USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=9 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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 166:sc= 0.359! (180deg=-1.2!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot -22:sc= 1.25 USER MOD Single : A 5 THR OG1 : rot 180:sc=-0.00157 USER MOD Single : A 7 THR OG1 : rot -171:sc= 1.25 USER MOD Single : A 11 TYR OH : rot 122:sc= 1.29 USER MOD Single : A 13 TYR OH : rot -13:sc= 1.11 USER MOD Single : A 14 ASN : amide:sc= -1.38 K(o=-1.4,f=-8.2!) USER MOD Single : A 22 ASN : amide:sc= -1.18 X(o=-1.2,f=-1.1) USER MOD Single : A 25 ASN : amide:sc= -0.0146 X(o=-0.015,f=0) USER MOD Single : A 28 THR OG1 : rot 103:sc= 1.27 USER MOD Single : A 31 LYS NZ :NH3+ -123:sc= 0.00981 (180deg=-1.01!) USER MOD Single : A 46 LYS NZ :NH3+ 175:sc= 2.48 (180deg=2.34) USER MOD Single : A 48 GLN : amide:sc= -0.616 X(o=-0.62,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.936 0.102 9.138 1.00 0.00 N ATOM 2 CA MET A 1 -4.864 0.761 9.902 1.00 0.00 C ATOM 3 C MET A 1 -3.720 -0.228 10.001 1.00 0.00 C ATOM 4 O MET A 1 -3.907 -1.373 9.611 1.00 0.00 O ATOM 5 CB MET A 1 -4.409 2.091 9.274 1.00 0.00 C ATOM 6 CG MET A 1 -5.296 3.266 9.677 1.00 0.00 C ATOM 7 SD MET A 1 -4.892 4.822 8.842 1.00 0.00 S ATOM 8 CE MET A 1 -5.872 5.980 9.820 1.00 0.00 C ATOM 0 H1 MET A 1 -6.820 0.640 9.245 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.673 0.064 8.133 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.074 -0.865 9.496 1.00 0.00 H new ATOM 0 HA MET A 1 -5.234 1.032 10.891 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.382 2.297 9.574 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.411 1.995 8.188 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.335 3.012 9.465 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.217 3.414 10.754 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.734 6.990 9.434 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.926 5.708 9.758 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.549 5.942 10.860 1.00 0.00 H new ATOM 20 N LYS A 2 -2.596 0.218 10.556 1.00 0.00 N ATOM 21 CA LYS A 2 -1.330 -0.485 10.647 1.00 0.00 C ATOM 22 C LYS A 2 -0.670 -0.720 9.295 1.00 0.00 C ATOM 23 O LYS A 2 -1.296 -0.593 8.245 1.00 0.00 O ATOM 24 CB LYS A 2 -1.470 -1.796 11.405 1.00 0.00 C ATOM 25 CG LYS A 2 -2.291 -1.594 12.672 1.00 0.00 C ATOM 26 CD LYS A 2 -1.847 -2.650 13.672 1.00 0.00 C ATOM 27 CE LYS A 2 -2.898 -2.793 14.767 1.00 0.00 C ATOM 28 NZ LYS A 2 -2.370 -3.586 15.892 1.00 0.00 N ATOM 0 H LYS A 2 -2.548 1.144 10.981 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.670 0.176 11.209 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.948 -2.541 10.769 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.483 -2.182 11.661 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.135 -0.593 13.075 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.356 -1.690 12.459 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.702 -3.605 13.167 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.888 -2.371 14.109 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.200 -1.807 15.120 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.789 -3.273 14.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.100 -3.673 16.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.104 -4.533 15.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.533 -3.112 16.288 1.00 0.00 H new ATOM 42 N LYS A 3 0.614 -1.059 9.329 1.00 0.00 N ATOM 43 CA LYS A 3 1.385 -1.343 8.140 1.00 0.00 C ATOM 44 C LYS A 3 0.927 -2.664 7.540 1.00 0.00 C ATOM 45 O LYS A 3 0.269 -3.461 8.204 1.00 0.00 O ATOM 46 CB LYS A 3 2.872 -1.319 8.500 1.00 0.00 C ATOM 47 CG LYS A 3 3.237 0.096 8.948 1.00 0.00 C ATOM 48 CD LYS A 3 4.665 0.228 9.475 1.00 0.00 C ATOM 49 CE LYS A 3 5.730 0.055 8.392 1.00 0.00 C ATOM 50 NZ LYS A 3 7.055 0.465 8.893 1.00 0.00 N ATOM 0 H LYS A 3 1.147 -1.143 10.194 1.00 0.00 H new ATOM 0 HA LYS A 3 1.226 -0.585 7.373 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.081 -2.034 9.295 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.475 -1.612 7.641 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.105 0.778 8.108 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.542 0.411 9.726 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.784 1.207 9.938 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.827 -0.516 10.255 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.763 -0.986 8.071 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.466 0.650 7.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.764 0.340 8.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.025 1.465 9.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.312 -0.120 9.713 1.00 0.00 H new ATOM 64 N TYR A 4 1.278 -2.882 6.276 1.00 0.00 N ATOM 65 CA TYR A 4 0.915 -4.076 5.516 1.00 0.00 C ATOM 66 C TYR A 4 2.029 -4.484 4.551 1.00 0.00 C ATOM 67 O TYR A 4 2.574 -3.624 3.864 1.00 0.00 O ATOM 68 CB TYR A 4 -0.364 -3.832 4.699 1.00 0.00 C ATOM 69 CG TYR A 4 -1.659 -4.132 5.422 1.00 0.00 C ATOM 70 CD1 TYR A 4 -2.120 -3.288 6.442 1.00 0.00 C ATOM 71 CD2 TYR A 4 -2.353 -5.320 5.146 1.00 0.00 C ATOM 72 CE1 TYR A 4 -3.134 -3.724 7.304 1.00 0.00 C ATOM 73 CE2 TYR A 4 -3.439 -5.711 5.948 1.00 0.00 C ATOM 74 CZ TYR A 4 -3.796 -4.937 7.065 1.00 0.00 C ATOM 75 OH TYR A 4 -4.765 -5.377 7.916 1.00 0.00 O ATOM 0 H TYR A 4 1.836 -2.218 5.738 1.00 0.00 H new ATOM 0 HA TYR A 4 0.752 -4.875 6.240 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.378 -2.790 4.379 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.321 -4.442 3.796 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.694 -2.303 6.563 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -2.051 -5.937 4.313 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -3.408 -3.122 8.158 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.997 -6.603 5.706 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.648 -4.953 8.792 