USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 274 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 Set 1.1: A 3 CYS SG : rot -54:sc= -1.35! USER MOD Set 1.2: A 18 CYS SG : rot 109:sc= 1.46 USER MOD Set 2.1: A 17 CYS SG : rot -40:sc= -8.85! USER MOD Set 2.2: A 33 CYS SG : rot -102:sc= 0.522 USER MOD Set 3.1: A 10 CYS SG : rot -1:sc= -1.63! USER MOD Set 3.2: A 31 HIS : no HE2:sc= -4.1! C(o=-5.7!,f=-5.1!) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.112 (180deg=-0.112) USER MOD Single : A 2 GLN : amide:sc= -3.01! C(o=-3!,f=-3.6!) USER MOD Single : A 5 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0266) 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 23 CYS SG : rot -100:sc= -4.14! USER MOD Single : A 24 LYS NZ :NH3+ -157:sc= -3.18! (180deg=-4.85!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -1.03 K(o=-1,f=0.047!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 11.772 11.673 8.673 1.00 0.00 N HETATM 2 CA PCA A 1 12.492 12.489 7.655 1.00 0.00 C HETATM 3 CB PCA A 1 13.859 12.888 8.239 1.00 0.00 C HETATM 4 CG PCA A 1 13.941 12.283 9.646 1.00 0.00 C HETATM 5 CD PCA A 1 12.623 11.519 9.885 1.00 0.00 C HETATM 6 OE PCA A 1 12.152 11.471 11.017 1.00 0.00 O HETATM 7 C PCA A 1 12.661 11.709 6.362 1.00 0.00 C HETATM 8 O PCA A 1 13.425 12.114 5.487 1.00 0.00 O HETATM 0 H2 PCA A 1 11.667 12.224 9.549 1.00 0.00 H new HETATM 0 HA PCA A 1 11.916 13.384 7.419 1.00 0.00 H new HETATM 0 HB2 PCA A 1 14.669 12.516 7.612 1.00 0.00 H new HETATM 0 HB3 PCA A 1 13.959 13.973 8.279 1.00 0.00 H new HETATM 0 HG2 PCA A 1 14.796 11.612 9.728 1.00 0.00 H new HETATM 0 HG3 PCA A 1 14.075 13.064 10.394 1.00 0.00 H new ATOM 15 N GLN A 2 11.900 10.622 6.214 1.00 0.00 N ATOM 16 CA GLN A 2 11.866 9.880 4.965 1.00 0.00 C ATOM 17 C GLN A 2 10.419 9.562 4.603 1.00 0.00 C ATOM 18 O GLN A 2 9.541 9.650 5.460 1.00 0.00 O ATOM 19 CB GLN A 2 12.684 8.600 5.115 1.00 0.00 C ATOM 20 CG GLN A 2 11.949 7.628 6.035 1.00 0.00 C ATOM 21 CD GLN A 2 11.853 8.188 7.449 1.00 0.00 C ATOM 22 OE1 GLN A 2 12.847 8.655 8.000 1.00 0.00 O ATOM 23 NE2 GLN A 2 10.687 8.021 8.078 1.00 0.00 N ATOM 0 H GLN A 2 11.302 10.241 6.947 1.00 0.00 H new ATOM 0 HA GLN A 2 12.300 10.477 4.163 1.00 0.00 H new ATOM 0 HB2 GLN A 2 12.844 8.142 4.139 1.00 0.00 H new ATOM 0 HB3 GLN A 2 13.668 8.831 5.524 1.00 0.00 H new ATOM 0 HG2 GLN A 2 10.949 7.438 5.646 1.00 0.00 H new ATOM 0 HG3 GLN A 2 12.471 6.671 6.053 1.00 0.00 H new ATOM 0 HE21 GLN A 2 9.889 7.629 7.578 1.00 0.00 H new ATOM 0 HE22 GLN A 2 10.594 8.286 9.059 1.00 0.00 H new ATOM 32 N CYS A 3 10.151 9.387 3.306 1.00 0.00 N ATOM 33 CA CYS A 3 8.803 9.196 2.827 1.00 0.00 C ATOM 34 C CYS A 3 7.950 10.441 3.155 1.00 0.00 C ATOM 35 O CYS A 3 8.494 11.520 2.850 1.00 0.00 O ATOM 36 CB CYS A 3 8.186 7.941 3.429 1.00 0.00 C ATOM 37 SG CYS A 3 7.238 8.237 4.953 1.00 0.00 S ATOM 0 H CYS A 3 10.862 9.376 2.575 1.00 0.00 H new ATOM 0 HA CYS A 3 8.830 9.065 1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.530 7.481 2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.980 7.225 3.641 1.00 0.00 H new ATOM 0 HG CYS A 3 7.985 8.863 5.814 1.00 0.00 H new ATOM 42 N VAL A 4 6.617 10.231 3.090 1.00 0.00 N ATOM 43 CA VAL A 4 5.773 11.376 2.678 1.00 0.00 C ATOM 44 C VAL A 4 4.315 10.978 2.808 1.00 0.00 C ATOM 45 O VAL A 4 3.895 10.005 2.174 1.00 0.00 O ATOM 46 CB VAL A 4 6.208 11.734 1.260 1.00 0.00 C ATOM 47 CG1 VAL A 4 5.114 11.411 0.248 1.00 0.00 C ATOM 48 CG2 VAL A 4 6.522 13.230 1.197 1.00 0.00 C ATOM 0 H VAL A 4 6.132 9.358 3.298 1.00 0.00 H new ATOM 0 HA VAL A 4 5.890 12.261 3.303 1.00 0.00 H new ATOM 0 HB VAL A 4 7.091 11.145 1.011 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.454 11.677 -0.753 1.00 0.00 H new ATOM 0 HG12 VAL A 4 4.889 10.345 0.283 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.216 11.979 0.489 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.834 13.494 0.186 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.632 13.800 1.463 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.324 13.463 1.897 1.00 0.00 H new ATOM 58 N LYS A 5 3.638 11.515 3.832 1.00 0.00 N ATOM 59 CA LYS A 5 2.346 10.988 4.244 1.00 0.00 C ATOM 60 C LYS A 5 1.457 12.118 4.754 1.00 0.00 C ATOM 61 O LYS A 5 1.565 12.475 5.930 1.00 0.00 O ATOM 62 CB LYS A 5 2.563 9.942 5.338 1.00 0.00 C ATOM 63 CG LYS A 5 3.457 10.528 6.427 1.00 0.00 C ATOM 64 