USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 265 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 6 THR OG1 : rot -12:sc= 0.728 USER MOD Single : A 12 GLN : amide:sc= -0.108 K(o=-0.11,f=-1.3!) USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -174:sc= -0.868 (180deg=-1.07) USER MOD Single : A 20 THR OG1 : rot 103:sc= 1.15 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.126 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 141:sc= 0.114 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 37:sc= 0.0866 USER MOD Single : A 29 SER OG : rot 17:sc= 0.618 USER MOD Single : A 30 HIS : no HE2:sc= -7.92! C(o=-7.9!,f=-12!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 7:sc= 0.0984 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 66 N THR A 6 -9.801 -3.059 -2.218 1.00 0.00 N ATOM 67 CA THR A 6 -8.899 -3.436 -3.304 1.00 0.00 C ATOM 68 C THR A 6 -8.343 -2.204 -4.016 1.00 0.00 C ATOM 69 O THR A 6 -9.089 -1.303 -4.397 1.00 0.00 O ATOM 70 CB THR A 6 -9.620 -4.341 -4.304 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.021 -4.143 -4.241 1.00 0.00 O ATOM 72 CG2 THR A 6 -9.353 -5.814 -4.074 1.00 0.00 C ATOM 0 HA THR A 6 -8.062 -3.982 -2.869 1.00 0.00 H new ATOM 0 HB THR A 6 -9.227 -4.064 -5.282 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.242 -3.618 -3.443 1.00 0.00 H new ATOM 0 HG21 THR A 6 -9.893 -6.402 -4.816 1.00 0.00 H new ATOM 0 HG22 THR A 6 -8.284 -6.009 -4.165 1.00 0.00 H new ATOM 0 HG23 THR A 6 -9.689 -6.093 -3.075 1.00 0.00 H new ATOM 80 N GLY A 7 -7.025 -2.176 -4.187 1.00 0.00 N ATOM 81 CA GLY A 7 -6.383 -1.055 -4.847 1.00 0.00 C ATOM 82 C GLY A 7 -4.871 -1.194 -4.882 1.00 0.00 C ATOM 83 O GLY A 7 -4.353 -2.299 -5.040 1.00 0.00 O ATOM 0 H GLY A 7 -6.389 -2.912 -3.879 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.761 -0.971 -5.866 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.649 -0.132 -4.331 1.00 0.00 H new ATOM 87 N PRO A 8 -4.129 -0.081 -4.739 1.00 0.00 N ATOM 88 CA PRO A 8 -2.664 -0.095 -4.761 1.00 0.00 C ATOM 89 C PRO A 8 -2.068 -0.711 -3.496 1.00 0.00 C ATOM 90 O PRO A 8 -1.138 -1.514 -3.565 1.00 0.00 O ATOM 91 CB PRO A 8 -2.278 1.390 -4.866 1.00 0.00 C ATOM 92 CG PRO A 8 -3.554 2.129 -5.116 1.00 0.00 C ATOM 93 CD PRO A 8 -4.652 1.277 -4.552 1.00 0.00 C ATOM 0 HA PRO A 8 -2.283 -0.702 -5.583 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.800 1.735 -3.949 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.567 1.552 -5.676 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.537 3.108 -4.637 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.702 2.299 -6.182 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.838 1.499 -3.501 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.593 1.426 -5.081 1.00 0.00 H new ATOM 101 N CYS A 9 -2.604 -0.325 -2.340 1.00 0.00 N ATOM 102 CA CYS A 9 -2.119 -0.838 -1.061 1.00 0.00 C ATOM 103 C CYS A 9 -2.977 -2.003 -0.571 1.00 0.00 C ATOM 104 O CYS A 9 -3.082 -2.244 0.631 1.00 0.00 O ATOM 105 CB CYS A 9 -2.108 0.279 -0.013 1.00 0.00 C ATOM 106 SG CYS A 9 -0.447 0.726 0.585 1.00 0.00 S ATOM 0 H CYS A 9 -3.373 0.340 -2.263 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.102 -1.202 -1.209 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.579 1.165 -0.438 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.717 -0.030 0.837 1.00 0.00 H new ATOM 111 N CYS A 10 -3.588 -2.721 -1.507 1.00 0.00 N ATOM 112 CA CYS A 10 -4.436 -3.858 -1.167 1.00 0.00 C ATOM 113 C CYS A 10 -3.962 -5.121 -1.879 1.00 0.00 C ATOM 114 O CYS A 10 -4.003 -5.204 -3.107 1.00 0.00 O ATOM 115 CB CYS A 10 -5.889 -3.563 -1.545 1.00 0.00 C ATOM 116 SG CYS A 10 -7.091 -3.852 -0.206 1.00 0.00 S ATOM 0 H CYS A 10 -3.512 -2.536 -2.507 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.371 -4.022 -0.091 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.964 -2.524 -1.866 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.161 -4.181 -2.400 1.00 0.00 H new ATOM 121 N ARG A 11 -3.511 -6.102 -1.104 1.00 0.00 N ATOM 122 CA ARG A 11 -3.030 -7.358 -1.670 1.00 0.00 C ATOM 123 C ARG A 11 -3.550 -8.565 -0.889 1.00 0.00 C ATOM 124 O ARG A 11 -3.128 -9.695 -1.133 1.00 0.00 O ATOM 125 