00 0.00 N ATOM 1109 CA PRO A 77 82.419 -4.942 10.689 1.00 0.00 C ATOM 1110 C PRO A 77 83.190 -5.652 11.809 1.00 0.00 C ATOM 1111 O PRO A 77 82.589 -6.193 12.737 1.00 0.00 O ATOM 1112 CB PRO A 77 81.832 -3.594 11.180 1.00 0.00 C ATOM 1113 CG PRO A 77 80.448 -3.536 10.616 1.00 0.00 C ATOM 1114 CD PRO A 77 79.969 -4.977 10.544 1.00 0.00 C ATOM 0 HA PRO A 77 83.139 -4.820 9.879 1.00 0.00 H new ATOM 0 HB2 PRO A 77 81.815 -3.546 12.269 1.00 0.00 H new ATOM 0 HB3 PRO A 77 82.433 -2.754 10.833 1.00 0.00 H new ATOM 0 HG2 PRO A 77 79.793 -2.937 11.249 1.00 0.00 H new ATOM 0 HG3 PRO A 77 80.447 -3.074 9.629 1.00 0.00 H new ATOM 0 HD2 PRO A 77 79.504 -5.295 11.477 1.00 0.00 H new ATOM 0 HD3 PRO A 77 79.230 -5.118 9.755 1.00 0.00 H new ATOM 1122 N GLY A 78 84.518 -5.640 11.723 1.00 0.00 N ATOM 1123 CA GLY A 78 85.345 -6.278 12.743 1.00 0.00 C ATOM 1124 C GLY A 78 85.389 -7.791 12.547 1.00 0.00 C ATOM 1125 O GLY A 78 86.068 -8.503 13.286 1.00 0.00 O ATOM 0 H GLY A 78 85.040 -5.200 10.965 1.00 0.00 H new ATOM 0 HA2 GLY A 78 86.356 -5.873 12.701 1.00 0.00 H new ATOM 0 HA3 GLY A 78 84.950 -6.048 13.732 1.00 0.00 H new ATOM 1129 N GLU A 79 84.669 -8.273 11.540 1.00 0.00 N ATOM 1130 CA GLU A 79 84.638 -9.701 11.250 1.00 0.00 C ATOM 1131 C GLU A 79 85.898 -10.078 10.492 1.00 0.00 C ATOM 1132 O GLU A 79 86.306 -9.380 9.570 1.00 0.00 O ATOM 1133 CB GLU A 79 83.393 -10.028 10.408 1.00 0.00 C ATOM 1134 CG GLU A 79 83.058 -11.513 10.526 1.00 0.00 C ATOM 1135 CD GLU A 79 82.534 -11.821 11.925 1.00 0.00 C ATOM 1136 OE1 GLU A 79 82.348 -10.884 12.684 1.00 0.00 O ATOM 1137 OE2 GLU A 79 82.329 -12.986 12.219 1.00 0.00 O1- ATOM 0 H GLU A 79 84.103 -7.700 10.915 1.00 0.00 H new ATOM 0 HA GLU A 79 84.592 -10.269 12.179 1.00 0.00 H new ATOM 0 HB2 GLU A 79 82.548 -9.428 10.746 1.00 0.00 H new ATOM 0 HB3 GLU A 79 83.571 -9.769 9.364 1.00 0.00 H new ATOM 0 HG2 GLU A 79 82.311 -11.786 9.781 1.00 0.00 H new ATOM 0 HG3 GLU A 79 83.946 -12.112 10.321 1.00 0.00 H new ATOM 1144 N THR A 80 86.534 -11.166 10.926 1.00 0.00 N ATOM 1145 CA THR A 80 87.794 -11.628 10.331 1.00 0.00 C ATOM 1146 C THR A 80 87.592 -12.837 9.444 1.00 0.00 C ATOM 1147 O THR A 80 86.787 -13.719 9.726 1.00 0.00 O ATOM 1148 CB THR A 80 88.783 -12.018 11.439 1.00 0.00 C ATOM 1149 OG1 THR A 80 88.832 -13.434 11.580 1.00 0.00 O ATOM 1150 CG2 THR A 80 88.352 -11.416 12.776 1.00 0.00 C ATOM 0 H THR A 80 86.197 -11.749 11.692 1.00 0.00 H new ATOM 0 HA THR A 80 88.181 -10.806 9.729 1.00 0.00 H new ATOM 0 HB THR A 80 89.765 -11.636 11.161 1.00 0.00 H new ATOM 0 HG1 THR A 80 89.467 -13.670 12.288 1.00 0.00 H new ATOM 0 HG21 THR A 80 89.064 -11.702 13.550 1.00 0.00 H new