USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 374 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 Single : A 1 MET CE :methyl 171:sc= 0 (180deg=-0.139) USER MOD Single : A 1 MET N :NH3+ 157:sc= -0.324! (180deg=-1.79!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 140:sc= 0.875 (180deg=-0.556!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0729 USER MOD Single : A 7 THR OG1 : rot 99:sc= 0.543 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -10:sc= 1.1 USER MOD Single : A 14 ASN : amide:sc= 0.242 K(o=0.24,f=-6.5!) USER MOD Single : A 22 ASN : amide:sc= -0.218 X(o=-0.22,f=-0.062) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 104:sc= 1.24 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -161:sc= 2.34 (180deg=0.96) USER MOD Single : A 48 GLN : amide:sc= -0.0654 K(o=-0.065,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.484 0.175 9.000 1.00 0.00 N ATOM 2 CA MET A 1 -4.516 0.743 9.953 1.00 0.00 C ATOM 3 C MET A 1 -3.383 -0.259 10.027 1.00 0.00 C ATOM 4 O MET A 1 -3.562 -1.366 9.535 1.00 0.00 O ATOM 5 CB MET A 1 -4.034 2.159 9.586 1.00 0.00 C ATOM 6 CG MET A 1 -5.131 3.189 9.802 1.00 0.00 C ATOM 7 SD MET A 1 -4.658 4.902 9.440 1.00 0.00 S ATOM 8 CE MET A 1 -6.282 5.694 9.476 1.00 0.00 C ATOM 0 H1 MET A 1 -6.426 0.578 9.180 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.190 0.403 8.029 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.521 -0.858 9.117 1.00 0.00 H new ATOM 0 HA MET A 1 -4.985 0.892 10.926 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.165 2.418 10.191 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.714 2.178 8.544 1.00 0.00 H new ATOM 0 HG2 MET A 1 -5.985 2.924 9.178 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.464 3.131 10.838 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.160 6.776 9.431 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.869 5.359 8.621 1.00 0.00 H new ATOM 0 HE3 MET A 1 -6.798 5.425 10.398 1.00 0.00 H new ATOM 20 N LYS A 2 -2.280 0.124 10.663 1.00 0.00 N ATOM 21 CA LYS A 2 -1.034 -0.625 10.718 1.00 0.00 C ATOM 22 C LYS A 2 -0.441 -0.871 9.332 1.00 0.00 C ATOM 23 O LYS A 2 -1.050 -0.588 8.302 1.00 0.00 O ATOM 24 CB LYS A 2 -1.230 -1.954 11.433 1.00 0.00 C ATOM 25 CG LYS A 2 -2.041 -1.837 12.725 1.00 0.00 C ATOM 26 CD LYS A 2 -2.154 -3.269 13.233 1.00 0.00 C ATOM 27 CE LYS A 2 -3.286 -3.484 14.236 1.00 0.00 C ATOM 28 NZ LYS A 2 -3.068 -2.736 15.489 1.00 0.00 N ATOM 0 H LYS A 2 -2.231 1.004 11.176 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.329 -0.012 11.279 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.732 -2.649 10.760 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.254 -2.381 11.663 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.541 -1.196 13.451 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.023 -1.403 12.540 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.304 -3.935 12.383 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.211 -3.554 13.699 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.230 -3.173 13.788 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.374 -4.547 14.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.860 -2.911 16.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.180 -3.050 15.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.010 -1.719 15.280 1.00 0.00 H new ATOM 42 N LYS A 3 0.789 -1.369 9.316 1.00 0.00 N ATOM 43 CA LYS A 3 1.558 -1.489 8.098 1.00 0.00 C ATOM 44 C LYS A 3 1.149 -2.756 7.362 1.00 0.00 C ATOM 45 O LYS A 3 0.449 -3.594 7.925 1.00 0.00 O ATOM 46 CB LYS A 3 3.042 -1.433 8.457 1.00 0.00 C ATOM 47 CG LYS A 3 3.333 -0.127 9.202 1.00 0.00 C ATOM 48 CD LYS A 3 4.787 -0.076 9.679 1.00 0.00 C ATOM 49 CE LYS A 3 4.989 1.096 10.653 1.00 0.00 C ATOM 50 NZ LYS A 3 6.038 0.809 11.647 1.00 0.00 N ATOM 0 H LYS A 3 1.275 -1.699 10.150 1.00 0.00 H new ATOM 0 HA LYS A 3 1.361 -0.665 7.412 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.310 -2.287 9.079 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.649 -1.493 7.554 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.132 0.721 8.547 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.663 -0.036 10.057 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.049 -1.014 10.169 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.454 0.034 8.824 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.255 1.992 10.093 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.051 1.308 11.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.610 1.663 11.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.597 0.517 12.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.648 0.044 11.296 1.00 0.00 H new ATOM 64 N TYR A 4 1.574 -2.890 6.107 1.00 0.00 N ATOM 65 CA TYR A 4 1.247 -4.056 5.281 1.00 0.00 C ATOM 66 C TYR A 4 2.359 -4.436 4.296 1.00 0.00 C ATOM 67 O TYR A 4 2.857 -3.556 3.601 1.00 0.00 O ATOM 68 CB TYR A 4 -0.014 -3.782 4.452 1.00 0.00 C ATOM 69 CG TYR A 4 -1.325 -4.037 5.157 1.00 0.00 C ATOM 70 CD1 TYR A 4 -1.851 -3.109 6.069 1.00 0.00 C ATOM 71 CD2 TYR A 4 -2.009 -5.238 4.916 1.00 0.00 C ATOM 72 CE1 TYR A 4 -3.003 -3.427 6.802 1.00 0.00 C ATOM 73 CE2 TYR A 4 -3.146 -5.571 5.667 1.00 0.00 C ATOM 74 CZ TYR A 4 -3.645 -4.661 6.613 1.00 0.00 C ATOM 75 OH TYR A 4 -4.805 -4.929 7.276 1.00 0.00 O ATOM 0 H TYR A 4 2.153 -2.197 5.633 1.00 0.00 H new ATOM 0 HA TYR A 4 1.104 -4.878 5.982 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.006 -2.742 4.125 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.022 -4.399 3.554 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.369 -2.152 6.206 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -1.658 -5.910 4.147 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -3.398 -2.719 7.515 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.635 -6.522 5.518 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.121 -5.825 7.034 1.00 0.00 H new ATOM 85 N THR A 5 2.676 -5.731 4.165 1.00 0.00 N ATOM 86 CA THR