USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=12 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 Set 1.1: A 520 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 538 SER OG : rot 180:sc= 0 USER MOD Single : A 519 SER OG : rot 180:sc= 0 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+ -109:sc= -2.75! (180deg=-5.55!) USER MOD Single : A 528 HIS : no HD1:sc= -3.29! C(o=-3.3!,f=-3.4!) USER MOD Single : A 531 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 532 ASN : amide:sc= -3.26! C(o=-3.3!,f=-2!) USER MOD Single : A 535 LYS NZ :NH3+ -154:sc= 0.701 (180deg=-0.482) USER MOD Single : A 540 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 541 SER OG : rot 180:sc= -0.112 USER MOD Single : A 542 GLN : amide:sc= -0.765 X(o=-0.77,f=-0.76) USER MOD Single : A 547 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 551 THR OG1 : rot -31:sc= 0.266 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 -8.891 -19.259 -0.819 1.00 0.00 N ATOM 2 CA GLY A 518 -8.410 -17.902 -1.006 1.00 0.00 C ATOM 3 C GLY A 518 -8.888 -17.291 -2.308 1.00 0.00 C ATOM 4 O GLY A 518 -8.109 -16.675 -3.035 1.00 0.00 O ATOM 0 HA2 GLY A 518 -8.745 -17.283 -0.173 1.00 0.00 H new ATOM 0 HA3 GLY A 518 -7.320 -17.900 -0.986 1.00 0.00 H new ATOM 8 N SER A 519 -10.172 -17.462 -2.604 1.00 0.00 N ATOM 9 CA SER A 519 -10.752 -16.928 -3.830 1.00 0.00 C ATOM 10 C SER A 519 -11.374 -15.556 -3.584 1.00 0.00 C ATOM 11 O SER A 519 -12.088 -15.354 -2.602 1.00 0.00 O ATOM 12 CB SER A 519 -11.808 -17.888 -4.381 1.00 0.00 C ATOM 13 OG SER A 519 -12.170 -17.541 -5.707 1.00 0.00 O ATOM 0 H SER A 519 -10.831 -17.967 -2.011 1.00 0.00 H new ATOM 0 HA SER A 519 -9.953 -16.820 -4.563 1.00 0.00 H new ATOM 0 HB2 SER A 519 -11.423 -18.908 -4.361 1.00 0.00 H new ATOM 0 HB3 SER A 519 -12.691 -17.868 -3.742 1.00 0.00 H new ATOM 0 HG SER A 519 -12.845 -18.170 -6.037 1.00 0.00 H new ATOM 19 N SER A 520 -11.098 -14.618 -4.484 1.00 0.00 N ATOM 20 CA SER A 520 -11.626 -13.264 -4.363 1.00 0.00 C ATOM 21 C SER A 520 -12.687 -12.999 -5.427 1.00 0.00 C ATOM 22 O SER A 520 -13.833 -12.682 -5.111 1.00 0.00 O ATOM 23 CB SER A 520 -10.497 -12.240 -4.487 1.00 0.00 C ATOM 24 OG SER A 520 -9.597 -12.338 -3.396 1.00 0.00 O ATOM 0 H SER A 520 -10.512 -14.771 -5.305 1.00 0.00 H new ATOM 0 HA SER A 520 -12.088 -13.167 -3.380 1.00 0.00 H new ATOM 0 HB2 SER A 520 -9.959 -12.399 -5.422 1.00 0.00 H new ATOM 0 HB3 SER A 520 -10.916 -11.235 -4.527 1.00 0.00 H new ATOM 0 HG SER A 520 -8.884 -11.674 -3.500 1.00 0.00 H new ATOM 30 N GLY A 521 -12.296 -13.131 -6.691 1.00 0.00 N ATOM 31 CA GLY A 521 -13.224 -12.903 -7.783 1.00 0.00 C ATOM 32 C GLY A 521 -13.750 -11.481 -7.808 1.00 0.00 C ATOM 33 O GLY A 521 -12.979 -10.528 -7.915 1.00 0.00 O ATOM 0 H GLY A 521 -11.353 -13.392 -6.978 1.00 0.00 H new ATOM 0 HA2 GLY A 521 -12.728 -13.121 -8.729 1.00 0.00 H new ATOM 0 HA3 GLY A 521 -14.061 -13.596 -7.695 1.00 0.00 H new ATOM 37 N SER A 522 -15.068 -11.338 -7.711 1.00 0.00 N ATOM 38 CA SER A 522 -15.698 -10.023 -7.729 1.00 0.00 C ATOM 39 C SER A 522 -16.906 -9.986 -6.798 1.00 0.00 C ATOM 40 O SER A 522 -17.583 -10.995 -6.602 1.00 0.00 O ATOM 41 CB SER A 522 -16.124 -9.658 -9.152 1.00 0.00 C ATOM 42 OG SER A 522 -16.104 -8.254 -9.346 1.00 0.00 O ATOM 0 H SER A 522 -15.720 -12.117 -7.619 1.00 0.00 H new ATOM 0 HA SER A 522 -14.969 -9.293 -7.377 1.00 0.00 H new ATOM 0 HB2 SER A 522 -15.457 -10.137 -9.869 1.00 0.00 H new ATOM 0 HB3 SER A 522 -17.126 -10.041 -9.344 1.00 0.00 H new ATOM 0 HG SER A 522 -16.378 -8.047 -10.264 1.00 0.00 H new ATOM 48 N SER A 523 -17.170 -8.815 -6.227 1.00 0.00 N ATOM 49 CA SER A 523 -18.294 -8.646 -5.314 1.00 0.00 C ATOM 50 C SER A 523 -18.013 -9.323 -3.976 1.00 0.00 C ATOM 51 O SER A 523 -18.889 -9.962 -3.395 1.00 0.00 O ATOM 52 CB SER A 523 -19.571 -9.221 -5.931 1.00 0.00 C ATOM 53 OG SER A 523 -20.723 -8.594 -5.394 1.00 0.00 O ATOM 0 H SER A 523 -16.621 -7.969 -6.381 1.00 0.00 H new ATOM 0 HA SER A 523 -18.432 -7.579 -5.140 1.00 0.00 H new ATOM 0 HB2 SER A 523 -19.550 -9.085 -7.012 1.00 0.00 H new ATOM 0 HB3 SER A 523 -19.617 -10.294 -5.746 1.00 0.00 H new ATOM 0 HG SER A 523 -21.526 -8.977 -5.805 1.00 0.00 H new ATOM 59 N GLY A 524 -16.783 -9.177 -3.492 1.00 0.00 N ATOM 60 CA GLY A 524 -16.407 -9.779 -2.227 1.00 0.00 C ATOM 61 C GLY A 524 -15.985 -8.749 -1.197 1.00 0.00 C ATOM 62 O GLY A 524 -16.284 -7.564 -1.337 1.00 0.00 O ATOM 0 H GLY A 524 -16.040 -8.652 -3.954 1.00 0.00 H new ATOM 0 HA2 GLY A 524 -17.247 -10.354 -1.838 1.00 0.00 H new ATOM 0 HA3 GLY A 524 -15.589 -10.481 -2.391 1.00 0.00 H new ATOM 66 N GLU A 525 -15.288 -9.203 -0.160 1.00 0.00 N ATOM 67 CA GLU A 525 -14.826 -8.312 0.898 1.00 0.00 C ATOM 68 C GLU A 525 -13.572 -7.558 0.465 1.00 0.00 C ATOM 69 O GLU A 525 -12.494 -8.140 0.346 1.00 0.00 O ATOM 70 CB GLU A 525 -14.543 -9.104 2.176 1.00 0.00 C ATOM 71 CG GLU A 525 -15.798 -9.597 2.877 1.00 0.00 C ATOM 72 CD GLU A 525 -16.576 -10.598 2.046 1.00 0.00 C ATOM 73 OE1 GLU A 525 -17.392 -10.166 1.206 1.00 0.00 O ATOM 74 OE2 GLU A 525 -16.368 -11.815 2.236 1.00 0.00 O ATOM 0 H GLU A 525 -15.031 -10.182 -0.030 1.00 0.00 H new ATOM 0 HA GLU A 525 -15.615 -7.587 1.097 1.00 0.00 H new ATOM 0 HB2 GLU A 525 -13.914 -9.960 1.931 1.00 0.00 H new ATOM 0 HB3 GLU A 525 -13.975 -8.477 2.864 1.00 0.00 H new ATOM 0 HG2 GLU A 525 -15.523 -10.055 3.827 1.00 0.00 H new ATOM 0 HG3 GLU A 525 -16.439 -8.746 3.108 1.00 0.00 H new ATOM 81 N LYS A 526 -13.721 -6.258 0.232 1.00 0.00 N ATOM 82 CA LYS A 526 -12.602 -5.423 -0.187 1.00 0.00 C ATOM 83 C LYS A 526 -11.711 -5.072 1.000 1.00 0.00 C ATOM 84 O LYS A 526 -11.793 -3.972 1.548 1.00 0.00 O ATOM 85 CB LYS A 526 -13.116 -4.142 -0.849 1.00 0.00 C ATOM 86 CG LYS A 526 -14.136 -4.390 -1.946 1.00 0.00 C ATOM 87 CD LYS A 526 -13.467 -4.561 -3.300 1.00 0.00 C ATOM 88 CE LYS A 526 -13.315 -3.228 -4.018 1.00 0.00 C ATOM 89 NZ LYS A 526 -12.499 -3.356 -5.257 1.00 0.00 N ATOM 0 H LYS A 526 -14.606 -5.760 0.326 1.00 0.00 H new ATOM 0 HA LYS A 526 -12.010 -5.986 -0.909 1.00 0.00 H new ATOM 0 HB2 LYS A 526 -13.563 -3.504 -0.087 1.00 0.00 H new ATOM 0 HB3 LYS A 526 -12.271 -3.595 -1.267 1.00 0.00 H new ATOM 0 HG2 LYS A 526 -14.716 -5.282 -1.710 1.00 0.00 H new ATOM 0 HG3 LYS A 526 -14.837 -3.556 -1.988 1.00 0.00 H new ATOM 0 HD2 LYS A 526 -12.486 -5.018 -3.168 1.00 0.00 H new ATOM 0 HD3 LYS A 526 -14.056 -5.242 -3.915 1.00 0.00 H new ATOM 0 HE2 LYS A 526 -14.301 -2.837 -4.271 1.00 0.00 H new ATOM 0 HE3 LYS A 526 -12.848 -2.506 -3.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 526 -11.576 -2.898 -5.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 526 -12.356 -4.363 -5.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 526 -12.994 -2.896 -6.048 1.00 0.00 H new ATOM 103 N LEU A 527 -10.859 -6.013 1.393 1.00 0.00 N ATOM 104 CA LEU A 527 -9.951 -5.803 2.514 1.00 0.00 C ATOM 105 C LEU A 527 -9.116 -4.542 2.311 1.00 0.00 C ATOM 106 O LEU A 527 -9.058 -3.676 3.184 1.00 0.00 O ATOM 107 CB LEU A 527 -9.032 -7.014 2.686 1.00 0.00 C ATOM 108 CG LEU A 527 -9.681 -8.383 2.478 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.752 -9.491 2.952 1.00 0.00 C ATOM 110 CD2 LEU A 527 -11.016 -8.456 3.205 1.00 0.00 C ATOM 0 H LEU A 527 -10.779 -6.929 0.951 1.00 0.00 H new ATOM 0 HA LEU A 527 -10.551 -5.678 3.416 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -8.202 -6.917 1.986 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.608 -6.984 3.690 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.863 -8.520 1.412 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -9.230 -10.458 2.796 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.821 -9.452 2.387 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.539 -9.358 4.013 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -11.464 -9.437 3.046 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -10.858 -8.298 4.272 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.683 -7.686 2.818 1.00 0.00 H new ATOM 122 N HIS A 528 -8.473 -4.445 1.151 1.00 0.00 N ATOM 123 CA HIS A 528 -7.644 -3.289 0.832 1.00 0.00 C ATOM 124 C HIS A 528 -7.915 -2.802 -0.589 1.00 0.00 C ATOM 125 O HIS A 528 -7.389 -3.354 -1.554 1.00 0.00 O ATOM 126 CB HIS A 528 -6.164 -3.636 0.990 1.00 0.00 C ATOM 127 CG HIS A 528 -5.720 -3.728 2.418 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.190 -2.660 3.111 1.00 0.00 N ATOM 129 CD2 HIS A 528 -5.731 -4.769 3.283 1.00 0.00 C ATOM 130 CE1 HIS A 528 -4.893 -3.041 4.341 1.00 0.00 C ATOM 131 NE2 HIS A 528 -5.212 -4.316 4.471 1.00 0.00 N ATOM 0 H HIS A 528 -8.511 -5.153 0.417 1.00 0.00 H new ATOM 0 HA HIS A 528 -7.898 -2.489 1.527 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -5.967 -4.587 0.495 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.566 -2.881 0.480 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -6.082 -5.769 3.077 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -4.463 -2.416 5.109 1.00 0.00 H new ATOM 0 HE2 HIS A 528 -5.092 -4.874 5.317 1.00 0.00 H new ATOM 139 N GLU A 529 -8.740 -1.766 -0.707 1.00 0.00 N ATOM 140 CA GLU A 529 -9.082 -1.208 -2.010 1.00 0.00 C ATOM 141 C GLU A 529 -8.209 0.003 -2.329 1.00 0.00 C ATOM 142 O GLU A 529 -7.803 0.743 -1.432 1.00 0.00 O ATOM 143 CB GLU A 529 -10.559 -0.809 -2.048 1.00 0.00 C ATOM 144 CG GLU A 529 -11.057 -0.450 -3.438 1.00 0.00 C ATOM 145 CD GLU A 529 -12.409 0.235 -3.414 1.00 0.00 C ATOM 146 OE1 GLU A 529 -12.672 0.998 -2.461 1.00 0.00 O ATOM 147 OE2 GLU A 529 -13.206 0.007 -4.349 1.00 0.00 O ATOM 0 H GLU A 529 -9.183 -1.297 0.083 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.901 -1.975 -2.763 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.159 -1.631 -1.657 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.714 0.042 -1.385 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.331 0.203 -3.922 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -11.123 -1.355 -4.041 1.00 0.00 H new ATOM 154 N CYS A 530 -7.923 0.198 -3.612 1.00 0.00 N ATOM 155 CA CYS A 530 -7.098 1.316 -4.051 1.00 0.00 C ATOM 156 C CYS A 530 -7.943 2.572 -4.245 1.00 0.00 C ATOM 157 O CYS A 530 -8.901 2.574 -5.017 1.00 0.00 O ATOM 158 CB CYS A 530 -6.378 0.966 -5.354 1.00 0.00 C ATOM 159 SG CYS A 530 -4.933 2.016 -5.711 1.00 0.00 S ATOM 0 H CYS A 530 -8.251 -0.405 -4.366 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.357 1.514 -3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -6.056 -0.074 -5.310 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -7.085 1.046 -6.180 1.00 0.00 H new ATOM 164 N ASN A 531 -7.580 3.638 -3.540 1.00 0.00 N ATOM 165 CA ASN A 531 -8.305 4.900 -3.634 1.00 0.00 C ATOM 166 C ASN A 531 -7.779 5.744 -4.792 1.00 0.00 C ATOM 167 O ASN A 531 -7.990 6.955 -4.836 1.00 0.00 O ATOM 168 CB ASN A 531 -8.184 5.681 -2.324 1.00 0.00 C ATOM 169 CG ASN A 531 -9.221 5.257 -1.301 1.00 0.00 C ATOM 170 OD1 ASN A 531 -9.767 4.156 -1.374 1.00 0.00 O ATOM 171 ND2 ASN A 531 -9.498 6.132 -0.342 1.00 0.00 N ATOM 0 H ASN A 531 -6.788 3.653 -2.897 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.355 4.674 -3.819 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -7.187 5.536 -1.908 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -8.293 6.746 -2.528 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -10.188 5.903 0.373 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -9.021 7.033 -0.321 1.00 0.00 H new ATOM 178 N ASN A 532 -7.093 5.094 -5.726 1.00 0.00 N ATOM 179 CA ASN A 532 -6.536 5.785 -6.884 1.00 0.00 C ATOM 180 C ASN A 532 -7.231 5.341 -8.168 1.00 0.00 C ATOM 181 O ASN A 532 -7.637 6.167 -8.986 1.00 0.00 O ATOM 182 CB ASN A 532 -5.033 5.521 -6.988 1.00 0.00 C ATOM 183 CG ASN A 532 -4.219 6.472 -6.131 1.00 0.00 C ATOM 184 OD1 ASN A 532 -4.760 7.395 -5.523 1.00 0.00 O ATOM 185 ND2 ASN A 532 -2.911 6.249 -6.080 1.00 0.00 N ATOM 0 H ASN A 532 -6.909 4.091 -5.704 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.702 6.854 -6.752 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.825 4.495 -6.685 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.721 5.616 -8.028 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -2.312 6.855 -5.520 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -2.506 5.471 -6.601 1.00 0.00 H new ATOM 192 N CYS A 533 -7.366 4.030 -8.338 1.00 0.00 N ATOM 193 CA CYS A 533 -8.011 3.474 -9.521 1.00 0.00 C ATOM 194 C CYS A 533 -9.324 2.788 -9.153 1.00 0.00 C ATOM 195 O CYS A 533 -10.354 3.013 -9.787 1.00 0.00 O ATOM 196 CB CYS A 533 -7.080 2.479 -10.216 1.00 0.00 C ATOM 197 SG CYS A 533 -6.585 1.070 -9.172 1.00 0.00 S ATOM 0 H CYS A 533 -7.037 3.332 -7.671 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.229 4.295 -10.204 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.574 2.099 -11.110 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.184 3.005 -10.546 1.00 0.00 H new ATOM 202 N GLY A 534 -9.277 1.948 -8.123 1.00 0.00 N ATOM 203 CA GLY A 534 -10.468 1.242 -7.687 1.00 0.00 C ATOM 204 C GLY A 534 -10.266 -0.259 -7.637 1.00 0.00 C ATOM 205 O GLY A 534 -11.204 -1.028 -7.851 1.00 0.00 O ATOM 0 H GLY A 534 -8.436 1.744 -7.583 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.757 1.600 -6.699 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.291 1.472 -8.363 1.00 0.00 H new ATOM 209 N LYS A 535 -9.037 -0.680 -7.357 1.00 0.00 N ATOM 210 CA LYS A 535 -8.713 -2.100 -7.280 1.00 0.00 C ATOM 211 C LYS A 535 -8.853 -2.613 -5.850 1.00 0.00 C ATOM 212 O LYS A 535 -9.200 -1.859 -4.941 1.00 0.00 O ATOM 213 CB LYS A 535 -7.290 -2.347 -7.785 1.00 0.00 C ATOM 214 CG LYS A 535 -7.202 -2.525 -9.291 1.00 0.00 C ATOM 215 CD LYS A 535 -5.960 -3.304 -9.688 1.00 0.00 C ATOM 216 