ATOM 0 HG22 THR A 80 88.323 -10.330 12.693 1.00 0.00 H new ATOM 0 HG23 THR A 80 87.361 -11.786 13.039 1.00 0.00 H new ATOM 1158 N VAL A 81 88.371 -12.875 8.378 1.00 0.00 N ATOM 1159 CA VAL A 81 88.313 -13.992 7.445 1.00 0.00 C ATOM 1160 C VAL A 81 89.703 -14.380 7.041 1.00 0.00 C ATOM 1161 O VAL A 81 90.609 -13.546 7.069 1.00 0.00 O ATOM 1162 CB VAL A 81 87.485 -13.623 6.214 1.00 0.00 C ATOM 1163 CG1 VAL A 81 86.069 -13.287 6.668 1.00 0.00 C ATOM 1164 CG2 VAL A 81 88.090 -12.402 5.520 1.00 0.00 C ATOM 0 H VAL A 81 89.048 -12.152 8.135 1.00 0.00 H new ATOM 0 HA VAL A 81 87.832 -14.838 7.935 1.00 0.00 H new ATOM 0 HB VAL A 81 87.476 -14.460 5.515 1.00 0.00 H new ATOM 0 HG11 VAL A 81 85.463 -13.021 5.802 1.00 0.00 H new ATOM 0 HG12 VAL A 81 85.631 -14.153 7.165 1.00 0.00 H new ATOM 0 HG13 VAL A 81 86.099 -12.447 7.362 1.00 0.00 H new ATOM 0 HG21 VAL A 81 87.492 -12.148 4.645 1.00 0.00 H new ATOM 0 HG22 VAL A 81 88.099 -11.559 6.210 1.00 0.00 H new ATOM 0 HG23 VAL A 81 89.110 -12.628 5.210 1.00 0.00 H new ATOM 1174 N LYS A 82 89.901 -15.649 6.673 1.00 0.00 N ATOM 1175 CA LYS A 82 91.210 -16.115 6.285 1.00 0.00 C ATOM 1176 C LYS A 82 91.324 -16.146 4.764 1.00 0.00 C ATOM 1177 O LYS A 82 90.463 -16.703 4.080 1.00 0.00 O ATOM 1178 CB LYS A 82 91.415 -17.533 6.872 1.00 0.00 C ATOM 1179 CG LYS A 82 92.808 -17.668 7.489 1.00 0.00 C ATOM 1180 CD LYS A 82 93.859 -17.531 6.392 1.00 0.00 C ATOM 1181 CE LYS A 82 95.253 -17.678 7.004 1.00 0.00 C ATOM 1182 NZ LYS A 82 95.467 -19.092 7.420 1.00 0.00 N1+ ATOM 0 H LYS A 82 89.169 -16.358 6.640 1.00 0.00 H new ATOM 0 HA LYS A 82 91.978 -15.443 6.668 1.00 0.00 H new ATOM 0 HB2 LYS A 82 90.656 -17.732 7.629 1.00 0.00 H new ATOM 0 HB3 LYS A 82 91.286 -18.279 6.088 1.00 0.00 H new ATOM 0 HG2 LYS A 82 92.957 -16.902 8.250 1.00 0.00 H new ATOM 0 HG3 LYS A 82 92.907 -18.633 7.985 1.00 0.00 H new ATOM 0 HD2 LYS A 82 93.703 -18.292 5.627 1.00 0.00 H new ATOM 0 HD3 LYS A 82 93.765 -16.562 5.902 1.00 0.00 H new ATOM 0 HE2 LYS A 82 96.012 -17.382 6.280 1.00 0.00 H new ATOM 0 HE3 LYS A 82 95.356 -17.015 7.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 96.481 -19.257 7.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 94.943 -19.278 8.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 95.126 -19.729 6.672 1.00 0.00 H new ATOM 1196 N ILE A 83 92.392 -15.556 4.240 1.00 0.00 N ATOM 1197 CA ILE A 83 92.611 -15.533 2.790 1.00 0.00 C ATOM 1198 C ILE A 83 94.020 -16.019 2.465 1.00 0.00 C ATOM 1199 O ILE A 83 95.001 -15.319 2.715 1.00 0.00 O ATOM 1200 CB ILE A 83 92.412 -14.112 2.263 1.00 0.00 C ATOM 1201 CG1 ILE A 83 91.031 -13.609 2.692 1.00 0.00 C ATOM 1202 CG2 ILE