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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 164:sc= -0.552 (180deg=-1.11!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 150:sc= 1.13 (180deg=0.563) USER MOD Single : A 4 TYR OH : rot -47:sc= 1.26 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 93:sc= 1.1 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -11:sc= 1.05 USER MOD Single : A 14 ASN : amide:sc= -1.05 K(o=-1,f=-7.3!) USER MOD Single : A 22 ASN : amide:sc= -0.218 K(o=-0.22,f=-1.2) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 77:sc= 1.23 USER MOD Single : A 31 LYS NZ :NH3+ -153:sc= -0.0119 (180deg=-0.905!) USER MOD Single : A 46 LYS NZ :NH3+ -158:sc= 2.34 (180deg=1.05) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.591 0.628 9.282 1.00 0.00 N ATOM 2 CA MET A 1 -4.547 1.062 10.220 1.00 0.00 C ATOM 3 C MET A 1 -3.539 -0.071 10.230 1.00 0.00 C ATOM 4 O MET A 1 -3.849 -1.125 9.681 1.00 0.00 O ATOM 5 CB MET A 1 -3.906 2.404 9.822 1.00 0.00 C ATOM 6 CG MET A 1 -4.572 3.628 10.450 1.00 0.00 C ATOM 7 SD MET A 1 -3.864 5.198 9.874 1.00 0.00 S ATOM 8 CE MET A 1 -4.329 6.310 11.218 1.00 0.00 C ATOM 0 H1 MET A 1 -6.442 1.210 9.416 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.248 0.737 8.306 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.823 -0.370 9.458 1.00 0.00 H new ATOM 0 HA MET A 1 -4.959 1.252 11.211 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.854 2.390 10.108 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.940 2.502 8.737 1.00 0.00 H new ATOM 0 HG2 MET A 1 -5.638 3.611 10.222 1.00 0.00 H new ATOM 0 HG3 MET A 1 -4.477 3.570 11.534 1.00 0.00 H new ATOM 0 HE1 MET A 1 -3.961 7.313 11.004 1.00 0.00 H new ATOM 0 HE2 MET A 1 -5.415 6.334 11.312 1.00 0.00 H new ATOM 0 HE3 MET A 1 -3.892 5.955 12.151 1.00 0.00 H new ATOM 20 N LYS A 2 -2.391 0.145 10.864 1.00 0.00 N ATOM 21 CA LYS A 2 -1.226 -0.717 10.846 1.00 0.00 C ATOM 22 C LYS A 2 -0.625 -0.874 9.453 1.00 0.00 C ATOM 23 O LYS A 2 -1.246 -0.568 8.437 1.00 0.00 O ATOM 24 CB LYS A 2 -1.544 -2.080 11.433 1.00 0.00 C ATOM 25 CG LYS A 2 -2.333 -1.960 12.735 1.00 0.00 C ATOM 26 CD LYS A 2 -2.259 -3.345 13.361 1.00 0.00 C ATOM 27 CE LYS A 2 -3.330 -3.590 14.424 1.00 0.00 C ATOM 28 NZ LYS A 2 -3.170 -2.695 15.587 1.00 0.00 N ATOM 0 H LYS A 2 -2.246 0.977 11.436 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.477 -0.226 11.468 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.117 -2.663 10.712 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.617 -2.623 11.617 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.901 -1.205 13.392 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.365 -1.665 12.547 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.358 -4.096 12.577 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.275 -3.480 13.810 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.317 -3.442 13.985 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.281 -4.627 14.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.916 -2.894 16.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.239 -2.854 16.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.242 -1.705 15.276 1.00 0.00 H new ATOM 42 N LYS A 3 0.622 -1.326 9.423 1.00 0.00 N ATOM 43 CA LYS A 3 1.374 -1.464 8.200 1.00 0.00 C ATOM 44 C LYS A 3 0.955 -2.753 7.515 1.00 0.00 C ATOM 45 O LYS A 3 0.308 -3.603 8.124 1.00 0.00 O ATOM 46 CB LYS A 3 2.865 -1.410 8.532 1.00 0.00 C ATOM 47 CG LYS A 3 3.167 -0.093 9.253 1.00 0.00 C ATOM 48 CD LYS A 3 4.614 -0.052 9.752 1.00 0.00 C ATOM 49 CE LYS A 3 4.778 1.073 10.785 1.00 0.00 C ATOM 50 NZ LYS A 3 5.972 0.879 11.624 1.00 0.00 N ATOM 0 H LYS A 3 1.137 -1.607 10.258 1.00 0.00 H new ATOM 0 HA LYS A 3 1.172 -0.650 7.504 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.142 -2.256 9.161 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.457 -1.484 7.620 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.989 0.743 8.577 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.486 0.028 10.095 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.881 -1.010 10.199 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.292 0.110 8.914 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.848 2.031 10.270 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.892 1.116 11.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.342 1.805 11.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.719 0.321 12.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.700 0.374 11.080 1.00 0.00 H new ATOM 64 N TYR A 4 1.324 -2.891 6.246 1.00 0.00 N ATOM 65 CA TYR A 4 0.985 -4.063 5.451 1.00 0.00 C ATOM 66 C TYR A 4 2.105 -4.408 4.482 1.00 0.00 C ATOM 67 O TYR A 4 2.622 -3.512 3.818 1.00 0.00 O ATOM 68 CB TYR A 4 -0.299 -3.818 4.649 1.00 0.00 C ATOM 69 CG TYR A 4 -1.584 -4.070 5.411 1.00 0.00 C ATOM 70 CD1 TYR A 4 -2.063 -3.146 6.354 1.00 0.00 C ATOM 71 CD2 TYR A 4 -2.249 -5.295 5.240 1.00 0.00 C ATOM 72 CE1 TYR A 4 -3.086 -3.520 7.240 1.00 0.00 C ATOM 73 CE2 TYR A 4 -3.345 -5.625 6.055 1.00 0.00 C ATOM 74 CZ TYR A 4 -3.708 -4.773 7.110 1.00 0.00 C ATOM 75 OH TYR A 4 -4.686 -5.154 7.977 1.00 0.00 O ATOM 0 H TYR A 4 1.867 -2.192 5.740 1.00 0.00 H new ATOM 0 HA TYR A 4 0.836 -4.893 6.142 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.299 -2.787 4.297 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.286 -4.457 3.766 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.646 -2.151 6.398 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -1.917 -5.986 4.479 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -3.395 -2.843 8.023 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.905 -6.530 5.871 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.400 -4.967 8.895 1.00 0.00 H new ATOM 85 N THR A 5 2.448 -5.695 4.362 1.00 0.00 N ATOM 86 CA THR A 5 3.402 -6.148 3.351 1.00 0.00 C ATOM 87 C THR A 5 2.696 -6.573 2.054 1.00 0.00 C ATOM 88 O THR A 5 1.693 -7.288 2.098 1.00 0.00 O ATOM 89 CB