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 180:sc= 0 USER MOD Single : A 522 SER OG : rot 24:sc= 0.885 USER MOD Single : A 523 SER OG : rot 180:sc= 0 USER MOD Single : A 526 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 528 HIS : no HD1:sc= -3.5! C(o=-3.5!,f=-3.7!) USER MOD Single : A 531 ASN : amide:sc= -0.359 X(o=-0.36,f=-0.54) USER MOD Single : A 532 ASN : amide:sc= -3.61! C(o=-3.6!,f=-2.1!) USER MOD Single : A 535 LYS NZ :NH3+ -146:sc= 0.808 (180deg=-0.38) 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 K(o=0,f=-0.67) USER MOD Single : A 547 GLN : amide:sc= -0.0614 K(o=-0.061,f=-0.82) USER MOD Single : A 551 THR OG1 : rot 180:sc= -0.182 USER MOD Single : A 554 SER OG : rot -24:sc= 0.213 USER MOD Single : A 557 SER OG : rot -3:sc= 0.553 USER MOD Single : A 558 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 518 -19.212 -8.752 -21.185 1.00 0.00 N ATOM 2 CA GLY A 518 -20.074 -8.743 -20.018 1.00 0.00 C ATOM 3 C GLY A 518 -19.354 -8.276 -18.769 1.00 0.00 C ATOM 4 O GLY A 518 -18.134 -8.400 -18.664 1.00 0.00 O ATOM 0 HA2 GLY A 518 -20.928 -8.092 -20.206 1.00 0.00 H new ATOM 0 HA3 GLY A 518 -20.468 -9.746 -19.853 1.00 0.00 H new ATOM 8 N SER A 519 -20.111 -7.735 -17.819 1.00 0.00 N ATOM 9 CA SER A 519 -19.537 -7.242 -16.573 1.00 0.00 C ATOM 10 C SER A 519 -19.505 -8.342 -15.516 1.00 0.00 C ATOM 11 O SER A 519 -20.436 -8.484 -14.724 1.00 0.00 O ATOM 12 CB SER A 519 -20.338 -6.046 -16.056 1.00 0.00 C ATOM 13 OG SER A 519 -20.421 -5.025 -17.035 1.00 0.00 O ATOM 0 H SER A 519 -21.123 -7.627 -17.889 1.00 0.00 H new ATOM 0 HA SER A 519 -18.513 -6.926 -16.774 1.00 0.00 H new ATOM 0 HB2 SER A 519 -21.341 -6.369 -15.778 1.00 0.00 H new ATOM 0 HB3 SER A 519 -19.868 -5.652 -15.155 1.00 0.00 H new ATOM 0 HG SER A 519 -20.939 -4.273 -16.680 1.00 0.00 H new ATOM 19 N SER A 520 -18.426 -9.119 -15.512 1.00 0.00 N ATOM 20 CA SER A 520 -18.273 -10.209 -14.556 1.00 0.00 C ATOM 21 C SER A 520 -16.822 -10.335 -14.103 1.00 0.00 C ATOM 22 O SER A 520 -15.937 -10.650 -14.897 1.00 0.00 O ATOM 23 CB SER A 520 -18.742 -11.527 -15.175 1.00 0.00 C ATOM 24 OG SER A 520 -18.721 -12.575 -14.221 1.00 0.00 O ATOM 0 H SER A 520 -17.645 -9.014 -16.160 1.00 0.00 H new ATOM 0 HA SER A 520 -18.889 -9.985 -13.685 1.00 0.00 H new ATOM 0 HB2 SER A 520 -19.752 -11.409 -15.568 1.00 0.00 H new ATOM 0 HB3 SER A 520 -18.101 -11.785 -16.018 1.00 0.00 H new ATOM 0 HG SER A 520 -19.027 -13.406 -14.641 1.00 0.00 H new ATOM 30 N GLY A 521 -16.586 -10.085 -12.818 1.00 0.00 N ATOM 31 CA GLY A 521 -15.241 -10.174 -12.280 1.00 0.00 C ATOM 32 C GLY A 521 -15.055 -11.382 -11.382 1.00 0.00 C ATOM 33 O GLY A 521 -15.531 -12.474 -11.693 1.00 0.00 O ATOM 0 H GLY A 521 -17.302 -9.823 -12.141 1.00 0.00 H new ATOM 0 HA2 GLY A 521 -14.527 -10.222 -13.102 1.00 0.00 H new ATOM 0 HA3 GLY A 521 -15.018 -9.268 -11.716 1.00 0.00 H new ATOM 37 N SER A 522 -14.360 -11.187 -10.267 1.00 0.00 N ATOM 38 CA SER A 522 -14.107 -12.270 -9.324 1.00 0.00 C ATOM 39 C SER A 522 -14.709 -11.953 -7.958 1.00 0.00 C ATOM 40 O SER A 522 -14.234 -11.065 -7.249 1.00 0.00 O ATOM 41 CB SER A 522 -12.603 -12.515 -9.187 1.00 0.00 C ATOM 42 OG SER A 522 -11.956 -11.399 -8.599 1.00 0.00 O ATOM 0 H SER A 522 -13.962 -10.289 -9.994 1.00 0.00 H new ATOM 0 HA SER A 522 -14.581 -13.173 -9.710 1.00 0.00 H new ATOM 0 HB2 SER A 522 -12.430 -13.402 -8.578 1.00 0.00 H new ATOM 0 HB3 SER A 522 -12.173 -12.713 -10.169 1.00 0.00 H new ATOM 0 HG SER A 522 -12.601 -10.892 -8.064 1.00 0.00 H new ATOM 48 N SER A 523 -15.757 -12.685 -7.596 1.00 0.00 N ATOM 49 CA SER A 523 -16.427 -12.481 -6.317 1.00 0.00 C ATOM 50 C SER A 523 -15.497 -12.817 -5.156 1.00 0.00 C ATOM 51 O SER A 523 -14.775 -13.813 -5.193 1.00 0.00 O ATOM 52 CB SER A 523 -17.692 -13.338 -6.237 1.00 0.00 C ATOM 53 OG SER A 523 -18.744 -12.767 -6.996 1.00 0.00 O ATOM 0 H SER A 523 -16.161 -13.425 -8.170 1.00 0.00 H new ATOM 0 HA SER A 523 -16.704 -11.429 -6.244 1.00 0.00 H new ATOM 0 HB2 SER A 523 -17.479 -14.342 -6.603 1.00 0.00 H new ATOM 0 HB3 SER A 523 -18.002 -13.438 -5.197 1.00 0.00 H new ATOM 0 HG SER A 523 -19.540 -13.334 -6.930 1.00 0.00 H new ATOM 59 N GLY A 524 -15.520 -11.978 -4.125 1.00 0.00 N ATOM 60 CA GLY A 524 -14.674 -12.203 -2.967 1.00 0.00 C ATOM 61 C GLY A 524 -14.855 -11.139 -1.902 1.00 0.00 C ATOM 62 O GLY A 524 -15.896 -10.486 -1.839 1.00 0.00 O ATOM 0 H GLY A 524 -16.109 -11.147 -4.071 1.00 0.00 H new ATOM 0 HA2 GLY A 524 -14.899 -13.181 -2.541 1.00 0.00 H new ATOM 0 HA3 GLY A 524 -13.631 -12.224 -3.282 1.00 0.00 H