USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 263 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 5 THR OG1 : rot 45:sc= 0.0324 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 81:sc= -0.499 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0106 USER MOD Single : A 26 SER OG : rot 60:sc= 1.21 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.191 X(o=-0.19,f=-0.043) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 72:sc= 0.0715 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 12.303 9.102 -4.458 1.00 0.00 N ATOM 43 CA CYS A 4 10.848 9.021 -4.500 1.00 0.00 C ATOM 44 C CYS A 4 10.336 7.934 -3.560 1.00 0.00 C ATOM 45 O CYS A 4 11.115 7.146 -3.024 1.00 0.00 O ATOM 46 CB CYS A 4 10.372 8.742 -5.927 1.00 0.00 C ATOM 47 SG CYS A 4 11.305 7.429 -6.779 1.00 0.00 S ATOM 0 HA CYS A 4 10.447 9.980 -4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 4 9.318 8.465 -5.899 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.445 9.661 -6.509 1.00 0.00 H new ATOM 52 N THR A 5 9.022 7.899 -3.364 1.00 0.00 N ATOM 53 CA THR A 5 8.405 6.909 -2.489 1.00 0.00 C ATOM 54 C THR A 5 8.699 5.494 -2.976 1.00 0.00 C ATOM 55 O THR A 5 8.355 5.130 -4.100 1.00 0.00 O ATOM 56 CB THR A 5 6.894 7.133 -2.417 1.00 0.00 C ATOM 57 OG1 THR A 5 6.373 7.452 -3.695 1.00 0.00 O ATOM 58 CG2 THR A 5 6.498 8.244 -1.469 1.00 0.00 C ATOM 0 H THR A 5 8.364 8.545 -3.800 1.00 0.00 H new ATOM 0 HA THR A 5 8.830 7.026 -1.492 1.00 0.00 H new ATOM 0 HB THR A 5 6.481 6.196 -2.045 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.749 6.841 -4.363 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.413 8.350 -1.466 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.842 8.004 -0.463 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.953 9.179 -1.794 1.00 0.00 H new ATOM 66 N THR A 6 9.337 4.700 -2.121 1.00 0.00 N ATOM 67 CA THR A 6 9.677 3.324 -2.464 1.00 0.00 C ATOM 68 C THR A 6 9.197 2.359 -1.384 1.00 0.00 C ATOM 69 O THR A 6 9.142 2.710 -0.206 1.00 0.00 O ATOM 70 CB THR A 6 11.187 3.183 -2.656 1.00 0.00 C ATOM 71 OG1 THR A 6 11.731 4.355 -3.237 1.00 0.00 O ATOM 72 CG2 THR A 6 11.572 2.013 -3.536 1.00 0.00 C ATOM 0 H THR A 6 9.629 4.986 -1.186 1.00 0.00 H new ATOM 0 HA THR A 6 9.174 3.074 -3.398 1.00 0.00 H new ATOM 0 HB THR A 6 11.590 3.014 -1.657 1.00 0.00 H new ATOM 0 HG1 THR A 6 12.698 4.245 -3.350 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.657 1.971 -3.631 1.00 0.00 H new ATOM 0 HG22 THR A 6 11.210 1.087 -3.089 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.126 2.138 -4.523 1.00 0.00 H new ATOM 80 N GLY A 7 8.852 1.143 -1.795 1.00 0.00 N ATOM 81 CA GLY A 7 8.383 0.148 -0.849 1.00 0.00 C ATOM 82 C GLY A 7 7.276 -0.720 -1.420 1.00 0.00 C ATOM 83 O GLY A 7 7.006 -0.674 -2.620 1.00 0.00 O ATOM 0 H GLY A 7 8.889 0.829 -2.765 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.218 -0.485 -0.548 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.022 0.648 0.050 1.00 0.00 H new ATOM 87 N PRO A 8 6.612 -1.529 -0.577 1.00 0.00 N ATOM 88 CA PRO A 8 5.526 -2.411 -1.019 1.00 0.00 C ATOM 89 C PRO A 8 4.442 -1.658 -1.784 1.00 0.00 C ATOM 90 O PRO A 8 3.848 -2.190 -2.721 1.00 0.00 O ATOM 91 CB PRO A 8 4.964 -2.970 0.291 1.00 0.00 C ATOM 92 CG PRO A 8 6.092 -2.876 1.259 1.00 0.00 C ATOM 93 CD PRO A 8 6.868 -1.649 0.870 1.00 0.00 C ATOM 0 HA PRO A 8 5.881 -3.178 -1.708 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.103 -2.394 0.630 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.631 -4.001 0.171 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.723 -2.797 2.282 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.720 -3.766 1.214 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.526 -0.768 1.413 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.931 -1.762 1.082 1.00 0.00 H new ATOM 101 N CYS A 9 4.189 -0.418 -1.376 1.00 0.00 N ATOM 102 CA CYS A 9 3.175 0.406 -2.024 1.00 0.00 C ATOM 103 C CYS A 9 3.808 1.359 -3.034 1.00 0.00 C ATOM 104 O CYS A 9 3.285 2.443 -3.292 1.00 0.00 O ATOM 105 CB CYS A 9 2.390 1.200 -0.978 1.00 0.00 C ATOM 106 SG CYS A 9 0.842 0.400 -0.445 1.00 0.00 S ATOM 0 H CYS A 9 4.671 0.037 -0.601 1.00 0.00 H new ATOM 0 HA CYS A 9 2.492 -0.256 -2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.024 1.357 -0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.157 2.184 -1.384 1.00 0.00 H new ATOM 111 N CYS A 10 4.936 0.948 -3.605 1.00 0.00 N ATOM 112 CA CYS A 10 5.638 1.766 -4.587 1.00 0.00 C ATOM 113 C CYS A 10 6.335 0.893 -5.625 1.00 0.00 C ATOM 114 O CYS A 10 7.044 -0.052 -5.281 1.00 0.00 O ATOM 115 CB CYS A 10 6.660 2.668 -3.894 1.00 0.00 C ATOM 116 SG CYS A 10 5.988 3.609 -2.486 1.00 0.00 S ATOM 0 H CYS A 10 5.383 0.053 -3.404 1.00 0.00 H new ATOM 0 HA CYS A 10 4.902 2.387 -5.097 1.00 0.00 H new ATOM 0 HB2 CYS A 10 7.491 2.055 -3.544 1.00 0.00 H new ATOM 0 HB3 CYS A 10 7.065 3.368 -4.625 1.00 0.00 H new ATOM 121 N ARG A 11 6.129 1.218 -6.897 1.00 0.00 N ATOM 122 CA ARG A 11 6.739 0.464 -7.987 1.00 0.00 C ATOM 123 C ARG A 11 7.834 1.281 -8.664 1.00 0.00 C ATOM 124 O ARG A 11 7.556 2.278 -9.330 1.00 0.00 O ATOM 125 CB ARG A 11 5.678 0.062 -9.013 1.00 0.00 C ATOM 126 CG ARG A 11 4.826 -1.119 -8.576 1.00 0.00 C ATOM 127 CD ARG A 11 5.360 -2.428 -9.135 1.00 0.00 C ATOM 128 NE ARG A 11 4.322 -3.452 -9.218 1.00 0.00 N ATOM 129 CZ ARG A 11 4.423 -4.552 -9.961 1.00 0.00 C ATOM 130 NH1 ARG A 11 5.513 -4.774 -10.686 1.00 0.00 N ATOM 131 NH2 ARG A 11 3.432 -5.433 -9.980 1.00 0.00 N ATOM 0 H ARG A 11 5.545 1.998 -7.199 1.00 0.00 H new ATOM 0 HA ARG A 11 7.188 -0.437 -7.568 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.029 0.916 -9.206 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.169 -0.184 -9.954 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.803 -1.169 -7.487 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.799 -0.971 -8.910 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.778 -2.255 -10.127 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.173 -2.787 -8.504 1.00 0.00 H new ATOM 0 HE ARG A 11 3.469 -3.316 -8.675 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.278 -4.100 -10.676 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.585 -5.619 -11.253 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.592 -5.268 -9.425 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.510 -6.276 -10.549 1.00 0.00 H new ATOM 145 N GLN A 12 9.080 0.850 -8.489 1.00 0.00 N ATOM 146 CA GLN A 12 10.221 1.540 -9.082 1.00 0.00 C ATOM 147 C GLN A 12 10.368 2.945 -8.506 1.00 0.00 C ATOM 148 O GLN A 12 11.197 3.184 -7.628 1.00 0.00 O ATOM 149 CB GLN A 12 10.073 1.606 -10.605 1.00 0.00 C ATOM 150 CG GLN A 12 10.787 0.481 -11.335 1.00 0.00 C ATOM 151 CD GLN A 12 10.171 -0.877 -11.057 1.00 0.00 C ATOM 152 OE1 GLN A 12 9.063 -1.172 -11.504 1.00 0.00 O ATOM 153 NE2 GLN A 12 10.889 -1.712 -10.315 1.00 0.00 N ATOM 0 H GLN A 12 9.325 0.025 -7.941 1.00 0.00 H new ATOM 0 HA GLN A 12 11.121 0.975 -8.840 1.00 0.00 H new ATOM 0 HB2 GLN A 12 9.014 1.579 -10.860 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.461 2.561 -10.958 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.762 0.675 -12.407 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.836 0.468 -11.038 1.00 0.00 H new ATOM 0 HE21 GLN A 12 11.803 -1.426 -9.965 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.526 -2.640 -10.095 1.00 0.00 H new ATOM 162 N CYS A 13 9.557 3.869 -9.006 1.00 0.00 N ATOM 163 CA CYS A 13 9.594 5.252 -8.542 1.00 0.00 C ATOM 164 C CYS A 13 8.205 5.879 -8.592 1.00 0.00 C ATOM 165 O CYS A 13 8.056 7.059 -8.909 1.00 0.00 O ATOM 166 CB CYS A 13 10.568 6.071 -9.391 1.00 0.00 C ATOM 167 SG CYS A 13 10.896 7.742 -8.743 1.00 0.00 S ATOM 0 H CYS A 13 8.865 3.687 -9.733 1.00 0.00 H new ATOM 0 HA CYS A 13 9.936 5.253 -7.507 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.511 5.530 -9.466 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.169 6.157 -10.402 1.00 0.00 H new ATOM 172 N LYS A 14 7.189 5.081 -8.278 1.00 0.00 N ATOM 173 CA LYS A 14 5.811 5.558 -8.287 1.00 0.00 C ATOM 174 C LYS A 14 5.008 4.920 -7.158 1.00 0.00 C ATOM 175 O LYS A 14 5.173 3.738 -6.856 1.00 0.00 O ATOM 176 CB LYS A 14 5.152 5.252 -9.633 1.00 0.00 C ATOM 177 CG LYS A 14 5.539 6.225 -10.735 1.00 0.00 C ATOM 178 CD LYS A 14 4.484 6.276 -11.828 1.00 0.00 C ATOM 179 CE LYS A 14 4.301 7.689 -12.360 1.00 0.00 C ATOM 180 NZ LYS A 14 3.422 8.505 -11.477 1.00 0.00 N ATOM 0 H LYS A 14 7.294 4.101 -8.014 1.00 0.00 H new ATOM 0 HA LYS A 14 5.825 6.637 -8.134 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.424 4.242 -9.940 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.069 5.267 -9.510 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.675 7.220 -10.312 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.496 5.928 -11.165 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.772 5.613 -12.644 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.536 5.907 -11.437 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.274 8.172 -12.450 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.872 7.647 -13.