A 83 92.492 -14.117 0.736 1.00 0.00 C ATOM 1203 CD1 ILE A 83 90.856 -12.149 2.267 1.00 0.00 C ATOM 0 H ILE A 83 93.116 -15.090 4.787 1.00 0.00 H new ATOM 0 HA ILE A 83 91.893 -16.197 2.309 1.00 0.00 H new ATOM 0 HB ILE A 83 93.188 -13.461 2.666 1.00 0.00 H new ATOM 0 HG12 ILE A 83 90.253 -14.225 2.240 1.00 0.00 H new ATOM 0 HG13 ILE A 83 90.921 -13.698 3.773 1.00 0.00 H new ATOM 0 HG21 ILE A 83 92.350 -13.103 0.361 1.00 0.00 H new ATOM 0 HG22 ILE A 83 93.469 -14.486 0.424 1.00 0.00 H new ATOM 0 HG23 ILE A 83 91.714 -14.765 0.333 1.00 0.00 H new ATOM 0 HD11 ILE A 83 89.872 -11.796 2.575 1.00 0.00 H new ATOM 0 HD12 ILE A 83 91.625 -11.538 2.740 1.00 0.00 H new ATOM 0 HD13 ILE A 83 90.947 -12.072 1.184 1.00 0.00 H new ATOM 1215 N GLY A 84 94.117 -17.223 1.908 1.00 0.00 N ATOM 1216 CA GLY A 84 95.418 -17.783 1.560 1.00 0.00 C ATOM 1217 C GLY A 84 96.277 -17.976 2.806 1.00 0.00 C ATOM 1218 O GLY A 84 95.945 -18.776 3.680 1.00 0.00 O ATOM 0 H GLY A 84 93.321 -17.823 1.690 1.00 0.00 H new ATOM 0 HA2 GLY A 84 95.284 -18.739 1.054 1.00 0.00 H new ATOM 0 HA3 GLY A 84 95.928 -17.121 0.860 1.00 0.00 H new ATOM 1222 N CYS A 85 97.384 -17.235 2.880 1.00 0.00 N ATOM 1223 CA CYS A 85 98.297 -17.317 4.027 1.00 0.00 C ATOM 1224 C CYS A 85 98.114 -16.107 4.943 1.00 0.00 C ATOM 1225 O CYS A 85 98.812 -15.967 5.948 1.00 0.00 O ATOM 1226 CB CYS A 85 99.748 -17.386 3.531 1.00 0.00 C ATOM 1227 SG CYS A 85 100.205 -19.113 3.230 1.00 0.00 S ATOM 0 H CYS A 85 97.672 -16.571 2.161 1.00 0.00 H new ATOM 0 HA CYS A 85 98.068 -18.219 4.595 1.00 0.00 H new ATOM 0 HB2 CYS A 85 99.858 -16.805 2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 85 100.417 -16.946 4.270 1.00 0.00 H new ATOM 0 HG CYS A 85 101.433 -19.170 2.808 1.00 0.00 H new ATOM 1232 N ASN A 86 97.181 -15.234 4.576 1.00 0.00 N ATOM 1233 CA ASN A 86 96.900 -14.027 5.354 1.00 0.00 C ATOM 1234 C ASN A 86 95.415 -13.918 5.688 1.00 0.00 C ATOM 1235 O ASN A 86 94.568 -14.536 5.049 1.00 0.00 O ATOM 1236 CB ASN A 86 97.348 -12.789 4.573 1.00 0.00 C ATOM 1237 CG ASN A 86 96.785 -12.833 3.161 1.00 0.00 C ATOM 1238 OD1 ASN A 86 95.588 -13.049 2.976 1.00 0.00 O ATOM 1239 ND2 ASN A 86 97.582 -12.639 2.146 1.00 0.00 N ATOM 0 H ASN A 86 96.603 -15.339 3.742 1.00 0.00 H new ATOM 0 HA ASN A 86 97.455 -14.090 6.290 1.00 0.00 H new ATOM 0 HB2 ASN A 86 97.009 -11.886 5.081 1.00 0.00 H new ATOM 0 HB3 ASN A 86 98.437 -12.745 4.538 1.00 0.00 H new ATOM 0 HD21 ASN A 86 97.213 -12.666 1.195 1.00 0.00 H new ATOM 0 HD22 ASN A 86 98.574 -12.460 2.303 1.00 0.00 H new ATOM 1246 N THR A 87 95.128 -13.117 6.715 1.00 0.00 N ATOM 1247 CA THR A 87 93.756 -12.894 7.184 1.00 0.00 C ATOM 