USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 275 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 30 HIS HE2 : A 30 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -99:sc= 0.0391 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -176:sc= 1.23 (180deg=1.14) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 150:sc= -0.17 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0581 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.735 -18.478 -24.246 1.00 0.00 N ATOM 2 CA GLY A 1 -10.678 -18.445 -23.211 1.00 0.00 C ATOM 3 C GLY A 1 -11.239 -18.090 -21.841 1.00 0.00 C ATOM 4 O GLY A 1 -12.273 -17.428 -21.738 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.028 -19.462 -24.412 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.554 -17.923 -23.924 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.368 -18.072 -25.130 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.187 -19.417 -23.162 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.917 -17.717 -23.492 1.00 0.00 H new ATOM 10 N SER A 2 -10.557 -18.517 -20.772 1.00 0.00 N ATOM 11 CA SER A 2 -11.011 -18.360 -19.373 1.00 0.00 C ATOM 12 C SER A 2 -10.776 -16.962 -18.772 1.00 0.00 C ATOM 13 O SER A 2 -11.313 -16.651 -17.706 1.00 0.00 O ATOM 14 CB SER A 2 -10.330 -19.412 -18.485 1.00 0.00 C ATOM 15 OG SER A 2 -10.543 -20.720 -18.997 1.00 0.00 O ATOM 0 H SER A 2 -9.657 -18.991 -20.849 1.00 0.00 H new ATOM 0 HA SER A 2 -12.092 -18.500 -19.400 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.261 -19.209 -18.428 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.722 -19.346 -17.470 1.00 0.00 H new ATOM 0 HG SER A 2 -10.100 -21.374 -18.418 1.00 0.00 H new ATOM 21 N SER A 3 -9.974 -16.115 -19.428 1.00 0.00 N ATOM 22 CA SER A 3 -9.607 -14.767 -18.961 1.00 0.00 C ATOM 23 C SER A 3 -10.788 -13.781 -18.945 1.00 0.00 C ATOM 24 O SER A 3 -11.723 -13.886 -19.744 1.00 0.00 O ATOM 25 CB SER A 3 -8.478 -14.193 -19.830 1.00 0.00 C ATOM 26 OG SER A 3 -7.364 -15.076 -19.849 1.00 0.00 O ATOM 0 H SER A 3 -9.549 -16.352 -20.324 1.00 0.00 H new ATOM 0 HA SER A 3 -9.274 -14.885 -17.930 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.839 -14.032 -20.846 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.172 -13.221 -19.443 1.00 0.00 H new ATOM 0 HG SER A 3 -6.655 -14.696 -20.408 1.00 0.00 H new ATOM 32 N GLY A 4 -10.725 -12.787 -18.053 1.00 0.00 N ATOM 33 CA GLY A 4 -11.728 -11.724 -17.901 1.00 0.00 C ATOM 34 C GLY A 4 -11.294 -10.628 -16.918 1.00 0.00 C ATOM 35 O GLY A 4 -10.229 -10.720 -16.299 1.00 0.00 O ATOM 0 H GLY A 4 -9.951 -12.696 -17.395 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.924 -11.275 -18.875 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.665 -12.162 -17.558 1.00 0.00 H new ATOM 39 N SER A 5 -12.111 -9.581 -16.776 1.00 0.00 N ATOM 40 CA SER A 5 -11.853 -8.446 -15.875 1.00 0.00 C ATOM 41 C SER A 5 -12.117 -8.777 -14.396 1.00 0.00 C ATOM 42 O SER A 5 -13.002 -9.570 -14.059 1.00 0.00 O ATOM 43 CB SER A 5 -12.648 -7.211 -16.322 1.00 0.00 C ATOM 44 OG SER A 5 -14.037 -7.496 -16.431 1.00 0.00 O ATOM 0 H SER A 5 -12.987 -9.493 -17.291 1.00 0.00 H new ATOM 0 HA SER A 5 -10.789 -8.222 -15.947 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.497 -6.402 -15.608 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.271 -6.863 -17.283 1.00 0.00 H new ATOM 0 HG SER A 5 -14.515 -6.689 -16.716 1.00 0.00 H new ATOM 50 N SER A 6 -11.331 -8.167 -13.505 1.00 0.00 N ATOM 51 CA SER A 6 -11.379 -8.358 -12.044 1.00 0.00 C ATOM 52 C SER A 6 -10.743 -7.174 -11.290 1.00 0.00 C ATOM 53 O SER A 6 -10.075 -6.326 -11.891 1.00 0.00 O ATOM 54 CB SER A 6 -10.665 -9.669 -11.660 1.00 0.00 C ATOM 55 OG SER A 6 -9.309 -9.675 -12.089 1.00 0.00 O ATOM 0 H SER A 6 -10.614 -7.499 -13.788 1.00 0.00 H new ATOM 0 HA SER A 6 -12.428 -8.413 -11.752 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.705 -9.802 -10.579 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.191 -10.514 -12.105 1.00 0.00 H new ATOM 0 HG SER A 6 -8.887 -10.520 -11.827 1.00 0.00 H new ATOM 61 N GLY A 7 -10.944 -7.107 -9.968 1.00 0.00 N ATOM 62 CA GLY A 7 -10.252 -6.154 -9.088 1.00 0.00 C ATOM 63 C GLY A 7 -8.742 -6.434 -8.986 1.00 0.00 C ATOM 64 O GLY A 7 -8.309 -7.587 -9.078 1.00 0.00 O ATOM 0 H GLY A 7 -11.596 -7.717 -9.474 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.406 -5.142 -9.462 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.694 -6.197 -8.093 1.00 0.00 H new ATOM 68 N ILE A 8 -7.940 -5.381 -8.795 1.00 0.00 N ATOM 69 CA ILE A 8 -6.466 -5.424 -8.812 1.00 0.00 C ATOM 70 C ILE A 8 -5.840 -4.879 -7.520 1.00 0.00 C ATOM 71 O ILE A 8 -6.426 -4.052 -6.817 1.00 0.00 O ATOM 72 CB ILE A 8 -5.891 -4.717 -10.062 1.00 0.00 C ATOM 73 CG1 ILE A 8 -6.259 -3.214 -10.117 1.00 0.00 C ATOM 74 CG2 ILE A 8 -6.325 -5.461 -11.337 1.00 0.00 C ATOM 75 CD1 ILE A 8 -5.535 -2.455 -11.232 1.00 0.00 C ATOM 0 H ILE A 8 -8.305 -4.445 -8.619 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.190 -6.477 -8.868 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.804 -4.754 -9.994 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.335 -3.115 -10.259 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.020 -2.753 -9.159 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.915 -4.955 -12.211 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.955 -6.486 -11.304 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.413 -5.470 -11.400 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.838 -1.408 -11.215 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.458 -2.524 -11.079 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.793 -2.892 -12.197 1.00 0.00 H new ATOM 87 N LEU A 9 -4.620 -5.334 -7.228 1.00 0.00 N ATOM 88 CA LEU A 9 -3.785 -4.840 -6.131 1.00 0.00 C ATOM 89 C LEU A 9 -3.047 -3.554 -6.541 1.00 0.00 C ATOM 90 O LEU A 9 -2.513 -3.450 -7.648 1.00 0.00 O ATOM 91 CB LEU A 9 -2.769 -5.927 -5.711 1.00 0.00 C ATOM 92 CG LEU A 9 -3.268 -7.072 -4.805 1.00 0.00 C ATOM 93 CD1 LEU A 9 -3.631 -6.569 -3.408 1.00 0.00 C ATOM 94 CD2 LEU A 9 -4.470 -7.837 -5.355 1.00 0.00 C ATOM 0 H LEU A 9 -4.173 -6.078 -7.764 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.430 -4.607 -5.284 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.362 -6.372 -6.619 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.943 -5.433 -5.200 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.423 -7.759 -4.765 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.978 -7.404 -2.799 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.753 -6.121 -2.943 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.421 -5.822 -3.484 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.753 -8.623 -4.654 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.307 -7.152 -5.489 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.209 -8.283 -6.315 1.00 0.00 H new ATOM 106 N LEU A 10 -2.978 -2.597 -5.617 1.00 0.00 N ATOM 107 CA LEU A 10 -2.134 -1.402 -5.684 1.00 0.00 C ATOM 108 C LEU A 10 -0.803 -1.700 -4.969 1.00 0.00 C ATOM 109 O LEU A 10 -0.780 -2.517 -4.045 1.00 0.00 O ATOM 110 CB LEU A 10 -2.858 -0.207 -5.029 1.00 0.00 C ATOM 111 CG LEU A 10 -4.307 0.049 -5.489 1.00 0.00 C ATOM 112 CD1 LEU A 10 -4.886 1.224 -4.701 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.393 0.372 -6.981 1.00 0.00 C ATOM 0 H LEU A 10 -3.533 -2.634 -4.762 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.933 -1.141 -6.723 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.864 -0.360 -3.950 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.274 0.693 -5.220 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.874 -0.864 -5.307 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.911 1.408 -5.023 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.877 0.988 -3.637 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.283 2.114 -4.880 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.433 0.544 -7.257 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.808 1.267 -7.194 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.999 -0.465 -7.558 1.00 0.00 H new ATOM 125 N LYS A 11 0.297 -1.046 -5.365 1.00 0.00 N ATOM 126 CA LYS A 11 1.645 -1.273 -4.804 1.00 0.00 C ATOM 127 C LYS A 11 2.339 0.015 -4.349 1.00 0.00 C ATOM 128 O LYS A 11 2.136 1.086 -4.926 1.00 0.00 O ATOM 129 CB LYS A 11 2.533 -2.036 -5.804 1.00 0.00 C ATOM 130 CG LYS A 11 2.083 -3.494 -5.988 1.00 0.00 C ATOM 131 CD LYS A 11 3.025 -4.312 -6.889 1.00 0.00 C ATOM 132 CE