CB ARG A 11 -1.501 -7.375 -1.692 1.00 0.00 C ATOM 126 CG ARG A 11 -0.917 -8.333 -2.717 1.00 0.00 C ATOM 127 CD ARG A 11 -1.136 -7.832 -4.136 1.00 0.00 C ATOM 128 NE ARG A 11 -0.498 -8.696 -5.126 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.959 -9.898 -5.467 1.00 0.00 C ATOM 130 NH1 ARG A 11 -2.057 -10.381 -4.901 1.00 0.00 N ATOM 131 NH2 ARG A 11 -0.318 -10.619 -6.377 1.00 0.00 N ATOM 0 H ARG A 11 -3.468 -6.052 -0.086 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.410 -7.427 -2.689 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.138 -6.368 -1.900 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.135 -7.648 -0.702 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.150 -8.457 -2.534 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.376 -9.315 -2.602 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.205 -7.776 -4.340 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.740 -6.821 -4.229 1.00 0.00 H new ATOM 0 HE ARG A 11 0.350 -8.359 -5.583 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.554 -9.831 -4.200 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.405 -11.302 -5.167 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.527 -10.253 -6.815 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.670 -11.540 -6.639 1.00 0.00 H new ATOM 145 N GLN A 12 -4.463 -8.328 0.051 1.00 0.00 N ATOM 146 CA GLN A 12 -5.020 -9.411 0.856 1.00 0.00 C ATOM 147 C GLN A 12 -6.443 -9.105 1.321 1.00 0.00 C ATOM 148 O GLN A 12 -6.988 -9.809 2.171 1.00 0.00 O ATOM 149 CB GLN A 12 -4.131 -9.667 2.070 1.00 0.00 C ATOM 150 CG GLN A 12 -2.853 -10.421 1.743 1.00 0.00 C ATOM 151 CD GLN A 12 -2.303 -11.181 2.934 1.00 0.00 C ATOM 152 OE1 GLN A 12 -3.057 -11.660 3.781 1.00 0.00 O ATOM 153 NE2 GLN A 12 -0.982 -11.295 3.005 1.00 0.00 N ATOM 0 H GLN A 12 -4.830 -7.402 0.272 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.058 -10.300 0.227 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -3.872 -8.712 2.527 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.697 -10.232 2.811 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.046 -11.119 0.929 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.101 -9.717 1.387 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -0.395 -10.882 2.280 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.554 -11.795 3.784 1.00 0.00 H new ATOM 162 N CYS A 13 -7.042 -8.056 0.766 1.00 0.00 N ATOM 163 CA CYS A 13 -8.402 -7.668 1.132 1.00 0.00 C ATOM 164 C CYS A 13 -8.455 -7.096 2.549 1.00 0.00 C ATOM 165 O CYS A 13 -9.536 -6.892 3.101 1.00 0.00 O ATOM 166 CB CYS A 13 -9.349 -8.867 1.018 1.00 0.00 C ATOM 167 SG CYS A 13 -10.926 -8.493 0.186 1.00 0.00 S ATOM 0 H CYS A 13 -6.608 -7.459 0.062 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.723 -6.891 0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.844 -9.665 0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.559 -9.247 2.018 1.00 0.00 H new ATOM 0 HG CYS A 13 -11.656 -9.568 0.136 1.00 0.00 H new ATOM 172 N LYS A 14 -7.288 -6.834 3.135 1.00 0.00 N ATOM 173 CA LYS A 14 -7.223 -6.282 4.483 1.00 0.00 C ATOM 174 C LYS A 14 -5.966 -5.445 4.668 1.00 0.00 C ATOM 175 O LYS A 14 -5.209 -5.631 5.621 1.00 0.00 O ATOM 176 CB LYS A 14 -7.277 -7.401 5.526 1.00 0.00 C ATOM 177 CG LYS A 14 -8.683 -7.708 6.016 1.00 0.00 C ATOM 178 CD LYS A 14 -8.971 -7.026 7.344 1.00 0.00 C ATOM 179 CE LYS A 14 -9.834 -7.897 8.242 1.00 0.00 C ATOM 180 NZ LYS A 14 -11.276 -7.537 8.146 1.00 0.00 N ATOM 0 H LYS A 14 -6.380 -6.995 2.699 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.088 -5.634 4.624 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.844 -8.306 5.099 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.657 -7.123 6.378 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.409 -7.379 5.272 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.804 -8.786 6.125 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.032 -6.799 7.849 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.474 -6.076 7.165 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.702 -8.944 7.968 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.502 -7.794 9.