CD LYS A 5 4.823 9.848 6.387 1.00 0.00 C ATOM 65 CE LYS A 5 5.875 10.783 6.981 1.00 0.00 C ATOM 66 NZ LYS A 5 5.659 10.966 8.426 1.00 0.00 N ATOM 0 H LYS A 5 3.967 12.308 4.382 1.00 0.00 H new ATOM 0 HA LYS A 5 1.849 10.523 3.393 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.606 9.639 5.762 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.023 9.048 4.916 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.570 11.602 6.281 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.997 10.386 7.405 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.793 8.914 6.948 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.085 9.594 5.360 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.870 10.374 6.807 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.834 11.749 6.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.442 11.521 8.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.762 11.469 8.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.620 10.037 8.892 1.00 0.00 H new ATOM 80 N LYS A 6 0.374 12.397 4.019 1.00 0.00 N ATOM 81 CA LYS A 6 -0.678 13.272 4.503 1.00 0.00 C ATOM 82 C LYS A 6 -0.198 14.720 4.491 1.00 0.00 C ATOM 83 O LYS A 6 0.431 15.165 5.449 1.00 0.00 O ATOM 84 CB LYS A 6 -1.084 12.850 5.915 1.00 0.00 C ATOM 85 CG LYS A 6 -2.583 13.067 6.098 1.00 0.00 C ATOM 86 CD LYS A 6 -2.930 13.000 7.582 1.00 0.00 C ATOM 87 CE LYS A 6 -4.384 13.423 7.784 1.00 0.00 C ATOM 88 NZ LYS A 6 -5.303 12.331 7.420 1.00 0.00 N ATOM 0 H LYS A 6 0.211 12.023 3.084 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.547 13.193 3.849 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.835 11.802 6.079 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.529 13.429 6.653 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.874 14.035 5.689 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.141 12.308 5.549 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.779 11.988 7.956 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.268 13.652 8.151 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.543 13.707 8.824 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.599 14.303 7.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.285 12.641 7.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.164 12.079 6.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.110 11.501 8.017 1.00 0.00 H new ATOM 102 N ASP A 7 -0.754 15.514 3.564 1.00 0.00 N ATOM 103 CA ASP A 7 -0.319 16.891 3.408 1.00 0.00 C ATOM 104 C ASP A 7 1.171 16.934 3.087 1.00 0.00 C ATOM 105 O ASP A 7 1.754 18.018 3.056 1.00 0.00 O ATOM 106 CB ASP A 7 -0.617 17.662 4.695 1.00 0.00 C ATOM 107 CG ASP A 7 -1.802 18.601 4.498 1.00 0.00 C ATOM 108 OD1 ASP A 7 -2.901 18.073 4.226 1.00 0.00 O ATOM 109 OD2 ASP A 7 -1.558 19.827 4.506 1.00 0.00 O ATOM 0 H ASP A 7 -1.494 15.223 2.925 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.859 17.356 2.583 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.831 16.962 5.503 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.261 18.234 4.994 1.00 0.00 H new ATOM 114 N GLU A 8 1.716 15.804 2.629 1.00 0.00 N ATOM 115 CA GLU A 8 3.064 15.780 2.084 1.00 0.00 C ATOM 116 C GLU A 8 3.002 15.968 0.571 1.00 0.00 C ATOM 117 O GLU A 8 2.026 16.525 0.069 1.00 0.00 O ATOM 118 CB GLU A 8 3.735 14.458 2.445 1.00 0.00 C ATOM 119 CG GLU A 8 4.645 14.667 3.654 1.00 0.00 C ATOM 120 CD GLU A 8 3.887 15.340 4.792 1.00 0.00 C ATOM 121 OE1 GLU A 8 2.885 14.737 5.235 1.00 0.00 O ATOM 122 OE2 GLU A 8 4.408 16.359 5.294 1.00 0.00 O ATOM 0 H GLU A 8 1.242 14.901 2.627 1.00 0.00 H new ATOM 0 HA GLU A 8 3.654 16.592 2.509 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.981 13.704 2.669 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.314 14.088 1.599 1.00 0.00 H new ATOM 0 HG2 GLU A 8 5.037 13.707 3.990 1.00 0.00 H new ATOM 0 HG3 GLU A 8 5.501 15.279 3.369 1.00 0.00 H new ATOM 129 N LEU A 9 4.141 15.770 -0.097 1.00 0.00 N ATOM 130 CA LEU A 9 4.256 16.063 -1.514 1.00 0.00 C ATOM 131 C LEU A 9 3.969 14.804 -2.323 1.00 0.00 C ATOM 132 O LEU A 9 4.064 13.696 -1.800 1.00 0.00 O ATOM 133 CB LEU A 9 5.660 16.588 -1.809 1.00 0.00 C ATOM 134 CG LEU A 9 5.934 17.817 -0.946 1.00 0.00 C ATOM 135 CD1 LEU A 9 6.681 17.396 0.317 1.00 0.00 C ATOM 136 CD2 LEU A 9 6.786 18.810 -1.733 1.00 0.00 C ATOM 0 H LEU A 9 4.994 15.407 0.328 1.00 0.00 H new ATOM 0 HA LEU A 9 