USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 276 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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000841) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 129:sc= -4.72! USER MOD Single : A 14 GLN : amide:sc= -1.48 X(o=-1.5,f=-0.98) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.494 X(o=-0.49,f=-0.15) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.111) USER MOD Single : A 31 THR OG1 : rot -139:sc= -1.34 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -11.549 7.741 6.129 1.00 2.43 N ATOM 2 CA ALA A 2 -12.023 6.703 5.178 1.00 1.90 C ATOM 3 C ALA A 2 -11.012 6.484 4.057 1.00 1.44 C ATOM 4 O ALA A 2 -10.980 7.233 3.081 1.00 2.03 O ATOM 5 CB ALA A 2 -13.374 7.097 4.600 1.00 2.69 C ATOM 0 HA ALA A 2 -12.131 5.766 5.724 1.00 1.90 H new ATOM 0 HB1 ALA A 2 -13.710 6.328 3.905 1.00 2.69 H new ATOM 0 HB2 ALA A 2 -14.099 7.199 5.407 1.00 2.69 H new ATOM 0 HB3 ALA A 2 -13.281 8.047 4.074 1.00 2.69 H new ATOM 13 N CYS A 3 -10.186 5.453 4.205 1.00 0.88 N ATOM 14 CA CYS A 3 -9.172 5.134 3.206 1.00 0.81 C ATOM 15 C CYS A 3 -9.546 3.873 2.435 1.00 0.58 C ATOM 16 O CYS A 3 -10.440 3.130 2.840 1.00 0.52 O ATOM 17 CB CYS A 3 -7.808 4.950 3.877 1.00 1.15 C ATOM 18 SG CYS A 3 -6.542 6.141 3.333 1.00 1.56 S ATOM 0 H CYS A 3 -10.199 4.824 5.008 1.00 0.88 H new ATOM 0 HA CYS A 3 -9.115 5.964 2.502 1.00 0.81 H new ATOM 0 HB2 CYS A 3 -7.932 5.036 4.956 1.00 1.15 H new ATOM 0 HB3 CYS A 3 -7.450 3.940 3.677 1.00 1.15 H new ATOM 23 N LYS A 4 -8.854 3.633 1.326 1.00 0.55 N ATOM 24 CA LYS A 4 -9.117 2.456 0.507 1.00 0.36 C ATOM 25 C LYS A 4 -7.838 1.929 -0.122 1.00 0.31 C ATOM 26 O LYS A 4 -6.806 2.600 -0.118 1.00 0.47 O ATOM 27 CB LYS A 4 -10.147 2.773 -0.579 1.00 0.48 C ATOM 28 CG LYS A 4 -11.497 3.208 -0.031 1.00 0.75 C ATOM 29 CD LYS A 4 -12.235 2.046 0.616 1.00 1.06 C ATOM 30 CE LYS A 4 -13.723 2.334 0.753 1.00 1.86 C ATOM 31 NZ LYS A 4 -14.155 2.361 2.177 1.00 2.42 N ATOM 0 H LYS A 4 -8.110 4.236 0.975 1.00 0.55 H new ATOM 0 HA LYS A 4 -9.522 1.682 1.159 1.00 0.36 H new ATOM 0 HB2 LYS A 4 -9.754 3.561 -1.221 1.00 0.48 H new ATOM 0 HB3 LYS A 4 -10.286 1.891 -1.205 1.00 0.48 H new ATOM 0 HG2 LYS A 4 -11.355 4.003 0.701 1.00 0.75 H new ATOM 0 HG3 LYS A 4 -12.102 3.621 -0.838 1.00 0.75 H new ATOM 0 HD2 LYS A 4 -12.092 1.145 0.019 1.00 1.06 H new ATOM 0 HD3 LYS A 4 -11.810 1.847 1.600 1.00 1.06 H new ATOM 0 HE2 LYS A 4 -13.952 3.292 0.286 1.00 1.86 H new ATOM 0 HE3 LYS A 4 -14.291 1.574 0.216 1.00 1.86 H new ATOM 0 HZ1 LYS A 4 -15.175 2.560 2.227 1.00 2.42 H new ATOM 0 HZ2 LYS A 4 -13.961 1.439 2.616 1.00 2.42 H new ATOM 0 HZ3 LYS A 4 -13.632 3.103 2.684 1.00 2.42 H new ATOM 45 N ASP A 5 -7.911 0.712 -0.645 1.00 0.20 N ATOM 46 CA ASP A 5 -6.764 0.077 -1.259 1.00 0.25 C ATOM 47 C ASP A 5 -7.040 -0.317 -2.702 1.00 0.23 C ATOM 48 O ASP A 5 -8.075 -0.905 -3.016 1.00 0.26 O ATOM 49 CB ASP A 5 -6.363 -1.152 -0.449 1.00 0.32 C ATOM 50 CG ASP A 5 -7.507 -2.133 -0.277 1.00 0.40 C ATOM 51 OD1 ASP A 5 -8.005 -2.651 -1.298 1.00 1.24 O ATOM 52 OD2 ASP A 5 -7.905 -2.383 0.880 1.00 1.11 O ATOM 0 H ASP A 5 -8.760 0.146 -0.654 1.00 0.20 H new ATOM 0 HA ASP A 5 -5.946 0.797 -1.266 1.00 0.25 H new ATOM 0 HB2 ASP A 5 -5.530 -1.653 -0.943 1.00 0.32 H new ATOM 0 HB3 ASP A 5 -6.008 -0.837 0.532 1.00 0.32 H new ATOM 57 N TYR A 6 -6.095 0.004 -3.570 1.00 0.19 N ATOM 58 CA TYR A 6 -6.208 -0.323 -4.987 1.00 0.20 C ATOM 59 C TYR A 6 -6.053 -1.828 -5.213 1.00 0.19 C ATOM 60 O TYR A 6 -6.435 -2.348 -6.261 1.00 0.23 O ATOM 61 CB TYR A 6 -5.150 0.438 -5.791 1.00 0.20 C ATOM 62 CG TYR A 6 -5.734 1.404 -6.797 1.00 0.41 C ATOM 63 CD1 TYR A 6 -6.481 2.499 -6.383 1.00 1.24 C ATOM 64 CD2 TYR A 6 -5.536 1.222 -8.159 1.00 1.37 C ATOM 65 CE1 TYR A 6 -7.016 3.385 -7.299 1.00 1.33 C ATOM 66 CE2 TYR A 6 -6.067 2.104 -9.081 1.00 1.54 C ATOM 67 CZ TYR A 6 -6.806 3.183 -8.646 1.00 0.94 C ATOM 68 OH TYR A 6 -7.336 4.063 -9.561 1.00 1.21 O ATOM 0 H TYR A 6 -5.236 0.493 -3.319 1.00 0.19 H new ATOM 0 HA TYR A 6 -7.199 -0.024 -5.327 1.00 0.20 H new ATOM 0 HB2 TYR A 6 -4.508 0.987 -5.102 1.00 0.20 H new ATOM 0 HB3 TYR A 6 -4.517 -0.279 -6.313 1.00 0.20 H new ATOM 0 HD1 TYR A 6 -6.647 2.661 -5.328 1.00 1.24 H new ATOM 0 HD2 TYR A 6 -4.958 0.378 -8.504 1.00 1.37 H new ATOM 0 HE1 TYR A 6 -7.596 4.231 -6.961 1.00 1.33 H new ATOM 0 HE2 TYR A 6 -5.904 1.949 -10.137 1.00 1.54 H new ATOM 0 HH TYR A 6 -7.095 3.778 -10.467 1.00 1.21 H new ATOM 78 N LEU A 7 -5.489 -2.521 -4.225 1.00 0.18 N ATOM 79 CA LEU A 7 -5.283 -3.964 -4.320 1.00 0.19 C ATOM 80 C LEU A 7 -5.708 -4.654 -3.029 1.00 0.20 C ATOM 81 O LEU A 7 -6.082 -3.990 -2.062 1.00 0.20 O ATOM 82 CB LEU A 7 -3.816 -4.265 -4.629 1.00 0.18 C ATOM 83 CG LEU A 7 -3.465 -4.241 -6.116 1.00 0.21 C ATOM 84 CD1 LEU A 7 -2.046 -3.744 -6.315 1.00 0.24 C ATOM 85 CD2 LEU A 7 -3.642 -5.619 -6.738 1.00 0.21 C ATOM 0 H LEU A 7 -5.167 -2.106 -3.350 1.00 0.18 H new ATOM 0 HA LEU A 7 -5.900 -4.351 -5.131 1.00 0.19 H new ATOM 0 HB2 LEU A 7 -3.192 -3.538 -4.109 1.00 0.18 H new ATOM 0 HB3 LEU A 7 -3.566 -5.246 -4.225 1.00 0.18 H new ATOM 0 HG LEU A 7 -4.147 -3.555 -6.617 1.00 0.21 H new ATOM 0 HD11 LEU A 7 -1.810 -3.732 -7.379 1.00 0.24 H new ATOM 0 HD12 LEU A 7 -1.954 -2.735 -5.912 1.00 0.24 H new ATOM 0 HD13 LEU A 7 -1.352 -4.406 -5.797 1.00 0.24 H new ATOM 0 HD21 LEU A 7 -3.386 -5.576 -7.797 1.00 0.21 H new ATOM 0 HD22 LEU A 7 -2.988 -6.332 -6.235 1.00 0.21 H new ATOM 0 HD23 LEU A 7 -4.679 -5.937 -6.628 1.00 0.21 H new ATOM 97 N PRO A 8 -5.651 -5.996 -2.982 1.00 0.21 N ATOM 98 CA PRO A 8 -6.024 -6.753 -1.801 1.00 0.23 C ATOM 99 C PRO A 8 -4.884 -6.853 -0.804 1.00 0.21 C ATOM 100 O PRO A 8 -3.738 -6.517 -1.103 1.00 0.18 O ATOM 101 CB PRO A 8 -6.398 -8.111 -2.358 1.00 0.26 C ATOM 102 CG PRO A 8 -5.488 -8.286 -3.511 1.00 0.25 C ATOM 103 CD PRO A 8 -5.198 -6.901 -4.060 1.00 0.22 C ATOM 0 HA PRO A 8 -6.834 -6.284 -1.243 1.00 0.23 H new ATOM 0 HB2 PRO A 8 -6.260 -8.898 -1.617 1.00 0.26 H new ATOM 0 HB3 PRO A 8 -7.443 -8.143 -2.666 1.00 0.26 H new ATOM 0 HG2 PRO A 8 -4.566 -8.780 -3.204 1.00 0.25 H new ATOM 0 HG3 PRO A 8 -5.948 -8.915 -4.273 1.00 0.25 H new ATOM 0 HD2 PRO A 8 -4.138 -6.769 -4.275 1.00 0.22 H new ATOM 0 HD3 PRO A 8 -5.737 -6.718 -4.990 1.00 0.22 H new ATOM 111 N LYS A 9 -5.223 -7.302 0.384 1.00 0.23 N ATOM 112 CA LYS A 9 -4.260 -7.445 1.473 1.00 0.23 C ATOM 113 C LYS A 9 -3.038 -8.261 1.052 1.00 0.22 C ATOM 114 O LYS A 9 -1.976 -8.158 1.665 1.00 0.22 O ATOM 115 CB LYS A 9 -4.929 -8.096 2.683 1.00 0.26 C ATOM 116 CG LYS A 9 -6.189 -7.377 3.140 1.00 0.30 C ATOM 117 CD LYS A 9 -5.885 -6.355 4.224 1.00 1.00 C ATOM 118 CE LYS A 9 -5.568 -7.027 5.550 1.00 1.48 C ATOM 119 NZ LYS A 9 -6.799 -7.499 6.243 1.00 2.12 N ATOM 0 H LYS A 9 -6.173 -7.581 0.631 1.00 0.23 H new ATOM 0 HA LYS A 9 -3.915 -6.446 1.739 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -5.178 -9.129 2.439 1.00 0.26 H new ATOM 0 HB3 LYS A 9 -4.218 -8.126 3.509 1.00 0.26 H new ATOM 0 HG2 LYS A 9 -6.654 -6.879 2.289 1.00 0.30 H new ATOM 0 HG3 LYS A 9 -6.908 -8.105 3.516 1.00 0.30 H new ATOM 0 HD2 LYS A 9 -5.041 -5.737 3.917 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -6.739 -5.689 4.347 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -4.902 -7.872 5.378 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -5.035 -6.327 6.193 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -6.541 -7.936 7.151 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -7.432 -6.692 6.415 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -7.286 -8.199 5.648 1.00 2.12 H new ATOM 133 N SER A 10 -3.193 -9.076 0.016 1.00 0.22 N ATOM 134 CA SER A 10 -2.097 -9.910 -0.466 1.00 0.23 C ATOM 135 C SER A 10 -1.103 -9.111 -1.308 1.00 0.22 C ATOM 136 O SER A 10 0.039 -9.534 -1.494 1.00 0.24 O ATOM 137 CB SER A 10 -2.646 -11.079 -1.285 1.00 0.27 C ATOM 138 OG SER A 10 -3.874 -11.544 -0.752 1.00 1.24 O ATOM 0 H SER A 10 -4.064 -9.178 -0.506 1.00 0.22 H new ATOM 0 HA SER A 10 -1.566 -10.291 0.407 1.00 0.23 H new ATOM 0 HB2 SER A 10 -2.790 -10.766 -2.319 1.00 0.27 H new ATOM 0 HB3 SER A 10 -1.920 -11.892 -1.296 1.00 0.27 H new ATOM 0 HG SER A 10 -4.205 -12.290 -1.295 1.00 1.24 H new ATOM 144 N GLU A 11 -1.537 -7.966 -1.828 1.00 0.23 N ATOM 145 CA GLU A 11 -0.676 -7.134 -2.660 1.00 0.26 C ATOM 146 C GLU A 11 -0.080 -5.987 -1.868 1.00 0.26 C ATOM 147 O GLU A 11 1.071 -5.601 -2.071 1.00 0.30 O ATOM 148 CB GLU A 11 -1.500 -6.557 -3.803 1.00 0.31 C ATOM 149 CG GLU A 11 -1.228 -7.193 -5.154 1.00 0.38 C ATOM 150 CD GLU A 11 -0.466 -6.276 -6.091 1.00 0.53 C ATOM 151 OE1 GLU A 11 0.275 -5.402 -5.594 1.00 1.31 O ATOM 152 OE2 GLU A 11 -0.612 -6.430 -7.322 1.00 1.16 O ATOM 0 H GLU A 11 -2.477 -7.595 -1.688 1.00 0.23 H new ATOM 0 HA GLU A 11 0.136 -7.755 -3.037 1.00 0.26 H new ATOM 0 HB2 GLU A 11 -2.558 -6.673 -3.567 1.00 0.31 H new ATOM 0 HB3 GLU A 11 -1.304 -5.487 -3.872 1.00 0.31 H new ATOM 0 HG2 GLU A 11 -0.660 -8.112 -5.010 1.00 0.38 H new ATOM 0 HG3 GLU A 11 -2.175 -7.473 -5.616 1.00 0.38 H new ATOM 159 N CYS A 12 -0.883 -5.435 -0.981 1.00 0.26 N ATOM 160 CA CYS A 12 -0.462 -4.316 -0.168 1.00 0.30 C ATOM 161 C CYS A 12 0.016 -4.790 1.192 1.00 0.24 C ATOM 162 O CYS A 12 -0.773 -5.242 2.022 1.00 0.28 O ATOM 163 CB CYS A 12 -1.617 -3.335 -0.030 1.00 0.46 C ATOM 164 SG CYS A 12 -1.685 -2.093 -1.342 1.00 0.80 S ATOM 0 H CYS A 12 -1.838 -5.747 -0.805 1.00 0.26 H new ATOM 0 HA CYS A 12 0.375 -3.813 -0.652 1.00 0.30 H new ATOM 0 HB2 CYS A 12 -2.554 -3.891 -0.021 1.00 0.46 H new ATOM 0 HB3 CYS A 12 -1.538 -2.829 0.932 1.00 0.46 H new ATOM 169 N THR A 13 1.319 -4.694 1.406 1.00 0.22 N ATOM 170 CA THR A 13 1.920 -5.121 2.656 1.00 0.20 C ATOM 171 C THR A 13 2.617 -3.952 3.332 1.00 0.22 C ATOM 172 O THR A 13 3.219 -3.114 2.663 1.00 0.23 O ATOM 173 CB THR A 13 2.916 -6.257 2.389 1.00 0.19 C ATOM 174 OG1 THR A 13 3.767 -5.933 1.308 1.00 0.19 O ATOM 175 CG2 THR A 13 2.243 -7.572 2.053 1.00 0.21 C ATOM 0 H THR A 13 1.982 -4.322 0.726 1.00 0.22 H new ATOM 0 HA THR A 13 1.138 -5.485 3.322 1.00 0.20 H new ATOM 0 HB THR A 13 3.477 -6.373 3.316 1.00 0.19 H new ATOM 0 HG1 THR A 13 4.700 -6.066 1.575 1.00 0.19 H new ATOM 0 HG21 THR A 13 3.002 -8.334 1.875 1.00 0.21 H new ATOM 0 HG22 THR A 13 1.608 -7.879 2.884 1.00 0.21 H new ATOM 0 HG23 THR A 13 1.634 -7.451 1.157 1.00 0.21 H new ATOM 183 N GLN A 14 2.546 -3.899 4.661 1.00 0.29 N ATOM 184 CA GLN A 14 3.195 -2.826 5.409 1.00 0.33 C ATOM 185 C GLN A 14 4.629 -2.657 4.921 1.00 0.28 C ATOM 186 O GLN A 14 5.187 -1.560 4.941 1.00 0.31 O ATOM 187 CB GLN A 14 3.165 -3.125 6.908 1.00 0.42 C ATOM 188 CG GLN A 14 1.791 -2.938 7.534 1.00 0.72 C ATOM 189 CD GLN A 14 0.844 -4.082 7.221 1.00 0.88 C ATOM 190 OE1 GLN A 14 0.830 -5.096 7.918 1.00 1.81 O ATOM 191 NE2 GLN A 14 0.045 -3.925 6.169 1.00 0.77 N ATOM 0 H GLN A 14 2.050 -4.580 5.237 1.00 0.29 H new ATOM 0 HA GLN A 14 2.653 -1.895 5.241 1.00 0.33 H new ATOM 0 HB2 GLN A 14 3.495 -4.151 7.073 1.00 0.42 H new ATOM 0 HB3 GLN A 14 3.879 -2.475 7.415 1.00 0.42 H new ATOM 0 HG2 GLN A 14 1.898 -2.846 8.615 1.00 0.72 H new ATOM 0 HG3 GLN A 14 1.357 -2.004 7.176 1.00 0.72 H new ATOM 0 HE21 GLN A 14 0.090 -3.068 5.618 1.00 0.77 H new ATOM 0 HE22 GLN A 14 -0.612 -4.662 5.913 1.00 0.77 H new ATOM 200 N PHE A 15 5.198 -3.760 4.446 1.00 0.25 N ATOM 201 CA PHE A 15 6.543 -3.768 3.902 1.00 0.26 C ATOM 202 C PHE A 15 6.641 -2.841 2.695 1.00 0.22 C ATOM 203 O PHE A 15 7.632 -2.133 2.521 1.00 0.24 O ATOM 204 CB PHE A 15 6.922 -5.196 3.506 1.00 0.29 C ATOM 205 CG PHE A 15 7.821 -5.874 4.498 1.00 0.37 C ATOM 206 CD1 PHE A 15 9.176 -5.589 4.522 1.00 1.25 C ATOM 207 CD2 PHE A 15 7.317 -6.793 5.404 1.00 1.14 C ATOM 208 CE1 PHE A 15 10.013 -6.206 5.429 1.00 1.29 C ATOM 209 CE2 PHE A 15 8.149 -7.415 6.315 1.00 1.17 C ATOM 210 CZ PHE A 15 9.500 -7.121 6.328 1.00 0.52 C ATOM 0 H PHE A 15 4.737 -4.670 4.429 1.00 0.25 H new ATOM 0 HA PHE A 15 7.236 -3.407 4.663 1.00 0.26 H new ATOM 0 HB2 PHE A 15 6.013 -5.786 3.389 1.00 0.29 H new ATOM 0 HB3 PHE A 15 7.416 -5.176 2.534 1.00 0.29 H new ATOM 0 HD1 PHE A 15 9.583 -4.875 3.822 1.00 1.25 H new ATOM 0 HD2 PHE A 15 6.262 -7.026 5.398 1.00 1.14 H new ATOM 0 HE1 PHE A 15 11.068 -5.974 5.436 1.00 1.29 H new ATOM 0 HE2 PHE A 15 7.745 -8.130 7.016 1.00 1.17 H new ATOM 0 HZ PHE A 15 10.153 -7.605 7.039 1.00 0.52 H new ATOM 220 N ARG A 16 5.603 -2.852 1.867 1.00 0.19 N ATOM 221 CA ARG A 16 5.560 -2.016 0.672 1.00 0.20 C ATOM 222 C ARG A 16 5.778 -0.550 1.015 1.00 0.17 C ATOM 223 O ARG A 16 6.586 0.121 0.383 1.00 0.19 O ATOM 224 CB ARG A 16 4.225 -2.202 -0.053 1.00 0.32 C ATOM 225 CG ARG A 16 3.968 -3.632 -0.477 1.00 0.24 C ATOM 226 CD ARG A 16 4.894 -4.056 -1.606 1.00 0.40 C ATOM 227 NE ARG A 16 6.082 -4.746 -1.110 1.00 0.78 N ATOM 228 CZ ARG A 16 6.098 -6.027 -0.747 1.00 0.89 C ATOM 229 NH1 ARG A 16 4.994 -6.759 -0.820 1.00 1.49 N ATOM 230 NH2 ARG A 16 7.222 -6.577 -0.308 1.00 1.39 N ATOM 0 H ARG A 16 4.776 -3.433 2.002 1.00 0.19 H new ATOM 0 HA ARG A 16 6.369 -2.327 0.012 1.00 0.20 H new ATOM 0 HB2 ARG A 16 3.416 -1.873 0.599 1.00 0.32 H new ATOM 0 HB3 ARG A 16 4.205 -1.560 -0.934 1.00 0.32 H new ATOM 0 HG2 ARG A 16 4.106 -4.296 0.377 1.00 0.24 H new ATOM 0 HG3 ARG A 16 2.931 -3.736 -0.797 1.00 0.24 H new ATOM 0 HD2 ARG A 16 4.354 -4.710 -2.291 1.00 0.40 H new ATOM 0 HD3 ARG A 16 5.197 -3.178 -2.176 1.00 0.40 H new ATOM 0 HE ARG A 16 6.950 -4.216 -1.037 1.00 0.78 H new ATOM 0 HH11 ARG A 16 4.126 -6.341 -1.156 1.00 1.49 H new ATOM 0 HH12 ARG A 16 5.013 -7.740 -0.540 1.00 1.49 H new ATOM 0 HH21 ARG A 16 8.074 -6.019 -0.249 1.00 1.39 H new ATOM 0 HH22 ARG A 16 7.235 -7.558 -0.030 1.00 1.39 H new ATOM 244 N CYS A 17 5.064 -0.052 2.014 1.00 0.24 N ATOM 245 CA CYS A 17 5.210 1.342 2.414 1.00 0.33 C ATOM 246 C CYS A 17 6.565 1.590 3.060 1.00 0.34 C ATOM 247 O CYS A 17 7.053 2.718 3.094 1.00 0.45 O ATOM 248 CB CYS A 17 4.097 1.753 3.368 1.00 0.48 C ATOM 249 SG CYS A 17 2.553 2.236 2.536 1.00 0.58 S ATOM 0 H CYS A 17 4.385 -0.584 2.558 1.00 0.24 H new ATOM 0 HA CYS A 17 5.141 1.950 1.512 1.00 0.33 H new ATOM 0 HB2 CYS A 17 3.889 0.925 4.046 1.00 0.48 H new ATOM 0 HB3 CYS A 17 4.445 2.586 3.979 1.00 0.48 H new ATOM 254 N ARG A 18 7.167 0.535 3.577 1.00 0.30 N ATOM 255 CA ARG A 18 8.469 0.648 4.221 1.00 0.40 C ATOM 256 C ARG A 18 9.545 1.035 3.239 1.00 0.41 C ATOM 257 O ARG A 18 10.375 1.908 3.496 1.00 0.51 O ATOM 258 CB ARG A 18 8.885 -0.698 4.818 1.00 0.45 C ATOM 259 CG ARG A 18 9.255 -0.625 6.291 1.00 0.60 C ATOM 260 CD ARG A 18 10.645 -1.186 6.549 1.00 1.08 C ATOM 261 NE ARG A 18 10.765 -1.755 7.890 1.00 1.48 N ATOM 262 CZ ARG A 18 11.926 -1.957 8.508 1.00 2.14 C ATOM 263 NH1 ARG A 18 13.069 -1.641 7.911 1.00 2.62 N ATOM 264 NH2 ARG A 18 11.945 -2.478 9.727 1.00 2.87 N ATOM 0 H ARG A 18 6.779 -0.408 3.565 1.00 0.30 H new ATOM 0 HA ARG A 18 8.368 1.414 4.990 1.00 0.40 H new ATOM 0 HB2 ARG A 18 8.068 -1.409 4.692 1.00 0.45 H new ATOM 0 HB3 ARG A 18 9.735 -1.087 4.258 1.00 0.45 H new ATOM 0 HG2 ARG A 18 9.213 0.411 6.626 1.00 0.60 H new ATOM 0 HG3 ARG A 18 8.523 -1.180 6.878 1.00 0.60 H new ATOM 0 HD2 ARG A 18 10.870 -1.953 