USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 285 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 NoAdj-H: A 546 HIS HE2 : A 546 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 550 HIS HE2 : A 550 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 519 SER OG : rot 180:sc= 0 USER MOD Single : A 520 SER OG : rot 33:sc= 0.0859 USER MOD Single : A 522 SER OG : rot 180:sc= 0 USER MOD Single : A 523 SER OG : rot 180:sc= 0 USER MOD Single : A 526 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0765) USER MOD Single : A 528 HIS : no HD1:sc= -3.54! C(o=-3.5!,f=-3.5!) USER MOD Single : A 531 ASN : amide:sc= -0.72 K(o=-0.72,f=-2.1) USER MOD Single : A 532 ASN : amide:sc= -0.024 X(o=-0.024,f=-0.32) USER MOD Single : A 535 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 538 SER OG : rot 180:sc= 0 USER MOD Single : A 540 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 541 SER OG : rot 180:sc= 0 USER MOD Single : A 542 GLN : amide:sc= -0.616 K(o=-0.62,f=-2.2!) USER MOD Single : A 547 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 551 THR OG1 : rot 180:sc= 0 USER MOD Single : A 554 SER OG : rot 180:sc= 0 USER MOD Single : A 557 SER OG : rot 180:sc= 0 USER MOD Single : A 558 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 518 -4.971 -17.427 -14.418 1.00 0.00 N ATOM 2 CA GLY A 518 -4.685 -16.643 -13.231 1.00 0.00 C ATOM 3 C GLY A 518 -5.871 -16.562 -12.290 1.00 0.00 C ATOM 4 O GLY A 518 -6.115 -17.481 -11.508 1.00 0.00 O ATOM 0 HA2 GLY A 518 -3.837 -17.082 -12.705 1.00 0.00 H new ATOM 0 HA3 GLY A 518 -4.390 -15.636 -13.527 1.00 0.00 H new ATOM 8 N SER A 519 -6.609 -15.460 -12.365 1.00 0.00 N ATOM 9 CA SER A 519 -7.773 -15.260 -11.509 1.00 0.00 C ATOM 10 C SER A 519 -9.011 -15.915 -12.113 1.00 0.00 C ATOM 11 O SER A 519 -9.593 -15.403 -13.070 1.00 0.00 O ATOM 12 CB SER A 519 -8.025 -13.766 -11.295 1.00 0.00 C ATOM 13 OG SER A 519 -7.328 -13.288 -10.158 1.00 0.00 O ATOM 0 H SER A 519 -6.422 -14.692 -13.009 1.00 0.00 H new ATOM 0 HA SER A 519 -7.569 -15.728 -10.546 1.00 0.00 H new ATOM 0 HB2 SER A 519 -7.710 -13.211 -12.178 1.00 0.00 H new ATOM 0 HB3 SER A 519 -9.093 -13.588 -11.171 1.00 0.00 H new ATOM 0 HG SER A 519 -7.505 -12.331 -10.045 1.00 0.00 H new ATOM 19 N SER A 520 -9.408 -17.050 -11.548 1.00 0.00 N ATOM 20 CA SER A 520 -10.574 -17.779 -12.033 1.00 0.00 C ATOM 21 C SER A 520 -11.465 -18.212 -10.873 1.00 0.00 C ATOM 22 O SER A 520 -11.001 -18.830 -9.915 1.00 0.00 O ATOM 23 CB SER A 520 -10.138 -19.003 -12.840 1.00 0.00 C ATOM 24 OG SER A 520 -9.234 -19.806 -12.101 1.00 0.00 O ATOM 0 H SER A 520 -8.939 -17.485 -10.753 1.00 0.00 H new ATOM 0 HA SER A 520 -11.146 -17.112 -12.679 1.00 0.00 H new ATOM 0 HB2 SER A 520 -11.013 -19.593 -13.113 1.00 0.00 H new ATOM 0 HB3 SER A 520 -9.667 -18.681 -13.769 1.00 0.00 H new ATOM 0 HG SER A 520 -9.454 -19.753 -11.147 1.00 0.00 H new ATOM 30 N GLY A 521 -12.750 -17.881 -10.966 1.00 0.00 N ATOM 31 CA GLY A 521 -13.687 -18.243 -9.918 1.00 0.00 C ATOM 32 C GLY A 521 -14.367 -17.035 -9.306 1.00 0.00 C ATOM 33 O GLY A 521 -13.943 -15.899 -9.523 1.00 0.00 O ATOM 0 H GLY A 521 -13.158 -17.369 -11.748 1.00 0.00 H new ATOM 0 HA2 GLY A 521 -14.443 -18.914 -10.327 1.00 0.00 H new ATOM 0 HA3 GLY A 521 -13.160 -18.794 -9.138 1.00 0.00 H new ATOM 37 N SER A 522 -15.425 -17.278 -8.540 1.00 0.00 N ATOM 38 CA SER A 522 -16.169 -16.200 -7.899 1.00 0.00 C ATOM 39 C SER A 522 -15.409 -15.658 -6.692 1.00 0.00 C ATOM 40 O SER A 522 -14.576 -16.350 -6.107 1.00 0.00 O ATOM 41 CB SER A 522 -17.551 -16.693 -7.466 1.00 0.00 C ATOM 42 OG SER A 522 -17.467 -17.479 -6.290 1.00 0.00 O ATOM 0 H SER A 522 -15.787 -18.212 -8.348 1.00 0.00 H new ATOM 0 HA SER A 522 -16.289 -15.394 -8.623 1.00 0.00 H new ATOM 0 HB2 SER A 522 -18.206 -15.840 -7.291 1.00 0.00 H new ATOM 0 HB3 SER A 522 -17.999 -17.280 -8.268 1.00 0.00 H new ATOM 0 HG SER A 522 -18.363 -17.780 -6.033 1.00 0.00 H new ATOM 48 N SER A 523 -15.702 -14.414 -6.326 1.00 0.00 N ATOM 49 CA SER A 523 -15.044 -13.777 -5.192 1.00 0.00 C ATOM 50 C SER A 523 -15.691 -12.432 -4.874 1.00 0.00 C ATOM 51 O SER A 523 -15.853 -11.585 -5.753 1.00 0.00 O ATOM 52 CB SER A 523 -13.554 -13.583 -5.482 1.00 0.00 C ATOM 53 OG SER A 523 -12.819 -13.413 -4.282 1.00 0.00 O ATOM 0 H SER A 523 -16.390 -13.828 -6.798 1.00 0.00 H new ATOM 0 HA SER A 523 -15.156 -14.429 -4.326 1.00 0.00 H new ATOM 0 HB2 SER A 523 -13.171 -14.445 -6.028 1.00 0.00 H new ATOM 0 HB3 SER A 523 -13.415 -12.713 -6.124 1.00 0.00 H new ATOM 0 HG SER A 523 -11.870 -13.293 -4.494 1.00 0.00 H new ATOM 59 N GLY A 524 -16.058 -12.242 -3.611 1.00 0.00 N ATOM 60 CA GLY A 524 -16.683 -10.999 -3.199 1.00 0.00 C ATOM 61 C GLY A 524 -16.157 -10.498 -1.868 1.00 0.00 C ATOM 62 O GLY A 524 -16.740 -10.772 -0.820 1.00 0.00 O ATOM 0 H GLY A 524 -15.934 -12.927 -2.865 1.00 0.00 H new ATOM 0 HA2 GLY A 524 -16.513 -10.240 -3.962 1.00 0.00 H new ATOM 0 HA3 GLY A 524 -17.761 -11.144 -3.129 1.00 0.00 H new ATOM 66 N GLU A 525 -15.049 -9.763 -1.911 1.00 0.00 N ATOM 67 CA GLU A 525 -14.443 -9.226 -0.698 1.00 0.00 C ATOM 68 C GLU A 525 -13.349 -8.219 -1.037 1.00 0.00 C ATOM 69 O GLU A 525 -12.496 -8.474 -1.888 1.00 0.00 O ATOM 70 CB GLU A 525 -13.864 -10.358 0.154 1.00 0.00 C ATOM 71 CG GLU A 525 -13.647 -9.975 1.608 1.00 0.00 C ATOM 72 CD GLU A 525 -14.940 -9.933 2.399 1.00 0.00 C ATOM 73 OE1 GLU A 525 -15.342 -10.987 2.934 1.00 0.00 O ATOM 74 OE2 GLU A 525 -15.550 -8.846 2.483 1.00 0.00 O ATOM 0 H GLU A 525 -14.554 -9.527 -2.771 1.00 0.00 H new ATOM 0 HA GLU A 525 -15.220 -8.715 -0.130 1.00 0.00 H new ATOM 0 HB2 GLU A 525 -14.536 -11.215 0.109 1.00 0.00 H new ATOM 0 HB3 GLU A 525 -12.914 -10.675 -0.275 1.00 0.00 H new ATOM 0 HG2 GLU A 525 -12.966 -10.689 2.070 1.00 0.00 H new ATOM 0 HG3 GLU A 525 -13.165 -8.999 1.655 1.00 0.00 H new ATOM 81 N LYS A 526 -13.380 -7.072 -0.367 1.00 0.00 N ATOM 82 CA LYS A 526 -12.392 -6.024 -0.595 1.00 0.00 C ATOM 83 C LYS A 526 -11.731 -5.605 0.714 1.00 0.00 C ATOM 84 O LYS A 526 -12.159 -4.647 1.359 1.00 0.00 O ATOM 85 CB LYS A 526 -13.048 -4.811 -1.258 1.00 0.00 C ATOM 86 CG LYS A 526 -13.652 -5.114 -2.619 1.00 0.00 C ATOM 87 CD LYS A 526 -14.660 -4.054 -3.030 1.00 0.00 C ATOM 88 CE LYS A 526 -15.709 -4.620 -3.975 1.00 0.00 C ATOM 89 NZ LYS A 526 -16.691 -5.482 -3.261 1.00 0.00 N ATOM 0 H LYS A 526 -14.080 -6.844 0.339 1.00 0.00 H new ATOM 0 HA LYS A 526 -11.624 -6.422 -1.258 1.00 0.00 H new ATOM 0 HB2 LYS A 526 -13.828 -4.426 -0.601 1.00 0.00 H new ATOM 0 HB3 LYS A 526 -12.305 -4.021 -1.367 1.00 0.00 H new ATOM 0 HG2 LYS A 526 -12.859 -5.172 -3.365 1.00 0.00 H new ATOM 0 HG3 LYS A 526 -14.138 -6.089 -2.593 1.00 0.00 H new ATOM 0 HD2 LYS A 526 -15.148 -3.651 -2.143 1.00 0.00 H new ATOM 0 HD3 LYS A 526 -14.142 -3.226 -3.513 1.00 0.00 H new ATOM 0 HE2 LYS A 526 -16.234 -3.801 -4.467 1.00 0.00 H new ATOM 0 HE3 LYS A 526 -15.218 -5.199 -4.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 526 -17.497 -5.682 -3.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 526 -16.234 -6.376 -2.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 526 -17.028 -4.991 -2.409 1.00 0.00 H new ATOM 103 N LEU A 527 -10.685 -6.327 1.101 1.00 0.00 N ATOM 104 CA LEU A 527 -9.963 -6.030 2.333 1.00 0.00 C ATOM 105 C LEU A 527 -9.167 -4.735 2.199 1.00 0.00 C ATOM 106 O LEU A 527 -9.153 -3.906 3.109 1.00 0.00 O ATOM 107 CB LEU A 527 -9.025 -7.184 2.690 1.00 0.00 C ATOM 108 CG LEU A 527 -9.575 -8.592 2.457 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.598 -9.638 2.972 1.00 0.00 C ATOM 110 CD2 LEU A 527 -10.932 -8.752 3.127 1.00 0.00 C ATOM 0 H LEU A 527 -10.318 -7.123 0.579 1.00 0.00 H new ATOM 0 HA LEU A 527 -10.694 -5.905 3.132 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -8.108 -7.073 2.111 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.751 -7.092 3.741 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.702 -8.739 1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -9.006 -10.634 2.798 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.648 -9.538 2.447 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.439 -9.493 4.041 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -11.308 -9.760 2.951 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -10.830 -8.585 4.199 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.631 -8.026 2.711 1.00 0.00 H new ATOM 122 N HIS A 528 -8.508 -4.568 1.057 1.00 0.00 N ATOM 123 CA HIS A 528 -7.712 -3.372 0.802 1.00 0.00 C ATOM 124 C HIS A 528 -7.975 -2.833 -0.601 1.00 0.00 C ATOM 125 O HIS A 528 -7.462 -3.363 -1.585 1.00 0.00 O ATOM 126 CB HIS A 528 -6.224 -3.679 0.972 1.00 0.00 C ATOM 127 CG HIS A 528 -5.785 -3.744 2.403 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.229 -2.673 3.069 1.00 0.00 N ATOM 129 CD2 HIS A 528 -5.825 -4.761 3.296 1.00 0.00 C ATOM 130 CE1 HIS A 528 -4.944 -3.028 4.309 1.00 0.00 C ATOM 131 NE2 HIS A 528 -5.297 -4.290 4.472 1.00 0.00 N ATOM 0 H HIS A 528 -8.509 -5.245 0.294 1.00 0.00 H new ATOM 0 HA HIS A 528 -8.004 -2.610 1.525 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -6.000 -4.630 0.488 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.643 -2.915 0.457 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -6.202 -5.757 3.116 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -4.498 -2.394 5.061 1.00 0.00 H new ATOM 0 HE2 HIS A 528 -5.194 -4.828 5.333 1.00 0.00 H new ATOM 139 N GLU A 529 -8.779 -1.778 -0.682 1.00 0.00 N ATOM 140 CA GLU A 529 -9.112 -1.169 -1.965 1.00 0.00 C ATOM 141 C GLU A 529 -8.183 0.004 -2.267 1.00 0.00 C ATOM 142 O GLU A 529 -7.691 0.672 -1.357 1.00 0.00 O ATOM 143 CB GLU A 529 -10.567 -0.696 -1.969 1.00 0.00 C ATOM 144 CG GLU A 529 -11.077 -0.307 -3.346 1.00 0.00 C ATOM 145 CD GLU A 529 -12.278 0.616 -3.285 1.00 0.00 C ATOM 146 OE1 GLU A 529 -13.354 0.162 -2.842 1.00 0.00 O ATOM 147 OE2 GLU A 529 -12.142 1.793 -3.679 1.00 0.00 O ATOM 0 H GLU A 529 -9.212 -1.327 0.124 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.982 -1.923 -2.741 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.199 -1.488 -1.567 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.664 0.159 -1.300 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.276 0.182 -3.901 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -11.344 -1.208 -3.898 1.00 0.00 H new ATOM 154 N CYS A 530 -7.948 0.249 -3.552 1.00 0.00 N ATOM 155 CA CYS A 530 -7.079 1.340 -3.976 1.00 0.00 C ATOM 156 C CYS A 530 -7.875 2.628 -4.164 1.00 0.00 C ATOM 157 O CYS A 530 -8.810 2.681 -4.961 1.00 0.00 O ATOM 158 CB CYS A 530 -6.365 0.974 -5.279 1.00 0.00 C ATOM 159 SG CYS A 530 -4.974 2.073 -5.699 1.00 0.00 S ATOM 0 H CYS A 530 -8.348 -0.294 -4.318 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.336 1.504 -3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -5.996 -0.049 -5.204 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -7.088 0.993 -6.095 1.00 0.00 H new ATOM 164 N ASN A 531 -7.495 3.665 -3.425 1.00 0.00 N ATOM 165 CA ASN A 531 -8.174 4.953 -3.510 1.00 0.00 C ATOM 166 C ASN A 531 -7.618 5.786 -4.661 1.00 0.00 C ATOM 167 O ASN A 531 -7.584 7.013 -4.593 1.00 0.00 O ATOM 168 CB ASN A 531 -8.024 5.719 -2.194 1.00 0.00 C ATOM 169 CG ASN A 531 -8.800 7.023 -2.192 1.00 0.00 C ATOM 170 OD1 ASN A 531 -9.705 7.220 -3.002 1.00 0.00 O ATOM 171 ND2 ASN A 531 -8.446 7.920 -1.279 1.00 0.00 N ATOM 0 H ASN A 531 -6.721 3.639 -2.761 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.232 4.767 -3.697 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -8.369 5.093 -1.371 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -6.969 5.927 -2.016 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -8.931 8.816 -1.229 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -7.689 7.713 -0.627 1.00 0.00 H new ATOM 178 N ASN A 532 -7.185 5.107 -5.719 1.00 0.00 N ATOM 179 CA ASN A 532 -6.632 5.784 -6.887 1.00 0.00 C ATOM 180 C ASN A 532 -7.340 5.337 -8.162 1.00 0.00 C ATOM 181 O ASN A 532 -7.820 6.162 -8.940 1.00 0.00 O ATOM 182 CB ASN A 532 -5.131 5.505 -6.999 1.00 0.00 C ATOM 183 CG ASN A 532 -4.296 6.522 -6.245 1.00 0.00 C ATOM 184 OD1 ASN A 532 -4.495 7.729 -6.381 1.00 0.00 O ATOM 185 ND2 ASN A 532 -3.355 6.036 -5.444 1.00 0.00 N ATOM 0 H ASN A 532 -7.206 4.090 -5.791 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.789 6.856 -6.763 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.920 4.508 -6.613 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.841 5.508 -8.050 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -2.762 6.671 -4.910 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -3.226 5.028 -5.362 1.00 0.00 H new ATOM 192 N CYS A 533 -7.404 4.026 -8.368 1.00 0.00 N ATOM 193 CA CYS A 533 -8.054 3.468 -9.548 1.00 0.00 C ATOM 194 C CYS A 533 -9.356 2.768 -9.171 1.00 0.00 C ATOM 195 O CYS A 533 -10.396 2.993 -9.790 1.00 0.00 O ATOM 196 CB CYS A 533 -7.119 2.483 -10.253 1.00 0.00 C ATOM 197 SG CYS A 533 -6.554 1.109 -9.199 1.00 0.00 S ATOM 0 H CYS A 533 -7.014 3.330 -7.733 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.286 4.289 -10.227 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.631 2.072 -11.123 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.248 3.026 -10.622 1.00 0.00 H new ATOM 202 N GLY A 534 -9.292 1.918 -8.151 1.00 0.00 N ATOM 203 CA GLY A 534 -10.472 1.199 -7.709 1.00 0.00 C ATOM 204 C GLY A 534 -10.251 -0.299 -7.652 1.00 0.00 C ATOM 205 O GLY A 534 -11.173 -1.081 -7.884 1.00 0.00 O ATOM 0 H GLY A 534 -8.444 1.715 -7.623 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.764 1.558 -6.722 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.300 1.416 -8.384 1.00 0.00 H new ATOM 209 N LYS A 535 -9.023 -0.703 -7.343 1.00 0.00 N ATOM 210 CA LYS A 535 -8.681 -2.118 -7.256 1.00 0.00 C ATOM 211 C LYS A 535 -8.817 -2.623 -5.824 1.00 0.00 C ATOM 