USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 392 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+ -157:sc= 1.12 (180deg=0.901) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -163:sc= -0.0211 (180deg=-0.276) USER MOD Single : A 37 LYS NZ :NH3+ -158:sc= -0.0819 (180deg=-0.482) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 50 HIS : no HE2:sc= -7.16! C(o=-7.2!,f=-5.8!) USER MOD Single : A 52 HIS : no HD1:sc= -0.114 X(o=-0.11,f=0) USER MOD Single : A 56 LYS NZ :NH3+ -153:sc= -0.0979 (180deg=-0.473) USER MOD Single : A 59 HIS : no HD1:sc= -0.432 K(o=-0.43,f=0.1) USER MOD ----------------------------------------------------------------- ATOM 37 N LYS A 4 -6.580 0.807 -1.737 1.00 0.00 N ATOM 38 CA LYS A 4 -7.745 1.361 -2.388 1.00 0.00 C ATOM 39 C LYS A 4 -7.464 2.826 -2.689 1.00 0.00 C ATOM 40 O LYS A 4 -8.073 3.451 -3.556 1.00 0.00 O ATOM 41 CB LYS A 4 -8.914 1.240 -1.424 1.00 0.00 C ATOM 42 CG LYS A 4 -10.276 1.585 -2.022 1.00 0.00 C ATOM 43 CD LYS A 4 -10.631 0.686 -3.194 1.00 0.00 C ATOM 44 CE LYS A 4 -11.846 -0.166 -2.873 1.00 0.00 C ATOM 45 NZ LYS A 4 -11.604 -1.036 -1.692 1.00 0.00 N ATOM 0 HA LYS A 4 -7.977 0.838 -3.316 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.948 0.219 -1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.732 1.893 -0.570 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -11.042 1.495 -1.252 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.274 2.624 -2.351 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.831 1.294 -4.077 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.784 0.043 -3.434 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.704 0.479 -2.682 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.097 -0.783 -3.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.249 -1.851 -1.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.620 -1.372 -1.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.774 -0.494 -0.821 1.00 0.00 H new ATOM 59 N CYS A 5 -6.511 3.343 -1.936 1.00 0.00 N ATOM 60 CA CYS A 5 -6.063 4.708 -2.038 1.00 0.00 C ATOM 61 C CYS A 5 -5.075 4.881 -3.196 1.00 0.00 C ATOM 62 O CYS A 5 -3.868 5.018 -2.977 1.00 0.00 O ATOM 63 CB CYS A 5 -5.393 5.087 -0.723 1.00 0.00 C ATOM 64 SG CYS A 5 -6.488 5.842 0.544 1.00 0.00 S ATOM 0 H CYS A 5 -6.019 2.807 -1.221 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.918 5.355 -2.235 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.939 4.192 -0.297 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.583 5.784 -0.937 1.00 0.00 H new ATOM 69 N SER A 6 -5.592 4.892 -4.426 1.00 0.00 N ATOM 70 CA SER A 6 -4.769 5.072 -5.621 1.00 0.00 C ATOM 71 C SER A 6 -4.150 6.472 -5.629 1.00 0.00 C ATOM 72 O SER A 6 -4.167 7.161 -4.626 1.00 0.00 O ATOM 73 CB SER A 6 -5.632 4.853 -6.871 1.00 0.00 C ATOM 74 OG SER A 6 -6.412 3.670 -6.755 1.00 0.00 O ATOM 0 H SER A 6 -6.587 4.777 -4.620 1.00 0.00 H new ATOM 0 HA SER A 6 -3.959 4.343 -5.618 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.288 5.711 -7.019 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.992 4.785 -7.751 1.00 0.00 H new ATOM 0 HG SER A 6 -6.954 3.555 -7.564 1.00 0.00 H new ATOM 80 N VAL A 7 -3.610 6.888 -6.756 1.00 0.00 N ATOM 81 CA VAL A 7 -2.994 8.212 -6.876 1.00 0.00 C ATOM 82 C VAL A 7 -3.937 9.321 -6.407 1.00 0.00 C ATOM 83 O VAL A 7 -3.619 10.075 -5.490 1.00 0.00 O ATOM 84 CB VAL A 7 -2.565 8.466 -8.336 1.00 0.00 C ATOM 85 CG1 VAL A 7 -3.644 8.023 -9.301 1.00 0.00 C ATOM 86 CG2 VAL A 7 -2.212 9.928 -8.571 1.00 0.00 C ATOM 0 H VAL A 7 -3.581 6.332 -7.611 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.116 8.228 -6.231 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.669 7.872 -8.518 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.318 8.213 -10.324 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.832 6.957 -9.172 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.560 8.580 -9.103 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.915 10.068 -9.610 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -3.080 10.551 -8.355 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.388 10.213 -7.917 1.00 0.00 H new ATOM 96 N LEU A 8 -5.088 9.406 -7.047 1.00 0.00 N ATOM 97 CA LEU A 8 -6.089 10.421 -6.708 1.00 0.00 C ATOM 98 C LEU A 8 -6.866 10.028 -5.455 1.00 0.00 C ATOM 99 O LEU A 8 -7.407 10.884 -4.762 1.00 0.00 O ATOM 100 CB LEU A 8 -7.070 10.649 -7.874 1.00 0.00 C ATOM 101 CG LEU A 8 -8.070 9.513 -8.147 1.00 0.00 C ATOM 102 CD1 LEU A 8 -9.197 10.003 -9.044 1.00 0.00 C ATOM 103 CD2 LEU A 8 -7.383 8.314 -8.793 1.00 0.00 C ATOM 0 H LEU A 8 -5.361 8.785 -7.809 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.553 11.350 -6.515 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.633 11.561 -7.676 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -6.491 10.822 -8.781 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.483 9.198 -7.189 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.896 9.187 -9.228 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -9.719 10.826 -8.556 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.784 10.347 -9.992 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -8.116 7.528 -8.973 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.936 8.617 -9.740 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -6.605 7.939 -8.128 1.00 0.00 H new ATOM 115 N LYS A 9 -6.923 8.732 -5.170 1.00 0.00 N ATOM 116 CA LYS A 9 -7.639 8.245 -4.008 1.00 0.00 C ATOM 117 C LYS A 9 -6.771 8.383 -2.753 1.00 0.00 C ATOM 118 O LYS A 9 -7.258 8.250 -1.630 1.00 0.00 O ATOM 119 CB LYS A 9 -8.037 6.788 -4.225 1.00 0.00 C ATOM 120 CG LYS A 9 -8.715 6.519 -5.566 1.00 0.00 C ATOM 121 CD LYS A 9 -10.199 6.851 -5.530 1.00 0.00 C ATOM 122 CE LYS A 9 -10.988 5.720 -4.886 1.00 0.00 C ATOM 123 NZ LYS A 9 -12.459 5.949 -4.928 1.00 0.00 N ATOM 0 H LYS A 9 -6.481 8.004 -5.731 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.541 8.841 -3.867 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.146 6.164 -4.149 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.709 6.483 -3.423 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.230 7.110 -6.343 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.584 5.471 -5.835 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.357 7.774 -4.973 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.563 7.024 -6.543 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.755 4.785 -5.395 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.672 5.606 -3.