3.530 16.826 -1.795 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.400 15.814 -1.604 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.750 16.844 -2.865 1.00 0.00 H new ATOM 0 HG LEU A 9 4.989 18.286 -0.670 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.877 18.273 0.933 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.074 16.686 0.879 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.626 16.928 0.042 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.983 19.688 -1.118 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.731 18.341 -2.008 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.254 19.111 -2.636 1.00 0.00 H new ATOM 148 N CYS A 10 3.659 14.978 -3.610 1.00 0.00 N ATOM 149 CA CYS A 10 3.450 13.854 -4.501 1.00 0.00 C ATOM 150 C CYS A 10 4.675 13.655 -5.384 1.00 0.00 C ATOM 151 O CYS A 10 5.214 14.617 -5.926 1.00 0.00 O ATOM 152 CB CYS A 10 2.204 14.101 -5.356 1.00 0.00 C ATOM 153 SG CYS A 10 2.547 14.907 -6.947 1.00 0.00 S ATOM 0 H CYS A 10 3.549 15.891 -4.051 1.00 0.00 H new ATOM 0 HA CYS A 10 3.299 12.949 -3.913 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.709 13.148 -5.543 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.505 14.718 -4.791 1.00 0.00 H new ATOM 0 HG CYS A 10 3.820 15.152 -7.044 1.00 0.00 H new ATOM 158 N ILE A 11 5.064 12.395 -5.586 1.00 0.00 N ATOM 159 CA ILE A 11 6.151 12.064 -6.491 1.00 0.00 C ATOM 160 C ILE A 11 5.809 10.785 -7.243 1.00 0.00 C ATOM 161 O ILE A 11 5.794 9.719 -6.625 1.00 0.00 O ATOM 162 CB ILE A 11 7.435 11.882 -5.682 1.00 0.00 C ATOM 163 CG1 ILE A 11 7.872 13.219 -5.095 1.00 0.00 C ATOM 164 CG2 ILE A 11 8.535 11.330 -6.582 1.00 0.00 C ATOM 165 CD1 ILE A 11 8.625 12.980 -3.788 1.00 0.00 C ATOM 0 H ILE A 11 4.637 11.589 -5.130 1.00 0.00 H new ATOM 0 HA ILE A 11 6.297 12.867 -7.214 1.00 0.00 H new ATOM 0 HB ILE A 11 7.249 11.180 -4.869 1.00 0.00 H new ATOM 0 HG12 ILE A 11 8.510 13.748 -5.803 1.00 0.00 H new ATOM 0 HG13 ILE A 11 7.002 13.851 -4.916 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.449 11.201 -6.002 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.224 10.367 -6.988 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.719 12.026 -7.400 1.00 0.00 H new ATOM 0 HD11 ILE A 11 8.938 13.936 -3.368 1.00 0.00 H new ATOM 0 HD12 ILE A 11 7.972 12.469 -3.080 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.503 12.364 -3.981 1.00 0.00 H new ATOM 177 N PRO A 12 5.528 10.871 -8.545 1.00 0.00 N ATOM 178 CA PRO A 12 4.863 9.745 -9.225 1.00 0.00 C ATOM 179 C PRO A 12 5.892 8.806 -9.821 1.00 0.00 C ATOM 180 O PRO A 12 5.602 8.126 -10.809 1.00 0.00 O ATOM 181 CB PRO A 12 3.968 10.358 -10.314 1.00 0.00 C ATOM 182 CG PRO A 12 4.199 11.877 -10.290 1.00 0.00 C ATOM 183 CD PRO A 12 5.203 12.165 -9.166 1.00 0.00 C ATOM 0 HA PRO A 12 4.267 9.155 -8.529 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.216 9.947 -11.292 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.920 10.125 -10.127 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.585 12.223 -11.249 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.262 12.406 -10.114 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.101 12.640 -9.562 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.777 12.850 -8.433 1.00 0.00 H new ATOM 191 N TYR A 13 7.027 8.632 -9.137 1.00 0.00 N ATOM 192 CA TYR A 13 7.998 7.622 -9.516 1.00 0.00 C ATOM 193 C TYR A 13 9.136 7.582 -8.504 1.00 0.00 C ATOM 194 O TYR A 13 9.598 6.497 -8.149 1.00 0.00 O ATOM 195 CB TYR A 13 8.530 7.933 -10.919 1.00 0.00 C ATOM 196 CG TYR A 13 9.130 9.316 -11.035 1.00 0.00 C ATOM 197 CD1 TYR A 13 8.294 10.433 -11.155 1.00 0.00 C ATOM 198 CD2 TYR A 13 10.521 9.478 -11.025 1.00 0.00 C ATOM 199 CE1 TYR A 13 8.850 11.715 -11.263 1.00 0.00 C ATOM 200 CE2 TYR A 13 11.077 10.759 -11.133 1.00 0.00 C ATOM 201 CZ TYR A 13 10.242 11.878 -11.252 1.00 0.00 C ATOM 202 OH TYR A 13 10.782 13.125 -11.358 1.00 0.00 O ATOM 0 H TYR A 13 7.289 9.182 -8.319 1.00 0.00 H new ATOM 0 HA TYR A 13 7.521 6.642 -9.527 1.00 0.00 H new ATOM 0 HB2 TYR A 13 9.284 7.193 -11.187 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.717 7.835 -11.639 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.221 10.307 -11.164 1.00 0.00 H new ATOM 0 HD2 TYR A 13 11.165 8.616 -10.934 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.206 12.577 -11.355 1.00 0.00 H new ATOM 0 