USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 580 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 15 GLN : amide:sc= -8.14! C(o=-8.1!,f=-8.7!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 1 SER N :NH3+ -162:sc= 0.0208 (180deg=0) USER MOD Set 2.2: A 1 SER OG : rot -162:sc= 0.243! USER MOD Set 2.3: A 59 THR OG1 : rot 7:sc= 0.862 USER MOD Single : A 2 HIS : no HD1:sc= -0.178 X(o=-0.18,f=-0.55) USER MOD Single : A 3 SER OG : rot 180:sc= -0.422 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 150:sc= 0 USER MOD Single : A 9 THR OG1 : rot -110:sc= -0.817 USER MOD Single : A 14 THR OG1 : rot 52:sc= 0.922 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -1.82 K(o=-1.8,f=-4!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -175:sc= -1.04 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot -65:sc= 0.915 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 56:sc= -0.529 USER MOD Single : A 73 THR OG1 : rot 90:sc= 1.21 USER MOD Single : A 75 SER OG : rot 3:sc= 0.0514 USER MOD Single : A 76 MET CE :methyl 180:sc= -0.238 (180deg=-0.238) USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.025 -7.315 9.736 1.00 6.29 N ATOM 2 CA SER A 1 -5.477 -6.716 8.532 1.00 5.74 C ATOM 3 C SER A 1 -3.958 -6.584 8.656 1.00 4.74 C ATOM 4 O SER A 1 -3.224 -7.527 8.367 1.00 5.61 O ATOM 5 CB SER A 1 -6.107 -5.348 8.260 1.00 5.82 C ATOM 6 OG SER A 1 -7.456 -5.462 7.812 1.00 7.10 O ATOM 0 H1 SER A 1 -6.979 -7.679 9.539 1.00 6.29 H new ATOM 0 H2 SER A 1 -5.413 -8.097 10.044 1.00 6.29 H new ATOM 0 H3 SER A 1 -6.076 -6.598 10.488 1.00 6.29 H new ATOM 0 HA SER A 1 -5.711 -7.368 7.691 1.00 5.74 H new ATOM 0 HB2 SER A 1 -6.076 -4.747 9.169 1.00 5.82 H new ATOM 0 HB3 SER A 1 -5.519 -4.821 7.509 1.00 5.82 H new ATOM 0 HG SER A 1 -7.728 -4.627 7.377 1.00 7.10 H new ATOM 12 N HIS A 2 -3.531 -5.406 9.089 1.00 3.68 N ATOM 13 CA HIS A 2 -2.113 -5.139 9.257 1.00 2.90 C ATOM 14 C HIS A 2 -1.363 -5.534 7.983 1.00 2.44 C ATOM 15 O HIS A 2 -1.978 -5.915 6.988 1.00 2.85 O ATOM 16 CB HIS A 2 -1.573 -5.837 10.505 1.00 3.08 C ATOM 17 CG HIS A 2 -1.792 -5.065 11.785 1.00 3.89 C ATOM 18 ND1 HIS A 2 -1.203 -5.421 12.986 1.00 4.58 N ATOM 19 CD2 HIS A 2 -2.540 -3.953 12.038 1.00 5.06 C ATOM 20 CE1 HIS A 2 -1.587 -4.556 13.912 1.00 5.74 C ATOM 21 NE2 HIS A 2 -2.416 -3.647 13.323 1.00 6.02 N ATOM 0 H HIS A 2 -4.143 -4.626 9.328 1.00 3.68 H new ATOM 0 HA HIS A 2 -1.955 -4.072 9.413 1.00 2.90 H new ATOM 0 HB2 HIS A 2 -2.048 -6.814 10.596 1.00 3.08 H new ATOM 0 HB3 HIS A 2 -0.505 -6.012 10.377 1.00 3.08 H new ATOM 0 HD2 HIS A 2 -3.133 -3.413 11.315 1.00 5.06 H new ATOM 0 HE1 HIS A 2 -1.295 -4.568 14.952 1.00 5.74 H new ATOM 0 HE2 HIS A 2 -2.866 -2.862 13.793 1.00 6.02 H new ATOM 29 N SER A 3 -0.044 -5.431 8.057 1.00 1.88 N ATOM 30 CA SER A 3 0.797 -5.774 6.922 1.00 1.55 C ATOM 31 C SER A 3 0.521 -4.819 5.758 1.00 1.47 C ATOM 32 O SER A 3 -0.468 -4.089 5.771 1.00 1.84 O ATOM 33 CB SER A 3 0.570 -7.222 6.485 1.00 1.93 C ATOM 34 OG SER A 3 0.949 -7.436 5.129 1.00 2.46 O ATOM 0 H SER A 3 0.463 -5.115 8.884 1.00 1.88 H new ATOM 0 HA SER A 3 1.839 -5.674 7.227 1.00 1.55 H new ATOM 0 HB2 SER A 3 1.141 -7.889 7.131 1.00 1.93 H new ATOM 0 HB3 SER A 3 -0.482 -7.478 6.612 1.00 1.93 H new ATOM 0 HG SER A 3 0.790 -8.373 4.889 1.00 2.46 H new ATOM 40 N VAL A 4 1.416 -4.854 4.781 1.00 1.42 N ATOM 41 CA VAL A 4 1.281 -4.002 3.613 1.00 1.38 C ATOM 42 C VAL A 4 2.329 -4.401 2.572 1.00 1.25 C ATOM 43 O VAL A 4 2.932 -3.541 1.932 1.00 1.66 O ATOM 44 CB VAL A 4 1.378 -2.531 4.025 1.00 1.50 C ATOM 45 CG1 VAL A 4 2.766 -2.207 4.579 1.00 1.85 C ATOM 46 CG2 VAL A 4 1.025 -1.610 2.855 1.00 2.59 C ATOM 0 H VAL A 4 2.237 -5.459 4.775 1.00 1.42 H new ATOM 0 HA VAL A 4 0.301 -4.134 3.155 1.00 1.38 H new ATOM 0 HB VAL A 4 0.652 -2.357 4.819 1.00 1.50 H new ATOM 0 HG11 VAL A 4 2.808 -1.156 4.864 1.00 1.85 H new ATOM 0 HG12 VAL A 4 2.963 -2.828 5.453 1.00 1.85 H new ATOM 0 HG13 VAL A 4 3.518 -2.406 3.815 1.00 1.85 H new ATOM 0 HG21 VAL A 4 1.102 -0.571 3.174 1.00 2.59 H new ATOM 0 HG22 VAL A 4 1.715 -1.788 2.031 1.00 2.59 H new ATOM 0 HG23 VAL A 4 0.006 -1.814 2.526 1.00 2.59 H new ATOM 56 N LYS A 5 2.514 -5.706 2.436 1.00 1.22 N ATOM 57 CA LYS A 5 3.479 -6.229 1.484 1.00 1.13 C ATOM 58 C LYS A 5 3.187 -5.650 0.098 1.00 1.17 C ATOM 59 O LYS A 5 2.336 -4.775 -0.046 1.00 1.32 O ATOM 60 CB LYS A 5 3.493 -7.758 1.521 1.00 1.25 C ATOM 61 CG LYS A 5 4.731 -8.278 2.254 1.00 1.43 C ATOM 62 CD LYS A 5 5.973 -8.190 1.363 1.00 2.05 C ATOM 63 CE LYS A 5 6.087 -9.419 0.460 1.00 2.32 C ATOM 64 NZ LYS A 5 7.345 -9.372 -0.319 1.00 3.01 N ATOM 0 H LYS A 5 2.012 -6.416 2.969 1.00 1.22 H new ATOM 0 HA LYS A 5 4.488 -5.917 1.754 1.00 1.13 H new ATOM 0 HB2 LYS A 5 2.593 -8.121 2.017 1.00 1.25 H new ATOM 0 HB3 LYS A 5 3.477 -8.150 0.504 1.00 1.25 H new ATOM 0 HG2 LYS A 5 4.890 -7.699 3.164 1.00 1.43 H new ATOM 0 HG3 LYS A 5 4.570 -9.312 2.559 1.00 1.43 H new ATOM 0 HD2 LYS A 5 5.924 -7.289 0.752 1.00 2.05 H new ATOM 0 HD3 LYS A 5 6.865 -8.106 1.984 1.00 2.05 H new ATOM 0 HE2 LYS A 5 6.060 -10.326 1.064 1.00 2.32 H new ATOM 0 HE3 LYS A 5 5.234 -9.461 -0.217 1.00 2.32 H new ATOM 0 HZ1 LYS A 5 7.408 -10.213 -0.927 1.00 3.01 H new ATOM 0 HZ2 LYS A 5 7.356 -8.516 -0.909 1.00 3.01 H new ATOM 0 HZ3 LYS A 5 8.156 -9.354 0.332 1.00 3.01 H new ATOM 78 N ILE A 6 3.910 -6.163 -0.887 1.00 1.31 N ATOM 79 CA ILE A 6 3.739 -5.709 -2.256 1.00 1.42 C ATOM 80 C ILE A 6 2.600 -6.492 -2.911 1.00 1.27 C ATOM 81 O ILE A 6 2.762 -7.035 -4.003 1.00 1.87 O ATOM 82 CB ILE A 6 5.063 -5.795 -3.018 1.00 1.76 C ATOM 83 CG1 ILE A 6 6.237 -5.383 -2.127 1.00 1.99 C ATOM 84 CG2 ILE A 6 5.007 -4.975 -4.309 1.00 2.14 C ATOM 85 CD1 ILE A 6 5.933 -4.078 -1.388 1.00 1.83 C ATOM 0 H ILE A 6 4.616 -6.889 -0.764 1.00 1.31 H new ATOM 0 HA ILE A 6 3.454 -4.657 -2.275 1.00 1.42 H new ATOM 0 HB ILE A 6 5.226 -6.834 -3.304 1.00 1.76 H new ATOM 0 HG12 ILE A 6 6.446 -6.173 -1.406 1.00 1.99 H new ATOM 0 HG13 ILE A 6 7.134 -5.261 -2.734 1.00 1.99 H new ATOM 0 HG21 ILE A 6 5.960 -5.053 -4.831 1.00 2.14 H new ATOM 0 HG22 ILE A 6 4.211 -5.357 -4.948 1.00 2.14 H new ATOM 0 HG23 ILE A 6 4.810 -3.930 -4.068 1.00 2.14 H new ATOM 0 HD11 ILE A 6 6.783 -3.808 -0.762 1.00 1.83 H new ATOM 0 HD12 ILE A 6 5.749 -3.284 -2.112 1.00 1.83 H new ATOM 0 HD13 ILE A 6 5.050 -4.211 -0.763 1.00 1.83 H new ATOM 97 N TYR A 7 1.472 -6.527 -2.217 1.00 0.98 N ATOM 98 CA TYR A 7 0.307 -7.235 -2.716 1.00 0.79 C ATOM 99 C TYR A 7 -0.648 -6.281 -3.437 1.00 0.65 C ATOM 100 O TYR A 7 -0.572 -5.067 -3.254 1.00 0.71 O ATOM 101 CB TYR A 7 -0.398 -7.811 -1.487 1.00 0.80 C ATOM 102 CG TYR A 7 0.269 -9.065 -0.917 1.00 1.03 C ATOM 103 CD1 TYR A 7 0.683 -10.072 -1.767 1.00 2.39 C ATOM 104 CD2 TYR A 7 0.456 -9.190 0.444 1.00 1.67 C ATOM 105 CE1 TYR A 7 1.310 -11.253 -1.231 1.00 2.63 C ATOM 106 CE2 TYR A 7 1.083 -10.371 0.979 1.00 1.79 C ATOM 107 CZ TYR A 7 1.479 -11.343 0.116 1.00 1.62 C ATOM 108 OH TYR A 7 2.071 -12.458 0.621 1.00 1.94 O ATOM 0 H TYR A 7 1.341 -6.076 -1.312 1.00 0.98 H new ATOM 0 HA TYR A 7 0.604 -8.007 -3.426 1.00 0.79 H new ATOM 0 HB2 TYR A 7 -0.435 -7.047 -0.711 1.00 0.80 H new ATOM 0 HB3 TYR A 7 -1.429 -8.048 -1.750 1.00 0.80 H new ATOM 0 HD1 TYR A 7 0.537 -9.974 -2.833 1.00 2.39 H new ATOM 0 HD2 TYR A 7 0.132 -8.402 1.108 1.00 1.67 H new ATOM 0 HE1 TYR A 7 1.638 -12.049 -1.883 1.00 2.63 H new ATOM 0 HE2 TYR A 7 1.235 -10.482 2.043 1.00 1.79 H new ATOM 0 HH TYR A 7 2.552 -12.229 1.444 1.00 1.94 H new ATOM 118 N ASP A 8 -1.525 -6.866 -4.240 1.00 0.53 N ATOM 119 CA ASP A 8 -2.493 -6.082 -4.987 1.00 0.45 C ATOM 120 C ASP A 8 -3.727 -5.839 -4.117 1.00 0.51 C ATOM 121 O ASP A 8 -4.857 -5.980 -4.582 1.00 0.63 O ATOM 122 CB ASP A 8 -2.944 -6.822 -6.249 1.00 0.43 C ATOM 123 CG ASP A 8 -3.958 -7.942 -6.015 1.00 0.79 C ATOM 124 OD1 ASP A 8 -3.525 -9.007 -5.526 1.00 1.47 O ATOM 125 OD2 ASP A 8 -5.145 -7.708 -6.330 1.00 2.20 O ATOM 0 H ASP A 8 -1.585 -7.873 -4.389 1.00 0.53 H new ATOM 0 HA ASP A 8 -2.020 -5.141 -5.269 1.00 0.45 H new ATOM 0 HB2 ASP A 8 -3.377 -6.099 -6.940 1.00 0.43 H new ATOM 0 HB3 ASP A 8 -2.066 -7.244 -6.738 1.00 0.43 H new ATOM 130 N THR A 9 -3.469 -5.477 -2.868 1.00 0.57 N ATOM 131 CA THR A 9 -4.545 -5.213 -1.929 1.00 0.67 C ATOM 132 C THR A 9 -5.029 -3.768 -2.065 1.00 0.57 C ATOM 133 O THR A 9 -4.467 -2.860 -1.454 1.00 0.56 O ATOM 