212 O LYS A 535 -9.178 -1.869 -4.921 1.00 0.00 O ATOM 213 CB LYS A 535 -7.254 -2.350 -7.758 1.00 0.00 C ATOM 214 CG LYS A 535 -7.172 -2.640 -9.246 1.00 0.00 C ATOM 215 CD LYS A 535 -5.904 -3.399 -9.598 1.00 0.00 C ATOM 216 CE LYS A 535 -6.057 -4.167 -10.902 1.00 0.00 C ATOM 217 NZ LYS A 535 -6.227 -3.255 -12.066 1.00 0.00 N ATOM 0 H LYS A 535 -8.247 -0.070 -7.149 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.376 -2.674 -7.885 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.652 -1.470 -7.534 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.816 -3.184 -7.209 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -8.042 -3.221 -9.553 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.202 -1.703 -9.802 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -5.072 -2.700 -9.682 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -5.658 -4.092 -8.793 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -5.180 -4.796 -11.058 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -6.918 -4.832 -10.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -6.328 -3.817 -12.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -7.078 -2.673 -11.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -5.394 -2.637 -12.148 1.00 0.00 H new ATOM 231 N ALA A 536 -8.523 -3.904 -5.623 1.00 0.00 N ATOM 232 CA ALA A 536 -8.609 -4.509 -4.299 1.00 0.00 C ATOM 233 C ALA A 536 -7.586 -5.629 -4.140 1.00 0.00 C ATOM 234 O ALA A 536 -7.319 -6.377 -5.081 1.00 0.00 O ATOM 235 CB ALA A 536 -10.015 -5.035 -4.050 1.00 0.00 C ATOM 0 H ALA A 536 -8.223 -4.542 -6.360 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.385 -3.740 -3.559 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.065 -5.484 -3.058 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -10.728 -4.213 -4.112 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.261 -5.786 -4.801 1.00 0.00 H new ATOM 241 N PHE A 537 -7.017 -5.738 -2.944 1.00 0.00 N ATOM 242 CA PHE A 537 -6.022 -6.766 -2.663 1.00 0.00 C ATOM 243 C PHE A 537 -6.206 -7.330 -1.257 1.00 0.00 C ATOM 244 O PHE A 537 -5.867 -6.682 -0.267 1.00 0.00 O ATOM 245 CB PHE A 537 -4.610 -6.195 -2.815 1.00 0.00 C ATOM 246 CG PHE A 537 -4.389 -5.482 -4.118 1.00 0.00 C ATOM 247 CD1 PHE A 537 -4.978 -4.251 -4.358 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.593 -6.043 -5.104 1.00 0.00 C ATOM 249 CE1 PHE A 537 -4.777 -3.594 -5.557 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.387 -5.390 -6.304 1.00 0.00 C ATOM 251 CZ PHE A 537 -3.980 -4.163 -6.531 1.00 0.00 C ATOM 0 H PHE A 537 -7.228 -5.128 -2.155 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.158 -7.575 -3.381 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.416 -5.504 -1.995 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -3.887 -7.006 -2.727 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.601 -3.800 -3.600 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.128 -7.002 -4.932 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.243 -2.636 -5.732 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -2.763 -5.838 -7.063 1.00 0.00 H new ATOM 0 HZ PHE A 537 -3.821 -3.650 -7.468 1.00 0.00 H new ATOM 261 N SER A 538 -6.744 -8.543 -1.178 1.00 0.00 N ATOM 262 CA SER A 538 -6.978 -9.194 0.106 1.00 0.00 C ATOM 263 C SER A 538 -5.840 -8.900 1.078 1.00 0.00 C ATOM 264 O SER A 538 -6.055 -8.775 2.284 1.00 0.00 O ATOM 265 CB SER A 538 -7.125 -10.705 -0.084 1.00 0.00 C ATOM 266 OG SER A 538 -8.408 -11.033 -0.589 1.00 0.00 O ATOM 0 H SER A 538 -7.026 -9.095 -1.988 1.00 0.00 H new ATOM 0 HA SER A 538 -7.902 -8.797 0.525 1.00 0.00 H new ATOM 0 HB2 SER A 538 -6.358 -11.065 -0.770 1.00 0.00 H new ATOM 0 HB3 SER A 538 -6.965 -11.212 0.868 1.00 0.00 H new ATOM 0 HG SER A 538 -8.476 -12.004 -0.703 1.00 0.00 H new ATOM 272 N PHE A 539 -4.627 -8.792 0.545 1.00 0.00 N ATOM 273 CA PHE A 539 -3.454 -8.514 1.365 1.00 0.00 C ATOM 274 C PHE A 539 -3.105 -7.029 1.330 1.00 0.00 C ATOM 275 O PHE A 539 -3.178 -6.386 0.283 1.00 0.00 O ATOM 276 CB PHE A 539 -2.260 -9.341 0.881 1.00 0.00 C ATOM 277 CG PHE A 539 -2.170 -10.695 1.524 1.00 0.00 C ATOM 278 CD1 PHE A 539 -1.520 -10.859 2.736 1.00 0.00 C ATOM 279 CD2 PHE A 539 -2.734 -11.805 0.915 1.00 0.00 C ATOM 280 CE1 PHE A 539 -1.435 -12.104 3.331 1.00 0.00 C ATOM 281 CE2 PHE A 539 -2.653 -13.052 1.504 1.00 0.00 C ATOM 282 CZ PHE A 539 -2.001 -13.202 2.713 1.00 0.00 C ATOM 0 H PHE A 539 -4.431 -8.893 -0.451 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.687 -8.790 2.393 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.328 -9.464 -0.200 