THR A 5 4.337 -7.220 3.924 1.00 0.00 C ATOM 90 OG1 THR A 5 5.413 -7.402 3.027 1.00 0.00 O ATOM 91 CG2 THR A 5 3.644 -8.555 4.212 1.00 0.00 C ATOM 0 H THR A 5 2.078 -6.439 4.953 1.00 0.00 H new ATOM 0 HA THR A 5 4.037 -5.307 3.072 1.00 0.00 H new ATOM 0 HB THR A 5 4.691 -6.864 4.892 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.022 -8.084 3.380 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.369 -9.262 4.615 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.845 -8.401 4.938 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.223 -8.953 3.289 1.00 0.00 H new ATOM 99 N CYS A 6 3.239 -6.153 0.902 1.00 0.00 N ATOM 100 CA CYS A 6 2.781 -6.459 -0.460 1.00 0.00 C ATOM 101 C CYS A 6 3.225 -7.886 -0.841 1.00 0.00 C ATOM 102 O CYS A 6 3.762 -8.147 -1.912 1.00 0.00 O ATOM 103 CB CYS A 6 3.305 -5.351 -1.366 1.00 0.00 C ATOM 104 SG CYS A 6 2.904 -5.484 -3.143 1.00 0.00 S ATOM 0 H CYS A 6 4.063 -5.552 0.897 1.00 0.00 H new ATOM 0 HA CYS A 6 1.696 -6.470 -0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.917 -4.400 -1.000 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.390 -5.313 -1.264 1.00 0.00 H new ATOM 109 N THR A 7 2.999 -8.853 0.052 1.00 0.00 N ATOM 110 CA THR A 7 3.340 -10.254 -0.172 1.00 0.00 C ATOM 111 C THR A 7 4.741 -10.413 -0.812 1.00 0.00 C ATOM 112 O THR A 7 5.725 -9.907 -0.268 1.00 0.00 O ATOM 113 CB THR A 7 2.165 -10.920 -0.915 1.00 0.00 C ATOM 114 OG1 THR A 7 0.965 -10.556 -0.267 1.00 0.00 O ATOM 115 CG2 THR A 7 2.222 -12.451 -0.896 1.00 0.00 C ATOM 0 H THR A 7 2.569 -8.680 0.960 1.00 0.00 H new ATOM 0 HA THR A 7 3.456 -10.793 0.768 1.00 0.00 H new ATOM 0 HB THR A 7 2.220 -10.584 -1.950 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.591 -9.758 -0.695 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.365 -12.854 -1.437 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.143 -12.787 -1.373 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.198 -12.803 0.135 1.00 0.00 H new ATOM 123 N VAL A 8 4.871 -11.089 -1.962 1.00 0.00 N ATOM 124 CA VAL A 8 6.157 -11.302 -2.621 1.00 0.00 C ATOM 125 C VAL A 8 6.503 -10.058 -3.451 1.00 0.00 C ATOM 126 O VAL A 8 6.487 -10.093 -4.678 1.00 0.00 O ATOM 127 CB VAL A 8 6.136 -12.612 -3.439 1.00 0.00 C ATOM 128 CG1 VAL A 8 7.500 -12.922 -4.076 1.00 0.00 C ATOM 129 CG2 VAL A 8 5.797 -13.813 -2.542 1.00 0.00 C ATOM 0 H VAL A 8 4.082 -11.503 -2.459 1.00 0.00 H new ATOM 0 HA VAL A 8 6.951 -11.430 -1.886 1.00 0.00 H new ATOM 0 HB VAL A 8 5.383 -12.463 -4.213 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.435 -13.852 -4.641 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.782 -12.110 -4.746 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.252 -13.024 -3.294 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.788 -14.724 -3.141 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.547 -13.903 -1.756 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.815 -13.665 -2.092 1.00 0.00 H new ATOM 139 N CYS A 9 6.826 -8.968 -2.755 1.00 0.00 N ATOM 140 CA CYS A 9 7.268 -7.705 -3.341 1.00 0.00 C ATOM 141 C CYS A 9 8.504 -7.244 -2.568 1.00 0.00 C ATOM 142 O CYS A 9 9.622 -7.327 -3.072 1.00 0.00 O ATOM 143 CB CYS A 9 6.117 -6.730 -3.291 1.00 0.00 C ATOM 144 SG CYS A 9 6.531 -5.067 -3.878 1.00 0.00 S ATOM 0 H CYS A 9 6.786 -8.940 -1.736 1.00 0.00 H new ATOM 0 HA CYS A 9 7.554 -7.797 -4.389 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.296 -7.122 -3.892 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.757 -6.662 -2.265 1.00 0.00 H new ATOM 149 N GLY A 10 8.310 -6.831 -1.311 1.00 0.00 N ATOM 150 CA GLY A 10 9.375 -6.354 -0.441 1.00 0.00 C ATOM 151 C GLY A 10 9.434 -4.829 -0.461 1.00 0.00 C ATOM 152 O GLY A 10 10.459 -4.251 -0.816 1.00 0.00 O ATOM 0 H GLY A 10 7.391 -6.821 -0.868 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.206 -6.705 0.577 1.00 0.00 H new ATOM 0 HA3 GLY A 10 10.331 -6.766 -0.766 1.00 0.00 H new ATOM 156 N TYR A 11 8.336 -4.186 -0.047 1.00 0.00 N ATOM 157 CA TYR A 11 8.212 -2.732 -0.002 1.00 0.00 C ATOM 158 C TYR A 11 7.651 -2.286 1.351 1.00 0.00 C ATOM 159 O TYR A 11 8.293 -1.518 2.060 1.00 0.00 O ATOM 160 CB TYR A 11 7.349 -2.252 -1.181 1.00 0.00 C ATOM 161 CG TYR A 11 7.675 -0.845 -1.642 1.00 0.00 C ATOM 162 CD1 TYR A 11 7.387 0.263 -0.824 1.00 0.00 C ATOM 163 CD2 TYR A 11 8.330 -0.651 -2.874 1.00 0.00 C ATOM 164 CE1 TYR A 11 7.784 1.552 -1.219 1.00 0.00 C ATOM 165 CE2 TYR A 11 8.717 0.639 -3.271 1.00 0.00 C ATOM 166 CZ TYR A 11 8.448 1.740 -2.442 1.00 0.00 C ATOM 167 OH TYR A 11 8.830 2.990 -2.827 1.00 0.00 O ATOM 0 H TYR A 11 7.498 -4.673 0.270 1.00 0.00 H new ATOM 0 HA TYR A 11 9.196 -2.274 -0.103 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.479 -2.938 -2.018 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.299 -2.296 -0.893 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.860 0.123 0.108 1.00 0.00 H new ATOM 0 HD2 TYR A 11 8.535 -1.496 -3.514 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.578 2.399 -0.581 1.00 0.00 H new ATOM 0 HE2 TYR A 11 9.222 0.785 -4.215 1.00 0.00 H new ATOM 0 HH TYR A 11 9.277 2.942 -3.698 1.00 0.00 H new ATOM 177 N ILE A 12 6.462 -2.798 1.693 1.00 0.00 N ATOM 178 CA ILE A 12 5.668 -2.472 2.877 1.00 0.00 C ATOM 179 C ILE A 12 4.985 -1.110 2.742 1.00 0.00 C ATOM 180 O ILE A 12 5.635 -0.074 2.627 1.00 0.00 O ATOM 181 CB ILE A 12 6.411 -2.678 4.221 1.00 0.00 C ATOM 182 CG1 ILE A 12 6.553 -4.194 4.449 1.00 0.00 C ATOM 183 CG2 ILE A 12 5.654 -2.019 5.395 1.00 0.00 C ATOM 184 CD1 ILE A 12 7.518 -4.571 5.576 1.00 0.00 C ATOM 0 H ILE A 12 6.002 -3.497 1.109 1.00 0.00 H new ATOM 0 HA ILE A 12 4.870 -3.213 2.919 1.00 0.00 H new ATOM 0 HB ILE A 12 7.391 -2.203 4.175 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.571 -4.610 4.673 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.893 -4.659 3.524 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.204 -2.184 6.321 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.562 -0.948 5.213 1.00 0.00 H