USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 150 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 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -40:sc= 0.109 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -174:sc=-0.000874 (180deg=-0.07) USER MOD Single : A 23 ASN : amide:sc= -0.019 X(o=-0.019,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N CYS A 4 21.830 23.324 22.200 1.00 0.00 N ATOM 62 CA CYS A 4 22.373 22.363 21.291 1.00 0.00 C ATOM 63 C CYS A 4 23.304 22.868 20.243 1.00 0.00 C ATOM 64 O CYS A 4 23.411 24.050 19.924 1.00 0.00 O ATOM 65 CB CYS A 4 21.335 21.394 20.701 1.00 0.00 C ATOM 66 SG CYS A 4 20.168 21.998 19.445 1.00 0.00 S ATOM 0 HA CYS A 4 23.015 21.795 21.964 1.00 0.00 H new ATOM 0 HB2 CYS A 4 21.879 20.556 20.266 1.00 0.00 H new ATOM 0 HB3 CYS A 4 20.748 20.998 21.530 1.00 0.00 H new ATOM 71 N GLY A 5 24.093 21.924 19.698 1.00 0.00 N ATOM 72 CA GLY A 5 24.999 22.174 18.620 1.00 0.00 C ATOM 73 C GLY A 5 26.279 22.782 19.081 1.00 0.00 C ATOM 74 O GLY A 5 27.153 23.044 18.257 1.00 0.00 O ATOM 0 H GLY A 5 24.100 20.956 20.018 1.00 0.00 H new ATOM 0 HA2 GLY A 5 25.210 21.238 18.103 1.00 0.00 H new ATOM 0 HA3 GLY A 5 24.525 22.838 17.897 1.00 0.00 H new ATOM 78 N LEU A 6 26.423 23.022 20.397 1.00 0.00 N ATOM 79 CA LEU A 6 27.461 23.854 20.923 1.00 0.00 C ATOM 80 C LEU A 6 28.576 22.947 21.310 1.00 0.00 C ATOM 81 O LEU A 6 29.149 22.237 20.484 1.00 0.00 O ATOM 82 CB LEU A 6 27.002 24.682 22.135 1.00 0.00 C ATOM 83 CG LEU A 6 25.874 25.677 21.816 1.00 0.00 C ATOM 84 CD1 LEU A 6 25.323 26.266 23.127 1.00 0.00 C ATOM 85 CD2 LEU A 6 26.317 26.792 20.856 1.00 0.00 C ATOM 0 H LEU A 6 25.807 22.631 21.109 1.00 0.00 H new ATOM 0 HA LEU A 6 27.766 24.578 20.168 1.00 0.00 H new ATOM 0 HB2 LEU A 6 26.665 24.004 22.919 1.00 0.00 H new ATOM 0 HB3 LEU A 6 27.856 25.230 22.533 1.00 0.00 H new ATOM 0 HG LEU A 6 25.085 25.129 21.300 1.00 0.00 H new ATOM 0 HD11 LEU A 6 24.523 26.971 22.901 1.00 0.00 H new ATOM 0 HD12 LEU A 6 24.932 25.462 23.751 1.00 0.00 H new ATOM 0 HD13 LEU A 6 26.123 26.782 23.658 1.00 0.00 H new ATOM 0 HD21 LEU A 6 25.480 27.464 20.667 1.00 0.00 H new ATOM 0 HD22 LEU A 6 27.138 27.352 21.303 1.00 0.00 H new ATOM 0 HD23 LEU A 6 26.648 26.352 19.915 1.00 0.00 H new ATOM 97 N CYS A 7 28.875 22.877 22.619 1.00 0.00 N ATOM 98 CA CYS A 7 29.899 21.999 23.096 1.00 0.00 C ATOM 99 C CYS A 7 29.442 21.298 24.328 1.00 0.00 C ATOM 100 O CYS A 7 28.862 21.894 25.236 1.00 0.00 O ATOM 101 CB CYS A 7 31.229 22.693 23.439 1.00 0.00 C ATOM 102 SG CYS A 7 31.943 23.568 22.017 1.00 0.00 S ATOM 0 H CYS A 7 28.411 23.425 23.344 1.00 0.00 