LYS A 11 4.447 -4.515 -6.332 1.00 0.00 C ATOM 133 NZ LYS A 11 4.478 -5.376 -5.120 1.00 0.00 N ATOM 0 H LYS A 11 0.280 -0.333 -6.094 1.00 0.00 H new ATOM 0 HA LYS A 11 1.502 -1.881 -3.911 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.512 -1.527 -6.768 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.566 -2.018 -5.457 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.019 -3.973 -5.011 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.081 -3.506 -6.416 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.577 -5.290 -7.064 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.098 -3.817 -7.857 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.074 -4.961 -7.104 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.880 -3.544 -6.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.449 -5.422 -4.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.850 -4.976 -4.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.156 -6.334 -5.366 1.00 0.00 H new ATOM 147 N CYS A 12 3.195 -0.126 -3.338 1.00 0.00 N ATOM 148 CA CYS A 12 4.055 0.928 -2.809 1.00 0.00 C ATOM 149 C CYS A 12 5.183 1.302 -3.809 1.00 0.00 C ATOM 150 O CYS A 12 5.826 0.400 -4.362 1.00 0.00 O ATOM 151 CB CYS A 12 4.590 0.408 -1.473 1.00 0.00 C ATOM 152 SG CYS A 12 5.499 1.703 -0.584 1.00 0.00 S ATOM 0 H CYS A 12 3.312 -1.012 -2.847 1.00 0.00 H new ATOM 0 HA CYS A 12 3.505 1.857 -2.658 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.762 0.054 -0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.245 -0.446 -1.648 1.00 0.00 H new ATOM 157 N PRO A 13 5.437 2.603 -4.072 1.00 0.00 N ATOM 158 CA PRO A 13 6.429 3.064 -5.046 1.00 0.00 C ATOM 159 C PRO A 13 7.857 3.188 -4.477 1.00 0.00 C ATOM 160 O PRO A 13 8.808 3.350 -5.245 1.00 0.00 O ATOM 161 CB PRO A 13 5.900 4.429 -5.497 1.00 0.00 C ATOM 162 CG PRO A 13 5.269 4.985 -4.220 1.00 0.00 C ATOM 163 CD PRO A 13 4.679 3.737 -3.565 1.00 0.00 C ATOM 0 HA PRO A 13 6.535 2.344 -5.857 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.700 5.071 -5.866 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.170 4.335 -6.301 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.008 5.467 -3.580 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.502 5.729 -4.438 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.753 3.798 -2.479 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.621 3.635 -3.808 1.00 0.00 H new ATOM 171 N THR A 14 8.027 3.151 -3.150 1.00 0.00 N ATOM 172 CA THR A 14 9.305 3.445 -2.471 1.00 0.00 C ATOM 173 C THR A 14 10.346 2.339 -2.689 1.00 0.00 C ATOM 174 O THR A 14 10.019 1.150 -2.697 1.00 0.00 O ATOM 175 CB THR A 14 9.072 3.703 -0.972 1.00 0.00 C ATOM 176 OG1 THR A 14 8.096 4.717 -0.820 1.00 0.00 O ATOM 177 CG2 THR A 14 10.318 4.193 -0.233 1.00 0.00 C ATOM 0 H THR A 14 7.274 2.913 -2.505 1.00 0.00 H new ATOM 0 HA THR A 14 9.713 4.351 -2.919 1.00 0.00 H new ATOM 0 HB THR A 14 8.767 2.746 -0.549 1.00 0.00 H new ATOM 0 HG1 THR A 14 7.943 4.884 0.134 1.00 0.00 H new ATOM 0 HG21 THR A 14 10.078 4.354 0.818 1.00 0.00 H new ATOM 0 HG22 THR A 14 11.107 3.446 -0.315 1.00 0.00 H new ATOM 0 HG23 THR A 14 10.658 5.130 -0.675 1.00 0.00 H new ATOM 185 N ASP A 15 11.619 2.712 -2.857 1.00 0.00 N ATOM 186 CA ASP A 15 12.722 1.761 -3.045 1.00 0.00 C ATOM 187 C ASP A 15 12.956 0.867 -1.808 1.00 0.00 C ATOM 188 O ASP A 15 12.823 1.305 -0.663 1.00 0.00 O ATOM 189 CB ASP A 15 14.001 2.492 -3.482 1.00 0.00 C ATOM 190 CG ASP A 15 14.602 3.390 -2.386 1.00 0.00 C ATOM 191 OD1 ASP A 15 14.099 4.524 -2.189 1.00 0.00 O ATOM 192 OD2 ASP A 15 15.604 2.983 -1.750 1.00 0.00 O ATOM 0 H ASP A 15 11.916 3.688 -2.867 1.00 0.00 H new ATOM 0 HA ASP A 15 12.432 1.083 -3.848 1.00 0.00 H new ATOM 0 HB2 ASP A 15 14.745 1.755 -3.785 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.780 3.101 -4.359 1.00 0.00 H new ATOM 197 N GLY A 16 13.273 -0.412 -2.044 1.00 0.00 N ATOM 198 CA GLY A 16 13.411 -1.443 -1.002 1.00 0.00 C ATOM 199 C GLY A 16 12.088 -1.961 -0.405 1.00 0.00 C ATOM 200 O GLY A 16 12.111 -2.929 0.361 1.00 0.00 O ATOM 0 H GLY A 16 13.445 -0.769 -2.984 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.956 -2.289 -1.421 1.00 0.00 H new ATOM 0 HA3 GLY A 16 14.021 -1.039 -0.194 1.00 0.00 H new ATOM 204 N