new ATOM 0 HG23 ILE A 12 4.660 -2.459 5.480 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.560 -5.656 5.671 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.512 -4.188 5.347 1.00 0.00 H new ATOM 0 HD13 ILE A 12 7.169 -4.138 6.514 1.00 0.00 H new ATOM 196 N TYR A 13 3.651 -1.125 2.788 1.00 0.00 N ATOM 197 CA TYR A 13 2.825 0.062 2.886 1.00 0.00 C ATOM 198 C TYR A 13 2.770 0.483 4.355 1.00 0.00 C ATOM 199 O TYR A 13 2.497 -0.353 5.223 1.00 0.00 O ATOM 200 CB TYR A 13 1.421 -0.272 2.375 1.00 0.00 C ATOM 201 CG TYR A 13 0.447 0.886 2.471 1.00 0.00 C ATOM 202 CD1 TYR A 13 -0.242 1.135 3.670 1.00 0.00 C ATOM 203 CD2 TYR A 13 0.291 1.767 1.391 1.00 0.00 C ATOM 204 CE1 TYR A 13 -1.037 2.284 3.795 1.00 0.00 C ATOM 205 CE2 TYR A 13 -0.334 3.014 1.593 1.00 0.00 C ATOM 206 CZ TYR A 13 -0.998 3.281 2.806 1.00 0.00 C ATOM 207 OH TYR A 13 -1.775 4.401 2.931 1.00 0.00 O ATOM 0 H TYR A 13 3.110 -1.989 2.757 1.00 0.00 H new ATOM 0 HA TYR A 13 3.235 0.876 2.288 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.489 -0.593 1.336 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.028 -1.114 2.944 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.160 0.442 4.495 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.648 1.491 0.410 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.681 2.402 4.654 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.304 3.765 0.817 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.419 4.273 3.658 1.00 0.00 H new ATOM 217 N ASN A 14 2.987 1.775 4.624 1.00 0.00 N ATOM 218 CA ASN A 14 2.851 2.374 5.946 1.00 0.00 C ATOM 219 C ASN A 14 1.775 3.452 5.905 1.00 0.00 C ATOM 220 O ASN A 14 1.975 4.478 5.263 1.00 0.00 O ATOM 221 CB ASN A 14 4.189 2.976 6.395 1.00 0.00 C ATOM 222 CG ASN A 14 4.120 3.468 7.836 1.00 0.00 C ATOM 223 OD1 ASN A 14 3.110 3.328 8.516 1.00 0.00 O ATOM 224 ND2 ASN A 14 5.213 4.002 8.344 1.00 0.00 N ATOM 0 H ASN A 14 3.269 2.445 3.908 1.00 0.00 H new ATOM 0 HA ASN A 14 2.562 1.605 6.662 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.976 2.228 6.301 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.456 3.804 5.738 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.227 4.306 9.317 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.045 4.111 7.764 1.00 0.00 H new ATOM 231 N PRO A 15 0.631 3.269 6.579 1.00 0.00 N ATOM 232 CA PRO A 15 -0.456 4.218 6.478 1.00 0.00 C ATOM 233 C PRO A 15 -0.079 5.558 7.062 1.00 0.00 C ATOM 234 O PRO A 15 -0.452 6.577 6.497 1.00 0.00 O ATOM 235 CB PRO A 15 -1.643 3.619 7.224 1.00 0.00 C ATOM 236 CG PRO A 15 -1.009 2.587 8.150 1.00 0.00 C ATOM 237 CD PRO A 15 0.330 2.212 7.527 1.00 0.00 C ATOM 0 HA PRO A 15 -0.702 4.396 5.431 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.187 4.379 7.785 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.354 3.158 6.539 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.870 2.997 9.150 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.649 1.711 8.250 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.108 2.134 8.287 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.273 1.244 7.029 1.00 0.00 H new ATOM 245 N GLU A 16 0.668 5.571 8.165 1.00 0.00 N ATOM 246 CA GLU A 16 1.060 6.807 8.807 1.00 0.00 C ATOM 247 C GLU A 16 1.827 7.709 7.839 1.00 0.00 C ATOM 248 O GLU A 16 1.705 8.931 7.898 1.00 0.00 O ATOM 249 CB GLU A 16 1.870 6.471 10.054 1.00 0.00 C ATOM 250 CG GLU A 16 1.021 5.670 11.055 1.00 0.00 C ATOM 251 CD GLU A 16 1.582 5.758 12.467 1.00 0.00 C ATOM 252 OE1 GLU A 16 2.515 4.980 12.756 1.00 0.00 O ATOM 253 OE2 GLU A 16 1.060 6.601 13.229 1.00 0.00 O ATOM 0 H GLU A 16 1.011 4.730 8.628 1.00 0.00 H new ATOM 0 HA GLU A 16 0.176 7.370 9.107 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.753 5.895 9.776 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.223 7.390 10.523 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.002 6.045 11.046 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.980 4.626 10.744 1.00 0.00 H new ATOM 260 N ASP A 17 2.574 7.092 6.920 1.00 0.00 N ATOM 261 CA ASP A 17 3.324 7.792 5.884 1.00 0.00 C ATOM 262 C ASP A 17 2.458 7.970 4.631 1.00 0.00 C ATOM 263 O ASP A 17 2.628 8.930 3.881 1.00 0.00 O ATOM 264 CB ASP A 17 4.588 6.998 5.538 1.00 0.00 C ATOM 265 CG ASP A 17 5.673 7.031 6.606 1.00 0.00 C ATOM 266 OD1 ASP A 17 5.972 8.140 7.096 1.00 0.00 O ATOM 267 OD2 ASP A 17 6.206 5.936 6.898 1.00 0.00 O ATOM 0 H ASP A 17 2.674 6.078 6.877 1.00 0.00 H new ATOM 0 HA ASP A 17 3.608 8.777 6.255 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.310 5.960 5.354 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.001 7.387 4.607 1.00 0.00 H new ATOM 272 N GLY A 18 1.528 7.042 4.391 1.00 0.00 N ATOM 273 CA GLY A 18 0.803 6.943 3.145 1.00 0.00 C ATOM 274 C GLY A 18 1.744 6.612 1.989 1.00 0.00 C ATOM 275 O GLY A 18 2.847 6.109 2.195 1.00 0.00 O ATOM 0 H GLY A 18 1.262 6.333 5.074 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.036 6.172 3.227 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.290 7.883 2.943 1.00 0.00 H new ATOM 279 N ASP A 19 1.298 6.924 0.772 1.00 0.00 N ATOM 280 CA ASP A 19 2.078 6.852 -0.456 1.00 0.00 C ATOM 281 C ASP A 19 1.687 8.056 -1.332 1.00 0.00 C ATOM 282 O ASP A 19 1.158 7.891 -2.438 1.00 0.00 O ATOM 283 CB ASP A 19 1.831 5.487 -1.137 1.00 0.00 C ATOM 284 CG ASP A 19 2.966 4.499 -0.906 1.00 0.00 C ATOM 285 OD1 ASP A 19 4.093 4.835 -1.330 1.00 0.00 O ATOM 286 OD2 ASP A 19 2.669 3.408 -0.373 1.00 0.00 O ATOM 0 H ASP A 19 0.344 7.247 0.612 1.00 0.00 H new ATOM 0 HA ASP A 19 3.150 6.910 -0.268 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.902 5.061 -0.759 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.700 5.639 -2.208 1.00 0.00 H new ATOM 291 N PRO A 20 1.898 9.295 -0.852 1.00 0.00 N ATOM 292 CA PRO A 20 1.383 10.485 -1.512 1.00 0.00 C ATOM 293 C PRO A 20 1.972 10.638 -2.909 1.00 0.00 C ATOM 294 O PRO A 20 1.271 11.070 -3.821 1.00 0.00 O ATOM 295 CB PRO A 20 1.719 11.670 -0.604 1.00 0.00 C