134 CB THR A 9 -4.042 -5.555 -0.525 1.00 0.83 C ATOM 135 OG1 THR A 9 -5.030 -5.006 0.342 1.00 1.00 O ATOM 136 CG2 THR A 9 -2.763 -4.797 -0.160 1.00 0.92 C ATOM 0 H THR A 9 -2.531 -5.361 -2.485 1.00 0.57 H new ATOM 0 HA THR A 9 -5.415 -5.836 -2.139 1.00 0.67 H new ATOM 0 HB THR A 9 -3.860 -6.628 -0.456 1.00 0.83 H new ATOM 0 HG1 THR A 9 -4.656 -4.236 0.818 1.00 1.00 H new ATOM 0 HG21 THR A 9 -2.449 -5.076 0.846 1.00 0.92 H new ATOM 0 HG22 THR A 9 -1.975 -5.050 -0.869 1.00 0.92 H new ATOM 0 HG23 THR A 9 -2.953 -3.724 -0.196 1.00 0.92 H new ATOM 144 N CYS A 10 -6.068 -3.598 -2.870 1.00 0.60 N ATOM 145 CA CYS A 10 -6.634 -2.279 -3.094 1.00 0.56 C ATOM 146 C CYS A 10 -8.038 -2.451 -3.675 1.00 0.70 C ATOM 147 O CYS A 10 -8.353 -3.492 -4.252 1.00 1.11 O ATOM 148 CB CYS A 10 -5.742 -1.427 -3.999 1.00 0.49 C ATOM 149 SG CYS A 10 -6.006 0.378 -3.856 1.00 0.50 S ATOM 0 H CYS A 10 -6.533 -4.353 -3.375 1.00 0.60 H new ATOM 0 HA CYS A 10 -6.697 -1.742 -2.147 1.00 0.56 H new ATOM 0 HB2 CYS A 10 -4.699 -1.647 -3.769 1.00 0.49 H new ATOM 0 HB3 CYS A 10 -5.910 -1.724 -5.034 1.00 0.49 H new ATOM 154 N ILE A 11 -8.846 -1.415 -3.506 1.00 0.58 N ATOM 155 CA ILE A 11 -10.209 -1.438 -4.007 1.00 0.70 C ATOM 156 C ILE A 11 -10.459 -0.188 -4.853 1.00 0.84 C ATOM 157 O ILE A 11 -11.099 -0.260 -5.901 1.00 1.21 O ATOM 158 CB ILE A 11 -11.202 -1.610 -2.855 1.00 0.68 C ATOM 159 CG1 ILE A 11 -11.186 -0.389 -1.932 1.00 0.75 C ATOM 160 CG2 ILE A 11 -10.935 -2.908 -2.091 1.00 0.71 C ATOM 161 CD1 ILE A 11 -12.288 0.602 -2.316 1.00 1.49 C ATOM 0 H ILE A 11 -8.582 -0.553 -3.028 1.00 0.58 H new ATOM 0 HA ILE A 11 -10.360 -2.299 -4.658 1.00 0.70 H new ATOM 0 HB ILE A 11 -12.205 -1.684 -3.276 1.00 0.68 H new ATOM 0 HG12 ILE A 11 -11.322 -0.708 -0.899 1.00 0.75 H new ATOM 0 HG13 ILE A 11 -10.214 0.102 -1.989 1.00 0.75 H new ATOM 0 HG21 ILE A 11 -11.654 -3.006 -1.278 1.00 0.71 H new ATOM 0 HG22 ILE A 11 -11.035 -3.756 -2.768 1.00 0.71 H new ATOM 0 HG23 ILE A 11 -9.925 -2.888 -1.682 1.00 0.71 H new ATOM 0 HD11 ILE A 11 -12.255 1.460 -1.645 1.00 1.49 H new ATOM 0 HD12 ILE A 11 -12.135 0.937 -3.342 1.00 1.49 H new ATOM 0 HD13 ILE A 11 -13.260 0.115 -2.235 1.00 1.49 H new ATOM 173 N GLY A 12 -9.941 0.930 -4.365 1.00 0.71 N ATOM 174 CA GLY A 12 -10.100 2.194 -5.063 1.00 0.92 C ATOM 175 C GLY A 12 -10.342 3.338 -4.077 1.00 0.98 C ATOM 176 O GLY A 12 -11.157 4.224 -4.335 1.00 1.28 O ATOM 0 H GLY A 12 -9.411 0.986 -3.495 1.00 0.71 H new ATOM 0 HA2 GLY A 12 -9.208 2.402 -5.655 1.00 0.92 H new ATOM 0 HA3 GLY A 12 -10.936 2.126 -5.759 1.00 0.92 H new ATOM 180 N CYS A 13 -9.622 3.282 -2.967 1.00 0.90 N ATOM 181 CA CYS A 13 -9.748 4.303 -1.940 1.00 1.04 C ATOM 182 C CYS A 13 -8.383 4.968 -1.752 1.00 1.07 C ATOM 183 O CYS A 13 -7.413 4.599 -2.412 1.00 1.34 O ATOM 184 CB CYS A 13 -10.287 3.724 -0.629 1.00 1.03 C ATOM 185 SG CYS A 13 -9.065 3.635 0.730 1.00 0.90 S ATOM 0 H CYS A 13 -8.949 2.545 -2.756 1.00 0.90 H new ATOM 0 HA CYS A 13 -10.475 5.052 -2.256 1.00 1.04 H new ATOM 0 HB2 CYS A 13 -11.131 4.330 -0.300 1.00 1.03 H new ATOM 0 HB3 CYS A 13 -10.670 2.722 -0.821 1.00 1.03 H new ATOM 190 N THR A 14 -8.351 5.936 -0.847 1.00 1.04 N ATOM 191 CA THR A 14 -7.121 6.654 -0.564 1.00 1.14 C ATOM 192 C THR A 14 -6.941 6.828 0.946 1.00 0.98 C ATOM 193 O THR A 14 -7.230 7.892 1.490 1.00 1.62 O ATOM 194 CB THR A 14 -7.161 7.980 -1.328 1.00 1.75 C ATOM 195 OG1 THR A 14 -8.310 8.643 -0.810 1.00 2.19 O ATOM 196 CG2 THR A 14 -7.477 7.789 -2.813 1.00 3.14 C ATOM 0 H THR A 14 -9.157 6.239 -0.301 1.00 1.04 H new ATOM 0 HA THR A 14 -6.249 6.094 -0.902 1.00 1.14 H new ATOM 0 HB THR A 14 -6.203 8.490 -1.224 1.00 1.75 H new ATOM 0 HG1 THR A 14 -8.263 8.662 0.169 1.00 2.19 H new ATOM 0 HG21 THR A 14 -7.494 8.759 -3.309 1.00 3.14 H new ATOM 0 HG22 THR A 14 -6.712 7.161 -3.270 1.00 3.14 H new ATOM 0 HG23 THR A 14 -8.451 7.311 -2.919 1.00 3.14 H new ATOM 204 N GLN A 15 -6.462 5.766 1.579 1.00 0.59 N ATOM 205 CA GLN A 15 -6.240 5.788 3.013 1.00 0.69 C ATOM 206 C GLN A 15 -4.790 5.414 3.332 1.00 0.99 C ATOM 207 O GLN A 15 -4.136 6.080 4.134 1.00 2.75 O ATOM 208 CB GLN A 15 -7.217 4.857 3.735 1.00 0.69 C ATOM 209 CG GLN A 15 -6.949 3.394 3.372 1.00 0.83 C ATOM 210 CD GLN A 15 -7.932 2.464 4.085 1.00 0.83 C ATOM 211 OE1 GLN A 15 -9.058 2.823 4.389 1.00 0.99 O ATOM 212 NE2 GLN A 15 -7.446 1.251 4.333 1.00 0.77 N ATOM 0 H GLN A 15 -6.222 4.885 1.124 1.00 0.59 H new ATOM 0 HA GLN A 15 -6.422 6.801 3.373 1.00 0.69 H new ATOM 0 HB2 GLN A 15 -7.124 4.991 4.813 1.00 0.69 H new ATOM 0 HB3 GLN A 15 -8.241 5.120 3.468 1.00 0.69 H new ATOM 0 HG2 GLN A 15 -7.034 3.262 2.293 1.00 0.83 H new ATOM 0 HG3 GLN A 15 -5.928 3.129 3.646 1.00 0.83 H new ATOM 0 HE21 GLN A 15 -6.494 1.016 4.052 1.00 0.77 H new ATOM 0 HE22 GLN A 15 -8.025 0.556 4.805 1.00 0.77 H new ATOM 221 N CYS A 16 -4.331 4.353 2.686 1.00 1.06 N ATOM 222 CA CYS A 16 -2.971 3.883 2.891 1.00 0.77 C ATOM 223 C CYS A 16 -2.036 4.724 2.019 1.00 0.70 C ATOM 224 O CYS A 16 -0.862 4.393 1.862 1.00 0.99 O ATOM 225 CB CYS A 16 -2.838 2.388 2.591 1.00 0.60 C ATOM 226 SG CYS A 16 -2.945 1.948 0.819 1.00 0.78 S ATOM 0 H CYS A 16 -4.876 3.805 2.020 1.00 1.06 H new ATOM 0 HA CYS A 16 -2.696 4.003 3.939 1.00 0.77 H new ATOM 0 HB2 CYS A 16 -1.882 2.037 2.981 1.00 0.60 H new ATOM 0 HB3 CYS A 16 -3.619 1.853 3.132 1.00 0.60 H new ATOM 231 N VAL A 17 -2.593 5.798 1.476 1.00 0.72 N ATOM 232 CA VAL A 17 -1.823 6.690 0.626 1.00 0.80 C ATOM 233 C VAL A 17 -1.727 8.065 1.290 1.00 0.82 C ATOM 234 O VAL A 17 -1.387 9.050 0.637 1.00 1.04 O ATOM 235 CB VAL A 17 -2.443 6.743 -0.773 1.00 0.95 C ATOM 236 CG1 VAL A 17 -1.558 7.538 -1.734 1.00 1.33 C ATOM 237 CG2 VAL A 17 -2.708 5.335 -1.309 1.00 1.09 C ATOM 0 H VAL A 17 -3.567 6.070 1.608 1.00 0.72 H new ATOM 0 HA VAL A 17 -0.806 6.318 0.503 1.00 0.80 H new ATOM 0 HB VAL A 17 -3.401 7.257 -0.696 1.00 0.95 H new ATOM 0 HG11 VAL A 17 -2.021 7.561 -2.721 1.00 1.33 H new ATOM 0 HG12 VAL A 17 -1.443 8.557 -1.364 1.00 1.33 H new ATOM 0 HG13 VAL A 17 -0.579 7.064 -1.803 1.00 1.33 H new ATOM 0 HG21 VAL A 17 -3.148 5.401 -2.304 1.00 1.09 H new ATOM 0 HG22 VAL A 17 -1.769 4.784 -1.364 1.00 1.09 H new ATOM 0 HG23 VAL A 17 -3.396 4.815 -0.642 1.00 1.09 H new ATOM 247 N ARG A 18 -2.032 8.086 2.579 1.00 0.69 N ATOM 248 CA ARG A 18 -1.985 9.324 3.338 1.00 0.81 C ATOM 249 C ARG A 18 -1.066 9.167 4.552 1.00 0.70 C ATOM 250 O ARG A 18 -0.207 10.013 4.797 1.00 0.78 O ATOM 251 CB ARG A 18 -3.381 9.733 3.814 1.00 1.00 C ATOM 252 CG ARG A 18 -3.924 10.898 2.984 1.00 1.20 C ATOM 253 CD ARG A 18 -4.413 10.415 1.616 1.00 1.34 C ATOM 254 NE ARG A 18 -3.947 11.337 0.557 1.00 1.48 N ATOM 255 CZ ARG A 18 -4.587 12.460 0.204 1.00 2.42 C ATOM 256 NH1 ARG A 18 -5.724 12.806 0.823 1.00 3.61 N ATOM 257 NH2 ARG A 18 -4.090 13.236 -0.768 1.00 2.51 N ATOM 0 H ARG A 18 -2.312 7.266 3.117 1.00 0.69 H new ATOM 0 HA ARG A 18 -1.596 10.101 2.680 1.00 0.81 H new ATOM 0 HB2 ARG A 18 -4.058 8.882 3.740 1.00 1.00 H new ATOM 0 HB3 ARG A 18 -3.342 10.018 4.865 1.00 1.00 H new ATOM 0 HG2 ARG A 18 -4.743 11.379 3.518 1.00 1.20 H new ATOM 0 HG3 ARG A 18 -3.145 11.649 2.852 1.00 1.20 H new ATOM 0 HD2 ARG A 18 -4.042 9.409 1.423 1.00 1.34 H new ATOM 0 HD3 ARG A 18 -5.502 10.360 1.608 1.00 1.34 H new ATOM 0 HE ARG A 18 -3.085 11.103 0.065 1.00 1.48 H new ATOM 0 HH11 ARG A 18 -6.102 12.214 1.563 1.00 3.61 H new ATOM 0 HH12 ARG A 18 -6.211 13.661 0.554 1.00 3.61 H new ATOM 0 HH21 ARG A 18 -3.225 12.972 -1.239 1.00 2.51 H new ATOM 0 HH22 ARG A 18 -4.577 14.091 -1.037 1.00 2.51 H new ATOM 271 N ALA A 19 -1.279 8.080 5.278 1.00 0.66 N ATOM 272 CA ALA A 19 -0.480 7.801 6.460 1.00 0.77 C ATOM 273 C ALA A 19 0.948 7.452 6.034 1.00 0.77 C ATOM 274 O ALA A 19 1.329 6.283 6.028 1.00 1.84 O ATOM 275 CB ALA A 19 -1.137 6.682 7.268 1.00 0.86 C ATOM 0 H ALA A 19 -1.993 7.382 5.071 1.00 0.66 H new ATOM 0 HA ALA A 19 -0.427 8.679 7.103 1.00 0.77 H new ATOM 0 HB1 ALA A 19 -0.538 6.473 8.154 1.00 0.86 H new ATOM 0 HB2 ALA A 19 -2.137 6.991 7.571 1.00 0.86 H new ATOM 0 HB3 ALA A 19 -1.205 5.783 6.656 1.00 0.86 H new ATOM 281 N CYS A 20 1.698 8.488 5.687 1.00 0.89 N ATOM 282 CA CYS A 20 3.075 8.305 5.262 1.00 0.82 C ATOM 283 C CYS A 20 3.673 9.682 4.963 1.00 0.93 C ATOM 284 O CYS A 20 3.269 10.343 4.008 1.00 1.13 O ATOM 285 CB CYS A 20 3.175 7.366 4.057 1.00 0.72 C ATOM 286 SG CYS A 