1248 C THR A 87 93.364 -11.453 7.003 1.00 0.00 C ATOM 1249 O THR A 87 94.211 -10.568 7.013 1.00 0.00 O ATOM 1250 CB THR A 87 93.632 -13.298 8.654 1.00 0.00 C ATOM 1251 OG1 THR A 87 92.313 -13.765 8.903 1.00 0.00 O ATOM 1252 CG2 THR A 87 93.937 -12.123 9.593 1.00 0.00 C ATOM 0 H THR A 87 95.835 -12.606 7.244 1.00 0.00 H new ATOM 0 HA THR A 87 93.080 -13.511 6.591 1.00 0.00 H new ATOM 0 HB THR A 87 94.360 -14.085 8.849 1.00 0.00 H new ATOM 0 HG1 THR A 87 91.721 -13.476 8.177 1.00 0.00 H new ATOM 0 HG21 THR A 87 93.838 -12.450 10.628 1.00 0.00 H new ATOM 0 HG22 THR A 87 94.954 -11.772 9.418 1.00 0.00 H new ATOM 0 HG23 THR A 87 93.235 -11.311 9.400 1.00 0.00 H new ATOM 1260 N CYS A 88 92.061 -11.238 6.826 1.00 0.00 N ATOM 1261 CA CYS A 88 91.537 -9.893 6.613 1.00 0.00 C ATOM 1262 C CYS A 88 90.338 -9.621 7.500 1.00 0.00 C ATOM 1263 O CYS A 88 89.555 -10.518 7.808 1.00 0.00 O ATOM 1264 CB CYS A 88 91.171 -9.703 5.116 1.00 0.00 C ATOM 1265 SG CYS A 88 92.052 -8.283 4.412 1.00 0.00 S ATOM 0 H CYS A 88 91.354 -11.974 6.826 1.00 0.00 H new ATOM 0 HA CYS A 88 92.311 -9.174 6.883 1.00 0.00 H new ATOM 0 HB2 CYS A 88 91.422 -10.605 4.558 1.00 0.00 H new ATOM 0 HB3 CYS A 88 90.096 -9.555 5.016 1.00 0.00 H new ATOM 1270 N VAL A 89 90.200 -8.357 7.895 1.00 0.00 N ATOM 1271 CA VAL A 89 89.093 -7.946 8.739 1.00 0.00 C ATOM 1272 C VAL A 89 88.410 -6.735 8.128 1.00 0.00 C ATOM 1273 O VAL A 89 89.069 -5.819 7.637 1.00 0.00 O ATOM 1274 CB VAL A 89 89.596 -7.629 10.166 1.00 0.00 C ATOM 1275 CG1 VAL A 89 90.085 -6.186 10.268 1.00 0.00 C ATOM 1276 CG2 VAL A 89 88.481 -7.836 11.176 1.00 0.00 C ATOM 0 H VAL A 89 90.842 -7.606 7.642 1.00 0.00 H new ATOM 0 HA VAL A 89 88.371 -8.760 8.808 1.00 0.00 H new ATOM 0 HB VAL A 89 90.424 -8.305 10.380 1.00 0.00 H new ATOM 0 HG11 VAL A 89 90.433 -5.991 11.282 1.00 0.00 H new ATOM 0 HG12 VAL A 89 90.905 -6.029 9.567 1.00 0.00 H new ATOM 0 HG13 VAL A 89 89.267 -5.507 10.028 1.00 0.00 H new ATOM 0 HG21 VAL A 89 88.850 -7.609 12.176 1.00 0.00 H new ATOM 0 HG22 VAL A 89 87.647 -7.175 10.938 1.00 0.00 H new ATOM 0 HG23 VAL A 89 88.145 -8.872 11.140 1.00 0.00 H new ATOM 1286 N CYS A 90 87.089 -6.737 8.180 1.00 0.00 N ATOM 1287 CA CYS A 90 86.302 -5.640 7.648 1.00 0.00 C ATOM 1288 C CYS A 90 86.465 -4.403 8.513 1.00 0.00 C ATOM 1289 O CYS A 90 85.947 -4.333 9.627 1.00 0.00 O ATOM 1290 CB CYS A 90 84.841 -6.055 7.627 1.00 0.00 C ATOM 1291 SG CYS A 90 83.865 -4.795 6.785 1.00 0.00 S ATOM 0 H CYS A 90 86.537 -7.491 8.588 1.00 0.00 H new ATOM 0 HA CYS A 90 86.643 -5.406 6.640 1.00 0.00 H new ATOM 0 HB2 CYS A 90 84.732 -7.013 7.119 1.00 0.00 H new ATOM 0 HB3 CYS A 90 84.477 -6.191 8.645 1.00 