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.322 9.461 -11.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.485 8.058 -11.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.844 8.566 -10.528 1.00 0.00 H new ATOM 194 N LEU A 15 4.138 5.711 -6.538 1.00 0.00 N ATOM 195 CA LEU A 15 3.309 5.223 -5.442 1.00 0.00 C ATOM 196 C LEU A 15 2.011 4.619 -5.968 1.00 0.00 C ATOM 197 O LEU A 15 1.387 5.161 -6.880 1.00 0.00 O ATOM 198 CB LEU A 15 2.998 6.359 -4.465 1.00 0.00 C ATOM 199 CG LEU A 15 2.985 5.959 -2.989 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.209 7.176 -2.104 1.00 0.00 C ATOM 201 CD2 LEU A 15 1.673 5.275 -2.635 1.00 0.00 C ATOM 0 H LEU A 15 3.989 6.692 -6.776 1.00 0.00 H new ATOM 0 HA LEU A 15 3.864 4.445 -4.919 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.735 7.150 -4.605 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.026 6.781 -4.720 1.00 0.00 H new ATOM 0 HG LEU A 15 3.798 5.255 -2.815 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.197 6.872 -1.057 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.174 7.625 -2.340 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.417 7.904 -2.280 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.680 4.997 -1.581 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.844 5.957 -2.824 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.553 4.380 -3.246 1.00 0.00 H new ATOM 213 N LYS A 16 1.610 3.493 -5.386 1.00 0.00 N ATOM 214 CA LYS A 16 0.386 2.815 -5.796 1.00 0.00 C ATOM 215 C LYS A 16 -0.829 3.720 -5.604 1.00 0.00 C ATOM 216 O LYS A 16 -0.809 4.630 -4.776 1.00 0.00 O ATOM 217 CB LYS A 16 0.203 1.521 -5.000 1.00 0.00 C ATOM 218 CG LYS A 16 1.111 0.392 -5.458 1.00 0.00 C ATOM 219 CD LYS A 16 0.525 -0.344 -6.652 1.00 0.00 C ATOM 220 CE LYS A 16 0.994 -1.789 -6.701 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.010 -2.677 -7.350 1.00 0.00 N ATOM 0 H LYS A 16 2.115 3.031 -4.629 1.00 0.00 H new ATOM 0 HA LYS A 16 0.473 2.573 -6.855 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.392 1.723 -3.946 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.835 1.198 -5.082 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.089 0.794 -5.721 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.265 -0.308 -4.637 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.563 -0.315 -6.600 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.814 0.165 -7.572 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.936 -1.847 -7.246 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.190 -2.142 -5.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.348 -3.654 -7.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.901 -2.642 -6.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.178 -2.356 -8.325 1.00 0.00 H new ATOM 235 N PRO A 17 -1.906 3.480 -6.371 1.00 0.00 N ATOM 236 CA PRO A 17 -3.133 4.278 -6.280 1.00 0.00 C ATOM 237 C PRO A 17 -3.880 4.045 -4.971 1.00 0.00 C ATOM 238 O PRO A 17 -3.901 2.932 -4.446 1.00 0.00 O ATOM 239 CB PRO A 17 -3.967 3.787 -7.466 1.00 0.00 C ATOM 240 CG PRO A 17 -3.477 2.405 -7.728 1.00 0.00 C ATOM 241 CD PRO A 17 -2.014 2.412 -7.383 1.00 0.00 C ATOM 0 HA PRO A 17 -2.925 5.348 -6.303 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.031 3.792 -7.230 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.831 4.427 -8.338 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.017 1.678 -7.122 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.631 2.128 -8.771 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.690 1.449 -6.987 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.396 