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.830 -8.154 8.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.406 -6.546 8.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.600 -7.660 7.165 1.00 0.00 H new ATOM 194 N LEU A 15 -5.769 -4.512 3.749 1.00 0.00 N ATOM 195 CA LEU A 15 -4.618 -3.610 3.781 1.00 0.00 C ATOM 196 C LEU A 15 -3.299 -4.376 3.812 1.00 0.00 C ATOM 197 O LEU A 15 -3.101 -5.268 4.636 1.00 0.00 O ATOM 198 CB LEU A 15 -4.700 -2.679 4.992 1.00 0.00 C ATOM 199 CG LEU A 15 -6.115 -2.344 5.468 1.00 0.00 C ATOM 200 CD1 LEU A 15 -6.065 -1.541 6.759 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.873 -1.583 4.388 1.00 0.00 C ATOM 0 H LEU A 15 -6.397 -4.356 2.961 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.646 -3.019 2.866 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.156 -3.137 5.818 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.187 -1.749 4.749 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.645 -3.276 5.666 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.080 -1.311 7.084 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.560 -2.123 7.530 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.519 -0.613 6.589 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.878 -1.352 4.742 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.347 -0.656 4.159 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.937 -2.195 3.489 1.00 0.00 H new ATOM 213 N LYS A 16 -2.389 -4.009 2.917 1.00 0.00 N ATOM 214 CA LYS A 16 -1.083 -4.650 2.853 1.00 0.00 C ATOM 215 C LYS A 16 -0.294 -4.374 4.131 1.00 0.00 C ATOM 216 O LYS A 16 -0.431 -3.309 4.733 1.00 0.00 O ATOM 217 CB LYS A 16 -0.301 -4.149 1.637 1.00 0.00 C ATOM 218 CG LYS A 16 -0.559 -4.955 0.374 1.00 0.00 C ATOM 219 CD LYS A 16 0.594 -4.834 -0.609 1.00 0.00 C ATOM 220 CE LYS A 16 0.325 -3.762 -1.653 1.00 0.00 C ATOM 221 NZ LYS A 16 1.255 -3.868 -2.811 1.00 0.00 N ATOM 0 H LYS A 16 -2.532 -3.272 2.227 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.231 -5.725 2.755 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.561 -3.107 1.452 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.765 -4.176 1.864 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.708 -6.003 0.634 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.479 -4.609 -0.098 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.510 -4.596 -0.069 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.755 -5.792 -1.103 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.703 -3.848 -2.004 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.425 -2.777 -1.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.107 -3.061 -3.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.237 -3.863 -2.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.071 -4.754 -3.324 1.00 0.00 H new ATOM 235 N PRO A 17 0.544 -5.329 4.565 1.00 0.00 N ATOM 236 CA PRO A 17 1.351 -5.177 5.779 1.00 0.00 C ATOM 237 C PRO A 17 2.240 -3.940 5.728 1.00 0.00 C ATOM 238 O PRO A 17 3.050 -3.785 4.814 1.00 0.00 O ATOM 239 CB PRO A 17 2.206 -6.452 5.818 1.00 0.00 C ATOM 240 CG PRO A 17 2.117 -7.031 4.445 1.00 0.00 C ATOM 241 CD PRO A 17 0.773 -6.627 3.913 1.00 0.00 C ATOM 0 HA PRO A 17 0.728 -5.048 6.664 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.239 -6.225 6.082 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.833 -7.153 6.565 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.918 -6.653 3.809 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.216 -8.116 4.472 1.00 0.00 H new ATOM 0 HD2 PRO A 17 0.777 -6.539 2.827 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.001 -7.352 4.171 1.00 0.00 H new ATOM 249 N ALA A 18 2.083 -3.059 6.715 1.00 0.00 N ATOM 250 CA ALA A 18 2.872 -1.831 6.788 1.00 0.00 C ATOM 251 C ALA A 18 4.343 -2.097 6.483 1.00 0.00 C ATOM 252 O ALA A 18 4.794 -3.242 6.506 1.00 0.00 O ATOM 253 CB ALA A 18 2.724 -1.191 8.160 1.00 0.00 C ATOM 0 H ALA A 18 1.415 -3.174 7.477 1.00 0.00 H new ATOM 0 HA ALA A 18 2.493 -1.143 6.032 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.317 -0.277 8.201 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.676 -0.952 8.339 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.073 -1.885 8.925 1.00 0.00 H new ATOM 259 N GLY A 19 5.085 -1.034 6.189 1.00 0.00 N ATOM 260 CA GLY A 19 6.493 -1.182 5.876 1.00 0.00 C ATOM 261 C GLY A 19 6.721 -2.036 4.643 1.00 0.00 C ATOM 262 O GLY A 19 7.815 -2.561 4.436 1.00 0.00 O ATOM 0 H GLY A 19 4.737 -0.076 6.162 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.934 -0.197 5.720 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.007 -1.630 6.726 1.00 0.00 H new ATOM 266 N THR A 20 5.684 -2.173 3.821 1.00 0.00 N ATOM 267 CA THR A 20 5.771 -2.966 2.601 1.00 0.00 C ATOM 268 C THR A 20 5.499 -2.099 1.377 1.00 0.00 C ATOM 269 O THR A 20 4.578 -1.282 1.377 1.00 0.00 O ATOM 270 CB THR A 20 4.774 -4.126 2.650 1.00 0.00 C ATOM 271 OG1 THR A 20 5.005 -4.938 3.787 1.00 0.00 O ATOM 272 CG2 THR A 20 4.831 -5.019 1.429 1.00 0.00 C ATOM 0 H THR A 20 4.772 -1.744 3.979 1.00 0.00 H new ATOM 0 HA THR A 20 6.781 -3.369 2.526 1.00 0.00 H new ATOM 0 HB THR A 20 3.790 -3.658 2.691 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.333 -4.740 4.472 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.099 -5.820 1.530 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.607 -4.432 0.538 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.829 -5.449 1.339 1.00 0.00 H new ATOM 280 N THR A 21 6.304 -2.279 0.338 1.00 0.00 N ATOM 281 CA THR A 21 6.146 -1.507 -0.889 1.00 0.00 C ATOM 282 C THR A 21 4.777 -1.752 -1.514 1.00 0.00 C ATOM 283 O THR A 21 4.365 -2.896 -1.702 1.00 0.00 O ATOM 284 CB THR A 21 7.252 -1.855 -1.888 1.00 0.00 C ATOM 285 OG1 THR A 21 8.064 -2.909 -1.400 1.00 0.00 O ATOM 286 CG2 THR A 21 8.156 -0.683 -2.198 1.00 0.00 C ATOM 0 H THR A 21 7.071 -2.951 0.319 1.00 0.00 H new ATOM 0 HA THR A 21 6.223 -0.450 -0.634 1.00 0.00 H new ATOM 0 HB THR A 21 6.736 -2.153 -2.801 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.762 -3.115 -2.056 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.920 -0.992 -2.912 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.567 0.128 -2.625 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.634 -0.340 -1.281 1.00 0.00 H new ATOM 294 N CYS A 22 4.077 -0.668 -1.833 1.00 0.00 N ATOM 295 CA CYS A 22 2.754 -0.766 -2.437 1.00 0.00 C ATOM 296 C CYS A 22 2.770 -0.267 -3.877 1.00 0.00 C ATOM 297 O CYS A 22 1.761 0.223 -4.384 1.00 0.00 O ATOM 298 CB CYS A 22 1.729 0.028 -1.623 1.00 0.00 C ATOM 299 SG CYS A 22 2.313 1.662 -1.062 1.00 0.00 S ATOM 0 H CYS A 22 4.404 0.287 -1.683 1.00 0.00 H new ATOM 0 HA CYS A 22 2.468 -1.818 -2.438 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.831 0.164 -2.226 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.441 -0.560 -0.752 1.00 0.00 H new ATOM 304 N TRP A 23 3.917 -0.398 -4.535 1.00 0.00 N ATOM 305 CA TRP A 23 4.049 0.038 -5.918 1.00 0.00 C ATOM 306 C TRP A 23 5.316 -0.509 -6.553 1.00 0.00 C ATOM 307 O TRP A 23 5.265 -1.404 -7.395 1.00 0.00 O ATOM 308 CB TRP A 23 4.042 1.571 -6.005 1.00 0.00 C ATOM 309 CG TRP A 23 2.943 2.100 -6.873 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.793 1.453 -7.196 1.00 0.00 C ATOM 311 CD2 TRP A 23 2.884 3.374 -7.528 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.020 2.238 -8.013 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.666 3.422 -8.230 1.00 0.00 C ATOM 314 CE3 TRP A 23 3.737 4.477 -7.591 1.00 0.00 C ATOM 315 CZ2 TRP A 23 1.280 4.525 -8.982 1.00 0.00 C ATOM 316 CZ3 TRP A 23 3.352 5.575 -8.340 1.00 0.00 C ATOM 317 CH2 TRP A 23 2.132 5.592 -9.026 1.00 0.00 C ATOM 0 H TRP A 23 4.764 -0.801 -4.134 1.00 0.00 H new ATOM 0 HA TRP A 23 3.194 -0.354 -6.468 1.00 0.00 H new ATOM 0 HB2 TRP A 23 3.938 1.986 -5.003 1.00 0.00 H new ATOM 0 HB3 TRP A 23 5.001 1.912 -6.394 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.526 0.463 -6.858 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.111 1.980 -8.396 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.680 4.474 -7.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.340 4.538 -9.