CE LYS A 535 -6.228 -4.801 -9.725 1.00 0.00 C ATOM 217 NZ LYS A 535 -6.228 -5.398 -8.361 1.00 0.00 N ATOM 0 H LYS A 535 -8.249 -0.058 -7.180 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.416 -2.643 -7.912 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.658 -1.510 -7.489 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.890 -3.236 -7.298 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -8.090 -3.046 -9.649 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.190 -1.548 -9.774 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -5.618 -2.970 -10.668 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -5.157 -3.095 -8.982 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -7.190 -4.986 -10.202 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -5.470 -5.291 -10.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -5.973 -6.404 -8.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -5.536 -4.901 -7.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -7.175 -5.306 -7.942 1.00 0.00 H new ATOM 231 N ALA A 536 -8.579 -3.899 -5.658 1.00 0.00 N ATOM 232 CA ALA A 536 -8.670 -4.511 -4.339 1.00 0.00 C ATOM 233 C ALA A 536 -7.632 -5.615 -4.172 1.00 0.00 C ATOM 234 O ALA A 536 -7.357 -6.369 -5.106 1.00 0.00 O ATOM 235 CB ALA A 536 -10.070 -5.062 -4.108 1.00 0.00 C ATOM 0 H ALA A 536 -8.292 -4.537 -6.400 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.466 -3.741 -3.595 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.124 -5.516 -3.119 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -10.796 -4.251 -4.175 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.295 -5.813 -4.865 1.00 0.00 H new ATOM 241 N PHE A 537 -7.057 -5.705 -2.978 1.00 0.00 N ATOM 242 CA PHE A 537 -6.046 -6.717 -2.690 1.00 0.00 C ATOM 243 C PHE A 537 -6.232 -7.287 -1.287 1.00 0.00 C ATOM 244 O PHE A 537 -5.921 -6.631 -0.292 1.00 0.00 O ATOM 245 CB PHE A 537 -4.644 -6.121 -2.829 1.00 0.00 C ATOM 246 CG PHE A 537 -4.443 -5.351 -4.103 1.00 0.00 C ATOM 247 CD1 PHE A 537 -5.111 -4.156 -4.317 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.587 -5.822 -5.085 1.00 0.00 C ATOM 249 CE1 PHE A 537 -4.929 -3.445 -5.489 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.401 -5.115 -6.259 1.00 0.00 C ATOM 251 CZ PHE A 537 -4.072 -3.925 -6.460 1.00 0.00 C ATOM 0 H PHE A 537 -7.273 -5.090 -2.194 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.162 -7.527 -3.410 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.452 -5.462 -1.982 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -3.910 -6.925 -2.780 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.781 -3.776 -3.560 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.059 -6.752 -4.932 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.456 -2.515 -5.645 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -2.732 -5.493 -7.018 1.00 0.00 H new ATOM 0 HZ PHE A 537 -3.927 -3.370 -7.375 1.00 0.00 H new ATOM 261 N SER A 538 -6.742 -8.512 -1.215 1.00 0.00 N ATOM 262 CA SER A 538 -6.974 -9.170 0.066 1.00 0.00 C ATOM 263 C SER A 538 -5.817 -8.911 1.027 1.00 0.00 C ATOM 264 O SER A 538 -6.012 -8.816 2.239 1.00 0.00 O ATOM 265 CB SER A 538 -7.156 -10.676 -0.136 1.00 0.00 C ATOM 266 OG SER A 538 -8.273 -10.947 -0.964 1.00 0.00 O ATOM 0 H SER A 538 -7.003 -9.069 -2.029 1.00 0.00 H new ATOM 0 HA SER A 538 -7.884 -8.756 0.500 1.00 0.00 H new ATOM 0 HB2 SER A 538 -6.256 -11.098 -0.584 1.00 0.00 H new ATOM 0 HB3 SER A 538 -7.289 -11.162 0.830 1.00 0.00 H new ATOM 0 HG SER A 538 -8.367 -11.916 -1.079 1.00 0.00 H new ATOM 272 N PHE A 539 -4.613 -8.797 0.477 1.00 0.00 N ATOM 273 CA PHE A 539 -3.424 -8.550 1.284 1.00 0.00 C ATOM 274 C PHE A 539 -3.065 -7.066 1.283 1.00 0.00 C ATOM 275 O PHE A 539 -3.149 -6.395 0.254 1.00 0.00 O ATOM 276 CB PHE A 539 -2.245 -9.371 0.758 1.00 0.00 C ATOM 277 CG PHE A 539 -2.137 -10.732 1.384 1.00 0.00 C ATOM 278 CD1 PHE A 539 -2.952 -11.770 0.963 1.00 0.00 C ATOM 279 CD2 PHE A 539 -1.219 -10.973 2.394 1.00 0.00 C ATOM 280 CE1 PHE A 539 -2.854 -13.023 1.538 1.00 0.00 C ATOM 281 CE2 PHE A 539 -1.117 -12.225 2.973 1.00 0.00 C ATOM 282 CZ PHE A 539 -1.935 -13.251 2.543 1.00 0.00 C ATOM 0 H PHE A 539 -4.435 -8.872 -0.525 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.641 -8.853 2.308 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.343 -9.483 -0.322 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.321 -8.822 0.939 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -3.672 -11.598 0.177 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -0.576 -10.174 2.733 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -3.496 -13.824 1.201 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -0.399 -12.400 3.760 1.00 0.00 H new ATOM 0 HZ PHE A 539 -1.856 -14.230 2.992 1.00 0.00 H new ATOM 292 N LYS A 540 -2.666 -6.560 2.445 1.00 0.00 N ATOM 293 CA LYS A 540 -2.293 -5.157 2.581 1.00 0.00 C ATOM 294 C LYS A 540 -1.037 -4.847 1.773 1.00 0.00 C ATOM 295 O LYS A 540 -1.032 -3.939 0.941 1.00 0.00 O ATOM 296 CB LYS A 540 -2.063 -4.810 4.054 1.00 0.00 C ATOM 297 CG LYS A 540 -1.628 -3.372 4.279 1.00 0.00 C ATOM 298 CD LYS A 540 -1.037 -3.179 5.665 1.00 0.00 C ATOM 299 CE LYS A 540 -0.682 -1.722 5.922 1.00 0.00 C ATOM 300 NZ LYS A 540 -0.245 -1.497 7.328 1.00 0.00 N ATOM 0 H LYS A 540 -2.593 -7.101 3.307 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.112 -4.550 2.194 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -2.982 -4.994 4.610 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.305 -5.478 4.462 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -0.891 -3.092 3.526 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.483 -2.708 4.151 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -1.750 -3.519 6.416 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -0.145 -3.796 5.770 1.00 0.00 H new ATOM 0 HE2 LYS A 540 0.113 -1.416 5.241 1.00 0.00 H new ATOM 0 HE3 LYS A 540 -1.546 -1.094 5.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 -0.012 -0.492 7.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 -1.012 -1.765 7.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 0.595 -2.077 7.527 1.00 0.00 H new ATOM 314 N SER A 541 0.024 -5.607 2.021 1.00 0.00 N ATOM 315 CA SER A 541 1.286 -5.411 1.318 1.00 0.00 C ATOM 316 C SER A 541 1.066 -5.367 -0.191 1.00 0.00 C ATOM 317 O SER A 541 1.544 -4.460 -0.871 1.00 0.00 O ATOM 318 CB SER A 541 2.269 -6.531 1.669 1.00 0.00 C ATOM 319 OG SER A 541 1.780 -7.790 1.241 1.00 0.00 O ATOM 0 H SER A 541 0.035 -6.365 2.704 1.00 0.00 H new ATOM 0 HA SER A 541 1.706 -4.456 1.635 1.00 0.00 H new ATOM 0 HB2 SER A 541 3.233 -6.333 1.201 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.436 -6.549 2.746 1.00 0.00 H new ATOM 0 HG SER A 541 2.426 -8.489 1.475 1.00 0.00 H new ATOM 325 N GLN A 542 0.339 -6.353 -0.706 1.00 0.00 N ATOM 326 CA GLN A 542 0.056 -6.427 -2.134 1.00 0.00 C ATOM 327 C GLN A 542 -0.436 -5.084 -2.662 1.00 0.00 C ATOM 328 O GLN A 542 0.159 -4.507 -3.573 1.00 0.00 O ATOM 329 CB GLN A 542 -0.987 -7.511 -2.413 1.00 0.00 C ATOM 330 CG GLN A 542 -0.493 -8.919 -2.123 1.00 0.00 C ATOM 331 CD GLN A 542 -1.317 -9.982 -2.824 1.00 0.00 C ATOM 332 OE1 GLN A 542 -1.620 -9.866 -4.011 1.00 0.00 O ATOM 333 NE2 GLN A 542 -1.683 -11.027 -2.090 1.00 0.00 N ATOM 0 H GLN A 542 -0.065 -7.111 -0.156 1.00 0.00 H new ATOM 0 HA GLN A 542 0.982 -6.682 -2.649 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -1.873 -7.314 -1.810 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.292 -7.450 -3.458 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.548 -9.007 -2.435 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.519 -9.095 -1.048 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -1.409 -11.082 -1.109 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -2.238 -11.774 -2.507 1.00 0.00 H new ATOM 342 N LEU A 543 -1.526 -4.590 -2.085 1.00 0.00 N ATOM 343 CA LEU A 543 -2.099 -3.314 -2.497 1.00 0.00 C ATOM 344 C LEU A 543 -1.020 -2.240 -2.600 1.00 0.00 C ATOM 345 O LEU A 543 -0.930 -1.531 -3.603 1.00 0.00 O ATOM 346 CB LEU A 543 -3.179 -2.874 -1.507 1.00 0.00 C ATOM 347 CG LEU A 543 -3.659 -1.427 -1.637 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.622 -1.287 -2.805 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.316 -0.966 -0.344 1.00 0.00 C ATOM 0 H LEU A 543 -2.031 -5.054 -1.330 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.549 -3.447 -3.481 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.040 -3.533 -1.622 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -2.798 -3.020 -0.496 1.00 0.00 H new ATOM 0 HG LEU A 543 -2.793 -0.793 -1.829 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -4.953 -0.251 -2.882 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -4.119 -1.577 -3.728 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.485 -1.933 -2.644 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -4.652 0.065 -0.454 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.171 -1.604 -0.123 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -3.596 -1.028 0.472 1.00 0.00 H new