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+ -132:sc= -0.163 (180deg=-0.822) USER MOD Single : A 6 SER OG : rot 180:sc= -0.291 USER MOD Single : A 9 LYS NZ :NH3+ 154:sc= -0.085 (180deg=-0.62) USER MOD Single : A 10 LYS NZ :NH3+ -139:sc= 1.21 (180deg=-0.22) 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 HD1:sc= -5.25! C(o=-5.2!,f=-2.8!) USER MOD Single : A 52 HIS : no HE2:sc= -0.0305 K(o=-0.031,f=-4.4!) USER MOD Single : A 56 LYS NZ :NH3+ -153:sc= -0.234 (180deg=-1.01) USER MOD Single : A 59 HIS : no HD1:sc= -0.0113 X(o=-0.011,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 37 N LYS A 4 -6.628 0.675 -2.800 1.00 0.00 N ATOM 38 CA LYS A 4 -7.918 1.261 -2.493 1.00 0.00 C ATOM 39 C LYS A 4 -7.688 2.762 -2.472 1.00 0.00 C ATOM 40 O LYS A 4 -8.573 3.584 -2.703 1.00 0.00 O ATOM 41 CB LYS A 4 -8.355 0.798 -1.104 1.00 0.00 C ATOM 42 CG LYS A 4 -9.783 1.180 -0.715 1.00 0.00 C ATOM 43 CD LYS A 4 -10.821 0.218 -1.278 1.00 0.00 C ATOM 44 CE LYS A 4 -11.225 0.580 -2.698 1.00 0.00 C ATOM 45 NZ LYS A 4 -11.797 1.951 -2.773 1.00 0.00 N ATOM 0 HA LYS A 4 -8.684 0.976 -3.214 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.258 -0.286 -1.052 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.670 1.215 -0.366 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.866 1.203 0.372 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.996 2.188 -1.072 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.421 -0.796 -1.263 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.703 0.222 -0.638 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.356 0.512 -3.353 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.957 -0.140 -3.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.683 1.928 -3.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.989 2.300 -1.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.119 2.585 -3.243 1.00 0.00 H new ATOM 59 N CYS A 5 -6.434 3.055 -2.187 1.00 0.00 N ATOM 60 CA CYS A 5 -5.891 4.377 -2.100 1.00 0.00 C ATOM 61 C CYS A 5 -4.974 4.645 -3.293 1.00 0.00 C ATOM 62 O CYS A 5 -3.751 4.644 -3.138 1.00 0.00 O ATOM 63 CB CYS A 5 -5.053 4.422 -0.845 1.00 0.00 C ATOM 64 SG CYS A 5 -5.926 3.956 0.694 1.00 0.00 S ATOM 0 H CYS A 5 -5.738 2.332 -2.002 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.691 5.117 -2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.199 3.758 -0.974 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.657 5.431 -0.728 1.00 0.00 H new ATOM 69 N SER A 6 -5.542 4.865 -4.475 1.00 0.00 N ATOM 70 CA SER A 6 -4.732 5.132 -5.661 1.00 0.00 C ATOM 71 C SER A 6 -4.023 6.477 -5.528 1.00 0.00 C ATOM 72 O SER A 6 -4.098 7.111 -4.487 1.00 0.00 O ATOM 73 CB SER A 6 -5.591 5.092 -6.930 1.00 0.00 C ATOM 74 OG SER A 6 -6.768 5.870 -6.787 1.00 0.00 O ATOM 0 H SER A 6 -6.549 4.864 -4.638 1.00 0.00 H new ATOM 0 HA SER A 6 -3.976 4.351 -5.744 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.010 5.461 -7.775 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.861 4.060 -7.155 1.00 0.00 H new ATOM 0 HG SER A 6 -7.292 5.825 -7.614 1.00 0.00 H new ATOM 80 N VAL A 7 -3.332 6.901 -6.577 1.00 0.00 N ATOM 81 CA VAL A 7 -2.604 8.170 -6.563 1.00 0.00 C ATOM 82 C VAL A 7 -3.463 9.321 -6.030 1.00 0.00 C ATOM 83 O VAL A 7 -3.109 9.975 -5.047 1.00 0.00 O ATOM 84 CB VAL A 7 -2.081 8.505 -7.979 1.00 0.00 C ATOM 85 CG1 VAL A 7 -3.180 8.384 -9.026 1.00 0.00 C ATOM 86 CG2 VAL A 7 -1.443 9.885 -8.020 1.00 0.00 C ATOM 0 H VAL A 7 -3.258 6.385 -7.454 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.759 8.052 -5.885 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.312 7.771 -8.221 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.775 8.627 -10.008 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.564 7.364 -9.034 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.989 9.074 -8.786 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.085 10.091 -9.029 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.181 10.636 -7.737 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.605 9.919 -7.324 1.00 0.00 H new ATOM 96 N LEU A 8 -4.580 9.558 -6.687 1.00 0.00 N ATOM 97 CA LEU A 8 -5.493 10.630 -6.295 1.00 0.00 C ATOM 98 C LEU A 8 -6.241 10.289 -5.003 1.00 0.00 C ATOM 99 O LEU A 8 -6.684 11.183 -4.288 1.00 0.00 O ATOM 100 CB LEU A 8 -6.491 10.947 -7.417 1.00 0.00 C ATOM 101 CG LEU A 8 -7.487 9.834 -7.764 1.00 0.00 C ATOM 102 CD1 LEU A 8 -8.728 10.413 -8.419 1.00 0.00 C ATOM 103 CD2 LEU A 8 -6.852 8.806 -8.685 1.00 0.00 C ATOM 0 H LEU A 8 -4.885 9.023 -7.500 1.00 0.00 H new ATOM 0 HA LEU A 8 -4.885 11.516 -6.111 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.054 11.837 -7.135 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.929 11.198 -8.316 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.773 9.341 -6.835 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.423 9.608 -8.658 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -9.207 11.114 -7.736 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.447 10.933 -9.335 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -7.578 8.027 -8.917 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.534 9.291 -9.608 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.987 8.361 -8.192 1.00 0.00 H new ATOM 115 N LYS A 9 -6.369 9.001 -4.694 1.00 0.00 N ATOM 116 CA LYS A 9 -7.046 8.582 -3.478 1.00 0.00 C ATOM 117 C LYS A 9 -6.116 8.704 -2.276 1.00 0.00 C ATOM 118 O LYS A 9 -6.571 8.811 -1.140 1.00 0.00 O ATOM 119 CB LYS A 9 -7.526 7.142 -3.601 1.00 0.00 C ATOM 120 CG LYS A 9 -8.667 6.942 -4.581 1.00 0.00 C ATOM 121 CD LYS A 9 -9.883 7.777 -4.205 1.00 0.00 C ATOM 122 CE LYS A 9 -11.141 7.244 -4.866 1.00 0.00 C ATOM 123 NZ LYS A 9 -11.474 5.877 -4.380 1.00 0.00 N ATOM 0 H LYS A 9 -6.014 8.236 -5.268 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.906 9.235 -3.332 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.687 6.517 -3.907 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.842 6.792 -2.618 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.337 7.211 -5.584 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.943 5.888 -4.608 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.009 7.774 -3.122 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.723 8.813 -4.504 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.974 7.917 -4.662 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.005 7.224 -5.