USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 279 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 128:sc= 1.39 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0134 USER MOD Single : A 12 GLN : amide:sc= -0.0824 X(o=-0.082,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 168:sc= -0.459 (180deg=-0.86) USER MOD Single : A 16 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0296) USER MOD Single : A 20 THR OG1 : rot 84:sc= 1.2 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0189 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -120:sc= 0.0906 USER MOD Single : A 26 SER OG : rot 180:sc= -0.179 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= -3.26 X(o=-3.3,f=-3.2!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0618 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 12.863 7.291 -0.549 1.00 0.00 N ATOM 43 CA CYS A 4 11.423 7.275 -0.778 1.00 0.00 C ATOM 44 C CYS A 4 10.889 5.846 -0.778 1.00 0.00 C ATOM 45 O CYS A 4 11.333 5.006 -1.560 1.00 0.00 O ATOM 46 CB CYS A 4 11.089 7.956 -2.106 1.00 0.00 C ATOM 47 SG CYS A 4 11.324 9.763 -2.095 1.00 0.00 S ATOM 0 HA CYS A 4 10.945 7.823 0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.711 7.524 -2.890 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.053 7.737 -2.364 1.00 0.00 H new ATOM 52 N THR A 5 9.932 5.578 0.105 1.00 0.00 N ATOM 53 CA THR A 5 9.335 4.251 0.207 1.00 0.00 C ATOM 54 C THR A 5 8.703 3.836 -1.118 1.00 0.00 C ATOM 55 O THR A 5 7.753 4.464 -1.587 1.00 0.00 O ATOM 56 CB THR A 5 8.284 4.225 1.317 1.00 0.00 C ATOM 57 OG1 THR A 5 7.322 5.246 1.121 1.00 0.00 O ATOM 58 CG2 THR A 5 8.871 4.408 2.701 1.00 0.00 C ATOM 0 H THR A 5 9.553 6.262 0.760 1.00 0.00 H new ATOM 0 HA THR A 5 10.126 3.542 0.450 1.00 0.00 H new ATOM 0 HB THR A 5 7.828 3.236 1.260 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.423 4.857 1.144 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.072 4.380 3.442 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.582 3.607 2.903 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.382 5.369 2.755 1.00 0.00 H new ATOM 66 N THR A 6 9.236 2.777 -1.717 1.00 0.00 N ATOM 67 CA THR A 6 8.723 2.280 -2.989 1.00 0.00 C ATOM 68 C THR A 6 7.921 0.999 -2.790 1.00 0.00 C ATOM 69 O THR A 6 8.404 0.038 -2.191 1.00 0.00 O ATOM 70 CB THR A 6 9.875 2.029 -3.964 1.00 0.00 C ATOM 71 OG1 THR A 6 11.057 1.682 -3.264 1.00 0.00 O ATOM 72 CG2 THR A 6 10.193 3.224 -4.836 1.00 0.00 C ATOM 0 H THR A 6 10.023 2.246 -1.343 1.00 0.00 H new ATOM 0 HA THR A 6 8.061 3.039 -3.407 1.00 0.00 H new ATOM 0 HB THR A 6 9.539 1.212 -4.603 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.782 1.524 -3.904 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.019 2.978 -5.503 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.315 3.487 -5.426 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.474 4.069 -4.207 1.00 0.00 H new ATOM 80 N GLY A 7 6.692 0.992 -3.298 1.00 0.00 N ATOM 81 CA GLY A 7 5.841 -0.176 -3.167 1.00 0.00 C ATOM 82 C GLY A 7 4.418 0.089 -3.622 1.00 0.00 C ATOM 83 O GLY A 7 4.118 1.173 -4.122 1.00 0.00 O ATOM 0 H GLY A 7 6.271 1.775 -3.798 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.260 -0.994 -3.752 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.832 -0.500 -2.126 1.00 0.00 H new ATOM 87 N PRO A 8 3.511 -0.889 -3.459 1.00 0.00 N ATOM 88 CA PRO A 8 2.109 -0.741 -3.862 1.00 0.00 C ATOM 89 C PRO A 8 1.364 0.272 -2.999 1.00 0.00 C ATOM 90 O PRO A 8 0.403 0.897 -3.447 1.00 0.00 O ATOM 91 CB PRO A 8 1.528 -2.143 -3.662 1.00 0.00 C ATOM 92 CG PRO A 8 2.406 -2.776 -2.640 1.00 0.00 C ATOM 93 CD PRO A 8 3.781 -2.214 -2.870 1.00 0.00 C ATOM 0 HA PRO A 8 2.016 -0.370 -4.883 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.494 -2.098 -3.321 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.533 -2.710 -4.593 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.056 -2.552 -1.632 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.406 -3.861 -2.743 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.344 -2.134 -1.940 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.365 -2.842 -3.543 1.00 0.00 H new ATOM 101 N CYS A 9 1.815 0.430 -1.759 1.00 0.00 N ATOM 102 CA CYS A 9 1.193 1.368 -0.832 1.00 0.00 C ATOM 103 C CYS A 9 1.741 2.778 -1.030 1.00 0.00 C ATOM 104 O CYS A 9 1.059 3.764 -0.750 1.00 0.00 O ATOM 105 CB CYS A 9 1.424 0.918 0.612 1.00 0.00 C ATOM 106 