ATOM 361 N ILE A 544 -0.203 -2.128 -1.559 1.00 0.00 N ATOM 362 CA ILE A 544 0.872 -1.144 -1.534 1.00 0.00 C ATOM 363 C ILE A 544 1.790 -1.302 -2.741 1.00 0.00 C ATOM 364 O ILE A 544 2.236 -0.316 -3.328 1.00 0.00 O ATOM 365 CB ILE A 544 1.711 -1.258 -0.247 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.809 -1.160 0.985 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.782 -0.178 -0.215 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.506 -1.533 2.275 1.00 0.00 C ATOM 0 H ILE A 544 -0.265 -2.707 -0.721 1.00 0.00 H new ATOM 0 HA ILE A 544 0.401 -0.162 -1.565 1.00 0.00 H new ATOM 0 HB ILE A 544 2.204 -2.230 -0.236 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.430 -0.141 1.068 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.054 -1.811 0.846 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.366 -0.272 0.700 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.439 -0.291 -1.078 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.310 0.804 -0.245 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.807 -1.441 3.106 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.861 -2.562 2.212 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.353 -0.866 2.437 1.00 0.00 H new ATOM 380 N ILE A 545 2.067 -2.549 -3.108 1.00 0.00 N ATOM 381 CA ILE A 545 2.930 -2.836 -4.247 1.00 0.00 C ATOM 382 C ILE A 545 2.290 -2.372 -5.551 1.00 0.00 C ATOM 383 O ILE A 545 2.982 -1.954 -6.480 1.00 0.00 O ATOM 384 CB ILE A 545 3.245 -4.340 -4.350 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.996 -4.812 -3.104 1.00 0.00 C ATOM 386 CG2 ILE A 545 4.056 -4.627 -5.605 1.00 0.00 C ATOM 387 CD1 ILE A 545 4.079 -6.318 -2.982 1.00 0.00 C ATOM 0 H ILE A 545 1.706 -3.376 -2.633 1.00 0.00 H new ATOM 0 HA ILE A 545 3.859 -2.289 -4.085 1.00 0.00 H new ATOM 0 HB ILE A 545 2.306 -4.889 -4.415 1.00 0.00 H new ATOM 0 HG12 ILE A 545 5.005 -4.401 -3.121 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.503 -4.411 -2.219 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.271 -5.694 -5.663 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.487 -4.323 -6.483 1.00 0.00 H new ATOM 0 HG23 ILE A 545 4.992 -4.070 -5.568 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.625 -6.580 -2.076 1.00 0.00 H new ATOM 0 HD12 ILE A 545 3.073 -6.735 -2.933 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.599 -6.725 -3.849 1.00 0.00 H new ATOM 399 N HIS A 546 0.964 -2.446 -5.613 1.00 0.00 N ATOM 400 CA HIS A 546 0.230 -2.031 -6.803 1.00 0.00 C ATOM 401 C HIS A 546 0.209 -0.511 -6.926 1.00 0.00 C ATOM 402 O HIS A 546 0.541 0.041 -7.975 1.00 0.00 O ATOM 403 CB HIS A 546 -1.200 -2.571 -6.760 1.00 0.00 C ATOM 404 CG HIS A 546 -2.182 -1.724 -7.510 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.307 -1.753 -8.883 1.00 0.00 N ATOM 406 CD2 HIS A 546 -3.092 -0.824 -7.070 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.249 -0.905 -9.255 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.741 -0.328 -8.174 1.00 0.00 N ATOM 0 H HIS A 546 0.376 -2.789 -4.853 1.00 0.00 H new ATOM 0 HA HIS A 546 0.739 -2.441 -7.675 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.212 -3.579 -7.174 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.519 -2.649 -5.721 1.00 0.00 H new ATOM 0 HD1 HIS A 546 -1.758 -2.338 -9.513 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.274 -0.547 -6.042 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.563 -0.716 -10.271 1.00 0.00 H new ATOM 416 N GLN A 547 -0.183 0.160 -5.848 1.00 0.00 N ATOM 417 CA GLN A 547 -0.248 1.616 -5.836 1.00 0.00 C ATOM 418 C GLN A 547 1.037 2.223 -6.390 1.00 0.00 C ATOM 419 O GLN A 547 1.062 3.386 -6.794 1.00 0.00 O ATOM 420 CB GLN A 547 -0.496 2.126 -4.415 1.00 0.00 C ATOM 421 CG GLN A 547 -1.937 1.972 -3.956 1.00 0.00 C ATOM 422 CD GLN A 547 -2.104 2.208 -2.468 1.00 0.00 C ATOM 423 OE1 GLN A 547 -1.124 2.340 -1.735 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.351 2.262 -2.013 1.00 0.00 N ATOM 0 H GLN A 547 -0.460 -0.282 -4.971 1.00 0.00 H new ATOM 0 HA GLN A 547 -1.077 1.922 -6.474 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.155 1.588 -3.726 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.217 3.178 -4.362 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.566 2.674 -4.504 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.288 0.970 -4.203 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -4.134 2.147 -2.656 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.525 2.418 -1.020 1.00 0.00 H new ATOM 433 N ARG A 548 2.102 1.429 -6.405 