ATOM 296 CG PRO A 20 2.847 11.150 0.288 1.00 0.00 C ATOM 297 CD PRO A 20 2.581 9.648 0.382 1.00 0.00 C ATOM 0 HA PRO A 20 0.305 10.421 -1.658 1.00 0.00 H new ATOM 0 HB2 PRO A 20 2.036 12.538 -1.182 1.00 0.00 H new ATOM 0 HB3 PRO A 20 0.855 11.978 -0.015 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.826 11.356 -0.145 1.00 0.00 H new ATOM 0 HG3 PRO A 20 2.828 11.621 1.271 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.512 9.091 0.488 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.967 9.412 1.251 1.00 0.00 H new ATOM 305 N ASP A 21 3.228 10.223 -3.090 1.00 0.00 N ATOM 306 CA ASP A 21 3.939 10.250 -4.353 1.00 0.00 C ATOM 307 C ASP A 21 3.162 9.487 -5.425 1.00 0.00 C ATOM 308 O ASP A 21 3.231 9.808 -6.610 1.00 0.00 O ATOM 309 CB ASP A 21 5.312 9.608 -4.121 1.00 0.00 C ATOM 310 CG ASP A 21 6.127 10.361 -3.081 1.00 0.00 C ATOM 311 OD1 ASP A 21 5.682 10.331 -1.912 1.00 0.00 O ATOM 312 OD2 ASP A 21 7.154 10.955 -3.472 1.00 0.00 O ATOM 0 H ASP A 21 3.791 9.846 -2.327 1.00 0.00 H new ATOM 0 HA ASP A 21 4.052 11.276 -4.705 1.00 0.00 H new ATOM 0 HB2 ASP A 21 5.179 8.575 -3.799 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.862 9.580 -5.061 1.00 0.00 H new ATOM 317 N ASN A 22 2.432 8.458 -4.990 1.00 0.00 N ATOM 318 CA ASN A 22 1.662 7.554 -5.829 1.00 0.00 C ATOM 319 C ASN A 22 0.197 7.969 -5.863 1.00 0.00 C ATOM 320 O ASN A 22 -0.500 7.700 -6.838 1.00 0.00 O ATOM 321 CB ASN A 22 1.797 6.131 -5.285 1.00 0.00 C ATOM 322 CG ASN A 22 3.245 5.699 -5.089 1.00 0.00 C ATOM 323 OD1 ASN A 22 3.835 5.068 -5.960 1.00 0.00 O ATOM 324 ND2 ASN A 22 3.809 6.024 -3.930 1.00 0.00 N ATOM 0 H ASN A 22 2.362 8.227 -3.999 1.00 0.00 H new ATOM 0 HA ASN A 22 2.047 7.595 -6.848 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.272 6.062 -4.332 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.308 5.439 -5.970 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.771 5.747 -3.736 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.279 6.550 -3.235 1.00 0.00 H new ATOM 331 N GLY A 23 -0.264 8.619 -4.793 1.00 0.00 N ATOM 332 CA GLY A 23 -1.562 9.273 -4.726 1.00 0.00 C ATOM 333 C GLY A 23 -2.318 9.016 -3.418 1.00 0.00 C ATOM 334 O GLY A 23 -3.492 9.363 -3.316 1.00 0.00 O ATOM 0 H GLY A 23 0.272 8.704 -3.930 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.424 10.347 -4.850 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.174 8.932 -5.561 1.00 0.00 H new ATOM 338 N VAL A 24 -1.675 8.408 -2.417 1.00 0.00 N ATOM 339 CA VAL A 24 -2.312 7.998 -1.171 1.00 0.00 C ATOM 340 C VAL A 24 -1.807 8.885 -0.038 1.00 0.00 C ATOM 341 O VAL A 24 -0.643 8.821 0.336 1.00 0.00 O ATOM 342 CB VAL A 24 -1.999 6.518 -0.939 1.00 0.00 C ATOM 343 CG1 VAL A 24 -2.408 6.046 0.453 1.00 0.00 C ATOM 344 CG2 VAL A 24 -2.736 5.661 -1.970 1.00 0.00 C ATOM 0 H VAL A 24 -0.680 8.185 -2.454 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.395 8.114 -1.216 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.919 6.408 -1.037 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.164 4.990 0.565 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.872 6.624 1.205 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -3.481 6.186 0.584 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.508 4.609 -1.798 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.810 5.820 -1.874 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.416 5.943 -2.973 1.00 0.00 H new ATOM 354 N ASN A 25 -2.675 9.728 0.510 1.00 0.00 N ATOM 355 CA ASN A 25 -2.297 10.662 1.564 1.00 0.00 C ATOM 356 C ASN A 25 -1.853 9.916 2.828 1.00 0.00 C ATOM 357 O ASN A 25 -2.287 8.784 3.052 1.00 0.00 O ATOM 358 CB ASN A 25 -3.481 11.590 1.869 1.00 0.00 C ATOM 359 CG ASN A 25 -3.533 12.771 0.906 1.00 0.00 C ATOM 360 OD1 ASN A 25 -3.284 13.906 1.296 1.00 0.00 O ATOM 361 ND2 ASN A 25 -3.841 12.521 -0.364 1.00 0.00 N ATOM 0 H ASN A 25 -3.656 9.783 0.238 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.451 11.258 1.221 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.412 11.026 1.804 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.401 11.958 2.892 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.874 13.284 -1.040 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.044 11.567 -0.661 1.00 0.00 H new ATOM 368 N PRO A 26 -1.017 10.529 3.680 1.00 0.00 N ATOM 369 CA PRO A 26 -0.707 9.959 4.976 1.00 0.00 C ATOM 370 C PRO A 26 -1.971 9.802 5.813 1.00 0.00 C ATOM 371 O PRO A 26 -2.941 10.543 5.662 1.00 0.00 O ATOM 372 CB PRO A 26 0.315 10.882 5.634 1.00 0.00 C ATOM 373 CG PRO A 26 0.183 12.200 4.875 1.00 0.00 C ATOM 374 CD PRO A 26 -0.368 11.814 3.500 1.00 0.00 C ATOM 0 HA PRO A 26 -0.289 8.957 4.880 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.106 11.013 6.696 1.00 0.00 H new ATOM 0 HB3 PRO A 26 1.324 10.478 5.555 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.489 12.886 5.391 1.00 0.00 H new ATOM 0 HG3 PRO A 26 1.146 12.703 4.787 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.074 12.561 3.138 1.00 0.00 H new ATOM 0 HD3 PRO A 26 0.432 11.748 2.763 1.00 0.00 H new ATOM 382 N GLY A 27 -1.946 8.795 6.678 1.00 0.00 N ATOM 383 CA GLY A 27 -3.062 8.378 7.497 1.00 0.00 C ATOM 384 C GLY A 27 -4.155 7.679 6.695 1.00 0.00 C ATOM 385 O GLY A 27 -5.258 7.534 7.217 1.00 0.00 O ATOM 0 H GLY A 27 -1.111 8.228 6.829 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.703 7.706 8.277 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.485 9.249 7.997 1.00 0.00 H new ATOM 389 N THR A 28 -3.889 7.212 5.465 1.00 0.00 N ATOM 390 CA THR A 28 -4.897 6.483 4.735 1.00 0.00 C ATOM 391 C THR A 28 -4.770 5.022 5.123 1.00 0.00 C ATOM 392 O THR A 28 -3.743 4.391 4.866 1.00 0.00 O ATOM 393 CB THR A 28 -4.715 6.676 3.232 1.00 0.00 C ATOM 394 OG1 THR A 28 -4.866 8.036 2.888 1.00 0.00 O ATOM 395 CG2 THR A 28 -5.779 5.884 2.483 1.00 0.00 C ATOM 0 H THR A 28 -3.001 7.330 4.977 1.00 0.00 H new ATOM 0 HA THR A 28 -5.894 6.849 4.981 1.00 0.00 H new ATOM 0 HB THR A 28 -3.716 6.333 2.963 