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 41 SER OG : rot -82:sc= -0.0378 USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 0.603 USER MOD Set 2.1: A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot -21:sc= 1.26 USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 3 SER OG : rot 180:sc= -0.303 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 134:sc= -2.37 USER MOD Single : A 14 THR OG1 : rot -59:sc= 0.97 USER MOD Single : A 15 GLN : amide:sc= -1.72 K(o=-1.7,f=-2.2) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.219 K(o=-0.22,f=-1.7) USER MOD Single : A 40 SER OG : rot -101:sc= -0.543 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.448 USER MOD Single : A 59 THR OG1 : rot -28:sc= 0.843 USER MOD Single : A 63 SER OG : rot -81:sc= 0.907 USER MOD Single : A 72 THR OG1 : rot -30:sc= 0.341 USER MOD Single : A 73 THR OG1 : rot 85:sc= 0.241 USER MOD Single : A 75 SER OG : rot 180:sc= -1.17 USER MOD Single : A 76 MET CE :methyl -108:sc= -0.312 (180deg=-2.59!) USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.223 -4.542 9.695 1.00 5.41 N ATOM 2 CA SER A 1 -5.422 -3.555 8.993 1.00 4.90 C ATOM 3 C SER A 1 -4.024 -3.481 9.610 1.00 3.98 C ATOM 4 O SER A 1 -3.788 -2.699 10.531 1.00 4.21 O ATOM 5 CB SER A 1 -6.090 -2.179 9.025 1.00 5.67 C ATOM 6 OG SER A 1 -7.005 -2.004 7.947 1.00 6.76 O ATOM 0 H1 SER A 1 -7.171 -4.586 9.270 1.00 5.41 H new ATOM 0 H2 SER A 1 -5.767 -5.474 9.622 1.00 5.41 H new ATOM 0 H3 SER A 1 -6.305 -4.274 10.696 1.00 5.41 H new ATOM 0 HA SER A 1 -5.337 -3.863 7.951 1.00 4.90 H new ATOM 0 HB2 SER A 1 -6.616 -2.054 9.971 1.00 5.67 H new ATOM 0 HB3 SER A 1 -5.325 -1.404 8.981 1.00 5.67 H new ATOM 0 HG SER A 1 -6.785 -2.630 7.226 1.00 6.76 H new ATOM 12 N HIS A 2 -3.133 -4.305 9.079 1.00 3.48 N ATOM 13 CA HIS A 2 -1.764 -4.342 9.567 1.00 2.82 C ATOM 14 C HIS A 2 -0.820 -4.698 8.418 1.00 2.24 C ATOM 15 O HIS A 2 -1.265 -5.103 7.345 1.00 2.49 O ATOM 16 CB HIS A 2 -1.637 -5.296 10.756 1.00 3.13 C ATOM 17 CG HIS A 2 -2.153 -6.689 10.485 1.00 3.84 C ATOM 18 ND1 HIS A 2 -1.403 -7.654 9.839 1.00 4.78 N ATOM 19 CD2 HIS A 2 -3.354 -7.266 10.780 1.00 4.82 C ATOM 20 CE1 HIS A 2 -2.127 -8.760 9.753 1.00 5.92 C ATOM 21 NE2 HIS A 2 -3.336 -8.518 10.336 1.00 5.80 N ATOM 0 H HIS A 2 -3.332 -4.952 8.316 1.00 3.48 H new ATOM 0 HA HIS A 2 -1.478 -3.356 9.934 1.00 2.82 H new ATOM 0 HB2 HIS A 2 -0.589 -5.359 11.048 1.00 3.13 H new ATOM 0 HB3 HIS A 2 -2.179 -4.877 11.604 1.00 3.13 H new ATOM 0 HD2 HIS A 2 -4.178 -6.787 11.288 1.00 4.82 H new ATOM 0 HE1 HIS A 2 -1.815 -9.690 9.301 1.00 5.92 H new ATOM 0 HE2 HIS A 2 -4.101 -9.188 10.418 1.00 5.80 H new ATOM 29 N SER A 3 0.469 -4.534 8.680 1.00 1.87 N ATOM 30 CA SER A 3 1.480 -4.834 7.681 1.00 1.53 C ATOM 31 C SER A 3 1.219 -4.022 6.411 1.00 1.43 C ATOM 32 O SER A 3 0.121 -3.500 6.219 1.00 1.83 O ATOM 33 CB SER A 3 1.510 -6.329 7.359 1.00 1.72 C ATOM 34 OG SER A 3 2.212 -6.600 6.149 1.00 2.63 O ATOM 0 H SER A 3 0.836 -4.197 9.570 1.00 1.87 H new ATOM 0 HA SER A 3 2.453 -4.558 8.087 1.00 1.53 H new ATOM 0 HB2 SER A 3 1.982 -6.867 8.181 1.00 1.72 H new ATOM 0 HB3 SER A 3 0.489 -6.703 7.278 1.00 1.72 H new ATOM 0 HG SER A 3 2.210 -7.565 5.979 1.00 2.63 H new ATOM 40 N VAL A 4 2.244 -3.940 5.577 1.00 1.31 N ATOM 41 CA VAL A 4 2.139 -3.200 4.331 1.00 1.29 C ATOM 42 C VAL A 4 2.983 -3.893 3.258 1.00 1.22 C ATOM 43 O VAL A 4 3.774 -3.247 2.573 1.00 1.92 O ATOM 44 CB VAL A 4 2.537 -1.740 4.553 1.00 1.49 C ATOM 45 CG1 VAL A 4 1.535 -1.031 5.468 1.00 2.18 C ATOM 46 CG2 VAL A 4 3.957 -1.639 5.115 1.00 2.85 C ATOM 0 H VAL A 4 3.153 -4.374 5.739 1.00 1.31 H new ATOM 0 HA VAL A 4 1.108 -3.191 3.979 1.00 1.29 H new ATOM 0 HB VAL A 4 2.522 -1.238 3.586 1.00 1.49 H new ATOM 0 HG11 VAL A 4 1.842 0.005 5.609 1.00 2.18 H new ATOM 0 HG12 VAL A 4 0.545 -1.058 5.013 1.00 2.18 H new ATOM 0 HG13 VAL A 4 1.504 -1.535 6.434 1.00 2.18 H new ATOM 0 HG21 VAL A 4 4.216 -0.591 5.264 1.00 2.85 H new ATOM 0 HG22 VAL A 4 4.009 -2.164 6.069 1.00 2.85 H new ATOM 0 HG23 VAL A 4 4.659 -2.090 4.413 1.00 2.85 H new ATOM 56 N LYS A 5 2.784 -5.198 3.146 1.00 0.83 N ATOM 57 CA LYS A 5 3.516 -5.985 2.169 1.00 0.84 C ATOM 58 C LYS A 5 2.985 -5.673 0.768 1.00 0.92 C ATOM 59 O LYS A 5 1.796 -5.408 0.595 1.00 1.32 O ATOM 60 CB LYS A 5 3.463 -7.471 2.530 1.00 0.95 C ATOM 61 CG LYS A 5 4.340 -8.296 1.586 1.00 1.73 C ATOM 62 CD LYS A 5 5.546 -8.878 2.327 1.00 1.98 C ATOM 63 CE LYS A 5 6.856 -8.320 1.768 1.00 2.64 C ATOM 64 NZ LYS A 5 7.995 -9.180 2.161 1.00 3.55 N ATOM 0 H LYS A 5 2.126 -5.730 3.716 1.00 0.83 H new ATOM 0 HA LYS A 5 4.572 -5.716 2.177 1.00 0.84 H new ATOM 0 HB2 LYS A 5 3.797 -7.611 3.558 1.00 0.95 H new ATOM 0 HB3 LYS A 5 2.433 -7.825 2.478 1.00 0.95 H new ATOM 0 HG2 LYS A 5 3.752 -9.104 1.150 1.00 1.73 H new ATOM 0 HG3 LYS A 5 4.682 -7.670 0.762 1.00 1.73 H new ATOM 0 HD2 LYS A 5 5.471 -8.645 3.389 1.00 1.98 H new ATOM 0 HD3 LYS A 5 5.542 -9.964 2.238 1.00 1.98 H new ATOM 0 HE2 LYS A 5 6.797 -8.258 0.681 1.00 2.64 H new ATOM 0 HE3 LYS A 5 7.013 -7.307 2.137 1.00 2.64 H new ATOM 0 HZ1 LYS A 5 8.877 -8.787 1.773 1.00 3.55 H new ATOM 0 HZ2 LYS A 5 8.060 -9.218 3.198 1.00 3.55 H new ATOM 0 HZ3 LYS A 5 7.850 -10.140 1.788 1.00 3.55 H new ATOM 78 N ILE A 6 3.892 -5.715 -0.196 1.00 1.02 N ATOM 79 CA ILE A 6 3.530 -5.440 -1.576 1.00 1.12 C ATOM 80 C ILE A 6 2.415 -6.396 -2.006 1.00 0.94 C ATOM 81 O ILE A 6 2.592 -7.613 -1.982 1.00 1.47 O ATOM 82 CB ILE A 6 4.767 -5.493 -2.476 1.00 1.49 C ATOM 83 CG1 ILE A 6 5.795 -4.441 -2.057 1.00 1.71 C ATOM 84 CG2 ILE A 6 4.378 -5.361 -3.950 1.00 2.00 C ATOM 85 CD1 ILE A 6 6.896 -5.062 -1.197 1.00 1.87 C ATOM 0 H ILE A 6 4.877 -5.935 -0.049 1.00 1.02 H new ATOM 0 HA ILE A 6 3.138 -4.428 -1.672 1.00 1.12 H new ATOM 0 HB ILE A 6 5.238 -6.469 -2.354 1.00 1.49 H new ATOM 0 HG12 ILE A 6 6.235 -3.984 -2.943 1.00 1.71 H new ATOM 0 HG13 ILE A 6 5.300 -3.645 -1.501 1.00 1.71 H new ATOM 0 HG21 ILE A 6 5.275 -5.402 -4.568 1.00 2.00 H new ATOM 0 HG22 ILE A 6 3.711 -6.178 -4.225 1.00 2.00 H new ATOM 0 HG23 ILE A 6 3.871 -4.409 -4.109 1.00 2.00 H new ATOM 0 HD11 ILE A 6 7.614 -4.292 -0.913 1.00 1.87 H new ATOM 0 HD12 ILE A 6 6.455 -5.496 -0.300 1.00 1.87 H new ATOM 0 HD13 ILE A 6 7.405 -5.841 -1.765 1.00 1.87 H new ATOM 97 N TYR A 7 1.291 -5.809 -2.390 1.00 0.81 N ATOM 98 CA TYR A 7 0.148 -6.592 -2.826 1.00 0.61 C ATOM 99 C TYR A 7 -0.873 -5.716 -3.555 1.00 0.50 C ATOM 100 O TYR A 7 -0.802 -4.490 -3.490 1.00 0.57 O ATOM 101 CB TYR A 7 -0.492 -7.147 -1.551 1.00 0.58 C ATOM 102 CG TYR A 7 0.261 -8.332 -0.942 1.00 0.78 C ATOM 103 CD1 TYR A 7 0.670 -9.377 -1.745 1.00 2.19 C ATOM 104 CD2 TYR A 7 0.530 -8.355 0.411 1.00 1.70 C ATOM 105 CE1 TYR A 7 1.378 -10.491 -1.171 1.00 2.39 C ATOM 106 CE2 TYR A 7 1.239 -9.469 0.986 1.00 1.79 C ATOM 107 CZ TYR A 7 1.628 -10.483 0.166 1.00 1.34 C ATOM 108 OH TYR A 7 2.298 -11.535 0.707 1.00 1.64 O ATOM 0 H TYR A 7 1.148 -4.799 -2.408 1.00 0.81 H new ATOM 0 HA TYR A 7 0.461 -7.377 -3.514 1.00 0.61 H new ATOM 0 HB2 TYR A 7 -0.553 -6.349 -0.811 1.00 0.58 H new ATOM 0 HB3 TYR A 7 -1.514 -7.455 -1.774 1.00 0.58 H new ATOM 0 HD1 TYR A 7 0.459 -9.359 -2.804 1.00 2.19 H new ATOM 0 HD2 TYR A 7 0.209 -7.537 1.039 1.00 1.70 H new ATOM 0 HE1 TYR A 7 1.704 -11.315 -1.788 1.00 2.39 H new ATOM 0 HE2 TYR A 7 1.457 -9.499 2.043 1.00 1.79 H new ATOM 0 HH TYR A 7 2.406 -11.393 1.671 1.00 1.64 H new ATOM 118 N ASP A 8 -1.799 -6.379 -4.232 1.00 0.42 N ATOM 119 CA ASP A 8 -2.833 -5.677 -4.972 1.00 0.43 C ATOM 120 C ASP A 8 -4.016 -5.395 -4.044 1.00 0.48 C ATOM 121 O ASP A 8 -5.169 -5.578 -4.430 1.00 0.66 O ATOM 122 CB ASP A 8 -3.340 -6.518 -6.144 1.00 0.57 C ATOM 123 CG ASP A 8 -4.290 -7.654 -5.760 1.00 1.06 C ATOM 124 OD1 ASP A 8 -3.777 -8.684 -5.272 1.00 1.44 O ATOM 125 OD2 ASP A 8 -5.510 -7.468 -5.963 1.00 2.49 O ATOM 0 H ASP A 8 -1.854 -7.396 -4.283 1.00 0.42 H new ATOM 0 HA ASP A 8 -2.404 -4.750 -5.354 1.00 0.43 H new ATOM 0 HB2 ASP A 8 -3.849 -5.861 -6.850 1.00 0.57 H new ATOM 0 HB3 ASP A 8 -2.482 -6.942 -6.665 1.00 0.57 H new ATOM 130 N THR A 9 -3.689 -4.953 -2.838 1.00 0.54 N ATOM 131 CA THR A 9 -4.712 -4.644 -1.853 1.00 0.68 C ATOM 132 C THR A 9 -5.195 -3.202 -2.020 1.00 0.56 C ATOM 133 O THR A 9 -4.627 -2.282 -1.434 1.00 0.62 O ATOM 134 CB THR A 9 -4.134 -4.934 -0.466 1.00 0.94 C ATOM 135 OG1 THR A 9 -5.010 -4.250 