1.00 0.00 N ATOM 434 CA ARG A 548 3.391 1.888 -6.907 1.00 0.00 C ATOM 435 C ARG A 548 3.260 2.426 -8.329 1.00 0.00 C ATOM 436 O ARG A 548 4.088 3.215 -8.784 1.00 0.00 O ATOM 437 CB ARG A 548 4.411 0.749 -6.873 1.00 0.00 C ATOM 438 CG ARG A 548 4.606 0.147 -5.491 1.00 0.00 C ATOM 439 CD ARG A 548 5.623 -0.984 -5.514 1.00 0.00 C ATOM 440 NE ARG A 548 6.077 -1.339 -4.173 1.00 0.00 N ATOM 441 CZ ARG A 548 6.644 -2.502 -3.873 1.00 0.00 C ATOM 442 NH1 ARG A 548 6.827 -3.417 -4.816 1.00 0.00 N ATOM 443 NH2 ARG A 548 7.031 -2.752 -2.629 1.00 0.00 N ATOM 0 H ARG A 548 2.098 0.464 -6.075 1.00 0.00 H new ATOM 0 HA ARG A 548 3.737 2.695 -6.262 1.00 0.00 H new ATOM 0 HB2 ARG A 548 4.091 -0.035 -7.560 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.369 1.120 -7.237 1.00 0.00 H new ATOM 0 HG2 ARG A 548 4.937 0.921 -4.799 1.00 0.00 H new ATOM 0 HG3 ARG A 548 3.653 -0.227 -5.118 1.00 0.00 H new ATOM 0 HD2 ARG A 548 5.181 -1.859 -5.991 1.00 0.00 H new ATOM 0 HD3 ARG A 548 6.479 -0.689 -6.120 1.00 0.00 H new ATOM 0 HE ARG A 548 5.952 -0.657 -3.425 1.00 0.00 H new ATOM 0 HH11 ARG A 548 6.532 -3.228 -5.774 1.00 0.00 H new ATOM 0 HH12 ARG A 548 7.263 -4.309 -4.583 1.00 0.00 H new ATOM 0 HH21 ARG A 548 6.893 -2.051 -1.901 1.00 0.00 H new ATOM 0 HH22 ARG A 548 7.466 -3.646 -2.400 1.00 0.00 H new ATOM 457 N ILE A 549 2.214 1.993 -9.026 1.00 0.00 N ATOM 458 CA ILE A 549 1.975 2.431 -10.395 1.00 0.00 C ATOM 459 C ILE A 549 1.437 3.857 -10.430 1.00 0.00 C ATOM 460 O ILE A 549 1.666 4.595 -11.389 1.00 0.00 O ATOM 461 CB ILE A 549 0.982 1.502 -11.118 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.421 1.661 -10.528 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.443 0.055 -11.020 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.494 0.945 -11.319 1.00 0.00 C ATOM 0 H ILE A 549 1.519 1.340 -8.665 1.00 0.00 H new ATOM 0 HA ILE A 549 2.935 2.395 -10.910 1.00 0.00 H new ATOM 0 HB ILE A 549 0.947 1.781 -12.171 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.421 1.283 -9.506 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.666 2.722 -10.476 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.731 -0.589 -11.536 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.425 -0.046 -11.482 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.504 -0.237 -9.972 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.462 1.101 -10.843 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.521 1.339 -12.335 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.273 -0.122 -11.350 1.00 0.00 H new ATOM 476 N HIS A 550 0.723 4.240 -9.377 1.00 0.00 N ATOM 477 CA HIS A 550 0.154 5.580 -9.285 1.00 0.00 C ATOM 478 C HIS A 550 1.195 6.580 -8.791 1.00 0.00 C ATOM 479 O HIS A 550 1.413 7.623 -9.408 1.00 0.00 O ATOM 480 CB HIS A 550 -1.056 5.581 -8.350 1.00 0.00 C ATOM 481 CG HIS A 550 -2.124 4.611 -8.752 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.734 4.633 -9.989 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.690 3.586 -8.073 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.630 3.664 -10.052 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.623 3.014 -8.903 1.00 0.00 N ATOM 0 H HIS A 550 0.524 3.642 -8.575 1.00 0.00 H new ATOM 0 HA HIS A 550 -0.167 5.880 -10.282 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.724 5.345 -7.339 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.481 6.584 -8.320 1.00 0.00 H new ATOM 0 HD1 HIS A 550 -2.526 5.294 -10.738 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.452 3.276 -7.066 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.261 3.441 -10.900 1.00 0.00 H new ATOM 493 N THR A 551 1.835 6.255 -7.672 1.00 0.00 N ATOM 494 CA THR A 551 2.852 7.124 -7.093 1.00 0.00 C ATOM 495 C THR A 551 4.123 7.120 -7.935 1.00 0.00 C ATOM 496 O THR A 551 4.996 7.970 -7.762 1.00 0.00 O ATOM 497 CB THR A 551 3.201 6.700 -5.654 1.00 0.00 C ATOM 498 OG1 THR A 551 4.066 7.670 -5.054 1.00 0.00 O ATOM 499 CG2 THR A 551 3.874 5.336 -5.640 1.00 0.00 C ATOM 0 H THR A 551 1.667 5.396 -7.149 1.00 0.00 H new ATOM 0 HA THR A 551 2.434 8.131 -7.075 1.00 0.00 H new ATOM 0 HB THR A 551 2.275 6.637 -5.083 1.00 0.00 H new ATOM 0 HG1 THR A 551 4.627 8.080 -5.745 1.00 0.00 H new ATOM 0 HG21 THR A 551 4.111 5.058 -4.613 1.00 0.00 H new ATOM 0 HG22 THR A 551 3.202 4.594 -6.071 1.00 0.00 H new ATOM 0 HG23 THR A 551 4.792 5.377 -6.226 1.00 0.00 H new ATOM 507 N GLY A 552 4.220 6.158 -8.847 1.00 0.00 N ATOM 508 CA GLY A 552 5.388 6.062 -9.703 1.00 0.00 C ATOM 509 C GLY A 552 6.652 5.750 -8.926 1.00 0.00 C ATOM 