USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0442) USER MOD Single : A 10 LYS NZ :NH3+ 148:sc= 0.0989 (180deg=-0.355) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 50 HIS : no HE2:sc= -6.8! C(o=-6.8!,f=-8.2!) USER MOD Single : A 52 HIS : no HD1:sc= -0.0468 X(o=-0.047,f=-0.31) USER MOD Single : A 56 LYS NZ :NH3+ -157:sc= 0.416 (180deg=0.24) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 37 N LYS A 4 -6.152 0.182 -1.338 1.00 0.00 N ATOM 38 CA LYS A 4 -7.282 0.518 -2.168 1.00 0.00 C ATOM 39 C LYS A 4 -7.135 1.966 -2.611 1.00 0.00 C ATOM 40 O LYS A 4 -7.823 2.455 -3.507 1.00 0.00 O ATOM 41 CB LYS A 4 -8.530 0.356 -1.317 1.00 0.00 C ATOM 42 CG LYS A 4 -9.825 0.219 -2.099 1.00 0.00 C ATOM 43 CD LYS A 4 -10.826 1.285 -1.689 1.00 0.00 C ATOM 44 CE LYS A 4 -12.172 1.061 -2.357 1.00 0.00 C ATOM 45 NZ LYS A 4 -13.161 2.105 -1.989 1.00 0.00 N ATOM 0 HA LYS A 4 -7.343 -0.121 -3.049 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.409 -0.524 -0.685 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.613 1.216 -0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.619 0.300 -3.166 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.252 -0.770 -1.931 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.948 1.275 -0.606 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.443 2.270 -1.958 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.042 1.052 -3.439 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.558 0.082 -2.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -14.064 1.912 -2.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.306 2.098 -0.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.806 3.038 -2.282 1.00 0.00 H new ATOM 59 N CYS A 5 -6.218 2.629 -1.931 1.00 0.00 N ATOM 60 CA CYS A 5 -5.897 4.020 -2.146 1.00 0.00 C ATOM 61 C CYS A 5 -4.979 4.220 -3.354 1.00 0.00 C ATOM 62 O CYS A 5 -3.759 4.142 -3.220 1.00 0.00 O ATOM 63 CB CYS A 5 -5.164 4.528 -0.911 1.00 0.00 C ATOM 64 SG CYS A 5 -6.033 4.324 0.685 1.00 0.00 S ATOM 0 H CYS A 5 -5.662 2.198 -1.193 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.826 4.560 -2.330 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.205 4.015 -0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.950 5.587 -1.051 1.00 0.00 H new ATOM 69 N SER A 6 -5.551 4.522 -4.515 1.00 0.00 N ATOM 70 CA SER A 6 -4.747 4.783 -5.706 1.00 0.00 C ATOM 71 C SER A 6 -4.094 6.159 -5.579 1.00 0.00 C ATOM 72 O SER A 6 -4.199 6.785 -4.530 1.00 0.00 O ATOM 73 CB SER A 6 -5.606 4.708 -6.971 1.00 0.00 C ATOM 74 OG SER A 6 -6.679 5.638 -6.927 1.00 0.00 O ATOM 0 H SER A 6 -6.559 4.592 -4.657 1.00 0.00 H new ATOM 0 HA SER A 6 -3.972 4.021 -5.788 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.986 4.907 -7.845 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.002 3.699 -7.084 1.00 0.00 H new ATOM 0 HG SER A 6 -7.208 5.567 -7.749 1.00 0.00 H new ATOM 80 N VAL A 7 -3.434 6.628 -6.632 1.00 0.00 N ATOM 81 CA VAL A 7 -2.777 7.938 -6.613 1.00 0.00 C ATOM 82 C VAL A 7 -3.723 9.035 -6.118 1.00 0.00 C ATOM 83 O VAL A 7 -3.454 9.717 -5.124 1.00 0.00 O ATOM 84 CB VAL A 7 -2.240 8.298 -8.020 1.00 0.00 C ATOM 85 CG1 VAL A 7 -3.294 8.090 -9.093 1.00 0.00 C ATOM 86 CG2 VAL A 7 -1.704 9.723 -8.067 1.00 0.00 C ATOM 0 H VAL A 7 -3.337 6.123 -7.513 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.940 7.874 -5.917 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.413 7.619 -8.225 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.879 8.353 -10.066 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.604 7.045 -9.101 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.157 8.722 -8.883 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.336 9.940 -9.070 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.503 10.421 -7.815 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.890 9.829 -7.350 1.00 0.00 H new ATOM 96 N LEU A 8 -4.825 9.190 -6.829 1.00 0.00 N ATOM 97 CA LEU A 8 -5.834 10.191 -6.507 1.00 0.00 C ATOM 98 C LEU A 8 -6.566 9.855 -5.207 1.00 0.00 C ATOM 99 O LEU A 8 -7.042 10.749 -4.507 1.00 0.00 O ATOM 100 CB LEU A 8 -6.819 10.323 -7.677 1.00 0.00 C ATOM 101 CG LEU A 8 -7.542 9.037 -8.096 1.00 0.00 C ATOM 102 CD1 LEU A 8 -8.896 8.923 -7.417 1.00 0.00 C ATOM 103 CD2 LEU A 8 -7.701 8.982 -9.608 1.00 0.00 C ATOM 0 H LEU A 8 -5.049 8.626 -7.649 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.335 11.148 -6.352 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.569 11.068 -7.412 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -6.277 10.709 -8.540 1.00 0.00 H new ATOM 0 HG LEU A 8 -6.932 8.191 -7.778 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.385 8.002 -7.733 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.761 8.909 -6.336 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -9.515 9.776 -7.694 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -8.216 8.063 -9.886 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.283 9.840 -9.944 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -6.718 9.004 -10.078 1.00 0.00 H new ATOM 115 N LYS A 9 -6.647 8.568 -4.875 1.00 0.00 N ATOM 116 CA LYS A 9 -7.315 8.144 -3.655 1.00 0.00 C ATOM 117 C LYS A 9 -6.418 8.362 -2.435 1.00 0.00 C ATOM 118 O LYS A 9 -6.903 8.450 -1.308 1.00 0.00 O ATOM 119 CB LYS A 9 -7.740 6.679 -3.760 1.00 0.00 C ATOM 120 CG LYS A 9 -8.904 6.437 -4.721 1.00 0.00 C ATOM 121 CD LYS A 9 -9.203 4.949 -4.885 1.00 0.00 C ATOM 122 CE LYS A 9 -10.365 4.685 -5.841 1.00 0.00 C ATOM 123 NZ LYS A 9 -11.656 5.180 -5.298 1.00 0.00 N ATOM 0 H LYS A 9 -6.259 7.807 -5.433 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.209 8.754 -3.527 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.885 6.086 -4.084 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.020 6.320 -2.769 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.793 6.948 -4.351 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.669 6.870 -5.693 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.312 4.442 -5.254 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.434 4.519 -3.910 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.165 5.168 -6.797 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.439 3.615 -6.