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.497 5.714 -4.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.956 5.173 -4.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.202 5.788 -3.380 1.00 0.00 H new ATOM 137 N LYS A 10 -4.809 8.687 -2.534 1.00 0.00 N ATOM 138 CA LYS A 10 -3.816 8.801 -1.470 1.00 0.00 C ATOM 139 C LYS A 10 -3.805 10.224 -0.933 1.00 0.00 C ATOM 140 O LYS A 10 -3.427 10.484 0.210 1.00 0.00 O ATOM 141 CB LYS A 10 -2.418 8.399 -1.964 1.00 0.00 C ATOM 142 CG LYS A 10 -1.403 8.352 -0.834 1.00 0.00 C ATOM 143 CD LYS A 10 -0.069 7.780 -1.264 1.00 0.00 C ATOM 144 CE LYS A 10 0.877 7.682 -0.071 1.00 0.00 C ATOM 145 NZ LYS A 10 2.191 7.085 -0.432 1.00 0.00 N ATOM 0 H LYS A 10 -4.415 8.595 -3.470 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.089 8.115 -0.668 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.471 7.422 -2.444 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.084 9.108 -2.721 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.252 9.359 -0.445 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.804 7.752 -0.017 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.214 6.793 -1.703 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.373 8.411 -2.036 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.036 8.677 0.345 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.411 7.081 0.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.493 6.432 0.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.102 6.565 -1.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.898 7.840 -0.539 1.00 0.00 H new ATOM 159 N VAL A 11 -4.266 11.140 -1.761 1.00 0.00 N ATOM 160 CA VAL A 11 -4.361 12.530 -1.378 1.00 0.00 C ATOM 161 C VAL A 11 -5.557 12.689 -0.445 1.00 0.00 C ATOM 162 O VAL A 11 -5.625 13.610 0.374 1.00 0.00 O ATOM 163 CB VAL A 11 -4.519 13.423 -2.640 1.00 0.00 C ATOM 164 CG1 VAL A 11 -5.954 13.896 -2.842 1.00 0.00 C ATOM 165 CG2 VAL A 11 -3.574 14.602 -2.583 1.00 0.00 C ATOM 0 H VAL A 11 -4.582 10.942 -2.710 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.453 12.843 -0.863 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.262 12.805 -3.500 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.010 14.516 -3.737 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.609 13.032 -2.957 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.270 14.478 -1.977 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.701 15.214 -3.476 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.792 15.201 -1.699 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.546 14.242 -2.533 1.00 0.00 H new ATOM 175 N ALA A 12 -6.504 11.775 -0.607 1.00 0.00 N ATOM 176 CA ALA A 12 -7.733 11.775 0.170 1.00 0.00 C ATOM 177 C ALA A 12 -7.710 10.828 1.375 1.00 0.00 C ATOM 178 O ALA A 12 -8.566 10.955 2.244 1.00 0.00 O ATOM 179 CB ALA A 12 -8.909 11.431 -0.724 1.00 0.00 C ATOM 0 H ALA A 12 -6.440 11.013 -1.282 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.834 12.783 0.573 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -9.826 11.433 -0.135 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.988 12.170 -1.521 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -8.759 10.443 -1.159 1.00 0.00 H new ATOM 185 N CYS A 13 -6.767 9.877 1.454 1.00 0.00 N ATOM 186 CA CYS A 13 -6.747 8.963 2.612 1.00 0.00 C ATOM 187 C CYS A 13 -6.439 9.717 3.877 1.00 0.00 C ATOM 188 O CYS A 13 -6.950 9.387 4.938 1.00 0.00 O ATOM 189 CB CYS A 13 -5.728 7.830 2.495 1.00 0.00 C ATOM 190 SG CYS A 13 -4.053 8.368 2.028 1.00 0.00 S ATOM 0 H CYS A 13 -6.034 9.721 0.762 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.744 8.522 2.636 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.675 7.306 3.449 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.085 7.112 1.756 1.00 0.00 H new ATOM 195 N ALA A 14 -5.596 10.731 3.753 1.00 0.00 N ATOM 196 CA ALA A 14 -5.214 11.538 4.890 1.00 0.00 C ATOM 197 C ALA A 14 -6.430 12.227 5.473 1.00 0.00 C ATOM 198 O ALA A 14 -6.483 12.491 6.666 1.00 0.00 O ATOM 199 CB ALA A 14 -4.152 12.550 4.489 1.00 0.00 C ATOM 0 H ALA A 14 -5.165 11.011 2.872 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.789 10.890 5.657 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.875 13.150 5.356 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.273 12.026 4.115 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.546 13.201 3.708 1.00 0.00 H new ATOM 205 N ALA A 15 -7.414 12.481 4.617 1.00 0.00 N ATOM 206 CA ALA A 15 -8.659 13.102 5.026 1.00 0.00 C ATOM 207 C ALA A 15 -9.674 12.026 5.409 1.00 0.00 C ATOM 208 O ALA A 15 -10.507 12.224 6.295 1.00 0.00 O ATOM 209 CB ALA A 15 -9.208 13.971 3.913 1.00 0.00 C ATOM 0 H ALA A 15 -7.367 12.261 3.622 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.469 13.735 5.893 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.142 14.429 4.237 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.486 14.751 3.671 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.391 13.359 3.030 1.00 0.00 H new ATOM 215 N ALA A 16 -9.584 10.877 4.733 1.00 0.00 N ATOM 216 CA ALA A 16 -10.471 9.744 4.992 1.00 0.00 C ATOM 217 C ALA A 16 -10.243 9.215 6.392 1.00 0.00 C ATOM 218 O ALA A 16 -11.182 9.098 7.174 1.00 0.00 O ATOM 219 CB ALA A 16 -10.264 8.638 3.964 1.00 0.00 C ATOM 0 H ALA A 16 -8.899 10.708 3.996 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.501 10.090 4.908 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -10.937 7.808 4.182 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -10.475 