0.426 1.00 1.31 O ATOM 136 CG2 THR A 9 -2.778 -4.263 -0.244 1.00 1.00 C ATOM 0 H THR A 9 -2.731 -4.802 -2.521 1.00 0.54 H new ATOM 0 HA THR A 9 -5.595 -5.267 -1.991 1.00 0.68 H new ATOM 0 HB THR A 9 -4.031 -6.011 -0.335 1.00 0.94 H new ATOM 0 HG1 THR A 9 -5.242 -4.840 1.173 1.00 1.31 H new ATOM 0 HG21 THR A 9 -2.413 -4.501 0.755 1.00 1.00 H new ATOM 0 HG22 THR A 9 -2.067 -4.626 -0.986 1.00 1.00 H new ATOM 0 HG23 THR A 9 -2.886 -3.183 -0.343 1.00 1.00 H new ATOM 144 N CYS A 10 -6.239 -3.051 -2.821 1.00 0.51 N ATOM 145 CA CYS A 10 -6.806 -1.737 -3.073 1.00 0.44 C ATOM 146 C CYS A 10 -8.232 -1.921 -3.594 1.00 0.53 C ATOM 147 O CYS A 10 -8.451 -2.624 -4.581 1.00 0.66 O ATOM 148 CB CYS A 10 -5.944 -0.925 -4.041 1.00 0.38 C ATOM 149 SG CYS A 10 -6.099 0.890 -3.871 1.00 0.39 S ATOM 0 H CYS A 10 -6.708 -3.817 -3.304 1.00 0.51 H new ATOM 0 HA CYS A 10 -6.831 -1.165 -2.146 1.00 0.44 H new ATOM 0 HB2 CYS A 10 -4.900 -1.201 -3.895 1.00 0.38 H new ATOM 0 HB3 CYS A 10 -6.208 -1.204 -5.061 1.00 0.38 H new ATOM 154 N ILE A 11 -9.166 -1.277 -2.910 1.00 0.71 N ATOM 155 CA ILE A 11 -10.565 -1.360 -3.293 1.00 0.89 C ATOM 156 C ILE A 11 -11.025 -0.003 -3.829 1.00 1.04 C ATOM 157 O ILE A 11 -12.020 0.080 -4.547 1.00 1.31 O ATOM 158 CB ILE A 11 -11.410 -1.878 -2.126 1.00 1.02 C ATOM 159 CG1 ILE A 11 -11.780 -0.742 -1.171 1.00 1.08 C ATOM 160 CG2 ILE A 11 -10.701 -3.026 -1.404 1.00 1.06 C ATOM 161 CD1 ILE A 11 -10.576 -0.320 -0.327 1.00 2.19 C ATOM 0 H ILE A 11 -8.981 -0.695 -2.093 1.00 0.71 H new ATOM 0 HA ILE A 11 -10.697 -2.082 -4.098 1.00 0.89 H new ATOM 0 HB ILE A 11 -12.341 -2.277 -2.528 1.00 1.02 H new ATOM 0 HG12 ILE A 11 -12.146 0.112 -1.741 1.00 1.08 H new ATOM 0 HG13 ILE A 11 -12.592 -1.061 -0.518 1.00 1.08 H new ATOM 0 HG21 ILE A 11 -11.322 -3.376 -0.579 1.00 1.06 H new ATOM 0 HG22 ILE A 11 -10.530 -3.845 -2.103 1.00 1.06 H new ATOM 0 HG23 ILE A 11 -9.745 -2.676 -1.015 1.00 1.06 H new ATOM 0 HD11 ILE A 11 -10.867 0.489 0.343 1.00 2.19 H new ATOM 0 HD12 ILE A 11 -10.227 -1.170 0.260 1.00 2.19 H new ATOM 0 HD13 ILE A 11 -9.774 0.022 -0.982 1.00 2.19 H new ATOM 173 N GLY A 12 -10.279 1.028 -3.458 1.00 0.98 N ATOM 174 CA GLY A 12 -10.597 2.377 -3.893 1.00 1.19 C ATOM 175 C GLY A 12 -10.256 3.398 -2.805 1.00 1.04 C ATOM 176 O GLY A 12 -9.832 4.513 -3.106 1.00 1.56 O ATOM 0 H GLY A 12 -9.455 0.956 -2.861 1.00 0.98 H new ATOM 0 HA2 GLY A 12 -10.043 2.610 -4.802 1.00 1.19 H new ATOM 0 HA3 GLY A 12 -11.657 2.443 -4.140 1.00 1.19 H new ATOM 180 N CYS A 13 -10.457 2.981 -1.563 1.00 1.42 N ATOM 181 CA CYS A 13 -10.177 3.845 -0.429 1.00 1.26 C ATOM 182 C CYS A 13 -8.864 4.583 -0.701 1.00 1.11 C ATOM 183 O CYS A 13 -8.035 4.117 -1.481 1.00 1.40 O ATOM 184 CB CYS A 13 -10.128 3.060 0.882 1.00 1.20 C ATOM 185 SG CYS A 13 -8.554 3.199 1.803 1.00 0.89 S ATOM 0 H CYS A 13 -10.810 2.056 -1.318 1.00 1.42 H new ATOM 0 HA CYS A 13 -10.983 4.569 -0.313 1.00 1.26 H new ATOM 0 HB2 CYS A 13 -10.940 3.402 1.524 1.00 1.20 H new ATOM 0 HB3 CYS A 13 -10.314 2.008 0.666 1.00 1.20 H new ATOM 190 N THR A 14 -8.716 5.724 -0.042 1.00 1.00 N ATOM 191 CA THR A 14 -7.519 6.530 -0.202 1.00 1.08 C ATOM 192 C THR A 14 -6.692 6.519 1.085 1.00 0.93 C ATOM 193 O THR A 14 -6.231 7.564 1.541 1.00 1.52 O ATOM 194 CB THR A 14 -7.948 7.933 -0.636 1.00 1.49 C ATOM 195 OG1 THR A 14 -6.722 8.643 -0.778 1.00 2.31 O ATOM 196 CG2 THR A 14 -8.689 8.687 0.471 1.00 2.52 C ATOM 0 H THR A 14 -9.406 6.108 0.604 1.00 1.00 H new ATOM 0 HA THR A 14 -6.867 6.120 -0.974 1.00 1.08 H new ATOM 0 HB THR A 14 -8.586 7.861 -1.517 1.00 1.49 H new ATOM 0 HG1 THR A 14 -6.243 8.642 0.077 1.00 2.31 H new ATOM 0 HG21 THR A 14 -8.971 9.677 0.111 1.00 2.52 H new ATOM 0 HG22 THR A 14 -9.585 8.134 0.751 1.00 2.52 H new ATOM 0 HG23 THR A 14 -8.039 8.789 1.340 1.00 2.52 H new ATOM 204 N GLN A 15 -6.528 5.325 1.635 1.00 0.67 N ATOM 205 CA GLN A 15 -5.766 5.164 2.862 1.00 0.69 C ATOM 206 C GLN A 15 -4.527 4.304 2.606 1.00 0.97 C ATOM 207 O GLN A 15 -4.537 3.437 1.733 1.00 2.31 O ATOM 208 CB GLN A 15 -6.631 4.563 3.971 1.00 0.64 C ATOM 209 CG GLN A 15 -6.363 3.065 4.125 1.00 0.69 C ATOM 210 CD GLN A 15 -7.350 2.429 5.105 1.00 0.89 C ATOM 211 OE1 GLN A 15 -8.170 3.093 5.718 1.00 1.23 O ATOM 212 NE2 GLN A 15 -7.227 1.109 5.217 1.00 0.81 N ATOM 0 H GLN A 15 -6.910 4.460 1.254 1.00 0.67 H new ATOM 0 HA GLN A 15 -5.439 6.149 3.196 1.00 0.69 H new ATOM 0 HB2 GLN A 15 -6.426 5.071 4.913 1.00 0.64 H new ATOM 0 HB3 GLN A 15 -7.685 4.726 3.744 1.00 0.64 H new ATOM 0 HG2 GLN A 15 -6.443 2.576 3.154 1.00 0.69 H new ATOM 0 HG3 GLN A 15 -5.343 2.909 4.477 1.00 0.69 H new ATOM 0 HE21 GLN A 15 -6.519 0.615 4.674 1.00 0.81 H new ATOM 0 HE22 GLN A 15 -7.841 0.591 5.846 1.00 0.81 H new ATOM 221 N CYS A 16 -3.487 4.573 3.383 1.00 0.74 N ATOM 222 CA CYS A 16 -2.243 3.834 3.251 1.00 0.59 C ATOM 223 C CYS A 16 -1.359 4.558 2.234 1.00 0.58 C ATOM 224 O CYS A 16 -0.141 4.616 2.395 1.00 0.76 O ATOM 225 CB CYS A 16 -2.489 2.376 2.858 1.00 0.49 C ATOM 226 SG CYS A 16 -2.283 2.018 1.075 1.00 0.53 S ATOM 0 H CYS A 16 -3.481 5.293 4.106 1.00 0.74 H new ATOM 0 HA CYS A 16 -1.734 3.800 4.214 1.00 0.59 H new ATOM 0 HB2 CYS A 16 -1.806 1.742 3.423 1.00 0.49 H new ATOM 0 HB3 CYS A 16 -3.501 2.100 3.155 1.00 0.49 H new ATOM 231 N VAL A 17 -2.007 5.092 1.209 1.00 0.69 N ATOM 232 CA VAL A 17 -1.295 5.811 0.166 1.00 0.77 C ATOM 233 C VAL A 17 -1.112 7.270 0.590 1.00 0.84 C ATOM 234 O VAL A 17 -0.431 8.037 -0.088 1.00 1.07 O ATOM 235 CB VAL A 17 -2.034 5.665 -1.167 1.00 0.76 C ATOM 236 CG1 VAL A 17 -1.128 6.049 -2.339 1.00 1.01 C ATOM 237 CG2 VAL A 17 -2.580 4.246 -1.337 1.00 1.02 C ATOM 0 H VAL A 17 -3.017 5.041 1.079 1.00 0.69 H new ATOM 0 HA VAL A 17 -0.301 5.388 0.021 1.00 0.77 H new ATOM 0 HB VAL A 17 -2.881 6.351 -1.159 1.00 0.76 H new ATOM 0 HG11 VAL A 17 -1.676 5.937 -3.274 1.00 1.01 H new ATOM 0 HG12 VAL A 17 -0.809 7.085 -2.228 1.00 1.01 H new ATOM 0 HG13 VAL A 17 -0.253 5.399 -2.351 1.00 1.01 H new ATOM 0 HG21 VAL A 17 -3.101 4.168 -2.292 1.00 1.02 H new ATOM 0 HG22 VAL A 17 -1.755 3.534 -1.314 1.00 1.02 H new ATOM 0 HG23 VAL A 17 -3.274 4.024 -0.526 1.00 1.02 H new ATOM 247 N ARG A 18 -1.733 7.609 1.711 1.00 0.76 N ATOM 248 CA ARG A 18 -1.647 8.961 2.234 1.00 0.83 C ATOM 249 C ARG A 18 -0.835 8.979 3.530 1.00 0.77 C ATOM 250 O ARG A 18 0.164 9.690 3.631 1.00 0.89 O ATOM 251 CB ARG A 18 -3.039 9.536 2.505 1.00 0.93 C ATOM 252 CG ARG A 18 -3.399 10.611 1.477 1.00 1.13 C ATOM 253 CD ARG A 18 -3.814 9.979 0.146 1.00 1.17 C ATOM 254 NE ARG A 18 -2.901 10.423 -0.931 1.00 1.51 N ATOM 255 CZ ARG A 18 -2.728 9.766 -2.086 1.00 2.62 C ATOM 256 NH1 ARG A 18 -3.402 8.632 -2.321 1.00 3.75 N ATOM 257 NH2 ARG A 18 -1.879 10.243 -3.006 1.00 2.96 N ATOM 0 H ARG A 18 -2.298 6.970 2.271 1.00 0.76 H new ATOM 0 HA ARG A 18 -1.152 9.576 1.483 1.00 0.83 H new ATOM 0 HB2 ARG A 18 -3.779 8.736 2.474 1.00 0.93 H new ATOM 0 HB3 ARG A 18 -3.071 9.962 3.508 1.00 0.93 H new ATOM 0 HG2 ARG A 18 -4.212 11.228 1.860 1.00 1.13 H new ATOM 0 HG3 ARG A 18 -2.545 11.270 1.320 1.00 1.13 H new ATOM 0 HD2 ARG A 18 -3.792 8.892 0.227 1.00 1.17 H new ATOM 0 HD3 ARG A 18 -4.839 10.260 -0.096 1.00 1.17 H new ATOM 0 HE ARG A 18 -2.371 11.282 -0.785 1.00 1.51 H new ATOM 0 HH11 ARG A 18 -4.048 8.268 -1.620 1.00 3.75 H new ATOM 0 HH12 ARG A 18 -3.269 8.133 -3.201 1.00 3.75 H new ATOM 0 HH21 ARG A 18 -1.365 11.106 -2.827 1.00 2.96 H new ATOM 0 HH22 ARG A 18 -1.747 9.744 -3.885 1.00 2.96 H new ATOM 271 N ALA A 19 -1.293 8.188 4.489 1.00 0.68 N ATOM 272 CA ALA A 19 -0.621 8.104 5.775 1.00 0.72 C ATOM 273 C ALA A 19 0.752 7.456 5.585 1.00 0.83 C ATOM 274 O ALA A 19 0.910 6.253 5.790 1.00 1.91 O ATOM 275 CB ALA A 19 -1.499 7.329 6.760 1.00 0.78 C ATOM 0 H ALA A 19 -2.121 7.599 4.401 1.00 0.68 H new ATOM 0 HA ALA A 19 -0.463 9.099 6.192 1.00 0.72 H new ATOM 0 HB1 ALA A 19 -0.995 7.266 7.725 1.00 0.78 H new ATOM 0 HB2 ALA A 19 -2.452 7.844 6.881 1.00 0.78 H new ATOM 0 HB3 ALA A 19 -1.676 6.324 6.377 1.00 0.78 H new ATOM 281 N CYS A 20 1.712 8.284 5.197 1.00 0.80 N ATOM 282 CA CYS A 20 3.067 7.807 4.978 1.00 0.66 C ATOM 283 C CYS A 20 3.933 8.996 4.556 1.00 0.88 C ATOM 284 O CYS A 20 4.020 9.317 3.372 1.00 1.21 O ATOM 285 CB CYS A 20 3.111 6.677 3.947 1.00 0.59 C ATOM 286 SG CYS A 20 4.752 5.899 3.729 1.00 0.70 S ATOM 0 H CYS A 20 1.578 9.281 5.029 1.00 0.80 H new ATOM 0 