CYS A 17 10.946 -1.359 -0.762 1.00 0.00 N ATOM 205 CA CYS A 17 9.596 -1.767 -0.367 1.00 0.00 C ATOM 206 C CYS A 17 8.924 -2.623 -1.464 1.00 0.00 C ATOM 207 O CYS A 17 9.244 -2.516 -2.651 1.00 0.00 O ATOM 208 CB CYS A 17 8.809 -0.498 -0.017 1.00 0.00 C ATOM 209 SG CYS A 17 7.362 -0.904 1.008 1.00 0.00 S ATOM 0 H CYS A 17 10.941 -0.535 -1.363 1.00 0.00 H new ATOM 0 HA CYS A 17 9.627 -2.412 0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.454 0.201 0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.486 -0.000 -0.931 1.00 0.00 H new ATOM 214 N ASP A 18 7.988 -3.480 -1.056 1.00 0.00 N ATOM 215 CA ASP A 18 7.209 -4.368 -1.939 1.00 0.00 C ATOM 216 C ASP A 18 5.737 -4.531 -1.492 1.00 0.00 C ATOM 217 O ASP A 18 5.014 -5.400 -1.987 1.00 0.00 O ATOM 218 CB ASP A 18 7.944 -5.718 -2.064 1.00 0.00 C ATOM 219 CG ASP A 18 7.394 -6.616 -3.188 1.00 0.00 C ATOM 220 OD1 ASP A 18 7.032 -6.093 -4.273 1.00 0.00 O ATOM 221 OD2 ASP A 18 7.350 -7.856 -3.005 1.00 0.00 O ATOM 0 H ASP A 18 7.738 -3.584 -0.072 1.00 0.00 H new ATOM 0 HA ASP A 18 7.144 -3.906 -2.924 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.003 -5.531 -2.245 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.872 -6.251 -1.116 1.00 0.00 H new ATOM 226 N TYR A 19 5.277 -3.693 -0.555 1.00 0.00 N ATOM 227 CA TYR A 19 3.923 -3.725 0.006 1.00 0.00 C ATOM 228 C TYR A 19 2.831 -3.597 -1.074 1.00 0.00 C ATOM 229 O TYR A 19 2.981 -2.852 -2.050 1.00 0.00 O ATOM 230 CB TYR A 19 3.803 -2.612 1.057 1.00 0.00 C ATOM 231 CG TYR A 19 2.403 -2.379 1.599 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.955 -3.091 2.730 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.547 -1.448 0.973 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.661 -2.868 3.241 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.256 -1.221 1.485 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.194 -1.928 2.619 1.00 0.00 C ATOM 237 OH TYR A 19 -1.442 -1.699 3.109 1.00 0.00 O ATOM 0 H TYR A 19 5.854 -2.953 -0.155 1.00 0.00 H new ATOM 0 HA TYR A 19 3.763 -4.697 0.473 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.463 -2.850 1.891 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.165 -1.681 0.620 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.606 -3.810 3.206 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.883 -0.909 0.100 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.322 -3.415 4.108 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.393 -0.502 1.007 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.890 -1.022 2.560 1.00 0.00 H new ATOM 247 N SER A 20 1.717 -4.308 -0.872 1.00 0.00 N ATOM 248 CA SER A 20 0.535 -4.265 -1.741 1.00 0.00 C ATOM 249 C SER A 20 -0.789 -4.350 -0.970 1.00 0.00 C ATOM 250 O SER A 20 -0.864 -4.934 0.115 1.00 0.00 O ATOM 251 CB SER A 20 0.602 -5.361 -2.814 1.00 0.00 C ATOM 252 OG SER A 20 0.506 -6.664 -2.262 1.00 0.00 O ATOM 0 H SER A 20 1.609 -4.944 -0.082 1.00 0.00 H new ATOM 0 HA SER A 20 0.552 -3.288 -2.225 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.205 -5.213 -3.532 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.539 -5.270 -3.364 1.00 0.00 H new ATOM 0 HG SER A 20 0.551 -7.328 -2.981 1.00 0.00 H new ATOM 258 N THR A 21 -1.843 -3.750 -1.531 1.00 0.00 N ATOM 259 CA THR A 21 -3.201 -3.709 -0.954 1.00 0.00 C ATOM 260 C THR A 21 -4.262 -3.380 -2.015 1.00 0.00 C ATOM 261 O THR A 21 -3.957 -2.651 -2.960 1.00 0.00 O ATOM 262 CB THR A 21 -3.258 -2.675 0.186 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.551 -2.603 0.738 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.885 -1.254 -0.236 1.00 0.00 C ATOM 0 H THR A 21 -1.779 -3.264 -2.425 1.00 0.00 H new ATOM 0 HA THR A 21 -3.423 -4.700 -0.559 1.00 0.00 H new ATOM 0 HB THR A 21 -2.522 -3.032 0.906 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.489 -2.358 1.685 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.951 -0.589 0.625 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.866 -1.245 -0.624 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.571 -0.913 -1.011 1.00 0.00 H new ATOM 272 N PRO A 22 -5.509 -3.879 -1.909 1.00 0.00 N ATOM 273 CA PRO A 22 -6.580 -3.525 -2.842 1.00 0.00 C ATOM 274 C PRO A 22 -7.193 -2.132 -2.583 1.00 0.00 C ATOM 275 