USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 275 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0668) USER MOD Single : A 25 LYS NZ :NH3+ -152:sc= 0.496 (180deg=0.163) USER MOD Single : A 27 ASN : amide:sc= -6.83! C(o=-6.8!,f=-16!) USER MOD Single : A 31 HIS : no HE2:sc= -16.5! C(o=-17!,f=-14!) USER MOD Single : A 32 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.829) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -12.865 -9.127 -4.728 1.00 0.00 N HETATM 2 CA PCA A 1 -12.785 -8.112 -3.696 1.00 0.00 C HETATM 3 CB PCA A 1 -11.444 -8.376 -2.986 1.00 0.00 C HETATM 4 CG PCA A 1 -11.133 -9.841 -3.327 1.00 0.00 C HETATM 5 CD PCA A 1 -11.996 -10.117 -4.545 1.00 0.00 C HETATM 6 OE PCA A 1 -11.944 -11.161 -5.191 1.00 0.00 O HETATM 7 C PCA A 1 -12.850 -6.702 -4.292 1.00 0.00 C HETATM 8 O PCA A 1 -12.655 -6.502 -5.488 1.00 0.00 O HETATM 0 H2 PCA A 1 -12.818 -10.070 -4.292 1.00 0.00 H new HETATM 0 HA PCA A 1 -13.624 -8.165 -3.002 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -10.662 -7.707 -3.345 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -11.524 -8.224 -1.910 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -10.075 -9.986 -3.545 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -11.382 -10.506 -2.500 1.00 0.00 H new ATOM 15 N GLN A 2 -13.148 -5.723 -3.432 1.00 0.00 N ATOM 16 CA GLN A 2 -13.263 -4.336 -3.867 1.00 0.00 C ATOM 17 C GLN A 2 -11.955 -3.837 -4.459 1.00 0.00 C ATOM 18 O GLN A 2 -10.928 -4.513 -4.397 1.00 0.00 O ATOM 19 CB GLN A 2 -13.674 -3.441 -2.698 1.00 0.00 C ATOM 20 CG GLN A 2 -13.728 -1.964 -3.051 1.00 0.00 C ATOM 21 CD GLN A 2 -13.948 -1.081 -1.838 1.00 0.00 C ATOM 22 OE1 GLN A 2 -15.083 -0.847 -1.423 1.00 0.00 O ATOM 23 NE2 GLN A 2 -12.859 -0.586 -1.262 1.00 0.00 N ATOM 0 H GLN A 2 -13.312 -5.869 -2.436 1.00 0.00 H new ATOM 0 HA GLN A 2 -14.031 -4.293 -4.639 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -14.653 -3.756 -2.338 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.971 -3.584 -1.877 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -12.797 -1.677 -3.540 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -14.531 -1.795 -3.769 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -11.937 -0.806 -1.640 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.944 0.014 -0.442 1.00 0.00 H new ATOM 32 N CYS A 3 -12.007 -2.645 -5.035 1.00 0.00 N ATOM 33 CA CYS A 3 -10.836 -2.033 -5.646 1.00 0.00 C ATOM 34 C CYS A 3 -9.931 -1.408 -4.591 1.00 0.00 C ATOM 35 O CYS A 3 -10.012 -1.732 -3.408 1.00 0.00 O ATOM 36 CB CYS A 3 -11.257 -0.950 -6.638 1.00 0.00 C ATOM 37 SG CYS A 3 -11.420 0.699 -5.884 1.00 0.00 S ATOM 0 H CYS A 3 -12.854 -2.079 -5.092 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.289 -2.819 -6.167 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.525 -0.902 -7.444 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.209 -1.231 -7.089 1.00 0.00 H new ATOM 42 N VAL A 4 -9.085 -0.489 -5.042 1.00 0.00 N ATOM 43 CA VAL A 4 -8.170 0.220 -4.161 1.00 0.00 C ATOM 44 C VAL A 4 -7.872 1.603 -4.720 1.00 0.00 C ATOM 45 O VAL A 4 -7.473 1.745 -5.876 1.00 0.00 O ATOM 46 CB VAL A 4 -6.847 -0.536 -3.966 1.00 0.00 C ATOM 47 CG1 VAL A 4 -6.061 0.057 -2.806 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.109 -2.014 -3.738 1.00 0.00 C ATOM 0 H VAL A 4 -9.015 -0.217 -6.023 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.661 0.301 -3.191 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.250 -0.430 -4.872 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.127 -0.491 -2.682 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.843 1.105 -3.012 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.650 -0.018 -1.892 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.161 -2.535 -3.602 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.724 -2.141 -2.847 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.630 -2.429 -4.601 1.00 0.00 H new ATOM 58 N LYS A 5 -8.081 2.616 -3.898 1.00 0.00 N ATOM 59 CA LYS A 5 -7.849 3.990 -4.308 1.00 0.00 C ATOM 60 C LYS A 5 -6.359 4.317 -4.323 1.00 0.00 C ATOM 61 O LYS A 5 -5.600 3.836 -3.482 1.00 0.00 O ATOM 62 CB LYS A 5 -8.585 4.944 -3.372 1.00 0.00 C ATOM 63 CG LYS A 5 -9.567 5.861 -4.081 1.00 0.00 C ATOM 64 CD LYS A 5 -11.005 5.507 -3.736 1.00 0.00 C ATOM 65 CE LYS A 5 -11.215 5.440 -2.232 1.00 0.00 C ATOM 66 NZ LYS A 5 -12.456 6.147 -1.809 