HA CYS A 20 3.458 7.382 5.903 1.00 0.66 H new ATOM 0 HB2 CYS A 20 2.396 5.908 4.241 1.00 0.59 H new ATOM 0 HB3 CYS A 20 2.780 7.069 2.985 1.00 0.59 H new ATOM 291 N PRO A 21 4.567 9.635 5.576 1.00 0.86 N ATOM 292 CA PRO A 21 5.422 10.782 5.322 1.00 1.09 C ATOM 293 C PRO A 21 6.759 10.347 4.718 1.00 1.09 C ATOM 294 O PRO A 21 7.496 11.170 4.176 1.00 1.55 O ATOM 295 CB PRO A 21 5.576 11.464 6.673 1.00 1.20 C ATOM 296 CG PRO A 21 5.188 10.423 7.711 1.00 1.12 C ATOM 297 CD PRO A 21 4.488 9.284 6.991 1.00 0.88 C ATOM 0 HA PRO A 21 4.998 11.468 4.589 1.00 1.09 H new ATOM 0 HB2 PRO A 21 6.600 11.804 6.825 1.00 1.20 H new ATOM 0 HB3 PRO A 21 4.935 12.343 6.742 1.00 1.20 H new ATOM 0 HG2 PRO A 21 6.072 10.058 8.234 1.00 1.12 H new ATOM 0 HG3 PRO A 21 4.531 10.860 8.463 1.00 1.12 H new ATOM 0 HD2 PRO A 21 4.976 8.330 7.190 1.00 0.88 H new ATOM 0 HD3 PRO A 21 3.453 9.186 7.317 1.00 0.88 H new ATOM 305 N LEU A 22 7.030 9.055 4.830 1.00 0.99 N ATOM 306 CA LEU A 22 8.265 8.501 4.301 1.00 1.23 C ATOM 307 C LEU A 22 8.090 8.211 2.809 1.00 1.44 C ATOM 308 O LEU A 22 8.991 7.671 2.169 1.00 2.66 O ATOM 309 CB LEU A 22 8.698 7.282 5.118 1.00 1.31 C ATOM 310 CG LEU A 22 9.194 7.568 6.536 1.00 1.30 C ATOM 311 CD1 LEU A 22 8.727 6.484 7.510 1.00 1.89 C ATOM 312 CD2 LEU A 22 10.714 7.743 6.561 1.00 1.37 C ATOM 0 H LEU A 22 6.416 8.376 5.279 1.00 0.99 H new ATOM 0 HA LEU A 22 9.077 9.222 4.393 1.00 1.23 H new ATOM 0 HB2 LEU A 22 7.855 6.594 5.181 1.00 1.31 H new ATOM 0 HB3 LEU A 22 9.490 6.767 4.574 1.00 1.31 H new ATOM 0 HG LEU A 22 8.755 8.509 6.867 1.00 1.30 H new ATOM 0 HD11 LEU A 22 9.094 6.712 8.511 1.00 1.89 H new ATOM 0 HD12 LEU A 22 7.638 6.450 7.521 1.00 1.89 H new ATOM 0 HD13 LEU A 22 9.117 5.517 7.192 1.00 1.89 H new ATOM 0 HD21 LEU A 22 11.040 7.945 7.581 1.00 1.37 H new ATOM 0 HD22 LEU A 22 11.191 6.831 6.202 1.00 1.37 H new ATOM 0 HD23 LEU A 22 10.995 8.577 5.918 1.00 1.37 H new ATOM 324 N ASP A 23 6.924 8.581 2.300 1.00 0.99 N ATOM 325 CA ASP A 23 6.619 8.367 0.895 1.00 1.10 C ATOM 326 C ASP A 23 7.114 6.981 0.475 1.00 1.04 C ATOM 327 O ASP A 23 8.043 6.864 -0.321 1.00 1.40 O ATOM 328 CB ASP A 23 7.321 9.404 0.015 1.00 1.51 C ATOM 329 CG ASP A 23 8.850 9.341 0.035 1.00 3.17 C ATOM 330 OD1 ASP A 23 9.426 9.849 1.021 1.00 4.37 O ATOM 331 OD2 ASP A 23 9.406 8.788 -0.938 1.00 4.24 O ATOM 0 H ASP A 23 6.179 9.028 2.835 1.00 0.99 H new ATOM 0 HA ASP A 23 5.540 8.455 0.768 1.00 1.10 H new ATOM 0 HB2 ASP A 23 6.981 9.276 -1.013 1.00 1.51 H new ATOM 0 HB3 ASP A 23 7.009 10.399 0.333 1.00 1.51 H new ATOM 336 N VAL A 24 6.468 5.965 1.031 1.00 0.79 N ATOM 337 CA VAL A 24 6.830 4.592 0.726 1.00 0.96 C ATOM 338 C VAL A 24 5.803 4.002 -0.242 1.00 1.02 C ATOM 339 O VAL A 24 6.156 3.546 -1.328 1.00 1.79 O ATOM 340 CB VAL A 24 6.965 3.786 2.018 1.00 0.98 C ATOM 341 CG1 VAL A 24 7.418 2.353 1.727 1.00 1.70 C ATOM 342 CG2 VAL A 24 7.920 4.474 2.996 1.00 1.68 C ATOM 0 H VAL A 24 5.697 6.066 1.691 1.00 0.79 H new ATOM 0 HA VAL A 24 7.801 4.554 0.233 1.00 0.96 H new ATOM 0 HB VAL A 24 5.982 3.738 2.486 1.00 0.98 H new ATOM 0 HG11 VAL A 24 7.506 1.802 2.663 1.00 1.70 H new ATOM 0 HG12 VAL A 24 6.686 1.863 1.085 1.00 1.70 H new ATOM 0 HG13 VAL A 24 8.385 2.372 1.225 1.00 1.70 H new ATOM 0 HG21 VAL A 24 7.998 3.880 3.907 1.00 1.68 H new ATOM 0 HG22 VAL A 24 8.905 4.567 2.538 1.00 1.68 H new ATOM 0 HG23 VAL A 24 7.538 5.465 3.241 1.00 1.68 H new ATOM 352 N LEU A 25 4.549 4.029 0.188 1.00 0.70 N ATOM 353 CA LEU A 25 3.467 3.502 -0.626 1.00 0.68 C ATOM 354 C LEU A 25 3.334 4.344 -1.897 1.00 0.68 C ATOM 355 O LEU A 25 2.890 5.489 -1.843 1.00 0.86 O ATOM 356 CB LEU A 25 2.177 3.412 0.190 1.00 0.74 C ATOM 357 CG LEU A 25 2.267 2.635 1.504 1.00 0.62 C ATOM 358 CD1 LEU A 25 2.539 3.575 2.680 1.00 0.86 C ATOM 359 CD2 LEU A 25 1.013 1.786 1.727 1.00 0.77 C ATOM 0 H LEU A 25 4.259 4.408 1.090 1.00 0.70 H new ATOM 0 HA LEU A 25 3.689 2.482 -0.941 1.00 0.68 H new ATOM 0 HB2 LEU A 25 1.840 4.424 0.412 1.00 0.74 H new ATOM 0 HB3 LEU A 25 1.410 2.949 -0.431 1.00 0.74 H new ATOM 0 HG LEU A 25 3.112 1.950 1.438 1.00 0.62 H new ATOM 0 HD11 LEU A 25 2.598 2.997 3.602 1.00 0.86 H new ATOM 0 HD12 LEU A 25 3.482 4.097 2.518 1.00 0.86 H new ATOM 0 HD13 LEU A 25 1.731 4.302 2.759 1.00 0.86 H new ATOM 0 HD21 LEU A 25 1.103 1.244 2.668 1.00 0.77 H new ATOM 0 HD22 LEU A 25 0.137 2.434 1.764 1.00 0.77 H new ATOM 0 HD23 LEU A 25 0.905 1.075 0.908 1.00 0.77 H new ATOM 371 N GLU A 26 3.727 3.744 -3.011 1.00 0.61 N ATOM 372 CA GLU A 26 3.657 4.424 -4.293 1.00 0.66 C ATOM 373 C GLU A 26 2.738 3.662 -5.249 1.00 0.51 C ATOM 374 O GLU A 26 2.062 2.717 -4.845 1.00 0.42 O ATOM 375 CB GLU A 26 5.051 4.601 -4.896 1.00 0.87 C ATOM 376 CG GLU A 26 5.941 5.447 -3.983 1.00 0.95 C ATOM 377 CD GLU A 26 7.212 5.890 -4.711 1.00 2.18 C ATOM 378 OE1 GLU A 26 8.152 5.068 -4.763 1.00 3.62 O ATOM 379 OE2 GLU A 26 7.214 7.040 -5.201 1.00 2.46 O ATOM 0 H GLU A 26 4.095 2.794 -3.052 1.00 0.61 H new ATOM 0 HA GLU A 26 3.238 5.417 -4.133 1.00 0.66 H new ATOM 0 HB2 GLU A 26 5.509 3.625 -5.053 1.00 0.87 H new ATOM 0 HB3 GLU A 26 4.970 5.077 -5.873 1.00 0.87 H new ATOM 0 HG2 GLU A 26 5.389 6.323 -3.642 1.00 0.95 H new ATOM 0 HG3 GLU A 26 6.208 4.873 -3.096 1.00 0.95 H new ATOM 386 N MET A 27 2.743 4.100 -6.500 1.00 0.58 N ATOM 387 CA MET A 27 1.919 3.470 -7.517 1.00 0.48 C ATOM 388 C MET A 27 2.704 2.397 -8.273 1.00 0.47 C ATOM 389 O MET A 27 3.841 2.628 -8.681 1.00 0.55 O ATOM 390 CB MET A 27 1.426 4.531 -8.502 1.00 0.52 C ATOM 391 CG MET A 27 2.576 5.427 -8.966 1.00 1.15 C ATOM 392 SD MET A 27 2.262 6.019 -10.620 1.00 1.81 S ATOM 393 CE MET A 27 1.504 7.591 -10.249 1.00 2.89 C ATOM 0 H MET A 27 3.305 4.884 -6.832 1.00 0.58 H new ATOM 0 HA MET A 27 1.070 2.993 -7.026 1.00 0.48 H new ATOM 0 HB2 MET A 27 0.967 4.047 -9.364 1.00 0.52 H new ATOM 0 HB3 MET A 27 0.654 5.139 -8.030 1.00 0.52 H new ATOM 0 HG2 MET A 27 2.688 6.270 -8.285 1.00 1.15 H new ATOM 0 HG3 MET A 27 3.513 4.871 -8.942 1.00 1.15 H new ATOM 0 HE1 MET A 27 1.243 8.097 -11.178 1.00 2.89 H new ATOM 0 HE2 MET A 27 0.602 7.430 -9.658 1.00 2.89 H new ATOM 0 HE3 MET A 27 2.203 8.208 -9.684 1.00 2.89 H new ATOM 403 N VAL A 28 2.067 1.247 -8.435 1.00 0.42 N ATOM 404 CA VAL A 28 2.693 0.137 -9.133 1.00 0.48 C ATOM 405 C VAL A 28 1.772 -0.333 -10.261 1.00 0.45 C ATOM 406 O VAL A 28 0.609 0.062 -10.323 1.00 0.38 O ATOM 407 CB VAL A 28 3.042 -0.975 -8.143 1.00 0.53 C ATOM 408 CG1 VAL A 28 3.478 -0.394 -6.797 1.00 0.59 C ATOM 409 CG2 VAL A 28 1.868 -1.943 -7.969 1.00 0.51 C ATOM 0 H VAL A 28 1.124 1.060 -8.095 1.00 0.42 H new ATOM 0 HA VAL A 28 3.632 0.452 -9.589 1.00 0.48 H new ATOM 0 HB VAL A 28 3.881 -1.537 -8.553 1.00 0.53 H new ATOM 0 HG11 VAL A 28 3.720 -1.206 -6.112 1.00 0.59 H new ATOM 0 HG12 VAL A 28 4.357 0.235 -6.940 1.00 0.59 H new ATOM 0 HG13 VAL A 28 2.668 0.204 -6.379 1.00 0.59 H new ATOM 0 HG21 VAL A 28 2.142 -2.724 -7.260 1.00 0.51 H new ATOM 0 HG22 VAL A 28 1.001 -1.400 -7.593 1.00 0.51 H new ATOM 0 HG23 VAL A 28 1.624 -2.395 -8.930 1.00 0.51 H new ATOM 419 N PRO A 29 2.342 -1.192 -11.148 1.00 0.57 N ATOM 420 CA PRO A 29 1.585 -1.721 -12.271 1.00 0.61 C ATOM 421 C PRO A 29 0.599 -2.796 -11.809 1.00 0.57 C ATOM 422 O PRO A 29 1.008 -3.862 -11.349 1.00 0.63 O ATOM 423 CB PRO A 29 2.632 -2.250 -13.237 1.00 0.77 C ATOM 424 CG PRO A 29 3.903 -2.422 -12.421 1.00 0.81 C ATOM 425 CD PRO A 29 3.717 -1.682 -11.106 1.00 0.69 C ATOM 0 HA PRO A 29 0.964 -0.966 -12.753 1.00 0.61 H new ATOM 0 HB2 PRO A 29 2.317 -3.198 -13.674 1.00 0.77 H new ATOM 0 HB3 PRO A 29 2.789 -1.555 -14.062 1.00 0.77 H new ATOM 0 HG2 PRO A 29 4.100 -3.479 -12.240 1.00 0.81 H new ATOM 0 HG3 PRO A 29 4.761 -2.026 -12.964 1.00 0.81 H new ATOM 0 HD2 PRO A 29 3.876 -2.343 -10.254 1.00 0.69 H new ATOM 0 HD3 PRO A 29 4.427 -0.861 -11.010 1.00 0.69 H new ATOM 433 N TRP A 30 -0.680 -2.480 -11.947 1.00 0.52 N ATOM 434 CA TRP A 30 -1.727 -3.405 -11.550 1.00 0.50 C ATOM 435 C TRP A 30 -2.694 -3.558 -12.726 1.00 0.62 C ATOM 436 O TRP A 30 -2.568 -2.862 -13.732 1.00 1.20 O ATOM 437 CB TRP A 30 -2.416 -2.937 -10.267 1.00 0.41 C ATOM 438 CG TRP A 30 -3.540 -3.859 -9.791 1.00 0.41 C ATOM 439 CD1 TRP A 30 -4.838 -3.565 -9.635 1.00 0.43 C ATOM 440 CD2 TRP A 30 -3.413 -5.246 -9.414 1.00 0.41 C ATOM 441 NE1 TRP A 30 -5.554 -4.656 -9.187 1.00 0.45 N ATOM 442 CE2 TRP A 30 -4.660 -5.711 -9.048 1.00 0.44 C ATOM 443 CE3 TRP A 30 -2.282 -6.081 -9.383 1.00 0.42 C ATOM 444 CZ2 TRP A 30 -4.895 -7.025 -8.626 1.00 0.48 C ATOM 445 CZ3 TRP A 30 -2.533 -7.391 -8.958 1.00 0.46 C ATOM 446 CH2 TRP A 30 -3.783 -7.874 -8.587 1.00 0.49 C ATOM 0 H TRP A 30 -1.015 -1.595 -12.329 1.00 0.52 H new ATOM 0 HA TRP A 30 -1.308 -4.383 -11.314 1.00 0.50 H new ATOM 0 HB2 TRP A 30 -1.670 -2.853 -9.477 1.00 0.41 H new ATOM 0 HB3 TRP A 30 -2.823 -1.939 -10.429 1.00 0.41 H new ATOM 0 HD1 TRP A 30 -5.270 -2.595 -9.835 1.00 0.43 H new ATOM 0 HE1 TRP A 30 -6.555 -4.683 -8.993 1.00 0.45 H new ATOM 0 HE3 TRP A 30 -1.297 -5.739 -9.665 1.00 0.42 H new ATOM 0 HZ2 TRP A 30 -5.881 -7.365 -8.346 1.00 0.48 H new ATOM 0 HZ3 TRP A 30 -1.698 -8.074 -8.915 1.00 0.46 H new ATOM 0 HH2 TRP A 30 -3.895 -8.900 -8.270 1.00 0.49 H new ATOM 457 N ASP A 31 -3.638 -4.473 -12.560 1.00 0.66 N ATOM 458 CA ASP A 31 -4.626 -4.725 -13.595 1.00 0.71 C ATOM 459 C ASP A 31 -5.996 -4.932 -12.946 1.00 0.87 C ATOM 460 O ASP A 31 -6.602 -5.992 -13.090 1.00 1.78 O ATOM 461 CB ASP A 31 -4.283 -5.988 -14.387 1.00 0.67 C ATOM 462 CG ASP A 31 -4.720 -5.970 -15.854 1.00 0.80 C ATOM 463 OD1 ASP A 31 -4.872 -4.850 -16.386 1.00 1.52 O ATOM 464 OD2 ASP A 31 -4.892 -7.077 -16.407 1.00 1.90 O ATOM 0 H ASP A 31 -3.739 -5.049 -11.724 1.00 0.66 H new ATOM 0 HA ASP A 31 -4.636 -3.868 -14.268 1.00 0.71 H new ATOM 0 HB2 ASP A 31 -3.205 -6.143 -14.347 1.00 0.67 H new ATOM 0 HB3 ASP A 31 -4.746 -6.844 -13.896 1.00 0.67 H new ATOM 469 N GLY A 32 -6.446 -3.900 -12.246 1.00 0.62 N ATOM 470 CA GLY A 32 -7.733 -3.955 -11.576 1.00 0.60 C ATOM 471 C GLY A 32 -8.318 -2.552 -11.394 1.00 0.66 C ATOM 472 O GLY A 32 -9.534 -2.374 -11.433 1.00 0.72 O ATOM 0 H GLY A 32 -5.941 -3.021 -12.129 1.00 0.62 H new ATOM 0 HA2 GLY A 32 -8.423 -4.568 -12.156 1.00 0.60 H new ATOM 0 HA3 GLY A 32 -7.621 -4.435 -10.604 1.00 0.60 H new ATOM 476 N CYS A 33 -7.423 -1.595 -11.201 1.00 0.68 N ATOM 477 CA CYS A 33 -7.835 -0.214 -11.014 1.00 0.76 C ATOM 478 C CYS A 33 -8.167 0.379 -12.385 1.00 0.73 C ATOM 479 O CYS A 33 -7.864 -0.222 -13.415 1.00 0.71 O ATOM 480 CB CYS A 33 -6.765 0.602 -10.284 1.00 0.84 C ATOM 481 SG CYS A 33 -7.489 1.405 -8.808 1.00 1.20 S ATOM 0 H CYS A 33 -6.415 -1.748 -11.170 1.00 0.68 H new ATOM 0 HA CYS A 33 -8.721 -0.180 -10.380 1.00 0.76 H new ATOM 0 HB2 CYS A 33 -5.941 -0.047 -9.988 1.00 0.84 H new ATOM 0 HB3 CYS A 33 -6.352 1.357 -10.953 1.00 0.84 H new ATOM 0 HG CYS A 33 -6.572 2.093 -8.195 1.00 1.20 H new ATOM 487 N LYS A 34 -8.786 1.550 -12.354 1.00 0.78 N ATOM 488 CA LYS A 34 -9.163 2.230 -13.581 1.00 0.80 C ATOM 489 C LYS A 34 -7.899 2.627 -14.348 1.00 0.73 C ATOM 490 O LYS A 34 -7.940 2.822 -15.561 1.00 0.76 O ATOM 491 CB LYS A 34 -10.092 3.406 -13.279 1.00 0.91 C ATOM 492 CG LYS A 34 -11.490 3.163 -13.854 1.00 1.04 C ATOM 493 CD LYS A 34 -11.589 3.683 -15.289 1.00 2.07 C ATOM 494 CE LYS A 34 -11.521 2.532 -16.295 1.00 3.06 C ATOM 495 NZ LYS A 34 -11.511 3.053 -17.680 1.00 4.15 N ATOM 0 H LYS A 34 -9.036 2.045 -11.498 1.00 0.78 H new ATOM 0 HA LYS A 34 -9.733 1.562 -14.227 1.00 0.80 H new ATOM 0 HB2 LYS A 34 -10.159 3.554 -12.201 1.00 0.91 H new ATOM 0 HB3 LYS A 34 -9.675 4.321 -13.701 1.00 0.91 H new ATOM 0 HG2 LYS A 34 -11.716 2.097 -13.833 1.00 1.04 H new ATOM 0 HG3 LYS A 34 -12.235 3.659 -13.231 1.00 1.04 H new ATOM 0 HD2 LYS A 34 -12.524 4.229 -15.418 1.00 2.07 H new ATOM 0 HD3 LYS A 34 -10.779 4.387 -15.481 1.00 2.07 H new ATOM 0 HE2 LYS A 34 -10.624 1.938 -16.117 1.00 3.06 H new ATOM 0 HE3 LYS A 34 -12.375 1.869 -16.156 1.00 3.06 H new ATOM 0 HZ1 LYS A 34 -11.465 2.258 -18.349 1.00 4.15 H new ATOM 0 HZ2 LYS A 34 -12.379 3.600 -17.851 1.00 4.15 H new ATOM 0 HZ3 LYS A 34 -10.683 3.667 -17.814 1.00 4.15 H new ATOM 509 N ALA A 35 -6.805 2.734 -13.607 1.00 0.67 N ATOM 510 CA ALA A 35 -5.532 3.104 -14.202 1.00 0.64 C ATOM 511 C ALA A 35 -4.572 1.916 -14.121 1.00 0.61 C ATOM 512 O ALA A 35 -3.356 2.089 -14.200 1.00 0.64 O ATOM 513 CB ALA A 35 -4.982 4.347 -13.500 1.00 0.65 C ATOM 0 H ALA A 35 -6.774 2.571 -12.601 1.00 0.67 H new ATOM 0 HA ALA A 35 -5.659 3.354 -15.255 1.00 0.64 H new ATOM 0 HB1 ALA A 35 -4.027 4.624 -13.946 1.00 0.65 H new ATOM 0 HB2 ALA A 35 -5.688 5.170 -13.612 1.00 0.65 H new ATOM 0 HB3 ALA A 35 -4.839 4.133 -12.441 1.00 0.65 H new ATOM 519 N GLY A 36 -5.153 0.735 -13.964 1.00 0.59 N ATOM 520 CA GLY A 36 -4.364 -0.481 -13.871 1.00 0.58 C ATOM 521 C GLY A 36 -3.103 -0.255 -13.035 1.00 0.52 C ATOM 522 O GLY A 36 -2.001 -0.600 -13.460 1.00 0.54 O ATOM 0 H GLY A 36 -6.161 0.595 -13.899 1.00 0.59 H new ATOM 0 HA2 GLY A 36 -4.963 -1.274 -13.424 1.00 0.58 H new ATOM 0 HA3 GLY A 36 -4.087 -0.816 -14.871 1.00 0.58 H new ATOM 526 N GLN A 37 -3.306 0.325 -11.860 1.00 0.48 N ATOM 527 CA GLN A 37 -2.199 0.602 -10.961 1.00 0.43 C ATOM 528 C GLN A 37 -2.685 0.619 -9.511 1.00 0.40 C ATOM 529 O GLN A 37 -3.564 1.403 -9.155 1.00 0.44 O ATOM 530 CB GLN A 37 -1.514 1.921 -11.325 1.00 0.47 C ATOM 531 CG GLN A 37 -2.492 3.094 -11.221 1.00 0.46 C ATOM 532 CD GLN A 37 -2.101 4.033 -10.077 1.00 0.48 C ATOM 533 OE1 GLN A 37 -1.135 4.774 -10.151 1.00 0.57 O ATOM 534 NE2 GLN A 37 -2.904 3.960 -9.020 1.00 0.51 N ATOM 0 H GLN A 37 -4.221 0.610 -11.511 1.00 0.48 H new ATOM 0 HA GLN A 37 -1.462 -0.194 -11.068 1.00 0.43 H new ATOM 0 HB2 GLN A 37 -0.666 2.090 -10.661 1.00 0.47 H new ATOM 0 HB3 GLN A 37 -1.118 1.862 -12.339 1.00 0.47 H new ATOM 0 HG2 GLN A 37 -2.505 3.646 -12.161 1.00 0.46 H new ATOM 0 HG3 GLN A 37 -3.502 2.717 -11.058 1.00 0.46 H new ATOM 0 HE21 GLN A 37 -3.696 3.317 -9.025 1.00 0.51 H new ATOM 0 HE22 GLN A 37 -2.728 4.547 -8.205 1.00 0.51 H new ATOM 543 N ILE A 38 -2.094 -0.257 -8.711 1.00 0.37 N ATOM 544 CA ILE A 38 -2.455 -0.353 -7.308 1.00 0.40 C ATOM 545 C ILE A 38 -1.373 0.318 -6.459 1.00 0.32 C ATOM 546 O ILE A 38 -0.192 0.266 -6.799 1.00 0.36 O ATOM 547 CB ILE A 38 -2.724 -1.809 -6.922 1.00 0.52 C ATOM 548 CG1 ILE A 38 -3.966 -1.921 -6.036 1.00 0.80 C ATOM 549 CG2 ILE A 38 -1.493 -2.439 -6.266 1.00 0.70 C ATOM 550 CD1 ILE A 38 -5.014 -2.835 -6.675 1.00 0.72 C ATOM 0 H ILE A 38 -1.367 -0.907 -9.009 1.00 0.37 H new ATOM 0 HA ILE A 38 -3.386 0.181 -7.118 1.00 0.40 H new ATOM 0 HB ILE A 38 -2.927 -2.372 -7.833 1.00 0.52 H new ATOM 0 HG12 ILE A 38 -3.685 -2.312 -5.058 1.00 0.80 H new ATOM 0 HG13 ILE A 38 -4.392 -0.931 -5.874 1.00 0.80 H new ATOM 0 HG21 ILE A 38 -1.711 -3.474 -6.001 1.00 0.70 H new ATOM 0 HG22 ILE A 38 -0.655 -2.411 -6.963 1.00 0.70 H new ATOM 0 HG23 ILE A 38 -1.235 -1.881 -5.366 1.00 0.70 H new ATOM 0 HD11 ILE A 38 -5.887 -2.898 -6.025 1.00 0.72 H new ATOM 0 HD12 ILE A 38 -5.310 -2.429 -7.642 1.00 0.72 H new ATOM 0 HD13 ILE A 38 -4.593 -3.831 -6.813 1.00 0.72 H new ATOM 562 N ALA A 39 -1.815 0.933 -5.373 1.00 0.33 N ATOM 563 CA ALA A 39 -0.898 1.614 -4.474 1.00 0.37 C ATOM 564 C ALA A 39 -0.215 0.583 -3.573 1.00 0.39 C ATOM 565 O ALA A 39 -0.837 0.038 -2.662 1.00 0.42 O ATOM 566 CB ALA A 39 -1.660 2.672 -3.673 1.00 0.47 C ATOM 0 H ALA A 39 -2.795 0.974 -5.095 1.00 0.33 H new ATOM 0 HA ALA A 39 -0.119 2.128 -5.037 1.00 0.37 H new ATOM 0 HB1 ALA A 39 -0.973 3.183 -2.999 1.00 0.47 H new ATOM 0 HB2 ALA A 39 -2.103 3.396 -4.356 1.00 0.47 H new ATOM 0 HB3 ALA A 39 -2.448 2.192 -3.093 1.00 0.47 H new ATOM 572 N SER A 40 1.057 0.346 -3.858 1.00 0.44 N ATOM 573 CA SER A 40 1.833 -0.609 -3.085 1.00 0.53 C ATOM 574 C SER A 40 3.156 0.023 -2.647 1.00 0.48 C ATOM 575 O SER A 40 3.330 1.236 -2.747 1.00 0.75 O ATOM 576 CB SER A 40 2.094 -1.885 -3.890 1.00 0.68 C ATOM 577 OG SER A 40 1.018 -2.189 -4.773 1.00 1.73 O ATOM 0 H SER A 40 1.570 0.799 -4.614 1.00 0.44 H new ATOM 0 HA SER A 40 1.258 -0.881 -2.200 1.00 0.53 H new ATOM 0 HB2 SER A 40 3.013 -1.769 -4.465 1.00 0.68 H new ATOM 0 HB3 SER A 40 2.249 -2.720 -3.206 1.00 0.68 H new ATOM 0 HG SER A 40 0.462 -2.894 -4.381 1.00 1.73 H new ATOM 583 N SER A 41 4.052 -0.829 -2.172 1.00 0.57 N ATOM 584 CA SER A 41 5.354 -0.369 -1.717 1.00 0.61 C ATOM 585 C SER A 41 6.459 -1.029 -2.543 1.00 0.77 C ATOM 586 O SER A 41 7.006 -2.056 -2.146 1.00 1.31 O ATOM 587 CB SER A 41 5.553 -0.665 -0.229 1.00 0.97 C ATOM 588 OG SER A 41 6.837 -0.249 0.230 1.00 2.02 O ATOM 0 H SER A 41 3.903 -1.835 -2.092 1.00 0.57 H new ATOM 0 HA SER A 41 5.403 0.711 -1.854 1.00 0.61 H new ATOM 0 HB2 SER A 41 4.780 -0.158 0.348 1.00 0.97 H