HE2 TYR A 13 12.150 10.884 -11.125 1.00 0.00 H new ATOM 0 HH TYR A 13 11.760 13.061 -11.333 1.00 0.00 H new ATOM 212 N TYR A 14 9.749 8.742 -8.250 1.00 0.00 N ATOM 213 CA TYR A 14 10.943 8.812 -7.428 1.00 0.00 C ATOM 214 C TYR A 14 10.612 8.426 -5.993 1.00 0.00 C ATOM 215 O TYR A 14 11.488 7.975 -5.257 1.00 0.00 O ATOM 216 CB TYR A 14 11.524 10.228 -7.496 1.00 0.00 C ATOM 217 CG TYR A 14 12.453 10.555 -6.348 1.00 0.00 C ATOM 218 CD1 TYR A 14 13.713 9.947 -6.274 1.00 0.00 C ATOM 219 CD2 TYR A 14 12.054 11.465 -5.362 1.00 0.00 C ATOM 220 CE1 TYR A 14 14.574 10.251 -5.211 1.00 0.00 C ATOM 221 CE2 TYR A 14 12.915 11.769 -4.300 1.00 0.00 C ATOM 222 CZ TYR A 14 14.175 11.161 -4.224 1.00 0.00 C ATOM 223 OH TYR A 14 15.013 11.457 -3.190 1.00 0.00 O ATOM 0 H TYR A 14 9.431 9.643 -8.607 1.00 0.00 H new ATOM 0 HA TYR A 14 11.688 8.110 -7.802 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.065 10.346 -8.435 1.00 0.00 H new ATOM 0 HB3 TYR A 14 10.706 10.948 -7.507 1.00 0.00 H new ATOM 0 HD1 TYR A 14 14.020 9.245 -7.035 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.082 11.933 -5.420 1.00 0.00 H new ATOM 0 HE1 TYR A 14 15.546 9.783 -5.153 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.608 12.472 -3.540 1.00 0.00 H new ATOM 0 HH TYR A 14 14.582 12.106 -2.596 1.00 0.00 H new ATOM 233 N LEU A 15 9.333 8.523 -5.625 1.00 0.00 N ATOM 234 CA LEU A 15 8.881 8.097 -4.314 1.00 0.00 C ATOM 235 C LEU A 15 7.501 7.458 -4.429 1.00 0.00 C ATOM 236 O LEU A 15 6.738 7.799 -5.331 1.00 0.00 O ATOM 237 CB LEU A 15 8.840 9.303 -3.376 1.00 0.00 C ATOM 238 CG LEU A 15 10.207 9.488 -2.725 1.00 0.00 C ATOM 239 CD1 LEU A 15 10.282 10.872 -2.085 1.00 0.00 C ATOM 240 CD2 LEU A 15 10.409 8.421 -1.652 1.00 0.00 C ATOM 0 H LEU A 15 8.596 8.895 -6.224 1.00 0.00 H new ATOM 0 HA LEU A 15 9.571 7.358 -3.907 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.566 10.200 -3.931 1.00 0.00 H new ATOM 0 HB3 LEU A 15 8.078 9.156 -2.611 1.00 0.00 H new ATOM 0 HG LEU A 15 10.985 9.394 -3.482 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.259 11.005 -1.619 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.138 11.635 -2.850 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.503 10.965 -1.328 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.386 8.553 -1.187 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.631 8.515 -0.895 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.355 7.432 -2.107 1.00 0.00 H new ATOM 252 N ASP A 16 7.126 6.669 -3.419 1.00 0.00 N ATOM 253 CA ASP A 16 5.779 6.133 -3.330 1.00 0.00 C ATOM 254 C ASP A 16 5.213 6.404 -1.940 1.00 0.00 C ATOM 255 O ASP A 16 5.708 5.850 -0.959 1.00 0.00 O ATOM 256 CB ASP A 16 5.813 4.631 -3.616 1.00 0.00 C ATOM 257 CG ASP A 16 4.455 3.998 -3.339 1.00 0.00 C ATOM 258 OD1 ASP A 16 3.460 4.753 -3.373 1.00 0.00 O ATOM 259 OD2 ASP A 16 4.441 2.771 -3.099 1.00 0.00 O ATOM 0 H ASP A 16 7.741 6.391 -2.655 1.00 0.00 H new ATOM 0 HA ASP A 16 5.137 6.616 -4.066 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.094 4.460 -4.655 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.574 4.155 -2.998 1.00 0.00 H new ATOM 264 N CYS A 17 4.331 7.402 -1.841 1.00 0.00 N ATOM 265 CA CYS A 17 3.854 7.873 -0.553 1.00 0.00 C ATOM 266 C CYS A 17 3.455 6.686 0.314 1.00 0.00 C ATOM 267 O CYS A 17 3.350 5.565 -0.180 1.00 0.00 O ATOM 268 CB CYS A 17 2.667 8.816 -0.769 1.00 0.00 C ATOM 269 SG CYS A 17 1.423 8.757 0.553 1.00 0.00 S ATOM 0 H CYS A 17 3.937 7.895 -2.642 1.00 0.00 H new ATOM 0 HA CYS A 17 4.646 8.418 -0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.039 9.837 -0.858 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.187 8.568 -1.716 1.00 0.00 H new ATOM 0 HG CYS A 17 1.258 7.527 0.939 1.00 0.00 H new ATOM 274 N CYS A 18 3.411 6.902 1.631 1.00 0.00 N ATOM 275 CA CYS A 18 3.081 5.846 2.568 1.00 0.00 C ATOM 276 C CYS A 18 1.625 5.432 2.392 1.00 0.00 C ATOM 277 O CYS A 18 0.762 6.284 2.190 1.00 0.00 O ATOM 278 CB CYS A 18 3.331 6.342 3.997 1.00 0.00 C ATOM 279 SG CYS A 18 4.875 5.725 4.727 1.00 0.00 S ATOM 0 H CYS A 18 3.602 7.805 2.066 1.00 0.00 H new ATOM 0 HA CYS A 18 3.710 4.977 2.378 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.351 7.432 3.995 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.495 6.040 4.628 1.00 0.00 H new ATOM 0 HG CYS A 18 5.733 6.698 4.814 1.00 0.00 H new ATOM 284 N GLU A 19 1.341 