SG CYS A 9 0.098 -0.135 1.285 1.00 0.00 S ATOM 0 H CYS A 9 2.610 -0.080 -1.373 1.00 0.00 H new ATOM 0 HA CYS A 9 0.122 1.383 -1.036 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.367 0.374 0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.529 1.800 1.244 1.00 0.00 H new ATOM 111 N CYS A 10 2.977 2.866 -1.512 1.00 0.00 N ATOM 112 CA CYS A 10 3.615 4.157 -1.744 1.00 0.00 C ATOM 113 C CYS A 10 3.605 4.513 -3.227 1.00 0.00 C ATOM 114 O CYS A 10 3.342 3.664 -4.078 1.00 0.00 O ATOM 115 CB CYS A 10 5.055 4.142 -1.223 1.00 0.00 C ATOM 116 SG CYS A 10 5.264 3.289 0.374 1.00 0.00 S ATOM 0 H CYS A 10 3.556 2.060 -1.749 1.00 0.00 H new ATOM 0 HA CYS A 10 3.047 4.914 -1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.693 3.661 -1.965 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.403 5.170 -1.121 1.00 0.00 H new ATOM 121 N ARG A 11 3.895 5.775 -3.527 1.00 0.00 N ATOM 122 CA ARG A 11 3.922 6.250 -4.906 1.00 0.00 C ATOM 123 C ARG A 11 4.288 7.729 -4.959 1.00 0.00 C ATOM 124 O ARG A 11 3.712 8.546 -4.239 1.00 0.00 O ATOM 125 CB ARG A 11 2.564 6.024 -5.574 1.00 0.00 C ATOM 126 CG ARG A 11 2.664 5.671 -7.049 1.00 0.00 C ATOM 127 CD ARG A 11 3.297 4.304 -7.253 1.00 0.00 C ATOM 128 NE ARG A 11 4.085 4.243 -8.482 1.00 0.00 N ATOM 129 CZ ARG A 11 4.975 3.289 -8.745 1.00 0.00 C ATOM 130 NH1 ARG A 11 5.194 2.316 -7.870 1.00 0.00 N ATOM 131 NH2 ARG A 11 5.649 3.309 -9.887 1.00 0.00 N ATOM 0 H ARG A 11 4.115 6.489 -2.832 1.00 0.00 H new ATOM 0 HA ARG A 11 4.681 5.684 -5.446 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.040 5.223 -5.052 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.960 6.925 -5.464 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.670 5.683 -7.495 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.254 6.427 -7.566 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.935 4.069 -6.401 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.516 3.544 -7.285 1.00 0.00 H new ATOM 0 HE ARG A 11 3.945 4.974 -9.179 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.679 2.296 -6.990 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.877 1.588 -8.078 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.485 4.055 -10.563 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.331 2.578 -10.089 1.00 0.00 H new ATOM 145 N GLN A 12 5.251 8.069 -5.812 1.00 0.00 N ATOM 146 CA GLN A 12 5.695 9.453 -5.957 1.00 0.00 C ATOM 147 C GLN A 12 6.334 9.968 -4.669 1.00 0.00 C ATOM 148 O GLN A 12 6.526 11.172 -4.500 1.00 0.00 O ATOM 149 CB GLN A 12 4.517 10.347 -6.337 1.00 0.00 C ATOM 150 CG GLN A 12 4.407 10.611 -7.830 1.00 0.00 C ATOM 151 CD GLN A 12 5.373 11.679 -8.305 1.00 0.00 C ATOM 152 OE1 GLN A 12 6.218 11.430 -9.164 1.00 0.00 O ATOM 153 NE2 GLN A 12 5.251 12.878 -7.746 1.00 0.00 N ATOM 0 H GLN A 12 5.739 7.405 -6.413 1.00 0.00 H new ATOM 0 HA GLN A 12 6.444 9.481 -6.748 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.594 9.883 -5.990 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.611 11.299 -5.815 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.597 9.686 -8.374 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.388 10.916 -8.067 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.536 13.040 -7.037 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.873 13.637 -8.026 1.00 0.00 H new ATOM 162 N CYS A 13 6.656 9.050 -3.763 1.00 0.00 N ATOM 163 CA CYS A 13 7.270 9.404 -2.485 1.00 0.00 C ATOM 164 C CYS A 13 6.234 9.989 -1.530 1.00 0.00 C ATOM 165 O CYS A 13 6.280 11.173 -1.194 1.00 0.00 O ATOM 166 CB CYS A 13 8.418 10.398 -2.690 1.00 0.00 C ATOM 167 SG CYS A 13 9.595 10.472 -1.302 1.00 0.00 S ATOM 0 H CYS A 13 6.501 8.050 -3.890 1.00 0.00 H new ATOM 0 HA CYS A 13 7.674 8.493 -2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.959 10.129 -3.597 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.000 11.392 -2.851 1.00 0.00 H new ATOM 172 N LYS A 14 5.300 9.149 -1.097 1.00 0.00 N ATOM 173 CA LYS A 14 4.249 9.576 -0.181 1.00 0.00 C ATOM 174 C LYS A 14 3.356 8.401 0.204 1.00 0.00 C ATOM 175 O LYS A 14 2.567 7.917 -0.608 1.00 0.00 O ATOM 176 CB LYS A 14 3.408 10.685 -0.816 1.00 0.00 C ATOM 177 CG LYS A 14 2.779 11.627 0.197 1.00 0.00 C ATOM 178 CD LYS A 14 1.598 12.376 -0.398 1.00 0.00 C ATOM 179 CE LYS A 14 2.019 13.726 -0.955 1.00 0.00 C ATOM 180 NZ LYS A 14 3.229 13.620 -1.816 1.00 0.00 N ATOM 0 H LYS A 14 5.250 8.167 -1.366 1.00 0.00 H new ATOM 0 HA LYS A 14 4.722 9.962 0.722 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.036 11.262 -1.495 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.620 10.233 -1.417 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.450 11.060 1.068 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.526 12.341 0.545 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.149 11.778 -1.191 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.834 12.519 0.366 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.199 14.152 -1.533 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.219 14.412 -0.