O PRO A 22 -7.981 -1.661 -3.406 1.00 0.00 O ATOM 276 CB PRO A 22 -7.614 -4.645 -2.685 1.00 0.00 C ATOM 277 CG PRO A 22 -7.471 -5.045 -1.218 1.00 0.00 C ATOM 278 CD PRO A 22 -5.972 -4.896 -0.970 1.00 0.00 C ATOM 0 HA PRO A 22 -6.198 -3.446 -3.860 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.622 -4.298 -2.912 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.407 -5.481 -3.353 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -8.055 -4.398 -0.564 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.810 -6.066 -1.042 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.775 -4.596 0.059 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.454 -5.841 -1.131 1.00 0.00 H new ATOM 286 N ASP A 23 -6.866 -1.464 -1.467 1.00 0.00 N ATOM 287 CA ASP A 23 -7.486 -0.193 -1.054 1.00 0.00 C ATOM 288 C ASP A 23 -6.523 1.009 -1.135 1.00 0.00 C ATOM 289 O ASP A 23 -5.425 0.988 -0.570 1.00 0.00 O ATOM 290 CB ASP A 23 -8.045 -0.330 0.368 1.00 0.00 C ATOM 291 CG ASP A 23 -9.111 0.735 0.654 1.00 0.00 C ATOM 292 OD1 ASP A 23 -8.735 1.923 0.753 1.00 0.00 O ATOM 293 OD2 ASP A 23 -10.311 0.387 0.759 1.00 0.00 O ATOM 0 H ASP A 23 -6.154 -1.795 -0.816 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.293 0.012 -1.758 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.476 -1.323 0.497 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.234 -0.238 1.090 1.00 0.00 H new ATOM 298 N LYS A 24 -6.952 2.103 -1.778 1.00 0.00 N ATOM 299 CA LYS A 24 -6.151 3.335 -1.912 1.00 0.00 C ATOM 300 C LYS A 24 -5.880 4.043 -0.577 1.00 0.00 C ATOM 301 O LYS A 24 -4.799 4.602 -0.400 1.00 0.00 O ATOM 302 CB LYS A 24 -6.793 4.273 -2.952 1.00 0.00 C ATOM 303 CG LYS A 24 -8.159 4.851 -2.537 1.00 0.00 C ATOM 304 CD LYS A 24 -8.752 5.705 -3.663 1.00 0.00 C ATOM 305 CE LYS A 24 -10.100 6.292 -3.228 1.00 0.00 C ATOM 306 NZ LYS A 24 -10.715 7.121 -4.296 1.00 0.00 N ATOM 0 H LYS A 24 -7.868 2.162 -2.223 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.165 3.039 -2.271 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.109 5.098 -3.149 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.913 3.728 -3.888 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.843 4.039 -2.291 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.045 5.455 -1.637 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.063 6.509 -3.921 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.883 5.098 -4.559 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.779 5.482 -2.961 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.960 6.899 -2.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.624 7.499 -3.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.079 7.909 -4.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.873 6.536 -5.142 1.00 0.00 H new ATOM 320 N TYR A 25 -6.800 3.982 0.386 1.00 0.00 N ATOM 321 CA TYR A 25 -6.625 4.595 1.709 1.00 0.00 C ATOM 322 C TYR A 25 -5.709 3.754 2.609 1.00 0.00 C ATOM 323 O TYR A 25 -4.923 4.315 3.375 1.00 0.00 O ATOM 324 CB TYR A 25 -7.991 4.846 2.362 1.00 0.00 C ATOM 325 CG TYR A 25 -8.910 5.749 1.556 1.00 0.00 C ATOM 326 CD1 TYR A 25 -8.671 7.137 1.513 1.00 0.00 C ATOM 327 CD2 TYR A 25 -10.000 5.204 0.847 1.00 0.00 C ATOM 328 CE1 TYR A 25 -9.523 7.982 0.773 1.00 0.00 C ATOM 329 CE2 TYR A 25 -10.857 6.045 0.111 1.00 0.00 C ATOM 330 CZ TYR A 25 -10.622 7.436 0.073 1.00 0.00 C ATOM 331 OH TYR A 25 -11.444 8.237 -0.660 1.00 0.00 O ATOM 0 H TYR A 25 -7.694 3.504 0.272 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.130 5.557 1.576 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.487 3.888 2.519 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.835 5.290 3.345 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.832 7.555 2.049 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.178 4.139 0.868 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.336 9.045 0.741 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.695 5.625 -0.425 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.146 7.693 -1.075 1.00 0.00 H new ATOM 341 N LYS A 26 -5.721 2.419 2.460 1.00 0.00 N ATOM 342 CA LYS A 26 -4.737 1.526 3.103 1.00 0.00 C ATOM 343 C LYS A 26 -3.324 1.792 2.575 1.00 0.00 C ATOM 344 O LYS A 26 -2.377 1.845 3.358 1.00 