USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=8 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+ 142:sc= 0.413 (180deg=-2.11!) USER MOD Single : A 6 SER OG : rot 180:sc= 0.35 USER MOD Single : A 9 LYS NZ :NH3+ -155:sc= 0.631 (180deg=0.276) USER MOD Single : A 10 LYS NZ :NH3+ 165:sc= 0.0384 (180deg=-0.416) USER MOD Single : A 37 LYS NZ :NH3+ -111:sc= 0.191 (180deg=-0.0306) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 50 HIS : no HE2:sc= -5.67! K(o=-5.7!,f=-4.5) USER MOD Single : A 52 HIS : no HD1:sc= -0.0932 X(o=-0.093,f=0) USER MOD Single : A 56 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0203) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 37 N LYS A 4 -6.219 1.139 -2.141 1.00 0.00 N ATOM 38 CA LYS A 4 -7.298 1.803 -2.865 1.00 0.00 C ATOM 39 C LYS A 4 -6.906 3.252 -3.089 1.00 0.00 C ATOM 40 O LYS A 4 -7.454 3.970 -3.925 1.00 0.00 O ATOM 41 CB LYS A 4 -8.565 1.771 -2.004 1.00 0.00 C ATOM 42 CG LYS A 4 -9.813 2.300 -2.705 1.00 0.00 C ATOM 43 CD LYS A 4 -10.243 1.429 -3.872 1.00 0.00 C ATOM 44 CE LYS A 4 -11.302 0.425 -3.457 1.00 0.00 C ATOM 45 NZ LYS A 4 -12.552 1.091 -2.995 1.00 0.00 N ATOM 0 HA LYS A 4 -7.477 1.303 -3.817 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.748 0.745 -1.686 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.392 2.358 -1.102 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.629 2.365 -1.985 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.622 3.312 -3.063 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.631 2.058 -4.673 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.377 0.901 -4.272 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.530 -0.230 -4.298 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.911 -0.205 -2.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.376 0.547 -3.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.557 1.138 -1.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.597 2.054 -3.385 1.00 0.00 H new ATOM 59 N CYS A 5 -5.967 3.652 -2.269 1.00 0.00 N ATOM 60 CA CYS A 5 -5.442 4.988 -2.232 1.00 0.00 C ATOM 61 C CYS A 5 -4.399 5.243 -3.318 1.00 0.00 C ATOM 62 O CYS A 5 -3.195 5.235 -3.048 1.00 0.00 O ATOM 63 CB CYS A 5 -4.830 5.161 -0.858 1.00 0.00 C ATOM 64 SG CYS A 5 -5.898 4.531 0.485 1.00 0.00 S ATOM 0 H CYS A 5 -5.533 3.031 -1.585 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.240 5.706 -2.421 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.871 4.643 -0.826 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.627 6.218 -0.687 1.00 0.00 H new ATOM 69 N SER A 6 -4.870 5.500 -4.536 1.00 0.00 N ATOM 70 CA SER A 6 -3.992 5.801 -5.660 1.00 0.00 C ATOM 71 C SER A 6 -3.466 7.226 -5.520 1.00 0.00 C ATOM 72 O SER A 6 -3.518 7.802 -4.441 1.00 0.00 O ATOM 73 CB SER A 6 -4.749 5.631 -6.986 1.00 0.00 C ATOM 74 OG SER A 6 -3.873 5.703 -8.104 1.00 0.00 O ATOM 0 H SER A 6 -5.863 5.505 -4.769 1.00 0.00 H new ATOM 0 HA SER A 6 -3.150 5.109 -5.660 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.266 4.671 -6.990 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.512 6.404 -7.071 1.00 0.00 H new ATOM 0 HG SER A 6 -4.387 5.589 -8.930 1.00 0.00 H new ATOM 80 N VAL A 7 -2.973 7.787 -6.607 1.00 0.00 N ATOM 81 CA VAL A 7 -2.449 9.147 -6.610 1.00 0.00 C ATOM 82 C VAL A 7 -3.494 10.139 -6.112 1.00 0.00 C ATOM 83 O VAL A 7 -3.289 10.847 -5.124 1.00 0.00 O ATOM 84 CB VAL A 7 -1.982 9.530 -8.032 1.00 0.00 C ATOM 85 CG1 VAL A 7 -2.970 9.042 -9.082 1.00 0.00 C ATOM 86 CG2 VAL A 7 -1.743 11.029 -8.165 1.00 0.00 C ATOM 0 H VAL A 7 -2.923 7.319 -7.512 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.597 9.187 -5.931 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.028 9.031 -8.204 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.617 9.325 -10.074 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.057 7.957 -9.024 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.945 9.494 -8.902 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.416 11.257 -9.180 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.668 11.565 -7.953 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.974 11.339 -7.458 1.00 0.00 H new ATOM 96 N LEU A 8 -4.607 10.176 -6.810 1.00 0.00 N ATOM 97 CA LEU A 8 -5.707 11.075 -6.472 1.00 0.00 C ATOM 98 C LEU A 8 -6.499 10.571 -5.267 1.00 0.00 C ATOM 99 O LEU A 8 -7.155 11.353 -4.578 1.00 0.00 O ATOM 100 CB LEU A 8 -6.619 11.315 -7.702 1.00 0.00 C ATOM 101 CG LEU A 8 -7.530 10.161 -8.209 1.00 0.00 C ATOM 102 CD1 LEU A 8 -6.798 8.827 -8.321 1.00 0.00 C ATOM 103 CD2 LEU A 8 -8.791 10.021 -7.363 1.00 0.00 C ATOM 0 H LEU A 8 -4.783 9.590 -7.626 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.278 12.035 -6.185 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.263 12.164 -7.472 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.979 11.616 -8.531 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.829 10.441 -9.219 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.487 8.063 -8.680 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.968 8.925 -9.021 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.414 8.539 -7.342 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.400 9.204 -7.750 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.515 9.810 -6.330 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.361 10.949 -7.403 1.00 0.00 H new ATOM 115 N LYS A 9 -6.434 9.267 -5.003 1.00 0.00 N ATOM 116 CA LYS A 9 -7.143 8.683 -3.879 1.00 0.00 C ATOM 117 C LYS A 9 -6.312 8.789 -2.599 1.00 0.00 C ATOM 118 O LYS A 9 -6.798 8.488 -1.509 1.00 0.00 O ATOM 119 CB LYS A 9 -7.500 7.229 -4.180 1.00 0.00 C ATOM 120 CG LYS A 9 -8.561 7.069 -5.269 1.00 0.00 C ATOM 121 CD LYS A 9 -9.917 7.651 -4.851 1.00 0.00 C ATOM 122 CE LYS A 9 -10.782 6.649 -4.084 1.00 0.00 C ATOM 123 NZ LYS A 9 -11.330 5.567 -4.956 1.00 0.00 N ATOM 0 H LYS A 9 -5.896 8.599 -5.556 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.067 9.240 -3.723 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.598 6.698 -4.484 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.856 6.755 -3.265 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.221 7.563 -6.179 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.679 6.012 -5.505 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.753 8.532 -4.231 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.454 7.982 -5.740 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.189 6.201 -3.287 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.608 7.179 -3.