9.024 2.967 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -9.232 8.289 4.008 1.00 0.00 H new ATOM 225 N ILE A 17 -8.993 8.905 6.712 1.00 0.00 N ATOM 226 CA ILE A 17 -8.684 8.408 8.022 1.00 0.00 C ATOM 227 C ILE A 17 -8.703 9.537 9.053 1.00 0.00 C ATOM 228 O ILE A 17 -8.970 9.303 10.230 1.00 0.00 O ATOM 229 CB ILE A 17 -7.359 7.593 8.056 1.00 0.00 C ATOM 230 CG1 ILE A 17 -7.131 7.078 9.444 1.00 0.00 C ATOM 231 CG2 ILE A 17 -6.115 8.355 7.639 1.00 0.00 C ATOM 232 CD1 ILE A 17 -6.332 8.033 10.292 1.00 0.00 C ATOM 0 H ILE A 17 -8.195 8.992 6.083 1.00 0.00 H new ATOM 0 HA ILE A 17 -9.469 7.702 8.295 1.00 0.00 H new ATOM 0 HB ILE A 17 -7.499 6.799 7.323 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.093 6.892 9.921 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.611 6.122 9.392 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.248 7.697 7.698 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.232 8.710 6.615 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -5.970 9.206 8.304 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.197 7.610 11.287 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.358 8.199 9.833 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.863 8.982 10.370 1.00 0.00 H new ATOM 244 N ALA A 18 -8.447 10.755 8.602 1.00 0.00 N ATOM 245 CA ALA A 18 -8.460 11.924 9.491 1.00 0.00 C ATOM 246 C ALA A 18 -9.737 11.977 10.309 1.00 0.00 C ATOM 247 O ALA A 18 -9.705 12.292 11.498 1.00 0.00 O ATOM 248 CB ALA A 18 -8.322 13.222 8.716 1.00 0.00 C ATOM 0 H ALA A 18 -8.227 10.968 7.629 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.604 11.815 10.157 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.336 14.063 9.409 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.380 13.220 8.167 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.151 13.317 8.014 1.00 0.00 H new ATOM 254 N GLY A 19 -10.862 11.664 9.675 1.00 0.00 N ATOM 255 CA GLY A 19 -12.134 11.678 10.377 1.00 0.00 C ATOM 256 C GLY A 19 -12.218 10.594 11.439 1.00 0.00 C ATOM 257 O GLY A 19 -13.004 10.700 12.383 1.00 0.00 O ATOM 0 H GLY A 19 -10.917 11.402 8.691 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -12.278 12.653 10.843 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.944 11.545 9.660 1.00 0.00 H new ATOM 261 N ALA A 20 -11.398 9.557 11.287 1.00 0.00 N ATOM 262 CA ALA A 20 -11.362 8.452 12.229 1.00 0.00 C ATOM 263 C ALA A 20 -10.476 8.776 13.414 1.00 0.00 C ATOM 264 O ALA A 20 -10.834 8.492 14.558 1.00 0.00 O ATOM 265 CB ALA A 20 -10.885 7.192 11.542 1.00 0.00 C ATOM 0 H ALA A 20 -10.744 9.463 10.510 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.374 8.288 12.599 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.863 6.372 12.260 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.564 6.942 10.727 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.883 7.352 11.143 1.00 0.00 H new ATOM 271 N VAL A 21 -9.331 9.395 13.159 1.00 0.00 N ATOM 272 CA VAL A 21 -8.457 9.773 14.257 1.00 0.00 C ATOM 273 C VAL A 21 -9.141 10.869 15.037 1.00 0.00 C ATOM 274 O VAL A 21 -9.119 10.877 16.251 1.00 0.00 O ATOM 275 CB VAL A 21 -7.067 10.260 13.830 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.307 9.183 13.084 1.00 0.00 C ATOM 277 CG2 VAL A 21 -7.132 11.543 13.037 1.00 0.00 C ATOM 0 H VAL A 21 -8.994 9.640 12.228 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.287 8.874 14.850 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.514 10.481 14.743 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.326 9.562 12.796 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.185 8.312 13.728 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.862 8.899 12.190 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.124 11.849 12.757 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.727 11.385 12.137 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.592 12.323 13.644 1.00 0.00 H new ATOM 287 N ALA A 22 -9.781 11.767 14.302 1.00 0.00 N ATOM 288 CA ALA A 22 -10.536 12.869 14.882 1.00 0.00 C ATOM 289 C ALA A 22 -11.660 12.317 15.746 1.00 0.00 C ATOM 290 O ALA A 22 -12.144 12.984 16.661 1.00 0.00 O ATOM 291 CB ALA A 22 -11.109 13.753 13.783 1.00 0.00 C ATOM 0 H ALA A 22 -9.791 11.752 13.282 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.869 13.471 15.499 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.671 14.573 14.231 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.296 14.157 13.180 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.771 13.163 13.150 1.00 0.00 H new ATOM 297 N ALA A 23 -12.061 11.079 15.450 1.00 0.00 N ATOM 298 CA ALA A 23 -13.109 10.416 16.200 1.00 0.00 C ATOM 299 C ALA A 23 -12.565 9.899 17.529 1.00 0.00 C ATOM 300 O ALA A 23 -13.294 9.831 18.517 1.00 0.00 O ATOM 301 CB ALA A 23 -13.715 9.278 15.386 1.00 0.00 C ATOM 0 H ALA A 23 -11.669 10.521 14.692 1.00 0.00 H new ATOM 0 HA ALA A 23 -13.896 11.140 16.408 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -14.500 8.793 15.967 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -14.139 9.676 14.464 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.940 8.550 15.145 1.00 0.00 H new ATOM 307 N CYS A 24 -11.284 9.524 17.553 1.00 0.00 N ATOM 308 CA CYS A 24 -10.677 9.011 18.775 1.00 0.00 C ATOM 309 C CYS A 24 -9.856 10.085 19.503 1.00 0.00 C ATOM 310 O CYS A 24 -9.969 10.234 20.718 1.00 0.00 O ATOM 311 CB CYS A 24 -9.803 7.798 18.461 1.00 0.00 C ATOM 312 SG CYS A 24 -9.411 6.777 19.915 1.00 0.00 S ATOM 0 H CYS A 24 -10.657 9.566 16.750 1.00 0.00 H new ATOM 0 HA CYS A 24 -11.485 8.710 19.442 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -10.310 7.179 17.720 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -8.873 8.140 18.008 1.00 0.00 H new ATOM 317 N GLY A 25 -9.029 10.829 18.765 1.00 0.00 N ATOM 318 CA GLY A 25 -8.214 11.861 19.372 1.00 0.00 C ATOM 319 C GLY A 25 -6.776 11.817 18.889 1.00 0.00 C ATOM 320 O GLY A 25 -5.844 11.905 19.690 1.00 0.00 