USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=20 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 5 LYS NZ :NH3+ -128:sc= 1.25 (180deg=-0.892) USER MOD Set 1.2: A 7 TYR OH : rot 30:sc= -1.65 USER MOD Single : A 1 SER N :NH3+ -116:sc= 0.16 (180deg=0) USER MOD Single : A 1 SER OG : rot -152:sc= -0.0799 USER MOD Single : A 2 HIS : no HD1:sc= -0.997 K(o=-1,f=-0.28) USER MOD Single : A 3 SER OG : rot -23:sc= 0.853 USER MOD Single : A 9 THR OG1 : rot 21:sc= -0.566 USER MOD Single : A 14 THR OG1 : rot -45:sc= 0.38 USER MOD Single : A 15 GLN : amide:sc= -2.52! K(o=-2.5!,f=-3.6) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot -178:sc= -0.148 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -1.29 K(o=-1.3,f=-7!) USER MOD Single : A 40 SER OG : rot 143:sc= 0.0256 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.288 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot -46:sc= 0.463 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -50:sc= 0.444 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot -90:sc= -0.172 USER MOD Single : A 73 THR OG1 : rot -21:sc= 0.291 USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 76 MET CE :methyl -159:sc= -0.0155 (180deg=-0.197) USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.414 -2.830 10.335 1.00 5.61 N ATOM 2 CA SER A 1 -5.813 -4.110 10.003 1.00 4.96 C ATOM 3 C SER A 1 -4.293 -4.033 10.167 1.00 4.00 C ATOM 4 O SER A 1 -3.749 -2.966 10.446 1.00 4.13 O ATOM 5 CB SER A 1 -6.172 -4.533 8.577 1.00 5.60 C ATOM 6 OG SER A 1 -5.339 -3.905 7.607 1.00 6.16 O ATOM 0 H1 SER A 1 -7.025 -2.939 11.170 1.00 5.61 H new ATOM 0 H2 SER A 1 -5.665 -2.138 10.542 1.00 5.61 H new ATOM 0 H3 SER A 1 -6.983 -2.495 9.531 1.00 5.61 H new ATOM 0 HA SER A 1 -6.208 -4.861 10.687 1.00 4.96 H new ATOM 0 HB2 SER A 1 -6.081 -5.615 8.486 1.00 5.60 H new ATOM 0 HB3 SER A 1 -7.214 -4.283 8.376 1.00 5.60 H new ATOM 0 HG SER A 1 -5.827 -3.823 6.761 1.00 6.16 H new ATOM 12 N HIS A 2 -3.652 -5.178 9.986 1.00 3.63 N ATOM 13 CA HIS A 2 -2.206 -5.253 10.112 1.00 2.90 C ATOM 14 C HIS A 2 -1.596 -5.670 8.771 1.00 2.49 C ATOM 15 O HIS A 2 -2.320 -5.924 7.809 1.00 2.90 O ATOM 16 CB HIS A 2 -1.808 -6.185 11.258 1.00 3.23 C ATOM 17 CG HIS A 2 -2.271 -7.611 11.081 1.00 4.06 C ATOM 18 ND1 HIS A 2 -2.368 -8.504 12.135 1.00 4.80 N ATOM 19 CD2 HIS A 2 -2.664 -8.288 9.965 1.00 5.17 C ATOM 20 CE1 HIS A 2 -2.800 -9.663 11.661 1.00 5.89 C ATOM 21 NE2 HIS A 2 -2.982 -9.528 10.316 1.00 6.19 N ATOM 0 H HIS A 2 -4.107 -6.061 9.753 1.00 3.63 H new ATOM 0 HA HIS A 2 -1.808 -4.270 10.365 1.00 2.90 H new ATOM 0 HB2 HIS A 2 -0.723 -6.176 11.359 1.00 3.23 H new ATOM 0 HB3 HIS A 2 -2.218 -5.794 12.189 1.00 3.23 H new ATOM 0 HD2 HIS A 2 -2.709 -7.884 8.964 1.00 5.17 H new ATOM 0 HE1 HIS A 2 -2.977 -10.558 12.239 1.00 5.89 H new ATOM 0 HE2 HIS A 2 -3.309 -10.259 9.684 1.00 6.19 H new ATOM 29 N SER A 3 -0.273 -5.727 8.751 1.00 1.93 N ATOM 30 CA SER A 3 0.442 -6.108 7.546 1.00 1.67 C ATOM 31 C SER A 3 0.112 -5.135 6.413 1.00 1.58 C ATOM 32 O SER A 3 -0.957 -4.528 6.402 1.00 1.99 O ATOM 33 CB SER A 3 0.100 -7.541 7.132 1.00 2.10 C ATOM 34 OG SER A 3 -1.159 -7.619 6.468 1.00 2.83 O ATOM 0 H SER A 3 0.323 -5.515 9.551 1.00 1.93 H new ATOM 0 HA SER A 3 1.511 -6.065 7.754 1.00 1.67 H new ATOM 0 HB2 SER A 3 0.881 -7.925 6.475 1.00 2.10 H new ATOM 0 HB3 SER A 3 0.084 -8.180 8.015 1.00 2.10 H new ATOM 0 HG SER A 3 -1.710 -6.849 6.720 1.00 2.83 H new ATOM 40 N VAL A 4 1.050 -5.017 5.484 1.00 1.41 N ATOM 41 CA VAL A 4 0.871 -4.128 4.348 1.00 1.34 C ATOM 42 C VAL A 4 1.500 -4.764 3.106 1.00 1.49 C ATOM 43 O VAL A 4 0.825 -4.958 2.096 1.00 2.83 O ATOM 44 CB VAL A 4 1.448 -2.748 4.669 1.00 1.36 C ATOM 45 CG1 VAL A 4 1.378 -1.828 3.449 1.00 2.46 C ATOM 46 CG2 VAL A 4 0.734 -2.122 5.869 1.00 2.54 C ATOM 0 H VAL A 4 1.936 -5.522 5.495 1.00 1.41 H new ATOM 0 HA VAL A 4 -0.189 -3.983 4.139 1.00 1.34 H new ATOM 0 HB VAL A 4 2.498 -2.876 4.932 1.00 1.36 H new ATOM 0 HG11 VAL A 4 1.794 -0.853 3.704 1.00 2.46 H new ATOM 0 HG12 VAL A 4 1.951 -2.265 2.631 1.00 2.46 H new ATOM 0 HG13 VAL A 4 0.339 -1.709 3.142 1.00 2.46 H new ATOM 0 HG21 VAL A 4 1.163 -1.142 6.077 1.00 2.54 H new ATOM 0 HG22 VAL A 4 -0.327 -2.014 5.645 1.00 2.54 H new ATOM 0 HG23 VAL A 4 0.857 -2.764 6.741 1.00 2.54 H new ATOM 56 N LYS A 5 2.784 -5.069 3.221 1.00 0.86 N ATOM 57 CA LYS A 5 3.509 -5.679 2.120 1.00 0.86 C ATOM 58 C LYS A 5 3.148 -4.961 0.817 1.00 0.99 C ATOM 59 O LYS A 5 2.538 -3.893 0.842 1.00 1.41 O ATOM 60 CB LYS A 5 3.256 -7.188 2.081 1.00 0.99 C ATOM 61 CG LYS A 5 4.532 -7.947 1.710 1.00 1.59 C ATOM 62 CD LYS A 5 4.200 -9.308 1.095 1.00 2.42 C ATOM 63 CE LYS A 5 3.537 -9.144 -0.274 1.00 3.36 C ATOM 64 NZ LYS A 5 3.672 -10.387 -1.068 1.00 4.34 N ATOM 0 H LYS A 5 3.341 -4.905 4.060 1.00 0.86 H new ATOM 0 HA LYS A 5 4.584 -5.563 2.262 1.00 0.86 H new ATOM 0 HB2 LYS A 5 2.897 -7.526 3.053 1.00 0.99 H new ATOM 0 HB3 LYS A 5 2.472 -7.411 1.357 1.00 0.99 H new ATOM 0 HG2 LYS A 5 5.118 -7.358 1.004 1.00 1.59 H new ATOM 0 HG3 LYS A 5 5.148 -8.086 2.598 1.00 1.59 H new ATOM 0 HD2 LYS A 5 5.111 -9.897 0.993 1.00 2.42 H new ATOM 0 HD3 LYS A 5 3.536 -9.860 1.761 1.00 2.42 H new ATOM 0 HE2 LYS A 5 2.482 -8.899 -0.147 1.00 3.36 H new ATOM 0 HE3 LYS A 5 3.995 -8.312 -0.809 1.00 3.36 H new ATOM 0 HZ1 LYS A 5 4.071 -10.161 -2.002 1.00 4.34 H new ATOM 0 HZ2 LYS A 5 4.304 -11.048 -0.573 1.00 4.34 H new ATOM 0 HZ3 LYS A 5 2.737 -10.826 -1.188 1.00 4.34 H new ATOM 78 N ILE A 6 3.540 -5.576 -0.288 1.00 1.04 N ATOM 79 CA ILE A 6 3.266 -5.009 -1.598 1.00 1.17 C ATOM 80 C ILE A 6 2.254 -5.894 -2.329 1.00 1.03 C ATOM 81 O ILE A 6 2.575 -6.491 -3.356 1.00 1.61 O ATOM 82 CB ILE A 6 4.568 -4.794 -2.372 1.00 1.54 C ATOM 83 CG1 ILE A 6 5.530 -3.898 -1.590 1.00 1.82 C ATOM 84 CG2 ILE A 6 4.288 -4.249 -3.774 1.00 2.00 C ATOM 85 CD1 ILE A 6 6.738 -4.692 -1.093 1.00 1.74 C ATOM 0 H ILE A 6 4.045 -6.462 -0.304 1.00 1.04 H new ATOM 0 HA ILE A 6 2.815 -4.022 -1.500 1.00 1.17 H new ATOM 0 HB ILE A 6 5.057 -5.761 -2.494 1.00 1.54 H new ATOM 0 HG12 ILE A 6 5.866 -3.078 -2.225 1.00 1.82 H new ATOM 0 HG13 ILE A 6 5.010 -3.452 -0.742 1.00 1.82 H new ATOM 0 HG21 ILE A 6 5.230 -4.105 -4.303 1.00 2.00 H new ATOM 0 HG22 ILE A 6 3.668 -4.958 -4.323 1.00 2.00 H new ATOM 0 HG23 ILE A 6 3.766 -3.295 -3.696 1.00 2.00 H new ATOM 0 HD11 ILE A 6 7.406 -4.031 -0.540 1.00 1.74 H new ATOM 0 HD12 ILE A 6 6.401 -5.496 -0.439 1.00 1.74 H new ATOM 0 HD13 ILE A 6 7.270 -5.116 -1.945 1.00 1.74 H new ATOM 97 N TYR A 7 1.053 -5.948 -1.773 1.00 0.74 N ATOM 98 CA TYR A 7 -0.008 -6.749 -2.360 1.00 0.55 C ATOM 99 C TYR A 7 -0.911 -5.894 -3.252 1.00 0.45 C ATOM 100 O TYR A 7 -0.885 -4.667 -3.172 1.00 0.50 O ATOM 101 CB TYR A 7 -0.830 -7.286 -1.186 1.00 0.55 C ATOM 102 CG TYR A 7 -0.205 -8.498 -0.492 1.00 0.73 C ATOM 103 CD1 TYR A 7 0.174 -9.598 -1.233 1.00 1.86 C ATOM 104 CD2 TYR A 7 -0.021 -8.490 0.875 1.00 1.94 C ATOM 105 CE1 TYR A 7 0.762 -10.739 -0.580 1.00 2.03 C ATOM 106 CE2 TYR A 7 0.566 -9.631 1.529 1.00 2.06 C ATOM 107 CZ TYR A 7 0.929 -10.699 0.769 1.00 1.28 C ATOM 108 OH TYR A 7 1.484 -11.777 1.386 1.00 1.57 O ATOM 0 H TYR A 7 0.791 -5.450 -0.922 1.00 0.74 H new ATOM 0 HA TYR A 7 0.409 -7.545 -2.977 1.00 0.55 H new ATOM 0 HB2 TYR A 7 -0.963 -6.489 -0.454 1.00 0.55 H new ATOM 0 HB3 TYR A 7 -1.823 -7.558 -1.545 1.00 0.55 H new ATOM 0 HD1 TYR A 7 0.030 -9.604 -2.303 1.00 1.86 H new ATOM 0 HD2 TYR A 7 -0.317 -7.628 1.455 1.00 1.94 H new ATOM 0 HE1 TYR A 7 1.063 -11.606 -1.149 1.00 2.03 H new ATOM 0 HE2 TYR A 7 0.715 -9.638 2.599 1.00 2.06 H new ATOM 0 HH TYR A 7 2.102 -12.224 0.771 1.00 1.57 H new ATOM 118 N ASP A 8 -1.688 -6.577 -4.079 1.00 0.38 N ATOM 119 CA ASP A 8 -2.598 -5.896 -4.984 1.00 0.35 C ATOM 120 C ASP A 8 -3.927 -5.640 -4.268 1.00 0.41 C ATOM 121 O ASP A 8 -4.994 -5.839 -4.845 1.00 0.56 O ATOM 122 CB ASP A 8 -2.885 -6.748 -6.222 1.00 0.42 C ATOM 123 CG ASP A 8 -3.139 -8.231 -5.942 1.00 0.82 C ATOM 124 OD1 ASP A 8 -2.144 -8.987 -5.940 1.00 2.25 O ATOM 125 OD2 ASP A 8 -4.324 -8.574 -5.736 1.00 1.44 O ATOM 0 H ASP A 8 -1.706 -7.595 -4.142 1.00 0.38 H new ATOM 0 HA ASP A 8 -2.130 -4.960 -5.291 1.00 0.35 H new ATOM 0 HB2 ASP A 8 -3.755 -6.336 -6.734 1.00 0.42 H new ATOM 0 HB3 ASP A 8 -2.041 -6.662 -6.907 1.00 0.42 H new ATOM 130 N THR A 9 -3.816 -5.203 -3.023 1.00 0.45 N ATOM 131 CA THR A 9 -4.994 -4.918 -2.222 