H new ATOM 0 HA CYS A 7 30.082 21.313 22.269 1.00 0.00 H new ATOM 0 HB2 CYS A 7 31.067 23.400 24.253 1.00 0.00 H new ATOM 0 HB3 CYS A 7 31.941 21.950 23.799 1.00 0.00 H new ATOM 107 N ARG A 8 29.625 19.966 24.310 1.00 0.00 N ATOM 108 CA ARG A 8 29.243 19.023 25.313 1.00 0.00 C ATOM 109 C ARG A 8 27.763 18.999 25.483 1.00 0.00 C ATOM 110 O ARG A 8 27.215 18.466 26.447 1.00 0.00 O ATOM 111 CB ARG A 8 30.010 19.303 26.617 1.00 0.00 C ATOM 112 CG ARG A 8 30.370 18.076 27.456 1.00 0.00 C ATOM 113 CD ARG A 8 31.168 18.414 28.717 1.00 0.00 C ATOM 114 NE ARG A 8 30.280 19.281 29.542 1.00 0.00 N ATOM 115 CZ ARG A 8 30.652 20.476 30.086 1.00 0.00 C ATOM 116 NH1 ARG A 8 31.955 20.840 30.263 1.00 0.00 N ATOM 117 NH2 ARG A 8 29.702 21.379 30.465 1.00 0.00 N ATOM 0 H ARG A 8 30.082 19.510 23.520 1.00 0.00 H new ATOM 0 HA ARG A 8 29.520 18.017 24.997 1.00 0.00 H new ATOM 0 HB2 ARG A 8 30.930 19.832 26.368 1.00 0.00 H new ATOM 0 HB3 ARG A 8 29.411 19.976 27.231 1.00 0.00 H new ATOM 0 HG2 ARG A 8 29.454 17.560 27.742 1.00 0.00 H new ATOM 0 HG3 ARG A 8 30.948 17.384 26.844 1.00 0.00 H new ATOM 0 HD2 ARG A 8 31.444 17.509 29.259 1.00 0.00 H new ATOM 0 HD3 ARG A 8 32.095 18.930 28.466 1.00 0.00 H new ATOM 0 HE ARG A 8 29.327 18.959 29.712 1.00 0.00 H new ATOM 0 HH11 ARG A 8 32.704 20.206 29.984 1.00 0.00 H new ATOM 0 HH12 ARG A 8 32.180 21.746 30.675 1.00 0.00 H new ATOM 0 HH21 ARG A 8 28.713 21.161 30.342 1.00 0.00 H new ATOM 0 HH22 ARG A 8 29.981 22.272 30.872 1.00 0.00 H new ATOM 131 N TYR A 9 27.033 19.617 24.539 1.00 0.00 N ATOM 132 CA TYR A 9 25.759 20.172 24.881 1.00 0.00 C ATOM 133 C TYR A 9 24.683 19.183 24.592 1.00 0.00 C ATOM 134 O TYR A 9 24.204 18.449 25.454 1.00 0.00 O ATOM 135 CB TYR A 9 25.586 21.515 24.154 1.00 0.00 C ATOM 136 CG TYR A 9 24.875 22.504 25.012 1.00 0.00 C ATOM 137 CD1 TYR A 9 23.511 22.442 25.172 1.00 0.00 C ATOM 138 CD2 TYR A 9 25.585 23.466 25.691 1.00 0.00 C ATOM 139 CE1 TYR A 9 22.864 23.325 26.003 1.00 0.00 C ATOM 140 CE2 TYR A 9 24.942 24.364 26.510 1.00 0.00 C ATOM 141 CZ TYR A 9 23.577 24.300 26.661 1.00 0.00 C ATOM 142 OH TYR A 9 22.906 25.224 27.489 1.00 0.00 O ATOM 0 H TYR A 9 27.313 19.732 23.565 1.00 0.00 H new ATOM 0 HA TYR A 9 25.694 20.382 25.949 1.00 0.00 H new ATOM 0 HB2 TYR A 9 26.563 21.909 23.874 1.00 0.00 H new ATOM 0 HB3 TYR A 9 25.027 21.362 23.231 1.00 0.00 H new ATOM 0 HD1 TYR A 9 22.943 21.693 24.640 1.00 0.00 H new ATOM 0 HD2 TYR A 9 26.658 23.517 25.580 1.00 0.00 H new ATOM 0 HE1 TYR A 9 21.795 23.253 26.139 1.00 0.00 H new ATOM 0 HE2 TYR A 9 25.509 25.119 27.034 1.00 0.00 H new ATOM 0 HH TYR A 9 23.556 25.845 27.880 