A 5 3.561 -6.257 3.113 1.00 0.00 C ATOM 87 C THR A 5 2.813 -6.441 1.779 1.00 0.00 C ATOM 88 O THR A 5 1.639 -6.815 1.801 1.00 0.00 O ATOM 89 CB THR A 5 4.144 -7.609 3.564 1.00 0.00 C ATOM 90 OG1 THR A 5 4.464 -7.569 4.939 1.00 0.00 O ATOM 91 CG2 THR A 5 5.417 -7.973 2.794 1.00 0.00 C ATOM 0 H THR A 5 2.322 -6.452 4.793 1.00 0.00 H new ATOM 0 HA THR A 5 4.361 -5.534 2.953 1.00 0.00 H new ATOM 0 HB THR A 5 3.381 -8.361 3.364 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.832 -8.434 5.215 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.793 -8.934 3.146 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.192 -8.039 1.729 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.174 -7.206 2.958 1.00 0.00 H new ATOM 99 N CYS A 6 3.496 -6.268 0.633 1.00 0.00 N ATOM 100 CA CYS A 6 2.956 -6.496 -0.722 1.00 0.00 C ATOM 101 C CYS A 6 2.934 -7.994 -1.110 1.00 0.00 C ATOM 102 O CYS A 6 2.741 -8.354 -2.270 1.00 0.00 O ATOM 103 CB CYS A 6 3.753 -5.642 -1.697 1.00 0.00 C ATOM 104 SG CYS A 6 3.101 -5.582 -3.404 1.00 0.00 S ATOM 0 H CYS A 6 4.467 -5.957 0.623 1.00 0.00 H new ATOM 0 HA CYS A 6 1.909 -6.194 -0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.799 -4.625 -1.308 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.776 -6.018 -1.730 1.00 0.00 H new ATOM 109 N THR A 7 3.094 -8.915 -0.155 1.00 0.00 N ATOM 110 CA THR A 7 3.119 -10.358 -0.393 1.00 0.00 C ATOM 111 C THR A 7 4.333 -10.798 -1.229 1.00 0.00 C ATOM 112 O THR A 7 5.227 -11.465 -0.714 1.00 0.00 O ATOM 113 CB THR A 7 1.792 -10.855 -1.004 1.00 0.00 C ATOM 114 OG1 THR A 7 0.699 -10.379 -0.249 1.00 0.00 O ATOM 115 CG2 THR A 7 1.735 -12.385 -1.031 1.00 0.00 C ATOM 0 H THR A 7 3.212 -8.670 0.828 1.00 0.00 H new ATOM 0 HA THR A 7 3.229 -10.833 0.582 1.00 0.00 H new ATOM 0 HB THR A 7 1.738 -10.475 -2.024 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.313 -9.594 -0.691 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.789 -12.706 -1.467 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.560 -12.769 -1.631 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.816 -12.770 -0.014 1.00 0.00 H new ATOM 123 N VAL A 8 4.338 -10.491 -2.529 1.00 0.00 N ATOM 124 CA VAL A 8 5.356 -10.941 -3.467 1.00 0.00 C ATOM 125 C VAL A 8 6.664 -10.218 -3.169 1.00 0.00 C ATOM 126 O VAL A 8 7.670 -10.853 -2.852 1.00 0.00 O ATOM 127 CB VAL A 8 4.883 -10.707 -4.915 1.00 0.00 C ATOM 128 CG1 VAL A 8 6.002 -10.976 -5.932 1.00 0.00 C ATOM 129 CG2 VAL A 8 3.695 -11.624 -5.235 1.00 0.00 C ATOM 0 H VAL A 8 3.619 -9.912 -2.962 1.00 0.00 H new ATOM 0 HA VAL A 8 5.525 -12.012 -3.353 1.00 0.00 H new ATOM 0 HB VAL A 8 4.587 -9.661 -4.993 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.627 -10.800 -6.940 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.841 -10.309 -5.735 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.333 -12.011 -5.844 1.00 0.00 H new ATOM 0 HG21 VAL A 8 3.368 -11.451 -6.260 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.998 -12.665 -5.121 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.874 -11.408 -4.551 1.00 0.00 H new ATOM 139 N CYS A 9 6.653 -8.891 -3.296 1.00 0.00 N ATOM 140 CA CYS A 9 7.763 -8.052 -2.900 1.00 0.00 C ATOM 141 C CYS A 9 7.492 -7.543 -1.483 1.00 0.00 C ATOM 142 O CYS A 9 6.435 -7.800 -0.903 1.00 0.00 O ATOM 143 CB CYS A 9 7.962 -6.966 -3.930 1.00 0.00 C ATOM 144 SG CYS A 9 6.427 -6.077 -4.323 1.00 0.00 S ATOM 0 H CYS A 9 5.863 -8.373 -3.681 1.00 0.00 H new ATOM 0 HA CYS A 9 8.705 -8.599 -2.866 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.704 -6.256 -3.564 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.365 -7.406 -4.842 1.00 0.00 H new ATOM 149 N GLY A 10 8.471 -6.856 -0.893 1.00 0.00 N ATOM 150 CA GLY A 10 8.295 -6.278 0.424 1.00 0.00 C ATOM 151 C GLY A 10 7.366 -5.072 0.321 1.00 0.00 C ATOM 152 O GLY A 10 6.220 -5.135 0.769 1.00 0.00 O ATOM 0 H GLY A 10 9.387 -6.691 -1.310 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.876 -7.018 1.106 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.259 -5.976 0.834 1.00 0.00 H new ATOM 156 N TYR A 11 7.924 -3.987 -0.246 1.00 0.00 N ATOM 157 CA TYR A 11 7.361 -2.641 -0.351 1.00 0.00 C ATOM 158 C TYR A 11 6.285 -2.389 0.703 1.00 0.00 C ATOM 159 O TYR A 11 5.113 -2.198 0.391 1.00 0.00 O ATOM 160 CB TYR A 11 6.910 -2.347 -1.791 1.00 0.00 C ATOM 161 CG TYR A 11 8.061 -2.055 -2.737 1.00 0.00 C ATOM 162 CD1 TYR A 11 8.636 -0.770 -2.764 1.00 0.00 C ATOM 163 CD2 TYR A 11 8.573 -3.063 -3.572 1.00 0.00 C ATOM 164 CE1 TYR A 11 9.714 -0.496 -3.625 1.00 0.00 C ATOM 165 CE2 TYR A 11 9.653 -2.790 -4.431 1.00 0.00 C ATOM 166 CZ TYR A 11 10.201 -1.498 -4.480 1.00 0.00 C ATOM 167 OH TYR A 11 11.249 -1.237 -5.312 1.00 0.00 O ATOM 0 H TYR A 11 8.849 -4.039 -0.673 1.00 0.00 H new ATOM 0 HA TYR A 11 8.146 -1.919 -0.127 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.347 -3.201 -2.169 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.230 -1.495 -1.784 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.248 0.007 -2.122 1.00 0.00 H new ATOM 0 HD2 TYR A 11 8.136 -4.050 -3.554 1.00 0.00 H new ATOM 0 HE1 TYR A 11 10.167 0.484 -3.629 1.00 0.00 H new ATOM 0 HE2 TYR A 11 10.060 -3.574 -5.052 1.00 0.00 H new ATOM 0 HH TYR A 11 11.460 -2.039 -5.834 1.00 0.00 H new ATOM 177 N ILE A 12 6.708 -2.417 1.973 1.00 0.00 N ATOM 178 CA ILE A 12 5.784 -2.331 3.087 1.00 0.00 C ATOM 179 C ILE A 12 5.056 -0.992 3.046 1.00 0.00 C ATOM 180 O ILE A 12 5.666 0.064 3.213 1.00 0.00 O ATOM 181 CB ILE A 12 6.483 -2.632 4.430 1.00 0.00 C ATOM 182 CG1 ILE A 12 6.577 -4.168 4.533 1.00 0.00 C ATOM 183 CG2 ILE A 12 5.721 -2.033 5.631 1.00 0.00 C ATOM 184 CD1 ILE A 12 7.481 -4.684 5.653 1.00 0.00 C ATOM 0 H ILE A 12 7.688 -2.499 2.244 1.00 0.00 H new ATOM 0 HA ILE A 12 5.023 -3.106 2.994 1.00 0.00 H new ATOM 0 HB ILE A 12 7.471 -2.172 4.458 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.575 -4.570 4.681 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.940 -4.560 3.583 