1.00 0.00 N ATOM 0 H LYS A 5 -8.412 2.512 -2.939 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.232 4.112 -5.321 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.122 4.362 -2.623 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.854 5.552 -2.839 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.368 6.896 -3.801 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.421 5.789 -5.159 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -11.677 6.250 -4.166 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -11.262 4.547 -4.184 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -11.268 4.397 -1.920 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -10.356 5.881 -1.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -12.561 6.077 -0.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -12.396 7.148 -2.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -13.279 5.710 -2.271 1.00 0.00 H new ATOM 80 N LYS A 6 -5.947 5.139 -5.283 1.00 0.00 N ATOM 81 CA LYS A 6 -4.548 5.532 -5.405 1.00 0.00 C ATOM 82 C LYS A 6 -4.055 6.178 -4.114 1.00 0.00 C ATOM 83 O LYS A 6 -4.767 6.969 -3.494 1.00 0.00 O ATOM 84 CB LYS A 6 -4.366 6.499 -6.576 1.00 0.00 C ATOM 85 CG LYS A 6 -2.940 6.999 -6.737 1.00 0.00 C ATOM 86 CD LYS A 6 -2.719 8.300 -5.983 1.00 0.00 C ATOM 87 CE LYS A 6 -2.858 9.506 -6.897 1.00 0.00 C ATOM 88 NZ LYS A 6 -1.707 10.441 -6.762 1.00 0.00 N ATOM 0 H LYS A 6 -6.562 5.546 -5.988 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.958 4.635 -5.593 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.674 6.004 -7.497 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.028 7.354 -6.437 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.245 6.243 -6.372 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.723 7.148 -7.795 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.439 8.376 -5.168 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.726 8.296 -5.533 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.934 9.171 -7.931 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.783 10.033 -6.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.840 11.250 -7.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.649 10.781 -5.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.827 9.946 -7.009 1.00 0.00 H new ATOM 102 N ASP A 7 -2.837 5.832 -3.712 1.00 0.00 N ATOM 103 CA ASP A 7 -2.251 6.375 -2.492 1.00 0.00 C ATOM 104 C ASP A 7 -2.510 5.446 -1.311 1.00 0.00 C ATOM 105 O ASP A 7 -1.887 5.574 -0.258 1.00 0.00 O ATOM 106 CB ASP A 7 -2.820 7.764 -2.198 1.00 0.00 C ATOM 107 CG ASP A 7 -2.337 8.318 -0.872 1.00 0.00 C ATOM 108 OD1 ASP A 7 -1.242 8.919 -0.843 1.00 0.00 O ATOM 109 OD2 ASP A 7 -3.053 8.152 0.138 1.00 0.00 O ATOM 0 H ASP A 7 -2.236 5.178 -4.213 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.174 6.459 -2.641 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.536 8.447 -2.999 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.909 7.714 -2.193 1.00 0.00 H new ATOM 114 N GLU A 8 -3.431 4.505 -1.497 1.00 0.00 N ATOM 115 CA GLU A 8 -3.767 3.548 -0.451 1.00 0.00 C ATOM 116 C GLU A 8 -2.877 2.315 -0.554 1.00 0.00 C ATOM 117 O GLU A 8 -2.489 1.912 -1.648 1.00 0.00 O ATOM 118 CB GLU A 8 -5.239 3.143 -0.549 1.00 0.00 C ATOM 119 CG GLU A 8 -6.199 4.216 -0.061 1.00 0.00 C ATOM 120 CD GLU A 8 -7.492 3.640 0.481 1.00 0.00 C ATOM 121 OE1 GLU A 8 -7.771 2.453 0.213 1.00 0.00 O ATOM 122 OE2 GLU A 8 -8.225 4.377 1.174 1.00 0.00 O ATOM 0 H GLU A 8 -3.957 4.386 -2.363 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.599 4.022 0.516 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.473 2.903 -1.586 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.397 2.234 0.032 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.714 4.805 0.717 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.425 4.897 -0.882 1.00 0.00 H new ATOM 129 N LEU A 9 -2.545 1.729 0.590 1.00 0.00 N ATOM 130 CA LEU A 9 -1.692 0.554 0.626 1.00 0.00 C ATOM 131 C LEU A 9 -2.341 -0.632 -0.080 1.00 0.00 C ATOM 132 O LEU A 9 -3.423 -0.516 -0.653 1.00 0.00 O ATOM 133 CB LEU A 9 -1.376 0.199 2.074 1.00 0.00 C ATOM 134 CG LEU A 9 -0.439 1.173 2.790 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.969 0.604 2.863 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.433 2.525 2.089 1.00 0.00 C ATOM 0 H LEU A 9 -2.856 2.052 1.506 