USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 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 Set 1.1: A 55 THR OG1 : rot 143:sc= 1.65 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.906 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0.0685 USER MOD Set 2.2: A 25 ASN : amide:sc= 1.19 K(o=1.3,f=-1.2) USER MOD Set 3.1: A 7 THR OG1 : rot 127:sc= 0.946 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.735 USER MOD Set 4.1: A 6 LYS NZ :NH3+ 125:sc=0.000463 (180deg=-0.0123) USER MOD Set 4.2: A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 143:sc= -0.0048 (180deg=-0.227) USER MOD Single : A 1 MET N :NH3+ 151:sc= 1.33 (180deg=1.12) USER MOD Single : A 2 GLN : amide:sc= -0.0904 K(o=-0.09,f=-0.82) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 1.16 (180deg=1.16) USER MOD Single : A 14 THR OG1 : rot -69:sc= 0.0517 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -139:sc= 2.51 (180deg=0.267) USER MOD Single : A 29 LYS NZ :NH3+ 160:sc= -0.0698 (180deg=-0.714) USER MOD Single : A 31 GLN : amide:sc= -0.663 K(o=-0.66,f=-1.6!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0617 X(o=-0.062,f=-0.00037) USER MOD Single : A 41 GLN : amide:sc= 0.82 K(o=0.82,f=-3.1!) USER MOD Single : A 48 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0485) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 100:sc= 0.984 USER MOD Single : A 60 ASN : amide:sc= -0.0705 X(o=-0.07,f=-0.32) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 55:sc= 1.46 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.921 -7.317 -4.371 1.00 9.67 N ATOM 2 CA MET A 1 11.653 -7.837 -2.997 1.00 10.38 C ATOM 3 C MET A 1 10.211 -8.064 -2.817 1.00 9.62 C ATOM 4 O MET A 1 9.428 -7.596 -3.656 1.00 9.62 O ATOM 5 CB MET A 1 12.261 -6.957 -1.892 1.00 13.77 C ATOM 6 CG MET A 1 11.581 -5.521 -1.871 1.00 16.29 C ATOM 7 SD MET A 1 12.377 -4.332 -0.715 1.00 17.17 S ATOM 8 CE MET A 1 11.212 -2.991 -0.953 1.00 16.11 C ATOM 0 H1 MET A 1 12.772 -6.719 -4.356 1.00 9.67 H new ATOM 0 H2 MET A 1 12.070 -8.115 -5.021 1.00 9.67 H new ATOM 0 H3 MET A 1 11.108 -6.755 -4.694 1.00 9.67 H new ATOM 0 HA MET A 1 12.161 -8.796 -2.898 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.130 -7.440 -0.924 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.334 -6.853 -2.054 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.605 -5.104 -2.878 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.532 -5.631 -1.597 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.051 -2.477 -0.006 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.611 -2.288 -1.684 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.265 -3.392 -1.314 1.00 16.11 H new ATOM 20 N GLN A 2 9.726 -8.763 -1.730 1.00 9.27 N ATOM 21 CA GLN A 2 8.370 -8.969 -1.405 1.00 9.07 C ATOM 22 C GLN A 2 8.068 -8.183 -0.218 1.00 8.72 C ATOM 23 O GLN A 2 8.861 -8.040 0.741 1.00 8.22 O ATOM 24 CB GLN A 2 8.057 -10.500 -1.072 1.00 14.46 C ATOM 25 CG GLN A 2 7.851 -11.328 -2.323 1.00 17.01 C ATOM 26 CD GLN A 2 9.090 -11.457 -3.252 1.00 20.10 C ATOM 27 OE1 GLN A 2 9.113 -11.219 -4.445 1.00 21.89 O ATOM 28 NE2 GLN A 2 10.105 -12.076 -2.670 1.00 19.49 N ATOM 0 H GLN A 2 10.353 -9.200 -1.055 1.00 9.27 H new ATOM 0 HA GLN A 2 7.766 -8.675 -2.263 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.879 -10.919 -0.492 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.165 -10.559 -0.448 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.535 -12.328 -2.027 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.033 -10.891 -2.896 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.077 -12.271 -1.669 1.00 19.49 H new ATOM 0 HE22 GLN A 2 10.915 -12.358 -3.222 1.00 19.49 H new ATOM 37 N ILE A 3 6.914 -7.555 -0.217 1.00 5.87 N ATOM 38 CA ILE A 3 6.403 -6.689 0.906 1.00 5.07 C ATOM 39 C ILE A 3 5.023 -7.241 1.295 1.00 4.01 C ATOM 40 O ILE A 3 4.386 -7.915 0.456 1.00 4.61 O ATOM 41 CB ILE A 3 6.431 -5.227 0.606 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.444 -4.801 -0.571 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.900 -4.736 0.444 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.319 -3.315 -0.933 1.00 10.83 C ATOM 0 H ILE A 3 6.263 -7.612 -1.000 1.00 5.87 H new ATOM 0 HA ILE A 3 7.073 -6.746 1.764 1.00 5.07 H new ATOM 0 HB ILE A 3 6.022 -4.695 1.465 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.754 -5.334 -1.470 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.448 -5.162 -0.313 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.905 -3.668 0.226 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.449 -4.920 1.368 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.376 -5.276 -0.375 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.609 -3.198 -1.752 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.967 -2.757 -0.065 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.292 -2.932 -1.240 1.00 10.83 H new ATOM 56 N PHE A 4 4.625 -6.944 2.561 1.00 4.55 N ATOM 57 CA PHE A 4 3.459 -7.661 3.116 1.00 4.68 C ATOM 58 C PHE A 4 2.343 -6.640 3.472 1.00 5.30 C ATOM 59 O PHE A 4 2.523 -5.751 4.280 1.00 5.58 O ATOM 60 CB PHE A 4 3.855 -8.417 4.452 1.00 4.83 C ATOM 61 CG PHE A 4 4.875 -9.532 4.287 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.975 -10.411 3.249 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.712 -9.744 5.411 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.928 -11.410 3.262 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.660 -10.726 5.472 1.00 10.61 C ATOM 66 CZ PHE A 4 6.755 -11.617 4.418 1.00 8.90 C ATOM 0 H PHE A 4 5.063 -6.259 3.177 1.00 4.55 H new ATOM 0 HA PHE A 4 3.114 -8.376 2.369 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.249 -7.688 5.160 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.951 -8.836 4.895 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.302 -10.325 2.409 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.594 -9.094 6.265 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.053 -12.042 2.395 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.320 -10.805 6.323 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.438 -12.452 4.463 1.00 8.90 H new ATOM 76 N VAL A 5 1.172 -6.713 2.809 1.00 4.44 N ATOM 77 CA VAL A 5 0.099 -5.739 2.953 1.00 3.87 C ATOM 78 C VAL A 5 -0.996 -6.337 3.842 1.00 4.93 C ATOM 79 O VAL A 5 -1.530 -7.343 3.508 1.00 6.84 O ATOM 80 CB VAL A 5 -0.480 -5.198 1.657 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.571 -4.155 1.865 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.624 -4.536 0.872 1.00 9.13 C ATOM 0 H VAL A 5 0.953 -7.463 2.153 1.00 4.44 H new ATOM 0 HA VAL A 5 0.548 -4.861 3.417 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.920 -6.049 1.137 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.938 -3.814 0.897 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.393 -4.596 2.429 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.164 -3.308 2.418 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.221 -4.143 -0.062 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.047 -3.719 1.457 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.403 -5.266 0.652 1.00 9.13 H new ATOM 92 N LYS A 6 -1.188 -5.763 5.037 1.00 6.04 N ATOM 93 CA LYS A 6 -1.853 -6.373 6.128 1.00 6.12 C ATOM 94 C LYS A 6 -3.135 -5.574 6.242 1.00 6.57 C ATOM 95 O LYS A 6 -3.166 -4.358 6.325 1.00 5.76 O ATOM 96 CB LYS A 6 -1.024 -6.287 7.376 1.00 7.45 C ATOM 97 CG LYS A 6 -1.484 -7.065 8.512 1.00 11.12 C ATOM 98 CD LYS A 6 -0.337 -7.198 9.545 1.00 14.54 C ATOM 99 CE LYS A 6 -0.479 -8.290 10.642 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.709 -9.677 10.091 1.00 20.55 N ATOM 0 H LYS A 6 -0.859 -4.821 5.249 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.037 -7.438 5.985 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.009 -6.603 7.134 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -0.969 -5.241 7.678 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.347 -6.583 8.971 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.808 -8.052 8.183 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.587 -7.389 8.999 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.220 -6.235 10.043 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.423 -8.297 11.254 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.308 -8.027 11.299 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.013 -10.324 10.467 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.653 -10.010 10.372 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.645 -9.653 9.053 1.00 20.55 H new ATOM 114 N THR A 7 -4.286 -6.318 6.212 1.00 7.41 N ATOM 115 CA THR A 7 -5.574 -5.668 5.902 1.00 7.48 C ATOM 116 C THR A 7 -6.513 -5.611 7.071 1.00 8.75 C ATOM 117 O THR A 7 -6.231 -6.359 8.027 1.00 8.58 O ATOM 118 CB THR A 7 -6.296 -6.389 4.754 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.591 -7.742 5.091 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.497 -6.464 3.430 1.00 9.17 C ATOM 0 H THR A 7 -4.337 -7.321 6.392 1.00 7.41 H new ATOM 0 HA THR A 7 -5.313 -4.648 5.619 1.00 7.48 H new ATOM 0 HB THR A 7 -7.190 -5.783 4.606 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.547 -7.912 4.955 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.086 -6.990 2.679 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.279 -5.455 3.079 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.563 -7.000 3.599 1.00 9.17 H new ATOM 128 N LEU A 8 -7.581 -4.762 7.103 1.00 9.84 N ATOM 129 CA LEU A 8 -8.534 -4.737 8.116 1.00 14.15 C ATOM 130 C LEU A 8 -9.614 -5.731 7.925 1.00 17.37 C ATOM 131 O LEU A 8 -10.703 -5.730 8.549 1.00 17.01 O ATOM 132 CB LEU A 8 -9.056 -3.330 8.271 1.00 16.63 C ATOM 133 CG LEU A 8 -9.440 -2.918 9.660 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.333 -2.739 10.700 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.093 -1.550 9.500 1.00 