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.341 -8.790 1.082 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -1.074 -10.004 3.222 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -3.243 -11.694 -0.031 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -0.927 -12.218 4.277 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -3.099 -13.909 1.020 1.00 0.00 H new ATOM 0 HZ PHE A 539 -1.934 -14.176 3.174 1.00 0.00 H new ATOM 292 N LYS A 540 -2.727 -6.489 2.484 1.00 0.00 N ATOM 293 CA LYS A 540 -2.366 -5.080 2.588 1.00 0.00 C ATOM 294 C LYS A 540 -1.117 -4.776 1.767 1.00 0.00 C ATOM 295 O LYS A 540 -1.128 -3.898 0.905 1.00 0.00 O ATOM 296 CB LYS A 540 -2.132 -4.700 4.052 1.00 0.00 C ATOM 297 CG LYS A 540 -1.684 -3.261 4.242 1.00 0.00 C ATOM 298 CD LYS A 540 -1.105 -3.036 5.629 1.00 0.00 C ATOM 299 CE LYS A 540 -0.629 -1.602 5.808 1.00 0.00 C ATOM 300 NZ LYS A 540 0.378 -1.484 6.899 1.00 0.00 N ATOM 0 H LYS A 540 -2.663 -7.006 3.361 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.192 -4.489 2.192 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -3.053 -4.862 4.613 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.379 -5.365 4.476 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -0.937 -3.009 3.489 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.530 -2.592 4.087 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -1.859 -3.267 6.381 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -0.272 -3.720 5.792 1.00 0.00 H new ATOM 0 HE2 LYS A 540 -0.196 -1.244 4.874 1.00 0.00 H new ATOM 0 HE3 LYS A 540 -1.482 -0.961 6.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 0.677 -0.492 6.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 -0.043 -1.802 7.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 1.204 -2.076 6.675 1.00 0.00 H new ATOM 314 N SER A 541 -0.042 -5.509 2.040 1.00 0.00 N ATOM 315 CA SER A 541 1.216 -5.316 1.328 1.00 0.00 C ATOM 316 C SER A 541 0.988 -5.292 -0.180 1.00 0.00 C ATOM 317 O SER A 541 1.445 -4.383 -0.873 1.00 0.00 O ATOM 318 CB SER A 541 2.206 -6.425 1.688 1.00 0.00 C ATOM 319 OG SER A 541 2.776 -6.204 2.966 1.00 0.00 O ATOM 0 H SER A 541 -0.017 -6.242 2.749 1.00 0.00 H new ATOM 0 HA SER A 541 1.632 -4.355 1.631 1.00 0.00 H new ATOM 0 HB2 SER A 541 1.698 -7.389 1.675 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.995 -6.470 0.937 1.00 0.00 H new ATOM 0 HG SER A 541 3.404 -6.927 3.174 1.00 0.00 H new ATOM 325 N GLN A 542 0.279 -6.298 -0.681 1.00 0.00 N ATOM 326 CA GLN A 542 -0.010 -6.394 -2.107 1.00 0.00 C ATOM 327 C GLN A 542 -0.508 -5.059 -2.653 1.00 0.00 C ATOM 328 O GLN A 542 0.048 -4.522 -3.611 1.00 0.00 O ATOM 329 CB GLN A 542 -1.050 -7.485 -2.367 1.00 0.00 C ATOM 330 CG GLN A 542 -0.568 -8.882 -2.011 1.00 0.00 C ATOM 331 CD GLN A 542 -1.447 -9.969 -2.597 1.00 0.00 C ATOM 332 OE1 GLN A 542 -2.297 -9.705 -3.448 1.00 0.00 O ATOM 333 NE2 GLN A 542 -1.246 -11.201 -2.144 1.00 0.00 N ATOM 0 H GLN A 542 -0.106 -7.058 -0.121 1.00 0.00 H new ATOM 0 HA GLN A 542 0.915 -6.654 -2.622 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -1.949 -7.263 -1.793 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.331 -7.464 -3.420 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.453 -9.013 -2.370 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.540 -8.987 -0.926 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -0.530 -11.374 -1.438 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -1.807 -11.974 -2.502 1.00 0.00 H new ATOM 342 N LEU A 543 -1.559 -4.530 -2.036 1.00 0.00 N ATOM 343 CA LEU A 543 -2.133 -3.257 -2.460 1.00 0.00 C ATOM 344 C LEU A 543 -1.057 -2.182 -2.565 1.00 0.00 C ATOM 345 O LEU A 543 -0.988 -1.454 -3.555 1.00 0.00 O ATOM 346 CB LEU A 543 -3.219 -2.814 -1.478 1.00 0.00 C ATOM 347 CG LEU A 543 -3.712 -1.374 -1.629 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.517 -1.216 -2.910 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.544 -0.966 -0.421 1.00 0.00 C ATOM 0 H LEU A 543 -2.031 -4.962 -1.241 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.577 -3.397 -3.446 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.073 -3.483 -1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -2.839 -2.943 -0.464 1.00 0.00 H new ATOM 0 HG LEU A 543 -2.844 -0.718 -1.687 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -4.859 -0.185 -3.000 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -3.891 -1.467 -3.766 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.379 -1.883 -2.883 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -4.887 0.061 -0.545 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.406 -1.628 -0.332 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -3.936 -1.039 0.481 1.00 0.00 H new ATOM 361 N ILE A 544 -0.218 -2.090 -1.539 1.00 0.00 N ATOM 362 CA ILE A 544 0.858 -1.106 -1.518 1.00 0.00 C ATOM 363 C ILE A 544 1.788 -1.283 -2.713 1.00 0.00 C ATOM 364 O ILE A 544 2.281 -0.306 -3.278 1.00 0.00 O ATOM 365 CB ILE A 544 1.683 -1.202 -0.221 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.766 -1.113 1.000 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.735 -0.104 -0.181 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.459 -1.448 2.302 1.00 0.00 C ATOM 0 H ILE A 544 -0.262 -2.685 -0.711 1.00 0.00 H new ATOM 0 HA ILE A 544 0.388 -0.124 -1.569 1.00 0.00 H new ATOM 0 HB ILE A 544 2.191 -2.166 -0.201 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.357 -0.105 1.064 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.077 -1.790 0.862 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.310 -0.185 0.741 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.403 -0.209 -1.036 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.246 0.870 -0.220 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.749 -1.364 3.124 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.844 -2.467 2.258 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.285 -0.755 2.464 1.00 0.00 H new ATOM 380 N ILE A 545 2.021 -2.534 -3.094 1.00 0.00 N ATOM 381 CA ILE A 545 2.890 -2.838 -4.225 1.00 0.00 C ATOM 382 C ILE A 545 2.270 -2.368 -5.536 1.00 0.00 C ATOM 383 O ILE A 545 2.975 -1.934 -6.448 1.00 0.00 O ATOM 384 CB ILE A 545 3.182 -4.347 -4.320 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.864 -4.838 -3.041 1.00 0.00 C ATOM 386 CG2 ILE A 545 4.048 -4.644 -5.536 1.00 0.00 C ATOM 387 CD1 ILE A 545 3.895 -6.345 -2.913 1.00 0.00 C ATOM 0 H ILE A 545 1.621 -3.353 -2.637 1.00 0.00 H new ATOM 0 HA ILE A 545 3.826 -2.305 -4.057 1.00 0.00 H new ATOM 0 HB ILE A 545 2.237 -4.878 -4.433 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.885 -4.458 -3.015 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.346 -4.419 -2.179 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.246 -5.715 -5.589 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.528 -4.326 -6.440 1.00 0.00 H new ATOM 0 HG23 ILE A 545 4.991 -4.105 -5.451 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.393 -6.621 -1.983 1.00 0.00 H new ATOM 0 HD12 ILE A 545 2.876 -6.731 -2.907 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.439 -6.771 -3.756 1.00 0.00 H new ATOM 399 N HIS A 546 0.947 -2.457 -5.624 1.00 0.00 N ATOM 400 CA HIS A 546 0.230 -2.038 -6.824 1.00 0.00 C ATOM 401 C HIS A 546 0.237 -0.518 -6.958 1.00 0.00 C ATOM 402 O HIS A 546 0.599 0.020 -8.004 1.00 0.00 O ATOM 403 CB HIS A 546 -1.209 -2.553 -6.790 1.00 0.00 C ATOM 404 CG HIS A 546 -2.167 -1.703 -7.566 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.297 -1.774 -8.937 1.00 0.00 N ATOM 406 CD2 HIS A 546 -3.047 -0.759 -7.155 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.214 -0.910 -9.336 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.685 -0.282 -8.274 1.00 0.00 N ATOM 0 H HIS A 546 0.349 -2.815 -4.879 1.00 0.00 H new ATOM 0 HA HIS A 546 0.739 -2.463 -7.689 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.233 -3.568 -7.187 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.542 -2.608 -5.754 1.00 0.00 H new ATOM 0 HD1 HIS A 546 -1.768 -2.396 -9.548 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.216 -0.441 -6.137 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.525 -0.745 -10.357 1.00 0.00 H new ATOM 416 N GLN A 547 -0.167 0.167 -5.893 1.00 0.00 N ATOM 417 CA GLN A 547 -0.209 1.624 -5.893 1.00 0.00 C ATOM 418 C GLN A 547 1.076 2.205 -6.474 1.00 0.00 C ATOM 419 O GLN A 547 1.102 3.350 -6.926 1.00 0.00 O ATOM 420 CB GLN A 547 -0.425 2.150 -4.473 1.00 0.00 C ATOM 421 CG GLN A 547 -1.861 2.026 -3.990 1.00 0.00 C ATOM 422 CD GLN A 547 -1.997 2.258 -2.498 1.00 0.00 C ATOM 423 OE1 GLN A 547 -1.034 2.627 -1.825 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.197 2.042 -1.972 1.00 0.00 N ATOM 0 H GLN A 547 -0.470 -0.264 -5.019 1.00 0.00 H new ATOM 0 HA GLN A 547 -1.044 1.938 -6.519 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.228 1.606 -3.790 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.126 3.197 -4.433 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.483 2.744 -4.524 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.238 1.033 -4.235 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -3.967 1.737 -2.567 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.349 