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.365 14.511 -2.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.062 13.435 -1.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.106 12.840 -2.493 1.00 0.00 H new ATOM 194 N LEU A 15 3.487 7.945 1.446 1.00 0.00 N ATOM 195 CA LEU A 15 2.693 6.825 1.938 1.00 0.00 C ATOM 196 C LEU A 15 1.201 7.115 1.811 1.00 0.00 C ATOM 197 O LEU A 15 0.724 8.167 2.236 1.00 0.00 O ATOM 198 CB LEU A 15 3.046 6.525 3.397 1.00 0.00 C ATOM 199 CG LEU A 15 3.103 5.040 3.757 1.00 0.00 C ATOM 200 CD1 LEU A 15 4.185 4.783 4.794 1.00 0.00 C ATOM 201 CD2 LEU A 15 1.751 4.563 4.265 1.00 0.00 C ATOM 0 H LEU A 15 4.136 8.334 2.130 1.00 0.00 H new ATOM 0 HA LEU A 15 2.926 5.952 1.328 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.013 6.975 3.621 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.312 7.011 4.040 1.00 0.00 H new ATOM 0 HG LEU A 15 3.350 4.477 2.857 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.211 3.721 5.038 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.152 5.087 4.394 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.969 5.357 5.695 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.810 3.504 4.516 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.474 5.132 5.153 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.999 4.711 3.490 1.00 0.00 H new ATOM 213 N LYS A 16 0.468 6.175 1.222 1.00 0.00 N ATOM 214 CA LYS A 16 -0.970 6.330 1.039 1.00 0.00 C ATOM 215 C LYS A 16 -1.679 6.481 2.383 1.00 0.00 C ATOM 216 O LYS A 16 -1.251 5.910 3.386 1.00 0.00 O ATOM 217 CB LYS A 16 -1.541 5.130 0.280 1.00 0.00 C ATOM 218 CG LYS A 16 -1.537 5.306 -1.229 1.00 0.00 C ATOM 219 CD LYS A 16 -1.727 3.979 -1.946 1.00 0.00 C ATOM 220 CE LYS A 16 -1.427 4.101 -3.431 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.333 5.073 -4.103 1.00 0.00 N ATOM 0 H LYS A 16 0.847 5.298 0.864 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.140 7.235 0.456 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.964 4.241 0.535 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.563 4.953 0.614 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.332 5.994 -1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.595 5.758 -1.541 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.074 3.228 -1.502 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.751 3.633 -1.808 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.392 4.415 -3.568 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.529 3.124 -3.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.141 5.077 -5.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.322 4.797 -3.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.169 6.025 -3.716 1.00 0.00 H new ATOM 235 N PRO A 17 -2.777 7.256 2.422 1.00 0.00 N ATOM 236 CA PRO A 17 -3.543 7.479 3.653 1.00 0.00 C ATOM 237 C PRO A 17 -3.990 6.174 4.301 1.00 0.00 C ATOM 238 O PRO A 17 -4.303 5.202 3.613 1.00 0.00 O ATOM 239 CB PRO A 17 -4.760 8.281 3.181 1.00 0.00 C ATOM 240 CG PRO A 17 -4.323 8.930 1.914 1.00 0.00 C ATOM 241 CD PRO A 17 -3.357 7.975 1.272 1.00 0.00 C ATOM 0 HA PRO A 17 -2.949 7.988 4.412 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.621 7.633 3.016 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.057 9.022 3.923 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.174 9.123 1.261 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.849 9.891 2.111 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.860 7.295 0.585 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.593 8.500 0.699 1.00 0.00 H new ATOM 249 N ALA A 18 -4.019 6.160 5.630 1.00 0.00 N ATOM 250 CA ALA A 18 -4.430 4.976 6.373 1.00 0.00 C ATOM 251 C ALA A 18 -5.851 4.563 6.004 1.00 0.00 C ATOM 252 O ALA A 18 -6.812 5.270 6.307 1.00 0.00 