18.59 C ATOM 0 H LEU A 8 -7.757 -4.074 6.371 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.052 -5.037 9.047 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.295 -2.640 7.907 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.927 -3.214 7.626 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.049 -3.734 10.048 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.773 -2.440 11.652 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.798 -3.680 10.827 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -7.639 -1.969 10.364 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -10.403 -1.178 10.477 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.379 -0.855 9.058 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -10.964 -1.636 8.851 1.00 18.59 H new ATOM 147 N THR A 9 -9.386 -6.712 7.018 1.00 18.33 N ATOM 148 CA THR A 9 -10.278 -7.905 6.851 1.00 19.24 C ATOM 149 C THR A 9 -9.623 -9.055 7.479 1.00 19.48 C ATOM 150 O THR A 9 -10.154 -10.166 7.549 1.00 23.14 O ATOM 151 CB THR A 9 -10.559 -8.200 5.386 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.413 -7.958 4.601 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.677 -7.278 4.913 1.00 19.70 C ATOM 0 H THR A 9 -8.588 -6.707 6.383 1.00 18.33 H new ATOM 0 HA THR A 9 -11.238 -7.700 7.325 1.00 19.24 H new ATOM 0 HB THR A 9 -10.844 -9.247 5.282 1.00 18.97 H new ATOM 0 HG1 THR A 9 -9.612 -8.155 3.662 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.892 -7.476 3.863 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.573 -7.458 5.507 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.367 -6.240 5.030 1.00 19.70 H new ATOM 161 N GLY A 10 -8.445 -8.851 8.130 1.00 19.43 N ATOM 162 CA GLY A 10 -7.561 -9.712 8.898 1.00 18.74 C ATOM 163 C GLY A 10 -6.836 -10.770 8.087 1.00 17.62 C ATOM 164 O GLY A 10 -6.627 -11.863 8.615 1.00 19.74 O ATOM 0 H GLY A 10 -8.048 -7.912 8.109 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.821 -9.091 9.402 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.144 -10.207 9.675 1.00 18.74 H new ATOM 168 N LYS A 11 -6.377 -10.416 6.845 1.00 13.56 N ATOM 169 CA LYS A 11 -5.490 -11.296 6.111 1.00 11.91 C ATOM 170 C LYS A 11 -4.208 -10.535 5.765 1.00 10.18 C ATOM 171 O LYS A 11 -4.054 -9.341 6.064 1.00 9.10 O ATOM 172 CB LYS A 11 -6.252 -11.887 4.864 1.00 13.43 C ATOM 173 CG LYS A 11 -6.584 -10.854 3.774 1.00 16.69 C ATOM 174 CD LYS A 11 -7.292 -11.577 2.625 1.00 17.92 C ATOM 175 CE LYS A 11 -7.907 -10.518 1.673 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.728 -11.121 0.643 1.00 21.93 N ATOM 0 H LYS A 11 -6.614 -9.547 6.367 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.187 -12.154 6.711 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -5.645 -12.679 4.424 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.179 -12.348 5.205 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -7.222 -10.068 4.178 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.673 -10.374 3.416 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.586 -12.207 2.084 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.071 -12.233 3.014 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -8.509 -9.817 2.252 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.107 -9.942 1.207 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -9.118 -10.377 0.030 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.149 -11.770 0.073 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.507 -11.649 1.085 1.00 21.93 H new ATOM 190 N THR A 12 -3.260 -11.168 5.012 1.00 9.63 N ATOM 191 CA THR A 12 -2.103 -10.423 4.588 1.00 9.85 C ATOM 192 C THR A 12 -1.693 -10.885 3.199 1.00 11.66 C ATOM 193 O THR A 12 -1.699 -12.099 2.907 1.00 12.33 O ATOM 194 CB THR A 12 -0.952 -10.745 5.485 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.186 -10.532 6.892 1.00 10.91 O ATOM 196 CG2 THR A 12 0.318 -9.974 5.054 1.00 9.63 C ATOM 0 H THR A 12 -3.295 -12.143 4.714 1.00 9.63 H new ATOM 0 HA THR A 12 -2.345 -9.360 4.607 1.00 9.85 H new ATOM 0 HB THR A 12 -0.813 -11.819 5.364 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.381 -10.770 7.397 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.141 -10.226 5.723 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.582 -10.250 4.033 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.127 -8.902 5.102 1.00 9.63 H new ATOM 204 N ILE A 13 -1.402 -9.977 2.252 1.00 10.42 N ATOM 205 CA ILE A 13 -1.144 -10.422 0.855 1.00 11.84 C ATOM 206 C ILE A 13 0.344 -10.089 0.507 1.00 10.55 C ATOM 207 O ILE A 13 0.970 -9.111 0.873 1.00 11.92 O ATOM 208 CB ILE A 13 -2.162 -9.838 -0.134 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.162 -8.335 0.014 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.593 -10.358 0.175 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.041 -7.631 -0.998 1.00 16.46 C ATOM 0 H ILE A 13 -1.339 -8.971 2.408 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.283 -11.500 0.769 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.885 -10.139 -1.145 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.498 -8.076 1.018 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.141 -7.968 -0.085 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.297 -9.931 -0.539 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.610 -11.445 0.095 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.877 -10.064 1.185 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.994 -6.554 -0.834 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.692 -7.860 -2.005 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.070 -7.971 -0.884 1.00 16.46 H new ATOM 223 N THR A 14 1.052 -11.109 -0.107 1.00 9.39 N ATOM 224 CA THR A 14 2.439 -11.032 -0.399 1.00 9.63 C ATOM 225 C THR A 14 2.630 -10.448 -1.789 1.00 11.20 C ATOM 226 O THR A 14 2.328 -11.118 -2.764 1.00 11.63 O ATOM 227 CB THR A 14 3.235 -12.326 -0.223 1.00 10.38 C ATOM 228 OG1 THR A 14 3.157 -12.699 1.126 1.00 16.30 O ATOM 229 CG2 THR A 14 4.756 -12.159 -0.650 1.00 11.66 C ATOM 0 H THR A 14 0.623 -11.989 -0.393 1.00 9.39 H new ATOM 0 HA THR A 14 2.862 -10.373 0.359 1.00 9.63 H new ATOM 0 HB THR A 14 2.808 -13.092 -0.870 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.661 -12.060 1.672 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.280 -13.104 -0.507 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.810 -11.869 -1.699 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.224 -11.389 -0.037 1.00 11.66 H new ATOM 237 N LEU A 15 3.242 -9.220 -1.936 1.00 8.29 N ATOM 238 CA LEU A 15 3.295 -8.499 -3.225 1.00 9.03 C ATOM 239 C LEU A 15 4.738 -8.154 -3.603 1.00 8.59 C ATOM 240 O LEU A 15 5.490 -7.610 -2.812 1.00 7.79 O ATOM 241 CB LEU A 15 2.528 -7.124 -3.291 1.00 11.08 C ATOM 242 CG LEU A 15 0.997 -7.218 -3.192 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.386 -5.918 -3.580 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.505 -8.287 -4.270 1.00 15.27 C ATOM 0 H LEU A 15 3.698 -8.726 -1.169 1.00 8.29 H new ATOM 0 HA LEU A 15 2.810 -9.204 -3.900 1.00 9.03 H new ATOM 0 HB2 LEU A 15 2.889 -6.487 -2.484 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.785 -6.629 -4.227 1.00 11.08 H new ATOM 0 HG LEU A 15 0.715 -7.488 -2.174 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.699 -5.990 -3.508 1.00 15.88 H new ATOM 0 HD12 LEU A 15 0.743 -5.134 -2.912 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.666 -5.676 -4.605 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.580 -8.377 -4.224 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.801 -7.961 -5.267 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.958 -9.255 -4.056 1.00 15.27 H new ATOM 256 N GLU A 16 5.130 -8.407 -4.859 1.00 11.04 N ATOM 257 CA GLU A 16 6.467 -8.258 -5.328 1.00 11.50 C ATOM 258 C GLU A 16 6.739 -6.832 -5.885 1.00 10.13 C ATOM 259 O GLU A 16 5.903 -6.374 -6.599 1.00 9.83 O ATOM 260 CB GLU A 16 6.846 -9.402 -6.284 1.00 17.22 C ATOM 261 CG GLU A 16 6.147 -9.297 -7.724 1.00 23.33 C ATOM 262 CD GLU A 16 6.492 -10.444 -8.587 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.707 -10.826 -8.768 1.00 28.86 O ATOM 264 OE2 GLU A 16 5.564 -11.125 -9.124 1.00 28.90 O ATOM 0 H GLU A 16 4.486 -8.730 -5.581 1.00 11.04 H new ATOM 0 HA GLU A 16 7.143 -8.348 -4.478 1.00 11.50 H new ATOM 0 HB2 GLU A 16 7.928 -9.411 -6.415 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.573 -10.352 -5.826 1.00 17.22 H new ATOM 0 HG2 GLU A 16 5.065 -9.248 -7.600 1.00 23.33 H new ATOM 0 HG3 GLU A 16 6.454 -8.371 -8.210 1.00 23.33 H new ATOM 271 N VAL A 17 7.759 -6.153 -5.305 1.00 8.99 N ATOM 272 CA VAL A 17 8.064 -4.797 -5.644 1.00 8.85 C ATOM 273 C VAL A 17 9.568 -4.530 -5.616 1.00 8.04 C ATOM 274 O VAL A 17 10.368 -5.230 -5.057 1.00 8.99 O ATOM 275 CB VAL A 17 7.507 -3.828 -4.633 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.963 -3.853 -4.488 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.209 -3.937 -3.276 1.00 10.54 C ATOM 0 H VAL A 17 8.373 -6.554 -4.596 1.00 8.99 H new ATOM 0 HA VAL A 17 7.634 -4.658 -6.636 1.00 8.85 H new ATOM 0 HB VAL A 17 7.732 -2.846 -5.048 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.656 -3.123 -3.739 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.504 -3.606 -5.445 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.643 -4.848 -4.178 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.772 -3.219 -2.582 1.00 10.54 H new ATOM 0 HG22 VAL A 17 8.084 -4.945 -2.882 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.271 -3.724 -3.398 1.00 10.54 H new ATOM 287 N GLU A 18 9.907 -3.483 -6.313 1.00 7.29 N ATOM 288 CA GLU A 18 11.277 -3.015 -6.297 1.00 7.08 C ATOM 289 C GLU A 18 11.268 -1.640 -5.661 1.00 6.45 C ATOM 290 O GLU A 18 10.233 -0.954 -5.761 1.00 5.28 O ATOM 291 CB GLU A 18 11.832 -2.845 -7.759 1.00 10.28 C ATOM 292 CG GLU A 18 11.989 -4.118 -8.595 1.00 12.65 C ATOM 293 CD GLU A 18 