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.429 4.906 -5.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.820 4.764 -4.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.624 6.216 -5.217 1.00 0.00 H new ATOM 137 N LYS A 10 -5.107 8.472 -2.668 1.00 0.00 N ATOM 138 CA LYS A 10 -4.157 8.707 -1.583 1.00 0.00 C ATOM 139 C LYS A 10 -4.224 10.155 -1.120 1.00 0.00 C ATOM 140 O LYS A 10 -3.554 10.550 -0.168 1.00 0.00 O ATOM 141 CB LYS A 10 -2.719 8.357 -1.986 1.00 0.00 C ATOM 142 CG LYS A 10 -2.252 7.002 -1.463 1.00 0.00 C ATOM 143 CD LYS A 10 -0.767 7.013 -1.127 1.00 0.00 C ATOM 144 CE LYS A 10 -0.321 5.701 -0.495 1.00 0.00 C ATOM 145 NZ LYS A 10 1.071 5.785 0.023 1.00 0.00 N ATOM 0 H LYS A 10 -4.684 8.402 -3.593 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.442 8.049 -0.762 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.643 8.363 -3.073 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.048 9.132 -1.615 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.825 6.737 -0.574 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.451 6.234 -2.211 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.190 7.194 -2.034 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.555 7.836 -0.445 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.997 5.441 0.319 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.387 4.901 -1.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.167 5.175 0.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.735 5.470 -0.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.285 6.768 0.285 1.00 0.00 H new ATOM 159 N VAL A 11 -5.053 10.936 -1.784 1.00 0.00 N ATOM 160 CA VAL A 11 -5.238 12.324 -1.433 1.00 0.00 C ATOM 161 C VAL A 11 -6.454 12.443 -0.518 1.00 0.00 C ATOM 162 O VAL A 11 -6.563 13.359 0.299 1.00 0.00 O ATOM 163 CB VAL A 11 -5.419 13.171 -2.715 1.00 0.00 C ATOM 164 CG1 VAL A 11 -6.857 13.618 -2.936 1.00 0.00 C ATOM 165 CG2 VAL A 11 -4.502 14.369 -2.692 1.00 0.00 C ATOM 0 H VAL A 11 -5.613 10.625 -2.578 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.361 12.699 -0.906 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.155 12.524 -3.552 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.918 14.208 -3.851 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.501 12.743 -3.025 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.184 14.224 -2.091 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.643 14.953 -3.602 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.733 14.987 -1.824 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.467 14.034 -2.633 1.00 0.00 H new ATOM 175 N ALA A 12 -7.372 11.495 -0.688 1.00 0.00 N ATOM 176 CA ALA A 12 -8.615 11.459 0.084 1.00 0.00 C ATOM 177 C ALA A 12 -8.487 10.670 1.383 1.00 0.00 C ATOM 178 O ALA A 12 -9.304 10.843 2.280 1.00 0.00 O ATOM 179 CB ALA A 12 -9.750 10.881 -0.750 1.00 0.00 C ATOM 0 H ALA A 12 -7.278 10.734 -1.360 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.837 12.493 0.349 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.665 10.863 -0.157 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.903 11.499 -1.635 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.496 9.866 -1.056 1.00 0.00 H new ATOM 185 N CYS A 13 -7.476 9.812 1.496 1.00 0.00 N ATOM 186 CA CYS A 13 -7.295 9.026 2.720 1.00 0.00 C ATOM 187 C CYS A 13 -6.936 9.921 3.877 1.00 0.00 C ATOM 188 O CYS A 13 -7.297 9.644 5.013 1.00 0.00 O ATOM 189 CB CYS A 13 -6.199 7.975 2.584 1.00 0.00 C ATOM 190 SG CYS A 13 -4.797 8.519 1.559 1.00 0.00 S ATOM 0 H CYS A 13 -6.779 9.643 0.771 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.246 8.523 2.898 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.833 7.712 3.577 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.626 7.070 2.152 1.00 0.00 H new ATOM 195 N ALA A 14 -6.218 10.994 3.582 1.00 0.00 N ATOM 196 CA ALA A 14 -5.806 11.924 4.612 1.00 0.00 C ATOM 197 C ALA A 14 -7.012 12.588 5.233 1.00 0.00 C ATOM 198 O ALA A 14 -6.976 12.988 6.383 1.00 0.00 O ATOM 199 CB ALA A 14 -4.859 12.968 4.049 1.00 0.00 C ATOM 0 H ALA A 14 -5.911 11.238 2.640 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.277 11.366 5.385 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.563 13.656 4.841 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.974 12.476 3.646 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.359 13.523 3.255 1.00 0.00 H new ATOM 205 N ALA A 15 -8.087 12.683 4.469 1.00 0.00 N ATOM 206 CA ALA A 15 -9.317 13.273 4.955 1.00 0.00 C ATOM 207 C ALA A 15 -10.221 12.180 5.510 1.00 0.00 C ATOM 208 O ALA A 15 -10.952 12.383 6.482 1.00 0.00 O ATOM 209 CB ALA A 15 -10.008 14.042 3.843 1.00 0.00 C ATOM 0 H ALA A 15 -8.130 12.356 3.504 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.090 13.977 5.756 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.931 14.480 4.223 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.350 14.834 3.486 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.239 13.364 3.021 1.00 0.00 H new ATOM 215 N ALA A 16 -10.147 11.009 4.882 1.00 0.00 N ATOM 216 CA ALA A 16 -10.932 9.848 5.287 1.00 0.00 C ATOM 217 C ALA A 16 -10.525 9.368 6.672 1.00 0.00 C ATOM 218 O ALA A 16 -11.365 9.267 7.565 1.00 0.00 O ATOM 219 CB ALA A 16 -10.775 8.720 4.280 1.00 0.00 C ATOM 0 H ALA A 16 -9.541 10.839 4.079 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.979 10.149 5.321 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.368 7.863 4.599 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.119 9.055 3.302 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -9.726 8.432 4.217 1.00 0.00 H new ATOM 225 N ILE A 17 -9.242 9.057 6.854 1.00 0.00 N ATOM 226 CA ILE A 17 -8.784 8.579 8.134 1.00 0.00 C ATOM 227 C ILE A 17 -8.728 9.704 9.164 1.00 0.00 C ATOM 228 O ILE A 17 -8.977 9.473 10.344 1.00 0.00 O ATOM 229 CB ILE A 17 -7.448 7.779 8.037 1.00 0.00 C ATOM 230 CG1 ILE A 17 -7.170 7.102 9.344 1.00 0.00 C ATOM 231 CG2 ILE A 17 -6.219 8.597 7.702 1.00 0.00 C ATOM 232 CD1 ILE A 17 -6.504 8.016 10.342 1.00 0.00 C ATOM 0 H ILE A 17 -8.520 9.130 6.137 1.00 0.00 H new ATOM 0 HA ILE A 17 -9.525 7.863 8.489 1.00 0.00 H new ATOM 0 HB ILE A 17 -7.611 7.085 7.213 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.106 6.733 9.764 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.534 6.234 9.171 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.348 7.944 7.660 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.357 9.081 6.735 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.067 9.356 8.470 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.326 7.473 11.270 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.554 8.365 9.938 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.150 8.871 10.540 1.00 0.00 H new ATOM 244 N ALA A 18 -8.436 10.919 8.724 1.00 0.00 N ATOM 245 CA ALA A 18 -8.394 12.071 9.640 1.00 0.00 C ATOM 246 C ALA A 18 -9.673 12.160 10.462 1.00 0.00 C ATOM 247 O ALA A 18 -9.640 12.534 11.629 1.00 0.00 O ATOM 248 CB ALA A 18 -8.196 13.376 8.898 1.00 0.00 C ATOM 0 H ALA A 18 -8.225 11.141 7.751 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.542 11.912 10.301 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.171 14.200 9.611 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.255 13.343 8.348 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.019 13.526 8.199 1.00 0.00 H new ATOM 254 N GLY A 19 -10.795 11.795 9.851 1.00 0.00 N ATOM 255 CA GLY A 19 -12.061 11.819 10.553 1.00 0.00 C ATOM 256 C GLY A 19 -12.113 10.763 11.640 1.00 0.00 C ATOM 257 O GLY A 19 -12.828 10.914 12.629 1.00 0.00 O ATOM 0 H GLY A 19 -10.848 11.483 8.881 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.216 12.804 10.993 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.874 11.655 9.846 1.00 0.00 H new ATOM 261 N ALA A 20 -11.341 9.694 11.456 1.00 0.00 N ATOM 262 CA ALA A 20 -11.289 8.614 12.421 1.00 0.00 C ATOM 263 C ALA A 20 -10.344 8.938 13.562 1.00 0.00 C ATOM 264 O ALA A 20 -10.661 8.676 14.718 1.00 0.00 O ATOM 265 CB ALA A 20 -10.884 7.322 11.742 1.00 0.00 C ATOM 0 H ALA A 20 -10.743 9.559 10.641 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.286 8.490 12.843 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.849 6.519 12.479 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.611 7.074 10.969 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.900 7.442 11.289 1.00 0.00 H new ATOM 271 N VAL A 21 -9.195 9.527 13.253 1.00 0.00 N ATOM 272 CA VAL A 21 -8.264 9.895 14.308 1.00 0.00 C ATOM 273 C VAL A 21 -8.883 10.985 15.141 1.00 0.00 C ATOM 274 O VAL A 21 -8.715 11.024 16.344 1.00 0.00 O ATOM 275 CB VAL A 21 -6.897 10.379 13.813 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.160 9.276 13.095 1.00 0.00 C ATOM 277 CG2 VAL A 21 -7.001 11.617 12.951 1.00 0.00 C ATOM 0 H VAL A 21 -8.892 9.755 12.306 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.080 8.986 14.880 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.321 10.658 14.695 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.193 9.646 12.754 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.008 8.437 13.775 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.745 8.946 12.237 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.005 11.919 12.626 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.618 11.402 12.078 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.455 12.424 13.526 1.00 0.00 H new ATOM 287 N ALA A 22 -9.620 11.849 14.466 1.00 0.00 N ATOM 288 CA ALA A 22 -10.324 12.952 15.101 1.00 0.00 C ATOM 289 C ALA A 22 -11.312 12.414 16.125 1.00 0.00 C ATOM 290 O ALA A 22 -11.619 13.076 17.115 1.00 0.00 O ATOM 291 CB ALA A 22 -11.050 13.784 14.056 1.00 0.00 C ATOM 0 H ALA A 22 -9.749 11.806 13.455 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.599 13.588 15.609 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.573 14.606 14.545 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.328 14.185 13.344 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.770 13.158 13.529 1.00 0.00 H new ATOM 297 N ALA A 23 -11.786 11.192 15.887 1.00 0.00 N ATOM 298 CA ALA A 23 -12.714 10.547 16.796 1.00 0.00 C ATOM 299 C ALA A 23 -11.995 10.151 18.085 1.00 0.00 C ATOM 300 O ALA A 23 -12.613 10.003 19.138 1.00 0.00 O ATOM 301 CB ALA A 23 -13.335 9.322 16.129 1.00 0.00 C ATOM 0 H ALA A 23 -11.539 10.634 15.070 1.00 0.00 H new ATOM 0 HA ALA A 23 -13.512 11.246 17.046 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -14.030 8.845 16.820 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.870 9.629 15.230 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.549 8.616 15.860 1.00 0.00 H new ATOM 307 N CYS A 24 -10.684 9.955 17.975 1.00 0.00 N ATOM 308 CA CYS A 24 -9.857 9.551 19.092 1.00 0.00 C ATOM 309 C CYS A 24 -9.071 10.726 19.688 1.00 0.00 C ATOM 310 O CYS A 24 -8.993 10.886 20.906 1.00 0.00 O ATOM 311 CB CYS A 24 -8.900 8.489 18.578 1.00 0.00 C ATOM 312 SG CYS A 24 -9.721 7.235 17.545 1.00 0.00 S ATOM 0 H CYS A 24 -10.170 10.074 17.102 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.490 9.167 19.892 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.110 8.968 18.000 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -8.421 7.998 19.425 1.00 0.00 H new ATOM 317 N GLY A 25 -8.467 11.532 18.824 1.00 0.00 N ATOM 318 CA GLY A 25 -7.676 12.655 19.269 1.00 0.00 C ATOM 319 C GLY A 25 -6.287 12.618 18.667 1.00 0.00 C ATOM 320 O GLY A 25 -5.368 13.285 19.143 1.00 0.00 O ATOM 0 H GLY A 25 -8.514 11.422 17.811 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.171 