20 4.873 6.818 3.651 1.00 0.72 S ATOM 0 H CYS A 20 1.378 9.456 5.692 1.00 0.89 H new ATOM 0 HA CYS A 20 3.644 7.828 6.060 1.00 0.82 H new ATOM 0 HB2 CYS A 20 2.560 6.486 4.247 1.00 0.72 H new ATOM 0 HB3 CYS A 20 2.752 7.868 3.187 1.00 0.72 H new ATOM 291 N PRO A 21 4.649 10.083 5.820 1.00 0.96 N ATOM 292 CA PRO A 21 5.306 11.370 5.657 1.00 1.12 C ATOM 293 C PRO A 21 6.295 11.336 4.491 1.00 1.23 C ATOM 294 O PRO A 21 6.035 11.909 3.435 1.00 1.67 O ATOM 295 CB PRO A 21 5.974 11.642 6.995 1.00 1.24 C ATOM 296 CG PRO A 21 6.059 10.298 7.701 1.00 1.25 C ATOM 297 CD PRO A 21 5.152 9.326 6.963 1.00 1.04 C ATOM 0 HA PRO A 21 4.610 12.170 5.405 1.00 1.12 H new ATOM 0 HB2 PRO A 21 6.965 12.073 6.856 1.00 1.24 H new ATOM 0 HB3 PRO A 21 5.396 12.355 7.582 1.00 1.24 H new ATOM 0 HG2 PRO A 21 7.086 9.933 7.705 1.00 1.25 H new ATOM 0 HG3 PRO A 21 5.750 10.393 8.742 1.00 1.25 H new ATOM 0 HD2 PRO A 21 5.699 8.440 6.641 1.00 1.04 H new ATOM 0 HD3 PRO A 21 4.337 8.983 7.600 1.00 1.04 H new ATOM 305 N LEU A 22 7.410 10.658 4.722 1.00 1.39 N ATOM 306 CA LEU A 22 8.439 10.542 3.704 1.00 1.57 C ATOM 307 C LEU A 22 7.784 10.256 2.352 1.00 1.41 C ATOM 308 O LEU A 22 7.526 11.176 1.575 1.00 2.17 O ATOM 309 CB LEU A 22 9.483 9.501 4.114 1.00 1.81 C ATOM 310 CG LEU A 22 8.960 8.302 4.906 1.00 1.47 C ATOM 311 CD1 LEU A 22 9.669 7.014 4.484 1.00 2.71 C ATOM 312 CD2 LEU A 22 9.069 8.550 6.411 1.00 2.26 C ATOM 0 H LEU A 22 7.623 10.184 5.600 1.00 1.39 H new ATOM 0 HA LEU A 22 8.982 11.482 3.603 1.00 1.57 H new ATOM 0 HB2 LEU A 22 9.971 9.131 3.213 1.00 1.81 H new ATOM 0 HB3 LEU A 22 10.249 9.998 4.709 1.00 1.81 H new ATOM 0 HG LEU A 22 7.902 8.176 4.676 1.00 1.47 H new ATOM 0 HD11 LEU A 22 9.278 6.177 5.063 1.00 2.71 H new ATOM 0 HD12 LEU A 22 9.495 6.834 3.423 1.00 2.71 H new ATOM 0 HD13 LEU A 22 10.739 7.112 4.665 1.00 2.71 H new ATOM 0 HD21 LEU A 22 8.690 7.682 6.951 1.00 2.26 H new ATOM 0 HD22 LEU A 22 10.113 8.716 6.678 1.00 2.26 H new ATOM 0 HD23 LEU A 22 8.482 9.428 6.678 1.00 2.26 H new ATOM 324 N ASP A 23 7.534 8.977 2.110 1.00 1.20 N ATOM 325 CA ASP A 23 6.912 8.559 0.864 1.00 1.16 C ATOM 326 C ASP A 23 7.197 7.074 0.632 1.00 1.05 C ATOM 327 O ASP A 23 8.292 6.706 0.207 1.00 1.58 O ATOM 328 CB ASP A 23 7.479 9.340 -0.323 1.00 1.62 C ATOM 329 CG ASP A 23 8.993 9.558 -0.291 1.00 3.22 C ATOM 330 OD1 ASP A 23 9.709 8.637 -0.740 1.00 4.67 O ATOM 331 OD2 ASP A 23 9.401 10.642 0.182 1.00 3.86 O ATOM 0 H ASP A 23 7.751 8.217 2.755 1.00 1.20 H new ATOM 0 HA ASP A 23 5.841 8.747 0.941 1.00 1.16 H new ATOM 0 HB2 ASP A 23 7.223 8.812 -1.242 1.00 1.62 H new ATOM 0 HB3 ASP A 23 6.988 10.312 -0.367 1.00 1.62 H new ATOM 336 N VAL A 24 6.192 6.260 0.920 1.00 0.77 N ATOM 337 CA VAL A 24 6.321 4.823 0.747 1.00 0.93 C ATOM 338 C VAL A 24 5.183 4.317 -0.142 1.00 0.92 C ATOM 339 O VAL A 24 5.413 3.918 -1.282 1.00 1.56 O ATOM 340 CB VAL A 24 6.363 4.133 2.113 1.00 1.13 C ATOM 341 CG1 VAL A 24 6.230 2.617 1.965 1.00 1.61 C ATOM 342 CG2 VAL A 24 7.638 4.502 2.874 1.00 1.64 C ATOM 0 H VAL A 24 5.285 6.568 1.272 1.00 0.77 H new ATOM 0 HA VAL A 24 7.258 4.581 0.246 1.00 0.93 H new ATOM 0 HB VAL A 24 5.512 4.488 2.695 1.00 1.13 H new ATOM 0 HG11 VAL A 24 6.263 2.151 2.950 1.00 1.61 H new ATOM 0 HG12 VAL A 24 5.281 2.380 1.483 1.00 1.61 H new ATOM 0 HG13 VAL A 24 7.051 2.237 1.356 1.00 1.61 H new ATOM 0 HG21 VAL A 24 7.643 3.999 3.841 1.00 1.64 H new ATOM 0 HG22 VAL A 24 8.509 4.190 2.298 1.00 1.64 H new ATOM 0 HG23 VAL A 24 7.672 5.581 3.026 1.00 1.64 H new ATOM 352 N LEU A 25 3.980 4.349 0.413 1.00 0.86 N ATOM 353 CA LEU A 25 2.807 3.900 -0.315 1.00 0.82 C ATOM 354 C LEU A 25 2.675 4.704 -1.610 1.00 0.68 C ATOM 355 O LEU A 25 2.218 5.846 -1.592 1.00 0.76 O ATOM 356 CB LEU A 25 1.566 3.962 0.577 1.00 0.92 C ATOM 357 CG LEU A 25 1.557 3.021 1.783 1.00 0.91 C ATOM 358 CD1 LEU A 25 1.373 3.802 3.086 1.00 1.26 C ATOM 359 CD2 LEU A 25 0.502 1.927 1.617 1.00 0.96 C ATOM 0 H LEU A 25 3.793 4.680 1.360 1.00 0.86 H new ATOM 0 HA LEU A 25 2.914 2.853 -0.600 1.00 0.82 H new ATOM 0 HB2 LEU A 25 1.454 4.984 0.938 1.00 0.92 H new ATOM 0 HB3 LEU A 25 0.692 3.743 -0.036 1.00 0.92 H new ATOM 0 HG LEU A 25 2.527 2.527 1.838 1.00 0.91 H new ATOM 0 HD11 LEU A 25 1.370 3.110 3.928 1.00 1.26 H new ATOM 0 HD12 LEU A 25 2.191 4.512 3.203 1.00 1.26 H new ATOM 0 HD13 LEU A 25 0.426 4.341 3.056 1.00 1.26 H new ATOM 0 HD21 LEU A 25 0.517 1.272 2.488 1.00 0.96 H new ATOM 0 HD22 LEU A 25 -0.483 2.383 1.523 1.00 0.96 H new ATOM 0 HD23 LEU A 25 0.719 1.345 0.722 1.00 0.96 H new ATOM 371 N GLU A 26 3.086 4.078 -2.703 1.00 0.61 N ATOM 372 CA GLU A 26 3.021 4.721 -4.004 1.00 0.53 C ATOM 373 C GLU A 26 2.243 3.847 -4.990 1.00 0.44 C ATOM 374 O GLU A 26 1.625 2.860 -4.595 1.00 0.49 O ATOM 375 CB GLU A 26 4.422 5.033 -4.534 1.00 0.63 C ATOM 376 CG GLU A 26 5.199 5.906 -3.546 1.00 0.71 C ATOM 377 CD GLU A 26 5.381 7.323 -4.094 1.00 1.08 C ATOM 378 OE1 GLU A 26 4.433 8.120 -3.930 1.00 2.21 O ATOM 379 OE2 GLU A 26 6.464 7.577 -4.665 1.00 1.65 O ATOM 0 H GLU A 26 3.466 3.131 -2.714 1.00 0.61 H new ATOM 0 HA GLU A 26 2.493 5.668 -3.893 1.00 0.53 H new ATOM 0 HB2 GLU A 26 4.964 4.104 -4.708 1.00 0.63 H new ATOM 0 HB3 GLU A 26 4.346 5.543 -5.494 1.00 0.63 H new ATOM 0 HG2 GLU A 26 4.669 5.945 -2.594 1.00 0.71 H new ATOM 0 HG3 GLU A 26 6.174 5.460 -3.349 1.00 0.71 H new ATOM 386 N MET A 27 2.300 4.242 -6.253 1.00 0.44 N ATOM 387 CA MET A 27 1.610 3.507 -7.299 1.00 0.41 C ATOM 388 C MET A 27 2.538 2.485 -7.957 1.00 0.38 C ATOM 389 O MET A 27 3.692 2.791 -8.256 1.00 0.44 O ATOM 390 CB MET A 27 1.096 4.485 -8.357 1.00 0.49 C ATOM 391 CG MET A 27 2.253 5.238 -9.016 1.00 1.07 C ATOM 392 SD MET A 27 2.296 4.882 -10.765 1.00 1.83 S ATOM 393 CE MET A 27 3.653 5.929 -11.261 1.00 2.95 C ATOM 0 H MET A 27 2.814 5.062 -6.576 1.00 0.44 H new ATOM 0 HA MET A 27 0.774 2.972 -6.848 1.00 0.41 H new ATOM 0 HB2 MET A 27 0.532 3.942 -9.115 1.00 0.49 H new ATOM 0 HB3 MET A 27 0.410 5.196 -7.897 1.00 0.49 H new ATOM 0 HG2 MET A 27 2.137 6.310 -8.858 1.00 1.07 H new ATOM 0 HG3 MET A 27 3.197 4.948 -8.554 1.00 1.07 H new ATOM 0 HE1 MET A 27 3.817 5.828 -12.334 1.00 2.95 H new ATOM 0 HE2 MET A 27 3.417 6.967 -11.026 1.00 2.95 H new ATOM 0 HE3 MET A 27 4.556 5.633 -10.727 1.00 2.95 H new ATOM 403 N VAL A 28 2.003 1.291 -8.162 1.00 0.35 N ATOM 404 CA VAL A 28 2.770 0.222 -8.779 1.00 0.37 C ATOM 405 C VAL A 28 1.998 -0.326 -9.980 1.00 0.37 C ATOM 406 O VAL A 28 0.848 0.047 -10.207 1.00 0.36 O ATOM 407 CB VAL A 28 3.100 -0.852 -7.740 1.00 0.37 C ATOM 408 CG1 VAL A 28 3.261 -0.237 -6.348 1.00 0.44 C ATOM 409 CG2 VAL A 28 2.038 -1.954 -7.734 1.00 0.43 C ATOM 0 H VAL A 28 1.047 1.040 -7.912 1.00 0.35 H new ATOM 0 HA VAL A 28 3.723 0.600 -9.150 1.00 0.37 H new ATOM 0 HB VAL A 28 4.051 -1.306 -8.018 1.00 0.37 H new ATOM 0 HG11 VAL A 28 3.495 -1.022 -5.628 1.00 0.44 H new ATOM 0 HG12 VAL A 28 4.070 0.494 -6.364 1.00 0.44 H new ATOM 0 HG13 VAL A 28 2.333 0.256 -6.058 1.00 0.44 H new ATOM 0 HG21 VAL A 28 2.297 -2.704 -6.987 1.00 0.43 H new ATOM 0 HG22 VAL A 28 1.067 -1.522 -7.493 1.00 0.43 H new ATOM 0 HG23 VAL A 28 1.993 -2.422 -8.718 1.00 0.43 H new ATOM 419 N PRO A 29 2.679 -1.226 -10.740 1.00 0.44 N ATOM 420 CA PRO A 29 2.070 -1.829 -11.912 1.00 0.49 C ATOM 421 C PRO A 29 1.044 -2.891 -11.512 1.00 0.44 C ATOM 422 O PRO A 29 1.404 -3.934 -10.966 1.00 0.44 O ATOM 423 CB PRO A 29 3.231 -2.397 -12.712 1.00 0.59 C ATOM 424 CG PRO A 29 4.395 -2.501 -11.739 1.00 0.60 C ATOM 425 CD PRO A 29 4.043 -1.691 -10.502 1.00 0.51 C ATOM 0 HA PRO A 29 1.506 -1.112 -12.508 1.00 0.49 H new ATOM 0 HB2 PRO A 29 2.980 -3.373 -13.126 1.00 0.59 H new ATOM 0 HB3 PRO A 29 3.481 -1.749 -13.552 1.00 0.59 H new ATOM 0 HG2 PRO A 29 4.579 -3.542 -11.474 1.00 0.60 H new ATOM 0 HG3 PRO A 29 5.309 -2.122 -12.196 1.00 0.60 H new ATOM 0 HD2 PRO A 29 4.102 -2.300 -9.600 1.00 0.51 H new ATOM 0 HD3 PRO A 29 4.729 -0.855 -10.368 1.00 0.51 H new ATOM 433 N TRP A 30 -0.214 -2.592 -11.800 1.00 0.43 N ATOM 434 CA TRP A 30 -1.295 -3.507 -11.476 1.00 0.41 C ATOM 435 C TRP A 30 -2.229 -3.582 -12.686 1.00 0.51 C ATOM 436 O TRP A 30 -2.051 -2.848 -13.658 1.00 1.08 O ATOM 437 CB TRP A 30 -2.011 -3.080 -10.194 1.00 0.38 C ATOM 438 CG TRP A 30 -3.150 -4.013 -9.777 1.00 0.39 C ATOM 439 CD1 TRP A 30 -4.449 -3.717 -9.637 1.00 0.42 C ATOM 440 CD2 TRP A 30 -3.037 -5.414 -9.449 