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.251 -2.271 6.553 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.657 -0.951 5.518 1.00 0.00 H new ATOM 0 HG23 ILE A 12 4.716 -2.454 5.671 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.483 -5.774 5.646 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.496 -4.318 5.499 1.00 0.00 H new ATOM 0 HD13 ILE A 12 7.109 -4.328 6.614 1.00 0.00 H new ATOM 196 N TYR A 13 3.743 -1.050 2.837 1.00 0.00 N ATOM 197 CA TYR A 13 2.883 0.106 2.920 1.00 0.00 C ATOM 198 C TYR A 13 2.828 0.536 4.381 1.00 0.00 C ATOM 199 O TYR A 13 2.542 -0.293 5.250 1.00 0.00 O ATOM 200 CB TYR A 13 1.492 -0.270 2.406 1.00 0.00 C ATOM 201 CG TYR A 13 0.502 0.872 2.490 1.00 0.00 C ATOM 202 CD1 TYR A 13 -0.182 1.133 3.689 1.00 0.00 C ATOM 203 CD2 TYR A 13 0.372 1.758 1.411 1.00 0.00 C ATOM 204 CE1 TYR A 13 -0.964 2.291 3.809 1.00 0.00 C ATOM 205 CE2 TYR A 13 -0.229 3.014 1.613 1.00 0.00 C ATOM 206 CZ TYR A 13 -0.908 3.284 2.816 1.00 0.00 C ATOM 207 OH TYR A 13 -1.675 4.407 2.933 1.00 0.00 O ATOM 0 H TYR A 13 3.251 -1.913 2.604 1.00 0.00 H new ATOM 0 HA TYR A 13 3.259 0.929 2.312 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.570 -0.600 1.370 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.114 -1.115 2.982 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.106 0.443 4.517 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.731 1.478 0.432 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.610 2.420 4.665 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.169 3.771 0.845 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.311 4.294 3.670 1.00 0.00 H new ATOM 217 N ASN A 14 3.075 1.821 4.646 1.00 0.00 N ATOM 218 CA ASN A 14 2.960 2.410 5.972 1.00 0.00 C ATOM 219 C ASN A 14 1.879 3.482 5.952 1.00 0.00 C ATOM 220 O ASN A 14 2.073 4.522 5.329 1.00 0.00 O ATOM 221 CB ASN A 14 4.299 3.013 6.401 1.00 0.00 C ATOM 222 CG ASN A 14 4.252 3.491 7.845 1.00 0.00 C ATOM 223 OD1 ASN A 14 3.308 3.224 8.582 1.00 0.00 O ATOM 224 ND2 ASN A 14 5.294 4.170 8.283 1.00 0.00 N ATOM 0 H ASN A 14 3.365 2.488 3.930 1.00 0.00 H new ATOM 0 HA ASN A 14 2.688 1.636 6.690 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.088 2.270 6.287 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.551 3.848 5.747 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.327 4.485 9.253 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.067 4.380 7.652 1.00 0.00 H new ATOM 231 N PRO A 15 0.738 3.275 6.620 1.00 0.00 N ATOM 232 CA PRO A 15 -0.361 4.213 6.528 1.00 0.00 C ATOM 233 C PRO A 15 0.022 5.565 7.078 1.00 0.00 C ATOM 234 O PRO A 15 -0.358 6.572 6.496 1.00 0.00 O ATOM 235 CB PRO A 15 -1.535 3.609 7.294 1.00 0.00 C ATOM 236 CG PRO A 15 -0.898 2.543 8.178 1.00 0.00 C ATOM 237 CD PRO A 15 0.449 2.196 7.546 1.00 0.00 C ATOM 0 HA PRO A 15 -0.634 4.378 5.486 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.052 4.362 7.889 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.272 3.176 6.617 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.765 2.912 9.195 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.535 1.661 8.240 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.227 2.112 8.304 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.403 1.238 7.029 1.00 0.00 H new ATOM 245 N GLU A 16 0.795 5.602 8.162 1.00 0.00 N ATOM 246 CA GLU A 16 1.195 6.848 8.780 1.00 0.00 C ATOM 247 C GLU A 16 1.944 7.741 7.786 1.00 0.00 C ATOM 248 O GLU A 16 1.815 8.962 7.832 1.00 0.00 O ATOM 249 CB GLU A 16 2.036 6.527 10.009 1.00 0.00 C ATOM 250 CG GLU A 16 1.233 5.691 11.021 1.00 0.00 C ATOM 251 CD GLU A 16 1.868 5.715 12.404 1.00 0.00 C ATOM 252 OE1 GLU A 16 2.919 5.057 12.555 1.00 0.00 O ATOM 253 OE2 GLU A 16 1.282 6.386 13.282 1.00 0.00 O ATOM 0 H GLU A 16 1.156 4.770 8.628 1.00 0.00 H new ATOM 0 HA GLU A 16 0.314 7.411 9.090 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.931 5.982 9.710 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.369 7.453 10.479 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.214 6.074 11.082 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.166 4.661 10.670 1.00 0.00 H new ATOM 260 N ASP A 17 2.682 7.114 6.870 1.00 0.00 N ATOM 261 CA ASP A 17 3.418 7.804 5.816 1.00 0.00 C ATOM 262 C ASP A 17 2.520 8.000 4.594 1.00 0.00 C ATOM 263 O ASP A 17 2.658 8.977 3.860 1.00 0.00 O ATOM 264 CB ASP A 17 4.638 6.969 5.411 1.00 0.00 C ATOM 265 CG ASP A 17 5.742 6.872 6.458 1.00 0.00 C ATOM 266 OD1 ASP A 17 5.946 7.863 7.190 1.00 0.00 O ATOM 267 OD2 ASP A 17 6.372 5.789 6.506 1.00 0.00 O ATOM 0 H ASP A 17 2.785 6.100 6.841 1.00 0.00 H new ATOM 0 HA ASP A 17 3.741 8.776 6.189 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.302 5.961 5.167 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.061 7.393 4.500 1.00 0.00 H new ATOM 272 N GLY A 18 1.602 7.061 4.362 1.00 0.00 N ATOM 273 CA GLY A 18 0.865 6.958 3.125 1.00 0.00 C ATOM 274 C GLY A 18 1.801 6.635 1.960 1.00 0.00 C ATOM 275 O GLY A 18 2.915 6.156 2.156 1.00 0.00 O ATOM 0 H GLY A 18 1.354 6.345 5.045 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.105 6.181 3.213 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.343 7.894 2.929 1.00 0.00 H new ATOM 279 N ASP A 19 1.335 6.931 0.745 1.00 0.00 N ATOM 280 CA ASP A 19 2.105 6.881 -0.490 1.00 0.00 C ATOM 281 C ASP A 19 1.692 8.089 -1.349 1.00 0.00 C ATOM 282 O ASP A 19 1.152 7.930 -2.451 1.00 0.00 O ATOM 283 CB ASP A 19 1.869 5.518 -1.182 1.00 0.00 C ATOM 284 CG ASP A 19 3.036 4.559 -1.002 1.00 0.00 C ATOM 285 OD1 ASP A 19 4.142 4.939 -1.443 1.00 0.00 O ATOM 286 OD2 ASP A 19 2.788 3.448 -0.487 1.00 0.00 O ATOM 0 H ASP A 19 0.370 7.224 0.593 1.00 0.00 H new ATOM 0 HA ASP A 19 3.178 6.951 -0.312 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.964 5.063 -0.779 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.698 5.680 -2.246 1.00 0.00 H new ATOM 291 N PRO A 20 1.897 9.324 -0.859 1.00 0.00 N ATOM 292 CA PRO A 20 1.347 10.515 -1.489 1.00 0.00 C ATOM 293 C PRO A 20 1.904 