1.00 0.00 H new ATOM 152 N ARG A 10 24.342 19.089 23.293 1.00 0.00 N ATOM 153 CA ARG A 10 23.768 17.959 22.633 1.00 0.00 C ATOM 154 C ARG A 10 24.024 18.358 21.220 1.00 0.00 C ATOM 155 O ARG A 10 24.358 19.514 20.960 1.00 0.00 O ATOM 156 CB ARG A 10 22.331 17.477 22.896 1.00 0.00 C ATOM 157 CG ARG A 10 21.194 18.443 22.558 1.00 0.00 C ATOM 158 CD ARG A 10 19.813 17.797 22.422 1.00 0.00 C ATOM 159 NE ARG A 10 19.805 17.124 21.093 1.00 0.00 N ATOM 160 CZ ARG A 10 18.683 16.760 20.405 1.00 0.00 C ATOM 161 NH1 ARG A 10 17.434 16.738 20.952 1.00 0.00 N ATOM 162 NH2 ARG A 10 18.806 16.436 19.085 1.00 0.00 N ATOM 0 H ARG A 10 24.481 19.871 22.653 1.00 0.00 H new ATOM 0 HA ARG A 10 24.212 17.042 23.021 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.174 16.560 22.329 1.00 0.00 H new ATOM 0 HB3 ARG A 10 22.250 17.217 23.951 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.146 19.208 23.333 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.434 18.950 21.624 1.00 0.00 H new ATOM 0 HD2 ARG A 10 19.637 17.080 23.224 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.024 18.546 22.485 1.00 0.00 H new ATOM 0 HE ARG A 10 20.707 16.919 20.664 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.300 17.003 21.928 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.634 16.456 20.385 1.00 0.00 H new ATOM 0 HH21 ARG A 10 19.721 16.469 18.635 1.00 0.00 H new ATOM 0 HH22 ARG A 10 17.983 16.161 18.549 1.00 0.00 H new ATOM 176 N CYS A 11 23.946 17.444 20.237 1.00 0.00 N ATOM 177 CA CYS A 11 23.918 17.770 18.846 1.00 0.00 C ATOM 178 C CYS A 11 22.546 18.223 18.482 1.00 0.00 C ATOM 179 O CYS A 11 21.579 17.731 19.063 1.00 0.00 O ATOM 180 CB CYS A 11 24.316 16.548 17.999 1.00 0.00 C ATOM 181 SG CYS A 11 25.482 15.484 18.896 1.00 0.00 S ATOM 0 H CYS A 11 23.901 16.441 20.418 1.00 0.00 H new ATOM 0 HA CYS A 11 24.633 18.569 18.647 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.425 15.977 17.737 1.00 0.00 H new ATOM 0 HB3 CYS A 11 24.767 16.881 17.064 1.00 0.00 H new ATOM 186 N CYS A 12 22.360 19.178 17.554 1.00 0.00 N ATOM 187 CA CYS A 12 21.033 19.551 17.176 1.00 0.00 C ATOM 188 C CYS A 12 20.470 18.593 16.183 1.00 0.00 C ATOM 189 O CYS A 12 19.733 17.675 16.536 1.00 0.00 O ATOM 190 CB CYS A 12 20.878 20.979 16.627 1.00 0.00 C ATOM 191 SG CYS A 12 21.274 22.327 17.777 1.00 0.00 S ATOM 0 H CYS A 12 23.107 19.681 17.076 1.00 0.00 H new ATOM 0 HA CYS A 12 20.477 19.520 18.113 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.516 21.080 15.749 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.849 21.107 16.290 1.00 0.00 H new ATOM 196 N SER A 13 20.818 18.728 