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.768 0.785 0.096 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.311 0.143 2.631 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.930 -0.795 2.099 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.805 1.315 3.807 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.621 1.311 3.376 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.953 -0.338 3.411 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.344 0.430 1.854 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.239 3.204 2.614 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.093 2.400 1.061 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.441 2.940 2.090 1.00 0.00 H new ATOM 148 N CYS A 10 -1.660 -1.774 -0.032 1.00 0.00 N ATOM 149 CA CYS A 10 -2.147 -2.993 -0.662 1.00 0.00 C ATOM 150 C CYS A 10 -1.141 -4.116 -0.464 1.00 0.00 C ATOM 151 O CYS A 10 -0.153 -3.952 0.251 1.00 0.00 O ATOM 152 CB CYS A 10 -2.386 -2.765 -2.155 1.00 0.00 C ATOM 153 SG CYS A 10 -3.793 -3.702 -2.836 1.00 0.00 S ATOM 0 H CYS A 10 -0.762 -1.878 0.441 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.092 -3.272 -0.197 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.554 -1.702 -2.327 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.483 -3.037 -2.702 1.00 0.00 H new ATOM 158 N ILE A 11 -1.390 -5.256 -1.093 1.00 0.00 N ATOM 159 CA ILE A 11 -0.493 -6.389 -0.967 1.00 0.00 C ATOM 160 C ILE A 11 -0.375 -7.157 -2.279 1.00 0.00 C ATOM 161 O ILE A 11 -1.372 -7.618 -2.834 1.00 0.00 O ATOM 162 CB ILE A 11 -0.968 -7.345 0.136 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.753 -6.579 1.201 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.218 -8.063 0.760 1.00 0.00 C ATOM 165 CD1 ILE A 11 -2.572 -7.473 2.106 1.00 0.00 C ATOM 0 H ILE A 11 -2.200 -5.418 -1.691 1.00 0.00 H new ATOM 0 HA ILE A 11 0.487 -5.991 -0.703 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.627 -8.091 -0.309 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.057 -6.000 1.808 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.416 -5.867 0.710 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.134 -8.737 1.540 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.741 -8.636 -0.006 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.899 -7.331 1.194 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.102 -6.863 2.837 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.292 -8.033 1.509 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.912 -8.168 2.625 1.00 0.00 H new ATOM 177 N PRO A 12 0.857 -7.307 -2.788 1.00 0.00 N ATOM 178 CA PRO A 12 1.116 -8.026 -4.038 1.00 0.00 C ATOM 179 C PRO A 12 0.787 -9.509 -3.923 1.00 0.00 C ATOM 180 O PRO A 12 1.353 -10.219 -3.091 1.00 0.00 O ATOM 181 CB PRO A 12 2.618 -7.827 -4.265 1.00 0.00 C ATOM 182 CG PRO A 12 3.173 -7.529 -2.915 1.00 0.00 C ATOM 183 CD PRO A 12 2.093 -6.789 -2.178 1.00 0.00 C ATOM 0 HA PRO A 12 0.499 -7.656 -4.857 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.075 -8.720 -4.692 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.808 -7.009 -4.960 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.443 -8.447 -2.393 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.078 -6.926 -2.989 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.128 -6.987 -1.107 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.184 -5.710 -2.306 1.00 0.00 H new ATOM 191 N TYR A 13 -0.138 -9.972 -4.758 1.00 0.00 N ATOM 192 CA TYR A 13 -0.546 -11.370 -4.744 1.00 0.00 C ATOM 193 C TYR A 13 -1.704 -11.584 -3.778 1.00 0.00 C ATOM 194 O TYR A 13 -1.950 -12.701 -3.323 1.00 0.00 O ATOM 195 CB TYR A 13 0.631 -12.263 -4.347 1.00 0.00 C ATOM 196 CG TYR A 13 1.960 -11.795 -4.898 1.00 0.00 C ATOM 197 CD1 TYR A 13 2.038 -11.158 -6.130 1.00 0.00 C ATOM 198 CD2 TYR A 13 3.136 -11.989 -4.184 1.00 0.00 C ATOM 199 CE1 TYR A 13 3.250 -10.728 -6.635 1.00 0.00 C ATOM 200 CE2 TYR A 13 4.352 -11.563 -4.682 1.00 0.00 C ATOM 201 CZ TYR A 13 4.404 -10.932 -5.908 1.00 0.00 C ATOM 202 OH TYR A 13 5.612 -10.505 -6.408 1.00 0.00 O ATOM 0 H TYR A 13 -0.618 -9.399 -5.452 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.875 -11.638 -5.748 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.693 -12.306 -3.260 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.440 -13.278 -4.696 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.137 -10.996 -6.702 