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.948 5.150 -4.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.688 6.827 -4.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.770 6.031 -5.917 1.00 0.00 H new ATOM 137 N LYS A 10 -5.483 8.658 -2.956 1.00 0.00 N ATOM 138 CA LYS A 10 -4.539 8.828 -1.852 1.00 0.00 C ATOM 139 C LYS A 10 -4.745 10.198 -1.227 1.00 0.00 C ATOM 140 O LYS A 10 -4.291 10.476 -0.127 1.00 0.00 O ATOM 141 CB LYS A 10 -3.084 8.675 -2.343 1.00 0.00 C ATOM 142 CG LYS A 10 -2.053 8.645 -1.218 1.00 0.00 C ATOM 143 CD LYS A 10 -0.628 8.610 -1.753 1.00 0.00 C ATOM 144 CE LYS A 10 -0.270 7.248 -2.332 1.00 0.00 C ATOM 145 NZ LYS A 10 -0.240 6.186 -1.286 1.00 0.00 N ATOM 0 H LYS A 10 -5.067 8.768 -3.881 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.721 8.055 -1.106 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.001 7.756 -2.923 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.849 9.499 -3.016 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.181 9.523 -0.585 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.226 7.771 -0.590 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.511 9.373 -2.522 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.067 8.857 -0.950 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.995 6.979 -3.101 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.704 7.305 -2.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.275 5.358 -1.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.239 6.548 -0.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.213 5.910 -1.043 1.00 0.00 H new ATOM 159 N VAL A 11 -5.463 11.043 -1.943 1.00 0.00 N ATOM 160 CA VAL A 11 -5.769 12.372 -1.474 1.00 0.00 C ATOM 161 C VAL A 11 -6.958 12.292 -0.521 1.00 0.00 C ATOM 162 O VAL A 11 -7.165 13.152 0.339 1.00 0.00 O ATOM 163 CB VAL A 11 -6.081 13.276 -2.690 1.00 0.00 C ATOM 164 CG1 VAL A 11 -7.566 13.577 -2.839 1.00 0.00 C ATOM 165 CG2 VAL A 11 -5.264 14.550 -2.639 1.00 0.00 C ATOM 0 H VAL A 11 -5.847 10.824 -2.862 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.922 12.801 -0.938 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.792 12.716 -3.579 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.722 14.215 -3.709 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.115 12.644 -2.969 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.925 14.087 -1.945 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.501 15.169 -3.504 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.500 15.097 -1.726 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.203 14.302 -2.650 1.00 0.00 H new ATOM 175 N ALA A 12 -7.739 11.236 -0.711 1.00 0.00 N ATOM 176 CA ALA A 12 -8.937 10.993 0.080 1.00 0.00 C ATOM 177 C ALA A 12 -8.661 10.250 1.392 1.00 0.00 C ATOM 178 O ALA A 12 -9.554 10.167 2.236 1.00 0.00 O ATOM 179 CB ALA A 12 -9.964 10.231 -0.748 1.00 0.00 C ATOM 0 H ALA A 12 -7.559 10.524 -1.419 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.330 11.971 0.356 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.856 10.054 -0.148 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -10.229 10.817 -1.628 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.542 9.276 -1.062 1.00 0.00 H new ATOM 185 N CYS A 13 -7.446 9.718 1.598 1.00 0.00 N ATOM 186 CA CYS A 13 -7.168 9.019 2.860 1.00 0.00 C ATOM 187 C CYS A 13 -7.136 10.014 3.999 1.00 0.00 C ATOM 188 O CYS A 13 -7.381 9.658 5.146 1.00 0.00 O ATOM 189 CB CYS A 13 -5.866 8.206 2.857 1.00 0.00 C ATOM 190 SG CYS A 13 -4.367 9.125 2.383 1.00 0.00 S ATOM 0 H CYS A 13 -6.670 9.755 0.937 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.977 8.300 2.989 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.716 7.790 3.853 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.986 7.364 2.175 1.00 0.00 H new ATOM 195 N ALA A 14 -6.863 11.268 3.677 1.00 0.00 N ATOM 196 CA ALA A 14 -6.839 12.302 4.686 1.00 0.00 C ATOM 197 C ALA A 14 -8.265 12.684 5.058 1.00 0.00 C ATOM 198 O ALA A 14 -8.548 13.068 6.182 1.00 0.00 O ATOM 199 CB ALA A 14 -6.057 13.515 4.201 1.00 0.00 C ATOM 0 H ALA A 14 -6.657 11.588 2.731 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.334 11.921 5.573 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.053 14.280 4.978 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.032 13.221 3.976 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.526 13.914 3.301 1.00 0.00 H new ATOM 205 N ALA A 15 -9.178 12.554 4.117 1.00 0.00 N ATOM 206 CA ALA A 15 -10.567 12.867 4.388 1.00 0.00 C ATOM 207 C ALA A 15 -11.219 11.719 5.140 1.00 0.00 C ATOM 208 O ALA A 15 -12.213 11.899 5.842 1.00 0.00 O ATOM 209 CB ALA A 15 -11.315 13.152 3.098 1.00 0.00 C ATOM 0 H ALA A 15 -8.987 12.237 3.167 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.609 13.763 5.007 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.356 13.385 3.325 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.856 14.000 2.591 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -11.272 12.276 2.451 1.00 0.00 H new ATOM 215 N ALA A 16 -10.647 10.539 4.970 1.00 0.00 N ATOM 216 CA ALA A 16 -11.151 9.341 5.605 1.00 0.00 C ATOM 217 C ALA A 16 -10.498 9.078 6.961 1.00 0.00 C ATOM 218 O ALA A 16 -11.197 8.872 7.953 1.00 0.00 O ATOM 219 CB ALA A 16 -10.960 8.144 4.685 1.00 0.00 C ATOM 0 H ALA A 16 -9.822 10.388 4.389 1.00 0.00 H new ATOM 0 HA ALA A 16 -12.214 9.495 5.789 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.342 