new ATOM 66 N GLU A 525 -13.839 -10.967 -1.062 1.00 0.00 N ATOM 67 CA GLU A 525 -13.893 -9.976 0.007 1.00 0.00 C ATOM 68 C GLU A 525 -12.865 -8.872 -0.222 1.00 0.00 C ATOM 69 O GLU A 525 -11.720 -9.139 -0.587 1.00 0.00 O ATOM 70 CB GLU A 525 -13.648 -10.643 1.363 1.00 0.00 C ATOM 71 CG GLU A 525 -12.319 -11.375 1.449 1.00 0.00 C ATOM 72 CD GLU A 525 -12.334 -12.699 0.710 1.00 0.00 C ATOM 73 OE1 GLU A 525 -13.369 -13.396 0.760 1.00 0.00 O ATOM 74 OE2 GLU A 525 -11.309 -13.038 0.081 1.00 0.00 O ATOM 0 H GLU A 525 -12.970 -11.500 -1.101 1.00 0.00 H new ATOM 0 HA GLU A 525 -14.887 -9.529 0.004 1.00 0.00 H new ATOM 0 HB2 GLU A 525 -13.687 -9.884 2.144 1.00 0.00 H new ATOM 0 HB3 GLU A 525 -14.455 -11.348 1.563 1.00 0.00 H new ATOM 0 HG2 GLU A 525 -11.533 -10.742 1.038 1.00 0.00 H new ATOM 0 HG3 GLU A 525 -12.072 -11.550 2.496 1.00 0.00 H new ATOM 81 N LYS A 526 -13.283 -7.629 -0.006 1.00 0.00 N ATOM 82 CA LYS A 526 -12.402 -6.482 -0.188 1.00 0.00 C ATOM 83 C LYS A 526 -11.742 -6.089 1.130 1.00 0.00 C ATOM 84 O LYS A 526 -12.366 -5.460 1.985 1.00 0.00 O ATOM 85 CB LYS A 526 -13.185 -5.295 -0.753 1.00 0.00 C ATOM 86 CG LYS A 526 -13.445 -5.393 -2.246 1.00 0.00 C ATOM 87 CD LYS A 526 -14.702 -4.637 -2.644 1.00 0.00 C ATOM 88 CE LYS A 526 -15.934 -5.525 -2.564 1.00 0.00 C ATOM 89 NZ LYS A 526 -16.976 -5.117 -3.547 1.00 0.00 N ATOM 0 H LYS A 526 -14.228 -7.391 0.296 1.00 0.00 H new ATOM 0 HA LYS A 526 -11.622 -6.763 -0.895 1.00 0.00 H new ATOM 0 HB2 LYS A 526 -14.139 -5.218 -0.231 1.00 0.00 H new ATOM 0 HB3 LYS A 526 -12.635 -4.377 -0.548 1.00 0.00 H new ATOM 0 HG2 LYS A 526 -12.591 -4.993 -2.792 1.00 0.00 H new ATOM 0 HG3 LYS A 526 -13.544 -6.440 -2.531 1.00 0.00 H new ATOM 0 HD2 LYS A 526 -14.831 -3.774 -1.991 1.00 0.00 H new ATOM 0 HD3 LYS A 526 -14.592 -4.255 -3.659 1.00 0.00 H new ATOM 0 HE2 LYS A 526 -15.648 -6.561 -2.747 1.00 0.00 H new ATOM 0 HE3 LYS A 526 -16.348 -5.482 -1.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 526 -17.800 -5.746 -3.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 526 -17.268 -4.137 -3.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 526 -16.589 -5.182 -4.510 1.00 0.00 H new ATOM 103 N LEU A 527 -10.476 -6.462 1.286 1.00 0.00 N ATOM 104 CA LEU A 527 -9.731 -6.146 2.500 1.00 0.00 C ATOM 105 C LEU A 527 -8.974 -4.831 2.348 1.00 0.00 C ATOM 106 O LEU A 527 -8.923 -4.021 3.274 1.00 0.00 O ATOM 107 CB LEU A 527 -8.752 -7.275 2.829 1.00 0.00 C ATOM 108 CG LEU A 527 -9.247 -8.695 2.550 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.235 -9.719 3.039 1.00 0.00 C ATOM 110 CD2 LEU A 527 -10.601 -8.926 3.204 1.00 0.00 C ATOM 0 H LEU A 527 -9.945 -6.983 0.588 1.00 0.00 H new ATOM 0 HA LEU A 527 -10.444 -6.041 3.317 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -7.837 -7.112 2.260 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.488 -7.204 3.884 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.361 -8.814 1.473 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -8.605 -10.723 2.832 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.286 -9.568 2.524 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.088 -9.601 4.112 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -10.938 -9.941 2.995 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -10.513 -8.788 4.282 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.324 -8.215 2.805 1.00 0.00 H new ATOM 122 N HIS A 528 -8.389 -4.623 1.173 1.00 0.00 N ATOM 123 CA HIS A 528 -7.637 -3.403 0.898 1.00 0.00 C ATOM 124 C HIS A 528 -7.941 -2.882 -0.503 1.00 0.00 C ATOM 125 O HIS A 528 -7.470 -3.435 -1.496 1.00 0.00 O ATOM 126 CB HIS A 528 -6.137 -3.660 1.045 1.00 0.00 C ATOM 127 CG HIS A 528 -5.670 -3.681 2.468 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.160 -2.572 3.110 1.00 0.00 N ATOM 129 CD2 HIS A 528 -5.639 -4.686 3.374 1.00 0.00 C ATOM 130 CE1 HIS A 528 -4.834 -2.894 4.349 1.00 0.00 C ATOM 131 NE2 HIS A 528 -5.115 -4.171 4.535 1.00 0.00 N ATOM 0 H HIS A 528 -8.421 -5.283 0.396 1.00 0.00 H new ATOM 0 HA HIS A 528 -7.941 -2.647 1.622 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -5.892 -4.613 0.577 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.590 -2.889 0.503 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -5.965 -5.703 3.214 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -4.410 -2.227 5.085 1.00 0.00 H new ATOM 0 HE2 HIS A 528 -4.967 -4.691 5.400 1.00 0.00 H new ATOM 139 N GLU A 529 -8.732 -1.815 -0.574 1.00 0.00 N ATOM 140 CA GLU A 529 -9.099 -1.221 -1.854 1.00 0.00 C ATOM 141 C