0.00 H new ATOM 1296 N ARG A 91 87.187 -3.427 7.982 1.00 0.00 N ATOM 1297 CA ARG A 91 87.424 -2.177 8.686 1.00 0.00 C ATOM 1298 C ARG A 91 87.277 -1.019 7.720 1.00 0.00 C ATOM 1299 O ARG A 91 87.963 -0.965 6.702 1.00 0.00 O ATOM 1300 CB ARG A 91 88.838 -2.168 9.274 1.00 0.00 C ATOM 1301 CG ARG A 91 89.030 -0.902 10.107 1.00 0.00 C ATOM 1302 CD ARG A 91 90.390 -0.953 10.805 1.00 0.00 C ATOM 1303 NE ARG A 91 90.518 0.161 11.737 1.00 0.00 N ATOM 1304 CZ ARG A 91 91.615 0.322 12.469 1.00 0.00 C ATOM 1305 NH1 ARG A 91 92.601 -0.524 12.360 1.00 0.00 N ATOM 1306 NH2 ARG A 91 91.703 1.327 13.297 1.00 0.00 N1+ ATOM 0 H ARG A 91 87.621 -3.478 7.060 1.00 0.00 H new ATOM 0 HA ARG A 91 86.698 -2.079 9.493 1.00 0.00 H new ATOM 0 HB2 ARG A 91 88.992 -3.052 9.893 1.00 0.00 H new ATOM 0 HB3 ARG A 91 89.577 -2.206 8.474 1.00 0.00 H new ATOM 0 HG2 ARG A 91 88.970 -0.021 9.468 1.00 0.00 H new ATOM 0 HG3 ARG A 91 88.233 -0.815 10.846 1.00 0.00 H new ATOM 0 HD2 ARG A 91 90.498 -1.897 11.338 1.00 0.00 H new ATOM 0 HD3 ARG A 91 91.189 -0.911 10.065 1.00 0.00 H new ATOM 0 HE ARG A 91 89.752 0.828 11.829 1.00 0.00 H new ATOM 0 HH11 ARG A 91 92.530 -1.309 11.713 1.00 0.00 H new ATOM 0 HH12 ARG A 91 93.443 -0.401 12.922 1.00 0.00 H new ATOM 0 HH21 ARG A 91 90.930 1.987 13.381 1.00 0.00 H new ATOM 0 HH22 ARG A 91 92.545 1.452 13.860 1.00 0.00 H new ATOM 1320 N ASP A 92 86.357 -0.112 8.041 1.00 0.00 N ATOM 1321 CA ASP A 92 86.092 1.046 7.197 1.00 0.00 C ATOM 1322 C ASP A 92 85.518 0.613 5.857 1.00 0.00 C ATOM 1323 O ASP A 92 85.993 1.029 4.801 1.00 0.00 O ATOM 1324 CB ASP A 92 87.362 1.883 6.983 1.00 0.00 C ATOM 1325 CG ASP A 92 87.913 2.349 8.327 1.00 0.00 C ATOM 1326 OD1 ASP A 92 87.148 2.390 9.276 1.00 0.00 O ATOM 1327 OD2 ASP A 92 89.092 2.657 8.385 1.00 0.00 O1- ATOM 0 H ASP A 92 85.782 -0.159 8.882 1.00 0.00 H new ATOM 0 HA ASP A 92 85.358 1.667 7.710 1.00 0.00 H new ATOM 0 HB2 ASP A 92 88.113 1.292 6.458 1.00 0.00 H new ATOM 0 HB3 ASP A 92 87.138 2.745 6.354 1.00 0.00 H new ATOM 1332 N ARG A 93 84.473 -0.208 5.915 1.00 0.00 N ATOM 1333 CA ARG A 93 83.809 -0.671 4.699 1.00 0.00 C ATOM 1334 C ARG A 93 84.803 -1.362 3.775 1.00 0.00 C ATOM 1335 O ARG A 93 84.482 -1.663 2.626 1.00 0.00 O ATOM 1336 CB ARG A 93 83.185 0.525 3.969 1.00 0.00 C ATOM 1337 CG ARG A 93 82.410 1.398 4.962 1.00 0.00 C ATOM 1338 CD ARG A 93 81.978 2.695 4.283 1.00 0.00 C ATOM 1339 NE ARG A 93 83.154 3.458 3.868 1.00 0.00 N ATOM 1340 CZ ARG A 93 83.105 4.779 3.716 1.00 0.00 C ATOM 1341 NH1 ARG A 93 81.998 5.420 3.957 1.00 0.00 N ATOM 1342 NH2 ARG A 93 84.167 5.435 3.333 1.00 0.00 N1+ ATOM 0 H ARG A 93 84.070 -0.564 6.782 1.00 0.00 H new ATOM 