1.00 0.41 C ATOM 441 NE1 TRP A 30 -5.179 -4.819 -9.244 1.00 0.45 N ATOM 442 CE2 TRP A 30 -4.294 -5.884 -9.127 1.00 0.44 C ATOM 443 CE3 TRP A 30 -1.911 -6.255 -9.426 1.00 0.43 C ATOM 444 CZ2 TRP A 30 -4.544 -7.211 -8.758 1.00 0.49 C ATOM 445 CZ3 TRP A 30 -2.178 -7.578 -9.056 1.00 0.48 C ATOM 446 CH2 TRP A 30 -3.437 -8.069 -8.728 1.00 0.51 C ATOM 0 H TRP A 30 -0.509 -1.728 -12.255 1.00 0.43 H new ATOM 0 HA TRP A 30 -0.907 -4.505 -11.273 1.00 0.41 H new ATOM 0 HB2 TRP A 30 -1.283 -3.027 -9.384 1.00 0.38 H new ATOM 0 HB3 TRP A 30 -2.410 -2.075 -10.330 1.00 0.38 H new ATOM 0 HD1 TRP A 30 -4.871 -2.738 -9.810 1.00 0.42 H new ATOM 0 HE1 TRP A 30 -6.184 -4.847 -9.071 1.00 0.45 H new ATOM 0 HE3 TRP A 30 -0.919 -5.908 -9.674 1.00 0.43 H new ATOM 0 HZ2 TRP A 30 -5.537 -7.555 -8.510 1.00 0.49 H new ATOM 0 HZ3 TRP A 30 -1.347 -8.267 -9.023 1.00 0.48 H new ATOM 0 HH2 TRP A 30 -3.561 -9.106 -8.452 1.00 0.51 H new ATOM 457 N ASP A 31 -3.203 -4.474 -12.587 1.00 0.66 N ATOM 458 CA ASP A 31 -4.166 -4.653 -13.661 1.00 0.67 C ATOM 459 C ASP A 31 -5.548 -4.918 -13.062 1.00 0.86 C ATOM 460 O ASP A 31 -6.140 -5.971 -13.299 1.00 1.77 O ATOM 461 CB ASP A 31 -3.794 -5.850 -14.539 1.00 0.70 C ATOM 462 CG ASP A 31 -4.282 -5.767 -15.987 1.00 0.70 C ATOM 463 OD1 ASP A 31 -3.556 -5.149 -16.796 1.00 1.84 O ATOM 464 OD2 ASP A 31 -5.371 -6.322 -16.251 1.00 1.72 O ATOM 0 H ASP A 31 -3.347 -5.081 -11.780 1.00 0.66 H new ATOM 0 HA ASP A 31 -4.168 -3.747 -14.267 1.00 0.67 H new ATOM 0 HB2 ASP A 31 -2.709 -5.955 -14.543 1.00 0.70 H new ATOM 0 HB3 ASP A 31 -4.201 -6.754 -14.086 1.00 0.70 H new ATOM 469 N GLY A 32 -6.023 -3.945 -12.298 1.00 0.58 N ATOM 470 CA GLY A 32 -7.325 -4.061 -11.664 1.00 0.58 C ATOM 471 C GLY A 32 -7.905 -2.680 -11.348 1.00 0.58 C ATOM 472 O GLY A 32 -9.121 -2.500 -11.340 1.00 0.64 O ATOM 0 H GLY A 32 -5.530 -3.074 -12.104 1.00 0.58 H new ATOM 0 HA2 GLY A 32 -8.006 -4.604 -12.319 1.00 0.58 H new ATOM 0 HA3 GLY A 32 -7.236 -4.641 -10.745 1.00 0.58 H new ATOM 476 N CYS A 33 -7.006 -1.740 -11.095 1.00 0.57 N ATOM 477 CA CYS A 33 -7.412 -0.381 -10.779 1.00 0.63 C ATOM 478 C CYS A 33 -7.842 0.305 -12.077 1.00 0.65 C ATOM 479 O CYS A 33 -7.722 -0.271 -13.158 1.00 0.67 O ATOM 480 CB CYS A 33 -6.301 0.391 -10.065 1.00 0.67 C ATOM 481 SG CYS A 33 -6.955 1.164 -8.541 1.00 0.89 S ATOM 0 H CYS A 33 -5.998 -1.893 -11.102 1.00 0.57 H new ATOM 0 HA CYS A 33 -8.252 -0.402 -10.084 1.00 0.63 H new ATOM 0 HB2 CYS A 33 -5.480 -0.282 -9.818 1.00 0.67 H new ATOM 0 HB3 CYS A 33 -5.896 1.157 -10.726 1.00 0.67 H new ATOM 0 HG CYS A 33 -6.003 1.815 -7.942 1.00 0.89 H new ATOM 487 N LYS A 34 -8.333 1.527 -11.929 1.00 0.70 N ATOM 488 CA LYS A 34 -8.780 2.299 -13.076 1.00 0.76 C ATOM 489 C LYS A 34 -7.573 2.663 -13.943 1.00 0.73 C ATOM 490 O LYS A 34 -7.702 2.833 -15.154 1.00 0.77 O ATOM 491 CB LYS A 34 -9.599 3.509 -12.622 1.00 0.85 C ATOM 492 CG LYS A 34 -10.826 3.707 -13.514 1.00 1.04 C ATOM 493 CD LYS A 34 -10.541 4.727 -14.618 1.00 2.15 C ATOM 494 CE LYS A 34 -10.840 4.138 -15.999 1.00 2.74 C ATOM 495 NZ LYS A 34 -11.203 5.211 -16.953 1.00 3.78 N ATOM 0 H LYS A 34 -8.431 2.002 -11.031 1.00 0.70 H new ATOM 0 HA LYS A 34 -9.451 1.705 -13.697 1.00 0.76 H new ATOM 0 HB2 LYS A 34 -9.915 3.371 -11.588 1.00 0.85 H new ATOM 0 HB3 LYS A 34 -8.977 4.404 -12.649 1.00 0.85 H new ATOM 0 HG2 LYS A 34 -11.114 2.755 -13.959 1.00 1.04 H new ATOM 0 HG3 LYS A 34 -11.668 4.045 -12.910 1.00 1.04 H new ATOM 0 HD2 LYS A 34 -11.148 5.619 -14.460 1.00 2.15 H new ATOM 0 HD3 LYS A 34 -9.498 5.039 -14.570 1.00 2.15 H new ATOM 0 HE2 LYS A 34 -9.968 3.596 -16.366 1.00 2.74 H new ATOM 0 HE3 LYS A 34 -11.655 3.418 -15.925 1.00 2.74 H new ATOM 0 HZ1 LYS A 34 -11.403 4.794 -17.885 1.00 3.78 H new ATOM 0 HZ2 LYS A 34 -12.048 5.710 -16.609 1.00 3.78 H new ATOM 0 HZ3 LYS A 34 -10.414 5.883 -17.036 1.00 3.78 H new ATOM 509 N ALA A 35 -6.426 2.772 -13.287 1.00 0.67 N ATOM 510 CA ALA A 35 -5.197 3.114 -13.983 1.00 0.66 C ATOM 511 C ALA A 35 -4.226 1.935 -13.901 1.00 0.64 C ATOM 512 O ALA A 35 -3.011 2.123 -13.928 1.00 0.72 O ATOM 513 CB ALA A 35 -4.610 4.394 -13.385 1.00 0.65 C ATOM 0 H ALA A 35 -6.322 2.630 -12.282 1.00 0.67 H new ATOM 0 HA ALA A 35 -5.394 3.308 -15.037 1.00 0.66 H new ATOM 0 HB1 ALA A 35 -3.688 4.650 -13.907 1.00 0.65 H new ATOM 0 HB2 ALA A 35 -5.327 5.208 -13.493 1.00 0.65 H new ATOM 0 HB3 ALA A 35 -4.396 4.237 -12.328 1.00 0.65 H new ATOM 519 N GLY A 36 -4.799 0.744 -13.804 1.00 0.56 N ATOM 520 CA GLY A 36 -3.999 -0.466 -13.718 1.00 0.54 C ATOM 521 C GLY A 36 -2.772 -0.251 -12.830 1.00 0.49 C ATOM 522 O GLY A 36 -1.648 -0.550 -13.233 1.00 0.51 O ATOM 0 H GLY A 36 -5.807 0.591 -13.783 1.00 0.56 H new ATOM 0 HA2 GLY A 36 -4.605 -1.279 -13.317 1.00 0.54 H new ATOM 0 HA3 GLY A 36 -3.681 -0.768 -14.716 1.00 0.54 H new ATOM 526 N GLN A 37 -3.026 0.267 -11.637 1.00 0.47 N ATOM 527 CA GLN A 37 -1.957 0.527 -10.689 1.00 0.44 C ATOM 528 C GLN A 37 -2.474 0.390 -9.256 1.00 0.43 C ATOM 529 O GLN A 37 -3.405 1.089 -8.859 1.00 0.49 O ATOM 530 CB GLN A 37 -1.342 1.908 -10.921 1.00 0.52 C ATOM 531 CG GLN A 37 -2.421 2.992 -10.944 1.00 0.54 C ATOM 532 CD GLN A 37 -2.315 3.897 -9.715 1.00 0.60 C ATOM 533 OE1 GLN A 37 -1.440 4.740 -9.606 1.00 0.70 O ATOM 534 NE2 GLN A 37 -3.253 3.675 -8.798 1.00 0.60 N ATOM 0 H GLN A 37 -3.958 0.514 -11.305 1.00 0.47 H new ATOM 0 HA GLN A 37 -1.172 -0.214 -10.844 1.00 0.44 H new ATOM 0 HB2 GLN A 37 -0.620 2.125 -10.134 1.00 0.52 H new ATOM 0 HB3 GLN A 37 -0.796 1.913 -11.865 1.00 0.52 H new ATOM 0 HG2 GLN A 37 -2.322 3.590 -11.850 1.00 0.54 H new ATOM 0 HG3 GLN A 37 -3.407 2.528 -10.975 1.00 0.54 H new ATOM 0 HE21 GLN A 37 -3.957 2.953 -8.953 1.00 0.60 H new ATOM 0 HE22 GLN A 37 -3.269 4.227 -7.940 1.00 0.60 H new ATOM 543 N ILE A 38 -1.847 -0.514 -8.518 1.00 0.39 N ATOM 544 CA ILE A 38 -2.233 -0.751 -7.137 1.00 0.43 C ATOM 545 C ILE A 38 -1.290 0.019 -6.210 1.00 0.44 C ATOM 546 O ILE A 38 -0.071 -0.042 -6.367 1.00 0.56 O ATOM 547 CB ILE A 38 -2.290 -2.253 -6.847 1.00 0.44 C ATOM 548 CG1 ILE A 38 -3.463 -2.587 -5.924 1.00 0.59 C ATOM 549 CG2 ILE A 38 -0.958 -2.754 -6.285 1.00 0.52 C ATOM 550 CD1 ILE A 38 -4.456 -3.523 -6.617 1.00 0.74 C ATOM 0 H ILE A 38 -1.074 -1.091 -8.850 1.00 0.39 H new ATOM 0 HA ILE A 38 -3.240 -0.376 -6.952 1.00 0.43 H new ATOM 0 HB ILE A 38 -2.460 -2.777 -7.788 1.00 0.44 H new ATOM 0 HG12 ILE A 38 -3.091 -3.055 -5.013 1.00 0.59 H new ATOM 0 HG13 ILE A 38 -3.970 -1.669 -5.627 1.00 0.59 H new ATOM 0 HG21 ILE A 38 -1.026 -3.824 -6.088 1.00 0.52 H new ATOM 0 HG22 ILE A 38 -0.165 -2.568 -7.009 1.00 0.52 H new ATOM 0 HG23 ILE A 38 -0.733 -2.228 -5.357 1.00 0.52 H new ATOM 0 HD11 ILE A 38 -5.280 -3.745 -5.939 1.00 0.74 H new ATOM 0 HD12 ILE A 38 -4.844 -3.042 -7.515 1.00 0.74 H new ATOM 0 HD13 ILE A 38 -3.952 -4.450 -6.891 1.00 0.74 H new ATOM 562 N ALA A 39 -1.889 0.726 -5.263 1.00 0.40 N ATOM 563 CA ALA A 39 -1.118 1.506 -4.311 1.00 0.44 C ATOM 564 C ALA A 39 -0.346 0.561 -3.388 1.00 0.42 C ATOM 565 O ALA A 39 -0.911 0.007 -2.447 1.00 0.47 O ATOM 566 CB ALA A 39 -2.054 2.438 -3.538 1.00 0.55 C ATOM 0 H ALA A 39 -2.900 0.775 -5.135 1.00 0.40 H new ATOM 0 HA ALA A 39 -0.389 2.130 -4.828 1.00 0.44 H new ATOM 0 HB1 ALA A 39 -1.476 3.024 -2.823 1.00 0.55 H new ATOM 0 HB2 ALA A 39 -2.556 3.109 -4.235 1.00 0.55 H new ATOM 0 HB3 ALA A 39 -2.798 1.846 -3.004 1.00 0.55 H new ATOM 572 N SER A 40 0.934 0.404 -3.693 1.00 0.41 N ATOM 573 CA SER A 40 1.789 -0.465 -2.903 1.00 0.44 C ATOM 574 C SER A 40 3.111 0.240 -2.596 1.00 0.44 C ATOM 575 O SER A 40 3.282 1.414 -2.920 1.00 0.64 O ATOM 576 CB SER A 40 2.049 -1.788 -3.627 1.00 0.52 C ATOM 577 OG SER A 40 0.979 -2.712 -3.454 1.00 0.94 O ATOM 0 H SER A 40 1.399 0.864 -4.476 1.00 0.41 H new ATOM 0 HA SER A 40 1.278 -0.688 -1.967 1.00 0.44 H new ATOM 0 HB2 SER A 40 2.194 -1.597 -4.690 1.00 0.52 H new ATOM 0 HB3 SER A 40 2.973 -2.230 -3.254 1.00 0.52 H new ATOM 0 HG SER A 40 1.183 -3.542 -3.933 1.00 0.94 H new ATOM 583 N SER A 41 4.013 -0.506 -1.972 1.00 0.44 N ATOM 584 CA SER A 41 5.313 0.034 -1.617 1.00 0.57 C ATOM 585 C SER A 41 6.419 -0.763 -2.313 1.00 0.83 C ATOM 586 O SER A 41 6.964 -1.706 -1.740 1.00 1.47 O ATOM 587 CB SER A 41 5.521 0.019 -0.101 1.00 0.99 C ATOM 588 OG SER A 41 4.911 -1.115 0.510 1.00 2.18 O ATOM 0 H SER A 41 3.868 -1.479 -1.704 1.00 0.44 H new ATOM 0 HA SER