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.099 -12.481 -3.223 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.293 -10.234 -7.595 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.257 -11.723 -4.115 1.00 0.00 H new ATOM 0 HH TYR A 13 6.325 -10.724 -5.773 1.00 0.00 H new ATOM 212 N TYR A 14 -2.413 -10.504 -3.465 1.00 0.00 N ATOM 213 CA TYR A 14 -3.544 -10.572 -2.549 1.00 0.00 C ATOM 214 C TYR A 14 -4.715 -9.744 -3.064 1.00 0.00 C ATOM 215 O TYR A 14 -5.681 -10.284 -3.603 1.00 0.00 O ATOM 216 CB TYR A 14 -3.127 -10.083 -1.161 1.00 0.00 C ATOM 217 CG TYR A 14 -2.921 -11.198 -0.162 1.00 0.00 C ATOM 218 CD1 TYR A 14 -3.993 -11.948 0.302 1.00 0.00 C ATOM 219 CD2 TYR A 14 -1.652 -11.501 0.317 1.00 0.00 C ATOM 220 CE1 TYR A 14 -3.808 -12.969 1.215 1.00 0.00 C ATOM 221 CE2 TYR A 14 -1.458 -12.520 1.229 1.00 0.00 C ATOM 222 CZ TYR A 14 -2.539 -13.250 1.675 1.00 0.00 C ATOM 223 OH TYR A 14 -2.351 -14.266 2.585 1.00 0.00 O ATOM 0 H TYR A 14 -2.224 -9.572 -3.833 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.864 -11.612 -2.481 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.204 -9.511 -1.249 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.889 -9.402 -0.781 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.988 -11.730 -0.056 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.803 -10.930 -0.030 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.653 -13.543 1.566 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.465 -12.744 1.591 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.399 -14.335 2.806 1.00 0.00 H new ATOM 233 N LEU A 15 -4.625 -8.429 -2.892 1.00 0.00 N ATOM 234 CA LEU A 15 -5.680 -7.525 -3.338 1.00 0.00 C ATOM 235 C LEU A 15 -5.267 -6.781 -4.602 1.00 0.00 C ATOM 236 O LEU A 15 -4.101 -6.803 -4.996 1.00 0.00 O ATOM 237 CB LEU A 15 -6.022 -6.522 -2.236 1.00 0.00 C ATOM 238 CG LEU A 15 -5.384 -6.810 -0.876 1.00 0.00 C ATOM 239 CD1 LEU A 15 -3.872 -6.659 -0.954 1.00 0.00 C ATOM 240 CD2 LEU A 15 -5.961 -5.887 0.186 1.00 0.00 C ATOM 0 H LEU A 15 -3.833 -7.966 -2.447 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.561 -8.125 -3.563 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.713 -5.529 -2.562 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.105 -6.495 -2.114 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.611 -7.839 -0.597 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.435 -6.868 0.022 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.474 -7.360 -1.687 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.623 -5.641 -1.253 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.497 -6.104 1.148 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.763 -4.850 -0.086 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.037 -6.044 0.259 1.00 0.00 H new ATOM 252 N ASP A 16 -6.231 -6.116 -5.230 1.00 0.00 N ATOM 253 CA ASP A 16 -5.974 -5.357 -6.447 1.00 0.00 C ATOM 254 C ASP A 16 -6.566 -3.956 -6.339 1.00 0.00 C ATOM 255 O ASP A 16 -7.482 -3.720 -5.551 1.00 0.00 O ATOM 256 CB ASP A 16 -6.560 -6.082 -7.659 1.00 0.00 C ATOM 257 CG ASP A 16 -8.068 -6.213 -7.583 1.00 0.00 C ATOM 258 OD1 ASP A 16 -8.755 -5.169 -7.549 1.00 0.00 O ATOM 259 OD2 ASP A 16 -8.565 -7.359 -7.557 1.00 0.00 O ATOM 0 H ASP A 16 -7.200 -6.088 -4.914 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.895 -5.270 -6.576 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -6.291 -5.542 -8.567 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.116 -7.074 -7.735 1.00 0.00 H new ATOM 264 N CYS A 17 -6.038 -3.027 -7.130 1.00 0.00 N ATOM 265 CA CYS A 17 -6.515 -1.655 -7.114 1.00 0.00 C ATOM 266 C CYS A 17 -7.651 -1.460 -8.112 1.00 0.00 C ATOM 267 O CYS A 17 -7.902 -2.318 -8.958 1.00 0.00 O ATOM 268 CB CYS A 17 -5.366 -0.702 -7.427 1.00 0.00 C ATOM 269 SG CYS A 17 -4.021 -0.748 -6.206 1.00 0.00 S ATOM 0 H CYS A 17 -5.280 -3.203 -7.789 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.900 -1.436 -6.118 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.961 -0.946 -8.409 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.755 0.314 -7.487 1.00 0.00 H new ATOM 274 N CYS A 18 -8.341 -0.330 -8.000 1.00 0.00 N ATOM 275 CA CYS A 18 -9.457 -0.030 -8.885 1.00 0.00 C ATOM 276 C CYS A 18 -9.004 0.003 -10.342 1.00 0.00 C ATOM 277 O CYS A 18 -9.008 -1.020 -11.028 1.00 0.00 O ATOM 278 CB CYS A 18 -10.089 1.309 -8.510 1.00 0.00 C ATOM 279 