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.200 5.187 -4.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.544 5.954 -5.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.628 4.805 -5.047 1.00 0.00 H new ATOM 137 N LYS A 10 -5.066 9.251 -2.730 1.00 0.00 N ATOM 138 CA LYS A 10 -4.196 9.434 -1.570 1.00 0.00 C ATOM 139 C LYS A 10 -4.590 10.726 -0.881 1.00 0.00 C ATOM 140 O LYS A 10 -4.356 10.925 0.306 1.00 0.00 O ATOM 141 CB LYS A 10 -2.710 9.446 -1.968 1.00 0.00 C ATOM 142 CG LYS A 10 -1.921 10.631 -1.435 1.00 0.00 C ATOM 143 CD LYS A 10 -0.428 10.355 -1.443 1.00 0.00 C ATOM 144 CE LYS A 10 0.052 9.787 -0.112 1.00 0.00 C ATOM 145 NZ LYS A 10 -0.558 8.460 0.184 1.00 0.00 N ATOM 0 H LYS A 10 -4.641 9.503 -3.622 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.323 8.594 -0.887 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.245 8.527 -1.612 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.639 9.439 -3.056 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.132 11.512 -2.041 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.245 10.858 -0.419 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.193 9.653 -2.243 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.111 11.278 -1.659 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.138 9.691 -0.130 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.193 10.485 0.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.028 7.998 0.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.547 8.590 0.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.525 7.865 -0.668 1.00 0.00 H new ATOM 159 N VAL A 11 -5.243 11.581 -1.643 1.00 0.00 N ATOM 160 CA VAL A 11 -5.734 12.831 -1.139 1.00 0.00 C ATOM 161 C VAL A 11 -7.028 12.552 -0.378 1.00 0.00 C ATOM 162 O VAL A 11 -7.457 13.316 0.488 1.00 0.00 O ATOM 163 CB VAL A 11 -5.970 13.804 -2.322 1.00 0.00 C ATOM 164 CG1 VAL A 11 -7.439 14.114 -2.533 1.00 0.00 C ATOM 165 CG2 VAL A 11 -5.182 15.075 -2.128 1.00 0.00 C ATOM 0 H VAL A 11 -5.444 11.420 -2.630 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.015 13.297 -0.465 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.618 13.302 -3.223 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.549 14.800 -3.373 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.979 13.191 -2.745 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.847 14.575 -1.633 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.360 15.746 -2.969 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.496 15.560 -1.204 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.119 14.839 -2.071 1.00 0.00 H new ATOM 175 N ALA A 12 -7.632 11.422 -0.742 1.00 0.00 N ATOM 176 CA ALA A 12 -8.886 10.969 -0.159 1.00 0.00 C ATOM 177 C ALA A 12 -8.689 10.133 1.104 1.00 0.00 C ATOM 178 O ALA A 12 -9.588 10.081 1.940 1.00 0.00 O ATOM 179 CB ALA A 12 -9.671 10.171 -1.188 1.00 0.00 C ATOM 0 H ALA A 12 -7.260 10.794 -1.454 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.441 11.860 0.134 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.609 9.833 -0.748 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.881 10.800 -2.053 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.086 9.307 -1.502 1.00 0.00 H new ATOM 185 N CYS A 13 -7.534 9.476 1.268 1.00 0.00 N ATOM 186 CA CYS A 13 -7.326 8.672 2.477 1.00 0.00 C ATOM 187 C CYS A 13 -7.292 9.571 3.687 1.00 0.00 C ATOM 188 O CYS A 13 -7.672 9.164 4.777 1.00 0.00 O ATOM 189 CB CYS A 13 -6.059 7.807 2.443 1.00 0.00 C ATOM 190 SG CYS A 13 -4.519 8.682 2.026 1.00 0.00 S ATOM 0 H CYS A 13 -6.757 9.482 0.607 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.167 7.981 2.529 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.936 7.337 3.419 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.207 7.005 1.719 1.00 0.00 H new ATOM 195 N ALA A 14 -6.865 10.805 3.482 1.00 0.00 N ATOM 196 CA ALA A 14 -6.822 11.769 4.556 1.00 0.00 C ATOM 197 C ALA A 14 -8.238 12.164 4.935 1.00 0.00 C ATOM 198 O ALA A 14 -8.576 12.238 6.100 1.00 0.00 O ATOM 199 CB ALA A 14 -6.013 12.987 4.145 1.00 0.00 C ATOM 0 H ALA A 14 -6.544 11.158 2.580 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.335 11.322 5.423 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.991 13.703 4.966 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.995 12.683 3.902 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.472 13.451 3.272 1.00 0.00 H new ATOM 205 N ALA A 15 -9.076 12.382 3.934 1.00 0.00 N ATOM 206 CA ALA A 15 -10.468 12.739 4.174 1.00 0.00 C ATOM 207 C ALA A 15 -11.207 11.596 4.859 1.00 0.00 C ATOM 208 O ALA A 15 -12.213 11.805 5.536 1.00 0.00 O ATOM 209 CB ALA A 15 -11.152 13.094 2.862 1.00 0.00 C ATOM 0 H ALA A 15 -8.819 12.319 2.949 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.492 13.607 4.832 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.192 13.359 3.054 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.641 13.940 2.402 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -11.114 12.238 2.189 1.00 0.00 H new ATOM 215 N ALA A 16 -10.699 10.389 4.659 1.00 0.00 N ATOM 216 CA ALA A 16 -11.295 9.197 5.226 1.00 0.00 C ATOM 217 C ALA A 16 -10.774 8.882 6.627 1.00 0.00 C ATOM 218 O ALA A 16 -11.561 8.642 7.542 1.00 0.00 O ATOM 219 CB ALA A 16 -11.047 8.015 4.306 1.00 0.00 C ATOM 0 H ALA A 16 -9.864 10.213 4.100 1.00 0.00 H new ATOM 0 HA ALA A 16 -12.364 9.386 5.320 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.496 