USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=21 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 2 HIS : no HE2:sc= -1.96 X(o=-2.6,f=-2.9) USER MOD Set 1.2: A 63 SER OG : rot 180:sc= -0.66 USER MOD Set 2.1: A 41 SER OG : rot -91:sc= -2.17! USER MOD Set 2.2: A 44 THR OG1 : rot 180:sc= 0.791 USER MOD Set 3.1: A 27 MET CE :methyl 176:sc= 0 (180deg=-0.00905) USER MOD Set 3.2: A 37 GLN : amide:sc= 0.0964 X(o=0.096,f=-0.33) USER MOD Single : A 1 SER N :NH3+ -149:sc= 0.0937 (180deg=0) USER MOD Single : A 1 SER OG : rot 130:sc= 0.0601 USER MOD Single : A 3 SER OG : rot -121:sc= 0.0296 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 50:sc= 0 USER MOD Single : A 14 THR OG1 : rot 170:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.785! C(o=-0.79!,f=-2.7!) USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 161:sc= -0.173 (180deg=-0.637) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.17 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0.133 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 SER OG : rot -8:sc= 0.982 USER MOD Single : A 76 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 TYR OH : rot 31:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.701 -4.519 10.355 1.00 4.93 N ATOM 2 CA SER A 1 -4.406 -4.887 8.982 1.00 4.66 C ATOM 3 C SER A 1 -3.160 -5.773 8.933 1.00 4.10 C ATOM 4 O SER A 1 -2.082 -5.314 8.558 1.00 4.33 O ATOM 5 CB SER A 1 -4.210 -3.646 8.108 1.00 5.19 C ATOM 6 OG SER A 1 -3.426 -2.652 8.763 1.00 5.78 O ATOM 0 H1 SER A 1 -5.728 -4.401 10.470 1.00 4.93 H new ATOM 0 H2 SER A 1 -4.365 -5.267 10.995 1.00 4.93 H new ATOM 0 H3 SER A 1 -4.222 -3.625 10.585 1.00 4.93 H new ATOM 0 HA SER A 1 -5.256 -5.445 8.588 1.00 4.66 H new ATOM 0 HB2 SER A 1 -3.726 -3.933 7.174 1.00 5.19 H new ATOM 0 HB3 SER A 1 -5.183 -3.228 7.848 1.00 5.19 H new ATOM 0 HG SER A 1 -2.707 -2.357 8.166 1.00 5.78 H new ATOM 12 N HIS A 2 -3.349 -7.026 9.317 1.00 4.20 N ATOM 13 CA HIS A 2 -2.254 -7.981 9.323 1.00 4.19 C ATOM 14 C HIS A 2 -1.301 -7.677 8.164 1.00 3.41 C ATOM 15 O HIS A 2 -1.701 -7.718 7.001 1.00 3.64 O ATOM 16 CB HIS A 2 -2.782 -9.416 9.293 1.00 5.28 C ATOM 17 CG HIS A 2 -4.284 -9.514 9.170 1.00 6.11 C ATOM 18 ND1 HIS A 2 -5.114 -9.717 10.259 1.00 6.46 N ATOM 19 CD2 HIS A 2 -5.095 -9.435 8.077 1.00 7.22 C ATOM 20 CE1 HIS A 2 -6.367 -9.756 9.827 1.00 7.50 C ATOM 21 NE2 HIS A 2 -6.353 -9.583 8.475 1.00 8.01 N ATOM 0 H HIS A 2 -4.245 -7.403 9.627 1.00 4.20 H new ATOM 0 HA HIS A 2 -1.689 -7.883 10.250 1.00 4.19 H new ATOM 0 HB2 HIS A 2 -2.324 -9.944 8.457 1.00 5.28 H new ATOM 0 HB3 HIS A 2 -2.468 -9.927 10.203 1.00 5.28 H new ATOM 0 HD1 HIS A 2 -4.813 -9.819 11.228 1.00 6.46 H new ATOM 0 HD2 HIS A 2 -4.769 -9.278 7.059 1.00 7.22 H new ATOM 0 HE1 HIS A 2 -7.245 -9.900 10.439 1.00 7.50 H new ATOM 29 N SER A 3 -0.061 -7.378 8.521 1.00 2.70 N ATOM 30 CA SER A 3 0.949 -7.067 7.525 1.00 2.01 C ATOM 31 C SER A 3 0.350 -6.188 6.426 1.00 2.03 C ATOM 32 O SER A 3 -0.631 -5.482 6.658 1.00 2.19 O ATOM 33 CB SER A 3 1.539 -8.343 6.921 1.00 2.27 C ATOM 34 OG SER A 3 0.768 -8.819 5.821 1.00 2.77 O ATOM 0 H SER A 3 0.267 -7.345 9.486 1.00 2.70 H new ATOM 0 HA SER A 3 1.756 -6.523 8.016 1.00 2.01 H new ATOM 0 HB2 SER A 3 2.560 -8.150 6.591 1.00 2.27 H new ATOM 0 HB3 SER A 3 1.592 -9.116 7.688 1.00 2.27 H new ATOM 0 HG SER A 3 0.463 -9.732 6.006 1.00 2.77 H new ATOM 40 N VAL A 4 0.963 -6.261 5.254 1.00 2.26 N ATOM 41 CA VAL A 4 0.500 -5.481 4.119 1.00 2.38 C ATOM 42 C VAL A 4 1.322 -5.852 2.882 1.00 2.27 C ATOM 43 O VAL A 4 0.782 -5.951 1.781 1.00 3.49 O ATOM 44 CB VAL A 4 0.561 -3.988 4.450 1.00 2.51 C ATOM 45 CG1 VAL A 4 1.991 -3.557 4.782 1.00 2.52 C ATOM 46 CG2 VAL A 4 -0.013 -3.148 3.306 1.00 3.27 C ATOM 0 H VAL A 4 1.776 -6.848 5.066 1.00 2.26 H new ATOM 0 HA VAL A 4 -0.543 -5.710 3.898 1.00 2.38 H new ATOM 0 HB VAL A 4 -0.054 -3.816 5.333 1.00 2.51 H new ATOM 0 HG11 VAL A 4 2.006 -2.492 5.013 1.00 2.52 H new ATOM 0 HG12 VAL A 4 2.350 -4.120 5.643 1.00 2.52 H new ATOM 0 HG13 VAL A 4 2.638 -3.751 3.926 1.00 2.52 H new ATOM 0 HG21 VAL A 4 0.042 -2.091 3.567 1.00 3.27 H new ATOM 0 HG22 VAL A 4 0.563 -3.328 2.398 1.00 3.27 H new ATOM 0 HG23 VAL A 4 -1.053 -3.426 3.137 1.00 3.27 H new ATOM 56 N LYS A 5 2.612 -6.047 3.105 1.00 1.14 N ATOM 57 CA LYS A 5 3.514 -6.406 2.022 1.00 0.99 C ATOM 58 C LYS A 5 3.174 -5.572 0.785 1.00 0.90 C ATOM 59 O LYS A 5 2.492 -4.553 0.887 1.00 1.14 O ATOM 60 CB LYS A 5 3.480 -7.915 1.775 1.00 1.17 C ATOM 61 CG LYS A 5 4.848 -8.427 1.320 1.00 1.93 C ATOM 62 CD LYS A 5 4.699 -9.547 0.289 1.00 2.72 C ATOM 63 CE LYS A 5 5.854 -10.545 0.395 1.00 2.70 C ATOM 64 NZ LYS A 5 5.910 -11.402 -0.811 1.00 3.62 N ATOM 0 H LYS A 5 3.056 -5.964 4.020 1.00 1.14 H new ATOM 0 HA LYS A 5 4.545 -6.174 2.291 1.00 0.99 H new ATOM 0 HB2 LYS A 5 3.180 -8.430 2.688 1.00 1.17 H new ATOM 0 HB3 LYS A 5 2.731 -8.146 1.018 1.00 1.17 H new ATOM 0 HG2 LYS A 5 5.423 -7.607 0.890 1.00 1.93 H new ATOM 0 HG3 LYS A 5 5.408 -8.792 2.181 1.00 1.93 H new ATOM 0 HD2 LYS A 5 3.752 -10.064 0.442 1.00 2.72 H new ATOM 0 HD3 LYS A 5 4.672 -9.122 -0.714 1.00 2.72 H new ATOM 0 HE2 LYS A 5 6.796 -10.009 0.512 1.00 2.70 H new ATOM 0 HE3 LYS A 5 5.727 -11.164 1.283 1.00 2.70 H new ATOM 0 HZ1 LYS A 5 6.699 -12.074 -0.723 1.00 3.62 H new ATOM 0 HZ2 LYS A 5 5.017 -11.927 -0.905 1.00 3.62 H new ATOM 0 HZ3 LYS A 5 6.053 -10.808 -1.653 1.00 3.62 H new ATOM 78 N ILE A 6 3.665 -6.036 -0.354 1.00 1.05 N ATOM 79 CA ILE A 6 3.422 -5.346 -1.609 1.00 1.11 C ATOM 80 C ILE A 6 2.400 -6.135 -2.431 1.00 0.99 C ATOM 81 O ILE A 6 2.697 -6.574 -3.540 1.00 1.67 O ATOM 82 CB ILE A 6 4.740 -5.093 -2.346 1.00 1.48 C ATOM 83 CG1 ILE A 6 5.637 -4.141 -1.553 1.00 1.75 C ATOM 84 CG2 ILE A 6 4.485 -4.590 -3.768 1.00 1.92 C ATOM 85 CD1 ILE A 6 6.478 -4.906 -0.528 1.00 1.76 C ATOM 0 H ILE A 6 4.230 -6.881 -0.434 1.00 1.05 H new ATOM 0 HA ILE A 6 2.992 -4.361 -1.425 1.00 1.11 H new ATOM 0 HB ILE A 6 5.272 -6.041 -2.431 1.00 1.48 H new ATOM 0 HG12 ILE A 6 6.292 -3.600 -2.236 1.00 1.75 H new ATOM 0 HG13 ILE A 6 5.024 -3.398 -1.044 1.00 1.75 H new ATOM 0 HG21 ILE A 6 5.437 -4.418 -4.269 1.00 1.92 H new ATOM 0 HG22 ILE A 6 3.913 -5.336 -4.321 1.00 1.92 H new ATOM 0 HG23 ILE A 6 3.922 -3.657 -3.729 1.00 1.92 H new ATOM 0 HD11 ILE A 6 7.107 -4.206 0.022 1.00 1.76 H new ATOM 0 HD12 ILE A 6 5.819 -5.426 0.168 1.00 1.76 H new ATOM 0 HD13 ILE A 6 7.108 -5.632 -1.043 1.00 1.76 H new ATOM 97 N TYR A 7 1.218 -6.290 -1.853 1.00 0.79 N ATOM 98 CA TYR A 7 0.150 -7.017 -2.518 1.00 0.60 C ATOM 99 C TYR A 7 -0.784 -6.063 -3.262 1.00 0.50 C ATOM 100 O TYR A 7 -0.672 -4.845 -3.124 1.00 0.58 O ATOM 101 CB TYR A 7 -0.636 -7.719 -1.408 1.00 0.68 C ATOM 102 CG TYR A 7 0.101 -8.902 -0.776 1.00 0.87 C ATOM 103 CD1 TYR A 7 0.635 -9.891 -1.577 1.00 2.18 C ATOM 104 CD2 TYR A 7 0.232 -8.979 0.596 1.00 1.71 C ATOM 105 CE1 TYR A 7 1.328 -11.004 -0.982 1.00 2.36 C ATOM 106 CE2 TYR A 7 0.925 -10.093 1.191 1.00 1.82 C ATOM 107 CZ TYR A 7 1.439 -11.050 0.373 1.00 1.39 C ATOM 108 OH TYR A 7 2.094 -12.100 0.935 1.00 1.67 O ATOM 0 H TYR A 7 0.976 -5.925 -0.932 1.00 0.79 H new ATOM 0 HA TYR A 7 0.559 -7.715 -3.248 1.00 0.60 H new ATOM 0 HB2 TYR A 7 -0.872 -6.994 -0.630 1.00 0.68 H new ATOM 0 HB3 TYR A 7 -1.584 -8.070 -1.815 1.00 0.68 H new ATOM 0 HD1 TYR A 7 0.533 -9.830 -2.650 1.00 2.18 H new ATOM 0 HD2 TYR A 7 -0.185 -8.205 1.223 1.00 1.71 H new ATOM 0 HE1 TYR A 7 1.750 -11.785 -1.598 1.00 2.36 H new ATOM 0 HE2 TYR A 7 1.034 -10.166 2.263 1.00 1.82 H new ATOM 0 HH TYR A 7 2.097 -12.000 1.910 1.00 1.67 H new ATOM 118 N ASP A 8 -1.685 -6.650 -4.037 1.00 0.41 N ATOM 119 CA ASP A 8 -2.639 -5.866 -4.803 1.00 0.40 C ATOM 120 C ASP A 8 -3.841 -5.527 -3.920 1.00 0.50 C ATOM 121 O ASP A 8 -4.986 -5.656 -4.349 1.00 0.67 O ATOM 122 CB ASP A 8 -3.148 -6.649 -6.014 1.00 0.49 C ATOM 123 CG ASP A 8 -4.110 -7.793 -5.688 1.00 0.93 C ATOM 124 OD1 ASP A 8 -3.614 -8.825 -5.187 1.00 1.65 O ATOM 125 OD2 ASP A 8 -5.319 -7.609 -5.946 1.00 2.24 O ATOM 0 H ASP A 8 -1.774 -7.660 -4.151 1.00 0.41 H new ATOM 0 HA ASP A 8 -2.135 -4.961 -5.144 1.00 0.40 H new ATOM 0 HB2 ASP A 8 -3.648 -5.956 -6.691 1.00 0.49 H new ATOM 0 HB3 ASP A 8 -2.291 -7.057 -6.550 1.00 0.49 H new ATOM 130 N THR A 9 -3.539 -5.101 -2.703 1.00 0.57 N ATOM 131 CA THR A 9 -4.581 -4.742 -1.755 1.00 0.73 C ATOM 132 C THR A 9 -4.987 -3.278 -1.938 