0.00 O ATOM 345 CB LYS A 26 -5.111 0.055 2.924 1.00 0.00 C ATOM 346 CG LYS A 26 -6.421 -0.288 3.650 1.00 0.00 C ATOM 347 CD LYS A 26 -6.779 -1.772 3.550 1.00 0.00 C ATOM 348 CE LYS A 26 -5.825 -2.669 4.354 1.00 0.00 C ATOM 349 NZ LYS A 26 -6.198 -4.103 4.236 1.00 0.00 N ATOM 0 H LYS A 26 -6.411 1.927 1.892 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.750 1.745 4.171 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.214 -0.168 1.862 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.307 -0.574 3.306 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.334 -0.009 4.700 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.232 0.307 3.229 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.798 -1.920 3.907 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.761 -2.076 2.503 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.804 -2.527 3.999 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.842 -2.372 5.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.534 -4.681 4.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.163 -4.242 4.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.158 -4.391 3.238 1.00 0.00 H new ATOM 363 N LEU A 27 -3.184 2.045 1.268 1.00 0.00 N ATOM 364 CA LEU A 27 -1.903 2.423 0.666 1.00 0.00 C ATOM 365 C LEU A 27 -1.421 3.794 1.162 1.00 0.00 C ATOM 366 O LEU A 27 -0.264 3.907 1.554 1.00 0.00 O ATOM 367 CB LEU A 27 -2.007 2.372 -0.868 1.00 0.00 C ATOM 368 CG LEU A 27 -0.674 2.634 -1.597 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.422 1.633 -1.220 1.00 0.00 C ATOM 370 CD2 LEU A 27 -0.891 2.535 -3.105 1.00 0.00 C ATOM 0 H LEU A 27 -3.954 1.993 0.601 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.150 1.701 0.982 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.385 1.393 -1.164 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.740 3.109 -1.197 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.348 3.630 -1.296 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.335 1.870 -1.766 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.614 1.691 -0.149 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.098 0.625 -1.477 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.051 2.720 -3.621 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.252 1.538 -3.356 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.627 3.276 -3.416 1.00 0.00 H new ATOM 382 N GLN A 28 -2.286 4.811 1.236 1.00 0.00 N ATOM 383 CA GLN A 28 -1.936 6.117 1.827 1.00 0.00 C ATOM 384 C GLN A 28 -1.465 5.983 3.285 1.00 0.00 C ATOM 385 O GLN A 28 -0.440 6.553 3.663 1.00 0.00 O ATOM 386 CB GLN A 28 -3.146 7.062 1.758 1.00 0.00 C ATOM 387 CG GLN A 28 -3.437 7.578 0.341 1.00 0.00 C ATOM 388 CD GLN A 28 -2.456 8.637 -0.169 1.00 0.00 C ATOM 389 OE1 GLN A 28 -1.548 9.098 0.512 1.00 0.00 O ATOM 390 NE2 GLN A 28 -2.601 9.074 -1.403 1.00 0.00 N ATOM 0 H GLN A 28 -3.245 4.758 0.891 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.109 6.528 1.248 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.026 6.541 2.135 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.972 7.912 2.418 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.428 6.733 -0.347 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.444 7.995 0.321 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.349 8.706 -1.990 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.965 9.781 -1.772 1.00 0.00 H new ATOM 399 N ALA A 29 -2.156 5.168 4.085 1.00 0.00 N ATOM 400 CA ALA A 29 -1.741 4.838 5.452 1.00 0.00 C ATOM 401 C ALA A 29 -0.380 4.105 5.520 1.00 0.00 C ATOM 402 O ALA A 29 0.352 4.271 6.498 1.00 0.00 O ATOM 403 CB ALA A 29 -2.860 4.032 6.121 1.00 0.00 C ATOM 0 H ALA A 29 -3.025 4.715 3.802 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.580 5.769 5.995 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.567 3.778 7.140 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.773 4.627 6.144 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.037 3.117 5.556 1.00 0.00 H new ATOM 409 N HIS A 30 0.002 3.353 4.479 1.00 0.00 N ATOM 410 CA HIS A 30 1.336 2.755 4.355 1.00 0.00 C ATOM 411 C HIS A 30 2.401 3.753 3.859 1.00 0.00 C ATOM 412 O HIS A 30 3.525 3.726 4.353 1.00 0.00 O ATOM 413 CB HIS A 30 1.264 1.506 