O ATOM 0 H GLY A 25 -8.913 10.731 17.756 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.641 12.838 19.146 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.235 11.747 20.456 1.00 0.00 H new ATOM 324 N GLY A 26 -6.590 11.672 17.581 1.00 0.00 N ATOM 325 CA GLY A 26 -5.248 11.608 17.023 1.00 0.00 C ATOM 326 C GLY A 26 -4.966 10.258 16.394 1.00 0.00 C ATOM 327 O GLY A 26 -5.851 9.403 16.365 1.00 0.00 O ATOM 0 H GLY A 26 -7.343 11.598 16.897 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.128 12.391 16.274 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.518 11.803 17.808 1.00 0.00 H new ATOM 331 N ILE A 27 -3.743 10.070 15.884 1.00 0.00 N ATOM 332 CA ILE A 27 -3.346 8.810 15.243 1.00 0.00 C ATOM 333 C ILE A 27 -3.274 7.640 16.254 1.00 0.00 C ATOM 334 O ILE A 27 -2.223 7.046 16.513 1.00 0.00 O ATOM 335 CB ILE A 27 -2.007 8.968 14.459 1.00 0.00 C ATOM 336 CG1 ILE A 27 -2.234 9.850 13.238 1.00 0.00 C ATOM 337 CG2 ILE A 27 -1.458 7.625 13.983 1.00 0.00 C ATOM 338 CD1 ILE A 27 -2.994 9.130 12.137 1.00 0.00 C ATOM 0 H ILE A 27 -3.008 10.777 15.903 1.00 0.00 H new ATOM 0 HA ILE A 27 -4.125 8.560 14.523 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.284 9.416 15.140 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.787 10.741 13.535 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.272 10.186 12.852 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.525 7.784 13.442 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.273 6.982 14.843 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.183 7.149 13.323 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.130 9.802 11.289 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -2.430 8.253 11.819 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.969 8.817 12.512 1.00 0.00 H new ATOM 350 N ASP A 28 -4.433 7.265 16.764 1.00 0.00 N ATOM 351 CA ASP A 28 -4.548 6.120 17.636 1.00 0.00 C ATOM 352 C ASP A 28 -4.843 5.024 16.656 1.00 0.00 C ATOM 353 O ASP A 28 -5.996 4.760 16.339 1.00 0.00 O ATOM 354 CB ASP A 28 -5.686 6.293 18.642 1.00 0.00 C ATOM 355 CG ASP A 28 -5.598 5.333 19.804 1.00 0.00 C ATOM 356 OD1 ASP A 28 -4.726 4.450 19.787 1.00 0.00 O ATOM 357 OD2 ASP A 28 -6.417 5.459 20.733 1.00 0.00 O ATOM 0 H ASP A 28 -5.315 7.746 16.584 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.666 5.940 18.250 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -5.676 7.315 19.021 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.639 6.151 18.132 1.00 0.00 H new ATOM 362 N LEU A 29 -3.781 4.481 16.093 1.00 0.00 N ATOM 363 CA LEU A 29 -3.867 3.506 15.036 1.00 0.00 C ATOM 364 C LEU A 29 -4.831 2.338 15.354 1.00 0.00 C ATOM 365 O LEU A 29 -5.622 1.971 14.484 1.00 0.00 O ATOM 366 CB LEU A 29 -2.426 3.160 14.607 1.00 0.00 C ATOM 367 CG LEU A 29 -2.142 1.864 13.875 1.00 0.00 C ATOM 368 CD1 LEU A 29 -1.243 2.167 12.687 1.00 0.00 C ATOM 369 CD2 LEU A 29 -1.434 0.898 14.790 1.00 0.00 C ATOM 0 H LEU A 29 -2.825 4.711 16.364 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.362 3.910 14.153 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.073 3.974 13.974 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.810 3.166 15.506 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.080 1.420 13.543 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.028 1.244 12.148 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.745 2.868 12.020 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.310 2.607 13.040 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.234 -0.030 14.255 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.492 1.335 15.122 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.063 0.690 15.656 1.00 0.00 H new ATOM 381 N PRO A 30 -4.865 1.771 16.592 1.00 0.00 N ATOM 382 CA PRO A 30 -5.834 0.714 16.924 1.00 0.00 C ATOM 383 C PRO A 30 -7.242 1.273 17.156 1.00 0.00 C ATOM 384 O PRO A 30 -8.180 0.525 17.428 1.00 0.00 O ATOM 385 CB PRO A 30 -5.303 0.135 18.231 1.00 0.00 C ATOM 386 CG PRO A 30 -4.552 1.250 18.874 1.00 0.00 C ATOM 387 CD PRO A 30 -4.027 2.124 17.762 1.00 0.00 C ATOM 0 HA PRO A 30 -5.925 -0.012 16.116 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -6.117 -0.211 18.868 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -4.655 -0.722 18.048 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -5.201 1.820 19.539 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.733 0.864 19.481 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.117 3.181 18.011 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -2.972 1.931 17.568 1.00 0.00 H new ATOM 395 N CYS A 31 -7.369 2.595 17.090 1.00 0.00 N ATOM 396 CA CYS A 31 -8.640 3.265 17.331 1.00 0.00 C ATOM 397 C CYS A 31 -9.295 3.776 16.041 1.00 0.00 C ATOM 398 O CYS A 31 -10.494 3.592 15.836 1.00 0.00 O ATOM 399 CB CYS A 31 -8.422 4.453 18.265 1.00 0.00 C ATOM 400 SG CYS A 31 -9.851 4.892 19.302 1.00 0.00 S ATOM 0 H CYS A 31 -6.599 3.227 16.870 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.306 2.527 17.778 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.575 4.234 18.915 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.147 5.321 17.666 1.00 0.00 H new ATOM 405 N VAL A 32 -8.520 4.454 15.186 1.00 0.00 N ATOM 406 CA VAL A 32 -9.070 5.022 13.940 1.00 0.00 C ATOM 407 C VAL A 32 -9.579 3.929 13.016 1.00 0.00 C ATOM 408 O VAL A 32 -10.438 4.177 12.178 1.00 0.00 O ATOM 409 CB VAL A 32 -8.045 5.929 13.201 1.00 0.00 C ATOM 410 CG1 VAL A 32 -6.985 6.381 14.172 1.00 0.00 C ATOM 411 CG2 VAL A 32 -7.456 5.276 11.968 1.00 0.00 C ATOM 0 H VAL A 32 -7.524 4.623 15.327 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.912 5.652 14.229 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.576 6.804 12.827 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.266 7.017 13.656 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.450 6.943 14.982 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.472 5.511 14.581 