GLU A 529 -8.190 -0.042 -2.187 1.00 0.00 C ATOM 142 O GLU A 529 -7.682 0.637 -1.294 1.00 0.00 O ATOM 143 CB GLU A 529 -10.559 -0.763 -1.829 1.00 0.00 C ATOM 144 CG GLU A 529 -11.064 -0.265 -3.172 1.00 0.00 C ATOM 145 CD GLU A 529 -10.848 1.224 -3.360 1.00 0.00 C ATOM 146 OE1 GLU A 529 -10.333 1.873 -2.426 1.00 0.00 O ATOM 147 OE2 GLU A 529 -11.194 1.741 -4.444 1.00 0.00 O ATOM 0 H GLU A 529 -9.130 -1.345 0.239 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.977 -1.981 -2.626 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.185 -1.592 -1.500 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.669 0.032 -1.092 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.556 -0.806 -3.970 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -12.127 -0.488 -3.262 1.00 0.00 H new ATOM 154 N CYS A 530 -7.989 0.196 -3.479 1.00 0.00 N ATOM 155 CA CYS A 530 -7.141 1.292 -3.932 1.00 0.00 C ATOM 156 C CYS A 530 -7.956 2.569 -4.120 1.00 0.00 C ATOM 157 O CYS A 530 -8.911 2.599 -4.895 1.00 0.00 O ATOM 158 CB CYS A 530 -6.448 0.919 -5.244 1.00 0.00 C ATOM 159 SG CYS A 530 -5.014 1.966 -5.651 1.00 0.00 S ATOM 0 H CYS A 530 -8.402 -0.356 -4.231 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.385 1.473 -3.168 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -6.122 -0.120 -5.188 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -7.173 0.982 -6.056 1.00 0.00 H new ATOM 164 N ASN A 531 -7.572 3.620 -3.404 1.00 0.00 N ATOM 165 CA ASN A 531 -8.266 4.900 -3.490 1.00 0.00 C ATOM 166 C ASN A 531 -7.736 5.729 -4.656 1.00 0.00 C ATOM 167 O ASN A 531 -7.774 6.958 -4.625 1.00 0.00 O ATOM 168 CB ASN A 531 -8.109 5.679 -2.183 1.00 0.00 C ATOM 169 CG ASN A 531 -6.704 6.216 -1.995 1.00 0.00 C ATOM 170 OD1 ASN A 531 -6.410 7.356 -2.355 1.00 0.00 O ATOM 171 ND2 ASN A 531 -5.827 5.395 -1.430 1.00 0.00 N ATOM 0 H ASN A 531 -6.783 3.611 -2.757 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.324 4.700 -3.660 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -8.817 6.508 -2.170 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -8.362 5.031 -1.344 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -4.866 5.701 -1.279 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -6.114 4.458 -1.147 1.00 0.00 H new ATOM 178 N ASN A 532 -7.242 5.046 -5.684 1.00 0.00 N ATOM 179 CA ASN A 532 -6.704 5.719 -6.861 1.00 0.00 C ATOM 180 C ASN A 532 -7.425 5.264 -8.126 1.00 0.00 C ATOM 181 O ASN A 532 -7.897 6.084 -8.914 1.00 0.00 O ATOM 182 CB ASN A 532 -5.204 5.445 -6.989 1.00 0.00 C ATOM 183 CG ASN A 532 -4.366 6.439 -6.208 1.00 0.00 C ATOM 184 OD1 ASN A 532 -4.891 7.388 -5.626 1.00 0.00 O ATOM 185 ND2 ASN A 532 -3.055 6.224 -6.192 1.00 0.00 N ATOM 0 H ASN A 532 -7.203 4.028 -5.726 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.862 6.791 -6.740 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.990 4.436 -6.635 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.919 5.481 -8.041 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -2.440 6.859 -5.683 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -2.663 5.424 -6.689 1.00 0.00 H new ATOM 192 N CYS A 533 -7.508 3.951 -8.313 1.00 0.00 N ATOM 193 CA CYS A 533 -8.172 3.385 -9.481 1.00 0.00 C ATOM 194 C CYS A 533 -9.469 2.686 -9.084 1.00 0.00 C ATOM 195 O CYS A 533 -10.509 2.883 -9.711 1.00 0.00 O ATOM 196 CB CYS A 533 -7.245 2.397 -10.191 1.00 0.00 C ATOM 197 SG CYS A 533 -6.656 1.036 -9.133 1.00 0.00 S ATOM 0 H CYS A 533 -7.123 3.259 -7.670 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.413 4.201 -10.162 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.770 1.975 -11.048 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.383 2.939 -10.580 1.00 0.00 H new ATOM 202 N GLY A 534 -9.399 1.869 -8.037 1.00 0.00 N ATOM 203 CA GLY A 534 -10.574 1.154 -7.574 1.00 0.00 C ATOM 204 C GLY A 534 -10.335 -0.338 -7.457 1.00 0.00 C ATOM 205 O GLY A 534 -11.280 -1.118 -7.328 1.00 0.00 O ATOM 0 H GLY A 534 -8.550 1.690 -7.501 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.876 1.548 -6.604 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.400 1.334 -8.262 1.00 0.00 H new ATOM 209 N LYS A 535 -9.070 -0.739 -7.504 1.00 0.00 N ATOM 210 CA LYS A 535 -8.708 -2.148 -7.403 1.00 0.00 C ATOM 211 C LYS A 535 -8.862 -2.648 -5.970 1.00 0.00 C ATOM 212 O LYS A 535 -8.939 -1.855 -5.032 1.00 0.00 O ATOM 213 CB LYS A 535 -7.269 -2.362 -7.878 1.00 0.00 C ATOM 214 CG LYS A 535 -7.150 -2.593 -9.374 1.00 0.00 C ATOM 215 CD LYS A 535 -5.961 -3.477 -9.709 1.00 0.00 C ATOM 216 CE LYS A 535 -6.346 -4.948 -9.721 1.00 0.00 C ATOM 217 NZ LYS A 535 -6.271 -5.552 -8.362 1.00 0.00 N ATOM 0 H LYS A 535 -8.276 -0.107 -7.612 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.383 -2.717 -8.042 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.672 -1.492 -7.605 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.845 -3.217 -7.352 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -8.064 -3.056 -9.745 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.047 -1.635 -9.884 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -5.561 -3.197 -10.683 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -5.168 -3.313 -8.980 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -7.358 -5.055 -10.111 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -5.685 -5.491 -10.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -5.968 -6.544 -8.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -5.585 -5.024 -7.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -7.207 -5.510 -7.911 1.00 0.00 H new ATOM 231 N ALA A 536 -8.904 -3.966 -5.809 1.00 0.00 N ATOM 232 CA ALA A 536 -9.044 -4.571 -4.490 1.00 0.00 C ATOM 233 C ALA A 536 -7.975 -5.632 -4.256 1.00 0.00 C ATOM 234 O ALA A 536 -7.629 -6.390 -5.163 1.00 0.00 O ATOM 235 CB ALA A 536 -10.432 -5.173 -4.331 1.00 0.00 C ATOM 0 H ALA A 536 -8.843 -4.636 -6.576 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.911 -3.789 -3.743 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.523 -5.621 -3.342 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -11.183 -4.391 -4.446 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.586 -5.938 -5.092 1.00 0.00 H new ATOM 241 N PHE A 537 -7.454 -5.682 -3.035 1.00 0.00 N ATOM 242 CA PHE A 537 -6.422 -6.650 -2.682 1.00 0.00 C ATOM 243 C PHE A 537 -6.681 -7.242 -1.300 1.00 0.00 C ATOM 244 O PHE A 537 -6.990 -6.520 -0.352 1.00 0.00 O ATOM 245 CB PHE A 537 -5.041 -5.991 -2.717 1.00 0.00 C ATOM 246 CG PHE A 537 -4.757 -5.263 -3.999 1.00 0.00 C ATOM 247 CD1 PHE A 537 -5.354 -4.041 -4.264 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.892 -5.799 -4.939 1.00 0.00 C ATOM 249 CE1 PHE A 537 -5.094 -3.369 -5.443 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.628 -5.131 -6.120 1.00 0.00 C ATOM 251 CZ PHE A 537 -4.229 -3.914 -6.372 1.00 0.00 C ATOM 0 H PHE A 537 -7.730 -5.063 -2.273 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.450 -7.457 -3.414 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.960 -5.291 -1.885 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -4.279 -6.755 -2.566 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -6.030 -3.609 -3.541 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.418 -6.750 -4.747 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.567 -2.418 -5.638 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -2.952 -5.561 -6.845 1.00 0.00 H new ATOM 0 HZ PHE A 537 -4.023 -3.389 -7.293 1.00 0.00 H new ATOM 261 N SER A 538 -6.553 -8.561 -1.194 1.00 0.00 N ATOM 262 CA SER A 538 -6.778 -9.251 0.071 1.00 0.00 C ATOM 263 C SER A 538 -5.496 -9.304 0.896 1.00 0.00 C ATOM 264 O SER A 538 -5.318 -10.189 1.733 1.00 0.00 O ATOM 265 CB SER A 538 -7.293 -10.669 -0.183 1.00 0.00 C ATOM 266 OG SER A 538 -8.601 -10.646 -0.729 1.00 0.00 O ATOM 0 H SER A 538 -6.295 -9.173 -1.968 1.00 0.00 H new ATOM 0 HA SER A 538 -7.528 -8.694 0.633 1.00 0.00 H new ATOM 0 HB2 SER A 538 -6.620 -11.187 -0.866 1.00 0.00 H new ATOM 0 HB3 SER A 538 -7.295 -11.231 0.751 1.00 0.00 H new ATOM 0 HG SER A 538 -8.907 -11.564 -0.884 1.00 0.00 H new ATOM 272 N PHE A 539 -4.604 -8.349 0.653 1.00 0.00 N ATOM 273 CA PHE A 539 -3.337 -8.286 1.372 1.00 0.00 C ATOM 274 C PHE A 539 -2.766 -6.871 1.346 1.00 0.00 C ATOM 275 O PHE A 539 -2.293 -6.398 0.313 1.00 0.00 O ATOM 276 CB PHE A 539 -2.331 -9.265 0.762 1.00 0.00 C ATOM 277 CG PHE A 539 -2.361 -10.627 1.394 1.00 0.00 C ATOM 278 CD1 PHE A 539 -1.872 -10.823 2.675 1.00 0.00 C ATOM 279 CD2 PHE A 539 -2.878 -11.713 0.705 1.00 0.00 C ATOM 280 CE1 PHE A 539 -1.899 -12.075 3.259 1.00 0.00 C ATOM 281 CE2 PHE A 539 -2.908 -12.967 1.284 1.00 0.00 C ATOM 282 CZ PHE A 539 -2.417 -13.149 2.562 1.00 0.00 C ATOM 0 H PHE A 539 -4.735 -7.608 -0.036 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.523 -8.565 2.409 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.533 -9.364 -0.305 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.328 -8.850 0.859 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -1.465 -9.987 3.224 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -3.262 -11.577 -0.295 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -1.516 -12.214 4.259 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -3.315 -13.805 0.737 1.00 0.00 H new ATOM 0 HZ PHE A 539 -2.438 -14.129 3.015 1.00 0.00 H new ATOM 292 N LYS A 540 -2.816 -6.199 2.492 1.00 0.00 N ATOM 293 CA LYS A 540 -2.304 -4.838 2.603 1.00 0.00 C ATOM 294 C LYS A 540 -1.065 -4.650 1.735 1.00 0.00 C ATOM 295 O LYS A 540 -1.036 -3.787 0.857 1.00 0.00 O ATOM 296 CB LYS A 540 -1.972 -4.514 4.061 1.00 0.00 C ATOM 297 CG LYS A 540 -1.597 -3.060 4.291 1.00 0.00 C ATOM 298 CD LYS A 540 -1.134 -2.823 5.719 1.00 0.00 C ATOM 299 CE LYS A 540 -0.758 -1.367 5.948 1.00 0.00 C ATOM 300 NZ LYS A 540 -1.959 -0.493 6.050 1.00 0.00 N ATOM 0 H LYS A 540 -3.206 -6.575 3.356 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.078 -4.156 2.252 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -2.831 -4.762 4.684 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.148 -5.149 4.387 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -0.805 -2.773 3.599 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.455 -2.423 4.075 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -1.926 -3.109 6.412 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -0.276 -3.460 5.935 1.00 0.00 H new ATOM 0 HE2 LYS A 540 -0.170 -1.283 6.862 1.00 0.00 H new ATOM 0 HE3 LYS A 540 -0.126 -1.022 5.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 -1.660 0.491 6.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 -2.508 -0.553 5.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 -2.549 -0.806 6.847 1.00 0.00 H new ATOM 314 N SER A 541 -0.043 -5.463 1.984 1.00 0.00 N ATOM 315 CA SER A 541 1.200 -5.384 1.226 1.00 0.00 C ATOM 316 C SER A 541 0.920 -5.329 -0.272 1.00 0.00 C ATOM 317 O SER A 541 1.393 -4.432 -0.970 1.00 0.00 O ATOM 318 CB SER A 541 2.094 -6.583 1.546 1.00 0.00 C ATOM 319 OG SER A 541 2.819 -6.374 2.746 1.00 0.00 O ATOM 0 H SER A 541 -0.052 -6.184 2.705 1.00 0.00 H new ATOM 0 HA SER A 541 1.716 -4.468 1.515 1.00 0.00 H new ATOM 0 HB2 SER A 541 1.483 -7.481 1.638 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.788 -6.753 0.723 1.00 0.00 H new ATOM 0 HG SER A 541 3.381 -7.156 2.929 1.00 0.00 H new ATOM 325 N GLN A 542 0.147 -6.294 -0.759 1.00 0.00 N ATOM 326 CA GLN A 542 -0.196 -6.356 -2.175 1.00 0.00 C ATOM 327 C GLN A 542 -0.665 -4.996 -2.682 1.00 0.00 C ATOM 328 O GLN A 542 -0.095 -4.443 -3.624 1.00 0.00 O ATOM 329 CB GLN A 542 -1.284 -7.405 -2.412 1.00 0.00 C ATOM 330 CG GLN A 542 -0.795 -8.835 -2.255 1.00 0.00 C ATOM 331 CD GLN A 542 -1.666 -9.834 -2.992 1.00 0.00 C ATOM 332 OE1 GLN A 542 -2.809 -9.539 -3.342 1.00 0.00 O ATOM 333 NE2 GLN A 542 -1.130 -11.025 -3.231 1.00 0.00 N ATOM 0 H GLN A 542 -0.253 -7.043 -0.195 1.00 0.00 H new ATOM 0 HA GLN A 542 0.699 -6.640 -2.728 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -2.103 -7.231 -1.714 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.688 -7.276 -3.416 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.228 -8.908 -2.625 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.770 -9.092 -1.196 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -0.179 -11.227 -2.923 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -1.669 -11.738 -3.722 1.00 0.00 H new ATOM 342 N LEU A 543 -1.705 -4.462 -2.053 1.00 0.00 N ATOM 343 CA LEU A 543 -2.251 -3.166 -2.440 1.00 0.00 C ATOM 344 C LEU A 543 -1.147 -2.118 -2.540 1.00 0.00 C ATOM 345 O LEU A 543 -1.107 -1.334 -3.488 1.00 0.00 O ATOM 346 CB LEU A 543 -3.309 -2.714 -1.432 1.00 0.00 C ATOM 347 CG LEU A 543 -3.872 -1.307 -1.635 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.746 -1.257 -2.879 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.659 -0.866 -0.410 1.00 0.00 C ATOM 0 H LEU A 543 -2.188 -4.906 -1.272 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.715 -3.273 -3.420 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.137 -3.423 -1.462 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -2.877 -2.770 -0.433 1.00 0.00 H new ATOM 0 HG LEU A 543 -3.038 -0.619 -1.773 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -5.138 -0.248 -3.008 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -4.153 -1.530 -3.752 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.574 -1.957 -2.770 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -5.052 0.138 -0.572 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.485 -1.557 -0.240 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -4.004 -0.863 0.461 1.00 0.00 H new ATOM 361 