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= -4.33! C(o=-4.4!,f=-7.7!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc= -0.0515 USER MOD Set 2.1: A 5 LYS NZ :NH3+ -150:sc= 0.0286 (180deg=0) USER MOD Set 2.2: A 67 TYR OH : rot 180:sc= 0.0277 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 HIS : no HD1:sc= -0.0557 X(o=-0.056,f=0) USER MOD Single : A 3 SER OG : rot 40:sc= 0.853 USER MOD Single : A 7 TYR OH : rot 100:sc= -1.09 USER MOD Single : A 9 THR OG1 : rot 45:sc= -1.03 USER MOD Single : A 14 THR OG1 : rot 71:sc= 1.12 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot 177:sc= 0.153 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.111 K(o=-0.11,f=-2.2!) USER MOD Single : A 40 SER OG : rot -174:sc= 0.894 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -134:sc= -1.74! USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.0113 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 45:sc= -0.398 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 76 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.078 -6.036 4.674 1.00 15.96 N ATOM 2 CA SER A 1 9.958 -4.604 4.888 1.00 15.28 C ATOM 3 C SER A 1 8.609 -4.284 5.535 1.00 12.70 C ATOM 4 O SER A 1 7.725 -3.719 4.892 1.00 12.13 O ATOM 5 CB SER A 1 10.111 -3.836 3.573 1.00 16.34 C ATOM 6 OG SER A 1 11.212 -2.930 3.609 1.00 17.79 O ATOM 0 H1 SER A 1 10.997 -6.245 4.234 1.00 15.96 H new ATOM 0 H2 SER A 1 10.010 -6.530 5.587 1.00 15.96 H new ATOM 0 H3 SER A 1 9.313 -6.359 4.048 1.00 15.96 H new ATOM 0 HA SER A 1 10.759 -4.289 5.557 1.00 15.28 H new ATOM 0 HB2 SER A 1 10.249 -4.542 2.754 1.00 16.34 H new ATOM 0 HB3 SER A 1 9.194 -3.284 3.366 1.00 16.34 H new ATOM 0 HG SER A 1 11.277 -2.460 2.751 1.00 17.79 H new ATOM 12 N HIS A 2 8.493 -4.656 6.802 1.00 11.51 N ATOM 13 CA HIS A 2 7.267 -4.415 7.544 1.00 9.13 C ATOM 14 C HIS A 2 6.077 -4.981 6.766 1.00 7.17 C ATOM 15 O HIS A 2 6.233 -5.445 5.637 1.00 7.91 O ATOM 16 CB HIS A 2 7.111 -2.929 7.868 1.00 9.68 C ATOM 17 CG HIS A 2 8.257 -2.350 8.662 1.00 11.62 C ATOM 18 ND1 HIS A 2 8.506 -0.990 8.737 1.00 12.94 N ATOM 19 CD2 HIS A 2 9.216 -2.959 9.416 1.00 12.75 C ATOM 20 CE1 HIS A 2 9.570 -0.802 9.503 1.00 14.61 C ATOM 21 NE2 HIS A 2 10.009 -2.024 9.924 1.00 14.48 N ATOM 0 H HIS A 2 9.228 -5.123 7.333 1.00 11.51 H new ATOM 0 HA HIS A 2 7.310 -4.933 8.502 1.00 9.13 H new ATOM 0 HB2 HIS A 2 7.011 -2.373 6.936 1.00 9.68 H new ATOM 0 HB3 HIS A 2 6.186 -2.785 8.426 1.00 9.68 H new ATOM 0 HD2 HIS A 2 9.314 -4.023 9.573 1.00 12.75 H new ATOM 0 HE1 HIS A 2 10.013 0.151 9.751 1.00 14.61 H new ATOM 0 HE2 HIS A 2 10.813 -2.191 10.529 1.00 14.48 H new ATOM 29 N SER A 3 4.916 -4.925 7.400 1.00 4.81 N ATOM 30 CA SER A 3 3.700 -5.427 6.782 1.00 2.83 C ATOM 31 C SER A 3 3.424 -4.669 5.482 1.00 2.87 C ATOM 32 O SER A 3 4.349 -4.193 4.829 1.00 4.82 O ATOM 33 CB SER A 3 2.508 -5.302 7.734 1.00 2.65 C ATOM 34 OG SER A 3 1.563 -6.352 7.544 1.00 2.61 O ATOM 0 H SER A 3 4.791 -4.540 8.336 1.00 4.81 H new ATOM 0 HA SER A 3 3.840 -6.484 6.556 1.00 2.83 H new ATOM 0 HB2 SER A 3 2.863 -5.316 8.764 1.00 2.65 H new ATOM 0 HB3 SER A 3 2.018 -4.341 7.578 1.00 2.65 H new ATOM 0 HG SER A 3 2.038 -7.194 7.383 1.00 2.61 H new ATOM 40 N VAL A 4 2.145 -4.580 5.147 1.00 1.20 N ATOM 41 CA VAL A 4 1.735 -3.889 3.937 1.00 1.16 C ATOM 42 C VAL A 4 2.712 -4.224 2.808 1.00 1.15 C ATOM 43 O VAL A 4 3.291 -3.327 2.197 1.00 1.70 O ATOM 44 CB VAL A 4 1.623 -2.387 4.205 1.00 1.33 C ATOM 45 CG1 VAL A 4 2.944 -1.824 4.735 1.00 1.84 C ATOM 46 CG2 VAL A 4 1.172 -1.638 2.949 1.00 2.48 C ATOM 0 H VAL A 4 1.379 -4.975 5.693 1.00 1.20 H new ATOM 0 HA VAL A 4 0.747 -4.224 3.622 1.00 1.16 H new ATOM 0 HB VAL A 4 0.864 -2.240 4.973 1.00 1.33 H new ATOM 0 HG11 VAL A 4 2.837 -0.755 4.917 1.00 1.84 H new ATOM 0 HG12 VAL A 4 3.206 -2.326 5.666 1.00 1.84 H new ATOM 0 HG13 VAL A 4 3.731 -1.990 4.000 1.00 1.84 H new ATOM 0 HG21 VAL A 4 1.100 -0.572 3.167 1.00 2.48 H new ATOM 0 HG22 VAL A 4 1.897 -1.797 2.151 1.00 2.48 H new ATOM 0 HG23 VAL A 4 0.197 -2.010 2.634 1.00 2.48 H new ATOM 56 N LYS A 5 2.864 -5.517 2.564 1.00 1.07 N ATOM 57 CA LYS A 5 3.761 -5.981 1.519 1.00 1.08 C ATOM 58 C LYS A 5 3.181 -5.608 0.154 1.00 1.13 C ATOM 59 O LYS A 5 2.131 -4.972 0.073 1.00 1.26 O ATOM 60 CB LYS A 5 4.043 -7.476 1.680 1.00 1.23 C ATOM 61 CG LYS A 5 5.294 -7.710 2.528 1.00 1.52 C ATOM 62 CD LYS A 5 6.051 -8.953 2.059 1.00 2.09 C ATOM 63 CE LYS A 5 6.661 -9.704 3.244 1.00 3.14 C ATOM 64 NZ LYS A 5 7.574 -10.768 2.769 1.00 3.88 N ATOM 0 H LYS A 5 2.381 -6.258 3.072 1.00 1.07 H new ATOM 0 HA LYS A 5 4.729 -5.487 1.600 1.00 1.08 H new ATOM 0 HB2 LYS A 5 3.187 -7.963 2.147 1.00 1.23 H new ATOM 0 HB3 LYS A 5 4.174 -7.933 0.699 1.00 1.23 H new ATOM 0 HG2 LYS A 5 5.946 -6.839 2.468 1.00 1.52 H new ATOM 0 HG3 LYS A 5 5.012 -7.825 3.574 1.00 1.52 H new ATOM 0 HD2 LYS A 5 5.374 -9.612 1.516 1.00 2.09 H new ATOM 0 HD3 LYS A 5 6.839 -8.663 1.364 1.00 2.09 H new ATOM 0 HE2 LYS A 5 7.205 -9.008 3.882 1.00 3.14 H new ATOM 0 HE3 LYS A 5 5.869 -10.141 3.852 1.00 3.14 H new ATOM 0 HZ1 LYS A 5 7.580 -11.551 3.453 1.00 3.88 H new ATOM 0 HZ2 LYS A 5 7.249 -11.118 1.845 1.00 3.88 H new ATOM 0 HZ3 LYS A 5 8.536 -10.384 2.675 1.00 3.88 H new ATOM 78 N ILE A 6 3.890 -6.019 -0.888 1.00 1.26 N ATOM 79 CA ILE A 6 3.460 -5.737 -2.246 1.00 1.38 C ATOM 80 C ILE A 6 2.238 -6.596 -2.579 1.00 1.09 C ATOM 81 O ILE A 6 2.369 -7.790 -2.846 1.00 1.42 O ATOM 82 CB ILE A 6 4.621 -5.915 -3.225 1.00 1.83 C ATOM 83 CG1 ILE A 6 5.638 -4.779 -3.083 1.00 2.12 C ATOM 84 CG2 ILE A 6 4.112 -6.053 -4.662 1.00 2.54 C ATOM 85 CD1 ILE A 6 6.803 -5.196 -2.185 1.00 2.24 C ATOM 0 H ILE A 6 4.761 -6.546 -0.818 1.00 1.26 H new ATOM 0 HA ILE A 6 3.153 -4.695 -2.338 1.00 1.38 H new ATOM 0 HB ILE A 6 5.137 -6.842 -2.977 1.00 1.83 H new ATOM 0 HG12 ILE A 6 6.015 -4.498 -4.067 1.00 2.12 H new ATOM 0 HG13 ILE A 6 5.149 -3.899 -2.666 1.00 2.12 H new ATOM 0 HG21 ILE A 6 4.958 -6.178 -5.337 1.00 2.54 H new ATOM 0 HG22 ILE A 6 3.458 -6.922 -4.735 1.00 2.54 H new ATOM 0 HG23 ILE A 6 3.557 -5.157 -4.939 1.00 2.54 H new ATOM 0 HD11 ILE A 6 7.511 -4.371 -2.101 1.00 2.24 H new ATOM 0 HD12 ILE A 6 6.426 -5.453 -1.195 1.00 2.24 H new ATOM 0 HD13 ILE A 6 7.304 -6.062 -2.618 1.00 2.24 H new ATOM 97 N TYR A 7 1.078 -5.956 -2.550 1.00 0.88 N ATOM 98 CA TYR A 7 -0.166 -6.647 -2.845 1.00 0.66 C ATOM 99 C TYR A 7 -1.086 -5.777 -3.703 1.00 0.61 C ATOM 100 O TYR A 7 -1.032 -4.550 -3.630 1.00 0.66 O ATOM 101 CB TYR A 7 -0.837 -6.900 -1.494 1.00 0.66 C ATOM 102 CG TYR A 7 -0.112 -7.926 -0.621 1.00 0.82 C ATOM 103 CD1 TYR A 7 0.187 -9.175 -1.129 1.00 1.67 C ATOM 104 CD2 TYR A 7 0.242 -7.604 0.673 1.00 2.17 C ATOM 105 CE1 TYR A 7 0.869 -10.141 -0.307 1.00 1.73 C ATOM 106 CE2 TYR A 7 0.924 -8.571 1.494 1.00 2.41 C ATOM 107 CZ TYR A 7 1.204 -9.791 0.964 1.00 1.37 C ATOM 108 OH TYR A 7 1.848 -10.703 1.740 1.00 1.69 O ATOM 0 H TYR A 7 0.973 -4.966 -2.327 1.00 0.88 H new ATOM 0 HA TYR A 7 0.027 -7.568 -3.395 1.00 0.66 H new ATOM 0 HB2 TYR A 7 -0.903 -5.957 -0.950 1.00 0.66 H new ATOM 0 HB3 TYR A 7 -1.858 -7.241 -1.665 1.00 0.66 H new ATOM 0 HD1 TYR A 7 -0.090 -9.427 -2.142 1.00 1.67 H new ATOM 0 HD2 TYR A 7 0.008 -6.627 1.070 1.00 2.17 H new ATOM 0 HE1 TYR A 7 1.109 -11.121 -0.691 1.00 1.73 H new ATOM 0 HE2 TYR A 7 1.207 -8.332 2.509 1.00 2.41 H new ATOM 0 HH TYR A 7 2.808 -10.505 1.750 1.00 1.69 H new ATOM 118 N ASP A 8 -1.909 -6.446 -4.498 1.00 0.57 N ATOM 119 CA ASP A 8 -2.839 -5.749 -5.370 1.00 0.57 C ATOM 120 C ASP A 8 -4.176 -5.575 -4.646 1.00 0.66 C ATOM 121 O ASP A 8 -5.235 -5.663 -5.263 1.00 0.80 O ATOM 122 CB ASP A 8 -3.096 -6.546 -6.650 1.00 0.61 C ATOM 123 CG ASP A 8 -3.454 -8.017 -6.436 1.00 0.84 C ATOM 124 OD1 ASP A 8 -2.513 -8.803 -6.194 1.00 1.90 O ATOM 125 OD2 ASP A 8 -4.664 -8.324 -6.519 1.00 1.84 O ATOM 0 H ASP A 8 -1.951 -7.463 -4.556 1.00 0.57 H new ATOM 0 HA ASP A 8 -2.402 -4.784 -5.627 1.00 0.57 H new ATOM 0 HB2 ASP A 8 -3.905 -6.067 -7.201 1.00 0.61 H new ATOM 0 HB3 ASP A 8 -2.207 -6.492 -7.278 1.00 0.61 H new ATOM 130 N THR A 9 -4.082 -5.330 -3.347 1.00 0.68 N ATOM 131 CA THR A 9 -5.270 -5.143 -2.533 1.00 0.80 C ATOM 132 C THR A 9 -5.673 -3.667 -2.509 1.00 0.69 C ATOM 133 O THR A 9 -5.192 -2.901 -1.675 1.00 0.70 O ATOM 134 CB THR A 9 -4.987 -5.716 -1.143 1.00 0.96 C ATOM 135 OG1 THR A 9 -6.034 -5.193 -0.331 1.00 