USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 359 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 1 ASP N :NH3+ -95:sc= 0.0383 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.159 USER MOD Single : A 6 ASN : amide:sc= 0.904 K(o=0.9,f=-6.7!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.00222 USER MOD Single : A 12 LYS NZ :NH3+ -112:sc= 2.25 (180deg=-0.584!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= -0.158 USER MOD Single : A 18 SER OG : rot 163:sc= 0.889 USER MOD Single : A 22 THR OG1 : rot 91:sc= 1.25 USER MOD Single : A 29 SER OG : rot -95:sc= 1.28 USER MOD Single : A 33 ASN : amide:sc= 0.848 K(o=0.85,f=-0.42) USER MOD Single : A 35 LYS NZ :NH3+ -146:sc= 0.739 (180deg=-2.88!) USER MOD Single : A 40 ASN : amide:sc= -0.04 K(o=-0.04,f=-2.5!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.232 13.419 6.235 1.00 0.00 N ATOM 2 CA ASP A 1 1.449 12.024 6.600 1.00 0.00 C ATOM 3 C ASP A 1 2.556 11.424 5.740 1.00 0.00 C ATOM 4 O ASP A 1 2.713 11.794 4.575 1.00 0.00 O ATOM 5 CB ASP A 1 0.162 11.209 6.429 1.00 0.00 C ATOM 6 CG ASP A 1 0.284 9.791 6.966 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.242 9.516 7.725 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.587 8.957 6.643 1.00 0.00 O ATOM 0 H1 ASP A 1 1.782 14.033 6.868 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.537 13.572 5.253 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.221 13.648 6.323 1.00 0.00 H new ATOM 0 HA ASP A 1 1.746 11.988 7.648 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.655 11.717 6.941 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.100 11.171 5.372 1.00 0.00 H new ATOM 14 N ARG A 2 3.303 10.496 6.320 1.00 0.00 N ATOM 15 CA ARG A 2 4.389 9.809 5.638 1.00 0.00 C ATOM 16 C ARG A 2 4.578 8.425 6.238 1.00 0.00 C ATOM 17 O ARG A 2 5.619 8.126 6.826 1.00 0.00 O ATOM 18 CB ARG A 2 5.711 10.589 5.718 1.00 0.00 C ATOM 19 CG ARG A 2 5.855 11.700 4.684 1.00 0.00 C ATOM 20 CD ARG A 2 5.372 11.256 3.306 1.00 0.00 C ATOM 21 NE ARG A 2 5.985 10.001 2.861 1.00 0.00 N ATOM 22 CZ ARG A 2 7.150 9.909 2.221 1.00 0.00 C ATOM 23 NH1 ARG A 2 7.856 11.001 1.940 1.00 0.00 N ATOM 24 NH2 ARG A 2 7.596 8.718 1.849 1.00 0.00 N ATOM 0 H ARG A 2 3.171 10.196 7.286 1.00 0.00 H new ATOM 0 HA ARG A 2 4.116 9.729 4.586 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.802 11.023 6.714 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.538 9.890 5.598 1.00 0.00 H new ATOM 0 HG2 ARG A 2 5.286 12.572 5.005 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.899 12.006 4.622 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.289 11.137 3.328 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.592 12.039 2.580 1.00 0.00 H new ATOM 0 HE ARG A 2 5.483 9.135 3.056 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.507 11.919 2.215 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.747 10.920 1.450 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.049 7.882 2.053 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.487 8.637 1.359 1.00 0.00 H new ATOM 37 N ILE A 3 3.565 7.586 6.095 1.00 0.00 N ATOM 38 CA ILE A 3 3.620 6.239 6.633 1.00 0.00 C ATOM 39 C ILE A 3 4.476 5.337 5.754 1.00 0.00 C ATOM 40 O ILE A 3 4.312 5.280 4.534 1.00 0.00 O ATOM 41 CB ILE A 3 2.209 5.628 6.804 1.00 0.00 C ATOM 42 CG1 ILE A 3 2.301 4.138 7.165 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.370 5.830 5.548 1.00 0.00 C ATOM 44 CD1 ILE A 3 0.959 3.486 7.428 1.00 0.00 C ATOM 0 H ILE A 3 2.696 7.815 5.611 1.00 0.00 H new ATOM 0 HA ILE A 3 4.077 6.309 7.620 1.00 0.00 H new ATOM 0 HB ILE A 3 1.715 6.147 7.625 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.799 3.608 6.353 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.928 4.027 8.050 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.383 5.391 5.695 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.267 6.896 5.347 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.859 5.347 4.702 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.107 2.435 7.676 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.467 3.989 8.260 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.336 3.564 6.537 1.00 0.00 H new ATOM 56 N ALA A 4 5.397 4.642 6.395 1.00 0.00 N ATOM 57 CA ALA A 4 6.300 3.741 5.704 1.00 0.00 C ATOM 58 C ALA A 4 5.701 2.346 5.617 1.00 0.00 C ATOM 59 O ALA A 4 5.246 1.794 6.619 1.00 0.00 O ATOM 60 CB ALA A 4 7.646 3.704 6.412 1.00 0.00 C ATOM 0 H ALA A 4 5.540 4.686 7.404 1.00 0.00 H new ATOM 0 HA ALA A 4 6.451 4.109 4.689 1.00 0.00 H new ATOM 0 HB1 ALA A 4 8.316 3.025 5.885 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.079 4.704 6.423 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.509 3.356 7.436 1.00 0.00 H new ATOM 66 N THR A 5 5.699 1.789 4.416 1.00 0.00 N ATOM 67 CA THR A 5 5.154 0.462 4.180 1.00 0.00 C ATOM 68 C THR A 5 5.376 0.073 2.720 1.00 0.00 C ATOM 69 O THR A 5 6.220 0.654 2.043 1.00 0.00 O ATOM 70 CB THR A 5 3.643 0.413 4.544 1.00 0.00 C ATOM 71 OG1 THR A 5 3.139 -0.927 4.448 1.00 0.00 O ATOM 72 CG2 THR A 5 2.826 1.335 3.647 1.00 0.00 C ATOM 0 H THR A 5 6.073 2.241 3.582 1.00 0.00 H new ATOM 0 HA THR A 5 5.670 -0.254 4.820 1.00 0.00 H new ATOM 0 HB THR A 5 3.545 0.757 5.574 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.188 -0.936 4.683 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.774 1.277 3.928 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.177 2.360 3.763 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.942 1.028 2.608 1.00 0.00 H new ATOM 80 N ASN A 6 4.616 -0.892 2.245 1.00 0.00 N ATOM 81 CA ASN A 6 4.710 -1.355 0.869 1.00 0.00 C ATOM 82 C ASN A 6 3.371 -1.941 0.443 1.00 0.00 C ATOM 83 O ASN A 6 2.503 -2.165 1.283 1.00 0.00 O ATOM 84 CB ASN A 6 5.848 -2.377 