USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=5 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 -37:sc= 0.144 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.003) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N CYS A 4 22.375 23.652 22.148 1.00 0.00 N ATOM 62 CA CYS A 4 22.960 22.589 21.393 1.00 0.00 C ATOM 63 C CYS A 4 23.939 22.961 20.333 1.00 0.00 C ATOM 64 O CYS A 4 24.119 24.111 19.933 1.00 0.00 O ATOM 65 CB CYS A 4 21.929 21.557 20.903 1.00 0.00 C ATOM 66 SG CYS A 4 20.791 22.068 19.583 1.00 0.00 S ATOM 0 HA CYS A 4 23.590 22.107 22.141 1.00 0.00 H new ATOM 0 HB2 CYS A 4 22.472 20.678 20.557 1.00 0.00 H new ATOM 0 HB3 CYS A 4 21.332 21.246 21.760 1.00 0.00 H new ATOM 71 N GLY A 5 24.690 21.946 19.873 1.00 0.00 N ATOM 72 CA GLY A 5 25.569 22.070 18.752 1.00 0.00 C ATOM 73 C GLY A 5 26.849 22.768 19.066 1.00 0.00 C ATOM 74 O GLY A 5 27.639 23.036 18.163 1.00 0.00 O ATOM 0 H GLY A 5 24.687 21.015 20.290 1.00 0.00 H new ATOM 0 HA2 GLY A 5 25.793 21.076 18.366 1.00 0.00 H new ATOM 0 HA3 GLY A 5 25.056 22.612 17.958 1.00 0.00 H new ATOM 78 N LEU A 6 27.079 23.061 20.358 1.00 0.00 N ATOM 79 CA LEU A 6 28.197 23.845 20.779 1.00 0.00 C ATOM 80 C LEU A 6 29.290 22.926 21.210 1.00 0.00 C ATOM 81 O LEU A 6 29.915 22.251 20.394 1.00 0.00 O ATOM 82 CB LEU A 6 27.874 24.879 21.870 1.00 0.00 C ATOM 83 CG LEU A 6 26.816 25.901 21.421 1.00 0.00 C ATOM 84 CD1 LEU A 6 26.419 26.844 22.567 1.00 0.00 C ATOM 85 CD2 LEU A 6 27.266 26.729 20.204 1.00 0.00 C ATOM 0 H LEU A 6 26.480 22.749 21.122 1.00 0.00 H new ATOM 0 HA LEU A 6 28.512 24.443 19.924 1.00 0.00 H new ATOM 0 HB2 LEU A 6 27.519 24.362 22.762 1.00 0.00 H new ATOM 0 HB3 LEU A 6 28.787 25.405 22.149 1.00 0.00 H new ATOM 0 HG LEU A 6 25.947 25.314 21.123 1.00 0.00 H new ATOM 0 HD11 LEU A 6 25.670 27.552 22.213 1.00 0.00 H new ATOM 0 HD12 LEU A 6 26.007 26.262 23.391 1.00 0.00 H new ATOM 0 HD13 LEU A 6 27.298 27.388 22.912 1.00 0.00 H new ATOM 0 HD21 LEU A 6 26.480 27.433 19.932 1.00 0.00 H new ATOM 0 HD22 LEU A 6 28.174 27.278 20.453 1.00 0.00 H new ATOM 0 HD23 LEU A 6 27.463 26.063 19.364 1.00 0.00 H new ATOM 97 N CYS A 7 29.515 22.821 22.532 1.00 0.00 N ATOM 98 CA CYS A 7 30.470 21.886 23.041 1.00 0.00 C ATOM 99 C CYS A 7 29.985 21.275 24.310 1.00 0.00 C ATOM 100 O CYS A 7 29.510 21.953 25.219 1.00 0.00 O ATOM 101 CB CYS A 7 31.847 22.477 23.387 1.00 0.00 C ATOM 102 SG CYS A 7 32.684 23.371 22.043 1.00 0.00 S ATOM 0 H CYS A 7 29.041 23.378 23.243 1.00 0.00 H new ATOM 0 HA CYS A 7 30.581 21.174 22.223 1.00 0.00 H new ATOM 0 HB2 CYS A 7 31.728 23.156 24.231 1.00 0.00 H new