5.808 1.00 1.08 H new ATOM 0 HD3 ARG A 18 11.384 -0.395 6.423 1.00 1.08 H new ATOM 0 HE ARG A 18 9.909 -2.012 8.381 1.00 1.48 H new ATOM 0 HH11 ARG A 18 13.061 -1.241 6.973 1.00 2.62 H new ATOM 0 HH12 ARG A 18 13.955 -1.798 8.391 1.00 2.62 H new ATOM 0 HH21 ARG A 18 11.070 -2.724 10.190 1.00 2.87 H new ATOM 0 HH22 ARG A 18 12.834 -2.633 10.201 1.00 2.87 H new ATOM 278 N THR A 19 9.565 0.302 2.155 1.00 0.36 N ATOM 279 CA THR A 19 10.580 0.455 1.143 1.00 0.41 C ATOM 280 C THR A 19 10.033 0.908 -0.217 1.00 0.38 C ATOM 281 O THR A 19 10.725 1.594 -0.969 1.00 0.59 O ATOM 282 CB THR A 19 11.281 -0.889 1.068 1.00 0.48 C ATOM 283 OG1 THR A 19 12.201 -0.947 -0.007 1.00 0.56 O ATOM 284 CG2 THR A 19 10.310 -2.039 0.938 1.00 0.46 C ATOM 0 H THR A 19 8.875 -0.421 1.948 1.00 0.36 H new ATOM 0 HA THR A 19 11.269 1.256 1.412 1.00 0.41 H new ATOM 0 HB THR A 19 11.820 -0.988 2.010 1.00 0.48 H new ATOM 0 HG1 THR A 19 12.633 -1.827 -0.021 1.00 0.56 H new ATOM 0 HG21 THR A 19 10.862 -2.978 0.888 1.00 0.46 H new ATOM 0 HG22 THR A 19 9.646 -2.054 1.802 1.00 0.46 H new ATOM 0 HG23 THR A 19 9.720 -1.916 0.030 1.00 0.46 H new ATOM 292 N SER A 20 8.803 0.514 -0.535 1.00 0.33 N ATOM 293 CA SER A 20 8.187 0.876 -1.816 1.00 0.32 C ATOM 294 C SER A 20 7.266 2.088 -1.677 1.00 0.28 C ATOM 295 O SER A 20 6.276 2.049 -0.949 1.00 0.42 O ATOM 296 CB SER A 20 7.403 -0.311 -2.378 1.00 0.35 C ATOM 297 OG SER A 20 8.209 -1.090 -3.246 1.00 0.73 O ATOM 0 H SER A 20 8.212 -0.054 0.072 1.00 0.33 H new ATOM 0 HA SER A 20 8.989 1.141 -2.505 1.00 0.32 H new ATOM 0 HB2 SER A 20 7.040 -0.932 -1.559 1.00 0.35 H new ATOM 0 HB3 SER A 20 6.527 0.050 -2.917 1.00 0.35 H new ATOM 0 HG SER A 20 7.685 -1.843 -3.591 1.00 0.73 H new ATOM 303 N MET A 21 7.601 3.165 -2.383 1.00 0.27 N ATOM 304 CA MET A 21 6.812 4.395 -2.337 1.00 0.25 C ATOM 305 C MET A 21 5.559 4.305 -3.212 1.00 0.25 C ATOM 306 O MET A 21 4.515 4.861 -2.872 1.00 0.38 O ATOM 307 CB MET A 21 7.668 5.581 -2.788 1.00 0.35 C ATOM 308 CG MET A 21 8.218 6.409 -1.637 1.00 0.42 C ATOM 309 SD MET A 21 10.004 6.244 -1.448 1.00 0.95 S ATOM 310 CE MET A 21 10.579 7.600 -2.467 1.00 1.66 C ATOM 0 H MET A 21 8.415 3.212 -2.995 1.00 0.27 H new ATOM 0 HA MET A 21 6.490 4.539 -1.306 1.00 0.25 H new ATOM 0 HB2 MET A 21 8.499 5.211 -3.388 1.00 0.35 H new ATOM 0 HB3 MET A 21 7.071 6.224 -3.434 1.00 0.35 H new ATOM 0 HG2 MET A 21 7.970 7.458 -1.799 1.00 0.42 H new ATOM 0 HG3 MET A 21 7.730 6.105 -0.711 1.00 0.42 H new ATOM 0 HE1 MET A 21 11.668 7.630 -2.452 1.00 1.66 H new ATOM 0 HE2 MET A 21 10.234 7.457 -3.491 1.00 1.66 H new ATOM 0 HE3 MET A 21 10.185 8.539 -2.079 1.00 1.66 H new ATOM 320 N LYS A 22 5.674 3.623 -4.345 1.00 0.28 N ATOM 321 CA LYS A 22 4.556 3.484 -5.276 1.00 0.35 C ATOM 322 C LYS A 22 3.340 2.821 -4.625 1.00 0.32 C ATOM 323 O LYS A 22 2.227 3.343 -4.690 1.00 0.47 O ATOM 324 CB LYS A 22 4.995 2.673 -6.499 1.00 0.45 C ATOM 325 CG LYS A 22 3.883 2.431 -7.508 1.00 0.58 C ATOM 326 CD LYS A 22 4.237 1.307 -8.468 1.00 1.33 C ATOM 327 CE LYS A 22 4.828 1.842 -9.764 1.00 1.62 C ATOM 328 NZ LYS A 22 6.183 1.283 -10.028 1.00 2.35 N ATOM 0 H LYS A 22 6.530 3.156 -4.643 1.00 0.28 H new ATOM 0 HA LYS A 22 4.259 4.487 -5.581 1.00 0.35 H new ATOM 0 HB2 LYS A 22 5.814 3.194 -6.994 1.00 0.45 H new ATOM 0 HB3 LYS A 22 5.385 1.712 -6.165 1.00 0.45 H new ATOM 0 HG2 LYS A 22 2.960 2.185 -6.982 1.00 0.58 H new ATOM 0 HG3 LYS A 22 3.695 3.346 -8.070 1.00 0.58 H new ATOM 0 HD2 LYS A 22 4.950 0.633 -7.993 1.00 1.33 H new ATOM 0 HD3 LYS A 22 3.344 0.722 -8.689 1.00 1.33 H new ATOM 0 HE2 LYS A 22 4.166 1.596 -10.594 1.00 1.62 H new ATOM 0 HE3 LYS A 22 4.887 2.929 -9.715 1.00 1.62 H new ATOM 0 HZ1 LYS A 22 6.551 1.672 -10.920 1.00 2.35 H new ATOM 0 HZ2 LYS A 22 6.822 1.539 -9.248 1.00 2.35 H