0 HA ARG A 93 83.032 -1.384 4.976 1.00 0.00 H new ATOM 0 HB2 ARG A 93 83.965 1.114 3.486 1.00 0.00 H new ATOM 0 HB3 ARG A 93 82.517 0.174 3.183 1.00 0.00 H new ATOM 0 HG2 ARG A 93 81.536 0.860 5.328 1.00 0.00 H new ATOM 0 HG3 ARG A 93 83.033 1.620 5.828 1.00 0.00 H new ATOM 0 HD2 ARG A 93 81.355 2.472 3.417 1.00 0.00 H new ATOM 0 HD3 ARG A 93 81.372 3.289 4.967 1.00 0.00 H new ATOM 0 HE ARG A 93 84.031 2.967 3.691 1.00 0.00 H new ATOM 0 HH11 ARG A 93 81.169 4.910 4.262 1.00 0.00 H new ATOM 0 HH12 ARG A 93 81.959 6.433 3.841 1.00 0.00 H new ATOM 0 HH21 ARG A 93 85.037 4.935 3.150 1.00 0.00 H new ATOM 0 HH22 ARG A 93 84.127 6.448 3.217 1.00 0.00 H new ATOM 1356 N LYS A 94 86.009 -1.605 4.277 1.00 0.00 N ATOM 1357 CA LYS A 94 87.051 -2.255 3.485 1.00 0.00 C ATOM 1358 C LYS A 94 87.707 -3.350 4.302 1.00 0.00 C ATOM 1359 O LYS A 94 87.576 -3.387 5.521 1.00 0.00 O ATOM 1360 CB LYS A 94 88.098 -1.229 3.058 1.00 0.00 C ATOM 1361 CG LYS A 94 87.523 -0.332 1.964 1.00 0.00 C ATOM 1362 CD LYS A 94 88.592 0.658 1.502 1.00 0.00 C ATOM 1363 CE LYS A 94 88.001 1.576 0.436 1.00 0.00 C ATOM 1364 NZ LYS A 94 87.672 0.782 -0.781 1.00 0.00 N1+ ATOM 0 H LYS A 94 86.290 -1.363 5.227 1.00 0.00 H new ATOM 0 HA LYS A 94 86.600 -2.693 2.594 1.00 0.00 H new ATOM 0 HB2 LYS A 94 88.401 -0.626 3.914 1.00 0.00 H new ATOM 0 HB3 LYS A 94 88.991 -1.737 2.694 1.00 0.00 H new ATOM 0 HG2 LYS A 94 87.185 -0.937 1.123 1.00 0.00 H new ATOM 0 HG3 LYS A 94 86.652 0.206 2.340 1.00 0.00 H new ATOM 0 HD2 LYS A 94 88.949 1.246 2.347 1.00 0.00 H new ATOM 0 HD3 LYS A 94 89.452 0.122 1.101 1.00 0.00 H new ATOM 0 HE2 LYS A 94 87.104 2.063 0.818 1.00 0.00 H new ATOM 0 HE3 LYS A 94 88.711 2.365 0.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 87.547 1.423 -1.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 88.447 0.118 -0.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 86.793 0.250 -0.621 1.00 0.00 H new ATOM 1378 N TRP A 95 88.419 -4.243 3.621 1.00 0.00 N ATOM 1379 CA TRP A 95 89.102 -5.349 4.283 1.00 0.00 C ATOM 1380 C TRP A 95 90.563 -4.990 4.518 1.00 0.00 C ATOM 1381 O TRP A 95 91.247 -4.508 3.615 1.00 0.00 O ATOM 1382 CB TRP A 95 89.003 -6.596 3.407 1.00 0.00 C ATOM 1383 CG TRP A 95 87.603 -7.117 3.432 1.00 0.00 C ATOM 1384 CD1 TRP A 95 86.671 -6.892 2.477 1.00 0.00 C ATOM 1385 CD2 TRP A 95 86.968 -7.958 4.437 1.00 0.00 C ATOM 1386 NE1 TRP A 95 85.498 -7.540 2.835 1.00 0.00 N ATOM 1387 CE2 TRP A 95 85.638 -8.223 4.027 1.00 0.00 C ATOM 1388 CE3 TRP A 95 87.414 -8.523 5.646 1.00 0.00 C ATOM 1389 CZ2 TRP A 95 84.782 -9.010 4.796 1.00 0.00 C ATOM 1390 CZ3 TRP A 95 86.551 -9.318 6.419 1.00 0.00 C ATOM 1391 CH2 TRP A 95 85.242 -9.568 5.989 1.00 0.00 C ATOM 0 H TRP A 95 88.538 -4.222 2.608 1.00 0.00 H new ATOM 0 HA TRP A 95 88.631 -5.545 5.246 1.00 0.00 H new ATOM 0 HB2 TRP A 95 89.295 -6.358 2.384 1.00 0.00 H new ATOM 0 HB3 TRP A 95 89.692 -7.360 3.766 1.00 0.00 H new ATOM 0 HD1 TRP A 95 86.817 -6.304 1.583 1.00 0.00 H new ATOM 0 HE1 TRP A 95 84.639 -7.515 2.286 1.00 0.00 H new ATOM 0 HE3 TRP A 95 88.425 -8.345 5.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 83.768 -9.187 4.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 86.899 -9.739 7.351 1.00 0.00 H new ATOM 0 HH2 TRP A 95 84.589 -10.192 6.581 1.00 0.00 H new ATOM 1402 N ASN A 96 91.044 -5.250 5.732 1.00 0.00 N ATOM 1403 CA ASN A 96 92.444 -4.977 6.082 1.00 0.00 C ATOM 1404 C ASN A 96 93.177 -6.297 6.293 1.00 0.00 C ATOM 1405 O ASN A 96 92.964 -6.981 7.291 1.00 0.00 O ATOM 1406 CB ASN A 96 92.518 -4.121 7.355 1.00 0.00 C ATOM 1407 CG ASN A 96 92.280 -2.654 7.014 1.00 0.00 C ATOM 1408 OD1 ASN A 96 93.191 -1.834 7.122 1.00 0.00 O ATOM 1409 ND2 ASN A 96 91.103 -2.275 6.599 1.00 0.00 N ATOM 0 H ASN A 96 90.490 -5.648 6.490 1.00 0.00 H new ATOM 0 HA ASN A 96 92.917 -4.426 5.269 1.00 0.00 H new ATOM 0 HB2 ASN A 96 91.773 -4.461 8.075 1.00 0.00 H new ATOM 0 HB3 ASN A 96 93.494 -4.239 7.826 1.00 0.00 H new ATOM 0 HD21 ASN A 96 90.936 -1.297 6.363 1.00 0.00 H new ATOM 0 HD22 ASN A 96 90.350 -2.957 6.510 1.00 0.00 H new ATOM 1416 N CYS A 97 94.027 -6.657 5.336 1.00 0.00 N ATOM 1417 CA CYS A 97 94.772 -7.911 5.409 1.00 0.00 C ATOM 1418 C CYS A 97 96.053 -7.763 6.184 1.00 0.00 C ATOM 1419 O CYS A 97 96.786 -6.785 6.031 1.00 0.00 O ATOM 1420 CB CYS A 97 95.057 -8.429 3.995 1.00 0.00 C ATOM 1421 SG CYS A 97 93.522 -9.085 3.279 1.00 0.00 S ATOM 0 H CYS A 97 94.217 -6.100 4.503 1.00 0.00 H new ATOM 0 HA CYS A 97 94.156 -8.634 5.943 1.00 0.00 H new ATOM 0 HB2 CYS A 97 95.448 -7.625 3.372 1.00 0.00 H new ATOM 0 HB3 CYS A 97 95.819 -9.207 4.027 1.00 0.00 H new ATOM 1426 N THR A 98 96.312 -8.757 7.028 1.00 0.00 N ATOM 1427 CA THR A 98 97.502 -8.759 7.845 1.00 0.00 C ATOM 1428 C THR A 98 98.734 -8.685 6.970 1.00 0.00 C ATOM 1429 O THR A 98 99.624 -7.875 7.205 1.00 0.00 O ATOM 1430 CB THR A 98 97.521 -10.020 8.709 1.00 0.00 C ATOM 1431 OG1 THR A 98 96.428 -10.001 9.619 1.00 0.00 O ATOM 1432 CG2 THR A 98 98.814 -10.069 9.477 1.00 0.00 C ATOM 0 H THR A 98 95.708 -9.568 7.158 1.00 0.00 H new ATOM 0 HA THR A 98 97.499 -7.886 8.498 1.00 0.00 H new ATOM 0 HB THR A 98 97.435 -10.899 8.071 1.00 0.00 H new ATOM 0 HG1 THR A 98 96.609 -10.615 10.361 1.00 0.00 H new ATOM 0 HG21 THR A 98 98.836 -10.966 10.096 1.00 0.00 H new ATOM 0 HG22 THR A 98 99.651 -10.089 8.779 1.00 0.00 