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.052 8.527 3.129 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.648 6.023 1.410 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.684 4.826 2.726 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.768 6.236 2.776 1.00 0.00 H new ATOM 403 N ASP A 29 -5.829 4.494 5.727 1.00 0.00 N ATOM 404 CA ASP A 29 -5.966 3.083 5.991 1.00 0.00 C ATOM 405 C ASP A 29 -5.842 2.318 4.687 1.00 0.00 C ATOM 406 O ASP A 29 -6.510 2.659 3.714 1.00 0.00 O ATOM 407 CB ASP A 29 -7.339 2.817 6.594 1.00 0.00 C ATOM 408 CG ASP A 29 -7.420 1.453 7.235 1.00 0.00 C ATOM 409 OD1 ASP A 29 -6.929 0.488 6.613 1.00 0.00 O ATOM 410 OD2 ASP A 29 -7.848 1.391 8.408 1.00 0.00 O ATOM 0 H ASP A 29 -6.622 5.049 6.048 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.189 2.762 6.685 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.562 3.581 7.338 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -8.098 2.898 5.816 1.00 0.00 H new ATOM 415 N PHE A 30 -5.043 1.255 4.694 1.00 0.00 N ATOM 416 CA PHE A 30 -4.973 0.304 3.602 1.00 0.00 C ATOM 417 C PHE A 30 -6.359 -0.046 3.055 1.00 0.00 C ATOM 418 O PHE A 30 -6.536 -0.201 1.841 1.00 0.00 O ATOM 419 CB PHE A 30 -4.244 -0.954 4.077 1.00 0.00 C ATOM 420 CG PHE A 30 -3.560 -1.678 2.944 1.00 0.00 C ATOM 421 CD1 PHE A 30 -4.319 -2.280 1.928 1.00 0.00 C ATOM 422 CD2 PHE A 30 -2.166 -1.585 2.809 1.00 0.00 C ATOM 423 CE1 PHE A 30 -3.690 -2.730 0.760 1.00 0.00 C ATOM 424 CE2 PHE A 30 -1.530 -2.094 1.669 1.00 0.00 C ATOM 425 CZ PHE A 30 -2.296 -2.637 0.634 1.00 0.00 C ATOM 0 H PHE A 30 -4.420 1.032 5.470 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.419 0.762 2.783 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.505 -0.681 4.830 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.956 -1.625 4.557 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.386 -2.396 2.047 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.581 -1.119 3.588 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.278 -3.148 -0.043 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.453 -2.067 1.591 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.813 -2.986 -0.266 1.00 0.00 H new ATOM 435 N LYS A 31 -7.371 -0.174 3.920 1.00 0.00 N ATOM 436 CA LYS A 31 -8.673 -0.556 3.401 1.00 0.00 C ATOM 437 C LYS A 31 -9.228 0.559 2.511 1.00 0.00 C ATOM 438 O LYS A 31 -9.796 0.291 1.454 1.00 0.00 O ATOM 439 CB LYS A 31 -9.598 -0.973 4.539 1.00 0.00 C ATOM 440 CG LYS A 31 -10.037 0.263 5.306 1.00 0.00 C ATOM 441 CD LYS A 31 -10.686 -0.125 6.626 1.00 0.00 C ATOM 442 CE LYS A 31 -11.098 1.123 7.423 1.00 0.00 C ATOM 443 NZ LYS A 31 -12.040 1.996 6.691 1.00 0.00 N ATOM 0 H LYS A 31 -7.316 -0.027 4.928 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.584 -1.434 2.762 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -10.468 -1.497 4.143 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.084 -1.666 5.206 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -9.177 0.905 5.493 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.740 0.839 4.705 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.562 -0.746 6.437 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.992 -0.724 7.215 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.556 0.812 8.362 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -10.206 1.695 7.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.935 2.976 7.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -11.835 1.952 5.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -13.015 1.676 6.862 1.00 0.00 H new ATOM 457 N ASP A 32 -9.003 1.804 2.937 1.00 0.00 N ATOM 458 CA ASP A 32 -9.554 3.015 2.364 1.00 0.00 C ATOM 459 C ASP A 32 -8.746 3.448 1.141 1.00 0.00 C ATOM 460 O ASP A 32 -9.192 4.314 0.390 1.00 0.00 O ATOM 461 CB ASP A 32 -9.600 4.105 3.451 1.00 0.00 C ATOM 462 CG ASP A 32 -10.585 3.764 4.568 1.00 0.00 C ATOM 463 OD1 ASP A 32 -11.585 3.059 4.313 1.00 0.00 O ATOM 464 OD2 ASP A 32 -10.318 4.087 5.743 1.00 0.00 O ATOM 0 H ASP A 32 -8.397 1.995 3.735 1.00 0.00 H new ATOM 0 HA ASP A 32 -10.571 2.836 2.016 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -8.604 4.236 3.874 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -9.881 5.056 2.998 1.00 0.00 H new ATOM 469 N ILE A 33 -7.571 2.850 0.904 1.00 0.00 N ATOM 470 CA ILE A 33 -6.836 3.065 -0.319 1.00 0.00 C ATOM 471 C ILE A 33 -7.734 2.705 -1.509 1.00 0.00 C ATOM 472 O ILE A 33 -8.341 1.631 -1.485 1.00 0.00 O ATOM 473 CB ILE A 33 -5.602 2.179 -0.296 1.00 0.00 C ATOM 474 CG1 ILE A 33 -4.685 2.584 0.848 1.00 0.00 C ATOM 475 CG2 ILE A 33 -4.792 2.244 -1.568 1.00 0.00 C ATOM 476 CD1 ILE A 33 -3.340 1.861 0.808 1.00 0.00 C ATOM 0 H ILE A 33 -7.118 2.211 1.558 1.00 0.00 H new ATOM 0 HA ILE A 33 -6.531 4.107 -0.413 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.975 1.162 -0.175 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.516 3.660 0.809 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -5.179 2.373 1.797 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.926 1.587 -1.482 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.408 1.924 -2.408 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.456 3.268 -1.733 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.726 2.188 1.647 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.503 0.785 0.875 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.830 2.093 -0.127 1.00 0.00 H new ATOM 488 N PRO A 34 -7.780 3.545 -2.550 1.00 0.00 N ATOM 489 CA PRO A 34 -8.534 3.279 -3.765 1.00 0.00 C ATOM 490 C PRO A 34 -8.075 1.971 -4.419 1.00 0.00 C ATOM 491 O PRO A 34 -6.877 1.716 -4.509 1.00 0.00 O ATOM 492 CB PRO A 34 -8.252 4.463 -4.695 1.00 0.00 C ATOM 493 CG PRO A 34 -7.504 5.506 -3.866 1.00 0.00 C ATOM 494 CD PRO A 34 -6.963 4.736 -2.666 1.00 0.00 C ATOM 0 HA PRO A 34 -9.598 3.170 -3.554 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -7.655 4.149 -5.551 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.181 