2.622 -8.256 1.00 0.00 H new ATOM 249 N ALA A 18 -4.491 5.103 -4.449 1.00 0.00 N ATOM 250 CA ALA A 18 -5.240 5.016 -3.201 1.00 0.00 C ATOM 251 C ALA A 18 -6.364 3.991 -3.305 1.00 0.00 C ATOM 252 O ALA A 18 -7.066 3.925 -4.314 1.00 0.00 O ATOM 253 CB ALA A 18 -5.799 6.380 -2.826 1.00 0.00 C ATOM 0 H ALA A 18 -4.482 6.031 -4.871 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.557 4.688 -2.418 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.356 6.301 -1.892 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.979 7.087 -2.701 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.463 6.731 -3.616 1.00 0.00 H new ATOM 259 N GLY A 19 -6.528 3.192 -2.256 1.00 0.00 N ATOM 260 CA GLY A 19 -7.569 2.181 -2.250 1.00 0.00 C ATOM 261 C GLY A 19 -7.018 0.781 -2.435 1.00 0.00 C ATOM 262 O GLY A 19 -7.606 -0.193 -1.964 1.00 0.00 O ATOM 0 H GLY A 19 -5.959 3.226 -1.410 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.115 2.232 -1.308 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.284 2.395 -3.045 1.00 0.00 H new ATOM 266 N THR A 20 -5.885 0.679 -3.123 1.00 0.00 N ATOM 267 CA THR A 20 -5.253 -0.612 -3.369 1.00 0.00 C ATOM 268 C THR A 20 -4.893 -1.302 -2.057 1.00 0.00 C ATOM 269 O THR A 20 -4.323 -0.686 -1.157 1.00 0.00 O ATOM 270 CB THR A 20 -3.999 -0.434 -4.226 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.312 0.221 -5.442 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.319 -1.741 -4.571 1.00 0.00 C ATOM 0 H THR A 20 -5.386 1.475 -3.520 1.00 0.00 H new ATOM 0 HA THR A 20 -5.965 -1.240 -3.905 1.00 0.00 H new ATOM 0 HB THR A 20 -3.317 0.162 -3.620 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.374 1.187 -5.287 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.437 -1.543 -5.180 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.020 -2.249 -3.654 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.009 -2.374 -5.128 1.00 0.00 H new ATOM 280 N THR A 21 -5.230 -2.583 -1.956 1.00 0.00 N ATOM 281 CA THR A 21 -4.942 -3.357 -0.754 1.00 0.00 C ATOM 282 C THR A 21 -3.480 -3.788 -0.722 1.00 0.00 C ATOM 283 O THR A 21 -2.945 -4.278 -1.716 1.00 0.00 O ATOM 284 CB THR A 21 -5.850 -4.586 -0.684 1.00 0.00 C ATOM 285 OG1 THR A 21 -5.630 -5.436 -1.795 1.00 0.00 O ATOM 286 CG2 THR A 21 -7.323 -4.241 -0.653 1.00 0.00 C ATOM 0 H THR A 21 -5.703 -3.107 -2.692 1.00 0.00 H new ATOM 0 HA THR A 21 -5.134 -2.722 0.111 1.00 0.00 H new ATOM 0 HB THR A 21 -5.591 -5.084 0.251 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.219 -6.217 -1.731 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.910 -5.158 -0.603 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.534 -3.627 0.222 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.587 -3.690 -1.556 1.00 0.00 H new ATOM 294 N CYS A 22 -2.838 -3.601 0.427 1.00 0.00 N ATOM 295 CA CYS A 22 -1.437 -3.971 0.589 1.00 0.00 C ATOM 296 C CYS A 22 -1.260 -5.483 0.499 1.00 0.00 C ATOM 297 O CYS A 22 -0.227 -5.971 0.042 1.00 0.00 O ATOM 298 CB CYS A 22 -0.905 -3.462 1.930 1.00 0.00 C ATOM 299 SG CYS A 22 0.823 -2.887 1.875 1.00 0.00 S ATOM 0 H CYS A 22 -3.266 -3.195 1.259 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.869 -3.508 -0.218 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.538 -2.644 2.273 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.988 -4.260 2.668 1.00 0.00 H new ATOM 304 N TRP A 23 -2.275 -6.220 0.939 1.00 0.00 N ATOM 305 CA TRP A 23 -2.231 -7.677 0.908 1.00 0.00 C ATOM 306 C TRP A 23 -3.607 -8.269 1.196 1.00 0.00 C ATOM 307 O TRP A 23 -4.245 -7.928 2.192 1.00 0.00 O ATOM 308 CB TRP A 23 -1.216 -8.199 1.927 1.00 0.00 C ATOM 309 CG TRP A 23 -0.562 -9.481 1.509 1.00 0.00 C ATOM 310 CD1 TRP A 23 -0.107 -9.800 0.262 1.00 0.00 C ATOM 311 CD2 TRP A 23 -0.289 -10.615 2.339 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.432 -11.064 0.266 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.332 -11.585 1.530 1.00 0.00 C ATOM 314 CE3 TRP A 23 -0.510 -10.905 3.689 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.734 -12.823 2.026 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -0.110 -12.134 4.180 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.506 -13.079 3.351 1.00 0.00 C ATOM 0 H TRP A 23 -3.138 -5.832 1.321 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.924 -7.985 -0.092 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.448 -7.442 2.085 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.716 -8.350 2.884 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.163 -9.153 -0.601 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.840 -11.537 -0.540 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -0.984 -10.182 4.336 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.208 -13.554 1.