1.00 0.00 H new ATOM 85 N THR A 5 2.334 -5.781 4.454 1.00 0.00 N ATOM 86 CA THR A 5 3.277 -6.333 3.485 1.00 0.00 C ATOM 87 C THR A 5 2.650 -6.397 2.081 1.00 0.00 C ATOM 88 O THR A 5 1.429 -6.439 1.957 1.00 0.00 O ATOM 89 CB THR A 5 3.734 -7.715 3.987 1.00 0.00 C ATOM 90 OG1 THR A 5 3.990 -7.640 5.375 1.00 0.00 O ATOM 91 CG2 THR A 5 5.020 -8.200 3.315 1.00 0.00 C ATOM 0 H THR A 5 1.922 -6.489 5.061 1.00 0.00 H new ATOM 0 HA THR A 5 4.149 -5.686 3.396 1.00 0.00 H new ATOM 0 HB THR A 5 2.933 -8.415 3.748 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.280 -8.517 5.702 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.290 -9.179 3.711 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.863 -8.274 2.239 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.825 -7.493 3.516 1.00 0.00 H new ATOM 99 N CYS A 6 3.491 -6.391 1.035 1.00 0.00 N ATOM 100 CA CYS A 6 3.122 -6.563 -0.378 1.00 0.00 C ATOM 101 C CYS A 6 3.347 -8.031 -0.788 1.00 0.00 C ATOM 102 O CYS A 6 2.570 -8.624 -1.534 1.00 0.00 O ATOM 103 CB CYS A 6 3.940 -5.586 -1.202 1.00 0.00 C ATOM 104 SG CYS A 6 3.364 -5.381 -2.919 1.00 0.00 S ATOM 0 H CYS A 6 4.495 -6.260 1.158 1.00 0.00 H new ATOM 0 HA CYS A 6 2.067 -6.347 -0.549 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.927 -4.614 -0.709 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.977 -5.922 -1.217 1.00 0.00 H new ATOM 109 N THR A 7 4.417 -8.642 -0.268 1.00 0.00 N ATOM 110 CA THR A 7 4.665 -10.079 -0.291 1.00 0.00 C ATOM 111 C THR A 7 5.129 -10.558 -1.665 1.00 0.00 C ATOM 112 O THR A 7 6.266 -11.008 -1.795 1.00 0.00 O ATOM 113 CB THR A 7 3.488 -10.875 0.308 1.00 0.00 C ATOM 114 OG1 THR A 7 3.284 -10.405 1.629 1.00 0.00 O ATOM 115 CG2 THR A 7 3.801 -12.375 0.358 1.00 0.00 C ATOM 0 H THR A 7 5.161 -8.124 0.198 1.00 0.00 H new ATOM 0 HA THR A 7 5.506 -10.287 0.371 1.00 0.00 H new ATOM 0 HB THR A 7 2.602 -10.735 -0.312 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.637 -10.983 2.085 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.953 -12.910 0.785 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.990 -12.741 -0.651 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.683 -12.542 0.976 1.00 0.00 H new ATOM 123 N VAL A 8 4.314 -10.424 -2.712 1.00 0.00 N ATOM 124 CA VAL A 8 4.701 -10.819 -4.069 1.00 0.00 C ATOM 125 C VAL A 8 5.605 -9.751 -4.708 1.00 0.00 C ATOM 126 O VAL A 8 5.427 -9.387 -5.868 1.00 0.00 O ATOM 127 CB VAL A 8 3.445 -11.145 -4.905 1.00 0.00 C ATOM 128 CG1 VAL A 8 2.737 -12.383 -4.340 1.00 0.00 C ATOM 129 CG2 VAL A 8 2.440 -9.986 -4.984 1.00 0.00 C ATOM 0 H VAL A 8 3.371 -10.041 -2.645 1.00 0.00 H new ATOM 0 HA VAL A 8 5.295 -11.732 -4.031 1.00 0.00 H new ATOM 0 HB VAL A 8 3.801 -11.332 -5.918 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.853 -12.602 -4.939 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.416 -13.236 -4.370 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.439 -12.193 -3.309 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.584 -10.288 -5.587 1.00 0.00 H new ATOM 0 HG22 VAL A 8 2.104 -9.727 -3.980 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.919 -9.120 -5.441 1.00 0.00 H new ATOM 139 N CYS A 9 6.572 -9.244 -3.933 1.00 0.00 N ATOM 140 CA CYS A 9 7.212 -7.946 -4.105 1.00 0.00 C ATOM 141 C CYS A 9 8.195 -7.789 -2.933 1.00 0.00 C ATOM 142 O CYS A 9 9.244 -8.431 -2.940 1.00 0.00 O ATOM 143 CB CYS A 9 6.126 -6.890 -4.166 1.00 0.00 C ATOM 144 SG CYS A 9 6.710 -5.176 -4.036 1.00 0.00 S ATOM 0 H CYS A 9 6.943 -9.757 -3.133 1.00 0.00 H new ATOM 0 HA CYS A 9 7.780 -7.845 -5.030 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.584 -7.002 -5.105 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.414 -7.077 -3.362 1.00 0.00 H new ATOM 149 N GLY A 10 7.844 -7.004 -1.907 1.00 0.00 N ATOM 150 CA GLY A 10 8.682 -6.698 -0.757 1.00 0.00 C ATOM 151 C GLY A 10 8.911 -5.191 -0.630 1.00 0.00 C ATOM 152 O GLY A 10 10.046 -4.731 -0.729 1.00 0.00 O ATOM 0 H GLY A 10 6.932 -6.550 -1.860 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.211 -7.076 0.151 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.640 -7.208 -0.855 1.00 0.00 H new ATOM 156 N TYR A 11 7.838 -4.430 -0.374 1.00 0.00 N ATOM 157 CA TYR A 11 7.886 -2.984 -0.154 1.00 0.00 C ATOM 158 C TYR A 11 7.478 -2.631 1.283 1.00 0.00 C ATOM 159 O TYR A 11 8.249 -2.003 2.000 1.00 0.00 O ATOM 160 CB TYR A 11 7.005 -2.269 -1.190 1.00 0.00 C ATOM 161 CG TYR A 11 6.849 -0.778 -0.938 1.00 0.00 C ATOM 162 CD1 TYR A 11 7.956 0.074 -1.098 1.00 0.00 C ATOM 163 CD2 TYR A 11 5.625 -0.253 -0.480 1.00 0.00 C ATOM 164 CE1 TYR A 11 7.836 1.446 -0.818 1.00 0.00 C ATOM 165 CE2 TYR A 11 5.508 1.120 -0.196 1.00 0.00 C ATOM 166 CZ TYR A 11 6.607 1.975 -0.388 1.00 0.00 C ATOM 167 OH TYR A 11 6.481 3.324 -0.246 1.00 0.00 O ATOM 0 H TYR A 11 6.895 -4.813 -0.314 1.00 0.00 H new ATOM 0 HA TYR A 11 8.912 -2.640 -0.285 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.433 -2.418 -2.181 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.018 -2.732 -1.196 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.900 -0.327 -1.437 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.775 -0.905 -0.347 1.00 0.00 H new ATOM 0 HE1 TYR A 11 8.691 2.096 -0.934 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.573 1.517 0.170 1.00 0.00 H new ATOM 0 HH TYR A 11 5.751 3.646 -0.815 1.00 0.00 H new ATOM 177 N ILE A 12 6.265 -3.042 1.676 1.00 0.00 N ATOM 178 CA ILE A 12 5.559 -2.689 2.911 1.00 0.00 C ATOM 179 C ILE A 12 4.905 -1.309 2.794 1.00 0.00 C ATOM 180 O ILE A 12 5.581 -0.285 2.779 1.00 0.00 O ATOM 181 CB ILE A 12 6.367 -2.886 4.219 1.00 0.00 C ATOM 182 CG1 ILE A 12 6.520 -4.391 4.499 1.00 0.00 C ATOM 183 CG2 ILE A 12 5.650 -2.229 5.415 1.00 0.00 C ATOM 184 CD1 ILE A 12 7.649 -4.726 5.477 1.00 0.00 C ATOM 0 H ILE A 12 5.714 -3.675 1.097 1.00 0.00 H new ATOM 0 HA ILE A 12 4.763 -3.426 3.015 1.00 0.00 H new ATOM 0 HB ILE A 12 7.343 -2.418 4.093 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.581 -4.774 4.898 