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.004 6.434 -8.396 1.00 0.00 H new ATOM 0 HH2 TRP A 23 1.859 6.465 -9.601 1.00 0.00 H new ATOM 328 N LYS A 24 6.447 0.050 -6.150 1.00 0.00 N ATOM 329 CA LYS A 24 7.745 -0.359 -6.681 1.00 0.00 C ATOM 330 C LYS A 24 7.691 -0.493 -8.202 1.00 0.00 C ATOM 331 O LYS A 24 8.397 -1.310 -8.793 1.00 0.00 O ATOM 332 CB LYS A 24 8.199 -1.674 -6.037 1.00 0.00 C ATOM 333 CG LYS A 24 7.426 -2.901 -6.501 1.00 0.00 C ATOM 334 CD LYS A 24 6.310 -3.256 -5.531 1.00 0.00 C ATOM 335 CE LYS A 24 5.127 -3.889 -6.248 1.00 0.00 C ATOM 336 NZ LYS A 24 4.599 -5.070 -5.511 1.00 0.00 N ATOM 0 H LYS A 24 6.495 0.793 -5.453 1.00 0.00 H new ATOM 0 HA LYS A 24 8.474 0.413 -6.435 1.00 0.00 H new ATOM 0 HB2 LYS A 24 9.257 -1.823 -6.252 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.103 -1.587 -4.955 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.005 -2.715 -7.489 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.107 -3.746 -6.599 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.689 -3.944 -4.775 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.982 -2.358 -5.008 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.335 -3.149 -6.364 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.430 -4.192 -7.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.794 -5.473 -6.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.347 -5.787 -5.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.286 -4.777 -4.563 1.00 0.00 H new ATOM 350 N THR A 25 6.840 0.320 -8.823 1.00 0.00 N ATOM 351 CA THR A 25 6.674 0.306 -10.271 1.00 0.00 C ATOM 352 C THR A 25 7.898 0.895 -10.965 1.00 0.00 C ATOM 353 O THR A 25 8.765 1.486 -10.321 1.00 0.00 O ATOM 354 CB THR A 25 5.418 1.092 -10.665 1.00 0.00 C ATOM 355 OG1 THR A 25 4.690 1.486 -9.515 1.00 0.00 O ATOM 356 CG2 THR A 25 4.476 0.311 -11.555 1.00 0.00 C ATOM 0 H THR A 25 6.252 1.000 -8.341 1.00 0.00 H new ATOM 0 HA THR A 25 6.563 -0.730 -10.592 1.00 0.00 H new ATOM 0 HB THR A 25 5.783 1.957 -11.218 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.341 2.393 -9.643 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.609 0.926 -11.796 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.991 0.034 -12.475 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.149 -0.590 -11.036 1.00 0.00 H new ATOM 364 N SER A 26 7.960 0.734 -12.281 1.00 0.00 N ATOM 365 CA SER A 26 9.076 1.255 -13.062 1.00 0.00 C ATOM 366 C SER A 26 9.045 2.782 -13.114 1.00 0.00 C ATOM 367 O SER A 26 10.022 3.417 -13.510 1.00 0.00 O ATOM 368 CB SER A 26 9.043 0.685 -14.481 1.00 0.00 C ATOM 369 OG SER A 26 10.353 0.464 -14.973 1.00 0.00 O ATOM 0 H SER A 26 7.251 0.247 -12.830 1.00 0.00 H new ATOM 0 HA SER A 26 10.000 0.947 -12.574 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.486 -0.252 -14.487 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.515 1.374 -15.141 1.00 0.00 H new ATOM 0 HG SER A 26 10.304 0.098 -15.881 1.00 0.00 H new ATOM 375 N VAL A 27 7.917 3.366 -12.715 1.00 0.00 N ATOM 376 CA VAL A 27 7.764 4.816 -12.720 1.00 0.00 C ATOM 377 C VAL A 27 7.932 5.398 -11.321 1.00 0.00 C ATOM 378 O VAL A 27 8.384 6.531 -11.161 1.00 0.00 O ATOM 379 CB VAL A 27 6.385 5.234 -13.269 1.00 0.00 C ATOM 380 CG1 VAL A 27 5.269 4.712 -12.374 1.00 0.00 C ATOM 381 CG2 VAL A 27 6.300 6.747 -13.407 1.00 0.00 C ATOM 0 H VAL A 27 7.097 2.857 -12.385 1.00 0.00 H new ATOM 0 HA VAL A 27 8.546 5.209 -13.370 1.00 0.00 H new ATOM 0 HB VAL A 27 6.263 4.793 -14.258 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.304 5.018 -12.779 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.316 3.624 -12.331 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.387 5.120 -11.370 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.320 7.022 -13.796 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.447 7.210 -12.431 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.073 7.094 -14.093 1.00 0.00 H new ATOM 391 N SER A 28 7.552 4.623 -10.310 1.00 0.00 N ATOM 392 CA SER A 28 7.651 5.079 -8.930 1.00 0.00 C ATOM 393 C SER A 28 7.801 3.909 -7.963 1.00 0.00 C ATOM 394 O SER A 28 7.930 2.757 -8.375 1.00 0.00 O ATOM 395 CB SER A 28 6.410 5.892 -8.566 1.00 0.00 C ATOM 396 OG SER A 28 6.653 7.282 -8.696 1.00 0.00 O ATOM 0 H SER A 28 7.175 3.682 -10.420 1.00 0.00 H new ATOM 0 HA SER A 28 8.541 5.703 -8.845 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.580 5.603 -9.211 