USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 445 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 35 HIS HD1 : A 35 HIS ND1 : A 64 ZNZN :(H bumps) USER MOD Single : A 1 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -150:sc= -0.0151 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 24:sc= 0.242 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -1.59 X(o=-1.6,f=-1.8) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -1.01 X(o=-1,f=-0.95) USER MOD Single : A 36 GLN : amide:sc= -3.33! C(o=-3.3!,f=-3!) USER MOD Single : A 39 TYR OH : rot 180:sc= -0.372 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0.217 X(o=0.22,f=-0.0063) USER MOD Single : A 53 HIS : no HE2:sc= 0.155 K(o=0.16,f=-0.59) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 SER OG : rot 81:sc= 0.0388 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -10.933 18.560 3.896 1.00 9.95 N ATOM 2 CA GLN A 1 -10.013 18.333 2.747 1.00 9.43 C ATOM 3 C GLN A 1 -8.561 18.608 3.139 1.00 8.37 C ATOM 4 O GLN A 1 -8.239 19.689 3.637 1.00 8.33 O ATOM 5 CB GLN A 1 -10.438 19.243 1.589 1.00 10.05 C ATOM 6 CG GLN A 1 -10.823 18.483 0.328 1.00 10.75 C ATOM 7 CD GLN A 1 -9.630 17.833 -0.352 1.00 11.47 C ATOM 8 OE1 GLN A 1 -8.486 18.236 -0.145 1.00 11.85 O ATOM 9 NE2 GLN A 1 -9.892 16.818 -1.169 1.00 11.87 N ATOM 0 H1 GLN A 1 -11.911 18.366 3.601 1.00 9.95 H new ATOM 0 H2 GLN A 1 -10.675 17.925 4.678 1.00 9.95 H new ATOM 0 H3 GLN A 1 -10.856 19.548 4.212 1.00 9.95 H new ATOM 0 HA GLN A 1 -10.075 17.289 2.440 1.00 9.43 H new ATOM 0 HB2 GLN A 1 -11.283 19.853 1.908 1.00 10.05 H new ATOM 0 HB3 GLN A 1 -9.622 19.927 1.356 1.00 10.05 H new ATOM 0 HG2 GLN A 1 -11.555 17.716 0.580 1.00 10.75 H new ATOM 0 HG3 GLN A 1 -11.306 19.167 -0.370 1.00 10.75 H new ATOM 0 HE21 GLN A 1 -10.855 16.515 -1.313 1.00 11.87 H new ATOM 0 HE22 GLN A 1 -9.130 16.342 -1.652 1.00 11.87 H new ATOM 18 N SER A 2 -7.694 17.621 2.914 1.00 7.75 N ATOM 19 CA SER A 2 -6.275 17.747 3.243 1.00 6.89 C ATOM 20 C SER A 2 -5.398 17.249 2.098 1.00 6.25 C ATOM 21 O SER A 2 -5.895 16.685 1.122 1.00 6.38 O ATOM 22 CB SER A 2 -5.955 16.957 4.514 1.00 6.75 C ATOM 23 OG SER A 2 -6.100 17.764 5.669 1.00 7.08 O ATOM 0 H SER A 2 -7.951 16.723 2.504 1.00 7.75 H new ATOM 0 HA SER A 2 -6.063 18.803 3.408 1.00 6.89 H new ATOM 0 HB2 SER A 2 -6.617 16.094 4.585 1.00 6.75 H new ATOM 0 HB3 SER A 2 -4.936 16.574 4.460 1.00 6.75 H new ATOM 0 HG SER A 2 -5.891 17.234 6.467 1.00 7.08 H new ATOM 29 N LEU A 3 -4.089 17.455 2.230 1.00 5.91 N ATOM 30 CA LEU A 3 -3.136 17.019 1.213 1.00 5.70 C ATOM 31 C LEU A 3 -2.427 15.732 1.638 1.00 4.82 C ATOM 32 O LEU A 3 -2.068 14.908 0.799 1.00 5.19 O ATOM 33 CB LEU A 3 -2.112 18.119 0.935 1.00 6.47 C ATOM 34 CG LEU A 3 -2.375 18.939 -0.329 1.00 7.40 C ATOM 35 CD1 LEU A 3 -3.309 20.104 -0.028 1.00 8.18 C ATOM 36 CD2 LEU A 3 -1.065 19.435 -0.926 1.00 7.98 C ATOM 0 H LEU A 3 -3.665 17.921 3.032 1.00 5.91 H new ATOM 0 HA LEU A 3 -3.692 16.815 0.298 1.00 5.70 H new ATOM 0 HB2 LEU A 3 -2.085 18.795 1.790 1.00 6.47 H new ATOM 0 HB3 LEU A 3 -1.124 17.665 0.857 1.00 6.47 H new ATOM 0 HG LEU A 3 -2.861 18.296 -1.062 1.00 7.40 H new ATOM 0 HD11 LEU A 3 -3.484 20.675 -0.940 1.00 8.18 H new ATOM 0 HD12 LEU A 3 -4.258 19.722 0.348 1.00 8.18 H new ATOM 0 HD13 LEU A 3 -2.855 20.750 0.723 1.00 8.18 H new ATOM 0 HD21 LEU A 3 -1.272 20.016 -1.825 1.00 7.98 H new ATOM 0 HD22 LEU A 3 -0.548 20.062 -0.199 1.00 7.98 H new ATOM 0 HD23 LEU A 3 -0.436 18.582 -1.182 1.00 7.98 H new ATOM 48 N ILE A 4 -2.233 15.567 2.951 1.00 3.99 N ATOM 49 CA ILE A 4 -1.572 14.379 3.493 1.00 3.40 C ATOM 50 C ILE A 4 -2.331 13.095 3.131 1.00 2.92 C ATOM 51 O ILE A 4 -1.730 12.025 3.014 1.00 3.39 O ATOM 52 CB ILE A 4 -1.420 14.472 5.031 1.00 3.32 C ATOM 53 CG1 ILE A 4 -0.611 13.286 5.560 1.00 3.06 C ATOM 54 CG2 ILE A 4 -2.782 14.536 5.713 1.00 3.49 C ATOM 55 CD1 ILE A 4 0.289 13.640 6.721 1.00 3.12 C ATOM 0 H ILE A 4 -2.525 16.243 3.657 1.00 3.99 H new ATOM 0 HA ILE A 4 -0.581 14.338 3.041 1.00 3.40 H new ATOM 0 HB ILE A 4 -0.883 15.392 5.263 1.00 3.32 H new ATOM 0 HG12 ILE A 4 -1.297 12.498 5.870 1.00 3.06 H new ATOM 0 HG13 ILE A 4 -0.004 12.880 4.751 1.00 3.06 H new ATOM 0 HG21 ILE A 4 -2.646 14.601 6.793 1.00 3.49 H new ATOM 0 HG22 ILE A 4 -3.324 15.414 5.362 1.00 3.49 H new ATOM 0 HG23 ILE A 4 -3.352 13.638 5.472 1.00 3.49 H new ATOM 0 HD11 ILE A 4 0.832 12.752 7.044 1.00 3.12 H new ATOM 0 HD12 ILE A 4 0.999 14.406 6.410 1.00 3.12 H new ATOM 0 HD13 ILE A 4 -0.314 14.017 7.547 1.00 3.12 H new ATOM 67 N ASP A 5 -3.649 13.209 2.949 1.00 2.57 N ATOM 68 CA ASP A 5 -4.481 12.057 2.595 1.00 2.62 C ATOM 69 C ASP A 5 -4.685 11.962 1.079 1.00 2.12 C ATOM 70 O ASP A 5 -5.732 11.505 0.615 1.00 2.65 O ATOM 71 CB ASP A 5 -5.841 12.124 3.307 1.00 3.35 C ATOM 72 CG ASP A 5 -6.542 13.467 3.151 1.00 4.28 C ATOM 73 OD1 ASP A 5 -6.462 14.064 2.058 1.00 4.80 O ATOM 74 OD2 ASP A 5 -7.176 13.917 4.126 1.00 4.85 O ATOM 0 H ASP A 5 -4.162 14.086 3.041 1.00 2.57 H new ATOM 0 HA ASP A 5 -3.956 11.161 2.926 1.00 2.62 H new ATOM 0 HB2 ASP A 5 -6.487 11.338 2.915 1.00 3.35 H new ATOM 0 HB3 ASP A 5 -5.697 11.919 4.368 1.00 3.35 H new ATOM 79 N GLU A 6 -3.678 12.387 0.312 1.00 1.83 N ATOM 80 CA GLU A 6 -3.754 12.338 -1.148 1.00 2.10 C ATOM 81 C GLU A 6 -3.709 10.895 -1.644 1.00 2.06 C ATOM 82 O GLU A 6 -4.459 10.517 -2.545 1.00 2.67 O ATOM 83 CB GLU A 6 -2.608 13.142 -1.776 1.00 2.65 C ATOM 84 CG GLU A 6 -3.001 14.554 -2.184 1.00 3.30 C ATOM 85 CD GLU A 6 -4.067 14.579 -3.264 1.00 3.84 C ATOM 86 OE1 GLU A 6 -3.737 14.277 -4.431 1.00 4.23 O ATOM 87 OE2 GLU A 6 -5.230 14.903 -2.943 1.00 4.31 O ATOM 0 H GLU A 6 -2.805 12.767 0.677 1.00 1.83 H new ATOM 0 HA GLU A 6 -4.703 12.782 -1.450 1.00 2.10 H new ATOM 0 HB2 GLU A 6 -1.782 13.195 -1.066 1.00 2.65 H new ATOM 0 HB3 GLU A 6 -2.241 12.609 -2.653 1.00 2.65 H new ATOM 0 HG2 GLU A 6 -3.364 15.092 -1.309 1.00 3.30 H new ATOM 0 HG3 GLU A 6 -2.117 15.084 -2.540 1.00 3.30 H new ATOM 94 N ASP A 7 -2.826 10.094 -1.046 1.00 1.91 N ATOM 95 CA ASP A 7 -2.681 8.687 -1.425 1.00 1.97 C ATOM 96 C ASP A 7 -3.464 7.774 -0.476 1.00 1.69 C ATOM 97 O ASP A 7 -3.016 6.670 -0.154 1.00 2.08 O ATOM 98 CB ASP A 7 -1.203 8.288 -1.421 1.00 2.51 C ATOM 99 CG ASP A 7 -0.340 9.216 -2.253 1.00 3.25 C ATOM 100 OD1 ASP A 7 0.017 10.302 -1.752 1.00 3.81 O ATOM 101 OD2 ASP A 7 -0.019 8.855 -3.405 1.00 3.71 O ATOM 0 H ASP A 7 -2.201 10.395 -0.298 1.00 1.91 H new ATOM 0 HA ASP A 7 -3.086 8.568 -2.430 1.00 1.97 H new ATOM 0 HB2 ASP A 7 -0.836 8.282 -0.395 1.00 2.51 H new ATOM 0 HB3 ASP A 7 -1.105 7.271 -1.801 1.00 2.51 H new ATOM 106 N ALA A 8 -4.632 8.234 -0.031 1.00 1.36 N ATOM 107 CA ALA A 8 -5.469 7.455 0.879 1.00 1.52 C ATOM 108 C ALA A 8 -6.610 6.759 0.128 1.00 1.56 C ATOM 109 