7.247 5.171 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.501 8.311 3.754 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -9.899 8.016 4.470 1.00 0.00 H new ATOM 225 N ILE A 17 -9.165 9.032 7.012 1.00 0.00 N ATOM 226 CA ILE A 17 -8.504 8.730 8.263 1.00 0.00 C ATOM 227 C ILE A 17 -8.142 9.952 9.101 1.00 0.00 C ATOM 228 O ILE A 17 -8.240 9.887 10.317 1.00 0.00 O ATOM 229 CB ILE A 17 -7.298 7.771 8.088 1.00 0.00 C ATOM 230 CG1 ILE A 17 -7.157 6.935 9.332 1.00 0.00 C ATOM 231 CG2 ILE A 17 -5.982 8.463 7.865 1.00 0.00 C ATOM 232 CD1 ILE A 17 -8.407 6.895 10.153 1.00 0.00 C ATOM 0 H ILE A 17 -8.544 9.197 6.219 1.00 0.00 H new ATOM 0 HA ILE A 17 -9.260 8.200 8.843 1.00 0.00 H new ATOM 0 HB ILE A 17 -7.513 7.181 7.197 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.881 5.919 9.051 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.343 7.331 9.939 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.194 7.718 7.753 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.039 9.070 6.962 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -5.758 9.103 8.719 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.243 6.277 11.036 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.672 7.906 10.462 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.218 6.472 9.560 1.00 0.00 H new ATOM 244 N ALA A 18 -7.772 11.072 8.495 1.00 0.00 N ATOM 245 CA ALA A 18 -7.467 12.258 9.299 1.00 0.00 C ATOM 246 C ALA A 18 -8.714 12.661 10.078 1.00 0.00 C ATOM 247 O ALA A 18 -8.639 13.317 11.112 1.00 0.00 O ATOM 248 CB ALA A 18 -6.968 13.402 8.444 1.00 0.00 C ATOM 0 H ALA A 18 -7.677 11.189 7.486 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.664 12.015 9.995 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.753 14.263 9.077 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.060 13.098 7.924 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.732 13.671 7.714 1.00 0.00 H new ATOM 254 N GLY A 19 -9.860 12.213 9.575 1.00 0.00 N ATOM 255 CA GLY A 19 -11.128 12.470 10.227 1.00 0.00 C ATOM 256 C GLY A 19 -11.443 11.422 11.288 1.00 0.00 C ATOM 257 O GLY A 19 -12.047 11.741 12.312 1.00 0.00 O ATOM 0 H GLY A 19 -9.931 11.669 8.715 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -11.106 13.458 10.687 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.923 12.483 9.482 1.00 0.00 H new ATOM 261 N ALA A 20 -11.024 10.168 11.057 1.00 0.00 N ATOM 262 CA ALA A 20 -11.266 9.096 12.026 1.00 0.00 C ATOM 263 C ALA A 20 -10.300 9.200 13.187 1.00 0.00 C ATOM 264 O ALA A 20 -10.675 8.985 14.338 1.00 0.00 O ATOM 265 CB ALA A 20 -11.164 7.716 11.399 1.00 0.00 C ATOM 0 H ALA A 20 -10.523 9.877 10.218 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.287 9.223 12.386 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.351 6.957 12.158 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.902 7.623 10.602 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.165 7.577 10.986 1.00 0.00 H new ATOM 271 N VAL A 21 -9.059 9.557 12.884 1.00 0.00 N ATOM 272 CA VAL A 21 -8.061 9.723 13.921 1.00 0.00 C ATOM 273 C VAL A 21 -8.512 10.861 14.816 1.00 0.00 C ATOM 274 O VAL A 21 -8.400 10.804 16.032 1.00 0.00 O ATOM 275 CB VAL A 21 -6.653 10.030 13.360 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.195 8.966 12.372 1.00 0.00 C ATOM 277 CG2 VAL A 21 -6.589 11.404 12.725 1.00 0.00 C ATOM 0 H VAL A 21 -8.726 9.735 11.937 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.976 8.785 14.470 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.970 10.018 14.209 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.202 9.218 12.001 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.161 7.997 12.870 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.894 8.920 11.537 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.584 11.582 12.343 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.304 11.459 11.904 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.833 12.161 13.470 1.00 0.00 H new ATOM 287 N ALA A 22 -9.051 11.877 14.162 1.00 0.00 N ATOM 288 CA ALA A 22 -9.578 13.066 14.813 1.00 0.00 C ATOM 289 C ALA A 22 -10.713 12.708 15.760 1.00 0.00 C ATOM 290 O ALA A 22 -10.901 13.356 16.791 1.00 0.00 O ATOM 291 CB ALA A 22 -10.066 14.051 13.766 1.00 0.00 C ATOM 0 H ALA A 22 -9.136 11.899 13.146 1.00 0.00 H new ATOM 0 HA ALA A 22 -8.779 13.524 15.396 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -10.460 14.940 14.258 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.237 14.333 13.117 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.852 13.588 13.170 1.00 0.00 H new ATOM 297 N ALA A 23 -11.465 11.667 15.409 1.00 0.00 N ATOM 298 CA ALA A 23 -12.571 11.216 16.237 1.00 0.00 C ATOM 299 C ALA A 23 -12.046 10.570 17.512 1.00 0.00 C ATOM 300 O ALA A 23 -12.746 10.494 18.519 1.00 0.00 O ATOM 301 CB ALA A 23 -13.455 10.241 15.473 1.00 0.00 C ATOM 0 H ALA A 23 -11.326 11.123 14.557 1.00 0.00 H new ATOM 0 HA ALA A 23 -13.174 12.083 16.506 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -14.276 9.917 16.112 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.857 10.732 14.587 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.866 9.375 15.172 1.00 0.00 H new ATOM 307 N CYS A 24 -10.802 10.110 17.461 1.00 0.00 N ATOM 308 CA CYS A 24 -10.173 9.478 18.608 1.00 0.00 C ATOM 309 C CYS A 24 -9.277 10.474 19.344 1.00 0.00 C ATOM 310 O CYS A 24 -9.248 10.503 20.573 1.00 0.00 O ATOM 311 CB CYS A 24 -9.363 8.263 18.157 1.00 0.00 C ATOM 312 SG CYS A 24 -8.742 7.230 19.521 1.00 0.00 S ATOM 0 H CYS A 24 -10.209 10.164 16.633 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.951 9.146 19.295 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.984 7.649 17.505 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -8.517 8.606 17.562 1.00 0.00 H new ATOM 317 N GLY A 25 -8.543 11.292 18.588 1.00 0.00 N ATOM 318 CA GLY A 25 -7.663 12.271 19.191 1.00 0.00 C ATOM 319 C GLY A 25 -6.353 12.408 18.442 1.00 0.00 C ATOM 