1.00 0.54 C ATOM 132 C THR A 9 -5.296 -3.418 -2.233 1.00 0.45 C ATOM 133 O THR A 9 -4.745 -2.665 -1.431 1.00 0.44 O ATOM 134 CB THR A 9 -4.762 -5.482 -0.820 1.00 0.70 C ATOM 135 OG1 THR A 9 -5.987 -5.229 -0.136 1.00 0.89 O ATOM 136 CG2 THR A 9 -3.723 -4.680 -0.032 1.00 0.78 C ATOM 0 H THR A 9 -2.928 -5.039 -2.549 1.00 0.45 H new ATOM 0 HA THR A 9 -5.880 -5.399 -2.637 1.00 0.54 H new ATOM 0 HB THR A 9 -4.440 -6.520 -0.895 1.00 0.70 H new ATOM 0 HG1 THR A 9 -6.705 -5.097 -0.789 1.00 0.89 H new ATOM 0 HG21 THR A 9 -3.595 -5.122 0.956 1.00 0.78 H new ATOM 0 HG22 THR A 9 -2.771 -4.697 -0.563 1.00 0.78 H new ATOM 0 HG23 THR A 9 -4.062 -3.649 0.072 1.00 0.78 H new ATOM 144 N CYS A 10 -6.170 -3.028 -3.149 1.00 0.48 N ATOM 145 CA CYS A 10 -6.551 -1.631 -3.273 1.00 0.48 C ATOM 146 C CYS A 10 -7.961 -1.569 -3.867 1.00 0.61 C ATOM 147 O CYS A 10 -8.405 -2.512 -4.520 1.00 0.71 O ATOM 148 CB CYS A 10 -5.544 -0.843 -4.112 1.00 0.42 C ATOM 149 SG CYS A 10 -5.571 0.967 -3.842 1.00 0.54 S ATOM 0 H CYS A 10 -6.625 -3.655 -3.812 1.00 0.48 H new ATOM 0 HA CYS A 10 -6.551 -1.162 -2.289 1.00 0.48 H new ATOM 0 HB2 CYS A 10 -4.542 -1.214 -3.895 1.00 0.42 H new ATOM 0 HB3 CYS A 10 -5.736 -1.042 -5.166 1.00 0.42 H new ATOM 154 N ILE A 11 -8.623 -0.449 -3.619 1.00 0.94 N ATOM 155 CA ILE A 11 -9.972 -0.251 -4.121 1.00 1.12 C ATOM 156 C ILE A 11 -10.094 1.159 -4.701 1.00 1.22 C ATOM 157 O ILE A 11 -10.685 1.349 -5.764 1.00 1.51 O ATOM 158 CB ILE A 11 -11.000 -0.558 -3.031 1.00 1.17 C ATOM 159 CG1 ILE A 11 -10.864 0.416 -1.859 1.00 1.17 C ATOM 160 CG2 ILE A 11 -10.900 -2.017 -2.579 1.00 1.12 C ATOM 161 CD1 ILE A 11 -11.832 1.591 -2.008 1.00 1.65 C ATOM 0 H ILE A 11 -8.251 0.331 -3.077 1.00 0.94 H new ATOM 0 HA ILE A 11 -10.183 -0.949 -4.931 1.00 1.12 H new ATOM 0 HB ILE A 11 -11.996 -0.418 -3.451 1.00 1.17 H new ATOM 0 HG12 ILE A 11 -11.061 -0.106 -0.923 1.00 1.17 H new ATOM 0 HG13 ILE A 11 -9.841 0.788 -1.807 1.00 1.17 H new ATOM 0 HG21 ILE A 11 -11.642 -2.209 -1.804 1.00 1.12 H new ATOM 0 HG22 ILE A 11 -11.084 -2.675 -3.429 1.00 1.12 H new ATOM 0 HG23 ILE A 11 -9.903 -2.208 -2.182 1.00 1.12 H new ATOM 0 HD11 ILE A 11 -11.715 2.268 -1.162 1.00 1.65 H new ATOM 0 HD12 ILE A 11 -11.616 2.125 -2.933 1.00 1.65 H new ATOM 0 HD13 ILE A 11 -12.856 1.218 -2.035 1.00 1.65 H new ATOM 173 N GLY A 12 -9.526 2.113 -3.979 1.00 1.12 N ATOM 174 CA GLY A 12 -9.563 3.501 -4.409 1.00 1.27 C ATOM 175 C GLY A 12 -9.837 4.433 -3.227 1.00 1.24 C ATOM 176 O GLY A 12 -10.637 5.361 -3.336 1.00 1.41 O ATOM 0 H GLY A 12 -9.037 1.953 -3.098 1.00 1.12 H new ATOM 0 HA2 GLY A 12 -8.614 3.767 -4.874 1.00 1.27 H new ATOM 0 HA3 GLY A 12 -10.336 3.631 -5.166 1.00 1.27 H new ATOM 180 N CYS A 13 -9.156 4.155 -2.125 1.00 1.19 N ATOM 181 CA CYS A 13 -9.314 4.958 -0.924 1.00 1.19 C ATOM 182 C CYS A 13 -8.031 5.762 -0.710 1.00 1.28 C ATOM 183 O CYS A 13 -6.979 5.411 -1.241 1.00 1.51 O ATOM 184 CB CYS A 13 -9.658 4.095 0.292 1.00 1.07 C ATOM 185 SG CYS A 13 -8.260 3.782 1.430 1.00 0.86 S ATOM 0 H CYS A 13 -8.493 3.385 -2.038 1.00 1.19 H new ATOM 0 HA CYS A 13 -10.152 5.643 -1.049 1.00 1.19 H new ATOM 0 HB2 CYS A 13 -10.460 4.580 0.849 1.00 1.07 H new ATOM 0 HB3 CYS A 13 -10.045 3.138 -0.057 1.00 1.07 H new ATOM 190 N THR A 14 -8.160 6.825 0.070 1.00 1.34 N ATOM 191 CA THR A 14 -7.024 7.682 0.362 1.00 1.47 C ATOM 192 C THR A 14 -6.432 7.336 1.730 1.00 1.23 C ATOM 193 O THR A 14 -6.194 8.223 2.549 1.00 1.77 O ATOM 194 CB THR A 14 -7.486 9.136 0.249 1.00 1.90 C ATOM 195 OG1 THR A 14 -6.354 9.894 0.668 1.00 2.73 O ATOM 196 CG2 THR A 14 -8.569 9.487 1.271 1.00 3.20 C ATOM 0 H THR A 14 -9.035 7.112 0.509 1.00 1.34 H new ATOM 0 HA THR A 14 -6.217 7.527 -0.354 1.00 1.47 H new ATOM 0 HB THR A 14 -7.863 9.320 -0.757 1.00 1.90 H new ATOM 0 HG1 THR A 14 -5.975 9.495 1.479 1.00 2.73 H new ATOM 0 HG21 THR A 14 -8.861 10.530 1.148 1.00 3.20 H new ATOM 0 HG22 THR A 14 -9.437 8.846 1.116 1.00 3.20 H new ATOM 0 HG23 THR A 14 -8.181 9.335 2.278 1.00 3.20 H new ATOM 204 N GLN A 15 -6.212 6.046 1.935 1.00 0.74 N ATOM 205 CA GLN A 15 -5.654 5.573 3.190 1.00 0.65 C ATOM 206 C GLN A 15 -4.429 4.694 2.929 1.00 0.75 C ATOM 207 O GLN A 15 -4.420 3.899 1.990 1.00 2.00 O ATOM 208 CB GLN A 15 -6.704 4.819 4.008 1.00 0.63 C ATOM 209 CG GLN A 15 -6.461 3.310 3.955 1.00 0.60 C ATOM 210 CD GLN A 15 -7.642 2.542 4.555 1.00 0.64 C ATOM 211 OE1 GLN A 15 -8.635 3.111 4.975 1.00 0.79 O ATOM 212 NE2 GLN A 15 -7.478 1.223 4.570 1.00 0.67 N ATOM 0 H GLN A 15 -6.410 5.314 1.253 1.00 0.74 H new ATOM 0 HA GLN A 15 -5.339 6.438 3.773 1.00 0.65 H new ATOM 0 HB2 GLN A 15 -6.677 5.159 5.043 1.00 0.63 H new ATOM 0 HB3 GLN A 15 -7.699 5.044 3.625 1.00 0.63 H new ATOM 0 HG2 GLN A 15 -6.308 2.999 2.922 1.00 0.60 H new ATOM 0 HG3 GLN A 15 -5.549 3.066 4.500 1.00 0.60 H new ATOM 0 HE21 GLN A 15 -6.620 0.811 4.202 1.00 0.67 H new ATOM 0 HE22 GLN A 15 -8.210 0.622 4.950 1.00 0.67 H new ATOM 221 N CYS A 16 -3.424 4.868 3.774 1.00 0.97 N ATOM 222 CA CYS A 16 -2.196 4.101 3.645 1.00 0.74 C ATOM 223 C CYS A 16 -1.292 4.808 2.635 1.00 0.69 C ATOM 224 O CYS A 16 -0.107 5.018 2.896 1.00 1.02 O ATOM 225 CB CYS A 16 -2.475 2.650 3.246 1.00 0.61 C ATOM 226 SG CYS A 16 -2.220 2.282 1.471 1.00 0.67 S ATOM 0 H CYS A 16 -3.434 5.529 4.551 1.00 0.97 H new ATOM 0 HA CYS A 16 -1.691 4.052 4.610 1.00 0.74 H new ATOM 0 HB2 CYS A 16 -1.832 1.996 3.835 1.00 0.61 H new ATOM 0 HB3 CYS A 16 -3.504 2.407 3.509 1.00 0.61 H new ATOM 231 N VAL A 17 -1.883 5.155 1.501 1.00 0.66 N ATOM 232 CA VAL A 17 -1.145 5.834 0.449 1.00 0.74 C ATOM 233 C VAL A 17 -1.059 7.327 0.775 1.00 0.77 C ATOM 234 O VAL A 17 -0.541 8.110 -0.019 1.00 0.98 O ATOM 235 CB VAL A 17 -1.792 5.556 -0.908 1.00 0.85 C ATOM 236 CG1 VAL A 17 -0.856 5.948 -2.053 1.00 1.08 C ATOM 237 CG2 VAL A 17 -2.215 4.089 -1.023 1.00 1.14 C ATOM 0 H VAL A 17 -2.865 4.979 1.288 1.00 0.66 H new ATOM 0 HA VAL A 17 -0.125 5.453 0.392 1.00 0.74 H new ATOM 0 HB VAL A 17 -2.689 6.171 -0.984 1.00 0.85 H new ATOM 0 HG11 VAL A 17 -1.341 5.740 -3.007 1.00 1.08 H new ATOM 0 HG12 VAL A 17 -0.626 7.011 -1.987 1.00 1.08 H new ATOM 0 HG13 VAL A 17 0.067 5.372 -1.982 1.00 1.08 H new ATOM 0 HG21 VAL A 17 -2.672 3.918 -1.997 1.00 1.14 H new ATOM 0 HG22 VAL A 17 -1.340 3.448 -0.915 1.00 1.14 H new ATOM 0 HG23 VAL A 17 -2.934 3.855 -0.238 1.00 1.14 H new ATOM 247 N ARG A 18 -1.573 7.675 1.945 1.00 0.66 N ATOM 248 CA ARG A 18 -1.561 9.060 2.386 1.00 0.75 C ATOM 249 C ARG A 18 -0.967 9.165 3.793 1.00 0.56 C ATOM 250 O ARG A 18 -0.102 10.002 4.045 1.00 0.54 O ATOM 251 CB ARG A 18 -2.973 9.650 2.391 1.00 1.03 C ATOM 252 CG ARG A 18 -3.124 10.718 1.306 1.00 1.33 C ATOM 253 CD ARG A 18 -3.231 10.080 -0.081 1.00 1.49 C ATOM 254 NE ARG A 18 -2.449 10.865 -1.061 1.00 1.65 N ATOM 255 CZ ARG A 18 -2.910 11.956 -1.689 1.00 1.72 C ATOM 256 NH1 ARG A 18 -4.151 12.397 -1.442 1.00 2.49 N ATOM 257 NH2 ARG A 18 -2.129 12.605 -2.563 1.00 1.86 N ATOM 0 H ARG A 18 -2.001 7.022 2.602 1.00 0.66 H new ATOM 0 HA ARG A 18 -0.946 9.625 1.685 1.00 0.75 H new ATOM 0 HB2 ARG A 18 -3.703 8.857 2.230 1.00 1.03 H new ATOM 0 HB3 ARG A 18 -3.186 10.086 3.367 1.00 1.03 H new ATOM 0 HG2 ARG A 18 -4.012 11.319 1.503 1.00 1.33 H new ATOM 0 HG3 ARG A 18 -2.269 11.394 1.334 1.00 1.33 H new ATOM 0 HD2 ARG A 18 -2.863 9.054 -0.048 1.00 1.49 H new ATOM 0 HD3 ARG A 18 -4.275 10.034 -0.390 1.00 1.49 H new ATOM 0 HE ARG A 18 -1.500 10.557 -1.272 1.00 1.65 H new ATOM 0 HH11 ARG A 18 -4.745 11.903 -0.776 1.00 2.49 H new ATOM 0 HH12 ARG A 18 -4.502 13.227 -1.920 1.00 2.49 H new ATOM 0 HH21 ARG A 18 -1.184 12.269 -2.750 1.00 1.86 H new ATOM 0 HH22 ARG A 18 -2.479 13.435 -3.041 1.00 1.86 H new ATOM 271 N ALA A 19 -1.455 8.302 4.672 1.00 0.59 N ATOM 272 CA ALA A 19 -0.984 8.286 6.046 1.00 0.71 C ATOM 273 C ALA A 19 0.537 8.455 6.061 1.00 0.95 C ATOM 274 O ALA A 19 1.052 9.417 6.628 1.00 2.64 O ATOM 275 CB ALA A 19 -1.433 6.991 6.725 1.00 0.79 C ATOM 0 H ALA A 19 -2.172 7.609 4.459 1.00 0.59 H new ATOM 0 HA ALA A 19 -1.414 9.115 6.609 1.00 0.71 H new ATOM 0 HB1 ALA A 19 -1.079 6.979 7.756 1.00 0.79 H new ATOM 0 HB2 ALA A 19 -2.521 6.933 6.714 1.00 0.79 H new ATOM 0 HB3 ALA A 19 -1.019 6.137 6.190 1.00 0.79 H new ATOM 281 N CYS A 20 1.212 7.505 5.431 1.00 1.04 N ATOM 282 CA CYS A 20 2.663 7.536 5.365 1.00 0.80 C ATOM 283 C CYS A 20 3.101 8.979 5.110 1.00 0.98 C ATOM 284 O CYS A 20 2.816 9.540 