SG CYS A 18 -9.923 1.750 -6.753 1.00 0.00 S ATOM 0 H CYS A 18 -8.146 0.391 -7.306 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.199 -0.820 -8.770 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.634 2.094 -9.114 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.148 1.282 -8.767 1.00 0.00 H new ATOM 284 N GLU A 19 -8.616 1.185 -10.809 1.00 0.00 N ATOM 285 CA GLU A 19 -8.163 1.354 -12.186 1.00 0.00 C ATOM 286 C GLU A 19 -7.998 2.833 -12.522 1.00 0.00 C ATOM 287 O GLU A 19 -8.755 3.677 -12.040 1.00 0.00 O ATOM 288 CB GLU A 19 -9.155 0.705 -13.153 1.00 0.00 C ATOM 289 CG GLU A 19 -8.526 0.257 -14.462 1.00 0.00 C ATOM 290 CD GLU A 19 -9.191 0.880 -15.673 1.00 0.00 C ATOM 291 OE1 GLU A 19 -10.355 0.527 -15.958 1.00 0.00 O ATOM 292 OE2 GLU A 19 -8.548 1.722 -16.337 1.00 0.00 O ATOM 0 H GLU A 19 -8.606 2.041 -10.254 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.194 0.865 -12.290 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.613 -0.156 -12.666 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.956 1.413 -13.368 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.468 0.517 -14.460 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.587 -0.829 -14.537 1.00 0.00 H new ATOM 299 N PRO A 20 -7.002 3.167 -13.355 1.00 0.00 N ATOM 300 CA PRO A 20 -6.089 2.186 -13.940 1.00 0.00 C ATOM 301 C PRO A 20 -4.932 1.844 -13.009 1.00 0.00 C ATOM 302 O PRO A 20 -3.910 1.311 -13.442 1.00 0.00 O ATOM 303 CB PRO A 20 -5.581 2.911 -15.181 1.00 0.00 C ATOM 304 CG PRO A 20 -5.570 4.352 -14.793 1.00 0.00 C ATOM 305 CD PRO A 20 -6.687 4.538 -13.795 1.00 0.00 C ATOM 0 HA PRO A 20 -6.574 1.231 -14.144 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.585 2.568 -15.462 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.232 2.735 -16.038 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.610 4.628 -14.356 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.719 4.989 -15.665 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.375 5.164 -12.959 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.552 5.020 -14.249 1.00 0.00 H new ATOM 313 N LEU A 21 -5.096 2.161 -11.730 1.00 0.00 N ATOM 314 CA LEU A 21 -4.062 1.896 -10.736 1.00 0.00 C ATOM 315 C LEU A 21 -3.708 0.414 -10.693 1.00 0.00 C ATOM 316 O LEU A 21 -4.386 -0.417 -11.296 1.00 0.00 O ATOM 317 CB LEU A 21 -4.523 2.365 -9.356 1.00 0.00 C ATOM 318 CG LEU A 21 -4.993 3.818 -9.292 1.00 0.00 C ATOM 319 CD1 LEU A 21 -5.862 4.043 -8.066 1.00 0.00 C ATOM 320 CD2 LEU A 21 -3.800 4.762 -9.285 1.00 0.00 C ATOM 0 H LEU A 21 -5.936 2.602 -11.356 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.169 2.451 -11.022 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.337 1.721 -9.023 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.702 2.233 -8.651 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.592 4.028 -10.178 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.188 5.083 -8.037 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.734 3.391 -8.114 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.289 3.817 -7.167 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.152 5.793 -9.239 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.176 4.553 -8.416 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.217 4.618 -10.194 1.00 0.00 H new ATOM 332 N GLU A 22 -2.636 0.093 -9.973 1.00 0.00 N ATOM 333 CA GLU A 22 -2.183 -1.287 -9.845 1.00 0.00 C ATOM 334 C GLU A 22 -1.792 -1.599 -8.403 1.00 0.00 C ATOM 335 O GLU A 22 -0.813 -1.062 -7.885 1.00 0.00 O ATOM 336 CB GLU A 22 -0.994 -1.540 -10.774 1.00 0.00 C ATOM 337 CG GLU A 22 -0.616 -3.009 -10.892 1.00 0.00 C ATOM 338 CD GLU A 22 0.198 -3.302 -12.137 1.00 0.00 C ATOM 339 OE1 GLU A 22 0.636 -2.339 -12.802 1.00 0.00 O ATOM 340 OE2 GLU A 22 0.398 -4.496 -12.449 1.00 0.00 O ATOM 0 H GLU A 22 -2.065 0.772 -9.469 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.005 -1.943 -10.129 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.229 -1.153 -11.765 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.133 -0.980 -10.409 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.046 -3.306 -10.011 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.523 -3.614 -10.904 1.00 0.00 H new ATOM 347 N CYS A 23 -2.564 -2.470 -7.761 1.00 0.00 N ATOM 348 CA CYS A 23 -2.299 -2.854 -6.377 1.00 0.00 C ATOM 349 C CYS A 23 -0.965 -3.585 -6.260 1.00 0.00 C ATOM 