320 O GLY A 25 -5.658 13.419 18.561 1.00 0.00 O ATOM 0 H GLY A 25 -8.546 11.290 17.568 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.165 13.238 19.220 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.460 11.986 20.223 1.00 0.00 H new ATOM 324 N GLY A 26 -6.021 11.384 17.669 1.00 0.00 N ATOM 325 CA GLY A 26 -4.795 11.383 16.898 1.00 0.00 C ATOM 326 C GLY A 26 -4.589 10.057 16.203 1.00 0.00 C ATOM 327 O GLY A 26 -5.522 9.252 16.120 1.00 0.00 O ATOM 0 H GLY A 26 -6.588 10.543 17.562 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.826 12.183 16.159 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.949 11.588 17.554 1.00 0.00 H new ATOM 331 N ILE A 27 -3.381 9.813 15.707 1.00 0.00 N ATOM 332 CA ILE A 27 -3.084 8.558 15.028 1.00 0.00 C ATOM 333 C ILE A 27 -2.977 7.400 16.025 1.00 0.00 C ATOM 334 O ILE A 27 -1.898 7.025 16.491 1.00 0.00 O ATOM 335 CB ILE A 27 -1.808 8.654 14.155 1.00 0.00 C ATOM 336 CG1 ILE A 27 -2.114 9.431 12.883 1.00 0.00 C ATOM 337 CG2 ILE A 27 -1.302 7.270 13.770 1.00 0.00 C ATOM 338 CD1 ILE A 27 -2.937 8.623 11.886 1.00 0.00 C ATOM 0 H ILE A 27 -2.597 10.463 15.762 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.920 8.356 14.358 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.040 9.164 14.737 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.654 10.343 13.140 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.178 9.736 12.414 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.406 7.368 13.158 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.066 6.705 14.672 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.072 6.745 13.205 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.126 9.225 10.998 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -2.388 7.724 11.605 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.886 8.341 12.342 1.00 0.00 H new ATOM 350 N ASP A 28 -4.119 6.807 16.301 1.00 0.00 N ATOM 351 CA ASP A 28 -4.194 5.645 17.159 1.00 0.00 C ATOM 352 C ASP A 28 -4.703 4.562 16.250 1.00 0.00 C ATOM 353 O ASP A 28 -5.907 4.421 16.067 1.00 0.00 O ATOM 354 CB ASP A 28 -5.143 5.836 18.346 1.00 0.00 C ATOM 355 CG ASP A 28 -4.828 4.881 19.473 1.00 0.00 C ATOM 356 OD1 ASP A 28 -3.722 4.980 20.039 1.00 0.00 O ATOM 357 OD2 ASP A 28 -5.674 4.025 19.787 1.00 0.00 O ATOM 0 H ASP A 28 -5.020 7.117 15.937 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.227 5.424 17.610 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -5.071 6.862 18.708 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.171 5.685 18.018 1.00 0.00 H new ATOM 362 N LEU A 29 -3.780 3.881 15.593 1.00 0.00 N ATOM 363 CA LEU A 29 -4.120 2.894 14.598 1.00 0.00 C ATOM 364 C LEU A 29 -5.234 1.908 14.991 1.00 0.00 C ATOM 365 O LEU A 29 -6.116 1.658 14.169 1.00 0.00 O ATOM 366 CB LEU A 29 -2.859 2.207 14.017 1.00 0.00 C ATOM 367 CG LEU A 29 -1.795 1.669 14.999 1.00 0.00 C ATOM 368 CD1 LEU A 29 -0.750 0.857 14.250 1.00 0.00 C ATOM 369 CD2 LEU A 29 -1.089 2.797 15.735 1.00 0.00 C ATOM 0 H LEU A 29 -2.777 4.001 15.738 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.582 3.461 13.790 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.191 1.373 13.398 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.368 2.920 13.354 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.316 1.043 15.724 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.006 0.484 14.954 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.232 0.016 13.751 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.262 1.488 13.507 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.348 2.379 16.416 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.593 3.447 15.014 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.819 3.374 16.302 1.00 0.00 H new ATOM 381 N PRO A 30 -5.278 1.347 16.218 1.00 0.00 N ATOM 382 CA PRO A 30 -6.369 0.439 16.585 1.00 0.00 C ATOM 383 C PRO A 30 -7.679 1.194 16.835 1.00 0.00 C ATOM 384 O PRO A 30 -8.765 0.614 16.802 1.00 0.00 O ATOM 385 CB PRO A 30 -5.874 -0.206 17.878 1.00 0.00 C ATOM 386 CG PRO A 30 -4.957 0.805 18.482 1.00 0.00 C ATOM 387 CD PRO A 30 -4.329 1.552 17.333 1.00 0.00 C ATOM 0 HA PRO A 30 -6.591 -0.278 15.795 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -6.703 -0.438 18.547 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.354 -1.143 17.679 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -5.505 1.485 19.134 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.195 0.322 19.093 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.205 2.610 17.564 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.340 1.160 17.094 1.00 0.00 H new ATOM 395 N CYS A 31 -7.551 2.488 17.106 1.00 0.00 N ATOM 396 CA CYS A 31 -8.686 3.351 17.396 1.00 0.00 C ATOM 397 C CYS A 31 -9.361 3.877 16.134 1.00 0.00 C ATOM 398 O CYS A 31 -10.583 3.833 16.012 1.00 0.00 O ATOM 399 CB CYS A 31 -8.216 4.550 18.215 1.00 0.00 C ATOM 400 SG CYS A 31 -9.535 5.401 19.137 1.00 0.00 S ATOM 0 H CYS A 31 -6.652 2.969 17.130 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.409 2.749 17.946 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.455 4.216 18.920 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.738 5.266 17.546 1.00 0.00 H new ATOM 405 N VAL A 32 -8.564 4.430 15.222 1.00 0.00 N ATOM 406 CA VAL A 32 -9.104 5.029 13.998 1.00 0.00 C ATOM 407 C VAL A 32 -9.740 4.001 13.081 1.00 0.00 C ATOM 408 O VAL A 32 -10.715 4.305 12.404 1.00 0.00 O ATOM 409 CB VAL A 32 -8.023 5.829 13.223 1.00 0.00 C ATOM 410 CG1 VAL A 32 -7.075 6.478 14.198 1.00 0.00 C ATOM 411 CG2 VAL A 32 -7.282 4.983 12.202 1.00 0.00 C ATOM 0 H VAL A 32 -7.548 4.477 15.304 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.884 5.718 14.322 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.531 6.604 12.650 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.317 7.039 13.650 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.629 7.155 14.848 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.592 