ATOM 0 HB3 CYS A 7 32.496 21.667 23.719 1.00 0.00 H new ATOM 107 N ARG A 8 30.045 19.931 24.338 1.00 0.00 N ATOM 108 CA ARG A 8 29.560 19.069 25.371 1.00 0.00 C ATOM 109 C ARG A 8 28.087 19.210 25.542 1.00 0.00 C ATOM 110 O ARG A 8 27.500 18.814 26.548 1.00 0.00 O ATOM 111 CB ARG A 8 30.355 19.247 26.675 1.00 0.00 C ATOM 112 CG ARG A 8 30.254 18.068 27.644 1.00 0.00 C ATOM 113 CD ARG A 8 30.985 18.307 28.966 1.00 0.00 C ATOM 114 NE ARG A 8 30.595 17.185 29.867 1.00 0.00 N ATOM 115 CZ ARG A 8 31.323 16.040 30.020 1.00 0.00 C ATOM 116 NH1 ARG A 8 32.531 15.853 29.416 1.00 0.00 N ATOM 117 NH2 ARG A 8 30.769 15.037 30.762 1.00 0.00 N ATOM 0 H ARG A 8 30.469 19.406 23.573 1.00 0.00 H new ATOM 0 HA ARG A 8 29.729 18.036 25.065 1.00 0.00 H new ATOM 0 HB2 ARG A 8 31.404 19.409 26.427 1.00 0.00 H new ATOM 0 HB3 ARG A 8 30.004 20.147 27.180 1.00 0.00 H new ATOM 0 HG2 ARG A 8 29.203 17.865 27.850 1.00 0.00 H new ATOM 0 HG3 ARG A 8 30.663 17.178 27.166 1.00 0.00 H new ATOM 0 HD2 ARG A 8 32.064 18.328 28.815 1.00 0.00 H new ATOM 0 HD3 ARG A 8 30.705 19.268 29.397 1.00 0.00 H new ATOM 0 HE ARG A 8 29.732 17.278 30.402 1.00 0.00 H new ATOM 0 HH11 ARG A 8 32.923 16.584 28.823 1.00 0.00 H new ATOM 0 HH12 ARG A 8 33.042 14.982 29.557 1.00 0.00 H new ATOM 0 HH21 ARG A 8 29.845 15.160 31.177 1.00 0.00 H new ATOM 0 HH22 ARG A 8 31.279 14.165 30.902 1.00 0.00 H new ATOM 131 N TYR A 9 27.408 19.795 24.540 1.00 0.00 N ATOM 132 CA TYR A 9 26.109 20.334 24.800 1.00 0.00 C ATOM 133 C TYR A 9 25.099 19.281 24.503 1.00 0.00 C ATOM 134 O TYR A 9 24.607 18.583 25.389 1.00 0.00 O ATOM 135 CB TYR A 9 25.896 21.651 24.032 1.00 0.00 C ATOM 136 CG TYR A 9 24.927 22.575 24.687 1.00 0.00 C ATOM 137 CD1 TYR A 9 23.753 22.151 25.262 1.00 0.00 C ATOM 138 CD2 TYR A 9 25.234 23.914 24.738 1.00 0.00 C ATOM 139 CE1 TYR A 9 22.915 23.041 25.894 1.00 0.00 C ATOM 140 CE2 TYR A 9 24.386 24.820 25.329 1.00 0.00 C ATOM 141 CZ TYR A 9 23.226 24.379 25.923 1.00 0.00 C ATOM 142 OH TYR A 9 22.337 25.272 26.561 1.00 0.00 O ATOM 0 H TYR A 9 27.742 19.894 23.581 1.00 0.00 H new ATOM 0 HA TYR A 9 26.000 20.607 25.850 1.00 0.00 H new ATOM 0 HB2 TYR A 9 26.855 22.159 23.926 1.00 0.00 H new ATOM 0 HB3 TYR A 9 25.544 21.422 23.026 1.00 0.00 H new ATOM 0 HD1 TYR A 9 23.485 21.106 25.217 1.00 0.00 H new ATOM 0 HD2 TYR A 9 26.160 24.261 24.305 1.00 0.00 H new ATOM 0 HE1 TYR A 9 22.011 22.687 26.368 1.00 0.00 H new ATOM 0 HE2 TYR A 9 24.629 25.872 25.327 1.00 0.00 H new ATOM 0 HH TYR A 9 22.691 26.184 26.502 1.00 0.00 H new ATOM 152 N ARG A 10 24.794 19.109 23.204 1.00 0.00 N ATOM 153 CA ARG A 10 24.107 