A 41 5.355 1.070 -1.952 1.00 0.57 H new ATOM 0 HB2 SER A 41 6.589 0.019 0.119 1.00 0.99 H new ATOM 0 HB3 SER A 41 5.107 0.930 0.331 1.00 0.99 H new ATOM 0 HG SER A 41 5.067 -1.089 1.477 1.00 2.18 H new ATOM 594 N PRO A 42 6.725 -0.346 -3.571 1.00 0.77 N ATOM 595 CA PRO A 42 7.755 -1.012 -4.350 1.00 1.10 C ATOM 596 C PRO A 42 9.150 -0.636 -3.849 1.00 0.96 C ATOM 597 O PRO A 42 9.889 -1.490 -3.360 1.00 1.63 O ATOM 598 CB PRO A 42 7.502 -0.580 -5.786 1.00 1.52 C ATOM 599 CG PRO A 42 6.638 0.669 -5.699 1.00 1.66 C ATOM 600 CD PRO A 42 6.100 0.766 -4.281 1.00 1.17 C ATOM 0 HA PRO A 42 7.714 -2.098 -4.262 1.00 1.10 H new ATOM 0 HB2 PRO A 42 8.439 -0.372 -6.302 1.00 1.52 H new ATOM 0 HB3 PRO A 42 6.997 -1.366 -6.347 1.00 1.52 H new ATOM 0 HG2 PRO A 42 7.222 1.555 -5.947 1.00 1.66 H new ATOM 0 HG3 PRO A 42 5.818 0.617 -6.416 1.00 1.66 H new ATOM 0 HD2 PRO A 42 6.357 1.722 -3.824 1.00 1.17 H new ATOM 0 HD3 PRO A 42 5.013 0.686 -4.263 1.00 1.17 H new ATOM 608 N ARG A 43 9.469 0.643 -3.987 1.00 0.83 N ATOM 609 CA ARG A 43 10.763 1.143 -3.554 1.00 1.43 C ATOM 610 C ARG A 43 10.687 1.628 -2.105 1.00 1.61 C ATOM 611 O ARG A 43 10.556 2.825 -1.853 1.00 2.76 O ATOM 612 CB ARG A 43 11.235 2.292 -4.446 1.00 1.90 C ATOM 613 CG ARG A 43 11.146 1.912 -5.924 1.00 1.80 C ATOM 614 CD ARG A 43 12.271 0.951 -6.313 1.00 1.58 C ATOM 615 NE ARG A 43 11.755 -0.434 -6.378 1.00 1.92 N ATOM 616 CZ ARG A 43 11.191 -0.975 -7.466 1.00 2.57 C ATOM 617 NH1 ARG A 43 11.068 -0.253 -8.587 1.00 3.31 N ATOM 618 NH2 ARG A 43 10.750 -2.241 -7.433 1.00 3.16 N ATOM 0 H ARG A 43 8.853 1.348 -4.393 1.00 0.83 H new ATOM 0 HA ARG A 43 11.478 0.323 -3.629 1.00 1.43 H new ATOM 0 HB2 ARG A 43 10.627 3.177 -4.257 1.00 1.90 H new ATOM 0 HB3 ARG A 43 12.263 2.553 -4.195 1.00 1.90 H new ATOM 0 HG2 ARG A 43 10.181 1.448 -6.126 1.00 1.80 H new ATOM 0 HG3 ARG A 43 11.202 2.811 -6.538 1.00 1.80 H new ATOM 0 HD2 ARG A 43 12.688 1.238 -7.278 1.00 1.58 H new ATOM 0 HD3 ARG A 43 13.080 1.012 -5.585 1.00 1.58 H new ATOM 0 HE ARG A 43 11.834 -1.013 -5.542 1.00 1.92 H new ATOM 0 HH11 ARG A 43 11.404 0.710 -8.613 1.00 3.31 H new ATOM 0 HH12 ARG A 43 10.638 -0.666 -9.415 1.00 3.31 H new ATOM 0 HH21 ARG A 43 10.844 -2.792 -6.580 1.00 3.16 H new ATOM 0 HH22 ARG A 43 10.320 -2.653 -8.261 1.00 3.16 H new ATOM 632 N THR A 44 10.773 0.674 -1.190 1.00 0.87 N ATOM 633 CA THR A 44 10.715 0.989 0.228 1.00 0.88 C ATOM 634 C THR A 44 12.109 1.337 0.754 1.00 0.93 C ATOM 635 O THR A 44 12.347 1.304 1.960 1.00 1.07 O ATOM 636 CB THR A 44 10.072 -0.196 0.950 1.00 0.99 C ATOM 637 OG1 THR A 44 8.778 -0.301 0.361 1.00 1.08 O ATOM 638 CG2 THR A 44 9.786 0.101 2.423 1.00 1.15 C ATOM 0 H THR A 44 10.882 -0.318 -1.402 1.00 0.87 H new ATOM 0 HA THR A 44 10.102 1.871 0.412 1.00 0.88 H new ATOM 0 HB THR A 44 10.726 -1.065 0.875 1.00 0.99 H new ATOM 0 HG1 THR A 44 8.263 -0.994 0.824 1.00 1.08 H new ATOM 0 HG21 THR A 44 9.330 -0.773 2.888 1.00 1.15 H new ATOM 0 HG22 THR A 44 10.719 0.339 2.934 1.00 1.15 H new ATOM 0 HG23 THR A 44 9.105 0.949 2.498 1.00 1.15 H new ATOM 646 N GLU A 45 12.994 1.662 -0.178 1.00 0.95 N ATOM 647 CA GLU A 45 14.358 2.015 0.177 1.00 1.13 C ATOM 648 C GLU A 45 14.362 3.096 1.261 1.00 1.16 C ATOM 649 O GLU A 45 15.289 3.169 2.066 1.00 1.26 O ATOM 650 CB GLU A 45 15.144 2.470 -1.054 1.00 1.32 C ATOM 651 CG GLU A 45 14.715 3.873 -1.492 1.00 1.52 C ATOM 652 CD GLU A 45 15.689 4.448 -2.521 1.00 1.82 C ATOM 653 OE1 GLU A 45 15.510 4.123 -3.715 1.00 2.34 O ATOM 654 OE2 GLU A 45 16.590 5.200 -2.092 1.00 2.64 O ATOM 0 H GLU A 45 12.793 1.688 -1.178 1.00 0.95 H new ATOM 0 HA GLU A 45 14.851 1.128 0.575 1.00 1.13 H new ATOM 0 HB2 GLU A 45 16.211 2.465 -0.831 1.00 1.32 H new ATOM 0 HB3 GLU A 45 14.986 1.766 -1.871 1.00 1.32 H new ATOM 0 HG2 GLU A 45 13.712 3.834 -1.917 1.00 1.52 H new ATOM 0 HG3 GLU A 45 14.668 4.530 -0.624 1.00 1.52 H new ATOM 661 N ASP A 46 13.315 3.907 1.245 1.00 1.15 N ATOM 662 CA ASP A 46 13.186 4.980 2.217 1.00 1.29 C ATOM 663 C ASP A 46 12.006 4.684 3.145 1.00 1.22 C ATOM 664 O ASP A 46 10.851 4.784 2.736 1.00 2.04 O ATOM 665 CB ASP A 46 12.919 6.319 1.527 1.00 1.64 C ATOM 666 CG ASP A 46 14.168 7.053 1.033 1.00 2.15 C ATOM 667 OD1 ASP A 46 15.135 6.348 0.672 1.00 2.96 O ATOM 668 OD2 ASP A 46 14.128 8.302 1.029 1.00 2.80 O ATOM 0 H ASP A 46 12.548 3.843 0.575 1.00 1.15 H new ATOM 0 HA ASP A 46 14.120 5.041 2.776 1.00 1.29 H new ATOM 0 HB2 ASP A 46 12.257 6.147 0.678 1.00 1.64 H new ATOM 0 HB3 ASP A 46 12.385 6.968 2.221 1.00 1.64 H new ATOM 673 N CYS A 47 12.338 4.324 4.376 1.00 1.15 N ATOM 674 CA CYS A 47 11.321 4.012 5.365 1.00 0.99 C ATOM 675 C CYS A 47 11.988 3.267 6.522 1.00 1.19 C ATOM 676 O CYS A 47 12.094 2.041 6.498 1.00 1.32 O ATOM 677 CB CYS A 47 10.169 3.209 4.758 1.00 0.90 C ATOM 678 SG CYS A 47 9.129 2.319 5.973 1.00 1.03 S ATOM 0 H CYS A 47 13.298 4.241 4.711 1.00 1.15 H new ATOM 0 HA CYS A 47 10.877 4.935 5.737 1.00 0.99 H new ATOM 0 HB2 CYS A 47 9.535 3.886 4.185 1.00 0.90 H new ATOM 0 HB3 CYS A 47 10.580 2.486 4.054 1.00 0.90 H new ATOM 683 N VAL A 48 12.422 4.037 7.509 1.00 1.79 N ATOM 684 CA VAL A 48 13.075 3.465 8.673 1.00 2.10 C ATOM 685 C VAL A 48 12.015 2.971 9.658 1.00 1.76 C ATOM 686 O VAL A 48 12.046 3.321 10.837 1.00 2.05 O ATOM 687 CB VAL A 48 14.035 4.486 9.290 1.00 2.55 C ATOM 688 CG1 VAL A 48 13.267 5.675 9.871 1.00 2.92 C ATOM 689 CG2 VAL A 48 14.922 3.834 10.352 1.00 3.22 C ATOM 0 H VAL A 48 12.334 5.053 7.526 1.00 1.79 H new ATOM 0 HA VAL A 48 13.678 2.603 8.386 1.00 2.10 H new ATOM 0 HB VAL A 48 14.683 4.859 8.497 1.00 2.55 H new ATOM 0 HG11 VAL A 48 13.971 6.386 10.303 1.00 2.92 H new ATOM 0 HG12 VAL A 48 12.698 6.163 9.079 1.00 2.92 H new ATOM 0 HG13 VAL A 48 12.584 5.324 10.645 1.00 2.92 H new ATOM 0 HG21 VAL A 48 15.594 4.581 10.774 1.00 3.22 H new ATOM 0 HG22 VAL A 48 14.297 3.420 11.143 1.00 3.22 H new ATOM 0 HG23 VAL A 48 15.508 3.035 9.897 1.00 3.22 H new ATOM 699 N GLY A 49 11.100 2.166 9.138 1.00 1.55 N ATOM 700 CA GLY A 49 10.030 1.620 9.956 1.00 1.58 C ATOM 701 C GLY A 49 9.518 2.661 10.954 1.00 1.28 C ATOM 702 O GLY A 49 9.793 2.570 12.149 1.00 1.34 O ATOM 0 H GLY A 49 11.078 1.879 8.160 1.00 1.55 H new ATOM 0 HA2 GLY A 49 9.211 1.290 9.317 1.00 1.58 H new ATOM 0 HA3 GLY A 49 10.389 0.742 10.493 1.00 1.58 H new ATOM 706 N CYS A 50 8.781 3.627 10.425 1.00 1.21 N ATOM 707 CA CYS A 50 8.227 4.685 11.254 1.00 1.11 C ATOM 708 C CYS A 50 6.811 4.279 11.667 1.00 1.34 C ATOM 709 O CYS A 50 6.018 5.121 12.087 1.00 2.18 O ATOM 710 CB CYS A 50 8.248 6.036 10.537 1.00 1.00 C ATOM 711 SG CYS A 50 6.656 6.527 9.780 1.00 0.98 S ATOM 0 H CYS A 50 8.555 3.699 9.433 1.00 1.21 H new ATOM 0 HA CYS A 50 8.842 4.812 12.145 1.00 1.11 H new ATOM 0 HB2 CYS A 50 8.548 6.805 11.249 1.00 1.00 H new ATOM 0 HB3 CYS A 50 9.011 6.007 9.759 1.00 1.00 H new ATOM 716 N LYS A 51 6.536 2.990 11.534 1.00 2.33 N ATOM 717 CA LYS A 51 5.228 2.463 11.887 1.00 2.70 C ATOM 718 C LYS A 51 4.181 3.015 10.918 1.00 2.62 C ATOM 719 O LYS A 51 4.150 2.634 9.750 1.00 4.52 O ATOM 720 CB LYS A 51 4.917 2.747 13.358 1.00 2.98 C ATOM 721 CG LYS A 51 5.635 1.751 14.272 1.00 4.27 C ATOM 722 CD LYS A 51 7.134 2.052 14.340 1.00 5.70 C ATOM 723 CE LYS A 51 7.755 1.461 15.607 1.00 6.64 C ATOM 724 NZ LYS A 51 8.909 2.276 16.047 1.00 7.88 N ATOM 0 H LYS A 51 7.196 2.295 11.187 1.00 2.33 H new ATOM 0 HA LYS A 51 5.214 1.378 11.785 1.00 2.70 H new ATOM 0 HB2 LYS A 51 5.223 3.763 13.609 1.00 2.98 H new ATOM 0 HB3 LYS A 51 3.841 2.688 13.524 1.00 2.98 H new ATOM 0 HG2 LYS A 51 5.206 1.795 15.273 1.00 4.27 H new ATOM 0 HG3 LYS A 51 5.480 0.737 13.904 1.00 4.27 H new ATOM 0 HD2 LYS A 51 7.631 1.641 13.461 1.00 5.70 H new ATOM 0 HD3 LYS A 51 7.293 3.130 14.321 1.00 5.70 H new ATOM 0 HE2 LYS A 51 7.008 1.419 16.400 1.00 6.64 H new ATOM 0 HE3 LYS A 51 8.077 0.437 15.418 1.00 6.64 H new ATOM 0 HZ1 LYS A 51 9.319 1.861 16.908 1.00 7.88 H new ATOM 0 HZ2 LYS A 51 9.628 2.294 15.296 1.00 7.88 H new ATOM 0 HZ3 LYS A 51 8.593 3.246 16.247 1.00 7.88 H new ATOM 738 N ARG A 52 3.350 3.905 11.441 1.00 1.31 N ATOM 739 CA ARG A 52 2.304 4.515 10.637 1.00 1.35 C ATOM 740 C ARG A 52 1.703 3.484 9.679 1.00 1.63 C ATOM 741 O ARG A 52 1.799 2.281 9.917 1.00 3.36 O ATOM 742 CB ARG A 52 2.847 5.696 9.830 1.00 1.94 C ATOM 743 CG ARG A 52 1.972 6.937 10.017 1.00 2.52 C ATOM 744 CD ARG A 52 2.827 