H new ATOM 0 HG23 THR A 98 98.893 -9.187 10.113 1.00 0.00 H new ATOM 1440 N ASP A 99 98.760 -9.535 5.971 1.00 0.00 N ATOM 1441 CA ASP A 99 99.874 -9.598 5.028 1.00 0.00 C ATOM 1442 C ASP A 99 101.050 -10.382 5.610 1.00 0.00 C ATOM 1443 O ASP A 99 102.145 -10.387 5.047 1.00 0.00 O ATOM 1444 CB ASP A 99 100.327 -8.186 4.634 1.00 0.00 C ATOM 1445 CG ASP A 99 99.109 -7.280 4.486 1.00 0.00 C ATOM 1446 OD1 ASP A 99 98.088 -7.764 4.025 1.00 0.00 O ATOM 1447 OD2 ASP A 99 99.214 -6.117 4.838 1.00 0.00 O1- ATOM 0 H ASP A 99 98.015 -10.206 5.781 1.00 0.00 H new ATOM 0 HA ASP A 99 99.524 -10.120 4.137 1.00 0.00 H new ATOM 0 HB2 ASP A 99 101.001 -7.785 5.391 1.00 0.00 H new ATOM 0 HB3 ASP A 99 100.883 -8.220 3.697 1.00 0.00 H new ATOM 1452 N HIS A 100 100.806 -11.062 6.724 1.00 0.00 N ATOM 1453 CA HIS A 100 101.842 -11.871 7.361 1.00 0.00 C ATOM 1454 C HIS A 100 102.008 -13.204 6.633 1.00 0.00 C ATOM 1455 O HIS A 100 101.100 -13.665 5.943 1.00 0.00 O ATOM 1456 CB HIS A 100 101.486 -12.149 8.823 1.00 0.00 C ATOM 1457 CG HIS A 100 100.098 -12.737 8.908 1.00 0.00 C ATOM 1458 ND1 HIS A 100 99.561 -13.187 10.105 1.00 0.00 N ATOM 1459 CD2 HIS A 100 99.123 -12.954 7.962 1.00 0.00 C ATOM 1460 CE1 HIS A 100 98.320 -13.644 9.849 1.00 0.00 C ATOM 1461 NE2 HIS A 100 98.005 -13.526 8.559 1.00 0.00 N ATOM 0 H HIS A 100 99.906 -11.071 7.204 1.00 0.00 H new ATOM 0 HA HIS A 100 102.776 -11.310 7.313 1.00 0.00 H new ATOM 0 HB2 HIS A 100 102.210 -12.838 9.259 1.00 0.00 H new ATOM 0 HB3 HIS A 100 101.536 -11.226 9.401 1.00 0.00 H new ATOM 0 HD1 HIS A 100 100.022 -13.174 11.015 1.00 0.00 H new ATOM 0 HD2 HIS A 100 99.213 -12.716 6.912 1.00 0.00 H new ATOM 0 HE1 HIS A 100 97.660 -14.056 10.598 1.00 0.00 H new ATOM 1469 N VAL A 101 103.174 -13.823 6.799 1.00 0.00 N ATOM 1470 CA VAL A 101 103.453 -15.109 6.159 1.00 0.00 C ATOM 1471 C VAL A 101 102.944 -16.259 7.024 1.00 0.00 C ATOM 1472 O VAL A 101 103.187 -16.297 8.229 1.00 0.00 O ATOM 1473 CB VAL A 101 104.954 -15.266 5.941 1.00 0.00 C ATOM 1474 CG1 VAL A 101 105.217 -16.506 5.085 1.00 0.00 C ATOM 1475 CG2 VAL A 101 105.496 -14.026 5.228 1.00 0.00 C ATOM 0 H VAL A 101 103.938 -13.459 7.368 1.00 0.00 H new ATOM 0 HA VAL A 101 102.939 -15.134 5.198 1.00 0.00 H new ATOM 0 HB VAL A 101 105.453 -15.378 6.903 1.00 0.00 H new ATOM 0 HG11 VAL A 101 106.290 -16.619 4.928 1.00 0.00 H new ATOM 0 HG12 VAL A 101 104.829 -17.388 5.594 1.00 0.00 H new ATOM 0 HG13 VAL A 101 104.719 -16.395 4.122 1.00 0.00 H new ATOM 0 HG21 VAL A 101 106.569 -14.136 5.071 1.00 0.00 H new ATOM 0 HG22 VAL A 101 104.998 -13.913 4.265 1.00 0.00 H new ATOM 0 HG23 VAL A 101 105.307 -13.143 5.839 1.00 0.00 H new