2.181 -0.973 1.00 0.00 H new ATOM 433 N ARG A 548 2.140 1.409 -6.457 1.00 0.00 N ATOM 434 CA ARG A 548 3.429 1.846 -6.980 1.00 0.00 C ATOM 435 C ARG A 548 3.278 2.431 -8.381 1.00 0.00 C ATOM 436 O ARG A 548 4.098 3.239 -8.819 1.00 0.00 O ATOM 437 CB ARG A 548 4.415 0.676 -7.008 1.00 0.00 C ATOM 438 CG ARG A 548 4.748 0.127 -5.630 1.00 0.00 C ATOM 439 CD ARG A 548 5.838 -0.931 -5.701 1.00 0.00 C ATOM 440 NE ARG A 548 7.172 -0.351 -5.571 1.00 0.00 N ATOM 441 CZ ARG A 548 7.635 0.185 -4.447 1.00 0.00 C ATOM 442 NH1 ARG A 548 6.874 0.214 -3.361 1.00 0.00 N ATOM 443 NH2 ARG A 548 8.860 0.693 -4.408 1.00 0.00 N ATOM 0 H ARG A 548 2.135 0.459 -6.087 1.00 0.00 H new ATOM 0 HA ARG A 548 3.816 2.623 -6.321 1.00 0.00 H new ATOM 0 HB2 ARG A 548 3.998 -0.125 -7.618 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.336 0.999 -7.493 1.00 0.00 H new ATOM 0 HG2 ARG A 548 5.071 0.941 -4.981 1.00 0.00 H new ATOM 0 HG3 ARG A 548 3.852 -0.302 -5.181 1.00 0.00 H new ATOM 0 HD2 ARG A 548 5.683 -1.665 -4.910 1.00 0.00 H new ATOM 0 HD3 ARG A 548 5.765 -1.464 -6.649 1.00 0.00 H new ATOM 0 HE ARG A 548 7.782 -0.358 -6.388 1.00 0.00 H new ATOM 0 HH11 ARG A 548 5.932 -0.176 -3.388 1.00 0.00 H new ATOM 0 HH12 ARG A 548 7.231 0.626 -2.499 1.00 0.00 H new ATOM 0 HH21 ARG A 548 9.447 0.672 -5.242 1.00 0.00 H new ATOM 0 HH22 ARG A 548 9.214 1.104 -3.544 1.00 0.00 H new ATOM 457 N ILE A 549 2.225 2.018 -9.078 1.00 0.00 N ATOM 458 CA ILE A 549 1.966 2.501 -10.428 1.00 0.00 C ATOM 459 C ILE A 549 1.451 3.937 -10.409 1.00 0.00 C ATOM 460 O ILE A 549 1.704 4.711 -11.333 1.00 0.00 O ATOM 461 CB ILE A 549 0.943 1.611 -11.159 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.452 1.802 -10.560 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.363 0.151 -11.083 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.540 1.078 -11.320 1.00 0.00 C ATOM 0 H ILE A 549 1.537 1.350 -8.730 1.00 0.00 H new ATOM 0 HA ILE A 549 2.915 2.464 -10.963 1.00 0.00 H new ATOM 0 HB ILE A 549 0.910 1.906 -12.208 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.446 1.452 -9.528 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.685 2.867 -10.534 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.631 -0.466 -11.604 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.340 0.028 -11.552 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.420 -0.157 -10.039 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.501 1.258 -10.839 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.573 1.445 -12.346 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.331 0.008 -11.324 1.00 0.00 H new ATOM 476 N HIS A 550 0.730 4.287 -9.349 1.00 0.00 N ATOM 477 CA HIS A 550 0.181 5.631 -9.208 1.00 0.00 C ATOM 478 C HIS A 550 1.259 6.613 -8.758 1.00 0.00 C ATOM 479 O HIS A 550 1.507 7.623 -9.417 1.00 0.00 O ATOM 480 CB HIS A 550 -0.974 5.630 -8.206 1.00 0.00 C ATOM 481 CG HIS A 550 -2.101 4.722 -8.593 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.758 4.811 -9.802 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.686 3.702 -7.923 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.699 3.885 -9.858 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.676 3.199 -8.730 1.00 0.00 N ATOM 0 H HIS A 550 0.512 3.659 -8.575 1.00 0.00 H new ATOM 0 HA HIS A 550 -0.192 5.949 -10.181 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.596 5.330 -7.228 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.356 6.646 -8.103 1.00 0.00 H new ATOM 0 HD1 HIS A 550 -2.550 5.486 -10.538 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.423 3.349 -6.937 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.372 3.718 -10.686 1.00 0.00 H new ATOM 493 N THR A 551 1.896 6.310 -7.631 1.00 0.00 N ATOM 494 CA THR A 551 2.945 7.166 -7.093 1.00 0.00 C ATOM 495 C THR A 551 4.106 7.296 -8.073 1.00 0.00 C ATOM 496 O THR A 551 4.693 8.368 -8.215 1.00 0.00 O ATOM 497 CB THR A 551 3.478 6.626 -5.752 1.00 0.00 C ATOM 498 OG1 THR A 551 4.315 7.606 -5.127 1.00 0.00 O ATOM 499 CG2 THR A 551 4.264 5.340 -5.961 1.00 0.00 C ATOM 0 H THR A 551 1.703 5.478 -7.073 1.00 0.00 H new ATOM 0 HA THR A 551 2.499 8.147 -6.930 1.00 0.00 H new ATOM 0 HB THR A 551 2.626 6.412 -5.107 1.00 0.00 H new ATOM 0 HG1 THR A 551 4.648 7.256 -4.275 1.00 0.00 H new ATOM 0 HG21 THR A 551 4.630 4.977 -5.001 1.00 0.00 H new ATOM 0 HG22 THR A 551 3.617 4.587 -6.410 1.00 0.00 H new ATOM 0 HG23 THR A 551 5.109 5.533 -6.622 1.00 0.00 H new ATOM 507 N GLY A 552 4.431 6.198 -8.747 1.00 0.00 N ATOM 508 CA GLY A 552 5.520 6.211 -9.706 1.00 0.00 C ATOM 509 C GLY A 552 6.573 5.163 -9.403 