0.98 O ATOM 136 CG2 THR A 9 -3.711 -5.145 -0.522 1.00 1.00 C ATOM 0 H THR A 9 -3.201 -5.257 -2.839 1.00 0.68 H new ATOM 0 HA THR A 9 -6.124 -5.675 -2.953 1.00 0.80 H new ATOM 0 HB THR A 9 -4.903 -6.801 -1.209 1.00 0.96 H new ATOM 0 HG1 THR A 9 -6.888 -5.280 -0.803 1.00 0.98 H new ATOM 0 HG21 THR A 9 -3.557 -5.585 0.463 1.00 1.00 H new ATOM 0 HG22 THR A 9 -2.859 -5.379 -1.161 1.00 1.00 H new ATOM 0 HG23 THR A 9 -3.806 -4.063 -0.426 1.00 1.00 H new ATOM 144 N CYS A 10 -6.551 -3.311 -3.435 1.00 0.66 N ATOM 145 CA CYS A 10 -7.024 -1.941 -3.532 1.00 0.57 C ATOM 146 C CYS A 10 -8.396 -1.952 -4.211 1.00 0.65 C ATOM 147 O CYS A 10 -8.581 -2.615 -5.230 1.00 0.85 O ATOM 148 CB CYS A 10 -6.027 -1.049 -4.275 1.00 0.45 C ATOM 149 SG CYS A 10 -6.137 0.732 -3.866 1.00 0.38 S ATOM 0 H CYS A 10 -6.948 -3.949 -4.125 1.00 0.66 H new ATOM 0 HA CYS A 10 -7.118 -1.515 -2.533 1.00 0.57 H new ATOM 0 HB2 CYS A 10 -5.017 -1.396 -4.056 1.00 0.45 H new ATOM 0 HB3 CYS A 10 -6.180 -1.171 -5.347 1.00 0.45 H new ATOM 154 N ILE A 11 -9.320 -1.211 -3.618 1.00 0.64 N ATOM 155 CA ILE A 11 -10.668 -1.127 -4.153 1.00 0.73 C ATOM 156 C ILE A 11 -10.889 0.263 -4.751 1.00 0.71 C ATOM 157 O ILE A 11 -11.846 0.478 -5.494 1.00 0.89 O ATOM 158 CB ILE A 11 -11.693 -1.507 -3.083 1.00 0.82 C ATOM 159 CG1 ILE A 11 -12.072 -0.294 -2.231 1.00 1.07 C ATOM 160 CG2 ILE A 11 -11.189 -2.672 -2.229 1.00 0.74 C ATOM 161 CD1 ILE A 11 -10.971 0.029 -1.217 1.00 1.45 C ATOM 0 H ILE A 11 -9.162 -0.663 -2.772 1.00 0.64 H new ATOM 0 HA ILE A 11 -10.803 -1.846 -4.961 1.00 0.73 H new ATOM 0 HB ILE A 11 -12.600 -1.845 -3.584 1.00 0.82 H new ATOM 0 HG12 ILE A 11 -12.243 0.569 -2.875 1.00 1.07 H new ATOM 0 HG13 ILE A 11 -13.008 -0.491 -1.707 1.00 1.07 H new ATOM 0 HG21 ILE A 11 -11.937 -2.922 -1.476 1.00 0.74 H new ATOM 0 HG22 ILE A 11 -11.011 -3.539 -2.865 1.00 0.74 H new ATOM 0 HG23 ILE A 11 -10.260 -2.386 -1.736 1.00 0.74 H new ATOM 0 HD11 ILE A 11 -11.265 0.895 -0.624 1.00 1.45 H new ATOM 0 HD12 ILE A 11 -10.820 -0.827 -0.559 1.00 1.45 H new ATOM 0 HD13 ILE A 11 -10.043 0.249 -1.745 1.00 1.45 H new ATOM 173 N GLY A 12 -9.989 1.172 -4.405 1.00 0.68 N ATOM 174 CA GLY A 12 -10.075 2.536 -4.899 1.00 0.75 C ATOM 175 C GLY A 12 -10.207 3.529 -3.744 1.00 0.78 C ATOM 176 O GLY A 12 -10.892 4.543 -3.867 1.00 1.03 O ATOM 0 H GLY A 12 -9.197 0.991 -3.789 1.00 0.68 H new ATOM 0 HA2 GLY A 12 -9.187 2.771 -5.486 1.00 0.75 H new ATOM 0 HA3 GLY A 12 -10.932 2.632 -5.566 1.00 0.75 H new ATOM 180 N CYS A 13 -9.538 3.204 -2.647 1.00 0.74 N ATOM 181 CA CYS A 13 -9.572 4.057 -1.470 1.00 0.81 C ATOM 182 C CYS A 13 -8.186 4.680 -1.289 1.00 0.96 C ATOM 183 O CYS A 13 -7.230 4.278 -1.948 1.00 1.27 O ATOM 184 CB CYS A 13 -10.019 3.286 -0.226 1.00 0.77 C ATOM 185 SG CYS A 13 -8.802 3.263 1.140 1.00 0.65 S ATOM 0 H CYS A 13 -8.970 2.363 -2.548 1.00 0.74 H new ATOM 0 HA CYS A 13 -10.309 4.848 -1.611 1.00 0.81 H new ATOM 0 HB2 CYS A 13 -10.948 3.723 0.141 1.00 0.77 H new ATOM 0 HB3 CYS A 13 -10.242 2.258 -0.513 1.00 0.77 H new ATOM 190 N THR A 14 -8.123 5.652 -0.390 1.00 0.99 N ATOM 191 CA THR A 14 -6.871 6.334 -0.112 1.00 1.18 C ATOM 192 C THR A 14 -6.663 6.475 1.396 1.00 0.92 C ATOM 193 O THR A 14 -6.886 7.545 1.960 1.00 1.42 O ATOM 194 CB THR A 14 -6.889 7.674 -0.851 1.00 1.73 C ATOM 195 OG1 THR A 14 -7.770 8.485 -0.077 1.00 1.92 O ATOM 196 CG2 THR A 14 -7.572 7.581 -2.217 1.00 2.81 C ATOM 0 H THR A 14 -8.919 5.983 0.155 1.00 0.99 H new ATOM 0 HA THR A 14 -6.019 5.758 -0.473 1.00 1.18 H new ATOM 0 HB THR A 14 -5.867 8.031 -0.980 1.00 1.73 H new ATOM 0 HG1 THR A 14 -7.342 8.713 0.775 1.00 1.92 H new ATOM 0 HG21 THR A 14 -7.557 8.559 -2.698 1.00 2.81 H new ATOM 0 HG22 THR A 14 -7.042 6.861 -2.841 1.00 2.81 H new ATOM 0 HG23 THR A 14 -8.604 7.256 -2.086 1.00 2.81 H new ATOM 204 N GLN A 15 -6.238 5.379 2.008 1.00 0.71 N ATOM 205 CA GLN A 15 -5.997 5.367 3.441 1.00 0.66 C ATOM 206 C GLN A 15 -4.542 4.994 3.731 1.00 1.03 C ATOM 207 O GLN A 15 -3.865 5.676 4.499 1.00 2.82 O ATOM 208 CB GLN A 15 -6.959 4.411 4.150 1.00 0.64 C ATOM 209 CG GLN A 15 -6.695 2.961 3.739 1.00 0.61 C ATOM 210 CD GLN A 15 -7.772 2.028 4.295 1.00 0.76 C ATOM 211 OE1 GLN A 15 -8.848 2.447 4.692 1.00 0.89 O ATOM 212 NE2 GLN A 15 -7.426 0.744 4.300 1.00 0.85 N ATOM 0 H GLN A 15 -6.054 4.493 1.537 1.00 0.71 H new ATOM 0 HA GLN A 15 -6.179 6.369 3.829 1.00 0.66 H new ATOM 0 HB2 GLN A 15 -6.848 4.512 5.230 1.00 0.64 H new ATOM 0 HB3 GLN A 15 -7.987 4.679 3.909 1.00 0.64 H new ATOM 0 HG2 GLN A 15 -6.670 2.886 2.652 1.00 0.61 H new ATOM 0 HG3 GLN A 15 -5.716 2.649 4.102 1.00 0.61 H new ATOM 0 HE21 GLN A 15 -6.509 0.461 3.953 1.00 0.85 H new ATOM 0 HE22 GLN A 15 -8.077 0.042 4.651 1.00 0.85 H new ATOM 221 N CYS A 16 -4.103 3.915 3.101 1.00 0.97 N ATOM 222 CA CYS A 16 -2.740 3.444 3.282 1.00 0.71 C ATOM 223 C CYS A 16 -1.831 4.227 2.332 1.00 0.70 C ATOM 224 O CYS A 16 -0.686 3.841 2.105 1.00 1.11 O ATOM 225 CB CYS A 16 -2.629 1.934 3.062 1.00 0.71 C ATOM 226 SG CYS A 16 -2.423 1.425 1.317 1.00 0.84 S ATOM 0 H CYS A 16 -4.667 3.353 2.464 1.00 0.97 H new ATOM 0 HA CYS A 16 -2.426 3.619 4.311 1.00 0.71 H new ATOM 0 HB2 CYS A 16 -1.783 1.559 3.637 1.00 0.71 H new ATOM 0 HB3 CYS A 16 -3.523 1.456 3.462 1.00 0.71 H new ATOM 231 N VAL A 17 -2.377 5.312 1.804 1.00 0.61 N ATOM 232 CA VAL A 17 -1.630 6.153 0.883 1.00 0.66 C ATOM 233 C VAL A 17 -1.529 7.567 1.458 1.00 0.74 C ATOM 234 O VAL A 17 -1.187 8.508 0.744 1.00 0.87 O ATOM 235 CB VAL A 17 -2.276 6.116 -0.503 1.00 0.69 C ATOM 236 CG1 VAL A 17 -1.284 6.550 -1.583 1.00 0.85 C ATOM 237 CG2 VAL A 17 -2.845 4.728 -0.806 1.00 0.98 C ATOM 0 H VAL A 17 -3.327 5.629 1.996 1.00 0.61 H new ATOM 0 HA VAL A 17 -0.614 5.777 0.762 1.00 0.66 H new ATOM 0 HB VAL A 17 -3.104 6.825 -0.505 1.00 0.69 H new ATOM 0 HG11 VAL A 17 -1.769 6.514 -2.558 1.00 0.85 H new ATOM 0 HG12 VAL A 17 -0.949 7.567 -1.381 1.00 0.85 H new ATOM 0 HG13 VAL A 17 -0.426 5.878 -1.580 1.00 0.85 H new ATOM 0 HG21 VAL A 17 -3.298 4.729 -1.797 1.00 0.98 H new ATOM 0 HG22 VAL A 17 -2.042 3.991 -0.775 1.00 0.98 H new ATOM 0 HG23 VAL A 17 -3.600 4.474 -0.062 1.00 0.98 H new ATOM 247 N ARG A 18 -1.832 7.672 2.744 1.00 0.77 N ATOM 248 CA ARG A 18 -1.780 8.955 3.423 1.00 0.87 C ATOM 249 C ARG A 18 -0.733 8.923 4.539 1.00 0.79 C ATOM 250 O ARG A 18 0.108 9.816 4.631 1.00 0.73 O ATOM 251 CB ARG A 18 -3.141 9.318 4.021 1.00 1.20 C ATOM 252 CG ARG A 18 -3.836 10.396 3.187 1.00 1.38 C ATOM 253 CD ARG A 18 -4.463 9.795 1.927 1.00 1.63 C ATOM 254 NE ARG A 18 -3.953 10.495 0.726 1.00 1.67 N ATOM 255 CZ ARG A 18 -4.389 11.692 0.313 1.00 2.20 C ATOM 256 NH1 ARG A 18 -5.345 12.331 1.001 1.00 3.39 N ATOM 257 NH2 ARG A 18 -3.870 12.251 -0.788 1.00 2.18 N ATOM 0 H ARG A 18 -2.114 6.889 3.333 1.00 0.77 H new ATOM 0 HA ARG A 18 -1.507 9.709 2.685 1.00 0.87 H new ATOM 0 HB2 ARG A 18 -3.770 8.429 4.070 1.00 1.20 H new ATOM 0 HB3 ARG A 18 -3.010 9.672 5.044 1.00 1.20 H new ATOM 0 HG2 ARG A 18 -4.607 10.883 3.785 1.00 1.38 H new ATOM 0 HG3 ARG A 18 -3.116 11.165 2.908 1.00 1.38 H new ATOM 0 HD2 ARG A 18 -4.229 8.732 1.866 1.00 1.63 H new ATOM 0 HD3 ARG A 18 -5.549 9.880 1.975 1.00 1.63 H new ATOM 0 HE ARG A 18 -3.224 10.037 0.179 1.00 1.67 H new ATOM 0 HH11 ARG A 18 -5.741 11.906 1.839 1.00 3.39 H new ATOM 0 HH12 ARG A 18 -5.677 13.243 0.686 1.00 3.39 H new ATOM 0 HH21 ARG A 18 -3.142 11.765 -1.312 1.00 2.18 H new ATOM 0 HH22 ARG A 18 -4.202 13.163 -1.102 1.00 2.18 H new ATOM 271 N ALA A 19 -0.819 7.886 5.358 1.00 0.93 N ATOM 272 CA ALA A 19 0.111 7.726 6.464 1.00 1.09 C ATOM 273 C ALA A 19 1.455 7.234 5.926 1.00 1.10 C ATOM 274 O ALA A 19 1.743 6.038 5.962 1.00 2.08 O ATOM 275 CB ALA A 19 -0.488 6.772 7.499 1.00 1.20 C ATOM 0 H ALA A 19 -1.518 7.148 5.279 1.00 0.93 H new ATOM 0 HA ALA A 19 0.285 8.680 6.962 1.00 1.09 H new ATOM 0 HB1 ALA A 19 0.209 6.651 8.329 1.00 1.20 H new ATOM 0 HB2 ALA A 19 -1.427 7.181 7.870 1.00 1.20 H new ATOM 0 HB3 ALA A 19 -0.673 5.802 7.036 1.00 1.20 H new ATOM 281 N CYS A 20 2.244 8.180 5.439 1.00 1.01 N ATOM 282 CA CYS A 20 3.553 7.858 4.895 1.00 0.91 C ATOM 283 C CYS A 20 4.275 9.168 4.572 1.00 1.04 C ATOM 284 O CYS A 20 4.299 9.599 3.421 1.00 1.29 O ATOM 285 CB CYS A 20 3.447 6.947 3.669 1.00 0.70 C ATOM 286 SG CYS A 20 5.008 6.120 3.190 1.00 0.77 S ATOM 0 H CYS A 20 2.002 9.170 5.410 1.00 1.01 H new ATOM 0 HA CYS A 20 