10.708 -2.895 1.00 0.00 C ATOM 294 O PRO A 20 1.184 11.170 -3.776 1.00 0.00 O ATOM 295 CB PRO A 20 1.679 11.689 -0.565 1.00 0.00 C ATOM 296 CG PRO A 20 2.844 11.176 0.283 1.00 0.00 C ATOM 297 CD PRO A 20 2.593 9.671 0.369 1.00 0.00 C ATOM 0 HA PRO A 20 0.268 10.430 -1.618 1.00 0.00 H new ATOM 0 HB2 PRO A 20 1.959 12.576 -1.132 1.00 0.00 H new ATOM 0 HB3 PRO A 20 0.825 11.963 0.054 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.805 11.396 -0.182 1.00 0.00 H new ATOM 0 HG3 PRO A 20 2.854 11.637 1.270 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.530 9.121 0.458 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.993 9.422 1.244 1.00 0.00 H new ATOM 305 N ASP A 21 3.157 10.301 -3.122 1.00 0.00 N ATOM 306 CA ASP A 21 3.817 10.391 -4.408 1.00 0.00 C ATOM 307 C ASP A 21 3.050 9.596 -5.464 1.00 0.00 C ATOM 308 O ASP A 21 3.055 9.939 -6.644 1.00 0.00 O ATOM 309 CB ASP A 21 5.237 9.845 -4.234 1.00 0.00 C ATOM 310 CG ASP A 21 6.041 10.702 -3.269 1.00 0.00 C ATOM 311 OD1 ASP A 21 5.793 10.538 -2.053 1.00 0.00 O ATOM 312 OD2 ASP A 21 6.853 11.515 -3.761 1.00 0.00 O ATOM 0 H ASP A 21 3.744 9.893 -2.395 1.00 0.00 H new ATOM 0 HA ASP A 21 3.850 11.425 -4.750 1.00 0.00 H new ATOM 0 HB2 ASP A 21 5.193 8.820 -3.865 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.739 9.814 -5.201 1.00 0.00 H new ATOM 317 N ASN A 22 2.390 8.523 -5.023 1.00 0.00 N ATOM 318 CA ASN A 22 1.616 7.616 -5.856 1.00 0.00 C ATOM 319 C ASN A 22 0.147 8.023 -5.867 1.00 0.00 C ATOM 320 O ASN A 22 -0.560 7.771 -6.839 1.00 0.00 O ATOM 321 CB ASN A 22 1.770 6.184 -5.338 1.00 0.00 C ATOM 322 CG ASN A 22 3.223 5.759 -5.170 1.00 0.00 C ATOM 323 OD1 ASN A 22 3.802 5.130 -6.051 1.00 0.00 O ATOM 324 ND2 ASN A 22 3.807 6.081 -4.020 1.00 0.00 N ATOM 0 H ASN A 22 2.383 8.257 -4.038 1.00 0.00 H new ATOM 0 HA ASN A 22 1.990 7.667 -6.878 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.259 6.094 -4.379 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.276 5.500 -6.028 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.773 5.804 -3.843 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.289 6.605 -3.314 1.00 0.00 H new ATOM 331 N GLY A 23 -0.303 8.651 -4.779 1.00 0.00 N ATOM 332 CA GLY A 23 -1.599 9.308 -4.685 1.00 0.00 C ATOM 333 C GLY A 23 -2.357 8.994 -3.392 1.00 0.00 C ATOM 334 O GLY A 23 -3.552 9.268 -3.305 1.00 0.00 O ATOM 0 H GLY A 23 0.241 8.716 -3.919 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.456 10.386 -4.759 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.211 9.008 -5.536 1.00 0.00 H new ATOM 338 N VAL A 24 -1.691 8.416 -2.388 1.00 0.00 N ATOM 339 CA VAL A 24 -2.308 7.964 -1.148 1.00 0.00 C ATOM 340 C VAL A 24 -1.803 8.842 -0.004 1.00 0.00 C ATOM 341 O VAL A 24 -0.631 8.800 0.345 1.00 0.00 O ATOM 342 CB VAL A 24 -1.953 6.487 -0.957 1.00 0.00 C ATOM 343 CG1 VAL A 24 -2.348 5.955 0.416 1.00 0.00 C ATOM 344 CG2 VAL A 24 -2.653 5.634 -2.019 1.00 0.00 C ATOM 0 H VAL A 24 -0.685 8.248 -2.420 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.394 8.052 -1.173 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.869 6.420 -1.051 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.071 4.903 0.492 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.831 6.523 1.189 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.425 6.057 0.550 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.393 4.586 -1.873 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.733 5.756 -1.930 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.332 5.953 -3.011 1.00 0.00 H new ATOM 354 N ASN A 25 -2.676 9.662 0.575 1.00 0.00 N ATOM 355 CA ASN A 25 -2.289 10.604 1.620 1.00 0.00 C ATOM 356 C ASN A 25 -1.797 9.869 2.872 1.00 0.00 C ATOM 357 O ASN A 25 -2.205 8.730 3.108 1.00 0.00 O ATOM 358 CB ASN A 25 -3.484 11.504 1.960 1.00 0.00 C ATOM 359 CG ASN A 25 -3.596 12.679 0.997 1.00 0.00 C ATOM 360 OD1 ASN A 25 -3.296 13.812 1.357 1.00 0.00 O ATOM 361 ND2 ASN A 25 -4.013 12.429 -0.242 1.00 0.00 N ATOM 0 H ASN A 25 -3.667 9.692 0.334 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.466 11.217 1.253 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.402 10.918 1.927 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.380 11.877 2.979 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -4.089 13.189 -0.918 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.256 11.477 -0.516 1.00 0.00 H new ATOM 368 N PRO A 26 -0.957 10.499 3.708 1.00 0.00 N ATOM 369 CA PRO A 26 -0.637 9.944 5.006 1.00 0.00 C ATOM 370 C PRO A 26 -1.900 9.775 5.843 1.00 0.00 C ATOM 371 O PRO A 26 -2.882 10.500 5.690 1.00 0.00 O ATOM 372 CB PRO A 26 0.374 10.884 5.659 1.00 0.00 C ATOM 373 CG PRO A 26 0.227 12.193 4.889 1.00 0.00 C ATOM 374 CD PRO A 26 -0.320 11.790 3.517 1.00 0.00 C ATOM 0 HA PRO A 26 -0.203 8.948 4.916 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.162 11.021 6.719 1.00 0.00 H new ATOM 0 HB3 PRO A 26 1.388 10.491 5.585 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.452 12.876 5.399 1.00 0.00 H new ATOM 0 HG3 PRO A 26 1.185 12.706 4.797 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.033 12.527 3.149 1.00 0.00 H new ATOM 0 HD3 PRO A 26 0.481 11.726 2.780 1.00 0.00 H new ATOM 382 N GLY A 27 -1.860 8.766 6.703 1.00 0.00 N ATOM 383 CA GLY A 27 -2.971 8.305 7.506 1.00 0.00 C ATOM 384 C GLY A 27 -4.069 7.646 6.677 1.00 0.00 C ATOM 385 O GLY A 27 -5.187 7.539 7.173 1.00 0.00 O ATOM 0 H GLY A 27 -1.010 8.225 6.863 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.607 7.594 8.248 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.392 9.149 8.053 1.00 0.00 H new ATOM 389 N THR A 28 -3.795 7.177 5.451 1.00 0.00 N ATOM 390 CA THR A 28 -4.799 6.451 4.708 1.00 0.00 C ATOM 391 C THR A 28 -4.681 4.987 5.089 1.00 0.00 C ATOM 392 O THR A 28 -3.633 4.370 4.881 1.00 0.00 O ATOM 393 CB THR A 28 -4.591 6.657 3.207 1.00 0.00 C ATOM 394 OG1 THR A 28 -4.770 8.015 2.871 1.00 0.00 O ATOM 395 CG2 THR A 28 -5.608 5.843 2.421 1.00 0.00 C ATOM 0 H THR A 