7.119 4.735 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.492 8.213 3.331 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -9.974 7.863 4.191 1.00 0.00 H new ATOM 225 N ILE A 17 -9.451 8.826 6.793 1.00 0.00 N ATOM 226 CA ILE A 17 -8.893 8.476 8.085 1.00 0.00 C ATOM 227 C ILE A 17 -8.695 9.671 9.017 1.00 0.00 C ATOM 228 O ILE A 17 -8.862 9.527 10.225 1.00 0.00 O ATOM 229 CB ILE A 17 -7.602 7.621 7.967 1.00 0.00 C ATOM 230 CG1 ILE A 17 -7.216 7.102 9.320 1.00 0.00 C ATOM 231 CG2 ILE A 17 -6.400 8.363 7.423 1.00 0.00 C ATOM 232 CD1 ILE A 17 -6.356 8.069 10.101 1.00 0.00 C ATOM 0 H ILE A 17 -8.765 9.015 6.062 1.00 0.00 H new ATOM 0 HA ILE A 17 -9.653 7.853 8.556 1.00 0.00 H new ATOM 0 HB ILE A 17 -7.853 6.829 7.261 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.119 6.885 9.891 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.679 6.161 9.202 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.546 7.687 7.376 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.624 8.735 6.423 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.163 9.202 8.078 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.110 7.636 11.071 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.437 8.267 9.549 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.899 9.002 10.248 1.00 0.00 H new ATOM 244 N ALA A 18 -8.358 10.841 8.496 1.00 0.00 N ATOM 245 CA ALA A 18 -8.180 12.016 9.367 1.00 0.00 C ATOM 246 C ALA A 18 -9.446 12.253 10.183 1.00 0.00 C ATOM 247 O ALA A 18 -9.397 12.742 11.308 1.00 0.00 O ATOM 248 CB ALA A 18 -7.826 13.264 8.581 1.00 0.00 C ATOM 0 H ALA A 18 -8.203 11.011 7.502 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.345 11.806 10.035 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.705 14.103 9.266 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.895 13.101 8.039 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.624 13.486 7.872 1.00 0.00 H new ATOM 254 N GLY A 19 -10.580 11.861 9.617 1.00 0.00 N ATOM 255 CA GLY A 19 -11.843 11.988 10.318 1.00 0.00 C ATOM 256 C GLY A 19 -11.975 10.926 11.395 1.00 0.00 C ATOM 257 O GLY A 19 -12.681 11.116 12.386 1.00 0.00 O ATOM 0 H GLY A 19 -10.648 11.457 8.683 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -11.916 12.978 10.768 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.667 11.898 9.610 1.00 0.00 H new ATOM 261 N ALA A 20 -11.267 9.811 11.205 1.00 0.00 N ATOM 262 CA ALA A 20 -11.270 8.712 12.159 1.00 0.00 C ATOM 263 C ALA A 20 -10.343 9.003 13.321 1.00 0.00 C ATOM 264 O ALA A 20 -10.670 8.712 14.471 1.00 0.00 O ATOM 265 CB ALA A 20 -10.869 7.411 11.493 1.00 0.00 C ATOM 0 H ALA A 20 -10.679 9.649 10.387 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.287 8.609 12.538 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.880 6.607 12.229 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.572 7.180 10.693 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.866 7.509 11.077 1.00 0.00 H new ATOM 271 N VAL A 21 -9.190 9.599 13.034 1.00 0.00 N ATOM 272 CA VAL A 21 -8.265 9.946 14.099 1.00 0.00 C ATOM 273 C VAL A 21 -8.915 11.014 14.943 1.00 0.00 C ATOM 274 O VAL A 21 -8.820 11.001 16.154 1.00 0.00 O ATOM 275 CB VAL A 21 -6.895 10.454 13.616 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.159 9.398 12.825 1.00 0.00 C ATOM 277 CG2 VAL A 21 -7.010 11.736 12.824 1.00 0.00 C ATOM 0 H VAL A 21 -8.881 9.846 12.094 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.062 9.032 14.657 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.311 10.674 14.510 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.196 9.792 12.500 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.999 8.520 13.451 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.750 9.119 11.952 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.018 12.056 12.504 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.637 11.568 11.948 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.458 12.510 13.447 1.00 0.00 H new ATOM 287 N ALA A 22 -9.605 11.913 14.259 1.00 0.00 N ATOM 288 CA ALA A 22 -10.337 13.000 14.891 1.00 0.00 C ATOM 289 C ALA A 22 -11.376 12.439 15.851 1.00 0.00 C ATOM 290 O ALA A 22 -11.746 13.085 16.832 1.00 0.00 O ATOM 291 CB ALA A 22 -11.007 13.864 13.836 1.00 0.00 C ATOM 0 H ALA A 22 -9.673 11.909 13.241 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.636 13.618 15.453 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.552 14.674 14.321 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.249 14.282 13.173 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.701 13.257 13.256 1.00 0.00 H new ATOM 297 N ALA A 23 -11.831 11.219 15.565 1.00 0.00 N ATOM 298 CA ALA A 23 -12.809 10.550 16.404 1.00 0.00 C ATOM 299 C ALA A 23 -12.161 10.079 17.705 1.00 0.00 C ATOM 300 O ALA A 23 -12.829 9.952 18.729 1.00 0.00 O ATOM 301 CB ALA A 23 -13.434 9.373 15.662 1.00 0.00 C ATOM 0 H ALA A 23 -11.533 10.677 14.754 1.00 0.00 H new ATOM 0 HA ALA A 23 -13.599 11.261 16.648 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -14.165 8.883 16.306 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.929 9.733 14.760 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.656 8.660 15.389 1.00 0.00 H new ATOM 307 N CYS A 24 -10.856 9.810 17.660 1.00 0.00 N ATOM 308 CA CYS A 24 -10.138 9.345 18.841 1.00 0.00 C ATOM 309 C CYS A 24 -9.266 10.450 19.450 1.00 0.00 C ATOM 310 O CYS A 24 -9.390 10.761 20.634 1.00 0.00 O ATOM 311 CB CYS A 24 -9.279 8.136 18.482 1.00 0.00 C ATOM 312 SG CYS A 24 -8.657 7.208 19.917 1.00 0.00 S ATOM 0 H CYS A 24 -10.280 9.906 16.824 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.877 9.059 19.590 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.863 7.463 17.854 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -8.431 8.472 17.886 1.00 0.00 H new ATOM 317 N GLY A 25 -8.389 11.048 18.646 1.00 0.00 N ATOM 318 CA GLY A 25 -7.528 12.102 19.140 1.00 0.00 C ATOM 319 C GLY A 25 -6.152 12.075 18.503 1.00 