O ATOM 253 CB ALA A 18 -4.323 5.229 7.870 1.00 0.00 C ATOM 0 H ALA A 18 -3.762 6.956 6.214 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.761 4.158 6.105 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.633 4.336 8.413 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.291 5.469 8.126 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.968 6.063 8.145 1.00 0.00 H new ATOM 259 N GLY A 19 -5.976 3.415 5.347 1.00 0.00 N ATOM 260 CA GLY A 19 -7.282 2.927 4.945 1.00 0.00 C ATOM 261 C GLY A 19 -7.449 2.878 3.438 1.00 0.00 C ATOM 262 O GLY A 19 -8.571 2.818 2.934 1.00 0.00 O ATOM 0 H GLY A 19 -5.195 2.813 5.085 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.435 1.929 5.356 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.053 3.569 5.371 1.00 0.00 H new ATOM 266 N THR A 20 -6.332 2.902 2.715 1.00 0.00 N ATOM 267 CA THR A 20 -6.364 2.858 1.258 1.00 0.00 C ATOM 268 C THR A 20 -5.825 1.527 0.744 1.00 0.00 C ATOM 269 O THR A 20 -4.766 1.069 1.172 1.00 0.00 O ATOM 270 CB THR A 20 -5.547 4.012 0.674 1.00 0.00 C ATOM 271 OG1 THR A 20 -5.844 5.225 1.343 1.00 0.00 O ATOM 272 CG2 THR A 20 -5.791 4.230 -0.803 1.00 0.00 C ATOM 0 H THR A 20 -5.395 2.952 3.115 1.00 0.00 H new ATOM 0 HA THR A 20 -7.401 2.959 0.938 1.00 0.00 H new ATOM 0 HB THR A 20 -4.504 3.729 0.815 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.311 5.286 2.163 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.181 5.063 -1.154 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.524 3.328 -1.353 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.844 4.457 -0.968 1.00 0.00 H new ATOM 280 N THR A 21 -6.562 0.911 -0.174 1.00 0.00 N ATOM 281 CA THR A 21 -6.160 -0.370 -0.746 1.00 0.00 C ATOM 282 C THR A 21 -4.765 -0.284 -1.358 1.00 0.00 C ATOM 283 O THR A 21 -4.276 0.804 -1.665 1.00 0.00 O ATOM 284 CB THR A 21 -7.166 -0.815 -1.807 1.00 0.00 C ATOM 285 OG1 THR A 21 -6.842 -2.104 -2.297 1.00 0.00 O ATOM 286 CG2 THR A 21 -7.238 0.122 -2.992 1.00 0.00 C ATOM 0 H THR A 21 -7.441 1.278 -0.538 1.00 0.00 H new ATOM 0 HA THR A 21 -6.138 -1.105 0.058 1.00 0.00 H new ATOM 0 HB THR A 21 -8.134 -0.816 -1.305 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.498 -2.371 -2.974 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.970 -0.252 -3.707 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.535 1.115 -2.653 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.260 0.180 -3.470 1.00 0.00 H new ATOM 294 N CYS A 22 -4.129 -1.438 -1.531 1.00 0.00 N ATOM 295 CA CYS A 22 -2.790 -1.495 -2.106 1.00 0.00 C ATOM 296 C CYS A 22 -2.581 -2.798 -2.870 1.00 0.00 C ATOM 297 O CYS A 22 -1.464 -3.307 -2.954 1.00 0.00 O ATOM 298 CB CYS A 22 -1.735 -1.359 -1.008 1.00 0.00 C ATOM 299 SG CYS A 22 -1.721 -2.737 0.185 1.00 0.00 S ATOM 0 H CYS A 22 -4.519 -2.347 -1.281 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.686 -0.665 -2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.751 -1.284 -1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.905 -0.427 -0.469 1.00 0.00 H new ATOM 304 N TRP A 23 -3.664 -3.334 -3.426 1.00 0.00 N ATOM 305 CA TRP A 23 -3.598 -4.578 -4.182 1.00 0.00 C ATOM 306 C TRP A 23 -4.957 -4.924 -4.781 1.00 0.00 C ATOM 307 O TRP A 23 -5.960 -4.273 -4.486 1.00 0.00 O ATOM 308 CB TRP A 23 -3.117 -5.720 -3.285 1.00 0.00 C ATOM 309 CG TRP A 23 -2.225 -6.695 -3.991 1.00 0.00 C ATOM 310 CD1 TRP A 23 -1.336 -6.417 -4.989 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.136 -8.104 -3.754 1.00 0.00 C ATOM 312 NE1 TRP A 23 -0.699 -7.567 -5.387 1.00 0.00 N ATOM 313 CE2 TRP A 23 -1.172 -8.617 -4.644 1.00 0.00 C ATOM 314 CE3 TRP A 23 -2.776 -8.983 -2.875 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -0.835 -9.967 -4.679 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.440 -10.323 -2.911 1.00 0.00 C ATOM 317 CH2 TRP A 23 -1.477 -10.804 -3.807 1.00 0.00 C ATOM 0 H TRP A 23 -4.597 -2.925 -3.366 1.00 0.00 H new ATOM 0 HA TRP A 23 -2.887 -4.441 -4.997 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.583 -5.302 -2.432 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.983 -6.251 -2.890 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.159 -5.436 -5.405 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.011 -7.629 -6.117 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.520 -8.621 -2.180 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.093 -10.341 -5.