0.696 1.00 0.00 C ATOM 85 CG ASN A 6 5.728 -3.587 1.608 1.00 0.00 C ATOM 86 OD1 ASN A 6 4.753 -4.334 1.549 1.00 0.00 O ATOM 87 ND2 ASN A 6 6.732 -3.796 2.449 1.00 0.00 N ATOM 0 H ASN A 6 3.913 -1.381 2.800 1.00 0.00 H new ATOM 0 HA ASN A 6 4.948 -0.507 0.227 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.866 -2.715 -0.340 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.800 -1.882 0.887 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.712 -4.600 3.077 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.524 -3.153 2.468 1.00 0.00 H new ATOM 94 N CYS A 7 3.196 -2.149 -0.857 1.00 0.00 N ATOM 95 CA CYS A 7 1.941 -2.673 -1.404 1.00 0.00 C ATOM 96 C CYS A 7 1.477 -3.951 -0.705 1.00 0.00 C ATOM 97 O CYS A 7 0.293 -4.098 -0.406 1.00 0.00 O ATOM 98 CB CYS A 7 2.091 -2.936 -2.905 1.00 0.00 C ATOM 99 SG CYS A 7 2.548 -1.459 -3.871 1.00 0.00 S ATOM 0 H CYS A 7 3.911 -1.962 -1.560 1.00 0.00 H new ATOM 0 HA CYS A 7 1.180 -1.912 -1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.849 -3.705 -3.055 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.152 -3.334 -3.290 1.00 0.00 H new ATOM 104 N CYS A 8 2.403 -4.871 -0.465 1.00 0.00 N ATOM 105 CA CYS A 8 2.077 -6.145 0.175 1.00 0.00 C ATOM 106 C CYS A 8 1.504 -5.936 1.576 1.00 0.00 C ATOM 107 O CYS A 8 0.462 -6.493 1.919 1.00 0.00 O ATOM 108 CB CYS A 8 3.324 -7.030 0.237 1.00 0.00 C ATOM 109 SG CYS A 8 3.015 -8.749 0.759 1.00 0.00 S ATOM 0 H CYS A 8 3.389 -4.761 -0.703 1.00 0.00 H new ATOM 0 HA CYS A 8 1.313 -6.640 -0.424 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.793 -7.042 -0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.039 -6.579 0.925 1.00 0.00 H new ATOM 114 N ALA A 9 2.191 -5.132 2.379 1.00 0.00 N ATOM 115 CA ALA A 9 1.755 -4.851 3.741 1.00 0.00 C ATOM 116 C ALA A 9 0.511 -3.968 3.755 1.00 0.00 C ATOM 117 O ALA A 9 -0.299 -4.036 4.678 1.00 0.00 O ATOM 118 CB ALA A 9 2.879 -4.201 4.531 1.00 0.00 C ATOM 0 H ALA A 9 3.055 -4.662 2.109 1.00 0.00 H new ATOM 0 HA ALA A 9 1.495 -5.798 4.213 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.539 -3.997 5.546 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.737 -4.873 4.564 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.168 -3.266 4.050 1.00 0.00 H new ATOM 124 N GLY A 10 0.377 -3.132 2.732 1.00 0.00 N ATOM 125 CA GLY A 10 -0.756 -2.238 2.636 1.00 0.00 C ATOM 126 C GLY A 10 -2.071 -2.977 2.497 1.00 0.00 C ATOM 127 O GLY A 10 -2.193 -3.895 1.681 1.00 0.00 O ATOM 0 H GLY A 10 1.041 -3.059 1.961 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.791 -1.605 3.523 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.622 -1.578 1.779 1.00 0.00 H new ATOM 131 N THR A 11 -3.048 -2.579 3.300 1.00 0.00 N ATOM 132 CA THR A 11 -4.365 -3.198 3.288 1.00 0.00 C ATOM 133 C THR A 11 -5.014 -3.073 1.911 1.00 0.00 C ATOM 134 O THR A 11 -5.120 -1.969 1.365 1.00 0.00 O ATOM 135 CB THR A 11 -5.281 -2.543 4.338 1.00 0.00 C ATOM 136 OG1 THR A 11 -4.577 -2.397 5.579 1.00 0.00 O ATOM 137 CG2 THR A 11 -6.538 -3.372 4.560 1.00 0.00 C ATOM 0 H THR A 11 -2.950 -1.821 3.975 1.00 0.00 H new ATOM 0 HA THR A 11 -4.235 -4.253 3.527 1.00 0.00 H new ATOM 0 HB THR A 11 -5.575 -1.562 3.966 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.165 -1.978 6.242 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.167 -2.887 5.306 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.088 -3.458 3.623 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.261 -4.366 4.910 1.00 0.00 H new ATOM 145 N LYS A 12 -5.442 -4.206 1.356 1.00 0.00 N ATOM 146 CA LYS A 12 -6.077 -4.217 0.047 1.00 0.00 C ATOM 147 C LYS A 12 -7.316 -3.332 0.064 1.00 0.00 C ATOM 148 O LYS A 12 -8.232 -3.545 0.856 1.00 0.00 O ATOM 149 CB LYS A 12 -6.454 -5.643 -0.366 1.00 0.00 C ATOM 150 CG LYS A 12 -6.838 -5.764 -1.834 1.00 0.00 C ATOM 151 CD LYS A 12 -5.671 -5.392 -2.731 1.00 0.00 C ATOM 152 CE LYS A 12 -6.053 -5.374 -4.203 1.00 0.00 C ATOM 153 NZ LYS A 12 -4.896 -5.001 -5.062 1.00 0.00 N ATOM 0 H LYS A 12 -5.359 -5.123 1.794 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.367 -3.827 -0.683 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.614 -6.307 -0.162 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.287 -5.984 0.249 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.156 -6.784 -2.048 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.687 -5.114 -2.047 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.295 -4.410 -2.444 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.858 -6.102 -2.578 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.423 -6.356 -4.496 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.867 -4.667 -4.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.068 -4.069 -5.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.032 -4.962 -4.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.778 -5.711 -5.813 1.00 0.00 H new ATOM 166 N GLY A 13 -7.317 -2.327 -0.790 1.00 0.00 N ATOM 167 CA GLY A 13 -8.424 -1.404 -0.845 1.00 0.00 C ATOM 168 C GLY A 13 -7.953 0.008 -0.594 1.00 0.00 C ATOM 169 O GLY A 13 -8.382 0.949 -1.265 1.00 0.00 O ATOM 0 H GLY A 13 -6.565 -2.133 -1.451 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.906 -1.464 -1.821 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.172 -1.681 -0.102 1.00 0.00 H new ATOM 173 N CYS A 14 -7.042 0.151 0.361 1.00 0.00 N ATOM 174 CA CYS A 14 -6.478 1.448 0.687 1.00 0.00 C ATOM 175 C CYS A 14 -5.561 1.881 -0.445 1.00 0.00 C ATOM 176 O CYS A 14 -4.673 1.136 -0.844 1.00 0.00 O ATOM 177 CB CYS A 14 -5.704 1.378 2.005 1.00 0.00 C ATOM 178 SG CYS A 14 -6.678 0.741 3.411 1.00 0.00 S ATOM 0 H CYS A 14 -6.680 -0.620 0.923 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.280 2.176 0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.829 