N ILE A 544 -0.254 -2.112 -1.557 1.00 0.00 N ATOM 362 CA ILE A 544 0.852 -1.163 -1.536 1.00 0.00 C ATOM 363 C ILE A 544 1.775 -1.368 -2.733 1.00 0.00 C ATOM 364 O ILE A 544 2.299 -0.407 -3.297 1.00 0.00 O ATOM 365 CB ILE A 544 1.676 -1.287 -0.241 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.765 -1.163 0.982 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.767 -0.227 -0.204 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.435 -1.566 2.278 1.00 0.00 C ATOM 0 H ILE A 544 -0.274 -2.754 -0.764 1.00 0.00 H new ATOM 0 HA ILE A 544 0.413 -0.166 -1.584 1.00 0.00 H new ATOM 0 HB ILE A 544 2.149 -2.269 -0.221 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.421 -0.132 1.066 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.119 -1.783 0.831 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.341 -0.327 0.717 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.429 -0.356 -1.060 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.313 0.763 -0.243 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.731 -1.453 3.102 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.755 -2.606 2.214 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.303 -0.930 2.452 1.00 0.00 H new ATOM 380 N ILE A 545 1.967 -2.625 -3.117 1.00 0.00 N ATOM 381 CA ILE A 545 2.823 -2.956 -4.249 1.00 0.00 C ATOM 382 C ILE A 545 2.199 -2.499 -5.563 1.00 0.00 C ATOM 383 O ILE A 545 2.903 -2.121 -6.500 1.00 0.00 O ATOM 384 CB ILE A 545 3.098 -4.469 -4.324 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.867 -4.932 -3.085 1.00 0.00 C ATOM 386 CG2 ILE A 545 3.872 -4.805 -5.590 1.00 0.00 C ATOM 387 CD1 ILE A 545 3.981 -6.436 -2.970 1.00 0.00 C ATOM 0 H ILE A 545 1.541 -3.432 -2.660 1.00 0.00 H new ATOM 0 HA ILE A 545 3.766 -2.431 -4.095 1.00 0.00 H new ATOM 0 HB ILE A 545 2.144 -4.995 -4.354 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.868 -4.501 -3.107 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.372 -4.544 -2.195 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.059 -5.878 -5.628 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.290 -4.506 -6.462 1.00 0.00 H new ATOM 0 HG23 ILE A 545 4.822 -4.271 -5.588 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.538 -6.691 -2.068 1.00 0.00 H new ATOM 0 HD12 ILE A 545 2.984 -6.873 -2.916 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.503 -6.829 -3.842 1.00 0.00 H new ATOM 399 N HIS A 546 0.871 -2.533 -5.625 1.00 0.00 N ATOM 400 CA HIS A 546 0.150 -2.120 -6.823 1.00 0.00 C ATOM 401 C HIS A 546 0.151 -0.600 -6.961 1.00 0.00 C ATOM 402 O HIS A 546 0.502 -0.064 -8.012 1.00 0.00 O ATOM 403 CB HIS A 546 -1.287 -2.639 -6.784 1.00 0.00 C ATOM 404 CG HIS A 546 -2.251 -1.792 -7.556 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.363 -1.840 -8.930 1.00 0.00 N ATOM 406 CD2 HIS A 546 -3.153 -0.872 -7.140 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.290 -0.986 -9.325 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.785 -0.386 -8.257 1.00 0.00 N ATOM 0 H HIS A 546 0.273 -2.843 -4.859 1.00 0.00 H new ATOM 0 HA HIS A 546 0.659 -2.546 -7.688 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.309 -3.654 -7.181 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.616 -2.696 -5.746 1.00 0.00 H new ATOM 0 HD1 HIS A 546 -1.815 -2.441 -9.545 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.340 -0.576 -6.119 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.592 -0.808 -10.347 1.00 0.00 H new ATOM 416 N GLN A 547 -0.243 0.086 -5.894 1.00 0.00 N ATOM 417 CA GLN A 547 -0.289 1.544 -5.897 1.00 0.00 C ATOM 418 C GLN A 547 1.007 2.128 -6.449 1.00 0.00 C ATOM 419 O GLN A 547 1.049 3.284 -6.870 1.00 0.00 O ATOM 420 CB GLN A 547 -0.538 2.071 -4.483 1.00 0.00 C ATOM 421 CG GLN A 547 -1.989 1.969 -4.042 1.00 0.00 C ATOM 422 CD GLN A 547 -2.174 2.273 -2.568 1.00 0.00 C ATOM 423 OE1 GLN A 547 -1.258 2.756 -1.902 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.364 1.992 -2.050 1.00 0.00 N ATOM 0 H GLN A 547 -0.535 -0.344 -5.016 1.00 0.00 H new ATOM 0 HA GLN A 547 -1.110 1.855 -6.542 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.086 1.516 -3.782 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.224 3.114 -4.432 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.593 2.660 -4.630 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.359 0.965 -4.251 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -4.095 1.592 -2.639 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.547 2.176 -1.064 1.00 0.00 H new ATOM 433 N ARG A 548 2.063 1.321 -6.445 1.00 0.00 N ATOM 434 CA ARG A 548 3.361 1.758 -6.944 1.00 0.00 C ATOM 435 C ARG A 548 3.250 2.263 -8.380 1.00 0.00 C ATOM 436 O ARG A 548 4.145 2.945 -8.879 1.00 0.00 O ATOM 437 CB ARG A 548 4.372 0.612 -6.872 1.00 0.00 C ATOM 438 CG ARG A 548 4.606 0.094 -5.462 1.00 0.00 C ATOM 439 CD ARG A 548 5.848 -0.780 -5.389 1.00 0.00 C ATOM 440 NE ARG A 548 5.910 -1.541 -4.144 1.00 0.00 N ATOM 441 CZ ARG A 548 6.804 -2.495 -3.910 1.00 0.00 C ATOM 442 NH1 ARG A 548 7.708 -2.802 -4.830 1.00 0.00 N ATOM 443 NH2 ARG A 548 6.796 -3.144 -2.752 1.00 0.00 N ATOM 0 H ARG A 548 2.045 0.361 -6.102 1.00 0.00 H new ATOM 0 HA ARG A 548 3.706 2.578 -6.314 1.00 0.00 H new ATOM 0 HB2 ARG A 548 4.023 -0.209 -7.498 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.321 0.949 -7.288 1.00 0.00 H new ATOM 0 HG2 ARG A 548 4.711 0.935 -4.777 1.00 0.00 H new ATOM 0 HG3 ARG A 548 3.738 -0.478 -5.134 1.00 0.00 H new ATOM 0 HD2 ARG A 548 5.858 -1.467 -6.235 1.00 0.00 H new ATOM 0 HD3 ARG A 548 6.737 -0.155 -5.476 1.00 0.00 H new ATOM 0 HE ARG A 548 5.230 -1.328 -3.414 1.00 0.00 H new ATOM 0 HH11 ARG A 548 7.718 -2.305 -5.721 1.00 0.00 H new ATOM 0 HH12 ARG A 548 8.393 -3.535 -4.647 1.00 0.00 H new ATOM 0 HH21 ARG A 548 6.103 -2.910 -2.041 1.00 0.00 H new ATOM 0 HH22 ARG A 548 7.483 -3.877 -2.573 1.00 0.00 H new ATOM 457 N ILE A 549 2.146 1.922 -9.037 1.00 0.00 N ATOM 458 CA ILE A 549 1.918 2.341 -10.414 1.00 0.00 C ATOM 459 C ILE A 549 1.344 3.753 -10.471 1.00 0.00 C ATOM 460 O ILE A 549 1.544 4.477 -11.448 1.00 0.00 O ATOM 461 CB ILE A 549 0.960 1.380 -11.144 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.468 1.558 -10.625 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.419 -0.060 -10.967 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.504 0.819 -11.443 1.00 0.00 C ATOM 0 H ILE A 549 1.396 1.357 -8.638 1.00 0.00 H new ATOM 0 HA ILE A 549 2.887 2.324 -10.913 1.00 0.00 H new ATOM 0 HB ILE A 549 0.972 1.616 -12.208 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.517 1.211 -9.593 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.713 2.620 -10.616 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.733 -0.727 -11.488 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.421 -0.176 -11.380 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.433 -0.310 -9.906 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.493 0.990 -11.018 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.483 1.182 -12.471 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.283 -0.248 -11.431 1.00 0.00 H new ATOM 476 N HIS A 550 0.632 4.140 -9.418 1.00 0.00 N ATOM 477 CA HIS A 550 0.032 5.467 -9.346 1.00 0.00 C ATOM 478 C HIS A 550 1.066 6.510 -8.936 1.00 0.00 C ATOM 479 O HIS A 550 0.889 7.705 -9.177 1.00 0.00 O ATOM 480 CB HIS A 550 -1.134 5.470 -8.357 1.00 0.00 C ATOM 481 CG HIS A 550 -2.284 4.611 -8.783 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.957 4.790 -9.973 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.879 3.560 -8.171 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.917 3.888 -10.074 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.890 3.129 -8.993 1.00 0.00 N ATOM 0 H HIS A 550 0.456 3.553 -8.602 1.00 0.00 H new ATOM 0 HA HIS A 550 -0.342 5.723 -10.337 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.776 5.128 -7.386 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.485 6.493 -8.225 1.00 0.00 H new ATOM 0 HD1 HIS A 550 -2.746 5.507 -10.667 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.608 3.139 -7.214 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.606 3.788 -10.899 1.00 0.00 H new ATOM 493 N THR A 551 2.147 6.052 -8.313 1.00 0.00 N ATOM 494 CA THR A 551 3.209 6.945 -7.867 1.00 0.00 C ATOM 495 C THR A 551 4.528 6.619 -8.558 1.00 0.00 C ATOM 496 O THR A 551 4.675 5.562 -9.170 1.00 0.00 O ATOM 497 CB THR A 551 3.408 6.864 -6.342 1.00 0.00 C ATOM 498 OG1 THR A 551 4.358 7.847 -5.918 1.00 0.00 O ATOM 499 CG2 THR A 551 3.886 5.479 -5.931 1.00 0.00 C ATOM 0 H THR A 551 2.310 5.067 -8.106 1.00 0.00 H new ATOM 0 HA THR A 551 2.903 7.957 -8.133 1.00 0.00 H new ATOM 0 HB THR A 551 2.448 7.057 -5.863 1.00 0.00 H new ATOM 0 HG1 THR A 551 4.477 7.789 -4.947 1.00 0.00 H new ATOM 0 HG21 THR A 551 4.019 5.446 -4.850 1.00 0.00 H new ATOM 0 HG22 THR A 551 3.146 4.736 -6.228 1.00 0.00 H new ATOM 0 HG23 THR A 551 4.835 5.262 -6.420 1.00 0.00 H new ATOM 507 N GLY A 552 5.487 7.534 -8.455 1.00 0.00 N ATOM 508 CA GLY A 552 6.783 7.324 -9.075 1.00 0.00 C ATOM 509 C GLY A 552 7.585 6.237 -8.388 1.00 