0.00 C ATOM 320 O GLY A 25 -5.165 12.470 19.124 1.00 0.00 O ATOM 0 H GLY A 25 -8.262 10.818 17.660 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.995 13.068 18.948 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.426 12.007 20.221 1.00 0.00 H new ATOM 324 N GLY A 26 -6.081 11.608 17.265 1.00 0.00 N ATOM 325 CA GLY A 26 -4.809 11.537 16.572 1.00 0.00 C ATOM 326 C GLY A 26 -4.579 10.176 15.960 1.00 0.00 C ATOM 327 O GLY A 26 -5.445 9.304 16.061 1.00 0.00 O ATOM 0 H GLY A 26 -6.882 11.277 16.727 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.778 12.297 15.791 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.002 11.763 17.269 1.00 0.00 H new ATOM 331 N ILE A 27 -3.423 9.988 15.321 1.00 0.00 N ATOM 332 CA ILE A 27 -3.093 8.711 14.690 1.00 0.00 C ATOM 333 C ILE A 27 -2.905 7.601 15.734 1.00 0.00 C ATOM 334 O ILE A 27 -1.790 7.249 16.138 1.00 0.00 O ATOM 335 CB ILE A 27 -1.844 8.814 13.774 1.00 0.00 C ATOM 336 CG1 ILE A 27 -2.203 9.568 12.496 1.00 0.00 C ATOM 337 CG2 ILE A 27 -1.331 7.428 13.391 1.00 0.00 C ATOM 338 CD1 ILE A 27 -3.071 8.738 11.565 1.00 0.00 C ATOM 0 H ILE A 27 -2.702 10.703 15.227 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.942 8.449 14.059 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.067 9.345 14.324 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.727 10.488 12.754 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.289 9.856 11.977 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.456 7.529 12.749 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.059 6.879 14.292 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.112 6.886 12.858 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.301 9.316 10.670 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -2.538 7.830 11.284 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.998 8.472 12.073 1.00 0.00 H new ATOM 350 N ASP A 28 -4.019 7.022 16.121 1.00 0.00 N ATOM 351 CA ASP A 28 -4.042 5.904 17.035 1.00 0.00 C ATOM 352 C ASP A 28 -4.560 4.777 16.188 1.00 0.00 C ATOM 353 O ASP A 28 -5.764 4.597 16.070 1.00 0.00 O ATOM 354 CB ASP A 28 -4.967 6.147 18.231 1.00 0.00 C ATOM 355 CG ASP A 28 -4.672 5.207 19.376 1.00 0.00 C ATOM 356 OD1 ASP A 28 -3.770 4.362 19.231 1.00 0.00 O ATOM 357 OD2 ASP A 28 -5.335 5.318 20.421 1.00 0.00 O ATOM 0 H ASP A 28 -4.943 7.317 15.807 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.062 5.712 17.472 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.857 7.177 18.570 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.004 6.023 17.918 1.00 0.00 H new ATOM 362 N LEU A 29 -3.652 4.102 15.506 1.00 0.00 N ATOM 363 CA LEU A 29 -4.010 3.070 14.559 1.00 0.00 C ATOM 364 C LEU A 29 -5.088 2.080 15.038 1.00 0.00 C ATOM 365 O LEU A 29 -5.987 1.771 14.258 1.00 0.00 O ATOM 366 CB LEU A 29 -2.762 2.381 13.960 1.00 0.00 C ATOM 367 CG LEU A 29 -1.614 2.009 14.915 1.00 0.00 C ATOM 368 CD1 LEU A 29 -0.599 1.132 14.198 1.00 0.00 C ATOM 369 CD2 LEU A 29 -0.906 3.250 15.430 1.00 0.00 C ATOM 0 H LEU A 29 -2.648 4.256 15.595 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.509 3.597 13.745 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.091 1.469 13.462 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.356 3.036 13.189 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.047 1.470 15.757 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.209 0.875 14.884 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.086 0.220 13.853 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.191 1.672 13.343 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.100 2.956 16.102 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.493 3.808 14.590 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.617 3.877 15.968 1.00 0.00 H new ATOM 381 N PRO A 30 -5.081 1.582 16.297 1.00 0.00 N ATOM 382 CA PRO A 30 -6.138 0.669 16.751 1.00 0.00 C ATOM 383 C PRO A 30 -7.436 1.411 17.080 1.00 0.00 C ATOM 384 O PRO A 30 -8.469 0.800 17.343 1.00 0.00 O ATOM 385 CB PRO A 30 -5.552 0.055 18.020 1.00 0.00 C ATOM 386 CG PRO A 30 -4.635 1.100 18.561 1.00 0.00 C ATOM 387 CD PRO A 30 -4.100 1.862 17.373 1.00 0.00 C ATOM 0 HA PRO A 30 -6.403 -0.061 15.987 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -6.335 -0.194 18.737 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.015 -0.868 17.801 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -5.165 1.766 19.242 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.822 0.646 19.128 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.030 2.930 17.582 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.100 1.525 17.100 1.00 0.00 H new ATOM 395 N CYS A 31 -7.358 2.736 17.091 1.00 0.00 N ATOM 396 CA CYS A 31 -8.492 3.579 17.419 1.00 0.00 C ATOM 397 C CYS A 31 -9.178 4.141 16.171 1.00 0.00 C ATOM 398 O CYS A 31 -10.401 4.077 16.049 1.00 0.00 O ATOM 399 CB CYS A 31 -8.021 4.737 18.297 1.00 0.00 C ATOM 400 SG CYS A 31 -9.240 5.306 19.524 1.00 0.00 S ATOM 0 H CYS A 31 -6.506 3.252 16.872 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.219 2.963 17.948 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.114 4.433 18.820 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.753 5.576 17.655 1.00 0.00 H new ATOM 405 N VAL A 32 -8.397 4.715 15.250 1.00 0.00 N ATOM 406 CA VAL A 32 -8.971 5.310 14.039 1.00 0.00 C ATOM 407 C VAL A 32 -9.518 4.239 13.119 1.00 0.00 C ATOM 408 O VAL A 32 -10.531 4.446 12.466 1.00 0.00 O ATOM 409 CB VAL A 32 -7.947 6.191 13.257 1.00 0.00 C ATOM 410 CG1 VAL A 32 -6.833 6.635 14.173 1.00 0.00 C ATOM 411 CG2 VAL A 32 -7.415 5.504 12.016 1.00 0.00 C ATOM 0 H VAL A 32 -7.381 4.780 15.317 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.781 5.958 14.373 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.477 7.076 12.904 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.126 7.249 13.615 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.248 7.217 14.995 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.319 