4.145 2.608 1.00 0.00 N ATOM 285 CA GLU A 19 -0.028 3.661 2.625 1.00 0.00 C ATOM 286 C GLU A 19 -0.648 3.929 3.991 1.00 0.00 C ATOM 287 O GLU A 19 0.047 3.840 5.003 1.00 0.00 O ATOM 288 CB GLU A 19 -0.040 2.167 2.308 1.00 0.00 C ATOM 289 CG GLU A 19 0.939 1.445 3.231 1.00 0.00 C ATOM 290 CD GLU A 19 2.245 1.143 2.504 1.00 0.00 C ATOM 291 OE1 GLU A 19 2.158 0.532 1.417 1.00 0.00 O ATOM 292 OE2 GLU A 19 3.304 1.438 3.099 1.00 0.00 O ATOM 0 H GLU A 19 2.045 3.426 2.773 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.616 4.184 1.871 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.044 1.764 2.439 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.236 2.003 1.266 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.140 2.060 4.108 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.493 0.517 3.587 1.00 0.00 H new ATOM 299 N PRO A 20 -1.885 4.429 4.011 1.00 0.00 N ATOM 300 CA PRO A 20 -2.766 4.307 2.839 1.00 0.00 C ATOM 301 C PRO A 20 -2.586 5.499 1.922 1.00 0.00 C ATOM 302 O PRO A 20 -2.974 5.451 0.755 1.00 0.00 O ATOM 303 CB PRO A 20 -4.204 4.227 3.379 1.00 0.00 C ATOM 304 CG PRO A 20 -4.121 4.347 4.909 1.00 0.00 C ATOM 305 CD PRO A 20 -2.636 4.478 5.276 1.00 0.00 C ATOM 0 HA PRO A 20 -2.530 3.420 2.251 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.817 5.027 2.963 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -4.671 3.285 3.092 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.681 5.215 5.257 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -4.559 3.471 5.388 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.448 5.414 5.802 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -2.328 3.671 5.941 1.00 0.00 H new ATOM 313 N LEU A 21 -2.058 6.601 2.460 1.00 0.00 N ATOM 314 CA LEU A 21 -1.850 7.810 1.685 1.00 0.00 C ATOM 315 C LEU A 21 -1.198 7.460 0.353 1.00 0.00 C ATOM 316 O LEU A 21 -0.713 6.345 0.173 1.00 0.00 O ATOM 317 CB LEU A 21 -0.973 8.777 2.479 1.00 0.00 C ATOM 318 CG LEU A 21 -1.654 9.114 3.802 1.00 0.00 C ATOM 319 CD1 LEU A 21 -0.594 9.330 4.879 1.00 0.00 C ATOM 320 CD2 LEU A 21 -2.479 10.388 3.639 1.00 0.00 C ATOM 0 H LEU A 21 -1.768 6.673 3.435 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.808 8.290 1.485 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.004 8.330 2.664 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.803 9.687 1.903 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.307 8.292 4.094 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.080 9.571 5.825 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.003 8.421 4.996 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.059 10.152 4.587 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.966 10.630 4.584 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.825 11.210 3.347 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.236 10.235 2.869 1.00 0.00 H new ATOM 332 N GLU A 22 -1.152 8.432 -0.562 1.00 0.00 N ATOM 333 CA GLU A 22 -0.650 8.185 -1.903 1.00 0.00 C ATOM 334 C GLU A 22 -0.177 9.494 -2.524 1.00 0.00 C ATOM 335 O GLU A 22 0.013 10.482 -1.817 1.00 0.00 O ATOM 336 CB GLU A 22 -1.757 7.553 -2.745 1.00 0.00 C ATOM 337 CG GLU A 22 -3.063 8.310 -2.514 1.00 0.00 C ATOM 338 CD GLU A 22 -4.034 7.474 -1.689 1.00 0.00 C ATOM 339 OE1 GLU A 22 -4.034 6.241 -1.894 1.00 0.00 O ATOM 340 OE2 GLU A 22 -4.827 8.096 -0.949 1.00 0.00 O ATOM 0 H GLU A 22 -1.456 9.391 -0.393 1.00 0.00 H new ATOM 0 HA GLU A 22 0.197 7.500 -1.863 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.488 7.583 -3.801 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.879 6.504 -2.477 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.858 9.250 -2.001 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.517 8.562 -3.472 1.00 0.00 H new ATOM 347 N CYS A 23 0.203 9.439 -3.803 1.00 0.00 N ATOM 348 CA CYS A 23 0.685 10.612 -4.509 1.00 0.00 C ATOM 349 C CYS A 23 -0.201 10.875 -5.721 1.00 0.00 C ATOM 350 O CYS A 23 -0.679 9.927 -6.343 1.00 0.00 O ATOM 351 CB CYS A 23 2.138 10.374 -4.934 1.00 0.00 C ATOM 352 SG CYS A 23 2.567 11.071 -6.555 1.00 0.00 S ATOM 0 H CYS A 23 0.183 8.588 -4.366 1.00 0.00 H new ATOM 0 HA CYS A 23 0.647 11.487 -3.860 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.799 10.803 -4.181 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.328 9.301 -4.951 1.00 0.00 H new ATOM 0 HG CYS A 23 2.546 10.130 -7.451 1.00 0.00 H