5.710 14.802 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -6.539 5.596 11.692 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.784 4.156 12.708 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.990 4.589 11.473 1.00 0.00 H new ATOM 421 N LEU A 33 -9.194 2.793 13.036 1.00 0.00 N ATOM 422 CA LEU A 33 -9.738 1.779 12.152 1.00 0.00 C ATOM 423 C LEU A 33 -10.961 1.069 12.711 1.00 0.00 C ATOM 424 O LEU A 33 -11.257 -0.070 12.350 1.00 0.00 O ATOM 425 CB LEU A 33 -8.662 0.803 11.715 1.00 0.00 C ATOM 426 CG LEU A 33 -8.082 1.150 10.346 1.00 0.00 C ATOM 427 CD1 LEU A 33 -6.860 0.327 10.024 1.00 0.00 C ATOM 428 CD2 LEU A 33 -9.134 0.933 9.280 1.00 0.00 C ATOM 0 H LEU A 33 -8.391 2.498 13.591 1.00 0.00 H new ATOM 0 HA LEU A 33 -10.097 2.307 11.269 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.861 0.795 12.454 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -9.079 -0.204 11.685 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.780 2.197 10.370 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.481 0.607 9.041 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.091 0.509 10.775 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.124 -0.731 10.023 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.719 1.181 8.303 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -9.448 -0.111 9.286 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -9.994 1.572 9.482 1.00 0.00 H new ATOM 440 N ALA A 34 -11.713 1.797 13.516 1.00 0.00 N ATOM 441 CA ALA A 34 -12.966 1.316 14.051 1.00 0.00 C ATOM 442 C ALA A 34 -14.048 1.984 13.222 1.00 0.00 C ATOM 443 O ALA A 34 -15.072 1.392 12.886 1.00 0.00 O ATOM 444 CB ALA A 34 -13.105 1.663 15.528 1.00 0.00 C ATOM 0 H ALA A 34 -11.468 2.741 13.816 1.00 0.00 H new ATOM 0 HA ALA A 34 -13.035 0.230 13.993 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -14.058 1.288 15.902 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -12.290 1.205 16.088 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -13.067 2.745 15.653 1.00 0.00 H new ATOM 450 N ALA A 35 -13.750 3.227 12.847 1.00 0.00 N ATOM 451 CA ALA A 35 -14.620 4.022 12.000 1.00 0.00 C ATOM 452 C ALA A 35 -14.022 4.099 10.605 1.00 0.00 C ATOM 453 O ALA A 35 -14.740 4.078 9.605 1.00 0.00 O ATOM 454 CB ALA A 35 -14.798 5.416 12.567 1.00 0.00 C ATOM 0 H ALA A 35 -12.894 3.707 13.126 1.00 0.00 H new ATOM 0 HA ALA A 35 -15.601 3.548 11.955 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -15.454 5.993 11.915 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -15.240 5.351 13.561 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -13.828 5.908 12.633 1.00 0.00 H new ATOM 460 N LEU A 36 -12.685 4.165 10.546 1.00 0.00 N ATOM 461 CA LEU A 36 -11.971 4.215 9.280 1.00 0.00 C ATOM 462 C LEU A 36 -12.104 2.911 8.546 1.00 0.00 C ATOM 463 O LEU A 36 -11.850 2.834 7.351 1.00 0.00 O ATOM 464 CB LEU A 36 -10.467 4.434 9.464 1.00 0.00 C ATOM 465 CG LEU A 36 -9.680 4.242 8.167 1.00 0.00 C ATOM 466 CD1 LEU A 36 -9.944 5.387 7.259 1.00 0.00 C ATOM 467 CD2 LEU A 36 -8.203 4.106 8.373 1.00 0.00 C ATOM 0 H LEU A 36 -12.082 4.185 11.368 1.00 0.00 H new ATOM 0 HA LEU A 36 -12.412 5.046 8.730 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.294 5.441 9.843 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -10.093 3.741 10.217 1.00 0.00 H new ATOM 0 HG LEU A 36 -10.022 3.303 7.731 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.385 5.254 6.333 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -11.010 5.436 7.035 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -9.632 6.313 7.741 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -7.712 3.973 7.409 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.819 5.005 8.855 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -8.002 3.241 9.005 1.00 0.00 H new ATOM 479 N LYS A 37 -12.437 1.864 9.264 1.00 0.00 N ATOM 480 CA LYS A 37 -12.511 0.570 8.633 1.00 0.00 C ATOM 481 C LYS A 37 -13.567 0.573 7.521 1.00 0.00 C ATOM 482 O LYS A 37 -13.544 -0.278 6.625 1.00 0.00 O ATOM 483 CB LYS A 37 -12.793 -0.524 9.674 1.00 0.00 C ATOM 484 CG LYS A 37 -12.343 -1.923 9.268 1.00 0.00 C ATOM 485 CD LYS A 37 -10.834 -1.998 9.099 1.00 0.00 C ATOM 486 CE LYS A 37 -10.342 -3.435 9.041 1.00 0.00 C ATOM 487 NZ LYS A 37 -10.603 -4.163 10.314 1.00 0.00 N ATOM 0 H LYS A 37 -12.656 1.880 10.260 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.547 0.350 8.175 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.298 -0.255 10.607 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.864 -0.546 9.876 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.661 -2.642 10.023 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.829 -2.205 8.334 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.544 -1.478 8.186 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.350 -1.481 9.928 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.834 -3.954 8.218 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.273 -3.444 8.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.956 -4.973 10.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.450 -3.522 11.