8.169 10.321 1.00 3.09 C ATOM 745 NE ARG A 52 1.985 9.387 10.296 1.00 4.03 N ATOM 746 CZ ARG A 52 2.319 10.542 10.886 1.00 4.82 C ATOM 747 NH1 ARG A 52 3.478 10.646 11.548 1.00 5.12 N ATOM 748 NH2 ARG A 52 1.493 11.595 10.811 1.00 5.95 N ATOM 0 H ARG A 52 3.380 4.218 12.411 1.00 1.31 H new ATOM 0 HA ARG A 52 1.533 4.879 11.316 1.00 1.35 H new ATOM 0 HB2 ARG A 52 3.868 5.916 10.143 1.00 1.94 H new ATOM 0 HB3 ARG A 52 2.887 5.431 8.773 1.00 1.94 H new ATOM 0 HG2 ARG A 52 1.384 7.111 9.116 1.00 2.52 H new ATOM 0 HG3 ARG A 52 1.266 6.770 10.831 1.00 2.52 H new ATOM 0 HD2 ARG A 52 3.299 8.063 11.298 1.00 3.09 H new ATOM 0 HD3 ARG A 52 3.629 8.256 9.588 1.00 3.09 H new ATOM 0 HE ARG A 52 1.096 9.344 9.799 1.00 4.03 H new ATOM 0 HH11 ARG A 52 4.107 9.845 11.603 1.00 5.12 H new ATOM 0 HH12 ARG A 52 3.732 11.526 11.997 1.00 5.12 H new ATOM 0 HH21 ARG A 52 0.611 11.516 10.305 1.00 5.95 H new ATOM 0 HH22 ARG A 52 1.747 12.475 11.260 1.00 5.95 H new ATOM 762 N CYS A 53 1.097 3.993 8.617 1.00 0.88 N ATOM 763 CA CYS A 53 0.481 3.133 7.622 1.00 0.69 C ATOM 764 C CYS A 53 -0.202 1.971 8.348 1.00 0.96 C ATOM 765 O CYS A 53 0.073 0.808 8.060 1.00 2.24 O ATOM 766 CB CYS A 53 1.498 2.642 6.590 1.00 0.60 C ATOM 767 SG CYS A 53 3.027 1.929 7.299 1.00 0.77 S ATOM 0 H CYS A 53 1.019 4.992 8.424 1.00 0.88 H new ATOM 0 HA CYS A 53 -0.263 3.698 7.061 1.00 0.69 H new ATOM 0 HB2 CYS A 53 1.022 1.891 5.960 1.00 0.60 H new ATOM 0 HB3 CYS A 53 1.769 3.476 5.942 1.00 0.60 H new ATOM 772 N GLU A 54 -1.078 2.329 9.275 1.00 1.07 N ATOM 773 CA GLU A 54 -1.802 1.331 10.044 1.00 1.13 C ATOM 774 C GLU A 54 -3.258 1.257 9.580 1.00 1.16 C ATOM 775 O GLU A 54 -4.170 1.157 10.400 1.00 1.59 O ATOM 776 CB GLU A 54 -1.719 1.628 11.543 1.00 1.35 C ATOM 777 CG GLU A 54 -2.423 2.943 11.882 1.00 2.77 C ATOM 778 CD GLU A 54 -3.487 2.735 12.960 1.00 3.21 C ATOM 779 OE1 GLU A 54 -3.179 2.006 13.928 1.00 3.17 O ATOM 780 OE2 GLU A 54 -4.585 3.308 12.793 1.00 4.38 O ATOM 0 H GLU A 54 -1.303 3.296 9.511 1.00 1.07 H new ATOM 0 HA GLU A 54 -1.337 0.360 9.873 1.00 1.13 H new ATOM 0 HB2 GLU A 54 -2.175 0.812 12.105 1.00 1.35 H new ATOM 0 HB3 GLU A 54 -0.674 1.681 11.849 1.00 1.35 H new ATOM 0 HG2 GLU A 54 -1.690 3.673 12.226 1.00 2.77 H new ATOM 0 HG3 GLU A 54 -2.885 3.354 10.984 1.00 2.77 H new ATOM 787 N THR A 55 -3.431 1.308 8.268 1.00 0.90 N ATOM 788 CA THR A 55 -4.761 1.248 7.685 1.00 0.97 C ATOM 789 C THR A 55 -4.833 0.139 6.634 1.00 1.16 C ATOM 790 O THR A 55 -5.732 -0.700 6.672 1.00 2.20 O ATOM 791 CB THR A 55 -5.097 2.634 7.130 1.00 1.02 C ATOM 792 OG1 THR A 55 -6.520 2.637 7.046 1.00 2.19 O ATOM 793 CG2 THR A 55 -4.638 2.812 5.682 1.00 1.57 C ATOM 0 H THR A 55 -2.672 1.390 7.591 1.00 0.90 H new ATOM 0 HA THR A 55 -5.510 0.992 8.434 1.00 0.97 H new ATOM 0 HB THR A 55 -4.633 3.398 7.754 1.00 1.02 H new ATOM 0 HG1 THR A 55 -6.825 3.500 6.696 1.00 2.19 H new ATOM 0 HG21 THR A 55 -4.901 3.812 5.337 1.00 1.57 H new ATOM 0 HG22 THR A 55 -3.558 2.680 5.624 1.00 1.57 H new ATOM 0 HG23 THR A 55 -5.128 2.070 5.051 1.00 1.57 H new ATOM 801 N ALA A 56 -3.874 0.170 5.721 1.00 1.06 N ATOM 802 CA ALA A 56 -3.816 -0.823 4.661 1.00 1.08 C ATOM 803 C ALA A 56 -5.220 -1.031 4.087 1.00 1.26 C ATOM 804 O ALA A 56 -5.656 -0.278 3.218 1.00 2.41 O ATOM 805 CB ALA A 56 -3.211 -2.118 5.206 1.00 1.34 C ATOM 0 H ALA A 56 -3.130 0.867 5.693 1.00 1.06 H new ATOM 0 HA ALA A 56 -3.174 -0.481 3.849 1.00 1.08 H new ATOM 0 HB1 ALA A 56 -3.168 -2.862 4.411 1.00 1.34 H new ATOM 0 HB2 ALA A 56 -2.204 -1.922 5.575 1.00 1.34 H new ATOM 0 HB3 ALA A 56 -3.829 -2.494 6.021 1.00 1.34 H new ATOM 811 N CYS A 57 -5.886 -2.056 4.597 1.00 0.99 N ATOM 812 CA CYS A 57 -7.231 -2.372 4.146 1.00 1.01 C ATOM 813 C CYS A 57 -7.903 -3.239 5.211 1.00 1.19 C ATOM 814 O CYS A 57 -7.230 -3.807 6.070 1.00 1.44 O ATOM 815 CB CYS A 57 -7.223 -3.054 2.777 1.00 0.97 C ATOM 816 SG CYS A 57 -8.199 -2.199 1.487 1.00 1.08 S ATOM 0 H CYS A 57 -5.520 -2.678 5.318 1.00 0.99 H new ATOM 0 HA CYS A 57 -7.800 -1.451 4.017 1.00 1.01 H new ATOM 0 HB2 CYS A 57 -6.191 -3.139 2.435 1.00 0.97 H new ATOM 0 HB3 CYS A 57 -7.606 -4.068 2.890 1.00 0.97 H new ATOM 821 N PRO A 58 -9.258 -3.316 5.119 1.00 1.38 N ATOM 822 CA PRO A 58 -10.029 -4.105 6.065 1.00 1.61 C ATOM 823 C PRO A 58 -9.890 -5.600 5.774 1.00 1.46 C ATOM 824 O PRO A 58 -10.888 -6.310 5.659 1.00 2.46 O ATOM 825 CB PRO A 58 -11.457 -3.603 5.924 1.00 2.10 C ATOM 826 CG PRO A 58 -11.516 -2.884 4.586 1.00 2.19 C ATOM 827 CD PRO A 58 -10.089 -2.656 4.116 1.00 1.69 C ATOM 0 HA PRO A 58 -9.680 -3.990 7.091 1.00 1.61 H new ATOM 0 HB2 PRO A 58 -12.166 -4.430 5.955 1.00 2.10 H new ATOM 0 HB3 PRO A 58 -11.717 -2.930 6.741 1.00 2.10 H new ATOM 0 HG2 PRO A 58 -12.067 -3.478 3.857 1.00 2.19 H new ATOM 0 HG3 PRO A 58 -12.041 -1.934 4.686 1.00 2.19 H new ATOM 0 HD2 PRO A 58 -9.926 -3.080 3.125 1.00 1.69 H new ATOM 0 HD3 PRO A 58 -9.859 -1.593 4.049 1.00 1.69 H new ATOM 835 N THR A 59 -8.643 -6.035 5.663 1.00 1.41 N ATOM 836 CA THR A 59 -8.360 -7.433 5.388 1.00 1.54 C ATOM 837 C THR A 59 -8.839 -7.808 3.984 1.00 1.41 C ATOM 838 O THR A 59 -8.746 -8.967 3.581 1.00 2.23 O ATOM 839 CB THR A 59 -9.004 -8.273 6.493 1.00 2.00 C ATOM 840 OG1 THR A 59 -8.376 -7.815 7.688 1.00 2.71 O ATOM 841 CG2 THR A 59 -8.614 -9.750 6.410 1.00 2.81 C ATOM 0 H THR A 59 -7.818 -5.444 5.759 1.00 1.41 H new ATOM 0 HA THR A 59 -7.288 -7.627 5.395 1.00 1.54 H new ATOM 0 HB THR A 59 -10.088 -8.181 6.433 1.00 2.00 H new ATOM 0 HG1 THR A 59 -7.808 -7.043 7.484 1.00 2.71 H new ATOM 0 HG21 THR A 59 -9.098 -10.300 7.217 1.00 2.81 H new ATOM 0 HG22 THR A 59 -8.933 -10.157 5.451 1.00 2.81 H new ATOM 0 HG23 THR A 59 -7.532 -9.846 6.503 1.00 2.81 H new ATOM 849 N ASP A 60 -9.341 -6.806 3.278 1.00 1.61 N ATOM 850 CA ASP A 60 -9.835 -7.015 1.927 1.00 1.81 C ATOM 851 C ASP A 60 -8.917 -8.001 1.201 1.00 1.40 C ATOM 852 O ASP A 60 -9.366 -8.747 0.332 1.00 1.62 O ATOM 853 CB ASP A 60 -9.845 -5.707 1.136 1.00 2.19 C ATOM 854 CG ASP A 60 -11.234 -5.200 0.741 1.00 2.97 C ATOM 855 OD1 ASP A 60 -12.111 -6.063 0.523 1.00 2.84 O ATOM 856 OD2 ASP A 60 -11.386 -3.962 0.666 1.00 4.31 O ATOM 0 H ASP A 60 -9.417 -5.847 3.616 1.00 1.61 H new ATOM 0 HA ASP A 60 -10.852 -7.402 1.995 1.00 1.81 H new ATOM 0 HB2 ASP A 60 -9.349 -4.938 1.728 1.00 2.19 H new ATOM 0 HB3 ASP A 60 -9.253 -5.843 0.231 1.00 2.19 H new ATOM 861 N PHE A 61 -7.649 -7.972 1.583 1.00 1.03 N ATOM 862 CA PHE A 61 -6.665 -8.853 0.979 1.00 0.99 C ATOM 863 C PHE A 61 -5.601 -9.268 1.998 1.00 1.12 C ATOM 864 O PHE A 61 -5.238 -10.440 2.080 1.00 1.49 O ATOM 865 CB PHE A 61 -5.994 -8.067 -0.149 1.00 1.08 C ATOM 866 CG PHE A 61 -6.877 -7.871 -1.383 1.00 1.02 C ATOM 867 CD1 PHE A 61 -6.950 -8.847 -2.327 1.00 2.00 C ATOM 868 CD2 PHE A 61 -7.589 -6.723 -1.534 1.00 2.33 C ATOM 869 CE1 PHE A 61 -7.771 -8.666 -3.472 1.00 2.05 C ATOM 870 CE2 PHE A 61 -8.410 -6.542 -2.679 1.00 2.76 C ATOM 871 CZ PHE A 61 -8.483 -7.518 -3.624 1.00 1.83 C ATOM 0 H PHE A 61 -7.280 -7.352 2.304 1.00 1.03 H new ATOM 0 HA PHE A 61 -7.151 -9.757 0.612 1.00 0.99 H new ATOM 0 HB2 PHE A 61 -5.696 -7.090 0.231 1.00 1.08 H new ATOM 0 HB3 PHE A 61 -5.082 -8.585 -0.446 1.00 1.08 H new ATOM 0 HD1 PHE A 61 -6.384 -9.759 -2.206 1.00 2.00 H new ATOM 0 HD2 PHE A 61 -7.531 -5.949 -0.784 1.00 2.33 H new ATOM 0 HE1 PHE A 61 -7.830 -9.441 -4.222 1.00 2.05 H new ATOM 0 HE2 PHE A 61 -8.976 -5.630 -2.799 1.00 2.76 H new ATOM 0 HZ PHE A 61 -9.107 -7.381 -4.495 1.00 1.83 H new ATOM 881 N LEU A 62 -5.132 -8.283 2.750 1.00 1.08 N ATOM 882 CA LEU A 62 -4.116 -8.530 3.760 1.00 1.33 C ATOM 883 C LEU A 62 -4.542 -9.720 4.623 1.00 1.40 C ATOM 884 O LEU A 62 -5.605 -10.299 4.407 1.00 1.67 O ATOM 885 CB LEU A 62 -3.837 -7.258 4.562 1.00 1.72 C ATOM 886 CG LEU A 62 -3.521 -6.005 3.743 1.00 1.60 C ATOM 887 CD1 LEU A 62 -4.760 -5.118 3.597 1.00 2.92 C ATOM 888 CD2 LEU A 62 -2.338 -5.242 4.342 1.00 2.24 C ATOM 0 H LEU A 62 -5.437 -7.312 2.680 1.00 1.08 H new ATOM 0 HA LEU A 62 -3.169 -8.797 3.291 1.00 1.33 H new ATOM 0 HB2 LEU A 62 -4.704 -7.049 5.188 1.00 1.72 H new ATOM 0 HB3 LEU A 62 -2.999 -7.451 5.232 1.00 1.72 H new ATOM 0 HG LEU A 62 -3.228 -6.317 2.741 1.00 1.60 H new ATOM 0 HD11 LEU A 62 -4.508 -4.234 3.011 1.00 2.92 H new ATOM 0 HD12 LEU A 62 -5.549 -5.675 3.092 1.00 2.92 H new ATOM 0 HD13 LEU A 62 -5.107 -4.812 4.584 1.00 2.92 H new