28 -2.901 7.291 4.973 1.00 0.00 H new ATOM 0 HA THR A 28 -5.800 6.812 4.946 1.00 0.00 H new ATOM 0 HB THR A 28 -3.578 6.338 2.961 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.897 8.431 2.715 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.451 5.997 1.353 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.488 4.786 2.656 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.615 6.162 2.689 1.00 0.00 H new ATOM 403 N ASP A 29 -5.768 4.432 5.622 1.00 0.00 N ATOM 404 CA ASP A 29 -5.866 3.015 5.885 1.00 0.00 C ATOM 405 C ASP A 29 -5.697 2.257 4.583 1.00 0.00 C ATOM 406 O ASP A 29 -6.349 2.587 3.596 1.00 0.00 O ATOM 407 CB ASP A 29 -7.236 2.697 6.477 1.00 0.00 C ATOM 408 CG ASP A 29 -7.264 1.332 7.123 1.00 0.00 C ATOM 409 OD1 ASP A 29 -6.679 0.396 6.536 1.00 0.00 O ATOM 410 OD2 ASP A 29 -7.733 1.223 8.278 1.00 0.00 O ATOM 0 H ASP A 29 -6.601 4.961 5.881 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.089 2.720 6.591 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.497 3.454 7.216 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.991 2.743 5.692 1.00 0.00 H new ATOM 415 N PHE A 30 -4.878 1.207 4.601 1.00 0.00 N ATOM 416 CA PHE A 30 -4.794 0.249 3.516 1.00 0.00 C ATOM 417 C PHE A 30 -6.175 -0.120 2.965 1.00 0.00 C ATOM 418 O PHE A 30 -6.335 -0.285 1.753 1.00 0.00 O ATOM 419 CB PHE A 30 -4.052 -1.003 3.996 1.00 0.00 C ATOM 420 CG PHE A 30 -3.387 -1.751 2.865 1.00 0.00 C ATOM 421 CD1 PHE A 30 -4.165 -2.396 1.891 1.00 0.00 C ATOM 422 CD2 PHE A 30 -2.003 -1.620 2.669 1.00 0.00 C ATOM 423 CE1 PHE A 30 -3.582 -2.779 0.676 1.00 0.00 C ATOM 424 CE2 PHE A 30 -1.406 -2.077 1.484 1.00 0.00 C ATOM 425 CZ PHE A 30 -2.205 -2.613 0.468 1.00 0.00 C ATOM 0 H PHE A 30 -4.251 1.001 5.379 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.241 0.711 2.699 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.299 -0.716 4.730 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.754 -1.666 4.502 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.210 -2.596 2.078 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.394 -1.164 3.435 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.196 -3.204 -0.104 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.335 -2.015 1.357 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.762 -2.898 -0.475 1.00 0.00 H new ATOM 435 N LYS A 31 -7.200 -0.257 3.816 1.00 0.00 N ATOM 436 CA LYS A 31 -8.496 -0.615 3.258 1.00 0.00 C ATOM 437 C LYS A 31 -9.038 0.533 2.402 1.00 0.00 C ATOM 438 O LYS A 31 -9.533 0.300 1.301 1.00 0.00 O ATOM 439 CB LYS A 31 -9.458 -1.110 4.334 1.00 0.00 C ATOM 440 CG LYS A 31 -9.920 0.060 5.182 1.00 0.00 C ATOM 441 CD LYS A 31 -10.710 -0.425 6.386 1.00 0.00 C ATOM 442 CE LYS A 31 -11.123 0.812 7.194 1.00 0.00 C ATOM 443 NZ LYS A 31 -11.947 0.462 8.364 1.00 0.00 N ATOM 0 H LYS A 31 -7.161 -0.134 4.828 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.377 -1.466 2.587 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -10.316 -1.598 3.872 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.967 -1.854 4.960 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -9.057 0.636 5.516 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.537 0.729 4.582 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.589 -0.986 6.068 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.106 -1.097 6.996 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.230 1.342 7.526 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -11.679 1.495 6.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -12.203 1.328 8.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.812 -0.021 8.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -11.409 -0.169 8.992 1.00 0.00 H new ATOM 457 N ASP A 32 -8.874 1.762 2.898 1.00 0.00 N ATOM 458 CA ASP A 32 -9.405 2.985 2.320 1.00 0.00 C ATOM 459 C ASP A 32 -8.651 3.346 1.041 1.00 0.00 C ATOM 460 O ASP A 32 -9.161 4.119 0.232 1.00 0.00 O ATOM 461 CB ASP A 32 -9.318 4.139 3.336 1.00 0.00 C ATOM 462 CG ASP A 32 -10.127 3.944 4.617 1.00 0.00 C ATOM 463 OD1 ASP A 32 -11.030 3.078 4.628 1.00 0.00 O ATOM 464 OD2 ASP A 32 -9.804 4.654 5.593 1.00 0.00 O ATOM 0 H ASP A 32 -8.343 1.932 3.752 1.00 0.00 H new ATOM 0 HA ASP A 32 -10.453 2.820 2.068 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -8.272 4.286 3.605 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -9.654 5.055 2.850 1.00 0.00 H new ATOM 469 N ILE A 33 -7.439 2.805 0.834 1.00 0.00 N ATOM 470 CA ILE A 33 -6.716 2.983 -0.402 1.00 0.00 C ATOM 471 C ILE A 33 -7.627 2.586 -1.566 1.00 0.00 C ATOM 472 O ILE A 33 -8.231 1.513 -1.509 1.00 0.00 O ATOM 473 CB ILE A 33 -5.476 2.102 -0.373 1.00 0.00 C ATOM 474 CG1 ILE A 33 -4.541 2.538 0.746 1.00 0.00 C ATOM 475 CG2 ILE A 33 -4.685 2.154 -1.657 1.00 0.00 C ATOM 476 CD1 ILE A 33 -3.191 1.826 0.701 1.00 0.00 C ATOM 0 H ILE A 33 -6.949 2.237 1.525 1.00 0.00 H new ATOM 0 HA ILE A 33 -6.412 4.022 -0.526 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.841 1.086 -0.221 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.381 3.614 0.681 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -5.017 2.344 1.707 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.813 1.505 -1.574 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.311 1.817 -2.484 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.359 3.177 -1.842 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.567 2.177 1.523 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.343 0.751 0.795 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.698 2.041 -0.247 1.00 0.00 H new ATOM 488 N PRO A 34 -7.708 3.399 -2.621 1.00 0.00 N ATOM 489 CA PRO A 34 -8.533 3.094 -3.770 1.00 0.00 C ATOM 490 C PRO A 34 -8.005 1.850 -4.480 1.00 0.00 C ATOM 491 O PRO A 34 -6.799 1.682 -4.631 1.00 0.00 O ATOM 492 CB PRO A 34 -8.469 4.322 -4.680 1.00 0.00 C ATOM 493 CG PRO A 34 -7.380 5.237 -4.101 1.00 0.00 C ATOM 494 CD PRO A 34 -6.878 4.567 -2.822 1.00 0.00 C ATOM 0 HA PRO A 34 -9.563 2.880 -3.484 