350 O CYS A 23 -0.916 -4.815 -6.273 1.00 0.00 O ATOM 351 CB CYS A 23 -3.429 -3.740 -5.848 1.00 0.00 C ATOM 352 SG CYS A 23 -2.980 -4.730 -4.386 1.00 0.00 S ATOM 0 H CYS A 23 -3.378 -2.924 -8.176 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.247 -1.946 -5.777 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.283 -3.110 -5.598 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.751 -4.412 -6.643 1.00 0.00 H new ATOM 357 N LYS A 24 0.116 -2.819 -6.144 1.00 0.00 N ATOM 358 CA LYS A 24 1.449 -3.397 -6.023 1.00 0.00 C ATOM 359 C LYS A 24 2.368 -2.483 -5.220 1.00 0.00 C ATOM 360 O LYS A 24 1.908 -1.577 -4.526 1.00 0.00 O ATOM 361 CB LYS A 24 2.047 -3.649 -7.409 1.00 0.00 C ATOM 362 CG LYS A 24 1.551 -2.681 -8.470 1.00 0.00 C ATOM 363 CD LYS A 24 2.688 -1.845 -9.035 1.00 0.00 C ATOM 364 CE LYS A 24 3.778 -2.719 -9.634 1.00 0.00 C ATOM 365 NZ LYS A 24 3.514 -3.033 -11.066 1.00 0.00 N ATOM 0 H LYS A 24 0.094 -1.799 -6.131 1.00 0.00 H new ATOM 0 HA LYS A 24 1.359 -4.346 -5.495 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.133 -3.580 -7.345 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.810 -4.667 -7.718 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.071 -3.237 -9.276 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.794 -2.025 -8.040 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.300 -1.170 -9.799 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.111 -1.224 -8.246 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.739 -2.213 -9.545 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.852 -3.647 -9.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.334 -3.529 -11.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.672 -3.640 -11.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.351 -2.150 -11.591 1.00 0.00 H new ATOM 379 N LYS A 25 3.671 -2.723 -5.324 1.00 0.00 N ATOM 380 CA LYS A 25 4.658 -1.920 -4.611 1.00 0.00 C ATOM 381 C LYS A 25 4.753 -0.520 -5.205 1.00 0.00 C ATOM 382 O LYS A 25 4.925 -0.355 -6.412 1.00 0.00 O ATOM 383 CB LYS A 25 6.028 -2.598 -4.657 1.00 0.00 C ATOM 384 CG LYS A 25 7.123 -1.799 -3.970 1.00 0.00 C ATOM 385 CD LYS A 25 8.411 -2.598 -3.862 1.00 0.00 C ATOM 386 CE LYS A 25 8.757 -3.277 -5.177 1.00 0.00 C ATOM 387 NZ LYS A 25 9.974 -2.692 -5.802 1.00 0.00 N ATOM 0 H LYS A 25 4.068 -3.468 -5.896 1.00 0.00 H new ATOM 0 HA LYS A 25 4.336 -1.834 -3.573 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.955 -3.579 -4.187 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.308 -2.763 -5.697 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.309 -0.881 -4.527 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.791 -1.506 -2.974 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.226 -1.938 -3.567 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.310 -3.349 -3.079 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.914 -4.342 -5.005 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.916 -3.185 -5.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.923 -2.806 -6.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.032 -1.680 -5.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.818 -3.180 -5.441 1.00 0.00 H new ATOM 401 N VAL A 26 4.647 0.483 -4.342 1.00 0.00 N ATOM 402 CA VAL A 26 4.730 1.869 -4.770 1.00 0.00 C ATOM 403 C VAL A 26 6.176 2.343 -4.742 1.00 0.00 C ATOM 404 O VAL A 26 6.548 3.291 -5.433 1.00 0.00 O ATOM 405 CB VAL A 26 3.887 2.786 -3.865 1.00 0.00 C ATOM 406 CG1 VAL A 26 3.216 3.877 -4.684 1.00 0.00 C ATOM 407 CG2 VAL A 26 2.856 1.974 -3.095 1.00 0.00 C ATOM 0 H VAL A 26 4.503 0.359 -3.340 1.00 0.00 H new ATOM 0 HA VAL A 26 4.340 1.922 -5.787 1.00 0.00 H new ATOM 0 HB VAL A 26 4.551 3.264 -3.144 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.625 4.514 -4.026 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.977 4.477 -5.183 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.564 3.423 -5.431 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.269 2.639 -2.461 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.195 1.466 -3.797 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.364 1.235 -2.475 1.00 0.00 H new ATOM 417 N ASN A 27 6.984 1.667 -3.933 1.00 0.00 N ATOM 418 CA ASN A 27 8.393 2.002 -3.801 1.00 0.00 C ATOM 419 C ASN A 27 9.242 0.742 -3.697 1.00 0.00 C ATOM 420 O ASN A 27 9.272 -0.080 -4.612 1.00 0.00 O ATOM 421 CB ASN A 27 8.611 