1.00 0.00 C ATOM 510 O GLY A 552 7.258 5.240 -8.384 1.00 0.00 O ATOM 0 H GLY A 552 3.960 5.299 -8.646 1.00 0.00 H new ATOM 0 HA2 GLY A 552 5.121 6.042 -10.706 1.00 0.00 H new ATOM 0 HA3 GLY A 552 5.984 7.197 -9.710 1.00 0.00 H new ATOM 514 N GLU A 553 6.699 4.180 -10.289 1.00 0.00 N ATOM 515 CA GLU A 553 7.674 3.111 -10.109 1.00 0.00 C ATOM 516 C GLU A 553 8.354 2.766 -11.431 1.00 0.00 C ATOM 517 O GLU A 553 7.836 3.070 -12.505 1.00 0.00 O ATOM 518 CB GLU A 553 6.998 1.866 -9.530 1.00 0.00 C ATOM 519 CG GLU A 553 5.834 1.362 -10.367 1.00 0.00 C ATOM 520 CD GLU A 553 6.275 0.430 -11.479 1.00 0.00 C ATOM 521 OE1 GLU A 553 7.167 -0.408 -11.231 1.00 0.00 O ATOM 522 OE2 GLU A 553 5.729 0.539 -12.597 1.00 0.00 O ATOM 0 H GLU A 553 6.139 4.102 -11.138 1.00 0.00 H new ATOM 0 HA GLU A 553 8.434 3.461 -9.410 1.00 0.00 H new ATOM 0 HB2 GLU A 553 7.738 1.071 -9.436 1.00 0.00 H new ATOM 0 HB3 GLU A 553 6.642 2.090 -8.525 1.00 0.00 H new ATOM 0 HG2 GLU A 553 5.126 0.842 -9.722 1.00 0.00 H new ATOM 0 HG3 GLU A 553 5.307 2.213 -10.799 1.00 0.00 H new ATOM 529 N SER A 554 9.517 2.129 -11.343 1.00 0.00 N ATOM 530 CA SER A 554 10.271 1.747 -12.531 1.00 0.00 C ATOM 531 C SER A 554 10.715 0.289 -12.447 1.00 0.00 C ATOM 532 O SER A 554 11.670 -0.041 -11.745 1.00 0.00 O ATOM 533 CB SER A 554 11.491 2.654 -12.701 1.00 0.00 C ATOM 534 OG SER A 554 12.360 2.157 -13.704 1.00 0.00 O ATOM 0 H SER A 554 9.958 1.867 -10.461 1.00 0.00 H new ATOM 0 HA SER A 554 9.619 1.861 -13.397 1.00 0.00 H new ATOM 0 HB2 SER A 554 11.166 3.661 -12.963 1.00 0.00 H new ATOM 0 HB3 SER A 554 12.027 2.729 -11.755 1.00 0.00 H new ATOM 0 HG SER A 554 13.131 2.755 -13.795 1.00 0.00 H new ATOM 540 N GLY A 555 10.012 -0.579 -13.168 1.00 0.00 N ATOM 541 CA GLY A 555 10.347 -1.991 -13.161 1.00 0.00 C ATOM 542 C GLY A 555 11.273 -2.373 -14.299 1.00 0.00 C ATOM 543 O GLY A 555 11.166 -1.859 -15.413 1.00 0.00 O ATOM 0 H GLY A 555 9.217 -0.330 -13.756 1.00 0.00 H new ATOM 0 HA2 GLY A 555 10.819 -2.245 -12.212 1.00 0.00 H new ATOM 0 HA3 GLY A 555 9.432 -2.579 -13.229 1.00 0.00 H new ATOM 547 N PRO A 556 12.208 -3.294 -14.024 1.00 0.00 N ATOM 548 CA PRO A 556 13.175 -3.763 -15.020 1.00 0.00 C ATOM 549 C PRO A 556 12.522 -4.610 -16.108 1.00 0.00 C ATOM 550 O PRO A 556 12.936 -4.575 -17.266 1.00 0.00 O ATOM 551 CB PRO A 556 14.150 -4.609 -14.197 1.00 0.00 C ATOM 552 CG PRO A 556 13.359 -5.061 -13.019 1.00 0.00 C ATOM 553 CD PRO A 556 12.393 -3.948 -12.717 1.00 0.00 C ATOM 0 HA PRO A 556 13.649 -2.936 -15.549 1.00 0.00 H new ATOM 0 HB2 PRO A 556 14.522 -5.457 -14.773 1.00 0.00 H new ATOM 0 HB3 PRO A 556 15.019 -4.026 -13.890 1.00 0.00 H new ATOM 0 HG2 PRO A 556 12.830 -5.989 -13.237 1.00 0.00 H new ATOM 0 HG3 PRO A 556 14.008 -5.257 -12.165 1.00 0.00 H new ATOM 0 HD2 PRO A 556 11.452 -4.329 -12.321 1.00 0.00 H new ATOM 0 HD3 PRO A 556 12.794 -3.258 -11.975 1.00 0.00 H new ATOM 561 N SER A 557 11.500 -5.369 -15.726 1.00 0.00 N ATOM 562 CA SER A 557 10.792 -6.227 -16.669 1.00 0.00 C ATOM 563 C SER A 557 9.301 -5.901 -16.686 1.00 0.00 C ATOM 564 O SER A 557 8.684 -5.824 -17.748 1.00 0.00 O ATOM 565 CB SER A 557 11.000 -7.699 -16.307 1.00 0.00 C ATOM 566 OG SER A 557 10.898 -8.525 -17.454 1.00 0.00 O ATOM 0 H SER A 557 11.144 -5.407 -14.771 1.00 0.00 H new ATOM 0 HA SER A 557 11.198 -6.044 -17.664 1.00 0.00 H new ATOM 0 HB2 SER A 557 11.980 -7.829 -15.847 1.00 0.00 H new ATOM 0 HB3 SER A 557 10.258 -8.004 -15.568 1.00 0.00 H new ATOM 0 HG SER A 557 11.036 -9.460 -17.197 1.00 0.00 H new ATOM 572 N SER A 558 8.730 -5.713 -15.501 1.00 0.00 N ATOM 573 CA SER A 558 7.311 -5.400 -15.378 1.00 0.00 C ATOM 574 C SER A 558 7.069 -3.902 -15.540 1.00 0.00 C ATOM 575 O SER A 558 7.994 -3.098 -15.437 1.00 0.00 O ATOM 576 CB SER A 558 6.779 -5.870 -14.023 1.00 0.00 C ATOM 577 OG SER A 558 6.606 -7.276 -14.003 1.00 0.00 O ATOM 0 H SER A 558 9.228 -5.772 -14.613 1.00 0.00 H new ATOM 0 HA SER A 558 6.779 -5.925 -16.171 1.00 0.00 H new ATOM 0 HB2 SER A 558 7.471 -5.574 -13.235 1.00 0.00 H new ATOM 0 HB3 SER A 558 5.828 -5.380 -13.812 1.00 0.00 H new ATOM 0 HG SER A 558 6.267 -7.551 -13.126 1.00 0.00 H new ATOM 583 N GLY A 559 5.816 -3.535 -15.793 1.00 0.00 N ATOM 584 CA GLY A 559 5.474 -2.135 -15.965 1.00 0.00 C ATOM 585 C GLY A 559 4.523 -1.635 -14.896 1.00 0.00 C ATOM 586 O GLY A 559 3.745 -0.711 -15.131 1.00 0.00 O ATOM 0 H GLY A 559 5.032 -4.182 -15.882 1.00 0.00 H new ATOM 0 HA2 GLY A 559 6.385 -1.537 -15.945 1.00 0.00 H new ATOM 0 HA3 GLY A 559 5.020 -1.993 -16.946 1.00 0.00 H new TER 590 GLY A 559 HETATM 591 ZN ZN A 201 -4.575 1.601 -8.008 1.00 0.00 ZN