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.276 -12.369 5.221 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.808 -14.030 3.766 1.00 0.00 H new ATOM 328 N ARG A 24 -4.060 -9.156 0.316 1.00 0.00 N ATOM 329 CA ARG A 24 -5.361 -9.796 0.475 1.00 0.00 C ATOM 330 C ARG A 24 -5.264 -11.296 0.221 1.00 0.00 C ATOM 331 O ARG A 24 -5.236 -11.741 -0.927 1.00 0.00 O ATOM 332 CB ARG A 24 -6.380 -9.169 -0.479 1.00 0.00 C ATOM 333 CG ARG A 24 -7.787 -9.718 -0.310 1.00 0.00 C ATOM 334 CD ARG A 24 -8.837 -8.681 -0.675 1.00 0.00 C ATOM 335 NE ARG A 24 -10.139 -9.289 -0.939 1.00 0.00 N ATOM 336 CZ ARG A 24 -10.415 -10.010 -2.023 1.00 0.00 C ATOM 337 NH1 ARG A 24 -9.483 -10.216 -2.946 1.00 0.00 N ATOM 338 NH2 ARG A 24 -11.625 -10.527 -2.185 1.00 0.00 N ATOM 0 H ARG A 24 -3.545 -9.448 -0.515 1.00 0.00 H new ATOM 0 HA ARG A 24 -5.692 -9.641 1.502 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.398 -8.091 -0.321 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.055 -9.335 -1.506 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.912 -10.601 -0.937 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.933 -10.037 0.722 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.932 -7.960 0.137 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.510 -8.128 -1.556 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.880 -9.153 -0.252 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.550 -9.821 -2.826 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.700 -10.769 -3.775 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.344 -10.372 -1.479 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.836 -11.080 -3.016 1.00 0.00 H new ATOM 352 N THR A 25 -5.214 -12.072 1.299 1.00 0.00 N ATOM 353 CA THR A 25 -5.121 -13.523 1.193 1.00 0.00 C ATOM 354 C THR A 25 -6.436 -14.184 1.594 1.00 0.00 C ATOM 355 O THR A 25 -6.808 -15.226 1.055 1.00 0.00 O ATOM 356 CB THR A 25 -3.984 -14.048 2.071 1.00 0.00 C ATOM 357 OG1 THR A 25 -3.809 -13.223 3.210 1.00 0.00 O ATOM 358 CG2 THR A 25 -2.656 -14.123 1.350 1.00 0.00 C ATOM 0 H THR A 25 -5.236 -11.720 2.256 1.00 0.00 H new ATOM 0 HA THR A 25 -4.912 -13.773 0.153 1.00 0.00 H new ATOM 0 HB THR A 25 -4.281 -15.057 2.356 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.079 -13.576 3.760 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.894 -14.503 2.030 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.744 -14.792 0.494 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.372 -13.128 1.006 1.00 0.00 H new ATOM 366 N SER A 26 -7.134 -13.571 2.544 1.00 0.00 N ATOM 367 CA SER A 26 -8.408 -14.099 3.018 1.00 0.00 C ATOM 368 C SER A 26 -9.039 -13.163 4.042 1.00 0.00 C ATOM 369 O SER A 26 -9.961 -12.410 3.727 1.00 0.00 O ATOM 370 CB SER A 26 -8.212 -15.489 3.629 1.00 0.00 C ATOM 371 OG SER A 26 -8.297 -16.498 2.638 1.00 0.00 O ATOM 0 H SER A 26 -6.839 -12.708 3.001 1.00 0.00 H new ATOM 0 HA SER A 26 -9.081 -14.177 2.164 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.241 -15.540 4.122 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.968 -15.663 4.395 1.00 0.00 H new ATOM 0 HG SER A 26 -7.606 -16.349 1.960 1.00 0.00 H new ATOM 377 N VAL A 27 -8.534 -13.215 5.269 1.00 0.00 N ATOM 378 CA VAL A 27 -9.045 -12.373 6.343 1.00 0.00 C ATOM 379 C VAL A 27 -8.153 -11.155 6.558 1.00 0.00 C ATOM 380 O VAL A 27 -8.629 -10.082 6.929 1.00 0.00 O ATOM 381 CB VAL A 27 -9.154 -13.154 7.666 1.00 0.00 C ATOM 382 CG1 VAL A 27 -9.873 -12.325 8.719 1.00 0.00 C ATOM 383 CG2 VAL A 27 -9.864 -14.481 7.446 1.00 0.00 C ATOM 0 H VAL A 27 -7.770 -13.832 5.545 1.00 0.00 H new ATOM 0 HA VAL A 27 -10.039 -12.044 6.041 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.147 -13.362 