12.880 -5.113 -7.908 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.966 -4.677 -7.414 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.590 -6.334 -7.949 1.00 14.33 O ATOM 0 H GLU A 18 9.269 -2.939 -6.894 1.00 7.29 H new ATOM 0 HA GLU A 18 11.897 -3.731 -5.758 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.169 -2.166 -8.296 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.805 -2.358 -7.697 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.010 -4.564 -8.771 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.405 -3.866 -9.571 1.00 12.65 H new ATOM 302 N PRO A 19 12.366 -1.100 -5.055 1.00 7.24 N ATOM 303 CA PRO A 19 12.271 0.050 -4.154 1.00 7.07 C ATOM 304 C PRO A 19 11.993 1.410 -4.905 1.00 6.65 C ATOM 305 O PRO A 19 11.425 2.352 -4.281 1.00 6.37 O ATOM 306 CB PRO A 19 13.588 0.004 -3.345 1.00 7.61 C ATOM 307 CG PRO A 19 14.566 -0.817 -4.246 1.00 8.16 C ATOM 308 CD PRO A 19 13.619 -1.864 -4.895 1.00 7.49 C ATOM 0 HA PRO A 19 11.407 -0.004 -3.491 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.971 1.006 -3.152 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.443 -0.474 -2.376 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.053 -0.191 -4.993 1.00 8.16 H new ATOM 0 HG3 PRO A 19 15.356 -1.290 -3.663 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.002 -2.221 -5.851 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.483 -2.739 -4.259 1.00 7.49 H new ATOM 316 N SER A 20 12.326 1.505 -6.193 1.00 6.80 N ATOM 317 CA SER A 20 12.148 2.673 -6.916 1.00 6.28 C ATOM 318 C SER A 20 10.856 2.812 -7.672 1.00 8.45 C ATOM 319 O SER A 20 10.543 3.760 -8.420 1.00 7.26 O ATOM 320 CB SER A 20 13.271 2.733 -7.970 1.00 8.57 C ATOM 321 OG SER A 20 13.467 1.571 -8.856 1.00 11.13 O ATOM 0 H SER A 20 12.729 0.738 -6.731 1.00 6.80 H new ATOM 0 HA SER A 20 12.151 3.470 -6.172 1.00 6.28 H new ATOM 0 HB2 SER A 20 13.088 3.603 -8.600 1.00 8.57 H new ATOM 0 HB3 SER A 20 14.209 2.911 -7.445 1.00 8.57 H new ATOM 0 HG SER A 20 14.209 1.750 -9.471 1.00 11.13 H new ATOM 327 N ASP A 21 9.941 1.847 -7.421 1.00 7.50 N ATOM 328 CA ASP A 21 8.641 1.792 -7.967 1.00 7.70 C ATOM 329 C ASP A 21 7.701 2.521 -6.973 1.00 7.08 C ATOM 330 O ASP A 21 8.197 2.941 -5.967 1.00 8.11 O ATOM 331 CB ASP A 21 8.163 0.341 -8.237 1.00 11.00 C ATOM 332 CG ASP A 21 6.976 0.261 -9.236 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.573 1.283 -9.816 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.486 -0.896 -9.364 1.00 14.36 O ATOM 0 H ASP A 21 10.138 1.065 -6.796 1.00 7.50 H new ATOM 0 HA ASP A 21 8.633 2.279 -8.942 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.997 -0.242 -8.627 1.00 11.00 H new ATOM 0 HB3 ASP A 21 7.867 -0.118 -7.294 1.00 11.00 H new ATOM 339 N THR A 22 6.403 2.809 -7.328 1.00 5.37 N ATOM 340 CA THR A 22 5.605 3.758 -6.541 1.00 6.01 C ATOM 341 C THR A 22 4.477 3.164 -5.745 1.00 8.01 C ATOM 342 O THR A 22 3.953 2.118 -6.054 1.00 8.11 O ATOM 343 CB THR A 22 5.043 4.944 -7.361 1.00 8.92 C ATOM 344 OG1 THR A 22 4.003 4.483 -8.213 1.00 10.22 O ATOM 345 CG2 THR A 22 6.176 5.466 -8.344 1.00 9.65 C ATOM 0 H THR A 22 5.920 2.403 -8.129 1.00 5.37 H new ATOM 0 HA THR A 22 6.354 4.119 -5.837 1.00 6.01 H new ATOM 0 HB THR A 22 4.696 5.711 -6.668 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.647 5.235 -8.731 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.793 6.303 -8.929 1.00 9.65 H new ATOM 0 HG22 THR A 22 7.039 5.793 -7.764 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.475 4.661 -9.015 1.00 9.65 H new ATOM 353 N ILE A 23 4.086 3.873 -4.647 1.00 8.32 N ATOM 354 CA ILE A 23 2.987 3.496 -3.780 1.00 9.92 C ATOM 355 C ILE A 23 1.660 3.303 -4.542 1.00 10.01 C ATOM 356 O ILE A 23 0.944 2.332 -4.282 1.00 8.71 O ATOM 357 CB ILE A 23 2.764 4.484 -2.675 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.995 4.859 -1.828 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.443 4.185 -1.916 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.565 3.717 -1.038 1.00 12.30 C ATOM 0 H ILE A 23 4.549 4.734 -4.356 1.00 8.32 H new ATOM 0 HA ILE A 23 3.289 2.540 -3.353 1.00 9.92 H new ATOM 0 HB ILE A 23 2.610 5.451 -3.154 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.769 5.254 -2.486 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.720 5.660 -1.142 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.307 4.917 -1.120 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.604 4.243 -2.609 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.489 3.185 -1.485 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.428 4.063 -0.469 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.808 3.335 -0.353 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.873 2.922 -1.718 1.00 12.30 H new ATOM 372 N GLU A 24 1.337 4.170 -5.525 1.00 9.54 N ATOM 373 CA GLU A 24 0.241 3.928 -6.450 1.00 11.81 C ATOM 374 C GLU A 24 0.427 2.668 -7.211 1.00 11.14 C ATOM 375 O GLU A 24 -0.568 1.931 -7.377 1.00 10.62 O ATOM 376 CB GLU A 24 0.051 5.072 -7.598 1.00 19.24 C ATOM 377 CG GLU A 24 -1.298 5.026 -8.315 1.00 27.76 C ATOM 378 CD GLU A 24 -1.450 6.073 -9.382 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.417 7.263 -9.070 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.677 5.735 -10.579 1.00 34.80 O ATOM 0 H GLU A 24 1.832 5.047 -5.688 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.626 3.907 -5.790 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.172 6.054 -7.140 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.846 4.965 -8.336 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.428 4.041 -8.764 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.094 5.149 -7.581 1.00 27.76 H new ATOM 387 N ASN A 25 1.573 2.378 -7.840 1.00 9.43 N ATOM 388 CA ASN A 25 1.767 1.186 -8.610 1.00 10.96 C ATOM 389 C ASN A 25 1.650 -0.152 -7.769 1.00 9.68 C ATOM 390 O ASN A 25 1.032 -1.054 -8.334 1.00 9.33 O ATOM 391 CB ASN A 25 3.130 1.228 -9.333 1.00 16.78 C ATOM 392 CG ASN A 25 3.146 2.422 -10.309 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.081 2.905 -10.748 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.389 2.797 -10.684 1.00 24.70 N ATOM 0 H ASN A 25 2.391 2.987 -7.816 1.00 9.43 H new ATOM 0 HA ASN A 25 0.953 1.168 -9.335 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.938 1.324 -8.608 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.297 0.297 -9.875 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.512 3.532 -11.381 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.205 2.345 -10.270 1.00 24.70 H new ATOM 401 N VAL A 26 1.897 -0.082 -6.438 1.00 6.52 N ATOM 402 CA VAL A 26 1.441 -1.025 -5.487 1.00 5.53 C ATOM 403 C VAL A 26 -0.077 -1.055 -5.297 1.00 4.42 C ATOM 404 O VAL A 26 -0.737 -2.089 -5.385 1.00 3.40 O ATOM 405 CB VAL A 26 2.102 -0.893 -4.130 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.665 -2.070 -3.197 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.630 -0.808 -4.268 1.00 8.12 C ATOM 0 H VAL A 26 2.441 0.673 -6.021 1.00 6.52 H new ATOM 0 HA VAL A 26 1.742 -1.972 -5.935 1.00 5.53 H new ATOM 0 HB VAL A 26 1.771 0.037 -3.669 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.147 -1.963 -2.225 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.583 -2.050 -3.069 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.960 -3.019 -3.646 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.080 -0.714 -3.280 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.002 -1.711 -4.752 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.893 0.061 -4.871 1.00 8.12 H new ATOM 417 N LYS A 27 -0.726 0.139 -5.151 1.00 2.64 N ATOM 418 CA LYS A 27 -2.199 0.209 -5.062 1.00 4.14 C ATOM 419 C LYS A 27 -2.867 -0.419 -6.231 1.00 5.58 C ATOM 420 O LYS A 27 -3.886 -1.078 -6.029 1.00 4.11 O ATOM 421 CB LYS A 27 -2.746 1.659 -4.747 1.00 3.97 C ATOM 422 CG LYS A 27 -2.310 2.160 -3.351 1.00 7.45 C ATOM 423 CD LYS A 27 -2.662 3.652 -3.141 1.00 9.02 C ATOM 424 CE LYS A 27 -2.682 3.946 -1.612 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.468 5.205 -1.409 1.00 15.47 N ATOM 0 H LYS A 27 -0.255 1.042 -5.094 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.469 -0.390 -4.193 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.388 2.353 -5.508 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.834 1.655 -4.806 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.796 1.560 -2.581 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.235 2.020 -3.234 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -1.930 4.287 -3.639 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.633 3.878 -3.583 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.136 3.118 -1.068 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.668 4.061 -1.230 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.000 5.795 -0.692 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.522 5.729 -2.306 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.428 4.967 -1.088 1.00 15.47 H new ATOM 439 N ALA A 28 -2.336 -0.285 -7.466 1.00 6.61 N ATOM 440 CA ALA A 28 -2.907 -0.942 -8.669 1.00 7.74 C ATOM 441 C ALA A 28 -2.902 -2.511 -8.614 1.00 9.17 C ATOM 442 O ALA A 28 -3.835 -3.189 -8.949 1.00 11.45 O ATOM 443 CB ALA A 28 -2.079 -0.695 -9.950 1.00 7.68 C ATOM 0 H ALA A 28 -1.506 0.276 -7.660 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.908 -0.512 -8.687 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.551 -1.202 -10.792 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.031 0.375 -10.152 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.070 -1.083 -9.812 1.00 7.68 H new ATOM 449 N LYS A 29 -1.798 -3.038 -8.104 1.00 8.96 N ATOM 450 CA LYS A 29 -1.518 -4.457 -7.855 1.00 7.90 C ATOM 451 C LYS A 29 -2.332 -4.948 -6.682 1.00 6.92 C ATOM 452 O LYS A 29 -2.825 -6.122 -6.689 1.00 6.87 O ATOM 453 CB LYS A 29 -0.020 -4.613 -7.712 1.00 10.28 C ATOM 454 CG LYS A 29 0.555 -6.044 -7.654 1.00 14.94 C ATOM 455 CD LYS A 29 2.034 -6.013 -7.856 1.00 19.69 C ATOM 456 CE LYS A 29 2.649 -7.374 -7.850 1.00 22.63 C ATOM 457 NZ LYS A 29 2.028 -8.181 -8.918 1.00 24.98 N ATOM 0 H LYS A 29 -1.013 -2.447 -7.831 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.826 -5.094 -8.685 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.451 -4.097 -8.549 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.285 -4.093 -6.804 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.321 -6.499 -6.691 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.089 -6.663 -8.421 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.256 -5.523 -8.804 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.490 -5.410 -7.071 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.725 -7.303 -8.008 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.500 -7.851 -6.881 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 2.649 -8.981 -9.154 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 1.109 -8.541 -8.591 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 1.888 -7.590 -9.763 1.00 24.98 H new ATOM 471 N ILE A 30 -2.633 -4.121 -5.606 1.00 4.57 N ATOM 472 CA ILE A 30 -3.690 -4.361 -4.590 1.00 5.58 C ATOM 473 C ILE A 30 -5.040 -4.301 -5.254 1.00 7.26 C ATOM 474 O ILE A 30 -5.839 -5.196 -4.937 1.00 9.46 O ATOM 475 CB ILE A 30 -3.588 -3.473 -3.370 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.177 -3.609 -2.719 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.825 -3.666 -2.472 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.823 -2.586 -1.645 1.00 2.00 C ATOM 0 H ILE A 30 -2.123 -3.254 -5.437 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.541 -5.362 -4.186 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.633 -2.415 -3.626 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.097 -4.604 -2.282 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.429 -3.547 -3.509 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.743 -3.023 -1.596 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.724 -3.406 -3.030 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.885 -4.707 -2.153 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.819 -2.785 -1.270 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.859 -1.584 -2.071 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.538 -2.657 -0.825 1.00 2.00 H new ATOM 490 N GLN A 31 -5.389 -3.386 -6.157 1.00 7.06 N ATOM 491 CA GLN A 31 -6.630 -3.486 -6.904 1.00 8.67 C ATOM 492 C GLN A 31 -6.747 -4.761 -7.706 1.00 10.90 C ATOM 493 O GLN A 31 -7.743 -5.454 -7.634 1.00 9.63 O ATOM 494 CB GLN A 31 -6.781 -2.313 -7.914 1.00 9.12 C ATOM 495 CG GLN A 31 -8.123 -2.439 -8.758 1.00 10.76 C ATOM 496 CD GLN A 31 -8.429 -1.188 -9.609 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.352 -0.438 -9.419 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.578 -0.900 -10.641 1.00 14.76 N ATOM 0 H GLN A 31 -4.825 -2.568 -6.385 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.409 -3.462 -6.142 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.776 -1.365 -7.376 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.925 -2.300 -8.589 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.052 -3.307 -9.413 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.956 -2.620 -8.078 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.785 -1.511 -10.833 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.737 -0.074 -11.218 1.00 14.76 H new ATOM 507 N ASP A 32 -5.672 -5.167 -8.361 1.00 10.93 N ATOM 508 CA ASP A 32 -5.542 -6.524 -8.897 1.00 14.01 C ATOM 509 C ASP A 32 -5.710 -7.717 -7.903 1.00 14.04 C ATOM 510 O ASP A 32 -6.340 -8.680 -8.206 1.00 13.39 O ATOM 511 CB ASP A 32 -4.188 -6.680 -9.794 1.00 18.01 C ATOM 512 CG ASP A 32 -4.048 -8.000 -10.495 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.913 -8.354 -11.368 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.104 -8.772 -10.094 1.00 25.17 O ATOM 0 H ASP A 32 -4.863 -4.572 -8.539 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.426 -6.617 -9.528 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.169 -5.885 -10.539 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.322 -6.533 -9.148 1.00 18.01 H new ATOM 519 N LYS A 33 -5.249 -7.675 -6.680 1.00 14.22 N ATOM 520 CA LYS A 33 -5.492 -8.851 -5.838 1.00 14.00 C ATOM 521 C LYS A 33 -6.888 -8.774 -5.177 1.00 12.37 C ATOM 522 O LYS A 33 -7.722 -9.689 -5.271 1.00 12.17 O ATOM 523 CB LYS A 33 -4.469 -8.927 -4.669 1.00 18.62 C ATOM 524 CG LYS A 33 -4.542 -10.282 -3.826 1.00 24.00 C ATOM 525 CD LYS A 33 -3.291 -11.152 -4.113 1.00 27.61 C ATOM 526 CE LYS A 33 -2.737 -11.263 -5.521 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.979 -12.458 -5.743 1.00 30.06 N ATOM 0 H LYS A 33 -4.736 -6.904 -6.253 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.406 -9.719 -6.492 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.463 -8.817 -5.073 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.637 -8.085 -3.998 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.601 -10.055 -2.762 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -5.446 -10.833 -4.085 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.487 -10.778 -3.479 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.518 -12.163 -3.776 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -3.563 -11.228 -6.232 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.105 -10.398 -5.724 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -1.630 -12.471 -6.723 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.172 -12.484 -5.088 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.584 -13.288 -5.580 1.00 30.06 H new ATOM 541 N GLU A 34 -7.228 -7.600 -4.581 1.00 10.11 N ATOM 542 CA GLU A 34 -8.484 -7.452 -3.808 1.00 10.07 C ATOM 543 C GLU A 34 -9.613 -6.700 -4.477 1.00 9.32 C ATOM 544 O GLU A 34 -10.731 -6.790 -4.010 1.00 11.61 O ATOM 545 CB GLU A 34 -8.146 -6.701 -2.521 1.00 14.77 C ATOM 546 CG GLU A 34 -7.201 -7.413 -1.637 1.00 18.75 C ATOM 547 CD GLU A 34 -7.770 -8.792 -1.335 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.931 -8.907 -0.857 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.076 -9.806 -1.573 1.00 25.19 O ATOM 0 H GLU A 34 -6.657 -6.756 -4.621 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.852 -8.468 -3.669 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.723 -5.730 -2.780 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.068 -6.511 -1.971 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.226 -7.502 -2.117 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.051 -6.854 -0.713 1.00 18.75 H new ATOM 556 N GLY A 35 -9.431 -5.999 -5.586 1.00 7.22 N ATOM 557 CA GLY A 35 -10.469 -5.327 -6.306 1.00 6.29 C ATOM 558 C GLY A 35 -10.729 -3.908 -5.979 1.00 6.93 C ATOM 559 O GLY A 35 -11.539 -3.285 -6.659 1.00 7.41 O ATOM 0 H GLY A 35 -8.513 -5.886 -6.016 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.233 -5.388 -7.368 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.395 -5.881 -6.153 1.00 6.29 H new ATOM 563 N ILE A 36 -10.075 -3.279 -5.033 1.00 5.86 N ATOM 564 CA ILE A 36 -10.384 -2.012 -4.520 1.00 6.07 C ATOM 565 C ILE A 36 -9.723 -0.946 -5.349 1.00 6.36 C ATOM 566 O ILE A 36 -8.478 -1.046 -5.640 1.00 6.18 O ATOM 567 CB ILE A 36 -9.839 -1.844 -3.092 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.310 -3.016 -2.180 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.157 -0.455 -2.489 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.394 -3.387 -1.019 1.00 9.49 C ATOM 0 H ILE A 36 -9.256 -3.689 -4.584 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.470 -1.920 -4.532 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.752 -1.890 -3.151 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.288 -2.760 -1.774 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.445 -3.900 -2.803 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.748 -0.394 -1.480 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.710 0.322 -3.109 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.237 -0.313 -2.452 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.831 -4.215 -0.461 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.419 -3.685 -1.405 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.276 -2.527 -0.360 1.00 9.49 H new ATOM 582 N PRO A 37 -10.432 0.102 -5.839 1.00 8.65 N ATOM 583 CA PRO A 37 -9.802 1.236 -6.621 1.00 9.18 C ATOM 584 C PRO A 37 -8.653 1.949 -5.879 1.00 9.85 C ATOM 585 O PRO A 37 -8.716 1.921 -4.620 1.00 8.51 O ATOM 586 CB PRO A 37 -10.978 2.186 -6.864 1.00 11.42 C ATOM 587 CG PRO A 37 -12.118 1.260 -6.915 1.00 9.27 C ATOM 588 CD PRO A 37 -11.884 0.307 -5.746 1.00 8.33 C ATOM 0 HA PRO A 37 -9.325 0.873 -7.532 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.083 2.918 -6.063 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.865 2.745 -7.793 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.065 1.790 -6.813 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.153 0.724 -7.864 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.179 0.744 -4.792 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.440 -0.624 -5.855 1.00 8.33 H new ATOM 596 N PRO A 38 -7.629 2.474 -6.468 1.00 8.71 N ATOM 597 CA PRO A 38 -6.442 2.946 -5.759 1.00 9.08 C ATOM 598 C PRO A 38 -6.720 3.968 -4.734 1.00 9.28 C ATOM 599 O PRO A 38 -6.148 3.974 -3.619 1.00 6.50 O ATOM 600 CB PRO A 38 -5.544 3.458 -6.908 1.00 10.31 C ATOM 601 CG PRO A 38 -5.766 2.410 -7.935 1.00 10.81 C ATOM 602 CD PRO A 38 -7.291 2.234 -7.875 1.00 12.00 C ATOM 0 HA PRO A 38 -5.973 2.163 -5.164 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.845 4.446 -7.256 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.497 3.529 -6.612 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.429 2.726 -8.922 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.238 