4.052 1.00 1.17 O ATOM 285 CB CYS A 20 3.202 6.579 4.301 1.00 0.75 C ATOM 286 SG CYS A 20 5.027 6.500 4.193 1.00 0.83 S ATOM 0 H CYS A 20 0.781 6.709 4.962 1.00 1.04 H new ATOM 0 HA CYS A 20 3.080 7.193 6.312 1.00 0.80 H new ATOM 0 HB2 CYS A 20 2.821 5.579 4.506 1.00 0.75 H new ATOM 0 HB3 CYS A 20 2.807 6.878 3.330 1.00 0.75 H new ATOM 291 N PRO A 21 3.804 9.555 6.121 1.00 1.03 N ATOM 292 CA PRO A 21 4.284 10.922 6.016 1.00 1.31 C ATOM 293 C PRO A 21 5.493 11.009 5.081 1.00 1.33 C ATOM 294 O PRO A 21 5.617 11.958 4.309 1.00 1.71 O ATOM 295 CB PRO A 21 4.606 11.337 7.443 1.00 1.41 C ATOM 296 CG PRO A 21 4.737 10.045 8.232 1.00 1.16 C ATOM 297 CD PRO A 21 4.160 8.921 7.388 1.00 0.93 C ATOM 0 HA PRO A 21 3.547 11.594 5.577 1.00 1.31 H new ATOM 0 HB2 PRO A 21 5.530 11.915 7.483 1.00 1.41 H new ATOM 0 HB3 PRO A 21 3.818 11.968 7.854 1.00 1.41 H new ATOM 0 HG2 PRO A 21 5.782 9.847 8.468 1.00 1.16 H new ATOM 0 HG3 PRO A 21 4.205 10.122 9.180 1.00 1.16 H new ATOM 0 HD2 PRO A 21 4.887 8.123 7.241 1.00 0.93 H new ATOM 0 HD3 PRO A 21 3.288 8.474 7.866 1.00 0.93 H new ATOM 305 N LEU A 22 6.350 10.005 5.181 1.00 1.11 N ATOM 306 CA LEU A 22 7.545 9.956 4.354 1.00 1.23 C ATOM 307 C LEU A 22 7.150 10.137 2.887 1.00 1.42 C ATOM 308 O LEU A 22 6.996 11.262 2.415 1.00 2.43 O ATOM 309 CB LEU A 22 8.333 8.672 4.626 1.00 1.15 C ATOM 310 CG LEU A 22 9.327 8.729 5.786 1.00 1.01 C ATOM 311 CD1 LEU A 22 8.695 8.204 7.076 1.00 1.58 C ATOM 312 CD2 LEU A 22 10.620 7.989 5.437 1.00 1.28 C ATOM 0 H LEU A 22 6.242 9.219 5.822 1.00 1.11 H new ATOM 0 HA LEU A 22 8.219 10.775 4.607 1.00 1.23 H new ATOM 0 HB2 LEU A 22 7.623 7.868 4.821 1.00 1.15 H new ATOM 0 HB3 LEU A 22 8.877 8.404 3.720 1.00 1.15 H new ATOM 0 HG LEU A 22 9.591 9.772 5.959 1.00 1.01 H new ATOM 0 HD11 LEU A 22 9.423 8.256 7.885 1.00 1.58 H new ATOM 0 HD12 LEU A 22 7.827 8.812 7.330 1.00 1.58 H new ATOM 0 HD13 LEU A 22 8.384 7.169 6.934 1.00 1.58 H new ATOM 0 HD21 LEU A 22 11.310 8.045 6.279 1.00 1.28 H new ATOM 0 HD22 LEU A 22 10.395 6.945 5.221 1.00 1.28 H new ATOM 0 HD23 LEU A 22 11.078 8.450 4.562 1.00 1.28 H new ATOM 324 N ASP A 23 6.998 9.010 2.205 1.00 1.06 N ATOM 325 CA ASP A 23 6.625 9.031 0.801 1.00 1.24 C ATOM 326 C ASP A 23 6.641 7.602 0.253 1.00 1.17 C ATOM 327 O ASP A 23 7.108 7.365 -0.860 1.00 1.65 O ATOM 328 CB ASP A 23 7.613 9.862 -0.021 1.00 1.63 C ATOM 329 CG ASP A 23 6.989 10.666 -1.162 1.00 2.49 C ATOM 330 OD1 ASP A 23 5.793 10.426 -1.438 1.00 3.04 O ATOM 331 OD2 ASP A 23 7.720 11.504 -1.733 1.00 3.85 O ATOM 0 H ASP A 23 7.126 8.078 2.599 1.00 1.06 H new ATOM 0 HA ASP A 23 5.631 9.472 0.723 1.00 1.24 H new ATOM 0 HB2 ASP A 23 8.130 10.550 0.648 1.00 1.63 H new ATOM 0 HB3 ASP A 23 8.368 9.195 -0.437 1.00 1.63 H new ATOM 336 N VAL A 24 6.124 6.686 1.060 1.00 0.92 N ATOM 337 CA VAL A 24 6.073 5.289 0.670 1.00 1.10 C ATOM 338 C VAL A 24 4.675 4.961 0.144 1.00 1.36 C ATOM 339 O VAL A 24 3.746 5.750 0.307 1.00 3.19 O ATOM 340 CB VAL A 24 6.492 4.402 1.846 1.00 1.08 C ATOM 341 CG1 VAL A 24 6.390 2.920 1.478 1.00 1.56 C ATOM 342 CG2 VAL A 24 7.902 4.753 2.322 1.00 1.58 C ATOM 0 H VAL A 24 5.737 6.886 1.982 1.00 0.92 H new ATOM 0 HA VAL A 24 6.779 5.092 -0.137 1.00 1.10 H new ATOM 0 HB VAL A 24 5.804 4.591 2.670 1.00 1.08 H new ATOM 0 HG11 VAL A 24 6.693 2.312 2.330 1.00 1.56 H new ATOM 0 HG12 VAL A 24 5.361 2.682 1.210 1.00 1.56 H new ATOM 0 HG13 VAL A 24 7.043 2.710 0.631 1.00 1.56 H new ATOM 0 HG21 VAL A 24 8.175 4.109 3.158 1.00 1.58 H new ATOM 0 HG22 VAL A 24 8.609 4.607 1.505 1.00 1.58 H new ATOM 0 HG23 VAL A 24 7.929 5.794 2.643 1.00 1.58 H new ATOM 352 N LEU A 25 4.569 3.796 -0.479 1.00 1.01 N ATOM 353 CA LEU A 25 3.299 3.355 -1.031 1.00 0.87 C ATOM 354 C LEU A 25 2.946 4.221 -2.241 1.00 0.79 C ATOM 355 O LEU A 25 2.047 5.059 -2.168 1.00 1.03 O ATOM 356 CB LEU A 25 2.220 3.341 0.053 1.00 0.83 C ATOM 357 CG LEU A 25 2.578 2.610 1.349 1.00 0.79 C ATOM 358 CD1 LEU A 25 2.912 3.603 2.464 1.00 1.11 C ATOM 359 CD2 LEU A 25 1.466 1.641 1.757 1.00 0.90 C ATOM 0 H LEU A 25 5.342 3.144 -0.614 1.00 1.01 H new ATOM 0 HA LEU A 25 3.374 2.327 -1.386 1.00 0.87 H new ATOM 0 HB2 LEU A 25 1.967 4.372 0.299 1.00 0.83 H new ATOM 0 HB3 LEU A 25 1.322 2.883 -0.362 1.00 0.83 H new ATOM 0 HG LEU A 25 3.473 2.015 1.170 1.00 0.79 H new ATOM 0 HD11 LEU A 25 3.163 3.058 3.374 1.00 1.11 H new ATOM 0 HD12 LEU A 25 3.761 4.216 2.163 1.00 1.11 H new ATOM 0 HD13 LEU A 25 2.050 4.244 2.651 1.00 1.11 H new ATOM 0 HD21 LEU A 25 1.746 1.135 2.681 1.00 0.90 H new ATOM 0 HD22 LEU A 25 0.540 2.195 1.912 1.00 0.90 H new ATOM 0 HD23 LEU A 25 1.319 0.903 0.969 1.00 0.90 H new ATOM 371 N GLU A 26 3.670 3.991 -3.326 1.00 0.68 N ATOM 372 CA GLU A 26 3.443 4.741 -4.550 1.00 0.63 C ATOM 373 C GLU A 26 2.661 3.893 -5.555 1.00 0.61 C ATOM 374 O GLU A 26 2.124 2.844 -5.201 1.00 0.63 O ATOM 375 CB GLU A 26 4.766 5.221 -5.151 1.00 0.72 C ATOM 376 CG GLU A 26 5.663 5.842 -4.077 1.00 0.74 C ATOM 377 CD GLU A 26 5.950 7.313 -4.386 1.00 1.01 C ATOM 378 OE1 GLU A 26 6.757 7.551 -5.311 1.00 1.97 O ATOM 379 OE2 GLU A 26 5.358 8.165 -3.691 1.00 1.95 O ATOM 0 H GLU A 26 4.414 3.296 -3.383 1.00 0.68 H new ATOM 0 HA GLU A 26 2.849 5.623 -4.308 1.00 0.63 H new ATOM 0 HB2 GLU A 26 5.281 4.383 -5.621 1.00 0.72 H new ATOM 0 HB3 GLU A 26 4.569 5.954 -5.934 1.00 0.72 H new ATOM 0 HG2 GLU A 26 5.181 5.759 -3.103 1.00 0.74 H new ATOM 0 HG3 GLU A 26 6.601 5.290 -4.017 1.00 0.74 H new ATOM 386 N MET A 27 2.622 4.378 -6.786 1.00 0.65 N ATOM 387 CA MET A 27 1.914 3.678 -7.844 1.00 0.66 C ATOM 388 C MET A 27 2.735 2.496 -8.364 1.00 0.52 C ATOM 389 O MET A 27 3.948 2.606 -8.539 1.00 0.55 O ATOM 390 CB MET A 27 1.628 4.645 -8.995 1.00 0.87 C ATOM 391 CG MET A 27 0.816 5.849 -8.509 1.00 1.73 C ATOM 392 SD MET A 27 1.915 7.168 -8.021 1.00 3.37 S ATOM 393 CE MET A 27 0.764 8.229 -7.164 1.00 4.94 C ATOM 0 H MET A 27 3.069 5.248 -7.075 1.00 0.65 H new ATOM 0 HA MET A 27 0.978 3.296 -7.437 1.00 0.66 H new ATOM 0 HB2 MET A 27 2.567 4.987 -9.430 1.00 0.87 H new ATOM 0 HB3 MET A 27 1.081 4.127 -9.783 1.00 0.87 H new ATOM 0 HG2 MET A 27 0.150 6.193 -9.301 1.00 1.73 H new ATOM 0 HG3 MET A 27 0.187 5.558 -7.668 1.00 1.73 H new ATOM 0 HE1 MET A 27 1.289 9.109 -6.791 1.00 4.94 H new ATOM 0 HE2 MET A 27 -0.024 8.540 -7.850 1.00 4.94 H new ATOM 0 HE3 MET A 27 0.324 7.687 -6.327 1.00 4.94 H new ATOM 403 N VAL A 28 2.041 1.392 -8.598 1.00 0.52 N ATOM 404 CA VAL A 28 2.690 0.191 -9.095 1.00 0.45 C ATOM 405 C VAL A 28 1.822 -0.439 -10.186 1.00 0.43 C ATOM 406 O VAL A 28 0.645 -0.110 -10.314 1.00 0.42 O ATOM 407 CB VAL A 28 2.980 -0.765 -7.936 1.00 0.39 C ATOM 408 CG1 VAL A 28 3.536 -0.009 -6.728 1.00 0.54 C ATOM 409 CG2 VAL A 28 1.731 -1.562 -7.556 1.00 0.49 C ATOM 0 H VAL A 28 1.035 1.304 -8.453 1.00 0.52 H new ATOM 0 HA VAL A 28 3.652 0.436 -9.546 1.00 0.45 H new ATOM 0 HB VAL A 28 3.740 -1.472 -8.268 1.00 0.39 H new ATOM 0 HG11 VAL A 28 3.733 -0.712 -5.918 1.00 0.54 H new ATOM 0 HG12 VAL A 28 4.463 0.492 -7.008 1.00 0.54 H new ATOM 0 HG13 VAL A 28 2.809 0.732 -6.396 1.00 0.54 H new ATOM 0 HG21 VAL A 28 1.965 -2.233 -6.730 1.00 0.49 H new ATOM 0 HG22 VAL A 28 0.940 -0.876 -7.253 1.00 0.49 H new ATOM 0 HG23 VAL A 28 1.397 -2.145 -8.414 1.00 0.49 H new ATOM 419 N PRO A 29 2.454 -1.358 -10.964 1.00 0.49 N ATOM 420 CA PRO A 29 1.751 -2.038 -12.039 1.00 0.54 C ATOM 421 C PRO A 29 0.804 -3.105 -11.488 1.00 0.49 C ATOM 422 O PRO A 29 1.241 -4.044 -10.825 1.00 0.47 O ATOM 423 CB PRO A 29 2.847 -2.615 -12.921 1.00 0.64 C ATOM 424 CG PRO A 29 4.102 -2.638 -12.065 1.00 0.62 C ATOM 425 CD PRO A 29 3.848 -1.774 -10.841 1.00 0.54 C ATOM 0 HA PRO A 29 1.108 -1.369 -12.610 1.00 0.54 H new ATOM 0 HB2 PRO A 29 2.588 -3.618 -13.261 1.00 0.64 H new ATOM 0 HB3 PRO A 29 2.993 -2.004 -13.812 1.00 0.64 H new ATOM 0 HG2 PRO A 29 4.343 -3.659 -11.768 1.00 0.62 H new ATOM 0 HG3 PRO A 29 4.955 -2.260 -12.628 1.00 0.62 H new ATOM 0 HD2 PRO A 29 4.015 -2.333 -9.920 1.00 0.54 H new ATOM 0 HD3 PRO A 29 4.517 -0.914 -10.817 1.00 0.54 H new ATOM 433 N TRP A 30 -0.474 -2.925 -11.783 1.00 0.54 N ATOM 434 CA TRP A 30 -1.488 -3.861 -11.325 1.00 0.54 C ATOM 435 C TRP A 30 -2.363 -4.233 -12.524 1.00 0.75 C ATOM 436 O TRP A 30 -1.886 -4.839 -13.481 1.00 1.82 O ATOM 437 CB TRP A 30 -2.288 -3.275 -10.159 1.00 0.43 C ATOM 438 CG TRP A 30 -3.428 -4.173 -9.675 1.00 0.43 C ATOM 439 CD1 TRP A 30 -4.712 -3.842 -9.479 1.00 0.45 C ATOM 440 CD2 TRP A 30 -3.334 -5.571 -9.329 1.00 0.45 C ATOM 441 NE1 TRP A 30 -5.449 -4.921 -9.036 1.00 0.48 N ATOM 442 CE2 TRP A 30 -4.584 -6.005 -8.941 1.00 0.47 C ATOM 443 CE3 TRP A 30 -2.229 -6.440 -9.345 1.00 0.48 C ATOM 444 CZ2 TRP A 30 -4.849 -7.320 -8.539 1.00 0.52 C ATOM 445 CZ3 TRP A 30 -2.509 -7.750 -8.940 1.00 0.53 C ATOM 446 CH2 TRP A 30 -3.763 -8.203 -8.546 1.00 0.54 C ATOM 0 H TRP A 30 -0.832 -2.145 -12.334 1.00 0.54 H new ATOM 0 HA TRP A 30 -1.028 -4.769 -10.935 1.00 0.54 H new ATOM 0 HB2 TRP A 30 -1.611 -3.084 -9.327 1.00 0.43 H new ATOM 0 HB3 TRP A 30 -2.700 -2.313 -10.462 1.00 0.43 H new ATOM 0 HD1 TRP A 30 -5.118 -2.855 -9.647 1.00 0.45 H new ATOM 0 HE1 TRP A 30 -6.445 -4.923 -8.818 1.00 0.48 H new ATOM 0 HE3 TRP A 30 -1.242 -6.122 -9.646 1.00 0.48 H new ATOM 0 HZ2 TRP A 30 -5.838 -7.636 -8.240 1.00 0.52 H new ATOM 0 HZ3 TRP A 30 -1.694 -8.459 -8.933 1.00 0.53 H new ATOM 0 HH2 TRP A 30 -3.899 -9.232 -8.247 1.00 0.54 H new ATOM 457 N ASP A 31 -3.629 -3.854 -12.431 1.00 0.71 N ATOM 458 CA ASP A 31 -4.576 -4.140 -13.494 1.00 0.71 C ATOM 459 C ASP A 31 -5.997 -3.874 -12.993 1.00 1.01 C ATOM 460 O ASP A 31 -6.750 -3.128 -13.618 1.00 2.49 O ATOM 461 CB ASP A 31 -4.494 -5.606 -13.925 1.00 0.84 C ATOM 462 CG ASP A 31 -4.476 -5.836 -15.437 1.00 0.78 C ATOM 463 OD1 ASP A 31 -3.437 -5.505 -16.050 1.00 1.71 O ATOM 464 OD2 ASP A 31 -5.500 -6.338 -15.948 1.00 1.91 O ATOM 0 H ASP A 31 -4.021 -3.351 -11.635 1.00 0.71 H new ATOM 0 HA ASP A 31 -4.333 -3.500 -14.342 1.00 0.71 H new ATOM 0 HB2 ASP A 31 -3.594 -6.045 -13.495 1.00 0.84 H new ATOM 0 HB3 ASP A 31 -5.344 -6.142 -13.501 1.00 0.84 H new ATOM 469 N GLY A 32 -6.320 -4.498 -11.870 1.00 0.83 N ATOM 470 CA GLY A 32 -7.637 -4.337 -11.278 1.00 0.72 C ATOM 471 C GLY A 32 -7.957 -2.860 -11.041 1.00 0.69 C ATOM 472 O GLY A 32 -9.109 -2.500 -10.806 1.00 0.82 O ATOM 0 H GLY A 32 -5.693 -5.116 -11.355 1.00 0.83 H new ATOM 0 HA2 GLY A 32 -8.390 -4.775 -11.933 1.00 0.72 H new ATOM 0 HA3 GLY A 32 -7.683 -4.879 -10.333 1.00 0.72 H new ATOM 476 N CYS A 33 -6.914 -2.045 -11.112 1.00 0.68 N ATOM 477 CA CYS A 33 -7.069 -0.614 -10.909 1.00 0.75 C ATOM 478 C CYS A 33 -7.604 0.001 -12.204 1.00 0.74 C ATOM 479 O CYS A 33 -7.426 -0.564 -13.282 1.00 0.73 O ATOM 480 CB CYS A 33 -5.758 0.039 -10.466 1.00 0.92 C ATOM 481 SG CYS A 33 -5.842 0.469 -8.689 1.00 1.38 S ATOM 0 H CYS A 33 -5.960 -2.348 -11.307 1.00 0.68 H new ATOM 0 HA CYS A 33 -7.780 -0.434 -10.103 1.00 0.75 H new ATOM 0 HB2 CYS A 33 -4.925 -0.641 -10.645 1.00 0.92 H new ATOM 0 HB3 CYS A 33 -5.571 0.935 -11.057 1.00 0.92 H new ATOM 0 HG CYS A 33 -4.738 1.055 -8.332 1.00 1.38 H new ATOM 487 N LYS A 34 -8.248 1.148 -12.055 1.00 0.77 N ATOM 488 CA LYS A 34 -8.810 1.846 -13.199 1.00 0.80 C ATOM 489 C LYS A 34 -7.694 2.161 -14.197 1.00 0.80 C ATOM 490 O LYS A 34 -7.940 2.266 -15.397 1.00 0.88 O ATOM 491 CB LYS A 34 -9.595 3.078 -12.744 1.00 0.86 C ATOM 492 CG LYS A 34 -11.039 3.025 -13.245 1.00 0.97 C ATOM 493 CD LYS A 34 -11.168 3.687 -14.617 1.00 1.77 C ATOM 494 CE LYS A 34 -11.775 5.086 -14.496 1.00 2.61 C ATOM 495 NZ LYS A 34 -12.098 5.629 -15.834 1.00 3.37 N ATOM 0 H LYS A 34 -8.394 1.613 -11.159 1.00 0.77 H new ATOM 0 HA LYS A 34 -9.531 1.212 -13.715 1.00 0.80 H new ATOM 0 HB2 LYS A 34 -9.586 3.138 -11.656 1.00 0.86 H new ATOM 0 HB3 LYS A 34 -9.110 3.980 -13.117 1.00 0.86 H new ATOM 0 HG2 LYS A 34 -11.369 1.988 -13.305 1.00 0.97 H new ATOM 0 HG3 LYS A 34 -11.694 3.527 -12.532 1.00 0.97 H new ATOM 0 HD2 LYS A 34 -10.187 3.752 -15.087 1.00 1.77 H new ATOM 0 HD3 LYS A 34 -11.792 3.071 -15.265 1.00 1.77 H new ATOM 0 HE2 LYS A 34 -12.677 5.046 -13.886 1.00 2.61 H new ATOM 0 HE3 LYS A 34 -11.076 5.749 -13.987 1.00 2.61 H new ATOM 0 HZ1 LYS A 34 -12.509 6.579 -15.733 1.00 3.37 H new ATOM 0 HZ2 LYS A 34 -11.230 5.686 -16.404 1.00 3.37 H new ATOM 0 HZ3 LYS A 34 -12.782 5.004 -16.306 1.00 3.37 H new ATOM 509 N ALA A 35 -6.489 2.304 -13.663 1.00 0.75 N ATOM 510 CA ALA A 35 -5.335 2.606 -14.492 1.00 0.81 C ATOM 511 C ALA A 35 -4.381 1.410 -14.484 1.00 0.82 C ATOM 512 O ALA A 35 -3.218 1.536 -14.865 1.00 0.98 O ATOM 513 CB ALA A 35 -4.666 3.888 -13.989 1.00 0.85 C ATOM 0 H ALA A 35 -6.288 2.216 -12.667 1.00 0.75 H new ATOM 0 HA ALA A 35 -5.639 2.780 -15.524 1.00 0.81 H new ATOM 0 HB1 ALA A 35 -3.800 4.115 -14.611 1.00 0.85 H new ATOM 0 HB2 ALA A 35 -5.376 4.713 -14.041 1.00 0.85 H new ATOM 0 HB3 ALA A 35 -4.345 3.750 -12.957 1.00 0.85 H new ATOM 519 N GLY A 36 -4.908 0.275 -14.046 1.00 0.70 N ATOM 520 CA GLY A 36 -4.118 -0.942 -13.984 1.00 0.70 C ATOM 521 C GLY A 36 -2.854 -0.734 -13.149 1.00 0.68 C ATOM 522 O GLY A 36 -1.789 -1.250 -13.488 1.00 0.79 O ATOM 0 H GLY A 36 -5.873 0.174 -13.731 1.00 0.70 H new ATOM 0 HA2 GLY A 36 -4.715 -1.745 -13.552 1.00 0.70 H new ATOM 0 HA3 GLY A 36 -3.845 -1.254 -14.992 1.00 0.70 H new ATOM 526 N GLN A 37 -3.011 0.024 -12.075 1.00 0.59 N ATOM 527 CA GLN A 37 -1.895 0.308 -11.188 1.00 0.58 C ATOM 528 C GLN A 37 -2.379 0.407 -9.740 1.00 0.49 C ATOM 529 O GLN A 37 -3.241 1.226 -9.425 1.00 0.55 O ATOM 530 CB GLN A 37 -1.168 1.585 -11.612 1.00 0.74 C ATOM 531 CG GLN A 37 -2.137 2.767 -11.689 1.00 0.79 C ATOM 532 CD GLN A 37 -1.820 3.806 -10.611 1.00 0.88 C ATOM 533 OE1 GLN A 37 -0.875 4.571 -10.708 1.00 1.02 O ATOM 534 NE2 GLN A 37 -2.662 3.790 -9.582 1.00 0.84 N ATOM 0 H GLN A 37 -3.895 0.451 -11.798 1.00 0.59 H new ATOM 0 HA GLN A 37 -1.184 -0.515 -11.257 1.00 0.58 H new ATOM 0 HB2 GLN A 37 -0.372 1.808 -10.901 1.00 0.74 H new ATOM 0 HB3 GLN A 37 -0.695 1.434 -12.582 1.00 0.74 H new ATOM 0 HG2 GLN A 37 -2.075 3.229 -12.674 1.00 0.79 H new ATOM 0 HG3 GLN A 37 -3.160 2.412 -11.567 1.00 0.79 H new ATOM 0 HE21 GLN A 37 -3.433 3.122 -9.564 1.00 0.84 H new ATOM 0 HE22 GLN A 37 -2.537 4.445 -8.810 1.00 0.84 H new ATOM 543 N ILE A 38 -1.804 -0.438 -8.897 1.00 0.39 N ATOM 544 CA ILE A 38 -2.166 -0.455 -7.490 1.00 0.38 C ATOM 545 C ILE A 38 -1.147 0.365 -6.696 1.00 0.44 C ATOM 546 O ILE A 38 0.032 0.399 -7.042 1.00 0.52 O ATOM 547 CB ILE A 38 -2.319 -1.894 -6.994 1.00 0.34 C ATOM 548 CG1 ILE A 38 -3.406 -1.991 -5.921 1.00 0.50 C ATOM 549 CG2 ILE A 38 -0.980 -2.450 -6.505 1.00 0.39 C ATOM 550 CD1 ILE A 38 -4.522 -2.943 -6.357 1.00 0.46 C ATOM 0 H ILE A 38 -1.090 -1.116 -9.162 1.00 0.39 H new ATOM 0 HA ILE A 38 -3.139 0.014 -7.341 1.00 0.38 H new ATOM 0 HB ILE A 38 -2.638 -2.513 -7.833 1.00 0.34 H new ATOM 0 HG12 ILE A 38 -2.969 -2.341 -4.986 1.00 0.50 H new ATOM 0 HG13 ILE A 38 -3.821 -1.002 -5.728 1.00 0.50 H new ATOM 0 HG21 ILE A 38 -1.116 -3.474 -6.158 1.00 0.39 H new ATOM 0 HG22 ILE A 38 -0.260 -2.437 -7.323 1.00 0.39 H new ATOM 0 HG23 ILE A 38 -0.608 -1.835 -5.685 1.00 0.39 H new ATOM 0 HD11 ILE A 38 -5.282 -2.994 -5.577 1.00 0.46 H new ATOM 0 HD12 ILE A 38 -4.973 -2.577 -7.279 1.00 0.46 H new ATOM 0 HD13 ILE A 38 -4.107 -3.937 -6.525 1.00 0.46 H new ATOM 562 N ALA A 39 -1.640 1.006 -5.646 1.00 0.47 N ATOM 563 CA ALA A 39 -0.787 1.822 -4.800 1.00 0.55 C ATOM 564 C ALA A 39 -0.087 0.928 -3.775 1.00 0.52 C ATOM 565 O ALA A 39 -0.726 0.402 -2.864 1.00 0.56 O ATOM 566 CB ALA A 39 -1.624 2.921 -4.141 1.00 0.69 C ATOM 0 H ALA A 39 -2.619 0.976 -5.362 1.00 0.47 H new ATOM 0 HA ALA A 39 -0.014 2.311 -5.392 1.00 0.55 H new ATOM 0 HB1 ALA A 39 -0.984 3.534 -3.506 1.00 0.69 H new ATOM 0 HB2 ALA A 39 -2.076 3.546 -4.912 1.00 0.69 H new ATOM 0 HB3 ALA A 39 -2.409 2.467 -3.536 1.00 0.69 H new ATOM 572 N SER A 40 1.217 0.785 -3.955 1.00 0.50 N ATOM 573 CA SER A 40 2.012 -0.036 -3.057 1.00 0.52 C ATOM 574 C SER A 40 3.447 0.490 -2.999 1.00 0.53 C ATOM 575 O SER A 40 3.758 1.522 -3.591 1.00 0.63 O ATOM 576 CB SER A 40 2.001 -1.502 -3.497 1.00 0.51 C ATOM 577 OG SER A 40 1.069 -2.278 -2.748 1.00 1.06 O ATOM 0 H SER A 40 1.744 1.224 -4.710 1.00 0.50 H new ATOM 0 HA SER A 40 1.571 0.020 -2.062 1.00 0.52 H new ATOM 0 HB2 SER A 40 1.752 -1.560 -4.557 1.00 0.51 H new ATOM 0 HB3 SER A 40 3.000 -1.923 -3.380 1.00 0.51 H new ATOM 0 HG SER A 40 0.643 -2.935 -3.337 1.00 1.06 H new ATOM 583 N SER A 41 4.283 -0.243 -2.278 1.00 0.54 N ATOM 584 CA SER A 41 5.678 0.137 -2.134 1.00 0.62 C ATOM 585 C SER A 41 6.489 -0.389 -3.320 1.00 0.94 C ATOM 586 O SER A 41 6.346 -1.547 -3.710 1.00 1.64 O ATOM 587 CB SER A 41 6.259 -0.387 -0.819 1.00 0.97 C ATOM 588 OG SER A 41 5.432 -0.066 0.296 1.00 1.61 O ATOM 0 H SER A 41 4.021 -1.098 -1.787 1.00 0.54 H new ATOM 0 HA SER A 41 5.736 1.225 -2.117 1.00 0.62 H new ATOM 0 HB2 SER A 41 6.379 -1.469 -0.881 1.00 0.97 H new ATOM 0 HB3 SER A 41 7.252 0.036 -0.667 1.00 0.97 H new ATOM 0 HG SER A 41 5.837 -0.419 1.116 1.00 1.61 H new ATOM 594 N PRO A 42 7.345 0.510 -3.875 1.00 1.07 N ATOM 595 CA PRO A 42 8.179 0.148 -5.008 1.00 1.39 C ATOM 596 C PRO A 42 9.343 -0.743 -4.571 1.00 0.90 C ATOM 597 O PRO A 42 9.508 -1.851 -5.078 1.00 1.51 O ATOM 598 CB PRO A 42 8.633 1.471 -5.601 1.00 2.13 C ATOM 599 CG PRO A 42 8.423 2.510 -4.512 1.00 2.38 C ATOM 600 CD PRO A 42 7.541 1.889 -3.440 1.00 1.70 C ATOM 0 HA PRO A 42 7.644 -0.444 -5.751 1.00 1.39 H new ATOM 0 HB2 PRO A 42 9.680 1.426 -5.901 1.00 2.13 H new ATOM 0 HB3 PRO A 42 8.056 1.718 -6.493 1.00 2.13 H new ATOM 0 HG2 PRO A 42 9.379 2.818 -4.089 1.00 2.38 H new ATOM 0 HG3 PRO A 42 7.953 3.404 -4.922 1.00 2.38 H new ATOM 0 HD2 PRO A 42 8.018 1.931 -2.461 1.00 1.70 H new ATOM 0 HD3 PRO A 42 6.591 2.416 -3.355 1.00 1.70 H new ATOM 608 N ARG A 43 10.122 -0.224 -3.632 1.00 0.96 N ATOM 609 CA ARG A 43 11.266 -0.959 -3.120 1.00 1.59 C ATOM 610 C ARG A 43 11.490 -0.630 -1.642 1.00 1.67 C ATOM 611 O ARG A 43 12.543 -0.940 -1.086 1.00 3.07 O ATOM 612 CB ARG A 43 12.535 -0.622 -3.907 1.00 2.36 C ATOM 613 CG ARG A 43 12.350 -0.920 -5.396 1.00 2.38 C ATOM 614 CD ARG A 43 13.593 -0.517 -6.194 1.00 1.99 C ATOM 615 NE ARG A 43 13.326 -0.645 -7.645 1.00 2.20 N ATOM 616 CZ ARG A 43 13.469 -1.783 -8.337 1.00 2.67 C ATOM 617 NH1 ARG A 43 13.876 -2.899 -7.715 1.00 3.67 N ATOM 618 NH2 ARG A 43 13.204 -1.806 -9.650 1.00 3.40 N ATOM 0 H ARG A 43 9.983 0.696 -3.213 1.00 0.96 H new ATOM 0 HA ARG A 43 11.054 -2.022 -3.232 1.00 1.59 H new ATOM 0 HB2 ARG A 43 12.783 0.431 -3.771 1.00 2.36 H new ATOM 0 HB3 ARG A 43 13.373 -1.200 -3.518 1.00 2.36 H new ATOM 0 HG2 ARG A 43 12.152 -1.983 -5.536 1.00 2.38 H new ATOM 0 HG3 ARG A 43 11.481 -0.381 -5.773 1.00 2.38 H new ATOM 0 HD2 ARG A 43 13.871 0.510 -5.956 1.00 1.99 H new ATOM 0 HD3 ARG A 43 14.436 -1.149 -5.914 1.00 1.99 H new ATOM 0 HE ARG A 43 13.014 0.185 -8.149 1.00 2.20 H new ATOM 0 HH11 ARG A 43 14.077 -2.881 -6.715 1.00 3.67 H new ATOM 0 HH12 ARG A 43 13.985 -3.766 -8.242 1.00 3.67 H new ATOM 0 HH21 ARG A 43 12.893 -0.957 -10.123 1.00 3.40 H new ATOM 0 HH22 ARG A 43 13.313 -2.672 -10.177 1.00 3.40 H new ATOM 632 N THR A 44 10.483 -0.006 -1.049 1.00 0.69 N ATOM 633 CA THR A 44 10.556 0.368 0.353 1.00 0.65 C ATOM 634 C THR A 44 11.961 0.863 0.700 1.00 0.70 C ATOM 635 O THR A 44 12.394 0.760 1.847 1.00 0.79 O ATOM 636 CB THR A 44 10.113 -0.836 1.187 1.00 0.81 C ATOM 637 OG1 THR A 44 8.832 -1.170 0.662 1.00 0.90 O ATOM 638 CG2 THR A 44 9.833 -0.466 2.645 1.00 0.93 C ATOM 0 H THR A 44 9.612 0.250 -1.514 1.00 0.69 H new ATOM 0 HA THR A 44 9.888 1.200 0.576 1.00 0.65 H new ATOM 0 HB THR A 44 10.883 -1.607 1.149 1.00 0.81 H new ATOM 0 HG1 THR A 44 8.472 -1.943 1.145 1.00 0.90 H new ATOM 0 HG21 THR A 44 9.522 -1.356 3.193 1.00 0.93 H new ATOM 0 HG22 THR A 44 10.737 -0.059 3.097 1.00 0.93 H new ATOM 0 HG23 THR A 44 9.040 0.280 2.685 1.00 0.93 H new ATOM 646 N GLU A 45 12.634 1.392 -0.311 1.00 0.83 N ATOM 647 CA GLU A 45 13.982 1.904 -0.128 1.00 1.05 C ATOM 648 C GLU A 45 13.979 3.057 0.878 1.00 1.14 C ATOM 649 O GLU A 45 14.965 3.276 1.580 1.00 1.30 O ATOM 650 CB GLU A 45 14.588 2.343 -1.462 1.00 1.25 C ATOM 651 CG GLU A 45 13.788 3.493 -2.076 1.00 1.49 C ATOM 652 CD GLU A 45 14.613 4.233 -3.132 1.00 1.79 C ATOM 653 OE1 GLU A 45 15.033 3.561 -4.099 1.00 2.62 O ATOM 654 OE2 GLU A 45 14.807 5.454 -2.947 1.00 2.48 O ATOM 0 H GLU A 45 12.271 1.477 -1.260 1.00 0.83 H new ATOM 0 HA GLU A 45 14.604 1.102 0.269 1.00 1.05 H new ATOM 0 HB2 GLU A 45 15.622 2.654 -1.311 1.00 1.25 H new ATOM 0 HB3 GLU A 45 14.607 1.499 -2.152 1.00 1.25 H new ATOM 0 HG2 GLU A 45 12.875 3.105 -2.529 1.00 1.49 H new ATOM 0 HG3 GLU A 45 13.485 4.188 -1.293 1.00 1.49 H new ATOM 661 N ASP A 46 12.859 3.763 0.917 1.00 1.12 N ATOM 662 CA ASP A 46 12.714 4.888 1.826 1.00 1.33 C ATOM 663 C ASP A 46 11.632 4.569 2.858 1.00 1.24 C ATOM 664 O ASP A 46 10.463 4.899 2.661 1.00 2.25 O ATOM 665 CB ASP A 46 12.292 6.152 1.075 1.00 1.69 C ATOM 666 CG ASP A 46 13.412 7.169 0.840 1.00 2.18 C ATOM 667 OD1 ASP A 46 14.537 6.715 0.540 1.00 2.80 O ATOM 668 OD2 ASP A 46 13.117 8.377 0.966 1.00 2.97 O ATOM 0 H ASP A 46 12.043 3.578 0.334 1.00 1.12 H new ATOM 0 HA ASP A 46 13.677 5.058 2.307 1.00 1.33 H new ATOM 0 HB2 ASP A 46 11.877 5.862 0.110 1.00 1.69 H new ATOM 0 HB3 ASP A 46 11.492 6.638 1.633 1.00 1.69 H new ATOM 673 N CYS A 47 12.058 3.929 3.938 1.00 1.02 N ATOM 674 CA CYS A 47 11.140 3.560 5.001 1.00 0.83 C ATOM 675 C CYS A 47 11.868 2.616 5.959 1.00 1.09 C ATOM 676 O CYS A 47 12.775 1.891 5.553 1.00 1.42 O ATOM 677 CB CYS A 47 9.857 2.935 4.450 1.00 0.74 C ATOM 678 SG CYS A 47 8.924 1.913 5.648 1.00 0.90 S ATOM 0 H CYS A 47 13.028 3.657 4.099 1.00 1.02 H new ATOM 0 HA CYS A 47 10.828 4.454 5.541 1.00 0.83 H new ATOM 0 HB2 CYS A 47 9.207 3.732 4.090 1.00 0.74 H new ATOM 0 HB3 CYS A 47 10.111 2.318 3.588 1.00 0.74 H new ATOM 683 N VAL A 48 11.444 2.655 7.214 1.00 1.30 N ATOM 684 CA VAL A 48 12.045 1.812 8.234 1.00 1.73 C ATOM 685 C VAL A 48 10.958 1.335 9.200 1.00 1.73 C ATOM 686 O VAL A 48 10.872 0.146 9.504 1.00 3.14 O ATOM 687 CB VAL A 48 13.179 2.565 8.933 1.00 2.11 C ATOM 688 CG1 VAL A 48 14.316 2.873 7.957 1.00 3.02 C ATOM 689 CG2 VAL A 48 12.662 3.843 9.596 1.00 2.93 C ATOM 0 H VAL A 48 10.691 3.257 7.548 1.00 1.30 H new ATOM 0 HA VAL A 48 12.491 0.925 7.784 1.00 1.73 H new ATOM 0 HB VAL A 48 13.577 1.920 9.716 1.00 2.11 H new ATOM 0 HG11 VAL A 48 15.109 3.408 8.479 1.00 3.02 H new ATOM 0 HG12 VAL A 48 14.712 1.941 7.554 1.00 3.02 H new ATOM 0 HG13 VAL A 48 13.938 3.489 7.141 1.00 3.02 H new ATOM 0 HG21 VAL A 48 13.488 4.359 10.085 1.00 2.93 H new ATOM 0 HG22 VAL A 48 12.225 4.494 8.839 1.00 2.93 H new ATOM 0 HG23 VAL A 48 11.904 3.588 10.337 1.00 2.93 H new ATOM 699 N GLY A 49 10.157 2.286 9.656 1.00 1.25 N ATOM 700 CA GLY A 49 9.080 1.978 10.581 1.00 1.36 C ATOM 701 C GLY A 49 8.838 3.139 11.548 1.00 1.15 C ATOM 702 O GLY A 49 9.196 3.059 12.722 1.00 1.21 O ATOM 0 H GLY A 49 10.232 3.271 9.402 1.00 1.25 H new ATOM 0 HA2 GLY A 49 8.167 1.768 10.024 1.00 1.36 H new ATOM 0 HA3 GLY A 49 9.325 1.077 11.143 1.00 1.36 H new ATOM 706 N CYS A 50 8.234 4.192 11.018 1.00 1.21 N ATOM 707 CA CYS A 50 7.940 5.368 11.819 1.00 1.31 C ATOM 708 C CYS A 50 6.709 5.071 12.677 1.00 1.82 C ATOM 709 O CYS A 50 6.565 5.612 13.772 1.00 3.50 O ATOM 710 CB CYS A 50 7.742 6.611 10.948 1.00 1.20 C ATOM 711 SG CYS A 50 6.279 6.554 9.851 1.00 0.93 S ATOM 0 H CYS A 50 7.940 4.255 10.043 1.00 1.21 H new ATOM 0 HA CYS A 50 8.788 5.590 12.467 1.00 1.31 H new ATOM 0 HB2 CYS A 50 7.658 7.483 11.597 1.00 1.20 H new ATOM 0 HB3 CYS A 50 8.632 6.754 10.336 1.00 1.20 H new ATOM 716 N LYS A 51 5.851 4.210 12.146 1.00 1.50 N ATOM 717 CA LYS A 51 4.637 3.834 12.849 1.00 1.85 C ATOM 718 C LYS A 51 3.516 4.808 12.480 1.00 1.35 C ATOM 719 O LYS A 51 2.934 5.449 13.354 1.00 1.99 O ATOM 720 CB LYS A 51 4.897 3.736 14.353 1.00 2.76 C ATOM 721 CG LYS A 51 4.142 2.555 14.966 1.00 3.57 C ATOM 722 CD LYS A 51 3.414 2.973 16.245 1.00 4.18 C ATOM 723 CE LYS A 51 3.066 1.753 17.101 1.00 5.20 C ATOM 724 NZ LYS A 51 1.680 1.856 17.611 1.00 6.16 N ATOM 0 H LYS A 51 5.974 3.763 11.237 1.00 1.50 H new ATOM 0 HA LYS A 51 4.311 2.841 12.541 1.00 1.85 H new ATOM 0 HB2 LYS A 51 5.966 3.622 14.534 1.00 2.76 H new ATOM 0 HB3 LYS A 51 4.588 4.661 14.840 1.00 2.76 H new ATOM 0 HG2 LYS A 51 3.423 2.165 14.245 1.00 3.57 H new ATOM 0 HG3 LYS A 51 4.840 1.748 15.188 1.00 3.57 H new ATOM 0 HD2 LYS A 51 4.041 3.657 16.818 1.00 4.18 H new ATOM 0 HD3 LYS A 51 2.503 3.514 15.989 1.00 4.18 H new ATOM 0 HE2 LYS A 51 3.176 0.844 16.510 1.00 5.20 H new ATOM 0 HE3 LYS A 51 3.762 1.677 17.936 1.00 5.20 H new ATOM 0 HZ1 LYS A 51 1.460 1.020 18.190 1.00 6.16 H new ATOM 0 HZ2 LYS A 51 1.587 2.714 18.192 1.00 6.16 H new ATOM 0 HZ3 LYS A 51 1.018 1.906 16.810 1.00 6.16 H new ATOM 738 N ARG A 52 3.248 4.889 11.185 1.00 0.98 N ATOM 739 CA ARG A 52 2.208 5.775 10.690 1.00 1.23 C ATOM 740 C ARG A 52 1.614 5.222 9.393 1.00 1.30 C ATOM 741 O ARG A 52 1.452 5.956 8.418 1.00 2.60 O ATOM 742 CB ARG A 52 2.757 7.180 10.434 1.00 2.11 C ATOM 743 CG ARG A 52 2.365 8.135 11.563 1.00 2.74 C ATOM 