0.743 1.866 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.339 2.375 2.252 1.00 0.00 H new ATOM 183 N LYS A 15 -5.784 3.068 -0.977 1.00 0.00 N ATOM 184 CA LYS A 15 -4.979 3.557 -2.084 1.00 0.00 C ATOM 185 C LYS A 15 -3.739 4.291 -1.583 1.00 0.00 C ATOM 186 O LYS A 15 -3.829 5.375 -1.002 1.00 0.00 O ATOM 187 CB LYS A 15 -5.833 4.452 -2.992 1.00 0.00 C ATOM 188 CG LYS A 15 -6.596 5.544 -2.253 1.00 0.00 C ATOM 189 CD LYS A 15 -7.711 6.132 -3.106 1.00 0.00 C ATOM 190 CE LYS A 15 -8.798 5.102 -3.391 1.00 0.00 C ATOM 191 NZ LYS A 15 -9.941 5.689 -4.146 1.00 0.00 N ATOM 0 H LYS A 15 -6.512 3.710 -0.663 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.631 2.705 -2.667 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.187 4.916 -3.737 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.545 3.828 -3.532 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.018 5.135 -1.335 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.906 6.336 -1.961 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.147 6.991 -2.596 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.298 6.496 -4.047 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.374 4.276 -3.961 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.160 4.687 -2.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.657 4.955 -4.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.363 6.461 -3.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.601 6.062 -5.056 1.00 0.00 H new ATOM 204 N TYR A 16 -2.581 3.682 -1.804 1.00 0.00 N ATOM 205 CA TYR A 16 -1.317 4.261 -1.377 1.00 0.00 C ATOM 206 C TYR A 16 -0.684 5.069 -2.501 1.00 0.00 C ATOM 207 O TYR A 16 -0.531 4.584 -3.625 1.00 0.00 O ATOM 208 CB TYR A 16 -0.343 3.173 -0.907 1.00 0.00 C ATOM 209 CG TYR A 16 -0.792 2.445 0.342 1.00 0.00 C ATOM 210 CD1 TYR A 16 -1.845 1.542 0.307 1.00 0.00 C ATOM 211 CD2 TYR A 16 -0.165 2.672 1.561 1.00 0.00 C ATOM 212 CE1 TYR A 16 -2.263 0.885 1.448 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.576 2.017 2.707 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.625 1.126 2.645 1.00 0.00 C ATOM 215 OH TYR A 16 -2.040 0.473 3.784 1.00 0.00 O ATOM 0 H TYR A 16 -2.493 2.783 -2.279 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.527 4.926 -0.539 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.209 2.448 -1.710 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.631 3.627 -0.721 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.347 1.349 -0.630 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.656 3.371 1.614 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.085 0.186 1.402 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.077 2.203 3.647 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.486 0.754 4.542 1.00 0.00 H new ATOM 225 N PHE A 17 -0.313 6.296 -2.179 1.00 0.00 N ATOM 226 CA PHE A 17 0.318 7.194 -3.131 1.00 0.00 C ATOM 227 C PHE A 17 1.754 7.461 -2.713 1.00 0.00 C ATOM 228 O PHE A 17 2.076 7.417 -1.512 1.00 0.00 O ATOM 229 CB PHE A 17 -0.429 8.525 -3.228 1.00 0.00 C ATOM 230 CG PHE A 17 -1.801 8.446 -3.845 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.802 7.677 -3.272 1.00 0.00 C ATOM 232 CD2 PHE A 17 -2.089 9.159 -4.998 1.00 0.00 C ATOM 233 CE1 PHE A 17 -4.060 7.618 -3.839 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.346 9.105 -5.568 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.332 8.334 -4.988 1.00 0.00 C ATOM 0 H PHE A 17 -0.441 6.698 -1.250 1.00 0.00 H new ATOM 0 HA PHE A 17 0.293 6.712 -4.108 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.522 8.945 -2.227 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.175 9.221 -3.811 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.596 7.117 -2.372 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.321 9.764 -5.457 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.830 7.013 -3.384 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.557 9.666 -6.467 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.316 8.290 -5.432 1.00 0.00 H new ATOM 245 N SER A 18 2.604 7.742 -3.694 1.00 0.00 N ATOM 246 CA SER A 18 4.007 8.027 -3.439 1.00 0.00 C ATOM 247 C SER A 18 4.204 9.456 -2.972 1.00 0.00 C ATOM 248 O SER A 18 3.299 10.289 -3.074 1.00 0.00 O ATOM 249 CB SER A 18 4.847 7.783 -4.691 1.00 0.00 C ATOM 250 OG SER A 18 4.149 8.165 -5.860 1.00 0.00 O ATOM 0 H SER A 18 2.341 7.778 -4.679 1.00 0.00 H new ATOM 0 HA SER A 18 4.335 7.352 -2.648 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.779 8.344 -4.621 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.114 6.728 -4.753 1.00 0.00 H new ATOM 0 HG SER A 18 4.782 8.260 -6.602 1.00 0.00 H new ATOM 256 N ASP A 19 5.401 9.729 -2.473 1.00 0.00 N ATOM 257 CA ASP A 19 5.763 11.053 -1.996 1.00 0.00 C ATOM 258 C ASP A 19 5.717 12.050 -3.139 1.00 0.00 C ATOM 259 O ASP A 19 5.444 13.233 -2.934 1.00 0.00 O ATOM 260 CB ASP A 19 7.151 11.029 -1.353 1.00 0.00 C ATOM 261 CG ASP A 19 8.243 10.540 -2.287 1.00 0.00 C ATOM 262 OD1 ASP A 19 8.132 9.398 -2.785 1.00 0.00 O ATOM 263 OD2 ASP A 19 9.221 11.284 -2.494 1.00 0.00 O ATOM 0 H ASP A 19 6.147 9.039 -2.388 1.00 0.00 H new ATOM 0 HA ASP A 19 5.043 11.362 -1.238 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.401 12.033 -1.009 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.123 10.388 -0.472 1.00 0.00 H new ATOM 268 N ASP A 20 5.972 11.555 -4.342 1.00 0.00 N ATOM 269 CA ASP A 20 5.947 12.394 -5.536 1.00 0.00 C ATOM 270 C ASP A 20 4.522 12.876 -5.830 1.00 0.00 C ATOM 271 O ASP A 20 4.330 13.977 -6.350 1.00 0.00 O ATOM 272 CB ASP A 20 6.552 11.663 -6.749 1.00 0.00 C ATOM 273 CG ASP A 20 5.751 10.457 -7.202 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.638 10.637 -7.727 1.00 0.00 O ATOM 275 OD2 ASP A 20 6.230 9.319 -7.027 1.00 0.00 O ATOM 0 H ASP A 20 6.199 10.576 -4.519 1.00 0.00 H new ATOM 0 HA ASP A 20 6.566 13.270 -5.344 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.635 12.364 -7.579 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.564 11.342 -6.500 1.00 0.00 H new ATOM 280 N GLY A 21 3.523 12.067 -5.470 1.00 0.00 N ATOM 281 CA GLY A 21 2.141 12.461 -5.686 1.00 0.00 C ATOM 282 C GLY A 21 1.356 11.505 -6.570 1.00 0.00 C ATOM 283 O GLY A 21 0.136 11.638 -6.698 1.00 0.00 O ATOM 0 H GLY A 21 3.647 11.152 -5.036 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.641 12.540 -4.720 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.123 13.454 -6.136 1.00 0.00 H new ATOM 287 N THR A 22 2.038 10.561 -7.193 1.00 0.00 N ATOM 288 CA THR A 22 1.385 9.610 -8.081 1.00 0.00 C ATOM 289 C THR A 22 0.874 8.387 -7.316 1.00 0.00 C ATOM 290 O THR A 22 1.426 8.002 -6.284 1.00 0.00 O ATOM 291 CB THR A 22 2.351 9.157 -9.198 1.00 0.00 C ATOM 292 OG1 THR A 22 3.021 10.300 -9.745 1.00 0.00 O ATOM 293 CG2 THR A 22 1.612 8.428 -10.313 1.00 0.00 C ATOM 0 H THR A 22 3.045 10.431 -7.102 1.00 0.00 H new ATOM 0 HA THR A 22 0.530 10.117 -8.528 1.00 0.00 H new ATOM 0 HB THR A 22 3.074 8.469 -8.759 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.856 10.455 -9.256 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.322 8.124 -11.082 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.118 7.546 -9.906 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.867 9.092 -10.750 1.00 0.00 H new ATOM 301 N PHE A 23 -0.190 7.783 -7.829 1.00 0.00 N ATOM 302 CA PHE A 23 -0.776 6.604 -7.211 1.00 0.00 C ATOM 303 C PHE A 23 0.182 5.424 -7.341 1.00 0.00 C ATOM 304 O PHE A 23 0.645 5.112 -8.436 1.00 0.00 O ATOM 305 CB PHE A 23 -2.119 6.284 -7.877 1.00 0.00 C ATOM 306 CG PHE A 23 -2.799 5.055 -7.344 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.968 4.871 -5.982 1.00 0.00 C ATOM 308 CD2 PHE A 23 -3.275 4.086 -8.211 1.00 0.00 C ATOM 309 CE1 PHE A 23 -3.597 3.743 -5.495 1.00 0.00 C ATOM 310 CE2 PHE A 23 -3.905 2.955 -7.730 1.00 0.00 C ATOM 311 CZ PHE A 23 -4.067 2.784 -6.371 1.00 0.00 C ATOM 0 H PHE A 23 -0.666 8.093 -8.676 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.949 6.796 -6.152 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.786 7.137 -7.751 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.959 6.160 -8.948 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.604 5.619 -5.293 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.152 4.216 -9.276 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.722 3.610 -4.430 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.270 2.206 -8.417 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.561 1.901 -5.992 1.00 0.00 H new ATOM 321 N VAL A 24 0.488 4.790 -6.220 1.00 0.00 N ATOM 322 CA VAL A 24 1.405 3.663 -6.213 1.00 0.00 C ATOM 323 C VAL A 24 0.673 2.326 -6.297 1.00 0.00 C ATOM 324 O VAL A 24 0.950 1.527 -7.191 1.00 0.00 O ATOM 325 CB VAL A 24 2.307 3.694 -4.958 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.026 2.366 -4.757 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.322 4.814 -5.072 1.00 0.00 C ATOM 0 H VAL A 24 0.114 5.037 -5.304 1.00 0.00 H new ATOM 0 HA VAL A 24 2.028 3.758 -7.102 1.00 0.00 H new ATOM 0 HB VAL A 24 1.668 3.869 -4.093 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.652 2.422 -3.866 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.292 1.570 -4.635 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.650 2.155 -5.626 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.952 4.826 -4.182 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.943 4.654 -5.954 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.803 5.768 -5.162 1.00 0.00 H new ATOM 337 N CYS A 25 -0.242 2.075 -5.365 1.00 0.00 N ATOM 338 CA CYS A 25 -0.977 0.810 -5.349 1.00 0.00 C ATOM 339 C CYS A 25 -2.026 0.795 -4.247 1.00 0.00 C ATOM 340 O CYS A 25 -1.813 1.350 -3.169 1.00 0.00 O ATOM 341 CB CYS A 25 -0.009 -0.357 -5.126 1.00 0.00 C ATOM 342 SG CYS A 25 0.976 -0.205 -3.594 1.00 0.00 S ATOM 0 H CYS A 25 -0.492 2.722 -4.617 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.476 0.705 -6.313 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.576 -1.288 -5.093 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.667 -0.426 -5.978 1.00 0.00 H new ATOM 347 N GLU A 26 -3.154 0.150 -4.513 1.00 0.00 N ATOM 348 CA GLU A 26 -4.224 0.047 -3.532 1.00 0.00 C ATOM 349 C GLU A 26 -4.031 -1.209 -2.672 1.00 0.00 C ATOM 350 O GLU A 26 -4.986 -1.915 -2.330 1.00 0.00 O ATOM 351 CB GLU A 26 -5.608 0.069 -4.216 1.00 0.00 C ATOM 352 CG GLU A 26 -5.973 -1.173 -5.033 1.00 0.00 C ATOM 353 CD GLU A 26 -4.940 -1.550 -6.077 1.00 0.00 C ATOM 354 OE1 GLU A 26 -4.432 -0.651 -6.772 1.00 0.00 O ATOM 355 OE2 GLU A 26 -4.645 -2.756 -6.204 1.00 0.00 O ATOM 0 H GLU A 26 -3.351 -0.310 -5.402 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.182 0.915 -2.874 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.368 0.211 -3.448 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.653 0.938 -4.873 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.112 -2.014 -4.354 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.929 -1.002 -5.528 1.00 0.00 H new ATOM 362 N GLY A 27 -2.773 -1.468 -2.326 1.00 0.00 N ATOM 363 CA GLY A 27 -2.430 -2.620 -1.514 1.00 0.00 C ATOM 364 C GLY A 27 -2.566 -3.925 -2.276 1.00 0.00 C ATOM 365 O GLY A 27 -3.058 -3.946 -3.404 1.00 0.00 O ATOM 0 H GLY A 27 -1.977 -0.892 -2.598 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.406 -2.517 -1.156 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.074 -2.647 -0.635 1.00 0.00 H new ATOM 369 N GLU A 28 -2.132 -5.019 -1.669 1.00 0.00 N ATOM 370 CA GLU A 28 -2.219 -6.328 -2.308 1.00 0.00 C ATOM 