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.586 -4.503 10.324 1.00 0.00 H new ATOM 501 N ALA A 38 -14.459 1.570 7.562 1.00 0.00 N ATOM 502 CA ALA A 38 -15.481 1.733 6.538 1.00 0.00 C ATOM 503 C ALA A 38 -14.806 2.144 5.231 1.00 0.00 C ATOM 504 O ALA A 38 -15.313 1.871 4.141 1.00 0.00 O ATOM 505 CB ALA A 38 -16.517 2.768 6.960 1.00 0.00 C ATOM 0 H ALA A 38 -14.488 2.275 8.299 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.006 0.788 6.397 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -17.269 2.870 6.177 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -16.997 2.446 7.884 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.027 3.728 7.121 1.00 0.00 H new ATOM 511 N ALA A 39 -13.622 2.758 5.368 1.00 0.00 N ATOM 512 CA ALA A 39 -12.805 3.168 4.232 1.00 0.00 C ATOM 513 C ALA A 39 -12.107 1.941 3.689 1.00 0.00 C ATOM 514 O ALA A 39 -10.904 1.771 3.882 1.00 0.00 O ATOM 515 CB ALA A 39 -11.770 4.211 4.642 1.00 0.00 C ATOM 0 H ALA A 39 -13.209 2.982 6.274 1.00 0.00 H new ATOM 0 HA ALA A 39 -13.444 3.619 3.473 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.177 4.496 3.773 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -12.277 5.090 5.040 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -11.115 3.793 5.407 1.00 0.00 H new ATOM 521 N GLU A 40 -12.899 1.077 3.067 1.00 0.00 N ATOM 522 CA GLU A 40 -12.448 -0.196 2.520 1.00 0.00 C ATOM 523 C GLU A 40 -11.086 -0.115 1.831 1.00 0.00 C ATOM 524 O GLU A 40 -10.995 0.158 0.638 1.00 0.00 O ATOM 525 CB GLU A 40 -13.507 -0.702 1.545 1.00 0.00 C ATOM 526 CG GLU A 40 -13.310 -2.133 1.088 1.00 0.00 C ATOM 527 CD GLU A 40 -14.444 -2.602 0.214 1.00 0.00 C ATOM 528 OE1 GLU A 40 -15.411 -1.835 0.040 1.00 0.00 O ATOM 529 OE2 GLU A 40 -14.377 -3.736 -0.290 1.00 0.00 O ATOM 0 H GLU A 40 -13.895 1.246 2.926 1.00 0.00 H new ATOM 0 HA GLU A 40 -12.317 -0.889 3.351 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -14.486 -0.616 2.016 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -13.516 -0.053 0.670 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -12.371 -2.214 0.540 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -13.228 -2.784 1.958 1.00 0.00 H new ATOM 536 N GLY A 41 -10.034 -0.395 2.590 1.00 0.00 N ATOM 537 CA GLY A 41 -8.697 -0.395 2.039 1.00 0.00 C ATOM 538 C GLY A 41 -8.083 0.975 1.813 1.00 0.00 C ATOM 539 O GLY A 41 -7.142 1.090 1.027 1.00 0.00 O ATOM 0 H GLY A 41 -10.086 -0.623 3.583 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.047 -0.959 2.708 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.715 -0.927 1.088 1.00 0.00 H new ATOM 543 N CYS A 42 -8.514 2.020 2.518 1.00 0.00 N ATOM 544 CA CYS A 42 -7.860 3.300 2.333 1.00 0.00 C ATOM 545 C CYS A 42 -7.121 3.601 3.593 1.00 0.00 C ATOM 546 O CYS A 42 -6.407 4.595 3.725 1.00 0.00 O ATOM 547 CB CYS A 42 -8.795 4.426 1.917 1.00 0.00 C ATOM 548 SG CYS A 42 -8.357 5.077 0.262 1.00 0.00 S ATOM 0 H CYS A 42 -9.279 2.005 3.192 1.00 0.00 H new ATOM 0 HA CYS A 42 -7.172 3.229 1.490 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.823 4.063 1.907 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.748 5.231 2.651 1.00 0.00 H new ATOM 553 N ALA A 43 -7.230 2.626 4.476 1.00 0.00 N ATOM 554 CA ALA A 43 -6.526 2.615 5.719 1.00 0.00 C ATOM 555 C ALA A 43 -5.100 2.257 5.376 1.00 0.00 C ATOM 556 O ALA A 43 -4.165 2.470 6.142 1.00 0.00 O ATOM 557 CB ALA A 43 -7.146 1.584 6.617 1.00 0.00 C ATOM 0 H ALA A 43 -7.825 1.810 4.335 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.566 3.572 6.240 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.617 1.566 7.570 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.193 1.833 6.788 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.079 0.603 6.146 1.00 0.00 H new ATOM 563 N SER A 44 -4.979 1.743 4.156 1.00 0.00 N ATOM 564 CA SER A 44 -3.718 1.371 3.566 1.00 0.00 C ATOM 565 C SER A 44 -2.836 2.621 3.464 1.00 0.00 C ATOM 566 O SER A 44 -1.613 2.539 3.499 1.00 0.00 O ATOM 567 CB SER A 44 -3.983 0.732 2.187 1.00 0.00 C ATOM 568 OG SER A 44 -2.773 0.473 1.498 1.00 0.00 O ATOM 0 H SER A 44 -5.778 1.574 3.545 1.00 0.00 H new ATOM 0 HA SER A 44 -3.194 0.638 4.179 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.537 -0.198 2.315 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.609 1.396 1.590 1.00 0.00 H new ATOM 0 HG SER A 44 -2.972 0.067 0.629 1.00 0.00 H new ATOM 574 N CYS A 45 -3.493 3.785 3.405 1.00 0.00 N ATOM 575 CA CYS A 45 -2.804 5.078 3.364 1.00 0.00 C ATOM 576 C CYS A 45 -2.443 5.484 4.783 1.00 0.00 C ATOM 577 O CYS A 45 -1.381 6.044 5.050 1.00 0.00 O ATOM 578 CB CYS A 45 -3.717 6.152 2.760 1.00 0.00 C ATOM 579 SG CYS A 45 -2.883 7.725 2.358 1.00 0.00 S ATOM 0 H CYS A 45 -4.510 3.857 3.384 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.908 4.986 2.750 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.171 5.755 1.852 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -4.528 6.355 3.459 1.00 0.00 H new ATOM 584 N PHE A 46 -3.362 5.173 5.685 1.00 0.00 N ATOM 585 CA PHE A 46 -3.220 5.460 7.102 1.00 0.00 C ATOM 586 C PHE A 46 -1.989 4.754 7.677 1.00 0.00 C ATOM 587 O PHE A 46 -1.049 5.409 8.125 1.00 0.00 O ATOM 588 CB PHE A 46 -4.521 5.031 7.801 1.00 0.00 C ATOM 589 CG PHE A 46 -4.424 4.763 9.270 1.00 0.00 C ATOM 590 CD1 PHE A 46 -4.391 5.788 10.209 1.00 0.00 C ATOM 591 CD2 PHE A 46 -4.386 3.456 9.716 1.00 0.00 C ATOM 592 CE1 PHE A 46 -4.317 5.507 11.530 1.00 0.00 C ATOM 593 CE2 PHE A 46 -4.314 3.174 11.044 1.00 0.00 C ATOM 594 CZ PHE A 46 -4.282 4.196 11.954 1.00 0.00 C ATOM 0 H PHE A 46 -4.239 4.708 5.449 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.061 6.526 7.267 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.267 5.809 7.643 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -4.892 4.130 7.312 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -4.425 6.816 9.881 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -4.414 2.648 9.000 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.285 6.309 12.252 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.282 2.148 11.380 1.00 0.00 H new ATOM 0 HZ PHE A 46 -4.229 3.974 13.010 1.00 0.00 H new ATOM 604 N CYS A 47 -1.999 3.420 7.684 1.00 0.00 N ATOM 605 CA CYS A 47 -0.866 2.654 8.239 1.00 0.00 C ATOM 606 C CYS A 47 0.448 2.764 7.434 1.00 0.00 C ATOM 607 O CYS A 47 1.415 2.072 7.750 1.00 0.00 O ATOM 608 CB CYS A 47 -1.232 1.179 8.382 1.00 0.00 C ATOM 609 SG CYS A 47 0.046 0.185 9.219 1.00 0.00 S ATOM 0 H CYS A 47 -2.762 2.849 7.320 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.676 3.109 9.211 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -2.166 1.098 8.939 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.414 0.761 7.392 1.00 0.00 H new ATOM 614 N GLU A 48 0.519 3.614 6.414 1.00 0.00 N ATOM 615 CA GLU A 48 1.764 3.737 5.644 1.00 0.00 C ATOM 616 