744 CD ARG A 52 3.601 8.814 12.159 1.00 3.43 C ATOM 745 NE ARG A 52 3.756 8.426 13.578 1.00 4.10 N ATOM 746 CZ ARG A 52 4.851 8.676 14.310 1.00 5.36 C ATOM 747 NH1 ARG A 52 5.893 9.314 13.760 1.00 6.23 N ATOM 748 NH2 ARG A 52 4.903 8.287 15.591 1.00 6.22 N ATOM 0 H ARG A 52 3.733 4.356 10.463 1.00 0.98 H new ATOM 0 HA ARG A 52 1.432 5.835 11.453 1.00 1.23 H new ATOM 0 HB2 ARG A 52 3.843 7.140 10.347 1.00 2.11 H new ATOM 0 HB3 ARG A 52 2.375 7.556 9.485 1.00 2.11 H new ATOM 0 HG2 ARG A 52 1.678 8.891 11.183 1.00 2.74 H new ATOM 0 HG3 ARG A 52 1.836 7.586 12.342 1.00 2.74 H new ATOM 0 HD2 ARG A 52 4.490 8.529 11.596 1.00 3.43 H new ATOM 0 HD3 ARG A 52 3.506 9.897 12.078 1.00 3.43 H new ATOM 0 HE ARG A 52 2.981 7.938 14.028 1.00 4.10 H new ATOM 0 HH11 ARG A 52 5.853 9.609 12.785 1.00 6.23 H new ATOM 0 HH12 ARG A 52 6.726 9.504 14.317 1.00 6.23 H new ATOM 0 HH21 ARG A 52 4.110 7.801 16.009 1.00 6.22 H new ATOM 0 HH22 ARG A 52 5.736 8.477 16.148 1.00 6.22 H new ATOM 762 N CYS A 53 1.305 3.934 9.423 1.00 1.03 N ATOM 763 CA CYS A 53 0.732 3.274 8.261 1.00 0.83 C ATOM 764 C CYS A 53 -0.150 2.124 8.749 1.00 0.97 C ATOM 765 O CYS A 53 -0.234 1.083 8.099 1.00 2.01 O ATOM 766 CB CYS A 53 1.815 2.794 7.292 1.00 0.85 C ATOM 767 SG CYS A 53 3.230 1.946 8.083 1.00 1.04 S ATOM 0 H CYS A 53 1.440 3.329 10.233 1.00 1.03 H new ATOM 0 HA CYS A 53 0.124 3.983 7.699 1.00 0.83 H new ATOM 0 HB2 CYS A 53 1.361 2.116 6.569 1.00 0.85 H new ATOM 0 HB3 CYS A 53 2.189 3.652 6.734 1.00 0.85 H new ATOM 772 N GLU A 54 -0.786 2.350 9.889 1.00 1.19 N ATOM 773 CA GLU A 54 -1.659 1.344 10.470 1.00 1.22 C ATOM 774 C GLU A 54 -3.090 1.524 9.959 1.00 1.36 C ATOM 775 O GLU A 54 -4.034 1.557 10.747 1.00 1.82 O ATOM 776 CB GLU A 54 -1.612 1.396 11.999 1.00 1.42 C ATOM 777 CG GLU A 54 -0.913 0.159 12.568 1.00 2.27 C ATOM 778 CD GLU A 54 -1.932 -0.896 13.000 1.00 3.17 C ATOM 779 OE1 GLU A 54 -2.906 -0.501 13.677 1.00 3.52 O ATOM 780 OE2 GLU A 54 -1.714 -2.075 12.645 1.00 4.52 O ATOM 0 H GLU A 54 -0.714 3.214 10.426 1.00 1.19 H new ATOM 0 HA GLU A 54 -1.305 0.361 10.161 1.00 1.22 H new ATOM 0 HB2 GLU A 54 -1.086 2.295 12.320 1.00 1.42 H new ATOM 0 HB3 GLU A 54 -2.625 1.460 12.396 1.00 1.42 H new ATOM 0 HG2 GLU A 54 -0.244 -0.262 11.818 1.00 2.27 H new ATOM 0 HG3 GLU A 54 -0.297 0.445 13.420 1.00 2.27 H new ATOM 787 N THR A 55 -3.205 1.635 8.644 1.00 1.11 N ATOM 788 CA THR A 55 -4.505 1.811 8.019 1.00 1.30 C ATOM 789 C THR A 55 -4.597 0.979 6.738 1.00 1.37 C ATOM 790 O THR A 55 -5.338 1.326 5.820 1.00 2.15 O ATOM 791 CB THR A 55 -4.720 3.308 7.788 1.00 1.43 C ATOM 792 OG1 THR A 55 -6.105 3.414 7.471 1.00 2.32 O ATOM 793 CG2 THR A 55 -4.009 3.815 6.532 1.00 1.22 C ATOM 0 H THR A 55 -2.419 1.607 7.994 1.00 1.11 H new ATOM 0 HA THR A 55 -5.306 1.449 8.663 1.00 1.30 H new ATOM 0 HB THR A 55 -4.364 3.864 8.655 1.00 1.43 H new ATOM 0 HG1 THR A 55 -6.345 2.723 6.819 1.00 2.32 H new ATOM 0 HG21 THR A 55 -4.194 4.883 6.415 1.00 1.22 H new ATOM 0 HG22 THR A 55 -2.937 3.641 6.625 1.00 1.22 H new ATOM 0 HG23 THR A 55 -4.388 3.283 5.659 1.00 1.22 H new ATOM 801 N ALA A 56 -3.832 -0.102 6.716 1.00 1.32 N ATOM 802 CA ALA A 56 -3.817 -0.986 5.562 1.00 1.41 C ATOM 803 C ALA A 56 -5.256 -1.309 5.156 1.00 1.64 C ATOM 804 O ALA A 56 -6.202 -0.898 5.827 1.00 3.38 O ATOM 805 CB ALA A 56 -3.008 -2.242 5.891 1.00 1.51 C ATOM 0 H ALA A 56 -3.218 -0.386 7.479 1.00 1.32 H new ATOM 0 HA ALA A 56 -3.335 -0.502 4.713 1.00 1.41 H new ATOM 0 HB1 ALA A 56 -2.997 -2.905 5.026 1.00 1.51 H new ATOM 0 HB2 ALA A 56 -1.986 -1.960 6.146 1.00 1.51 H new ATOM 0 HB3 ALA A 56 -3.464 -2.757 6.737 1.00 1.51 H new ATOM 811 N CYS A 57 -5.376 -2.044 4.059 1.00 0.70 N ATOM 812 CA CYS A 57 -6.684 -2.428 3.555 1.00 0.66 C ATOM 813 C CYS A 57 -7.279 -3.469 4.505 1.00 0.94 C ATOM 814 O CYS A 57 -6.623 -3.895 5.455 1.00 1.20 O ATOM 815 CB CYS A 57 -6.606 -2.945 2.118 1.00 0.57 C ATOM 816 SG CYS A 57 -7.526 -1.946 0.891 1.00 0.68 S ATOM 0 H CYS A 57 -4.589 -2.383 3.506 1.00 0.70 H new ATOM 0 HA CYS A 57 -7.335 -1.554 3.523 1.00 0.66 H new ATOM 0 HB2 CYS A 57 -5.559 -2.988 1.819 1.00 0.57 H new ATOM 0 HB3 CYS A 57 -6.987 -3.966 2.093 1.00 0.57 H new ATOM 821 N PRO A 58 -8.548 -3.858 4.209 1.00 1.31 N ATOM 822 CA PRO A 58 -9.239 -4.840 5.027 1.00 1.67 C ATOM 823 C PRO A 58 -8.707 -6.249 4.757 1.00 1.70 C ATOM 824 O PRO A 58 -8.007 -6.474 3.770 1.00 2.96 O ATOM 825 CB PRO A 58 -10.709 -4.683 4.674 1.00 2.31 C ATOM 826 CG PRO A 58 -10.741 -3.948 3.344 1.00 2.41 C ATOM 827 CD PRO A 58 -9.356 -3.374 3.094 1.00 1.74 C ATOM 0 HA PRO A 58 -9.081 -4.684 6.094 1.00 1.67 H new ATOM 0 HB2 PRO A 58 -11.198 -5.654 4.596 1.00 2.31 H new ATOM 0 HB3 PRO A 58 -11.238 -4.121 5.444 1.00 2.31 H new ATOM 0 HG2 PRO A 58 -11.023 -4.627 2.540 1.00 2.41 H new ATOM 0 HG3 PRO A 58 -11.486 -3.152 3.366 1.00 2.41 H new ATOM 0 HD2 PRO A 58 -8.954 -3.711 2.138 1.00 1.74 H new ATOM 0 HD3 PRO A 58 -9.378 -2.285 3.064 1.00 1.74 H new ATOM 835 N THR A 59 -9.059 -7.162 5.651 1.00 1.74 N ATOM 836 CA THR A 59 -8.626 -8.543 5.521 1.00 1.87 C ATOM 837 C THR A 59 -9.191 -9.160 4.240 1.00 1.89 C ATOM 838 O THR A 59 -8.765 -10.239 3.828 1.00 2.92 O ATOM 839 CB THR A 59 -9.041 -9.289 6.791 1.00 2.41 C ATOM 840 OG1 THR A 59 -8.217 -8.728 7.809 1.00 3.07 O ATOM 841 CG2 THR A 59 -8.640 -10.765 6.759 1.00 3.26 C ATOM 0 H THR A 59 -9.639 -6.972 6.468 1.00 1.74 H new ATOM 0 HA THR A 59 -7.542 -8.612 5.426 1.00 1.87 H new ATOM 0 HB THR A 59 -10.120 -9.208 6.923 1.00 2.41 H new ATOM 0 HG1 THR A 59 -8.422 -9.154 8.667 1.00 3.07 H new ATOM 0 HG21 THR A 59 -8.957 -11.248 7.683 1.00 3.26 H new ATOM 0 HG22 THR A 59 -9.119 -11.254 5.911 1.00 3.26 H new ATOM 0 HG23 THR A 59 -7.557 -10.846 6.661 1.00 3.26 H new ATOM 849 N ASP A 60 -10.139 -8.450 3.647 1.00 1.42 N ATOM 850 CA ASP A 60 -10.766 -8.916 2.421 1.00 1.59 C ATOM 851 C ASP A 60 -9.684 -9.379 1.444 1.00 1.28 C ATOM 852 O ASP A 60 -9.943 -10.204 0.570 1.00 1.44 O ATOM 853 CB ASP A 60 -11.561 -7.795 1.750 1.00 1.88 C ATOM 854 CG ASP A 60 -13.074 -8.017 1.698 1.00 2.65 C ATOM 855 OD1 ASP A 60 -13.474 -9.078 1.171 1.00 3.48 O ATOM 856 OD2 ASP A 60 -13.796 -7.122 2.186 1.00 3.30 O ATOM 0 H ASP A 60 -10.488 -7.556 3.992 1.00 1.42 H new ATOM 0 HA ASP A 60 -11.440 -9.734 2.676 1.00 1.59 H new ATOM 0 HB2 ASP A 60 -11.364 -6.863 2.279 1.00 1.88 H new ATOM 0 HB3 ASP A 60 -11.192 -7.668 0.732 1.00 1.88 H new ATOM 861 N PHE A 61 -8.492 -8.826 1.625 1.00 1.01 N ATOM 862 CA PHE A 61 -7.369 -9.172 0.770 1.00 0.98 C ATOM 863 C PHE A 61 -6.150 -9.572 1.602 1.00 1.06 C ATOM 864 O PHE A 61 -5.834 -10.756 1.718 1.00 1.43 O ATOM 865 CB PHE A 61 -7.028 -7.924 -0.047 1.00 1.02 C ATOM 866 CG PHE A 61 -7.315 -8.063 -1.543 1.00 1.07 C ATOM 867 CD1 PHE A 61 -6.685 -9.024 -2.271 1.00 2.00 C ATOM 868 CD2 PHE A 61 -8.200 -7.224 -2.147 1.00 1.85 C ATOM 869 CE1 PHE A 61 -6.951 -9.151 -3.659 1.00 2.30 C ATOM 870 CE2 PHE A 61 -8.466 -7.352 -3.536 1.00 1.99 C ATOM 871 CZ PHE A 61 -7.836 -8.313 -4.263 1.00 1.72 C ATOM 0 H PHE A 61 -8.280 -8.141 2.351 1.00 1.01 H new ATOM 0 HA PHE A 61 -7.632 -10.016 0.132 1.00 0.98 H new ATOM 0 HB2 PHE A 61 -7.595 -7.080 0.345 1.00 1.02 H new ATOM 0 HB3 PHE A 61 -5.972 -7.690 0.090 1.00 1.02 H new ATOM 0 HD1 PHE A 61 -5.982 -9.690 -1.793 1.00 2.00 H new ATOM 0 HD2 PHE A 61 -8.700 -6.461 -1.570 1.00 1.85 H new ATOM 0 HE1 PHE A 61 -6.450 -9.914 -4.237 1.00 2.30 H new ATOM 0 HE2 PHE A 61 -9.169 -6.686 -4.015 1.00 1.99 H new ATOM 0 HZ PHE A 61 -8.038 -8.411 -5.319 1.00 1.72 H new ATOM 881 N LEU A 62 -5.496 -8.563 2.159 1.00 0.95 N ATOM 882 CA LEU A 62 -4.318 -8.795 2.976 1.00 1.16 C ATOM 883 C LEU A 62 -4.665 -9.777 4.097 1.00 1.22 C ATOM 884 O LEU A 62 -5.523 -9.493 4.932 1.00 1.78 O ATOM 885 CB LEU A 62 -3.744 -7.468 3.477 1.00 1.58 C ATOM 886 CG LEU A 62 -4.703 -6.579 4.273 1.00 1.68 C ATOM 887 CD1 LEU A 62 -4.117 -6.228 5.641 1.00 2.38 C ATOM 888 CD2 LEU A 62 -5.085 -5.332 3.475 1.00 2.77 C ATOM 0 H LEU A 62 -5.760 -7.583 2.060 1.00 0.95 H new ATOM 0 HA LEU A 62 -3.527 -9.254 2.383 1.00 1.16 H new ATOM 0 HB2 LEU A 62 -2.877 -7.683 4.101 1.00 1.58 H new ATOM 0 HB3 LEU A 62 -3.385 -6.902 2.617 1.00 1.58 H new ATOM 0 HG LEU A 62 -5.621 -7.140 4.451 1.00 1.68 H new ATOM 0 HD11 LEU A 62 -4.818 -5.596 6.186 1.00 2.38 H new ATOM 0 HD12 LEU A 62 -3.939 -7.143 6.206 1.00 2.38 H new ATOM 0 HD13 LEU A 62 -3.176 -5.695 5.508 1.00 2.38 