14.890 1.00 0.00 N ATOM 197 CA SER A 13 20.300 17.876 13.865 1.00 0.00 C ATOM 198 C SER A 13 21.199 16.722 13.588 1.00 0.00 C ATOM 199 O SER A 13 20.894 15.847 12.779 1.00 0.00 O ATOM 200 CB SER A 13 20.024 18.656 12.567 1.00 0.00 C ATOM 201 OG SER A 13 19.114 17.967 11.722 1.00 0.00 O ATOM 0 H SER A 13 21.468 19.438 14.552 1.00 0.00 H new ATOM 0 HA SER A 13 19.355 17.483 14.240 1.00 0.00 H new ATOM 0 HB2 SER A 13 19.620 19.638 12.812 1.00 0.00 H new ATOM 0 HB3 SER A 13 20.961 18.820 12.035 1.00 0.00 H new ATOM 0 HG SER A 13 19.316 17.008 11.737 1.00 0.00 H new ATOM 207 N GLY A 14 22.354 16.656 14.277 1.00 0.00 N ATOM 208 CA GLY A 14 23.356 15.657 14.074 1.00 0.00 C ATOM 209 C GLY A 14 24.470 16.151 13.218 1.00 0.00 C ATOM 210 O GLY A 14 25.027 15.423 12.395 1.00 0.00 O ATOM 0 H GLY A 14 22.598 17.327 15.005 1.00 0.00 H new ATOM 0 HA2 GLY A 14 23.753 15.340 15.038 1.00 0.00 H new ATOM 0 HA3 GLY A 14 22.905 14.779 13.611 1.00 0.00 H new ATOM 214 N GLY A 15 24.843 17.428 13.404 1.00 0.00 N ATOM 215 CA GLY A 15 25.781 18.114 12.571 1.00 0.00 C ATOM 216 C GLY A 15 26.010 19.437 13.217 1.00 0.00 C ATOM 217 O GLY A 15 25.316 20.411 12.933 1.00 0.00 O ATOM 0 H GLY A 15 24.479 18.005 14.162 1.00 0.00 H new ATOM 0 HA2 GLY A 15 26.712 17.554 12.488 1.00 0.00 H new ATOM 0 HA3 GLY A 15 25.390 18.235 11.561 1.00 0.00 H new ATOM 221 N CYS A 16 26.984 19.490 14.144 1.00 0.00 N ATOM 222 CA CYS A 16 27.258 20.585 15.022 1.00 0.00 C ATOM 223 C CYS A 16 27.572 21.885 14.366 1.00 0.00 C ATOM 224 O CYS A 16 27.815 21.990 13.164 1.00 0.00 O ATOM 225 CB CYS A 16 28.490 20.286 15.893 1.00 0.00 C ATOM 226 SG CYS A 16 28.209 19.022 17.167 1.00 0.00 S ATOM 0 H CYS A 16 27.625 18.710 14.289 1.00 0.00 H new ATOM 0 HA CYS A 16 26.325 20.684 15.577 1.00 0.00 H new ATOM 0 HB2 CYS A 16 29.307 19.962 15.249 1.00 0.00 H new ATOM 0 HB3 CYS A 16 28.812 21.208 16.376 1.00 0.00 H new ATOM 231 N SER A 17 27.611 22.958 15.176 1.00 0.00 N ATOM 232 CA SER A 17 27.967 24.271 14.733 1.00 0.00 C ATOM 233 C SER A 17 29.442 24.367 14.537 1.00 0.00 C ATOM 234 O SER A 17 29.924 25.135 13.707 1.00 0.00 O ATOM 235 CB SER A 17 27.541 25.345 15.746 1.00 0.00 C ATOM 236 OG SER A 17 26.149 25.235 16.005 1.00 0.00 O ATOM 0 H SER A 17 27.388 22.911 16.170 1.00 0.00 H new ATOM 0 HA SER A 17 27.446 24.445 13.791 1.00 0.00 H new ATOM 0 HB2 SER A 17 28.103 25.228 16.672 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.771 26.337 15.357 1.00 0.00 H new ATOM 0 HG SER A 17 25.882 25.920 16.653 1.00 0.00 H new ATOM 242 N SER A 18 30.214 23.576 15.304 1.00 0.00 N ATOM 243 CA SER A 18 31.641 23.658 15.282 1.00 0.00 C ATOM 