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -6.749 5.959 11.497 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.940 4.359 12.253 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -8.255 5.039 11.265 1.00 0.00 H new ATOM 421 N LEU A 33 -9.073 2.714 13.185 1.00 0.00 N ATOM 422 CA LEU A 33 -9.503 1.606 12.364 1.00 0.00 C ATOM 423 C LEU A 33 -10.913 1.144 12.729 1.00 0.00 C ATOM 424 O LEU A 33 -11.341 0.064 12.331 1.00 0.00 O ATOM 425 CB LEU A 33 -8.536 0.448 12.487 1.00 0.00 C ATOM 426 CG LEU A 33 -8.205 -0.228 11.165 1.00 0.00 C ATOM 427 CD1 LEU A 33 -7.002 0.431 10.504 1.00 0.00 C ATOM 428 CD2 LEU A 33 -7.964 -1.696 11.387 1.00 0.00 C ATOM 0 H LEU A 33 -8.367 2.478 13.883 1.00 0.00 H new ATOM 0 HA LEU A 33 -9.519 1.955 11.332 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.612 0.807 12.941 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -8.958 -0.293 13.166 1.00 0.00 H new ATOM 0 HG LEU A 33 -9.054 -0.114 10.490 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.785 -0.070 9.561 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.221 1.482 10.315 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.137 0.354 11.163 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.728 -2.174 10.436 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.130 -1.828 12.077 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -8.859 -2.152 11.809 1.00 0.00 H new ATOM 440 N ALA A 34 -11.634 1.977 13.461 1.00 0.00 N ATOM 441 CA ALA A 34 -12.999 1.675 13.839 1.00 0.00 C ATOM 442 C ALA A 34 -13.929 2.472 12.948 1.00 0.00 C ATOM 443 O ALA A 34 -14.853 1.933 12.341 1.00 0.00 O ATOM 444 CB ALA A 34 -13.248 2.009 15.299 1.00 0.00 C ATOM 0 H ALA A 34 -11.291 2.873 13.806 1.00 0.00 H new ATOM 0 HA ALA A 34 -13.183 0.608 13.713 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -14.281 1.772 15.555 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -12.575 1.424 15.926 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -13.067 3.071 15.465 1.00 0.00 H new ATOM 450 N ALA A 35 -13.650 3.764 12.855 1.00 0.00 N ATOM 451 CA ALA A 35 -14.428 4.665 12.019 1.00 0.00 C ATOM 452 C ALA A 35 -13.890 4.655 10.598 1.00 0.00 C ATOM 453 O ALA A 35 -14.646 4.740 9.632 1.00 0.00 O ATOM 454 CB ALA A 35 -14.395 6.073 12.579 1.00 0.00 C ATOM 0 H ALA A 35 -12.883 4.215 13.354 1.00 0.00 H new ATOM 0 HA ALA A 35 -15.462 4.321 12.009 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -14.982 6.733 11.940 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -14.814 6.074 13.585 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -13.364 6.426 12.615 1.00 0.00 H new ATOM 460 N LEU A 36 -12.568 4.537 10.476 1.00 0.00 N ATOM 461 CA LEU A 36 -11.924 4.498 9.173 1.00 0.00 C ATOM 462 C LEU A 36 -12.158 3.165 8.505 1.00 0.00 C ATOM 463 O LEU A 36 -12.012 3.022 7.295 1.00 0.00 O ATOM 464 CB LEU A 36 -10.413 4.668 9.289 1.00 0.00 C ATOM 465 CG LEU A 36 -9.687 4.294 8.008 1.00 0.00 C ATOM 466 CD1 LEU A 36 -9.941 5.340 6.971 1.00 0.00 C ATOM 467 CD2 LEU A 36 -8.213 4.093 8.207 1.00 0.00 C ATOM 0 H LEU A 36 -11.927 4.467 11.266 1.00 0.00 H new ATOM 0 HA LEU A 36 -12.354 5.314 8.593 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.185 5.703 9.543 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -10.043 4.050 10.107 1.00 0.00 H new ATOM 0 HG LEU A 36 -10.082 3.334 7.675 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.421 5.074 6.051 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -11.011 5.407 6.777 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -9.576 6.303 7.328 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -7.750 3.828 7.256 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.768 5.014 8.583 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -8.049 3.291 8.927 1.00 0.00 H new ATOM 479 N LYS A 37 -12.466 2.175 9.304 1.00 0.00 N ATOM 480 CA LYS A 37 -12.652 0.833 8.787 1.00 0.00 C ATOM 481 C LYS A 37 -13.706 0.793 7.674 1.00 0.00 C ATOM 482 O LYS A 37 -13.677 -0.084 6.807 1.00 0.00 O ATOM 483 CB LYS A 37 -13.025 -0.112 9.936 1.00 0.00 C ATOM 484 CG LYS A 37 -13.500 -1.493 9.516 1.00 0.00 C ATOM 485 CD LYS A 37 -12.379 -2.356 8.958 1.00 0.00 C ATOM 486 CE LYS A 37 -12.876 -3.770 8.715 1.00 0.00 C ATOM 487 NZ LYS A 37 -11.864 -4.630 8.041 1.00 0.00 N ATOM 0 H LYS A 37 -12.594 2.267 10.312 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.713 0.502 8.343 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.157 -0.227 10.586 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.808 0.358 10.531 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -13.947 -1.995 10.374 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -14.282 -1.390 8.764 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.010 -1.927 8.026 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.541 -2.372 9.655 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.153 -4.221 9.668 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.779 -3.733 8.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.256 -5.583 7.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.617 -4.218 7.