5.760 14.571 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -6.707 6.162 11.511 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.912 4.579 12.299 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -8.242 5.276 11.343 1.00 0.00 H new ATOM 421 N LEU A 33 -8.834 3.104 13.051 1.00 0.00 N ATOM 422 CA LEU A 33 -9.250 2.039 12.172 1.00 0.00 C ATOM 423 C LEU A 33 -10.542 1.391 12.639 1.00 0.00 C ATOM 424 O LEU A 33 -11.207 0.722 11.864 1.00 0.00 O ATOM 425 CB LEU A 33 -8.136 1.013 12.023 1.00 0.00 C ATOM 426 CG LEU A 33 -8.232 0.158 10.766 1.00 0.00 C ATOM 427 CD1 LEU A 33 -6.864 -0.032 10.149 1.00 0.00 C ATOM 428 CD2 LEU A 33 -8.858 -1.182 11.092 1.00 0.00 C ATOM 0 H LEU A 33 -7.994 2.906 13.594 1.00 0.00 H new ATOM 0 HA LEU A 33 -9.453 2.472 11.193 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.178 1.533 12.022 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -8.143 0.358 12.894 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.865 0.671 10.043 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.951 -0.645 9.252 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.446 0.939 9.885 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.208 -0.527 10.865 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.921 -1.784 10.186 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -8.245 -1.700 11.830 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -9.859 -1.028 11.496 1.00 0.00 H new ATOM 440 N ALA A 34 -10.929 1.614 13.885 1.00 0.00 N ATOM 441 CA ALA A 34 -12.180 1.054 14.371 1.00 0.00 C ATOM 442 C ALA A 34 -13.337 1.682 13.608 1.00 0.00 C ATOM 443 O ALA A 34 -14.359 1.044 13.358 1.00 0.00 O ATOM 444 CB ALA A 34 -12.334 1.281 15.866 1.00 0.00 C ATOM 0 H ALA A 34 -10.408 2.167 14.566 1.00 0.00 H new ATOM 0 HA ALA A 34 -12.178 -0.023 14.203 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -13.278 0.853 16.204 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.509 0.803 16.394 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -12.326 2.351 16.074 1.00 0.00 H new ATOM 450 N ALA A 35 -13.139 2.935 13.216 1.00 0.00 N ATOM 451 CA ALA A 35 -14.128 3.673 12.451 1.00 0.00 C ATOM 452 C ALA A 35 -13.727 3.725 10.985 1.00 0.00 C ATOM 453 O ALA A 35 -14.571 3.655 10.091 1.00 0.00 O ATOM 454 CB ALA A 35 -14.270 5.082 12.988 1.00 0.00 C ATOM 0 H ALA A 35 -12.291 3.463 13.420 1.00 0.00 H new ATOM 0 HA ALA A 35 -15.085 3.160 12.544 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -15.015 5.621 12.403 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -14.585 5.044 14.031 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -13.312 5.597 12.917 1.00 0.00 H new ATOM 460 N LEU A 36 -12.425 3.853 10.750 1.00 0.00 N ATOM 461 CA LEU A 36 -11.880 3.921 9.407 1.00 0.00 C ATOM 462 C LEU A 36 -12.022 2.603 8.680 1.00 0.00 C ATOM 463 O LEU A 36 -11.912 2.542 7.460 1.00 0.00 O ATOM 464 CB LEU A 36 -10.390 4.258 9.434 1.00 0.00 C ATOM 465 CG LEU A 36 -9.735 4.125 8.067 1.00 0.00 C ATOM 466 CD1 LEU A 36 -10.201 5.232 7.182 1.00 0.00 C ATOM 467 CD2 LEU A 36 -8.238 4.107 8.131 1.00 0.00 C ATOM 0 H LEU A 36 -11.722 3.912 11.487 1.00 0.00 H new ATOM 0 HA LEU A 36 -12.443 4.699 8.892 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.258 5.277 9.798 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.885 3.599 10.140 1.00 0.00 H new ATOM 0 HG LEU A 36 -10.037 3.161 7.657 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.732 5.137 6.203 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -11.284 5.179 7.072 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -9.928 6.190 7.624 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -7.832 4.010 7.124 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.882 5.035 8.578 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -7.910 3.263 8.737 1.00 0.00 H new ATOM 479 N LYS A 37 -12.205 1.535 9.413 1.00 0.00 N ATOM 480 CA LYS A 37 -12.280 0.241 8.769 1.00 0.00 C ATOM 481 C LYS A 37 -13.490 0.172 7.840 1.00 0.00 C ATOM 482 O LYS A 37 -13.508 -0.601 6.881 1.00 0.00 O ATOM 483 CB LYS A 37 -12.355 -0.892 9.804 1.00 0.00 C ATOM 484 CG LYS A 37 -11.741 -2.217 9.360 1.00 0.00 C ATOM 485 CD LYS A 37 -12.131 -3.336 10.315 1.00 0.00 C ATOM 486 CE LYS A 37 -11.373 -4.626 10.031 1.00 0.00 C ATOM 487 NZ LYS A 37 -10.022 -4.636 10.659 1.00 0.00 N ATOM 0 H LYS A 37 -12.303 1.528 10.428 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.371 0.113 8.181 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.854 -0.565 10.715 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.401 -1.062 10.059 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.076 -2.459 8.351 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.655 -2.126 9.322 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.936 -3.021 11.340 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.202 -3.521 10.236 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.950 -5.473 10.401 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.272 -4.756 8.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.294 -4.584 9.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.928 -3.818 11.