O ALA A 8 -7.739 6.685 0.621 1.00 1.92 O ATOM 110 CB ALA A 8 -6.014 8.352 1.984 1.00 1.86 C ATOM 0 H ALA A 8 -5.020 9.142 -0.286 1.00 1.36 H new ATOM 0 HA ALA A 8 -4.853 6.677 1.330 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -6.637 7.763 2.657 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -5.185 8.786 2.543 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -6.611 9.150 1.543 1.00 1.86 H new ATOM 116 N VAL A 9 -6.304 6.247 -1.064 1.00 1.42 N ATOM 117 CA VAL A 9 -7.293 5.554 -1.887 1.00 1.48 C ATOM 118 C VAL A 9 -6.677 4.337 -2.572 1.00 1.38 C ATOM 119 O VAL A 9 -5.535 4.389 -3.029 1.00 1.50 O ATOM 120 CB VAL A 9 -7.894 6.487 -2.961 1.00 1.67 C ATOM 121 CG1 VAL A 9 -8.893 7.451 -2.339 1.00 1.87 C ATOM 122 CG2 VAL A 9 -6.796 7.247 -3.698 1.00 1.71 C ATOM 0 H VAL A 9 -5.375 6.300 -1.482 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.090 5.230 -1.217 1.00 1.48 H new ATOM 0 HB VAL A 9 -8.423 5.870 -3.687 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -9.304 8.099 -3.113 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -9.700 6.887 -1.872 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -8.392 8.059 -1.586 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -7.245 7.897 -4.449 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -6.231 7.850 -2.987 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -6.127 6.538 -4.185 1.00 1.71 H new ATOM 132 N CYS A 10 -7.437 3.246 -2.639 1.00 1.22 N ATOM 133 CA CYS A 10 -6.964 2.016 -3.270 1.00 1.15 C ATOM 134 C CYS A 10 -6.825 2.195 -4.782 1.00 1.28 C ATOM 135 O CYS A 10 -7.478 3.051 -5.377 1.00 1.45 O ATOM 136 CB CYS A 10 -7.912 0.857 -2.946 1.00 1.07 C ATOM 137 SG CYS A 10 -7.565 -0.682 -3.856 1.00 1.15 S ATOM 0 H CYS A 10 -8.384 3.189 -2.264 1.00 1.22 H new ATOM 0 HA CYS A 10 -5.978 1.782 -2.870 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -7.861 0.651 -1.877 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -8.934 1.169 -3.162 1.00 1.07 H new ATOM 142 N SER A 11 -5.953 1.395 -5.395 1.00 1.24 N ATOM 143 CA SER A 11 -5.711 1.476 -6.836 1.00 1.40 C ATOM 144 C SER A 11 -6.388 0.333 -7.600 1.00 1.40 C ATOM 145 O SER A 11 -6.769 0.504 -8.759 1.00 1.56 O ATOM 146 CB SER A 11 -4.208 1.462 -7.123 1.00 1.47 C ATOM 147 OG SER A 11 -3.507 2.309 -6.227 1.00 1.98 O ATOM 0 H SER A 11 -5.402 0.683 -4.916 1.00 1.24 H new ATOM 0 HA SER A 11 -6.145 2.414 -7.182 1.00 1.40 H new ATOM 0 HB2 SER A 11 -3.828 0.444 -7.038 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.028 1.784 -8.149 1.00 1.47 H new ATOM 0 HG SER A 11 -2.708 2.663 -6.669 1.00 1.98 H new ATOM 153 N ILE A 12 -6.530 -0.831 -6.958 1.00 1.28 N ATOM 154 CA ILE A 12 -7.152 -1.987 -7.597 1.00 1.31 C ATOM 155 C ILE A 12 -8.648 -1.769 -7.810 1.00 1.40 C ATOM 156 O ILE A 12 -9.222 -2.261 -8.783 1.00 1.61 O ATOM 157 CB ILE A 12 -6.948 -3.272 -6.756 1.00 1.20 C ATOM 158 CG1 ILE A 12 -5.523 -3.803 -6.927 1.00 1.22 C ATOM 159 CG2 ILE A 12 -7.967 -4.342 -7.142 1.00 1.31 C ATOM 160 CD1 ILE A 12 -4.561 -3.308 -5.866 1.00 1.25 C ATOM 0 H ILE A 12 -6.223 -0.994 -5.999 1.00 1.28 H new ATOM 0 HA ILE A 12 -6.666 -2.108 -8.565 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.101 -3.020 -5.707 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -5.545 -4.893 -6.906 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -5.150 -3.511 -7.909 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -7.804 -5.235 -6.538 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -8.975 -3.965 -6.967 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -7.851 -4.591 -8.197 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -3.571 -3.724 -6.050 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -4.509 -2.220 -5.901 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -4.910 -3.623 -4.883 1.00 1.25 H new ATOM 172 N CYS A 13 -9.279 -1.060 -6.878 1.00 1.32 N ATOM 173 CA CYS A 13 -10.713 -0.813 -6.949 1.00 1.45 C ATOM 174 C CYS A 13 -11.068 0.675 -6.804 1.00 1.60 C ATOM 175 O CYS A 13 -12.244 1.041 -6.885 1.00 1.99 O ATOM 176 CB CYS A 13 -11.409 -1.642 -5.869 1.00 1.73 C ATOM 177 SG CYS A 13 -11.282 -0.948 -4.188 1.00 1.95 S ATOM 0 H CYS A 13 -8.819 -0.648 -6.066 1.00 1.32 H new ATOM 0 HA CYS A 13 -11.060 -1.112 -7.938 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -12.463 -1.743 -6.129 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -10.983 -2.645 -5.868 1.00 1.73 H new ATOM 182 N MET A 14 -10.058 1.528 -6.604 1.00 1.69 N ATOM 183 CA MET A 14 -10.280 2.970 -6.464 1.00 2.17 C ATOM 184 C MET A 14 -11.269 3.278 -5.334 1.00 2.06 C ATOM 185 O MET A 14 -12.334 3.855 -5.566 1.00 2.62 O ATOM 186 CB MET A 14 -10.782 3.565 -7.786 1.00 2.86 C ATOM 187 CG MET A 14 -10.311 4.989 -8.035 1.00 3.62 C ATOM 188 SD MET A 14 -10.857 5.635 -9.626 1.00 4.59 S ATOM 189 CE MET A 14 -9.284 5.932 -10.429 1.00 5.20 C ATOM 0 H MET A 14 -9.080 1.245 -6.536 1.00 1.69 H new ATOM 0 HA MET A 14 -9.325 3.429 -6.208 1.00 2.17 H new ATOM 0 HB2 MET A 14 -10.448 2.933 -8.609 1.00 2.86 H new ATOM 0 HB3 MET A 14 -11.872 3.546 -7.792 1.00 2.86 H new ATOM 0 HG2 MET A 14 -10.682 5.634 -7.239 1.00 3.62 H new ATOM 0 HG3 MET A 14 -9.222 5.020 -7.989 1.00 3.62 H new ATOM 0 HE1 MET A 14 -9.455 6.335 -11.427 1.00 5.20 H new ATOM 0 HE2 MET A 14 -8.706 6.647 -9.844 1.00 5.20 H new ATOM 0 HE3 MET A 14 -8.732 4.995 -10.505 1.00 5.20 H new ATOM 199 N ASP A 15 -10.903 2.896 -4.112 1.00 1.75 N ATOM 200 CA ASP A 15 -11.751 3.139 -2.946 1.00 1.84 C ATOM 201 C ASP A 15 -10.904 3.347 -1.691 1.00 1.75 C ATOM 202 O ASP A 15 -9.954 2.604 -1.443 1.00 2.34 O ATOM 203 CB ASP A 15 -12.729 1.976 -2.738 1.00 2.15 C ATOM 204 CG ASP A 15 -13.864 1.987 -3.747 1.00 2.58 C ATOM 205 OD1 ASP A 15 -14.649 2.957 -3.749 1.00 2.91 O ATOM 206 OD2 ASP A 15 -13.968 1.025 -4.535 1.00 3.12 O ATOM 0 H ASP A 15 -10.027 2.418 -3.903 1.00 1.75 H new ATOM 0 HA ASP A 15 -12.324 4.048 -3.130 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -12.189 1.032 -2.813 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -13.142 2.027 -1.730 1.00 2.15 H new ATOM 211 N GLY A 16 -11.256 4.367 -0.907 1.00 1.75 N ATOM 212 CA GLY A 16 -10.521 4.667 0.314 1.00 1.76 C ATOM 213 C GLY A 16 -11.298 4.295 1.563 1.00 1.79 C ATOM 214 O GLY A 16 -11.519 5.133 2.436 1.00 2.31 O ATOM 0 H GLY A 16 -12.039 4.992 -1.097 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -9.573 4.129 0.306 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -10.284 5.731 0.340 1.00 1.76 H new ATOM 218 N GLU A 17 -11.717 3.032 1.645 1.00 1.63 N ATOM 219 CA GLU A 17 -12.479 2.550 2.790 1.00 1.86 C ATOM 220 C GLU A 17 -11.865 1.271 3.357 1.00 2.02 C ATOM 221 O GLU A 17 -11.992 0.197 2.769 1.00 2.77 O ATOM 222 CB GLU A 17 -13.934 2.300 2.386 1.00 2.00 C ATOM 223 CG GLU A 17 -14.916 2.369 