3.464 1.00 0.00 C ATOM 414 CG HIS A 30 2.622 0.897 3.233 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.325 0.107 4.111 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.444 1.147 2.169 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.544 -0.115 3.599 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.682 0.513 2.407 1.00 0.00 N ATOM 0 H HIS A 30 -0.613 3.141 3.693 1.00 0.00 H new ATOM 0 HA HIS A 30 1.660 2.460 5.353 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.610 0.768 3.928 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.818 1.770 2.505 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.978 -0.250 5.001 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.189 1.730 1.296 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.310 -0.712 4.072 1.00 0.00 H new ATOM 426 N LEU A 31 2.087 4.683 2.948 1.00 0.00 N ATOM 427 CA LEU A 31 3.038 5.719 2.498 1.00 0.00 C ATOM 428 C LEU A 31 3.531 6.593 3.669 1.00 0.00 C ATOM 429 O LEU A 31 4.704 6.970 3.707 1.00 0.00 O ATOM 430 CB LEU A 31 2.400 6.597 1.407 1.00 0.00 C ATOM 431 CG LEU A 31 2.105 5.897 0.067 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.385 6.864 -0.876 1.00 0.00 C ATOM 433 CD2 LEU A 31 3.366 5.405 -0.639 1.00 0.00 C ATOM 0 H LEU A 31 1.172 4.742 2.501 1.00 0.00 H new ATOM 0 HA LEU A 31 3.906 5.208 2.081 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.466 7.004 1.795 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.061 7.442 1.215 1.00 0.00 H new ATOM 0 HG LEU A 31 1.485 5.032 0.303 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.179 6.364 -1.822 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.447 7.184 -0.423 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.016 7.734 -1.056 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.093 4.921 -1.577 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.021 6.251 -0.845 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.886 4.691 -0.000 1.00 0.00 H new ATOM 445 N LYS A 32 2.679 6.824 4.678 1.00 0.00 N ATOM 446 CA LYS A 32 3.034 7.511 5.936 1.00 0.00 C ATOM 447 C LYS A 32 4.105 6.787 6.772 1.00 0.00 C ATOM 448 O LYS A 32 4.744 7.415 7.616 1.00 0.00 O ATOM 449 CB LYS A 32 1.762 7.768 6.762 1.00 0.00 C ATOM 450 CG LYS A 32 0.857 8.822 6.102 1.00 0.00 C ATOM 451 CD LYS A 32 -0.426 9.044 6.912 1.00 0.00 C ATOM 452 CE LYS A 32 -1.303 10.094 6.220 1.00 0.00 C ATOM 453 NZ LYS A 32 -2.545 10.367 6.992 1.00 0.00 N ATOM 0 H LYS A 32 1.702 6.534 4.645 1.00 0.00 H new ATOM 0 HA LYS A 32 3.492 8.459 5.655 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.209 6.836 6.878 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.039 8.101 7.762 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.399 9.763 6.011 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.601 8.503 5.092 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.973 8.106 7.008 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.177 9.373 7.921 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.738 11.018 6.100 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.564 9.748 5.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.113 11.082 6.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.096 9.490 7.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.295 10.721 7.938 1.00 0.00 H new ATOM 467 N VAL A 33 4.365 5.497 6.516 1.00 0.00 N ATOM 468 CA VAL A 33 5.473 4.739 7.134 1.00 0.00 C ATOM 469 C VAL A 33 6.843 5.162 6.580 1.00 0.00 C ATOM 470 O VAL A 33 7.854 5.037 7.272 1.00 0.00 O ATOM 471 CB VAL A 33 5.225 3.214 7.008 1.00 0.00 C ATOM 472 CG1 VAL A 33 6.015 2.502 5.897 1.00 0.00 C ATOM 473 CG2 VAL A 33 5.537 2.496 8.320 1.00 0.00 C ATOM 0 H VAL A 33 3.808 4.940 5.867 1.00 0.00 H new ATOM 0 HA VAL A 33 5.496 4.981 8.197 1.00 0.00 H new ATOM 0 HB VAL A 33 4.169 3.153 6.746 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.767 1.441 5.897 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.755 2.935 4.931 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.083 2.625 6.074 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.354 1.428 8.203 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.582 2.658 8.584 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.898 2.889 