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.899 -5.513 11.204 1.00 0.00 H new ATOM 501 N ALA A 38 -14.491 0.998 8.127 1.00 0.00 N ATOM 502 CA ALA A 38 -15.700 1.050 7.317 1.00 0.00 C ATOM 503 C ALA A 38 -15.537 2.030 6.159 1.00 0.00 C ATOM 504 O ALA A 38 -16.502 2.343 5.458 1.00 0.00 O ATOM 505 CB ALA A 38 -16.899 1.434 8.170 1.00 0.00 C ATOM 0 H ALA A 38 -14.487 1.642 8.918 1.00 0.00 H new ATOM 0 HA ALA A 38 -15.872 0.057 6.903 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -17.793 1.468 7.547 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.035 0.696 8.960 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.730 2.415 8.615 1.00 0.00 H new ATOM 511 N ALA A 39 -14.307 2.506 5.961 1.00 0.00 N ATOM 512 CA ALA A 39 -14.001 3.444 4.883 1.00 0.00 C ATOM 513 C ALA A 39 -14.095 2.752 3.530 1.00 0.00 C ATOM 514 O ALA A 39 -14.356 1.552 3.451 1.00 0.00 O ATOM 515 CB ALA A 39 -12.600 4.044 5.064 1.00 0.00 C ATOM 0 H ALA A 39 -13.504 2.255 6.537 1.00 0.00 H new ATOM 0 HA ALA A 39 -14.734 4.250 4.921 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -12.394 4.739 4.250 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -12.551 4.574 6.015 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -11.858 3.245 5.056 1.00 0.00 H new ATOM 521 N GLU A 40 -13.849 3.507 2.465 1.00 0.00 N ATOM 522 CA GLU A 40 -13.878 2.965 1.107 1.00 0.00 C ATOM 523 C GLU A 40 -12.682 2.026 0.892 1.00 0.00 C ATOM 524 O GLU A 40 -12.466 1.490 -0.199 1.00 0.00 O ATOM 525 CB GLU A 40 -13.862 4.122 0.094 1.00 0.00 C ATOM 526 CG GLU A 40 -13.956 3.696 -1.365 1.00 0.00 C ATOM 527 CD GLU A 40 -13.999 4.874 -2.312 1.00 0.00 C ATOM 528 OE1 GLU A 40 -14.244 6.003 -1.845 1.00 0.00 O ATOM 529 OE2 GLU A 40 -13.804 4.670 -3.526 1.00 0.00 O ATOM 0 H GLU A 40 -13.626 4.501 2.514 1.00 0.00 H new ATOM 0 HA GLU A 40 -14.791 2.388 0.960 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -14.692 4.792 0.316 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -12.945 4.694 0.232 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -13.101 3.067 -1.612 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -14.850 3.088 -1.506 1.00 0.00 H new ATOM 536 N GLY A 41 -11.913 1.826 1.953 1.00 0.00 N ATOM 537 CA GLY A 41 -10.760 0.964 1.890 1.00 0.00 C ATOM 538 C GLY A 41 -9.493 1.754 1.703 1.00 0.00 C ATOM 539 O GLY A 41 -8.621 1.366 0.930 1.00 0.00 O ATOM 0 H GLY A 41 -12.074 2.253 2.865 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -10.692 0.377 2.806 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -10.876 0.259 1.067 1.00 0.00 H new ATOM 543 N CYS A 42 -9.361 2.862 2.422 1.00 0.00 N ATOM 544 CA CYS A 42 -8.168 3.663 2.301 1.00 0.00 C ATOM 545 C CYS A 42 -7.383 3.593 3.585 1.00 0.00 C ATOM 546 O CYS A 42 -6.513 4.425 3.853 1.00 0.00 O ATOM 547 CB CYS A 42 -8.488 5.108 1.928 1.00 0.00 C ATOM 548 SG CYS A 42 -7.570 5.685 0.456 1.00 0.00 S ATOM 0 H CYS A 42 -10.055 3.214 3.081 1.00 0.00 H new ATOM 0 HA CYS A 42 -7.563 3.259 1.490 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.558 5.201 1.742 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.254 5.756 2.773 1.00 0.00 H new ATOM 553 N ALA A 43 -7.670 2.554 4.359 1.00 0.00 N ATOM 554 CA ALA A 43 -6.970 2.312 5.600 1.00 0.00 C ATOM 555 C ALA A 43 -5.554 1.898 5.266 1.00 0.00 C ATOM 556 O ALA A 43 -4.626 2.070 6.052 1.00 0.00 O ATOM 557 CB ALA A 43 -7.677 1.236 6.399 1.00 0.00 C ATOM 0 H ALA A 43 -8.389 1.865 4.141 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.954 3.215 6.211 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -7.140 1.063 7.332 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.695 1.557 6.621 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.706 0.313 5.820 1.00 0.00 H new ATOM 563 N SER A 44 -5.409 1.388 4.052 1.00 0.00 N ATOM 564 CA SER A 44 -4.129 0.970 3.526 1.00 0.00 C ATOM 565 C SER A 44 -3.206 2.189 3.377 1.00 0.00 C ATOM 566 O SER A 44 -1.982 2.064 3.379 1.00 0.00 O ATOM 567 CB SER A 44 -4.359 0.243 2.193 1.00 0.00 C ATOM 568 OG SER A 44 -3.138 -0.102 1.567 1.00 0.00 O ATOM 0 H SER A 44 -6.185 1.254 3.404 1.00 0.00 H new ATOM 0 HA SER A 44 -3.636 0.278 4.209 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.946 -0.659 2.367 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.942 0.879 1.527 1.00 0.00 H new ATOM 0 HG SER A 44 -3.322 -0.564 0.723 1.00 0.00 H new ATOM 574 N CYS A 45 -3.819 3.375 3.308 1.00 0.00 N ATOM 575 CA CYS A 45 -3.080 4.641 3.216 1.00 0.00 C ATOM 576 C CYS A 45 -2.723 5.102 4.615 1.00 0.00 C ATOM 577 O CYS A 45 -1.700 5.732 4.852 1.00 0.00 O ATOM 578 CB CYS A 45 -3.938 5.717 2.548 1.00 0.00 C ATOM 579 SG CYS A 45 -3.060 7.261 2.132 1.00 0.00 S ATOM 0 H CYS A 45 -4.833 3.486 3.314 1.00 0.00 H new ATOM 0 HA CYS A 45 -2.181 4.483 2.620 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.366 5.303 1.635 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -4.771 5.958 3.209 1.00 0.00 H new ATOM 584 N PHE A 46 -3.601 4.764 5.538 1.00 0.00 N ATOM 585 CA PHE A 46 -3.432 5.105 6.932 1.00 0.00 C ATOM 586 C PHE A 46 -2.196 4.406 7.498 1.00 0.00 C ATOM 587 O PHE A 46 -1.240 5.065 7.904 1.00 0.00 O ATOM 588 CB PHE A 46 -4.714 4.709 7.677 1.00 0.00 C ATOM 589 CG PHE A 46 -4.598 4.583 9.166 1.00 0.00 C ATOM 590 CD1 PHE A 46 -4.530 5.692 9.996 1.00 0.00 C ATOM 591 CD2 PHE A 46 -4.571 3.330 9.746 1.00 0.00 C ATOM 592 CE1 PHE A 46 -4.432 5.559 11.327 1.00 0.00 C ATOM 593 CE2 PHE A 46 -4.475 3.193 11.099 1.00 0.00 C ATOM 594 CZ PHE A 46 -4.411 4.308 11.895 1.00 0.00 C ATOM 0 H PHE A 46 -4.455 4.243 5.339 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.270 6.176 7.055 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.483 5.449 7.454 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.063 3.756 7.278 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -4.556 6.681 9.563 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -4.626 2.450 9.122 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.369 6.437 11.953 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.449 2.209 11.543 1.00 0.00 H new ATOM 0 HZ PHE A 46 -4.344 4.203 12.968 1.00 0.00 H new ATOM 604 N CYS A 47 -2.225 3.075 7.545 1.00 0.00 N ATOM 605 CA CYS A 47 -1.101 2.305 8.097 1.00 0.00 C ATOM 606 C CYS A 47 0.140 2.202 7.194 1.00 0.00 C ATOM 607 O CYS A 47 1.056 1.450 7.526 1.00 0.00 O ATOM 608 CB CYS A 47 -1.552 0.897 8.428 1.00 0.00 C ATOM 609 SG CYS A 47 -1.362 0.443 10.173 1.00 0.00 S ATOM 0 H CYS A 47 -3.005 2.508 7.212 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.798 2.866 8.981 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -2.600 0.789 8.149 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.985 0.194 7.818 1.00 0.00 H new ATOM 614 N GLU A 48 0.208 2.925 6.077 1.00 0.00 N ATOM 615 CA GLU A 48 1.395 2.828 5.220 1.00 0.00 C ATOM 616 C GLU A 48 