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.702 -4.910 3.558 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.238 -2.382 6.320 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.539 -1.160 5.230 1.00 0.00 H new ATOM 0 HG23 ILE A 12 4.666 -2.680 5.541 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.695 -5.805 5.624 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.598 -4.375 5.072 1.00 0.00 H new ATOM 0 HD13 ILE A 12 7.460 -4.237 6.433 1.00 0.00 H new ATOM 196 N TYR A 13 3.570 -1.295 2.747 1.00 0.00 N ATOM 197 CA TYR A 13 2.763 -0.090 2.824 1.00 0.00 C ATOM 198 C TYR A 13 2.765 0.414 4.265 1.00 0.00 C ATOM 199 O TYR A 13 2.668 -0.394 5.195 1.00 0.00 O ATOM 200 CB TYR A 13 1.329 -0.424 2.396 1.00 0.00 C ATOM 201 CG TYR A 13 0.371 0.750 2.488 1.00 0.00 C ATOM 202 CD1 TYR A 13 -0.295 1.045 3.691 1.00 0.00 C ATOM 203 CD2 TYR A 13 0.221 1.609 1.391 1.00 0.00 C ATOM 204 CE1 TYR A 13 -1.058 2.220 3.802 1.00 0.00 C ATOM 205 CE2 TYR A 13 -0.352 2.882 1.578 1.00 0.00 C ATOM 206 CZ TYR A 13 -1.006 3.193 2.786 1.00 0.00 C ATOM 207 OH TYR A 13 -1.753 4.336 2.878 1.00 0.00 O ATOM 0 H TYR A 13 3.014 -2.145 2.652 1.00 0.00 H new ATOM 0 HA TYR A 13 3.169 0.680 2.168 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.342 -0.790 1.369 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.954 -1.236 3.019 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.220 0.369 4.530 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.543 1.297 0.408 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.685 2.377 4.667 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.290 3.621 0.793 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.413 4.239 3.596 1.00 0.00 H new ATOM 217 N ASN A 14 2.816 1.740 4.444 1.00 0.00 N ATOM 218 CA ASN A 14 2.687 2.380 5.744 1.00 0.00 C ATOM 219 C ASN A 14 1.596 3.441 5.721 1.00 0.00 C ATOM 220 O ASN A 14 1.736 4.421 5.002 1.00 0.00 O ATOM 221 CB ASN A 14 4.031 2.978 6.169 1.00 0.00 C ATOM 222 CG ASN A 14 3.997 3.491 7.609 1.00 0.00 C ATOM 223 OD1 ASN A 14 2.949 3.544 8.242 1.00 0.00 O ATOM 224 ND2 ASN A 14 5.148 3.829 8.169 1.00 0.00 N ATOM 0 H ASN A 14 2.950 2.399 3.677 1.00 0.00 H new ATOM 0 HA ASN A 14 2.397 1.628 6.477 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.811 2.223 6.071 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.293 3.796 5.498 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.171 4.139 9.141 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.012 3.780 7.629 1.00 0.00 H new ATOM 231 N PRO A 15 0.511 3.292 6.497 1.00 0.00 N ATOM 232 CA PRO A 15 -0.569 4.251 6.463 1.00 0.00 C ATOM 233 C PRO A 15 -0.158 5.588 7.033 1.00 0.00 C ATOM 234 O PRO A 15 -0.513 6.606 6.454 1.00 0.00 O ATOM 235 CB PRO A 15 -1.736 3.650 7.238 1.00 0.00 C ATOM 236 CG PRO A 15 -1.115 2.534 8.069 1.00 0.00 C ATOM 237 CD PRO A 15 0.239 2.214 7.433 1.00 0.00 C ATOM 0 HA PRO A 15 -0.858 4.447 5.430 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.216 4.395 7.872 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.501 3.264 6.565 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.991 2.846 9.106 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.757 1.653 8.076 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.020 2.150 8.191 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.211 1.252 6.922 1.00 0.00 H new ATOM 245 N GLU A 16 0.592 5.611 8.133 1.00 0.00 N ATOM 246 CA GLU A 16 0.982 6.865 8.751 1.00 0.00 C ATOM 247 C GLU A 16 1.798 7.721 7.779 1.00 0.00 C ATOM 248 O GLU A 16 1.709 8.947 7.803 1.00 0.00 O ATOM 249 CB GLU A 16 1.749 6.565 10.036 1.00 0.00 C ATOM 250 CG GLU A 16 0.836 5.897 11.083 1.00 0.00 C ATOM 251 CD GLU A 16 0.954 6.545 12.459 1.00 0.00 C ATOM 252 OE1 GLU A 16 0.754 7.778 12.521 1.00 0.00 O ATOM 253 OE2 GLU A 16 1.217 5.801 13.427 1.00 0.00 O ATOM 0 H GLU A 16 0.938 4.777 8.608 1.00 0.00 H new ATOM 0 HA GLU A 16 0.095 7.445 9.004 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.593 5.912 9.815 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.159 7.489 10.443 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.199 5.953 10.746 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.090 4.840 11.160 1.00 0.00 H new ATOM 260 N ASP A 17 2.544 7.062 6.891 1.00 0.00 N ATOM 261 CA ASP A 17 3.323 7.721 5.852 1.00 0.00 C ATOM 262 C ASP A 17 2.442 7.954 4.623 1.00 0.00 C ATOM 263 O ASP A 17 2.621 8.924 3.889 1.00 0.00 O ATOM 264 CB ASP A 17 4.511 6.837 5.455 1.00 0.00 C ATOM 265 CG ASP A 17 5.571 6.630 6.531 1.00 0.00 C ATOM 266 OD1 ASP A 17 5.748 7.542 7.365 1.00 0.00 O ATOM 267 OD2 ASP A 17 6.198 5.545 6.500 1.00 0.00 O ATOM 0 H ASP A 17 2.622 6.045 6.876 1.00 0.00 H new ATOM 0 HA ASP A 17 3.688 8.675 6.232 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.129 5.861 5.155 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.990 7.275 4.579 1.00 0.00 H new ATOM 272 N GLY A 18 1.498 7.042 4.384 1.00 0.00 N ATOM 273 CA GLY A 18 0.805 6.910 3.126 1.00 0.00 C ATOM 274 C GLY A 18 1.783 6.494 2.027 1.00 0.00 C ATOM 275 O GLY A 18 2.875 5.999 2.298 1.00 0.00 O ATOM 0 H GLY A 18 1.196 6.364 5.084 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.011 6.169 3.216 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.331 7.855 2.862 1.00 0.00 H new ATOM 279 N ASP A 19 1.385 6.738 0.781 1.00 0.00 N ATOM 280 CA ASP A 19 2.223 6.645 -0.406 1.00 0.00 C ATOM 281 C ASP A 19 1.881 7.870 -1.273 1.00 0.00 C ATOM 282 O ASP A 19 1.366 7.725 -2.389 1.00 0.00 O ATOM 283 CB ASP A 19 1.980 5.287 -1.108 1.00 0.00 C ATOM 284 CG ASP A 19 2.933 4.188 -0.647 1.00 0.00 C ATOM 285 OD1 ASP A 19 4.151 4.349 -0.883 1.00 0.00 O ATOM 286 OD2 ASP A 19 2.433 3.170 -0.126 1.00 0.00 O ATOM 0 H ASP A 19 0.428 7.018 0.564 1.00 0.00 H new ATOM 0 HA ASP A 19 3.289 6.665 -0.181 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.954 4.969 -0.923 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.083 5.419 -2.185 1.00 0.00 H new ATOM 291 N PRO A 20 2.112 9.096 -0.766 1.00 0.00 