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.011 -4.691 8.633 1.00 0.00 H new ATOM 501 N ALA A 38 -14.613 1.768 7.686 1.00 0.00 N ATOM 502 CA ALA A 38 -15.656 1.866 6.669 1.00 0.00 C ATOM 503 C ALA A 38 -15.077 2.294 5.319 1.00 0.00 C ATOM 504 O ALA A 38 -15.801 2.397 4.328 1.00 0.00 O ATOM 505 CB ALA A 38 -16.738 2.842 7.108 1.00 0.00 C ATOM 0 H ALA A 38 -14.646 2.503 8.392 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.098 0.877 6.550 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -17.507 2.903 6.338 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.184 2.495 8.040 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.299 3.828 7.260 1.00 0.00 H new ATOM 511 N ALA A 39 -13.766 2.534 5.289 1.00 0.00 N ATOM 512 CA ALA A 39 -13.069 2.941 4.071 1.00 0.00 C ATOM 513 C ALA A 39 -12.622 1.731 3.276 1.00 0.00 C ATOM 514 O ALA A 39 -11.779 1.843 2.383 1.00 0.00 O ATOM 515 CB ALA A 39 -11.861 3.809 4.414 1.00 0.00 C ATOM 0 H ALA A 39 -13.160 2.452 6.105 1.00 0.00 H new ATOM 0 HA ALA A 39 -13.763 3.521 3.463 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.353 4.104 3.496 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -12.193 4.700 4.947 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -11.174 3.244 5.044 1.00 0.00 H new ATOM 521 N GLU A 40 -13.192 0.588 3.637 1.00 0.00 N ATOM 522 CA GLU A 40 -12.890 -0.704 3.019 1.00 0.00 C ATOM 523 C GLU A 40 -11.420 -1.063 3.225 1.00 0.00 C ATOM 524 O GLU A 40 -11.081 -1.872 4.088 1.00 0.00 O ATOM 525 CB GLU A 40 -13.244 -0.717 1.525 1.00 0.00 C ATOM 526 CG GLU A 40 -13.106 -2.091 0.886 1.00 0.00 C ATOM 527 CD GLU A 40 -13.476 -2.098 -0.577 1.00 0.00 C ATOM 528 OE1 GLU A 40 -14.625 -1.738 -0.898 1.00 0.00 O ATOM 529 OE2 GLU A 40 -12.619 -2.466 -1.403 1.00 0.00 O ATOM 0 H GLU A 40 -13.889 0.528 4.379 1.00 0.00 H new ATOM 0 HA GLU A 40 -13.509 -1.456 3.508 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -14.268 -0.366 1.398 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -12.599 -0.013 1.000 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -12.078 -2.436 0.997 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -13.740 -2.799 1.419 1.00 0.00 H new ATOM 536 N GLY A 41 -10.549 -0.448 2.443 1.00 0.00 N ATOM 537 CA GLY A 41 -9.145 -0.711 2.571 1.00 0.00 C ATOM 538 C GLY A 41 -8.283 0.500 2.298 1.00 0.00 C ATOM 539 O GLY A 41 -7.209 0.369 1.713 1.00 0.00 O ATOM 0 H GLY A 41 -10.796 0.230 1.722 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.941 -1.074 3.578 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.867 -1.509 1.882 1.00 0.00 H new ATOM 543 N CYS A 42 -8.690 1.689 2.756 1.00 0.00 N ATOM 544 CA CYS A 42 -7.847 2.849 2.548 1.00 0.00 C ATOM 545 C CYS A 42 -7.107 3.101 3.823 1.00 0.00 C ATOM 546 O CYS A 42 -6.356 4.067 3.973 1.00 0.00 O ATOM 547 CB CYS A 42 -8.592 4.098 2.083 1.00 0.00 C ATOM 548 SG CYS A 42 -7.730 4.908 0.685 1.00 0.00 S ATOM 0 H CYS A 42 -9.564 1.862 3.253 1.00 0.00 H new ATOM 0 HA CYS A 42 -7.165 2.628 1.727 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.604 3.829 1.781 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.682 4.800 2.912 1.00 0.00 H new ATOM 553 N ALA A 43 -7.288 2.157 4.725 1.00 0.00 N ATOM 554 CA ALA A 43 -6.612 2.168 5.983 1.00 0.00 C ATOM 555 C ALA A 43 -5.162 1.828 5.706 1.00 0.00 C ATOM 556 O ALA A 43 -4.263 2.209 6.446 1.00 0.00 O ATOM 557 CB ALA A 43 -7.261 1.172 6.912 1.00 0.00 C ATOM 0 H ALA A 43 -7.914 1.362 4.594 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.671 3.141 6.471 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.745 1.180 7.872 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.307 1.440 7.060 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.200 0.175 6.476 1.00 0.00 H new ATOM 563 N SER A 44 -4.964 1.144 4.575 1.00 0.00 N ATOM 564 CA SER A 44 -3.650 0.771 4.087 1.00 0.00 C ATOM 565 C SER A 44 -2.822 2.042 3.873 1.00 0.00 C ATOM 566 O SER A 44 -1.594 2.021 3.910 1.00 0.00 O ATOM 567 CB SER A 44 -3.802 -0.023 2.775 1.00 0.00 C ATOM 568 OG SER A 44 -2.543 -0.423 2.258 1.00 0.00 O ATOM 0 H SER A 44 -5.726 0.834 3.972 1.00 0.00 H new ATOM 0 HA SER A 44 -3.137 0.139 4.811 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.420 -0.903 2.951 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.321 0.588 2.037 1.00 0.00 H new ATOM 0 HG SER A 44 -2.675 -0.925 1.427 1.00 0.00 H new ATOM 574 N CYS A 45 -3.528 3.161 3.695 1.00 0.00 N ATOM 575 CA CYS A 45 -2.898 4.465 3.527 1.00 0.00 C ATOM 576 C CYS A 45 -2.582 5.020 4.907 1.00 0.00 C ATOM 577 O CYS A 45 -1.486 5.517 5.163 1.00 0.00 O ATOM 578 CB CYS A 45 -3.839 5.418 2.788 1.00 0.00 C ATOM 579 SG CYS A 45 -3.001 6.652 1.746 1.00 0.00 S ATOM 0 H CYS A 45 -4.547 3.185 3.664 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.985 4.363 2.940 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.512 4.831 2.163 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -4.456 5.939 3.520 1.00 0.00 H new ATOM 584 N PHE A 46 -3.563 4.881 5.803 1.00 0.00 N ATOM 585 CA PHE A 46 -3.437 5.308 7.191 1.00 0.00 C ATOM 586 C PHE A 46 -2.227 4.636 7.818 1.00 0.00 C ATOM 587 O PHE A 46 -1.255 5.294 8.155 1.00 0.00 O ATOM 588 CB PHE A 46 -4.733 4.957 7.948 1.00 0.00 C ATOM 589 CG PHE A 46 -4.597 4.713 9.428 1.00 0.00 C ATOM 590 CD1 PHE A 46 -4.376 5.737 10.344 1.00 0.00 C ATOM 591 CD2 PHE A 46 -4.723 3.432 9.913 1.00 0.00 C ATOM 592 CE1 PHE A 46 -4.286 5.486 11.657 1.00 0.00 C ATOM 593 CE2 PHE A 46 -4.631 3.172 11.247 1.00 0.00 C ATOM 594 CZ PHE A 46 -4.419 4.199 12.129 1.00 0.00 C ATOM 0 H PHE A 46 -4.468 4.467 5.581 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.290 6.387 7.245 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.446 5.768 7.799 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.164 4.066 7.493 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -4.275 6.752 9.990 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -4.898 2.619 9.224 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.108 6.296 12.348 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.725 2.159 11.609 1.00 0.00 H new ATOM 0 HZ PHE A 46 -4.357 4.000 13.189 1.00 0.00 H new ATOM 604 N CYS A 47 -2.272 3.321 7.951 1.00 0.00 N ATOM 605 CA CYS A 47 -1.151 2.602 8.525 1.00 0.00 C ATOM 606 C CYS A 47 -0.122 2.224 7.455 1.00 0.00 C ATOM 607 O CYS A 47 0.259 1.061 7.328 1.00 0.00 O ATOM 608 CB CYS A 47 -1.624 1.352 9.252 1.00 0.00 C ATOM 609 SG CYS A 47 -0.289 0.502 10.144 1.00 0.00 S ATOM 0 H CYS A 47 -3.061 2.738 7.673 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.671 3.268 9.242 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -2.409 1.624 9.957 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -2.067 0.665 8.531 1.00 0.00 H new ATOM 614 N GLU A 48 0.340 3.206 6.694 1.00 0.00 N ATOM 615 CA GLU A 48 1.335 2.953 5.659 1.00 0.00 C ATOM 616 C GLU A 