13.585 18.991 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.604 12.645 20.357 1.00 0.00 H new ATOM 324 N GLY A 26 -6.138 11.820 17.619 1.00 0.00 N ATOM 325 CA GLY A 26 -4.861 11.677 16.954 1.00 0.00 C ATOM 326 C GLY A 26 -4.683 10.276 16.419 1.00 0.00 C ATOM 327 O GLY A 26 -5.586 9.447 16.556 1.00 0.00 O ATOM 0 H GLY A 26 -6.890 11.263 17.214 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.791 12.394 16.136 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.056 11.909 17.651 1.00 0.00 H new ATOM 331 N ILE A 27 -3.539 10.012 15.797 1.00 0.00 N ATOM 332 CA ILE A 27 -3.259 8.695 15.229 1.00 0.00 C ATOM 333 C ILE A 27 -3.222 7.593 16.298 1.00 0.00 C ATOM 334 O ILE A 27 -2.182 7.295 16.898 1.00 0.00 O ATOM 335 CB ILE A 27 -1.938 8.679 14.417 1.00 0.00 C ATOM 336 CG1 ILE A 27 -2.119 9.448 13.114 1.00 0.00 C ATOM 337 CG2 ILE A 27 -1.520 7.248 14.100 1.00 0.00 C ATOM 338 CD1 ILE A 27 -2.962 8.693 12.108 1.00 0.00 C ATOM 0 H ILE A 27 -2.789 10.692 15.672 1.00 0.00 H new ATOM 0 HA ILE A 27 -4.086 8.485 14.551 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.162 9.152 15.018 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.586 10.410 13.325 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.141 9.657 12.680 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.591 7.258 13.530 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.369 6.699 15.029 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.300 6.762 13.514 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.060 9.285 11.198 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -2.483 7.742 11.873 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.951 8.507 12.528 1.00 0.00 H new ATOM 350 N ASP A 28 -4.362 6.951 16.468 1.00 0.00 N ATOM 351 CA ASP A 28 -4.502 5.821 17.365 1.00 0.00 C ATOM 352 C ASP A 28 -4.934 4.701 16.452 1.00 0.00 C ATOM 353 O ASP A 28 -6.121 4.513 16.230 1.00 0.00 O ATOM 354 CB ASP A 28 -5.559 6.057 18.449 1.00 0.00 C ATOM 355 CG ASP A 28 -5.448 5.067 19.585 1.00 0.00 C ATOM 356 OD1 ASP A 28 -4.574 4.186 19.522 1.00 0.00 O ATOM 357 OD2 ASP A 28 -6.238 5.169 20.540 1.00 0.00 O ATOM 0 H ASP A 28 -5.224 7.202 15.983 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.578 5.620 17.908 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -5.455 7.069 18.841 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.552 5.988 18.006 1.00 0.00 H new ATOM 362 N LEU A 29 -3.966 4.046 15.834 1.00 0.00 N ATOM 363 CA LEU A 29 -4.236 3.034 14.840 1.00 0.00 C ATOM 364 C LEU A 29 -5.331 2.012 15.211 1.00 0.00 C ATOM 365 O LEU A 29 -6.187 1.741 14.369 1.00 0.00 O ATOM 366 CB LEU A 29 -2.925 2.393 14.318 1.00 0.00 C ATOM 367 CG LEU A 29 -1.942 1.793 15.343 1.00 0.00 C ATOM 368 CD1 LEU A 29 -0.809 1.075 14.624 1.00 0.00 C ATOM 369 CD2 LEU A 29 -1.350 2.864 16.246 1.00 0.00 C ATOM 0 H LEU A 29 -2.974 4.204 16.010 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.693 3.564 14.004 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.198 1.603 13.618 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.388 3.152 13.749 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.503 1.090 15.958 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.121 0.655 15.358 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.218 0.273 14.010 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.275 1.782 13.989 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.662 2.403 16.955 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.812 3.594 15.641 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.151 3.364 16.791 1.00 0.00 H new ATOM 381 N PRO A 30 -5.388 1.446 16.442 1.00 0.00 N ATOM 382 CA PRO A 30 -6.462 0.503 16.792 1.00 0.00 C ATOM 383 C PRO A 30 -7.782 1.222 17.065 1.00 0.00 C ATOM 384 O PRO A 30 -8.815 0.596 17.298 1.00 0.00 O ATOM 385 CB PRO A 30 -5.951 -0.161 18.068 1.00 0.00 C ATOM 386 CG PRO A 30 -5.069 0.859 18.702 1.00 0.00 C ATOM 387 CD PRO A 30 -4.471 1.675 17.582 1.00 0.00 C ATOM 0 HA PRO A 30 -6.670 -0.200 15.985 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -6.774 -0.437 18.727 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.401 -1.075 17.845 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -5.638 1.494 19.381 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.287 0.381 19.292 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.416 2.732 17.844 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.457 1.351 17.350 1.00 0.00 H new ATOM 395 N CYS A 31 -7.722 2.543 17.052 1.00 0.00 N ATOM 396 CA CYS A 31 -8.874 3.383 17.314 1.00 0.00 C ATOM 397 C CYS A 31 -9.508 3.891 16.027 1.00 0.00 C ATOM 398 O CYS A 31 -10.708 3.733 15.805 1.00 0.00 O ATOM 399 CB CYS A 31 -8.446 4.595 18.136 1.00 0.00 C ATOM 400 SG CYS A 31 -9.819 5.611 18.750 1.00 0.00 S ATOM 0 H CYS A 31 -6.867 3.064 16.858 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.602 2.777 17.853 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.856 4.252 18.986 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.793 5.219 17.526 1.00 0.00 H new ATOM 405 N VAL A 32 -8.698 4.544 15.198 1.00 0.00 N ATOM 406 CA VAL A 32 -9.197 5.125 13.953 1.00 0.00 C ATOM 407 C VAL A 32 -9.686 4.056 12.994 1.00 0.00 C ATOM 408 O VAL A 32 -10.579 4.309 12.203 1.00 0.00 O ATOM 409 CB VAL A 32 -8.141 6.037 13.260 1.00 0.00 C ATOM 410 CG1 VAL A 32 -7.095 6.467 14.267 1.00 0.00 C ATOM 411 CG2 VAL A 32 -7.524 5.395 12.030 1.00 0.00 C ATOM 0 H VAL A 32 -7.701 4.684 15.363 1.00 0.00 H new ATOM 0 HA VAL A 32 -10.044 5.753 14.227 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.655 6.925 12.892 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.359 7.105 13.777 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.574 7.020 15.075 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.598 5.586 14.674 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -6.796 6.077 11.590 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.027 