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 -48:sc= 0.127 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -111:sc= 0.189 USER MOD Single : A 20 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0576) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N CYS A 4 22.252 23.210 22.062 1.00 0.00 N ATOM 62 CA CYS A 4 22.769 22.242 21.144 1.00 0.00 C ATOM 63 C CYS A 4 23.643 22.717 20.035 1.00 0.00 C ATOM 64 O CYS A 4 23.668 23.872 19.611 1.00 0.00 O ATOM 65 CB CYS A 4 21.718 21.259 20.603 1.00 0.00 C ATOM 66 SG CYS A 4 20.579 21.832 19.310 1.00 0.00 S ATOM 0 HA CYS A 4 23.447 21.716 21.816 1.00 0.00 H new ATOM 0 HB2 CYS A 4 22.247 20.388 20.216 1.00 0.00 H new ATOM 0 HB3 CYS A 4 21.117 20.919 21.447 1.00 0.00 H new ATOM 71 N GLY A 5 24.438 21.766 19.514 1.00 0.00 N ATOM 72 CA GLY A 5 25.279 21.962 18.374 1.00 0.00 C ATOM 73 C GLY A 5 26.556 22.640 18.735 1.00 0.00 C ATOM 74 O GLY A 5 27.353 22.942 17.849 1.00 0.00 O ATOM 0 H GLY A 5 24.498 20.824 19.901 1.00 0.00 H new ATOM 0 HA2 GLY A 5 25.497 20.998 17.914 1.00 0.00 H new ATOM 0 HA3 GLY A 5 24.749 22.558 17.630 1.00 0.00 H new ATOM 78 N LEU A 6 26.756 22.908 20.038 1.00 0.00 N ATOM 79 CA LEU A 6 27.783 23.788 20.503 1.00 0.00 C ATOM 80 C LEU A 6 28.925 22.961 20.982 1.00 0.00 C ATOM 81 O LEU A 6 29.614 22.317 20.192 1.00 0.00 O ATOM 82 CB LEU A 6 27.317 24.798 21.564 1.00 0.00 C ATOM 83 CG LEU A 6 26.164 25.698 21.086 1.00 0.00 C ATOM 84 CD1 LEU A 6 25.589 26.510 22.259 1.00 0.00 C ATOM 85 CD2 LEU A 6 26.532 26.647 19.931 1.00 0.00 C ATOM 0 H LEU A 6 26.191 22.504 20.785 1.00 0.00 H new ATOM 0 HA LEU A 6 28.093 24.414 19.666 1.00 0.00 H new ATOM 0 HB2 LEU A 6 27.000 24.257 22.456 1.00 0.00 H new ATOM 0 HB3 LEU A 6 28.161 25.424 21.854 1.00 0.00 H new ATOM 0 HG LEU A 6 25.413 25.014 20.691 1.00 0.00 H new ATOM 0 HD11 LEU A 6 24.775 27.140 21.901 1.00 0.00 H new ATOM 0 HD12 LEU A 6 25.212 25.829 23.022 1.00 0.00 H new ATOM 0 HD13 LEU A 6 26.372 27.137 22.686 1.00 0.00 H new ATOM 0 HD21 LEU A 6 25.661 27.243 19.658 1.00 0.00 H new ATOM 0 HD22 LEU A 6 27.340 27.308 20.246 1.00 0.00 H new ATOM 0 HD23 LEU A 6 26.856 26.063 19.070 1.00 0.00 H new ATOM 97 N CYS A 7 29.099 22.895 22.315 1.00 0.00 N ATOM 98 CA CYS A 7 30.092 22.040 22.884 1.00 0.00 C ATOM 99 C CYS A 7 29.686 21.418 24.176 1.00 0.00 C ATOM 100 O CYS A 7 29.152 22.060 25.079 1.00 0.00 O ATOM 101 CB CYS A 7 31.429 22.730 23.204 1.00 0.00 C ATOM 102 SG CYS A 7 32.226 23.561 21.799 1.00 0.00 S ATOM 0 H CYS A 7 28.556 23.430 22.993 1.00 0.00 H new ATOM 0 HA CYS A 7 30.207 21.302 22.091 1.00 0.00 H new ATOM 0 HB2 CYS A 7 31.261 23.464 23.992 1.00 0.00 H new ATOM 0 HB3 CYS A 7 32.118 21.985 23.603 1.00 0.00 H new ATOM 107 N ARG A 8 29.845 20.082 24.205 1.00 0.00 N ATOM 108 CA ARG A 8 29.374 19.112 25.144 1.00 0.00 C ATOM 109 C ARG A 8 27.903 19.251 25.345 1.00 0.00 C ATOM 110 O ARG A 8 27.311 