1.486 -7.698 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.799 2.940 -8.532 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.589 1.234 -8.191 1.00 12.00 H new ATOM 610 N ASP A 39 -7.640 4.913 -5.011 1.00 11.20 N ATOM 611 CA ASP A 39 -8.052 6.042 -4.221 1.00 14.96 C ATOM 612 C ASP A 39 -8.946 5.690 -3.073 1.00 13.99 C ATOM 613 O ASP A 39 -9.125 6.437 -2.106 1.00 13.75 O ATOM 614 CB ASP A 39 -8.757 7.065 -5.172 1.00 24.16 C ATOM 615 CG ASP A 39 -7.769 7.724 -6.066 1.00 31.06 C ATOM 616 OD1 ASP A 39 -6.722 8.232 -5.556 1.00 34.22 O ATOM 617 OD2 ASP A 39 -7.952 7.729 -7.296 1.00 35.55 O ATOM 0 H ASP A 39 -8.154 4.881 -5.891 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.160 6.471 -3.764 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.510 6.552 -5.770 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -9.278 7.818 -4.581 1.00 24.16 H new ATOM 622 N GLN A 40 -9.522 4.504 -3.099 1.00 11.60 N ATOM 623 CA GLN A 40 -10.256 3.901 -1.945 1.00 10.76 C ATOM 624 C GLN A 40 -9.362 3.143 -1.052 1.00 8.01 C ATOM 625 O GLN A 40 -9.810 2.696 0.016 1.00 8.96 O ATOM 626 CB GLN A 40 -11.393 2.982 -2.369 1.00 11.14 C ATOM 627 CG GLN A 40 -12.563 3.699 -3.055 1.00 14.85 C ATOM 628 CD GLN A 40 -13.769 2.771 -2.992 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.366 2.418 -4.030 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.278 2.479 -1.739 1.00 18.16 N ATOM 0 H GLN A 40 -9.507 3.903 -3.923 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.675 4.755 -1.414 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -10.999 2.225 -3.047 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.768 2.459 -1.490 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.780 4.643 -2.556 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.314 3.935 -4.090 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.775 2.776 -0.903 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.156 1.967 -1.652 1.00 18.16 H new ATOM 639 N GLN A 41 -8.085 3.200 -1.393 1.00 6.52 N ATOM 640 CA GLN A 41 -7.112 2.586 -0.477 1.00 3.87 C ATOM 641 C GLN A 41 -6.297 3.561 0.399 1.00 4.79 C ATOM 642 O GLN A 41 -5.672 4.512 -0.125 1.00 6.34 O ATOM 643 CB GLN A 41 -6.079 1.746 -1.209 1.00 4.20 C ATOM 644 CG GLN A 41 -6.753 0.680 -2.075 1.00 3.20 C ATOM 645 CD GLN A 41 -5.721 -0.127 -2.864 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.533 -0.278 -2.550 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.143 -0.653 -4.024 1.00 7.13 N ATOM 0 H GLN A 41 -7.706 3.632 -2.236 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.764 1.993 0.164 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.459 2.389 -1.834 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.416 1.268 -0.488 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.336 0.010 -1.443 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.451 1.156 -2.764 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.116 -0.545 -4.309 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.490 -1.161 -4.621 1.00 7.13 H new ATOM 656 N ARG A 42 -6.424 3.365 1.726 1.00 5.73 N ATOM 657 CA ARG A 42 -5.547 4.068 2.671 1.00 6.97 C ATOM 658 C ARG A 42 -4.555 3.138 3.221 1.00 7.15 C ATOM 659 O ARG A 42 -4.875 2.117 3.852 1.00 7.33 O ATOM 660 CB ARG A 42 -6.438 4.635 3.829 1.00 13.23 C ATOM 661 CG ARG A 42 -5.684 5.480 4.911 1.00 21.27 C ATOM 662 CD ARG A 42 -6.529 6.432 5.720 1.00 26.14 C ATOM 663 NE ARG A 42 -6.868 7.464 4.740 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.515 8.530 5.142 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.922 8.727 6.396 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.811 9.505 4.270 1.00 36.39 N ATOM 0 H ARG A 42 -7.108 2.742 2.156 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.020 4.877 2.165 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.221 5.254 3.391 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.932 3.800 4.325 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.188 4.794 5.598 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.902 6.054 4.414 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.418 5.945 6.121 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.980 6.842 6.568 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.605 7.355 3.760 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.733 8.023 7.110 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.422 9.581 6.642 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.532 9.417 3.293 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.315 10.334 4.584 1.00 36.39 H new ATOM 680 N LEU A 43 -3.234 3.444 2.984 1.00 4.65 N ATOM 681 CA LEU A 43 -2.085 2.742 3.501 1.00 3.51 C ATOM 682 C LEU A 43 -1.454 3.555 4.636 1.00 5.56 C ATOM 683 O LEU A 43 -1.270 4.777 4.554 1.00 4.19 O ATOM 684 CB LEU A 43 -0.965 2.416 2.523 1.00 3.74 C ATOM 685 CG LEU A 43 -1.329 1.325 1.479 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.236 1.082 0.433 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.624 -0.022 2.139 1.00 6.41 C ATOM 0 H LEU A 43 -2.968 4.232 2.394 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.503 1.784 3.811 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.681 3.327 1.996 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.091 2.088 3.085 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.216 1.721 0.984 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.562 0.307 -0.261 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.046 2.004 -0.116 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.679 0.761 0.931 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.874 -0.756 1.373 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.745 -0.358 2.690 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.464 0.085 2.826 1.00 6.41 H new ATOM 699 N ILE A 44 -1.182 2.855 5.764 1.00 4.58 N ATOM 700 CA ILE A 44 -0.356 3.323 6.846 1.00 5.55 C ATOM 701 C ILE A 44 0.877 2.434 7.071 1.00 5.46 C ATOM 702 O ILE A 44 0.834 1.182 7.090 1.00 6.04 O ATOM 703 CB ILE A 44 -1.072 3.436 8.194 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.453 4.180 8.097 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.196 4.208 9.239 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.640 3.251 7.915 1.00 13.90 C ATOM 0 H ILE A 44 -1.556 1.920 5.927 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.068 4.321 6.515 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.243 2.407 8.512 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.601 4.770 9.001 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.420 4.880 7.262 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.732 4.272 10.186 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.744 3.677 9.389 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.010 5.213 8.870 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.556 3.839 7.857 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.517 2.679 6.996 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.701 2.568 8.762 1.00 13.90 H new ATOM 718 N PHE A 45 2.049 3.058 7.236 1.00 6.75 N ATOM 719 CA PHE A 45 3.234 2.298 7.557 1.00 4.70 C ATOM 720 C PHE A 45 4.151 3.256 8.319 1.00 6.34 C ATOM 721 O PHE A 45 4.314 4.402 7.930 1.00 5.45 O ATOM 722 CB PHE A 45 3.969 1.793 6.299 1.00 5.51 C ATOM 723 CG PHE A 45 5.452 1.457 6.387 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.836 0.309 7.040 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.390 2.318 5.880 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.201 0.111 7.348 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.780 2.064 6.028 1.00 6.64 C ATOM 728 CZ PHE A 45 8.185 0.993 6.772 1.00 6.84 C ATOM 0 H PHE A 45 2.189 4.065 7.152 1.00 6.75 H new ATOM 0 HA PHE A 45 2.961 1.415 8.135 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.450 0.899 5.953 1.00 5.51 H new ATOM 0 HB3 PHE A 45 3.850 2.550 5.524 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.102 -0.434 7.315 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.066 3.206 5.358 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.503 -0.690 8.006 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.507 2.710 5.558 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.237 0.808 6.928 1.00 6.84 H new ATOM 738 N ALA A 46 4.782 2.771 9.436 1.00 6.53 N ATOM 739 CA ALA A 46 5.643 3.524 10.306 1.00 7.15 C ATOM 740 C ALA A 46 4.907 4.705 10.898 1.00 9.00 C ATOM 741 O ALA A 46 5.538 5.745 11.242 1.00 11.15 O ATOM 742 CB ALA A 46 6.938 3.920 9.542 1.00 8.99 C ATOM 0 H ALA A 46 4.677 1.802 9.735 1.00 6.53 H new ATOM 0 HA ALA A 46 5.947 2.909 11.153 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.590 4.491 10.203 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.455 3.019 9.211 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.678 4.528 8.675 1.00 8.99 H new ATOM 748 N GLY A 47 3.579 4.629 11.113 1.00 9.35 N ATOM 749 CA GLY A 47 2.864 5.820 11.541 1.00 11.68 C ATOM 750 C GLY A 47 2.485 6.772 10.409 1.00 11.14 C ATOM 751 O GLY A 47 1.765 7.743 10.736 1.00 13.93 O ATOM 0 H GLY A 47 3.011 3.789 11.000 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.956 5.516 12.062 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.480 6.359 12.261 1.00 11.68 H new ATOM 755 N LYS A 48 2.839 6.584 9.128 1.00 10.47 N ATOM 756 CA LYS A 48 2.660 7.632 8.113 1.00 8.82 C ATOM 757 C LYS A 48 1.633 7.189 7.021 1.00 7.68 C ATOM 758 O LYS A 48 1.642 6.039 6.491 1.00 6.47 O ATOM 759 CB LYS A 48 3.904 7.861 7.236 1.00 9.74 C ATOM 760 CG LYS A 48 5.050 8.652 7.970 1.00 14.14 C ATOM 761 CD LYS A 48 6.342 8.763 7.150 1.00 16.32 C ATOM 762 CE LYS A 48 7.595 9.370 7.868 1.00 20.04 C ATOM 763 NZ LYS A 48 8.625 8.800 7.019 1.00 23.92 N ATOM 0 H LYS A 48 3.249 5.720 8.772 1.00 10.47 H new ATOM 0 HA LYS A 48 2.380 8.502 8.706 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.291 6.896 6.909 