1.00 0.63 C ATOM 133 O THR A 9 -4.376 -2.384 -1.357 1.00 0.68 O ATOM 134 CB THR A 9 -4.070 -5.060 -0.348 1.00 0.94 C ATOM 135 OG1 THR A 9 -5.001 -4.409 0.513 1.00 1.26 O ATOM 136 CG2 THR A 9 -2.737 -4.376 -0.041 1.00 0.98 C ATOM 0 H THR A 9 -2.588 -4.996 -2.351 1.00 0.57 H new ATOM 0 HA THR A 9 -5.488 -5.322 -1.926 1.00 0.73 H new ATOM 0 HB THR A 9 -3.958 -6.139 -0.237 1.00 0.94 H new ATOM 0 HG1 THR A 9 -5.914 -4.649 0.249 1.00 1.26 H new ATOM 0 HG21 THR A 9 -2.419 -4.635 0.969 1.00 0.98 H new ATOM 0 HG22 THR A 9 -1.984 -4.710 -0.755 1.00 0.98 H new ATOM 0 HG23 THR A 9 -2.856 -3.295 -0.118 1.00 0.98 H new ATOM 144 N CYS A 10 -6.017 -3.080 -2.749 1.00 0.58 N ATOM 145 CA CYS A 10 -6.513 -1.741 -3.015 1.00 0.49 C ATOM 146 C CYS A 10 -7.955 -1.853 -3.514 1.00 0.59 C ATOM 147 O CYS A 10 -8.294 -2.787 -4.239 1.00 0.81 O ATOM 148 CB CYS A 10 -5.621 -0.995 -4.010 1.00 0.34 C ATOM 149 SG CYS A 10 -5.796 0.826 -3.982 1.00 0.37 S ATOM 0 H CYS A 10 -6.521 -3.825 -3.230 1.00 0.58 H new ATOM 0 HA CYS A 10 -6.492 -1.154 -2.097 1.00 0.49 H new ATOM 0 HB2 CYS A 10 -4.581 -1.249 -3.805 1.00 0.34 H new ATOM 0 HB3 CYS A 10 -5.845 -1.352 -5.015 1.00 0.34 H new ATOM 154 N ILE A 11 -8.764 -0.887 -3.106 1.00 0.62 N ATOM 155 CA ILE A 11 -10.162 -0.865 -3.504 1.00 0.73 C ATOM 156 C ILE A 11 -10.432 0.391 -4.335 1.00 0.64 C ATOM 157 O ILE A 11 -11.210 0.353 -5.287 1.00 0.80 O ATOM 158 CB ILE A 11 -11.069 -0.997 -2.278 1.00 0.94 C ATOM 159 CG1 ILE A 11 -10.856 0.168 -1.309 1.00 1.11 C ATOM 160 CG2 ILE A 11 -10.874 -2.352 -1.595 1.00 0.93 C ATOM 161 CD1 ILE A 11 -12.051 1.124 -1.329 1.00 1.36 C ATOM 0 H ILE A 11 -8.479 -0.114 -2.504 1.00 0.62 H new ATOM 0 HA ILE A 11 -10.392 -1.722 -4.137 1.00 0.73 H new ATOM 0 HB ILE A 11 -12.105 -0.951 -2.614 1.00 0.94 H new ATOM 0 HG12 ILE A 11 -10.710 -0.216 -0.299 1.00 1.11 H new ATOM 0 HG13 ILE A 11 -9.949 0.709 -1.579 1.00 1.11 H new ATOM 0 HG21 ILE A 11 -11.530 -2.420 -0.727 1.00 0.93 H new ATOM 0 HG22 ILE A 11 -11.116 -3.151 -2.296 1.00 0.93 H new ATOM 0 HG23 ILE A 11 -9.837 -2.452 -1.275 1.00 0.93 H new ATOM 0 HD11 ILE A 11 -11.874 1.943 -0.632 1.00 1.36 H new ATOM 0 HD12 ILE A 11 -12.179 1.525 -2.334 1.00 1.36 H new ATOM 0 HD13 ILE A 11 -12.952 0.586 -1.035 1.00 1.36 H new ATOM 173 N GLY A 12 -9.774 1.473 -3.947 1.00 0.64 N ATOM 174 CA GLY A 12 -9.934 2.737 -4.645 1.00 0.70 C ATOM 175 C GLY A 12 -9.628 3.916 -3.720 1.00 1.02 C ATOM 176 O GLY A 12 -9.307 5.009 -4.185 1.00 2.00 O ATOM 0 H GLY A 12 -9.129 1.501 -3.158 1.00 0.64 H new ATOM 0 HA2 GLY A 12 -9.270 2.766 -5.509 1.00 0.70 H new ATOM 0 HA3 GLY A 12 -10.953 2.821 -5.023 1.00 0.70 H new ATOM 180 N CYS A 13 -9.738 3.656 -2.425 1.00 0.74 N ATOM 181 CA CYS A 13 -9.477 4.682 -1.430 1.00 0.93 C ATOM 182 C CYS A 13 -8.043 5.182 -1.620 1.00 1.08 C ATOM 183 O CYS A 13 -7.284 4.617 -2.405 1.00 1.35 O ATOM 184 CB CYS A 13 -9.719 4.168 -0.010 1.00 1.05 C ATOM 185 SG CYS A 13 -8.242 4.174 1.071 1.00 1.08 S ATOM 0 H CYS A 13 -10.005 2.749 -2.042 1.00 0.74 H new ATOM 0 HA CYS A 13 -10.171 5.511 -1.568 1.00 0.93 H new ATOM 0 HB2 CYS A 13 -10.494 4.777 0.455 1.00 1.05 H new ATOM 0 HB3 CYS A 13 -10.105 3.150 -0.068 1.00 1.05 H new ATOM 190 N THR A 14 -7.716 6.236 -0.887 1.00 1.31 N ATOM 191 CA THR A 14 -6.387 6.818 -0.964 1.00 1.62 C ATOM 192 C THR A 14 -5.595 6.511 0.310 1.00 1.80 C ATOM 193 O THR A 14 -4.367 6.469 0.286 1.00 3.36 O ATOM 194 CB THR A 14 -6.541 8.315 -1.238 1.00 1.97 C ATOM 195 OG1 THR A 14 -5.206 8.771 -1.438 1.00 3.52 O ATOM 196 CG2 THR A 14 -7.020 9.089 -0.008 1.00 2.74 C ATOM 0 H THR A 14 -8.349 6.702 -0.237 1.00 1.31 H new ATOM 0 HA THR A 14 -5.811 6.382 -1.780 1.00 1.62 H new ATOM 0 HB THR A 14 -7.245 8.463 -2.057 1.00 1.97 H new ATOM 0 HG1 THR A 14 -5.222 9.690 -1.778 1.00 3.52 H new ATOM 0 HG21 THR A 14 -7.113 10.146 -0.257 1.00 2.74 H new ATOM 0 HG22 THR A 14 -7.989 8.704 0.309 1.00 2.74 H new ATOM 0 HG23 THR A 14 -6.300 8.968 0.801 1.00 2.74 H new ATOM 204 N GLN A 15 -6.333 6.305 1.391 1.00 0.93 N ATOM 205 CA GLN A 15 -5.715 6.004 2.671 1.00 0.90 C ATOM 206 C GLN A 15 -4.498 5.098 2.473 1.00 0.95 C ATOM 207 O GLN A 15 -4.454 4.309 1.531 1.00 2.12 O ATOM 208 CB GLN A 15 -6.723 5.366 3.630 1.00 0.98 C ATOM 209 CG GLN A 15 -6.536 3.849 3.694 1.00 0.89 C ATOM 210 CD GLN A 15 -7.772 3.168 4.282 1.00 1.06 C ATOM 211 OE1 GLN A 15 -8.815 3.773 4.474 1.00 1.28 O ATOM 212 NE2 GLN A 15 -7.601 1.877 4.555 1.00 1.04 N ATOM 0 H GLN A 15 -7.352 6.341 1.407 1.00 0.93 H new ATOM 0 HA GLN A 15 -5.378 6.939 3.119 1.00 0.90 H new ATOM 0 HB2 GLN A 15 -6.603 5.793 4.626 1.00 0.98 H new ATOM 0 HB3 GLN A 15 -7.737 5.597 3.304 1.00 0.98 H new ATOM 0 HG2 GLN A 15 -6.344 3.460 2.694 1.00 0.89 H new ATOM 0 HG3 GLN A 15 -5.663 3.612 4.301 1.00 0.89 H new ATOM 0 HE21 GLN A 15 -6.702 1.431 4.370 1.00 1.04 H new ATOM 0 HE22 GLN A 15 -8.369 1.333 4.949 1.00 1.04 H new ATOM 221 N CYS A 16 -3.541 5.242 3.377 1.00 1.01 N ATOM 222 CA CYS A 16 -2.326 4.448 3.314 1.00 0.77 C ATOM 223 C CYS A 16 -1.336 5.156 2.388 1.00 0.75 C ATOM 224 O CYS A 16 -0.171 5.334 2.740 1.00 1.11 O ATOM 225 CB CYS A 16 -2.611 3.015 2.857 1.00 0.72 C ATOM 226 SG CYS A 16 -2.226 2.680 1.100 1.00 0.82 S ATOM 0 H CYS A 16 -3.582 5.897 4.158 1.00 1.01 H new ATOM 0 HA CYS A 16 -1.892 4.363 4.310 1.00 0.77 H new ATOM 0 HB2 CYS A 16 -2.035 2.329 3.478 1.00 0.72 H new ATOM 0 HB3 CYS A 16 -3.664 2.795 3.032 1.00 0.72 H new ATOM 231 N VAL A 17 -1.835 5.540 1.223 1.00 0.70 N ATOM 232 CA VAL A 17 -1.009 6.224 0.243 1.00 0.77 C ATOM 233 C VAL A 17 -0.844 7.688 0.656 1.00 0.87 C ATOM 234 O VAL A 17 -0.088 8.432 0.032 1.00 1.18 O ATOM 235 CB VAL A 17 -1.609 6.062 -1.154 1.00 0.83 C ATOM 236 CG1 VAL A 17 -0.610 6.483 -2.233 1.00 1.09 C ATOM 237 CG2 VAL A 17 -2.089 4.627 -1.381 1.00 1.02 C ATOM 0 H VAL A 17 -2.802 5.390 0.935 1.00 0.70 H new ATOM 0 HA VAL A 17 -0.014 5.781 0.207 1.00 0.77 H new ATOM 0 HB VAL A 17 -2.475 6.720 -1.225 1.00 0.83 H new ATOM 0 HG11 VAL A 17 -1.063 6.358 -3.217 1.00 1.09 H new ATOM 0 HG12 VAL A 17 -0.338 7.529 -2.089 1.00 1.09 H new ATOM 0 HG13 VAL A 17 0.284 5.863 -2.163 1.00 1.09 H new ATOM 0 HG21 VAL A 17 -2.511 4.539 -2.382 1.00 1.02 H new ATOM 0 HG22 VAL A 17 -1.247 3.942 -1.281 1.00 1.02 H new ATOM 0 HG23 VAL A 17 -2.851 4.377 -0.642 1.00 1.02 H new ATOM 247 N ARG A 18 -1.563 8.059 1.705 1.00 0.79 N ATOM 248 CA ARG A 18 -1.506 9.421 2.209 1.00 0.89 C ATOM 249 C ARG A 18 -0.946 9.438 3.632 1.00 0.69 C ATOM 250 O ARG A 18 0.005 10.163 3.920 1.00 0.62 O ATOM 251 CB ARG A 18 -2.893 10.068 2.205 1.00 1.25 C ATOM 252 CG ARG A 18 -2.929 11.283 1.276 1.00 1.52 C ATOM 253 CD ARG A 18 -2.801 10.858 -0.187 1.00 1.88 C ATOM 254 NE ARG A 18 -1.799 11.704 -0.874 1.00 2.07 N ATOM 255 CZ ARG A 18 -2.042 12.944 -1.319 1.00 2.50 C ATOM 256 NH1 ARG A 18 -3.253 13.491 -1.153 1.00 3.30 N ATOM 257 NH2 ARG A 18 -1.072 13.637 -1.930 1.00 2.74 N ATOM 0 H ARG A 18 -2.189 7.440 2.220 1.00 0.79 H new ATOM 0 HA ARG A 18 -0.850 9.991 1.551 1.00 0.89 H new ATOM 0 HB2 ARG A 18 -3.637 9.339 1.885 1.00 1.25 H new ATOM 0 HB3 ARG A 18 -3.159 10.372 3.217 1.00 1.25 H new ATOM 0 HG2 ARG A 18 -3.862 11.828 1.420 1.00 1.52 H new ATOM 0 HG3 ARG A 18 -2.119 11.965 1.532 1.00 1.52 H new ATOM 0 HD2 ARG A 18 -2.506 9.810 -0.245 1.00 1.88 H new ATOM 0 HD3 ARG A 18 -3.766 10.946 -0.686 1.00 1.88 H new ATOM 0 HE ARG A 18 -0.865 11.319 -1.017 1.00 2.07 H new ATOM 0 HH11 ARG A 18 -3.991 12.963 -0.687 1.00 3.30 H new ATOM 0 HH12 ARG A 18 -3.437 14.435 -1.492 1.00 3.30 H new ATOM 0 HH21 ARG A 18 -0.149 13.220 -2.056 1.00 2.74 H new ATOM 0 HH22 ARG A 18 -1.256 14.581 -2.269 1.00 2.74 H new ATOM 271 N ALA A 19 -1.559 8.630 4.484 1.00 0.80 N ATOM 272 CA ALA A 19 -1.134 8.543 5.872 1.00 0.92 C ATOM 273 C ALA A 19 0.395 8.579 5.934 1.00 1.08 C ATOM 274 O ALA A 19 0.971 9.424 6.619 1.00 2.65 O ATOM 275 CB ALA A 19 -1.712 7.276 6.505 1.00 0.98 C ATOM 0 H ALA A 19 -2.347 8.029 4.241 1.00 0.80 H new ATOM 0 HA ALA A 19 -1.509 9.393 6.443 1.00 0.92 H new ATOM 0 HB1 ALA A 19 -1.393 7.211 7.545 1.00 0.98 H new ATOM 0 HB2 ALA A 19 -2.801 7.311 6.460 1.00 0.98 H new ATOM 0 HB3 ALA A 19 -1.355 6.402 5.961 1.00 0.98 H new ATOM 281 N CYS A 20 1.008 7.654 5.211 1.00 1.07 N ATOM 282 CA CYS A 20 2.457 7.570 5.176 1.00 0.86 C ATOM 283 C CYS A 20 3.019 8.991 5.086 1.00 1.03 C ATOM 284 O CYS A 20 2.827 9.676 4.084 1.00 1.16 O ATOM 285 CB