371 C GLU A 28 -2.203 -7.440 -1.267 1.00 0.00 C ATOM 372 O GLU A 28 -1.797 -8.567 -1.548 1.00 0.00 O ATOM 373 CB GLU A 28 -1.080 -6.529 -3.313 1.00 0.00 C ATOM 374 CG GLU A 28 0.301 -6.355 -2.710 1.00 0.00 C ATOM 375 CD GLU A 28 1.406 -6.832 -3.623 1.00 0.00 C ATOM 376 OE1 GLU A 28 1.102 -7.389 -4.698 1.00 0.00 O ATOM 377 OE2 GLU A 28 2.595 -6.684 -3.254 1.00 0.00 O ATOM 0 H GLU A 28 -1.717 -5.029 -0.737 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.164 -6.370 -2.849 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.157 -7.528 -3.741 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.201 -5.821 -4.133 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.459 -5.302 -2.476 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.353 -6.902 -1.769 1.00 0.00 H new ATOM 384 N SER A 29 -2.673 -7.120 -0.071 1.00 0.00 N ATOM 385 CA SER A 29 -2.740 -8.085 1.015 1.00 0.00 C ATOM 386 C SER A 29 -3.952 -9.001 0.843 1.00 0.00 C ATOM 387 O SER A 29 -4.904 -8.948 1.625 1.00 0.00 O ATOM 388 CB SER A 29 -2.795 -7.346 2.351 1.00 0.00 C ATOM 389 OG SER A 29 -3.539 -6.145 2.230 1.00 0.00 O ATOM 0 H SER A 29 -3.016 -6.191 0.173 1.00 0.00 H new ATOM 0 HA SER A 29 -1.847 -8.710 0.998 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.249 -7.986 3.108 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.784 -7.120 2.689 1.00 0.00 H new ATOM 0 HG SER A 29 -2.928 -5.397 2.062 1.00 0.00 H new ATOM 395 N ASP A 30 -3.914 -9.823 -0.200 1.00 0.00 N ATOM 396 CA ASP A 30 -5.002 -10.748 -0.503 1.00 0.00 C ATOM 397 C ASP A 30 -5.204 -11.744 0.634 1.00 0.00 C ATOM 398 O ASP A 30 -4.303 -12.511 0.965 1.00 0.00 O ATOM 399 CB ASP A 30 -4.704 -11.510 -1.804 1.00 0.00 C ATOM 400 CG ASP A 30 -5.783 -12.522 -2.172 1.00 0.00 C ATOM 401 OD1 ASP A 30 -6.914 -12.414 -1.656 1.00 0.00 O ATOM 402 OD2 ASP A 30 -5.501 -13.423 -2.995 1.00 0.00 O ATOM 0 H ASP A 30 -3.134 -9.868 -0.856 1.00 0.00 H new ATOM 0 HA ASP A 30 -5.915 -10.165 -0.624 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.594 -10.794 -2.619 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -3.750 -12.027 -1.703 1.00 0.00 H new ATOM 407 N PRO A 31 -6.396 -11.754 1.243 1.00 0.00 N ATOM 408 CA PRO A 31 -6.718 -12.672 2.335 1.00 0.00 C ATOM 409 C PRO A 31 -6.801 -14.114 1.841 1.00 0.00 C ATOM 410 O PRO A 31 -6.719 -15.060 2.624 1.00 0.00 O ATOM 411 CB PRO A 31 -8.093 -12.195 2.829 1.00 0.00 C ATOM 412 CG PRO A 31 -8.304 -10.858 2.199 1.00 0.00 C ATOM 413 CD PRO A 31 -7.530 -10.880 0.915 1.00 0.00 C ATOM 0 HA PRO A 31 -5.958 -12.665 3.116 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.878 -12.893 2.539 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.116 -12.124 3.916 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.363 -10.677 2.013 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.954 -10.059 2.852 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.123 -11.276 0.091 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.202 -9.883 0.621 1.00 0.00 H new ATOM 421 N ARG A 32 -6.976 -14.263 0.533 1.00 0.00 N ATOM 422 CA ARG A 32 -7.082 -15.570 -0.095 1.00 0.00 C ATOM 423 C ARG A 32 -5.725 -16.270 -0.154 1.00 0.00 C ATOM 424 O ARG A 32 -5.645 -17.491 -0.005 1.00 0.00 O ATOM 425 CB ARG A 32 -7.685 -15.419 -1.501 1.00 0.00 C ATOM 426 CG ARG A 32 -7.932 -16.729 -2.241 1.00 0.00 C ATOM 427 CD ARG A 32 -6.693 -17.203 -2.990 1.00 0.00 C ATOM 428 NE ARG A 32 -6.960 -18.391 -3.807 1.00 0.00 N ATOM 429 CZ ARG A 32 -7.689 -18.381 -4.926 1.00 0.00 C ATOM 430 NH1 ARG A 32 -8.174 -17.235 -5.399 1.00 0.00 N ATOM 431 NH2 ARG A 32 -7.919 -19.516 -5.581 1.00 0.00 N ATOM 0 H ARG A 32 -7.048 -13.482 -0.119 1.00 0.00 H new ATOM 0 HA ARG A 32 -7.741 -16.194 0.509 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.630 -14.882 -1.419 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.018 -14.800 -2.101 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -8.241 -17.495 -1.529 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.754 -16.598 -2.945 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.327 -16.399 -3.629 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.901 -17.427 -2.275 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.564 -19.280 -3.502 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -7.989 -16.361 -4.907 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.730 -17.231 -6.254 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.539 -20.394 -5.229 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.476 -19.508 -6.436 1.00 0.00 H new ATOM 444 N ASN A 33 -4.659 -15.510 -0.380 1.00 0.00 N ATOM 445 CA ASN A 33 -3.329 -16.101 -0.463 1.00 0.00 C ATOM 446 C ASN A 33 -2.311 -15.264 0.310 1.00 0.00 C ATOM 447 O ASN A 33 -2.199 -14.054 0.119 1.00 0.00 O ATOM 448 CB ASN A 33 -2.909 -16.277 -1.937 1.00 0.00 C ATOM 449 CG ASN A 33 -2.159 -15.087 -2.523 1.00 0.00 C ATOM 450 OD1 ASN A 33 -0.933 -15.005 -2.428 1.00 0.00 O ATOM 451 ND2 ASN A 33 -2.884 -14.150 -3.115 1.00 0.00 N ATOM 0 H ASN A 33 -4.688 -14.498 -0.507 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.360 -17.088 -0.001 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.281 -17.164 -2.020 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.800 -16.461 -2.537 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -2.429 -13.327 -3.511 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.897 -14.251 -3.175 1.00 0.00 H new ATOM 458 N PRO A 34 -1.563 -15.908 1.216 1.00 0.00 N ATOM 459 CA PRO A 34 -0.557 -15.240 2.035 1.00 0.00 C ATOM 460 C PRO A 34 0.714 -14.933 1.250 1.00 0.00 C ATOM 461 O PRO A 34 1.639 -15.747 1.200 1.00 0.00 O ATOM 462 CB PRO A 34 -0.262 -16.251 3.160 1.00 0.00 C ATOM 463 CG PRO A 34 -1.233 -17.374 2.970 1.00 0.00 C ATOM 464 CD PRO A 34 -1.642 -17.336 1.527 