17.980 22.660 1.00 0.00 C ATOM 154 C ARG A 10 24.183 18.213 21.190 1.00 0.00 C ATOM 155 O ARG A 10 24.465 19.328 20.754 1.00 0.00 O ATOM 156 CB ARG A 10 22.758 17.494 23.217 1.00 0.00 C ATOM 157 CG ARG A 10 21.541 18.414 23.117 1.00 0.00 C ATOM 158 CD ARG A 10 20.515 18.017 22.054 1.00 0.00 C ATOM 159 NE ARG A 10 20.069 16.632 22.370 1.00 0.00 N ATOM 160 CZ ARG A 10 19.488 15.767 21.487 1.00 0.00 C ATOM 161 NH1 ARG A 10 19.474 15.985 20.140 1.00 0.00 N ATOM 162 NH2 ARG A 10 18.926 14.615 21.961 1.00 0.00 N ATOM 0 H ARG A 10 25.042 19.798 22.494 1.00 0.00 H new ATOM 0 HA ARG A 10 24.603 17.075 23.010 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.509 16.562 22.710 1.00 0.00 H new ATOM 0 HB3 ARG A 10 22.904 17.254 24.270 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.045 18.441 24.087 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.886 19.426 22.907 1.00 0.00 H new ATOM 0 HD2 ARG A 10 19.669 18.705 22.060 1.00 0.00 H new ATOM 0 HD3 ARG A 10 20.956 18.062 21.058 1.00 0.00 H new ATOM 0 HE ARG A 10 20.209 16.302 23.325 1.00 0.00 H new ATOM 0 HH11 ARG A 10 19.910 16.823 19.754 1.00 0.00 H new ATOM 0 HH12 ARG A 10 19.028 15.310 19.519 1.00 0.00 H new ATOM 0 HH21 ARG A 10 18.945 14.412 22.960 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.488 13.958 21.315 1.00 0.00 H new ATOM 176 N CYS A 11 24.032 17.174 20.350 1.00 0.00 N ATOM 177 CA CYS A 11 23.908 17.298 18.930 1.00 0.00 C ATOM 178 C CYS A 11 22.576 17.843 18.543 1.00 0.00 C ATOM 179 O CYS A 11 21.563 17.305 18.990 1.00 0.00 O ATOM 180 CB CYS A 11 24.039 15.922 18.258 1.00 0.00 C ATOM 181 SG CYS A 11 25.413 14.966 18.962 1.00 0.00 S ATOM 0 H CYS A 11 23.995 16.207 20.673 1.00 0.00 H new ATOM 0 HA CYS A 11 24.700 17.974 18.606 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.109 15.367 18.379 1.00 0.00 H new ATOM 0 HB3 CYS A 11 24.196 16.052 17.187 1.00 0.00 H new ATOM 186 N CYS A 12 22.472 18.919 17.741 1.00 0.00 N ATOM 187 CA CYS A 12 21.186 19.466 17.438 1.00 0.00 C ATOM 188 C CYS A 12 20.303 18.591 16.618 1.00 0.00 C ATOM 189 O CYS A 12 19.371 17.984 17.146 1.00 0.00 O ATOM 190 CB CYS A 12 21.267 20.863 16.801 1.00 0.00 C ATOM 191 SG CYS A 12 21.912 22.160 17.894 1.00 0.00 S ATOM 0 H CYS A 12 23.261 19.402 17.310 1.00 0.00 H new ATOM 0 HA CYS A 12 20.718 19.546 18.419 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.899 20.807 15.915 1.00 0.00 H new ATOM 0 HB3 CYS A 12 20.271 21.152 16.465 1.00 0.00 H new ATOM 196 N SER A 13 20.569 18.426 15.310 1.00 0.00 N ATOM 197 CA SER A 13 19.824 17.515 14.496 1.00 0.00 C ATOM 198 C SER A 13 20.628 16.297 14.195 1.00 