2.868 -2.566 1.00 0.00 C ATOM 422 CG ASN A 27 7.355 3.019 -1.732 1.00 0.00 C ATOM 423 OD1 ASN A 27 6.635 2.051 -1.495 1.00 0.00 O ATOM 424 ND2 ASN A 27 7.086 4.240 -1.283 1.00 0.00 N ATOM 0 H ASN A 27 6.683 0.881 -3.357 1.00 0.00 H new ATOM 0 HA ASN A 27 8.696 2.555 -4.690 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.399 2.430 -1.954 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.959 3.854 -2.875 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.253 4.403 -0.717 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.712 5.014 -1.504 1.00 0.00 H new ATOM 431 N TRP A 28 9.929 0.598 -2.569 1.00 0.00 N ATOM 432 CA TRP A 28 10.779 -0.557 -2.331 1.00 0.00 C ATOM 433 C TRP A 28 10.370 -1.278 -1.050 1.00 0.00 C ATOM 434 O TRP A 28 10.757 -2.423 -0.820 1.00 0.00 O ATOM 435 CB TRP A 28 12.243 -0.127 -2.233 1.00 0.00 C ATOM 436 CG TRP A 28 12.667 0.202 -0.834 1.00 0.00 C ATOM 437 CD1 TRP A 28 11.889 0.737 0.151 1.00 0.00 C ATOM 438 CD2 TRP A 28 13.967 0.015 -0.264 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.625 0.895 1.300 1.00 0.00 N ATOM 440 CE2 TRP A 28 13.905 0.459 1.070 1.00 0.00 C ATOM 441 CE3 TRP A 28 15.178 -0.486 -0.752 1.00 0.00 C ATOM 442 CZ2 TRP A 28 15.007 0.417 1.921 1.00 0.00 C ATOM 443 CZ3 TRP A 28 16.271 -0.526 0.094 1.00 0.00 C ATOM 444 CH2 TRP A 28 16.179 -0.077 1.417 1.00 0.00 C ATOM 0 H TRP A 28 9.912 1.272 -1.803 1.00 0.00 H new ATOM 0 HA TRP A 28 10.660 -1.242 -3.171 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.876 -0.925 -2.620 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.403 0.744 -2.869 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.847 0.998 0.043 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.277 1.275 2.180 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.258 -0.835 -1.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.939 0.762 2.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 17.212 -0.910 -0.272 1.00 0.00 H new ATOM 0 HH2 TRP A 28 17.051 -0.122 2.053 1.00 0.00 H new ATOM 455 N TRP A 29 9.589 -0.598 -0.217 1.00 0.00 N ATOM 456 CA TRP A 29 9.132 -1.171 1.043 1.00 0.00 C ATOM 457 C TRP A 29 7.638 -0.937 1.249 1.00 0.00 C ATOM 458 O TRP A 29 6.946 -1.766 1.839 1.00 0.00 O ATOM 459 CB TRP A 29 9.917 -0.571 2.209 1.00 0.00 C ATOM 460 CG TRP A 29 9.184 0.529 2.916 1.00 0.00 C ATOM 461 CD1 TRP A 29 8.097 0.395 3.731 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.482 1.929 2.869 1.00 0.00 C ATOM 463 NE1 TRP A 29 7.702 1.626 4.194 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.537 2.584 3.679 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.458 2.692 2.220 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.538 3.965 3.859 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.459 4.063 2.401 1.00 0.00 C ATOM 468 CH2 TRP A 29 9.504 4.687 3.213 1.00 0.00 C ATOM 0 H TRP A 29 9.259 0.351 -0.392 1.00 0.00 H new ATOM 0 HA TRP A 29 9.306 -2.246 1.005 1.00 0.00 H new ATOM 0 HB2 TRP A 29 10.151 -1.360 2.924 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.866 -0.185 1.838 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.618 -0.542 3.976 1.00 0.00 H new ATOM 0 HE1 TRP A 29 6.915 1.800 4.819 1.00 0.00 H new ATOM 0 HE3 TRP A 29 11.197 2.220 1.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.803 4.448 4.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.209 4.663 1.908 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.531 5.760 3.332 1.00 0.00 H new ATOM 479 N ASP A 30 7.147 0.199 0.763 1.00 0.00 N ATOM 480 CA ASP A 30 5.735 0.541 0.900 1.00 0.00 C ATOM 481 C ASP A 30 4.933 0.059 -0.303 1.00 0.00 C ATOM 482 O ASP A 30 5.243 0.394 -1.447 1.00 0.00 O ATOM 483 CB ASP A 30 5.568 2.052 1.064 1.00 0.00 C ATOM 484 CG ASP A 30 4.628 2.410 2.198 1.00 0.00 C ATOM 485 OD1 ASP A 30 4.935 2.059 3.356 1.00 0.00 O ATOM 486 OD2 ASP A 30 3.585 3.041 1.927 1.00 0.00 O ATOM 0 H ASP A 30 7.705 0.897 0.272 1.00 0.00 H new ATOM 0 HA ASP A 30 5.354 0.039 1.790 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.543 2.505 1.247 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.189 2.476 0.134 1.00 0.00 H new ATOM 491 N HIS A 31 3.900 -0.732 -0.037 1.00 0.00 N ATOM 492 CA HIS A 31 3.051 -1.264 -1.091 1.00 0.00 C ATOM 493 C HIS A 31 1.683 -0.586 -1.079 1.00 0.00 C ATOM 494 O HIS A 31 0.980 -0.607 -0.070 1.00 0.00 O ATOM 495 CB HIS A 31 2.887 -2.772 -0.915 1.00 0.00 C