H new ATOM 0 HD21 LEU A 62 -5.767 -4.718 4.064 1.00 2.77 H new ATOM 0 HD22 LEU A 62 -4.187 -4.758 3.245 1.00 2.77 H new ATOM 0 HD23 LEU A 62 -5.574 -5.629 2.547 1.00 2.77 H new ATOM 900 N SER A 63 -3.980 -10.911 4.080 1.00 1.46 N ATOM 901 CA SER A 63 -4.205 -11.936 5.085 1.00 1.85 C ATOM 902 C SER A 63 -3.258 -13.114 4.851 1.00 1.80 C ATOM 903 O SER A 63 -3.666 -14.272 4.941 1.00 2.88 O ATOM 904 CB SER A 63 -5.659 -12.413 5.069 1.00 3.19 C ATOM 905 OG SER A 63 -5.937 -13.314 6.136 1.00 4.10 O ATOM 0 H SER A 63 -3.269 -11.143 3.386 1.00 1.46 H new ATOM 0 HA SER A 63 -4.003 -11.504 6.065 1.00 1.85 H new ATOM 0 HB2 SER A 63 -6.324 -11.552 5.139 1.00 3.19 H new ATOM 0 HB3 SER A 63 -5.870 -12.902 4.118 1.00 3.19 H new ATOM 0 HG SER A 63 -5.257 -14.019 6.154 1.00 4.10 H new ATOM 911 N ILE A 64 -2.010 -12.779 4.557 1.00 1.78 N ATOM 912 CA ILE A 64 -1.001 -13.796 4.309 1.00 2.83 C ATOM 913 C ILE A 64 0.166 -13.594 5.278 1.00 2.09 C ATOM 914 O ILE A 64 0.347 -14.375 6.210 1.00 2.17 O ATOM 915 CB ILE A 64 -0.587 -13.792 2.837 1.00 4.31 C ATOM 916 CG1 ILE A 64 -1.766 -14.163 1.934 1.00 5.19 C ATOM 917 CG2 ILE A 64 0.621 -14.703 2.605 1.00 5.40 C ATOM 918 CD1 ILE A 64 -1.962 -13.120 0.833 1.00 6.28 C ATOM 0 H ILE A 64 -1.674 -11.818 4.485 1.00 1.78 H new ATOM 0 HA ILE A 64 -1.406 -14.790 4.498 1.00 2.83 H new ATOM 0 HB ILE A 64 -0.284 -12.780 2.570 1.00 4.31 H new ATOM 0 HG12 ILE A 64 -1.592 -15.141 1.486 1.00 5.19 H new ATOM 0 HG13 ILE A 64 -2.675 -14.243 2.531 1.00 5.19 H new ATOM 0 HG21 ILE A 64 0.895 -14.682 1.550 1.00 5.40 H new ATOM 0 HG22 ILE A 64 1.461 -14.353 3.205 1.00 5.40 H new ATOM 0 HG23 ILE A 64 0.368 -15.723 2.894 1.00 5.40 H new ATOM 0 HD11 ILE A 64 -2.806 -13.407 0.206 1.00 6.28 H new ATOM 0 HD12 ILE A 64 -2.160 -12.148 1.284 1.00 6.28 H new ATOM 0 HD13 ILE A 64 -1.060 -13.061 0.223 1.00 6.28 H new ATOM 930 N ARG A 65 0.931 -12.542 5.022 1.00 1.79 N ATOM 931 CA ARG A 65 2.076 -12.229 5.859 1.00 1.25 C ATOM 932 C ARG A 65 1.663 -11.289 6.993 1.00 1.43 C ATOM 933 O ARG A 65 0.636 -10.618 6.905 1.00 2.73 O ATOM 934 CB ARG A 65 3.192 -11.572 5.042 1.00 1.21 C ATOM 935 CG ARG A 65 4.114 -12.627 4.427 1.00 1.68 C ATOM 936 CD ARG A 65 3.707 -12.936 2.984 1.00 2.23 C ATOM 937 NE ARG A 65 4.212 -14.270 2.591 1.00 2.80 N ATOM 938 CZ ARG A 65 5.467 -14.509 2.186 1.00 3.15 C ATOM 939 NH1 ARG A 65 6.352 -13.505 2.118 1.00 3.61 N ATOM 940 NH2 ARG A 65 5.837 -15.752 1.849 1.00 3.82 N ATOM 0 H ARG A 65 0.780 -11.896 4.247 1.00 1.79 H new ATOM 0 HA ARG A 65 2.448 -13.165 6.276 1.00 1.25 H new ATOM 0 HB2 ARG A 65 2.757 -10.959 4.253 1.00 1.21 H new ATOM 0 HB3 ARG A 65 3.771 -10.905 5.681 1.00 1.21 H new ATOM 0 HG2 ARG A 65 5.145 -12.273 4.450 1.00 1.68 H new ATOM 0 HG3 ARG A 65 4.077 -13.539 5.022 1.00 1.68 H new ATOM 0 HD2 ARG A 65 2.622 -12.906 2.889 1.00 2.23 H new ATOM 0 HD3 ARG A 65 4.106 -12.175 2.314 1.00 2.23 H new ATOM 0 HE ARG A 65 3.564 -15.057 2.631 1.00 2.80 H new ATOM 0 HH11 ARG A 65 6.070 -12.559 2.375 1.00 3.61 H new ATOM 0 HH12 ARG A 65 7.307 -13.687 1.810 1.00 3.61 H new ATOM 0 HH21 ARG A 65 5.163 -16.516 1.901 1.00 3.82 H new ATOM 0 HH22 ARG A 65 6.792 -15.934 1.541 1.00 3.82 H new ATOM 954 N VAL A 66 2.486 -11.269 8.032 1.00 1.49 N ATOM 955 CA VAL A 66 2.219 -10.422 9.182 1.00 1.65 C ATOM 956 C VAL A 66 3.468 -9.600 9.505 1.00 1.59 C ATOM 957 O VAL A 66 4.526 -10.156 9.792 1.00 2.13 O ATOM 958 CB VAL A 66 1.744 -11.275 10.361 1.00 2.30 C ATOM 959 CG1 VAL A 66 2.791 -12.327 10.734 1.00 3.32 C ATOM 960 CG2 VAL A 66 1.394 -10.400 11.565 1.00 3.15 C ATOM 0 H VAL A 66 3.338 -11.826 8.101 1.00 1.49 H new ATOM 0 HA VAL A 66 1.415 -9.720 8.961 1.00 1.65 H new ATOM 0 HB VAL A 66 0.839 -11.798 10.052 1.00 2.30 H new ATOM 0 HG11 VAL A 66 2.428 -12.919 11.574 1.00 3.32 H new ATOM 0 HG12 VAL A 66 2.970 -12.980 9.880 1.00 3.32 H new ATOM 0 HG13 VAL A 66 3.721 -11.832 11.014 1.00 3.32 H new ATOM 0 HG21 VAL A 66 1.060 -11.031 12.388 1.00 3.15 H new ATOM 0 HG22 VAL A 66 2.275 -9.837 11.874 1.00 3.15 H new ATOM 0 HG23 VAL A 66 0.598 -9.707 11.292 1.00 3.15 H new ATOM 970 N TYR A 67 3.303 -8.286 9.447 1.00 1.33 N ATOM 971 CA TYR A 67 4.403 -7.381 9.729 1.00 1.58 C ATOM 972 C TYR A 67 4.178 -6.637 11.047 1.00 1.81 C ATOM 973 O TYR A 67 4.869 -6.889 12.033 1.00 2.44 O ATOM 974 CB TYR A 67 4.421 -6.367 8.583 1.00 1.88 C ATOM 975 CG TYR A 67 5.500 -6.634 7.533 1.00 2.14 C ATOM 976 CD1 TYR A 67 6.819 -6.768 7.916 1.00 2.97 C ATOM 977 CD2 TYR A 67 5.155 -6.741 6.200 1.00 2.60 C ATOM 978 CE1 TYR A 67 7.835 -7.019 6.928 1.00 3.44 C ATOM 979 CE2 TYR A 67 6.171 -6.992 5.212 1.00 3.03 C ATOM 980 CZ TYR A 67 7.461 -7.119 5.624 1.00 3.13 C ATOM 981 OH TYR A 67 8.421 -7.357 4.690 1.00 3.73 O ATOM 0 H TYR A 67 2.424 -7.827 9.209 1.00 1.33 H new ATOM 0 HA TYR A 67 5.339 -7.932 9.815 1.00 1.58 H new ATOM 0 HB2 TYR A 67 3.446 -6.368 8.096 1.00 1.88 H new ATOM 0 HB3 TYR A 67 4.570 -5.369 8.996 1.00 1.88 H new ATOM 0 HD1 TYR A 67 7.089 -6.684 8.958 1.00 2.97 H new ATOM 0 HD2 TYR A 67 4.123 -6.636 5.899 1.00 2.60 H new ATOM 0 HE1 TYR A 67 8.871 -7.126 7.215 1.00 3.44 H new ATOM 0 HE2 TYR A 67 5.915 -7.078 4.166 1.00 3.03 H new ATOM 0 HH TYR A 67 8.009 -7.405 3.802 1.00 3.73 H new ATOM 991 N LEU A 68 3.206 -5.737 11.023 1.00 1.66 N ATOM 992 CA LEU A 68 2.881 -4.955 12.205 1.00 2.07 C ATOM 993 C LEU A 68 2.935 -5.858 13.439 1.00 2.73 C ATOM 994 O LEU A 68 2.232 -6.866 13.507 1.00 3.56 O ATOM 995 CB LEU A 68 1.539 -4.242 12.022 1.00 2.12 C ATOM 996 CG LEU A 68 1.612 -2.741 11.734 1.00 2.23 C ATOM 997 CD1 LEU A 68 2.397 -2.011 12.825 1.00 3.07 C ATOM 998 CD2 LEU A 68 2.184 -2.477 10.340 1.00 1.99 C ATOM 0 H LEU A 68 2.633 -5.532 10.205 1.00 1.66 H new ATOM 0 HA LEU A 68 3.618 -4.166 12.355 1.00 2.07 H new ATOM 0 HB2 LEU A 68 1.003 -4.723 11.204 1.00 2.12 H new ATOM 0 HB3 LEU A 68 0.945 -4.391 12.924 1.00 2.12 H new ATOM 0 HG LEU A 68 0.598 -2.341 11.746 1.00 2.23 H new ATOM 0 HD11 LEU A 68 2.434 -0.946 12.596 1.00 3.07 H new ATOM 0 HD12 LEU A 68 1.906 -2.159 13.787 1.00 3.07 H new ATOM 0 HD13 LEU A 68 3.411 -2.408 12.871 1.00 3.07 H new ATOM 0 HD21 LEU A 68 2.225 -1.403 10.161 1.00 1.99 H new ATOM 0 HD22 LEU A 68 3.189 -2.894 10.274 1.00 1.99 H new ATOM 0 HD23 LEU A 68 1.546 -2.946 9.590 1.00 1.99 H new ATOM 1010 N GLY A 69 3.775 -5.464 14.384 1.00 3.04 N ATOM 1011 CA GLY A 69 3.929 -6.225 15.612 1.00 3.80 C ATOM 1012 C GLY A 69 4.515 -7.610 15.329 1.00 3.59 C ATOM 1013 O GLY A 69 3.902 -8.625 15.657 1.00 4.22 O ATOM 0 H GLY A 69 4.356 -4.628 14.324 1.00 3.04 H new ATOM 0 HA2 GLY A 69 4.579 -5.685 16.300 1.00 3.80 H new ATOM 0 HA3 GLY A 69 2.962 -6.329 16.103 1.00 3.80 H new ATOM 1017 N ALA A 70 5.692 -7.607 14.722 1.00 2.96 N ATOM 1018 CA ALA A 70 6.367 -8.851 14.391 1.00 3.02 C ATOM 1019 C ALA A 70 7.878 -8.615 14.368 1.00 2.92 C ATOM 1020 O ALA A 70 8.620 -9.247 15.119 1.00 3.20 O ATOM 1021 CB ALA A 70 5.838 -9.378 13.057 1.00 3.09 C ATOM 0 H ALA A 70 6.196 -6.763 14.450 1.00 2.96 H new ATOM 0 HA ALA A 70 6.164 -9.611 15.145 1.00 3.02 H new ATOM 0 HB1 ALA A 70 6.344 -10.311 12.808 1.00 3.09 H new ATOM 0 HB2 ALA A 70 4.766 -9.556 13.136 1.00 3.09 H new ATOM 0 HB3 ALA A 70 6.027 -8.643 12.275 1.00 3.09 H new ATOM 1027 N GLU A 71 8.290 -7.706 13.497 1.00 2.80 N ATOM 1028 CA GLU A 71 9.700 -7.379 13.366 1.00 3.17 C ATOM 1029 C GLU A 71 10.328 -7.174 14.746 1.00 3.42 C ATOM 1030 O GLU A 71 11.493 -7.507 14.958 1.00 3.80 O ATOM 1031 CB GLU A 71 9.897 -6.144 12.486 1.00 3.51 C ATOM 1032 CG GLU A 71 9.013 -4.988 12.957 1.00 4.52 C ATOM 1033 CD GLU A 71 7.687 -4.963 12.192 1.00 5.20 C ATOM 1034 OE1 GLU A 71 7.725 -4.571 11.005 1.00 5.67 O ATOM 1035 OE2 GLU A 71 6.668 -5.337 12.811 1.00 5.96 O ATOM 0 H GLU A 71 7.672 -7.185 12.875 1.00 2.80 H new ATOM 0 HA GLU A 71 10.203 -8.215 12.880 1.00 3.17 H new ATOM 0 HB2 GLU A 71 10.943 -5.839 12.510 1.00 3.51 H new ATOM 0 HB3 GLU A 71 9.660 -6.389 11.451 1.00 3.51 H new ATOM 0 HG2 GLU A 71 8.819 -5.086 14.025 1.00 4.52 H new ATOM 0 HG3 GLU A 71 9.537 -4.043 12.814 1.00 4.52 H new ATOM 1042 N THR A 72 9.528 -6.628 15.650 1.00 3.98 N ATOM 1043 CA THR A 72 9.991 -6.376 17.004 1.00 4.74 C ATOM 1044 C THR A 72 11.426 -5.847 16.987 1.00 4.55 C ATOM 1045 O THR A 72 12.246 -6.240 17.815 1.00 5.08 O ATOM 1046 CB THR A 72 9.829 -7.668 17.808 1.00 5.91 C ATOM 1047 OG1 THR A 72 10.536 -8.641 17.045 1.00 6.21 O ATOM 1048 CG2 THR