48 2.720 3.291 6.195 1.00 0.00 C ATOM 617 O GLU A 48 3.603 2.432 6.262 1.00 0.00 O ATOM 618 CB GLU A 48 1.029 3.775 4.399 1.00 0.00 C ATOM 619 CG GLU A 48 1.989 3.527 3.245 1.00 0.00 C ATOM 620 CD GLU A 48 1.597 4.277 1.991 1.00 0.00 C ATOM 621 OE1 GLU A 48 0.502 4.019 1.459 1.00 0.00 O ATOM 622 OE2 GLU A 48 2.387 5.126 1.534 1.00 0.00 O ATOM 0 H GLU A 48 0.045 4.179 6.772 1.00 0.00 H new ATOM 0 HA GLU A 48 1.304 1.898 5.386 1.00 0.00 H new ATOM 0 HB2 GLU A 48 0.015 3.549 4.069 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.052 4.834 4.655 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.994 3.825 3.543 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.024 2.459 3.029 1.00 0.00 H new ATOM 629 N ASP A 49 2.893 4.547 6.596 1.00 0.00 N ATOM 630 CA ASP A 49 4.161 5.012 7.147 1.00 0.00 C ATOM 631 C ASP A 49 4.346 4.485 8.566 1.00 0.00 C ATOM 632 O ASP A 49 5.467 4.320 9.042 1.00 0.00 O ATOM 633 CB ASP A 49 4.207 6.544 7.143 1.00 0.00 C ATOM 634 CG ASP A 49 5.524 7.091 7.640 1.00 0.00 C ATOM 635 OD1 ASP A 49 6.568 6.759 7.044 1.00 0.00 O ATOM 636 OD2 ASP A 49 5.514 7.866 8.617 1.00 0.00 O ATOM 0 H ASP A 49 2.168 5.263 6.549 1.00 0.00 H new ATOM 0 HA ASP A 49 4.972 4.633 6.525 1.00 0.00 H new ATOM 0 HB2 ASP A 49 4.027 6.906 6.131 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.400 6.929 7.767 1.00 0.00 H new ATOM 641 N HIS A 50 3.232 4.217 9.235 1.00 0.00 N ATOM 642 CA HIS A 50 3.261 3.704 10.600 1.00 0.00 C ATOM 643 C HIS A 50 2.771 2.263 10.664 1.00 0.00 C ATOM 644 O HIS A 50 2.042 1.891 11.584 1.00 0.00 O ATOM 645 CB HIS A 50 2.449 4.575 11.593 1.00 0.00 C ATOM 646 CG HIS A 50 1.360 5.438 11.002 1.00 0.00 C ATOM 647 ND1 HIS A 50 0.170 5.700 11.656 1.00 0.00 N ATOM 648 CD2 HIS A 50 1.315 6.162 9.857 1.00 0.00 C ATOM 649 CE1 HIS A 50 -0.549 6.542 10.937 1.00 0.00 C ATOM 650 NE2 HIS A 50 0.122 6.841 9.842 1.00 0.00 N ATOM 0 H HIS A 50 2.295 4.347 8.854 1.00 0.00 H new ATOM 0 HA HIS A 50 4.306 3.743 10.906 1.00 0.00 H new ATOM 0 HB2 HIS A 50 1.997 3.915 12.333 1.00 0.00 H new ATOM 0 HB3 HIS A 50 3.145 5.223 12.126 1.00 0.00 H new ATOM 0 HD2 HIS A 50 2.079 6.198 9.095 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -1.524 6.923 11.202 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -0.193 7.472 9.106 1.00 0.00 H new ATOM 659 N CYS A 51 3.190 1.449 9.703 1.00 0.00 N ATOM 660 CA CYS A 51 2.806 0.034 9.683 1.00 0.00 C ATOM 661 C CYS A 51 3.569 -0.737 10.761 1.00 0.00 C ATOM 662 O CYS A 51 4.613 -1.336 10.492 1.00 0.00 O ATOM 663 CB CYS A 51 3.060 -0.598 8.309 1.00 0.00 C ATOM 664 SG CYS A 51 2.742 -2.398 8.261 1.00 0.00 S ATOM 0 H CYS A 51 3.791 1.737 8.931 1.00 0.00 H new ATOM 0 HA CYS A 51 1.737 -0.022 9.888 1.00 0.00 H new ATOM 0 HB2 CYS A 51 2.428 -0.106 7.570 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.094 -0.412 8.019 1.00 0.00 H new ATOM 669 N HIS A 52 3.049 -0.697 11.986 1.00 0.00 N ATOM 670 CA HIS A 52 3.674 -1.368 13.125 1.00 0.00 C ATOM 671 C HIS A 52 2.711 -1.384 14.313 1.00 0.00 C ATOM 672 O HIS A 52 1.546 -1.003 14.178 1.00 0.00 O ATOM 673 CB HIS A 52 4.962 -0.622 13.528 1.00 0.00 C ATOM 674 CG HIS A 52 4.697 0.689 14.217 1.00 0.00 C ATOM 675 ND1 HIS A 52 3.845 1.643 13.706 1.00 0.00 N ATOM 676 CD2 HIS A 52 5.128 1.173 15.406 1.00 0.00 C ATOM 677 CE1 HIS A 52 3.758 2.652 14.548 1.00 0.00 C ATOM 678 NE2 HIS A 52 4.527 2.396 15.593 1.00 0.00 N ATOM 0 H HIS A 52 2.188 -0.202 12.217 1.00 0.00 H new ATOM 0 HA HIS A 52 3.918 -2.392 12.840 1.00 0.00 H new ATOM 0 HB2 HIS A 52 5.552 -1.259 14.187 1.00 0.00 H new ATOM 0 HB3 HIS A 52 5.564 -0.442 12.637 1.00 0.00 H new ATOM 0 HD1 HIS A 52 3.357 1.578 12.813 1.00 0.00 H new ATOM 0 HD2 HIS A 52 5.816 0.688 16.082 1.00 0.00 H new ATOM 0 HE1 HIS A 52 3.159 3.540 14.408 1.00 0.00 H new ATOM 687 N GLY A 53 3.223 -1.781 15.475 1.00 0.00 N ATOM 688 CA GLY A 53 2.432 -1.793 16.694 1.00 0.00 C ATOM 689 C GLY A 53 1.228 -2.707 16.650 1.00 0.00 C ATOM 690 O GLY A 53 1.350 -3.919 16.831 1.00 0.00 O ATOM 0 H GLY A 53 4.185 -2.099 15.594 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.071 -2.094 17.524 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.095 -0.778 16.903 1.00 0.00 H new ATOM 694 N VAL A 54 0.054 -2.126 16.435 1.00 0.00 N ATOM 695 CA VAL A 54 -1.166 -2.884 16.403 1.00 0.00 C ATOM 696 C VAL A 54 -1.702 -2.967 14.976 1.00 0.00 C ATOM 697 O VAL A 54 -2.829 -3.370 14.756 1.00 0.00 O ATOM 698 CB VAL A 54 -2.206 -2.214 17.323 1.00 0.00 C ATOM 699 CG1 VAL A 54 -2.934 -1.137 16.554 1.00 0.00 C ATOM 700 CG2 VAL A 54 -3.180 -3.223 17.914 1.00 0.00 C ATOM 0 H VAL A 54 -0.067 -1.125 16.281 1.00 0.00 H new ATOM 0 HA VAL A 54 -0.969 -3.897 16.755 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.681 -1.763 18.165 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -3.670 -0.662 17.202 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.219 -0.390 16.208 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.439 -1.581 15.696 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -3.894 -2.707 18.555 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -3.714 -3.728 17.109 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -2.630 -3.958 18.502 1.00 0.00 H new ATOM 710 N CYS A 55 -0.876 -2.602 14.004 1.00 0.00 N ATOM 711 CA CYS A 55 -1.276 -2.647 12.595 1.00 0.00 C ATOM 712 C CYS A 55 -1.478 -4.088 12.191 1.00 0.00 C ATOM 713 O CYS A 55 -2.189 -4.406 11.236 1.00 0.00 O ATOM 714 CB CYS A 55 -0.197 -2.029 11.721 1.00 0.00 C ATOM 715 SG CYS A 55 -0.800 -1.451 10.112 1.00 0.00 S ATOM 0 H CYS A 55 0.076 -2.271 14.161 1.00 0.00 H new ATOM 0 HA CYS A 55 -2.200 -2.084 12.465 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.252 -1.190 12.253 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.592 -2.764 11.560 1.00 0.00 H new ATOM 720 N LYS A 56 -0.855 -4.954 12.966 1.00 0.00 N ATOM 721 CA LYS A 56 -0.947 -6.375 12.763 1.00 0.00 C ATOM 722 C LYS A 56 -2.279 -6.867 13.323 1.00 0.00 C ATOM 723 O LYS A 56 -2.886 -7.796 