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.928 -11.011 -2.237 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.236 -11.857 -3.810 1.00 0.00 H new ATOM 328 N LYS A 24 -4.983 -5.952 -5.622 1.00 0.00 N ATOM 329 CA LYS A 24 -6.220 -6.385 -6.261 1.00 0.00 C ATOM 330 C LYS A 24 -5.989 -7.640 -7.098 1.00 0.00 C ATOM 331 O LYS A 24 -6.022 -7.594 -8.328 1.00 0.00 O ATOM 332 CB LYS A 24 -6.783 -5.266 -7.139 1.00 0.00 C ATOM 333 CG LYS A 24 -5.757 -4.657 -8.081 1.00 0.00 C ATOM 334 CD LYS A 24 -6.126 -3.231 -8.459 1.00 0.00 C ATOM 335 CE LYS A 24 -4.917 -2.459 -8.964 1.00 0.00 C ATOM 336 NZ LYS A 24 -5.085 -0.990 -8.789 1.00 0.00 N ATOM 0 H LYS A 24 -4.162 -6.501 -5.877 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.942 -6.621 -5.479 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.614 -5.659 -7.725 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.187 -4.482 -6.499 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.775 -4.667 -7.607 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.682 -5.266 -8.982 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.898 -3.245 -9.229 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.549 -2.722 -7.593 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.026 -2.789 -8.430 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.757 -2.683 -10.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.240 -0.499 -9.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.920 -0.670 -9.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.212 -0.773 -7.780 1.00 0.00 H new ATOM 350 N THR A 25 -5.755 -8.760 -6.422 1.00 0.00 N ATOM 351 CA THR A 25 -5.520 -10.028 -7.102 1.00 0.00 C ATOM 352 C THR A 25 -6.796 -10.532 -7.769 1.00 0.00 C ATOM 353 O THR A 25 -7.389 -11.519 -7.332 1.00 0.00 O ATOM 354 CB THR A 25 -4.998 -11.072 -6.113 1.00 0.00 C ATOM 355 OG1 THR A 25 -5.502 -10.826 -4.812 1.00 0.00 O ATOM 356 CG2 THR A 25 -3.487 -11.106 -6.021 1.00 0.00 C ATOM 0 H THR A 25 -5.723 -8.815 -5.404 1.00 0.00 H new ATOM 0 HA THR A 25 -4.769 -9.864 -7.875 1.00 0.00 H new ATOM 0 HB THR A 25 -5.345 -12.032 -6.496 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.756 -10.674 -4.195 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.183 -11.867 -5.303 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.068 -11.342 -6.999 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.120 -10.133 -5.695 1.00 0.00 H new ATOM 364 N SER A 26 -7.214 -9.844 -8.830 1.00 0.00 N ATOM 365 CA SER A 26 -8.422 -10.208 -9.569 1.00 0.00 C ATOM 366 C SER A 26 -9.674 -9.744 -8.835 1.00 0.00 C ATOM 367 O SER A 26 -10.495 -9.009 -9.385 1.00 0.00 O ATOM 368 CB SER A 26 -8.483 -11.721 -9.803 1.00 0.00 C ATOM 369 OG SER A 26 -7.195 -12.248 -10.072 1.00 0.00 O ATOM 0 H SER A 26 -6.730 -9.026 -9.199 1.00 0.00 H new ATOM 0 HA SER A 26 -8.381 -9.705 -10.535 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.904 -12.211 -8.925 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.149 -11.936 -10.638 1.00 0.00 H new ATOM 0 HG SER A 26 -7.261 -13.215 -10.216 1.00 0.00 H new ATOM 375 N VAL A 27 -9.813 -10.178 -7.591 1.00 0.00 N ATOM 376 CA VAL A 27 -10.965 -9.811 -6.775 1.00 0.00 C ATOM 377 C VAL A 27 -10.538 -9.400 -5.370 1.00 0.00 C ATOM 378 O VAL A 27 -11.025 -8.408 -4.827 1.00 0.00 O ATOM 379 CB VAL A 27 -11.975 -10.969 -6.674 1.00 0.00 C ATOM 380 CG1 VAL A 27 -13.254 -10.505 -5.995 1.00 0.00 C ATOM 381 CG2 VAL A 27 -12.271 -11.540 -8.052 1.00 0.00 C ATOM 0 H VAL A 27 -9.142 -10.786 -7.122 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.442 -8.964 -7.268 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.535 -11.759 -6.065 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -13.955 -11.337 -5.933 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -13.024 -10.148 -4.991 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -13.701 -9.697 -6.574 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -12.987 -12.357 -7.961 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -12.690 -10.759 -8.687 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -11.349 -11.913 -8.497 1.00 0.00 H new ATOM 391 N SER A 28 -9.629 -10.171 -4.789 1.00 0.00 N ATOM 392 CA SER A 28 -9.134 -9.892 -3.445 1.00 0.00 C ATOM 393 C SER A 28 -8.128 -8.745 -3.461 1.00 0.00 C ATOM 394 O SER A 28 -7.420 -8.541 -4.446 1.00 0.00 O ATOM 395 CB SER A 28 -8.489 -11.143 -2.847 1.00 0.00 C ATOM 396 OG SER A 28 -8.762 -11.245 -1.460 