4.129 7.300 5.633 1.00 0.91 H new ATOM 0 HB2 CYS A 20 2.693 6.184 3.865 1.00 0.70 H new ATOM 0 HB3 CYS A 20 3.091 7.537 2.825 1.00 0.70 H new ATOM 291 N PRO A 21 4.860 9.778 5.636 1.00 0.96 N ATOM 292 CA PRO A 21 5.581 11.030 5.477 1.00 1.11 C ATOM 293 C PRO A 21 6.942 10.799 4.818 1.00 1.12 C ATOM 294 O PRO A 21 7.787 11.692 4.800 1.00 1.83 O ATOM 295 CB PRO A 21 5.691 11.601 6.882 1.00 1.18 C ATOM 296 CG PRO A 21 5.442 10.437 7.827 1.00 1.09 C ATOM 297 CD PRO A 21 4.852 9.296 7.014 1.00 0.90 C ATOM 0 HA PRO A 21 5.069 11.729 4.816 1.00 1.11 H new ATOM 0 HB2 PRO A 21 6.676 12.037 7.050 1.00 1.18 H new ATOM 0 HB3 PRO A 21 4.960 12.395 7.039 1.00 1.18 H new ATOM 0 HG2 PRO A 21 6.372 10.126 8.303 1.00 1.09 H new ATOM 0 HG3 PRO A 21 4.759 10.731 8.624 1.00 1.09 H new ATOM 0 HD2 PRO A 21 5.445 8.387 7.119 1.00 0.90 H new ATOM 0 HD3 PRO A 21 3.841 9.057 7.344 1.00 0.90 H new ATOM 305 N LEU A 22 7.111 9.595 4.290 1.00 1.08 N ATOM 306 CA LEU A 22 8.355 9.236 3.630 1.00 1.07 C ATOM 307 C LEU A 22 8.081 8.958 2.150 1.00 1.19 C ATOM 308 O LEU A 22 7.950 9.887 1.355 1.00 1.58 O ATOM 309 CB LEU A 22 9.031 8.073 4.358 1.00 0.94 C ATOM 310 CG LEU A 22 9.702 8.414 5.691 1.00 0.85 C ATOM 311 CD1 LEU A 22 9.903 7.159 6.541 1.00 1.42 C ATOM 312 CD2 LEU A 22 11.013 9.172 5.466 1.00 1.79 C ATOM 0 H LEU A 22 6.408 8.856 4.306 1.00 1.08 H new ATOM 0 HA LEU A 22 9.062 10.064 3.674 1.00 1.07 H new ATOM 0 HB2 LEU A 22 8.284 7.300 4.537 1.00 0.94 H new ATOM 0 HB3 LEU A 22 9.782 7.643 3.695 1.00 0.94 H new ATOM 0 HG LEU A 22 9.039 9.076 6.248 1.00 0.85 H new ATOM 0 HD11 LEU A 22 10.381 7.430 7.482 1.00 1.42 H new ATOM 0 HD12 LEU A 22 8.936 6.699 6.745 1.00 1.42 H new ATOM 0 HD13 LEU A 22 10.535 6.452 6.003 1.00 1.42 H new ATOM 0 HD21 LEU A 22 11.470 9.402 6.428 1.00 1.79 H new ATOM 0 HD22 LEU A 22 11.694 8.555 4.880 1.00 1.79 H new ATOM 0 HD23 LEU A 22 10.810 10.099 4.930 1.00 1.79 H new ATOM 324 N ASP A 23 8.002 7.676 1.826 1.00 1.82 N ATOM 325 CA ASP A 23 7.746 7.265 0.456 1.00 2.14 C ATOM 326 C ASP A 23 7.752 5.737 0.378 1.00 1.97 C ATOM 327 O ASP A 23 8.774 5.132 0.058 1.00 2.63 O ATOM 328 CB ASP A 23 8.828 7.791 -0.488 1.00 2.93 C ATOM 329 CG ASP A 23 8.512 7.647 -1.978 1.00 4.19 C ATOM 330 OD1 ASP A 23 8.392 6.485 -2.423 1.00 5.53 O ATOM 331 OD2 ASP A 23 8.397 8.702 -2.639 1.00 4.27 O ATOM 0 H ASP A 23 8.111 6.908 2.489 1.00 1.82 H new ATOM 0 HA ASP A 23 6.779 7.670 0.157 1.00 2.14 H new ATOM 0 HB2 ASP A 23 8.999 8.845 -0.269 1.00 2.93 H new ATOM 0 HB3 ASP A 23 9.760 7.266 -0.277 1.00 2.93 H new ATOM 336 N VAL A 24 6.599 5.157 0.674 1.00 1.36 N ATOM 337 CA VAL A 24 6.459 3.710 0.641 1.00 1.48 C ATOM 338 C VAL A 24 5.198 3.343 -0.145 1.00 1.37 C ATOM 339 O VAL A 24 5.285 2.784 -1.238 1.00 2.07 O ATOM 340 CB VAL A 24 6.458 3.152 2.065 1.00 1.40 C ATOM 341 CG1 VAL A 24 6.050 1.678 2.076 1.00 2.12 C ATOM 342 CG2 VAL A 24 7.823 3.348 2.731 1.00 1.66 C ATOM 0 H VAL A 24 5.753 5.662 0.938 1.00 1.36 H new ATOM 0 HA VAL A 24 7.307 3.255 0.129 1.00 1.48 H new ATOM 0 HB VAL A 24 5.720 3.708 2.643 1.00 1.40 H new ATOM 0 HG11 VAL A 24 6.057 1.306 3.101 1.00 2.12 H new ATOM 0 HG12 VAL A 24 5.048 1.575 1.660 1.00 2.12 H new ATOM 0 HG13 VAL A 24 6.753 1.101 1.475 1.00 2.12 H new ATOM 0 HG21 VAL A 24 7.796 2.943 3.743 1.00 1.66 H new ATOM 0 HG22 VAL A 24 8.588 2.829 2.153 1.00 1.66 H new ATOM 0 HG23 VAL A 24 8.058 4.411 2.772 1.00 1.66 H new ATOM 352 N LEU A 25 4.056 3.672 0.441 1.00 0.97 N ATOM 353 CA LEU A 25 2.781 3.383 -0.191 1.00 0.90 C ATOM 354 C LEU A 25 2.624 4.258 -1.436 1.00 0.79 C ATOM 355 O LEU A 25 1.905 5.255 -1.412 1.00 0.94 O ATOM 356 CB LEU A 25 1.638 3.535 0.815 1.00 0.89 C ATOM 357 CG LEU A 25 1.814 2.801 2.146 1.00 0.88 C ATOM 358 CD1 LEU A 25 1.736 3.774 3.324 1.00 1.11 C ATOM 359 CD2 LEU A 25 0.804 1.658 2.280 1.00 1.00 C ATOM 0 H LEU A 25 3.988 4.136 1.347 1.00 0.97 H new ATOM 0 HA LEU A 25 2.747 2.345 -0.523 1.00 0.90 H new ATOM 0 HB2 LEU A 25 1.502 4.596 1.023 1.00 0.89 H new ATOM 0 HB3 LEU A 25 0.719 3.182 0.347 1.00 0.89 H new ATOM 0 HG LEU A 25 2.809 2.356 2.161 1.00 0.88 H new ATOM 0 HD11 LEU A 25 1.864 3.226 4.258 1.00 1.11 H new ATOM 0 HD12 LEU A 25 2.524 4.522 3.231 1.00 1.11 H new ATOM 0 HD13 LEU A 25 0.765 4.268 3.324 1.00 1.11 H new ATOM 0 HD21 LEU A 25 0.951 1.153 3.235 1.00 1.00 H new ATOM 0 HD22 LEU A 25 -0.208 2.060 2.234 1.00 1.00 H new ATOM 0 HD23 LEU A 25 0.950 0.947 1.467 1.00 1.00 H new ATOM 371 N GLU A 26 3.308 3.852 -2.496 1.00 0.64 N ATOM 372 CA GLU A 26 3.253 4.585 -3.748 1.00 0.61 C ATOM 373 C GLU A 26 2.417 3.821 -4.776 1.00 0.50 C ATOM 374 O GLU A 26 1.783 2.819 -4.445 1.00 0.48 O ATOM 375 CB GLU A 26 4.659 4.863 -4.283 1.00 0.77 C ATOM 376 CG GLU A 26 5.488 5.648 -3.265 1.00 0.86 C ATOM 377 CD GLU A 26 5.717 7.086 -3.736 1.00 1.09 C ATOM 378 OE1 GLU A 26 4.717 7.834 -3.782 1.00 2.05 O ATOM 379 OE2 GLU A 26 6.887 7.404 -4.041 1.00 1.79 O ATOM 0 H GLU A 26 3.903 3.024 -2.513 1.00 0.64 H new ATOM 0 HA GLU A 26 2.774 5.546 -3.562 1.00 0.61 H new ATOM 0 HB2 GLU A 26 5.157 3.921 -4.514 1.00 0.77 H new ATOM 0 HB3 GLU A 26 4.593 5.425 -5.214 1.00 0.77 H new ATOM 0 HG2 GLU A 26 4.977 5.654 -2.302 1.00 0.86 H new ATOM 0 HG3 GLU A 26 6.448 5.154 -3.114 1.00 0.86 H new ATOM 386 N MET A 27 2.442 4.321 -6.003 1.00 0.54 N ATOM 387 CA MET A 27 1.694 3.697 -7.081 1.00 0.49 C ATOM 388 C MET A 27 2.540 2.641 -7.796 1.00 0.45 C ATOM 389 O MET A 27 3.707 2.880 -8.104 1.00 0.51 O ATOM 390 CB MET A 27 1.256 4.766 -8.084 1.00 0.60 C ATOM 391 CG MET A 27 2.467 5.439 -8.732 1.00 1.12 C ATOM 392 SD MET A 27 2.562 4.994 -10.458 1.00 1.79 S ATOM 393 CE MET A 27 2.317 6.597 -11.205 1.00 2.54 C ATOM 0 H MET A 27 2.969 5.151 -6.274 1.00 0.54 H new ATOM 0 HA MET A 27 0.819 3.206 -6.655 1.00 0.49 H new ATOM 0 HB2 MET A 27 0.632 4.313 -8.854 1.00 0.60 H new ATOM 0 HB3 MET A 27 0.646 5.515 -7.579 1.00 0.60 H new ATOM 0 HG2 MET A 27 2.389 6.522 -8.631 1.00 1.12 H new ATOM 0 HG3 MET A 27 3.380 5.136 -8.219 1.00 1.12 H new ATOM 0 HE1 MET A 27 2.347 6.501 -12.290 1.00 2.54 H new ATOM 0 HE2 MET A 27 1.348 6.995 -10.903 1.00 2.54 H new ATOM 0 HE3 MET A 27 3.106 7.275 -10.878 1.00 2.54 H new ATOM 403 N VAL A 28 1.919 1.498 -8.040 1.00 0.40 N ATOM 404 CA VAL A 28 2.600 0.404 -8.714 1.00 0.40 C ATOM 405 C VAL A 28 1.751 -0.070 -9.895 1.00 0.43 C ATOM 406 O VAL A 28 0.575 0.278 -9.998 1.00 0.43 O ATOM 407 CB VAL A 28 2.911 -0.712 -7.715 1.00 0.39 C ATOM 408 CG1 VAL A 28 3.274 -0.137 -6.344 1.00 0.43 C ATOM 409 CG2 VAL A 28 1.742 -1.693 -7.606 1.00 0.42 C ATOM 0 H VAL A 28 0.951 1.304 -7.783 1.00 0.40 H new ATOM 0 HA VAL A 28 3.556 0.739 -9.116 1.00 0.40 H new ATOM 0 HB VAL A 28 3.776 -1.262 -8.087 1.00 0.39 H new ATOM 0 HG11 VAL A 28 3.490 -0.952 -5.653 1.00 0.43 H new ATOM 0 HG12 VAL A 28 4.152 0.502 -6.438 1.00 0.43 H new ATOM 0 HG13 VAL A 28 2.438 0.450 -5.963 1.00 0.43 H new ATOM 0 HG21 VAL A 28 1.990 -2.476 -6.889 1.00 0.42 H new ATOM 0 HG22 VAL A 28 0.851 -1.162 -7.270 1.00 0.42 H new ATOM 0 HG23 VAL A 28 1.551 -2.141 -8.581 1.00 0.42 H new ATOM 419 N PRO A 29 2.396 -0.876 -10.779 1.00 0.50 N ATOM 420 CA PRO A 29 1.713 -1.402 -11.949 1.00 0.57 C ATOM 421 C PRO A 29 0.755 -2.531 -11.564 1.00 0.51 C ATOM 422 O PRO A 29 1.183 -3.563 -11.050 1.00 0.51 O ATOM 423 CB PRO A 29 2.823 -1.856 -12.882 1.00 0.70 C ATOM 424 CG PRO A 29 4.064 -1.998 -12.015 1.00 0.69 C ATOM 425 CD PRO A 29 3.787 -1.308 -10.689 1.00 0.56 C ATOM 0 HA PRO A 29 1.081 -0.659 -12.436 1.00 0.57 H new ATOM 0 HB2 PRO A 29 2.569 -2.803 -13.359 1.00 0.70 H new ATOM 0 HB3 PRO A 29 2.984 -1.130 -13.679 1.00 0.70 H new ATOM 0 HG2 PRO A 29 4.300 -3.050 -11.856 1.00 0.69 H new ATOM 0 HG3 PRO A 29 4.927 -1.548 -12.507 1.00 0.69 H new ATOM 0 HD2 PRO A 29 3.937 -1.988 -9.850 1.00 0.56 H new ATOM 0 HD3 PRO A 29 4.456 -0.461 -10.536 1.00 0.56 H new ATOM 433 N TRP A 30 -0.522 -2.297 -11.828 1.00 0.48 N ATOM 434 CA TRP A 30 -1.543 -3.282 -11.515 1.00 0.45 C ATOM 435 C TRP A 30 -2.356 -3.539 -12.786 1.00 0.53 C ATOM 436 O TRP A 30 -1.823 -4.036 -13.778 1.00 1.25 O ATOM 437 CB TRP A 30 -2.405 -2.823 -10.338 1.00 0.46 C ATOM 438 CG TRP A 30 -3.530 -3.794 -9.975 1.00 0.48 C ATOM 439 CD1 TRP A 30 -4.836 -3.526 -9.830 1.00 0.50 C ATOM 440 CD2 TRP A 30 -3.397 -5.207 -9.715 1.00 0.52 C ATOM 441 NE1 TRP A 30 -5.550 -4.659 -9.498 1.00 0.55 N ATOM 442 CE2 TRP A 30 -4.648 -5.714 -9.425 1.00 0.57 C ATOM 443 CE3 TRP A 30 -2.258 -6.030 -9.725 1.00 0.55 C ATOM 444 CZ2 TRP A 30 -4.878 -7.061 -9.124 1.00 0.65 C ATOM 445 CZ3 TRP A 30 -2.504 -7.375 -9.421 1.00 0.63 C ATOM 446 CH2 TRP A 30 -3.757 -7.901 -9.128 1.00 0.68 C ATOM 0 H TRP A 30 -0.873 -1.440 -12.255 1.00 0.48 H new ATOM 0 HA TRP A 30 -1.089 -4.220 -11.195 1.00 0.45 H new ATOM 0 HB2 TRP A 30 -1.766 -2.681 -9.466 1.00 0.46 H new ATOM 0 HB3 TRP A 30 -2.840 -1.852 -10.576 1.00 0.46 H new ATOM 0 HD1 TRP A 30 -5.274 -2.547 -9.957 1.00 0.50 H new ATOM 0 HE1 TRP A 30 -6.556 -4.713 -9.336 1.00 0.55 H new ATOM 0 HE3 TRP A 30 -1.270 -5.655 -9.949 1.00 0.55 H new ATOM 0 HZ2 TRP A 30 -5.867 -7.433 -8.901 1.00 0.65 H new ATOM 0 HZ3 TRP A 30 -1.661 -8.051 -9.414 1.00 0.63 H new ATOM 0 HH2 TRP A 30 -3.866 -8.952 -8.905 1.00 0.68 H new ATOM 457 N ASP A 31 -3.632 -3.190 -12.715 1.00 1.20 N ATOM 458 CA ASP A 31 -4.524 -3.378 -13.846 1.00 1.26 C ATOM 459 C ASP A 31 -5.971 -3.182 -13.389 1.00 1.60 C ATOM 460 O ASP A 31 -6.713 -2.402 -13.983 1.00 3.14 O ATOM 461 CB ASP A 31 -4.396 -4.790 -14.420 1.00 1.17 C ATOM 462 CG ASP A 31 -4.290 -4.862 -15.945 1.00 1.12 C ATOM 463 OD1 ASP A 31 -3.560 -4.015 -16.504 1.00 2.51 O ATOM 464 OD2 ASP A 31 -4.942 -5.762 -16.517 1.00 1.37 O ATOM 0 H ASP A 31 -4.070 -2.778 -11.891 1.00 1.20 H new ATOM 0 HA ASP A 31 -4.253 -2.652 -14.612 1.00 1.26 H new ATOM 0 HB2 ASP A 31 -3.515 -5.263 -13.987 1.00 1.17 H new ATOM 0 HB3 ASP A 31 -5.260 -5.374 -14.103 1.00 1.17 H new ATOM 469 N GLY A 32 -6.327 -3.903 -12.337 1.00 0.60 N ATOM 470 CA GLY A 32 -7.672 -3.819 -11.792 1.00 0.65 C ATOM 471 C GLY A 32 -8.045 -2.369 -11.475 1.00 0.63 C ATOM 472 O GLY A 32 -9.220 -2.051 -11.303 1.00 0.70 O ATOM 0 H GLY A 32 -5.708 -4.548 -11.847 1.00 0.60 H new ATOM 0 HA2 GLY A 32 -8.384 -4.234 -12.505 1.00 0.65 H new ATOM 0 HA3 GLY A 32 -7.740 -4.422 -10.887 1.00 0.65 H new ATOM 476 N CYS A 33 -7.022 -1.529 -11.408 1.00 0.64 N ATOM 477 CA CYS A 33 -7.227 -0.121 -11.116 1.00 0.69 C ATOM 478 C CYS A 33 -7.646 0.582 -12.408 1.00 0.72 C ATOM 479 O CYS A 33 -7.333 0.115 -13.502 1.00 0.79 O ATOM 480 CB CYS A 33 -5.983 0.516 -10.496 1.00 0.73 C ATOM 481 SG CYS A 33 -6.270 0.854 -8.720 1.00 1.00 S ATOM 0 H CYS A 33 -6.048 -1.797 -11.551 1.00 0.64 H new ATOM 0 HA CYS A 33 -8.017 -0.013 -10.373 1.00 0.69 H new ATOM 0 HB2 CYS A 33 -5.127 -0.148 -10.614 1.00 0.73 H new ATOM 0 HB3 CYS A 33 -5.741 1.443 -11.016 1.00 0.73 H new ATOM 0 HG CYS A 33 -5.184 1.332 -8.188 1.00 1.00 H new ATOM 487 N LYS A 34 -8.346 1.695 -12.240 1.00 0.71 N ATOM 488 CA LYS A 34 -8.810 2.467 -13.379 1.00 0.77 C ATOM 489 C LYS A 34 -7.608 2.886 -14.229 1.00 0.75 C ATOM 490 O LYS A 34 -7.734 3.078 -15.437 1.00 0.81 O ATOM 491 CB LYS A 34 -9.674 3.640 -12.916 1.00 0.81 C ATOM 492 CG LYS A 34 -10.951 3.746 -13.752 1.00 1.06 C ATOM 493 CD LYS A 34 -10.656 4.342 -15.130 1.00 2.19 C ATOM 494 CE LYS A 34 -11.603 5.503 -15.440 1.00 2.89 C ATOM 495 NZ LYS A 34 -10.907 6.543 -16.230 1.00 4.20 N ATOM 0 H LYS A 34 -8.603 2.080 -11.331 1.00 0.71 H new ATOM 0 HA LYS A 34 -9.454 1.859 -14.014 1.00 0.77 H new ATOM 0 HB2 LYS A 34 -9.933 3.512 -11.865 1.00 0.81 H new ATOM 0 HB3 LYS A 34 -9.106 4.567 -12.994 1.00 0.81 H new ATOM 0 HG2 LYS A 34 -11.398 2.758 -13.867 1.00 1.06 H new ATOM 0 HG3 LYS A 34 -11.680 4.367 -13.232 1.00 1.06 H new ATOM 0 HD2 LYS A 34 -9.624 4.691 -15.166 1.00 2.19 H new ATOM 0 HD3 LYS A 34 -10.759 3.571 -15.893 1.00 2.19 H new ATOM 0 HE2 LYS A 34 -12.468 5.137 -15.992 1.00 2.89 H new ATOM 0 HE3 LYS A 34 -11.977 5.933 -14.511 1.00 2.89 H new ATOM 0 HZ1 LYS A 34 -11.564 7.324 -16.432 1.00 4.20 H new ATOM 0 HZ2 LYS A 34 -10.095 6.905 -15.689 1.00 4.20 H new ATOM 0 HZ3 LYS A 34 -10.572 6.133 -17.125 1.00 4.20 H new ATOM 509 N ALA A 35 -6.469 3.015 -13.563 1.00 0.71 N ATOM 510 CA ALA A 35 -5.247 3.409 -14.241 1.00 0.71 C ATOM 511 C ALA A 35 -4.275 2.227 -14.258 1.00 0.69 C ATOM 512 O ALA A 35 -3.084 2.401 -14.511 1.00 0.73 O ATOM 513 CB ALA A 35 -4.654 4.640 -13.554 1.00 0.69 C ATOM 0 H ALA A 35 -6.368 2.853 -12.561 1.00 0.71 H new ATOM 0 HA ALA A 35 -5.454 3.682 -15.276 1.00 0.71 H new ATOM 0 HB1 ALA A 35 -3.737 4.935 -14.064 1.00 0.69 H new ATOM 0 HB2 ALA A 35 -5.371 5.460 -13.594 1.00 0.69 H new ATOM 0 HB3 ALA A 35 -4.431 4.404 -12.514 1.00 0.69 H new ATOM 519 N GLY A 36 -4.820 1.050 -13.984 1.00 0.66 N ATOM 520 CA GLY A 36 -4.016 -0.160 -13.965 1.00 0.65 C ATOM 521 C GLY A 36 -2.789 0.011 -13.069 1.00 0.56 C ATOM 522 O GLY A 36 -1.693 -0.423 -13.421 1.00 0.53 O ATOM 0 H GLY A 36 -5.808 0.909 -13.774 1.00 0.66 H new ATOM 0 HA2 GLY A 36 -4.618 -0.995 -13.607 1.00 0.65 H new ATOM 0 HA3 GLY A 36 -3.699 -0.406 -14.978 1.00 0.65 H new ATOM 526 N GLN A 37 -3.012 0.646 -11.927 1.00 0.55 N ATOM 527 CA GLN A 37 -1.938 0.880 -10.977 1.00 0.48 C ATOM 528 C GLN A 37 -2.481 0.869 -9.548 1.00 0.48 C ATOM 529 O GLN A 37 -3.320 1.694 -9.192 1.00 0.57 O ATOM 530 CB GLN A 37 -1.216 2.195 -11.280 1.00 0.52 C ATOM 531 CG GLN A 37 -2.198 3.367 -11.300 1.00 0.60 C ATOM 532 CD GLN A 37 -1.921 4.334 -10.147 1.00 0.65 C ATOM 533 OE1 GLN A 37 -1.016 5.153 -10.192 1.00 0.70 O ATOM 534 NE2 GLN A 37 -2.748 4.196 -9.114 1.00 0.67 N ATOM 0 H GLN A 37 -3.922 1.006 -11.638 1.00 0.55 H new ATOM 0 HA GLN A 37 -1.211 0.073 -11.074 1.00 0.48 H new ATOM 0 HB2 GLN A 37 -0.447 2.373 -10.529 1.00 0.52 H new ATOM 0 HB3 GLN A 37 -0.710 2.123 -12.243 1.00 0.52 H new ATOM 0 HG2 GLN A 37 -2.119 3.896 -12.250 1.00 0.60 H new ATOM 0 HG3 GLN A 37 -3.219 2.992 -11.228 1.00 0.60 H new ATOM 0 HE21 GLN A 37 -3.484 3.491 -9.141 1.00 0.67 H new ATOM 0 HE22 GLN A 37 -2.646 4.796 -8.295 1.00 0.67 H new ATOM 543 N ILE A 38 -1.979 -0.076 -8.765 1.00 0.41 N ATOM 544 CA ILE A 38 -2.404 -0.205 -7.382 1.00 0.46 C ATOM 545 C ILE A 38 -1.376 0.470 -6.472 1.00 0.38 C ATOM 546 O ILE A 38 -0.176 0.417 -6.739 1.00 0.37 O ATOM 547 CB ILE A 38 -2.661 -1.673 -7.036 1.00 0.55 C ATOM 548 CG1 ILE A 38 -3.859 -1.812 -6.093 1.00 0.80 C ATOM 549 CG2 ILE A 38 -1.403 -2.330 -6.465 1.00 0.60 C ATOM 550 CD1 ILE A 38 -4.947 -2.690 -6.715 1.00 0.76 C ATOM 0 H ILE A 38 -1.282 -0.759 -9.063 1.00 0.41 H new ATOM 0 HA ILE A 38 -3.354 0.307 -7.226 1.00 0.46 H new ATOM 0 HB ILE A 38 -2.911 -2.202 -7.955 1.00 0.55 H new ATOM 0 HG12 ILE A 38 -3.534 -2.245 -5.147 1.00 0.80 H new ATOM 0 HG13 ILE A 38 -4.266 -0.826 -5.869 1.00 0.80 H new ATOM 0 HG21 ILE A 38 -1.613 -3.373 -6.227 1.00 0.60 H new ATOM 0 HG22 ILE A 38 -0.600 -2.280 -7.201 1.00 0.60 H new ATOM 0 HG23 ILE A 38 -1.098 -1.806 -5.559 1.00 0.60 H new ATOM 0 HD11 ILE A 38 -5.787 -2.773 -6.025 1.00 0.76 H new ATOM 0 HD12 ILE A 38 -5.287 -2.241 -7.648 1.00 0.76 H new ATOM 0 HD13 ILE A 38 -4.543 -3.682 -6.916 1.00 0.76 H new ATOM 562 N ALA A 39 -1.883 1.089 -5.416 1.00 0.39 N ATOM 563 CA ALA A 39 -1.023 1.774 -4.466 1.00 0.37 C ATOM 564 C ALA A 39 -0.388 0.746 -3.527 1.00 0.37 C ATOM 565 O ALA A 39 -1.077 0.135 -2.712 1.00 0.46 O ATOM 566 CB ALA A 39 -1.835 2.829 -3.711 1.00 0.45 C ATOM 0 H ALA A 39 -2.878 1.131 -5.197 1.00 0.39 H new ATOM 0 HA ALA A 39 -0.215 2.292 -4.983 1.00 0.37 H new ATOM 0 HB1 ALA A 39 -1.190 3.343 -2.998 1.00 0.45 H new ATOM 0 HB2 ALA A 39 -2.241 3.551 -4.419 1.00 0.45 H new ATOM 0 HB3 ALA A 39 -2.653 2.345 -3.177 1.00 0.45 H new ATOM 572 N SER A 40 0.919 0.587 -3.674 1.00 0.38 N ATOM 573 CA SER A 40 1.656 -0.356 -2.850 1.00 0.45 C ATOM 574 C SER A 40 3.111 0.095 -2.711 1.00 0.45 C ATOM 575 O SER A 40 3.479 1.171 -3.181 1.00 0.51 O ATOM 576 CB SER A 40 1.591 -1.767 -3.436 1.00 0.57 C ATOM 577 OG SER A 40 0.323 -2.380 -3.215 1.00 0.97 O ATOM 0 H SER A 40 1.487 1.096 -4.352 1.00 0.38 H new ATOM 0 HA SER A 40 1.195 -0.380 -1.863 1.00 0.45 H new ATOM 0 HB2 SER A 40 1.791 -1.724 -4.507 1.00 0.57 H new ATOM 0 HB3 SER A 40 2.373 -2.381 -2.990 1.00 0.57 H new ATOM 0 HG SER A 40 0.353 -3.312 -3.517 1.00 0.97 H new ATOM 583 N SER A 41 3.899 -0.749 -2.064 1.00 0.55 N ATOM 584 CA SER A 41 5.307 -0.452 -1.857 1.00 0.66 C ATOM 585 C SER A 41 6.120 -0.899 -3.072 1.00 0.78 C ATOM 586 O SER A 41 6.134 -2.081 -3.414 1.00 1.51 O ATOM 587 CB SER A 41 5.833 -1.126 -0.588 1.00 1.19 C ATOM 588 OG SER A 41 4.903 -1.037 0.488 1.00 2.13 O ATOM 0 H SER A 41 3.590 -1.640 -1.675 1.00 0.55 H new ATOM 0 HA SER A 41 5.414 0.626 -1.733 1.00 0.66 H new ATOM 0 HB2 SER A 41 6.047 -2.174 -0.796 1.00 1.19 H new ATOM 0 