4.875 -5.089 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -6.697 5.962 -4.439 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.168 6.312 -3.552 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.914 4.476 -2.810 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.020 5.338 -1.759 1.00 0.00 H new ATOM 502 N ASP A 35 -8.993 1.145 -4.918 1.00 0.00 N ATOM 503 CA ASP A 35 -8.660 -0.092 -5.593 1.00 0.00 C ATOM 504 C ASP A 35 -8.004 0.161 -6.956 1.00 0.00 C ATOM 505 O ASP A 35 -7.374 -0.737 -7.510 1.00 0.00 O ATOM 506 CB ASP A 35 -9.939 -0.929 -5.665 1.00 0.00 C ATOM 507 CG ASP A 35 -10.245 -1.720 -4.388 1.00 0.00 C ATOM 508 OD1 ASP A 35 -9.399 -1.739 -3.463 1.00 0.00 O ATOM 509 OD2 ASP A 35 -11.353 -2.296 -4.357 1.00 0.00 O ATOM 0 H ASP A 35 -9.996 1.324 -4.861 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.906 -0.650 -5.038 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.780 -0.270 -5.881 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.858 -1.625 -6.500 1.00 0.00 H new ATOM 514 N ASP A 36 -8.098 1.387 -7.480 1.00 0.00 N ATOM 515 CA ASP A 36 -7.363 1.844 -8.650 1.00 0.00 C ATOM 516 C ASP A 36 -5.913 2.212 -8.312 1.00 0.00 C ATOM 517 O ASP A 36 -5.115 2.426 -9.223 1.00 0.00 O ATOM 518 CB ASP A 36 -8.106 3.037 -9.269 1.00 0.00 C ATOM 519 CG ASP A 36 -8.377 4.119 -8.239 1.00 0.00 C ATOM 520 OD1 ASP A 36 -9.241 3.837 -7.378 1.00 0.00 O ATOM 521 OD2 ASP A 36 -7.701 5.167 -8.293 1.00 0.00 O ATOM 0 H ASP A 36 -8.706 2.105 -7.086 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.313 1.028 -9.371 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -7.515 3.451 -10.086 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -9.049 2.697 -9.698 1.00 0.00 H new ATOM 526 N TRP A 37 -5.540 2.276 -7.027 1.00 0.00 N ATOM 527 CA TRP A 37 -4.159 2.527 -6.644 1.00 0.00 C ATOM 528 C TRP A 37 -3.294 1.296 -6.931 1.00 0.00 C ATOM 529 O TRP A 37 -3.788 0.170 -6.999 1.00 0.00 O ATOM 530 CB TRP A 37 -4.094 2.930 -5.173 1.00 0.00 C ATOM 531 CG TRP A 37 -2.722 3.103 -4.605 1.00 0.00 C ATOM 532 CD1 TRP A 37 -1.913 4.172 -4.756 1.00 0.00 C ATOM 533 CD2 TRP A 37 -1.960 2.129 -3.837 1.00 0.00 C ATOM 534 NE1 TRP A 37 -0.736 3.949 -4.067 1.00 0.00 N ATOM 535 CE2 TRP A 37 -0.707 2.701 -3.484 1.00 0.00 C ATOM 536 CE3 TRP A 37 -2.210 0.811 -3.417 1.00 0.00 C ATOM 537 CZ2 TRP A 37 0.242 2.008 -2.718 1.00 0.00 C ATOM 538 CZ3 TRP A 37 -1.268 0.101 -2.649 1.00 0.00 C ATOM 539 CH2 TRP A 37 -0.041 0.697 -2.303 1.00 0.00 C ATOM 0 H TRP A 37 -6.180 2.157 -6.242 1.00 0.00 H new ATOM 0 HA TRP A 37 -3.763 3.351 -7.238 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -4.639 3.866 -5.048 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -4.617 2.175 -4.586 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -2.148 5.060 -5.324 1.00 0.00 H new ATOM 0 HE1 TRP A 37 0.022 4.628 -3.998 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -3.141 0.335 -3.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.178 2.477 -2.451 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.488 -0.905 -2.324 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.682 0.147 -1.719 1.00 0.00 H new ATOM 550 N VAL A 38 -1.989 1.525 -7.102 1.00 0.00 N ATOM 551 CA VAL A 38 -1.024 0.550 -7.578 1.00 0.00 C ATOM 552 C VAL A 38 0.177 0.560 -6.626 1.00 0.00 C ATOM 553 O VAL A 38 0.542 1.619 -6.117 1.00 0.00 O ATOM 554 CB VAL A 38 -0.622 0.919 -9.019 1.00 0.00 C ATOM 555 CG1 VAL A 38 0.175 -0.208 -9.681 1.00 0.00 C ATOM 556 CG2 VAL A 38 -1.857 1.187 -9.895 1.00 0.00 C ATOM 0 H VAL A 38 -1.567 2.432 -6.903 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.441 -0.457 -7.593 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.012 1.819 -8.944 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.443 0.084 -10.696 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.082 -0.398 -9.107 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.432 -1.113 -9.712 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.538 1.445 -10.905 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.480 0.293 -9.928 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.430 2.013 -9.474 1.00 0.00 H new ATOM 566 N CYS A 39 0.773 -0.608 -6.375 1.00 0.00 N ATOM 567 CA CYS A 39 1.950 -0.743 -5.526 1.00 0.00 C ATOM 568 C CYS A 39 3.161 -0.084 -6.212 1.00 0.00 C ATOM 569 O CYS A 39 3.332 -0.233 -7.425 1.00 0.00 O ATOM 570 CB CYS A 39 2.170 -2.210 -5.248 1.00 0.00 C ATOM 571 SG CYS A 39 3.748 -2.522 -4.407 1.00 0.00 S ATOM 0 H CYS A 39 0.446 -1.493 -6.761 1.00 0.00 H new ATOM 0 HA CYS A 39 1.809 -0.233 -4.573 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.353 -2.588 -4.634 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.145 -2.763 -6.187 1.00 0.00 H new ATOM 576 N PRO A 40 3.997 0.670 -5.478 1.00 0.00 N ATOM 577 CA PRO A 40 5.190 1.290 -6.033 1.00 0.00 C ATOM 578 C PRO A 40 6.241 0.240 -6.415 1.00 0.00 C ATOM 579 O PRO A 40 6.648 -0.571 -5.589 1.00 0.00 O ATOM 580 CB PRO A 40 5.708 2.229 -4.938 1.00 0.00 C ATOM 581 CG PRO A 40 5.188 1.601 -3.646 1.00 0.00 C ATOM 582 CD PRO A 40 3.849 1.005 -4.069 1.00 0.00 C ATOM 0 HA PRO A 40 4.970 1.831 -6.953 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.796 2.289 -4.944 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.332 3.244 -5.070 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.867 0.838 -3.266 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.068 2.343 -2.856 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.610 0.120 -3.479 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.038 1.717 -3.919 1.00 0.00 H new ATOM 590 N LEU A 41 6.734 0.297 -7.657 1.00 0.00 N ATOM 591 CA LEU A 41 7.816 -0.546 -8.164 1.00 0.00 C ATOM 592 C LEU A 41 7.450 -2.034 -8.125 1.00 0.00 C ATOM 593 O LEU A 41 8.274 -2.867 -7.750 1.00 0.00 O ATOM 594 CB LEU A 41 9.142 -0.282 -7.421 1.00 0.00 C ATOM 595 CG LEU A 41 9.552 1.195 -7.316 1.00 0.00 C ATOM 596 CD1 LEU A 41 10.948 1.280 -6.684 1.00 0.00 C ATOM 597 CD2 LEU A 41 