N ATOM 292 CA PRO A 20 1.601 10.317 -1.373 1.00 0.00 C ATOM 293 C PRO A 20 2.152 10.507 -2.776 1.00 0.00 C ATOM 294 O PRO A 20 1.408 10.891 -3.674 1.00 0.00 O ATOM 295 CB PRO A 20 1.977 11.467 -0.436 1.00 0.00 C ATOM 296 CG PRO A 20 3.121 10.900 0.405 1.00 0.00 C ATOM 297 CD PRO A 20 2.807 9.407 0.473 1.00 0.00 C ATOM 0 HA PRO A 20 0.518 10.274 -1.492 1.00 0.00 H new ATOM 0 HB2 PRO A 20 2.291 12.350 -0.993 1.00 0.00 H new ATOM 0 HB3 PRO A 20 1.134 11.766 0.187 1.00 0.00 H new ATOM 0 HG2 PRO A 20 4.090 11.086 -0.058 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.151 11.350 1.398 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.720 8.819 0.569 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.187 9.176 1.339 1.00 0.00 H new ATOM 305 N ASP A 21 3.426 10.163 -2.980 1.00 0.00 N ATOM 306 CA ASP A 21 4.124 10.210 -4.251 1.00 0.00 C ATOM 307 C ASP A 21 3.323 9.489 -5.339 1.00 0.00 C ATOM 308 O ASP A 21 3.405 9.830 -6.516 1.00 0.00 O ATOM 309 CB ASP A 21 5.491 9.539 -4.057 1.00 0.00 C ATOM 310 CG ASP A 21 6.312 10.182 -2.949 1.00 0.00 C ATOM 311 OD1 ASP A 21 5.826 10.111 -1.797 1.00 0.00 O ATOM 312 OD2 ASP A 21 7.389 10.727 -3.269 1.00 0.00 O ATOM 0 H ASP A 21 4.021 9.829 -2.222 1.00 0.00 H new ATOM 0 HA ASP A 21 4.249 11.244 -4.572 1.00 0.00 H new ATOM 0 HB2 ASP A 21 5.343 8.484 -3.828 1.00 0.00 H new ATOM 0 HB3 ASP A 21 6.050 9.587 -4.992 1.00 0.00 H new ATOM 317 N ASN A 22 2.561 8.473 -4.924 1.00 0.00 N ATOM 318 CA ASN A 22 1.794 7.582 -5.777 1.00 0.00 C ATOM 319 C ASN A 22 0.320 7.965 -5.780 1.00 0.00 C ATOM 320 O ASN A 22 -0.417 7.557 -6.674 1.00 0.00 O ATOM 321 CB ASN A 22 1.982 6.148 -5.274 1.00 0.00 C ATOM 322 CG ASN A 22 3.456 5.828 -5.063 1.00 0.00 C ATOM 323 OD1 ASN A 22 4.125 5.340 -5.967 1.00 0.00 O ATOM 324 ND2 ASN A 22 3.967 6.114 -3.869 1.00 0.00 N ATOM 0 H ASN A 22 2.462 8.245 -3.935 1.00 0.00 H new ATOM 0 HA ASN A 22 2.150 7.662 -6.804 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.440 6.014 -4.338 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.554 5.449 -5.992 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.951 5.928 -3.678 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.374 6.520 -3.145 1.00 0.00 H new ATOM 331 N GLY A 23 -0.108 8.745 -4.783 1.00 0.00 N ATOM 332 CA GLY A 23 -1.433 9.338 -4.710 1.00 0.00 C ATOM 333 C GLY A 23 -2.123 9.115 -3.363 1.00 0.00 C ATOM 334 O GLY A 23 -3.211 9.639 -3.136 1.00 0.00 O ATOM 0 H GLY A 23 0.480 8.984 -3.985 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.355 10.409 -4.897 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.054 8.920 -5.502 1.00 0.00 H new ATOM 338 N VAL A 24 -1.515 8.339 -2.464 1.00 0.00 N ATOM 339 CA VAL A 24 -2.152 7.913 -1.224 1.00 0.00 C ATOM 340 C VAL A 24 -1.656 8.790 -0.082 1.00 0.00 C ATOM 341 O VAL A 24 -0.506 8.692 0.329 1.00 0.00 O ATOM 342 CB VAL A 24 -1.840 6.433 -0.995 1.00 0.00 C ATOM 343 CG1 VAL A 24 -2.358 5.947 0.355 1.00 0.00 C ATOM 344 CG2 VAL A 24 -2.473 5.576 -2.094 1.00 0.00 C ATOM 0 H VAL A 24 -0.564 7.989 -2.579 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.235 8.024 -1.279 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.755 6.332 -1.015 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.116 4.891 0.479 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.889 6.523 1.153 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.439 6.079 0.399 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.241 4.526 -1.916 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.554 5.715 -2.087 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.075 5.876 -3.064 1.00 0.00 H new ATOM 354 N ASN A 25 -2.513 9.667 0.436 1.00 0.00 N ATOM 355 CA ASN A 25 -2.121 10.618 1.465 1.00 0.00 C ATOM 356 C ASN A 25 -1.728 9.898 2.760 1.00 0.00 C ATOM 357 O ASN A 25 -2.202 8.788 3.008 1.00 0.00 O ATOM 358 CB ASN A 25 -3.279 11.592 1.725 1.00 0.00 C ATOM 359 CG ASN A 25 -3.300 12.740 0.722 1.00 0.00 C ATOM 360 OD1 ASN A 25 -3.104 13.893 1.090 1.00 0.00 O ATOM 361 ND2 ASN A 25 -3.526 12.449 -0.557 1.00 0.00 N ATOM 0 H ASN A 25 -3.491 9.736 0.155 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.250 11.173 1.117 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.224 11.052 1.676 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.194 11.995 2.734 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.539 13.193 -1.255 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.686 11.482 -0.839 1.00 0.00 H new ATOM 368 N PRO A 26 -0.891 10.511 3.612 1.00 0.00 N ATOM 369 CA PRO A 26 -0.641 9.979 4.935 1.00 0.00 C ATOM 370 C PRO A 26 -1.942 9.858 5.723 1.00 0.00 C ATOM 371 O PRO A 26 -2.886 10.625 5.539 1.00 0.00 O ATOM 372 CB PRO A 26 0.370 10.904 5.609 1.00 0.00 C ATOM 373 CG PRO A 26 0.322 12.189 4.786 1.00 0.00 C ATOM 374 CD PRO A 26 -0.177 11.759 3.406 1.00 0.00 C ATOM 0 HA PRO A 26 -0.231 8.970 4.885 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.105 11.090 6.650 1.00 0.00 H new ATOM 0 HB3 PRO A 26 1.369 10.469 5.607 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.348 12.921 5.237 1.00 0.00 H new ATOM 0 HG3 PRO A 26 1.306 12.654 4.722 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.831 12.516 2.974 1.00 0.00 H new ATOM 0 HD3 PRO A 26 0.655 11.624 2.715 1.00 0.00 H new ATOM 382 N GLY A 27 -1.975 8.845 6.578 1.00 0.00 N ATOM 383 CA GLY A 27 -3.123 8.437 7.358 1.00 0.00 C ATOM 384 C GLY A 27 -4.212 7.781 6.515 1.00 0.00 C ATOM 385 O GLY A 27 -5.355 7.741 6.968 1.00 0.00 O ATOM 0 H GLY A 27 -1.158 8.260 6.751 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.801 7.740 8.132 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.539 9.307 7.866 1.00 0.00 H new ATOM 389 N THR A 28 -3.906 7.243 5.325 1.00 0.00 N ATOM 390 CA THR A 28 -4.902 6.524 4.564 1.00 0.00 C ATOM 391 C THR A 28 -4.806 5.058 4.942 1.00 0.00 C ATOM 392 O THR A 28 -3.755 4.439 4.768 1.00 0.00 O ATOM 393 CB THR A 28 -4.655 6.710 3.068 1.00 0.00 C ATOM 394 OG1 THR A 28 -4.770 8.071 2.718 1.00 0.00 O ATOM 395 CG2 