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.111 5.666 -7.542 1.00 0.00 H new ATOM 0 HG SER A 28 7.238 7.441 -9.466 1.00 0.00 H new ATOM 402 N SER A 29 7.779 4.221 -6.671 1.00 0.00 N ATOM 403 CA SER A 29 7.906 3.209 -5.630 1.00 0.00 C ATOM 404 C SER A 29 7.645 3.818 -4.256 1.00 0.00 C ATOM 405 O SER A 29 8.325 4.758 -3.844 1.00 0.00 O ATOM 406 CB SER A 29 9.301 2.580 -5.666 1.00 0.00 C ATOM 407 OG SER A 29 10.288 3.504 -5.241 1.00 0.00 O ATOM 0 H SER A 29 7.674 5.173 -6.319 1.00 0.00 H new ATOM 0 HA SER A 29 7.163 2.433 -5.815 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.323 1.699 -5.025 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.525 2.243 -6.678 1.00 0.00 H new ATOM 0 HG SER A 29 9.859 4.244 -4.762 1.00 0.00 H new ATOM 413 N HIS A 30 6.649 3.286 -3.556 1.00 0.00 N ATOM 414 CA HIS A 30 6.291 3.788 -2.234 1.00 0.00 C ATOM 415 C HIS A 30 6.174 2.645 -1.230 1.00 0.00 C ATOM 416 O HIS A 30 6.615 1.527 -1.495 1.00 0.00 O ATOM 417 CB HIS A 30 4.969 4.560 -2.300 1.00 0.00 C ATOM 418 CG HIS A 30 4.839 5.443 -3.505 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.424 6.756 -3.436 1.00 0.00 N ATOM 420 CD2 HIS A 30 5.069 5.194 -4.816 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.404 7.274 -4.653 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.791 6.347 -5.506 1.00 0.00 N ATOM 0 H HIS A 30 6.075 2.508 -3.881 1.00 0.00 H new ATOM 0 HA HIS A 30 7.082 4.460 -1.902 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.144 3.848 -2.293 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.871 5.171 -1.402 1.00 0.00 H new ATOM 0 HD1 HIS A 30 4.172 7.251 -2.580 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.408 4.261 -5.240 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.119 8.285 -4.905 1.00 0.00 H new ATOM 431 N TYR A 31 5.574 2.933 -0.079 1.00 0.00 N ATOM 432 CA TYR A 31 5.394 1.931 0.965 1.00 0.00 C ATOM 433 C TYR A 31 4.011 2.049 1.596 1.00 0.00 C ATOM 434 O TYR A 31 3.391 3.112 1.561 1.00 0.00 O ATOM 435 CB TYR A 31 6.472 2.084 2.040 1.00 0.00 C ATOM 436 CG TYR A 31 7.754 1.347 1.722 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.577 1.762 0.683 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.140 0.236 2.462 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.749 1.090 0.390 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.310 -0.440 2.176 1.00 0.00 C ATOM 441 CZ TYR A 31 10.111 -0.009 1.139 1.00 0.00 C ATOM 442 OH TYR A 31 11.277 -0.680 0.850 1.00 0.00 O ATOM 0 H TYR A 31 5.204 3.854 0.154 1.00 0.00 H new ATOM 0 HA TYR A 31 5.484 0.945 0.508 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.695 3.143 2.171 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.080 1.721 2.990 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.297 2.623 0.095 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.515 -0.105 3.274 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.378 1.424 -0.422 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.596 -1.301 2.761 1.00 0.00 H new ATOM 0 HH TYR A 31 11.386 -1.430 1.472 1.00 0.00 H new ATOM 452 N CYS A 32 3.529 0.951 2.171 1.00 0.00 N ATOM 453 CA CYS A 32 2.219 0.936 2.807 1.00 0.00 C ATOM 454 C CYS A 32 2.340 1.214 4.301 1.00 0.00 C ATOM 455 O CYS A 32 3.391 0.992 4.902 1.00 0.00 O ATOM 456 CB CYS A 32 1.534 -0.413 2.581 1.00 0.00 C ATOM 457 SG CYS A 32 -0.267 -0.299 2.328 1.00 0.00 S ATOM 0 H CYS A 32 4.027 0.062 2.209 1.00 0.00 H new ATOM 0 HA CYS A 32 1.613 1.722 2.356 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.982 -0.895 1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.730 -1.056 3.439 1.00 0.00 H new ATOM 462 N THR A 33 1.257 1.700 4.894 1.00 0.00 N ATOM 463 CA THR A 33 1.238 2.006 6.319 1.00 0.00 C ATOM 464 C THR A 33 0.323 1.044 7.071 1.00 0.00 C ATOM 465 O THR A 33 -0.058 1.302 8.213 1.00 0.00 O ATOM 466 CB THR A 33 0.777 3.448 6.546 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.632 3.546 6.439 1.00 0.00 O ATOM 468 CG2 THR A 33 1.381 4.433 5.569 1.00 0.00 C ATOM 0 H THR A 33 0.380 1.891 4.410 1.00 0.00 H new ATOM 0 HA THR A 33 2.251 1.890 6.703 1.00 0.00 H new ATOM 0 HB THR A 33 1.117 3.704 7.550 