1.00 0.00 O ATOM 0 H SER A 28 -9.218 -10.996 -5.227 1.00 0.00 H new ATOM 0 HA SER A 28 -9.982 -9.598 -2.827 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.862 -12.029 -3.360 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.411 -11.112 -3.007 1.00 0.00 H new ATOM 0 HG SER A 28 -8.340 -12.054 -1.102 1.00 0.00 H new ATOM 402 N SER A 29 -8.071 -8.000 -2.361 1.00 0.00 N ATOM 403 CA SER A 29 -7.152 -6.874 -2.247 1.00 0.00 C ATOM 404 C SER A 29 -6.681 -6.702 -0.806 1.00 0.00 C ATOM 405 O SER A 29 -7.070 -7.464 0.079 1.00 0.00 O ATOM 406 CB SER A 29 -7.824 -5.589 -2.733 1.00 0.00 C ATOM 407 OG SER A 29 -9.163 -5.508 -2.278 1.00 0.00 O ATOM 0 H SER A 29 -8.651 -8.156 -1.536 1.00 0.00 H new ATOM 0 HA SER A 29 -6.284 -7.080 -2.873 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.263 -4.725 -2.377 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.804 -5.555 -3.822 1.00 0.00 H new ATOM 0 HG SER A 29 -9.569 -4.677 -2.601 1.00 0.00 H new ATOM 413 N HIS A 30 -5.842 -5.696 -0.578 1.00 0.00 N ATOM 414 CA HIS A 30 -5.320 -5.426 0.757 1.00 0.00 C ATOM 415 C HIS A 30 -5.458 -3.948 1.106 1.00 0.00 C ATOM 416 O HIS A 30 -5.134 -3.076 0.300 1.00 0.00 O ATOM 417 CB HIS A 30 -3.853 -5.850 0.848 1.00 0.00 C ATOM 418 CG HIS A 30 -3.669 -7.280 1.252 1.00 0.00 C ATOM 419 ND1 HIS A 30 -3.129 -7.657 2.464 1.00 0.00 N ATOM 420 CD2 HIS A 30 -3.958 -8.430 0.597 1.00 0.00 C ATOM 421 CE1 HIS A 30 -3.093 -8.976 2.536 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.591 -9.468 1.417 1.00 0.00 N ATOM 0 H HIS A 30 -5.510 -5.056 -1.299 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.903 -6.005 1.473 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.376 -5.690 -0.119 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.342 -5.209 1.566 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.396 -8.514 -0.387 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.720 -9.553 3.369 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.688 -10.459 1.197 1.00 0.00 H new ATOM 431 N TYR A 31 -5.942 -3.674 2.313 1.00 0.00 N ATOM 432 CA TYR A 31 -6.125 -2.301 2.770 1.00 0.00 C ATOM 433 C TYR A 31 -4.883 -1.797 3.499 1.00 0.00 C ATOM 434 O TYR A 31 -4.447 -2.390 4.485 1.00 0.00 O ATOM 435 CB TYR A 31 -7.344 -2.206 3.689 1.00 0.00 C ATOM 436 CG TYR A 31 -8.614 -1.811 2.970 1.00 0.00 C ATOM 437 CD1 TYR A 31 -9.035 -2.498 1.838 1.00 0.00 C ATOM 438 CD2 TYR A 31 -9.392 -0.753 3.422 1.00 0.00 C ATOM 439 CE1 TYR A 31 -10.195 -2.140 1.176 1.00 0.00 C ATOM 440 CE2 TYR A 31 -10.553 -0.390 2.767 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.950 -1.086 1.645 1.00 0.00 C ATOM 442 OH TYR A 31 -12.106 -0.727 0.990 1.00 0.00 O ATOM 0 H TYR A 31 -6.215 -4.384 2.992 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.288 -1.673 1.894 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.497 -3.169 4.177 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.140 -1.479 4.475 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.447 -3.325 1.469 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.084 -0.205 4.300 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.508 -2.683 0.296 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.147 0.435 3.132 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.520 0.033 1.449 1.00 0.00 H new ATOM 452 N CYS A 32 -4.321 -0.698 3.007 1.00 0.00 N ATOM 453 CA CYS A 32 -3.131 -0.112 3.613 1.00 0.00 C ATOM 454 C CYS A 32 -3.487 0.638 4.892 1.00 0.00 C ATOM 455 O CYS A 32 -4.511 1.318 4.958 1.00 0.00 O ATOM 456 CB CYS A 32 -2.443 0.835 2.628 1.00 0.00 C ATOM 457 SG CYS A 32 -0.637 0.944 2.839 1.00 0.00 S ATOM 0 H CYS A 32 -4.670 -0.195 2.191 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.446 -0.922 3.865 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.660 0.505 1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.872 1.831 2.738 1.00 0.00 H new ATOM 462 N THR A 33 -2.637 0.512 5.905 1.00 0.00 N ATOM 463 CA THR A 33 -2.865 1.181 7.180 1.00 0.00 C ATOM 464 C THR A 33 -2.111 2.507 7.250 1.00 0.00 C ATOM 465 O THR A 33 -1.902 3.055 8.333 1.00 0.00 O ATOM 466 CB THR A 33 -2.436 0.277 8.337 1.00 0.00 C ATOM 467 OG1 THR A 33 -1.024 0.230 8.438 1.00 0.00 O ATOM 468 CG2 THR A 33 -2.934 -1.145 8.201 1.00 0.00 C ATOM 0 H THR A 33 -1.785 -0.047 5.868 1.00 0.00 H new ATOM 0 HA THR A 33 -3.932 1.389 7.263 1.00 0.00 H new ATOM 0 HB THR A 33 -2.882 0.717 9.229 