8.027 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.940 -12.894 9.646 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -9.319 -11.404 8.898 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -10.876 -12.083 8.369 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.932 -15.019 8.392 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.867 -14.298 7.060 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.303 -15.079 6.728 1.00 0.00 H new ATOM 387 N SER A 28 -6.857 -11.329 6.322 1.00 0.00 N ATOM 388 CA SER A 28 -5.897 -10.244 6.490 1.00 0.00 C ATOM 389 C SER A 28 -5.875 -9.342 5.260 1.00 0.00 C ATOM 390 O SER A 28 -4.990 -9.454 4.411 1.00 0.00 O ATOM 391 CB SER A 28 -4.499 -10.807 6.749 1.00 0.00 C ATOM 392 OG SER A 28 -3.766 -9.969 7.627 1.00 0.00 O ATOM 0 H SER A 28 -6.447 -12.211 6.014 1.00 0.00 H new ATOM 0 HA SER A 28 -6.206 -9.649 7.349 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.580 -11.806 7.177 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.963 -10.907 5.805 1.00 0.00 H new ATOM 0 HG SER A 28 -2.877 -10.352 7.778 1.00 0.00 H new ATOM 398 N SER A 29 -6.855 -8.449 5.169 1.00 0.00 N ATOM 399 CA SER A 29 -6.948 -7.528 4.043 1.00 0.00 C ATOM 400 C SER A 29 -6.516 -6.123 4.451 1.00 0.00 C ATOM 401 O SER A 29 -7.169 -5.476 5.270 1.00 0.00 O ATOM 402 CB SER A 29 -8.377 -7.497 3.499 1.00 0.00 C ATOM 403 OG SER A 29 -8.778 -8.778 3.043 1.00 0.00 O ATOM 0 H SER A 29 -7.596 -8.344 5.862 1.00 0.00 H new ATOM 0 HA SER A 29 -6.276 -7.882 3.261 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.059 -7.155 4.278 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.442 -6.780 2.681 1.00 0.00 H new ATOM 0 HG SER A 29 -9.696 -8.731 2.702 1.00 0.00 H new ATOM 409 N HIS A 30 -5.413 -5.657 3.874 1.00 0.00 N ATOM 410 CA HIS A 30 -4.895 -4.329 4.178 1.00 0.00 C ATOM 411 C HIS A 30 -5.347 -3.316 3.131 1.00 0.00 C ATOM 412 O HIS A 30 -5.889 -3.684 2.090 1.00 0.00 O ATOM 413 CB HIS A 30 -3.367 -4.359 4.249 1.00 0.00 C ATOM 414 CG HIS A 30 -2.838 -4.784 5.584 1.00 0.00 C ATOM 415 ND1 HIS A 30 -1.534 -5.185 5.784 1.00 0.00 N ATOM 416 CD2 HIS A 30 -3.445 -4.870 6.791 1.00 0.00 C ATOM 417 CE1 HIS A 30 -1.362 -5.500 7.056 1.00 0.00 C ATOM 418 NE2 HIS A 30 -2.506 -5.317 7.688 1.00 0.00 N ATOM 0 H HIS A 30 -4.861 -6.180 3.194 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.291 -4.025 5.147 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.989 -5.038 3.485 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.981 -3.367 4.013 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.476 -4.632 7.008 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.442 -5.848 7.502 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.667 -5.481 8.682 1.00 0.00 H new ATOM 427 N TYR A 31 -5.119 -2.037 3.415 1.00 0.00 N ATOM 428 CA TYR A 31 -5.502 -0.971 2.498 1.00 0.00 C ATOM 429 C TYR A 31 -4.407 0.087 2.405 1.00 0.00 C ATOM 430 O TYR A 31 -4.139 0.804 3.368 1.00 0.00 O ATOM 431 CB TYR A 31 -6.813 -0.325 2.953 1.00 0.00 C ATOM 432 CG TYR A 31 -8.018 -1.224 2.795 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.729 -1.666 3.903 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.445 -1.631 1.537 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.831 -2.488 3.763 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.546 -2.452 1.388 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.236 -2.878 2.504 1.00 0.00 C ATOM 438 OH TYR A 31 -11.333 -3.696 2.360 1.00 0.00 O ATOM 0 H TYR A 31 -4.671 -1.715 4.273 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.644 -1.409 1.510 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.721 -0.035 4.000 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.975 0.589 2.382 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.415 -1.362 4.891 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.907 -1.300 0.661 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.372 -2.823 4.635 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.865 -2.759 0.403 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.485 -3.876 1.409 1.00 0.00 H new ATOM 448 N CYS A 32 -3.777 0.177 1.238 1.00 0.00 N ATOM 449 CA CYS A 32 -2.711 1.148 1.018 1.00 0.00 C ATOM 450 C CYS A 32 -3.222 2.571 1.216 1.00 0.00 C ATOM 451 O CYS A 32 -4.268 2.946 0.686 1.00 0.00 O ATOM 452 CB CYS A 32 -2.133 0.992 -0.389 1.00 0.00 C ATOM 453 SG CYS A 32 -0.552 1.861 -0.644 1.00 0.00 S ATOM 0 H CYS A 32 -3.986 -0.410 0.431 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.925 0.959 1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.990 -0.069 -0.596 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.860 1.363 -1.112 1.00 0.00 H new ATOM 458 N THR A 33 -2.476 3.360 1.983 1.00 0.00 N ATOM 459 CA THR A 33 -2.854 4.743 2.251 1.00 0.00 C ATOM 460 C THR A 33 -2.942 5.545 0.956 1.00 0.00 C ATOM 461 O THR A 33 -3.850 6.356 0.777 1.00 0.00 O ATOM 462 CB THR A 33 -1.846 5.394 3.200 1.00 0.00 C ATOM 463 OG1 THR A 33 -0.543 4.886 2.972 1.00 0.00 O ATOM 464 CG2 THR A 33 -2.174 5.179 4.661 1.00 0.00 C ATOM 0 H THR A 33 -1.607 3.066 2.429 1.00 0.00 H new ATOM 0 HA THR A 33 -3.837 4.740 2.722 1.00 0.00 H new ATOM 0 HB THR A 33 -1.897 6.462 2.987 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.200 5.234 2.122 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.420 5.666 5.279 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.153 5.605 4.881 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.186 4.111 4.878 1.00 0.00 H new ATOM 472 N GLY A 34 -1.992 5.312 0.057 1.00 0.00 N ATOM 473 CA GLY A 34 -1.980 6.020 -1.210 1.00 0.00 C ATOM 474 C GLY A 34 -1.062 7.226 -1.192 1.00 0.00 C ATOM 475 O GLY A 34 -0.532 7.626 -2.228 1.00 0.00 O ATOM 0 H GLY A 34 -1.230 4.646 0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.664 5.339 -2.000 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.993 6.342 -1.452 1.00 0.00 H new ATOM 479 N ARG A 35 -0.875 7.807 -0.012 1.00 0.00 N ATOM 480 CA ARG A 35 -0.015 8.976 0.137 1.00 0.00 C ATOM 481 C ARG A 35 1.411 8.561 0.484 1.00 0.00 C ATOM 482 O ARG A 35 2.373 9.227 0.101 1.00 0.00 O ATOM 483 CB ARG A 35 -0.565 9.906 1.219 1.00 0.00 C ATOM 484 CG ARG A 35 -1.893 10.547 0.851 1.00 0.00 C ATOM 485 CD ARG A 35 -2.456 11.363 2.004 1.00 0.00 C ATOM 486 NE ARG A 35 -3.484 12.301 1.560 1.00 0.00 N ATOM 487 CZ ARG A 35 -4.702 11.935 1.167 1.00 0.00 C ATOM 488 NH1 ARG A 35 -5.048 10.654 1.161 1.00 0.00 N ATOM 489 NH2 ARG A 35 -5.577 12.853 0.779 1.00 0.00 N ATOM 0 H ARG A 35 -1.307 7.488 0.855 1.00 0.00 H new ATOM 0 HA ARG A 35 0.001 9.507 -0.815 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.687 9.342 2.144 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.165 10.690 1.418 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.759 11.189 -0.020 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.606 9.773 0.569 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.877 10.691 2.752 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.648 11.912 2.488 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.255 13.295 1.551 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.379 9.944 1.459 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.983 10.380 0.859 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.317 13.839 0.782 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.510 12.573 0.478 1.00 0.00 H new ATOM 503 N SER A 36 1.540 7.456 1.212 1.00 0.00 N ATOM 504 CA SER A 36 2.849 6.953 1.611 1.00 0.00 C ATOM 505 C SER A 36 2.955 5.452 1.357 1.00 0.00 C ATOM 506 O SER A 36 1.946 4.753 1.278 1.00 0.00 O ATOM 507 CB SER A 36 3.104 7.250 3.090 1.00 0.00 C ATOM 508 OG SER A 36 2.900 8.623 3.377 1.00 0.00 O ATOM 0 H SER A 36 0.754 6.893 1.537 1.00 0.00 H new ATOM 0 HA SER A 36 3.604 7.460 1.010 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.439 6.644 3.706 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.124 6.969 3.350 1.00 0.00 H new ATOM 0 HG SER A 36 3.068 8.787 4.329 1.00 0.00 H new ATOM 514 N CYS A 37 4.185 4.965 1.230 1.00 0.00 N ATOM 515 CA CYS A 37 4.424 3.547 0.985 1.00 0.00 C ATOM 516 C CYS A 37 4.135 2.720 2.235 1.00 0.00 C ATOM 517 O CYS A 37 3.818 1.533 2.145 1.00 0.00 O ATOM 518 CB CYS A 37 5.869 3.324 0.532 1.00 0.00 C ATOM 519 SG CYS A 37 6.028 2.280 -0.952 1.00 0.00 S ATOM 0 H CYS A 37 5.031 5.531 1.293 1.00 0.00 H new ATOM 0 HA CYS A 37 3.748 3.221 0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.330 4.292 0.334 