new ATOM 357 N LYS A 24 -0.601 12.137 -5.903 1.00 0.00 N ATOM 358 CA LYS A 24 -1.582 12.484 -6.915 1.00 0.00 C ATOM 359 C LYS A 24 -1.533 13.983 -7.191 1.00 0.00 C ATOM 360 O LYS A 24 -1.171 14.758 -6.307 1.00 0.00 O ATOM 361 CB LYS A 24 -2.972 12.068 -6.435 1.00 0.00 C ATOM 362 CG LYS A 24 -3.748 11.457 -7.598 1.00 0.00 C ATOM 363 CD LYS A 24 -4.175 10.037 -7.234 1.00 0.00 C ATOM 364 CE LYS A 24 -5.653 10.035 -6.848 1.00 0.00 C ATOM 365 NZ LYS A 24 -5.819 10.289 -5.407 1.00 0.00 N ATOM 0 H LYS A 24 -0.257 12.929 -5.360 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.357 11.957 -7.842 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.887 11.347 -5.621 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.507 12.932 -6.041 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.624 12.065 -7.824 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.129 11.444 -8.495 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.007 9.367 -8.078 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.571 9.665 -6.406 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.183 10.797 -7.419 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.099 9.075 -7.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.735 9.912 -5.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.053 9.822 -4.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.786 11.313 -5.229 1.00 0.00 H new ATOM 379 N LYS A 25 -2.105 14.394 -8.326 1.00 0.00 N ATOM 380 CA LYS A 25 -2.288 15.805 -8.620 1.00 0.00 C ATOM 381 C LYS A 25 -3.621 16.276 -8.050 1.00 0.00 C ATOM 382 O LYS A 25 -4.675 15.812 -8.480 1.00 0.00 O ATOM 383 CB LYS A 25 -2.245 16.011 -10.134 1.00 0.00 C ATOM 384 CG LYS A 25 -2.622 17.453 -10.460 1.00 0.00 C ATOM 385 CD LYS A 25 -2.340 17.732 -11.933 1.00 0.00 C ATOM 386 CE LYS A 25 -3.236 16.847 -12.798 1.00 0.00 C ATOM 387 NZ LYS A 25 -4.264 17.651 -13.481 1.00 0.00 N ATOM 0 H LYS A 25 -2.447 13.764 -9.052 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.490 16.389 -8.161 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.248 15.789 -10.514 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.933 15.323 -10.625 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.676 17.623 -10.242 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.053 18.140 -9.833 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.523 18.783 -12.157 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.291 17.536 -12.157 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.631 16.320 -13.536 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.714 16.089 -12.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.861 17.029 -14.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.854 18.134 -12.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.804 18.358 -14.090 1.00 0.00 H new ATOM 401 N VAL A 26 -3.574 17.283 -7.174 1.00 0.00 N ATOM 402 CA VAL A 26 -4.781 17.909 -6.667 1.00 0.00 C ATOM 403 C VAL A 26 -5.308 18.910 -7.691 1.00 0.00 C ATOM 404 O VAL A 26 -6.520 19.076 -7.817 1.00 0.00 O ATOM 405 CB VAL A 26 -4.473 18.603 -5.341 1.00 0.00 C ATOM 406 CG1 VAL A 26 -5.677 19.435 -4.909 1.00 0.00 C ATOM 407 CG2 VAL A 26 -4.169 17.553 -4.276 1.00 0.00 C ATOM 0 H VAL A 26 -2.708 17.677 -6.805 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.547 17.153 -6.497 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.608 19.255 -5.465 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.457 19.930 -3.963 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.892 20.185 -5.670 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.543 18.785 -4.785 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.949 18.047 -3.330 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.033 16.900 -4.152 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.308 16.961 -4.585 1.00 0.00 H new ATOM 417 N ASN A 27 -4.419 19.373 -8.574 1.00 0.00 N ATOM 418 CA ASN A 27 -4.813 20.234 -9.673 1.00 0.00 C ATOM 419 C ASN A 27 -3.586 20.635 -10.485 1.00 0.00 C ATOM 420 O ASN A 27 -2.466 20.267 -10.135 1.00 0.00 O ATOM 421 CB ASN A 27 -5.524 21.470 -9.120 1.00 0.00 C ATOM 422 CG ASN A 27 -7.007 21.447 -9.471 1.00 0.00 C ATOM 423 OD1 ASN A 27 -7.829 21.035 -8.655 1.00 0.00 O ATOM 424 ND2 ASN A 27 -7.357 22.042 -10.613 1.00 0.00 N ATOM 0 H ASN A 27 -3.422 19.161 -8.542 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.498 