0.00 C ATOM 199 O SER A 13 20.175 15.334 13.578 1.00 0.00 O ATOM 200 CB SER A 13 19.370 18.191 13.191 1.00 0.00 C ATOM 201 OG SER A 13 18.402 17.420 12.495 1.00 0.00 O ATOM 0 H SER A 13 21.305 18.927 14.813 1.00 0.00 H new ATOM 0 HA SER A 13 18.937 17.215 15.054 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.955 19.173 13.418 1.00 0.00 H new ATOM 0 HB3 SER A 13 20.235 18.352 12.547 1.00 0.00 H new ATOM 0 HG SER A 13 18.616 16.468 12.585 1.00 0.00 H new ATOM 207 N GLY A 14 21.897 16.281 14.638 1.00 0.00 N ATOM 208 CA GLY A 14 22.901 15.388 14.146 1.00 0.00 C ATOM 209 C GLY A 14 23.770 16.206 13.252 1.00 0.00 C ATOM 210 O GLY A 14 23.878 15.992 12.046 1.00 0.00 O ATOM 0 H GLY A 14 22.237 16.911 15.364 1.00 0.00 H new ATOM 0 HA2 GLY A 14 23.477 14.958 14.965 1.00 0.00 H new ATOM 0 HA3 GLY A 14 22.452 14.557 13.602 1.00 0.00 H new ATOM 214 N GLY A 15 24.375 17.253 13.840 1.00 0.00 N ATOM 215 CA GLY A 15 24.931 18.328 13.080 1.00 0.00 C ATOM 216 C GLY A 15 25.150 19.433 14.055 1.00 0.00 C ATOM 217 O GLY A 15 24.227 20.105 14.512 1.00 0.00 O ATOM 0 H GLY A 15 24.479 17.355 14.850 1.00 0.00 H new ATOM 0 HA2 GLY A 15 25.867 18.031 12.607 1.00 0.00 H new ATOM 0 HA3 GLY A 15 24.254 18.636 12.283 1.00 0.00 H new ATOM 221 N CYS A 16 26.422 19.608 14.455 1.00 0.00 N ATOM 222 CA CYS A 16 26.866 20.738 15.210 1.00 0.00 C ATOM 223 C CYS A 16 27.138 21.928 14.356 1.00 0.00 C ATOM 224 O CYS A 16 27.246 21.855 13.133 1.00 0.00 O ATOM 225 CB CYS A 16 28.178 20.417 15.946 1.00 0.00 C ATOM 226 SG CYS A 16 27.924 19.183 17.254 1.00 0.00 S ATOM 0 H CYS A 16 27.165 18.942 14.246 1.00 0.00 H new ATOM 0 HA CYS A 16 26.057 20.962 15.905 1.00 0.00 H new ATOM 0 HB2 CYS A 16 28.915 20.047 15.233 1.00 0.00 H new ATOM 0 HB3 CYS A 16 28.585 21.330 16.380 1.00 0.00 H new ATOM 231 N SER A 17 27.290 23.093 15.011 1.00 0.00 N ATOM 232 CA SER A 17 27.849 24.267 14.416 1.00 0.00 C ATOM 233 C SER A 17 29.268 24.406 14.846 1.00 0.00 C ATOM 234 O SER A 17 30.131 24.783 14.054 1.00 0.00 O ATOM 235 CB SER A 17 27.078 25.542 14.798 1.00 0.00 C ATOM 236 OG SER A 17 25.743 25.452 14.322 1.00 0.00 O ATOM 0 H SER A 17 27.015 23.222 15.985 1.00 0.00 H new ATOM 0 HA SER A 17 27.780 24.152 13.334 1.00 0.00 H new ATOM 0 HB2 SER A 17 27.081 25.670 15.880 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.569 26.417 14.372 1.00 0.00 H new ATOM 0 HG SER A 17 25.253 26.264 14.568 1.00 0.00 H new ATOM 242 N SER A 18 29.579 24.088 16.116 1.00 0.00 N ATOM 243 CA SER A 18 30.879 24.313 16.666 1.00 0.00 C ATOM 244 C SER A 18 31.746 23.109 16.528 1.00 0.00 C ATOM 245 O SER A 18 32.691 23.106 