new ATOM 0 HB3 SER A 41 5.433 -1.734 -0.053 1.00 0.97 H new ATOM 0 HG SER A 41 7.500 -0.938 0.016 1.00 2.02 H new ATOM 594 N PRO A 42 6.763 -0.395 -3.708 1.00 0.74 N ATOM 595 CA PRO A 42 7.793 -0.910 -4.593 1.00 1.00 C ATOM 596 C PRO A 42 9.189 -0.625 -4.034 1.00 0.89 C ATOM 597 O PRO A 42 9.932 -1.551 -3.710 1.00 1.46 O ATOM 598 CB PRO A 42 7.539 -0.231 -5.928 1.00 1.38 C ATOM 599 CG PRO A 42 6.674 0.980 -5.623 1.00 1.53 C ATOM 600 CD PRO A 42 6.136 0.824 -4.210 1.00 1.12 C ATOM 0 HA PRO A 42 7.754 -1.994 -4.698 1.00 1.00 H new ATOM 0 HB2 PRO A 42 8.476 0.067 -6.399 1.00 1.38 H new ATOM 0 HB3 PRO A 42 7.035 -0.906 -6.620 1.00 1.38 H new ATOM 0 HG2 PRO A 42 7.257 1.897 -5.711 1.00 1.53 H new ATOM 0 HG3 PRO A 42 5.854 1.053 -6.338 1.00 1.53 H new ATOM 0 HD2 PRO A 42 6.392 1.684 -3.592 1.00 1.12 H new ATOM 0 HD3 PRO A 42 5.049 0.741 -4.207 1.00 1.12 H new ATOM 608 N ARG A 43 9.502 0.658 -3.937 1.00 0.85 N ATOM 609 CA ARG A 43 10.795 1.076 -3.423 1.00 1.40 C ATOM 610 C ARG A 43 10.753 1.175 -1.897 1.00 1.32 C ATOM 611 O ARG A 43 10.580 2.261 -1.346 1.00 2.45 O ATOM 612 CB ARG A 43 11.208 2.430 -4.003 1.00 2.06 C ATOM 613 CG ARG A 43 11.521 2.314 -5.496 1.00 2.09 C ATOM 614 CD ARG A 43 11.734 3.694 -6.121 1.00 3.82 C ATOM 615 NE ARG A 43 12.297 3.553 -7.483 1.00 4.69 N ATOM 616 CZ ARG A 43 13.604 3.424 -7.744 1.00 5.32 C ATOM 617 NH1 ARG A 43 14.491 3.419 -6.741 1.00 5.38 N ATOM 618 NH2 ARG A 43 14.025 3.301 -9.011 1.00 6.54 N ATOM 0 H ARG A 43 8.882 1.422 -4.206 1.00 0.85 H new ATOM 0 HA ARG A 43 11.528 0.327 -3.722 1.00 1.40 H new ATOM 0 HB2 ARG A 43 10.408 3.154 -3.851 1.00 2.06 H new ATOM 0 HB3 ARG A 43 12.083 2.805 -3.472 1.00 2.06 H new ATOM 0 HG2 ARG A 43 12.414 1.705 -5.638 1.00 2.09 H new ATOM 0 HG3 ARG A 43 10.703 1.803 -6.004 1.00 2.09 H new ATOM 0 HD2 ARG A 43 10.787 4.233 -6.164 1.00 3.82 H new ATOM 0 HD3 ARG A 43 12.408 4.283 -5.499 1.00 3.82 H new ATOM 0 HE ARG A 43 11.649 3.554 -8.271 1.00 4.69 H new ATOM 0 HH11 ARG A 43 14.171 3.513 -5.777 1.00 5.38 H new ATOM 0 HH12 ARG A 43 15.486 3.321 -6.941 1.00 5.38 H new ATOM 0 HH21 ARG A 43 13.350 3.306 -9.776 1.00 6.54 H new ATOM 0 HH22 ARG A 43 15.020 3.203 -9.210 1.00 6.54 H new ATOM 632 N THR A 44 10.914 0.026 -1.256 1.00 0.68 N ATOM 633 CA THR A 44 10.896 -0.030 0.195 1.00 0.74 C ATOM 634 C THR A 44 12.230 0.457 0.765 1.00 0.78 C ATOM 635 O THR A 44 12.469 0.358 1.967 1.00 0.84 O ATOM 636 CB THR A 44 10.545 -1.461 0.609 1.00 1.02 C ATOM 637 OG1 THR A 44 9.290 -1.706 -0.021 1.00 1.19 O ATOM 638 CG2 THR A 44 10.241 -1.581 2.103 1.00 1.28 C ATOM 0 H THR A 44 11.057 -0.873 -1.716 1.00 0.68 H new ATOM 0 HA THR A 44 10.139 0.638 0.607 1.00 0.74 H new ATOM 0 HB THR A 44 11.370 -2.126 0.352 1.00 1.02 H new ATOM 0 HG1 THR A 44 8.988 -2.613 0.193 1.00 1.19 H new ATOM 0 HG21 THR A 44 9.998 -2.616 2.343 1.00 1.28 H new ATOM 0 HG22 THR A 44 11.113 -1.270 2.678 1.00 1.28 H new ATOM 0 HG23 THR A 44 9.394 -0.942 2.354 1.00 1.28 H new ATOM 646 N GLU A 45 13.064 0.972 -0.126 1.00 0.90 N ATOM 647 CA GLU A 45 14.368 1.475 0.273 1.00 1.10 C ATOM 648 C GLU A 45 14.245 2.322 1.541 1.00 1.14 C ATOM 649 O GLU A 45 15.199 2.441 2.308 1.00 1.27 O ATOM 650 CB GLU A 45 15.018 2.273 -0.860 1.00 1.31 C ATOM 651 CG GLU A 45 14.335 3.631 -1.035 1.00 1.49 C ATOM 652 CD GLU A 45 15.148 4.538 -1.962 1.00 1.80 C ATOM 653 OE1 GLU A 45 16.325 4.787 -1.622 1.00 2.79 O ATOM 654 OE2 GLU A 45 14.574 4.961 -2.988 1.00 2.14 O ATOM 0 H GLU A 45 12.863 1.052 -1.123 1.00 0.90 H new ATOM 0 HA GLU A 45 15.014 0.624 0.490 1.00 1.10 H new ATOM 0 HB2 GLU A 45 16.077 2.419 -0.646 1.00 1.31 H new ATOM 0 HB3 GLU A 45 14.956 1.708 -1.790 1.00 1.31 H new ATOM 0 HG2 GLU A 45 13.335 3.489 -1.445 1.00 1.49 H new ATOM 0 HG3 GLU A 45 14.216 4.110 -0.063 1.00 1.49 H new ATOM 661 N ASP A 46 13.062 2.891 1.722 1.00 1.12 N ATOM 662 CA ASP A 46 12.802 3.724 2.883 1.00 1.28 C ATOM 663 C ASP A 46 12.005 2.922 3.913 1.00 1.39 C ATOM 664 O ASP A 46 11.962 1.693 3.851 1.00 2.55 O ATOM 665 CB ASP A 46 11.979 4.957 2.504 1.00 1.71 C ATOM 666 CG ASP A 46 12.636 6.299 2.833 1.00 2.32 C ATOM 667 OD1 ASP A 46 13.415 6.774 1.978 1.00 2.38 O ATOM 668 OD2 ASP A 46 12.344 6.819 3.931 1.00 3.53 O ATOM 0 H ASP A 46 12.273 2.791 1.083 1.00 1.12 H new ATOM 0 HA ASP A 46 13.762 4.042 3.290 1.00 1.28 H new ATOM 0 HB2 ASP A 46 11.773 4.923 1.434 1.00 1.71 H new ATOM 0 HB3 ASP A 46 11.018 4.905 3.015 1.00 1.71 H new ATOM 673 N CYS A 47 11.393 3.647 4.837 1.00 1.14 N ATOM 674 CA CYS A 47 10.599 3.019 5.879 1.00 1.07 C ATOM 675 C CYS A 47 11.553 2.354 6.873 1.00 1.17 C ATOM 676 O CYS A 47 12.551 1.755 6.477 1.00 1.32 O ATOM 677 CB CYS A 47 9.593 2.021 5.300 1.00 1.13 C ATOM 678 SG CYS A 47 8.431 1.308 6.520 1.00 1.24 S ATOM 0 H CYS A 47 11.431 4.665 4.886 1.00 1.14 H new ATOM 0 HA CYS A 47 10.006 3.775 6.394 1.00 1.07 H new ATOM 0 HB2 CYS A 47 9.018 2.518 4.519 1.00 1.13 H new ATOM 0 HB3 CYS A 47 10.142 1.208 4.824 1.00 1.13 H new ATOM 683 N VAL A 48 11.210 2.481 8.147 1.00 1.50 N ATOM 684 CA VAL A 48 12.024 1.900 9.202 1.00 1.77 C ATOM 685 C VAL A 48 11.112 1.400 10.326 1.00 1.71 C ATOM 686 O VAL A 48 11.270 0.277 10.804 1.00 2.70 O ATOM 687 CB VAL A 48 13.062 2.916 9.683 1.00 2.13 C ATOM 688 CG1 VAL A 48 12.393 4.223 10.111 1.00 2.66 C ATOM 689 CG2 VAL A 48 13.912 2.338 10.816 1.00 3.06 C ATOM 0 H VAL A 48 10.380 2.977 8.472 1.00 1.50 H new ATOM 0 HA VAL A 48 12.580 1.041 8.826 1.00 1.77 H new ATOM 0 HB VAL A 48 13.725 3.138 8.847 1.00 2.13 H new ATOM 0 HG11 VAL A 48 13.153 4.927 10.448 1.00 2.66 H new ATOM 0 HG12 VAL A 48 11.853 4.649 9.266 1.00 2.66 H new ATOM 0 HG13 VAL A 48 11.695 4.025 10.925 1.00 2.66 H new ATOM 0 HG21 VAL A 48 14.641 3.081 11.139 1.00 3.06 H new ATOM 0 HG22 VAL A 48 13.268 2.073 11.655 1.00 3.06 H new ATOM 0 HG23 VAL A 48 14.433 1.448 10.463 1.00 3.06 H new ATOM 699 N GLY A 49 10.181 2.258 10.714 1.00 1.79 N ATOM 700 CA GLY A 49 9.245 1.917 11.772 1.00 1.93 C ATOM 701 C GLY A 49 8.475 3.153 12.242 1.00 1.57 C ATOM 702 O GLY A 49 8.551 3.529 13.411 1.00 1.84 O ATOM 0 H GLY A 49 10.054 3.188 10.315 1.00 1.79 H new ATOM 0 HA2 GLY A 49 8.545 1.162 11.414 1.00 1.93 H new ATOM 0 HA3 GLY A 49 9.784 1.479 12.612 1.00 1.93 H new ATOM 706 N CYS A 50 7.750 3.750 11.308 1.00 1.21 N ATOM 707 CA CYS A 50 6.967 4.935 11.612 1.00 1.13 C ATOM 708 C CYS A 50 5.488 4.542 11.628 1.00 1.32 C ATOM 709 O CYS A 50 4.961 4.050 10.632 1.00 2.08 O ATOM 710 CB CYS A 50 7.244 6.067 10.619 1.00 0.97 C ATOM 711 SG CYS A 50 5.889 6.400 9.436 1.00 0.92 S ATOM 0 H CYS A 50 7.688 3.435 10.340 1.00 1.21 H new ATOM 0 HA CYS A 50 7.252 5.320 12.591 1.00 1.13 H new ATOM 0 HB2 CYS A 50 7.451 6.979 11.178 1.00 0.97 H new ATOM 0 HB3 CYS A 50 8.146 5.826 10.057 1.00 0.97 H new ATOM 716 N LYS A 51 4.860 4.775 12.773 1.00 1.81 N ATOM 717 CA LYS A 51 3.454 4.451 12.933 1.00 2.01 C ATOM 718 C LYS A 51 2.606 5.536 12.265 1.00 1.66 C ATOM 719 O LYS A 51 2.303 6.558 12.878 1.00 2.33 O ATOM 720 CB LYS A 51 3.119 4.233 14.410 1.00 2.78 C ATOM 721 CG LYS A 51 1.652 3.837 14.588 1.00 3.85 C ATOM 722 CD LYS A 51 0.962 4.735 15.618 1.00 4.84 C ATOM 723 CE LYS A 51 0.675 3.966 16.910 1.00 5.65 C ATOM 724 NZ LYS A 51 -0.347 4.670 17.715 1.00 6.78 N ATOM 0 H LYS A 51 5.300 5.184 13.597 1.00 1.81 H new ATOM 0 HA LYS A 51 3.221 3.510 12.434 1.00 2.01 H new ATOM 0 HB2 LYS A 51 3.762 3.455 14.821 1.00 2.78 H new ATOM 0 HB3 LYS A 51 3.324 5.145 14.971 1.00 2.78 H new ATOM 0 HG2 LYS A 51 1.134 3.909 13.632 1.00 3.85 H new ATOM 0 HG3 LYS A 51 1.589 2.797 14.907 1.00 3.85 H new ATOM 0 HD2 LYS A 51 1.593 5.597 15.836 1.00 4.84 H new ATOM 0 HD3 LYS A 51 0.030 5.119 15.204 1.00 4.84 H new ATOM 0 HE2 LYS A 51 0.330 2.960 16.672 1.00 5.65 H new ATOM 0 HE3 LYS A 51 1.593 3.860 17.489 1.00 5.65 H new ATOM 0 HZ1 LYS A 51 -0.530 4.135 18.588 1.00 6.78 H new ATOM 0 HZ2 LYS A 51 -0.003 5.621 17.957 1.00 6.78 H new ATOM 0 HZ3 LYS A 51 -1.227 4.749 17.166 1.00 6.78 H new ATOM 738 N ARG A 52 2.247 5.275 11.017 1.00 1.27 N ATOM 739 CA ARG A 52 1.439 6.216 10.258 1.00 1.60 C ATOM 740 C ARG A 52 0.422 5.467 9.395 1.00 1.58 C ATOM 741 O ARG A 52 -0.767 5.782 9.417 1.00 2.57 O ATOM 742 CB ARG A 52 2.315 7.091 9.359 1.00 2.17 C ATOM 743 CG ARG A 52 2.448 8.504 9.932 1.00 2.89 C ATOM 744 CD ARG A 52 3.645 8.599 10.881 1.00 3.32 C ATOM 745 NE ARG A 52 3.655 9.918 11.551 1.00 4.26 N ATOM 