244 C SER A 18 32.364 22.385 15.563 1.00 0.00 C ATOM 245 O SER A 18 33.292 22.042 14.833 1.00 0.00 O ATOM 246 CB SER A 18 32.125 24.748 16.255 1.00 0.00 C ATOM 247 OG SER A 18 33.475 25.134 16.036 1.00 0.00 O ATOM 0 H SER A 18 29.845 22.874 15.945 1.00 0.00 H new ATOM 0 HA SER A 18 31.886 23.909 14.250 1.00 0.00 H new ATOM 0 HB2 SER A 18 31.483 25.624 16.158 1.00 0.00 H new ATOM 0 HB3 SER A 18 32.019 24.386 17.278 1.00 0.00 H new ATOM 0 HG SER A 18 33.725 25.828 16.681 1.00 0.00 H new ATOM 253 N GLY A 19 32.007 21.610 16.602 1.00 0.00 N ATOM 254 CA GLY A 19 32.774 20.479 17.021 1.00 0.00 C ATOM 255 C GLY A 19 32.427 19.244 16.262 1.00 0.00 C ATOM 256 O GLY A 19 32.687 19.149 15.063 1.00 0.00 O ATOM 0 H GLY A 19 31.170 21.772 17.162 1.00 0.00 H new ATOM 0 HA2 GLY A 19 33.835 20.695 16.893 1.00 0.00 H new ATOM 0 HA3 GLY A 19 32.610 20.306 18.085 1.00 0.00 H new ATOM 260 N LYS A 20 31.808 18.251 16.925 1.00 0.00 N ATOM 261 CA LYS A 20 31.572 16.982 16.309 1.00 0.00 C ATOM 262 C LYS A 20 30.849 16.105 17.274 1.00 0.00 C ATOM 263 O LYS A 20 31.406 15.534 18.211 1.00 0.00 O ATOM 264 CB LYS A 20 32.812 16.214 15.821 1.00 0.00 C ATOM 265 CG LYS A 20 32.443 14.971 15.009 1.00 0.00 C ATOM 266 CD LYS A 20 33.649 14.154 14.544 1.00 0.00 C ATOM 267 CE LYS A 20 33.287 12.987 13.622 1.00 0.00 C ATOM 268 NZ LYS A 20 32.362 12.051 14.299 1.00 0.00 N ATOM 0 H LYS A 20 31.472 18.326 17.885 1.00 0.00 H new ATOM 0 HA LYS A 20 30.999 17.218 15.412 1.00 0.00 H new ATOM 0 HB2 LYS A 20 33.428 16.874 15.211 1.00 0.00 H new ATOM 0 HB3 LYS A 20 33.415 15.919 16.680 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.796 14.334 15.612 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.866 15.277 14.137 1.00 0.00 H new ATOM 0 HD2 LYS A 20 34.344 14.813 14.024 1.00 0.00 H new ATOM 0 HD3 LYS A 20 34.172 13.766 15.418 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.825 13.367 12.711 1.00 0.00 H new ATOM 0 HE3 LYS A 20 34.193 12.459 13.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.209 11.217 13.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.773 11.752 15.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.452 12.525 14.471 1.00 0.00 H new ATOM 282 N CYS A 21 29.524 15.977 17.087 1.00 0.00 N ATOM 283 CA CYS A 21 28.611 15.103 17.756 1.00 0.00 C ATOM 284 C CYS A 21 29.151 13.767 18.132 1.00 0.00 C ATOM 285 O CYS A 21 29.436 12.918 17.289 1.00 0.00 O ATOM 286 CB CYS A 21 27.418 14.895 16.808 1.00 0.00 C ATOM 287 SG CYS A 21 25.995 14.051 17.554 1.00 0.00 S ATOM 0 H CYS A 21 29.043 16.548 16.392 1.00 0.00 H new ATOM 0 HA CYS A 21 28.355 15.582 18.701 