4.468 12.314 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -8.306 5.179 11.302 1.00 0.00 H new ATOM 421 N LEU A 33 -9.113 2.858 13.054 1.00 0.00 N ATOM 422 CA LEU A 33 -9.528 1.800 12.155 1.00 0.00 C ATOM 423 C LEU A 33 -10.931 1.287 12.470 1.00 0.00 C ATOM 424 O LEU A 33 -11.428 0.398 11.792 1.00 0.00 O ATOM 425 CB LEU A 33 -8.543 0.649 12.188 1.00 0.00 C ATOM 426 CG LEU A 33 -8.372 -0.054 10.849 1.00 0.00 C ATOM 427 CD1 LEU A 33 -7.220 0.554 10.062 1.00 0.00 C ATOM 428 CD2 LEU A 33 -8.165 -1.531 11.065 1.00 0.00 C ATOM 0 H LEU A 33 -8.372 2.603 13.707 1.00 0.00 H new ATOM 0 HA LEU A 33 -9.549 2.231 11.154 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.574 1.022 12.518 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -8.873 -0.078 12.930 1.00 0.00 H new ATOM 0 HG LEU A 33 -9.280 0.084 10.262 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -7.117 0.035 9.109 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.420 1.610 9.881 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.296 0.453 10.632 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.044 -2.026 10.102 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.272 -1.689 11.669 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -9.030 -1.948 11.581 1.00 0.00 H new ATOM 440 N ALA A 34 -11.578 1.856 13.479 1.00 0.00 N ATOM 441 CA ALA A 34 -12.933 1.450 13.824 1.00 0.00 C ATOM 442 C ALA A 34 -13.919 2.276 13.015 1.00 0.00 C ATOM 443 O ALA A 34 -14.958 1.784 12.576 1.00 0.00 O ATOM 444 CB ALA A 34 -13.190 1.615 15.315 1.00 0.00 C ATOM 0 H ALA A 34 -11.190 2.593 14.068 1.00 0.00 H new ATOM 0 HA ALA A 34 -13.061 0.394 13.585 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -14.209 1.305 15.545 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -12.488 0.998 15.876 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -13.057 2.660 15.594 1.00 0.00 H new ATOM 450 N ALA A 35 -13.561 3.537 12.804 1.00 0.00 N ATOM 451 CA ALA A 35 -14.381 4.455 12.029 1.00 0.00 C ATOM 452 C ALA A 35 -13.868 4.530 10.600 1.00 0.00 C ATOM 453 O ALA A 35 -14.644 4.614 9.647 1.00 0.00 O ATOM 454 CB ALA A 35 -14.369 5.837 12.655 1.00 0.00 C ATOM 0 H ALA A 35 -12.700 3.948 13.163 1.00 0.00 H new ATOM 0 HA ALA A 35 -15.406 4.084 12.023 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -14.988 6.510 12.062 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -14.764 5.780 13.669 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -13.347 6.214 12.684 1.00 0.00 H new ATOM 460 N LEU A 36 -12.547 4.488 10.465 1.00 0.00 N ATOM 461 CA LEU A 36 -11.904 4.534 9.169 1.00 0.00 C ATOM 462 C LEU A 36 -12.129 3.245 8.411 1.00 0.00 C ATOM 463 O LEU A 36 -11.922 3.187 7.205 1.00 0.00 O ATOM 464 CB LEU A 36 -10.391 4.729 9.304 1.00 0.00 C ATOM 465 CG LEU A 36 -9.631 4.408 8.020 1.00 0.00 C ATOM 466 CD1 LEU A 36 -9.871 5.477 7.001 1.00 0.00 C ATOM 467 CD2 LEU A 36 -8.156 4.213 8.233 1.00 0.00 C ATOM 0 H LEU A 36 -11.900 4.421 11.250 1.00 0.00 H new ATOM 0 HA LEU A 36 -12.343 5.375 8.633 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.188 5.760 9.592 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -10.019 4.094 10.108 1.00 0.00 H new ATOM 0 HG LEU A 36 -10.018 3.455 7.658 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.325 5.239 6.088 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -10.937 5.537 6.781 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -9.527 6.435 7.391 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -7.677 3.988 7.280 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.725 5.123 8.649 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -7.994 3.386 8.924 1.00 0.00 H new ATOM 479 N LYS A 37 -12.515 2.192 9.106 1.00 0.00 N ATOM 480 CA LYS A 37 -12.695 0.923 8.429 1.00 0.00 C ATOM 481 C LYS A 37 -13.792 1.019 7.363 1.00 0.00 C ATOM 482 O LYS A 37 -13.877 0.169 6.474 1.00 0.00 O ATOM 483 CB LYS A 37 -12.972 -0.216 9.418 1.00 0.00 C ATOM 484 CG LYS A 37 -12.837 -1.604 8.803 1.00 0.00 C ATOM 485 CD LYS A 37 -12.763 -2.699 9.860 1.00 0.00 C ATOM 486 CE LYS A 37 -11.414 -2.715 10.568 1.00 0.00 C ATOM 487 NZ LYS A 37 -11.252 -3.902 11.456 1.00 0.00 N ATOM 0 H LYS A 37 -12.705 2.187 10.108 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.759 0.686 7.924 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.283 -0.132 10.259 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.979 -0.101 9.818 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -13.686 -1.792 8.146 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.941 -1.639 8.183 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.556 -2.550 10.593 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.939 -3.668 9.392 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.617 -2.709 9.825 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.306 -1.805 11.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.319 -3.868 11.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.996 -3.896 12.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.328 -4.772 10.891 1.00 0.00 H new ATOM 501 N ALA A 38 -14.581 2.100 7.416 1.00 0.00 N ATOM 502 CA ALA A 38 -15.607 2.345 6.409 1.00 0.00 C ATOM 503 C ALA A 38 -14.908 2.555 5.071 1.00 0.00 C ATOM 504 O ALA A 38 -15.452 2.266 4.003 1.00 0.00 O ATOM 505 CB ALA A 38 -16.456 3.555 6.776 1.00 0.00 C ATOM 0 H ALA A 38 -14.525 2.812 8.144 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.282 1.492 6.349 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -17.213 3.715 6.008 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -16.943 3.380 7.735 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -15.820 4.437 6.848 1.00 0.00 H new ATOM 511 N ALA A 39 -13.656 3.002 5.167 1.00 0.00 N ATOM 512 CA ALA A 39 -12.789 3.197 4.020 1.00 0.00 C ATOM 513 C ALA A 39 -12.151 1.861 3.702 1.00 0.00 C ATOM 514 O ALA A 39 -10.985 1.639 4.030 1.00 0.00 O ATOM 515 CB ALA A 39 -11.704 4.220 4.333 1.00 0.00 C ATOM 0 H ALA A 39 -13.216 3.240 6.056 1.00 0.00 H new ATOM 0 HA ALA A 39 -13.366 3.569 3.173 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.065 4.351 3.460 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -12.166 5.173 4.591 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -11.104 3.869 5.172 1.00 0.00 H new ATOM 521 N GLU A 40 -12.950 0.970 3.125 1.00 0.00 N ATOM 522 CA GLU A 40 -12.531 -0.389 2.795 1.00 0.00 C ATOM 523 C GLU A 40 -11.196 -0.446 2.054 1.00 0.00 C ATOM 524 O GLU A 40 -11.147 -0.459 0.827 1.00 0.00 O ATOM 525 CB GLU A 40 -13.626 -1.076 1.979 1.00 0.00 C ATOM 526 CG GLU A 40 -14.197 -0.210 0.866 1.00 0.00 C ATOM 527 CD GLU A 40 -15.315 -0.894 0.117 1.00 0.00 C ATOM 528 OE1 GLU A 40 -15.691 -2.017 0.504 1.00 0.00 O ATOM 529 OE2 GLU A 40 -15.814 -0.308 -0.860 1.00 0.00 O ATOM 0 H GLU A 40 -13.917 1.172 2.870 1.00 0.00 H new ATOM 0 HA GLU A 40 -12.377 -0.916 3.736 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -13.223 -1.991 1.544 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -14.434 -1.371 2.648 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -14.566 0.724 1.290 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -13.401 0.049 0.167 1.00 0.00 H new ATOM 536 N GLY A 41 -10.115 -0.507 2.815 1.00 0.00 N ATOM 537 CA GLY A 41 -8.803 -0.593 2.224 1.00 0.00 C ATOM 538 C GLY A 41 -8.116 0.745 2.022 1.00 0.00 C ATOM 539 O GLY A 41 -7.098 0.802 1.334 1.00 0.00 O ATOM 0 H GLY A 41 -10.126 -0.498 3.835 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.173 -1.219 2.857 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.885 -1.095 1.260 1.00 0.00 H new ATOM 543 N CYS A 42 -8.585 1.829 2.645 1.00 0.00 N ATOM 544 CA CYS A 42 -7.872 3.075 2.479 1.00 0.00 C ATOM 545 C CYS A 42 -7.205 3.389 3.775 1.00 0.00 C ATOM 546 O CYS A 42 -6.545 4.412 3.954 1.00 0.00 O ATOM 547 CB CYS A 42 -8.722 4.230 1.964 1.00 0.00 C ATOM 548 SG CYS A 42 -7.961 4.954 0.465 1.00 0.00 S ATOM 0 H CYS A 42 -9.414 1.863 3.238 1.00 0.00 H new ATOM 0 HA CYS A 42 -7.133 2.945 1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.728 3.878 1.736 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.819 4.993 2.737 1.00 0.00 H new ATOM 553 N ALA A 43 -7.326 2.412 4.646 1.00 0.00 N ATOM 554 CA ALA A 43 -6.697 2.436 5.925 1.00 0.00 C ATOM 555 C ALA A 43 -5.228 2.150 5.698 1.00 0.00 C ATOM 556 O ALA A 43 -4.371 2.482 6.506 1.00 0.00 O ATOM 557 CB ALA A 43 -7.340 1.394 6.801 1.00 0.00 C ATOM 0 H ALA A 43 -7.875 1.570 4.472 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.807 3.399 6.424 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.867 1.402 7.783 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.402 1.614 6.908 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.217 0.411 6.347 1.00 0.00 H new ATOM 563 N SER A 44 -4.967 1.563 4.532 1.00 0.00 N ATOM 564 CA SER A 44 -3.623 1.247 4.086 1.00 0.00 C ATOM 565 C SER A 44 -2.834 2.547 3.902 1.00 0.00 C ATOM 566 O SER A 44 -1.608 2.563 3.951 1.00 0.00 O ATOM 567 CB SER A 44 -3.699 0.445 2.768 1.00 0.00 C ATOM 568 OG SER A 44 -2.453 0.445 2.089 1.00 0.00 O ATOM 0 H SER A 44 -5.693 1.293 3.868 1.00 0.00 H new ATOM 0 HA SER A 44 -3.109 0.637 4.829 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.999 -0.581 2.982 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.466 0.874 2.123 1.00 0.00 H new ATOM 0 HG SER A 44 -2.532 -0.071 1.260 1.00 0.00 H new ATOM 574 N CYS A 45 -3.570 3.643 3.725 1.00 0.00 N ATOM 575 CA CYS A 45 -2.979 4.976 3.564 1.00 0.00 C ATOM 576 C CYS A 45 -2.726 5.592 4.931 1.00 0.00 C ATOM 577 O CYS A 45 -2.093 6.637 5.067 1.00 0.00 O ATOM 578 CB CYS A 45 -3.944 5.880 2.806 1.00 0.00 C ATOM 579 SG CYS A 45 -3.207 7.420 2.180 1.00 0.00 S ATOM 0 H CYS A 45 -4.589 3.635 3.689 1.00 0.00 H new ATOM 0 HA CYS A 45 -2.043 4.880 3.014 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.358 5.323 1.965 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -4.777 6.132 3.463 1.00 0.00 H new ATOM 584 N PHE A 46 -3.277 4.938 5.930 1.00 0.00 N ATOM 585 CA PHE A 46 -3.191 5.375 7.306 1.00 0.00 C ATOM 586 C PHE A 46 -2.013 4.719 8.024 1.00 0.00 C ATOM 587 O PHE A 46 -1.073 5.406 8.424 1.00 0.00 O ATOM 588 CB PHE A 46 -4.535 5.060 7.975 1.00 0.00 C ATOM 589 CG PHE A 46 -4.496 4.814 9.447 1.00 0.00 C ATOM 590 CD1 PHE A 46 -4.459 5.851 10.361 1.00 0.00 C ATOM 591 CD2 PHE A 46 -4.526 3.520 9.925 1.00 0.00 C ATOM 592 CE1 PHE A 46 -4.449 5.613 11.680 1.00 0.00 C ATOM 593 CE2 PHE A 46 -4.511 3.274 11.262 1.00 0.00 C ATOM 594 CZ PHE A 46 -4.479 4.315 12.148 1.00 0.00 C ATOM 0 H PHE A 46 -3.806 4.074 5.807 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.003 6.447 7.358 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.216 5.890 7.784 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -4.961 4.181 7.492 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -4.438 6.871 10.006 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -4.562 2.694 9.230 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.417 6.437 12.377 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.524 2.257 11.624 1.00 0.00 H new ATOM 0 HZ PHE A 46 -4.477 4.122 13.211 1.00 0.00 H new ATOM 604 N CYS A 47 -2.055 3.397 8.219 1.00 0.00 N ATOM 605 CA CYS A 47 -0.956 2.732 8.935 1.00 0.00 C ATOM 606 C CYS A 47 0.269 2.466 8.052 1.00 0.00 C ATOM 607 O CYS A 47 1.136 1.681 8.427 1.00 0.00 O ATOM 608 CB CYS A 47 -1.430 1.445 9.645 1.00 0.00 C ATOM 609 SG CYS A 47 -1.176 -0.116 8.738 1.00 0.00 S ATOM 0 H CYS A 47 -2.807 2.783 7.906 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.632 3.436 9.701 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.914 1.372 10.603 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -2.493 1.546 9.862 1.00 0.00 H new ATOM 614 N GLU A 48 0.376 3.146 6.905 1.00 0.00 N ATOM 615 CA GLU A 48 1.540 2.970 6.040 1.00 0.00 C ATOM 616 C GLU A 48 2.782 3.552 6.715 1.00 0.00 C ATOM 