ATOM 0 HD21 LEU A 62 -2.134 -4.356 3.741 1.00 2.24 H new ATOM 0 HD22 LEU A 62 -2.578 -4.941 5.362 1.00 2.24 H new ATOM 0 HD23 LEU A 62 -1.458 -5.885 4.351 1.00 2.24 H new ATOM 900 N SER A 63 -3.691 -10.049 5.583 1.00 2.24 N ATOM 901 CA SER A 63 -3.965 -11.158 6.480 1.00 2.62 C ATOM 902 C SER A 63 -3.459 -12.465 5.865 1.00 1.78 C ATOM 903 O SER A 63 -3.985 -13.538 6.159 1.00 2.67 O ATOM 904 CB SER A 63 -5.460 -11.261 6.788 1.00 4.14 C ATOM 905 OG SER A 63 -6.136 -12.122 5.874 1.00 4.13 O ATOM 0 H SER A 63 -2.810 -9.566 5.759 1.00 2.24 H new ATOM 0 HA SER A 63 -3.440 -10.977 7.418 1.00 2.62 H new ATOM 0 HB2 SER A 63 -5.596 -11.632 7.804 1.00 4.14 H new ATOM 0 HB3 SER A 63 -5.907 -10.268 6.749 1.00 4.14 H new ATOM 0 HG SER A 63 -6.105 -11.734 4.975 1.00 4.13 H new ATOM 911 N ILE A 64 -2.445 -12.332 5.023 1.00 1.60 N ATOM 912 CA ILE A 64 -1.862 -13.489 4.364 1.00 2.74 C ATOM 913 C ILE A 64 -0.431 -13.689 4.868 1.00 2.34 C ATOM 914 O ILE A 64 0.024 -14.822 5.021 1.00 2.75 O ATOM 915 CB ILE A 64 -1.966 -13.349 2.844 1.00 4.18 C ATOM 916 CG1 ILE A 64 -1.500 -14.626 2.143 1.00 5.19 C ATOM 917 CG2 ILE A 64 -1.204 -12.115 2.354 1.00 5.07 C ATOM 918 CD1 ILE A 64 -1.998 -14.671 0.697 1.00 6.53 C ATOM 0 H ILE A 64 -2.012 -11.441 4.782 1.00 1.60 H new ATOM 0 HA ILE A 64 -2.418 -14.392 4.616 1.00 2.74 H new ATOM 0 HB ILE A 64 -3.015 -13.204 2.585 1.00 4.18 H new ATOM 0 HG12 ILE A 64 -0.411 -14.677 2.158 1.00 5.19 H new ATOM 0 HG13 ILE A 64 -1.867 -15.497 2.685 1.00 5.19 H new ATOM 0 HG21 ILE A 64 -1.294 -12.039 1.270 1.00 5.07 H new ATOM 0 HG22 ILE A 64 -1.623 -11.221 2.817 1.00 5.07 H new ATOM 0 HG23 ILE A 64 -0.152 -12.205 2.625 1.00 5.07 H new ATOM 0 HD11 ILE A 64 -1.653 -15.589 0.222 1.00 6.53 H new ATOM 0 HD12 ILE A 64 -3.088 -14.645 0.686 1.00 6.53 H new ATOM 0 HD13 ILE A 64 -1.609 -13.811 0.151 1.00 6.53 H new ATOM 930 N ARG A 65 0.238 -12.572 5.110 1.00 1.86 N ATOM 931 CA ARG A 65 1.609 -12.611 5.592 1.00 1.62 C ATOM 932 C ARG A 65 1.692 -12.018 7.001 1.00 1.77 C ATOM 933 O ARG A 65 2.392 -12.550 7.860 1.00 2.87 O ATOM 934 CB ARG A 65 2.542 -11.832 4.663 1.00 1.42 C ATOM 935 CG ARG A 65 3.963 -11.785 5.228 1.00 1.68 C ATOM 936 CD ARG A 65 5.002 -11.933 4.114 1.00 1.98 C ATOM 937 NE ARG A 65 6.283 -12.412 4.677 1.00 3.07 N ATOM 938 CZ ARG A 65 7.361 -12.716 3.941 1.00 3.77 C ATOM 939 NH1 ARG A 65 7.318 -12.593 2.608 1.00 4.03 N ATOM 940 NH2 ARG A 65 8.481 -13.143 4.538 1.00 4.95 N ATOM 0 H ARG A 65 -0.143 -11.635 4.982 1.00 1.86 H new ATOM 0 HA ARG A 65 1.924 -13.654 5.613 1.00 1.62 H new ATOM 0 HB2 ARG A 65 2.554 -12.299 3.678 1.00 1.42 H new ATOM 0 HB3 ARG A 65 2.166 -10.818 4.531 1.00 1.42 H new ATOM 0 HG2 ARG A 65 4.119 -10.842 5.752 1.00 1.68 H new ATOM 0 HG3 ARG A 65 4.094 -12.582 5.960 1.00 1.68 H new ATOM 0 HD2 ARG A 65 4.642 -12.634 3.360 1.00 1.98 H new ATOM 0 HD3 ARG A 65 5.150 -10.976 3.614 1.00 1.98 H new ATOM 0 HE ARG A 65 6.350 -12.518 5.689 1.00 3.07 H new ATOM 0 HH11 ARG A 65 6.465 -12.268 2.153 1.00 4.03 H new ATOM 0 HH12 ARG A 65 8.138 -12.824 2.048 1.00 4.03 H new ATOM 0 HH21 ARG A 65 8.514 -13.237 5.553 1.00 4.95 H new ATOM 0 HH22 ARG A 65 9.301 -13.374 3.978 1.00 4.95 H new ATOM 954 N VAL A 66 0.969 -10.925 7.192 1.00 2.12 N ATOM 955 CA VAL A 66 0.953 -10.254 8.481 1.00 2.33 C ATOM 956 C VAL A 66 2.356 -9.731 8.796 1.00 2.12 C ATOM 957 O VAL A 66 3.345 -10.427 8.579 1.00 2.54 O ATOM 958 CB VAL A 66 0.413 -11.200 9.556 1.00 2.99 C ATOM 959 CG1 VAL A 66 0.539 -10.577 10.947 1.00 3.48 C ATOM 960 CG2 VAL A 66 -1.036 -11.593 9.261 1.00 4.17 C ATOM 0 H VAL A 66 0.390 -10.487 6.476 1.00 2.12 H new ATOM 0 HA VAL A 66 0.283 -9.394 8.456 1.00 2.33 H new ATOM 0 HB VAL A 66 1.017 -12.107 9.539 1.00 2.99 H new ATOM 0 HG11 VAL A 66 0.148 -11.269 11.693 1.00 3.48 H new ATOM 0 HG12 VAL A 66 1.588 -10.369 11.159 1.00 3.48 H new ATOM 0 HG13 VAL A 66 -0.029 -9.647 10.982 1.00 3.48 H new ATOM 0 HG21 VAL A 66 -1.396 -12.266 10.039 1.00 4.17 H new ATOM 0 HG22 VAL A 66 -1.658 -10.698 9.238 1.00 4.17 H new ATOM 0 HG23 VAL A 66 -1.087 -12.096 8.295 1.00 4.17 H new ATOM 970 N TYR A 67 2.395 -8.507 9.303 1.00 1.85 N ATOM 971 CA TYR A 67 3.660 -7.882 9.650 1.00 1.97 C ATOM 972 C TYR A 67 3.511 -6.989 10.883 1.00 2.16 C ATOM 973 O TYR A 67 4.013 -7.318 11.957 1.00 2.88 O ATOM 974 CB TYR A 67 4.045 -7.014 8.450 1.00 1.95 C ATOM 975 CG TYR A 67 5.259 -7.527 7.674 1.00 2.07 C ATOM 976 CD1 TYR A 67 6.534 -7.201 8.092 1.00 2.89 C ATOM 977 CD2 TYR A 67 5.080 -8.316 6.556 1.00 2.47 C ATOM 978 CE1 TYR A 67 7.676 -7.684 7.361 1.00 3.39 C ATOM 979 CE2 TYR A 67 6.223 -8.800 5.825 1.00 2.76 C ATOM 980 CZ TYR A 67 7.464 -8.459 6.263 1.00 2.96 C ATOM 981 OH TYR A 67 8.544 -8.916 5.573 1.00 3.55 O ATOM 0 H TYR A 67 1.572 -7.932 9.482 1.00 1.85 H new ATOM 0 HA TYR A 67 4.411 -8.638 9.878 1.00 1.97 H new ATOM 0 HB2 TYR A 67 3.194 -6.951 7.772 1.00 1.95 H new ATOM 0 HB3 TYR A 67 4.251 -6.002 8.798 1.00 1.95 H new ATOM 0 HD1 TYR A 67 6.674 -6.584 8.967 1.00 2.89 H new ATOM 0 HD2 TYR A 67 4.083 -8.571 6.229 1.00 2.47 H new ATOM 0 HE1 TYR A 67 8.679 -7.437 7.677 1.00 3.39 H new ATOM 0 HE2 TYR A 67 6.097 -9.419 4.949 1.00 2.76 H new ATOM 0 HH TYR A 67 8.242 -9.457 4.814 1.00 3.55 H new ATOM 991 N LEU A 68 2.817 -5.877 10.689 1.00 1.81 N ATOM 992 CA LEU A 68 2.594 -4.934 11.772 1.00 2.04 C ATOM 993 C LEU A 68 2.319 -5.706 13.065 1.00 2.86 C ATOM 994 O LEU A 68 1.776 -6.809 13.031 1.00 3.69 O ATOM 995 CB LEU A 68 1.489 -3.943 11.402 1.00 1.90 C ATOM 996 CG LEU A 68 1.950 -2.529 11.041 1.00 1.78 C ATOM 997 CD1 LEU A 68 2.837 -1.944 12.141 1.00 2.77 C ATOM 998 CD2 LEU A 68 2.642 -2.510 9.676 1.00 1.77 C ATOM 0 H LEU A 68 2.401 -5.608 9.797 1.00 1.81 H new ATOM 0 HA LEU A 68 3.486 -4.332 11.942 1.00 2.04 H new ATOM 0 HB2 LEU A 68 0.932 -4.349 10.558 1.00 1.90 H new ATOM 0 HB3 LEU A 68 0.794 -3.875 12.239 1.00 1.90 H new ATOM 0 HG LEU A 68 1.069 -1.891 10.965 1.00 1.78 H new ATOM 0 HD11 LEU A 68 3.151 -0.939 11.859 1.00 2.77 H new ATOM 0 HD12 LEU A 68 2.277 -1.901 13.075 1.00 2.77 H new ATOM 0 HD13 LEU A 68 3.716 -2.575 12.273 1.00 2.77 H new ATOM 0 HD21 LEU A 68 2.960 -1.494 9.443 1.00 1.77 H new ATOM 0 HD22 LEU A 68 3.512 -3.166 9.700 1.00 1.77 H new ATOM 0 HD23 LEU A 68 1.947 -2.857 8.911 1.00 1.77 H new ATOM 1010 N GLY A 69 2.707 -5.094 14.174 1.00 3.28 N ATOM 1011 CA GLY A 69 2.511 -5.710 15.476 1.00 4.17 C ATOM 1012 C GLY A 69 3.302 -7.014 15.591 1.00 3.93 C ATOM 1013 O GLY A 69 2.742 -8.058 15.923 1.00 4.48 O ATOM 0 H GLY A 69 3.156 -4.178 14.198 1.00 3.28 H new ATOM 0 HA2 GLY A 69 2.825 -5.020 16.259 1.00 4.17 H new ATOM 0 HA3 GLY A 69 1.451 -5.909 15.632 1.00 4.17 H new ATOM 1017 N ALA A 70 4.593 -6.911 15.312 1.00 3.35 N ATOM 1018 CA ALA A 70 5.468 -8.070 15.380 1.00 3.30 C ATOM 1019 C ALA A 70 6.815 -7.652 15.973 1.00 3.53 C ATOM 1020 O ALA A 70 7.305 -8.279 16.912 1.00 3.85 O ATOM 1021 CB ALA A 70 5.611 -8.686 13.987 1.00 3.09 C ATOM 0 H ALA A 70 5.054 -6.043 15.038 1.00 3.35 H new ATOM 0 HA ALA A 70 5.043 -8.833 16.031 1.00 3.30 H new ATOM 0 HB1 ALA A 70 6.267 -9.555 14.039 1.00 3.09 H new ATOM 0 HB2 ALA A 70 4.631 -8.993 13.623 1.00 3.09 H new ATOM 0 HB3 ALA A 70 6.037 -7.950 13.306 1.00 3.09 H new ATOM 1027 N GLU A 71 7.375 -6.597 15.401 1.00 3.64 N ATOM 1028 CA GLU A 71 8.656 -6.087 15.863 1.00 4.32 C ATOM 1029 C GLU A 71 9.023 -4.810 15.103 1.00 4.07 C ATOM 1030 O GLU A 71 8.825 -3.706 15.607 1.00 5.19 O ATOM 1031 CB GLU A 71 9.751 -7.146 15.717 1.00 4.92 C ATOM 1032 CG GLU A 71 11.088 -6.628 16.250 1.00 6.21 C ATOM 1033 CD GLU A 71 11.810 -7.707 17.060 1.00 7.84 C ATOM 1034 OE1 GLU A 71 11.773 -8.874 16.610 1.00 8.20 O ATOM 1035 OE2 GLU A 71 12.383 -7.342 18.109 1.00 9.19 O ATOM 0 H GLU A 71 6.966 -6.081 14.622 1.00 3.64 H new ATOM 0 HA GLU A 71 8.569 -5.844 16.922 1.00 4.32 H new ATOM 0 HB2 GLU A 71 9.464 -8.048 16.258 1.00 4.92 H new ATOM 0 HB3 GLU A 71 9.856 -7.423 14.668 1.00 4.92 H new ATOM 0 HG2 GLU A 71 11.717 -6.311 15.418 1.00 6.21 H new ATOM 0 HG3 GLU A 71 10.919 -5.751 16.875 1.00 6.21 H new ATOM 1042 N THR A 72 9.552 -5.005 13.905 1.00 3.85 N ATOM 1043 CA THR A 72 9.950 -3.881 13.072 1.00 5.01 C ATOM 1044 C THR A 72 10.507 -2.748 13.935 1.00 5.84 C ATOM 1045 O THR A 72 10.240 -1.576 13.673 1.00 7.30 O ATOM 1046 CB THR A 72 8.742 -3.467 12.229 1.00 6.20 C ATOM 1047 OG1 THR A 72 7.633 -3.630 13.110 1.00 6.58 