new ATOM 0 HZ3 LYS A 22 6.123 0.247 -10.101 1.00 2.35 H new ATOM 342 N TYR A 23 3.557 1.661 -4.021 1.00 0.24 N ATOM 343 CA TYR A 23 2.481 0.906 -3.380 1.00 0.23 C ATOM 344 C TYR A 23 1.736 1.728 -2.335 1.00 0.25 C ATOM 345 O TYR A 23 0.580 1.448 -2.019 1.00 0.33 O ATOM 346 CB TYR A 23 3.048 -0.339 -2.706 1.00 0.25 C ATOM 347 CG TYR A 23 3.329 -1.472 -3.657 1.00 0.25 C ATOM 348 CD1 TYR A 23 4.032 -1.257 -4.833 1.00 1.16 C ATOM 349 CD2 TYR A 23 2.897 -2.756 -3.373 1.00 1.26 C ATOM 350 CE1 TYR A 23 4.296 -2.297 -5.703 1.00 1.18 C ATOM 351 CE2 TYR A 23 3.154 -3.802 -4.234 1.00 1.26 C ATOM 352 CZ TYR A 23 3.855 -3.569 -5.399 1.00 0.36 C ATOM 353 OH TYR A 23 4.116 -4.609 -6.261 1.00 0.44 O ATOM 0 H TYR A 23 4.473 1.217 -3.960 1.00 0.24 H new ATOM 0 HA TYR A 23 1.776 0.633 -4.165 1.00 0.23 H new ATOM 0 HB2 TYR A 23 3.971 -0.073 -2.190 1.00 0.25 H new ATOM 0 HB3 TYR A 23 2.345 -0.681 -1.946 1.00 0.25 H new ATOM 0 HD1 TYR A 23 4.378 -0.262 -5.072 1.00 1.16 H new ATOM 0 HD2 TYR A 23 2.349 -2.942 -2.461 1.00 1.26 H new ATOM 0 HE1 TYR A 23 4.844 -2.116 -6.616 1.00 1.18 H new ATOM 0 HE2 TYR A 23 2.809 -4.798 -3.998 1.00 1.26 H new ATOM 0 HH TYR A 23 3.738 -5.437 -5.898 1.00 0.44 H new ATOM 363 N ARG A 24 2.415 2.714 -1.777 1.00 0.25 N ATOM 364 CA ARG A 24 1.826 3.549 -0.729 1.00 0.29 C ATOM 365 C ARG A 24 0.808 4.545 -1.275 1.00 0.31 C ATOM 366 O ARG A 24 -0.358 4.534 -0.885 1.00 0.32 O ATOM 367 CB ARG A 24 2.920 4.319 0.020 1.00 0.35 C ATOM 368 CG ARG A 24 4.279 3.644 0.005 1.00 0.36 C ATOM 369 CD ARG A 24 5.235 4.297 0.989 1.00 0.31 C ATOM 370 NE ARG A 24 6.584 3.747 0.883 1.00 0.36 N ATOM 371 CZ ARG A 24 7.693 4.439 1.145 1.00 0.39 C ATOM 372 NH1 ARG A 24 7.620 5.700 1.554 1.00 0.38 N ATOM 373 NH2 ARG A 24 8.879 3.864 1.009 1.00 0.47 N ATOM 0 H ARG A 24 3.373 2.961 -2.027 1.00 0.25 H new ATOM 0 HA ARG A 24 1.307 2.872 -0.051 1.00 0.29 H new ATOM 0 HB2 ARG A 24 3.015 5.312 -0.420 1.00 0.35 H new ATOM 0 HB3 ARG A 24 2.607 4.457 1.055 1.00 0.35 H new ATOM 0 HG2 ARG A 24 4.165 2.589 0.252 1.00 0.36 H new ATOM 0 HG3 ARG A 24 4.700 3.692 -0.999 1.00 0.36 H new ATOM 0 HD2 ARG A 24 5.265 5.371 0.807 1.00 0.31 H new ATOM 0 HD3 ARG A 24 4.864 4.156 2.004 1.00 0.31 H new ATOM 0 HE ARG A 24 6.684 2.775 0.591 1.00 0.36 H new ATOM 0 HH11 ARG A 24 6.710 6.147 1.670 1.00 0.38 H new ATOM 0 HH12 ARG A 24 8.474 6.222 1.752 1.00 0.38 H new ATOM 0 HH21 ARG A 24 8.943 2.893 0.704 1.00 0.47 H new ATOM 0 HH22 ARG A 24 9.728 4.393 1.209 1.00 0.47 H new ATOM 387 N LEU A 25 1.265 5.426 -2.147 1.00 0.32 N ATOM 388 CA LEU A 25 0.406 6.457 -2.716 1.00 0.37 C ATOM 389 C LEU A 25 -0.202 6.042 -4.049 1.00 0.36 C ATOM 390 O LEU A 25 -1.351 6.365 -4.348 1.00 0.39 O ATOM 391 CB LEU A 25 1.216 7.737 -2.899 1.00 0.42 C ATOM 392 CG LEU A 25 2.133 8.112 -1.722 1.00 0.43 C ATOM 393 CD1 LEU A 25 1.518 7.705 -0.385 1.00 0.42 C ATOM 394 CD2 LEU A 25 3.509 7.481 -1.892 1.00 0.42 C ATOM 0 H LEU A 25 2.229 5.450 -2.479 1.00 0.32 H new ATOM 0 HA LEU A 25 -0.420 6.618 -2.023 1.00 0.37 H new ATOM 0 HB2 LEU A 25 1.827 7.635 -3.796 1.00 0.42 H new ATOM 0 HB3 LEU A 25 0.525 8.561 -3.076 1.00 0.42 H new ATOM 0 HG LEU A 25 2.245 9.196 -1.721 1.00 0.43 H new ATOM 0 HD11 LEU A 25 2.191 7.984 0.425 1.00 0.42 H new ATOM 0 HD12 LEU A 25 0.563 8.213 -0.254 1.00 0.42 H new ATOM 0 HD13 LEU A 25 1.360 6.627 -0.370 1.00 0.42 H new ATOM 0 HD21 LEU A 25 4.143 7.758 -1.050 1.00 0.42 H new ATOM 0 HD22 LEU A 25 3.410 6.396 -1.930 1.00 0.42 H new ATOM 0 HD23 LEU A 25 3.960 7.837 -2.818 1.00 0.42 H new ATOM 406 N ASN A 26 0.589 5.361 -4.862 1.00 0.34 N ATOM 407 CA ASN A 26 0.146 4.943 -6.185 1.00 0.36 C ATOM 408 C ASN A 26 -0.887 3.817 -6.125 1.00 0.32 C ATOM 409 O ASN A 26 -1.838 3.806 -6.906 1.00 0.38 O ATOM 410 CB ASN A 26 1.355 4.515 -7.006 1.00 