3.547 1.00 2.22 C ATOM 224 CD GLU A 17 -16.348 2.076 3.131 1.00 2.84 C ATOM 225 OE1 GLU A 17 -16.551 1.466 2.058 1.00 3.24 O ATOM 226 OE2 GLU A 17 -17.270 2.459 3.880 1.00 3.35 O ATOM 0 H GLU A 17 -11.540 2.326 0.930 1.00 1.63 H new ATOM 0 HA GLU A 17 -12.449 3.315 3.565 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -14.223 3.034 1.634 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -14.008 1.318 1.918 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -14.613 1.657 4.315 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -14.870 3.361 3.997 1.00 2.22 H new ATOM 233 N SER A 18 -11.197 1.398 4.503 1.00 1.91 N ATOM 234 CA SER A 18 -10.561 0.255 5.155 1.00 2.27 C ATOM 235 C SER A 18 -11.602 -0.630 5.845 1.00 2.49 C ATOM 236 O SER A 18 -12.383 -0.153 6.670 1.00 3.16 O ATOM 237 CB SER A 18 -9.523 0.736 6.172 1.00 2.71 C ATOM 238 OG SER A 18 -10.112 1.579 7.150 1.00 3.39 O ATOM 0 H SER A 18 -11.082 2.282 4.999 1.00 1.91 H new ATOM 0 HA SER A 18 -10.061 -0.338 4.389 1.00 2.27 H new ATOM 0 HB2 SER A 18 -9.063 -0.123 6.659 1.00 2.71 H new ATOM 0 HB3 SER A 18 -8.728 1.274 5.656 1.00 2.71 H new ATOM 0 HG SER A 18 -11.072 1.391 7.209 1.00 3.39 H new ATOM 244 N GLN A 19 -11.606 -1.919 5.499 1.00 2.13 N ATOM 245 CA GLN A 19 -12.552 -2.873 6.081 1.00 2.49 C ATOM 246 C GLN A 19 -11.859 -4.192 6.420 1.00 2.28 C ATOM 247 O GLN A 19 -10.853 -4.546 5.811 1.00 2.07 O ATOM 248 CB GLN A 19 -13.705 -3.134 5.110 1.00 2.82 C ATOM 249 CG GLN A 19 -14.709 -1.992 5.035 1.00 3.40 C ATOM 250 CD GLN A 19 -15.338 -1.858 3.661 1.00 4.01 C ATOM 251 OE1 GLN A 19 -14.998 -0.954 2.897 1.00 4.50 O ATOM 252 NE2 GLN A 19 -16.260 -2.759 3.339 1.00 4.46 N ATOM 0 H GLN A 19 -10.965 -2.326 4.818 1.00 2.13 H new ATOM 0 HA GLN A 19 -12.945 -2.439 7.001 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.297 -3.314 4.115 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -14.224 -4.044 5.412 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -15.493 -2.153 5.775 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -14.211 -1.058 5.295 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -16.511 -3.491 4.003 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -16.717 -2.718 2.428 1.00 4.46 H new ATOM 261 N ASN A 20 -12.411 -4.921 7.392 1.00 2.65 N ATOM 262 CA ASN A 20 -11.846 -6.209 7.808 1.00 2.67 C ATOM 263 C ASN A 20 -11.646 -7.133 6.607 1.00 2.02 C ATOM 264 O ASN A 20 -10.600 -7.769 6.475 1.00 2.36 O ATOM 265 CB ASN A 20 -12.758 -6.888 8.835 1.00 3.28 C ATOM 266 CG ASN A 20 -12.725 -6.204 10.190 1.00 4.11 C ATOM 267 OD1 ASN A 20 -12.938 -4.996 10.295 1.00 4.65 O ATOM 268 ND2 ASN A 20 -12.460 -6.977 11.240 1.00 4.67 N ATOM 0 H ASN A 20 -13.247 -4.643 7.906 1.00 2.65 H new ATOM 0 HA ASN A 20 -10.875 -6.015 8.264 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -13.781 -6.892 8.460 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -12.456 -7.929 8.951 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -12.428 -6.573 12.176 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -12.289 -7.974 11.109 1.00 4.67 H new ATOM 275 N SER A 21 -12.650 -7.194 5.732 1.00 1.75 N ATOM 276 CA SER A 21 -12.574 -8.032 4.539 1.00 1.96 C ATOM 277 C SER A 21 -11.499 -7.509 3.584 1.00 1.96 C ATOM 278 O SER A 21 -10.772 -8.288 2.969 1.00 2.67 O ATOM 279 CB SER A 21 -13.930 -8.078 3.830 1.00 2.65 C ATOM 280 OG SER A 21 -13.987 -9.157 2.914 1.00 3.14 O ATOM 0 H SER A 21 -13.522 -6.674 5.828 1.00 1.75 H new ATOM 0 HA SER A 21 -12.306 -9.043 4.847 1.00 1.96 H new ATOM 0 HB2 SER A 21 -14.727 -8.179 4.567 1.00 2.65 H new ATOM 0 HB3 SER A 21 -14.101 -7.139 3.303 1.00 2.65 H new ATOM 0 HG SER A 21 -14.863 -9.167 2.474 1.00 3.14 H new ATOM 286 N ASN A 22 -11.406 -6.182 3.473 1.00 1.45 N ATOM 287 CA ASN A 22 -10.420 -5.545 2.600 1.00 1.59 C ATOM 288 C ASN A 22 -9.848 -4.288 3.256 1.00 1.50 C ATOM 289 O ASN A 22 -10.385 -3.191 3.084 1.00 1.99 O ATOM 290 CB ASN A 22 -11.057 -5.183 1.254 1.00 2.13 C ATOM 291 CG ASN A 22 -10.959 -6.304 0.240 1.00 2.62 C ATOM 292 OD1 ASN A 22 -11.560 -7.362 0.412 1.00 3.11 O ATOM 293 ND2 ASN A 22 -10.200 -6.078 -0.829 1.00 3.14 N ATOM 0 H ASN A 22 -12.003 -5.527 3.978 1.00 1.45 H new ATOM 0 HA ASN A 22 -9.608 -6.252 2.433 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -12.106 -4.930 1.409 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -10.570 -4.293 0.854 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -10.100 -6.798 -1.545 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -9.718 -5.185 -0.933 1.00 3.14 H new ATOM 300 N VAL A 23 -8.759 -4.446 4.012 1.00 1.22 N ATOM 301 CA VAL A 23 -8.129 -3.307 4.684 1.00 1.33 C ATOM 302 C VAL A 23 -7.135 -2.616 3.761 1.00 1.18 C ATOM 303 O VAL A 23 -6.254 -3.259 3.185 1.00 1.44 O ATOM 304 CB VAL A 23 -7.406 -3.709 5.993 1.00 1.53 C ATOM 305 CG1 VAL A 23 -8.411 -4.091 7.068 1.00 1.78 C ATOM 306 CG2 VAL A 23 -6.417 -4.839 5.748 1.00 1.50 C ATOM 0 H VAL A 23 -8.299 -5.342 4.173 1.00 1.22 H new ATOM 0 HA VAL A 23 -8.938 -2.623 4.942 1.00 1.33 H new ATOM 0 HB VAL A 23 -6.843 -2.844 6.345 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -7.881 -4.370 7.979 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -9.064 -3.243 7.273 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -9.009 -4.935 6.724 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -5.924 -5.101 6.684 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -6.947 -5.709 5.362 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.670 -4.518 5.022 1.00 1.50 H new ATOM 316 N ILE A 24 -7.285 -1.301 3.620 1.00 0.95 N ATOM 317 CA ILE A 24 -6.406 -0.515 2.762 1.00 0.84 C ATOM 318 C ILE A 24 -5.085 -0.202 3.470 1.00 0.93 C ATOM 319 O ILE A 24 -5.031 0.625 4.381 1.00 1.20 O ATOM 320 CB ILE A 24 -7.095 0.794 2.302 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.241 1.504 1.252 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.377 1.716 3.483 1.00 1.14 C ATOM 323 CD1 ILE A 24 -7.056 2.242 0.214 1.00 1.07 C ATOM 0 H ILE A 24 -8.009 -0.758 4.090 1.00 0.95 H new ATOM 0 HA ILE A 24 -6.189 -1.114 1.877 1.00 0.84 H new ATOM 0 HB ILE A 24 -8.053 0.532 1.852 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.577 2.210 1.751 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -5.608 0.770 0.752 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.861 2.626 3.127 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -8.033 1.210 4.191 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.439 1.973 3.976 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.387 2.723 -0.500 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -7.701 1.537 -0.311 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.669 2.999 0.703 1.00 1.07 H new ATOM 335 N LEU A 25 -4.023 -0.883 3.045 1.00 