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.612 8.408 6.340 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.693 9.654 8.208 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.272 8.159 8.917 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.605 7.766 6.797 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.132 9.368 6.268 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.598 10.460 7.864 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.681 9.055 8.908 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.542 9.235 7.246 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.679 7.774 7.180 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.393 8.982 6.022 1.00 23.92 H new ATOM 777 N GLN A 49 0.714 8.078 6.652 1.00 8.89 N ATOM 778 CA GLN A 49 -0.301 7.724 5.712 1.00 7.18 C ATOM 779 C GLN A 49 0.292 7.869 4.335 1.00 8.23 C ATOM 780 O GLN A 49 0.374 9.001 3.842 1.00 9.70 O ATOM 781 CB GLN A 49 -1.510 8.686 5.997 1.00 11.67 C ATOM 782 CG GLN A 49 -2.825 8.263 5.322 1.00 15.82 C ATOM 783 CD GLN A 49 -3.925 9.193 5.660 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.389 9.200 6.813 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.339 10.031 4.690 1.00 20.67 N ATOM 0 H GLN A 49 0.666 9.037 6.996 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.660 6.698 5.792 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.669 8.742 7.074 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.248 9.689 5.661 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.689 8.235 4.241 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.090 7.253 5.636 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.922 9.981 3.760 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.069 10.716 4.885 1.00 20.67 H new ATOM 794 N LEU A 50 0.684 6.723 3.710 1.00 6.51 N ATOM 795 CA LEU A 50 1.421 6.758 2.457 1.00 7.41 C ATOM 796 C LEU A 50 0.789 7.275 1.179 1.00 8.27 C ATOM 797 O LEU A 50 -0.257 6.905 0.614 1.00 8.34 O ATOM 798 CB LEU A 50 1.855 5.328 2.044 1.00 7.13 C ATOM 799 CG LEU A 50 2.506 4.466 3.165 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.701 3.088 2.529 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.904 4.994 3.611 1.00 9.11 C ATOM 0 H LEU A 50 0.495 5.785 4.064 1.00 6.51 H new ATOM 0 HA LEU A 50 2.186 7.477 2.751 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.980 4.798 1.666 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.561 5.408 1.217 1.00 7.13 H new ATOM 0 HG LEU A 50 1.873 4.475 4.053 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.157 2.414 3.254 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.734 2.689 2.221 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.350 3.178 1.658 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.303 4.350 4.394 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.583 4.992 2.758 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.804 6.010 3.993 1.00 9.11 H new ATOM 813 N GLU A 51 1.365 8.409 0.687 1.00 9.43 N ATOM 814 CA GLU A 51 0.823 9.233 -0.398 1.00 11.90 C ATOM 815 C GLU A 51 1.224 8.545 -1.700 1.00 11.49 C ATOM 816 O GLU A 51 2.331 8.142 -1.971 1.00 9.88 O ATOM 817 CB GLU A 51 1.377 10.647 -0.268 1.00 16.56 C ATOM 818 CG GLU A 51 0.641 11.609 -1.213 1.00 26.06 C ATOM 819 CD GLU A 51 1.267 12.955 -1.242 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.888 13.874 -0.450 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.084 13.233 -2.154 1.00 32.13 O ATOM 0 H GLU A 51 2.244 8.773 1.055 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.263 9.326 -0.368 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.273 10.990 0.761 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.442 10.648 -0.498 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.634 11.192 -2.220 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.399 11.700 -0.898 1.00 26.06 H new ATOM 828 N ASP A 52 0.311 8.445 -2.614 1.00 12.71 N ATOM 829 CA ASP A 52 0.281 7.585 -3.743 1.00 16.56 C ATOM 830 C ASP A 52 1.415 7.774 -4.788 1.00 15.83 C ATOM 831 O ASP A 52 2.043 6.790 -5.169 1.00 17.21 O ATOM 832 CB ASP A 52 -1.108 7.759 -4.450 1.00 21.05 C ATOM 833 CG ASP A 52 -2.275 7.709 -3.521 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.390 8.724 -2.716 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.097 6.770 -3.496 1.00 25.82 O ATOM 0 H ASP A 52 -0.522 9.032 -2.577 1.00 12.71 H new ATOM 0 HA ASP A 52 0.442 6.581 -3.350 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.118 8.713 -4.978 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.222 6.978 -5.201 1.00 21.05 H new ATOM 840 N GLY A 53 1.740 9.016 -5.171 1.00 15.00 N ATOM 841 CA GLY A 53 2.768 9.258 -6.197 1.00 11.77 C ATOM 842 C GLY A 53 4.144 9.626 -5.668 1.00 11.10 C ATOM 843 O GLY A 53 4.672 10.680 -5.949 1.00 11.25 O ATOM 0 H GLY A 53 1.313 9.861 -4.792 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.861 8.363 -6.812 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.423 10.059 -6.851 1.00 11.77 H new ATOM 847 N ARG A 54 4.786 8.643 -4.998 1.00 8.53 N ATOM 848 CA ARG A 54 6.128 8.632 -4.446 1.00 9.05 C ATOM 849 C ARG A 54 6.613 7.234 -4.481 1.00 8.96 C ATOM 850 O ARG A 54 5.806 6.311 -4.660 1.00 11.60 O ATOM 851 CB ARG A 54 6.060 9.071 -2.986 1.00 7.97 C ATOM 852 CG ARG A 54 5.548 10.536 -2.808 1.00 9.62 C ATOM 853 CD ARG A 54 5.515 11.015 -1.372 1.00 12.20 C ATOM 854 NE ARG A 54 4.769 12.315 -1.506 1.00 18.23 N ATOM 855 CZ ARG A 54 5.279 13.546 -1.463 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.593 13.830 -1.463 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.357 14.512 -1.408 1.00 23.38 N ATOM 0 H ARG A 54 4.316 7.755 -4.821 1.00 8.53 H new ATOM 0 HA ARG A 54 6.783 9.295 -5.011 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.403 8.394 -2.440 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.051 8.982 -2.540 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.186 11.204 -3.387 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.544 10.611 -3.227 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.000 10.312 -0.717 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.516 11.157 -0.964 1.00 12.20 H new ATOM 0 HE ARG A 54 3.761 12.247 -1.645 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.278 13.075 -1.498 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.905 14.800 -1.428 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.366 14.271 -1.402 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.645 15.490 -1.372 1.00 23.38 H new ATOM 871 N THR A 55 7.906 7.063 -4.279 1.00 9.05 N ATOM 872 CA THR A 55 8.566 5.750 -4.305 1.00 9.03 C ATOM 873 C THR A 55 8.322 4.968 -2.967 1.00 8.15 C ATOM 874 O THR A 55 7.970 5.460 -1.911 1.00 5.91 O ATOM 875 CB THR A 55 9.979 5.630 -4.765 1.00 11.15 C ATOM 876 OG1 THR A 55 10.918 6.310 -3.912 1.00 11.95 O ATOM 877 CG2 THR A 55 10.086 6.305 -6.136 1.00 11.71 C ATOM 0 H THR A 55 8.545 7.835 -4.089 1.00 9.05 H new ATOM 0 HA THR A 55 8.053 5.280 -5.144 1.00 9.03 H new ATOM 0 HB THR A 55 10.220 4.567 -4.772 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.744 5.786 -3.852 1.00 11.95 H new ATOM 0 HG21 THR A 55 11.111 6.232 -6.498 1.00 11.71 H new ATOM 0 HG22 THR A 55 9.417 5.809 -6.839 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.806 7.355 -6.048 1.00 11.71 H new ATOM 885 N LEU A 56 8.686 3.677 -3.006 1.00 6.91 N ATOM 886 CA LEU A 56 8.955 2.837 -1.849 1.00 8.29 C ATOM 887 C LEU A 56 10.250 3.327 -1.121 1.00 8.05 C ATOM 888 O LEU A 56 10.321 3.395 0.106 1.00 10.17 O ATOM 889 CB LEU A 56 9.103 1.361 -2.204 1.00 6.60 C ATOM 890 CG LEU A 56 7.728 0.677 -2.308 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.653 1.158 -3.288 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.859 -0.861 -2.615 1.00 8.64 C ATOM 0 H LEU A 56 8.803 3.177 -3.887 1.00 6.91 H new ATOM 0 HA LEU A 56 8.090 2.927 -1.192 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.634 1.263 -3.151 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.706 0.860 -1.447 1.00 6.60 H new ATOM 0 HG LEU A 56 7.373 0.960 -1.317 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.766 0.532 -3.191 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.393 2.192 -3.064 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.034 1.092 -4.307 1.00 9.85 H new ATOM 0 HD21 LEU A 56 6.866 -1.305 -2.680 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.381 -1.000 -3.562 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.421 -1.345 -1.816 1.00 8.64 H new ATOM 904 N SER A 57 11.283 3.724 -1.880 1.00 8.92 N ATOM 905 CA SER A 57 12.575 4.194 -1.325 1.00 9.00 C ATOM 906 C SER A 57 12.519 5.467 -0.534 1.00 9.44 C ATOM 907 O SER A 57 13.028 5.494 0.586 1.00 10.91 O ATOM 908 CB SER A 57 13.736 4.379 -2.376 1.00 10.32 C ATOM 909 OG SER A 57 13.431 5.144 -3.527 1.00 13.59 O ATOM 0 H SER A 57 11.252 3.731 -2.900 1.00 8.92 H new ATOM 0 HA SER A 57 12.797 3.357 -0.663 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.582 4.845 -1.871 1.00 10.32 H new ATOM 0 HB3 SER A 57 14.063 3.391 -2.700 1.00 10.32 H new ATOM 0 HG SER A 57 14.221 5.194 -4.105 1.00 13.59 H new ATOM 915 N ASP A 58 11.774 6.492 -1.087 1.00 9.11 N ATOM 916 CA ASP A 58 11.526 7.698 -0.354 1.00 7.91 C ATOM 917 C ASP A 58 10.791 7.517 1.005 1.00 9.12 C ATOM 918 O ASP A 58 10.981 8.324 1.942 1.00 8.61 O ATOM 919 CB ASP A 58 10.719 8.658 -1.224 1.00 8.41 C ATOM 920 CG ASP A 58 11.021 10.048 -0.718 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.225 10.461 -0.630 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.982 10.659 -0.303 1.00 10.05 O ATOM 0 H ASP A 58 11.363 6.466 -2.020 1.00 9.11 H new ATOM 0 HA ASP A 58 12.512 8.090 -0.106 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.997 8.558 -2.273 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.653 8.442 -1.154 1.00 8.41 H new ATOM 927 N TYR A 59 9.905 6.487 1.101 1.00 