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.769 -0.351 9.184 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.595 -1.733 9.054 1.00 0.00 H new ATOM 0 HG22 THR A 33 -4.024 -1.147 8.169 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.543 -1.581 7.282 1.00 0.00 H new ATOM 476 N GLY A 34 -1.706 3.022 6.091 1.00 0.00 N ATOM 477 CA GLY A 34 -0.982 4.281 6.048 1.00 0.00 C ATOM 478 C GLY A 34 0.196 4.313 7.004 1.00 0.00 C ATOM 479 O GLY A 34 0.544 5.367 7.536 1.00 0.00 O ATOM 0 H GLY A 34 -1.867 2.590 5.181 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.625 4.456 5.033 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.664 5.096 6.291 1.00 0.00 H new ATOM 483 N ARG A 35 0.809 3.154 7.224 1.00 0.00 N ATOM 484 CA ARG A 35 1.953 3.054 8.123 1.00 0.00 C ATOM 485 C ARG A 35 3.241 2.823 7.344 1.00 0.00 C ATOM 486 O ARG A 35 4.122 3.682 7.307 1.00 0.00 O ATOM 487 CB ARG A 35 1.741 1.920 9.128 1.00 0.00 C ATOM 488 CG ARG A 35 0.837 2.298 10.290 1.00 0.00 C ATOM 489 CD ARG A 35 1.636 2.854 11.458 1.00 0.00 C ATOM 490 NE ARG A 35 0.976 2.608 12.738 1.00 0.00 N ATOM 491 CZ ARG A 35 0.882 1.408 13.306 1.00 0.00 C ATOM 492 NH1 ARG A 35 1.403 0.342 12.711 1.00 0.00 N ATOM 493 NH2 ARG A 35 0.265 1.273 14.472 1.00 0.00 N ATOM 0 H ARG A 35 0.533 2.272 6.792 1.00 0.00 H new ATOM 0 HA ARG A 35 2.041 3.997 8.662 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.313 1.062 8.610 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.709 1.606 9.519 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.109 3.039 9.960 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.275 1.422 10.616 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.627 2.401 11.468 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.777 3.926 11.323 1.00 0.00 H new ATOM 0 HE ARG A 35 0.563 3.403 13.225 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.878 0.440 11.814 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.328 -0.575 13.151 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.138 2.089 14.933 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.193 0.353 14.907 1.00 0.00 H new ATOM 507 N SER A 36 3.342 1.656 6.725 1.00 0.00 N ATOM 508 CA SER A 36 4.522 1.301 5.944 1.00 0.00 C ATOM 509 C SER A 36 4.135 0.906 4.522 1.00 0.00 C ATOM 510 O SER A 36 2.955 0.752 4.209 1.00 0.00 O ATOM 511 CB SER A 36 5.277 0.153 6.616 1.00 0.00 C ATOM 512 OG SER A 36 6.276 0.644 7.493 1.00 0.00 O ATOM 0 H SER A 36 2.620 0.936 6.747 1.00 0.00 H new ATOM 0 HA SER A 36 5.171 2.175 5.895 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.577 -0.472 7.171 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.735 -0.480 5.856 1.00 0.00 H new ATOM 0 HG SER A 36 6.743 -0.109 7.911 1.00 0.00 H new ATOM 518 N CYS A 37 5.138 0.745 3.665 1.00 0.00 N ATOM 519 CA CYS A 37 4.904 0.368 2.276 1.00 0.00 C ATOM 520 C CYS A 37 4.470 -1.091 2.174 1.00 0.00 C ATOM 521 O CYS A 37 3.695 -1.458 1.291 1.00 0.00 O ATOM 522 CB CYS A 37 6.167 0.598 1.444 1.00 0.00 C ATOM 523 SG CYS A 37 5.865 1.423 -0.152 1.00 0.00 S ATOM 0 H CYS A 37 6.121 0.870 3.908 1.00 0.00 H new ATOM 0 HA CYS A 37 4.102 0.994 1.885 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.867 1.198 2.025 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.648 -0.363 1.259 1.00 0.00 H new ATOM 528 N GLU A 38 4.975 -1.918 3.084 1.00 0.00 N ATOM 529 CA GLU A 38 4.639 -3.337 3.096 1.00 0.00 C ATOM 530 C GLU A 38 3.181 -3.549 3.491 1.00 0.00 C ATOM 531 O GLU A 38 2.796 -3.309 4.635 1.00 0.00 O ATOM 532 CB GLU A 38 5.555 -4.090 4.062 1.00 0.00 C ATOM 533 CG GLU A 38 5.782 -5.543 3.678 1.00 0.00 C ATOM 534 CD GLU A 38 6.812 -5.701 2.577 1.00 0.00 C ATOM 535 OE1 GLU A 38 6.666 -6.632 1.757 1.00 0.00 O ATOM 536 OE2 GLU A 38 7.763 -4.893 2.534 1.00 0.00 O ATOM 0 H GLU A 38 5.618 -1.630 3.822 1.00 0.00 H new ATOM 0 HA GLU A 38 4.783 -3.727 2.089 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.518 -3.581 4.108 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.125 -4.050 5.063 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.106 -6.101 4.557 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.838 -5.981 3.353 1.00 0.00 H new ATOM 543 N CYS A 39 2.375 -4.000 2.535 1.00 0.00 N ATOM 544 CA CYS A 39 0.959 -4.244 2.783 1.00 0.00 C ATOM 545 C CYS A 39 0.770 -5.338 3.831 1.00 0.00 C ATOM 546 O CYS A 39 1.644 -6.184 4.021 1.00 0.00 O ATOM 547 CB CYS A 39 0.253 -4.640 1.484 1.00 