HB3 SER A 41 6.774 -0.661 -0.294 1.00 1.19 H new ATOM 0 HG SER A 41 5.275 -1.480 1.279 1.00 2.13 H new ATOM 594 N PRO A 42 6.796 0.094 -3.710 1.00 0.73 N ATOM 595 CA PRO A 42 7.610 -0.186 -4.881 1.00 1.11 C ATOM 596 C PRO A 42 8.920 -0.871 -4.486 1.00 0.85 C ATOM 597 O PRO A 42 9.207 -1.978 -4.939 1.00 1.49 O ATOM 598 CB PRO A 42 7.822 1.165 -5.544 1.00 1.72 C ATOM 599 CG PRO A 42 7.518 2.205 -4.478 1.00 1.90 C ATOM 600 CD PRO A 42 6.803 1.505 -3.334 1.00 1.29 C ATOM 0 HA PRO A 42 7.132 -0.882 -5.570 1.00 1.11 H new ATOM 0 HB2 PRO A 42 8.845 1.266 -5.907 1.00 1.72 H new ATOM 0 HB3 PRO A 42 7.165 1.285 -6.405 1.00 1.72 H new ATOM 0 HG2 PRO A 42 8.438 2.670 -4.125 1.00 1.90 H new ATOM 0 HG3 PRO A 42 6.895 3.001 -4.887 1.00 1.90 H new ATOM 0 HD2 PRO A 42 7.322 1.660 -2.388 1.00 1.29 H new ATOM 0 HD3 PRO A 42 5.790 1.886 -3.208 1.00 1.29 H new ATOM 608 N ARG A 43 9.681 -0.184 -3.646 1.00 0.80 N ATOM 609 CA ARG A 43 10.953 -0.713 -3.186 1.00 1.35 C ATOM 610 C ARG A 43 11.105 -0.496 -1.679 1.00 1.49 C ATOM 611 O ARG A 43 11.732 -1.301 -0.992 1.00 3.14 O ATOM 612 CB ARG A 43 12.122 -0.043 -3.910 1.00 1.83 C ATOM 613 CG ARG A 43 11.938 -0.109 -5.428 1.00 1.71 C ATOM 614 CD ARG A 43 12.693 -1.301 -6.020 1.00 2.25 C ATOM 615 NE ARG A 43 11.839 -2.509 -5.982 1.00 2.79 N ATOM 616 CZ ARG A 43 12.198 -3.699 -6.486 1.00 3.72 C ATOM 617 NH1 ARG A 43 13.396 -3.846 -7.069 1.00 4.39 N ATOM 618 NH2 ARG A 43 11.359 -4.740 -6.407 1.00 4.37 N ATOM 0 H ARG A 43 9.441 0.734 -3.272 1.00 0.80 H new ATOM 0 HA ARG A 43 10.967 -1.780 -3.406 1.00 1.35 H new ATOM 0 HB2 ARG A 43 12.201 0.997 -3.595 1.00 1.83 H new ATOM 0 HB3 ARG A 43 13.055 -0.532 -3.632 1.00 1.83 H new ATOM 0 HG2 ARG A 43 10.878 -0.191 -5.666 1.00 1.71 H new ATOM 0 HG3 ARG A 43 12.296 0.815 -5.882 1.00 1.71 H new ATOM 0 HD2 ARG A 43 12.985 -1.084 -7.048 1.00 2.25 H new ATOM 0 HD3 ARG A 43 13.611 -1.476 -5.459 1.00 2.25 H new ATOM 0 HE ARG A 43 10.920 -2.432 -5.545 1.00 2.79 H new ATOM 0 HH11 ARG A 43 14.035 -3.053 -7.129 1.00 4.39 H new ATOM 0 HH12 ARG A 43 13.669 -4.751 -7.452 1.00 4.39 H new ATOM 0 HH21 ARG A 43 10.447 -4.628 -5.964 1.00 4.37 H new ATOM 0 HH22 ARG A 43 11.632 -5.645 -6.790 1.00 4.37 H new ATOM 632 N THR A 44 10.518 0.595 -1.208 1.00 0.81 N ATOM 633 CA THR A 44 10.579 0.927 0.205 1.00 0.84 C ATOM 634 C THR A 44 12.002 1.327 0.597 1.00 0.90 C ATOM 635 O THR A 44 12.297 1.510 1.777 1.00 1.20 O ATOM 636 CB THR A 44 10.043 -0.268 0.996 1.00 0.96 C ATOM 637 OG1 THR A 44 8.723 -0.453 0.492 1.00 1.01 O ATOM 638 CG2 THR A 44 9.836 0.055 2.477 1.00 1.12 C ATOM 0 H THR A 44 9.998 1.260 -1.780 1.00 0.81 H new ATOM 0 HA THR A 44 9.957 1.792 0.435 1.00 0.84 H new ATOM 0 HB THR A 44 10.734 -1.106 0.901 1.00 0.96 H new ATOM 0 HG1 THR A 44 8.102 -0.580 1.240 1.00 1.01 H new ATOM 0 HG21 THR A 44 9.455 -0.827 2.992 1.00 1.12 H new ATOM 0 HG22 THR A 44 10.786 0.352 2.921 1.00 1.12 H new ATOM 0 HG23 THR A 44 9.119 0.870 2.575 1.00 1.12 H new ATOM 646 N GLU A 45 12.849 1.449 -0.415 1.00 0.83 N ATOM 647 CA GLU A 45 14.235 1.825 -0.190 1.00 1.03 C ATOM 648 C GLU A 45 14.325 2.906 0.888 1.00 1.09 C ATOM 649 O GLU A 45 15.322 2.996 1.600 1.00 1.21 O ATOM 650 CB GLU A 45 14.895 2.290 -1.491 1.00 1.24 C ATOM 651 CG GLU A 45 14.351 3.653 -1.924 1.00 1.41 C ATOM 652 CD GLU A 45 15.208 4.256 -3.038 1.00 1.73 C ATOM 653 OE1 GLU A 45 15.285 3.613 -4.107 1.00 2.59 O ATOM 654 OE2 GLU A 45 15.768 5.347 -2.795 1.00 2.42 O ATOM 0 H GLU A 45 12.602 1.294 -1.393 1.00 0.83 H new ATOM 0 HA GLU A 45 14.777 0.946 0.160 1.00 1.03 H new ATOM 0 HB2 GLU A 45 15.975 2.352 -1.354 1.00 1.24 H new ATOM 0 HB3 GLU A 45 14.715 1.556 -2.277 1.00 1.24 H new ATOM 0 HG2 GLU A 45 13.323 3.545 -2.269 1.00 1.41 H new ATOM 0 HG3 GLU A 45 14.331 4.329 -1.069 1.00 1.41 H new ATOM 661 N ASP A 46 13.267 3.700 0.974 1.00 1.08 N ATOM 662 CA ASP A 46 13.214 4.772 1.952 1.00 1.24 C ATOM 663 C ASP A 46 12.070 4.505 2.933 1.00 1.14 C ATOM 664 O ASP A 46 10.919 4.366 2.527 1.00 1.82 O ATOM 665 CB ASP A 46 12.954 6.122 1.279 1.00 1.63 C ATOM 666 CG ASP A 46 14.209 6.881 0.846 1.00 2.19 C ATOM 667 OD1 ASP A 46 15.312 6.372 1.145 1.00 2.72 O ATOM 668 OD2 ASP A 46 14.039 7.953 0.227 1.00 3.15 O ATOM 0 H ASP A 46 12.440 3.622 0.382 1.00 1.08 H new ATOM 0 HA ASP A 46 14.174 4.806 2.467 1.00 1.24 H new ATOM 0 HB2 ASP A 46 12.326 5.959 0.403 1.00 1.63 H new ATOM 0 HB3 ASP A 46 12.387 6.750 1.966 1.00 1.63 H new ATOM 673 N CYS A 47 12.429 4.442 4.207 1.00 1.26 N ATOM 674 CA CYS A 47 11.447 4.193 5.249 1.00 1.16 C ATOM 675 C CYS A 47 12.179 3.654 6.480 1.00 1.48 C ATOM 676 O CYS A 47 13.203 2.985 6.353 1.00 1.96 O ATOM 677 CB CYS A 47 10.347 3.241 4.776 1.00 1.01 C ATOM 678 SG CYS A 47 9.462 2.365 6.116 1.00 1.25 S ATOM 0 H CYS A 47 13.386 4.559 4.541 1.00 1.26 H new ATOM 0 HA CYS A 47 10.943 5.124 5.506 1.00 1.16 H new ATOM 0 HB2 CYS A 47 9.622 3.808 4.191 1.00 1.01 H new ATOM 0 HB3 CYS A 47 10.788 2.502 4.107 1.00 1.01 H new ATOM 683 N VAL A 48 11.624 3.964 7.642 1.00 1.47 N ATOM 684 CA VAL A 48 12.211 3.518 8.895 1.00 1.90 C ATOM 685 C VAL A 48 11.098 3.271 9.915 1.00 1.73 C ATOM 686 O VAL A 48 11.270 3.539 11.103 1.00 2.12 O ATOM 687 CB VAL A 48 13.249 4.533 9.377 1.00 2.43 C ATOM 688 CG1 VAL A 48 12.585 5.856 9.764 1.00 3.08 C ATOM 689 CG2 VAL A 48 14.069 3.970 10.539 1.00 3.01 C ATOM 0 H VAL A 48 10.774 4.519 7.743 1.00 1.47 H new ATOM 0 HA VAL A 48 12.739 2.575 8.755 1.00 1.90 H new ATOM 0 HB VAL A 48 13.932 4.731 8.551 1.00 2.43 H new ATOM 0 HG11 VAL A 48 13.346 6.559 10.103 1.00 3.08 H new ATOM 0 HG12 VAL A 48 12.068 6.270 8.899 1.00 3.08 H new ATOM 0 HG13 VAL A 48 11.868 5.682 10.566 1.00 3.08 H new ATOM 0 HG21 VAL A 48 14.799 4.712 10.862 1.00 3.01 H new ATOM 0 HG22 VAL A 48 13.405 3.729 11.369 1.00 3.01 H new ATOM 0 HG23 VAL A 48 14.588 3.068 10.215 1.00 3.01 H new ATOM 699 N GLY A 49 9.982 2.762 9.414 1.00 1.48 N ATOM 700 CA GLY A 49 8.841 2.476 10.268 1.00 1.63 C ATOM 701 C GLY A 49 8.460 3.700 11.101 1.00 1.45 C ATOM 702 O GLY A 49 8.802 3.784 12.280 1.00 1.48 O ATOM 0 H GLY A 49 9.843 2.540 8.428 1.00 1.48 H new ATOM 0 HA2 GLY A 49 7.992 2.169 9.657 1.00 1.63 H new ATOM 0 HA3 GLY A 49 9.076 1.641 10.928 1.00 1.63 H new ATOM 706 N CYS A 50 7.756 4.620 10.456 1.00 1.46 N ATOM 707 CA CYS A 50 7.324 5.836 11.124 1.00 1.47 C ATOM 708 C CYS A 50 6.094 5.507 11.973 1.00 1.63 C ATOM 709 O CYS A 50 6.004 4.423 12.548 1.00 2.26 O ATOM 710 CB CYS A 50 7.043 6.961 10.125 1.00 1.53 C ATOM 711 SG CYS A 50 5.561 6.709 9.083 1.00 1.22 S ATOM 0 H CYS A 50 7.474 4.547 9.478 1.00 1.46 H new ATOM 0 HA CYS A 50 8.122 6.203 11.769 1.00 1.47 H new ATOM 0 HB2 CYS A 50 6.929 7.896 10.674 1.00 1.53 H new ATOM 0 HB3 CYS A 50 7.911 7.077 9.476 1.00 1.53 H new ATOM 716 N LYS A 51 5.177 6.462 12.024 1.00 2.63 N ATOM 717 CA LYS A 51 3.957 6.287 12.793 1.00 2.85 C ATOM 718 C LYS A 51 3.458 4.851 12.630 1.00 1.40 C ATOM 719 O LYS A 51 3.543 4.051 13.560 1.00 2.53 O ATOM 720 CB LYS A 51 2.923 7.346 12.405 1.00 4.43 C ATOM 721 CG LYS A 51 2.778 8.402 13.503 1.00 5.93 C ATOM 722 CD LYS A 51 1.320 8.838 13.656 1.00 7.01 C ATOM 723 CE LYS A 51 1.218 10.146 14.444 1.00 8.63 C ATOM 724 NZ LYS A 51 0.512 11.175 13.651 1.00 9.95 N ATOM 0 H LYS A 51 5.255 7.359 11.545 1.00 2.63 H new ATOM 0 HA LYS A 51 4.151 6.438 13.855 1.00 2.85 H new ATOM 0 HB2 LYS A 51 3.221 7.825 11.472 1.00 4.43 H new ATOM 0 HB3 LYS A 51 1.959 6.869 12.225 1.00 4.43 H new ATOM 0 HG2 LYS A 51 3.142 8.001 14.449 1.00 5.93 H new ATOM 0 HG3 LYS A 51 3.397 9.267 13.264 1.00 5.93 H new ATOM 0 HD2 LYS A 51 0.870 8.966 12.672 1.00 7.01 H new ATOM 0 HD3 LYS A 51 0.755 8.057 14.165 1.00 7.01 H new ATOM 0 HE2 LYS A 51 0.688 9.973 15.380 1.00 8.63 H new ATOM 0 HE3 LYS A 51 2.216 10.500 14.704 1.00 8.63 H new ATOM 0 HZ1 LYS A 51 0.452 12.056 14.201 1.00 9.95 H new ATOM 0 HZ2 LYS A 51 1.034 11.352 12.769 1.00 9.95 H new ATOM 0 HZ3 LYS A 51 -0.447 10.842 13.425 1.00 9.95 H new ATOM 738 N ARG A 52 2.948 4.568 11.441 1.00 0.96 N ATOM 739 CA ARG A 52 2.434 3.240 11.144 1.00 2.42 C ATOM 740 C ARG A 52 1.806 3.215 9.749 1.00 1.87 C ATOM 741 O ARG A 52 1.695 4.250 9.094 1.00 2.23 O ATOM 742 CB ARG A 52 1.390 2.811 12.175 1.00 4.53 C ATOM 743 CG ARG A 52 1.683 1.403 12.699 1.00 6.62 C ATOM 744 CD ARG A 52 0.391 0.603 12.876 1.00 8.18 C ATOM 745 NE ARG A 52 -0.038 0.640 14.291 1.00 8.73 N ATOM 