ATOM 496 CG HIS A 31 3.933 -3.576 -1.623 1.00 0.00 C ATOM 497 ND1 HIS A 31 5.281 -3.453 -1.361 1.00 0.00 N ATOM 498 CD2 HIS A 31 3.824 -4.521 -2.588 1.00 0.00 C ATOM 499 CE1 HIS A 31 5.956 -4.286 -2.133 1.00 0.00 C ATOM 500 NE2 HIS A 31 5.095 -4.945 -2.886 1.00 0.00 N ATOM 0 H HIS A 31 3.631 -1.019 0.904 1.00 0.00 H new ATOM 0 HA HIS A 31 3.526 -1.063 -2.051 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.915 -3.010 0.148 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.904 -3.067 -1.282 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.693 -2.818 -0.678 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.908 -4.874 -3.038 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.029 -4.407 -2.146 1.00 0.00 H new ATOM 509 N LYS A 32 1.312 0.013 -2.206 1.00 0.00 N ATOM 510 CA LYS A 32 0.031 0.693 -2.323 1.00 0.00 C ATOM 511 C LYS A 32 -0.532 0.553 -3.732 1.00 0.00 C ATOM 512 O LYS A 32 -0.317 -0.456 -4.408 1.00 0.00 O ATOM 513 CB LYS A 32 0.181 2.174 -1.972 1.00 0.00 C ATOM 514 CG LYS A 32 0.587 2.418 -0.530 1.00 0.00 C ATOM 515 CD LYS A 32 1.677 3.472 -0.434 1.00 0.00 C ATOM 516 CE LYS A 32 1.114 4.872 -0.606 1.00 0.00 C ATOM 517 NZ LYS A 32 1.939 5.690 -1.538 1.00 0.00 N ATOM 0 H LYS A 32 1.882 0.040 -3.051 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.663 0.227 -1.623 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.925 2.622 -2.631 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.764 2.682 -2.166 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.282 2.737 0.046 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.939 1.487 -0.086 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.175 3.395 0.533 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.433 3.286 -1.197 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.093 4.809 -0.984 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.065 5.366 0.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.930 6.683 -1.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.917 5.336 -1.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.547 5.623 -2.499 1.00 0.00 H new ATOM 531 N CYS A 33 -1.257 1.574 -4.162 1.00 0.00 N ATOM 532 CA CYS A 33 -1.866 1.589 -5.479 1.00 0.00 C ATOM 533 C CYS A 33 -1.093 2.499 -6.427 1.00 0.00 C ATOM 534 O CYS A 33 -0.809 3.651 -6.101 1.00 0.00 O ATOM 535 CB CYS A 33 -3.310 2.064 -5.364 1.00 0.00 C ATOM 536 SG CYS A 33 -4.492 0.753 -4.929 1.00 0.00 S ATOM 0 H CYS A 33 -1.438 2.412 -3.609 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.843 0.578 -5.886 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.363 2.850 -4.611 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.611 2.509 -6.312 1.00 0.00 H new ATOM 541 N ILE A 34 -0.759 1.977 -7.601 1.00 0.00 N ATOM 542 CA ILE A 34 -0.022 2.745 -8.593 1.00 0.00 C ATOM 543 C ILE A 34 -0.773 2.785 -9.920 1.00 0.00 C ATOM 544 O ILE A 34 -1.988 2.972 -9.949 1.00 0.00 O ATOM 545 CB ILE A 34 1.383 2.159 -8.826 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.444 0.713 -8.333 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.433 3.009 -8.126 1.00 0.00 C ATOM 548 CD1 ILE A 34 1.470 0.588 -6.826 1.00 0.00 C ATOM 0 H ILE A 34 -0.987 1.025 -7.888 1.00 0.00 H new ATOM 0 HA ILE A 34 0.077 3.758 -8.203 1.00 0.00 H new ATOM 0 HB ILE A 34 1.592 2.167 -9.896 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.582 0.169 -8.720 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.333 0.235 -8.744 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.421 2.583 -8.299 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.401 4.024 -8.521 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.230 3.030 -7.055 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.513 -0.465 -6.549 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.347 1.103 -6.433 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.569 1.036 -6.408 1.00 0.00 H new ATOM 560 N GLY A 35 -0.042 2.607 -11.014 1.00 0.00 N ATOM 561 CA GLY A 35 -0.656 2.625 -12.328 1.00 0.00 C ATOM 562 C GLY A 35 0.354 2.460 -13.445 1.00 0.00 C ATOM 563 O GLY A 35 0.965 3.472 -13.848 1.00 0.00 O ATOM 564 OXT GLY A 35 0.537 1.318 -13.915 1.00 0.00 O ATOM 0 H GLY A 35 0.966 2.450 -11.014 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.395 1.826 -12.391 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.191 3.565 -12.462 1.00 0.00 H new TER 568 GLY A 35