CYS A 20 2.946 6.691 4.024 1.00 0.61 C ATOM 286 SG CYS A 20 4.742 6.343 4.032 1.00 0.66 S ATOM 0 H CYS A 20 0.527 6.956 4.644 1.00 1.07 H new ATOM 0 HA CYS A 20 2.817 7.094 6.088 1.00 0.86 H new ATOM 0 HB2 CYS A 20 2.407 5.744 4.054 1.00 0.61 H new ATOM 0 HB3 CYS A 20 2.688 7.175 3.082 1.00 0.61 H new ATOM 291 N PRO A 21 3.720 9.402 6.177 1.00 1.12 N ATOM 292 CA PRO A 21 4.310 10.729 6.231 1.00 1.35 C ATOM 293 C PRO A 21 5.562 10.808 5.355 1.00 1.33 C ATOM 294 O PRO A 21 5.676 11.694 4.509 1.00 1.66 O ATOM 295 CB PRO A 21 4.601 10.970 7.704 1.00 1.49 C ATOM 296 CG PRO A 21 4.595 9.599 8.360 1.00 1.32 C ATOM 297 CD PRO A 21 3.967 8.617 7.383 1.00 1.09 C ATOM 0 HA PRO A 21 3.648 11.500 5.837 1.00 1.35 H new ATOM 0 HB2 PRO A 21 5.565 11.462 7.836 1.00 1.49 H new ATOM 0 HB3 PRO A 21 3.848 11.620 8.150 1.00 1.49 H new ATOM 0 HG2 PRO A 21 5.610 9.291 8.611 1.00 1.32 H new ATOM 0 HG3 PRO A 21 4.030 9.624 9.292 1.00 1.32 H new ATOM 0 HD2 PRO A 21 4.634 7.779 7.180 1.00 1.09 H new ATOM 0 HD3 PRO A 21 3.042 8.200 7.780 1.00 1.09 H new ATOM 305 N LEU A 22 6.469 9.870 5.587 1.00 1.16 N ATOM 306 CA LEU A 22 7.707 9.823 4.828 1.00 1.25 C ATOM 307 C LEU A 22 7.403 10.063 3.348 1.00 1.40 C ATOM 308 O LEU A 22 7.371 11.205 2.894 1.00 2.37 O ATOM 309 CB LEU A 22 8.451 8.514 5.099 1.00 1.10 C ATOM 310 CG LEU A 22 9.227 8.444 6.415 1.00 1.07 C ATOM 311 CD1 LEU A 22 8.914 7.148 7.167 1.00 1.41 C ATOM 312 CD2 LEU A 22 10.728 8.620 6.177 1.00 1.39 C ATOM 0 H LEU A 22 6.371 9.137 6.290 1.00 1.16 H new ATOM 0 HA LEU A 22 8.381 10.618 5.148 1.00 1.25 H new ATOM 0 HB2 LEU A 22 7.728 7.698 5.083 1.00 1.10 H new ATOM 0 HB3 LEU A 22 9.148 8.339 4.279 1.00 1.10 H new ATOM 0 HG LEU A 22 8.903 9.270 7.047 1.00 1.07 H new ATOM 0 HD11 LEU A 22 9.478 7.123 8.099 1.00 1.41 H new ATOM 0 HD12 LEU A 22 7.847 7.104 7.387 1.00 1.41 H new ATOM 0 HD13 LEU A 22 9.193 6.293 6.551 1.00 1.41 H new ATOM 0 HD21 LEU A 22 11.256 8.566 7.129 1.00 1.39 H new ATOM 0 HD22 LEU A 22 11.087 7.830 5.518 1.00 1.39 H new ATOM 0 HD23 LEU A 22 10.912 9.590 5.715 1.00 1.39 H new ATOM 324 N ASP A 23 7.186 8.966 2.636 1.00 1.07 N ATOM 325 CA ASP A 23 6.886 9.043 1.216 1.00 1.28 C ATOM 326 C ASP A 23 6.926 7.636 0.614 1.00 1.12 C ATOM 327 O ASP A 23 7.608 7.404 -0.383 1.00 1.41 O ATOM 328 CB ASP A 23 7.918 9.901 0.480 1.00 1.76 C ATOM 329 CG ASP A 23 9.353 9.769 0.993 1.00 3.68 C ATOM 330 OD1 ASP A 23 9.939 8.688 0.766 1.00 4.89 O ATOM 331 OD2 ASP A 23 9.832 10.750 1.600 1.00 4.67 O ATOM 0 H ASP A 23 7.212 8.020 3.016 1.00 1.07 H new ATOM 0 HA ASP A 23 5.899 9.491 1.104 1.00 1.28 H new ATOM 0 HB2 ASP A 23 7.900 9.636 -0.577 1.00 1.76 H new ATOM 0 HB3 ASP A 23 7.617 10.946 0.552 1.00 1.76 H new ATOM 336 N VAL A 24 6.186 6.737 1.245 1.00 0.98 N ATOM 337 CA VAL A 24 6.128 5.360 0.784 1.00 1.12 C ATOM 338 C VAL A 24 4.749 5.086 0.181 1.00 1.40 C ATOM 339 O VAL A 24 3.853 5.925 0.265 1.00 3.22 O ATOM 340 CB VAL A 24 6.478 4.409 1.930 1.00 1.10 C ATOM 341 CG1 VAL A 24 6.719 2.990 1.411 1.00 1.52 C ATOM 342 CG2 VAL A 24 7.690 4.919 2.713 1.00 1.75 C ATOM 0 H VAL A 24 5.622 6.935 2.071 1.00 0.98 H new ATOM 0 HA VAL A 24 6.866 5.189 0.000 1.00 1.12 H new ATOM 0 HB VAL A 24 5.627 4.377 2.611 1.00 1.10 H new ATOM 0 HG11 VAL A 24 6.966 2.334 2.246 1.00 1.52 H new ATOM 0 HG12 VAL A 24 5.818 2.625 0.917 1.00 1.52 H new ATOM 0 HG13 VAL A 24 7.545 2.998 0.699 1.00 1.52 H new ATOM 0 HG21 VAL A 24 7.919 4.225 3.522 1.00 1.75 H new ATOM 0 HG22 VAL A 24 8.549 4.994 2.046 1.00 1.75 H new ATOM 0 HG23 VAL A 24 7.467 5.901 3.129 1.00 1.75 H new ATOM 352 N LEU A 25 4.621 3.909 -0.414 1.00 0.94 N ATOM 353 CA LEU A 25 3.366 3.515 -1.030 1.00 0.83 C ATOM 354 C LEU A 25 3.110 4.387 -2.260 1.00 0.76 C ATOM 355 O LEU A 25 2.418 5.400 -2.174 1.00 0.85 O ATOM 356 CB LEU A 25 2.231 3.549 -0.005 1.00 0.81 C ATOM 357 CG LEU A 25 2.489 2.806 1.309 1.00 0.74 C ATOM 358 CD1 LEU A 25 2.652 3.787 2.470 1.00 1.00 C ATOM 359 CD2 LEU A 25 1.393 1.774 1.579 1.00 0.85 C ATOM 0 H LEU A 25 5.366 3.216 -0.482 1.00 0.94 H new ATOM 0 HA LEU A 25 3.420 2.483 -1.376 1.00 0.83 H new ATOM 0 HB2 LEU A 25 2.009 4.591 0.227 1.00 0.81 H new ATOM 0 HB3 LEU A 25 1.338 3.129 -0.468 1.00 0.81 H new ATOM 0 HG LEU A 25 3.428 2.261 1.215 1.00 0.74 H new ATOM 0 HD11 LEU A 25 2.834 3.234 3.391 1.00 1.00 H new ATOM 0 HD12 LEU A 25 3.495 4.449 2.272 1.00 1.00 H new ATOM 0 HD13 LEU A 25 1.743 4.379 2.576 1.00 1.00 H new ATOM 0 HD21 LEU A 25 1.600 1.260 2.518 1.00 0.85 H new ATOM 0 HD22 LEU A 25 0.428 2.277 1.646 1.00 0.85 H new ATOM 0 HD23 LEU A 25 1.369 1.048 0.766 1.00 0.85 H new ATOM 371 N GLU A 26 3.682 3.962 -3.377 1.00 0.72 N ATOM 372 CA GLU A 26 3.526 4.692 -4.623 1.00 0.70 C ATOM 373 C GLU A 26 2.629 3.911 -5.586 1.00 0.62 C ATOM 374 O GLU A 26 1.880 3.030 -5.167 1.00 0.60 O ATOM 375 CB GLU A 26 4.885 4.990 -5.259 1.00 0.82 C ATOM 376 CG GLU A 26 5.866 5.543 -4.223 1.00 0.96 C ATOM 377 CD GLU A 26 6.891 6.471 -4.878 1.00 1.75 C ATOM 378 OE1 GLU A 26 7.571 5.994 -5.813 1.00 3.32 O ATOM 379 OE2 GLU A 26 6.971 7.634 -4.429 1.00 1.79 O ATOM 0 H GLU A 26 4.255 3.121 -3.445 1.00 0.72 H new ATOM 0 HA GLU A 26 3.048 5.647 -4.405 1.00 0.70 H new ATOM 0 HB2 GLU A 26 5.291 4.080 -5.700 1.00 0.82 H new ATOM 0 HB3 GLU A 26 4.762 5.709 -6.069 1.00 0.82 H new ATOM 0 HG2 GLU A 26 5.319 6.086 -3.453 1.00 0.96 H new ATOM 0 HG3 GLU A 26 6.380 4.719 -3.728 1.00 0.96 H new ATOM 386 N MET A 27 2.735 4.263 -6.859 1.00 0.74 N ATOM 387 CA MET A 27 1.944 3.606 -7.885 1.00 0.69 C ATOM 388 C MET A 27 2.713 2.439 -8.509 1.00 0.62 C ATOM 389 O MET A 27 3.895 2.570 -8.827 1.00 0.68 O ATOM 390 CB MET A 27 1.578 4.617 -8.974 1.00 0.82 C ATOM 391 CG MET A 27 2.814 5.384 -9.447 1.00 1.39 C ATOM 392 SD MET A 27 2.835 5.470 -11.230 1.00 2.04 S ATOM 393 CE MET A 27 1.508 6.633 -11.500 1.00 2.75 C ATOM 0 H MET A 27 3.357 4.995 -7.203 1.00 0.74 H new ATOM 0 HA MET A 27 1.039 3.213 -7.422 1.00 0.69 H new ATOM 0 HB2 MET A 27 1.122 4.099 -9.818 1.00 0.82 H new ATOM 0 HB3 MET A 27 0.836 5.317 -8.591 1.00 0.82 H new ATOM 0 HG2 MET A 27 2.811 6.390 -9.026 1.00 1.39 H new ATOM 0 HG3 MET A 27 3.717 4.891 -9.088 1.00 1.39 H new ATOM 0 HE1 MET A 27 1.431 6.857 -12.564 1.00 2.75 H new ATOM 0 HE2 MET A 27 0.570 6.202 -11.151 1.00 2.75 H new ATOM 0 HE3 MET A 27 1.712 7.552 -10.950 1.00 2.75 H new ATOM 403 N VAL A 28 2.013 1.326 -8.665 1.00 0.57 N ATOM 404 CA VAL A 28 2.615 0.138 -9.245 1.00 0.57 C ATOM 405 C VAL A 28 1.702 -0.407 -10.345 1.00 0.54 C ATOM 406 O VAL A 28 0.527 -0.048 -10.416 1.00 0.48 O ATOM 407 CB VAL A 28 2.908 -0.888 -8.148 1.00 0.53 C ATOM 408 CG1 VAL A 28 3.752 -0.271 -7.030 1.00 0.82 C ATOM 409 CG2 VAL A 28 1.613 -1.483 -7.593 1.00 0.58 C ATOM 0 H VAL A 28 1.034 1.221 -8.400 1.00 0.57 H new ATOM 0 HA VAL A 28 3.571 0.382 -9.708 1.00 0.57 H new ATOM 0 HB VAL A 28 3.484 -1.699 -8.594 1.00 0.53 H new ATOM 0 HG11 VAL A 28 3.946 -1.022 -6.264 1.00 0.82 H new ATOM 0 HG12 VAL A 28 4.698 0.081 -7.441 1.00 0.82 H new ATOM 0 HG13 VAL A 28 3.214 0.568 -6.589 1.00 0.82 H new ATOM 0 HG21 VAL A 28 1.850 -2.209 -6.815 1.00 0.58 H new ATOM 0 HG22 VAL A 28 0.998 -0.688 -7.172 1.00 0.58 H new ATOM 0 HG23 VAL A 28 1.066 -1.977 -8.396 1.00 0.58 H new ATOM 419 N PRO A 29 2.292 -1.288 -11.197 1.00 0.64 N ATOM 420 CA PRO A 29 1.544 -1.886 -12.290 1.00 0.66 C ATOM 421 C PRO A 29 0.591 -2.967 -11.776 1.00 0.58 C ATOM 422 O PRO A 29 1.033 -4.003 -11.280 1.00 0.60 O ATOM 423 CB PRO A 29 2.600 -2.427 -13.240 1.00 0.80 C ATOM 424 CG PRO A 29 3.880 -2.526 -12.425 1.00 0.84 C ATOM 425 CD PRO A 29 3.680 -1.736 -11.143 1.00 0.74 C ATOM 0 HA PRO A 29 0.899 -1.170 -12.799 1.00 0.66 H new ATOM 0 HB2 PRO A 29 2.310 -3.402 -13.632 1.00 0.80 H new ATOM 0 HB3 PRO A 29 2.732 -1.765 -14.096 1.00 0.80 H new ATOM 0 HG2 PRO A 29 4.109 -3.568 -12.199 1.00 0.84 H new ATOM 0 HG3 PRO A 29 4.724 -2.129 -12.990 1.00 0.84 H new ATOM 0 HD2 PRO A 29 3.863 -2.354 -10.264 1.00 0.74 H new ATOM 0 HD3 PRO A 29 4.367 -0.892 -11.087 1.00 0.74 H new ATOM 433 N TRP A 30 -0.697 -2.689 -11.912 1.00 0.53 N ATOM 434 CA TRP A 30 -1.716 -3.626 -11.468 1.00 0.49 C ATOM 435 C TRP A 30 -2.712 -3.819 -12.612 1.00 0.63 C ATOM 436 O TRP A 30 -2.630 -3.137 -13.633 1.00 1.14 O ATOM 437 CB TRP A 30 -2.376 -3.144 -10.175 1.00 0.39 C ATOM 438 CG TRP A 30 -3.478 -4.070 -9.656 1.00 0.40 C ATOM 439 CD1 TRP A 30 -4.774 -3.785 -9.467 1.00 0.44 C