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.908 4.474 6.589 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.012 5.435 5.787 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.467 4.418 5.662 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.100 4.156 4.553 1.00 0.00 H new ATOM 476 N GLY A 34 -0.026 -0.068 6.426 1.00 0.00 N ATOM 477 CA GLY A 34 -0.894 -1.052 7.052 1.00 0.00 C ATOM 478 C GLY A 34 -2.124 -0.431 7.692 1.00 0.00 C ATOM 479 O GLY A 34 -2.674 -0.975 8.649 1.00 0.00 O ATOM 0 H GLY A 34 0.277 -0.305 5.481 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.208 -1.781 6.304 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.331 -1.596 7.810 1.00 0.00 H new ATOM 483 N ARG A 35 -2.555 0.711 7.163 1.00 0.00 N ATOM 484 CA ARG A 35 -3.725 1.405 7.691 1.00 0.00 C ATOM 485 C ARG A 35 -4.865 1.400 6.677 1.00 0.00 C ATOM 486 O ARG A 35 -6.035 1.288 7.043 1.00 0.00 O ATOM 487 CB ARG A 35 -3.366 2.844 8.064 1.00 0.00 C ATOM 488 CG ARG A 35 -4.211 3.408 9.194 1.00 0.00 C ATOM 489 CD ARG A 35 -4.260 4.927 9.148 1.00 0.00 C ATOM 490 NE ARG A 35 -4.478 5.508 10.471 1.00 0.00 N ATOM 491 CZ ARG A 35 -4.820 6.778 10.675 1.00 0.00 C ATOM 492 NH1 ARG A 35 -4.986 7.602 9.648 1.00 0.00 N ATOM 493 NH2 ARG A 35 -4.999 7.226 11.910 1.00 0.00 N ATOM 0 H ARG A 35 -2.112 1.175 6.370 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.056 0.877 8.585 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.315 2.885 8.352 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.480 3.478 7.185 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.223 3.008 9.128 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.803 3.085 10.152 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.326 5.307 8.734 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.058 5.244 8.477 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.361 4.905 11.286 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.851 7.263 8.695 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.248 8.574 9.811 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.875 6.597 12.704 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.261 8.199 12.066 1.00 0.00 H new ATOM 507 N SER A 36 -4.513 1.520 5.403 1.00 0.00 N ATOM 508 CA SER A 36 -5.501 1.528 4.330 1.00 0.00 C ATOM 509 C SER A 36 -4.941 0.861 3.080 1.00 0.00 C ATOM 510 O SER A 36 -3.751 0.550 3.014 1.00 0.00 O ATOM 511 CB SER A 36 -5.929 2.962 4.011 1.00 0.00 C ATOM 512 OG SER A 36 -6.785 3.475 5.017 1.00 0.00 O ATOM 0 H SER A 36 -3.548 1.613 5.086 1.00 0.00 H new ATOM 0 HA SER A 36 -6.373 0.965 4.664 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.047 3.596 3.921 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.439 2.987 3.048 1.00 0.00 H new ATOM 0 HG SER A 36 -6.834 2.839 5.761 1.00 0.00 H new ATOM 518 N CYS A 37 -5.799 0.642 2.089 1.00 0.00 N ATOM 519 CA CYS A 37 -5.374 0.012 0.847 1.00 0.00 C ATOM 520 C CYS A 37 -5.018 1.055 -0.210 1.00 0.00 C ATOM 521 O CYS A 37 -4.829 0.725 -1.380 1.00 0.00 O ATOM 522 CB CYS A 37 -6.471 -0.912 0.323 1.00 0.00 C ATOM 523 SG CYS A 37 -6.593 -2.494 1.219 1.00 0.00 S ATOM 0 H CYS A 37 -6.788 0.890 2.122 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.480 -0.575 1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.429 -0.395 0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.288 -1.116 -0.732 1.00 0.00 H new ATOM 528 N GLU A 38 -4.924 2.314 0.210 1.00 0.00 N ATOM 529 CA GLU A 38 -4.586 3.400 -0.702 1.00 0.00 C ATOM 530 C GLU A 38 -3.118 3.793 -0.557 1.00 0.00 C ATOM 531 O GLU A 38 -2.759 4.576 0.322 1.00 0.00 O ATOM 532 CB GLU A 38 -5.479 4.614 -0.437 1.00 0.00 C ATOM 533 CG GLU A 38 -6.958 4.338 -0.651 1.00 0.00 C ATOM 534 CD GLU A 38 -7.470 4.890 -1.967 1.00 0.00 C ATOM 535 OE1 GLU A 38 -8.054 5.994 -1.961 1.00 0.00 O ATOM 536 OE2 GLU A 38 -7.287 4.218 -3.004 1.00 0.00 O ATOM 0 H GLU A 38 -5.077 2.606 1.175 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.753 3.051 -1.721 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.325 4.951 0.588 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.172 5.430 -1.091 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.131 3.262 -0.621 