C GLU A 48 2.935 4.174 6.525 1.00 0.00 C ATOM 617 O GLU A 48 4.024 3.607 6.446 1.00 0.00 O ATOM 618 CB GLU A 48 1.620 4.731 4.489 1.00 0.00 C ATOM 619 CG GLU A 48 1.002 4.149 3.231 1.00 0.00 C ATOM 620 CD GLU A 48 1.062 5.114 2.068 1.00 0.00 C ATOM 621 OE1 GLU A 48 0.425 6.182 2.146 1.00 0.00 O ATOM 622 OE2 GLU A 48 1.769 4.817 1.084 1.00 0.00 O ATOM 0 H GLU A 48 -0.244 4.215 6.103 1.00 0.00 H new ATOM 0 HA GLU A 48 1.969 2.745 5.241 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.011 5.571 4.823 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.605 5.129 4.244 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.522 3.229 2.965 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -0.037 3.883 3.428 1.00 0.00 H new ATOM 629 N ASP A 49 2.710 5.195 7.341 1.00 0.00 N ATOM 630 CA ASP A 49 3.755 5.729 8.212 1.00 0.00 C ATOM 631 C ASP A 49 4.020 4.836 9.425 1.00 0.00 C ATOM 632 O ASP A 49 5.146 4.756 9.911 1.00 0.00 O ATOM 633 CB ASP A 49 3.363 7.129 8.685 1.00 0.00 C ATOM 634 CG ASP A 49 4.477 7.820 9.434 1.00 0.00 C ATOM 635 OD1 ASP A 49 5.546 8.042 8.834 1.00 0.00 O ATOM 636 OD2 ASP A 49 4.281 8.156 10.615 1.00 0.00 O ATOM 0 H ASP A 49 1.812 5.673 7.420 1.00 0.00 H new ATOM 0 HA ASP A 49 4.675 5.768 7.628 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.079 7.734 7.824 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.486 7.059 9.328 1.00 0.00 H new ATOM 641 N HIS A 50 2.981 4.192 9.932 1.00 0.00 N ATOM 642 CA HIS A 50 3.118 3.341 11.114 1.00 0.00 C ATOM 643 C HIS A 50 2.748 1.888 10.833 1.00 0.00 C ATOM 644 O HIS A 50 1.796 1.349 11.405 1.00 0.00 O ATOM 645 CB HIS A 50 2.262 3.897 12.252 1.00 0.00 C ATOM 646 CG HIS A 50 0.928 4.374 11.793 1.00 0.00 C ATOM 647 ND1 HIS A 50 -0.091 3.526 11.447 1.00 0.00 N ATOM 648 CD2 HIS A 50 0.473 5.624 11.575 1.00 0.00 C ATOM 649 CE1 HIS A 50 -1.124 4.236 11.036 1.00 0.00 C ATOM 650 NE2 HIS A 50 -0.808 5.517 11.103 1.00 0.00 N ATOM 0 H HIS A 50 2.037 4.238 9.550 1.00 0.00 H new ATOM 0 HA HIS A 50 4.169 3.349 11.404 1.00 0.00 H new ATOM 0 HB2 HIS A 50 2.126 3.124 13.008 1.00 0.00 H new ATOM 0 HB3 HIS A 50 2.792 4.721 12.730 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -0.056 2.508 11.499 1.00 0.00 H new ATOM 0 HD2 HIS A 50 1.018 6.541 11.742 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -2.070 3.837 10.701 1.00 0.00 H new ATOM 659 N CYS A 51 3.519 1.256 9.969 1.00 0.00 N ATOM 660 CA CYS A 51 3.305 -0.145 9.618 1.00 0.00 C ATOM 661 C CYS A 51 3.905 -1.059 10.690 1.00 0.00 C ATOM 662 O CYS A 51 4.974 -1.643 10.503 1.00 0.00 O ATOM 663 CB CYS A 51 3.915 -0.448 8.240 1.00 0.00 C ATOM 664 SG CYS A 51 3.960 -2.222 7.807 1.00 0.00 S ATOM 0 H CYS A 51 4.308 1.691 9.490 1.00 0.00 H new ATOM 0 HA CYS A 51 2.233 -0.335 9.568 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.345 0.085 7.479 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.931 -0.054 8.211 1.00 0.00 H new ATOM 669 N HIS A 52 3.222 -1.155 11.831 1.00 0.00 N ATOM 670 CA HIS A 52 3.688 -1.972 12.948 1.00 0.00 C ATOM 671 C HIS A 52 2.620 -2.087 14.029 1.00 0.00 C ATOM 672 O HIS A 52 1.503 -1.585 13.873 1.00 0.00 O ATOM 673 CB HIS A 52 4.951 -1.350 13.559 1.00 0.00 C ATOM 674 CG HIS A 52 4.752 0.055 14.057 1.00 0.00 C ATOM 675 ND1 HIS A 52 5.111 1.165 13.328 1.00 0.00 N ATOM 676 CD2 HIS A 52 4.189 0.524 15.199 1.00 0.00 C ATOM 677 CE1 HIS A 52 4.778 2.256 13.998 1.00 0.00 C ATOM 678 NE2 HIS A 52 4.211 1.896 15.138 1.00 0.00 N ATOM 0 H HIS A 52 2.340 -0.674 12.005 1.00 0.00 H new ATOM 0 HA HIS A 52 3.909 -2.968 12.564 1.00 0.00 H new ATOM 0 HB2 HIS A 52 5.290 -1.975 14.386 1.00 0.00 H new ATOM 0 HB3 HIS A 52 5.745 -1.352 12.812 1.00 0.00 H new ATOM 0 HD2 HIS A 52 3.795 -0.073 16.008 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.942 3.272 13.669 1.00 0.00 H new ATOM 0 HE2 HIS A 52 3.851 2.530 15.851 1.00 0.00 H new ATOM 687 N GLY A 53 2.998 -2.716 15.139 1.00 0.00 N ATOM 688 CA GLY A 53 2.110 -2.868 16.277 1.00 0.00 C ATOM 689 C GLY A 53 0.809 -3.570 15.964 1.00 0.00 C ATOM 690 O GLY A 53 0.789 -4.755 15.634 1.00 0.00 O ATOM 0 H GLY A 53 3.921 -3.130 15.270 1.00 0.00 H new ATOM 0 HA2 GLY A 53 2.630 -3.424 17.057 1.00 0.00 H new ATOM 0 HA3 GLY A 53 1.888 -1.881 16.683 1.00 0.00 H new ATOM 694 N VAL A 54 -0.286 -2.833 16.096 1.00 0.00 N ATOM 695 CA VAL A 54 -1.606 -3.370 15.867 1.00 0.00 C ATOM 696 C VAL A 54 -1.997 -3.291 14.396 1.00 0.00 C ATOM 697 O VAL A 54 -3.074 -3.733 14.020 1.00 0.00 O ATOM 698 CB VAL A 54 -2.636 -2.616 16.734 1.00 0.00 C ATOM 699 CG1 VAL A 54 -2.915 -1.257 16.136 1.00 0.00 C ATOM 700 CG2 VAL A 54 -3.919 -3.410 16.910 1.00 0.00 C ATOM 0 H VAL A 54 -0.276 -1.849 16.365 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.595 -4.423 16.149 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.209 -2.484 17.728 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -3.643 -0.730 16.753 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.990 -0.681 16.094 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.313 -1.378 15.129 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -4.616 -2.843 17.527 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -4.367 -3.598 15.934 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -3.695 -4.360 17.396 1.00 0.00 H new ATOM 710 N CYS A 55 -1.117 -2.761 13.545 1.00 0.00 N ATOM 711 CA CYS A 55 -1.421 -2.690 12.115 1.00 0.00 C ATOM 712 C CYS A 55 -1.499 -4.104 11.559 1.00 0.00 C ATOM 713 O CYS A 55 -2.055 -4.355 10.489 1.00 0.00 O ATOM 714 CB CYS A 55 -0.374 -1.897 11.350 1.00 0.00 C ATOM 715 SG CYS A 55 -0.843 -1.581 9.621 1.00 0.00 S ATOM 0 H CYS A 55 -0.208 -2.383 13.812 1.00 0.00 H new ATOM 0 HA CYS A 55 -2.374 -2.176 11.993 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -0.207 -0.946 11.855 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.571 -2.439 11.371 1.00 0.00 H new ATOM 720 N LYS A 56 -0.971 -5.023 12.345 1.00 0.00 N ATOM 721 CA LYS A 56 -0.993 -6.431 12.023 1.00 0.00 C ATOM 722 C LYS A 56 -2.371 -6.988 12.377 1.00 0.00 C ATOM 723 O LYS A 56 -2.812 -8.003 11.834 1.00 0.00 O ATOM 724 CB LYS A 56 0.129 -7.135 12.803 1.00 0.00 C ATOM 725 CG LYS A 56 -0.121 -8.602 13.112 1.00 0.00 C ATOM 726 CD LYS A 56 1.048 -9.205 13.874 1.00 0.00 C ATOM 727 CE LYS A 56 0.573 -10.042 15.049 1.00 0.00 C ATOM 728 NZ LYS A 56 -0.161 -9.226 16.056 1.00 0.00 N ATOM 0 H LYS A 56 -0.512 -4.809 13.230 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.820 -6.599 10.960 1.00 0.00 H new ATOM 0 HB2 LYS A 56 1.054 -7.053 12.232 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.286 -6.604 13.742 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.034 -8.703 13.699 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.277 -9.151 12.184 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.642 -9.824 13.201 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.700 -8.408 14.233 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.075 -10.840 14.687 1.00 0.00 H new ATOM 0 HE3 LYS A 56 1.430 -10.519 15.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -0.070 -9.667 16.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.240 -8.267 16.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.166 -9.173 15.794 1.00 0.00 H new ATOM 742 N ASP A 57 -3.047 -6.292 13.290 1.00 0.00 N ATOM 743 CA ASP A 57 -4.374 -6.679 13.740 1.00 0.00 C ATOM 744 C ASP A 57 -5.470 -6.083 12.855 1.00 0.00 C ATOM 745 O ASP A 57 -6.362 -6.807 12.418 1.00 0.00 O ATOM 746 CB ASP A 57 -4.587 -6.237 15.185 1.00 0.00 C ATOM 747 CG ASP A 57 -5.180 -7.328 16.039 1.00 0.00 C ATOM 748 OD1 ASP A 57 -6.320 -7.745 15.762 1.00 0.00 O ATOM 749 OD2 ASP A 57 -4.498 -7.775 16.983 1.00 0.00 O ATOM 0 H ASP A 57 -2.688 -5.447 13.735 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.439 -7.765 13.673 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.633 -5.924 15.611 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.244 -5.368 15.203 1.00 0.00 H new ATOM 754 N LEU A 58 -5.425 -4.764 12.591 1.00 0.00 N ATOM 755 CA LEU A 58 -6.459 -4.145 11.752 1.00 0.00 C ATOM 756 C LEU A 58 -6.329 -4.577 10.277 1.00 0.00 C ATOM 757 O LEU A 58 -7.242 -4.363 9.477 1.00 0.00 O ATOM 758 CB LEU A 58 -6.566 -2.601 11.927 1.00 0.00 C ATOM 759 CG LEU A 58 -5.302 -1.710 11.826 1.00 0.00 C ATOM 760 CD1 LEU A 58 -4.683 -1.454 13.189 1.00 0.00 C ATOM 761 CD2 LEU A 58 -4.284 -2.279 10.876 1.00 0.00 C ATOM 0 H LEU A 58 -4.707 -4.126 12.935 1.00 0.00 H new ATOM 0 HA LEU A 58 -7.413 -4.529 12.113 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -7.274 -2.241 11.181 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -7.012 -2.418 12.905 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.630 -0.752 11.422 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.800 -0.826 13.075 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -5.407 -0.949 13.829 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -4.397 -2.403 13.643 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.415 -1.622 10.837 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.977 -3.266 11.221 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -4.721 -2.362 9.881 1.00 0.00 H new ATOM 773 N HIS A 59 -5.207 -5.244 9.971 1.00 0.00 N ATOM 774 CA HIS A 59 -4.909 -5.817 8.644 1.00 0.00 C ATOM 775 C HIS A 59 -4.664 -4.794 7.539 1.00 0.00 C ATOM 776 O HIS A 59 -5.483 -4.652 6.633 1.00 0.00 O ATOM 777 CB HIS A 59 -6.031 -6.768 8.205 1.00 0.00 C ATOM 778 CG HIS A 59 -6.103 -8.041 8.997 1.00 0.00 C ATOM 779 ND1 HIS A 59 -7.103 -8.975 8.826 1.00 0.00 N ATOM 780 CD2 HIS A 59 -5.289 -8.539 9.960 1.00 0.00 C ATOM 781 CE1 HIS A 59 -6.905 -9.987 9.654 1.00 0.00 C ATOM 782 NE2 HIS A 59 -5.810 -9.747 10.352 1.00 0.00 N ATOM 0 H HIS A 59 -4.464 -5.405 10.651 1.00 0.00 H new ATOM 0 HA HIS A 59 -3.969 -6.352 8.779 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -6.985 -6.248 8.286 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -5.892 -7.015 7.153 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -4.396 -8.072 10.347 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -7.532 -10.861 9.744 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -5.416 -10.359 11.066 1.00 0.00 H new ATOM 791 N LEU A 60 -3.514 -4.123 7.572 1.00 0.00 N ATOM 792 CA LEU A 60 -3.169 -3.167 6.520 1.00 0.00 C ATOM 793 C LEU A 60 -1.797 -3.478 5.949 1.00 0.00 C ATOM 794 O LEU A 60 -1.653 -3.831 4.776 1.00 0.00 O ATOM 795 CB LEU A 60 -3.151 -1.728 7.034 1.00 0.00 C ATOM 796 CG LEU A 60 -4.378 -1.272 7.806 1.00 0.00 C ATOM 797 CD1 LEU A 60 -4.292 0.206 8.081 1.00 0.00 C ATOM 798 CD2 LEU A 60 -5.656 -1.612 7.063 1.00 0.00 C ATOM 0 H LEU A 60 -2.813 -4.221 8.306 1.00 0.00 H new ATOM 0 HA LEU A 60 -3.937 -3.261 5.752 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.278 -1.605 7.675 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.016 -1.062 6.182 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.404 -1.805 8.756 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -5.175 0.525 8.635 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.399 0.415 8.670 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.239 0.749 7.137 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -6.515 -1.272 7.642 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.655 -1.117 6.092 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.718 -2.691 6.921 1.00 0.00 H new ATOM 810 N CYS A 61 -0.790 -3.320 6.793 1.00 0.00 N ATOM 811 CA CYS A 61 0.590 -3.552 6.409 1.00 0.00 C ATOM 812 C CYS A 61 1.270 -4.467 7.419 1.00 0.00 C ATOM 813 O CYS A 61 1.313 -4.101 8.610 1.00 0.00 O ATOM 814 CB CYS A 61 1.322 -2.208 6.318 1.00 0.00 C ATOM 815 SG CYS A 61 3.107 -2.327 5.969 1.00 0.00 S ATOM 816 OXT CYS A 61 1.736 -5.551 7.019 1.00 0.00 O ATOM 0 H CYS A 61 -0.908 -3.027 7.763 1.00 0.00 H new ATOM 0 HA CYS A 61 0.620 -4.041 5.435 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.854 -1.608 5.538 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.185 -1.672 7.257 1.00 0.00 H new