2.586 3.528 5.879 1.00 0.00 C ATOM 617 O GLU A 48 3.744 3.209 5.601 1.00 0.00 O ATOM 618 CB GLU A 48 1.140 3.427 3.825 1.00 0.00 C ATOM 619 CG GLU A 48 0.992 4.944 3.803 1.00 0.00 C ATOM 620 CD GLU A 48 1.046 5.519 2.401 1.00 0.00 C ATOM 621 OE1 GLU A 48 1.325 4.755 1.455 1.00 0.00 O ATOM 622 OE2 GLU A 48 0.833 6.740 2.244 1.00 0.00 O ATOM 0 H GLU A 48 -0.516 3.564 5.749 1.00 0.00 H new ATOM 0 HA GLU A 48 1.623 1.770 5.094 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.963 3.146 3.167 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.235 2.981 3.412 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.045 5.219 4.267 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.784 5.391 4.405 1.00 0.00 H new ATOM 629 N ASP A 49 2.282 4.485 6.751 1.00 0.00 N ATOM 630 CA ASP A 49 3.302 5.251 7.462 1.00 0.00 C ATOM 631 C ASP A 49 3.706 4.557 8.761 1.00 0.00 C ATOM 632 O ASP A 49 4.889 4.443 9.079 1.00 0.00 O ATOM 633 CB ASP A 49 2.768 6.656 7.760 1.00 0.00 C ATOM 634 CG ASP A 49 3.746 7.511 8.530 1.00 0.00 C ATOM 635 OD1 ASP A 49 4.878 7.706 8.050 1.00 0.00 O ATOM 636 OD2 ASP A 49 3.372 8.015 9.604 1.00 0.00 O ATOM 0 H ASP A 49 1.325 4.751 6.984 1.00 0.00 H new ATOM 0 HA ASP A 49 4.187 5.321 6.830 1.00 0.00 H new ATOM 0 HB2 ASP A 49 2.523 7.152 6.821 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.842 6.573 8.328 1.00 0.00 H new ATOM 641 N HIS A 50 2.711 4.105 9.510 1.00 0.00 N ATOM 642 CA HIS A 50 2.942 3.428 10.787 1.00 0.00 C ATOM 643 C HIS A 50 2.567 1.955 10.705 1.00 0.00 C ATOM 644 O HIS A 50 1.636 1.488 11.365 1.00 0.00 O ATOM 645 CB HIS A 50 2.148 4.117 11.898 1.00 0.00 C ATOM 646 CG HIS A 50 0.779 4.516 11.469 1.00 0.00 C ATOM 647 ND1 HIS A 50 -0.239 3.616 11.285 1.00 0.00 N ATOM 648 CD2 HIS A 50 0.283 5.724 11.135 1.00 0.00 C ATOM 649 CE1 HIS A 50 -1.308 4.254 10.857 1.00 0.00 C ATOM 650 NE2 HIS A 50 -1.019 5.540 10.754 1.00 0.00 N ATOM 0 H HIS A 50 1.727 4.194 9.257 1.00 0.00 H new ATOM 0 HA HIS A 50 4.006 3.491 11.017 1.00 0.00 H new ATOM 0 HB2 HIS A 50 2.074 3.447 12.754 1.00 0.00 H new ATOM 0 HB3 HIS A 50 2.691 5.001 12.231 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -0.178 2.612 11.453 1.00 0.00 H new ATOM 0 HD2 HIS A 50 0.815 6.664 11.163 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -2.262 3.802 10.628 1.00 0.00 H new ATOM 659 N CYS A 51 3.302 1.229 9.890 1.00 0.00 N ATOM 660 CA CYS A 51 3.070 -0.196 9.706 1.00 0.00 C ATOM 661 C CYS A 51 3.760 -0.995 10.812 1.00 0.00 C ATOM 662 O CYS A 51 4.676 -1.776 10.553 1.00 0.00 O ATOM 663 CB CYS A 51 3.582 -0.635 8.330 1.00 0.00 C ATOM 664 SG CYS A 51 3.047 -2.302 7.824 1.00 0.00 S ATOM 0 H CYS A 51 4.074 1.603 9.337 1.00 0.00 H new ATOM 0 HA CYS A 51 1.999 -0.389 9.761 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.244 0.084 7.584 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.671 -0.602 8.334 1.00 0.00 H new ATOM 669 N HIS A 52 3.324 -0.784 12.052 1.00 0.00 N ATOM 670 CA HIS A 52 3.907 -1.475 13.199 1.00 0.00 C ATOM 671 C HIS A 52 2.882 -1.644 14.317 1.00 0.00 C ATOM 672 O HIS A 52 1.772 -1.119 14.238 1.00 0.00 O ATOM 673 CB HIS A 52 5.110 -0.690 13.744 1.00 0.00 C ATOM 674 CG HIS A 52 4.767 0.694 14.223 1.00 0.00 C ATOM 675 ND1 HIS A 52 4.886 1.816 13.433 1.00 0.00 N ATOM 676 CD2 HIS A 52 4.271 1.126 15.410 1.00 0.00 C ATOM 677 CE1 HIS A 52 4.480 2.875 14.111 1.00 0.00 C ATOM 678 NE2 HIS A 52 4.099 2.485 15.315 1.00 0.00 N ATOM 0 H HIS A 52 2.569 -0.140 12.288 1.00 0.00 H new ATOM 0 HA HIS A 52 4.231 -2.459 12.859 1.00 0.00 H new ATOM 0 HB2 HIS A 52 5.554 -1.249 14.567 1.00 0.00 H new ATOM 0 HB3 HIS A 52 5.867 -0.617 12.964 1.00 0.00 H new ATOM 0 HD2 HIS A 52 4.052 0.513 16.272 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.462 3.890 13.743 1.00 0.00 H new ATOM 0 HE2 HIS A 52 3.738 3.092 16.051 1.00 0.00 H new ATOM 687 N GLY A 53 3.289 -2.344 15.371 1.00 0.00 N ATOM 688 CA GLY A 53 2.435 -2.546 16.529 1.00 0.00 C ATOM 689 C GLY A 53 1.125 -3.240 16.235 1.00 0.00 C ATOM 690 O GLY A 53 1.098 -4.404 15.834 1.00 0.00 O ATOM 0 H GLY A 53 4.208 -2.781 15.444 1.00 0.00 H new ATOM 0 HA2 GLY A 53 2.982 -3.130 17.269 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.224 -1.577 16.981 1.00 0.00 H new ATOM 694 N VAL A 54 0.031 -2.520 16.452 1.00 0.00 N ATOM 695 CA VAL A 54 -1.295 -3.051 16.242 1.00 0.00 C ATOM 696 C VAL A 54 -1.665 -3.024 14.764 1.00 0.00 C ATOM 697 O VAL A 54 -2.710 -3.521 14.376 1.00 0.00 O ATOM 698 CB VAL A 54 -2.318 -2.249 17.068 1.00 0.00 C ATOM 699 CG1 VAL A 54 -2.616 -0.939 16.382 1.00 0.00 C ATOM 700 CG2 VAL A 54 -3.593 -3.039 17.312 1.00 0.00 C ATOM 0 H VAL A 54 0.046 -1.554 16.778 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.308 -4.090 16.572 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.880 -2.046 18.045 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -3.340 -0.376 16.971 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.697 -0.360 16.288 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.026 -1.132 15.391 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -4.287 -2.437 17.898 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -4.051 -3.295 16.357 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -3.356 -3.953 17.857 1.00 0.00 H new ATOM 710 N CYS A 55 -0.786 -2.473 13.931 1.00 0.00 N ATOM 711 CA CYS A 55 -1.019 -2.433 12.486 1.00 0.00 C ATOM 712 C CYS A 55 -1.031 -3.861 11.956 1.00 0.00 C ATOM 713 O CYS A 55 -1.507 -4.145 10.858 1.00 0.00 O ATOM 714 CB CYS A 55 0.081 -1.640 11.800 1.00 0.00 C ATOM 715 SG CYS A 55 -0.267 -1.254 10.064 1.00 0.00 S ATOM 0 H CYS A 55 0.092 -2.049 14.229 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.974 -1.949 12.281 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.238 -0.709 12.345 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.012 -2.204 11.857 1.00 0.00 H new ATOM 720 N LYS A 56 -0.526 -4.755 12.793 1.00 0.00 N ATOM 721 CA LYS A 56 -0.479 -6.173 12.502 1.00 0.00 C ATOM 722 C LYS A 56 -1.799 -6.797 