7.97 N ATOM 928 CA TYR A 59 9.232 6.110 2.346 1.00 8.45 C ATOM 929 C TYR A 59 9.954 5.124 3.284 1.00 10.98 C ATOM 930 O TYR A 59 9.503 4.835 4.381 1.00 12.95 O ATOM 931 CB TYR A 59 7.880 5.533 1.954 1.00 7.94 C ATOM 932 CG TYR A 59 6.872 6.637 1.830 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.424 7.243 3.044 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.292 6.999 0.627 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.399 8.174 3.028 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.171 7.878 0.607 1.00 6.52 C ATOM 937 CZ TYR A 59 4.739 8.456 1.819 1.00 6.76 C ATOM 938 OH TYR A 59 3.785 9.447 1.715 1.00 7.63 O ATOM 0 H TYR A 59 9.647 5.902 0.306 1.00 7.97 H new ATOM 0 HA TYR A 59 9.185 7.021 2.943 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.964 4.997 1.009 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.552 4.811 2.702 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.888 6.973 3.981 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.690 6.614 -0.300 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.109 8.680 3.937 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.661 8.098 -0.319 1.00 6.52 H new ATOM 0 HH TYR A 59 4.188 10.249 1.322 1.00 7.63 H new ATOM 948 N ASN A 60 11.153 4.762 2.835 1.00 12.38 N ATOM 949 CA ASN A 60 11.993 3.811 3.577 1.00 13.94 C ATOM 950 C ASN A 60 11.357 2.444 3.783 1.00 14.16 C ATOM 951 O ASN A 60 11.462 1.770 4.788 1.00 14.26 O ATOM 952 CB ASN A 60 12.483 4.263 4.984 1.00 19.23 C ATOM 953 CG ASN A 60 13.349 5.475 4.701 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.255 5.411 3.904 1.00 25.45 O ATOM 955 ND2 ASN A 60 12.958 6.633 5.287 1.00 24.09 N ATOM 0 H ASN A 60 11.567 5.106 1.969 1.00 12.38 H new ATOM 0 HA ASN A 60 12.847 3.762 2.901 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.646 4.514 5.636 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.049 3.475 5.481 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.435 7.506 5.061 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.186 6.632 5.954 1.00 24.09 H new ATOM 962 N ILE A 61 10.673 1.964 2.754 1.00 11.08 N ATOM 963 CA ILE A 61 10.029 0.672 2.773 1.00 11.78 C ATOM 964 C ILE A 61 11.011 -0.371 2.290 1.00 13.74 C ATOM 965 O ILE A 61 11.506 -0.265 1.182 1.00 14.60 O ATOM 966 CB ILE A 61 8.737 0.664 1.878 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.667 1.583 2.476 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.176 -0.719 1.699 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.620 2.041 1.441 1.00 11.42 C ATOM 0 H ILE A 61 10.552 2.471 1.877 1.00 11.08 H new ATOM 0 HA ILE A 61 9.720 0.446 3.793 1.00 11.78 H new ATOM 0 HB ILE A 61 9.029 1.033 0.895 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.162 1.062 3.290 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.149 2.459 2.909 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.285 -0.672 1.074 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.921 -1.355 1.221 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.915 -1.134 2.672 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.889 2.689 1.925 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.116 2.588 0.639 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.113 1.170 1.026 1.00 11.42 H new ATOM 981 N GLN A 62 11.287 -1.379 3.087 1.00 13.97 N ATOM 982 CA GLN A 62 12.391 -2.290 2.914 1.00 15.52 C ATOM 983 C GLN A 62 11.876 -3.692 2.767 1.00 13.94 C ATOM 984 O GLN A 62 10.698 -3.966 2.915 1.00 12.15 O ATOM 985 CB GLN A 62 13.370 -2.271 4.053 1.00 19.53 C ATOM 986 CG GLN A 62 14.077 -0.895 4.336 1.00 26.38 C ATOM 987 CD GLN A 62 15.156 -1.035 5.509 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.688 -0.971 6.646 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.495 -1.142 5.271 1.00 32.71 N ATOM 0 H GLN A 62 10.722 -1.593 3.909 1.00 13.97 H new ATOM 0 HA GLN A 62 12.916 -1.958 2.018 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.849 -2.581 4.959 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.139 -3.018 3.856 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.565 -0.540 3.429 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.331 -0.149 4.610 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.840 -1.192 4.313 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.151 -1.172 6.052 1.00 32.71 H new ATOM 998 N LYS A 63 12.719 -4.712 2.530 1.00 11.73 N ATOM 999 CA LYS A 63 12.209 -6.083 2.288 1.00 11.97 C ATOM 1000 C LYS A 63 11.424 -6.654 3.463 1.00 10.41 C ATOM 1001 O LYS A 63 11.723 -6.397 4.598 1.00 9.59 O ATOM 1002 CB LYS A 63 13.322 -7.119 1.878 1.00 13.73 C ATOM 1003 CG LYS A 63 14.465 -7.123 2.923 1.00 16.98 C ATOM 1004 CD LYS A 63 15.474 -8.220 2.589 1.00 20.19 C ATOM 1005 CE LYS A 63 16.671 -8.432 3.526 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.544 -7.257 3.351 1.00 25.97 N ATOM 0 H LYS A 63 13.735 -4.623 2.500 1.00 11.73 H new ATOM 0 HA LYS A 63 11.536 -5.948 1.441 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.889 -8.116 1.799 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.720 -6.866 0.895 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.961 -6.153 2.935 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.056 -7.285 3.921 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.930 -9.163 2.530 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.866 -8.016 1.593 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.343 -8.523 4.562 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.201 -9.351 3.278 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.377 -7.349 3.967 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.852 -7.198 2.359 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.020 -6.395 3.603 1.00 25.97 H new ATOM 1020 N GLU A 64 10.327 -7.385 3.111 1.00 10.04 N ATOM 1021 CA GLU A 64 9.379 -7.984 4.017 1.00 10.94 C ATOM 1022 C GLU A 64 8.754 -7.075 5.036 1.00 9.74 C ATOM 1023 O GLU A 64 8.277 -7.540 6.082 1.00 9.42 O ATOM 1024 CB GLU A 64 10.008 -9.298 4.551 1.00 18.31 C ATOM 1025 CG GLU A 64 10.104 -10.359 3.523 1.00 24.16 C ATOM 1026 CD GLU A 64 10.791 -11.568 4.121 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.018 -11.475 4.442 1.00 32.61 O ATOM 1028 OE2 GLU A 64 10.087 -12.576 4.357 1.00 31.72 O ATOM 0 H GLU A 64 10.095 -7.564 2.134 1.00 10.04 H new ATOM 0 HA GLU A 64 8.472 -8.228 3.464 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.004 -9.085 4.938 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.413 -9.664 5.387 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.110 -10.629 3.168 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.663 -9.997 2.660 1.00 24.16 H new ATOM 1035 N SER A 65 8.598 -5.779 4.679 1.00 6.85 N ATOM 1036 CA SER A 65 7.839 -4.771 5.394 1.00 6.90 C ATOM 1037 C SER A 65 6.395 -5.077 5.472 1.00 4.72 C ATOM 1038 O SER A 65 5.746 -5.466 4.480 1.00 3.91 O ATOM 1039 CB SER A 65 7.962 -3.350 4.782 1.00 7.28 C ATOM 1040 OG SER A 65 9.263 -2.829 4.825 1.00 10.56 O ATOM 0 H SER A 65 9.030 -5.405 3.834 1.00 6.85 H new ATOM 0 HA SER A 65 8.285 -4.787 6.388 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.626 -3.380 3.745 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.292 -2.675 5.315 1.00 7.28 H new ATOM 0 HG SER A 65 9.881 -3.456 4.394 1.00 10.56 H new ATOM 1046 N THR A 66 5.819 -4.746 6.635 1.00 4.48 N ATOM 1047 CA THR A 66 4.369 -4.868 6.793 1.00 3.80 C ATOM 1048 C THR A 66 3.849 -3.495 6.618 1.00 4.60 C ATOM 1049 O THR A 66 4.238 -2.553 7.334 1.00 5.33 O ATOM 1050 CB THR A 66 3.906 -5.366 8.184 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.673 -6.493 8.572 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.456 -5.876 8.080 1.00 3.40 C ATOM 0 H THR A 66 6.318 -4.402 7.455 1.00 4.48 H new ATOM 0 HA THR A 66 4.006 -5.604 6.076 1.00 3.80 H new ATOM 0 HB THR A 66 4.009 -4.543 8.892 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.377 -6.803 9.453 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.123 -6.228 9.056 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.808 -5.065 7.747 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.409 -6.696 7.363 1.00 3.40 H new ATOM 1060 N LEU A 67 2.905 -3.351 5.706 1.00 4.17 N ATOM 1061 CA LEU A 67 2.174 -2.117 5.390 1.00 3.85 C ATOM 1062 C LEU A 67 0.750 -2.319 5.787 1.00 3.80 C ATOM 1063 O LEU A 67 0.213 -3.400 5.607 1.00 5.54 O ATOM 1064 CB LEU A 67 2.239 -1.681 3.877 1.00 7.18 C ATOM 1065 CG LEU A 67 3.670 -1.722 3.258 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.582 -1.364 1.798 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.600 -0.730 3.956 1.00 11.66 C ATOM 0 H LEU A 67 2.603 -4.134 5.126 1.00 4.17 H new ATOM 0 HA LEU A 67 2.654 -1.310 5.943 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.585 -2.331 3.295 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.845 -0.669 3.785 1.00 7.18 H new ATOM 0 HG LEU A 67 4.074 -2.726 3.386 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.578 -1.390 1.356 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.939 -2.080 1.286 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.165 -0.362 1.693 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.591 -0.780 3.504 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.203 0.279 3.848 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.671 -0.981 5.014 1.00 11.66 H new ATOM 1079 N HIS A 68 0.032 -1.329 6.313 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.261 -1.626 6.814 1.00 4.17 C ATOM 1081 C HIS A 68 -2.238 -1.004 5.866 1.00 5.32 C ATOM 1082 O HIS A 68 -2.050 0.166 5.497 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.573 -1.020 8.153 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.647 -1.603 9.209 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.680 -1.109 9.400 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.726 -2.688 10.066 