0.83 N ATOM 336 CA LEU A 25 -2.699 -0.694 3.635 1.00 0.96 C ATOM 337 C LEU A 25 -1.873 0.290 2.813 1.00 0.97 C ATOM 338 O LEU A 25 -2.065 0.410 1.603 1.00 0.91 O ATOM 339 CB LEU A 25 -1.969 -2.037 3.740 1.00 1.00 C ATOM 340 CG LEU A 25 -2.846 -3.209 4.191 1.00 1.18 C ATOM 341 CD1 LEU A 25 -2.098 -4.528 4.048 1.00 0.96 C ATOM 342 CD2 LEU A 25 -3.306 -3.008 5.628 1.00 2.07 C ATOM 0 H LEU A 25 -4.053 -1.572 2.293 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.828 -0.281 4.636 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.537 -2.277 2.768 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -1.140 -1.931 4.440 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.726 -3.245 3.549 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.739 -5.347 4.374 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.820 -4.678 3.005 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -1.198 -4.505 4.663 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -3.928 -3.850 5.932 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -2.437 -2.944 6.283 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -3.883 -2.086 5.700 1.00 2.07 H new ATOM 354 N PHE A 26 -0.963 0.998 3.479 1.00 1.12 N ATOM 355 CA PHE A 26 -0.113 1.984 2.809 1.00 1.20 C ATOM 356 C PHE A 26 1.291 1.437 2.559 1.00 1.32 C ATOM 357 O PHE A 26 1.701 0.447 3.166 1.00 1.44 O ATOM 358 CB PHE A 26 -0.027 3.264 3.647 1.00 1.34 C ATOM 359 CG PHE A 26 -1.231 4.159 3.519 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.514 3.644 3.627 1.00 1.45 C ATOM 361 CD2 PHE A 26 -1.077 5.517 3.290 1.00 1.57 C ATOM 362 CE1 PHE A 26 -3.618 4.465 3.513 1.00 1.65 C ATOM 363 CE2 PHE A 26 -2.178 6.343 3.175 1.00 1.75 C ATOM 364 CZ PHE A 26 -3.450 5.817 3.284 1.00 1.79 C ATOM 0 H PHE A 26 -0.794 0.909 4.481 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.566 2.209 1.844 1.00 1.20 H new ATOM 0 HB2 PHE A 26 0.102 2.993 4.695 1.00 1.34 H new ATOM 0 HB3 PHE A 26 0.861 3.822 3.350 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -2.651 2.587 3.803 1.00 1.45 H new ATOM 0 HD2 PHE A 26 -0.085 5.934 3.200 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -4.611 4.051 3.603 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -2.044 7.400 3.000 1.00 1.75 H new ATOM 0 HZ PHE A 26 -4.312 6.461 3.190 1.00 1.79 H new ATOM 374 N CYS A 27 2.021 2.097 1.659 1.00 1.41 N ATOM 375 CA CYS A 27 3.385 1.691 1.318 1.00 1.61 C ATOM 376 C CYS A 27 4.363 2.029 2.445 1.00 1.74 C ATOM 377 O CYS A 27 3.955 2.404 3.548 1.00 1.77 O ATOM 378 CB CYS A 27 3.833 2.381 0.022 1.00 1.85 C ATOM 379 SG CYS A 27 3.762 1.315 -1.450 1.00 2.57 S ATOM 0 H CYS A 27 1.689 2.917 1.152 1.00 1.41 H new ATOM 0 HA CYS A 27 3.386 0.610 1.175 1.00 1.61 H new ATOM 0 HB2 CYS A 27 3.206 3.257 -0.146 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.854 2.740 0.149 1.00 1.85 H new ATOM 384 N ASP A 28 5.659 1.900 2.155 1.00 1.97 N ATOM 385 CA ASP A 28 6.703 2.197 3.131 1.00 2.26 C ATOM 386 C ASP A 28 7.505 3.436 2.725 1.00 1.98 C ATOM 387 O ASP A 28 7.962 4.190 3.583 1.00 2.42 O ATOM 388 CB ASP A 28 7.637 0.994 3.294 1.00 2.91 C ATOM 389 CG ASP A 28 8.295 0.943 4.663 1.00 3.83 C ATOM 390 OD1 ASP A 28 7.694 1.442 5.640 1.00 4.25 O ATOM 391 OD2 ASP A 28 9.416 0.401 4.759 1.00 4.50 O ATOM 0 H ASP A 28 6.009 1.591 1.248 1.00 1.97 H new ATOM 0 HA ASP A 28 6.220 2.404 4.086 1.00 2.26 H new ATOM 0 HB2 ASP A 28 7.072 0.076 3.133 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.409 1.032 2.526 1.00 2.91 H new ATOM 396 N MET A 29 7.672 3.642 1.414 1.00 1.83 N ATOM 397 CA MET A 29 8.418 4.793 0.906 1.00 2.30 C ATOM 398 C MET A 29 7.718 5.427 -0.305 1.00 2.71 C ATOM 399 O MET A 29 8.360 6.082 -1.129 1.00 3.26 O ATOM 400 CB MET A 29 9.842 4.368 0.529 1.00 2.40 C ATOM 401 CG MET A 29 10.838 5.518 0.498 1.00 2.84 C ATOM 402 SD MET A 29 12.388 5.071 -0.307 1.00 3.41 S ATOM 403 CE MET A 29 13.585 5.775 0.826 1.00 3.85 C ATOM 0 H MET A 29 7.301 3.027 0.689 1.00 1.83 H new ATOM 0 HA MET A 29 8.461 5.542 1.696 1.00 2.30 H new ATOM 0 HB2 MET A 29 10.188 3.619 1.241 1.00 2.40 H new ATOM 0 HB3 MET A 29 9.821 3.891 -0.451 1.00 2.40 H new ATOM 0 HG2 MET A 29 10.393 6.365 -0.024 1.00 2.84 H new ATOM 0 HG3 MET A 29 11.043 5.844 1.518 1.00 2.84 H new ATOM 0 HE1 MET A 29 14.592 5.578 0.459 1.00 3.85 H new ATOM 0 HE2 MET A 29 13.429 6.851 0.898 1.00 3.85 H new ATOM 0 HE3 MET A 29 13.463 5.324 1.811 1.00 3.85 H new ATOM 413 N CYS A 30 6.401 5.230 -0.406 1.00 2.69 N ATOM 414 CA CYS A 30 5.623 5.787 -1.518 1.00 3.19 C ATOM 415 C CYS A 30 4.315 6.423 -1.039 1.00 2.97 C ATOM 416 O CYS A 30 3.872 7.423 -1.603 1.00 3.58 O ATOM 417 CB CYS A 30 5.307 4.701 -2.551 1.00 4.05 C ATOM 418 SG CYS A 30 6.645 3.494 -2.800 1.00 5.06 S ATOM 0 H CYS A 30 5.852 4.692 0.265 1.00 2.69 H new ATOM 0 HA CYS A 30 6.235 6.564 -1.976 1.00 3.19 H new ATOM 0 HB2 CYS A 30 4.408 4.170 -2.239 1.00 4.05 H new ATOM 0 HB3 CYS A 30 5.081 5.178 -3.505 1.00 4.05 H new ATOM 423 N ASN A 31 3.694 5.820 -0.018 1.00 2.45 N ATOM 424 CA ASN A 31 2.423 6.296 0.537 1.00 2.64 C ATOM 425 C ASN A 31 1.237 5.720 -0.244 1.00 2.09 C ATOM 426 O ASN A 31 0.087 6.085 0.007 1.00 2.28 O ATOM 427 CB ASN A 31 2.341 7.833 0.551 1.00 3.36 C ATOM 428 CG ASN A 31 3.598 8.496 1.090 1.00 4.18 C ATOM 429 OD1 ASN A 31 4.102 9.457 0.506 1.00 4.78 O ATOM 430 ND2 ASN A 31 4.114 7.992 2.207 1.00 4.65 N ATOM 0 H ASN A 31 4.059 4.988 0.446 1.00 2.45 H new ATOM 0 HA ASN A 31 2.377 5.946 1.568 1.00 2.64 H new ATOM 0 HB2 ASN A 31 2.156 8.190 -0.462 1.00 3.36 H new ATOM 0 HB3 ASN A 31 1.488 8.139 1.157 1.00 3.36 H new ATOM 0 HD21 ASN A 31 4.957 8.402 2.610 1.00 4.65 H new ATOM 0 HD22 ASN A 31 3.667 7.195 2.661 1.00 4.65 H new ATOM 437 N LEU A 32 1.518 4.810 -1.185 1.00 1.69 N ATOM 438 CA LEU A 32 0.470 4.188 -1.983 1.00 1.44 C ATOM 439 C LEU A 32 -0.420 3.315 -1.107 1.00 1.30 C ATOM 440 O LEU A 32 0.075 2.568 -0.262 1.00 1.46 O ATOM 441 CB LEU A 32 1.086 3.356 -3.110 1.00 1.76 C ATOM 442 CG LEU A 32 0.242 3.260 -4.382 1.00 1.62 C ATOM 443 CD1 LEU A 32 1.131 3.307 -5.617 1.00 2.10 C ATOM 444 CD2 LEU A 32 -0.595 1.990 -4.370 1.00 2.03 C ATOM 0 H LEU A 32 2.462 4.493 -1.407 1.00 1.69 H new ATOM 0 HA LEU A 32 -0.143 4.974 -2.423 1.00 1.44 H new ATOM 0 HB2 LEU A 32 2.055 3.783 -3.367 1.00 1.76 H new ATOM 0 HB3 LEU A 32 1.270 2.348 -2.738 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.433 4.115 -4.415 1.00 1.62 H new ATOM 0 HD11 LEU A 32 0.514 3.237 -6.513 1.00 2.10 H new ATOM 0 HD12 LEU A 32 1.686 4.245 -5.631 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.831 2.472 -5.593 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -1.189 1.937 -5.282 1.00 2.03 H new ATOM 0 HD22 LEU A 32 0.062 1.122 -4.314 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -1.258 1.999 -3.505 1.00 2.03 H new ATOM 456 N ALA A 33 -1.730 3.415 -1.302 1.00 1.17 N ATOM 457 CA ALA A 33 -2.675 2.634 -0.513 1.00 1.05 C ATOM 458 C ALA A 33 -3.464 1.663 -1.382 1.00 0.96 C ATOM 459 O ALA A 33 -3.999 2.041 -2.423 1.00 1.10 O ATOM 460 CB ALA A 33 -3.622 3.558 0.241 1.00 1.13 C ATOM 0 H ALA A 33 -2.160 4.026 -1.996 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.103 2.046 0.205 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.322 2.962 0.826 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -3.048 4.202 0.908 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -4.174 4.172 -0.470 1.00 1.13 H new ATOM 466 N VAL A 34 -3.542 0.411 -0.933 1.00 0.82 N ATOM 467 CA VAL A 34 -4.280 -0.630 -1.643 1.00 0.77 C ATOM 468 C VAL A 34 -4.719 -1.715 -0.671 1.00 0.66 C ATOM 469 O VAL A 34 -3.959 -2.101 0.220 1.00 0.62 O ATOM 470 CB VAL A 34 -3.446 -1.297 -2.770 1.00 0.80 C ATOM 471 CG1 VAL A 34 -2.997 -0.277 -3.808 1.00 0.95 C ATOM 472 CG2 VAL A 34 -2.247 -2.040 -2.198 1.00 0.76 C ATOM 0 H VAL A 34 -3.098 0.092 -0.072 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.140 -0.140 -2.098 1.00 0.77 H new ATOM 0 HB VAL A 34 -4.092 -2.021 -3.267 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -2.416 -0.778 -4.582 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -3.871 0.193 -4.258 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -2.382 0.484 -3.328 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.681 -2.497 -3.010 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.608 -1.340 -1.660 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -2.592 -2.816 -1.514 1.00 0.76 H new ATOM 482 N HIS A 35 -5.934 -2.221 -0.844 1.00 0.69 N ATOM 483 CA HIS A 35 -6.425 -3.278 0.028 1.00 0.66 C ATOM 484 C HIS A 35 -5.601 -4.542 -0.188 1.00 0.59 C ATOM 485 O HIS A 35 -5.420 -4.984 -1.323 1.00 0.67 O ATOM 486 CB HIS A 35 -7.905 -3.579 -0.227 1.00 0.77 C ATOM 487 CG HIS A 35 -8.802 -2.379 -0.192 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.316 -1.840 -1.345 1.00 1.32 N ATOM 489 CD2 HIS A 35 -9.255 -1.667 0.869 1.00 1.22 C ATOM 490 CE1 HIS A 35 -10.069 -0.822 -0.967 1.00 1.55 C ATOM 491 NE2 HIS A 35 -10.063 -0.678 0.368 1.00 1.49 N ATOM 0 H HIS A 35 -6.587 -1.922 -1.568 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.325 -2.938 1.059 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -8.002 -4.060 -1.200 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -8.250 -4.296 0.518 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -9.024 -1.844 1.909 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.619 -0.187 -1.645 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.563 0.030 0.906 1.00 1.49 H new ATOM 499 N GLN A 36 -5.094 -5.119 0.899 1.00 0.62 N ATOM 500 CA GLN A 36 -4.285 -6.339 0.814 1.00 0.70 C ATOM 501 C GLN A 36 -5.047 -7.472 0.116 1.00 0.75 C ATOM 502 O GLN A 36 -4.437 -8.397 -0.412 1.00 0.89 O ATOM 503 CB GLN A 36 -3.823 -6.797 2.203 1.00 0.86 C ATOM 504 CG GLN A 36 -4.892 -6.707 3.284 1.00 0.88 C ATOM 505 CD GLN A 36 -5.428 -8.062 3.710 1.00 0.98 C ATOM 506 OE1 GLN A 36 -5.024 -9.100 3.186 1.00 1.59 O ATOM 507 NE2 GLN A 36 -6.342 -8.053 4.672 1.00 0.99 N ATOM 0 H GLN A 36 -5.227 -4.766 1.847 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.406 -6.097 0.216 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.478 -7.829 2.136 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -2.967 -6.194 2.505 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -4.478 -6.198 4.154 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -5.717 -6.095 2.920 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -6.647 -7.168 5.077 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -6.739 -8.931 5.006 1.00 0.99 H new ATOM 516 N GLU A 37 -6.380 -7.380 0.089 1.00 0.74 N ATOM 517 CA GLU A 37 -7.208 -8.385 -0.575 1.00 0.87 C ATOM 518 C GLU A 37 -7.412 -8.012 -2.037 1.00 0.92 C ATOM 519 O GLU A 37 -7.699 -8.863 -2.879 1.00 1.09 O ATOM 520 CB GLU A 37 -8.558 -8.520 0.130 1.00 0.93 C ATOM 521 CG GLU A 37 -8.618 -9.684 1.104 1.00 1.48 C ATOM 522 CD GLU A 37 -9.428 -10.854 0.578 1.00 1.94 C ATOM 523 OE1 GLU A 37 -10.496 -10.619 -0.027 1.00 2.46 O ATOM 524 OE2 GLU A 37 -8.993 -12.010 0.770 1.00 2.59 O ATOM 0 H GLU A 37 -6.906 -6.620 0.520 1.00 0.74 H new ATOM 0 HA GLU A 37 -6.695 -9.346 -0.524 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -8.773 -7.596 0.667 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -9.340 -8.643 -0.619 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -7.605 -10.020 1.323 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -9.051 -9.342 2.044 1.00 1.48 H new ATOM 531 N CYS A 38 -7.247 -6.725 -2.323 1.00 0.83 N ATOM 532 CA CYS A 38 -7.389 -6.198 -3.661 1.00 0.95 C ATOM 533 C CYS A 38 -6.151 -6.523 -4.486 1.00 1.02 C ATOM 534 O CYS A 38 -6.246 -6.960 -5.632 1.00 1.19 O ATOM 535 CB CYS A 38 -7.566 -4.686 -3.581 1.00 0.94 C ATOM 536 SG CYS A 38 -9.167 -4.074 -4.192 1.00 1.48 S ATOM 0 H CYS A 38 -7.010 -6.021 -1.624 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.258 -6.650 -4.138 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.445 -4.374 -2.544 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -6.769 -4.210 -4.152 1.00 0.94 H new ATOM 541 N TYR A 39 -4.985 -6.289 -3.886 1.00 0.92 N ATOM 542 CA TYR A 39 -3.716 -6.541 -4.553 1.00 1.03 C ATOM 543 C TYR A 39 -3.417 -8.039 -4.676 1.00 1.18 C ATOM 544 O TYR A 39 -2.654 -8.453 -5.552 1.00 1.37 O ATOM 545 CB TYR A 39 -2.580 -5.839 -3.805 1.00 0.96 C ATOM 546 CG TYR A 39 -1.456 -5.365 -4.703 1.00 1.12 C ATOM 547 CD1 TYR A 39 -0.471 -6.244 -5.135 1.00 1.68 C ATOM 548 CD2 TYR A 39 -1.381 -4.041 -5.117 1.00 1.53 C ATOM 549 CE1 TYR A 39 0.559 -5.816 -5.951 1.00 1.87 C ATOM 550 CE2 TYR A 39 -0.356 -3.606 -5.934 1.00 1.72 C ATOM 551 CZ TYR A 39 0.613 -4.497 -6.348 1.00 1.59 C ATOM 552 OH TYR A 39 1.637 -4.066 -7.159 1.00 1.87 O ATOM 0 H TYR A 39 -4.897 -5.925 -2.937 1.00 0.92 H new ATOM 0 HA TYR A 39 -3.792 -6.138 -5.563 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -2.987 -4.983 -3.266 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -2.173 -6.521 -3.059 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -0.511 -7.279 -4.828 1.00 1.68 H new ATOM 0 HD2 TYR A 39 -2.137 -3.340 -4.795 1.00 1.53 H new ATOM 0 HE1 TYR A 39 1.318 -6.512 -6.276 1.00 1.87 H new ATOM 0 HE2 TYR A 39 -0.313 -2.573 -6.247 1.00 1.72 H new ATOM 0 HH TYR A 39 1.526 -3.110 -7.346 1.00 1.87 H new ATOM 562 N GLY A 40 -4.011 -8.846 -3.795 1.00 1.18 N ATOM 563 CA GLY A 40 -3.782 -10.284 -3.829 1.00 1.43 C ATOM 564 C GLY A 40 -2.916 -10.776 -2.678 1.00 1.35 C ATOM 565 O GLY A 40 -2.429 -11.908 -2.703 1.00 1.68 O ATOM 0 H GLY A 40 -4.645 -8.531 -3.061 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -4.742 -10.800 -3.801 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -3.306 -10.548 -4.773 1.00 1.43 H new ATOM 569 N VAL A 41 -2.728 -9.929 -1.665 1.00 1.19 N ATOM 570 CA VAL A 41 -1.924 -10.285 -0.499 1.00 1.17 C ATOM 571 C VAL A 41 -2.731 -11.159 0.463 1.00 1.34 C ATOM 572 O VAL A 41 -3.895 -10.869 0.741 1.00 1.45 O ATOM 573 CB VAL A 41 -1.434 -9.025 0.247 1.00 1.07 C ATOM 574 CG1 VAL A 41 -0.477 -9.397 1.370 1.00 1.22 C ATOM 575 CG2 VAL A 41 -0.773 -8.048 -0.718 1.00 1.28 C ATOM 0 H VAL A 41 -3.124 -8.989 -1.630 1.00 1.19 H new ATOM 0 HA VAL A 41 -1.057 -10.841 -0.856 1.00 1.17 H new ATOM 0 HB VAL A 41 -2.303 -8.536 0.688 1.00 1.07 H new ATOM 0 HG11 VAL A 41 -0.146 -8.493 1.880 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.985 -10.049 2.080 1.00 1.22 H new ATOM 0 HG13 VAL A 41 0.387 -9.916 0.955 1.00 1.22 H new ATOM 0 HG21 VAL A 41 -0.436 -7.168 -0.171 1.00 1.28 H new ATOM 0 HG22 VAL A 41 0.082 -8.529 -1.194 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -1.492 -7.747 -1.481 1.00 1.28 H new ATOM 585 N PRO A 42 -2.127 -12.247 0.982 1.00 1.57 N ATOM 586 CA PRO A 42 -2.807 -13.160 1.912 1.00 1.85 C ATOM 587 C PRO A 42 -3.279 -12.454 3.184 1.00 1.54 C ATOM 588 O PRO A 42 -4.419 -12.631 3.612 1.00 1.66 O ATOM 589 CB PRO A 42 -1.740 -14.214 2.241 1.00 2.31 C ATOM 590 CG PRO A 42 -0.441 -13.585 1.867 1.00 2.31 C ATOM 591 CD PRO A 42 -0.745 -12.676 0.711 1.00 1.78 C ATOM 0 HA PRO A 42 -3.711 -13.582 1.472 1.00 1.85 H new ATOM 0 HB2 PRO A 42 -1.760 -14.478 3.298 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -1.908 -15.133 1.680 1.00 2.31 H new ATOM 0 HG2 PRO A 42 -0.022 -13.027 2.704 1.00 2.31 H new ATOM 0 HG3 PRO A 42 0.293 -14.341 1.588 1.00 2.31 H new ATOM 0 HD2 PRO A 42 -0.060 -11.829 0.672 1.00 1.78 H new ATOM 0 HD3 PRO A 42 -0.664 -13.196 -0.244 1.00 1.78 H new ATOM 599 N TYR A 43 -2.396 -11.656 3.783 1.00 1.33 N ATOM 600 CA TYR A 43 -2.723 -10.925 5.005 1.00 1.25 C ATOM 601 C TYR A 43 -1.671 -9.858 5.299 1.00 1.39 C ATOM 602 O TYR A 43 -0.747 -9.652 4.509 1.00 1.72 O ATOM 603 CB TYR A 43 -2.847 -11.889 6.199 1.00 1.44 C ATOM 604 CG TYR A 43 -1.835 -13.020 6.207 1.00 1.93 C ATOM 605 CD1 TYR A 43 -0.560 -12.861 5.672 1.00 2.52 C ATOM 606 CD2 TYR A 43 -2.165 -14.254 6.751 1.00 2.76 C ATOM 607 CE1 TYR A 43 0.353 -13.897 5.683 1.00 3.43 C ATOM 608 CE2 TYR A 43 -1.255 -15.295 6.768 1.00 3.65 C ATOM 609 CZ TYR A 43 0.001 -15.112 6.230 1.00 3.86 C ATOM 610 OH TYR A 43 0.907 -16.148 6.240 1.00 4.92 O ATOM 0 H TYR A 43 -1.448 -11.500 3.441 1.00 1.33 H new ATOM 0 HA TYR A 43 -3.683 -10.432 4.853 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -2.742 -11.319 7.122 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -3.850 -12.316 6.201 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -0.280 -11.911 5.241 1.00 2.52 H new ATOM 0 HD2 TYR A 43 -3.150 -14.403 7.168 1.00 2.76 H new ATOM 0 HE1 TYR A 43 1.339 -13.756 5.265 1.00 3.43 H new ATOM 0 HE2 TYR A 43 -1.527 -16.247 7.201 1.00 3.65 H new ATOM 0 HH TYR A 43 0.501 -16.934 6.663 1.00 4.92 H new ATOM 620 N ILE A 44 -1.811 -9.187 6.441 1.00 1.56 N ATOM 621 CA ILE A 44 -0.864 -8.147 6.842 1.00 1.89 C ATOM 622 C ILE A 44 0.394 -8.767 7.456 1.00 2.05 C ATOM 623 O ILE A 44 0.334 -9.357 8.537 1.00 2.28 O ATOM 624 CB ILE A 44 -1.489 -7.164 7.858 1.00 2.26 C ATOM 625 CG1 ILE A 44 -2.856 -6.675 7.367 1.00 2.82 C ATOM 626 CG2 ILE A 44 -0.553 -5.985 8.096 1.00 2.63 C ATOM 627 CD1 ILE A 44 -4.027 -7.420 7.971 1.00 3.46 C ATOM 0 H ILE A 44 -2.570 -9.344 7.104 1.00 1.56 H new ATOM 0 HA ILE A 44 -0.599 -7.595 5.940 1.00 1.89 H new ATOM 0 HB ILE A 44 -1.634 -7.689 8.802 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -2.955 -5.614 7.597 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -2.897 -6.771 6.282 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -1.005 -5.300 8.813 1.00 2.63 H new ATOM 0 HG22 ILE A 44 0.396 -6.348 8.490 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -0.380 -5.462 7.155 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -4.959 -7.016 7.574 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -3.954 -8.478 7.720 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -4.013 -7.303 9.055 1.00 3.46 H new ATOM 639 N PRO A 45 1.551 -8.651 6.769 1.00 2.07 N ATOM 640 CA PRO A 45 2.825 -9.207 7.252 1.00 2.37 C ATOM 641 C PRO A 45 3.347 -8.480 8.494 1.00 2.75 C ATOM 642 O PRO A 45 2.713 -7.547 8.989 1.00 2.88 O ATOM 643 CB PRO A 45 3.788 -9.002 6.069 1.00 2.32 C ATOM 644 CG PRO A 45 2.923 -8.658 4.902 1.00 2.13 C ATOM 645 CD PRO A 45 1.715 -7.976 5.473 1.00 1.97 C ATOM 0 HA PRO A 45 2.718 -10.249 7.554 1.00 2.37 H new ATOM 0 HB2 PRO A 45 4.501 -8.204 6.277 1.00 2.32 H new ATOM 0 HB3 PRO A 45 4.368 -9.904 5.875 1.00 2.32 H new ATOM 0 HG2 PRO A 45 3.448 -8.004 4.206 1.00 2.13 H new ATOM 0 HG3 PRO A 45 2.641 -9.553 4.348 1.00 2.13 H new ATOM 0 HD2 PRO A 45 1.872 -6.904 5.591 1.00 1.97 H new ATOM 0 HD3 PRO A 45 0.839 -8.102 4.836 1.00 1.97 H new ATOM 653 N GLU A 46 4.506 -8.914 8.992 1.00 3.10 N ATOM 654 CA GLU A 46 5.110 -8.301 10.177 1.00 3.50 C ATOM 655 C GLU A 46 5.587 -6.881 9.876 1.00 3.03 C ATOM 656 O GLU A 46 5.335 -5.960 10.654 1.00 3.32 O ATOM 657 CB GLU A 46 6.281 -9.150 10.686 1.00 3.94 C ATOM 658 CG GLU A 46 6.006 -9.821 12.024 1.00 4.72 C ATOM 659 CD GLU A 46 6.215 -8.894 13.211 1.00 5.19 C ATOM 660 OE1 GLU A 46 5.879 -7.696 13.102 1.00 5.58 O ATOM 661 OE2 GLU A 46 6.714 -9.370 14.252 1.00 5.53 O ATOM 0 H GLU A 46 5.044 -9.685 8.595 1.00 3.10 H new ATOM 0 HA GLU A 46 4.346 -8.252 10.953 1.00 3.50 H new ATOM 0 HB2 GLU A 46 6.514 -9.915 9.946 1.00 3.94 H new ATOM 0 HB3 GLU A 46 7.164 -8.518 10.780 1.00 3.94 H new ATOM 0 HG2 GLU A 46 4.980 -10.189 12.035 1.00 4.72 H new ATOM 0 HG3 GLU A 46 6.657 -10.689 12.129 1.00 4.72 H new ATOM 668 N GLY A 47 6.271 -6.712 8.744 1.00 2.57 N ATOM 669 CA GLY A 47 6.766 -5.400 8.361 1.00 2.25 C ATOM 670 C GLY A 47 5.672 -4.515 7.792 1.00 1.99 C ATOM 671 O GLY A 47 4.603 -4.378 8.389 1.00 2.73 O ATOM 0 H GLY A 47 6.490 -7.460 8.087 1.00 2.57 H new ATOM 0 HA2 GLY A 47 7.209 -4.913 9.230 1.00 2.25 H new ATOM 0 HA3 GLY A 47 7.559 -5.515 7.622 1.00 2.25 H new ATOM 675 N GLN A 48 5.937 -3.910 6.636 1.00 1.64 N ATOM 676 CA GLN A 48 4.965 -3.034 5.986 1.00 2.18 C ATOM 677 C GLN A 48 4.613 -3.552 4.587 1.00 1.91 C ATOM 678 O GLN A 48 4.758 -4.744 4.306 1.00 1.93 O ATOM 679 CB GLN A 48 5.532 -1.612 5.903 1.00 2.91 C ATOM 680 CG GLN A 48 4.549 -0.531 6.328 1.00 3.68 C ATOM 681 CD GLN A 48 4.832 -0.002 7.721 1.00 4.64 C ATOM 682 OE1 GLN A 48 3.965 -0.030 8.596 1.00 5.09 O ATOM 683 NE2 GLN A 48 6.050 0.484 7.936 1.00 5.34 N ATOM 0 H GLN A 48 6.817 -4.010 6.130 1.00 1.64 H new ATOM 0 HA GLN A 48 4.050 -3.023 6.579 1.00 2.18 H new ATOM 0 HB2 GLN A 48 