ATOM 440 CD2 TRP A 30 -3.328 -5.451 -9.267 1.00 0.41 C ATOM 441 NE1 TRP A 30 -5.467 -4.877 -8.986 1.00 0.48 N ATOM 442 CE2 TRP A 30 -4.559 -5.922 -8.860 1.00 0.47 C ATOM 443 CE3 TRP A 30 -2.189 -6.275 -9.259 1.00 0.41 C ATOM 444 CZ2 TRP A 30 -4.771 -7.234 -8.415 1.00 0.53 C ATOM 445 CZ3 TRP A 30 -2.417 -7.582 -8.812 1.00 0.47 C ATOM 446 CH2 TRP A 30 -3.650 -8.072 -8.398 1.00 0.53 C ATOM 0 H TRP A 30 -1.059 -1.829 -12.323 1.00 0.53 H new ATOM 0 HA TRP A 30 -1.273 -4.592 -11.227 1.00 0.49 H new ATOM 0 HB2 TRP A 30 -1.611 -3.040 -9.406 1.00 0.39 H new ATOM 0 HB3 TRP A 30 -2.797 -2.153 -10.342 1.00 0.39 H new ATOM 0 HD1 TRP A 30 -5.220 -2.822 -9.666 1.00 0.44 H new ATOM 0 HE1 TRP A 30 -6.462 -4.911 -8.764 1.00 0.48 H new ATOM 0 HE3 TRP A 30 -1.216 -5.927 -9.573 1.00 0.41 H new ATOM 0 HZ2 TRP A 30 -5.745 -7.579 -8.102 1.00 0.53 H new ATOM 0 HZ3 TRP A 30 -1.575 -8.258 -8.787 1.00 0.47 H new ATOM 0 HH2 TRP A 30 -3.743 -9.095 -8.065 1.00 0.53 H new ATOM 457 N ASP A 31 -3.630 -4.751 -12.403 1.00 0.83 N ATOM 458 CA ASP A 31 -4.642 -5.042 -13.406 1.00 0.93 C ATOM 459 C ASP A 31 -5.988 -5.264 -12.714 1.00 1.12 C ATOM 460 O ASP A 31 -6.569 -6.345 -12.808 1.00 2.06 O ATOM 461 CB ASP A 31 -4.296 -6.313 -14.184 1.00 0.87 C ATOM 462 CG ASP A 31 -4.784 -6.336 -15.634 1.00 1.02 C ATOM 463 OD1 ASP A 31 -5.035 -5.232 -16.166 1.00 1.70 O ATOM 464 OD2 ASP A 31 -4.895 -7.455 -16.178 1.00 2.34 O ATOM 0 H ASP A 31 -3.695 -5.314 -11.555 1.00 0.83 H new ATOM 0 HA ASP A 31 -4.688 -4.198 -14.095 1.00 0.93 H new ATOM 0 HB2 ASP A 31 -3.214 -6.441 -14.179 1.00 0.87 H new ATOM 0 HB3 ASP A 31 -4.721 -7.169 -13.660 1.00 0.87 H new ATOM 469 N GLY A 32 -6.448 -4.222 -12.035 1.00 0.68 N ATOM 470 CA GLY A 32 -7.716 -4.290 -11.329 1.00 0.71 C ATOM 471 C GLY A 32 -8.310 -2.894 -11.135 1.00 0.75 C ATOM 472 O GLY A 32 -9.529 -2.727 -11.140 1.00 0.82 O ATOM 0 H GLY A 32 -5.965 -3.327 -11.959 1.00 0.68 H new ATOM 0 HA2 GLY A 32 -8.415 -4.912 -11.888 1.00 0.71 H new ATOM 0 HA3 GLY A 32 -7.571 -4.766 -10.359 1.00 0.71 H new ATOM 476 N CYS A 33 -7.421 -1.926 -10.967 1.00 0.75 N ATOM 477 CA CYS A 33 -7.842 -0.549 -10.771 1.00 0.82 C ATOM 478 C CYS A 33 -8.276 0.018 -12.125 1.00 0.86 C ATOM 479 O CYS A 33 -8.016 -0.583 -13.165 1.00 0.88 O ATOM 480 CB CYS A 33 -6.740 0.294 -10.126 1.00 0.84 C ATOM 481 SG CYS A 33 -7.256 0.823 -8.452 1.00 1.06 S ATOM 0 H CYS A 33 -6.411 -2.068 -10.963 1.00 0.75 H new ATOM 0 HA CYS A 33 -8.683 -0.519 -10.079 1.00 0.82 H new ATOM 0 HB2 CYS A 33 -5.817 -0.283 -10.066 1.00 0.84 H new ATOM 0 HB3 CYS A 33 -6.530 1.167 -10.744 1.00 0.84 H new ATOM 0 HG CYS A 33 -6.313 1.536 -7.912 1.00 1.06 H new ATOM 487 N LYS A 34 -8.929 1.169 -12.066 1.00 0.89 N ATOM 488 CA LYS A 34 -9.402 1.824 -13.274 1.00 0.96 C ATOM 489 C LYS A 34 -8.202 2.213 -14.140 1.00 0.93 C ATOM 490 O LYS A 34 -8.323 2.332 -15.359 1.00 0.99 O ATOM 491 CB LYS A 34 -10.314 3.001 -12.924 1.00 1.03 C ATOM 492 CG LYS A 34 -11.572 2.998 -13.795 1.00 1.09 C ATOM 493 CD LYS A 34 -11.307 3.674 -15.142 1.00 1.98 C ATOM 494 CE LYS A 34 -11.711 5.148 -15.104 1.00 2.63 C ATOM 495 NZ LYS A 34 -10.681 5.950 -14.409 1.00 3.95 N ATOM 0 H LYS A 34 -9.142 1.665 -11.201 1.00 0.89 H new ATOM 0 HA LYS A 34 -10.014 1.141 -13.863 1.00 0.96 H new ATOM 0 HB2 LYS A 34 -10.595 2.947 -11.872 1.00 1.03 H new ATOM 0 HB3 LYS A 34 -9.774 3.938 -13.062 1.00 1.03 H new ATOM 0 HG2 LYS A 34 -11.904 1.973 -13.958 1.00 1.09 H new ATOM 0 HG3 LYS A 34 -12.379 3.516 -13.277 1.00 1.09 H new ATOM 0 HD2 LYS A 34 -10.250 3.589 -15.394 1.00 1.98 H new ATOM 0 HD3 LYS A 34 -11.863 3.161 -15.926 1.00 1.98 H new ATOM 0 HE2 LYS A 34 -11.846 5.520 -16.119 1.00 2.63 H new ATOM 0 HE3 LYS A 34 -12.669 5.256 -14.595 1.00 2.63 H new ATOM 0 HZ1 LYS A 34 -10.793 6.953 -14.662 1.00 3.95 H new ATOM 0 HZ2 LYS A 34 -10.789 5.838 -13.381 1.00 3.95 H new ATOM 0 HZ3 LYS A 34 -9.736 5.624 -14.695 1.00 3.95 H new ATOM 509 N ALA A 35 -7.070 2.401 -13.478 1.00 0.87 N ATOM 510 CA ALA A 35 -5.850 2.774 -14.172 1.00 0.86 C ATOM 511 C ALA A 35 -4.857 1.611 -14.110 1.00 0.82 C ATOM 512 O ALA A 35 -3.654 1.807 -14.276 1.00 0.83 O ATOM 513 CB ALA A 35 -5.284 4.056 -13.558 1.00 0.86 C ATOM 0 H ALA A 35 -6.972 2.302 -12.468 1.00 0.87 H new ATOM 0 HA ALA A 35 -6.054 2.978 -15.223 1.00 0.86 H new ATOM 0 HB1 ALA A 35 -4.368 4.336 -14.079 1.00 0.86 H new ATOM 0 HB2 ALA A 35 -6.015 4.859 -13.653 1.00 0.86 H new ATOM 0 HB3 ALA A 35 -5.065 3.888 -12.504 1.00 0.86 H new ATOM 519 N GLY A 36 -5.397 0.425 -13.870 1.00 0.79 N ATOM 520 CA GLY A 36 -4.575 -0.769 -13.783 1.00 0.76 C ATOM 521 C GLY A 36 -3.283 -0.490 -13.012 1.00 0.67 C ATOM 522 O GLY A 36 -2.193 -0.810 -13.484 1.00 0.69 O ATOM 0 H GLY A 36 -6.395 0.266 -13.733 1.00 0.79 H new ATOM 0 HA2 GLY A 36 -5.133 -1.564 -13.289 1.00 0.76 H new ATOM 0 HA3 GLY A 36 -4.335 -1.124 -14.785 1.00 0.76 H new ATOM 526 N GLN A 37 -3.447 0.103 -11.840 1.00 0.61 N ATOM 527 CA GLN A 37 -2.308 0.429 -10.999 1.00 0.54 C ATOM 528 C GLN A 37 -2.703 0.367 -9.522 1.00 0.45 C ATOM 529 O GLN A 37 -3.602 1.084 -9.085 1.00 0.49 O ATOM 530 CB GLN A 37 -1.739 1.804 -11.356 1.00 0.62 C ATOM 531 CG GLN A 37 -2.815 2.886 -11.260 1.00 0.65 C ATOM 532 CD GLN A 37 -2.530 3.843 -10.101 1.00 0.62 C ATOM 533 OE1 GLN A 37 -1.630 4.666 -10.149 1.00 0.66 O ATOM 534 NE2 GLN A 37 -3.343 3.690 -9.060 1.00 0.58 N ATOM 0 H GLN A 37 -4.353 0.367 -11.452 1.00 0.61 H new ATOM 0 HA GLN A 37 -1.527 -0.310 -11.178 1.00 0.54 H new ATOM 0 HB2 GLN A 37 -0.915 2.046 -10.685 1.00 0.62 H new ATOM 0 HB3 GLN A 37 -1.331 1.781 -12.366 1.00 0.62 H new ATOM 0 HG2 GLN A 37 -2.858 3.445 -12.195 1.00 0.65 H new ATOM 0 HG3 GLN A 37 -3.791 2.421 -11.121 1.00 0.65 H new ATOM 0 HE21 GLN A 37 -4.076 2.981 -9.085 1.00 0.58 H new ATOM 0 HE22 GLN A 37 -3.233 4.281 -8.236 1.00 0.58 H new ATOM 543 N ILE A 38 -2.012 -0.498 -8.793 1.00 0.38 N ATOM 544 CA ILE A 38 -2.280 -0.664 -7.375 1.00 0.35 C ATOM 545 C ILE A 38 -1.280 0.169 -6.571 1.00 0.35 C ATOM 546 O ILE A 38 -0.139 0.351 -6.992 1.00 0.46 O ATOM 547 CB ILE A 38 -2.287 -2.148 -7.001 1.00 0.37 C ATOM 548 CG1 ILE A 38 -3.127 -2.394 -5.747 1.00 0.56 C ATOM 549 CG2 ILE A 38 -0.860 -2.681 -6.850 1.00 0.51 C ATOM 550 CD1 ILE A 38 -4.472 -3.029 -6.104 1.00 0.54 C ATOM 0 H ILE A 38 -1.267 -1.091 -9.158 1.00 0.38 H new ATOM 0 HA ILE A 38 -3.275 -0.293 -7.129 1.00 0.35 H new ATOM 0 HB ILE A 38 -2.754 -2.703 -7.814 1.00 0.37 H new ATOM 0 HG12 ILE A 38 -2.583 -3.046 -5.063 1.00 0.56 H new ATOM 0 HG13 ILE A 38 -3.293 -1.451 -5.225 1.00 0.56 H new ATOM 0 HG21 ILE A 38 -0.892 -3.738 -6.584 1.00 0.51 H new ATOM 0 HG22 ILE A 38 -0.325 -2.560 -7.792 1.00 0.51 H new ATOM 0 HG23 ILE A 38 -0.345 -2.125 -6.066 1.00 0.51 H new ATOM 0 HD11 ILE A 38 -5.050 -3.193 -5.194 1.00 0.54 H new ATOM 0 HD12 ILE A 38 -5.023 -2.364 -6.769 1.00 0.54 H new ATOM 0 HD13 ILE A 38 -4.303 -3.983 -6.604 1.00 0.54 H new ATOM 562 N ALA A 39 -1.744 0.651 -5.428 1.00 0.42 N ATOM 563 CA ALA A 39 -0.904 1.460 -4.562 1.00 0.43 C ATOM 564 C ALA A 39 -0.111 0.544 -3.628 1.00 0.44 C ATOM 565 O ALA A 39 -0.673 -0.052 -2.712 1.00 0.50 O ATOM 566 CB ALA A 39 -1.774 2.460 -3.797 1.00 0.48 C ATOM 0 H ALA A 39 -2.691 0.497 -5.081 1.00 0.42 H new ATOM 0 HA ALA A 39 -0.187 2.033 -5.149 1.00 0.43 H new ATOM 0 HB1 ALA A 39 -1.144 3.067 -3.147 1.00 0.48 H new ATOM 0 HB2 ALA A 39 -2.294 3.106 -4.505 1.00 0.48 H new ATOM 0 HB3 ALA A 39 -2.504 1.920 -3.194 1.00 0.48 H new ATOM 572 N SER A 40 1.185 0.462 -3.894 1.00 0.43 N ATOM 573 CA SER A 40 2.062 -0.372 -3.088 1.00 0.49 C ATOM 574 C SER A 40 3.402 0.334 -2.873 1.00 0.43 C ATOM 575 O SER A 40 3.581 1.477 -3.293 1.00 0.49 O ATOM 576 CB SER A 40 2.282 -1.736 -3.746 1.00 0.66 C ATOM 577 OG SER A 40 1.338 -2.704 -3.294 1.00 1.07 O ATOM 0 H SER A 40 1.648 0.958 -4.655 1.00 0.43 H new ATOM 0 HA SER A 40 1.585 -0.537 -2.122 1.00 0.49 H new ATOM 0 HB2 SER A 40 2.206 -1.633 -4.828 1.00 0.66 H new ATOM 0 HB3 SER A 40 3.292 -2.085 -3.529 1.00 0.66 H new ATOM 0 HG SER A 40 1.510 -3.561 -3.738 1.00 1.07 H new ATOM 583 N SER A 41 4.310 -0.375 -2.219 1.00 0.50 N ATOM 584 CA SER A 41 5.628 0.170 -1.942 1.00 0.56 C ATOM 585 C SER A 41 6.693 -0.628 -2.697 1.00 0.77 C ATOM 586 O SER A 41 7.217 -1.614 -2.182 1.00 1.37 O ATOM 587 CB SER A 41 5.924 0.162 -0.441 1.00 0.91 C ATOM 588 OG SER A 41 7.084 0.925 -0.121 1.00 2.32 O ATOM 0 H SER A 41 4.159 -1.322 -1.873 1.00 0.50 H new ATOM 0 HA SER A 41 5.648 1.205 -2.283 1.00 0.56 H new ATOM 0 HB2 SER A 41 5.066 0.562 0.100 1.00 0.91 H new ATOM 0 HB3 SER A 41 6.062 -0.865 -0.104 1.00 0.91 H new ATOM 0 HG SER A 41 7.872 0.342 -0.131 1.00 2.32 H new ATOM 594 N PRO A 42 6.990 -0.160 -3.939 1.00 0.72 N ATOM 595 CA PRO A 42 7.983 -0.818 -4.770 1.00 1.01 C ATOM 596 C PRO A 42 9.399 -0.513 -4.279 1.00 0.93 C ATOM 597 O PRO A 42 10.147 -1.422 -3.923 1.00 1.49 O ATOM 598 CB PRO A 42 7.718 -0.308 -6.177 1.00 1.44 C ATOM 599 CG PRO A 42 6.898 0.960 -6.014 1.00 1.60 C ATOM 600 CD PRO A 42 6.389 1.005 -4.583 1.00 1.14 C ATOM 0 HA PRO A 42 7.908 -1.905 -4.734 1.00 1.01 H new ATOM 0 HB2 PRO A 42 8.652 -0.104 -6.701 1.00 1.44 H new ATOM 0 HB3 PRO A 42 7.178 -1.049 -6.766 1.00 1.44 H new ATOM 0 HG2 PRO A 42 7.506 1.838 -6.231 1.00 1.60 H new ATOM 0 HG3 PRO A 42 6.064 0.968 -6.716 1.00 1.60 H new ATOM 0 HD2 PRO A 42 6.685 1.929 -4.086 1.00 1.14 H new ATOM 0 HD3 PRO A 42 5.301 0.959 -4.548 1.00 1.14 H new ATOM 608 N ARG A 43 9.725 0.772 -4.276 1.00 0.97 N ATOM 609 CA ARG A 43 11.039 1.209 -3.835 1.00 1.51 C ATOM 610 C ARG A 43 11.024 1.498 -2.333 1.00 1.51 C ATOM 611 O ARG A 43 10.905 2.651 -1.919 1.00 2.57 O ATOM 612 CB ARG A 43 11.481 2.466 -4.585 1.00 2.00 C ATOM 613 CG ARG A 43 11.256 2.315 -6.091 1.00 2.09 C ATOM 614 CD ARG A 43 12.418 1.569 -6.748 1.00 1.91 C ATOM 615 NE ARG A 43 12.090 0.132 -6.879 1.00 1.93 N ATOM 616 CZ ARG A 43 11.406 -0.391 -7.905 1.00 2.56 C ATOM 617 NH1 ARG A 43 10.974 0.401 -8.896 1.00 3.57 N ATOM 618 NH2 ARG A 43 11.152 -1.707 -7.940 1.00 2.94 N ATOM 0 H ARG A 43 9.102 1.524 -4.572 1.00 0.97 H new ATOM 0 HA ARG A 43 11.745 0.406 -4.047 1.00 1.51 H new ATOM 0 HB2 ARG A 43 10.926 3.328 -4.216 1.00 2.00 H new ATOM 0 HB3 ARG A 43 12.536 2.658 -4.389 1.00 2.00 H new ATOM 0 HG2 ARG A 43 10.326 1.776 -6.271 1.00 2.09 H new ATOM 0 HG3 ARG A 43 11.148 3.299 -6.546 1.00 2.09 H new ATOM 0 HD2 ARG A 43 12.624 1.994 -7.730 1.00 1.91 H new ATOM 0 HD3 ARG A 43 13.322 1.691 -6.152 1.00 1.91 H new ATOM 0 HE ARG A 43 12.404 -0.499 -6.142 1.00 1.93 H new ATOM 0 HH11 ARG A 43 11.166 1.402 -8.869 1.00 3.57 H new ATOM 0 HH12 ARG A 43 10.453 0.002 -9.677 1.00 3.57 H new ATOM 0 HH21 ARG A 43 11.480 -2.310 -7.185 1.00 2.94 H new ATOM 0 HH22 ARG A 43 10.631 -2.105 -8.721 1.00 2.94 H new ATOM 632 N THR A 44 11.149 0.431 -1.556 1.00 0.92 N ATOM 633 CA THR A 44 11.152 0.556 -0.109 1.00 0.83 C ATOM 634 C THR A 44 12.562 0.862 0.397 1.00 0.89 C ATOM 635 O THR A 44 12.938 0.444 1.492 1.00 1.00 O ATOM 636 CB THR A 44 10.561 -0.727 0.479 1.00 0.90 C ATOM 637 OG1 THR A 44 9.307 -0.867 -0.184 1.00 1.06 O ATOM 638 CG2 THR A 44 10.189 -0.579 1.955 1.00 0.92 C ATOM 0 H THR A 44 11.249 -0.523 -1.902 1.00 0.92 H new ATOM 0 HA THR A 44 10.535 1.394 0.216 1.00 0.83 H new ATOM 0 HB THR A 44 11.277 -1.541 0.367 1.00 0.90 H new ATOM 0 HG1 THR A 44 8.856 -1.676 0.137 1.00 1.06 H new ATOM 0 HG21 THR A 44 9.775 -1.518 2.322 1.00 0.92 H new ATOM 0 HG22 THR A 44 11.079 -0.326 2.531 1.00 0.92 H new ATOM 0 HG23 THR A 44 9.448 0.212 2.066 1.00 0.92 H new ATOM 646 N GLU A 45 13.307 1.588 -0.424 1.00 1.02 N ATOM 647 CA GLU A 45 14.669 1.955 -0.073 1.00 1.19 C ATOM 648 C GLU A 45 14.679 2.806 1.198 1.00 1.16 C ATOM 649 O GLU A 45 15.716 2.953 1.843 1.00 1.30 O ATOM 650 CB GLU A 45 15.354 2.687 -1.229 1.00 1.43 C ATOM 651 CG GLU A 45 14.772 4.090 -1.412 1.00 1.61 C ATOM 652 CD GLU A 45 15.652 4.933 -2.336 1.00 1.93 C ATOM 653 OE1 GLU A 45 15.796 4.526 -3.510 1.00 2.30 O ATOM 654 OE2 GLU A 45 16.161 5.965 -1.849 1.00 2.79 O ATOM 0 H GLU A 45 12.993 1.932 -1.331 1.00 1.02 H new ATOM 0 HA GLU A 45 15.232 1.042 0.121 1.00 1.19 H new ATOM 0 HB2 GLU A 45 16.425 2.756 -1.037 1.00 1.43 H new ATOM 0 HB3 GLU A 45 15.231 2.116 -2.149 1.00 1.43 H new ATOM 0 HG2 GLU A 45 13.767 4.019 -1.827 1.00 1.61 H new ATOM 0 HG3 GLU A 45 14.683 4.580 -0.442 1.00 1.61 H new ATOM 661 N ASP A 46 13.512 3.346 1.520 1.00 1.07 N ATOM 662 CA ASP A 46 13.373 4.178 2.703 1.00 1.16 C ATOM 663 C ASP A 46 12.510 3.451 3.735 1.00 1.17 C ATOM 664 O ASP A 46 12.470 2.221 3.761 1.00 2.37 O ATOM 665 CB ASP A 46 12.689 5.504 2.365 1.00 1.44 C ATOM 666 CG ASP A 46 13.282 6.733 3.057 1.00 2.26 C ATOM 667 OD1 ASP A 46 13.624 6.602 4.252 1.00 3.53 O ATOM 668 OD2 ASP A 46 13.381 7.777 2.376 1.00 2.67 O ATOM 0 H ASP A 46 12.654 3.223 0.982 1.00 1.07 H new ATOM 0 HA ASP A 46 14.371 4.375 3.095 1.00 1.16 H new ATOM 0 HB2 ASP A 46 12.736 5.655 1.287 1.00 1.44 H new ATOM 0 HB3 ASP A 46 11.635 5.430 2.631 1.00 1.44 H new ATOM 673 N CYS A 47 11.842 4.240 4.562 1.00 1.01 N ATOM 674 CA CYS A 47 10.982 3.687 5.595 1.00 0.80 C ATOM 675 C CYS A 47 11.867 3.016 6.648 1.00 1.09 C ATOM 676 O CYS A 47 12.720 2.195 6.315 1.00 1.38 O ATOM 677 CB CYS A 47 9.952 2.716 5.014 1.00 0.72 C ATOM 678 SG CYS A 47 8.938 1.837 6.257 1.00 0.94 S ATOM 0 H CYS A 47 11.878 5.259 4.538 1.00 1.01 H new ATOM 0 HA CYS A 47 10.407 4.488 6.060 1.00 0.80 H new ATOM 0 HB2 CYS A 47 9.288 3.268 4.349 1.00 0.72 H new ATOM 0 HB3 CYS A 47 10.473 1.978 4.404 1.00 0.72 H new ATOM 683 N VAL A 48 11.633 3.391 7.897 1.00 1.27 N ATOM 684 CA VAL A 48 12.398 2.836 9.001 1.00 1.67 C ATOM 685 C VAL A 48 11.438 2.341 10.083 1.00 1.43 C ATOM 686 O VAL A 48 11.535 2.750 11.240 1.00 1.81 O ATOM 687 CB VAL A 48 13.398 3.873 9.518 1.00 2.17 C ATOM 688 CG1 VAL A 48 12.680 5.135 9.998 1.00 2.75 C ATOM 689 CG2 VAL A 48 14.273 3.285 10.626 1.00 2.97 C ATOM 0 H VAL A 48 10.924 4.072 8.169 1.00 1.27 H new ATOM 0 HA VAL A 48 12.982 1.978 8.668 1.00 1.67 H new ATOM 0 HB VAL A 48 14.049 4.153 8.690 1.00 2.17 H new ATOM 0 HG11 VAL A 48 13.413 5.855 10.360 1.00 2.75 H new ATOM 0 HG12 VAL A 48 12.120 5.572 9.171 1.00 2.75 H new ATOM 0 HG13 VAL A 48 11.994 4.879 10.805 1.00 2.75 H new ATOM 0 HG21 VAL A 48 14.975 4.042 10.976 1.00 2.97 H new ATOM 0 HG22 VAL A 48 13.643 2.963 11.455 1.00 2.97 H new ATOM 0 HG23 VAL A 48 14.826 2.430 10.238 1.00 2.97 H new ATOM 699 N GLY A 49 10.530 1.467 9.670 1.00 1.31 N ATOM 700 CA GLY A 49 9.553 0.912 10.591 1.00 1.52 C ATOM 701 C GLY A 49 8.860 2.018 11.389 1.00 1.29 C ATOM 702 O GLY A 49 9.000 2.089 12.608 1.00 1.46 O ATOM 0 H GLY A 49 10.451 1.130 8.710 1.00 1.31 H new ATOM 0 HA2 GLY A 49 8.810 0.339 10.036 1.00 1.52 H new ATOM 0 HA3 GLY A 49 10.045 0.219 11.274 1.00 1.52 H new ATOM 706 N CYS A 50 8.128 2.855 10.667 1.00 1.16 N ATOM 707 CA CYS A 50 7.413 3.954 11.293 1.00 1.14 C ATOM 708 C CYS A 50 5.942 3.557 11.426 1.00 1.47 C ATOM 709 O CYS A 50 5.277 3.281 10.427 1.00 2.32 O ATOM 710 CB CYS A 50 7.584 5.257 10.510 1.00 1.04 C ATOM 711 SG CYS A 50 6.071 5.855 9.674 1.00 1.01 S ATOM 0 H CYS A 50 8.015 2.794 9.655 1.00 1.16 H new ATOM 0 HA CYS A 50 7.827 4.144 12.283 1.00 1.14 H new ATOM 0 HB2 CYS A 50 7.935 6.031 11.193 1.00 1.04 H new ATOM 0 HB3 CYS A 50 8.364 5.115 9.761 1.00 1.04 H new ATOM 716 N LYS A 51 5.476 3.540 12.666 1.00 1.77 N ATOM 717 CA LYS A 51 4.095 3.181 12.941 1.00 2.05 C ATOM 718 C LYS A 51 3.177 4.318 12.489 1.00 1.42 C ATOM 719 O LYS A 51 2.849 5.206 13.274 1.00 1.97 O ATOM 720 CB LYS A 51 3.924 2.802 14.414 1.00 2.94 C ATOM 721 CG LYS A 51 3.197 1.464 14.554 1.00 3.96 C ATOM 722 CD LYS A 51 3.788 0.635 15.698 1.00 5.10 C ATOM 723 CE LYS A 51 3.172 -0.764 15.736 1.00 6.40 C ATOM 724 NZ LYS A 51 3.897 -1.674 14.821 1.00 8.01 N ATOM 0 H LYS A 51 6.030 3.769 13.491 1.00 1.77 H new ATOM 0 HA LYS A 51 3.811 2.296 12.372 1.00 2.05 H new ATOM 0 HB2 LYS A 51 4.901 2.741 14.893 1.00 2.94 H new ATOM 0 HB3 LYS A 51 3.363 3.581 14.931 1.00 2.94 H new ATOM 0 HG2 LYS A 51 2.137 1.640 14.737 1.00 3.96 H new ATOM 0 HG3 LYS A 51 3.271 0.906 13.620 1.00 3.96 H new ATOM 0 HD2 LYS A 51 4.868 0.557 15.575 1.00 5.10 H new ATOM 0 HD3 LYS A 51 3.611 1.140 16.647 1.00 5.10 H new ATOM 0 HE2 LYS A 51 3.208 -1.156 16.752 1.00 6.40 H new ATOM 0 HE3 LYS A 51 2.121 -0.713 15.451 1.00 6.40 H new ATOM 0 HZ1 LYS A 51 3.466 -2.620 14.859 1.00 8.01 H new ATOM 0 HZ2 LYS A 51 3.841 -1.307 13.850 1.00 8.01 H new ATOM 0 HZ3 LYS A 51 4.894 -1.736 15.111 1.00 8.01 H new ATOM 738 N ARG A 52 2.789 4.254 11.224 1.00 1.00 N ATOM 739 CA ARG A 52 1.915 5.268 10.657 1.00 1.09 C ATOM 740 C ARG A 52 0.839 4.614 9.786 1.00 1.13 C ATOM 741 O ARG A 52 -0.337 4.962 9.881 1.00 2.16 O ATOM 742 CB ARG A 52 2.707 6.267 9.812 1.00 1.85 C ATOM 743 CG ARG A 52 3.311 7.367 