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.528 4.776 0.169 1.00 0.00 H new ATOM 543 N CYS A 39 -2.275 3.242 -1.425 1.00 0.00 N ATOM 544 CA CYS A 39 -0.845 3.533 -1.395 1.00 0.00 C ATOM 545 C CYS A 39 -0.594 5.034 -1.541 1.00 0.00 C ATOM 546 O CYS A 39 -1.196 5.690 -2.392 1.00 0.00 O ATOM 547 CB CYS A 39 -0.130 2.766 -2.511 1.00 0.00 C ATOM 548 SG CYS A 39 1.684 2.944 -2.508 1.00 0.00 S ATOM 0 H CYS A 39 -2.557 2.591 -2.158 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.448 3.212 -0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.379 1.708 -2.425 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.514 3.106 -3.473 1.00 0.00 H new ATOM 553 N PRO A 40 0.299 5.603 -0.709 1.00 0.00 N ATOM 554 CA PRO A 40 0.619 7.034 -0.753 1.00 0.00 C ATOM 555 C PRO A 40 1.128 7.473 -2.121 1.00 0.00 C ATOM 556 O PRO A 40 1.635 6.663 -2.896 1.00 0.00 O ATOM 557 CB PRO A 40 1.718 7.200 0.307 1.00 0.00 C ATOM 558 CG PRO A 40 2.226 5.822 0.567 1.00 0.00 C ATOM 559 CD PRO A 40 1.063 4.904 0.336 1.00 0.00 C ATOM 0 HA PRO A 40 -0.262 7.648 -0.565 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.515 7.852 -0.051 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.322 7.651 1.217 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.054 5.579 -0.099 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.600 5.730 1.587 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.386 3.916 0.008 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.473 4.762 1.242 1.00 0.00 H new ATOM 567 N SER A 41 0.988 8.763 -2.411 1.00 0.00 N ATOM 568 CA SER A 41 1.433 9.313 -3.687 1.00 0.00 C ATOM 569 C SER A 41 2.823 9.932 -3.567 1.00 0.00 C ATOM 570 O SER A 41 3.206 10.778 -4.375 1.00 0.00 O ATOM 571 CB SER A 41 0.438 10.361 -4.188 1.00 0.00 C ATOM 572 OG SER A 41 -0.899 9.942 -3.971 1.00 0.00 O ATOM 0 H SER A 41 0.570 9.447 -1.780 1.00 0.00 H new ATOM 0 HA SER A 41 1.484 8.494 -4.405 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.613 11.307 -3.676 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.598 10.540 -5.251 1.00 0.00 H new ATOM 0 HG SER A 41 -1.515 10.630 -4.299 1.00 0.00 H new ATOM 578 N TYR A 42 3.576 9.505 -2.557 1.00 0.00 N ATOM 579 CA TYR A 42 4.923 10.019 -2.340 1.00 0.00 C ATOM 580 C TYR A 42 5.866 8.899 -1.899 1.00 0.00 C ATOM 581 O TYR A 42 5.470 8.004 -1.152 1.00 0.00 O ATOM 582 CB TYR A 42 4.905 11.135 -1.292 1.00 0.00 C ATOM 583 CG TYR A 42 4.620 10.651 0.113 1.00 0.00 C ATOM 584 CD1 TYR A 42 3.364 10.811 0.683 1.00 0.00 C ATOM 585 CD2 TYR A 42 5.610 10.033 0.867 1.00 0.00 C ATOM 586 CE1 TYR A 42 3.102 10.369 1.966 1.00 0.00 C ATOM 587 CE2 TYR A 42 5.356 9.589 2.150 1.00 0.00 C ATOM 588 CZ TYR A 42 4.101 9.759 2.695 1.00 0.00 C ATOM 589 OH TYR A 42 3.844 9.318 3.973 1.00 0.00 O ATOM 0 H TYR A 42 3.276 8.806 -1.878 1.00 0.00 H new ATOM 0 HA TYR A 42 5.288 10.426 -3.283 1.00 0.00 H new ATOM 0 HB2 TYR A 42 5.868 11.645 -1.302 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.152 11.871 -1.572 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.579 11.288 0.115 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.594 9.898 0.443 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.120 10.501 2.395 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.137 9.111 2.723 1.00 0.00 H new ATOM 0 HH TYR A 42 4.653 8.911 4.347 1.00 0.00 H new ATOM 599 N PRO A 43 7.130 8.933 -2.356 1.00 0.00 N ATOM 600 CA PRO A 43 8.123 7.914 -2.003 1.00 0.00 C ATOM 601 C PRO A 43 8.608 8.051 -0.564 1.00 0.00 C ATOM 602 O PRO A 43 8.659 9.153 -0.018 1.00 0.00 O ATOM 603 CB PRO A 43 9.265 8.186 -2.982 1.00 0.00 C ATOM 604 CG PRO A 43 9.159 9.639 -3.285 1.00 0.00 C ATOM 605 CD PRO A 43 7.690 9.963 -3.253 1.00 0.00 C ATOM 0 HA PRO A 43 7.717 6.905 -2.069 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.232 7.942 -2.542 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.165 7.584 -3.885 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.705 10.232 -2.551 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.588 9.866 -4.261 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.509 10.968 -2.873 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.246 9.914 -4.247 1.00 0.00 H new