15.741 1.00 0.00 O ATOM 246 CB SER A 18 30.790 24.755 18.137 1.00 0.00 C ATOM 247 OG SER A 18 32.021 25.272 18.621 1.00 0.00 O ATOM 0 H SER A 18 28.918 23.669 16.770 1.00 0.00 H new ATOM 0 HA SER A 18 31.338 25.121 16.096 1.00 0.00 H new ATOM 0 HB2 SER A 18 30.015 25.514 18.239 1.00 0.00 H new ATOM 0 HB3 SER A 18 30.489 23.906 18.751 1.00 0.00 H new ATOM 0 HG SER A 18 31.917 25.541 19.558 1.00 0.00 H new ATOM 253 N GLY A 19 31.468 22.023 17.272 1.00 0.00 N ATOM 254 CA GLY A 19 32.334 20.885 17.308 1.00 0.00 C ATOM 255 C GLY A 19 31.933 19.799 16.371 1.00 0.00 C ATOM 256 O GLY A 19 31.991 19.941 15.151 1.00 0.00 O ATOM 0 H GLY A 19 30.635 21.933 17.854 1.00 0.00 H new ATOM 0 HA2 GLY A 19 33.349 21.204 17.068 1.00 0.00 H new ATOM 0 HA3 GLY A 19 32.356 20.488 18.323 1.00 0.00 H new ATOM 260 N LYS A 20 31.494 18.656 16.932 1.00 0.00 N ATOM 261 CA LYS A 20 31.382 17.438 16.193 1.00 0.00 C ATOM 262 C LYS A 20 30.768 16.397 17.065 1.00 0.00 C ATOM 263 O LYS A 20 31.419 15.748 17.884 1.00 0.00 O ATOM 264 CB LYS A 20 32.751 16.943 15.698 1.00 0.00 C ATOM 265 CG LYS A 20 32.713 15.725 14.770 1.00 0.00 C ATOM 266 CD LYS A 20 31.958 16.001 13.470 1.00 0.00 C ATOM 267 CE LYS A 20 32.189 14.909 12.422 1.00 0.00 C ATOM 268 NZ LYS A 20 31.099 14.910 11.420 1.00 0.00 N ATOM 0 H LYS A 20 31.214 18.578 17.910 1.00 0.00 H new ATOM 0 HA LYS A 20 30.758 17.626 15.319 1.00 0.00 H new ATOM 0 HB2 LYS A 20 33.247 17.761 15.176 1.00 0.00 H new ATOM 0 HB3 LYS A 20 33.365 16.699 16.565 1.00 0.00 H new ATOM 0 HG2 LYS A 20 33.733 15.419 14.536 1.00 0.00 H new ATOM 0 HG3 LYS A 20 32.241 14.891 15.290 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.892 16.079 13.681 1.00 0.00 H new ATOM 0 HD3 LYS A 20 32.274 16.963 13.066 1.00 0.00 H new ATOM 0 HE2 LYS A 20 33.146 15.070 11.926 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.242 13.935 12.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.273 14.163 10.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.191 14.734 11.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.067 15.833 10.943 1.00 0.00 H new ATOM 282 N CYS A 21 29.439 16.232 16.949 1.00 0.00 N ATOM 283 CA CYS A 21 28.585 15.287 17.601 1.00 0.00 C ATOM 284 C CYS A 21 29.191 13.953 17.862 1.00 0.00 C ATOM 285 O CYS A 21 29.544 13.210 16.947 1.00 0.00 O ATOM 286 CB CYS A 21 27.344 15.067 16.720 1.00 0.00 C ATOM 287 SG CYS A 21 26.096 13.917 17.366 1.00 0.00 S ATOM 0 H CYS A 21 28.903 16.833 16.324 1.00 0.00 H new ATOM 0 HA CYS A 21 28.360 15.720 18.576 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.867 16.033 16.553 