746 CZ ARG A 52 0.584 -0.016 15.281 1.00 9.93 C ATOM 747 NH1 ARG A 52 1.665 -0.762 15.015 1.00 10.91 N ATOM 748 NH2 ARG A 52 0.124 0.075 16.537 1.00 10.45 N ATOM 0 H ARG A 52 2.879 5.234 10.672 1.00 0.96 H new ATOM 0 HA ARG A 52 3.271 2.543 11.181 1.00 2.42 H new ATOM 0 HB2 ARG A 52 1.382 3.517 13.005 1.00 4.53 H new ATOM 0 HB3 ARG A 52 0.398 2.836 11.725 1.00 4.53 H new ATOM 0 HG2 ARG A 52 2.344 0.884 12.005 1.00 6.62 H new ATOM 0 HG3 ARG A 52 2.208 1.468 13.652 1.00 6.62 H new ATOM 0 HD2 ARG A 52 -0.392 1.015 12.239 1.00 8.18 H new ATOM 0 HD3 ARG A 52 0.547 -0.429 12.562 1.00 8.18 H new ATOM 0 HE ARG A 52 -0.858 1.199 14.528 1.00 8.73 H new ATOM 0 HH11 ARG A 52 2.015 -0.831 14.059 1.00 10.91 H new ATOM 0 HH12 ARG A 52 2.138 -1.261 15.768 1.00 10.91 H new ATOM 0 HH21 ARG A 52 -0.699 0.643 16.739 1.00 10.45 H new ATOM 0 HH22 ARG A 52 0.597 -0.424 17.291 1.00 10.45 H new ATOM 762 N CYS A 53 1.409 2.020 9.335 1.00 2.19 N ATOM 763 CA CYS A 53 0.794 1.845 8.031 1.00 1.63 C ATOM 764 C CYS A 53 0.091 0.486 8.009 1.00 2.12 C ATOM 765 O CYS A 53 0.311 -0.316 7.104 1.00 3.24 O ATOM 766 CB CYS A 53 1.817 1.976 6.901 1.00 1.01 C ATOM 767 SG CYS A 53 3.460 1.257 7.266 1.00 1.15 S ATOM 0 H CYS A 53 1.502 1.163 9.881 1.00 2.19 H new ATOM 0 HA CYS A 53 0.061 2.635 7.863 1.00 1.63 H new ATOM 0 HB2 CYS A 53 1.416 1.495 6.009 1.00 1.01 H new ATOM 0 HB3 CYS A 53 1.943 3.033 6.664 1.00 1.01 H new ATOM 772 N GLU A 54 -0.742 0.272 9.017 1.00 1.91 N ATOM 773 CA GLU A 54 -1.480 -0.976 9.125 1.00 2.37 C ATOM 774 C GLU A 54 -2.842 -0.848 8.441 1.00 2.28 C ATOM 775 O GLU A 54 -3.640 -1.784 8.458 1.00 3.43 O ATOM 776 CB GLU A 54 -1.637 -1.395 10.588 1.00 3.08 C ATOM 777 CG GLU A 54 -1.341 -2.885 10.767 1.00 4.63 C ATOM 778 CD GLU A 54 -2.626 -3.671 11.033 1.00 5.99 C ATOM 779 OE1 GLU A 54 -3.265 -3.380 12.068 1.00 5.93 O ATOM 780 OE2 GLU A 54 -2.939 -4.546 10.198 1.00 7.50 O ATOM 0 H GLU A 54 -0.922 0.941 9.766 1.00 1.91 H new ATOM 0 HA GLU A 54 -0.913 -1.756 8.617 1.00 2.37 H new ATOM 0 HB2 GLU A 54 -0.962 -0.809 11.212 1.00 3.08 H new ATOM 0 HB3 GLU A 54 -2.651 -1.179 10.925 1.00 3.08 H new ATOM 0 HG2 GLU A 54 -0.852 -3.272 9.873 1.00 4.63 H new ATOM 0 HG3 GLU A 54 -0.647 -3.025 11.596 1.00 4.63 H new ATOM 787 N THR A 55 -3.066 0.318 7.853 1.00 1.05 N ATOM 788 CA THR A 55 -4.318 0.581 7.165 1.00 0.93 C ATOM 789 C THR A 55 -4.222 0.152 5.700 1.00 1.06 C ATOM 790 O THR A 55 -4.998 0.608 4.862 1.00 1.97 O ATOM 791 CB THR A 55 -4.655 2.062 7.343 1.00 0.95 C ATOM 792 OG1 THR A 55 -5.981 2.181 6.837 1.00 1.92 O ATOM 793 CG2 THR A 55 -3.825 2.965 6.427 1.00 1.18 C ATOM 0 H THR A 55 -2.401 1.091 7.839 1.00 1.05 H new ATOM 0 HA THR A 55 -5.133 -0.005 7.590 1.00 0.93 H new ATOM 0 HB THR A 55 -4.491 2.348 8.382 1.00 0.95 H new ATOM 0 HG1 THR A 55 -6.279 3.111 6.916 1.00 1.92 H new ATOM 0 HG21 THR A 55 -4.103 4.006 6.593 1.00 1.18 H new ATOM 0 HG22 THR A 55 -2.766 2.833 6.648 1.00 1.18 H new ATOM 0 HG23 THR A 55 -4.014 2.700 5.387 1.00 1.18 H new ATOM 801 N ALA A 56 -3.262 -0.722 5.434 1.00 0.94 N ATOM 802 CA ALA A 56 -3.053 -1.219 4.085 1.00 1.02 C ATOM 803 C ALA A 56 -4.397 -1.641 3.488 1.00 1.09 C ATOM 804 O ALA A 56 -4.755 -1.213 2.392 1.00 2.19 O ATOM 805 CB ALA A 56 -2.042 -2.367 4.113 1.00 1.36 C ATOM 0 H ALA A 56 -2.620 -1.099 6.131 1.00 0.94 H new ATOM 0 HA ALA A 56 -2.640 -0.437 3.448 1.00 1.02 H new ATOM 0 HB1 ALA A 56 -1.886 -2.739 3.100 1.00 1.36 H new ATOM 0 HB2 ALA A 56 -1.096 -2.009 4.518 1.00 1.36 H new ATOM 0 HB3 ALA A 56 -2.423 -3.172 4.741 1.00 1.36 H new ATOM 811 N CYS A 57 -5.106 -2.474 4.237 1.00 0.90 N ATOM 812 CA CYS A 57 -6.403 -2.958 3.795 1.00 0.93 C ATOM 813 C CYS A 57 -6.858 -4.057 4.757 1.00 1.31 C ATOM 814 O CYS A 57 -6.056 -4.586 5.525 1.00 1.62 O ATOM 815 CB CYS A 57 -6.361 -3.449 2.347 1.00 0.66 C ATOM 816 SG CYS A 57 -7.510 -2.592 1.211 1.00 0.67 S ATOM 0 H CYS A 57 -4.807 -2.826 5.146 1.00 0.90 H new ATOM 0 HA CYS A 57 -7.124 -2.140 3.811 1.00 0.93 H new ATOM 0 HB2 CYS A 57 -5.345 -3.334 1.969 1.00 0.66 H new ATOM 0 HB3 CYS A 57 -6.587 -4.515 2.333 1.00 0.66 H new ATOM 821 N PRO A 58 -8.178 -4.376 4.682 1.00 1.58 N ATOM 822 CA PRO A 58 -8.750 -5.402 5.537 1.00 1.98 C ATOM 823 C PRO A 58 -8.350 -6.800 5.059 1.00 2.09 C ATOM 824 O PRO A 58 -7.507 -6.939 4.173 1.00 3.23 O ATOM 825 CB PRO A 58 -10.251 -5.164 5.487 1.00 2.43 C ATOM 826 CG PRO A 58 -10.498 -4.316 4.250 1.00 2.39 C ATOM 827 CD PRO A 58 -9.158 -3.770 3.784 1.00 1.80 C ATOM 0 HA PRO A 58 -8.385 -5.346 6.563 1.00 1.98 H new ATOM 0 HB2 PRO A 58 -10.794 -6.107 5.429 1.00 2.43 H new ATOM 0 HB3 PRO A 58 -10.595 -4.653 6.386 1.00 2.43 H new ATOM 0 HG2 PRO A 58 -10.961 -4.913 3.464 1.00 2.39 H new ATOM 0 HG3 PRO A 58 -11.184 -3.500 4.477 1.00 2.39 H new ATOM 0 HD2 PRO A 58 -8.961 -4.036 2.746 1.00 1.80 H new ATOM 0 HD3 PRO A 58 -9.131 -2.682 3.845 1.00 1.80 H new ATOM 835 N THR A 59 -8.973 -7.798 5.666 1.00 2.18 N ATOM 836 CA THR A 59 -8.693 -9.180 5.313 1.00 2.27 C ATOM 837 C THR A 59 -9.334 -9.528 3.969 1.00 2.13 C ATOM 838 O THR A 59 -9.035 -10.569 3.385 1.00 3.10 O ATOM 839 CB THR A 59 -9.173 -10.068 6.463 1.00 2.86 C ATOM 840 OG1 THR A 59 -8.406 -9.631 7.583 1.00 3.48 O ATOM 841 CG2 THR A 59 -8.766 -11.531 6.282 1.00 3.74 C ATOM 0 H THR A 59 -9.671 -7.678 6.400 1.00 2.18 H new ATOM 0 HA THR A 59 -7.624 -9.345 5.180 1.00 2.27 H new ATOM 0 HB THR A 59 -10.258 -10.000 6.545 1.00 2.86 H new ATOM 0 HG1 THR A 59 -8.655 -10.153 8.374 1.00 3.48 H new ATOM 0 HG21 THR A 59 -9.131 -12.117 7.125 1.00 3.74 H new ATOM 0 HG22 THR A 59 -9.197 -11.917 5.358 1.00 3.74 H new ATOM 0 HG23 THR A 59 -7.679 -11.603 6.234 1.00 3.74 H new ATOM 849 N ASP A 60 -10.203 -8.637 3.516 1.00 1.51 N ATOM 850 CA ASP A 60 -10.889 -8.836 2.250 1.00 1.58 C ATOM 851 C ASP A 60 -9.869 -9.230 1.179 1.00 1.30 C ATOM 852 O ASP A 60 -10.215 -9.891 0.202 1.00 1.51 O ATOM 853 CB ASP A 60 -11.585 -7.554 1.792 1.00 1.81 C ATOM 854 CG ASP A 60 -13.114 -7.613 1.788 1.00 2.57 C ATOM 855 OD1 ASP A 60 -13.638 -8.741 1.912 1.00 3.44 O ATOM 856 OD2 ASP A 60 -13.723 -6.529 1.660 1.00 3.12 O ATOM 0 H ASP A 60 -10.448 -7.775 4.003 1.00 1.51 H new ATOM 0 HA ASP A 60 -11.634 -9.619 2.390 1.00 1.58 H new ATOM 0 HB2 ASP A 60 -11.270 -6.736 2.440 1.00 1.81 H new ATOM 0 HB3 ASP A 60 -11.243 -7.313 0.785 1.00 1.81 H new ATOM 861 N PHE A 61 -8.633 -8.805 1.400 1.00 1.06 N ATOM 862 CA PHE A 61 -7.562 -9.105 0.466 1.00 1.09 C ATOM 863 C PHE A 61 -6.244 -9.347 1.203 1.00 1.16 C ATOM 864 O PHE A 61 -5.726 -10.463 1.207 1.00 1.52 O ATOM 865 CB PHE A 61 -7.408 -7.885 -0.444 1.00 1.30 C ATOM 866 CG PHE A 61 -7.238 -8.229 -1.925 1.00 1.18 C ATOM 867 CD1 PHE A 61 -6.256 -9.085 -2.316 1.00 2.39 C ATOM 868 CD2 PHE A 61 -8.070 -7.681 -2.850 1.00 2.13 C ATOM 869 CE1 PHE A 61 -6.099 -9.406 -3.690 1.00 3.05 C ATOM 870 CE2 PHE A 61 -7.914 -8.001 -4.225 1.00 2.15 C ATOM 871 CZ PHE A 61 -6.931 -8.857 -4.615 1.00 2.24 C ATOM 0 H PHE A 61 -8.350 -8.256 2.212 1.00 1.06 H new ATOM 0 HA PHE A 61 -7.802 -10.006 -0.099 1.00 1.09 H new ATOM 0 HB2 PHE A 61 -8.283 -7.246 -0.328 1.00 1.30 H new ATOM 0 HB3 PHE A 61 -6.545 -7.306 -0.115 1.00 1.30 H new ATOM 0 HD1 PHE A 61 -5.595 -9.521 -1.581 1.00 2.39 H new ATOM 0 HD2 PHE A 61 -8.850 -7.002 -2.539 1.00 2.13 H new ATOM 0 HE1 PHE A 61 -5.319 -10.086 -4.000 1.00 3.05 H new ATOM 0 HE2 PHE A 61 -8.575 -7.565 -4.960 1.00 2.15 H new ATOM 0 HZ PHE A 61 -6.811 -9.101 -5.660 1.00 2.24 H new ATOM 881 N LEU A 62 -5.738 -8.282 1.810 1.00 1.12 N ATOM 882 CA LEU A 62 -4.490 -8.366 2.549 1.00 1.35 C ATOM 883 C LEU A 62 -4.601 -9.464 3.609 1.00 1.27 C ATOM 884 O LEU A 62 -5.595 -9.536 4.330 1.00 1.70 O ATOM 885 CB LEU A 62 -4.112 -6.996 3.119 1.00 1.82 C ATOM 886 CG LEU A 62 -2.667 -6.550 2.891 1.00 2.21 C ATOM 887 CD1 LEU A 62 -2.533 -5.033 3.039 1.00 3.21 C ATOM 888 CD2 LEU A 62 -1.709 -7.303 3.816 1.00 2.79 C ATOM 0 H LEU A 62 -6.170 -7.358 1.805 1.00 1.12 H new ATOM 0 HA LEU A 62 -3.673 -8.647 1.885 1.00 1.35 H new ATOM 0 HB2 LEU A 62 -4.775 -6.248 2.684 1.00 1.82 H new ATOM 0 HB3 LEU A 62 -4.303 -7.006 4.192 1.00 1.82 H new ATOM 0 HG LEU A 62 -2.389 -6.800 1.867 1.00 2.21 H new ATOM 0 HD11 LEU A 62 -1.496 -4.741 2.872 1.00 3.21 H new ATOM 0 HD12 LEU A 62 -3.171 -4.538 2.307 1.00 3.21 H new ATOM 0 HD13 LEU A 62 -2.836 -4.737 4.043 1.00 3.21 H new ATOM 0 HD21 LEU A 62 -0.688 -6.967 3.634 1.00 