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.428 2.865 1.348 1.00 0.00 H new ATOM 524 N GLU A 38 4.247 3.352 3.400 1.00 0.00 N ATOM 525 CA GLU A 38 3.998 2.671 4.666 1.00 0.00 C ATOM 526 C GLU A 38 2.593 2.078 4.702 1.00 0.00 C ATOM 527 O GLU A 38 1.613 2.759 4.397 1.00 0.00 O ATOM 528 CB GLU A 38 4.184 3.641 5.835 1.00 0.00 C ATOM 529 CG GLU A 38 5.565 4.274 5.887 1.00 0.00 C ATOM 530 CD GLU A 38 5.625 5.466 6.821 1.00 0.00 C ATOM 531 OE1 GLU A 38 4.992 5.410 7.897 1.00 0.00 O ATOM 532 OE2 GLU A 38 6.304 6.456 6.478 1.00 0.00 O ATOM 0 H GLU A 38 4.508 4.334 3.493 1.00 0.00 H new ATOM 0 HA GLU A 38 4.717 1.857 4.758 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.435 4.429 5.765 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.001 3.110 6.769 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.291 3.528 6.210 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.855 4.588 4.884 1.00 0.00 H new ATOM 539 N CYS A 39 2.503 0.806 5.075 1.00 0.00 N ATOM 540 CA CYS A 39 1.218 0.120 5.151 1.00 0.00 C ATOM 541 C CYS A 39 0.846 -0.181 6.601 1.00 0.00 C ATOM 542 O CYS A 39 1.175 -1.245 7.126 1.00 0.00 O ATOM 543 CB CYS A 39 1.263 -1.179 4.344 1.00 0.00 C ATOM 544 SG CYS A 39 0.728 -0.997 2.612 1.00 0.00 S ATOM 0 H CYS A 39 3.305 0.229 5.329 1.00 0.00 H new ATOM 0 HA CYS A 39 0.457 0.777 4.729 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.281 -1.569 4.360 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.630 -1.920 4.833 1.00 0.00 H new ATOM 549 N PRO A 40 0.151 0.755 7.269 1.00 0.00 N ATOM 550 CA PRO A 40 -0.265 0.583 8.665 1.00 0.00 C ATOM 551 C PRO A 40 -1.336 -0.492 8.820 1.00 0.00 C ATOM 552 O PRO A 40 -2.184 -0.669 7.946 1.00 0.00 O ATOM 553 CB PRO A 40 -0.826 1.955 9.044 1.00 0.00 C ATOM 554 CG PRO A 40 -1.250 2.562 7.752 1.00 0.00 C ATOM 555 CD PRO A 40 -0.284 2.053 6.719 1.00 0.00 C ATOM 0 HA PRO A 40 0.560 0.258 9.298 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.666 1.863 9.732 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.073 2.567 9.540 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.273 2.277 7.504 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.226 3.650 7.806 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.760 1.938 5.745 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.556 2.734 6.584 1.00 0.00 H new ATOM 563 N SER A 41 -1.290 -1.208 9.939 1.00 0.00 N ATOM 564 CA SER A 41 -2.257 -2.266 10.210 1.00 0.00 C ATOM 565 C SER A 41 -3.522 -1.698 10.846 1.00 0.00 C ATOM 566 O SER A 41 -3.917 -2.104 11.940 1.00 0.00 O ATOM 567 CB SER A 41 -1.639 -3.327 11.124 1.00 0.00 C ATOM 568 OG SER A 41 -0.252 -3.471 10.874 1.00 0.00 O ATOM 0 H SER A 41 -0.594 -1.075 10.672 1.00 0.00 H new ATOM 0 HA SER A 41 -2.529 -2.729 9.262 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.797 -3.050 12.166 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.141 -4.282 10.969 1.00 0.00 H new ATOM 0 HG SER A 41 0.119 -4.153 11.472 1.00 0.00 H new ATOM 574 N TYR A 42 -4.154 -0.756 10.154 1.00 0.00 N ATOM 575 CA TYR A 42 -5.374 -0.131 10.651 1.00 0.00 C ATOM 576 C TYR A 42 -6.480 -0.185 9.599 1.00 0.00 C ATOM 577 O TYR A 42 -6.746 0.804 8.915 1.00 0.00 O ATOM 578 CB TYR A 42 -5.103 1.321 11.050 1.00 0.00 C ATOM 579 CG TYR A 42 -5.924 1.788 12.231 1.00 0.00 C ATOM 580 CD1 TYR A 42 -7.270 2.101 12.085 1.00 0.00 C ATOM 581 CD2 TYR A 42 -5.353 1.917 13.490 1.00 0.00 C ATOM 582 CE1 TYR A 42 -8.023 2.529 13.162 1.00 0.00 C ATOM 583 CE2 TYR A 42 -6.099 2.344 14.572 1.00 0.00 C ATOM 584 CZ TYR A 42 -7.433 2.648 14.403 1.00 0.00 C ATOM 585 OH TYR A 42 -8.180 3.074 15.477 1.00 0.00 O ATOM 0 H TYR A 42 -3.841 -0.409 9.247 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.705 -0.685 11.529 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.045 1.432 11.287 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.308 1.968 10.197 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -7.735 2.008 11.115 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -4.308 1.680 13.626 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -9.068 2.769 13.033 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -5.639 2.439 15.545 1.00 0.00 H new ATOM 0 HH TYR A 42 -7.615 3.102 16.278 1.00 0.00 H new