1.00 0.00 C ATOM 0 HA PRO A 34 -0.911 -14.276 2.400 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.766 -16.610 3.103 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.385 -15.791 4.140 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -0.775 -18.331 3.219 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.098 -17.255 3.623 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -0.974 -17.926 0.900 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.648 -17.729 1.379 1.00 0.00 H new ATOM 472 N LYS A 35 0.757 -13.758 0.641 1.00 0.00 N ATOM 473 CA LYS A 35 1.916 -13.349 -0.134 1.00 0.00 C ATOM 474 C LYS A 35 3.025 -12.873 0.796 1.00 0.00 C ATOM 475 O LYS A 35 2.770 -12.148 1.757 1.00 0.00 O ATOM 476 CB LYS A 35 1.548 -12.232 -1.117 1.00 0.00 C ATOM 477 CG LYS A 35 2.718 -11.775 -1.976 1.00 0.00 C ATOM 478 CD LYS A 35 2.354 -10.585 -2.850 1.00 0.00 C ATOM 479 CE LYS A 35 3.548 -10.122 -3.669 1.00 0.00 C ATOM 480 NZ LYS A 35 3.227 -8.940 -4.509 1.00 0.00 N ATOM 0 H LYS A 35 0.003 -13.072 0.669 1.00 0.00 H new ATOM 0 HA LYS A 35 2.267 -14.210 -0.703 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.744 -12.579 -1.766 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.161 -11.379 -0.559 1.00 0.00 H new ATOM 0 HG2 LYS A 35 3.557 -11.509 -1.333 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.048 -12.600 -2.607 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.535 -10.856 -3.516 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.998 -9.766 -2.225 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.373 -9.877 -3.000 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.887 -10.938 -4.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.761 -8.992 -5.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.208 -8.928 -4.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.487 -8.071 -4.000 1.00 0.00 H new ATOM 493 N ALA A 36 4.252 -13.288 0.510 1.00 0.00 N ATOM 494 CA ALA A 36 5.393 -12.897 1.322 1.00 0.00 C ATOM 495 C ALA A 36 5.698 -11.416 1.135 1.00 0.00 C ATOM 496 O ALA A 36 6.057 -10.976 0.041 1.00 0.00 O ATOM 497 CB ALA A 36 6.607 -13.742 0.968 1.00 0.00 C ATOM 0 H ALA A 36 4.481 -13.895 -0.277 1.00 0.00 H new ATOM 0 HA ALA A 36 5.148 -13.066 2.371 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.454 -13.438 1.584 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.384 -14.793 1.150 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.854 -13.601 -0.084 1.00 0.00 H new ATOM 503 N CYS A 37 5.545 -10.655 2.206 1.00 0.00 N ATOM 504 CA CYS A 37 5.796 -9.224 2.170 1.00 0.00 C ATOM 505 C CYS A 37 7.253 -8.924 2.499 1.00 0.00 C ATOM 506 O CYS A 37 7.826 -9.520 3.417 1.00 0.00 O ATOM 507 CB CYS A 37 4.877 -8.498 3.153 1.00 0.00 C ATOM 508 SG CYS A 37 3.100 -8.674 2.788 1.00 0.00 S ATOM 0 H CYS A 37 5.247 -11.007 3.116 1.00 0.00 H new ATOM 0 HA CYS A 37 5.588 -8.867 1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.069 -8.875 4.158 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.132 -7.438 3.156 1.00 0.00 H new ATOM 513 N PRO A 38 7.873 -7.997 1.751 1.00 0.00 N ATOM 514 CA PRO A 38 9.269 -7.609 1.960 1.00 0.00 C ATOM 515 C PRO A 38 9.513 -7.087 3.370 1.00 0.00 C ATOM 516 O PRO A 38 8.690 -6.357 3.926 1.00 0.00 O ATOM 517 CB PRO A 38 9.498 -6.494 0.933 1.00 0.00 C ATOM 518 CG PRO A 38 8.439 -6.695 -0.094 1.00 0.00 C ATOM 519 CD PRO A 38 7.256 -7.251 0.642 1.00 0.00 C ATOM 0 HA PRO A 38 9.946 -8.455 1.841 1.00 0.00 H new ATOM 0 HB2 PRO A 38 9.419 -5.510 1.394 1.00 0.00 H new ATOM 0 HB3 PRO A 38 10.493 -6.561 0.493 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.187 -5.755 -0.585 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.774 -7.382 -0.872 1.00 0.00 H new ATOM 0 HD2 PRO A 38 6.599 -6.461 1.004 1.00 0.00 H new ATOM 0 HD3 PRO A 38 6.654 -7.900 0.006 1.00 0.00 H new ATOM 527 N ARG A 39 10.650 -7.458 3.943 1.00 0.00 N ATOM 528 CA ARG A 39 11.014 -7.026 5.287 1.00 0.00 C ATOM 529 C ARG A 39 11.654 -5.645 5.252 1.00 0.00 C ATOM 530 O ARG A 39 12.659 -5.393 5.912 1.00 0.00 O ATOM 531 CB ARG A 39 11.964 -8.037 5.937 1.00 0.00 C ATOM 532 CG ARG A 39 11.339 -9.405 6.157 1.00 0.00 C ATOM 533 CD ARG A 39 10.094 -9.312 7.027 1.00 0.00 C ATOM 534 NE ARG A 39 9.487 -10.623 7.266 1.00 0.00 N ATOM 535 CZ ARG A 39 8.373 -10.809 7.975 1.00 0.00 C ATOM 536 NH1 ARG A 39 7.732 -9.766 8.499 1.00 0.00 N ATOM 537 NH2 ARG A 39 7.897 -12.037 8.156 1.00 0.00 N ATOM 0 H ARG A 39 11.340 -8.061 3.495 1.00 0.00 H new ATOM 0 HA ARG A 39 10.105 -6.969 5.886 1.00 0.00 H new ATOM 0 HB2 ARG A 39 12.848 -8.148 5.309 1.00 0.00 H new ATOM 0 HB3 ARG A 39 12.301 -7.642 6.896 1.00 0.00 H new ATOM 0 HG2 ARG A 39 11.081 -9.848 5.195 1.00 0.00 H new ATOM 0 HG3 ARG A 39 12.065 -10.067 6.628 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.353 -8.854 7.982 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.366 -8.658 6.547 1.00 0.00 H new ATOM 0 HE ARG A 39 9.944 -11.443 6.866 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.093 -8.822 8.358 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.880 -9.911 9.041 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.384 -12.837 7.753 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.045 -12.179 8.698 1.00 0.00 H new ATOM 550 N ASN A 40 11.055 -4.762 4.473 1.00 0.00 N ATOM 551 CA ASN A 40 11.541 -3.399 4.331 1.00 0.00 C ATOM 552 C ASN A 40 10.412 -2.517 3.813 1.00 0.00 C ATOM 553 O ASN A 40 9.553 -2.978 3.055 1.00 0.00 O ATOM 554 CB ASN A 40 12.738 -3.346 3.376 1.00 0.00 C ATOM 555 CG ASN A 40 13.651 -2.164 3.650 1.00 0.00 C ATOM 556 OD1 ASN A 40 13.222 -1.014 3.651 1.00 0.00 O ATOM 557 ND2 ASN A 40 14.924 -2.442 3.890 1.00 0.00 N ATOM 0 H ASN A 40 10.221 -4.967 3.923 1.00 0.00 H new ATOM 0 HA ASN A 40 11.872 -3.035 5.304 1.00 