THR A 28 -5.702 5.933 2.283 1.00 0.00 C ATOM 0 H THR A 28 -2.987 7.298 4.886 1.00 0.00 H new ATOM 0 HA THR A 28 -5.900 6.903 4.786 1.00 0.00 H new ATOM 0 HB THR A 28 -3.652 6.351 2.836 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.876 8.456 2.604 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.528 6.064 1.215 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.634 4.875 2.534 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.695 6.303 2.537 1.00 0.00 H new ATOM 403 N ASP A 29 -5.912 4.504 5.431 1.00 0.00 N ATOM 404 CA ASP A 29 -6.000 3.092 5.719 1.00 0.00 C ATOM 405 C ASP A 29 -5.856 2.302 4.434 1.00 0.00 C ATOM 406 O ASP A 29 -6.485 2.649 3.438 1.00 0.00 O ATOM 407 CB ASP A 29 -7.349 2.784 6.355 1.00 0.00 C ATOM 408 CG ASP A 29 -7.338 1.460 7.087 1.00 0.00 C ATOM 409 OD1 ASP A 29 -6.625 0.534 6.642 1.00 0.00 O ATOM 410 OD2 ASP A 29 -7.943 1.379 8.178 1.00 0.00 O ATOM 0 H ASP A 29 -6.764 5.026 5.635 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.202 2.814 6.408 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.613 3.581 7.050 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -8.119 2.766 5.583 1.00 0.00 H new ATOM 415 N PHE A 30 -5.097 1.210 4.480 1.00 0.00 N ATOM 416 CA PHE A 30 -5.011 0.230 3.410 1.00 0.00 C ATOM 417 C PHE A 30 -6.387 -0.090 2.823 1.00 0.00 C ATOM 418 O PHE A 30 -6.529 -0.262 1.610 1.00 0.00 O ATOM 419 CB PHE A 30 -4.349 -1.048 3.938 1.00 0.00 C ATOM 420 CG PHE A 30 -3.651 -1.835 2.852 1.00 0.00 C ATOM 421 CD1 PHE A 30 -4.389 -2.548 1.888 1.00 0.00 C ATOM 422 CD2 PHE A 30 -2.263 -1.698 2.704 1.00 0.00 C ATOM 423 CE1 PHE A 30 -3.747 -3.031 0.736 1.00 0.00 C ATOM 424 CE2 PHE A 30 -1.615 -2.224 1.578 1.00 0.00 C ATOM 425 CZ PHE A 30 -2.366 -2.844 0.573 1.00 0.00 C ATOM 0 H PHE A 30 -4.512 0.980 5.283 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.405 0.654 2.609 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.627 -0.786 4.712 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.105 -1.677 4.408 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.445 -2.723 2.034 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.690 -1.184 3.462 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.316 -3.546 -0.024 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.541 -2.151 1.486 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.881 -3.180 -0.332 1.00 0.00 H new ATOM 435 N LYS A 31 -7.420 -0.165 3.671 1.00 0.00 N ATOM 436 CA LYS A 31 -8.736 -0.480 3.138 1.00 0.00 C ATOM 437 C LYS A 31 -9.245 0.664 2.255 1.00 0.00 C ATOM 438 O LYS A 31 -9.826 0.427 1.199 1.00 0.00 O ATOM 439 CB LYS A 31 -9.697 -0.894 4.249 1.00 0.00 C ATOM 440 CG LYS A 31 -10.081 0.321 5.079 1.00 0.00 C ATOM 441 CD LYS A 31 -10.885 -0.089 6.305 1.00 0.00 C ATOM 442 CE LYS A 31 -11.243 1.139 7.161 1.00 0.00 C ATOM 443 NZ LYS A 31 -12.031 2.156 6.429 1.00 0.00 N ATOM 0 H LYS A 31 -7.371 -0.019 4.679 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.664 -1.351 2.486 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -10.590 -1.349 3.819 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.230 -1.647 4.884 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -9.182 0.852 5.390 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.665 1.012 4.471 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.797 -0.599 5.993 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.311 -0.798 6.901 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.808 0.812 8.034 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -10.325 1.597 7.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.532 3.068 6.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.150 1.857 5.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -12.965 2.258 6.874 1.00 0.00 H new ATOM 457 N ASP A 32 -8.986 1.895 2.697 1.00 0.00 N ATOM 458 CA ASP A 32 -9.491 3.130 2.123 1.00 0.00 C ATOM 459 C ASP A 32 -8.638 3.560 0.929 1.00 0.00 C ATOM 460 O ASP A 32 -9.045 4.450 0.185 1.00 0.00 O ATOM 461 CB ASP A 32 -9.535 4.215 3.217 1.00 0.00 C ATOM 462 CG ASP A 32 -10.528 3.880 4.325 1.00 0.00 C ATOM 463 OD1 ASP A 32 -11.545 3.204 4.060 1.00 0.00 O ATOM 464 OD2 ASP A 32 -10.255 4.166 5.508 1.00 0.00 O ATOM 0 H ASP A 32 -8.387 2.060 3.506 1.00 0.00 H new ATOM 0 HA ASP A 32 -10.503 2.974 1.749 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -8.541 4.334 3.647 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -9.805 5.171 2.767 1.00 0.00 H new ATOM 469 N ILE A 33 -7.468 2.941 0.712 1.00 0.00 N ATOM 470 CA ILE A 33 -6.691 3.161 -0.482 1.00 0.00 C ATOM 471 C ILE A 33 -7.583 2.887 -1.699 1.00 0.00 C ATOM 472 O ILE A 33 -8.230 1.837 -1.728 1.00 0.00 O ATOM 473 CB ILE A 33 -5.513 2.200 -0.452 1.00 0.00 C ATOM 474 CG1 ILE A 33 -4.576 2.539 0.698 1.00 0.00 C ATOM 475 CG2 ILE A 33 -4.704 2.175 -1.728 1.00 0.00 C ATOM 476 CD1 ILE A 33 -3.269 1.750 0.657 1.00 0.00 C ATOM 0 H ILE A 33 -7.049 2.280 1.366 1.00 0.00 H new ATOM 0 HA ILE A 33 -6.323 4.185 -0.540 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.956 1.213 -0.324 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.351 3.605 0.673 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -5.083 2.342 1.642 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.883 1.465 -1.625 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.343 1.873 -2.558 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.302 3.169 -1.923 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.644 2.037 1.503 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.486 0.683 0.711 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.743 1.966 -0.273 1.00 0.00 H new ATOM 488 N PRO A 34 -7.585 3.773 -2.703 1.00 0.00 N ATOM 489 CA PRO A 34 -8.321 3.588 -3.943 1.00 0.00 C ATOM 490 C PRO A 34 -7.942 2.246 -4.563 1.00 0.00 C ATOM 491 O PRO A 34 -6.763 1.913 -4.626 1.00 0.00 O ATOM 492 CB PRO A 34 -7.896 4.735 -4.863 1.00 0.00 C ATOM 493 CG PRO A 34 -7.176 5.738 -3.964 1.00 0.00 C ATOM 494 CD PRO A 34 -6.687 4.903 -2.784 1.00 