6.421 -1.548 6.531 1.00 2.91 H new ATOM 0 HB3 GLN A 48 5.851 -1.418 4.879 1.00 2.91 H new ATOM 0 HG2 GLN A 48 4.589 0.293 5.615 1.00 3.68 H new ATOM 0 HG3 GLN A 48 3.536 -0.932 6.294 1.00 3.68 H new ATOM 0 HE21 GLN A 48 6.738 0.488 7.183 1.00 5.34 H new ATOM 0 HE22 GLN A 48 6.297 0.853 8.854 1.00 5.34 H new ATOM 692 N TRP A 49 4.156 -2.652 3.711 1.00 2.10 N ATOM 693 CA TRP A 49 3.795 -3.018 2.351 1.00 1.86 C ATOM 694 C TRP A 49 4.638 -2.252 1.334 1.00 1.50 C ATOM 695 O TRP A 49 4.839 -1.045 1.467 1.00 1.57 O ATOM 696 CB TRP A 49 2.313 -2.740 2.095 1.00 2.07 C ATOM 697 CG TRP A 49 1.843 -3.315 0.801 1.00 1.66 C ATOM 698 CD1 TRP A 49 1.681 -4.634 0.521 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.503 -2.601 -0.394 1.00 1.32 C ATOM 700 NE1 TRP A 49 1.253 -4.795 -0.774 1.00 1.42 N ATOM 701 CE2 TRP A 49 1.138 -3.560 -1.358 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.469 -1.246 -0.743 1.00 1.49 C ATOM 703 CZ2 TRP A 49 0.745 -3.206 -2.648 1.00 0.99 C ATOM 704 CZ3 TRP A 49 1.079 -0.899 -2.022 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.722 -1.874 -2.961 1.00 1.26 C ATOM 0 H TRP A 49 4.029 -1.663 3.927 1.00 2.10 H new ATOM 0 HA TRP A 49 3.987 -4.085 2.235 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.722 -3.156 2.911 1.00 2.07 H new ATOM 0 HB3 TRP A 49 2.143 -1.663 2.095 1.00 2.07 H new ATOM 0 HD1 TRP A 49 1.863 -5.440 1.216 1.00 1.75 H new ATOM 0 HE1 TRP A 49 1.053 -5.687 -1.227 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.742 -0.486 -0.026 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.469 -3.956 -3.374 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 1.049 0.143 -2.303 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.422 -1.569 -3.953 1.00 1.26 H new ATOM 716 N LEU A 50 5.116 -2.961 0.312 1.00 1.29 N ATOM 717 CA LEU A 50 5.922 -2.347 -0.739 1.00 1.10 C ATOM 718 C LEU A 50 5.289 -2.599 -2.106 1.00 1.01 C ATOM 719 O LEU A 50 5.342 -3.715 -2.623 1.00 1.05 O ATOM 720 CB LEU A 50 7.356 -2.898 -0.744 1.00 1.13 C ATOM 721 CG LEU A 50 8.284 -2.393 0.372 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.632 -0.926 0.161 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.657 -2.609 1.743 1.00 2.25 C ATOM 0 H LEU A 50 4.958 -3.961 0.191 1.00 1.29 H new ATOM 0 HA LEU A 50 5.960 -1.277 -0.537 1.00 1.10 H new ATOM 0 HB2 LEU A 50 7.305 -3.985 -0.681 1.00 1.13 H new ATOM 0 HB3 LEU A 50 7.812 -2.656 -1.704 1.00 1.13 H new ATOM 0 HG LEU A 50 9.207 -2.971 0.330 1.00 1.37 H new ATOM 0 HD11 LEU A 50 9.290 -0.589 0.962 1.00 1.45 H new ATOM 0 HD12 LEU A 50 9.137 -0.806 -0.797 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.719 -0.331 0.167 1.00 1.45 H new ATOM 0 HD21 LEU A 50 8.334 -2.243 2.515 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.713 -2.066 1.801 1.00 2.25 H new ATOM 0 HD23 LEU A 50 7.474 -3.673 1.896 1.00 2.25 H new ATOM 735 N CYS A 51 4.706 -1.554 -2.690 1.00 1.04 N ATOM 736 CA CYS A 51 4.083 -1.659 -4.007 1.00 1.10 C ATOM 737 C CYS A 51 5.105 -2.133 -5.037 1.00 1.15 C ATOM 738 O CYS A 51 6.313 -2.084 -4.798 1.00 1.15 O ATOM 739 CB CYS A 51 3.480 -0.313 -4.434 1.00 1.28 C ATOM 740 SG CYS A 51 4.709 0.956 -4.885 1.00 2.02 S ATOM 0 H CYS A 51 4.652 -0.625 -2.272 1.00 1.04 H new ATOM 0 HA CYS A 51 3.277 -2.390 -3.948 1.00 1.10 H new ATOM 0 HB2 CYS A 51 2.819 -0.479 -5.284 1.00 1.28 H new ATOM 0 HB3 CYS A 51 2.863 0.069 -3.620 1.00 1.28 H new ATOM 745 N ARG A 52 4.616 -2.609 -6.177 1.00 1.26 N ATOM 746 CA ARG A 52 5.486 -3.115 -7.240 1.00 1.42 C ATOM 747 C ARG A 52 6.551 -2.098 -7.672 1.00 1.50 C ATOM 748 O ARG A 52 7.563 -2.482 -8.258 1.00 1.61 O ATOM 749 CB ARG A 52 4.653 -3.525 -8.454 1.00 1.61 C ATOM 750 CG ARG A 52 4.198 -4.977 -8.415 1.00 1.88 C ATOM 751 CD ARG A 52 3.205 -5.287 -9.525 1.00 2.15 C ATOM 752 NE ARG A 52 3.837 -5.308 -10.847 1.00 2.66 N ATOM 753 CZ ARG A 52 3.286 -5.862 -11.929 1.00 3.21 C ATOM 754 NH1 ARG A 52 2.092 -6.445 -11.858 1.00 3.46 N ATOM 755 NH2 ARG A 52 3.929 -5.833 -13.091 1.00 4.03 N ATOM 0 H ARG A 52 3.620 -2.656 -6.392 1.00 1.26 H new ATOM 0 HA ARG A 52 6.007 -3.981 -6.831 1.00 1.42 H new ATOM 0 HB2 ARG A 52 3.777 -2.880 -8.519 1.00 1.61 H new ATOM 0 HB3 ARG A 52 5.238 -3.360 -9.359 1.00 1.61 H new ATOM 0 HG2 ARG A 52 5.064 -5.632 -8.509 1.00 1.88 H new ATOM 0 HG3 ARG A 52 3.741 -5.189 -7.448 1.00 1.88 H new ATOM 0 HD2 ARG A 52 2.738 -6.253 -9.333 1.00 2.15 H new ATOM 0 HD3 ARG A 52 2.410 -4.542 -9.517 1.00 2.15 H new ATOM 0 HE ARG A 52 4.754 -4.873 -10.946 1.00 2.66 H new ATOM 0 HH11 ARG A 52 1.589 -6.471 -10.971 1.00 3.46 H new ATOM 0 HH12 ARG A 52 1.679 -6.866 -12.691 1.00 3.46 H new ATOM 0 HH21 ARG A 52 4.844 -5.387 -13.156 1.00 4.03 H new ATOM 0 HH22 ARG A 52 3.508 -6.257 -13.918 1.00 4.03 H new ATOM 769 N HIS A 53 6.339 -0.811 -7.389 1.00 1.54 N ATOM 770 CA HIS A 53 7.302 0.214 -7.776 1.00 1.68 C ATOM 771 C HIS A 53 8.480 0.243 -6.815 1.00 1.52 C ATOM 772 O HIS A 53 9.632 0.362 -7.237 1.00 1.58 O ATOM 773 CB HIS A 53 6.631 1.589 -7.820 1.00 1.89 C ATOM 774 CG HIS A 53 5.434 1.646 -8.719 1.00 2.25 C ATOM 775 ND1 HIS A 53 4.137 1.624 -8.248 1.00 2.70 N ATOM 776 CD2 HIS A 53 5.339 1.720 -10.068 1.00 2.82 C ATOM 777 CE1 HIS A 53 3.298 1.684 -9.267 1.00 3.10 C ATOM 778 NE2 HIS A 53 4.003 1.744 -10.382 1.00 3.17 N ATOM 0 H HIS A 53 5.517 -0.459 -6.898 1.00 1.54 H new ATOM 0 HA HIS A 53 7.673 -0.032 -8.771 1.00 1.68 H new ATOM 0 HB2 HIS A 53 6.330 1.869 -6.811 1.00 1.89 H new ATOM 0 HB3 HIS A 53 7.360 2.329 -8.152 1.00 1.89 H new ATOM 0 HD1 HIS A 53 3.868 1.570 -7.266 1.00 2.70 H new ATOM 0 HD2 HIS A 53 6.162 1.754 -10.767 1.00 2.82 H new ATOM 0 HE1 HIS A 53 2.220 1.684 -9.200 1.00 3.10 H new ATOM 787 N CYS A 54 8.190 0.138 -5.523 1.00 1.39 N ATOM 788 CA CYS A 54 9.234 0.159 -4.514 1.00 1.32 C ATOM 789 C CYS A 54 9.888 -1.206 -4.357 1.00 1.19 C ATOM 790 O CYS A 54 11.116 -1.316 -4.371 1.00 1.24 O ATOM 791 CB CYS A 54 8.688 0.657 -3.187 1.00 1.39 C ATOM 792 SG CYS A 54 7.196 -0.192 -2.590 1.00 1.89 S ATOM 0 H CYS A 54 7.244 0.038 -5.154 1.00 1.39 H new ATOM 0 HA CYS A 54 10.005 0.853 -4.849 1.00 1.32 H new ATOM 0 HB2 CYS A 54 9.468 0.558 -2.432 1.00 1.39 H new ATOM 0 HB3 CYS A 54 8.468 1.720 -3.280 1.00 1.39 H new ATOM 797 N LEU A 55 9.068 -2.249 -4.222 1.00 1.11 N ATOM 798 CA LEU A 55 9.592 -3.603 -4.088 1.00 1.12 C ATOM 799 C LEU A 55 10.460 -3.948 -5.295 1.00 1.27 C ATOM 800 O LEU A 55 11.393 -4.744 -5.192 1.00 1.39 O ATOM 801 CB LEU A 55 8.455 -4.624 -3.931 1.00 1.16 C ATOM 802 CG LEU A 55 7.632 -4.904 -5.195 1.00 1.27 C ATOM 803 CD1 LEU A 55 8.349 -5.895 -6.102 1.00 1.51 C ATOM 804 CD2 LEU A 55 6.253 -5.428 -4.818 1.00 1.29 C ATOM 0 H LEU A 55 8.050 -2.181 -4.203 1.00 1.11 H new ATOM 0 HA LEU A 55 10.204 -3.647 -3.187 1.00 1.12 H new ATOM 0 HB2 LEU A 55 8.882 -5.564 -3.582 1.00 1.16 H new ATOM 0 HB3 LEU A 55 7.780 -4.271 -3.151 1.00 1.16 H new ATOM 0 HG LEU A 55 7.515 -3.969 -5.743 1.00 1.27 H new ATOM 0 HD11 LEU A 55 7.745 -6.077 -6.991 1.00 1.51 H new ATOM 0 HD12 LEU A 55 9.315 -5.485 -6.397 1.00 1.51 H new ATOM 0 HD13 LEU A 55 8.501 -6.833 -5.568 1.00 1.51 H new ATOM 0 HD21 LEU A 55 5.678 -5.623 -5.723 1.00 1.29 H new ATOM 0 HD22 LEU A 55 6.358 -6.351 -4.249 1.00 1.29 H new ATOM 0 HD23 LEU A 55 5.735 -4.685 -4.212 1.00 1.29 H new ATOM 816 N GLN A 56 10.156 -3.322 -6.437 1.00 1.35 N ATOM 817 CA GLN A 56 10.927 -3.549 -7.657 1.00 1.57 C ATOM 818 C GLN A 56 12.178 -2.669 -7.674 1.00 1.62 C ATOM 819 O GLN A 56 13.210 -3.061 -8.215 1.00 1.77 O ATOM 820 CB GLN A 56 10.074 -3.272 -8.895 1.00 1.75 C ATOM 821 CG GLN A 56 10.798 -3.529 -10.207 1.00 1.99 C ATOM 822 CD GLN A 56 9.892 -3.361 -11.410 1.00 2.23 C ATOM 823 OE1 GLN A 56 9.638 -2.243 -11.858 1.00 2.65 O ATOM 824 NE2 GLN A 56 9.400 -4.475 -11.941 1.00 2.75 N ATOM 0 H GLN A 56 9.387 -2.660 -6.539 1.00 1.35 H new ATOM 0 HA GLN A 56 11.234 -4.595 -7.673 1.00 1.57 H new ATOM 0 HB2 GLN A 56 9.180 -3.894 -8.856 1.00 1.75 H new ATOM 0 HB3 GLN A 56 9.741 -2.234 -8.871 1.00 1.75 H new ATOM 0 HG2 GLN A 56 11.642 -2.845 -10.293 1.00 1.99 H new ATOM 0 HG3 GLN A 56 11.206 -4.540 -10.202 1.00 1.99 H new ATOM 0 HE21 GLN A 56 9.637 -5.381 -11.537 1.00 2.75 H new ATOM 0 HE22 GLN A 56 8.785 -4.424 -12.753 1.00 2.75 H new ATOM 833 N SER A 57 12.075 -1.479 -7.077 1.00 1.55 N ATOM 834 CA SER A 57 13.199 -0.541 -7.018 1.00 1.67 C ATOM 835 C SER A 57 14.437 -1.210 -6.425 1.00 1.67 C ATOM 836 O SER A 57 15.519 -1.162 -7.015 1.00 1.86 O ATOM 837 CB SER A 57 12.824 0.691 -6.186 1.00 1.73 C ATOM 838 OG SER A 57 12.451 1.777 -7.017 1.00 2.27 O ATOM 0 H SER A 57 11.224 -1.142 -6.627 1.00 1.55 H new ATOM 0 HA SER A 57 13.429 -0.227 -8.036 1.00 1.67 H new ATOM 0 HB2 SER A 57 12.001 0.443 -5.516 1.00 1.73 H new ATOM 0 HB3 SER A 57 13.668 0.981 -5.561 1.00 1.73 H new ATOM 0 HG SER A 57 11.519 1.668 -7.298 1.00 2.27 H new ATOM 844 N ARG A 58 14.276 -1.835 -5.259 1.00 1.56 N ATOM 845 CA ARG A 58 15.388 -2.513 -4.595 1.00 1.72 C ATOM 846 C ARG A 58 15.614 -3.916 -5.168 1.00 1.65 C ATOM 847 O ARG A 58 16.737 -4.421 -5.150 1.00 2.21 O ATOM 848 CB ARG A 58 15.146 -2.600 -3.088 1.00 2.06 C ATOM 849 CG ARG A 58 16.429 -2.718 -2.280 1.00 2.67 C ATOM 850 CD ARG A 58 16.198 -3.430 -0.958 1.00 3.34 C ATOM 851 NE ARG A 58 16.575 -4.842 -1.023 1.00 4.06 N ATOM 852 CZ ARG A 58 16.797 -5.606 0.049 1.00 4.74 C ATOM 853 NH1 ARG A 58 16.682 -5.100 1.274 1.00 4.89 N ATOM 854 NH2 ARG A 58 17.136 -6.881 -0.104 1.00 5.64 N ATOM 0 H ARG A 58 13.390 -1.886 -4.757 1.00 1.56 H new ATOM 0 HA ARG A 58 16.285 -1.921 -4.778 1.00 1.72 H new ATOM 0 HB2 ARG A 58 14.600 -1.715 -2.763 1.00 2.06 H new ATOM 0 HB3 ARG A 58 14.512 -3.461 -2.878 1.00 2.06 H new ATOM 0 HG2 ARG A 58 17.175 -3.261 -2.860 1.00 2.67 H new ATOM 0 HG3 ARG A 58 16.833 -1.723 -2.092 1.00 2.67 H new ATOM 0 HD2 ARG A 58 16.774 -2.937 -0.175 1.00 3.34 H new ATOM 0 HD3 ARG A 58 15.147 -3.348 -0.681 1.00 3.34 H new ATOM 0 HE ARG A 58 16.674 -5.269 -1.944 1.00 4.06 H new ATOM 0 HH11 ARG A 58 16.422 -4.122 1.399 1.00 4.89 H new ATOM 0 HH12 ARG A 58 16.853 -5.690 2.088 1.00 4.89 H new ATOM 0 HH21 ARG A 58 17.227 -7.276 -1.040 1.00 5.64 H new ATOM 0 HH22 ARG A 58 17.306 -7.465 0.715 1.00 5.64 H new ATOM 868 N ALA A 59 14.546 -4.541 -5.669 1.00 1.80 N ATOM 869 CA ALA A 59 14.643 -5.886 -6.242 1.00 2.05 C ATOM 870 C ALA A 59 14.957 -5.849 -7.744 1.00 2.29 C ATOM 871 O ALA A 59 14.828 -6.864 -8.432 1.00 2.79 O ATOM 872 CB ALA A 59 13.353 -6.659 -5.991 1.00 2.41 C ATOM 0 H ALA A 59 13.608 -4.140 -5.690 1.00 1.80 H new ATOM 0 HA ALA A 59 15.471 -6.395 -5.748 1.00 2.05 H new ATOM 0 HB1 ALA A 59 13.437 -7.657 -6.421 1.00 2.41 H new ATOM 0 HB2 ALA A 59 13.180 -6.740 -4.918 1.00 2.41 H new ATOM 0 HB3 ALA A 59 12.518 -6.133 -6.454 1.00 2.41 H new ATOM 878 N ARG A 60 15.371 -4.685 -8.252 1.00 2.62 N ATOM 879 CA ARG A 60 15.698 -4.538 -9.669 1.00 3.23 C ATOM 880 C ARG A 60 17.121 -5.009 -9.960 1.00 3.45 C ATOM 881 O ARG A 60 17.328 -5.883 -10.802 1.00 3.81 O ATOM 882 CB ARG A 60 15.525 -3.084 -10.116 1.00 3.95 C ATOM 883 CG ARG A 60 14.570 -2.923 -11.284 1.00 4.72 C ATOM 884 CD ARG A 60 14.335 -1.459 -11.620 1.00 5.53 C ATOM 885 NE ARG A 60 15.497 -0.851 -12.266 1.00 6.27 N ATOM 886 CZ ARG A 60 15.796 -0.995 -13.561 1.00 6.96 C ATOM 887 NH1 ARG A 60 15.028 -1.742 -14.353 1.00 7.06 N ATOM 888 NH2 ARG A 60 16.870 -0.400 -14.064 1.00 7.83 N ATOM 0 H ARG A 60 15.487 -3.833 -7.703 1.00 2.62 H new ATOM 0 HA ARG A 60 15.008 -5.165 -10.234 1.00 3.23 H new ATOM 0 HB2 ARG A 60 15.161 -2.494 -9.275 1.00 3.95 H new ATOM 0 HB3 ARG A 60 16.498 -2.678 -10.393 1.00 3.95 H new ATOM 0 HG2 ARG A 60 14.973 -3.437 -12.157 1.00 4.72 H new ATOM 0 HG3 ARG A 60 13.619 -3.399 -11.045 1.00 4.72 H new ATOM 0 HD2 ARG A 60 13.469 -1.372 -12.276 1.00 5.53 H new ATOM 0 HD3 ARG A 60 14.100 -0.911 -10.708 1.00 5.53 H new ATOM 0 HE ARG A 60 16.119 -0.281 -11.693 1.00 6.27 H new ATOM 0 HH11 ARG A 60 14.205 -2.209 -13.972 1.00 7.06 H new ATOM 0 HH12 ARG A 60 15.263 -1.847 -15.340 1.00 7.06 H new ATOM 0 HH21 ARG A 60 17.467 0.167 -13.463 1.00 7.83 H new ATOM 0 HH22 ARG A 60 17.098 -0.510 -15.052 1.00 7.83 H new ATOM 902 N PRO A 61 18.129 -4.439 -9.267 1.00 3.90 N ATOM 903 CA PRO A 61 19.530 -4.811 -9.459 1.00 4.66 C ATOM 904 C PRO A 61 19.924 -6.047 -8.648 1.00 4.81 C ATOM 905 O PRO A 61 20.908 -6.024 -7.904 1.00 5.05 O ATOM 906 CB PRO A 61 20.273 -3.577 -8.956 1.00 5.46 C ATOM 907 CG PRO A 61 19.403 -3.029 -7.874 1.00 5.22 C ATOM 908 CD PRO A 61 17.982 -3.384 -8.239 1.00 4.30 C ATOM 0 HA PRO A 61 19.753 -5.077 -10.492 1.00 4.66 H new ATOM 0 HB2 PRO A 61 21.261 -3.837 -8.577 1.00 5.46 H new ATOM 0 HB3 PRO A 61 20.419 -2.849 -9.754 1.00 5.46 H new ATOM 0 HG2 PRO A 61 19.672 -3.455 -6.908 1.00 5.22 H new ATOM 0 HG3 PRO A 61 19.523 -1.949 -7.791 1.00 5.22 H new ATOM 0 HD2 PRO A 61 17.426 -3.745 -7.374 1.00 4.30 H new ATOM 0 HD3 PRO A 61 17.442 -2.521 -8.628 1.00 4.30 H new ATOM 916 N ALA A 62 19.149 -7.123 -8.795 1.00 5.17 N ATOM 917 CA ALA A 62 19.409 -8.369 -8.078 1.00 5.79 C ATOM 918 C ALA A 62 19.315 -8.171 -6.565 1.00 6.46 C ATOM 919 O ALA A 62 20.306 -7.865 -5.898 1.00 2.51 O ATOM 920 CB ALA A 62 20.772 -8.928 -8.467 1.00 6.16 C ATOM 0 H ALA A 62 18.334 -7.155 -9.407 1.00 5.17 H new ATOM 0 HA ALA A 62 18.642 -9.089 -8.363 1.00 5.79 H new ATOM 0 HB1 ALA A 62 20.953 -9.856 -7.925 1.00 6.16 H new ATOM 0 HB2 ALA A 62 20.793 -9.124 -9.539 1.00 6.16 H new ATOM 0 HB3 ALA A 62 21.547 -8.204 -8.215 1.00 6.16 H new TER 926 ALA A 62 HETATM 927 ZN ZN A 63 5.606 1.450 -2.844 1.00 1.00 ZN HETATM 928 ZN ZN A 64 -9.401 -1.947 -3.341 1.00 1.00 ZN