746 CZ ARG A 52 4.503 10.255 12.533 1.00 5.19 C ATOM 747 NH1 ARG A 52 5.413 9.372 12.964 1.00 5.79 N ATOM 748 NH2 ARG A 52 4.440 11.475 13.084 1.00 6.16 N ATOM 0 H ARG A 52 2.500 4.426 10.512 1.00 1.27 H new ATOM 0 HA ARG A 52 0.915 6.854 10.970 1.00 1.60 H new ATOM 0 HB2 ARG A 52 3.303 6.641 9.258 1.00 2.17 H new ATOM 0 HB3 ARG A 52 1.883 7.139 8.359 1.00 2.17 H new ATOM 0 HG2 ARG A 52 2.566 9.221 9.119 1.00 2.89 H new ATOM 0 HG3 ARG A 52 1.535 8.772 10.464 1.00 2.89 H new ATOM 0 HD2 ARG A 52 3.594 7.804 11.625 1.00 3.32 H new ATOM 0 HD3 ARG A 52 4.572 8.457 10.326 1.00 3.32 H new ATOM 0 HE ARG A 52 2.974 10.614 11.247 1.00 4.26 H new ATOM 0 HH11 ARG A 52 5.461 8.443 12.545 1.00 5.79 H new ATOM 0 HH12 ARG A 52 6.058 9.628 13.711 1.00 5.79 H new ATOM 0 HH21 ARG A 52 3.747 12.147 12.756 1.00 6.16 H new ATOM 0 HH22 ARG A 52 5.085 11.731 13.831 1.00 6.16 H new ATOM 762 N CYS A 53 0.926 4.490 8.655 1.00 1.06 N ATOM 763 CA CYS A 53 0.076 3.695 7.786 1.00 0.85 C ATOM 764 C CYS A 53 -0.955 2.972 8.655 1.00 1.26 C ATOM 765 O CYS A 53 -2.122 3.359 8.692 1.00 2.75 O ATOM 766 CB CYS A 53 0.892 2.717 6.937 1.00 0.69 C ATOM 767 SG CYS A 53 2.182 1.797 7.850 1.00 0.96 S ATOM 0 H CYS A 53 1.913 4.231 8.640 1.00 1.06 H new ATOM 0 HA CYS A 53 -0.438 4.347 7.079 1.00 0.85 H new ATOM 0 HB2 CYS A 53 0.211 2.000 6.479 1.00 0.69 H new ATOM 0 HB3 CYS A 53 1.366 3.270 6.126 1.00 0.69 H new ATOM 772 N GLU A 54 -0.488 1.933 9.332 1.00 0.94 N ATOM 773 CA GLU A 54 -1.355 1.151 10.198 1.00 1.09 C ATOM 774 C GLU A 54 -2.717 0.940 9.533 1.00 1.08 C ATOM 775 O GLU A 54 -3.739 0.868 10.214 1.00 1.49 O ATOM 776 CB GLU A 54 -1.509 1.819 11.565 1.00 1.41 C ATOM 777 CG GLU A 54 -1.961 0.808 12.621 1.00 1.99 C ATOM 778 CD GLU A 54 -2.772 1.491 13.723 1.00 2.54 C ATOM 779 OE1 GLU A 54 -3.574 2.381 13.369 1.00 3.38 O ATOM 780 OE2 GLU A 54 -2.571 1.108 14.897 1.00 3.10 O ATOM 0 H GLU A 54 0.480 1.614 9.298 1.00 0.94 H new ATOM 0 HA GLU A 54 -0.895 0.176 10.357 1.00 1.09 H new ATOM 0 HB2 GLU A 54 -0.560 2.264 11.865 1.00 1.41 H new ATOM 0 HB3 GLU A 54 -2.235 2.630 11.498 1.00 1.41 H new ATOM 0 HG2 GLU A 54 -2.563 0.030 12.151 1.00 1.99 H new ATOM 0 HG3 GLU A 54 -1.090 0.318 13.056 1.00 1.99 H new ATOM 787 N THR A 55 -2.687 0.847 8.212 1.00 0.84 N ATOM 788 CA THR A 55 -3.907 0.646 7.448 1.00 0.95 C ATOM 789 C THR A 55 -3.717 -0.475 6.424 1.00 1.24 C ATOM 790 O THR A 55 -4.047 -1.629 6.693 1.00 2.68 O ATOM 791 CB THR A 55 -4.297 1.985 6.819 1.00 1.15 C ATOM 792 OG1 THR A 55 -3.110 2.416 6.158 1.00 2.92 O ATOM 793 CG2 THR A 55 -4.557 3.070 7.864 1.00 1.51 C ATOM 0 H THR A 55 -1.837 0.907 7.651 1.00 0.84 H new ATOM 0 HA THR A 55 -4.726 0.321 8.089 1.00 0.95 H new ATOM 0 HB THR A 55 -5.188 1.852 6.206 1.00 1.15 H new ATOM 0 HG1 THR A 55 -3.274 3.278 5.721 1.00 2.92 H new ATOM 0 HG21 THR A 55 -4.830 3.999 7.364 1.00 1.51 H new ATOM 0 HG22 THR A 55 -5.371 2.758 8.518 1.00 1.51 H new ATOM 0 HG23 THR A 55 -3.656 3.228 8.456 1.00 1.51 H new ATOM 801 N ALA A 56 -3.184 -0.096 5.272 1.00 1.00 N ATOM 802 CA ALA A 56 -2.945 -1.055 4.206 1.00 0.99 C ATOM 803 C ALA A 56 -4.257 -1.326 3.468 1.00 1.15 C ATOM 804 O ALA A 56 -4.328 -1.181 2.248 1.00 2.33 O ATOM 805 CB ALA A 56 -2.332 -2.328 4.793 1.00 1.01 C ATOM 0 H ALA A 56 -2.911 0.862 5.053 1.00 1.00 H new ATOM 0 HA ALA A 56 -2.235 -0.656 3.481 1.00 0.99 H new ATOM 0 HB1 ALA A 56 -2.153 -3.047 3.994 1.00 1.01 H new ATOM 0 HB2 ALA A 56 -1.388 -2.086 5.282 1.00 1.01 H new ATOM 0 HB3 ALA A 56 -3.018 -2.759 5.522 1.00 1.01 H new ATOM 811 N CYS A 57 -5.263 -1.714 4.236 1.00 0.69 N ATOM 812 CA CYS A 57 -6.569 -2.007 3.669 1.00 0.70 C ATOM 813 C CYS A 57 -7.465 -2.553 4.783 1.00 1.07 C ATOM 814 O CYS A 57 -6.995 -3.266 5.670 1.00 1.30 O ATOM 815 CB CYS A 57 -6.469 -2.977 2.490 1.00 0.50 C ATOM 816 SG CYS A 57 -7.207 -2.367 0.931 1.00 0.61 S ATOM 0 H CYS A 57 -5.201 -1.833 5.247 1.00 0.69 H new ATOM 0 HA CYS A 57 -7.007 -1.093 3.267 1.00 0.70 H new ATOM 0 HB2 CYS A 57 -5.418 -3.205 2.313 1.00 0.50 H new ATOM 0 HB3 CYS A 57 -6.956 -3.912 2.765 1.00 0.50 H new ATOM 821 N PRO A 58 -8.772 -2.189 4.699 1.00 1.53 N ATOM 822 CA PRO A 58 -9.738 -2.635 5.690 1.00 1.99 C ATOM 823 C PRO A 58 -10.098 -4.108 5.480 1.00 1.98 C ATOM 824 O PRO A 58 -11.274 -4.455 5.385 1.00 2.88 O ATOM 825 CB PRO A 58 -10.927 -1.704 5.526 1.00 2.67 C ATOM 826 CG PRO A 58 -10.778 -1.074 4.151 1.00 2.67 C ATOM 827 CD PRO A 58 -9.364 -1.347 3.664 1.00 1.91 C ATOM 0 HA PRO A 58 -9.350 -2.588 6.707 1.00 1.99 H new ATOM 0 HB2 PRO A 58 -11.866 -2.252 5.604 1.00 2.67 H new ATOM 0 HB3 PRO A 58 -10.937 -0.942 6.305 1.00 2.67 H new ATOM 0 HG2 PRO A 58 -11.508 -1.493 3.458 1.00 2.67 H new ATOM 0 HG3 PRO A 58 -10.964 -0.001 4.200 1.00 2.67 H new ATOM 0 HD2 PRO A 58 -9.368 -1.851 2.698 1.00 1.91 H new ATOM 0 HD3 PRO A 58 -8.803 -0.421 3.538 1.00 1.91 H new ATOM 835 N THR A 59 -9.064 -4.933 5.414 1.00 1.84 N ATOM 836 CA THR A 59 -9.256 -6.360 5.217 1.00 1.90 C ATOM 837 C THR A 59 -9.978 -6.623 3.894 1.00 2.00 C ATOM 838 O THR A 59 -10.996 -5.996 3.603 1.00 3.68 O ATOM 839 CB THR A 59 -10.001 -6.908 6.435 1.00 2.28 C ATOM 840 OG1 THR A 59 -11.373 -6.645 6.152 1.00 3.51 O ATOM 841 CG2 THR A 59 -9.721 -6.102 7.705 1.00 4.11 C ATOM 0 H THR A 59 -8.090 -4.641 5.493 1.00 1.84 H new ATOM 0 HA THR A 59 -8.302 -6.881 5.139 1.00 1.90 H new ATOM 0 HB THR A 59 -9.717 -7.948 6.595 1.00 2.28 H new ATOM 0 HG1 THR A 59 -11.442 -5.857 5.573 1.00 3.51 H new ATOM 0 HG21 THR A 59 -10.274 -6.533 8.539 1.00 4.11 H new ATOM 0 HG22 THR A 59 -8.654 -6.129 7.925 1.00 4.11 H new ATOM 0 HG23 THR A 59 -10.035 -5.069 7.557 1.00 4.11 H new ATOM 849 N ASP A 60 -9.424 -7.551 3.129 1.00 1.27 N ATOM 850 CA ASP A 60 -10.002 -7.905 1.843 1.00 1.37 C ATOM 851 C ASP A 60 -8.925 -8.540 0.962 1.00 1.20 C ATOM 852 O ASP A 60 -9.234 -9.324 0.065 1.00 1.44 O ATOM 853 CB ASP A 60 -10.535 -6.667 1.120 1.00 1.55 C ATOM 854 CG ASP A 60 -12.061 -6.547 1.081 1.00 2.18 C ATOM 855 OD1 ASP A 60 -12.700 -7.155 1.967 1.00 2.79 O ATOM 856 OD2 ASP A 60 -12.553 -5.851 0.167 1.00 2.96 O ATOM 0 H ASP A 60 -8.580 -8.069 3.374 1.00 1.27 H new ATOM 0 HA ASP A 60 -10.823 -8.600 2.022 1.00 1.37 H new ATOM 0 HB2 ASP A 60 -10.128 -5.779 1.604 1.00 1.55 H new ATOM 0 HB3 ASP A 60 -10.160 -6.673 0.097 1.00 1.55 H new ATOM 861 N PHE A 61 -7.682 -8.178 1.247 1.00 0.98 N ATOM 862 CA PHE A 61 -6.558 -8.703 0.491 1.00 1.09 C ATOM 863 C PHE A 61 -5.437 -9.162 1.424 1.00 1.18 C ATOM 864 O PHE A 61 -5.226 -10.360 1.606 1.00 1.50 O ATOM 865 CB PHE A 61 -6.039 -7.563 -0.387 1.00 1.12 C ATOM 866 CG PHE A 61 -6.804 -7.391 -1.701 1.00 1.18 C ATOM 867 CD1 PHE A 61 -6.635 -8.289 -2.709 1.00 1.95 C ATOM 868 CD2 PHE A 61 -7.653 -6.341 -1.861 1.00 2.53 C ATOM 869 CE1 PHE A 61 -7.346 -8.130 -3.928 1.00 2.02 C ATOM 870 CE2 PHE A 61 -8.364 -6.183 -3.081 1.00 2.89 C ATOM 871 CZ PHE A 61 -8.195 -7.080 -4.088 1.00 1.89 C ATOM 0 H PHE A 61 -7.429 -7.528 1.991 1.00 0.98 H new ATOM 0 HA PHE A 61 -6.876 -9.561 -0.101 1.00 1.09 H new ATOM 0 HB2 PHE A 61 -6.091 -6.631 0.177 1.00 1.12 H new ATOM 0 HB3 PHE A 61 -4.987 -7.741 -0.611 1.00 1.12 H new ATOM 0 HD1 PHE A 61 -5.960 -9.123 -2.582 1.00 1.95 H new ATOM 0 HD2 PHE A 61 -7.787 -5.628 -1.061 1.00 2.53 H new ATOM 0 HE1 PHE A 61 -7.212 -8.843 -4.728 1.00 2.02 H new ATOM 0 HE2 PHE A 61 -9.039 -5.350 -3.208 1.00 2.89 H new ATOM 0 HZ PHE A 61 -8.735 -6.959 -5.015 1.00 1.89 H new ATOM 881 N LEU A 62 -4.745 -8.185 1.994 1.00 1.13 N ATOM 882 CA LEU A 62 -3.650 -8.475 2.904 1.00 1.32 C ATOM 883 C LEU A 62 -4.075 -9.584 3.869 1.00 1.22 C ATOM 884 O LEU A 62 -5.155 -9.522 4.455 1.00 1.62 O ATOM 885 CB LEU A 62 -3.184 -7.197 3.603 1.00 1.78 C ATOM 886 CG LEU A 62 -4.132 -6.625 4.660 1.00 1.49 C ATOM 887 CD1 LEU A 62 -3.365 -6.201 5.914 1.00 2.45 C ATOM 888 CD2 LEU A 62 -4.968 -5.480 4.084 1.00 2.52 C ATOM 0 H LEU A 62 -4.922 -7.192 1.843 1.00 1.13 H new ATOM 0 HA LEU A 62 -2.784 -8.845 2.354 1.00 1.32 H new ATOM 0 HB2 LEU A 62 -2.222 -7.396 4.076 1.00 1.78 H new ATOM 0 HB3 LEU A 62 -3.015 -6.433 2.844 1.00 1.78 H new ATOM 0 HG LEU A 62 -4.825 -7.412 4.958 1.00 1.49 H new ATOM 0 HD11 LEU A 62 -4.063 -5.798 6.648 1.00 2.45 H new ATOM 0 HD12 LEU A 62 -2.852 -7.065 6.336 1.00 2.45 H new ATOM 0 HD13 LEU A 62 -2.633 -5.437 5.652 1.00 2.45 H new ATOM 0 HD21 LEU A 62 -5.633 -5.091 4.855 1.00 2.52 H new ATOM 0 HD22 LEU