O ATOM 1048 CG2 THR A 72 8.458 -4.447 11.089 1.00 6.70 C ATOM 0 H THR A 72 9.715 -5.923 13.490 1.00 3.85 H new ATOM 0 HA THR A 72 10.758 -4.157 12.394 1.00 5.01 H new ATOM 0 HB THR A 72 8.911 -2.472 11.818 1.00 6.20 H new ATOM 0 HG1 THR A 72 7.782 -3.106 13.924 1.00 6.58 H new ATOM 0 HG21 THR A 72 7.591 -4.106 10.523 1.00 6.70 H new ATOM 0 HG22 THR A 72 9.324 -4.499 10.430 1.00 6.70 H new ATOM 0 HG23 THR A 72 8.256 -5.436 11.501 1.00 6.70 H new ATOM 1056 N THR A 73 11.270 -3.138 14.945 1.00 5.58 N ATOM 1057 CA THR A 73 11.868 -2.168 15.848 1.00 7.03 C ATOM 1058 C THR A 73 13.394 -2.232 15.765 1.00 7.44 C ATOM 1059 O THR A 73 14.055 -1.205 15.624 1.00 8.67 O ATOM 1060 CB THR A 73 11.324 -2.433 17.253 1.00 7.58 C ATOM 1061 OG1 THR A 73 9.976 -1.974 17.197 1.00 8.53 O ATOM 1062 CG2 THR A 73 11.977 -1.543 18.312 1.00 9.19 C ATOM 0 H THR A 73 11.488 -4.111 15.158 1.00 5.58 H new ATOM 0 HA THR A 73 11.602 -1.149 15.567 1.00 7.03 H new ATOM 0 HB THR A 73 11.483 -3.480 17.511 1.00 7.58 H new ATOM 0 HG1 THR A 73 9.392 -2.708 16.913 1.00 8.53 H new ATOM 0 HG21 THR A 73 11.555 -1.772 19.290 1.00 9.19 H new ATOM 0 HG22 THR A 73 13.051 -1.726 18.329 1.00 9.19 H new ATOM 0 HG23 THR A 73 11.791 -0.496 18.073 1.00 9.19 H new ATOM 1070 N ARG A 74 13.909 -3.450 15.857 1.00 6.76 N ATOM 1071 CA ARG A 74 15.345 -3.661 15.794 1.00 7.51 C ATOM 1072 C ARG A 74 15.681 -4.710 14.731 1.00 6.86 C ATOM 1073 O ARG A 74 16.689 -4.593 14.037 1.00 7.71 O ATOM 1074 CB ARG A 74 15.894 -4.122 17.146 1.00 8.51 C ATOM 1075 CG ARG A 74 15.054 -5.264 17.719 1.00 8.23 C ATOM 1076 CD ARG A 74 13.746 -4.740 18.315 1.00 8.63 C ATOM 1077 NE ARG A 74 13.716 -4.995 19.772 1.00 10.33 N ATOM 1078 CZ ARG A 74 14.192 -4.147 20.694 1.00 12.09 C ATOM 1079 NH1 ARG A 74 14.738 -2.983 20.314 1.00 12.46 N ATOM 1080 NH2 ARG A 74 14.122 -4.461 21.994 1.00 13.71 N ATOM 0 H ARG A 74 13.357 -4.300 15.975 1.00 6.76 H new ATOM 0 HA ARG A 74 15.809 -2.710 15.531 1.00 7.51 H new ATOM 0 HB2 ARG A 74 16.927 -4.449 17.030 1.00 8.51 H new ATOM 0 HB3 ARG A 74 15.901 -3.285 17.844 1.00 8.51 H new ATOM 0 HG2 ARG A 74 14.835 -5.988 16.934 1.00 8.23 H new ATOM 0 HG3 ARG A 74 15.623 -5.788 18.487 1.00 8.23 H new ATOM 0 HD2 ARG A 74 13.651 -3.671 18.122 1.00 8.63 H new ATOM 0 HD3 ARG A 74 12.897 -5.227 17.835 1.00 8.63 H new ATOM 0 HE ARG A 74 13.307 -5.872 20.095 1.00 10.33 H new ATOM 0 HH11 ARG A 74 14.791 -2.744 19.324 1.00 12.46 H new ATOM 0 HH12 ARG A 74 15.101 -2.337 21.015 1.00 12.46 H new ATOM 0 HH21 ARG A 74 13.706 -5.346 22.283 1.00 13.71 H new ATOM 0 HH22 ARG A 74 14.485 -3.815 22.695 1.00 13.71 H new ATOM 1094 N SER A 75 14.818 -5.710 14.639 1.00 5.87 N ATOM 1095 CA SER A 75 15.011 -6.778 13.673 1.00 6.24 C ATOM 1096 C SER A 75 14.216 -6.482 12.400 1.00 6.55 C ATOM 1097 O SER A 75 13.819 -7.400 11.685 1.00 7.56 O ATOM 1098 CB SER A 75 14.594 -8.130 14.256 1.00 6.60 C ATOM 1099 OG SER A 75 15.559 -9.145 13.996 1.00 7.82 O ATOM 0 H SER A 75 13.983 -5.804 15.217 1.00 5.87 H new ATOM 0 HA SER A 75 16.072 -6.830 13.428 1.00 6.24 H new ATOM 0 HB2 SER A 75 14.452 -8.032 15.332 1.00 6.60 H new ATOM 0 HB3 SER A 75 13.634 -8.426 13.833 1.00 6.60 H new ATOM 0 HG SER A 75 16.325 -8.755 13.525 1.00 7.82 H new ATOM 1105 N MET A 76 14.009 -5.196 12.155 1.00 6.52 N ATOM 1106 CA MET A 76 13.270 -4.767 10.981 1.00 7.69 C ATOM 1107 C MET A 76 13.571 -5.672 9.783 1.00 8.96 C ATOM 1108 O MET A 76 12.667 -6.030 9.029 1.00 9.86 O ATOM 1109 CB MET A 76 13.648 -3.324 10.638 1.00 8.77 C ATOM 1110 CG MET A 76 12.640 -2.339 11.231 1.00 9.17 C ATOM 1111 SD MET A 76 12.533 -0.883 10.204 1.00 11.30 S ATOM 1112 CE MET A 76 11.248 -1.394 9.075 1.00 12.66 C ATOM 0 H MET A 76 14.341 -4.437 12.751 1.00 6.52 H new ATOM 0 HA MET A 76 12.205 -4.830 11.202 1.00 7.69 H new ATOM 0 HB2 MET A 76 14.645 -3.104 11.020 1.00 8.77 H new ATOM 0 HB3 MET A 76 13.688 -3.202 9.556 1.00 8.77 H new ATOM 0 HG2 MET A 76 11.661 -2.811 11.310 1.00 9.17 H new ATOM 0 HG3 MET A 76 12.942 -2.061 12.241 1.00 9.17 H new ATOM 0 HE1 MET A 76 11.054 -0.595 8.359 1.00 12.66 H new ATOM 0 HE2 MET A 76 11.567 -2.290 8.542 1.00 12.66 H new ATOM 0 HE3 MET A 76 10.337 -1.610 9.634 1.00 12.66 H new ATOM 1122 N GLY A 77 14.842 -6.016 9.646 1.00 9.33 N ATOM 1123 CA GLY A 77 15.273 -6.871 8.554 1.00 10.86 C ATOM 1124 C GLY A 77 16.164 -6.104 7.575 1.00 11.85 C ATOM 1125 O GLY A 77 16.173 -6.396 6.380 1.00 13.29 O ATOM 0 H GLY A 77 15.588 -5.718 10.274 1.00 9.33 H new ATOM 0 HA2 GLY A 77 15.817 -7.728 8.951 1.00 10.86 H new ATOM 0 HA3 GLY A 77 14.402 -7.262 8.028 1.00 10.86 H new ATOM 1129 N LEU A 78 16.891 -5.140 8.118 1.00 11.32 N ATOM 1130 CA LEU A 78 17.785 -4.329 7.308 1.00 12.45 C ATOM 1131 C LEU A 78 19.211 -4.868 7.433 1.00 12.33 C ATOM 1132 O LEU A 78 19.879 -5.106 6.428 1.00 13.46 O ATOM 1133 CB LEU A 78 17.651 -2.851 7.679 1.00 12.75 C ATOM 1134 CG LEU A 78 16.237 -2.367 8.010 1.00 13.02 C ATOM 1135 CD1 LEU A 78 16.127 -0.849 7.855 1.00 13.55 C ATOM 1136 CD2 LEU A 78 15.194 -3.107 7.168 1.00 13.97 C ATOM 0 H LEU A 78 16.880 -4.901 9.110 1.00 11.32 H new ATOM 0 HA LEU A 78 17.511 -4.396 6.255 1.00 12.45 H new ATOM 0 HB2 LEU A 78 18.292 -2.653 8.538 1.00 12.75 H new ATOM 0 HB3 LEU A 78 18.034 -2.253 6.852 1.00 12.75 H new ATOM 0 HG LEU A 78 16.031 -2.599 9.055 1.00 13.02 H new ATOM 0 HD11 LEU A 78 15.113 -0.531 8.096 1.00 13.55 H new ATOM 0 HD12 LEU A 78 16.830 -0.362 8.531 1.00 13.55 H new ATOM 0 HD13 LEU A 78 16.360 -0.570 6.827 1.00 13.55 H new ATOM 0 HD21 LEU A 78 14.198 -2.745 7.422 1.00 13.97 H new ATOM 0 HD22 LEU A 78 15.386 -2.928 6.110 1.00 13.97 H new ATOM 0 HD23 LEU A 78 15.254 -4.176 7.371 1.00 13.97 H new ATOM 1148 N ALA A 79 19.635 -5.045 8.676 1.00 11.19 N ATOM 1149 CA ALA A 79 20.970 -5.551 8.946 1.00 11.38 C ATOM 1150 C ALA A 79 20.929 -6.454 10.181 1.00 10.82 C ATOM 1151 O ALA A 79 21.435 -7.575 10.153 1.00 11.36 O ATOM 1152 CB ALA A 79 21.937 -4.378 9.114 1.00 11.79 C ATOM 0 H ALA A 79 19.078 -4.847 9.507 1.00 11.19 H new ATOM 0 HA ALA A 79 21.328 -6.152 8.110 1.00 11.38 H new ATOM 0 HB1 ALA A 79 22.938 -4.758 9.317 1.00 11.79 H new ATOM 0 HB2 ALA A 79 21.952 -3.785 8.200 1.00 11.79 H new ATOM 0 HB3 ALA A 79 21.611 -3.754 9.946 1.00 11.79 H new ATOM 1158 N TYR A 80 20.320 -5.932 11.235 1.00 10.16 N ATOM 1159 CA TYR A 80 20.206 -6.677 12.478 1.00 10.26 C ATOM 1160 C TYR A 80 18.739 -6.873 12.866 1.00 10.29 C ATOM 1161 O TYR A 80 18.143 -7.900 12.549 1.00 10.78 O ATOM 1162 CB TYR A 80 20.894 -5.823 13.546 1.00 10.58 C ATOM 1163 CG TYR A 80 20.739 -4.316 13.333 1.00 11.10 C ATOM 1164 CD1 TYR A 80 19.490 -3.777 13.099 1.00 11.18 C ATOM 1165 CD2 TYR A 80 21.849 -3.495 13.375 1.00 11.93 C ATOM 1166 CE1 TYR A 80 19.345 -2.358 12.898 1.00 12.14 C ATOM 1167 CE2 TYR A 80 21.703 -2.077 13.175 1.00 12.79 C ATOM 1168 CZ TYR A 80 20.458 -1.579 12.946 1.00 12.85 C ATOM 1169 OH TYR A 80 20.321 -0.238 12.757 1.00 14.00 O ATOM 0 H TYR A 80 19.900 -5.003 11.254 1.00 10.16 H new ATOM 0 HA TYR A 80 20.657 -7.664 12.377 1.00 10.26 H new ATOM 0 HB2 TYR A 80 20.488 -6.085 14.523 1.00 10.58 H new ATOM 0 HB3 TYR A 80 21.956 -6.070 13.565 1.00 10.58 H new ATOM 0 HD1 TYR A 80 18.622 -4.419 13.067 1.00 11.18 H new ATOM 0 HD2 TYR A 80 22.826 -3.917 13.558 1.00 11.93 H new ATOM 0 HE1 TYR A 80 18.374 -1.923 12.713 1.00 12.14 H new ATOM 0 HE2 TYR A 80 22.562 -1.423 13.206 1.00 12.79 H new ATOM 0 HH TYR A 80 21.199 0.193 12.820 1.00 14.00 H new TER 1179 TYR A 80 HETATM 1180 FE1 SF4 A 81 -6.339 0.760 -1.737 1.00 0.56 FE HETATM 1181 FE2 SF4 A 81 -7.660 2.067 0.157 1.00 0.66 FE HETATM 1182 FE3 SF4 A 81 -4.961 1.173 0.525 1.00 0.77 FE HETATM 1183 FE4 SF4 A 81 -6.914 -0.609 0.732 1.00 0.81 FE HETATM 1184 S1 SF4 A 81 -6.850 1.204 2.013 1.00 0.97 S HETATM 1185 S2 SF4 A 81 -5.045 -0.808 -0.476 1.00 1.05 S HETATM 1186 S3 SF4 A 81 -8.365 0.207 -1.013 1.00 0.63 S HETATM 1187 S4 SF4 A 81 -5.900 2.788 -0.990 1.00 0.66 S HETATM 1188 FE1 SF4 A 82 7.341 3.541 6.226 1.00 0.74 FE HETATM 1189 FE2 SF4 A 82 6.448 5.301 7.991 1.00 0.79 FE HETATM 1190 FE3 SF4 A 82 4.588 3.409 6.943 1.00 0.74 FE HETATM 1191 FE4 SF4 A 82 5.504 5.564 5.320 1.00 0.85 FE HETATM 1192 S1 SF4 A 82 4.252 5.767 7.143 1.00 0.89 S HETATM 1193 S2 SF4 A 82 5.487 3.323 4.915 1.00 0.96 S HETATM 1194 S3 SF4 A 82 7.718 5.729 6.224 1.00 0.86 S HETATM 1195 S4 SF4 A 82 6.499 3.112 8.368 1.00 0.68 S