12.797 1.00 0.00 O ATOM 724 CB LYS A 56 0.235 -7.056 13.446 1.00 0.00 C ATOM 725 CG LYS A 56 1.031 -7.975 12.528 1.00 0.00 C ATOM 726 CD LYS A 56 0.132 -8.901 11.719 1.00 0.00 C ATOM 727 CE LYS A 56 0.850 -9.446 10.491 1.00 0.00 C ATOM 728 NZ LYS A 56 1.381 -8.357 9.618 1.00 0.00 N ATOM 0 H LYS A 56 -0.269 -4.684 13.756 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.909 -6.619 11.701 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.901 -6.291 13.846 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.132 -7.634 14.294 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.634 -7.373 11.849 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.721 -8.572 13.124 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.197 -9.729 12.346 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.763 -8.361 11.409 1.00 0.00 H new ATOM 0 HE2 LYS A 56 1.672 -10.088 10.808 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.163 -10.067 9.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.439 -8.696 8.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.746 -7.535 9.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 2.329 -8.081 9.945 1.00 0.00 H new ATOM 742 N ASP A 57 -2.747 -6.187 14.370 1.00 0.00 N ATOM 743 CA ASP A 57 -4.035 -6.499 14.979 1.00 0.00 C ATOM 744 C ASP A 57 -5.114 -5.769 14.204 1.00 0.00 C ATOM 745 O ASP A 57 -6.280 -6.160 14.186 1.00 0.00 O ATOM 746 CB ASP A 57 -4.079 -6.035 16.430 1.00 0.00 C ATOM 747 CG ASP A 57 -5.094 -6.803 17.239 1.00 0.00 C ATOM 748 OD1 ASP A 57 -4.961 -8.038 17.344 1.00 0.00 O ATOM 749 OD2 ASP A 57 -6.028 -6.173 17.773 1.00 0.00 O ATOM 0 H ASP A 57 -2.250 -5.415 14.813 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.189 -7.578 14.954 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.093 -6.154 16.879 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.318 -4.972 16.463 1.00 0.00 H new ATOM 754 N LEU A 58 -4.673 -4.695 13.567 1.00 0.00 N ATOM 755 CA LEU A 58 -5.494 -3.838 12.760 1.00 0.00 C ATOM 756 C LEU A 58 -6.060 -4.664 11.605 1.00 0.00 C ATOM 757 O LEU A 58 -7.271 -4.674 11.386 1.00 0.00 O ATOM 758 CB LEU A 58 -4.593 -2.689 12.284 1.00 0.00 C ATOM 759 CG LEU A 58 -4.972 -1.263 12.703 1.00 0.00 C ATOM 760 CD1 LEU A 58 -5.064 -1.161 14.205 1.00 0.00 C ATOM 761 CD2 LEU A 58 -3.944 -0.283 12.171 1.00 0.00 C ATOM 0 H LEU A 58 -3.699 -4.395 13.606 1.00 0.00 H new ATOM 0 HA LEU A 58 -6.342 -3.419 13.301 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -3.582 -2.886 12.641 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.558 -2.720 11.195 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.948 -1.019 12.283 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -5.334 -0.143 14.485 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -5.824 -1.851 14.571 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -4.100 -1.415 14.647 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.217 0.729 12.471 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.963 -0.529 12.576 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -3.913 -0.343 11.083 1.00 0.00 H new ATOM 773 N HIS A 59 -5.157 -5.358 10.885 1.00 0.00 N ATOM 774 CA HIS A 59 -5.508 -6.226 9.744 1.00 0.00 C ATOM 775 C HIS A 59 -5.603 -5.367 8.520 1.00 0.00 C ATOM 776 O HIS A 59 -6.683 -5.136 7.968 1.00 0.00 O ATOM 777 CB HIS A 59 -6.817 -7.010 9.952 1.00 0.00 C ATOM 778 CG HIS A 59 -6.790 -7.953 11.112 1.00 0.00 C ATOM 779 ND1 HIS A 59 -5.844 -8.944 11.255 1.00 0.00 N ATOM 780 CD2 HIS A 59 -7.610 -8.058 12.182 1.00 0.00 C ATOM 781 CE1 HIS A 59 -6.085 -9.620 12.367 1.00 0.00 C ATOM 782 NE2 HIS A 59 -7.153 -9.100 12.948 1.00 0.00 N ATOM 0 H HIS A 59 -4.156 -5.332 11.080 1.00 0.00 H new ATOM 0 HA HIS A 59 -4.727 -6.980 9.639 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -7.633 -6.301 10.093 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -7.038 -7.573 9.045 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -8.467 -7.436 12.394 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -5.508 -10.454 12.737 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -7.569 -9.421 13.822 1.00 0.00 H new ATOM 791 N LEU A 60 -4.462 -4.825 8.164 1.00 0.00 N ATOM 792 CA LEU A 60 -4.363 -3.896 7.079 1.00 0.00 C ATOM 793 C LEU A 60 -2.934 -3.910 6.508 1.00 0.00 C ATOM 794 O LEU A 60 -2.729 -3.698 5.313 1.00 0.00 O ATOM 795 CB LEU A 60 -4.837 -2.569 7.714 1.00 0.00 C ATOM 796 CG LEU A 60 -4.249 -1.231 7.298 1.00 0.00 C ATOM 797 CD1 LEU A 60 -4.795 -0.189 8.224 1.00 0.00 C ATOM 798 CD2 LEU A 60 -2.768 -1.187 7.423 1.00 0.00 C ATOM 0 H LEU A 60 -3.574 -5.022 8.626 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.971 -4.117 6.202 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.913 -2.506 7.549 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.684 -2.661 8.789 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.511 -1.065 6.253 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -4.392 0.787 7.952 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -5.882 -0.167 8.146 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.509 -0.427 9.249 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.406 -0.207 7.112 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -2.485 -1.366 8.460 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.326 -1.955 6.789 1.00 0.00 H new ATOM 810 N CYS A 61 -1.950 -4.168 7.381 1.00 0.00 N ATOM 811 CA CYS A 61 -0.541 -4.221 6.986 1.00 0.00 C ATOM 812 C CYS A 61 0.251 -5.068 7.983 1.00 0.00 C ATOM 813 O CYS A 61 0.833 -6.090 7.566 1.00 0.00 O ATOM 814 CB CYS A 61 0.049 -2.804 6.899 1.00 0.00 C ATOM 815 SG CYS A 61 1.825 -2.728 6.478 1.00 0.00 S ATOM 816 OXT CYS A 61 0.263 -4.716 9.179 1.00 0.00 O ATOM 0 H CYS A 61 -2.109 -4.344 8.373 1.00 0.00 H new ATOM 0 HA CYS A 61 -0.472 -4.681 6.000 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.510 -2.240 6.152 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -0.103 -2.304 7.856 1.00 0.00 H new