9.584 1.881 -8.686 1.00 0.00 C ATOM 0 H LEU A 41 6.379 0.951 -8.355 1.00 0.00 H new ATOM 0 HA LEU A 41 7.962 -0.273 -9.209 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.064 -0.693 -6.414 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.938 -0.828 -7.927 1.00 0.00 H new ATOM 0 HG LEU A 41 8.811 1.707 -6.701 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.249 2.325 -6.605 1.00 0.00 H new ATOM 0 HD12 LEU A 41 10.925 0.833 -5.690 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.663 0.743 -7.307 1.00 0.00 H new ATOM 0 HD21 LEU A 41 9.879 2.923 -8.564 1.00 0.00 H new ATOM 0 HD22 LEU A 41 10.302 1.374 -9.330 1.00 0.00 H new ATOM 0 HD23 LEU A 41 8.594 1.834 -9.139 1.00 0.00 H new ATOM 609 N CYS A 42 6.233 -2.373 -8.557 1.00 0.00 N ATOM 610 CA CYS A 42 5.700 -3.723 -8.514 1.00 0.00 C ATOM 611 C CYS A 42 4.741 -3.890 -9.696 1.00 0.00 C ATOM 612 O CYS A 42 4.541 -2.946 -10.464 1.00 0.00 O ATOM 613 CB CYS A 42 5.020 -3.897 -7.182 1.00 0.00 C ATOM 614 SG CYS A 42 4.628 -5.622 -6.780 1.00 0.00 S ATOM 0 H CYS A 42 5.582 -1.696 -8.954 1.00 0.00 H new ATOM 0 HA CYS A 42 6.471 -4.488 -8.604 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.661 -3.488 -6.401 1.00 0.00 H new ATOM 0 HB3 CYS A 42 4.099 -3.314 -7.176 1.00 0.00 H new ATOM 619 N GLY A 43 4.165 -5.084 -9.847 1.00 0.00 N ATOM 620 CA GLY A 43 3.102 -5.382 -10.792 1.00 0.00 C ATOM 621 C GLY A 43 1.772 -5.512 -10.047 1.00 0.00 C ATOM 622 O GLY A 43 1.742 -5.534 -8.821 1.00 0.00 O ATOM 0 H GLY A 43 4.440 -5.895 -9.292 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.035 -4.592 -11.540 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.324 -6.307 -11.324 1.00 0.00 H new ATOM 626 N VAL A 44 0.672 -5.610 -10.802 1.00 0.00 N ATOM 627 CA VAL A 44 -0.693 -5.603 -10.279 1.00 0.00 C ATOM 628 C VAL A 44 -0.902 -4.447 -9.280 1.00 0.00 C ATOM 629 O VAL A 44 -0.299 -3.397 -9.494 1.00 0.00 O ATOM 630 CB VAL A 44 -1.143 -7.026 -9.881 1.00 0.00 C ATOM 631 CG1 VAL A 44 -0.617 -7.545 -8.532 1.00 0.00 C ATOM 632 CG2 VAL A 44 -2.666 -7.175 -10.010 1.00 0.00 C ATOM 0 H VAL A 44 0.710 -5.698 -11.817 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.414 -5.352 -11.057 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.659 -7.683 -10.604 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -0.996 -8.552 -8.357 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.473 -7.566 -8.550 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.954 -6.886 -7.732 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -2.958 -8.185 -9.724 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -3.159 -6.456 -9.355 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -2.964 -6.989 -11.042 1.00 0.00 H new ATOM 642 N GLY A 45 -1.764 -4.551 -8.261 1.00 0.00 N ATOM 643 CA GLY A 45 -2.075 -3.412 -7.406 1.00 0.00 C ATOM 644 C GLY A 45 -2.334 -3.856 -5.973 1.00 0.00 C ATOM 645 O GLY A 45 -1.667 -4.757 -5.474 1.00 0.00 O ATOM 0 H GLY A 45 -2.254 -5.411 -8.014 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -1.248 -2.702 -7.426 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -2.951 -2.892 -7.793 1.00 0.00 H new ATOM 649 N LYS A 46 -3.283 -3.208 -5.290 1.00 0.00 N ATOM 650 CA LYS A 46 -3.698 -3.689 -3.983 1.00 0.00 C ATOM 651 C LYS A 46 -4.633 -4.882 -4.180 1.00 0.00 C ATOM 652 O LYS A 46 -5.717 -4.738 -4.739 1.00 0.00 O ATOM 653 CB LYS A 46 -4.298 -2.567 -3.123 1.00 0.00 C ATOM 654 CG LYS A 46 -5.716 -2.128 -3.508 1.00 0.00 C ATOM 655 CD LYS A 46 -6.223 -0.961 -2.664 1.00 0.00 C ATOM 656 CE LYS A 46 -6.323 -1.316 -1.176 1.00 0.00 C ATOM 657 NZ LYS A 46 -7.590 -0.818 -0.591 1.00 0.00 N ATOM 0 H LYS A 46 -3.764 -2.370 -5.616 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.831 -4.029 -3.417 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.307 -2.895 -2.084 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.640 -1.700 -3.178 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.730 -1.843 -4.560 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.396 -2.973 -3.397 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.554 -0.109 -2.787 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -7.203 -0.652 -3.028 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.262 -2.397 -1.052 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.478 -0.886 -0.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.485 -0.729 0.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.818 0.112 -0.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.357 -1.487 -0.804 1.00 0.00 H new ATOM 671 N ASP A 47 -4.211 -6.060 -3.728 1.00 0.00 N ATOM 672 CA ASP A 47 -4.983 -7.286 -3.863 1.00 0.00 C ATOM 673 C ASP A 47 -4.506 -8.291 -2.815 1.00 0.00 C ATOM 674 O ASP A 47 -5.259 -8.638 -1.907 1.00 0.00 O ATOM 675 CB ASP A 47 -4.921 -7.813 -5.310 1.00 0.00 C ATOM 676 CG ASP A 47 -3.543 -7.699 -5.955 1.00 0.00 C ATOM 677 OD1 ASP A 47 -2.648 -8.426 -5.474 1.00 0.00 O ATOM 678 OD2 ASP A 47 -3.407 -6.884 -6.897 1.00 0.00 O ATOM 0 H ASP A 47 -3.317 -6.189 -3.255 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.039 -7.098 -3.671 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.229 -8.859 -5.318 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.641 -7.264 -5.917 1.00 0.00 H new ATOM 683 N GLN A 48 -3.250 -8.718 -2.905 1.00 0.00 N ATOM 684 CA GLN A 48 -2.631 -9.662 -1.990 1.00 0.00 C ATOM 685 C GLN A 48 -1.674 -8.910 -1.051 1.00 0.00 C ATOM 686 O GLN A 48 -0.538 -8.618 -1.423 1.00 0.00 O ATOM 687 CB GLN A 48 -1.934 -10.738 -2.838 1.00 0.00 C ATOM 688 CG GLN A 48 -1.794 -12.083 -2.111 1.00 0.00 C ATOM 689 CD GLN A 48 -2.552 -13.197 -2.831 1.00 0.00 C ATOM 690 OE1 GLN A 48 -1.954 -14.126 -3.364 1.00 0.00 O ATOM 691 NE2 GLN A 48 -3.880 -13.115 -2.862 1.00 0.00 N ATOM 0 H GLN A 48 -2.618 -8.404 -3.641 1.00 0.00 H new ATOM 0 HA GLN A 48 -3.362 -10.155 -1.349 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -2.497 -10.887 -3.759 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -0.944 -10.382 -3.124 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -0.739 -12.349 -2.038 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.170 -11.987 -1.092 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.353 -12.332 -2.411 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.424 -13.835 -3.337 1.00 0.00 H new ATOM 700 N PHE A 49 -2.123 -8.573 0.163 1.00 0.00 N ATOM 701 CA PHE A 49 -1.344 -7.828 1.149 1.00 0.00 C ATOM 702 C PHE A 49 -1.620 -8.400 2.547 1.00 0.00 C ATOM 703 O PHE A 49 -2.778 -8.656 2.874 1.00 0.00 O ATOM 704 CB PHE A 49 -1.661 -6.318 1.055 1.00 0.00 C ATOM 705 CG PHE A 49 -3.144 -5.981 0.971 1.00 0.00 C ATOM 706 CD1 PHE A 49 -3.825 -6.092 -0.254 1.00 0.00 C ATOM 707 CD2 PHE A 49 -3.849 -5.547 2.106 1.00 0.00 C ATOM 708 CE1 PHE A 49 -5.214 -5.882 -0.315 1.00 0.00 C ATOM 709 CE2 PHE A 49 -5.240 -5.370 2.060 1.00 0.00 C ATOM 710 CZ PHE A 49 -5.927 -5.545 0.848 1.00 0.00 C ATOM 0 H PHE A 49 -3.058 -8.817 0.491 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.279 -7.937 0.946 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -1.238 -5.817 1.926 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.160 -5.910 0.177 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.279 -6.340 -1.152 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -3.315 -5.348 3.023 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.733 -5.980 -1.257 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -5.781 -5.100 2.955 1.00 0.00 H new ATOM 0 HZ PHE A 49 -6.999 -5.421 0.810 1.00 0.00 H new ATOM 720 N GLU A 50 -0.575 -8.609 3.360 1.00 0.00 N ATOM 721 CA GLU A 50 -0.672 -9.120 4.729 1.00 0.00 C ATOM 722 C GLU A 50 -0.363 -7.999 5.714 1.00 0.00 C ATOM 723 O GLU A 50 0.339 -7.062 5.352 1.00 0.00 O ATOM 724 CB GLU A 50 0.325 -10.265 4.942 1.00 0.00 C ATOM 725 CG GLU A 50 -0.220 -11.596 4.415 1.00 0.00 C ATOM 726 CD GLU A 50 0.588 -12.768 4.960 1.00 0.00 C ATOM 727 OE1 GLU A 50 0.418 -13.052 6.165 1.00 0.00 O ATOM 728 OE2 GLU A 50 1.365 -13.344 4.169 1.00 0.00 O ATOM 0 H GLU A 50 0.386 -8.421 3.073 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.683 -9.492 4.893 1.00 0.00 H new ATOM 0 HB2 GLU A 50 1.262 -10.030 4.437 1.00 0.00 H new ATOM 0 HB3 GLU A 50 0.550 -10.359 6.004 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -1.266 -11.705 4.703 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.187 -11.601 3.326 1.00 0.00 H new ATOM 735 N GLU A 51 -0.863 -8.076 6.951 1.00 0.00 N ATOM 736 CA GLU A 51 -0.669 -7.057 7.958 1.00 0.00 C ATOM 737 C GLU A 51 0.729 -7.200 8.574 1.00 0.00 C ATOM 738 O GLU A 51 1.224 -8.312 8.748 1.00 0.00 O ATOM 739 CB GLU A 51 -1.807 -7.204 8.978 1.00 0.00 C ATOM 740 CG GLU A 51 -1.641 -6.208 10.115 1.00 0.00 C ATOM 741 CD GLU A 51 -2.925 -5.989 10.900 1.00 0.00 C ATOM 742 OE1 GLU A 51 -3.748 -5.182 10.417 1.00 0.00 O ATOM 743 OE2 GLU A 51 -3.047 -6.576 11.994 1.00 0.00 O ATOM 0 H GLU A 51 -1.421 -8.866 7.275 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.709 -6.050 7.542 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -2.766 -7.045 8.486 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -1.817 -8.219 9.375 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -0.863 -6.562 10.791 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.301 -5.255 9.710 1.00 0.00 H new ATOM 750 N VAL A 52 1.365 -6.070 8.888 1.00 0.00 N ATOM 751 CA VAL A 52 2.666 -5.955 9.504 1.00 0.00 C ATOM 752 C VAL A 52 2.436 -5.385 10.907 1.00 0.00 C ATOM 753 O VAL A 52 2.083 -4.215 11.063 1.00 0.00 O ATOM 754 CB VAL A 52 3.505 -5.031 8.609 1.00 0.00 C ATOM 755 CG1 VAL A 52 4.754 -4.521 9.311 1.00 0.00 C ATOM 756 CG2 VAL A 52 3.921 -5.727 7.320 1.00 0.00 C ATOM 0 H VAL A 52 0.948 -5.158 8.702 1.00 0.00 H new ATOM 0 HA VAL A 52 3.200 -6.900 9.603 1.00 0.00 H new ATOM 0 HB VAL A 52 2.862 -4.182 8.377 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.312 -3.872 8.636 1.00 0.00 H new ATOM 0 HG12 VAL A 52 4.468 -3.959 10.200 1.00 0.00 H new ATOM 0 HG13 VAL A 52 5.379 -5.366 9.601 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.513 -5.043 6.712 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.516 -6.609 7.558 1.00 0.00 H new ATOM 0 HG23 VAL A 52 3.032 -6.028 6.766 1.00 0.00 H new ATOM 766 N GLU A 53 2.614 -6.219 11.932 1.00 0.00 N ATOM 767 CA GLU A 53 2.353 -5.897 13.321 1.00 0.00 C ATOM 768 C GLU A 53 3.493 -5.111 13.981 1.00 0.00 C ATOM 769 O GLU A 53 4.006 -5.470 15.040 1.00 0.00 O ATOM 770 CB GLU A 53 2.010 -7.188 14.054 1.00 0.00 C ATOM 771 CG GLU A 53 3.084 -8.291 14.034 1.00 0.00 C ATOM 772 CD GLU A 53 2.612 -9.551 14.751 1.00 0.00 C ATOM 773 OE1 GLU A 53 1.829 -9.403 15.716 1.00 0.00 O ATOM 774 OE2 GLU A 53 3.042 -10.642 14.321 1.00 0.00 O ATOM 0 H GLU A 53 2.957 -7.171 11.805 1.00 0.00 H new ATOM 0 HA GLU A 53 1.502 -5.218 13.378 1.00 0.00 H new ATOM 0 HB2 GLU A 53 1.791 -6.943 15.093 1.00 0.00 H new ATOM 0 HB3 GLU A 53 1.095 -7.594 13.622 1.00 0.00 H new ATOM 0 HG2 GLU A 53 3.338 -8.533 13.002 1.00 0.00 H new ATOM 0 HG3 GLU A 53 3.994 -7.922 14.508 1.00 0.00 H new ATOM 781 N GLU A 54 3.840 -3.993 13.362 1.00 0.00 N ATOM 782 CA GLU A 54 4.841 -3.051 13.842 1.00 0.00 C ATOM 783 C GLU A 54 4.595 -1.676 13.219 1.00 0.00 C ATOM 784 O GLU A 54 3.669 -1.553 12.388 1.00 0.00 O ATOM 785 CB GLU A 54 6.264 -3.573 13.562 1.00 0.00 C ATOM 786 CG GLU A 54 6.480 -3.972 12.095 1.00 0.00 C ATOM 787 CD GLU A 54 7.935 -4.292 11.785 1.00 0.00 C ATOM 788 OE1 GLU A 54 8.776 -3.400 12.029 1.00 0.00 O ATOM 789 OE2 GLU A 54 8.178 -5.412 11.287 1.00 0.00 O ATOM 790 OXT GLU A 54 5.363 -0.744 13.551 1.00 0.00 O ATOM 0 H GLU A 54 3.417 -3.706 12.479 1.00 0.00 H new ATOM 0 HA GLU A 54 4.753 -2.949 14.924 1.00 0.00 H new ATOM 0 HB2 GLU A 54 6.987 -2.804 13.834 1.00 0.00 H new ATOM 0 HB3 GLU A 54 6.461 -4.435 14.200 1.00 0.00 H new ATOM 0 HG2 GLU A 54 5.863 -4.841 11.864 1.00 0.00 H new ATOM 0 HG3 GLU A 54 6.144 -3.161 11.448 1.00 0.00 H new TER 797 GLU A 54 HETATM 798 FE FE A 55 4.468 -4.653 -4.795 1.00 0.00 FE