19.699 -10.331 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.403 21.510 -8.037 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.064 22.371 -9.526 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.343 22.171 -10.839 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.638 22.368 -11.260 1.00 0.00 H new ATOM 431 N TRP A 28 -3.778 21.561 -11.429 1.00 0.00 N ATOM 432 CA TRP A 28 -2.674 22.137 -12.172 1.00 0.00 C ATOM 433 C TRP A 28 -2.102 23.347 -11.442 1.00 0.00 C ATOM 434 O TRP A 28 -1.129 23.931 -11.930 1.00 0.00 O ATOM 435 CB TRP A 28 -3.180 22.517 -13.570 1.00 0.00 C ATOM 436 CG TRP A 28 -2.448 23.642 -14.237 1.00 0.00 C ATOM 437 CD1 TRP A 28 -1.165 23.607 -14.639 1.00 0.00 C ATOM 438 CD2 TRP A 28 -2.943 24.974 -14.581 1.00 0.00 C ATOM 439 NE1 TRP A 28 -0.892 24.735 -15.388 1.00 0.00 N ATOM 440 CE2 TRP A 28 -1.943 25.633 -15.347 1.00 0.00 C ATOM 441 CE3 TRP A 28 -4.135 25.677 -14.351 1.00 0.00 C ATOM 442 CZ2 TRP A 28 -2.121 26.929 -15.846 1.00 0.00 C ATOM 443 CZ3 TRP A 28 -4.331 26.971 -14.851 1.00 0.00 C ATOM 444 CH2 TRP A 28 -3.324 27.605 -15.594 1.00 0.00 C ATOM 0 H TRP A 28 -4.695 21.923 -11.691 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.866 21.410 -12.262 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.120 21.637 -14.211 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.234 22.786 -13.495 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.460 22.821 -14.412 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -0.026 24.886 -15.905 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -4.920 25.210 -13.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.339 27.404 -16.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.263 27.484 -14.663 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.474 28.607 -15.969 1.00 0.00 H new ATOM 455 N TRP A 29 -2.426 23.474 -10.151 1.00 0.00 N ATOM 456 CA TRP A 29 -1.778 24.446 -9.290 1.00 0.00 C ATOM 457 C TRP A 29 -1.350 23.783 -7.988 1.00 0.00 C ATOM 458 O TRP A 29 -1.195 24.459 -6.973 1.00 0.00 O ATOM 459 CB TRP A 29 -2.751 25.600 -9.016 1.00 0.00 C ATOM 460 CG TRP A 29 -2.454 26.860 -9.772 1.00 0.00 C ATOM 461 CD1 TRP A 29 -1.664 26.957 -10.856 1.00 0.00 C ATOM 462 CD2 TRP A 29 -2.937 28.214 -9.501 1.00 0.00 C ATOM 463 NE1 TRP A 29 -1.455 28.290 -11.149 1.00 0.00 N ATOM 464 CE2 TRP A 29 -2.254 29.108 -10.370 1.00 0.00 C ATOM 465 CE3 TRP A 29 -3.852 28.778 -8.599 1.00 0.00 C ATOM 466 CZ2 TRP A 29 -2.482 30.490 -10.346 1.00 0.00 C ATOM 467 CZ3 TRP A 29 -4.085 30.158 -8.559 1.00 0.00 C ATOM 468 CH2 TRP A 29 -3.407 31.018 -9.435 1.00 0.00 C ATOM 0 H TRP A 29 -3.137 22.910 -9.686 1.00 0.00 H new ATOM 0 HA TRP A 29 -0.888 24.839 -9.781 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -3.761 25.273 -9.264 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -2.740 25.821 -7.949 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -1.257 26.124 -11.410 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -0.796 28.628 -11.850 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -4.389 28.133 -7.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -1.950 31.142 -11.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -4.791 30.563 -7.849 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -3.597 32.081 -9.408 1.00 0.00 H new ATOM 479 N ASP A 30 -1.186 22.458 -8.013 1.00 0.00 N ATOM 480 CA ASP A 30 -0.882 21.710 -6.807 1.00 0.00 C ATOM 481 C ASP A 30 -0.433 20.296 -7.166 1.00 0.00 C ATOM 482 O ASP A 30 -1.115 19.623 -7.941 1.00 0.00 O ATOM 483 CB ASP A 30 -2.117 21.674 -5.907 1.00 0.00 C ATOM 484 CG ASP A 30 -1.902 22.510 -4.651 1.00 0.00 C ATOM 485 OD1 ASP A 30 -1.039 23.411 -4.710 1.00 0.00 O ATOM 486 OD2 ASP A 30 -2.522 22.155 -3.625 1.00 0.00 O ATOM 0 H ASP A 30 -1.260 21.889 -8.856 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.069 22.199 -6.270 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -2.981 22.050 -6.455 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.339 20.644 -5.629 1.00 0.00 H new ATOM 491 N HIS A 31 0.493 19.755 -6.368 1.00 0.00 N ATOM 492 CA HIS A 31 0.839 18.346 -6.439 1.00 0.00 C ATOM 493 C HIS A 31 1.301 17.874 -5.061 1.00 0.00 C ATOM 494 O HIS A 31 1.970 18.641 -4.364 1.00 0.00 O ATOM 495 CB HIS A 31 1.948 18.149 -7.475 1.00 0.00 C ATOM 496 CG HIS A 31 1.409 17.787 -8.835 1.00 0.00 C ATOM 497 ND1 HIS A 31 1.759 18.491 -9.977 1.00 