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -8.230 4.034 -5.704 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.431 4.834 -4.709 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -6.566 5.369 -4.814 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.780 6.228 -3.887 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.829 4.287 -2.916 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -6.951 5.247 -1.973 1.00 0.00 H new ATOM 502 N ASP A 35 -8.903 0.998 -4.967 1.00 0.00 N ATOM 503 CA ASP A 35 -8.570 -0.196 -5.714 1.00 0.00 C ATOM 504 C ASP A 35 -7.881 0.134 -7.042 1.00 0.00 C ATOM 505 O ASP A 35 -7.224 -0.721 -7.630 1.00 0.00 O ATOM 506 CB ASP A 35 -9.865 -0.995 -5.861 1.00 0.00 C ATOM 507 CG ASP A 35 -10.113 -1.879 -4.639 1.00 0.00 C ATOM 508 OD1 ASP A 35 -9.999 -1.346 -3.511 1.00 0.00 O ATOM 509 OD2 ASP A 35 -10.397 -3.077 -4.853 1.00 0.00 O ATOM 0 H ASP A 35 -9.907 1.129 -4.846 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.833 -0.804 -5.189 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.704 -0.312 -5.994 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.813 -1.614 -6.756 1.00 0.00 H new ATOM 514 N ASP A 36 -7.975 1.392 -7.480 1.00 0.00 N ATOM 515 CA ASP A 36 -7.228 1.924 -8.608 1.00 0.00 C ATOM 516 C ASP A 36 -5.720 1.991 -8.325 1.00 0.00 C ATOM 517 O ASP A 36 -4.907 2.046 -9.245 1.00 0.00 O ATOM 518 CB ASP A 36 -7.799 3.287 -8.995 1.00 0.00 C ATOM 519 CG ASP A 36 -8.521 3.277 -10.337 1.00 0.00 C ATOM 520 OD1 ASP A 36 -7.822 3.138 -11.362 1.00 0.00 O ATOM 521 OD2 ASP A 36 -9.763 3.423 -10.309 1.00 0.00 O ATOM 0 H ASP A 36 -8.589 2.081 -7.045 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.341 1.243 -9.452 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -8.491 3.617 -8.220 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.989 4.016 -9.031 1.00 0.00 H new ATOM 526 N TRP A 37 -5.335 2.031 -7.047 1.00 0.00 N ATOM 527 CA TRP A 37 -3.951 2.211 -6.643 1.00 0.00 C ATOM 528 C TRP A 37 -3.162 0.904 -6.779 1.00 0.00 C ATOM 529 O TRP A 37 -3.697 -0.195 -6.612 1.00 0.00 O ATOM 530 CB TRP A 37 -3.907 2.744 -5.213 1.00 0.00 C ATOM 531 CG TRP A 37 -2.546 2.943 -4.631 1.00 0.00 C ATOM 532 CD1 TRP A 37 -1.745 4.021 -4.777 1.00 0.00 C ATOM 533 CD2 TRP A 37 -1.798 1.998 -3.821 1.00 0.00 C ATOM 534 NE1 TRP A 37 -0.597 3.839 -4.028 1.00 0.00 N ATOM 535 CE2 TRP A 37 -0.574 2.600 -3.423 1.00 0.00 C ATOM 536 CE3 TRP A 37 -2.045 0.681 -3.392 1.00 0.00 C ATOM 537 CZ2 TRP A 37 0.349 1.938 -2.601 1.00 0.00 C ATOM 538 CZ3 TRP A 37 -1.116 -0.005 -2.589 1.00 0.00 C ATOM 539 CH2 TRP A 37 0.080 0.620 -2.196 1.00 0.00 C ATOM 0 H TRP A 37 -5.983 1.938 -6.265 1.00 0.00 H new ATOM 0 HA TRP A 37 -3.477 2.938 -7.303 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -4.436 3.697 -5.185 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -4.457 2.055 -4.572 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -1.966 4.887 -5.383 1.00 0.00 H new ATOM 0 HE1 TRP A 37 0.142 4.536 -3.934 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -2.961 0.190 -3.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.254 2.434 -2.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.323 -1.017 -2.273 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.792 0.087 -1.583 1.00 0.00 H new ATOM 550 N VAL A 38 -1.868 1.053 -7.066 1.00 0.00 N ATOM 551 CA VAL A 38 -0.933 -0.020 -7.366 1.00 0.00 C ATOM 552 C VAL A 38 0.293 0.089 -6.458 1.00 0.00 C ATOM 553 O VAL A 38 0.591 1.170 -5.951 1.00 0.00 O ATOM 554 CB VAL A 38 -0.543 0.057 -8.853 1.00 0.00 C ATOM 555 CG1 VAL A 38 -1.620 -0.581 -9.740 1.00 0.00 C ATOM 556 CG2 VAL A 38 -0.295 1.497 -9.325 1.00 0.00 C ATOM 0 H VAL A 38 -1.427 1.972 -7.096 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.397 -0.988 -7.179 1.00 0.00 H new ATOM 0 HB VAL A 38 0.390 -0.498 -8.948 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.318 -0.512 -10.785 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.743 -1.629 -9.466 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.565 -0.056 -9.600 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.023 1.492 -10.381 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -1.201 2.087 -9.186 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.516 1.936 -8.744 1.00 0.00 H new ATOM 566 N CYS A 39 0.994 -1.030 -6.246 1.00 0.00 N ATOM 567 CA CYS A 39 2.182 -1.074 -5.401 1.00 0.00 C ATOM 568 C CYS A 39 3.296 -0.187 -5.995 1.00 0.00 C ATOM 569 O CYS A 39 3.505 -0.188 -7.214 1.00 0.00 O ATOM 570 CB CYS A 39 2.598 -2.516 -5.222 1.00 0.00 C ATOM 571 SG CYS A 39 4.270 -2.698 -4.525 1.00 0.00 S ATOM 0 H CYS A 39 0.749 -1.930 -6.659 1.00 0.00 H new ATOM 0 HA CYS A 39 1.969 -0.666 -4.413 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.883 -3.016 -4.569 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.556 -3.022 -6.187 1.00 0.00 H new ATOM 576 N PRO A 40 4.004 0.598 -5.163 1.00 0.00 N ATOM 577 CA PRO A 40 5.057 1.487 -5.616 1.00 0.00 C ATOM 578 C PRO A 40 6.274 0.685 -6.094 1.00 0.00 C ATOM 579 O PRO A 40 7.142 0.341 -5.297 1.00 0.00 O ATOM 580 CB PRO A 40 5.381 2.380 -4.412 1.00 0.00 C ATOM 581 CG PRO A 40 5.038 1.499 -3.213 1.00 0.00 C ATOM 582 CD PRO A 40 3.832 0.710 -3.720 1.00 0.00 C ATOM 0 HA PRO A 40 4.753 2.090 -6.472 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.429 2.678 -4.404 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.789 3.295 -4.420 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.866 0.845 -2.940 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.795 2.091 -2.331 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.786 -0.275 -3.255 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.901 1.221 -3.476 1.00 0.00 H new ATOM 590 N LEU A 41 6.352 0.450 -7.410 1.00 0.00 N ATOM 591 CA LEU A 41 7.473 -0.167 -8.128 1.00 0.00 C ATOM 592 C LEU A 41 7.368 -1.692 -8.104 1.00 0.00 C ATOM 593 O LEU A 41 8.275 -2.388 -7.651 1.00 0.00 O ATOM 594 CB LEU A 41 8.857 0.316 -7.654 1.00 0.00 C ATOM 595 CG LEU