617 O GLU A 48 3.887 3.022 6.581 1.00 0.00 O ATOM 618 CB GLU A 48 1.315 3.612 4.661 1.00 0.00 C ATOM 619 CG GLU A 48 1.150 5.127 4.672 1.00 0.00 C ATOM 620 CD GLU A 48 1.140 5.709 3.274 1.00 0.00 C ATOM 621 OE1 GLU A 48 2.149 5.551 2.556 1.00 0.00 O ATOM 622 OE2 GLU A 48 0.124 6.314 2.882 1.00 0.00 O ATOM 0 H GLU A 48 -0.317 3.811 6.562 1.00 0.00 H new ATOM 0 HA GLU A 48 1.692 1.902 5.881 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.158 3.359 4.018 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.426 3.169 4.212 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.221 5.386 5.179 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.961 5.575 5.245 1.00 0.00 H new ATOM 629 N ASP A 49 2.578 4.632 7.466 1.00 0.00 N ATOM 630 CA ASP A 49 3.656 5.289 8.198 1.00 0.00 C ATOM 631 C ASP A 49 3.971 4.492 9.458 1.00 0.00 C ATOM 632 O ASP A 49 5.118 4.127 9.718 1.00 0.00 O ATOM 633 CB ASP A 49 3.236 6.722 8.564 1.00 0.00 C ATOM 634 CG ASP A 49 4.331 7.523 9.240 1.00 0.00 C ATOM 635 OD1 ASP A 49 4.762 7.142 10.348 1.00 0.00 O ATOM 636 OD2 ASP A 49 4.742 8.554 8.673 1.00 0.00 O ATOM 0 H ASP A 49 1.666 5.074 7.583 1.00 0.00 H new ATOM 0 HA ASP A 49 4.548 5.335 7.574 1.00 0.00 H new ATOM 0 HB2 ASP A 49 2.923 7.242 7.659 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.369 6.680 9.223 1.00 0.00 H new ATOM 641 N HIS A 50 2.929 4.216 10.229 1.00 0.00 N ATOM 642 CA HIS A 50 3.052 3.453 11.466 1.00 0.00 C ATOM 643 C HIS A 50 2.612 2.012 11.253 1.00 0.00 C ATOM 644 O HIS A 50 1.629 1.542 11.836 1.00 0.00 O ATOM 645 CB HIS A 50 2.239 4.108 12.585 1.00 0.00 C ATOM 646 CG HIS A 50 0.950 4.690 12.114 1.00 0.00 C ATOM 647 ND1 HIS A 50 -0.164 3.934 11.842 1.00 0.00 N ATOM 648 CD2 HIS A 50 0.624 5.964 11.818 1.00 0.00 C ATOM 649 CE1 HIS A 50 -1.126 4.726 11.400 1.00 0.00 C ATOM 650 NE2 HIS A 50 -0.671 5.967 11.370 1.00 0.00 N ATOM 0 H HIS A 50 1.977 4.513 10.017 1.00 0.00 H new ATOM 0 HA HIS A 50 4.101 3.448 11.764 1.00 0.00 H new ATOM 0 HB2 HIS A 50 2.034 3.367 13.358 1.00 0.00 H new ATOM 0 HB3 HIS A 50 2.837 4.893 13.047 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -0.237 2.924 11.962 1.00 0.00 H new ATOM 0 HD2 HIS A 50 1.267 6.826 11.916 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -2.118 4.412 11.112 1.00 0.00 H new ATOM 659 N CYS A 51 3.356 1.327 10.409 1.00 0.00 N ATOM 660 CA CYS A 51 3.097 -0.071 10.080 1.00 0.00 C ATOM 661 C CYS A 51 3.655 -0.981 11.176 1.00 0.00 C ATOM 662 O CYS A 51 4.570 -1.772 10.946 1.00 0.00 O ATOM 663 CB CYS A 51 3.717 -0.420 8.716 1.00 0.00 C ATOM 664 SG CYS A 51 3.214 -2.041 8.034 1.00 0.00 S ATOM 0 H CYS A 51 4.163 1.721 9.926 1.00 0.00 H new ATOM 0 HA CYS A 51 2.020 -0.226 10.017 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.448 0.358 8.001 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.803 -0.403 8.812 1.00 0.00 H new ATOM 669 N HIS A 52 3.096 -0.848 12.376 1.00 0.00 N ATOM 670 CA HIS A 52 3.518 -1.640 13.528 1.00 0.00 C ATOM 671 C HIS A 52 2.370 -1.750 14.523 1.00 0.00 C ATOM 672 O HIS A 52 1.262 -1.284 14.252 1.00 0.00 O ATOM 673 CB HIS A 52 4.736 -1.003 14.223 1.00 0.00 C ATOM 674 CG HIS A 52 4.428 0.270 14.961 1.00 0.00 C ATOM 675 ND1 HIS A 52 4.124 1.452 14.326 1.00 0.00 N ATOM 676 CD2 HIS A 52 4.352 0.529 16.290 1.00 0.00 C ATOM 677 CE1 HIS A 52 3.874 2.384 15.229 1.00 0.00 C ATOM 678 NE2 HIS A 52 4.004 1.850 16.431 1.00 0.00 N ATOM 0 H HIS A 52 2.341 -0.192 12.577 1.00 0.00 H new ATOM 0 HA HIS A 52 3.801 -2.631 13.174 1.00 0.00 H new ATOM 0 HB2 HIS A 52 5.158 -1.723 14.924 1.00 0.00 H new ATOM 0 HB3 HIS A 52 5.502 -0.800 13.475 1.00 0.00 H new ATOM 0 HD2 HIS A 52 4.532 -0.174 17.090 1.00 0.00 H new ATOM 0 HE1 HIS A 52 3.608 3.410 15.020 1.00 0.00 H new ATOM 0 HE2 HIS A 52 3.868 2.338 17.316 1.00 0.00 H new ATOM 687 N GLY A 53 2.656 -2.337 15.680 1.00 0.00 N ATOM 688 CA GLY A 53 1.662 -2.475 16.730 1.00 0.00 C ATOM 689 C GLY A 53 0.420 -3.216 16.298 1.00 0.00 C ATOM 690 O GLY A 53 0.447 -4.431 16.097 1.00 0.00 O ATOM 0 H GLY A 53 3.571 -2.724 15.912 1.00 0.00 H new ATOM 0 HA2 GLY A 53 2.110 -2.997 17.575 1.00 0.00 H new ATOM 0 HA3 GLY A 53 1.378 -1.483 17.082 1.00 0.00 H new ATOM 694 N VAL A 54 -0.680 -2.488 16.172 1.00 0.00 N ATOM 695 CA VAL A 54 -1.930 -3.077 15.793 1.00 0.00 C ATOM 696 C VAL A 54 -2.186 -2.904 14.298 1.00 0.00 C ATOM 697 O VAL A 54 -3.185 -3.373 13.795 1.00 0.00 O ATOM 698 CB VAL A 54 -3.079 -2.431 16.587 1.00 0.00 C ATOM 699 CG1 VAL A 54 -3.510 -1.157 15.903 1.00 0.00 C ATOM 700 CG2 VAL A 54 -4.255 -3.379 16.755 1.00 0.00 C ATOM 0 H VAL A 54 -0.719 -1.481 16.331 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.883 -4.143 16.017 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.715 -2.199 17.588 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.324 -0.699 16.465 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.668 -0.466 15.856 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.850 -1.384 14.892 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.044 -2.883 17.321 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -4.636 -3.663 15.774 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -3.930 -4.271 17.291 1.00 0.00 H new ATOM 710 N CYS A 55 -1.275 -2.246 13.582 1.00 0.00 N ATOM 711 CA CYS A 55 -1.434 -2.048 12.133 1.00 0.00 C ATOM 712 C CYS A 55 -1.389 -3.401 11.428 1.00 0.00 C ATOM 713 O CYS A 55 -1.805 -3.537 10.278 1.00 0.00 O ATOM 714 CB CYS A 55 -0.368 -1.073 11.611 1.00 0.00 C ATOM 715 SG CYS A 55 0.089 -1.267 9.857 1.00 0.00 S ATOM 0 H CYS A 55 -0.424 -1.842 13.973 1.00 0.00 H new ATOM 0 HA CYS A 55 -2.403 -1.598 11.919 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -0.727 -0.055 11.763 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.531 -1.188 12.217 1.00 0.00 H new ATOM 720 N LYS A 56 -0.954 -4.416 12.165 1.00 0.00 N ATOM 721 CA LYS A 56 -0.931 -5.768 11.651 1.00 0.00 C ATOM 722 C LYS A 56 -2.315 -6.381 11.864 1.00 0.00 C ATOM 