A 72 8.386 -8.176 17.816 1.00 6.69 C ATOM 0 H THR A 72 8.562 -6.353 15.471 1.00 3.98 H new ATOM 0 HA THR A 72 9.397 -5.600 17.487 1.00 4.74 H new ATOM 0 HB THR A 72 10.160 -7.502 18.833 1.00 5.91 H new ATOM 0 HG1 THR A 72 9.926 -9.059 16.402 1.00 6.21 H new ATOM 0 HG21 THR A 72 8.327 -9.094 18.400 1.00 6.69 H new ATOM 0 HG22 THR A 72 7.737 -7.421 18.260 1.00 6.69 H new ATOM 0 HG23 THR A 72 8.065 -8.375 16.794 1.00 6.69 H new ATOM 1056 N THR A 73 11.686 -4.964 16.035 1.00 4.68 N ATOM 1057 CA THR A 73 13.008 -4.376 15.898 1.00 5.73 C ATOM 1058 C THR A 73 13.344 -3.528 17.126 1.00 6.74 C ATOM 1059 O THR A 73 14.485 -3.101 17.297 1.00 7.50 O ATOM 1060 CB THR A 73 13.042 -3.587 14.588 1.00 6.85 C ATOM 1061 OG1 THR A 73 14.383 -3.112 14.503 1.00 8.06 O ATOM 1062 CG2 THR A 73 12.197 -2.313 14.648 1.00 8.27 C ATOM 0 H THR A 73 11.003 -4.641 15.350 1.00 4.68 H new ATOM 0 HA THR A 73 13.779 -5.145 15.851 1.00 5.73 H new ATOM 0 HB THR A 73 12.686 -4.219 13.775 1.00 6.85 H new ATOM 0 HG1 THR A 73 14.787 -3.112 15.396 1.00 8.06 H new ATOM 0 HG21 THR A 73 12.257 -1.792 13.693 1.00 8.27 H new ATOM 0 HG22 THR A 73 11.159 -2.574 14.855 1.00 8.27 H new ATOM 0 HG23 THR A 73 12.572 -1.664 15.439 1.00 8.27 H new ATOM 1070 N ARG A 74 12.330 -3.310 17.951 1.00 7.28 N ATOM 1071 CA ARG A 74 12.503 -2.521 19.158 1.00 8.99 C ATOM 1072 C ARG A 74 12.611 -3.436 20.380 1.00 9.20 C ATOM 1073 O ARG A 74 13.041 -3.004 21.447 1.00 10.55 O ATOM 1074 CB ARG A 74 11.335 -1.553 19.356 1.00 10.57 C ATOM 1075 CG ARG A 74 10.041 -2.310 19.661 1.00 10.49 C ATOM 1076 CD ARG A 74 9.153 -2.400 18.419 1.00 9.97 C ATOM 1077 NE ARG A 74 7.729 -2.280 18.805 1.00 11.58 N ATOM 1078 CZ ARG A 74 6.766 -1.822 17.993 1.00 12.28 C ATOM 1079 NH1 ARG A 74 7.069 -1.439 16.745 1.00 11.60 N ATOM 1080 NH2 ARG A 74 5.501 -1.749 18.428 1.00 13.89 N ATOM 0 H ARG A 74 11.385 -3.667 17.807 1.00 7.28 H new ATOM 0 HA ARG A 74 13.422 -1.946 19.048 1.00 8.99 H new ATOM 0 HB2 ARG A 74 11.561 -0.868 20.173 1.00 10.57 H new ATOM 0 HB3 ARG A 74 11.204 -0.948 18.459 1.00 10.57 H new ATOM 0 HG2 ARG A 74 10.277 -3.313 20.017 1.00 10.49 H new ATOM 0 HG3 ARG A 74 9.501 -1.806 20.463 1.00 10.49 H new ATOM 0 HD2 ARG A 74 9.416 -1.609 17.716 1.00 9.97 H new ATOM 0 HD3 ARG A 74 9.321 -3.349 17.909 1.00 9.97 H new ATOM 0 HE ARG A 74 7.464 -2.564 19.748 1.00 11.58 H new ATOM 0 HH11 ARG A 74 8.032 -1.496 16.414 1.00 11.60 H new ATOM 0 HH12 ARG A 74 6.337 -1.090 16.127 1.00 11.60 H new ATOM 0 HH21 ARG A 74 5.270 -2.042 19.377 1.00 13.89 H new ATOM 0 HH22 ARG A 74 4.768 -1.400 17.810 1.00 13.89 H new ATOM 1094 N SER A 75 12.213 -4.684 20.181 1.00 8.28 N ATOM 1095 CA SER A 75 12.258 -5.664 21.253 1.00 9.31 C ATOM 1096 C SER A 75 13.187 -6.817 20.868 1.00 8.64 C ATOM 1097 O SER A 75 13.342 -7.774 21.625 1.00 9.91 O ATOM 1098 CB SER A 75 10.859 -6.194 21.575 1.00 10.23 C ATOM 1099 OG SER A 75 10.739 -6.588 22.939 1.00 12.09 O ATOM 0 H SER A 75 11.858 -5.039 19.293 1.00 8.28 H new ATOM 0 HA SER A 75 12.646 -5.176 22.147 1.00 9.31 H new ATOM 0 HB2 SER A 75 10.120 -5.424 21.353 1.00 10.23 H new ATOM 0 HB3 SER A 75 10.636 -7.045 20.931 1.00 10.23 H new ATOM 0 HG SER A 75 9.832 -6.919 23.105 1.00 12.09 H new ATOM 1105 N MET A 76 13.783 -6.687 19.692 1.00 7.25 N ATOM 1106 CA MET A 76 14.693 -7.707 19.197 1.00 7.43 C ATOM 1107 C MET A 76 15.876 -7.075 18.461 1.00 7.85 C ATOM 1108 O MET A 76 17.016 -7.507 18.624 1.00 9.00 O ATOM 1109 CB MET A 76 13.943 -8.645 18.249 1.00 7.34 C ATOM 1110 CG MET A 76 13.899 -10.069 18.808 1.00 8.41 C ATOM 1111 SD MET A 76 14.663 -11.200 17.658 1.00 9.65 S ATOM 1112 CE MET A 76 13.484 -11.124 16.319 1.00 10.07 C ATOM 0 H MET A 76 13.654 -5.891 19.067 1.00 7.25 H new ATOM 0 HA MET A 76 15.077 -8.269 20.048 1.00 7.43 H new ATOM 0 HB2 MET A 76 12.928 -8.279 18.097 1.00 7.34 H new ATOM 0 HB3 MET A 76 14.430 -8.648 17.274 1.00 7.34 H new ATOM 0 HG2 MET A 76 14.416 -10.108 19.767 1.00 8.41 H new ATOM 0 HG3 MET A 76 12.866 -10.365 18.990 1.00 8.41 H new ATOM 0 HE1 MET A 76 13.584 -12.012 15.695 1.00 10.07 H new ATOM 0 HE2 MET A 76 12.474 -11.079 16.726 1.00 10.07 H new ATOM 0 HE3 MET A 76 13.673 -10.235 15.718 1.00 10.07 H new ATOM 1122 N GLY A 77 15.565 -6.062 17.666 1.00 7.55 N ATOM 1123 CA GLY A 77 16.588 -5.366 16.904 1.00 8.32 C ATOM 1124 C GLY A 77 17.304 -4.327 17.768 1.00 8.87 C ATOM 1125 O GLY A 77 17.518 -3.196 17.336 1.00 9.60 O ATOM 0 H GLY A 77 14.618 -5.706 17.533 1.00 7.55 H new ATOM 0 HA2 GLY A 77 17.311 -6.085 16.519 1.00 8.32 H new ATOM 0 HA3 GLY A 77 16.135 -4.877 16.042 1.00 8.32 H new ATOM 1129 N LEU A 78 17.655 -4.748 18.975 1.00 8.93 N ATOM 1130 CA LEU A 78 18.342 -3.868 19.904 1.00 9.81 C ATOM 1131 C LEU A 78 19.790 -4.334 20.064 1.00 10.16 C ATOM 1132 O LEU A 78 20.722 -3.557 19.862 1.00 10.93 O ATOM 1133 CB LEU A 78 17.575 -3.779 21.225 1.00 10.31 C ATOM 1134 CG LEU A 78 16.054 -3.911 21.127 1.00 10.56 C ATOM 1135 CD1 LEU A 78 15.383 -3.500 22.440 1.00 11.29 C ATOM 1136 CD2 LEU A 78 15.510 -3.121 19.934 1.00 10.94 C ATOM 0 H LEU A 78 17.476 -5.687 19.330 1.00 8.93 H new ATOM 0 HA LEU A 78 18.375 -2.851 19.512 1.00 9.81 H new ATOM 0 HB2 LEU A 78 17.945 -4.559 21.891 1.00 10.31 H new ATOM 0 HB3 LEU A 78 17.807 -2.823 21.694 1.00 10.31 H new ATOM 0 HG LEU A 78 15.813 -4.960 20.955 1.00 10.56 H new ATOM 0 HD11 LEU A 78 14.302 -3.603 22.344 1.00 11.29 H new ATOM 0 HD12 LEU A 78 15.738 -4.141 23.247 1.00 11.29 H new ATOM 0 HD13 LEU A 78 15.630 -2.463 22.666 1.00 11.29 H new ATOM 0 HD21 LEU A 78 14.427 -3.232 19.888 1.00 10.94 H new ATOM 0 HD22 LEU A 78 15.762 -2.067 20.050 1.00 10.94 H new ATOM 0 HD23 LEU A 78 15.953 -3.501 19.013 1.00 10.94 H new ATOM 1148 N ALA A 79 19.935 -5.601 20.427 1.00 9.93 N ATOM 1149 CA ALA A 79 21.254 -6.179 20.616 1.00 10.66 C ATOM 1150 C ALA A 79 21.342 -7.500 19.848 1.00 11.02 C ATOM 1151 O ALA A 79 22.340 -7.769 19.182 1.00 11.55 O ATOM 1152 CB ALA A 79 21.524 -6.355 22.112 1.00 11.46 C ATOM 0 H ALA A 79 19.160 -6.243 20.595 1.00 9.93 H new ATOM 0 HA ALA A 79 22.024 -5.516 20.221 1.00 10.66 H new ATOM 0 HB1 ALA A 79 22.514 -6.789 22.255 1.00 11.46 H new ATOM 0 HB2 ALA A 79 21.478 -5.385 22.607 1.00 11.46 H new ATOM 0 HB3 ALA A 79 20.772 -7.017 22.542 1.00 11.46 H new ATOM 1158 N TYR A 80 20.284 -8.288 19.967 1.00 11.01 N ATOM 1159 CA TYR A 80 20.229 -9.573 19.292 1.00 11.72 C ATOM 1160 C TYR A 80 20.599 -9.433 17.815 1.00 11.78 C ATOM 1161 O TYR A 80 21.166 -10.351 17.222 1.00 12.43 O ATOM 1162 CB TYR A 80 18.778 -10.045 19.400 1.00 11.65 C ATOM 1163 CG TYR A 80 18.238 -10.077 20.831 1.00 12.68 C ATOM 1164 CD1 TYR A 80 18.445 -11.188 21.622 1.00 13.88 C ATOM 1165 CD2 TYR A 80 17.544 -8.993 21.331 1.00 12.78 C ATOM 1166 CE1 TYR A 80 17.937 -11.217 22.969 1.00 15.13 C ATOM 1167 CE2 TYR A 80 17.037 -9.022 22.678 1.00 14.11 C ATOM 1168 CZ TYR A 80 17.257 -10.133 23.430 1.00 15.17 C ATOM 1169 OH TYR A 80 16.778 -10.161 24.703 1.00 16.59 O ATOM 0 H TYR A 80 19.458 -8.061 20.521 1.00 11.01 H new ATOM 0 HA TYR A 80 20.931 -10.274 19.744 1.00 11.72 H new ATOM 0 HB2 TYR A 80 18.148 -9.389 18.800 1.00 11.65 H new ATOM 0 HB3 TYR A 80 18.699 -11.044 18.970 1.00 11.65 H new ATOM 0 HD1 TYR A 80 18.988 -12.036 21.231 1.00 13.88 H new ATOM 0 HD2 TYR A 80 17.382 -8.123 20.711 1.00 12.78 H new ATOM 0 HE1 TYR A 80 18.092 -12.080 23.599 1.00 15.13 H new ATOM 0 HE2 TYR A 80 16.494 -8.180 23.082 1.00 14.11 H new ATOM 0 HH TYR A 80 16.315 -9.319 24.897 1.00 16.59 H new TER 1179 TYR A 80 HETATM 1180 FE1 SF4 A 81 -5.730 1.239 -1.685 1.00 0.54 FE HETATM 1181 FE2 SF4 A 81 -6.938 2.405 0.377 1.00 0.56 FE HETATM 1182 FE3 SF4 A 81 -4.182 1.729 0.696 1.00 0.59 FE HETATM 1183 FE4 SF4 A 81 -6.237 -0.249 0.429 1.00 0.55 FE HETATM 1184 S1 SF4 A 81 -5.893 1.132 2.133 1.00 0.54 S HETATM 1185 S2 SF4 A 81 -4.155 0.037 -0.743 1.00 0.67 S HETATM 1186 S3 SF4 A 81 -7.726 0.752 -0.844 1.00 0.59 S HETATM 1187 S4 SF4 A 81 -5.248 3.383 -0.680 1.00 0.61 S HETATM 1188 FE1 SF4 A 82 7.464 3.254 6.555 1.00 0.77 FE HETATM 1189 FE2 SF4 A 82 6.802 5.178 8.242 1.00 1.04 FE HETATM 1190 FE3 SF4 A 82 4.999 3.078 7.496 1.00 0.93 FE HETATM 1191 FE4 SF4 A 82 5.649 5.104 5.749 1.00 0.87 FE HETATM 1192 S1 SF4 A 82 4.483 5.254 7.633 1.00 1.00 S HETATM 1193 S2 SF4 A 82 5.667 2.718 5.409 1.00 0.88 S HETATM 1194 S3 SF4 A 82 7.926 5.412 6.314 1.00 0.89 S HETATM 1195 S4 SF4 A 82 6.949 3.051 8.867 1.00 1.01 S