0.00 H new ATOM 0 HB2 ASN A 40 13.310 -4.270 3.464 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.377 -3.291 2.349 1.00 0.00 H new ATOM 0 HD21 ASN A 40 15.583 -1.688 4.084 1.00 0.00 H new ATOM 0 HD22 ASN A 40 15.245 -3.410 3.881 1.00 0.00 H new ATOM 564 N ALA A 41 10.403 -1.265 4.238 1.00 0.00 N ATOM 565 CA ALA A 41 9.374 -0.324 3.829 1.00 0.00 C ATOM 566 C ALA A 41 9.849 0.537 2.667 1.00 0.00 C ATOM 567 O ALA A 41 11.002 0.966 2.634 1.00 0.00 O ATOM 568 CB ALA A 41 8.972 0.551 5.004 1.00 0.00 C ATOM 0 H ALA A 41 11.102 -0.875 4.870 1.00 0.00 H new ATOM 0 HA ALA A 41 8.506 -0.892 3.494 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.200 1.253 4.688 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.585 -0.075 5.808 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.841 1.104 5.360 1.00 0.00 H new ATOM 574 N ASP A 42 8.951 0.802 1.728 1.00 0.00 N ATOM 575 CA ASP A 42 9.274 1.628 0.573 1.00 0.00 C ATOM 576 C ASP A 42 9.269 3.099 0.952 1.00 0.00 C ATOM 577 O ASP A 42 8.236 3.641 1.349 1.00 0.00 O ATOM 578 CB ASP A 42 8.262 1.414 -0.561 1.00 0.00 C ATOM 579 CG ASP A 42 8.663 0.334 -1.543 1.00 0.00 C ATOM 580 OD1 ASP A 42 9.799 -0.160 -1.461 1.00 0.00 O ATOM 581 OD2 ASP A 42 7.847 0.016 -2.438 1.00 0.00 O ATOM 0 H ASP A 42 7.992 0.456 1.744 1.00 0.00 H new ATOM 0 HA ASP A 42 10.267 1.334 0.232 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.295 1.158 -0.129 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.131 2.352 -1.100 1.00 0.00 H new ATOM 586 N PRO A 43 10.419 3.778 0.808 1.00 0.00 N ATOM 587 CA PRO A 43 10.544 5.207 1.113 1.00 0.00 C ATOM 588 C PRO A 43 9.669 6.033 0.181 1.00 0.00 C ATOM 589 O PRO A 43 9.352 7.191 0.452 1.00 0.00 O ATOM 590 CB PRO A 43 12.028 5.511 0.869 1.00 0.00 C ATOM 591 CG PRO A 43 12.705 4.181 0.839 1.00 0.00 C ATOM 592 CD PRO A 43 11.685 3.209 0.321 1.00 0.00 C ATOM 0 HA PRO A 43 10.226 5.449 2.127 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.170 6.046 -0.070 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.435 6.141 1.660 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.584 4.205 0.194 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.047 3.895 1.834 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.706 3.141 -0.767 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.852 2.203 0.707 1.00 0.00 H new ATOM 600 N ARG A 44 9.292 5.399 -0.920 1.00 0.00 N ATOM 601 CA ARG A 44 8.451 6.000 -1.941 1.00 0.00 C ATOM 602 C ARG A 44 7.016 6.166 -1.438 1.00 0.00 C ATOM 603 O ARG A 44 6.320 7.099 -1.825 1.00 0.00 O ATOM 604 CB ARG A 44 8.469 5.108 -3.184 1.00 0.00 C ATOM 605 CG ARG A 44 7.671 5.642 -4.360 1.00 0.00 C ATOM 606 CD ARG A 44 7.577 4.617 -5.490 1.00 0.00 C ATOM 607 NE ARG A 44 6.753 3.452 -5.131 1.00 0.00 N ATOM 608 CZ ARG A 44 7.203 2.364 -4.489 1.00 0.00 C ATOM 609 NH1 ARG A 44 8.501 2.194 -4.265 1.00 0.00 N ATOM 610 NH2 ARG A 44 6.359 1.415 -4.106 1.00 0.00 N ATOM 0 H ARG A 44 9.566 4.439 -1.131 1.00 0.00 H new ATOM 0 HA ARG A 44 8.838 6.989 -2.185 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.503 4.967 -3.498 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.081 4.126 -2.915 1.00 0.00 H new ATOM 0 HG2 ARG A 44 6.668 5.911 -4.028 1.00 0.00 H new ATOM 0 HG3 ARG A 44 8.138 6.554 -4.733 1.00 0.00 H new ATOM 0 HD2 ARG A 44 7.157 5.095 -6.375 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.579 4.281 -5.755 1.00 0.00 H new ATOM 0 HE ARG A 44 5.767 3.474 -5.390 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.170 2.896 -4.583 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.829 1.362 -3.775 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.362 1.511 -4.299 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.707 0.590 -3.618 1.00 0.00 H new ATOM 623 N ILE A 45 6.575 5.248 -0.585 1.00 0.00 N ATOM 624 CA ILE A 45 5.219 5.300 -0.050 1.00 0.00 C ATOM 625 C ILE A 45 5.024 6.542 0.813 1.00 0.00 C ATOM 626 O ILE A 45 5.712 6.727 1.820 1.00 0.00 O ATOM 627 CB ILE A 45 4.890 4.047 0.795 1.00 0.00 C ATOM 628 CG1 ILE A 45 5.076 2.770 -0.032 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.469 4.128 1.342 1.00 0.00 C ATOM 630 CD1 ILE A 45 4.117 2.635 -1.194 1.00 0.00 C ATOM 0 H ILE A 45 7.133 4.463 -0.250 1.00 0.00 H new ATOM 0 HA ILE A 45 4.544 5.336 -0.905 1.00 0.00 H new ATOM 0 HB ILE A 45 5.582 4.012 1.637 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.097 2.744 -0.414 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.958 1.907 0.623 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.256 3.238 1.934 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.371 5.013 1.970 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.763 4.191 0.514 1.00 0.00 H new ATOM 0 HD11 ILE A 45 4.318 1.705 -1.725 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.093 2.627 -0.821 1.00 0.00 H new ATOM 0 HD13 ILE A 45 4.249 3.477 -1.874 1.00 0.00 H new ATOM 642 N ALA A 46 4.086 7.387 0.418 1.00 0.00 N ATOM 643 CA ALA A 46 3.803 8.597 1.163 1.00 0.00 C ATOM 644 C ALA A 46 2.659 8.370 2.128 1.00 0.00 C ATOM 645 O ALA A 46 2.781 8.653 3.317 1.00 0.00 O ATOM 646 CB ALA A 46 3.477 9.752 0.236 1.00 0.00 C ATOM 0 H ALA A 46 3.510 7.255 -0.413 1.00 0.00 H new ATOM 0 HA ALA A 46 4.699 8.855 1.727 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.270 10.645 0.826 1.00 0.00 H new ATOM 0 HB2 ALA A 46 4.325 9.941 -0.422 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.602 9.502 -0.363 1.00 0.00 H new ATOM 652 N TYR A 47 1.547 7.864 1.611 1.00 0.00 N ATOM 653 CA TYR A 47 0.376 7.616 2.447 1.00 0.00 C ATOM 654 C TYR A 47 -0.643 6.748 1.725 1.00 0.00 C ATOM 655 O TYR A 47 -0.657 6.682 0.497 1.00 0.00 O ATOM 656 CB TYR A 47 -0.268 8.944 2.885 1.00 0.00 C ATOM 657 CG TYR A 47 -0.495 9.940 1.760 1.00 0.00 C