0.00 C ATOM 510 O GLY A 552 8.397 6.519 -7.507 1.00 0.00 O ATOM 0 H GLY A 552 5.390 8.417 -7.953 1.00 0.00 H new ATOM 0 HA2 GLY A 552 6.642 7.060 -10.123 1.00 0.00 H new ATOM 0 HA3 GLY A 552 7.348 8.256 -9.054 1.00 0.00 H new ATOM 514 N GLU A 553 7.355 4.991 -8.790 1.00 0.00 N ATOM 515 CA GLU A 553 8.062 3.858 -8.205 1.00 0.00 C ATOM 516 C GLU A 553 8.783 3.051 -9.281 1.00 0.00 C ATOM 517 O GLU A 553 8.456 3.143 -10.464 1.00 0.00 O ATOM 518 CB GLU A 553 7.086 2.957 -7.445 1.00 0.00 C ATOM 519 CG GLU A 553 7.717 2.229 -6.270 1.00 0.00 C ATOM 520 CD GLU A 553 8.455 0.973 -6.690 1.00 0.00 C ATOM 521 OE1 GLU A 553 7.855 0.142 -7.402 1.00 0.00 O ATOM 522 OE2 GLU A 553 9.634 0.822 -6.306 1.00 0.00 O ATOM 0 H GLU A 553 6.685 4.741 -9.518 1.00 0.00 H new ATOM 0 HA GLU A 553 8.805 4.247 -7.509 1.00 0.00 H new ATOM 0 HB2 GLU A 553 6.254 3.561 -7.083 1.00 0.00 H new ATOM 0 HB3 GLU A 553 6.670 2.223 -8.135 1.00 0.00 H new ATOM 0 HG2 GLU A 553 8.409 2.900 -5.761 1.00 0.00 H new ATOM 0 HG3 GLU A 553 6.941 1.967 -5.551 1.00 0.00 H new ATOM 529 N SER A 554 9.767 2.262 -8.861 1.00 0.00 N ATOM 530 CA SER A 554 10.538 1.442 -9.788 1.00 0.00 C ATOM 531 C SER A 554 9.748 0.206 -10.207 1.00 0.00 C ATOM 532 O SER A 554 9.520 -0.026 -11.394 1.00 0.00 O ATOM 533 CB SER A 554 11.864 1.023 -9.150 1.00 0.00 C ATOM 534 OG SER A 554 11.653 0.434 -7.878 1.00 0.00 O ATOM 0 H SER A 554 10.049 2.173 -7.885 1.00 0.00 H new ATOM 0 HA SER A 554 10.744 2.038 -10.677 1.00 0.00 H new ATOM 0 HB2 SER A 554 12.377 0.316 -9.801 1.00 0.00 H new ATOM 0 HB3 SER A 554 12.514 1.892 -9.049 1.00 0.00 H new ATOM 0 HG SER A 554 10.800 0.747 -7.510 1.00 0.00 H new ATOM 540 N GLY A 555 9.333 -0.585 -9.222 1.00 0.00 N ATOM 541 CA GLY A 555 8.573 -1.788 -9.508 1.00 0.00 C ATOM 542 C GLY A 555 9.371 -2.802 -10.303 1.00 0.00 C ATOM 543 O GLY A 555 10.321 -2.462 -11.009 1.00 0.00 O ATOM 0 H GLY A 555 9.509 -0.414 -8.232 1.00 0.00 H new ATOM 0 HA2 GLY A 555 8.248 -2.240 -8.571 1.00 0.00 H new ATOM 0 HA3 GLY A 555 7.673 -1.522 -10.063 1.00 0.00 H new ATOM 547 N PRO A 556 8.985 -4.082 -10.193 1.00 0.00 N ATOM 548 CA PRO A 556 9.658 -5.175 -10.900 1.00 0.00 C ATOM 549 C PRO A 556 9.415 -5.129 -12.405 1.00 0.00 C ATOM 550 O PRO A 556 10.271 -5.529 -13.194 1.00 0.00 O ATOM 551 CB PRO A 556 9.027 -6.431 -10.295 1.00 0.00 C ATOM 552 CG PRO A 556 7.690 -5.988 -9.811 1.00 0.00 C ATOM 553 CD PRO A 556 7.861 -4.560 -9.370 1.00 0.00 C ATOM 0 HA PRO A 556 10.741 -5.128 -10.786 1.00 0.00 H new ATOM 0 HB2 PRO A 556 8.936 -7.225 -11.036 1.00 0.00 H new ATOM 0 HB3 PRO A 556 9.633 -6.825 -9.479 1.00 0.00 H new ATOM 0 HG2 PRO A 556 6.944 -6.066 -10.601 1.00 0.00 H new ATOM 0 HG3 PRO A 556 7.347 -6.613 -8.986 1.00 0.00 H new ATOM 0 HD2 PRO A 556 6.958 -3.975 -9.544 1.00 0.00 H new ATOM 0 HD3 PRO A 556 8.085 -4.492 -8.305 1.00 0.00 H new ATOM 561 N SER A 557 8.243 -4.639 -12.795 1.00 0.00 N ATOM 562 CA SER A 557 7.886 -4.544 -14.206 1.00 0.00 C ATOM 563 C SER A 557 8.130 -5.871 -14.919 1.00 0.00 C ATOM 564 O SER A 557 8.666 -5.904 -16.026 1.00 0.00 O ATOM 565 CB SER A 557 8.691 -3.433 -14.884 1.00 0.00 C ATOM 566 OG SER A 557 10.048 -3.809 -15.040 1.00 0.00 O ATOM 0 H SER A 557 7.525 -4.302 -12.154 1.00 0.00 H new ATOM 0 HA SER A 557 6.824 -4.306 -14.271 1.00 0.00 H new ATOM 0 HB2 SER A 557 8.258 -3.209 -15.859 1.00 0.00 H new ATOM 0 HB3 SER A 557 8.629 -2.521 -14.291 1.00 0.00 H new ATOM 0 HG SER A 557 10.194 -4.687 -14.629 1.00 0.00 H new ATOM 572 N SER A 558 7.732 -6.963 -14.274 1.00 0.00 N ATOM 573 CA SER A 558 7.909 -8.294 -14.843 1.00 0.00 C ATOM 574 C SER A 558 6.850 -8.577 -15.904 1.00 0.00 C ATOM 575 O SER A 558 7.168 -8.804 -17.070 1.00 0.00 O ATOM 576 CB SER A 558 7.843 -9.355 -13.743 1.00 0.00 C ATOM 577 OG SER A 558 8.578 -10.511 -14.105 1.00 0.00 O ATOM 0 H SER A 558 7.285 -6.952 -13.357 1.00 0.00 H new ATOM 0 HA SER A 558 8.890 -8.332 -15.316 1.00 0.00 H new ATOM 0 HB2 SER A 558 8.238 -8.945 -12.814 1.00 0.00 H new ATOM 0 HB3 SER A 558 6.804 -9.625 -13.556 1.00 0.00 H new ATOM 0 HG SER A 558 8.522 -11.173 -13.385 1.00 0.00 H new ATOM 583 N GLY A 559 5.587 -8.562 -15.489 1.00 0.00 N ATOM 584 CA GLY A 559 4.498 -8.819 -16.414 1.00 0.00 C ATOM 585 C GLY A 559 4.428 -7.790 -17.525 1.00 0.00 C ATOM 586 O GLY A 559 4.513 -8.134 -18.704 1.00 0.00 O ATOM 0 H GLY A 559 5.298 -8.376 -14.528 1.00 0.00 H new ATOM 0 HA2 GLY A 559 4.621 -9.811 -16.849 1.00 0.00 H new ATOM 0 HA3 GLY A 559 3.555 -8.825 -15.868 1.00 0.00 H new TER 590 GLY A 559 HETATM 591 ZN ZN A 201 -4.691 1.483 -7.965 1.00 0.00 ZN