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.675 14.703 15.747 1.00 0.00 H new ATOM 292 N VAL A 22 29.337 13.593 19.149 1.00 0.00 N ATOM 293 CA VAL A 22 30.073 12.434 19.549 1.00 0.00 C ATOM 294 C VAL A 22 29.342 11.166 19.275 1.00 0.00 C ATOM 295 O VAL A 22 29.920 10.141 18.916 1.00 0.00 O ATOM 296 CB VAL A 22 30.530 12.508 20.976 1.00 0.00 C ATOM 297 CG1 VAL A 22 29.487 12.144 22.047 1.00 0.00 C ATOM 298 CG2 VAL A 22 31.783 11.635 21.152 1.00 0.00 C ATOM 0 H VAL A 22 28.936 14.117 19.927 1.00 0.00 H new ATOM 0 HA VAL A 22 30.968 12.423 18.927 1.00 0.00 H new ATOM 0 HB VAL A 22 30.737 13.564 21.150 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.935 12.235 23.037 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.636 12.820 21.970 1.00 0.00 H new ATOM 0 HG13 VAL A 22 29.151 11.119 21.894 1.00 0.00 H new ATOM 0 HG21 VAL A 22 32.119 11.685 22.188 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.545 10.602 20.898 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.574 11.998 20.496 1.00 0.00 H new ATOM 308 N ASN A 23 28.012 11.230 19.461 1.00 0.00 N ATOM 309 CA ASN A 23 27.094 10.140 19.585 1.00 0.00 C ATOM 310 C ASN A 23 25.846 10.755 20.119 1.00 0.00 C ATOM 311 O ASN A 23 24.734 10.449 19.696 1.00 0.00 O ATOM 312 CB ASN A 23 27.579 9.025 20.528 1.00 0.00 C ATOM 313 CG ASN A 23 27.485 7.673 19.839 1.00 0.00 C ATOM 314 OD1 ASN A 23 26.390 7.236 19.484 1.00 0.00 O ATOM 315 ND2 ASN A 23 28.632 6.979 19.611 1.00 0.00 N ATOM 0 H ASN A 23 27.537 12.130 19.531 1.00 0.00 H new ATOM 0 HA ASN A 23 26.964 9.649 18.620 1.00 0.00 H new ATOM 0 HB2 ASN A 23 28.609 9.216 20.829 1.00 0.00 H new ATOM 0 HB3 ASN A 23 26.977 9.020 21.437 1.00 0.00 H new ATOM 0 HD21 ASN A 23 28.596 6.077 19.137 1.00 0.00 H new ATOM 0 HD22 ASN A 23 29.528 7.361 19.914 1.00 0.00 H new ATOM 322 N GLY A 24 26.008 11.677 21.084 1.00 0.00 N ATOM 323 CA GLY A 24 24.907 12.291 21.759 1.00 0.00 C ATOM 324 C GLY A 24 25.155 13.673 22.257 1.00 0.00 C ATOM 325 O GLY A 24 24.270 14.318 22.819 1.00 0.00 O ATOM 0 H GLY A 24 26.921 12.003 21.402 1.00 0.00 H new ATOM 0 HA2 GLY A 24 24.054 12.315 21.081 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.625 11.663 22.604 1.00 0.00 H new ATOM 329 N ALA A 25 26.369 14.217 22.064 1.00 0.00 N ATOM 330 CA ALA A 25 26.715 15.552 22.437 1.00 0.00 C ATOM 331 C ALA A 25 27.900 15.962 21.633 1.00 0.00 C ATOM 332 O ALA A 25 28.740 15.156 21.235 1.00 0.00 O ATOM 333 CB ALA A 25 26.991 15.742 23.941 1.00 0.00 C ATOM 0 H ALA A 25 27.139 13.707 21.631 1.00 0.00 H new ATOM 0 HA ALA A 25 25.851 16.184 22.230 1.00 0.00 H new ATOM 0 HB1 ALA A 25 27.246 16.784 