0.37 C ATOM 411 CG ASN A 26 1.164 4.763 -8.490 1.00 0.54 C ATOM 412 OD1 ASN A 26 0.053 4.657 -9.010 1.00 1.22 O ATOM 413 ND2 ASN A 26 2.249 5.095 -9.180 1.00 1.28 N ATOM 0 H ASN A 26 1.543 5.085 -4.630 1.00 0.34 H new ATOM 0 HA ASN A 26 -0.345 5.792 -6.660 1.00 0.36 H new ATOM 0 HB2 ASN A 26 2.236 5.057 -6.660 1.00 0.37 H new ATOM 0 HB3 ASN A 26 1.547 3.455 -6.839 1.00 0.37 H new ATOM 0 HD21 ASN A 26 2.181 5.274 -10.182 1.00 1.28 H new ATOM 0 HD22 ASN A 26 3.150 5.171 -8.708 1.00 1.28 H new ATOM 420 N LEU A 27 -0.711 2.879 -5.201 1.00 0.27 N ATOM 421 CA LEU A 27 -1.657 1.772 -5.068 1.00 0.27 C ATOM 422 C LEU A 27 -2.648 2.046 -3.933 1.00 0.25 C ATOM 423 O LEU A 27 -3.459 2.966 -4.032 1.00 0.28 O ATOM 424 CB LEU A 27 -0.916 0.448 -4.855 1.00 0.29 C ATOM 425 CG LEU A 27 -0.444 -0.241 -6.134 1.00 0.63 C ATOM 426 CD1 LEU A 27 0.613 0.595 -6.836 1.00 0.91 C ATOM 427 CD2 LEU A 27 0.090 -1.629 -5.820 1.00 1.05 C ATOM 0 H LEU A 27 0.066 2.860 -4.540 1.00 0.27 H new ATOM 0 HA LEU A 27 -2.225 1.688 -5.995 1.00 0.27 H new ATOM 0 HB2 LEU A 27 -0.050 0.632 -4.219 1.00 0.29 H new ATOM 0 HB3 LEU A 27 -1.571 -0.234 -4.313 1.00 0.29 H new ATOM 0 HG LEU A 27 -1.296 -0.343 -6.806 1.00 0.63 H new ATOM 0 HD11 LEU A 27 0.935 0.086 -7.744 1.00 0.91 H new ATOM 0 HD12 LEU A 27 0.195 1.568 -7.094 1.00 0.91 H new ATOM 0 HD13 LEU A 27 1.468 0.731 -6.174 1.00 0.91 H new ATOM 0 HD21 LEU A 27 0.423 -2.108 -6.741 1.00 1.05 H new ATOM 0 HD22 LEU A 27 0.929 -1.548 -5.129 1.00 1.05 H new ATOM 0 HD23 LEU A 27 -0.699 -2.228 -5.364 1.00 1.05 H new ATOM 439 N CYS A 28 -2.593 1.261 -2.854 1.00 0.25 N ATOM 440 CA CYS A 28 -3.499 1.461 -1.735 1.00 0.23 C ATOM 441 C CYS A 28 -2.931 2.483 -0.764 1.00 0.22 C ATOM 442 O CYS A 28 -1.719 2.573 -0.579 1.00 0.22 O ATOM 443 CB CYS A 28 -3.684 0.147 -1.009 1.00 0.25 C ATOM 444 SG CYS A 28 -2.140 -0.444 -0.279 1.00 0.50 S ATOM 0 H CYS A 28 -1.935 0.490 -2.738 1.00 0.25 H new ATOM 0 HA CYS A 28 -4.453 1.825 -2.116 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -4.433 0.267 -0.226 1.00 0.25 H new ATOM 0 HB3 CYS A 28 -4.066 -0.601 -1.704 1.00 0.25 H new ATOM 449 N LYS A 29 -3.816 3.224 -0.128 1.00 0.24 N ATOM 450 CA LYS A 29 -3.415 4.217 0.849 1.00 0.27 C ATOM 451 C LYS A 29 -3.171 3.588 2.213 1.00 0.27 C ATOM 452 O LYS A 29 -2.099 3.717 2.792 1.00 0.30 O ATOM 453 CB LYS A 29 -4.467 5.320 0.950 1.00 0.33 C ATOM 454 CG LYS A 29 -4.487 6.236 -0.263 1.00 0.31 C ATOM 455 CD LYS A 29 -3.609 7.459 -0.050 1.00 0.81 C ATOM 456 CE LYS A 29 -4.429 8.666 0.376 1.00 0.97 C ATOM 457 NZ LYS A 29 -3.645 9.929 0.288 1.00 1.30 N ATOM 0 H LYS A 29 -4.824 3.157 -0.271 1.00 0.24 H new ATOM 0 HA LYS A 29 -2.476 4.656 0.512 1.00 0.27 H new ATOM 0 HB2 LYS A 29 -5.451 4.866 1.072 1.00 0.33 H new ATOM 0 HB3 LYS A 29 -4.277 5.914 1.844 1.00 0.33 H new ATOM 0 HG2 LYS A 29 -4.143 5.688 -1.140 1.00 0.31 H new ATOM 0 HG3 LYS A 29 -5.510 6.552 -0.465 1.00 0.31 H new ATOM 0 HD2 LYS A 29 -2.858 7.241 0.710 1.00 0.81 H new ATOM 0 HD3 LYS A 29 -3.073 7.688 -0.971 1.00 0.81 H new ATOM 0 HE2 LYS A 29 -5.315 8.744 -0.254 1.00 0.97 H new ATOM 0 HE3 LYS A 29 -4.777 8.525 1.399 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 -4.240 10.728 0.587 1.00 1.30 H new ATOM 0 HZ2 LYS A 29 -2.813 9.865 0.909 1.00 1.30 H new ATOM 0 HZ3 LYS A 29 -3.334 10.077 -0.693 1.00 1.30 H new ATOM 471 N LYS A 30 -4.203 2.941 2.740 1.00 0.27 N ATOM 472 CA LYS A 30 -4.131 2.330 4.060 1.00 0.31 C ATOM 473 C LYS A 30 -3.492 0.941 4.074 1.00 0.29 C ATOM 474 O LYS A 30 -2.568 0.689 4.845 1.00 0.31 O ATOM 475 CB LYS A 30 -5.529 2.242 4.664 1.00 0.36 C ATOM 476 CG LYS A 30 -5.559 1.510 5.993 1.00 0.46 C ATOM 477 CD LYS A 30 -5.098 2.407 7.125 1.00 0.57 C ATOM 478 CE LYS A 30 -5.802 2.069 8.429 1.00 1.03 C ATOM 479 NZ LYS A 30 -5.682 0.623 8.766 1.00 1.66 N ATOM 0 H LYS A 30 -5.102 2.826 2.272 1.00 0.27 H new ATOM 0 HA LYS A 30 -3.483 2.976 4.653 1.00 0.31 H new ATOM 0 HB2 LYS A 30 -5.923 3.249 4.802 1.00 0.36 H new ATOM 0 HB3 LYS A 30 -6.190 1.735 3.962 1.00 0.36 H new ATOM 0 HG2 LYS A 30 -6.571 1.158 6.194 1.00 0.46 H new ATOM 0 HG3 LYS A 30 -4.919 0.629 5.940 1.00 0.46 H new ATOM 0 HD2 LYS A 30 -4.021 2.305 7.255 1.00 0.57 H new ATOM 0 HD3 LYS A 30 -5.290 3.448 6.866 1.00 0.57 H new ATOM 0 HE2 LYS A 30 -5.378 2.666 9.236 1.00 1.03 H new ATOM 0 HE3 LYS A 30 -6.856 2.338 8.353 1.00 1.03 H new ATOM 0 HZ1 LYS A 30 -6.024 0.463 9.735 1.00 1.66 H new ATOM 0 HZ2 LYS A 30 -6.253 0.063 8.101 1.00 1.66 H new ATOM 0 HZ3 LYS A 30 -4.686 0.332 8.698 1.00 1.66 H new ATOM 493 N THR A 31 -4.029 0.023 3.278 1.00 0.28 N ATOM 494 CA THR A 31 -3.542 -1.355 3.271 1.00 0.32 C ATOM 495 C THR A 31 -2.025 -1.447 3.162 1.00 0.30 C ATOM 496 O THR A 31 -1.419 -2.393 3.665 1.00 0.37 O ATOM 497 CB THR A 31 -4.194 -2.151 2.148 1.00 0.33 C ATOM 498 OG1 THR A 31 -5.606 -2.114 2.262 1.00 0.44 O ATOM 499 CG2 THR A 31 -3.769 -3.599 2.146 1.00 0.54 C ATOM 0 H THR A 31 -4.797 0.205 2.632 1.00 0.28 H new ATOM 0 HA THR A 31 -3.822 -1.785 4.232 1.00 0.32 H new ATOM 0 HB THR A 31 -3.868 -1.684 1.219 1.00 0.33 H new ATOM 0 HG1 THR A 31 -5.974 -3.000 2.061 1.00 0.44 H new ATOM 0 HG21 THR A 31 -4.262 -4.122 1.326 1.00 0.54 H new ATOM 0 HG22 THR A 31 -2.688 -3.661 2.018 1.00 0.54 H new ATOM 0 HG23 THR A 31 -4.049 -4.062 3.092 1.00 0.54 H new ATOM 507 N CYS A 32 -1.414 -0.474 2.511 1.00 0.24 N ATOM 508 CA CYS A 32 0.046 -0.481 2.356 1.00 0.26 C ATOM 509 C CYS A 32 0.724 -0.081 3.663 1.00 0.24 C ATOM 510 O CYS A 32 1.926 -0.277 3.841 1.00 0.26 O ATOM 511 CB CYS A 32 0.492 0.444 1.214 1.00 0.31 C ATOM 512 SG CYS A 32 2.284 0.771 1.159 1.00 0.89 S ATOM 0 H CYS A 32 -1.888 0.322 2.084 1.00 0.24 H new ATOM 0 HA CYS A 32 0.349 -1.496 2.101 1.00 0.26 H new ATOM 0 HB2 CYS A 32 0.187 0.002 0.266 1.00 0.31 H new ATOM 0 HB3 CYS A 32 -0.035 1.394 1.306 1.00 0.31 H new ATOM 517 N GLY A 33 -0.063 0.466 4.578 1.00 0.24 N ATOM 518 CA GLY A 33 0.463 0.876 5.868 1.00 0.29 C ATOM 519 C GLY A 33 1.028 2.287 5.867 1.00 0.35 C ATOM 520 O GLY A 33 2.133 2.515 6.358 1.00 0.46 O ATOM 0 H GLY A 33 -1.061 0.635 4.451 1.00 0.24 H new ATOM 0 HA2 GLY A 33 -0.330 0.810 6.613 1.00 0.29 H new ATOM 0 HA3 GLY A 33 1.245 0.180 6.172 1.00 0.29 H new ATOM 524 N THR A 34 0.268 3.237 5.328 1.00 0.34 N ATOM 525 CA THR A 34 0.709 4.631 5.288 1.00 0.44 C ATOM 526 C THR A 34 -0.425 5.583 5.655 1.00 0.52 C ATOM 527 O THR A 34 -0.199 6.607 6.300 1.00 0.68 O ATOM 528 CB THR A 34 1.261 4.996 3.907 1.00 0.51 C ATOM 529 OG1 THR A 34 1.446 6.396 3.798 1.00 1.06 O ATOM 530 CG2 THR A 34 0.371 4.565 2.766 1.00 0.54 C ATOM 0 H THR A 34 -0.650 3.070 4.915 1.00 0.34 H new ATOM 0 HA THR A 34 1.505 4.736 6.025 1.00 0.44 H new ATOM 0 HB THR A 34 2.207 4.460 3.827 1.00 0.51 H new ATOM 0 HG1 THR A 34 1.801 6.611 2.910 1.00 1.06 H new ATOM 0 HG21 THR A 34 0.826 4.857 1.819 1.00 0.54 H new ATOM 0 HG22 THR A 34 0.247 3.482 2.790 1.00 0.54 H new ATOM 0 HG23 THR A 34 -0.603 5.044 2.863 1.00 0.54 H new ATOM 538 N CYS A 35 -1.643 5.249 5.240 1.00 0.49 N ATOM 539 CA CYS A 35 -2.800 6.090 5.531 1.00 0.62 C ATOM 540 C CYS A 35 -2.948 6.316 7.033 1.00 0.95 C ATOM 541 O CYS A 35 -3.679 7.252 7.421 1.00 1.71 O ATOM 542 CB CYS A 35 -4.079 5.465 4.974 1.00 1.04 C ATOM 543 SG CYS A 35 -5.526 6.570 5.036 1.00 1.59 S ATOM 544 OXT CYS A 35 -2.330 5.556 7.809 1.00 1.64 O ATOM 0 H CYS A 35 -1.854 4.407 4.704 1.00 0.49 H new ATOM 0 HA CYS A 35 -2.638 7.053 5.047 1.00 0.62 H new ATOM 0 HB2 CYS A 35 -3.906 5.166 3.940 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -4.303 4.557 5.535 1.00 1.04 H new TER 549 CYS A 35