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.093 15.867 16.436 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.753 14.320 15.945 1.00 0.00 H new ATOM 292 N VAL A 22 29.302 13.519 19.446 1.00 0.00 N ATOM 293 CA VAL A 22 30.021 12.398 19.965 1.00 0.00 C ATOM 294 C VAL A 22 29.287 11.117 19.762 1.00 0.00 C ATOM 295 O VAL A 22 29.863 10.063 19.502 1.00 0.00 O ATOM 296 CB VAL A 22 30.426 12.593 21.396 1.00 0.00 C ATOM 297 CG1 VAL A 22 29.361 12.229 22.445 1.00 0.00 C ATOM 298 CG2 VAL A 22 31.729 11.824 21.673 1.00 0.00 C ATOM 0 H VAL A 22 28.910 14.120 20.171 1.00 0.00 H new ATOM 0 HA VAL A 22 30.943 12.328 19.387 1.00 0.00 H new ATOM 0 HB VAL A 22 30.569 13.668 21.510 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.758 12.408 23.444 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.474 12.844 22.292 1.00 0.00 H new ATOM 0 HG13 VAL A 22 29.095 11.177 22.343 1.00 0.00 H new ATOM 0 HG21 VAL A 22 32.022 11.967 22.713 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.572 10.762 21.483 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.518 12.197 21.020 1.00 0.00 H new ATOM 308 N ASN A 23 27.948 11.237 19.824 1.00 0.00 N ATOM 309 CA ASN A 23 26.953 10.212 19.760 1.00 0.00 C ATOM 310 C ASN A 23 25.667 10.890 20.083 1.00 0.00 C ATOM 311 O ASN A 23 24.614 10.575 19.533 1.00 0.00 O ATOM 312 CB ASN A 23 27.209 9.066 20.753 1.00 0.00 C ATOM 313 CG ASN A 23 26.249 7.903 20.546 1.00 0.00 C ATOM 314 OD1 ASN A 23 25.434 7.577 21.407 1.00 0.00 O ATOM 315 ND2 ASN A 23 26.337 7.260 19.350 1.00 0.00 N ATOM 0 H ASN A 23 27.519 12.156 19.931 1.00 0.00 H new ATOM 0 HA ASN A 23 26.954 9.748 18.774 1.00 0.00 H new ATOM 0 HB2 ASN A 23 28.234 8.713 20.642 1.00 0.00 H new ATOM 0 HB3 ASN A 23 27.109 9.441 21.772 1.00 0.00 H new ATOM 0 HD21 ASN A 23 25.714 6.479 19.144 1.00 0.00 H new ATOM 0 HD22 ASN A 23 27.026 7.559 18.660 1.00 0.00 H new ATOM 322 N GLY A 24 25.711 11.868 21.006 1.00 0.00 N ATOM 323 CA GLY A 24 24.534 12.574 21.408 1.00 0.00 C ATOM 324 C GLY A 24 24.835 13.864 22.091 1.00 0.00 C ATOM 325 O GLY A 24 23.984 14.454 22.755 1.00 0.00 O ATOM 0 H GLY A 24 26.565 12.170 21.475 1.00 0.00 H new ATOM 0 HA2 GLY A 24 23.916 12.769 20.531 1.00 0.00 H new ATOM 0 HA3 GLY A 24 23.949 11.943 22.077 1.00 0.00 H new ATOM 329 N ALA A 25 26.067 14.376 21.921 1.00 0.00 N ATOM 330 CA ALA A 25 26.445 15.681 22.366 1.00 0.00 C ATOM 331 C ALA A 25 27.725 16.018 21.683 1.00 0.00 C ATOM 332 O ALA A 25 28.573 15.170 21.410 1.00 0.00 O ATOM 333 CB ALA A 25 26.619 15.800 23.890 1.00 0.00 C ATOM 0 H ALA A 25 26.822 13.867 21.461 1.00 0.00 H new ATOM 0 HA ALA A 25 25.641 16.373 22.115 1.00 0.00 H