12.964 1.00 0.00 C ATOM 723 O LYS A 56 -2.148 -7.918 12.591 1.00 0.00 O ATOM 724 CB LYS A 56 0.735 -6.782 13.236 1.00 0.00 C ATOM 725 CG LYS A 56 1.052 -8.235 12.902 1.00 0.00 C ATOM 726 CD LYS A 56 0.388 -9.206 13.868 1.00 0.00 C ATOM 727 CE LYS A 56 0.830 -8.982 15.314 1.00 0.00 C ATOM 728 NZ LYS A 56 2.290 -9.218 15.516 1.00 0.00 N ATOM 0 H LYS A 56 -0.134 -4.510 13.702 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.361 -6.366 11.436 1.00 0.00 H new ATOM 0 HB2 LYS A 56 1.613 -6.177 13.010 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.563 -6.705 14.310 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.722 -8.453 11.886 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.132 -8.384 12.925 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.695 -9.098 13.801 1.00 0.00 H new ATOM 0 HD3 LYS A 56 0.625 -10.228 13.572 1.00 0.00 H new ATOM 0 HE2 LYS A 56 0.587 -7.961 15.609 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.265 -9.646 15.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 2.518 -9.135 16.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.537 -10.172 15.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 2.833 -8.512 14.979 1.00 0.00 H new ATOM 742 N ASP A 57 -2.527 -6.039 13.784 1.00 0.00 N ATOM 743 CA ASP A 57 -3.810 -6.467 14.328 1.00 0.00 C ATOM 744 C ASP A 57 -4.990 -5.968 13.488 1.00 0.00 C ATOM 745 O ASP A 57 -5.907 -6.738 13.210 1.00 0.00 O ATOM 746 CB ASP A 57 -3.972 -5.956 15.758 1.00 0.00 C ATOM 747 CG ASP A 57 -4.744 -6.915 16.627 1.00 0.00 C ATOM 748 OD1 ASP A 57 -4.303 -8.071 16.768 1.00 0.00 O ATOM 749 OD2 ASP A 57 -5.790 -6.516 17.171 1.00 0.00 O ATOM 0 H ASP A 57 -2.240 -5.109 14.089 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.814 -7.557 14.311 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.987 -5.787 16.194 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.483 -4.993 15.741 1.00 0.00 H new ATOM 754 N LEU A 58 -4.994 -4.675 13.108 1.00 0.00 N ATOM 755 CA LEU A 58 -6.109 -4.129 12.326 1.00 0.00 C ATOM 756 C LEU A 58 -6.151 -4.695 10.889 1.00 0.00 C ATOM 757 O LEU A 58 -7.153 -4.546 10.186 1.00 0.00 O ATOM 758 CB LEU A 58 -6.194 -2.573 12.379 1.00 0.00 C ATOM 759 CG LEU A 58 -4.942 -1.697 12.107 1.00 0.00 C ATOM 760 CD1 LEU A 58 -4.251 -1.298 13.400 1.00 0.00 C ATOM 761 CD2 LEU A 58 -3.977 -2.373 11.151 1.00 0.00 C ATOM 0 H LEU A 58 -4.255 -4.007 13.326 1.00 0.00 H new ATOM 0 HA LEU A 58 -7.020 -4.477 12.814 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.958 -2.270 11.663 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.562 -2.306 13.370 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.289 -0.784 11.623 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.379 -0.685 13.172 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -4.942 -0.728 14.021 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -3.936 -2.194 13.935 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.115 -1.727 10.987 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.645 -3.320 11.578 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -4.477 -2.559 10.200 1.00 0.00 H new ATOM 773 N HIS A 59 -5.074 -5.392 10.510 1.00 0.00 N ATOM 774 CA HIS A 59 -4.936 -6.079 9.216 1.00 0.00 C ATOM 775 C HIS A 59 -4.870 -5.149 8.015 1.00 0.00 C ATOM 776 O HIS A 59 -5.830 -5.046 7.252 1.00 0.00 O ATOM 777 CB HIS A 59 -6.066 -7.097 9.018 1.00 0.00 C ATOM 778 CG HIS A 59 -6.021 -8.253 9.972 1.00 0.00 C ATOM 779 ND1 HIS A 59 -4.931 -9.087 10.094 1.00 0.00 N ATOM 780 CD2 HIS A 59 -6.945 -8.714 10.849 1.00 0.00 C ATOM 781 CE1 HIS A 59 -5.187 -10.012 11.005 1.00 0.00 C ATOM 782 NE2 HIS A 59 -6.404 -9.810 11.479 1.00 0.00 N ATOM 0 H HIS A 59 -4.254 -5.498 11.107 1.00 0.00 H new ATOM 0 HA HIS A 59 -3.973 -6.587 9.265 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -7.023 -6.587 9.126 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -6.022 -7.479 7.998 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -7.926 -8.297 11.022 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -4.514 -10.800 11.310 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -6.865 -10.373 12.193 1.00 0.00 H new ATOM 791 N LEU A 60 -3.720 -4.512 7.821 1.00 0.00 N ATOM 792 CA LEU A 60 -3.520 -3.630 6.678 1.00 0.00 C ATOM 793 C LEU A 60 -2.272 -4.029 5.911 1.00 0.00 C ATOM 794 O LEU A 60 -2.329 -4.330 4.717 1.00 0.00 O ATOM 795 CB LEU A 60 -3.392 -2.176 7.121 1.00 0.00 C ATOM 796 CG LEU A 60 -4.574 -1.638 7.908 1.00 0.00 C ATOM 797 CD1 LEU A 60 -4.476 -0.145 8.046 1.00 0.00 C ATOM 798 CD2 LEU A 60 -5.883 -2.046 7.261 1.00 0.00 C ATOM 0 H LEU A 60 -2.913 -4.590 8.440 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.392 -3.727 6.032 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.493 -2.075 7.730 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.250 -1.554 6.237 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.551 -2.072 8.908 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -5.331 0.225 8.612 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.555 0.112 8.569 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.471 0.312 7.057 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -6.715 -1.649 7.842 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.927 -1.649 6.247 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.949 -3.133 7.228 1.00 0.00 H new ATOM 810 N CYS A 61 -1.146 -4.018 6.608 1.00 0.00 N ATOM 811 CA CYS A 61 0.133 -4.363 6.013 1.00 0.00 C ATOM 812 C CYS A 61 0.893 -5.327 6.920 1.00 0.00 C ATOM 813 O CYS A 61 0.404 -5.598 8.037 1.00 0.00 O ATOM 814 CB CYS A 61 0.946 -3.085 5.765 1.00 0.00 C ATOM 815 SG CYS A 61 1.124 -2.025 7.236 1.00 0.00 S ATOM 816 OXT CYS A 61 1.961 -5.818 6.510 1.00 0.00 O ATOM 0 H CYS A 61 -1.094 -3.771 7.596 1.00 0.00 H new ATOM 0 HA CYS A 61 -0.034 -4.860 5.058 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.938 -3.361 5.406 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.468 -2.511 4.971 1.00 0.00 H new