24.135 1.00 0.00 H new ATOM 0 HB2 ALA A 25 26.101 15.474 24.511 1.00 0.00 H new ATOM 0 HB3 ALA A 25 27.821 15.103 24.242 1.00 0.00 H new ATOM 339 N CYS A 26 27.946 17.261 21.289 1.00 0.00 N ATOM 340 CA CYS A 26 28.958 17.843 20.462 1.00 0.00 C ATOM 341 C CYS A 26 30.339 17.798 21.018 1.00 0.00 C ATOM 342 O CYS A 26 30.625 18.378 22.064 1.00 0.00 O ATOM 343 CB CYS A 26 28.543 19.302 20.210 1.00 0.00 C ATOM 344 SG CYS A 26 29.213 19.919 18.638 1.00 0.00 S ATOM 0 H CYS A 26 27.247 17.936 21.601 1.00 0.00 H new ATOM 0 HA CYS A 26 29.016 17.250 19.549 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.456 19.376 20.198 1.00 0.00 H new ATOM 0 HB3 CYS A 26 28.896 19.929 21.029 1.00 0.00 H new ATOM 349 N ASP A 27 31.223 17.057 20.326 1.00 0.00 N ATOM 350 CA ASP A 27 32.572 16.760 20.702 1.00 0.00 C ATOM 351 C ASP A 27 33.530 17.681 20.030 1.00 0.00 C ATOM 352 O ASP A 27 34.179 17.410 19.022 1.00 0.00 O ATOM 353 CB ASP A 27 32.943 15.282 20.497 1.00 0.00 C ATOM 354 CG ASP A 27 33.505 14.644 21.761 1.00 0.00 C ATOM 355 OD1 ASP A 27 33.065 15.012 22.882 1.00 0.00 O ATOM 356 OD2 ASP A 27 34.393 13.758 21.644 1.00 0.00 O ATOM 0 H ASP A 27 30.974 16.632 19.433 1.00 0.00 H new ATOM 0 HA ASP A 27 32.645 16.932 21.776 1.00 0.00 H new ATOM 0 HB2 ASP A 27 32.060 14.730 20.176 1.00 0.00 H new ATOM 0 HB3 ASP A 27 33.677 15.202 19.696 1.00 0.00 H new ATOM 361 N CYS A 28 33.672 18.847 20.685 1.00 0.00 N ATOM 362 CA CYS A 28 34.738 19.785 20.509 1.00 0.00 C ATOM 363 C CYS A 28 36.036 19.233 20.991 1.00 0.00 C ATOM 364 O CYS A 28 37.097 19.538 20.448 1.00 0.00 O ATOM 365 CB CYS A 28 34.469 21.080 21.293 1.00 0.00 C ATOM 366 SG CYS A 28 32.995 21.926 20.653 1.00 0.00 S ATOM 0 H CYS A 28 32.996 19.155 21.384 1.00 0.00 H new ATOM 0 HA CYS A 28 34.793 19.990 19.440 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.332 20.849 22.349 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.333 21.740 21.221 1.00 0.00 H new ATOM 371 N SER A 29 35.932 18.396 22.040 1.00 0.00 N ATOM 372 CA SER A 29 36.930 17.651 22.741 1.00 0.00 C ATOM 373 C SER A 29 38.112 17.160 21.917 1.00 0.00 C ATOM 374 O SER A 29 39.266 17.555 22.234 1.00 0.00 O ATOM 375 CB SER A 29 36.289 16.439 23.437 1.00 0.00 C ATOM 376 OG SER A 29 37.037 15.990 24.557 1.00 0.00 O ATOM 377 OXT SER A 29 37.902 16.363 20.964 1.00 0.00 O ATOM 0 H SER A 29 35.014 18.222 22.449 1.00 0.00 H new ATOM 0 HA SER A 29 37.343 18.370 23.448 1.00 0.00 H new ATOM 0 HB2 SER A 29 35.282 16.702 23.760 1.00 0.00 H new ATOM 0 HB3 SER A 29 36.191 15.624 22.720 1.00 0.00 H new ATOM 0 HG SER A 29 36.587 15.221 24.964 1.00 0.00 H new