new ATOM 0 HB1 ALA A 25 26.906 16.820 24.145 1.00 0.00 H new ATOM 0 HB2 ALA A 25 25.679 15.553 24.384 1.00 0.00 H new ATOM 0 HB3 ALA A 25 27.395 15.111 24.222 1.00 0.00 H new ATOM 339 N CYS A 26 27.856 17.296 21.284 1.00 0.00 N ATOM 340 CA CYS A 26 28.959 17.797 20.523 1.00 0.00 C ATOM 341 C CYS A 26 30.303 17.771 21.166 1.00 0.00 C ATOM 342 O CYS A 26 30.570 18.435 22.166 1.00 0.00 O ATOM 343 CB CYS A 26 28.625 19.243 20.117 1.00 0.00 C ATOM 344 SG CYS A 26 29.496 19.688 18.586 1.00 0.00 S ATOM 0 H CYS A 26 27.163 18.012 21.501 1.00 0.00 H new ATOM 0 HA CYS A 26 29.062 17.110 19.683 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.549 19.348 19.975 1.00 0.00 H new ATOM 0 HB3 CYS A 26 28.909 19.927 20.917 1.00 0.00 H new ATOM 349 N ASP A 27 31.223 17.020 20.532 1.00 0.00 N ATOM 350 CA ASP A 27 32.578 16.812 20.937 1.00 0.00 C ATOM 351 C ASP A 27 33.446 17.841 20.298 1.00 0.00 C ATOM 352 O ASP A 27 34.068 17.678 19.249 1.00 0.00 O ATOM 353 CB ASP A 27 33.053 15.377 20.654 1.00 0.00 C ATOM 354 CG ASP A 27 34.242 14.950 21.503 1.00 0.00 C ATOM 355 OD1 ASP A 27 34.313 15.357 22.693 1.00 0.00 O ATOM 356 OD2 ASP A 27 35.110 14.201 20.982 1.00 0.00 O ATOM 0 H ASP A 27 31.000 16.521 19.671 1.00 0.00 H new ATOM 0 HA ASP A 27 32.646 16.929 22.019 1.00 0.00 H new ATOM 0 HB2 ASP A 27 32.226 14.688 20.829 1.00 0.00 H new ATOM 0 HB3 ASP A 27 33.320 15.293 19.601 1.00 0.00 H new ATOM 361 N CYS A 28 33.490 18.991 20.991 1.00 0.00 N ATOM 362 CA CYS A 28 34.329 20.123 20.738 1.00 0.00 C ATOM 363 C CYS A 28 35.727 19.903 21.203 1.00 0.00 C ATOM 364 O CYS A 28 36.631 20.679 20.899 1.00 0.00 O ATOM 365 CB CYS A 28 33.836 21.387 21.461 1.00 0.00 C ATOM 366 SG CYS A 28 32.299 22.031 20.739 1.00 0.00 S ATOM 0 H CYS A 28 32.886 19.142 21.799 1.00 0.00 H new ATOM 0 HA CYS A 28 34.293 20.254 19.657 1.00 0.00 H new ATOM 0 HB2 CYS A 28 33.674 21.161 22.515 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.608 22.155 21.414 1.00 0.00 H new ATOM 371 N SER A 29 35.930 18.818 21.973 1.00 0.00 N ATOM 372 CA SER A 29 37.190 18.315 22.425 1.00 0.00 C ATOM 373 C SER A 29 38.281 18.306 21.363 1.00 0.00 C ATOM 374 O SER A 29 39.351 18.932 21.588 1.00 0.00 O ATOM 375 CB SER A 29 37.055 16.888 22.982 1.00 0.00 C ATOM 376 OG SER A 29 38.250 16.412 23.584 1.00 0.00 O ATOM 377 OXT SER A 29 38.101 17.678 20.285 1.00 0.00 O ATOM 0 H SER A 29 35.151 18.249 22.304 1.00 0.00 H new ATOM 0 HA SER A 29 37.492 19.013 23.206 1.00 0.00 H new ATOM 0 HB2 SER A 29 36.250 16.865 23.717 1.00 0.00 H new ATOM 0 HB3 SER A 29 36.768 16.214 22.175 1.00 0.00 H new ATOM 0 HG SER A 29 38.107 15.503 23.921 1.00 0.00 H new