723 O LYS A 56 -2.829 -7.101 11.008 1.00 0.00 O ATOM 724 CB LYS A 56 0.152 -6.593 12.339 1.00 0.00 C ATOM 725 CG LYS A 56 0.626 -7.758 11.489 1.00 0.00 C ATOM 726 CD LYS A 56 1.171 -7.257 10.156 1.00 0.00 C ATOM 727 CE LYS A 56 1.518 -8.394 9.208 1.00 0.00 C ATOM 728 NZ LYS A 56 1.982 -7.885 7.884 1.00 0.00 N ATOM 0 H LYS A 56 -0.613 -4.322 13.122 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.693 -5.760 10.587 1.00 0.00 H new ATOM 0 HB2 LYS A 56 1.000 -5.950 12.573 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.232 -6.972 13.286 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.400 -8.313 12.020 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.199 -8.449 11.315 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.433 -6.608 9.686 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.060 -6.652 10.334 1.00 0.00 H new ATOM 0 HE2 LYS A 56 2.296 -9.014 9.653 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.644 -9.031 9.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.839 -8.618 7.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 1.438 -7.036 7.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 2.993 -7.645 7.939 1.00 0.00 H new ATOM 742 N ASP A 57 -2.937 -6.014 12.991 1.00 0.00 N ATOM 743 CA ASP A 57 -4.300 -6.442 13.312 1.00 0.00 C ATOM 744 C ASP A 57 -5.223 -5.694 12.373 1.00 0.00 C ATOM 745 O ASP A 57 -6.203 -6.225 11.852 1.00 0.00 O ATOM 746 CB ASP A 57 -4.666 -6.067 14.749 1.00 0.00 C ATOM 747 CG ASP A 57 -5.758 -6.944 15.320 1.00 0.00 C ATOM 748 OD1 ASP A 57 -5.590 -8.177 15.330 1.00 0.00 O ATOM 749 OD2 ASP A 57 -6.784 -6.398 15.765 1.00 0.00 O ATOM 0 H ASP A 57 -2.512 -5.416 13.700 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.386 -7.524 13.207 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.779 -6.143 15.377 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.989 -5.026 14.778 1.00 0.00 H new ATOM 754 N LEU A 58 -4.824 -4.448 12.147 1.00 0.00 N ATOM 755 CA LEU A 58 -5.468 -3.521 11.266 1.00 0.00 C ATOM 756 C LEU A 58 -5.523 -4.151 9.871 1.00 0.00 C ATOM 757 O LEU A 58 -6.475 -3.958 9.114 1.00 0.00 O ATOM 758 CB LEU A 58 -4.584 -2.264 11.268 1.00 0.00 C ATOM 759 CG LEU A 58 -5.088 -0.989 11.969 1.00 0.00 C ATOM 760 CD1 LEU A 58 -5.401 -1.220 13.429 1.00 0.00 C ATOM 761 CD2 LEU A 58 -4.039 0.095 11.860 1.00 0.00 C ATOM 0 H LEU A 58 -4.002 -4.052 12.602 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.485 -3.273 11.569 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -3.632 -2.534 11.724 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.378 -2.007 10.229 1.00 0.00 H new ATOM 0 HG LEU A 58 -6.010 -0.690 11.471 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -5.752 -0.291 13.877 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -6.175 -1.982 13.519 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -4.501 -1.554 13.945 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.396 0.998 12.356 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.118 -0.241 12.336 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -3.846 0.311 10.809 1.00 0.00 H new ATOM 773 N HIS A 59 -4.468 -4.930 9.580 1.00 0.00 N ATOM 774 CA HIS A 59 -4.297 -5.656 8.322 1.00 0.00 C ATOM 775 C HIS A 59 -4.294 -4.701 7.146 1.00 0.00 C ATOM 776 O HIS A 59 -5.194 -4.717 6.301 1.00 0.00 O ATOM 777 CB HIS A 59 -5.374 -6.727 8.151 1.00 0.00 C ATOM 778 CG HIS A 59 -4.836 -7.986 7.555 1.00 0.00 C ATOM 779 ND1 HIS A 59 -3.889 -8.765 8.187 1.00 0.00 N ATOM 780 CD2 HIS A 59 -5.087 -8.586 6.371 1.00 0.00 C ATOM 781 CE1 HIS A 59 -3.578 -9.789 7.413 1.00 0.00 C ATOM 782 NE2 HIS A 59 -4.291 -9.704 6.306 1.00 0.00 N ATOM 0 H HIS A 59 -3.696 -5.072 10.231 1.00 0.00 H new ATOM 0 HA HIS A 59 -3.330 -6.159 8.355 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -5.819 -6.949 9.121 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -6.171 -6.339 7.516 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -5.783 -8.250 5.617 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -2.862 -10.564 7.646 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -4.257 -10.362 5.528 1.00 0.00 H new ATOM 791 N LEU A 60 -3.283 -3.847 7.117 1.00 0.00 N ATOM 792 CA LEU A 60 -3.161 -2.846 6.073 1.00 0.00 C ATOM 793 C LEU A 60 -1.893 -3.052 5.240 1.00 0.00 C ATOM 794 O LEU A 60 -1.947 -3.034 4.009 1.00 0.00 O ATOM 795 CB LEU A 60 -3.188 -1.463 6.722 1.00 0.00 C ATOM 796 CG LEU A 60 -4.329 -1.265 7.725 1.00 0.00 C ATOM 797 CD1 LEU A 60 -4.331 0.142 8.277 1.00 0.00 C ATOM 798 CD2 LEU A 60 -5.672 -1.592 7.094 1.00 0.00 C ATOM 0 H LEU A 60 -2.533 -3.829 7.808 1.00 0.00 H new ATOM 0 HA LEU A 60 -3.998 -2.939 5.381 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.239 -1.293 7.230 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.271 -0.708 5.940 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.164 -1.954 8.553 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -5.151 0.254 8.986 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.385 0.336 8.783 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.458 0.853 7.461 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -6.464 -1.443 7.827 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.841 -0.938 6.239 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.675 -2.630 6.762 1.00 0.00 H new ATOM 810 N CYS A 61 -0.760 -3.266 5.903 1.00 0.00 N ATOM 811 CA CYS A 61 0.497 -3.493 5.197 1.00 0.00 C ATOM 812 C CYS A 61 1.076 -4.867 5.524 1.00 0.00 C ATOM 813 O CYS A 61 0.718 -5.436 6.577 1.00 0.00 O ATOM 814 CB CYS A 61 1.523 -2.392 5.505 1.00 0.00 C ATOM 815 SG CYS A 61 1.405 -1.686 7.178 1.00 0.00 S ATOM 816 OXT CYS A 61 1.867 -5.378 4.707 1.00 0.00 O ATOM 0 H CYS A 61 -0.686 -3.287 6.920 1.00 0.00 H new ATOM 0 HA CYS A 61 0.276 -3.460 4.130 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.525 -2.799 5.368 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.403 -1.589 4.778 1.00 0.00 H new