ATOM 658 CD1 TYR A 47 -1.398 9.680 0.735 1.00 0.00 C ATOM 659 CD2 TYR A 47 0.193 11.147 1.735 1.00 0.00 C ATOM 660 CE1 TYR A 47 -1.604 10.592 -0.283 1.00 0.00 C ATOM 661 CE2 TYR A 47 -0.007 12.064 0.721 1.00 0.00 C ATOM 662 CZ TYR A 47 -0.907 11.780 -0.286 1.00 0.00 C ATOM 663 OH TYR A 47 -1.108 12.690 -1.300 1.00 0.00 O ATOM 0 H TYR A 47 1.430 7.619 0.628 1.00 0.00 H new ATOM 0 HA TYR A 47 0.709 7.079 3.335 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.225 8.729 3.360 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.366 9.408 3.641 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.947 8.750 0.734 1.00 0.00 H new ATOM 0 HD2 TYR A 47 0.897 11.372 2.522 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.308 10.374 -1.072 1.00 0.00 H new ATOM 0 HE2 TYR A 47 0.537 12.997 0.716 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.540 13.475 -1.152 1.00 0.00 H new ATOM 673 N GLY A 48 -1.496 6.089 2.496 1.00 0.00 N ATOM 674 CA GLY A 48 -2.518 5.243 1.920 1.00 0.00 C ATOM 675 C GLY A 48 -3.891 5.599 2.438 1.00 0.00 C ATOM 676 O GLY A 48 -4.164 5.471 3.630 1.00 0.00 O ATOM 0 H GLY A 48 -1.497 6.126 3.515 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.502 5.339 0.834 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.301 4.200 2.151 1.00 0.00 H new ATOM 680 N ILE A 49 -4.755 6.055 1.547 1.00 0.00 N ATOM 681 CA ILE A 49 -6.104 6.442 1.924 1.00 0.00 C ATOM 682 C ILE A 49 -7.058 5.258 1.816 1.00 0.00 C ATOM 683 O ILE A 49 -7.281 4.723 0.728 1.00 0.00 O ATOM 684 CB ILE A 49 -6.625 7.599 1.040 1.00 0.00 C ATOM 685 CG1 ILE A 49 -5.661 8.790 1.085 1.00 0.00 C ATOM 686 CG2 ILE A 49 -8.021 8.023 1.479 1.00 0.00 C ATOM 687 CD1 ILE A 49 -5.450 9.361 2.475 1.00 0.00 C ATOM 0 H ILE A 49 -4.546 6.167 0.555 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.064 6.781 2.959 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.682 7.244 0.011 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.697 8.480 0.681 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -6.041 9.577 0.434 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.370 8.838 0.845 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.703 7.177 1.391 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -7.990 8.358 2.516 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.756 10.200 2.422 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.404 9.704 2.876 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.039 8.590 3.127 1.00 0.00 H new ATOM 699 N CYS A 50 -7.630 4.864 2.940 1.00 0.00 N ATOM 700 CA CYS A 50 -8.571 3.758 2.962 1.00 0.00 C ATOM 701 C CYS A 50 -9.983 4.280 2.724 1.00 0.00 C ATOM 702 O CYS A 50 -10.470 5.134 3.464 1.00 0.00 O ATOM 703 CB CYS A 50 -8.490 3.015 4.297 1.00 0.00 C ATOM 704 SG CYS A 50 -6.838 2.332 4.664 1.00 0.00 S ATOM 0 H CYS A 50 -7.459 5.293 3.849 1.00 0.00 H new ATOM 0 HA CYS A 50 -8.315 3.057 2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -8.777 3.696 5.098 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -9.216 2.202 4.294 1.00 0.00 H new ATOM 709 N PRO A 51 -10.650 3.791 1.672 1.00 0.00 N ATOM 710 CA PRO A 51 -12.000 4.217 1.319 1.00 0.00 C ATOM 711 C PRO A 51 -13.062 3.601 2.222 1.00 0.00 C ATOM 712 O PRO A 51 -13.090 2.388 2.427 1.00 0.00 O ATOM 713 CB PRO A 51 -12.181 3.723 -0.128 1.00 0.00 C ATOM 714 CG PRO A 51 -10.858 3.159 -0.539 1.00 0.00 C ATOM 715 CD PRO A 51 -10.141 2.794 0.728 1.00 0.00 C ATOM 0 HA PRO A 51 -12.118 5.295 1.431 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.963 2.966 -0.187 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.478 4.540 -0.785 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.990 2.285 -1.176 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.286 3.888 -1.113 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -10.371 1.777 1.047 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -9.059 2.856 0.615 1.00 0.00 H new ATOM 723 N LEU A 52 -13.941 4.446 2.740 1.00 0.00 N ATOM 724 CA LEU A 52 -15.025 3.991 3.599 1.00 0.00 C ATOM 725 C LEU A 52 -16.192 3.539 2.732 1.00 0.00 C ATOM 726 O LEU A 52 -17.045 2.762 3.162 1.00 0.00 O ATOM 727 CB LEU A 52 -15.480 5.101 4.561 1.00 0.00 C ATOM 728 CG LEU A 52 -14.509 5.447 5.701 1.00 0.00 C ATOM 729 CD1 LEU A 52 -14.052 4.187 6.421 1.00 0.00 C ATOM 730 CD2 LEU A 52 -13.314 6.239 5.185 1.00 0.00 C ATOM 0 H LEU A 52 -13.925 5.453 2.580 1.00 0.00 H new ATOM 0 HA LEU A 52 -14.666 3.157 4.202 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -15.663 6.005 3.980 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -16.433 4.806 5.000 1.00 0.00 H new ATOM 0 HG LEU A 52 -15.042 6.075 6.415 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -13.365 4.455 7.224 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -14.917 3.673 6.840 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -13.545 3.528 5.716 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -12.645 6.469 6.014 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -12.780 5.648 4.441 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -13.661 7.167 4.731 1.00 0.00 H new ATOM 742 N ALA A 53 -16.199 4.041 1.505 1.00 0.00 N ATOM 743 CA ALA A 53 -17.217 3.728 0.522 1.00 0.00 C ATOM 744 C ALA A 53 -16.731 4.197 -0.839 1.00 0.00 C ATOM 745 O ALA A 53 -17.442 3.982 -1.838 1.00 0.00 O ATOM 746 CB ALA A 53 -18.540 4.395 0.879 1.00 0.00 C ATOM 747 OXT ALA A 53 -15.623 4.787 -0.885 1.00 0.00 O ATOM 0 H ALA A 53 -15.486 4.686 1.163 1.00 0.00 H new ATOM 0 HA ALA A 53 -17.389 2.652 0.503 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -19.288 4.145 0.127 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -18.874 4.041 1.854 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -18.405 5.476 0.912 1.00 0.00 H new TER 753 ALA A 53