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.307 -1.977 10.262 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.490 -2.904 10.703 1.00 16.30 N ATOM 0 H HIS A 68 0.329 -0.356 6.392 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.315 -2.710 6.915 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.454 0.063 8.109 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.612 -1.216 8.418 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.613 -3.285 10.219 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.347 -1.905 10.543 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.705 -3.637 11.379 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.367 -1.682 5.440 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.344 -1.221 4.468 1.00 3.97 C ATOM 1098 C LEU A 69 -5.686 -1.104 5.204 1.00 5.07 C ATOM 1099 O LEU A 69 -6.099 -2.082 5.785 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.371 -2.341 3.360 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.431 -2.036 2.213 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.022 -0.855 1.346 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.594 -3.297 1.336 1.00 9.96 C ATOM 0 H LEU A 69 -3.599 -2.606 5.805 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.122 -0.254 4.016 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.379 -2.435 2.918 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.606 -3.300 3.822 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.376 -1.772 2.688 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.778 -0.688 0.579 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.931 0.037 1.966 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.064 -1.067 0.871 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.319 -3.100 0.546 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.634 -3.557 0.891 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.945 -4.125 1.951 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.368 0.038 5.119 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.737 0.396 5.553 1.00 6.26 C ATOM 1117 C VAL A 70 -8.459 0.967 4.289 1.00 9.22 C ATOM 1118 O VAL A 70 -8.047 1.911 3.629 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.765 1.395 6.708 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -9.199 1.736 7.075 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.860 0.946 7.910 1.00 8.54 C ATOM 0 H VAL A 70 -5.921 0.847 4.688 1.00 4.29 H new ATOM 0 HA VAL A 70 -8.242 -0.487 5.945 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.309 2.329 6.380 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -9.204 2.449 7.900 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.701 2.175 6.213 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -9.723 0.829 7.377 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.915 1.690 8.705 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -7.208 -0.015 8.288 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.828 0.851 7.573 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.586 0.274 3.958 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.503 0.703 2.939 1.00 16.06 C ATOM 1133 C LEU A 71 -11.281 1.996 3.261 1.00 18.09 C ATOM 1134 O LEU A 71 -11.817 2.146 4.352 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.556 -0.384 2.684 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.631 -0.174 1.623 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.927 0.132 0.311 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -13.553 -1.381 1.531 1.00 19.57 C ATOM 0 H LEU A 71 -9.857 -0.599 4.411 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.868 0.897 2.074 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.021 -1.298 2.426 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.066 -0.569 3.629 1.00 17.10 H new ATOM 0 HG LEU A 71 -13.277 0.664 1.885 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.669 0.288 -0.472 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.323 1.032 0.424 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.284 -0.705 0.040 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -14.310 -1.203 0.767 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.971 -2.264 1.267 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -14.040 -1.541 2.493 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.251 2.960 2.349 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.791 4.297 2.490 1.00 25.83 C ATOM 1152 C ARG A 72 -12.938 4.460 1.569 1.00 27.74 C ATOM 1153 O ARG A 72 -12.795 4.353 0.329 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.736 5.325 2.120 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.187 6.816 2.318 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.993 7.692 1.945 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.584 9.055 2.129 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.387 10.069 1.286 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.298 10.139 0.534 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.256 11.093 1.286 1.00 35.02 N ATOM 0 H ARG A 72 -10.821 2.815 1.436 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.105 4.443 3.524 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.844 5.145 2.720 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.453 5.179 1.077 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.047 7.046 1.689 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.490 6.994 3.350 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.135 7.521 2.595 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.657 7.521 0.922 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.172 9.217 2.947 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.589 9.408 0.593 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.168 10.924 -0.104 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.052 11.087 1.924 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -11.120 11.877 0.648 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.136 4.875 2.058 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.325 5.098 1.184 1.00 30.76 C ATOM 1176 C LEU A 73 -15.387 6.490 0.534 1.00 32.18 C ATOM 1177 O LEU A 73 -14.708 7.471 0.895 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.605 4.844 2.013 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.696 3.371 2.495 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -18.063 3.091 3.099 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.415 2.297 1.384 1.00 29.11 C ATOM 0 H LEU A 73 -14.307 5.062 3.046 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.240 4.396 0.354 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.618 5.510 2.876 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.482 5.085 1.411 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.904 3.274 3.238 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.108 2.054 3.431 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -18.227 3.752 3.950 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.835 3.266 2.349 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.501 1.299 1.813 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.140 2.409 0.578 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.409 2.437 0.989 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.041 6.599 -0.639 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.012 7.636 -1.665 1.00 35.33 C ATOM 1195 C ARG A 74 -16.274 9.047 -1.187 1.00 36.22 C ATOM 1196 O ARG A 74 -15.548 9.918 -1.617 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.067 7.302 -2.757 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.755 6.220 -3.755 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.606 6.550 -4.779 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.696 5.563 -5.929 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.596 5.208 -6.623 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.394 5.742 -6.407 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -14.695 4.288 -7.581 1.00 41.93 N ATOM 0 H ARG A 74 -16.685 5.858 -0.916 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.988 7.627 -2.037 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.992 7.028 -2.250 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.268 8.217 -3.314 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.483 5.316 -3.210 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.663 5.994 -4.315 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.706 7.571 -5.146 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.633 6.480 -4.293 1.00 39.75 H new ATOM 0 HE ARG A 74 -16.600 5.163 -6.180 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.275 6.455 -5.688 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.594 5.437 -6.961 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -15.598 3.858 -7.784 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.868 4.013 -8.111 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.182 9.265 -0.207 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.334 10.574 0.387 1.00 36.07 C ATOM 1219 C GLY A 75 -16.674 10.698 1.692 1.00 36.16 C ATOM 1220 O GLY A 75 -17.057 11.590 2.444 1.00 36.26 O ATOM 0 H GLY A 75 -17.803 8.550 0.171 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.926 11.323 -0.292 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.396 10.792 0.502 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.656 9.891 2.013 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.137 9.789 3.379 1.00 36.19 C ATOM 1226 C GLY A 76 -13.638 10.186 3.448 1.00 36.20 C ATOM 1227 O GLY A 76 -12.779 9.368 3.813 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.301 11.406 3.250 1.00 0.00 O ATOM 0 H GLY A 76 -15.174 9.296 1.339 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.716 10.435 4.039 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.262 8.769 3.742 1.00 36.19 H new TER 1232 GLY A 76