A 62 -4.307 -4.684 3.740 1.00 2.52 H new ATOM 0 HD23 LEU A 62 -5.560 -5.848 3.246 1.00 2.52 H new ATOM 900 N SER A 63 -3.203 -10.572 4.004 1.00 1.45 N ATOM 901 CA SER A 63 -3.475 -11.694 4.888 1.00 1.73 C ATOM 902 C SER A 63 -2.468 -12.817 4.631 1.00 1.70 C ATOM 903 O SER A 63 -2.835 -13.990 4.605 1.00 2.69 O ATOM 904 CB SER A 63 -4.903 -12.209 4.702 1.00 2.77 C ATOM 905 OG SER A 63 -5.259 -12.311 3.326 1.00 3.42 O ATOM 0 H SER A 63 -2.308 -10.620 3.517 1.00 1.45 H new ATOM 0 HA SER A 63 -3.373 -11.351 5.918 1.00 1.73 H new ATOM 0 HB2 SER A 63 -5.000 -13.186 5.175 1.00 2.77 H new ATOM 0 HB3 SER A 63 -5.599 -11.539 5.208 1.00 2.77 H new ATOM 0 HG SER A 63 -5.519 -11.428 2.989 1.00 3.42 H new ATOM 911 N ILE A 64 -1.217 -12.418 4.448 1.00 1.93 N ATOM 912 CA ILE A 64 -0.155 -13.376 4.195 1.00 2.92 C ATOM 913 C ILE A 64 1.026 -13.079 5.122 1.00 2.18 C ATOM 914 O ILE A 64 1.256 -13.803 6.089 1.00 2.21 O ATOM 915 CB ILE A 64 0.216 -13.386 2.710 1.00 4.54 C ATOM 916 CG1 ILE A 64 -0.964 -13.849 1.853 1.00 5.26 C ATOM 917 CG2 ILE A 64 1.469 -14.226 2.464 1.00 5.68 C ATOM 918 CD1 ILE A 64 -1.556 -12.684 1.058 1.00 6.19 C ATOM 0 H ILE A 64 -0.916 -11.444 4.470 1.00 1.93 H new ATOM 0 HA ILE A 64 -0.493 -14.387 4.422 1.00 2.92 H new ATOM 0 HB ILE A 64 0.450 -12.365 2.409 1.00 4.54 H new ATOM 0 HG12 ILE A 64 -0.636 -14.631 1.168 1.00 5.26 H new ATOM 0 HG13 ILE A 64 -1.732 -14.286 2.491 1.00 5.26 H new ATOM 0 HG21 ILE A 64 1.711 -14.216 1.401 1.00 5.68 H new ATOM 0 HG22 ILE A 64 2.303 -13.810 3.029 1.00 5.68 H new ATOM 0 HG23 ILE A 64 1.288 -15.252 2.786 1.00 5.68 H new ATOM 0 HD11 ILE A 64 -2.393 -13.041 0.458 1.00 6.19 H new ATOM 0 HD12 ILE A 64 -1.905 -11.914 1.746 1.00 6.19 H new ATOM 0 HD13 ILE A 64 -0.792 -12.265 0.403 1.00 6.19 H new ATOM 930 N ARG A 65 1.741 -12.014 4.793 1.00 1.97 N ATOM 931 CA ARG A 65 2.892 -11.613 5.584 1.00 1.48 C ATOM 932 C ARG A 65 2.484 -10.567 6.623 1.00 1.46 C ATOM 933 O ARG A 65 1.534 -9.814 6.412 1.00 2.57 O ATOM 934 CB ARG A 65 3.996 -11.036 4.696 1.00 1.61 C ATOM 935 CG ARG A 65 4.912 -12.143 4.170 1.00 2.07 C ATOM 936 CD ARG A 65 6.358 -11.917 4.617 1.00 2.94 C ATOM 937 NE ARG A 65 7.016 -13.218 4.875 1.00 3.50 N ATOM 938 CZ ARG A 65 7.279 -14.127 3.928 1.00 3.48 C ATOM 939 NH1 ARG A 65 6.942 -13.885 2.654 1.00 3.63 N ATOM 940 NH2 ARG A 65 7.880 -15.280 4.253 1.00 4.19 N ATOM 0 H ARG A 65 1.546 -11.416 3.990 1.00 1.97 H new ATOM 0 HA ARG A 65 3.273 -12.501 6.088 1.00 1.48 H new ATOM 0 HB2 ARG A 65 3.550 -10.499 3.858 1.00 1.61 H new ATOM 0 HB3 ARG A 65 4.582 -10.313 5.263 1.00 1.61 H new ATOM 0 HG2 ARG A 65 4.563 -13.111 4.531 1.00 2.07 H new ATOM 0 HG3 ARG A 65 4.865 -12.173 3.081 1.00 2.07 H new ATOM 0 HD2 ARG A 65 6.904 -11.370 3.848 1.00 2.94 H new ATOM 0 HD3 ARG A 65 6.377 -11.305 5.519 1.00 2.94 H new ATOM 0 HE ARG A 65 7.286 -13.435 5.834 1.00 3.50 H new ATOM 0 HH11 ARG A 65 6.485 -13.008 2.405 1.00 3.63 H new ATOM 0 HH12 ARG A 65 7.143 -14.578 1.933 1.00 3.63 H new ATOM 0 HH21 ARG A 65 8.137 -15.465 5.222 1.00 4.19 H new ATOM 0 HH22 ARG A 65 8.080 -15.972 3.531 1.00 4.19 H new ATOM 954 N VAL A 66 3.222 -10.553 7.723 1.00 1.68 N ATOM 955 CA VAL A 66 2.948 -9.612 8.796 1.00 1.72 C ATOM 956 C VAL A 66 4.182 -8.737 9.029 1.00 1.74 C ATOM 957 O VAL A 66 5.304 -9.153 8.745 1.00 2.40 O ATOM 958 CB VAL A 66 2.503 -10.364 10.052 1.00 2.23 C ATOM 959 CG1 VAL A 66 3.654 -11.183 10.638 1.00 3.15 C ATOM 960 CG2 VAL A 66 1.927 -9.401 11.093 1.00 3.40 C ATOM 0 H VAL A 66 4.009 -11.178 7.895 1.00 1.68 H new ATOM 0 HA VAL A 66 2.127 -8.950 8.522 1.00 1.72 H new ATOM 0 HB VAL A 66 1.712 -11.057 9.765 1.00 2.23 H new ATOM 0 HG11 VAL A 66 3.310 -11.707 11.530 1.00 3.15 H new ATOM 0 HG12 VAL A 66 3.997 -11.908 9.900 1.00 3.15 H new ATOM 0 HG13 VAL A 66 4.476 -10.518 10.902 1.00 3.15 H new ATOM 0 HG21 VAL A 66 1.618 -9.961 11.976 1.00 3.40 H new ATOM 0 HG22 VAL A 66 2.687 -8.672 11.374 1.00 3.40 H new ATOM 0 HG23 VAL A 66 1.065 -8.883 10.672 1.00 3.40 H new ATOM 970 N TYR A 67 3.933 -7.543 9.544 1.00 1.39 N ATOM 971 CA TYR A 67 5.009 -6.607 9.818 1.00 1.73 C ATOM 972 C TYR A 67 4.728 -5.807 11.092 1.00 1.72 C ATOM 973 O TYR A 67 5.540 -5.801 12.018 1.00 2.28 O ATOM 974 CB TYR A 67 5.048 -5.648 8.628 1.00 2.16 C ATOM 975 CG TYR A 67 6.131 -5.979 7.598 1.00 2.53 C ATOM 976 CD1 TYR A 67 5.960 -7.042 6.735 1.00 2.41 C ATOM 977 CD2 TYR A 67 7.277 -5.214 7.532 1.00 3.76 C ATOM 978 CE1 TYR A 67 6.979 -7.354 5.766 1.00 2.90 C ATOM 979 CE2 TYR A 67 8.296 -5.525 6.563 1.00 4.26 C ATOM 980 CZ TYR A 67 8.096 -6.580 5.727 1.00 3.57 C ATOM 981 OH TYR A 67 9.058 -6.874 4.812 1.00 4.16 O ATOM 0 H TYR A 67 3.001 -7.202 9.779 1.00 1.39 H new ATOM 0 HA TYR A 67 5.951 -7.137 9.959 1.00 1.73 H new ATOM 0 HB2 TYR A 67 4.076 -5.658 8.134 1.00 2.16 H new ATOM 0 HB3 TYR A 67 5.208 -4.635 8.996 1.00 2.16 H new ATOM 0 HD1 TYR A 67 5.062 -7.640 6.786 1.00 2.41 H new ATOM 0 HD2 TYR A 67 7.410 -4.382 8.207 1.00 3.76 H new ATOM 0 HE1 TYR A 67 6.858 -8.184 5.086 1.00 2.90 H new ATOM 0 HE2 TYR A 67 9.198 -4.935 6.501 1.00 4.26 H new ATOM 0 HH TYR A 67 9.798 -6.237 4.899 1.00 4.16 H new ATOM 991 N LEU A 68 3.578 -5.151 11.100 1.00 1.51 N ATOM 992 CA LEU A 68 3.180 -4.349 12.245 1.00 1.82 C ATOM 993 C LEU A 68 3.564 -5.082 13.532 1.00 2.32 C ATOM 994 O LEU A 68 4.276 -4.536 14.373 1.00 3.02 O ATOM 995 CB LEU A 68 1.695 -3.993 12.160 1.00 2.02 C ATOM 996 CG LEU A 68 1.374 -2.541 11.800 1.00 2.35 C ATOM 997 CD1 LEU A 68 1.900 -1.582 12.869 1.00 3.10 C ATOM 998 CD2 LEU A 68 1.901 -2.192 10.407 1.00 2.07 C ATOM 0 H LEU A 68 2.908 -5.158 10.331 1.00 1.51 H new ATOM 0 HA LEU A 68 3.712 -3.398 12.248 1.00 1.82 H new ATOM 0 HB2 LEU A 68 1.228 -4.642 11.419 1.00 2.02 H new ATOM 0 HB3 LEU A 68 1.232 -4.220 13.120 1.00 2.02 H new ATOM 0 HG LEU A 68 0.290 -2.428 11.772 1.00 2.35 H new ATOM 0 HD11 LEU A 68 1.659 -0.557 12.589 1.00 3.10 H new ATOM 0 HD12 LEU A 68 1.436 -1.815 13.827 1.00 3.10 H new ATOM 0 HD13 LEU A 68 2.981 -1.690 12.954 1.00 3.10 H new ATOM 0 HD21 LEU A 68 1.659 -1.154 10.176 1.00 2.07 H new ATOM 0 HD22 LEU A 68 2.982 -2.327 10.383 1.00 2.07 H new ATOM 0 HD23 LEU A 68 1.437 -2.846 9.668 1.00 2.07 H new ATOM 1010 N GLY A 69 3.074 -6.308 13.646 1.00 3.36 N ATOM 1011 CA GLY A 69 3.357 -7.121 14.817 1.00 4.11 C ATOM 1012 C GLY A 69 4.821 -7.565 14.837 1.00 3.39 C ATOM 1013 O GLY A 69 5.117 -8.744 14.654 1.00 4.07 O ATOM 0 H GLY A 69 2.483 -6.758 12.947 1.00 3.36 H new ATOM 0 HA2 GLY A 69 3.133 -6.554 15.720 1.00 4.11 H new ATOM 0 HA3 GLY A 69 2.708 -7.997 14.821 1.00 4.11 H new ATOM 1017 N ALA A 70 5.697 -6.596 15.058 1.00 2.85 N ATOM 1018 CA ALA A 70 7.123 -6.872 15.103 1.00 3.06 C ATOM 1019 C ALA A 70 7.725 -6.222 16.349 1.00 3.86 C ATOM 1020 O ALA A 70 7.933 -6.888 17.363 1.00 4.17 O ATOM 1021 CB ALA A 70 7.780 -6.378 13.812 1.00 3.87 C ATOM 0 H ALA A 70 5.447 -5.619 15.208 1.00 2.85 H new ATOM 0 HA ALA A 70 7.304 -7.945 15.171 1.00 3.06 H new ATOM 0 HB1 ALA A 70 8.850 -6.585 13.846 1.00 3.87 H new ATOM 0 HB2 ALA A 70 7.338 -6.892 12.959 1.00 3.87 H new ATOM 0 HB3 ALA A 70 7.621 -5.304 13.711 1.00 3.87 H new ATOM 1027 N GLU A 71 7.988 -4.928 16.235 1.00 4.62 N ATOM 1028 CA GLU A 71 8.562 -4.180 17.340 1.00 6.04 C ATOM 1029 C GLU A 71 9.810 -4.890 17.870 1.00 5.40 C ATOM 1030 O GLU A 71 10.882 -4.795 17.274 1.00 5.00 O ATOM 1031 CB GLU A 71 7.535 -3.974 18.455 1.00 7.82 C ATOM 1032 CG GLU A 71 8.163 -3.260 19.655 1.00 9.47 C ATOM 1033 CD GLU A 71 7.870 -1.759 19.614 1.00 10.59 C ATOM 1034 OE1 GLU A 71 6.689 -1.417 19.394 1.00 11.22 O ATOM 1035 OE2 GLU A 71 8.835 -0.988 19.803 1.00 11.17 O ATOM 0 H GLU A 71 7.814 -4.379 15.393 1.00 4.62 H new ATOM 0 HA GLU A 71 8.855 -3.196 16.974 1.00 6.04 H new ATOM 0 HB2 GLU A 71 6.696 -3.389 18.078 1.00 7.82 H new ATOM 0 HB3 GLU A 71 7.136 -4.938 18.769 1.00 7.82 H new ATOM 0 HG2 GLU A 71 7.774 -3.685 20.580 1.00 9.47 H new ATOM 0 HG3 GLU A 71 9.241 -3.424 19.657 1.00 9.47 H new ATOM 1042 N THR A 72 9.630 -5.585 18.983 1.00 6.08 N ATOM 1043 CA THR A 72 10.727 -6.310 19.600 1.00 6.26 C ATOM 1044 C THR A 72 11.119 -7.515 18.742 1.00 5.57 C ATOM 1045 O THR A 72 12.091 -8.206 19.043 1.00 6.00 O ATOM 1046 CB THR A 72 10.306 -6.688 21.021 1.00 7.54 C ATOM 1047 OG1 THR A 72 11.492 -7.216 21.607 1.00 8.05 O ATOM 1048 CG2 THR A 72 9.323 -7.862 21.047 1.00 8.32 C ATOM 0 H THR A 72 