9.111 1.00 0.00 H new ATOM 483 N HIS A 34 6.879 5.692 5.351 1.00 0.00 N ATOM 484 CA HIS A 34 8.098 6.124 4.655 1.00 0.00 C ATOM 485 C HIS A 34 8.404 7.623 4.826 1.00 0.00 C ATOM 486 O HIS A 34 9.572 8.016 4.772 1.00 0.00 O ATOM 487 CB HIS A 34 7.982 5.758 3.167 1.00 0.00 C ATOM 488 CG HIS A 34 7.874 4.275 2.910 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.829 3.333 3.211 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.832 3.616 2.313 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.388 2.134 2.809 1.00 0.00 C ATOM 492 NE2 HIS A 34 7.164 2.245 2.237 1.00 0.00 N ATOM 0 H HIS A 34 6.035 5.836 4.797 1.00 0.00 H new ATOM 0 HA HIS A 34 8.938 5.599 5.111 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.107 6.254 2.748 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.853 6.146 2.638 1.00 0.00 H new ATOM 0 HD1 HIS A 34 9.724 3.517 3.665 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.916 4.066 1.961 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.932 1.208 2.924 1.00 0.00 H new ATOM 500 N THR A 35 7.390 8.467 5.055 1.00 0.00 N ATOM 501 CA THR A 35 7.571 9.915 5.289 1.00 0.00 C ATOM 502 C THR A 35 8.003 10.249 6.724 1.00 0.00 C ATOM 503 O THR A 35 8.611 11.299 6.951 1.00 0.00 O ATOM 504 CB THR A 35 6.307 10.714 4.938 1.00 0.00 C ATOM 505 OG1 THR A 35 5.212 10.267 5.706 1.00 0.00 O ATOM 506 CG2 THR A 35 5.927 10.585 3.463 1.00 0.00 C ATOM 0 H THR A 35 6.415 8.169 5.084 1.00 0.00 H new ATOM 0 HA THR A 35 8.380 10.210 4.621 1.00 0.00 H new ATOM 0 HB THR A 35 6.536 11.757 5.155 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.415 10.787 5.472 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.027 11.168 3.267 1.00 0.00 H new ATOM 0 HG22 THR A 35 6.743 10.957 2.843 1.00 0.00 H new ATOM 0 HG23 THR A 35 5.740 9.538 3.226 1.00 0.00 H new ATOM 514 N ALA A 36 7.741 9.362 7.691 1.00 0.00 N ATOM 515 CA ALA A 36 8.203 9.491 9.074 1.00 0.00 C ATOM 516 C ALA A 36 9.730 9.279 9.196 1.00 0.00 C ATOM 517 O ALA A 36 10.286 8.340 8.616 1.00 0.00 O ATOM 518 CB ALA A 36 7.416 8.507 9.949 1.00 0.00 C ATOM 0 H ALA A 36 7.191 8.519 7.529 1.00 0.00 H new ATOM 0 HA ALA A 36 8.017 10.508 9.421 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.750 8.592 10.983 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.353 8.739 9.891 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.586 7.490 9.596 1.00 0.00 H new ATOM 524 N LEU A 37 10.406 10.138 9.970 1.00 0.00 N ATOM 525 CA LEU A 37 11.866 10.111 10.160 1.00 0.00 C ATOM 526 C LEU A 37 12.315 9.169 11.298 1.00 0.00 C ATOM 527 O LEU A 37 13.410 8.604 11.236 1.00 0.00 O ATOM 528 CB LEU A 37 12.333 11.564 10.388 1.00 0.00 C ATOM 529 CG LEU A 37 13.858 11.763 10.498 1.00 0.00 C ATOM 530 CD1 LEU A 37 14.605 11.335 9.233 1.00 0.00 C ATOM 531 CD2 LEU A 37 14.163 13.241 10.747 1.00 0.00 C ATOM 0 H LEU A 37 9.948 10.885 10.492 1.00 0.00 H new ATOM 0 HA LEU A 37 12.336 9.698 9.268 1.00 0.00 H new ATOM 0 HB2 LEU A 37 11.962 12.179 9.568 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.869 11.937 11.301 1.00 0.00 H new ATOM 0 HG LEU A 37 14.197 11.137 11.324 1.00 0.00 H new ATOM 0 HD11 LEU A 37 15.674 11.498 9.369 1.00 0.00 H new ATOM 0 HD12 LEU A 37 14.421 10.278 9.042 1.00 0.00 H new ATOM 0 HD13 LEU A 37 14.253 11.924 8.386 1.00 0.00 H new ATOM 0 HD21 LEU A 37 15.241 13.382 10.825 1.00 0.00 H new ATOM 0 HD22 LEU A 37 13.778 13.836 9.919 1.00 0.00 H new ATOM 0 HD23 LEU A 37 13.688 13.559 11.675 1.00 0.00 H new ATOM 543 N ASP A 38 11.474 8.984 12.324 1.00 0.00 N ATOM 544 CA ASP A 38 11.726 8.160 13.523 1.00 0.00 C ATOM 545 C ASP A 38 10.443 7.495 14.065 1.00 0.00 C ATOM 546 O ASP A 38 10.486 6.281 14.369 1.00 0.00 O ATOM 547 CB ASP A 38 12.393 9.030 14.607 1.00 0.00 C ATOM 548 CG ASP A 38 12.727 8.245 15.896 1.00 0.00 C ATOM 549 OD1 ASP A 38 13.696 7.444 15.888 1.00 0.00 O ATOM 550 OD2 ASP A 38 12.050 8.454 16.934 1.00 0.00 O ATOM 551 OXT ASP A 38 9.397 8.180 14.161 1.00 0.00 O ATOM 0 H ASP A 38 10.554 9.424 12.346 1.00 0.00 H new ATOM 0 HA ASP A 38 12.395 7.348 13.238 1.00 0.00 H new ATOM 0 HB2 ASP A 38 13.309 9.462 14.204 1.00 0.00 H new ATOM 0 HB3 ASP A 38 11.732 9.860 14.856 1.00 0.00 H new TER 556 ASP A 38 HETATM 557 ZN ZN A 101 6.193 0.898 1.308 1.00 0.00 ZN