0.00 C ATOM 0 HA PRO A 34 -9.399 3.591 -3.782 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -7.239 4.378 -5.657 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -8.760 5.191 -5.346 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -6.346 6.215 -4.485 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.847 6.533 -3.638 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.659 4.575 -2.936 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -6.703 5.483 -1.861 1.00 0.00 H new ATOM 502 N ASP A 35 -8.905 1.456 -5.026 1.00 0.00 N ATOM 503 CA ASP A 35 -8.602 0.127 -5.532 1.00 0.00 C ATOM 504 C ASP A 35 -7.955 0.183 -6.924 1.00 0.00 C ATOM 505 O ASP A 35 -7.389 -0.804 -7.390 1.00 0.00 O ATOM 506 CB ASP A 35 -9.843 -0.768 -5.411 1.00 0.00 C ATOM 507 CG ASP A 35 -9.651 -1.866 -4.364 1.00 0.00 C ATOM 508 OD1 ASP A 35 -9.235 -1.532 -3.226 1.00 0.00 O ATOM 509 OD2 ASP A 35 -9.926 -3.032 -4.713 1.00 0.00 O ATOM 0 H ASP A 35 -9.892 1.712 -5.060 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.837 -0.345 -4.916 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.706 -0.158 -5.144 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -10.060 -1.222 -6.378 1.00 0.00 H new ATOM 514 N ASP A 36 -7.977 1.362 -7.552 1.00 0.00 N ATOM 515 CA ASP A 36 -7.214 1.726 -8.735 1.00 0.00 C ATOM 516 C ASP A 36 -5.753 2.051 -8.404 1.00 0.00 C ATOM 517 O ASP A 36 -4.939 2.179 -9.318 1.00 0.00 O ATOM 518 CB ASP A 36 -7.897 2.928 -9.408 1.00 0.00 C ATOM 519 CG ASP A 36 -8.101 4.078 -8.430 1.00 0.00 C ATOM 520 OD1 ASP A 36 -8.895 3.854 -7.488 1.00 0.00 O ATOM 521 OD2 ASP A 36 -7.451 5.127 -8.613 1.00 0.00 O ATOM 0 H ASP A 36 -8.564 2.129 -7.224 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.196 0.873 -9.414 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -7.291 3.268 -10.248 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -8.861 2.619 -9.814 1.00 0.00 H new ATOM 526 N TRP A 37 -5.388 2.174 -7.122 1.00 0.00 N ATOM 527 CA TRP A 37 -3.997 2.340 -6.741 1.00 0.00 C ATOM 528 C TRP A 37 -3.213 1.065 -7.057 1.00 0.00 C ATOM 529 O TRP A 37 -3.777 -0.025 -7.160 1.00 0.00 O ATOM 530 CB TRP A 37 -3.915 2.673 -5.253 1.00 0.00 C ATOM 531 CG TRP A 37 -2.552 2.759 -4.650 1.00 0.00 C ATOM 532 CD1 TRP A 37 -1.696 3.802 -4.717 1.00 0.00 C ATOM 533 CD2 TRP A 37 -1.872 1.730 -3.877 1.00 0.00 C ATOM 534 NE1 TRP A 37 -0.573 3.523 -3.962 1.00 0.00 N ATOM 535 CE2 TRP A 37 -0.633 2.256 -3.414 1.00 0.00 C ATOM 536 CE3 TRP A 37 -2.194 0.403 -3.522 1.00 0.00 C ATOM 537 CZ2 TRP A 37 0.228 1.516 -2.591 1.00 0.00 C ATOM 538 CZ3 TRP A 37 -1.316 -0.361 -2.729 1.00 0.00 C ATOM 539 CH2 TRP A 37 -0.115 0.197 -2.254 1.00 0.00 C ATOM 0 H TRP A 37 -6.042 2.161 -6.339 1.00 0.00 H new ATOM 0 HA TRP A 37 -3.557 3.160 -7.309 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -4.417 3.627 -5.092 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -4.480 1.919 -4.706 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -1.863 4.712 -5.274 1.00 0.00 H new ATOM 0 HE1 TRP A 37 0.203 4.171 -3.826 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -3.123 -0.031 -3.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.143 1.955 -2.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.566 -1.383 -2.484 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.543 -0.389 -1.630 1.00 0.00 H new ATOM 550 N VAL A 38 -1.897 1.215 -7.189 1.00 0.00 N ATOM 551 CA VAL A 38 -0.976 0.153 -7.555 1.00 0.00 C ATOM 552 C VAL A 38 0.261 0.245 -6.658 1.00 0.00 C ATOM 553 O VAL A 38 0.547 1.321 -6.132 1.00 0.00 O ATOM 554 CB VAL A 38 -0.679 0.284 -9.061 1.00 0.00 C ATOM 555 CG1 VAL A 38 0.114 1.553 -9.404 1.00 0.00 C ATOM 556 CG2 VAL A 38 0.046 -0.946 -9.604 1.00 0.00 C ATOM 0 H VAL A 38 -1.432 2.110 -7.038 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.392 -0.842 -7.397 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.652 0.362 -9.547 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.293 1.591 -10.478 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.456 2.431 -9.100 1.00 0.00 H new ATOM 0 HG13 VAL A 38 1.068 1.539 -8.877 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.237 -0.815 -10.669 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.992 -1.072 -9.078 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.574 -1.830 -9.453 1.00 0.00 H new ATOM 566 N CYS A 39 0.974 -0.871 -6.459 1.00 0.00 N ATOM 567 CA CYS A 39 2.195 -0.889 -5.660 1.00 0.00 C ATOM 568 C CYS A 39 3.184 0.131 -6.238 1.00 0.00 C ATOM 569 O CYS A 39 3.336 0.195 -7.460 1.00 0.00 O ATOM 570 CB CYS A 39 2.775 -2.280 -5.678 1.00 0.00 C ATOM 571 SG CYS A 39 4.339 -2.411 -4.761 1.00 0.00 S ATOM 0 H CYS A 39 0.719 -1.779 -6.847 1.00 0.00 H new ATOM 0 HA CYS A 39 1.982 -0.618 -4.626 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.051 -2.975 -5.252 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.940 -2.585 -6.711 1.00 0.00 H new ATOM 576 N PRO A 40 3.854 0.936 -5.395 1.00 0.00 N ATOM 577 CA PRO A 40 4.726 2.007 -5.847 1.00 0.00 C ATOM 578 C PRO A 40 5.866 1.519 -6.742 1.00 0.00 C ATOM 579 O PRO A 40 6.337 2.282 -7.584 1.00 0.00 O ATOM 580 CB PRO A 40 5.248 2.687 -4.577 1.00 0.00 C ATOM 581 CG PRO A 40 5.049 1.651 -3.480 1.00 0.00 C ATOM 582 CD PRO A 40 3.799 0.913 -3.941 1.00 0.00 C ATOM 0 HA PRO A 40 4.173 2.703 -6.478 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.298 2.962 -4.677 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.697 3.603 -4.362 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.906 0.982 -3.394 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.908 2.116 -2.504 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.784 -0.110 -3.564 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.896 1.401 -3.574 1.00 0.00 H new ATOM 590 N LEU A 41 6.332 0.275 -6.570 1.00 0.00 N ATOM 591 CA LEU A 41 7.413 -0.252 -7.392 1.00 0.00 C ATOM 592 C LEU A 41 7.298 -1.773 -7.545 1.00 0.00 C ATOM 593 O LEU A 41 8.283 -2.488 -7.369 1.00 0.00 O ATOM 594 CB LEU A 41 8.769 0.230 -6.825 1.00 0.00 C ATOM 595 CG LEU A 41 9.996 0.043 -7.745 1.00 0.00 C ATOM 596 CD1 LEU A 41 9.889 0.832 -9.060 1.00 0.00 C ATOM 597 CD2 LEU A 41 11.266 0.513 -7.022 1.00 0.00 C ATOM 0 H LEU A 41 5.975 -0.377 -5.871 1.00 0.00 H new ATOM 0 HA LEU A 41 7.340 0.138 -8.407 1.00 0.00 H new ATOM 0 HB2 LEU A 41 8.682 1.289 -6.581 1.00 0.00 H new ATOM 0 HB3 LEU A 41 8.957 -0.298 -5.890 1.00 0.00 H new ATOM 0 HG LEU A 41 10.037 -1.020 -7.984 1.00 0.00 H new ATOM 0 HD11 LEU A 41 10.781 0.659 -9.662 1.00 0.00 H new ATOM 0 HD12 LEU A 41 9.009 0.502 -9.612 1.00 0.00 H new ATOM 0 HD13 LEU A 41 9.801 1.896 -8.840 1.00 0.00 H new ATOM 0 HD21 LEU A 41 12.128 0.379 -7.676 1.00 0.00 H new ATOM 0 HD22 LEU A 41 11.168 1.567 -6.763 1.00 0.00 H new ATOM 0 HD23 LEU A 41 11.405 -0.073 -6.113 1.00 0.00 H new ATOM 609 N CYS A 42 6.120 -2.271 -7.949 1.00 0.00 N ATOM 610 CA CYS A 42 6.014 -3.607 -8.539 1.00 0.00 C ATOM 611 C CYS A 42 4.975 -3.617 -9.664 1.00 0.00 C ATOM 612 O CYS A 42 5.333 -3.781 -10.830 1.00 0.00 O ATOM 613 CB CYS A 42 5.899 -4.706 -7.497 1.00 0.00 C ATOM 614 SG CYS A 42 4.240 -5.097 -6.862 1.00 0.00 S ATOM 0 H CYS A 42 5.234 -1.770 -7.877 1.00 0.00 H new ATOM 0 HA CYS A 42 6.955 -3.859 -9.028 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.319 -5.617 -7.923 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.527 -4.432 -6.649 1.00 0.00 H new ATOM 619 N GLY A 43 3.705 -3.381 -9.334 1.00 0.00 N ATOM 620 CA GLY A 43 2.598 -3.366 -10.270 1.00 0.00 C ATOM 621 C GLY A 43 1.368 -3.973 -9.600 1.00 0.00 C ATOM 622 O GLY A 43 1.076 -3.675 -8.441 1.00 0.00 O ATOM 0 H GLY A 43 3.417 -3.190 -8.374 1.00 0.00 H new ATOM 0 HA2 GLY A 43 2.388 -2.345 -10.587 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.855 -3.931 -11.166 1.00 0.00 H new ATOM 626 N VAL A 44 0.660 -4.827 -10.345 1.00 0.00 N ATOM 627 CA VAL A 44 -0.471 -5.627 -9.893 1.00 0.00 C ATOM 628 C VAL A 44 -1.643 -4.762 -9.415 1.00 0.00 C ATOM 629 O VAL A 44 -2.576 -4.536 -10.183 1.00 0.00 O ATOM 630 CB VAL A 44 -0.023 -6.705 -8.884 1.00 0.00 C ATOM 631 CG1 VAL A 44 -1.196 -7.616 -8.496 1.00 0.00 C ATOM 632 CG2 VAL A 44 1.084 -7.578 -9.493 1.00 0.00 C ATOM 0 H VAL A 44 0.875 -4.984 -11.330 1.00 0.00 H new ATOM 0 HA VAL A 44 -0.866 -6.170 -10.751 1.00 0.00 H new ATOM 0 HB VAL A 44 0.348 -6.190 -7.998 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -0.853 -8.367 -7.784 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.986 -7.018 -8.041 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -1.583 -8.111 -9.387 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.390 -8.334 -8.770 1.00 0.00 H new ATOM 0 HG22 VAL A 44 0.709 -8.067 -10.392 1.00 0.00 H new ATOM 0 HG23 VAL A 44 1.940 -6.954 -9.750 1.00 0.00 H new ATOM 642 N GLY A 45 -1.627 -4.301 -8.163 1.00 0.00 N ATOM 643 CA GLY A 45 -2.772 -3.655 -7.541 1.00 0.00 C ATOM 644 C GLY A 45 -2.700 -3.838 -6.028 1.00 0.00 C ATOM 645 O GLY A 45 -1.619 -3.750 -5.450 1.00 0.00 O ATOM 0 H GLY A 45 -0.812 -4.368 -7.553 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.784 -2.594 -7.789 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.698 -4.083 -7.926 1.00 0.00 H new ATOM 649 N LYS A 46 -3.849 -4.107 -5.400 1.00 0.00 N ATOM 650 CA LYS A 46 -3.971 -4.420 -3.985 1.00 0.00 C ATOM 651 C LYS A 46 -4.438 -5.873 -3.844 1.00 0.00 C ATOM 652 O LYS A 46 -5.642 -6.126 -3.841 1.00 0.00 O ATOM 653 CB LYS A 46 -5.018 -3.496 -3.351 1.00 0.00 C ATOM 654 CG LYS A 46 -4.721 -2.005 -3.412 1.00 0.00 C ATOM 655 CD LYS A 46 -5.974 -1.222 -2.996 1.00 0.00 C ATOM 656 CE LYS A 46 -6.321 -1.319 -1.505 1.00 0.00 C ATOM 657 NZ LYS A 46 -7.671 -0.761 -1.240 1.00 0.00 N ATOM 0 H LYS A 46 -4.746 -4.111 -5.885 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.011 -4.282 -3.488 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -5.975 -3.675 -3.841 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -5.137 -3.779 -2.305 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -3.889 -1.761 -2.751 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.420 -1.723 -4.421 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.834 -0.173 -3.256 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.822 -1.583 -3.577 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.284 -2.360 -1.186 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.578 -0.779 -0.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.920 -0.913 -0.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.672 0.259 -1.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.369 -1.237 -1.847 1.00 0.00 H new ATOM 671 N ASP A 47 -3.521 -6.827 -3.692 1.00 0.00 N ATOM 672 CA ASP A 47 -3.819 -8.207 -3.360 1.00 0.00 C ATOM 673 C ASP A 47 -2.697 -8.721 -2.457 1.00 0.00 C ATOM 674 O ASP A 47 -1.719 -8.019 -2.210 1.00 0.00 O ATOM 675 CB ASP A 47 -4.028 -9.059 -4.622 1.00 0.00 C ATOM 676 CG ASP A 47 -2.813 -9.168 -5.537 1.00 0.00 C ATOM 677 OD1 ASP A 47 -1.802 -8.492 -5.254 1.00 0.00 O ATOM 678 OD2 ASP A 47 -2.934 -9.919 -6.528 1.00 0.00 O ATOM 0 H ASP A 47 -2.523 -6.649 -3.801 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.763 -8.279 -2.820 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.326 -10.063 -4.319 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.856 -8.639 -5.192 1.00 0.00 H new ATOM 683 N GLN A 48 -2.927 -9.906 -1.888 1.00 0.00 N ATOM 684 CA GLN A 48 -2.065 -10.616 -0.942 1.00 0.00 C ATOM 685 C GLN A 48 -1.348 -9.682 0.048 1.00 0.00 C ATOM 686 O GLN A 48 -0.159 -9.837 0.315 1.00 0.00 O ATOM 687 CB GLN A 48 -1.122 -11.557 -1.718 1.00 0.00 C ATOM 688 CG GLN A 48 -1.746 -12.932 -2.014 1.00 0.00 C ATOM 689 CD GLN A 48 -3.069 -12.874 -2.774 1.00 0.00 C ATOM 690 OE1 GLN A 48 -3.101 -12.999 -3.991 1.00 0.00 O ATOM 691 NE2 GLN A 48 -4.187 -12.728 -2.063 1.00 0.00 N ATOM 0 H GLN A 48 -3.778 -10.430 -2.090 1.00 0.00 H new ATOM 0 HA GLN A 48 -2.690 -11.232 -0.295 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -0.840 -11.083 -2.658 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -0.206 -11.697 -1.144 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.035 -13.523 -2.591 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -1.905 -13.456 -1.071 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.137 -12.625 -1.049 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -5.092 -12.719 -2.533 1.00 0.00 H new ATOM 700 N PHE A 49 -2.096 -8.747 0.644 1.00 0.00 N ATOM 701 CA PHE A 49 -1.568 -7.795 1.609 1.00 0.00 C ATOM 702 C PHE A 49 -1.794 -8.313 3.038 1.00 0.00 C ATOM 703 O PHE A 49 -2.931 -8.432 3.490 1.00 0.00 O ATOM 704 CB PHE A 49 -2.135 -6.386 1.344 1.00 0.00 C ATOM 705 CG PHE A 49 -3.638 -6.306 1.135 1.00 0.00 C ATOM 706 CD1 PHE A 49 -4.507 -6.105 2.224 1.00 0.00 C ATOM 707 CD2 PHE A 49 -4.167 -6.379 -0.165 1.00 0.00 C ATOM 708 CE1 PHE A 49 -5.892 -5.993 2.016 1.00 0.00 C ATOM 709 CE2 PHE A 49 -5.555 -6.293 -0.373 1.00 0.00 C ATOM 710 CZ PHE A 49 -6.418 -6.093 0.718 1.00 0.00 C ATOM 0 H PHE A 49 -3.094 -8.634 0.464 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.488 -7.700 1.493 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -1.869 -5.744 2.184 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.642 -5.977 0.462 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.107 -6.037 3.225 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -3.504 -6.502 -1.009 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -6.552 -5.830 2.855 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -5.958 -6.381 -1.371 1.00 0.00 H new ATOM 0 HZ PHE A 49 -7.483 -6.016 0.558 1.00 0.00 H new ATOM 720 N GLU A 50 -0.706 -8.628 3.747 1.00 0.00 N ATOM 721 CA GLU A 50 -0.697 -9.141 5.118 1.00 0.00 C ATOM 722 C GLU A 50 -0.423 -7.981 6.074 1.00 0.00 C ATOM 723 O GLU A 50 0.279 -7.061 5.678 1.00 0.00 O ATOM 724 CB GLU A 50 0.428 -10.174 5.225 1.00 0.00 C ATOM 725 CG GLU A 50 0.118 -11.437 4.411 1.00 0.00 C ATOM 726 CD GLU A 50 1.367 -12.287 4.234 1.00 0.00 C ATOM 727 OE1 GLU A 50 1.666 -13.061 5.167 1.00 0.00 O ATOM 728 OE2 GLU A 50 2.011 -12.124 3.174 1.00 0.00 O ATOM 0 H GLU A 50 0.234 -8.528 3.363 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.653 -9.599 5.372 1.00 0.00 H new ATOM 0 HB2 GLU A 50 1.361 -9.734 4.873 1.00 0.00 H new ATOM 0 HB3 GLU A 50 0.577 -10.443 6.271 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -0.655 -12.019 4.914 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.278 -11.158 3.435 1.00 0.00 H new ATOM 735 N GLU A 51 -0.934 -7.991 7.311 1.00 0.00 N ATOM 736 CA GLU A 51 -0.736 -6.905 8.250 1.00 0.00 C ATOM 737 C GLU A 51 0.652 -7.015 8.896 1.00 0.00 C ATOM 738 O GLU A 51 1.114 -8.116 9.188 1.00 0.00 O ATOM 739 CB GLU A 51 -1.876 -6.963 9.276 1.00 0.00 C ATOM 740 CG GLU A 51 -1.688 -5.900 10.358 1.00 0.00 C ATOM 741 CD GLU A 51 -2.970 -5.548 11.103 1.00 0.00 C ATOM 742 OE1 GLU A 51 -3.951 -5.209 10.404 1.00 0.00 O ATOM 743 OE2 GLU A 51 -2.943 -5.580 12.354 1.00 0.00 O ATOM 0 H GLU A 51 -1.496 -8.758 7.680 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.764 -5.936 7.752 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -2.831 -6.812 8.774 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -1.909 -7.952 9.733 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -0.947 -6.252 11.075 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.285 -4.997 9.901 1.00 0.00 H new ATOM 750 N VAL A 52 1.309 -5.874 9.118 1.00 0.00 N ATOM 751 CA VAL A 52 2.585 -5.736 9.779 1.00 0.00 C ATOM 752 C VAL A 52 2.318 -5.156 11.174 1.00 0.00 C ATOM 753 O VAL A 52 1.947 -3.990 11.309 1.00 0.00 O ATOM 754 CB VAL A 52 3.454 -4.819 8.901 1.00 0.00 C ATOM 755 CG1 VAL A 52 4.672 -4.294 9.655 1.00 0.00 C ATOM 756 CG2 VAL A 52 3.915 -5.538 7.639 1.00 0.00 C ATOM 0 H VAL A 52 0.932 -4.975 8.819 1.00 0.00 H new ATOM 0 HA VAL A 52 3.115 -6.680 9.907 1.00 0.00 H new ATOM 0 HB VAL A 52 2.827 -3.972 8.624 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.257 -3.651 8.998 1.00 0.00 H new ATOM 0 HG12 VAL A 52 4.344 -3.723 10.523 1.00 0.00 H new ATOM 0 HG13 VAL A 52 5.286 -5.133 9.983 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.527 -4.864 7.039 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.502 -6.414 7.913 1.00 0.00 H new ATOM 0 HG23 VAL A 52 3.046 -5.851 7.060 1.00 0.00 H new ATOM 766 N GLU A 53 2.506 -5.978 12.209 1.00 0.00 N ATOM 767 CA GLU A 53 2.301 -5.649 13.608 1.00 0.00 C ATOM 768 C GLU A 53 3.380 -4.714 14.172 1.00 0.00 C ATOM 769 O GLU A 53 4.158 -5.063 15.058 1.00 0.00 O ATOM 770 CB GLU A 53 2.164 -6.954 14.394 1.00 0.00 C ATOM 771 CG GLU A 53 3.376 -7.897 14.310 1.00 0.00 C ATOM 772 CD GLU A 53 3.120 -9.213 15.035 1.00 0.00 C ATOM 773 OE1 GLU A 53 2.371 -9.182 16.036 1.00 0.00 O ATOM 774 OE2 GLU A 53 3.675 -10.231 14.569 1.00 0.00 O ATOM 0 H GLU A 53 2.822 -6.939 12.079 1.00 0.00 H new ATOM 0 HA GLU A 53 1.380 -5.075 13.709 1.00 0.00 H new ATOM 0 HB2 GLU A 53 1.984 -6.712 15.441 1.00 0.00 H new ATOM 0 HB3 GLU A 53 1.284 -7.486 14.034 1.00 0.00 H new ATOM 0 HG2 GLU A 53 3.609 -8.097 13.264 1.00 0.00 H new ATOM 0 HG3 GLU A 53 4.248 -7.407 14.743 1.00 0.00 H new ATOM 781 N GLU A 54 3.388 -3.493 13.659 1.00 0.00 N ATOM 782 CA GLU A 54 4.001 -2.373 14.356 1.00 0.00 C ATOM 783 C GLU A 54 3.294 -2.132 15.702 1.00 0.00 C ATOM 784 O GLU A 54 2.099 -2.503 15.814 1.00 0.00 O ATOM 785 CB GLU A 54 4.002 -1.118 13.474 1.00 0.00 C ATOM 786 CG GLU A 54 2.602 -0.719 12.983 1.00 0.00 C ATOM 787 CD GLU A 54 2.599 0.624 12.274 1.00 0.00 C ATOM 788 OE1 GLU A 54 3.697 1.202 12.115 1.00 0.00 O ATOM 789 OE2 GLU A 54 1.499 1.005 11.820 1.00 0.00 O ATOM 790 OXT GLU A 54 3.965 -1.574 16.598 1.00 0.00 O ATOM 0 H GLU A 54 2.975 -3.252 12.758 1.00 0.00 H new ATOM 0 HA GLU A 54 5.042 -2.615 14.569 1.00 0.00 H new ATOM 0 HB2 GLU A 54 4.433 -0.289 14.035 1.00 0.00 H new ATOM 0 HB3 GLU A 54 4.647 -1.289 12.612 1.00 0.00 H new ATOM 0 HG2 GLU A 54 2.225 -1.485 12.306 1.00 0.00 H new ATOM 0 HG3 GLU A 54 1.919 -0.680 13.832 1.00 0.00 H new TER 797 GLU A 54 HETATM 798 FE FE A 55 4.618 -4.682 -4.727 1.00 0.00 FE