0.00 C ATOM 548 SG CYS A 39 0.222 -3.324 0.224 1.00 0.00 S ATOM 0 H CYS A 39 2.678 -4.204 1.583 1.00 0.00 H new ATOM 0 HA CYS A 39 0.518 -3.322 3.162 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.748 -5.517 1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.772 -4.932 1.714 1.00 0.00 H new ATOM 553 N PRO A 40 -0.379 -5.335 4.528 1.00 0.00 N ATOM 554 CA PRO A 40 -0.678 -6.333 5.561 1.00 0.00 C ATOM 555 C PRO A 40 -0.889 -7.725 4.975 1.00 0.00 C ATOM 556 O PRO A 40 -0.881 -7.905 3.758 1.00 0.00 O ATOM 557 CB PRO A 40 -1.973 -5.817 6.194 1.00 0.00 C ATOM 558 CG PRO A 40 -2.607 -4.982 5.137 1.00 0.00 C ATOM 559 CD PRO A 40 -1.475 -4.363 4.365 1.00 0.00 C ATOM 0 HA PRO A 40 0.142 -6.443 6.270 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.623 -6.640 6.491 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.769 -5.232 7.091 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.238 -5.588 4.487 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.246 -4.215 5.576 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.734 -4.222 3.316 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.206 -3.384 4.762 1.00 0.00 H new ATOM 567 N SER A 41 -1.078 -8.708 5.850 1.00 0.00 N ATOM 568 CA SER A 41 -1.291 -10.084 5.419 1.00 0.00 C ATOM 569 C SER A 41 -2.731 -10.518 5.675 1.00 0.00 C ATOM 570 O SER A 41 -2.992 -11.676 6.004 1.00 0.00 O ATOM 571 CB SER A 41 -0.327 -11.023 6.146 1.00 0.00 C ATOM 572 OG SER A 41 0.948 -11.025 5.527 1.00 0.00 O ATOM 0 H SER A 41 -1.088 -8.577 6.861 1.00 0.00 H new ATOM 0 HA SER A 41 -1.100 -10.136 4.347 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.229 -10.714 7.187 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.734 -12.034 6.151 1.00 0.00 H new ATOM 0 HG SER A 41 1.546 -11.632 6.012 1.00 0.00 H new ATOM 578 N TYR A 42 -3.662 -9.582 5.522 1.00 0.00 N ATOM 579 CA TYR A 42 -5.076 -9.869 5.736 1.00 0.00 C ATOM 580 C TYR A 42 -5.948 -9.037 4.798 1.00 0.00 C ATOM 581 O TYR A 42 -5.598 -7.910 4.448 1.00 0.00 O ATOM 582 CB TYR A 42 -5.460 -9.588 7.190 1.00 0.00 C ATOM 583 CG TYR A 42 -4.729 -10.457 8.189 1.00 0.00 C ATOM 584 CD1 TYR A 42 -5.205 -11.720 8.519 1.00 0.00 C ATOM 585 CD2 TYR A 42 -3.563 -10.015 8.801 1.00 0.00 C ATOM 586 CE1 TYR A 42 -4.539 -12.517 9.432 1.00 0.00 C ATOM 587 CE2 TYR A 42 -2.891 -10.806 9.714 1.00 0.00 C ATOM 588 CZ TYR A 42 -3.384 -12.055 10.026 1.00 0.00 C ATOM 589 OH TYR A 42 -2.718 -12.846 10.934 1.00 0.00 O ATOM 0 H TYR A 42 -3.463 -8.619 5.251 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.244 -10.924 5.520 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.257 -8.541 7.415 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -6.533 -9.737 7.309 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -6.109 -12.085 8.055 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.175 -9.037 8.559 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.922 -13.496 9.678 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.985 -10.448 10.180 1.00 0.00 H new ATOM 0 HH TYR A 42 -1.923 -12.373 11.258 1.00 0.00 H new ATOM 599 N PRO A 43 -7.101 -9.585 4.377 1.00 0.00 N ATOM 600 CA PRO A 43 -8.023 -8.887 3.476 1.00 0.00 C ATOM 601 C PRO A 43 -8.749 -7.737 4.166 1.00 0.00 C ATOM 602 O PRO A 43 -9.650 -7.956 4.975 1.00 0.00 O ATOM 603 CB PRO A 43 -9.015 -9.979 3.070 1.00 0.00 C ATOM 604 CG PRO A 43 -9.000 -10.942 4.206 1.00 0.00 C ATOM 605 CD PRO A 43 -7.597 -10.925 4.746 1.00 0.00 C ATOM 0 HA PRO A 43 -7.503 -8.430 2.634 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -10.012 -9.569 2.911 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.716 -10.460 2.139 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -9.717 -10.651 4.974 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -9.278 -11.942 3.873 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.581 -11.076 5.825 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.988 -11.714 4.305 1.00 0.00 H new ATOM 613 N GLY A 44 -8.349 -6.512 3.841 1.00 0.00 N ATOM 614 CA GLY A 44 -8.972 -5.346 4.439 1.00 0.00 C ATOM 615 C GLY A 44 -8.304 -4.932 5.735 1.00 0.00 C ATOM 616 O GLY A 44 -7.538 -5.745 6.294 1.00 0.00 O ATOM 617 OXT GLY A 44 -8.546 -3.795 6.191 1.00 0.00 O ATOM 0 H GLY A 44 -7.605 -6.306 3.174 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.935 -4.516 3.733 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.025 -5.557 4.628 1.00 0.00 H new