0.00 N ATOM 498 CD2 HIS A 31 0.780 16.646 -9.285 1.00 0.00 C ATOM 499 CE1 HIS A 31 1.553 17.680 -11.027 1.00 0.00 C ATOM 500 NE2 HIS A 31 0.862 16.591 -10.677 1.00 0.00 N ATOM 0 H HIS A 31 1.014 20.280 -5.666 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.029 17.760 -6.740 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.535 19.064 -7.552 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.624 17.364 -7.135 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.109 19.449 -10.013 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.299 15.910 -8.658 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.902 17.882 -12.029 1.00 0.00 H new ATOM 508 N LYS A 32 0.674 16.805 -4.560 1.00 0.00 N ATOM 509 CA LYS A 32 0.838 16.414 -3.170 1.00 0.00 C ATOM 510 C LYS A 32 0.110 15.103 -2.906 1.00 0.00 C ATOM 511 O LYS A 32 -0.490 14.531 -3.813 1.00 0.00 O ATOM 512 CB LYS A 32 0.289 17.525 -2.274 1.00 0.00 C ATOM 513 CG LYS A 32 -1.188 17.742 -2.590 1.00 0.00 C ATOM 514 CD LYS A 32 -1.681 19.002 -1.883 1.00 0.00 C ATOM 515 CE LYS A 32 -1.746 18.750 -0.378 1.00 0.00 C ATOM 516 NZ LYS A 32 -0.817 19.635 0.345 1.00 0.00 N ATOM 0 H LYS A 32 0.053 16.202 -5.099 1.00 0.00 H new ATOM 0 HA LYS A 32 1.895 16.264 -2.951 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.413 17.257 -1.225 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.847 18.447 -2.435 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.330 17.837 -3.666 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.770 16.879 -2.267 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.011 19.836 -2.094 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.666 19.281 -2.259 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.763 18.915 -0.021 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.500 17.709 -0.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.880 19.445 1.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.155 19.459 0.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.069 20.627 0.162 1.00 0.00 H new ATOM 530 N CYS A 33 0.079 14.685 -1.639 1.00 0.00 N ATOM 531 CA CYS A 33 -0.586 13.456 -1.255 1.00 0.00 C ATOM 532 C CYS A 33 -2.098 13.638 -1.336 1.00 0.00 C ATOM 533 O CYS A 33 -2.571 14.562 -1.995 1.00 0.00 O ATOM 534 CB CYS A 33 -0.166 13.076 0.169 1.00 0.00 C ATOM 535 SG CYS A 33 1.485 12.327 0.269 1.00 0.00 S ATOM 0 H CYS A 33 0.511 15.188 -0.864 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.298 12.655 -1.936 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.189 13.968 0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.897 12.379 0.580 1.00 0.00 H new ATOM 0 HG CYS A 33 1.370 11.038 0.392 1.00 0.00 H new ATOM 540 N ILE A 34 -2.842 12.656 -0.819 1.00 0.00 N ATOM 541 CA ILE A 34 -4.281 12.608 -1.024 1.00 0.00 C ATOM 542 C ILE A 34 -4.967 12.160 0.261 1.00 0.00 C ATOM 543 O ILE A 34 -5.878 12.828 0.744 1.00 0.00 O ATOM 544 CB ILE A 34 -4.592 11.648 -2.169 1.00 0.00 C ATOM 545 CG1 ILE A 34 -3.758 12.016 -3.391 1.00 0.00 C ATOM 546 CG2 ILE A 34 -6.075 11.720 -2.513 1.00 0.00 C ATOM 547 CD1 ILE A 34 -2.342 11.468 -3.227 1.00 0.00 C ATOM 0 H ILE A 34 -2.468 11.890 -0.259 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.654 13.598 -1.284 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.346 10.631 -1.862 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.215 11.608 -4.292 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.728 13.099 -3.511 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.293 11.033 -3.331 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.665 11.443 -1.639 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.330 12.736 -2.815 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.746 11.731 -4.101 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.887 11.898 -2.335 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.381 10.383 -3.128 1.00 0.00 H new ATOM 559 N GLY A 35 -4.588 10.981 0.759 1.00 0.00 N ATOM 560 CA GLY A 35 -5.224 10.406 1.929 1.00 0.00 C ATOM 561 C GLY A 35 -5.396 11.470 3.004 1.00 0.00 C ATOM 562 O GLY A 35 -4.411 12.202 3.240 1.00 0.00 O ATOM 563 OXT GLY A 35 -6.495 11.503 3.599 1.00 0.00 O ATOM 0 H GLY A 35 -3.841 10.410 0.363 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.195 9.991 1.658 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.621 9.583 2.313 1.00 0.00 H new TER 567 GLY A 35