2.79 H new ATOM 0 HD22 LEU A 62 -1.976 -7.106 4.854 1.00 2.79 H new ATOM 0 HD23 LEU A 62 -1.780 -8.373 3.620 1.00 2.79 H new ATOM 900 N SER A 63 -3.568 -10.291 3.668 1.00 1.44 N ATOM 901 CA SER A 63 -3.538 -11.382 4.628 1.00 1.74 C ATOM 902 C SER A 63 -2.870 -10.920 5.925 1.00 2.11 C ATOM 903 O SER A 63 -2.263 -11.720 6.634 1.00 2.64 O ATOM 904 CB SER A 63 -2.803 -12.597 4.057 1.00 2.85 C ATOM 905 OG SER A 63 -3.382 -13.823 4.493 1.00 3.46 O ATOM 0 H SER A 63 -2.746 -10.228 3.067 1.00 1.44 H new ATOM 0 HA SER A 63 -4.565 -11.678 4.841 1.00 1.74 H new ATOM 0 HB2 SER A 63 -2.822 -12.554 2.968 1.00 2.85 H new ATOM 0 HB3 SER A 63 -1.756 -12.563 4.359 1.00 2.85 H new ATOM 0 HG SER A 63 -2.886 -14.575 4.106 1.00 3.46 H new ATOM 911 N ILE A 64 -3.005 -9.630 6.194 1.00 3.26 N ATOM 912 CA ILE A 64 -2.423 -9.051 7.394 1.00 4.66 C ATOM 913 C ILE A 64 -1.091 -9.740 7.692 1.00 3.94 C ATOM 914 O ILE A 64 -1.014 -10.601 8.567 1.00 4.34 O ATOM 915 CB ILE A 64 -3.419 -9.109 8.554 1.00 6.29 C ATOM 916 CG1 ILE A 64 -3.976 -10.524 8.729 1.00 6.45 C ATOM 917 CG2 ILE A 64 -4.531 -8.074 8.375 1.00 8.11 C ATOM 918 CD1 ILE A 64 -5.136 -10.779 7.764 1.00 6.86 C ATOM 0 H ILE A 64 -3.509 -8.969 5.602 1.00 3.26 H new ATOM 0 HA ILE A 64 -2.208 -7.993 7.242 1.00 4.66 H new ATOM 0 HB ILE A 64 -2.888 -8.856 9.472 1.00 6.29 H new ATOM 0 HG12 ILE A 64 -3.186 -11.254 8.554 1.00 6.45 H new ATOM 0 HG13 ILE A 64 -4.315 -10.661 9.756 1.00 6.45 H new ATOM 0 HG21 ILE A 64 -5.225 -8.137 9.213 1.00 8.11 H new ATOM 0 HG22 ILE A 64 -4.096 -7.075 8.338 1.00 8.11 H new ATOM 0 HG23 ILE A 64 -5.066 -8.271 7.446 1.00 8.11 H new ATOM 0 HD11 ILE A 64 -5.514 -11.791 7.909 1.00 6.86 H new ATOM 0 HD12 ILE A 64 -5.934 -10.063 7.957 1.00 6.86 H new ATOM 0 HD13 ILE A 64 -4.787 -10.665 6.738 1.00 6.86 H new ATOM 930 N ARG A 65 -0.072 -9.336 6.947 1.00 3.07 N ATOM 931 CA ARG A 65 1.255 -9.903 7.121 1.00 2.40 C ATOM 932 C ARG A 65 1.906 -9.351 8.389 1.00 2.32 C ATOM 933 O ARG A 65 2.622 -8.351 8.339 1.00 3.32 O ATOM 934 CB ARG A 65 2.148 -9.592 5.919 1.00 2.07 C ATOM 935 CG ARG A 65 1.824 -10.514 4.742 1.00 2.59 C ATOM 936 CD ARG A 65 2.309 -11.941 5.011 1.00 2.68 C ATOM 937 NE ARG A 65 1.466 -12.909 4.276 1.00 3.84 N ATOM 938 CZ ARG A 65 1.266 -14.177 4.664 1.00 4.80 C ATOM 939 NH1 ARG A 65 1.847 -14.635 5.780 1.00 5.18 N ATOM 940 NH2 ARG A 65 0.485 -14.984 3.934 1.00 6.01 N ATOM 0 H ARG A 65 -0.139 -8.622 6.221 1.00 3.07 H new ATOM 0 HA ARG A 65 1.145 -10.984 7.207 1.00 2.40 H new ATOM 0 HB2 ARG A 65 2.012 -8.553 5.620 1.00 2.07 H new ATOM 0 HB3 ARG A 65 3.195 -9.709 6.199 1.00 2.07 H new ATOM 0 HG2 ARG A 65 0.748 -10.519 4.565 1.00 2.59 H new ATOM 0 HG3 ARG A 65 2.294 -10.131 3.836 1.00 2.59 H new ATOM 0 HD2 ARG A 65 3.349 -12.045 4.702 1.00 2.68 H new ATOM 0 HD3 ARG A 65 2.271 -12.151 6.080 1.00 2.68 H new ATOM 0 HE ARG A 65 1.008 -12.592 3.421 1.00 3.84 H new ATOM 0 HH11 ARG A 65 2.442 -14.019 6.335 1.00 5.18 H new ATOM 0 HH12 ARG A 65 1.695 -15.599 6.075 1.00 5.18 H new ATOM 0 HH21 ARG A 65 0.043 -14.634 3.084 1.00 6.01 H new ATOM 0 HH22 ARG A 65 0.332 -15.949 4.228 1.00 6.01 H new ATOM 954 N VAL A 66 1.636 -10.024 9.498 1.00 2.10 N ATOM 955 CA VAL A 66 2.188 -9.613 10.778 1.00 2.22 C ATOM 956 C VAL A 66 3.691 -9.372 10.626 1.00 2.02 C ATOM 957 O VAL A 66 4.487 -10.304 10.732 1.00 2.54 O ATOM 958 CB VAL A 66 1.854 -10.651 11.850 1.00 2.79 C ATOM 959 CG1 VAL A 66 2.613 -10.364 13.147 1.00 3.70 C ATOM 960 CG2 VAL A 66 0.346 -10.718 12.099 1.00 3.59 C ATOM 0 H VAL A 66 1.042 -10.852 9.537 1.00 2.10 H new ATOM 0 HA VAL A 66 1.740 -8.674 11.104 1.00 2.22 H new ATOM 0 HB VAL A 66 2.175 -11.626 11.483 1.00 2.79 H new ATOM 0 HG11 VAL A 66 2.357 -11.117 13.892 1.00 3.70 H new ATOM 0 HG12 VAL A 66 3.686 -10.393 12.955 1.00 3.70 H new ATOM 0 HG13 VAL A 66 2.338 -9.377 13.519 1.00 3.70 H new ATOM 0 HG21 VAL A 66 0.137 -11.464 12.866 1.00 3.59 H new ATOM 0 HG22 VAL A 66 -0.011 -9.744 12.433 1.00 3.59 H new ATOM 0 HG23 VAL A 66 -0.163 -10.994 11.176 1.00 3.59 H new ATOM 970 N TYR A 67 4.035 -8.116 10.380 1.00 1.66 N ATOM 971 CA TYR A 67 5.429 -7.741 10.213 1.00 1.95 C ATOM 972 C TYR A 67 5.754 -6.473 11.005 1.00 2.03 C ATOM 973 O TYR A 67 6.787 -6.398 11.668 1.00 2.58 O ATOM 974 CB TYR A 67 5.614 -7.457 8.721 1.00 2.16 C ATOM 975 CG TYR A 67 6.071 -8.670 7.908 1.00 2.56 C ATOM 976 CD1 TYR A 67 5.257 -9.780 7.807 1.00 3.70 C ATOM 977 CD2 TYR A 67 7.299 -8.655 7.278 1.00 3.06 C ATOM 978 CE1 TYR A 67 5.689 -10.922 7.043 1.00 4.46 C ATOM 979 CE2 TYR A 67 7.730 -9.796 6.514 1.00 3.49 C ATOM 980 CZ TYR A 67 6.904 -10.874 6.434 1.00 3.91 C ATOM 981 OH TYR A 67 7.311 -11.952 5.713 1.00 4.69 O ATOM 0 H TYR A 67 3.372 -7.345 10.292 1.00 1.66 H new ATOM 0 HA TYR A 67 6.085 -8.534 10.572 1.00 1.95 H new ATOM 0 HB2 TYR A 67 4.672 -7.092 8.312 1.00 2.16 H new ATOM 0 HB3 TYR A 67 6.344 -6.657 8.602 1.00 2.16 H new ATOM 0 HD1 TYR A 67 4.296 -9.792 8.301 1.00 3.70 H new ATOM 0 HD2 TYR A 67 7.937 -7.787 7.358 1.00 3.06 H new ATOM 0 HE1 TYR A 67 5.062 -11.797 6.956 1.00 4.46 H new ATOM 0 HE2 TYR A 67 8.688 -9.796 6.015 1.00 3.49 H new ATOM 0 HH TYR A 67 8.197 -11.776 5.334 1.00 4.69 H new ATOM 991 N LEU A 68 4.853 -5.506 10.909 1.00 1.77 N ATOM 992 CA LEU A 68 5.031 -4.245 11.608 1.00 1.98 C ATOM 993 C LEU A 68 5.523 -4.520 13.030 1.00 2.56 C ATOM 994 O LEU A 68 4.746 -4.930 13.892 1.00 2.89 O ATOM 995 CB LEU A 68 3.746 -3.415 11.552 1.00 1.90 C ATOM 996 CG LEU A 68 3.418 -2.778 10.200 1.00 1.94 C ATOM 997 CD1 LEU A 68 1.970 -2.286 10.163 1.00 2.56 C ATOM 998 CD2 LEU A 68 4.411 -1.664 9.864 1.00 2.03 C ATOM 0 H LEU A 68 3.997 -5.571 10.357 1.00 1.77 H new ATOM 0 HA LEU A 68 5.795 -3.642 11.117 1.00 1.98 H new ATOM 0 HB2 LEU A 68 2.912 -4.053 11.843 1.00 1.90 H new ATOM 0 HB3 LEU A 68 3.816 -2.623 12.297 1.00 1.90 H new ATOM 0 HG LEU A 68 3.518 -3.542 9.429 1.00 1.94 H new ATOM 0 HD11 LEU A 68 1.763 -1.838 9.191 1.00 2.56 H new ATOM 0 HD12 LEU A 68 1.296 -3.127 10.326 1.00 2.56 H new ATOM 0 HD13 LEU A 68 1.818 -1.542 10.945 1.00 2.56 H new ATOM 0 HD21 LEU A 68 4.155 -1.228 8.898 1.00 2.03 H new ATOM 0 HD22 LEU A 68 4.367 -0.893 10.633 1.00 2.03 H new ATOM 0 HD23 LEU A 68 5.419 -2.076 9.821 1.00 2.03 H new ATOM 1010 N GLY A 69 6.811 -4.283 13.232 1.00 3.41 N ATOM 1011 CA GLY A 69 7.416 -4.501 14.535 1.00 4.17 C ATOM 1012 C GLY A 69 6.834 -5.745 15.210 1.00 3.61 C ATOM 1013 O GLY A 69 6.178 -5.644 16.245 1.00 4.37 O ATOM 0 H GLY A 69 7.452 -3.942 12.515 1.00 3.41 H new ATOM 0 HA2 GLY A 69 8.494 -4.614 14.425 1.00 4.17 H new ATOM 0 HA3 GLY A 69 7.250 -3.629 15.167 1.00 4.17 H new ATOM 1017 N ALA A 70 7.094 -6.889 14.594 1.00 2.87 N ATOM 1018 CA ALA A 70 6.604 -8.151 15.122 1.00 2.99 C ATOM 1019 C ALA A 70 7.728 -9.189 15.075 1.00 3.32 C ATOM 1020 O ALA A 70 8.091 -9.762 16.101 1.00 3.66 O ATOM 1021 CB ALA A 70 5.370 -8.590 14.332 1.00 3.26 C ATOM 0 H ALA A 70 7.637 -6.968 13.734 1.00 2.87 H new ATOM 0 HA ALA A 70 6.301 -8.040 16.163 1.00 2.99 H new ATOM 0 HB1 ALA A 70 5.002 -9.537 14.728 1.00 3.26 H new ATOM 0 HB2 ALA A 70 4.592 -7.832 14.422 1.00 3.26 H new ATOM 0 HB3 ALA A 70 5.635 -8.714 13.282 1.00 3.26 H new ATOM 1027 N GLU A 71 8.246 -9.399 13.873 1.00 3.67 N ATOM 1028 CA GLU A 71 9.320 -10.358 13.680 1.00 4.67 C ATOM 1029 C GLU A 71 10.550 -9.948 14.493 1.00 4.78 C ATOM 1030 O GLU A 71 10.955 -10.658 15.413 1.00 5.48 O ATOM 1031 CB GLU A 71 9.666 -10.501 12.196 1.00 5.33 C ATOM 1032 CG GLU A 71 9.098 -11.802 11.625 1.00 6.77 C ATOM 1033 CD GLU A 71 7.568 -11.780 11.624 1.00 7.58 C ATOM 1034 OE1 GLU A 71 7.009 -11.197 10.670 1.00 7.66 O ATOM 1035 OE2 GLU A 71 6.992 -12.346 12.578 1.00 8.70 O ATOM 0 H GLU A 71 7.942 -8.922 13.024 1.00 3.67 H new ATOM 0 HA GLU A 71 8.981 -11.331 14.036 1.00 4.67 H new ATOM 0 HB2 GLU A 71 9.267 -9.651 11.642 1.00 5.33 H new ATOM 0 HB3 GLU A 71 10.748 -10.485 12.068 1.00 5.33 H new ATOM 0 HG2 GLU A 71 9.464 -11.947 10.608 1.00 6.77 H new ATOM 0 HG3 GLU A 71 9.452 -12.647 12.215 1.00 6.77 H new ATOM 1042 N THR A 72 11.111 -8.807 14.123 1.00 4.61 N ATOM 1043 CA THR A 72 12.287 -8.294 14.805 1.00 5.09 C ATOM 1044 C THR A 72 13.238 -9.439 15.160 1.00 5.78 C ATOM 1045 O THR A 72 13.470 -9.715 16.337 1.00 6.36 O ATOM 1046 CB THR A 72 11.817 -7.496 16.022 1.00 5.45 C ATOM 1047 OG1 THR A 72 10.944 -8.390 16.708 1.00 6.03 O ATOM 1048 CG2 THR A 72 10.917 -6.319 15.638 1.00 5.33 C ATOM 0 H THR A 72 10.773 -8.222 13.359 1.00 4.61 H new ATOM 0 HA THR A 72 12.858 -7.625 14.161 1.00 5.09 H new ATOM 0 HB THR A 72 12.684 -7.127 16.571 1.00 5.45 H new ATOM 0 HG1 THR A 72 11.357 -9.277 16.758 1.00 6.03 H new ATOM 0 HG21 THR A 72 10.611 -5.786 16.538 1.00 5.33 H new ATOM 0 HG22 THR A 72 11.464 -5.641 14.983 1.00 5.33 H new ATOM 0 HG23 THR A 72 10.034 -6.691 15.119 1.00 5.33 H new ATOM 1056 N THR A 73 13.761 -10.075 14.122 1.00 6.07 N ATOM 1057 CA THR A 73 14.681 -11.183 14.311 1.00 7.12 C ATOM 1058 C THR A 73 15.580 -11.345 13.082 1.00 7.71 C ATOM 1059 O THR A 73 16.790 -11.524 13.213 1.00 8.53 O ATOM 1060 CB THR A 73 13.859 -12.433 14.630 1.00 7.63 C ATOM 1061 OG1 THR A 73 14.824 -13.478 14.693 1.00 9.24 O ATOM 1062 CG2 THR A 73 12.942 -12.841 13.475 1.00 8.11 C ATOM 0 H THR A 73 13.565 -9.844 13.148 1.00 6.07 H new ATOM 0 HA THR A 73 15.355 -10.998 15.147 1.00 7.12 H new ATOM 0 HB THR A 73 13.260 -12.255 15.523 1.00 7.63 H new ATOM 0 HG1 THR A 73 14.376 -14.325 14.897 1.00 9.24 H new ATOM 0 HG21 THR A 73 12.381 -13.733 13.753 1.00 8.11 H new ATOM 0 HG22 THR A 73 12.248 -12.029 13.257 1.00 8.11 H new ATOM 0 HG23 THR A 73 13.543 -13.051 12.590 1.00 8.11 H new ATOM 1070 N ARG A 74 14.953 -11.275 11.917 1.00 7.60 N ATOM 1071 CA ARG A 74 15.679 -11.412 10.666 1.00 8.65 C ATOM 1072 C ARG A 74 16.074 -10.035 10.129 1.00 8.52 C ATOM 1073 O ARG A 74 17.036 -9.913 9.370 1.00 9.57 O ATOM 1074 CB ARG A 74 14.837 -12.139 9.616 1.00 9.37 C ATOM 1075 CG ARG A 74 13.595 -11.323 9.250 1.00 8.94 C ATOM 1076 CD ARG A 74 12.317 -12.054 9.663 1.00 8.55 C ATOM 1077 NE ARG A 74 12.132 -13.263 8.828 1.00 9.79 N ATOM 1078 CZ ARG A 74 11.567 -13.257 7.614 1.00 10.67 C ATOM 1079 NH1 ARG A 74 11.128 -12.107 7.084 1.00 10.54 N ATOM 1080 NH2 ARG A 74 11.441 -14.401 6.928 1.00 11.87 N ATOM 0 H ARG A 74 13.949 -11.125 11.813 1.00 7.60 H new ATOM 0 HA ARG A 74 16.575 -11.999 10.866 1.00 8.65 H new ATOM 0 HB2 ARG A 74 15.436 -12.317 8.723 1.00 9.37 H new ATOM 0 HB3 ARG A 74 14.536 -13.115 9.997 1.00 9.37 H new ATOM 0 HG2 ARG A 74 13.637 -10.351 9.741 1.00 8.94 H new ATOM 0 HG3 ARG A 74 13.581 -11.137 8.176 1.00 8.94 H new ATOM 0 HD2 ARG A 74 12.372 -12.334 10.715 1.00 8.55 H new ATOM 0 HD3 ARG A 74 11.458 -11.392 9.554 1.00 8.55 H new ATOM 0 HE ARG A 74 12.455 -14.156 9.201 1.00 9.79 H new ATOM 0 HH11 ARG A 74 11.224 -11.236 7.605 1.00 10.54 H new ATOM 0 HH12 ARG A 74 10.698 -12.103 6.159 1.00 10.54 H new ATOM 0 HH21 ARG A 74 11.775 -15.277 7.331 1.00 11.87 H new ATOM 0 HH22 ARG A 74 11.011 -14.396 6.003 1.00 11.87 H new ATOM 1094 N SER A 75 15.314 -9.032 10.544 1.00 7.49 N ATOM 1095 CA SER A 75 15.573 -7.669 10.115 1.00 7.81 C ATOM 1096 C SER A 75 15.511 -6.721 11.314 1.00 7.25 C ATOM 1097 O SER A 75 15.436 -5.505 11.145 1.00 7.76 O ATOM 1098 CB SER A 75 14.576 -7.231 9.040 1.00 8.13 C ATOM 1099 OG SER A 75 15.186 -7.122 7.757 1.00 9.52 O ATOM 0 H SER A 75 14.518 -9.137 11.173 1.00 7.49 H new ATOM 0 HA SER A 75 16.573 -7.632 9.682 1.00 7.81 H new ATOM 0 HB2 SER A 75 13.757 -7.948 8.992 1.00 8.13 H new ATOM 0 HB3 SER A 75 14.142 -6.270 9.318 1.00 8.13 H new ATOM 0 HG SER A 75 14.516 -6.842 7.099 1.00 9.52 H new ATOM 1105 N MET A 76 15.544 -7.314 12.499 1.00 6.66 N ATOM 1106 CA MET A 76 15.493 -6.538 13.725 1.00 6.60 C ATOM 1107 C MET A 76 16.262 -5.224 13.576 1.00 7.35 C ATOM 1108 O MET A 76 15.712 -4.148 13.806 1.00 7.68 O ATOM 1109 CB MET A 76 16.094 -7.354 14.872 1.00 6.91 C ATOM 1110 CG MET A 76 16.508 -6.447 16.032 1.00 7.10 C ATOM 1111 SD MET A 76 17.182 -7.427 17.363 1.00 8.28 S ATOM 1112 CE MET A 76 18.570 -6.407 17.829 1.00 9.07 C ATOM 0 H MET A 76 15.605 -8.323 12.635 1.00 6.66 H new ATOM 0 HA MET A 76 14.450 -6.304 13.941 1.00 6.60 H new ATOM 0 HB2 MET A 76 15.367 -8.088 15.221 1.00 6.91 H new ATOM 0 HB3 MET A 76 16.960 -7.909 14.513 1.00 6.91 H new ATOM 0 HG2 MET A 76 17.248 -5.723 15.692 1.00 7.10 H new ATOM 0 HG3 MET A 76 15.647 -5.880 16.387 1.00 7.10 H new ATOM 0 HE1 MET A 76 19.105 -6.876 18.655 1.00 9.07 H new ATOM 0 HE2 MET A 76 19.242 -6.295 16.978 1.00 9.07 H new ATOM 0 HE3 MET A 76 18.212 -5.425 18.140 1.00 9.07 H new ATOM 1122 N GLY A 77 17.524 -5.354 13.191 1.00 7.94 N ATOM 1123 CA GLY A 77 18.374 -4.191 13.008 1.00 8.96 C ATOM 1124 C GLY A 77 19.792 -4.604 12.610 1.00 9.66 C ATOM 1125 O GLY A 77 20.404 -3.982 11.744 1.00 10.71 O ATOM 0 H GLY A 77 17.977 -6.248 13.001 1.00 7.94 H new ATOM 0 HA2 GLY A 77 17.951 -3.544 12.239 1.00 8.96 H new ATOM 0 HA3 GLY A 77 18.406 -3.611 13.930 1.00 8.96 H new ATOM 1129 N LEU A 78 20.272 -5.653 13.262 1.00 9.30 N ATOM 1130 CA LEU A 78 21.606 -6.158 12.986 1.00 10.11 C ATOM 1131 C LEU A 78 21.501 -7.545 12.348 1.00 10.31 C ATOM 1132 O LEU A 78 22.152 -7.820 11.342 1.00 11.33 O ATOM 1133 CB LEU A 78 22.463 -6.128 14.254 1.00 10.23 C ATOM 1134 CG LEU A 78 23.510 -7.236 14.383 1.00 10.85 C ATOM 1135 CD1 LEU A 78 22.874 -8.534 14.884 1.00 10.44 C ATOM 1136 CD2 LEU A 78 24.260 -7.438 13.065 1.00 11.88 C ATOM 0 H LEU A 78 19.761 -6.167 13.980 1.00 9.30 H new ATOM 0 HA LEU A 78 22.115 -5.515 12.268 1.00 10.11 H new ATOM 0 HB2 LEU A 78 22.973 -5.166 14.301 1.00 10.23 H new ATOM 0 HB3 LEU A 78 21.800 -6.180 15.118 1.00 10.23 H new ATOM 0 HG LEU A 78 24.244 -6.928 15.127 1.00 10.85 H new ATOM 0 HD11 LEU A 78 23.639 -9.306 14.967 1.00 10.44 H new ATOM 0 HD12 LEU A 78 22.422 -8.364 15.861 1.00 10.44 H new ATOM 0 HD13 LEU A 78 22.107 -8.858 14.181 1.00 10.44 H new ATOM 0 HD21 LEU A 78 24.998 -8.231 13.184 1.00 11.88 H new ATOM 0 HD22 LEU A 78 23.553 -7.715 12.283 1.00 11.88 H new ATOM 0 HD23 LEU A 78 24.764 -6.512 12.787 1.00 11.88 H new ATOM 1148 N ALA A 79 20.676 -8.381 12.961 1.00 9.63 N ATOM 1149 CA ALA A 79 20.477 -9.733 12.465 1.00 10.22 C ATOM 1150 C ALA A 79 20.430 -9.709 10.936 1.00 10.89 C ATOM 1151 O ALA A 79 20.852 -10.663 10.283 1.00 11.87 O ATOM 1152 CB ALA A 79 19.204 -10.319 13.079 1.00 9.90 C ATOM 0 H ALA A 79 20.138 -8.149 13.796 1.00 9.63 H new ATOM 0 HA ALA A 79 21.307 -10.376 12.759 1.00 10.22 H new ATOM 0 HB1 ALA A 79 19.054 -11.333 12.708 1.00 9.90 H new ATOM 0 HB2 ALA A 79 19.300 -10.341 14.165 1.00 9.90 H new ATOM 0 HB3 ALA A 79 18.349 -9.701 12.803 1.00 9.90 H new ATOM 1158 N TYR A 80 19.912 -8.609 10.409 1.00 10.61 N ATOM 1159 CA TYR A 80 19.805 -8.449 8.969 1.00 11.51 C ATOM 1160 C TYR A 80 21.160 -8.655 8.291 1.00 12.61 C ATOM 1161 O TYR A 80 22.185 -8.766 8.964 1.00 12.99 O ATOM 1162 CB TYR A 80 19.346 -7.007 8.738 1.00 11.36 C ATOM 1163 CG TYR A 80 20.493 -6.000 8.628 1.00 12.27 C ATOM 1164 CD1 TYR A 80 21.120 -5.541 9.769 1.00 12.48 C ATOM 1165 CD2 TYR A 80 20.899 -5.549 7.389 1.00 13.28 C ATOM 1166 CE1 TYR A 80 22.199 -4.593 9.666 1.00 13.69 C ATOM 1167 CE2 TYR A 80 21.978 -4.601 7.286 1.00 14.40 C ATOM 1168 CZ TYR A 80 22.575 -4.170 8.430 1.00 14.53 C ATOM 1169 OH TYR A 80 23.594 -3.275 8.332 1.00 15.83 O ATOM 0 H TYR A 80 19.562 -7.820 10.953 1.00 10.61 H new ATOM 0 HA TYR A 80 19.112 -9.181 8.553 1.00 11.51 H new ATOM 0 HB2 TYR A 80 18.752 -6.967 7.825 1.00 11.36 H new ATOM 0 HB3 TYR A 80 18.692 -6.709 9.557 1.00 11.36 H new ATOM 0 HD1 TYR A 80 20.801 -5.893 10.739 1.00 12.48 H new ATOM 0 HD2 TYR A 80 20.408 -5.907 6.496 1.00 13.28 H new ATOM 0 HE1 TYR A 80 22.698 -4.226 10.551 1.00 13.69 H new ATOM 0 HE2 TYR A 80 22.306 -4.240 6.322 1.00 14.40 H new ATOM 0 HH TYR A 80 23.754 -3.064 7.389 1.00 15.83 H new TER 1179 TYR A 80 HETATM 1180 FE1 SF4 A 81 -6.197 0.833 -1.689 1.00 0.47 FE HETATM 1181 FE2 SF4 A 81 -7.204 1.932 0.485 1.00 0.46 FE HETATM 1182 FE3 SF4 A 81 -4.441 1.200 0.525 1.00 0.55 FE HETATM 1183 FE4 SF4 A 81 -6.460 -0.798 0.552 1.00 0.58 FE HETATM 1184 S1 SF4 A 81 -6.146 0.717 2.144 1.00 0.57 S HETATM 1185 S2 SF4 A 81 -4.708 -0.548 -0.818 1.00 0.64 S HETATM 1186 S3 SF4 A 81 -8.141 0.238 -0.797 1.00 0.49 S HETATM 1187 S4 SF4 A 81 -5.596 2.932 -0.675 1.00 0.48 S HETATM 1188 FE1 SF4 A 82 7.552 3.394 6.334 1.00 0.80 FE HETATM 1189 FE2 SF4 A 82 6.138 5.234 7.584 1.00 0.72 FE HETATM 1190 FE3 SF4 A 82 4.907 2.810 6.765 1.00 0.77 FE HETATM 1191 FE4 SF4 A 82 5.547 4.854 4.882 1.00 0.74 FE HETATM 1192 S1 SF4 A 82 4.116 4.932 6.578 1.00 0.84 S HETATM 1193 S2 SF4 A 82 5.962 2.492 4.836 1.00 0.99 S HETATM 1194 S3 SF4 A 82 7.575 5.515 5.677 1.00 0.74 S HETATM 1195 S4 SF4 A 82 6.600 3.224 8.406 1.00 0.76 S