A 41 9.035 1.840 -7.622 1.00 0.00 C ATOM 596 CD1 LEU A 41 10.431 2.164 -7.080 1.00 0.00 C ATOM 597 CD2 LEU A 41 8.875 2.451 -9.020 1.00 0.00 C ATOM 0 H LEU A 41 5.589 0.701 -8.039 1.00 0.00 H new ATOM 0 HA LEU A 41 7.389 0.168 -9.162 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.040 -0.077 -6.654 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.618 -0.110 -8.308 1.00 0.00 H new ATOM 0 HG LEU A 41 8.266 2.267 -6.978 1.00 0.00 H new ATOM 0 HD11 LEU A 41 10.569 3.245 -7.053 1.00 0.00 H new ATOM 0 HD12 LEU A 41 10.533 1.760 -6.073 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.185 1.718 -7.728 1.00 0.00 H new ATOM 0 HD21 LEU A 41 9.007 3.531 -8.962 1.00 0.00 H new ATOM 0 HD22 LEU A 41 9.625 2.029 -9.689 1.00 0.00 H new ATOM 0 HD23 LEU A 41 7.879 2.227 -9.403 1.00 0.00 H new ATOM 609 N CYS A 42 6.260 -2.201 -8.642 1.00 0.00 N ATOM 610 CA CYS A 42 5.926 -3.614 -8.658 1.00 0.00 C ATOM 611 C CYS A 42 5.150 -3.876 -9.950 1.00 0.00 C ATOM 612 O CYS A 42 5.760 -4.049 -11.004 1.00 0.00 O ATOM 613 CB CYS A 42 5.179 -3.879 -7.378 1.00 0.00 C ATOM 614 SG CYS A 42 4.360 -5.489 -7.228 1.00 0.00 S ATOM 0 H CYS A 42 5.553 -1.619 -9.091 1.00 0.00 H new ATOM 0 HA CYS A 42 6.773 -4.300 -8.676 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.879 -3.775 -6.549 1.00 0.00 H new ATOM 0 HB3 CYS A 42 4.425 -3.102 -7.258 1.00 0.00 H new ATOM 619 N GLY A 43 3.818 -3.845 -9.901 1.00 0.00 N ATOM 620 CA GLY A 43 2.974 -4.074 -11.061 1.00 0.00 C ATOM 621 C GLY A 43 1.583 -4.523 -10.629 1.00 0.00 C ATOM 622 O GLY A 43 0.585 -4.083 -11.197 1.00 0.00 O ATOM 0 H GLY A 43 3.296 -3.658 -9.045 1.00 0.00 H new ATOM 0 HA2 GLY A 43 2.901 -3.160 -11.651 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.424 -4.832 -11.702 1.00 0.00 H new ATOM 626 N VAL A 44 1.515 -5.406 -9.632 1.00 0.00 N ATOM 627 CA VAL A 44 0.245 -5.910 -9.134 1.00 0.00 C ATOM 628 C VAL A 44 -0.491 -4.789 -8.377 1.00 0.00 C ATOM 629 O VAL A 44 0.130 -3.892 -7.796 1.00 0.00 O ATOM 630 CB VAL A 44 0.475 -7.192 -8.306 1.00 0.00 C ATOM 631 CG1 VAL A 44 -0.850 -7.827 -7.858 1.00 0.00 C ATOM 632 CG2 VAL A 44 1.234 -8.244 -9.131 1.00 0.00 C ATOM 0 H VAL A 44 2.332 -5.786 -9.154 1.00 0.00 H new ATOM 0 HA VAL A 44 -0.408 -6.203 -9.956 1.00 0.00 H new ATOM 0 HB VAL A 44 1.054 -6.893 -7.432 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -0.645 -8.727 -7.278 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.404 -7.118 -7.243 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -1.443 -8.088 -8.734 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.385 -9.139 -8.528 1.00 0.00 H new ATOM 0 HG22 VAL A 44 0.654 -8.498 -10.019 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.201 -7.842 -9.432 1.00 0.00 H new ATOM 642 N GLY A 45 -1.826 -4.814 -8.433 1.00 0.00 N ATOM 643 CA GLY A 45 -2.674 -3.877 -7.712 1.00 0.00 C ATOM 644 C GLY A 45 -2.740 -4.232 -6.229 1.00 0.00 C ATOM 645 O GLY A 45 -2.177 -5.237 -5.795 1.00 0.00 O ATOM 0 H GLY A 45 -2.347 -5.494 -8.987 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.287 -2.865 -7.831 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.677 -3.887 -8.137 1.00 0.00 H new ATOM 649 N LYS A 46 -3.448 -3.426 -5.434 1.00 0.00 N ATOM 650 CA LYS A 46 -3.799 -3.873 -4.094 1.00 0.00 C ATOM 651 C LYS A 46 -4.754 -5.074 -4.218 1.00 0.00 C ATOM 652 O LYS A 46 -5.916 -4.905 -4.569 1.00 0.00 O ATOM 653 CB LYS A 46 -4.347 -2.717 -3.237 1.00 0.00 C ATOM 654 CG LYS A 46 -5.749 -2.203 -3.603 1.00 0.00 C ATOM 655 CD LYS A 46 -6.233 -1.047 -2.729 1.00 0.00 C ATOM 656 CE LYS A 46 -6.285 -1.427 -1.241 1.00 0.00 C ATOM 657 NZ LYS A 46 -7.509 -0.912 -0.588 1.00 0.00 N ATOM 0 H LYS A 46 -3.777 -2.494 -5.686 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.912 -4.208 -3.557 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.362 -3.040 -2.196 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.649 -1.882 -3.302 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.747 -1.882 -4.645 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.459 -3.026 -3.525 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.570 -0.192 -2.861 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -7.225 -0.736 -3.058 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.248 -2.512 -1.141 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.406 -1.030 -0.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.372 -0.896 0.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.704 0.052 -0.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.313 -1.530 -0.821 1.00 0.00 H new ATOM 671 N ASP A 47 -4.274 -6.287 -3.939 1.00 0.00 N ATOM 672 CA ASP A 47 -5.108 -7.488 -3.889 1.00 0.00 C ATOM 673 C ASP A 47 -4.667 -8.330 -2.700 1.00 0.00 C ATOM 674 O ASP A 47 -5.405 -8.501 -1.734 1.00 0.00 O ATOM 675 CB ASP A 47 -4.994 -8.303 -5.188 1.00 0.00 C ATOM 676 CG ASP A 47 -5.934 -7.814 -6.280 1.00 0.00 C ATOM 677 OD1 ASP A 47 -7.145 -8.090 -6.138 1.00 0.00 O ATOM 678 OD2 ASP A 47 -5.417 -7.228 -7.256 1.00 0.00 O ATOM 0 H ASP A 47 -3.289 -6.464 -3.740 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.152 -7.195 -3.780 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -3.968 -8.255 -5.552 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.208 -9.350 -4.974 1.00 0.00 H new ATOM 683 N GLN A 48 -3.437 -8.839 -2.781 1.00 0.00 N ATOM 684 CA GLN A 48 -2.838 -9.690 -1.769 1.00 0.00 C ATOM 685 C GLN A 48 -1.886 -8.834 -0.929 1.00 0.00 C ATOM 686 O GLN A 48 -0.820 -8.447 -1.406 1.00 0.00 O ATOM 687 CB GLN A 48 -2.130 -10.862 -2.474 1.00 0.00 C ATOM 688 CG GLN A 48 -2.241 -12.182 -1.701 1.00 0.00 C ATOM 689 CD GLN A 48 -3.604 -12.856 -1.876 1.00 0.00 C ATOM 690 OE1 GLN A 48 -4.639 -12.204 -1.939 1.00 0.00 O ATOM 691 NE2 GLN A 48 -3.625 -14.183 -1.976 1.00 0.00 N ATOM 0 H GLN A 48 -2.820 -8.663 -3.574 1.00 0.00 H new ATOM 0 HA GLN A 48 -3.581 -10.117 -1.095 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -2.558 -10.992 -3.468 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -1.077 -10.614 -2.610 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.458 -12.862 -2.037 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.067 -11.994 -0.642 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -2.755 -14.712 -1.922 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.511 -14.671 -2.107 1.00 0.00 H new ATOM 700 N PHE A 49 -2.269 -8.508 0.307 1.00 0.00 N ATOM 701 CA PHE A 49 -1.483 -7.667 1.200 1.00 0.00 C ATOM 702 C PHE A 49 -1.613 -8.205 2.629 1.00 0.00 C ATOM 703 O PHE A 49 -2.727 -8.438 3.095 1.00 0.00 O ATOM 704 CB PHE A 49 -1.918 -6.195 1.054 1.00 0.00 C ATOM 705 CG PHE A 49 -3.416 -5.971 0.898 1.00 0.00 C ATOM 706 CD1 PHE A 49 -4.235 -5.779 2.026 1.00 0.00 C ATOM 707 CD2 PHE A 49 -3.988 -5.922 -0.387 1.00 0.00 C ATOM 708 CE1 PHE A 49 -5.601 -5.487 1.871 1.00 0.00 C ATOM 709 CE2 PHE A 49 -5.360 -5.653 -0.544 1.00 0.00 C ATOM 710 CZ PHE A 49 -6.164 -5.417 0.585 1.00 0.00 C ATOM 0 H PHE A 49 -3.146 -8.827 0.718 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.425 -7.698 0.938 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -1.574 -5.643 1.929 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.411 -5.768 0.188 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.812 -5.856 3.016 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -3.371 -6.092 -1.257 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -6.218 -5.316 2.740 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -5.796 -5.628 -1.532 1.00 0.00 H new ATOM 0 HZ PHE A 49 -7.211 -5.183 0.464 1.00 0.00 H new ATOM 720 N GLU A 50 -0.484 -8.424 3.313 1.00 0.00 N ATOM 721 CA GLU A 50 -0.427 -9.028 4.647 1.00 0.00 C ATOM 722 C GLU A 50 -0.160 -7.929 5.667 1.00 0.00 C ATOM 723 O GLU A 50 0.623 -7.039 5.363 1.00 0.00 O ATOM 724 CB GLU A 50 0.734 -10.024 4.702 1.00 0.00 C ATOM 725 CG GLU A 50 0.552 -11.212 3.751 1.00 0.00 C ATOM 726 CD GLU A 50 1.788 -12.100 3.779 1.00 0.00 C ATOM 727 OE1 GLU A 50 2.851 -11.591 3.360 1.00 0.00 O ATOM 728 OE2 GLU A 50 1.652 -13.253 4.241 1.00 0.00 O ATOM 0 H GLU A 50 0.436 -8.180 2.945 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.367 -9.536 4.862 1.00 0.00 H new ATOM 0 HB2 GLU A 50 1.661 -9.507 4.454 1.00 0.00 H new ATOM 0 HB3 GLU A 50 0.839 -10.395 5.722 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -0.326 -11.789 4.041 1.00 0.00 H new ATOM 0 HG3 GLU A 50 0.376 -10.852 2.737 1.00 0.00 H new ATOM 735 N GLU A 51 -0.763 -7.965 6.858 1.00 0.00 N ATOM 736 CA GLU A 51 -0.559 -6.942 7.862 1.00 0.00 C ATOM 737 C GLU A 51 0.816 -7.129 8.521 1.00 0.00 C ATOM 738 O GLU A 51 1.262 -8.254 8.740 1.00 0.00 O ATOM 739 CB GLU A 51 -1.729 -7.025 8.856 1.00 0.00 C ATOM 740 CG GLU A 51 -1.523 -6.067 10.022 1.00 0.00 C ATOM 741 CD GLU A 51 -2.742 -5.960 10.929 1.00 0.00 C ATOM 742 OE1 GLU A 51 -3.699 -5.270 10.519 1.00 0.00 O ATOM 743 OE2 GLU A 51 -2.679 -6.507 12.051 1.00 0.00 O ATOM 0 H GLU A 51 -1.403 -8.706 7.144 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.551 -5.942 7.429 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -2.662 -6.787 8.346 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -1.821 -8.045 9.230 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -0.668 -6.399 10.610 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.279 -5.078 9.634 1.00 0.00 H new ATOM 750 N VAL A 52 1.477 -6.012 8.827 1.00 0.00 N ATOM 751 CA VAL A 52 2.753 -5.897 9.494 1.00 0.00 C ATOM 752 C VAL A 52 2.480 -5.259 10.864 1.00 0.00 C ATOM 753 O VAL A 52 2.178 -4.067 10.957 1.00 0.00 O ATOM 754 CB VAL A 52 3.640 -5.030 8.588 1.00 0.00 C ATOM 755 CG1 VAL A 52 4.885 -4.528 9.306 1.00 0.00 C ATOM 756 CG2 VAL A 52 4.065 -5.783 7.336 1.00 0.00 C ATOM 0 H VAL A 52 1.094 -5.097 8.591 1.00 0.00 H new ATOM 0 HA VAL A 52 3.263 -6.846 9.662 1.00 0.00 H new ATOM 0 HB VAL A 52 3.029 -4.172 8.307 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.479 -3.920 8.623 1.00 0.00 H new ATOM 0 HG12 VAL A 52 4.591 -3.926 10.166 1.00 0.00 H new ATOM 0 HG13 VAL A 52 5.478 -5.378 9.644 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.691 -5.139 6.719 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.628 -6.672 7.620 1.00 0.00 H new ATOM 0 HG23 VAL A 52 3.181 -6.078 6.771 1.00 0.00 H new ATOM 766 N GLU A 53 2.559 -6.056 11.931 1.00 0.00 N ATOM 767 CA GLU A 53 2.201 -5.672 13.285 1.00 0.00 C ATOM 768 C GLU A 53 3.318 -4.923 14.020 1.00 0.00 C ATOM 769 O GLU A 53 3.698 -5.259 15.141 1.00 0.00 O ATOM 770 CB GLU A 53 1.733 -6.917 14.027 1.00 0.00 C ATOM 771 CG GLU A 53 2.750 -8.066 14.137 1.00 0.00 C ATOM 772 CD GLU A 53 2.148 -9.253 14.879 1.00 0.00 C ATOM 773 OE1 GLU A 53 1.282 -9.916 14.269 1.00 0.00 O ATOM 774 OE2 GLU A 53 2.552 -9.471 16.042 1.00 0.00 O ATOM 0 H GLU A 53 2.887 -7.020 11.867 1.00 0.00 H new ATOM 0 HA GLU A 53 1.387 -4.949 13.243 1.00 0.00 H new ATOM 0 HB2 GLU A 53 1.437 -6.624 15.034 1.00 0.00 H new ATOM 0 HB3 GLU A 53 0.840 -7.296 13.530 1.00 0.00 H new ATOM 0 HG2 GLU A 53 3.064 -8.376 13.140 1.00 0.00 H new ATOM 0 HG3 GLU A 53 3.642 -7.719 14.659 1.00 0.00 H new ATOM 781 N GLU A 54 3.800 -3.862 13.393 1.00 0.00 N ATOM 782 CA GLU A 54 4.858 -3.007 13.914 1.00 0.00 C ATOM 783 C GLU A 54 4.763 -1.612 13.297 1.00 0.00 C ATOM 784 O GLU A 54 3.927 -1.402 12.392 1.00 0.00 O ATOM 785 CB GLU A 54 6.235 -3.649 13.673 1.00 0.00 C ATOM 786 CG GLU A 54 6.450 -4.065 12.212 1.00 0.00 C ATOM 787 CD GLU A 54 7.886 -4.493 11.949 1.00 0.00 C ATOM 788 OE1 GLU A 54 8.705 -3.584 11.690 1.00 0.00 O ATOM 789 OE2 GLU A 54 8.138 -5.716 12.004 1.00 0.00 O ATOM 790 OXT GLU A 54 5.573 -0.741 13.686 1.00 0.00 O ATOM 0 H GLU A 54 3.457 -3.562 12.481 1.00 0.00 H new ATOM 0 HA GLU A 54 4.733 -2.900 14.991 1.00 0.00 H new ATOM 0 HB2 GLU A 54 7.015 -2.945 13.964 1.00 0.00 H new ATOM 0 HB3 GLU A 54 6.340 -4.524 14.314 1.00 0.00 H new ATOM 0 HG2 GLU A 54 5.776 -4.885 11.965 1.00 0.00 H new ATOM 0 HG3 GLU A 54 6.193 -3.233 11.556 1.00 0.00 H new TER 797 GLU A 54 HETATM 798 FE FE A 55 4.621 -4.907 -5.032 1.00 0.00 FE