8.739 -5.661 19.474 1.00 6.08 H new ATOM 0 HA THR A 72 11.622 -5.691 19.665 1.00 6.26 H new ATOM 0 HB THR A 72 9.854 -5.824 21.507 1.00 7.54 H new ATOM 0 HG1 THR A 72 12.043 -7.632 20.912 1.00 8.05 H new ATOM 0 HG21 THR A 72 9.056 -8.090 22.079 1.00 8.32 H new ATOM 0 HG22 THR A 72 8.425 -7.597 20.490 1.00 8.32 H new ATOM 0 HG23 THR A 72 9.788 -8.736 20.591 1.00 8.32 H new ATOM 1056 N THR A 73 10.344 -7.728 17.689 1.00 5.26 N ATOM 1057 CA THR A 73 10.598 -8.838 16.784 1.00 5.59 C ATOM 1058 C THR A 73 11.986 -8.705 16.155 1.00 5.61 C ATOM 1059 O THR A 73 12.795 -9.628 16.228 1.00 6.47 O ATOM 1060 CB THR A 73 9.465 -8.877 15.756 1.00 5.75 C ATOM 1061 OG1 THR A 73 8.369 -9.442 16.470 1.00 7.24 O ATOM 1062 CG2 THR A 73 9.733 -9.878 14.630 1.00 6.34 C ATOM 0 H THR A 73 9.540 -7.151 17.442 1.00 5.26 H new ATOM 0 HA THR A 73 10.607 -9.790 17.316 1.00 5.59 H new ATOM 0 HB THR A 73 9.323 -7.883 15.332 1.00 5.75 H new ATOM 0 HG1 THR A 73 7.902 -8.736 16.964 1.00 7.24 H new ATOM 0 HG21 THR A 73 8.900 -9.867 13.928 1.00 6.34 H new ATOM 0 HG22 THR A 73 10.650 -9.603 14.109 1.00 6.34 H new ATOM 0 HG23 THR A 73 9.840 -10.878 15.050 1.00 6.34 H new ATOM 1070 N ARG A 74 12.218 -7.548 15.551 1.00 5.24 N ATOM 1071 CA ARG A 74 13.494 -7.284 14.908 1.00 5.97 C ATOM 1072 C ARG A 74 14.634 -7.408 15.922 1.00 6.17 C ATOM 1073 O ARG A 74 15.786 -7.616 15.543 1.00 6.92 O ATOM 1074 CB ARG A 74 13.520 -5.884 14.292 1.00 6.89 C ATOM 1075 CG ARG A 74 13.529 -4.806 15.377 1.00 7.42 C ATOM 1076 CD ARG A 74 12.782 -3.554 14.913 1.00 8.08 C ATOM 1077 NE ARG A 74 13.747 -2.535 14.441 1.00 10.05 N ATOM 1078 CZ ARG A 74 13.478 -1.225 14.361 1.00 11.48 C ATOM 1079 NH1 ARG A 74 12.272 -0.766 14.723 1.00 11.22 N ATOM 1080 NH2 ARG A 74 14.414 -0.374 13.921 1.00 13.41 N ATOM 0 H ARG A 74 11.545 -6.784 15.494 1.00 5.24 H new ATOM 0 HA ARG A 74 13.625 -8.021 14.115 1.00 5.97 H new ATOM 0 HB2 ARG A 74 14.402 -5.777 13.661 1.00 6.89 H new ATOM 0 HB3 ARG A 74 12.650 -5.750 13.649 1.00 6.89 H new ATOM 0 HG2 ARG A 74 13.066 -5.194 16.284 1.00 7.42 H new ATOM 0 HG3 ARG A 74 14.557 -4.548 15.629 1.00 7.42 H new ATOM 0 HD2 ARG A 74 12.089 -3.810 14.111 1.00 8.08 H new ATOM 0 HD3 ARG A 74 12.187 -3.151 15.732 1.00 8.08 H new ATOM 0 HE ARG A 74 14.675 -2.850 14.159 1.00 10.05 H new ATOM 0 HH11 ARG A 74 11.560 -1.414 15.059 1.00 11.22 H new ATOM 0 HH12 ARG A 74 12.067 0.231 14.662 1.00 11.22 H new ATOM 0 HH21 ARG A 74 15.332 -0.723 13.647 1.00 13.41 H new ATOM 0 HH22 ARG A 74 14.209 0.623 13.860 1.00 13.41 H new ATOM 1094 N SER A 75 14.274 -7.274 17.189 1.00 6.14 N ATOM 1095 CA SER A 75 15.252 -7.369 18.260 1.00 7.33 C ATOM 1096 C SER A 75 15.015 -8.643 19.074 1.00 7.92 C ATOM 1097 O SER A 75 15.545 -8.789 20.175 1.00 9.33 O ATOM 1098 CB SER A 75 15.195 -6.140 19.169 1.00 8.51 C ATOM 1099 OG SER A 75 16.302 -5.269 18.959 1.00 9.44 O ATOM 0 H SER A 75 13.318 -7.100 17.499 1.00 6.14 H new ATOM 0 HA SER A 75 16.245 -7.411 17.813 1.00 7.33 H new ATOM 0 HB2 SER A 75 14.267 -5.597 18.987 1.00 8.51 H new ATOM 0 HB3 SER A 75 15.178 -6.460 20.211 1.00 8.51 H new ATOM 0 HG SER A 75 16.228 -4.496 19.557 1.00 9.44 H new ATOM 1105 N MET A 76 14.219 -9.534 18.501 1.00 7.43 N ATOM 1106 CA MET A 76 13.905 -10.791 19.160 1.00 8.80 C ATOM 1107 C MET A 76 13.092 -10.554 20.434 1.00 10.11 C ATOM 1108 O MET A 76 11.906 -10.879 20.487 1.00 10.96 O ATOM 1109 CB MET A 76 15.203 -11.520 19.511 1.00 9.39 C ATOM 1110 CG MET A 76 15.066 -13.026 19.277 1.00 10.52 C ATOM 1111 SD MET A 76 15.318 -13.908 20.809 1.00 12.21 S ATOM 1112 CE MET A 76 16.848 -14.748 20.436 1.00 13.12 C ATOM 0 H MET A 76 13.782 -9.411 17.588 1.00 7.43 H new ATOM 0 HA MET A 76 13.309 -11.398 18.479 1.00 8.80 H new ATOM 0 HB2 MET A 76 16.020 -11.127 18.906 1.00 9.39 H new ATOM 0 HB3 MET A 76 15.459 -11.332 20.554 1.00 9.39 H new ATOM 0 HG2 MET A 76 14.078 -13.252 18.876 1.00 10.52 H new ATOM 0 HG3 MET A 76 15.793 -13.355 18.535 1.00 10.52 H new ATOM 0 HE1 MET A 76 16.654 -15.811 20.294 1.00 13.12 H new ATOM 0 HE2 MET A 76 17.278 -14.333 19.525 1.00 13.12 H new ATOM 0 HE3 MET A 76 17.547 -14.614 21.261 1.00 13.12 H new ATOM 1122 N GLY A 77 13.761 -9.991 21.428 1.00 10.60 N ATOM 1123 CA GLY A 77 13.114 -9.707 22.699 1.00 12.24 C ATOM 1124 C GLY A 77 13.822 -8.565 23.431 1.00 12.54 C ATOM 1125 O GLY A 77 13.172 -7.678 23.981 1.00 13.49 O ATOM 0 H GLY A 77 14.744 -9.723 21.380 1.00 10.60 H new ATOM 0 HA2 GLY A 77 12.070 -9.443 22.529 1.00 12.24 H new ATOM 0 HA3 GLY A 77 13.119 -10.602 23.322 1.00 12.24 H new ATOM 1129 N LEU A 78 15.145 -8.623 23.413 1.00 12.01 N ATOM 1130 CA LEU A 78 15.949 -7.605 24.068 1.00 12.48 C ATOM 1131 C LEU A 78 16.780 -6.864 23.019 1.00 11.78 C ATOM 1132 O LEU A 78 16.951 -5.648 23.103 1.00 12.45 O ATOM 1133 CB LEU A 78 16.785 -8.223 25.191 1.00 13.07 C ATOM 1134 CG LEU A 78 18.121 -7.538 25.488 1.00 13.05 C ATOM 1135 CD1 LEU A 78 19.218 -8.047 24.552 1.00 12.27 C ATOM 1136 CD2 LEU A 78 17.980 -6.015 25.430 1.00 13.36 C ATOM 0 H LEU A 78 15.681 -9.360 22.955 1.00 12.01 H new ATOM 0 HA LEU A 78 15.309 -6.865 24.549 1.00 12.48 H new ATOM 0 HB2 LEU A 78 16.189 -8.223 26.103 1.00 13.07 H new ATOM 0 HB3 LEU A 78 16.982 -9.265 24.939 1.00 13.07 H new ATOM 0 HG LEU A 78 18.419 -7.796 26.504 1.00 13.05 H new ATOM 0 HD11 LEU A 78 20.157 -7.544 24.784 1.00 12.27 H new ATOM 0 HD12 LEU A 78 19.340 -9.122 24.685 1.00 12.27 H new ATOM 0 HD13 LEU A 78 18.941 -7.838 23.519 1.00 12.27 H new ATOM 0 HD21 LEU A 78 18.943 -5.552 25.645 1.00 13.36 H new ATOM 0 HD22 LEU A 78 17.648 -5.718 24.435 1.00 13.36 H new ATOM 0 HD23 LEU A 78 17.248 -5.689 26.169 1.00 13.36 H new ATOM 1148 N ALA A 79 17.275 -7.627 22.056 1.00 10.80 N ATOM 1149 CA ALA A 79 18.085 -7.058 20.991 1.00 10.45 C ATOM 1150 C ALA A 79 18.415 -8.147 19.970 1.00 10.59 C ATOM 1151 O ALA A 79 18.460 -7.884 18.770 1.00 10.65 O ATOM 1152 CB ALA A 79 19.340 -6.419 21.590 1.00 10.67 C ATOM 0 H ALA A 79 17.131 -8.635 21.990 1.00 10.80 H new ATOM 0 HA ALA A 79 17.537 -6.273 20.469 1.00 10.45 H new ATOM 0 HB1 ALA A 79 19.947 -5.992 20.792 1.00 10.67 H new ATOM 0 HB2 ALA A 79 19.051 -5.632 22.286 1.00 10.67 H new ATOM 0 HB3 ALA A 79 19.917 -7.177 22.119 1.00 10.67 H new ATOM 1158 N TYR A 80 18.637 -9.348 20.484 1.00 11.14 N ATOM 1159 CA TYR A 80 18.963 -10.479 19.630 1.00 11.81 C ATOM 1160 C TYR A 80 18.205 -10.399 18.304 1.00 11.72 C ATOM 1161 O TYR A 80 18.764 -9.984 17.290 1.00 11.73 O ATOM 1162 CB TYR A 80 18.507 -11.726 20.391 1.00 12.72 C ATOM 1163 CG TYR A 80 19.067 -11.826 21.811 1.00 14.06 C ATOM 1164 CD1 TYR A 80 20.406 -11.582 22.044 1.00 14.69 C ATOM 1165 CD2 TYR A 80 18.235 -12.164 22.859 1.00 14.92 C ATOM 1166 CE1 TYR A 80 20.933 -11.679 23.381 1.00 16.16 C ATOM 1167 CE2 TYR A 80 18.762 -12.259 24.196 1.00 16.39 C ATOM 1168 CZ TYR A 80 20.085 -12.012 24.391 1.00 16.90 C ATOM 1169 OH TYR A 80 20.583 -12.102 25.653 1.00 18.42 O ATOM 0 H TYR A 80 18.598 -9.563 21.480 1.00 11.14 H new ATOM 0 HA TYR A 80 20.029 -10.495 19.402 1.00 11.81 H new ATOM 0 HB2 TYR A 80 17.418 -11.732 20.439 1.00 12.72 H new ATOM 0 HB3 TYR A 80 18.806 -12.611 19.830 1.00 12.72 H new ATOM 0 HD1 TYR A 80 21.058 -11.319 21.224 1.00 14.69 H new ATOM 0 HD2 TYR A 80 17.188 -12.357 22.676 1.00 14.92 H new ATOM 0 HE1 TYR A 80 21.978 -11.491 23.577 1.00 16.16 H new ATOM 0 HE2 TYR A 80 18.121 -12.520 25.025 1.00 16.39 H new ATOM 0 HH TYR A 80 19.864 -12.347 26.272 1.00 18.42 H new TER 1179 TYR A 80 HETATM 1180 FE1 SF4 A 81 -6.127 1.281 -1.727 1.00 0.41 FE HETATM 1181 FE2 SF4 A 81 -7.090 2.073 0.645 1.00 0.50 FE HETATM 1182 FE3 SF4 A 81 -4.289 1.621 0.318 1.00 0.47 FE HETATM 1183 FE4 SF4 A 81 -6.072 -0.583 0.399 1.00 0.55 FE HETATM 1184 S1 SF4 A 81 -5.666 0.786 2.100 1.00 0.66 S HETATM 1185 S2 SF4 A 81 -4.393 -0.003 -1.194 1.00 0.64 S HETATM 1186 S3 SF4 A 81 -7.859 0.394 -0.657 1.00 0.48 S HETATM 1187 S4 SF4 A 81 -5.729 3.328 -0.581 1.00 0.48 S HETATM 1188 FE1 SF4 A 82 6.727 2.667 6.577 1.00 0.87 FE HETATM 1189 FE2 SF4 A 82 5.975 4.788 7.971 1.00 0.68 FE HETATM 1190 FE3 SF4 A 82 4.065 2.785 7.368 1.00 0.83 FE HETATM 1191 FE4 SF4 A 82 4.972 4.508 5.393 1.00 0.80 FE HETATM 1192 S1 SF4 A 82 3.823 5.064 7.211 1.00 0.69 S HETATM 1193 S2 SF4 A 82 4.906 2.238 5.387 1.00 0.95 S HETATM 1194 S3 SF4 A 82 7.226 4.782 6.118 1.00 0.85 S HETATM 1195 S4 SF4 A 82 5.948 2.748 8.849 1.00 0.91 S