10.687 1.00 2.64 C ATOM 744 CD ARG A 52 2.261 8.420 11.047 1.00 2.89 C ATOM 745 NE ARG A 52 2.924 9.662 11.502 1.00 3.88 N ATOM 746 CZ ARG A 52 2.332 10.597 12.258 1.00 4.43 C ATOM 747 NH1 ARG A 52 1.061 10.436 12.648 1.00 4.46 N ATOM 748 NH2 ARG A 52 3.012 11.692 12.623 1.00 5.68 N ATOM 0 H ARG A 52 3.063 3.516 10.575 1.00 1.00 H new ATOM 0 HA ARG A 52 1.445 5.801 11.483 1.00 1.09 H new ATOM 0 HB2 ARG A 52 3.501 5.747 9.276 1.00 1.85 H new ATOM 0 HB3 ARG A 52 2.054 6.712 9.061 1.00 1.85 H new ATOM 0 HG2 ARG A 52 3.719 6.929 11.598 1.00 2.64 H new ATOM 0 HG3 ARG A 52 4.140 7.840 10.162 1.00 2.64 H new ATOM 0 HD2 ARG A 52 1.633 8.630 10.181 1.00 2.89 H new ATOM 0 HD3 ARG A 52 1.606 8.039 11.831 1.00 2.89 H new ATOM 0 HE ARG A 52 3.893 9.816 11.223 1.00 3.88 H new ATOM 0 HH11 ARG A 52 0.544 9.602 12.370 1.00 4.46 H new ATOM 0 HH12 ARG A 52 0.610 11.147 13.223 1.00 4.46 H new ATOM 0 HH21 ARG A 52 3.980 11.814 12.326 1.00 5.68 H new ATOM 0 HH22 ARG A 52 2.562 12.404 13.198 1.00 5.68 H new ATOM 762 N CYS A 53 1.280 3.678 8.959 1.00 0.90 N ATOM 763 CA CYS A 53 0.370 2.973 8.073 1.00 0.75 C ATOM 764 C CYS A 53 -0.371 1.912 8.890 1.00 1.04 C ATOM 765 O CYS A 53 -0.325 0.727 8.562 1.00 2.18 O ATOM 766 CB CYS A 53 1.104 2.362 6.877 1.00 0.65 C ATOM 767 SG CYS A 53 2.504 1.268 7.313 1.00 0.92 S ATOM 0 H CYS A 53 2.256 3.391 8.884 1.00 0.90 H new ATOM 0 HA CYS A 53 -0.350 3.676 7.654 1.00 0.75 H new ATOM 0 HB2 CYS A 53 0.389 1.794 6.282 1.00 0.65 H new ATOM 0 HB3 CYS A 53 1.475 3.169 6.245 1.00 0.65 H new ATOM 772 N GLU A 54 -1.036 2.376 9.937 1.00 1.26 N ATOM 773 CA GLU A 54 -1.786 1.483 10.803 1.00 1.47 C ATOM 774 C GLU A 54 -3.235 1.370 10.324 1.00 1.53 C ATOM 775 O GLU A 54 -4.158 1.323 11.135 1.00 1.96 O ATOM 776 CB GLU A 54 -1.725 1.951 12.258 1.00 1.71 C ATOM 777 CG GLU A 54 -0.323 1.754 12.840 1.00 2.53 C ATOM 778 CD GLU A 54 0.066 2.927 13.741 1.00 3.45 C ATOM 779 OE1 GLU A 54 0.202 4.043 13.195 1.00 4.42 O ATOM 780 OE2 GLU A 54 0.219 2.681 14.958 1.00 4.06 O ATOM 0 H GLU A 54 -1.071 3.359 10.205 1.00 1.26 H new ATOM 0 HA GLU A 54 -1.330 0.494 10.754 1.00 1.47 H new ATOM 0 HB2 GLU A 54 -2.002 3.003 12.317 1.00 1.71 H new ATOM 0 HB3 GLU A 54 -2.451 1.396 12.853 1.00 1.71 H new ATOM 0 HG2 GLU A 54 -0.289 0.826 13.410 1.00 2.53 H new ATOM 0 HG3 GLU A 54 0.400 1.657 12.030 1.00 2.53 H new ATOM 787 N THR A 55 -3.388 1.332 9.009 1.00 1.23 N ATOM 788 CA THR A 55 -4.708 1.226 8.412 1.00 1.32 C ATOM 789 C THR A 55 -4.677 0.275 7.213 1.00 1.41 C ATOM 790 O THR A 55 -5.487 -0.646 7.126 1.00 2.34 O ATOM 791 CB THR A 55 -5.181 2.637 8.056 1.00 1.34 C ATOM 792 OG1 THR A 55 -6.547 2.658 8.461 1.00 2.80 O ATOM 793 CG2 THR A 55 -5.236 2.872 6.546 1.00 1.42 C ATOM 0 H THR A 55 -2.619 1.373 8.340 1.00 1.23 H new ATOM 0 HA THR A 55 -5.424 0.794 9.111 1.00 1.32 H new ATOM 0 HB THR A 55 -4.515 3.369 8.513 1.00 1.34 H new ATOM 0 HG1 THR A 55 -6.932 3.538 8.268 1.00 2.80 H new ATOM 0 HG21 THR A 55 -5.578 3.888 6.348 1.00 1.42 H new ATOM 0 HG22 THR A 55 -4.242 2.734 6.120 1.00 1.42 H new ATOM 0 HG23 THR A 55 -5.927 2.162 6.092 1.00 1.42 H new ATOM 801 N ALA A 56 -3.733 0.532 6.319 1.00 1.35 N ATOM 802 CA ALA A 56 -3.585 -0.288 5.130 1.00 1.36 C ATOM 803 C ALA A 56 -4.930 -0.374 4.404 1.00 1.60 C ATOM 804 O ALA A 56 -5.394 0.609 3.831 1.00 2.93 O ATOM 805 CB ALA A 56 -3.046 -1.666 5.523 1.00 1.48 C ATOM 0 H ALA A 56 -3.063 1.297 6.395 1.00 1.35 H new ATOM 0 HA ALA A 56 -2.867 0.159 4.443 1.00 1.36 H new ATOM 0 HB1 ALA A 56 -2.935 -2.281 4.630 1.00 1.48 H new ATOM 0 HB2 ALA A 56 -2.077 -1.553 6.008 1.00 1.48 H new ATOM 0 HB3 ALA A 56 -3.742 -2.146 6.211 1.00 1.48 H new ATOM 811 N CYS A 57 -5.518 -1.561 4.454 1.00 0.83 N ATOM 812 CA CYS A 57 -6.800 -1.788 3.809 1.00 0.86 C ATOM 813 C CYS A 57 -7.671 -2.623 4.750 1.00 1.10 C ATOM 814 O CYS A 57 -7.155 -3.335 5.609 1.00 1.33 O ATOM 815 CB CYS A 57 -6.635 -2.456 2.442 1.00 0.77 C ATOM 816 SG CYS A 57 -7.408 -1.555 1.050 1.00 0.92 S ATOM 0 H CYS A 57 -5.130 -2.375 4.931 1.00 0.83 H new ATOM 0 HA CYS A 57 -7.287 -0.832 3.617 1.00 0.86 H new ATOM 0 HB2 CYS A 57 -5.571 -2.571 2.236 1.00 0.77 H new ATOM 0 HB3 CYS A 57 -7.061 -3.458 2.489 1.00 0.77 H new ATOM 821 N PRO A 58 -9.011 -2.503 4.552 1.00 1.41 N ATOM 822 CA PRO A 58 -9.958 -3.237 5.374 1.00 1.72 C ATOM 823 C PRO A 58 -9.996 -4.715 4.978 1.00 1.66 C ATOM 824 O PRO A 58 -11.059 -5.249 4.665 1.00 2.57 O ATOM 825 CB PRO A 58 -11.287 -2.532 5.166 1.00 2.29 C ATOM 826 CG PRO A 58 -11.137 -1.723 3.888 1.00 2.38 C ATOM 827 CD PRO A 58 -9.658 -1.667 3.544 1.00 1.79 C ATOM 0 HA PRO A 58 -9.686 -3.241 6.429 1.00 1.72 H new ATOM 0 HB2 PRO A 58 -12.101 -3.252 5.079 1.00 2.29 H new ATOM 0 HB3 PRO A 58 -11.522 -1.886 6.012 1.00 2.29 H new ATOM 0 HG2 PRO A 58 -11.701 -2.183 3.076 1.00 2.38 H new ATOM 0 HG3 PRO A 58 -11.536 -0.718 4.023 1.00 2.38 H new ATOM 0 HD2 PRO A 58 -9.471 -2.043 2.538 1.00 1.79 H new ATOM 0 HD3 PRO A 58 -9.282 -0.644 3.577 1.00 1.79 H new ATOM 835 N THR A 59 -8.824 -5.332 5.003 1.00 1.64 N ATOM 836 CA THR A 59 -8.711 -6.737 4.650 1.00 1.73 C ATOM 837 C THR A 59 -9.052 -6.945 3.173 1.00 1.81 C ATOM 838 O THR A 59 -8.810 -6.066 2.347 1.00 3.27 O ATOM 839 CB THR A 59 -9.607 -7.536 5.599 1.00 2.09 C ATOM 840 OG1 THR A 59 -9.565 -6.801 6.818 1.00 2.58 O ATOM 841 CG2 THR A 59 -9.006 -8.896 5.963 1.00 2.72 C ATOM 0 H THR A 59 -7.945 -4.885 5.262 1.00 1.64 H new ATOM 0 HA THR A 59 -7.688 -7.094 4.768 1.00 1.73 H new ATOM 0 HB THR A 59 -10.585 -7.681 5.139 1.00 2.09 H new ATOM 0 HG1 THR A 59 -10.121 -7.249 7.489 1.00 2.58 H new ATOM 0 HG21 THR A 59 -9.680 -9.423 6.638 1.00 2.72 H new ATOM 0 HG22 THR A 59 -8.865 -9.486 5.057 1.00 2.72 H new ATOM 0 HG23 THR A 59 -8.044 -8.749 6.453 1.00 2.72 H new ATOM 849 N ASP A 60 -9.606 -8.113 2.885 1.00 1.32 N ATOM 850 CA ASP A 60 -9.983 -8.449 1.522 1.00 1.48 C ATOM 851 C ASP A 60 -8.771 -9.030 0.792 1.00 1.30 C ATOM 852 O ASP A 60 -8.910 -9.949 -0.015 1.00 1.55 O ATOM 853 CB ASP A 60 -10.444 -7.206 0.758 1.00 1.66 C ATOM 854 CG ASP A 60 -11.572 -7.447 -0.248 1.00 2.59 C ATOM 855 OD1 ASP A 60 -11.473 -8.455 -0.981 1.00 3.60 O ATOM 856 OD2 ASP A 60 -12.508 -6.619 -0.260 1.00 3.04 O ATOM 0 H ASP A 60 -9.803 -8.840 3.573 1.00 1.32 H new ATOM 0 HA ASP A 60 -10.799 -9.171 1.564 1.00 1.48 H new ATOM 0 HB2 ASP A 60 -10.773 -6.457 1.478 1.00 1.66 H new ATOM 0 HB3 ASP A 60 -9.589 -6.785 0.229 1.00 1.66 H new ATOM 861 N PHE A 61 -7.609 -8.472 1.101 1.00 1.04 N ATOM 862 CA PHE A 61 -6.374 -8.924 0.484 1.00 1.17 C ATOM 863 C PHE A 61 -5.326 -9.271 1.545 1.00 1.20 C ATOM 864 O PHE A 61 -5.012 -10.442 1.753 1.00 1.57 O ATOM 865 CB PHE A 61 -5.852 -7.770 -0.372 1.00 1.18 C ATOM 866 CG PHE A 61 -6.720 -7.461 -1.595 1.00 1.15 C ATOM 867 CD1 PHE A 61 -6.620 -8.231 -2.711 1.00 1.93 C ATOM 868 CD2 PHE A 61 -7.591 -6.417 -1.565 1.00 2.52 C ATOM 869 CE1 PHE A 61 -7.425 -7.945 -3.845 1.00 1.94 C ATOM 870 CE2 PHE A 61 -8.396 -6.131 -2.699 1.00 3.01 C ATOM 871 CZ PHE A 61 -8.296 -6.901 -3.815 1.00 2.01 C ATOM 0 H PHE A 61 -7.497 -7.711 1.771 1.00 1.04 H new ATOM 0 HA PHE A 61 -6.561 -9.818 -0.110 1.00 1.17 H new ATOM 0 HB2 PHE A 61 -5.781 -6.875 0.246 1.00 1.18 H new ATOM 0 HB3 PHE A 61 -4.842 -8.007 -0.706 1.00 1.18 H new ATOM 0 HD1 PHE A 61 -5.928 -9.060 -2.735 1.00 1.93 H new ATOM 0 HD2 PHE A 61 -7.670 -5.805 -0.678 1.00 2.52 H new ATOM 0 HE1 PHE A 61 -7.346 -8.557 -4.732 1.00 1.94 H new ATOM 0 HE2 PHE A 61 -9.088 -5.302 -2.675 1.00 3.01 H new ATOM 0 HZ PHE A 61 -8.908 -6.684 -4.678 1.00 2.01 H new ATOM 881 N LEU A 62 -4.814 -8.231 2.187 1.00 1.05 N ATOM 882 CA LEU A 62 -3.809 -8.410 3.220 1.00 1.25 C ATOM 883 C LEU A 62 -4.319 -9.417 4.252 1.00 1.29 C ATOM 884 O LEU A 62 -5.333 -9.180 4.907 1.00 1.85 O ATOM 885 CB LEU A 62 -3.412 -7.060 3.820 1.00 1.72 C ATOM 886 CG LEU A 62 -4.457 -6.391 4.716 1.00 1.64 C ATOM 887 CD1 LEU A 62 -4.089 -6.540 6.194 1.00 2.66 C ATOM 888 CD2 LEU A 62 -4.662 -4.927 4.321 1.00 2.53 C ATOM 0 H LEU A 62 -5.077 -7.261 2.011 1.00 1.05 H new ATOM 0 HA LEU A 62 -2.895 -8.825 2.795 1.00 1.25 H new ATOM 0 HB2 LEU A 62 -2.499 -7.197 4.400 1.00 1.72 H new ATOM 0 HB3 LEU A 62 -3.172 -6.378 3.004 1.00 1.72 H new ATOM 0 HG LEU A 62 -5.409 -6.900 4.569 1.00 1.64 H new ATOM 0 HD11 LEU A 62 -4.848 -6.056 6.809 1.00 2.66 H new ATOM 0 HD12 LEU A 62 -4.035 -7.598 6.451 1.00 2.66 H new ATOM 0 HD13 LEU A 62 -3.122 -6.072 6.377 1.00 2.66 H new ATOM 0 HD21 LEU A 62 -5.409 -4.475 4.973 1.00 2.53 H new ATOM 0 HD22 LEU A 62 -3.720 -4.388 4.421 1.00 2.53 H new ATOM 0 HD23 LEU A 62 -5.003 -4.873 3.287 1.00 2.53 H new ATOM 900 N SER A 63 -3.592 -10.519 4.367 1.00 1.45 N ATOM 901 CA SER A 63 -3.957 -11.563 5.309 1.00 1.86 C ATOM 902 C SER A 63 -3.141 -12.826 5.033 1.00 1.62 C ATOM 903 O SER A 63 -3.672 -13.935 5.077 1.00 2.67 O ATOM 904 CB SER A 63 -5.455 -11.871 5.236 1.00 3.19 C ATOM 905 OG SER A 63 -6.121 -11.579 6.460 1.00 4.55 O ATOM 0 H SER A 63 -2.751 -10.711 3.823 1.00 1.45 H new ATOM 0 HA SER A 63 -3.735 -11.209 6.316 1.00 1.86 H new ATOM 0 HB2 SER A 63 -5.905 -11.290 4.431 1.00 3.19 H new ATOM 0 HB3 SER A 63 -5.597 -12.923 4.988 1.00 3.19 H new ATOM 0 HG SER A 63 -7.074 -11.788 6.371 1.00 4.55 H new ATOM 911 N ILE A 64 -1.863 -12.618 4.755 1.00 1.69 N ATOM 912 CA ILE A 64 -0.968 -13.727 4.471 1.00 2.74 C ATOM 913 C ILE A 64 0.269 -13.620 5.366 1.00 2.09 C ATOM 914 O ILE A 64 0.537 -14.511 6.170 1.00 2.25 O ATOM 915 CB ILE A 64 -0.642 -13.784 2.978 1.00 4.23 C ATOM 916 CG1 ILE A 64 -1.886 -14.135 2.158 1.00 5.04 C ATOM 917 CG2 ILE A 64 0.513 -14.749 2.705 1.00 5.35 C ATOM 918 CD1 ILE A 64 -2.267 -12.988 1.220 1.00 6.03 C ATOM 0 H ILE A 64 -1.425 -11.697 4.720 1.00 1.69 H new ATOM 0 HA ILE A 64 -1.451 -14.676 4.705 1.00 2.74 H new ATOM 0 HB ILE A 64 -0.316 -12.793 2.662 1.00 4.23 H new ATOM 0 HG12 ILE A 64 -1.700 -15.038 1.577 1.00 5.04 H new ATOM 0 HG13 ILE A 64 -2.718 -14.353 2.828 1.00 5.04 H new ATOM 0 HG21 ILE A 64 0.724 -14.770 1.636 1.00 5.35 H new ATOM 0 HG22 ILE A 64 1.400 -14.416 3.244 1.00 5.35 H new ATOM 0 HG23 ILE A 64 0.239 -15.749 3.041 1.00 5.35 H new ATOM 0 HD11 ILE A 64 -3.154 -13.264 0.649 1.00 6.03 H new ATOM 0 HD12 ILE A 64 -2.476 -12.093 1.806 1.00 6.03 H new ATOM 0 HD13 ILE A 64 -1.443 -12.789 0.535 1.00 6.03 H new ATOM 930 N ARG A 65 0.990 -12.522 5.196 1.00 1.72 N ATOM 931 CA ARG A 65 2.191 -12.287 5.978 1.00 1.27 C ATOM 932 C ARG A 65 1.843 -11.574 7.287 1.00 1.45 C ATOM 933 O ARG A 65 0.715 -11.120 7.468 1.00 2.67 O ATOM 934 CB ARG A 65 3.200 -11.441 5.198 1.00 1.15 C ATOM 935 CG ARG A 65 4.308 -12.315 4.608 1.00 1.69 C ATOM 936 CD ARG A 65 5.434 -12.531 5.621 1.00 2.64 C ATOM 937 NE ARG A 65 6.289 -13.662 5.194 1.00 3.13 N ATOM 938 CZ ARG A 65 7.345 -14.107 5.886 1.00 4.13 C ATOM 939 NH1 ARG A 65 7.685 -13.521 7.043 1.00 5.17 N ATOM 940 NH2 ARG A 65 8.064 -15.139 5.422 1.00 4.63 N ATOM 0 H ARG A 65 0.765 -11.785 4.528 1.00 1.72 H new ATOM 0 HA ARG A 65 2.638 -13.257 6.196 1.00 1.27 H new ATOM 0 HB2 ARG A 65 2.689 -10.905 4.398 1.00 1.15 H new ATOM 0 HB3 ARG A 65 3.636 -10.690 5.856 1.00 1.15 H new ATOM 0 HG2 ARG A 65 3.895 -13.278 4.307 1.00 1.69 H new ATOM 0 HG3 ARG A 65 4.708 -11.845 3.710 1.00 1.69 H new ATOM 0 HD2 ARG A 65 6.033 -11.625 5.710 1.00 2.64 H new ATOM 0 HD3 ARG A 65 5.014 -12.734 6.606 1.00 2.64 H new ATOM 0 HE ARG A 65 6.059 -14.131 4.318 1.00 3.13 H new ATOM 0 HH11 ARG A 65 7.139 -12.735 7.397 1.00 5.17 H new ATOM 0 HH12 ARG A 65 8.490 -13.861 7.570 1.00 5.17 H new ATOM 0 HH21 ARG A 65 7.806 -15.585 4.542 1.00 4.63 H new ATOM 0 HH22 ARG A 65 8.869 -15.478 5.949 1.00 4.63 H new ATOM 954 N VAL A 66 2.833 -11.498 8.164 1.00 1.70 N ATOM 955 CA VAL A 66 2.644 -10.849 9.450 1.00 1.83 C ATOM 956 C VAL A 66 3.820 -9.908 9.719 1.00 1.74 C ATOM 957 O VAL A 66 4.896 -10.352 10.119 1.00 2.32 O ATOM 958 CB VAL A 66 2.457 -11.901 10.545 1.00 2.48 C ATOM 959 CG1 VAL A 66 2.472 -11.256 11.933 1.00 3.10 C ATOM 960 CG2 VAL A 66 1.170 -12.698 10.325 1.00 3.31 C ATOM 0 H VAL A 66 3.768 -11.875 8.009 1.00 1.70 H new ATOM 0 HA VAL A 66 1.738 -10.243 9.443 1.00 1.83 H new ATOM 0 HB VAL A 66 3.295 -12.596 10.489 1.00 2.48 H new ATOM 0 HG11 VAL A 66 2.337 -12.025 12.693 1.00 3.10 H new ATOM 0 HG12 VAL A 66 3.426 -10.754 12.090 1.00 3.10 H new ATOM 0 HG13 VAL A 66 1.663 -10.529 12.005 1.00 3.10 H new ATOM 0 HG21 VAL A 66 1.061 -13.439 11.117 1.00 3.31 H new ATOM 0 HG22 VAL A 66 0.316 -12.021 10.341 1.00 3.31 H new ATOM 0 HG23 VAL A 66 1.215 -13.203 9.360 1.00 3.31 H new ATOM 970 N TYR A 67 3.578 -8.627 9.487 1.00 1.41 N ATOM 971 CA TYR A 67 4.604 -7.620 9.700 1.00 1.60 C ATOM 972 C TYR A 67 4.206 -6.659 10.822 1.00 1.73 C ATOM 973 O TYR A 67 4.853 -6.618 11.867 1.00 2.30 O ATOM 974 CB TYR A 67 4.707 -6.839 8.388 1.00 1.79 C ATOM 975 CG TYR A 67 5.828 -7.320 7.464 1.00 2.04 C ATOM 976 CD1 TYR A 67 7.080 -7.589 7.980 1.00 3.00 C ATOM 977 CD2 TYR A 67 5.588 -7.483 6.115 1.00 2.85 C ATOM 978 CE1 TYR A 67 8.135 -8.040 7.111 1.00 3.49 C ATOM 979 CE2 TYR A 67 6.643 -7.936 5.246 1.00 3.15 C ATOM 980 CZ TYR A 67 7.864 -8.192 5.786 1.00 2.99 C ATOM 981 OH TYR A 67 8.861 -8.618 4.965 1.00 3.56 O ATOM 0 H TYR A 67 2.686 -8.262 9.153 1.00 1.41 H new ATOM 0 HA TYR A 67 5.547 -8.087 9.984 1.00 1.60 H new ATOM 0 HB2 TYR A 67 3.757 -6.912 7.858 1.00 1.79 H new ATOM 0 HB3 TYR A 67 4.865 -5.785 8.616 1.00 1.79 H new ATOM 0 HD1 TYR A 67 7.268 -7.461 9.036 1.00 3.00 H new ATOM 0 HD2 TYR A 67 4.609 -7.271 5.711 1.00 2.85 H new ATOM 0 HE1 TYR A 67 9.119 -8.253 7.501 1.00 3.49 H new ATOM 0 HE2 TYR A 67 6.468 -8.069 4.189 1.00 3.15 H new ATOM 0 HH TYR A 67 8.524 -8.682 4.047 1.00 3.56 H new ATOM 991 N LEU A 68 3.143 -5.911 10.566 1.00 1.64 N ATOM 992 CA LEU A 68 2.652 -4.953 11.542 1.00 1.97 C ATOM 993 C LEU A 68 2.624 -5.607 12.925 1.00 2.61 C ATOM 994 O LEU A 68 1.900 -6.578 13.141 1.00 3.51 O ATOM 995 CB LEU A 68 1.299 -4.387 11.102 1.00 2.17 C ATOM 996 CG LEU A 68 1.311 -3.528 9.837 1.00 2.39 C ATOM 997 CD1 LEU A 68 -0.104 -3.080 9.465 1.00 3.83 C ATOM 998 CD2 LEU A 68 2.267 -2.343 9.988 1.00 1.83 C ATOM 0 H LEU A 68 2.609 -5.949 9.698 1.00 1.64 H new ATOM 0 HA LEU A 68 3.325 -4.098 11.608 1.00 1.97 H new ATOM 0 HB2 LEU A 68 0.613 -5.219 10.946 1.00 2.17 H new ATOM 0 HB3 LEU A 68 0.894 -3.790 11.919 1.00 2.17 H new ATOM 0 HG LEU A 68 1.682 -4.138 9.013 1.00 2.39 H new ATOM 0 HD11 LEU A 68 -0.067 -2.471 8.562 1.00 3.83 H new ATOM 0 HD12 LEU A 68 -0.728 -3.956 9.287 1.00 3.83 H new ATOM 0 HD13 LEU A 68 -0.526 -2.494 10.281 1.00 3.83 H new ATOM 0 HD21 LEU A 68 2.257 -1.748 9.075 1.00 1.83 H new ATOM 0 HD22 LEU A 68 1.950 -1.724 10.827 1.00 1.83 H new ATOM 0 HD23 LEU A 68 3.277 -2.711 10.170 1.00 1.83 H new ATOM 1010 N GLY A 69 3.421 -5.050 13.824 1.00 2.80 N ATOM 1011 CA GLY A 69 3.497 -5.567 15.180 1.00 3.58 C ATOM 1012 C GLY A 69 4.318 -6.858 15.229 1.00 3.36 C ATOM 1013 O GLY A 69 3.797 -7.916 15.577 1.00 3.96 O ATOM 0 H GLY A 69 4.020 -4.245 13.640 1.00 2.80 H new ATOM 0 HA2 GLY A 69 3.948 -4.820 15.833 1.00 3.58 H new ATOM 0 HA3 GLY A 69 2.492 -5.756 15.558 1.00 3.58 H new ATOM 1017 N ALA A 70 5.588 -6.727 14.876 1.00 2.81 N ATOM 1018 CA ALA A 70 6.486 -7.870 14.876 1.00 2.86 C ATOM 1019 C ALA A 70 7.909 -7.394 14.578 1.00 2.78 C ATOM 1020 O ALA A 70 8.862 -7.838 15.216 1.00 3.04 O ATOM 1021 CB ALA A 70 5.995 -8.905 13.862 1.00 3.05 C ATOM 0 H ALA A 70 6.017 -5.847 14.588 1.00 2.81 H new ATOM 0 HA ALA A 70 6.496 -8.350 15.854 1.00 2.86 H new ATOM 0 HB1 ALA A 70 6.668 -9.762 13.862 1.00 3.05 H new ATOM 0 HB2 ALA A 70 4.991 -9.232 14.133 1.00 3.05 H new ATOM 0 HB3 ALA A 70 5.975 -8.459 12.868 1.00 3.05 H new ATOM 1027 N GLU A 71 8.009 -6.495 13.609 1.00 2.80 N ATOM 1028 CA GLU A 71 9.300 -5.954 13.220 1.00 3.30 C ATOM 1029 C GLU A 71 10.113 -5.576 14.460 1.00 3.46 C ATOM 1030 O GLU A 71 11.341 -5.530 14.412 1.00 3.83 O ATOM 1031 CB GLU A 71 9.133 -4.753 12.287 1.00 3.92 C ATOM 1032 CG GLU A 71 7.900 -3.930 12.668 1.00 5.15 C ATOM 1033 CD GLU A 71 8.231 -2.438 12.716 1.00 6.29 C ATOM 1034 OE1 GLU A 71 8.701 -1.926 11.677 1.00 6.71 O ATOM 1035 OE2 GLU A 71 8.006 -1.841 13.791 1.00 7.22 O ATOM 0 H GLU A 71 7.217 -6.128 13.082 1.00 2.80 H new ATOM 0 HA GLU A 71 9.844 -6.724 12.673 1.00 3.30 H new ATOM 0 HB2 GLU A 71 10.023 -4.125 12.334 1.00 3.92 H new ATOM 0 HB3 GLU A 71 9.040 -5.098 11.257 1.00 3.92 H new ATOM 0 HG2 GLU A 71 7.103 -4.106 11.946 1.00 5.15 H new ATOM 0 HG3 GLU A 71 7.527 -4.255 13.639 1.00 5.15 H new ATOM 1042 N THR A 72 9.394 -5.314 15.542 1.00 4.01 N ATOM 1043 CA THR A 72 10.033 -4.941 16.792 1.00 4.65 C ATOM 1044 C THR A 72 10.472 -6.189 17.560 1.00 4.86 C ATOM 1045 O THR A 72 10.395 -6.227 18.787 1.00 5.60 O ATOM 1046 CB THR A 72 9.061 -4.058 17.575 1.00 5.49 C ATOM 1047 OG1 THR A 72 7.792 -4.674 17.374 1.00 5.89 O ATOM 1048 CG2 THR A 72 8.902 -2.668 16.954 1.00 5.94 C ATOM 0 H THR A 72 8.375 -5.353 15.578 1.00 4.01 H new ATOM 0 HA THR A 72 10.944 -4.369 16.615 1.00 4.65 H new ATOM 0 HB THR A 72 9.409 -3.959 18.603 1.00 5.49 H new ATOM 0 HG1 THR A 72 7.103 -4.166 17.850 1.00 5.89 H new ATOM 0 HG21 THR A 72 8.201 -2.082 17.549 1.00 5.94 H new ATOM 0 HG22 THR A 72 9.869 -2.166 16.933 1.00 5.94 H new ATOM 0 HG23 THR A 72 8.522 -2.765 15.937 1.00 5.94 H new ATOM 1056 N THR A 73 10.924 -7.181 16.806 1.00 4.68 N ATOM 1057 CA THR A 73 11.375 -8.427 17.400 1.00 5.47 C ATOM 1058 C THR A 73 12.791 -8.762 16.926 1.00 5.67 C ATOM 1059 O THR A 73 13.624 -9.208 17.714 1.00 6.47 O ATOM 1060 CB THR A 73 10.350 -9.512 17.060 1.00 5.88 C ATOM 1061 OG1 THR A 73 9.286 -9.283 17.981 1.00 7.14 O ATOM 1062 CG2 THR A 73 10.846 -10.916 17.407 1.00 6.77 C ATOM 0 H THR A 73 10.987 -7.146 15.789 1.00 4.68 H new ATOM 0 HA THR A 73 11.438 -8.347 18.485 1.00 5.47 H new ATOM 0 HB THR A 73 10.110 -9.465 15.998 1.00 5.88 H new ATOM 0 HG1 THR A 73 8.576 -9.941 17.831 1.00 7.14 H new ATOM 0 HG21 THR A 73 10.081 -11.647 17.146 1.00 6.77 H new ATOM 0 HG22 THR A 73 11.757 -11.129 16.848 1.00 6.77 H new ATOM 0 HG23 THR A 73 11.054 -10.975 18.475 1.00 6.77 H new ATOM 1070 N ARG A 74 13.020 -8.533 15.641 1.00 5.33 N ATOM 1071 CA ARG A 74 14.322 -8.804 15.054 1.00 6.11 C ATOM 1072 C ARG A 74 14.915 -7.523 14.464 1.00 6.16 C ATOM 1073 O ARG A 74 16.128 -7.324 14.500 1.00 6.99 O ATOM 1074 CB ARG A 74 14.220 -9.864 13.955 1.00 6.79 C ATOM 1075 CG ARG A 74 13.325 -9.382 12.811 1.00 6.75 C ATOM 1076 CD ARG A 74 14.155 -8.726 11.706 1.00 7.21 C ATOM 1077 NE ARG A 74 15.044 -9.727 11.076 1.00 8.59 N ATOM 1078 CZ ARG A 74 15.526 -9.627 9.830 1.00 9.82 C ATOM 1079 NH1 ARG A 74 15.208 -8.568 9.072 1.00 9.94 N ATOM 1080 NH2 ARG A 74 16.326 -10.585 9.341 1.00 11.17 N ATOM 0 H ARG A 74 12.327 -8.163 14.990 1.00 5.33 H new ATOM 0 HA ARG A 74 14.972 -9.178 15.845 1.00 6.11 H new ATOM 0 HB2 ARG A 74 15.214 -10.093 13.572 1.00 6.79 H new ATOM 0 HB3 ARG A 74 13.818 -10.788 14.372 1.00 6.79 H new ATOM 0 HG2 ARG A 74 12.767 -10.224 12.401 1.00 6.75 H new ATOM 0 HG3 ARG A 74 12.593 -8.670 13.192 1.00 6.75 H new ATOM 0 HD2 ARG A 74 13.496 -8.290 10.955 1.00 7.21 H new ATOM 0 HD3 ARG A 74 14.748 -7.911 12.121 1.00 7.21 H new ATOM 0 HE ARG A 74 15.307 -10.545 11.625 1.00 8.59 H new ATOM 0 HH11 ARG A 74 14.599 -7.839 9.444 1.00 9.94 H new ATOM 0 HH12 ARG A 74 15.575 -8.491 8.123 1.00 9.94 H new ATOM 0 HH21 ARG A 74 16.568 -11.391 9.918 1.00 11.17 H new ATOM 0 HH22 ARG A 74 16.693 -10.508 8.392 1.00 11.17 H new ATOM 1094 N SER A 75 14.032 -6.689 13.936 1.00 5.64 N ATOM 1095 CA SER A 75 14.454 -5.433 13.340 1.00 6.35 C ATOM 1096 C SER A 75 14.528 -4.343 14.412 1.00 6.37 C ATOM 1097 O SER A 75 14.818 -3.187 14.108 1.00 7.28 O ATOM 1098 CB SER A 75 13.505 -5.009 12.218 1.00 6.73 C ATOM 1099 OG SER A 75 13.738 -3.667 11.798 1.00 8.02 O ATOM 0 H SER A 75 13.026 -6.858 13.908 1.00 5.64 H new ATOM 0 HA SER A 75 15.444 -5.576 12.907 1.00 6.35 H new ATOM 0 HB2 SER A 75 13.626 -5.681 11.368 1.00 6.73 H new ATOM 0 HB3 SER A 75 12.474 -5.108 12.559 1.00 6.73 H new ATOM 0 HG SER A 75 14.379 -3.241 12.405 1.00 8.02 H new ATOM 1105 N MET A 76 14.262 -4.750 15.644 1.00 5.85 N ATOM 1106 CA MET A 76 14.295 -3.824 16.762 1.00 6.41 C ATOM 1107 C MET A 76 15.676 -3.809 17.422 1.00 7.34 C ATOM 1108 O MET A 76 16.000 -2.888 18.169 1.00 8.29 O ATOM 1109 CB MET A 76 13.241 -4.231 17.794 1.00 6.78 C ATOM 1110 CG MET A 76 12.297 -3.068 18.103 1.00 7.50 C ATOM 1111 SD MET A 76 12.882 -2.170 19.531 1.00 8.76 S ATOM 1112 CE MET A 76 11.967 -3.004 20.816 1.00 9.56 C ATOM 0 H MET A 76 14.022 -5.710 15.893 1.00 5.85 H new ATOM 0 HA MET A 76 14.082 -2.823 16.386 1.00 6.41 H new ATOM 0 HB2 MET A 76 12.668 -5.079 17.419 1.00 6.78 H new ATOM 0 HB3 MET A 76 13.732 -4.559 18.710 1.00 6.78 H new ATOM 0 HG2 MET A 76 12.235 -2.401 17.243 1.00 7.50 H new ATOM 0 HG3 MET A 76 11.291 -3.445 18.287 1.00 7.50 H new ATOM 0 HE1 MET A 76 12.215 -2.565 21.782 1.00 9.56 H new ATOM 0 HE2 MET A 76 10.898 -2.895 20.631 1.00 9.56 H new ATOM 0 HE3 MET A 76 12.228 -4.062 20.820 1.00 9.56 H new ATOM 1122 N GLY A 77 16.452 -4.840 17.119 1.00 7.50 N ATOM 1123 CA GLY A 77 17.789 -4.956 17.673 1.00 8.73 C ATOM 1124 C GLY A 77 18.838 -4.428 16.692 1.00 8.96 C ATOM 1125 O GLY A 77 20.018 -4.753 16.803 1.00 9.91 O ATOM 0 H GLY A 77 16.180 -5.602 16.497 1.00 7.50 H new ATOM 0 HA2 GLY A 77 17.848 -4.399 18.608 1.00 8.73 H new ATOM 0 HA3 GLY A 77 17.999 -5.999 17.909 1.00 8.73 H new ATOM 1129 N LEU A 78 18.368 -3.620 15.752 1.00 8.55 N ATOM 1130 CA LEU A 78 19.249 -3.043 14.752 1.00 9.29 C ATOM 1131 C LEU A 78 19.599 -1.608 15.153 1.00 9.92 C ATOM 1132 O LEU A 78 20.768 -1.225 15.143 1.00 10.79 O ATOM 1133 CB LEU A 78 18.625 -3.157 13.359 1.00 9.67 C ATOM 1134 CG LEU A 78 17.729 -4.374 13.123 1.00 9.74 C ATOM 1135 CD1 LEU A 78 17.618 -4.691 11.630 1.00 10.16 C ATOM 1136 CD2 LEU A 78 18.216 -5.578 13.931 1.00 9.91 C ATOM 0 H LEU A 78 17.388 -3.352 15.663 1.00 8.55 H new ATOM 0 HA LEU A 78 20.186 -3.598 14.704 1.00 9.29 H new ATOM 0 HB2 LEU A 78 18.039 -2.257 13.170 1.00 9.67 H new ATOM 0 HB3 LEU A 78 19.429 -3.174 12.623 1.00 9.67 H new ATOM 0 HG LEU A 78 16.726 -4.134 13.476 1.00 9.74 H new ATOM 0 HD11 LEU A 78 16.976 -5.560 11.489 1.00 10.16 H new ATOM 0 HD12 LEU A 78 17.190 -3.835 11.107 1.00 10.16 H new ATOM 0 HD13 LEU A 78 18.609 -4.903 11.228 1.00 10.16 H new ATOM 0 HD21 LEU A 78 17.562 -6.430 13.745 1.00 9.91 H new ATOM 0 HD22 LEU A 78 19.233 -5.830 13.631 1.00 9.91 H new ATOM 0 HD23 LEU A 78 18.201 -5.334 14.993 1.00 9.91 H new ATOM 1148 N ALA A 79 18.565 -0.855 15.498 1.00 9.89 N ATOM 1149 CA ALA A 79 18.749 0.528 15.902 1.00 11.18 C ATOM 1150 C ALA A 79 17.838 0.832 17.094 1.00 11.89 C ATOM 1151 O ALA A 79 18.307 1.275 18.141 1.00 13.02 O ATOM 1152 CB ALA A 79 18.477 1.449 14.711 1.00 11.90 C ATOM 0 H ALA A 79 17.597 -1.177 15.506 1.00 9.89 H new ATOM 0 HA ALA A 79 19.777 0.701 16.220 1.00 11.18 H new ATOM 0 HB1 ALA A 79 18.615 2.487 15.015 1.00 11.90 H new ATOM 0 HB2 ALA A 79 19.169 1.212 13.903 1.00 11.90 H new ATOM 0 HB3 ALA A 79 17.453 1.305 14.366 1.00 11.90 H new ATOM 1158 N TYR A 80 16.552 0.583 16.894 1.00 11.49 N ATOM 1159 CA TYR A 80 15.572 0.825 17.939 1.00 12.48 C ATOM 1160 C TYR A 80 16.145 0.486 19.316 1.00 13.36 C ATOM 1161 O TYR A 80 16.048 -0.652 19.771 1.00 13.54 O ATOM 1162 CB TYR A 80 14.400 -0.114 17.643 1.00 11.64 C ATOM 1163 CG TYR A 80 13.814 0.046 16.239 1.00 11.81 C ATOM 1164 CD1 TYR A 80 12.799 0.953 16.014 1.00 12.66 C ATOM 1165 CD2 TYR A 80 14.301 -0.716 15.197 1.00 11.62 C ATOM 1166 CE1 TYR A 80 12.247 1.104 14.693 1.00 13.34 C ATOM 1167 CE2 TYR A 80 13.749 -0.565 13.875 1.00 12.36 C ATOM 1168 CZ TYR A 80 12.749 0.338 13.688 1.00 13.17 C ATOM 1169 OH TYR A 80 12.228 0.480 12.440 1.00 14.23 O ATOM 0 H TYR A 80 16.166 0.216 16.024 1.00 11.49 H new ATOM 0 HA TYR A 80 15.275 1.874 17.952 1.00 12.48 H new ATOM 0 HB2 TYR A 80 14.732 -1.144 17.772 1.00 11.64 H new ATOM 0 HB3 TYR A 80 13.613 0.062 18.376 1.00 11.64 H new ATOM 0 HD1 TYR A 80 12.418 1.550 16.829 1.00 12.66 H new ATOM 0 HD2 TYR A 80 15.096 -1.426 15.372 1.00 11.62 H new ATOM 0 HE1 TYR A 80 11.452 1.810 14.504 1.00 13.34 H new ATOM 0 HE2 TYR A 80 14.121 -1.156 13.051 1.00 12.36 H new ATOM 0 HH TYR A 80 11.926 1.404 12.315 1.00 14.23 H new TER 1179 TYR A 80 HETATM 1180 FE1 SF4 A 81 -5.918 1.375 -1.876 1.00 0.51 FE HETATM 1181 FE2 SF4 A 81 -6.913 2.648 0.259 1.00 0.73 FE HETATM 1182 FE3 SF4 A 81 -4.120 2.120 0.178 1.00 0.83 FE HETATM 1183 FE4 SF4 A 81 -5.955 -0.048 0.443 1.00 0.76 FE HETATM 1184 S1 SF4 A 81 -5.749 1.650 1.858 1.00 0.91 S HETATM 1185 S2 SF4 A 81 -4.081 0.172 -0.888 1.00 0.76 S HETATM 1186 S3 SF4 A 81 -7.776 0.705 -0.860 1.00 0.54 S HETATM 1187 S4 SF4 A 81 -5.423 3.412 -1.200 1.00 0.68 S HETATM 1188 FE1 SF4 A 82 7.024 2.879 6.301 1.00 0.62 FE HETATM 1189 FE2 SF4 A 82 5.812 4.568 7.933 1.00 0.81 FE HETATM 1190 FE3 SF4 A 82 4.305 2.449 6.971 1.00 0.80 FE HETATM 1191 FE4 SF4 A 82 4.999 4.597 5.313 1.00 0.73 FE HETATM 1192 S1 SF4 A 82 3.738 4.608 7.140 1.00 0.92 S HETATM 1193 S2 SF4 A 82 5.168 2.238 4.937 1.00 0.78 S HETATM 1194 S3 SF4 A 82 7.168 5.075 6.010 1.00 0.71 S HETATM 1195 S4 SF4 A 82 6.247 2.423 8.307 1.00 0.79 S