510 O GLY A 552 7.369 6.657 -8.504 1.00 0.00 O ATOM 0 H GLY A 552 3.511 5.443 -9.009 1.00 0.00 H new ATOM 0 HA2 GLY A 552 5.224 5.286 -10.451 1.00 0.00 H new ATOM 0 HA3 GLY A 552 5.518 7.001 -10.241 1.00 0.00 H new ATOM 514 N GLU A 553 6.924 4.463 -8.734 1.00 0.00 N ATOM 515 CA GLU A 553 8.109 4.034 -8.000 1.00 0.00 C ATOM 516 C GLU A 553 9.234 3.652 -8.957 1.00 0.00 C ATOM 517 O GLU A 553 8.986 3.171 -10.063 1.00 0.00 O ATOM 518 CB GLU A 553 7.772 2.849 -7.092 1.00 0.00 C ATOM 519 CG GLU A 553 6.808 3.196 -5.971 1.00 0.00 C ATOM 520 CD GLU A 553 7.486 3.909 -4.817 1.00 0.00 C ATOM 521 OE1 GLU A 553 8.587 4.461 -5.027 1.00 0.00 O ATOM 522 OE2 GLU A 553 6.918 3.914 -3.705 1.00 0.00 O ATOM 0 H GLU A 553 6.340 3.700 -9.076 1.00 0.00 H new ATOM 0 HA GLU A 553 8.446 4.869 -7.386 1.00 0.00 H new ATOM 0 HB2 GLU A 553 7.341 2.050 -7.696 1.00 0.00 H new ATOM 0 HB3 GLU A 553 8.694 2.460 -6.660 1.00 0.00 H new ATOM 0 HG2 GLU A 553 6.011 3.827 -6.365 1.00 0.00 H new ATOM 0 HG3 GLU A 553 6.340 2.283 -5.604 1.00 0.00 H new ATOM 529 N SER A 554 10.471 3.872 -8.525 1.00 0.00 N ATOM 530 CA SER A 554 11.635 3.555 -9.344 1.00 0.00 C ATOM 531 C SER A 554 11.537 2.139 -9.903 1.00 0.00 C ATOM 532 O SER A 554 11.536 1.938 -11.117 1.00 0.00 O ATOM 533 CB SER A 554 12.918 3.704 -8.524 1.00 0.00 C ATOM 534 OG SER A 554 13.388 5.041 -8.550 1.00 0.00 O ATOM 0 H SER A 554 10.693 4.269 -7.612 1.00 0.00 H new ATOM 0 HA SER A 554 11.662 4.255 -10.179 1.00 0.00 H new ATOM 0 HB2 SER A 554 12.732 3.401 -7.494 1.00 0.00 H new ATOM 0 HB3 SER A 554 13.685 3.038 -8.919 1.00 0.00 H new ATOM 0 HG SER A 554 14.208 5.110 -8.017 1.00 0.00 H new ATOM 540 N GLY A 555 11.454 1.160 -9.007 1.00 0.00 N ATOM 541 CA GLY A 555 11.357 -0.225 -9.429 1.00 0.00 C ATOM 542 C GLY A 555 12.715 -0.866 -9.633 1.00 0.00 C ATOM 543 O GLY A 555 13.242 -0.915 -10.745 1.00 0.00 O ATOM 0 H GLY A 555 11.452 1.301 -7.997 1.00 0.00 H new ATOM 0 HA2 GLY A 555 10.800 -0.791 -8.682 1.00 0.00 H new ATOM 0 HA3 GLY A 555 10.790 -0.279 -10.358 1.00 0.00 H new ATOM 547 N PRO A 556 13.306 -1.370 -8.539 1.00 0.00 N ATOM 548 CA PRO A 556 14.620 -2.019 -8.578 1.00 0.00 C ATOM 549 C PRO A 556 14.582 -3.363 -9.297 1.00 0.00 C ATOM 550 O PRO A 556 15.422 -3.644 -10.152 1.00 0.00 O ATOM 551 CB PRO A 556 14.962 -2.214 -7.098 1.00 0.00 C ATOM 552 CG PRO A 556 13.643 -2.263 -6.407 1.00 0.00 C ATOM 553 CD PRO A 556 12.736 -1.347 -7.182 1.00 0.00 C ATOM 0 HA PRO A 556 15.352 -1.425 -9.125 1.00 0.00 H new ATOM 0 HB2 PRO A 556 15.526 -3.133 -6.940 1.00 0.00 H new ATOM 0 HB3 PRO A 556 15.575 -1.395 -6.722 1.00 0.00 H new ATOM 0 HG2 PRO A 556 13.249 -3.279 -6.389 1.00 0.00 H new ATOM 0 HG3 PRO A 556 13.733 -1.938 -5.370 1.00 0.00 H new ATOM 0 HD2 PRO A 556 11.705 -1.701 -7.173 1.00 0.00 H new ATOM 0 HD3 PRO A 556 12.731 -0.340 -6.765 1.00 0.00 H new ATOM 561 N SER A 557 13.602 -4.190 -8.946 1.00 0.00 N ATOM 562 CA SER A 557 13.457 -5.506 -9.556 1.00 0.00 C ATOM 563 C SER A 557 12.584 -5.433 -10.805 1.00 0.00 C ATOM 564 O SER A 557 12.951 -5.942 -11.863 1.00 0.00 O ATOM 565 CB SER A 557 12.853 -6.492 -8.554 1.00 0.00 C ATOM 566 OG SER A 557 12.943 -7.824 -9.032 1.00 0.00 O ATOM 0 H SER A 557 12.897 -3.971 -8.242 1.00 0.00 H new ATOM 0 HA SER A 557 14.448 -5.856 -9.847 1.00 0.00 H new ATOM 0 HB2 SER A 557 13.372 -6.409 -7.599 1.00 0.00 H new ATOM 0 HB3 SER A 557 11.809 -6.237 -8.372 1.00 0.00 H new ATOM 0 HG SER A 557 12.552 -8.435 -8.373 1.00 0.00 H new ATOM 572 N SER A 558 11.425 -4.796 -10.672 1.00 0.00 N ATOM 573 CA SER A 558 10.496 -4.658 -11.787 1.00 0.00 C ATOM 574 C SER A 558 9.733 -3.340 -11.700 1.00 0.00 C ATOM 575 O SER A 558 9.625 -2.742 -10.630 1.00 0.00 O ATOM 576 CB SER A 558 9.512 -5.829 -11.806 1.00 0.00 C ATOM 577 OG SER A 558 8.632 -5.774 -10.697 1.00 0.00 O ATOM 0 H SER A 558 11.107 -4.367 -9.803 1.00 0.00 H new ATOM 0 HA SER A 558 11.074 -4.662 -12.711 1.00 0.00 H new ATOM 0 HB2 SER A 558 8.937 -5.810 -12.732 1.00 0.00 H new ATOM 0 HB3 SER A 558 10.062 -6.770 -11.792 1.00 0.00 H new ATOM 0 HG SER A 558 8.012 -6.532 -10.733 1.00 0.00 H new ATOM 583 N GLY A 559 9.206 -2.891 -12.835 1.00 0.00 N ATOM 584 CA GLY A 559 8.460 -1.647 -12.866 1.00 0.00 C ATOM 585 C GLY A 559 7.016 -1.826 -12.441 1.00 0.00 C ATOM 586 O GLY A 559 6.098 -1.435 -13.161 1.00 0.00 O ATOM 0 H GLY A 559 9.283 -3.367 -13.734 1.00 0.00 H new ATOM 0 HA2 GLY A 559 8.941 -0.922 -12.210 1.00 0.00 H new ATOM 0 HA3 GLY A 559 8.490 -1.234 -13.874 1.00 0.00 H new TER 590 GLY A 559 HETATM 591 ZN ZN A 201 -4.566 1.542 -7.992 1.00 0.00 ZN