18.906 26.366 1.00 0.00 O ATOM 111 CB ARG A 8 30.171 19.054 26.457 1.00 0.00 C ATOM 112 CG ARG A 8 30.084 17.673 27.111 1.00 0.00 C ATOM 113 CD ARG A 8 30.813 17.545 28.450 1.00 0.00 C ATOM 114 NE ARG A 8 30.833 16.095 28.793 1.00 0.00 N ATOM 115 CZ ARG A 8 29.925 15.453 29.585 1.00 0.00 C ATOM 116 NH1 ARG A 8 29.056 16.095 30.419 1.00 0.00 N ATOM 117 NH2 ARG A 8 29.910 14.090 29.546 1.00 0.00 N ATOM 0 H ARG A 8 30.378 19.626 23.465 1.00 0.00 H new ATOM 0 HA ARG A 8 29.559 18.133 24.701 1.00 0.00 H new ATOM 0 HB2 ARG A 8 31.215 19.298 26.260 1.00 0.00 H new ATOM 0 HB3 ARG A 8 29.792 19.808 27.147 1.00 0.00 H new ATOM 0 HG2 ARG A 8 29.033 17.424 27.261 1.00 0.00 H new ATOM 0 HG3 ARG A 8 30.491 16.934 26.421 1.00 0.00 H new ATOM 0 HD2 ARG A 8 31.827 17.939 28.377 1.00 0.00 H new ATOM 0 HD3 ARG A 8 30.303 18.118 29.224 1.00 0.00 H new ATOM 0 HE ARG A 8 31.590 15.534 28.403 1.00 0.00 H new ATOM 0 HH11 ARG A 8 29.062 17.113 30.475 1.00 0.00 H new ATOM 0 HH12 ARG A 8 28.401 15.556 30.986 1.00 0.00 H new ATOM 0 HH21 ARG A 8 30.561 13.590 28.941 1.00 0.00 H new ATOM 0 HH22 ARG A 8 29.247 13.571 30.122 1.00 0.00 H new ATOM 131 N TYR A 9 27.250 19.842 24.327 1.00 0.00 N ATOM 132 CA TYR A 9 26.048 20.552 24.634 1.00 0.00 C ATOM 133 C TYR A 9 24.879 19.661 24.386 1.00 0.00 C ATOM 134 O TYR A 9 24.124 19.287 25.283 1.00 0.00 O ATOM 135 CB TYR A 9 25.950 21.842 23.802 1.00 0.00 C ATOM 136 CG TYR A 9 25.425 22.955 24.641 1.00 0.00 C ATOM 137 CD1 TYR A 9 24.117 22.961 25.065 1.00 0.00 C ATOM 138 CD2 TYR A 9 26.268 23.958 25.056 1.00 0.00 C ATOM 139 CE1 TYR A 9 23.655 23.984 25.859 1.00 0.00 C ATOM 140 CE2 TYR A 9 25.805 24.995 25.831 1.00 0.00 C ATOM 141 CZ TYR A 9 24.486 25.019 26.220 1.00 0.00 C ATOM 142 OH TYR A 9 23.997 26.100 26.983 1.00 0.00 O ATOM 0 H TYR A 9 27.532 19.833 23.347 1.00 0.00 H new ATOM 0 HA TYR A 9 26.056 20.843 25.684 1.00 0.00 H new ATOM 0 HB2 TYR A 9 26.932 22.105 23.408 1.00 0.00 H new ATOM 0 HB3 TYR A 9 25.295 21.682 22.945 1.00 0.00 H new ATOM 0 HD1 TYR A 9 23.452 22.161 24.774 1.00 0.00 H new ATOM 0 HD2 TYR A 9 27.309 23.931 24.769 1.00 0.00 H new ATOM 0 HE1 TYR A 9 22.631 23.975 26.202 1.00 0.00 H new ATOM 0 HE2 TYR A 9 26.474 25.787 26.133 1.00 0.00 H new ATOM 0 HH TYR A 9 24.722 26.739 27.147 1.00 0.00 H new ATOM 152 N ARG A 10 24.785 19.258 23.106 1.00 0.00 N ATOM 153 CA ARG A 10 24.137 18.079 22.623 1.00 0.00 C ATOM 154 C ARG A 10 24.305 18.243 21.150 1.00 0.00 C ATOM 155 O ARG A 10 24.698 19.311 20.686 1.00 0.00 O ATOM 156 CB ARG A 10 22.760 17.586 23.099 1.00 0.00 C ATOM 157 CG ARG A 10 21.572 18.529 22.899 1.00 0.00 C ATOM 158 CD ARG A 10 20.255 17.977 23.448 1.00 0.00 C ATOM 159 NE ARG A 10 19.784 16.948 22.479 1.00 0.00 N ATOM 160 CZ ARG A 10 18.716 17.146 21.653 1.00 0.00 C ATOM 161 NH1 ARG A 10 17.728 18.035 21.968 1.00 0.00 N ATOM 162 NH2 ARG A 10 18.597 16.436 20.495 1.00 0.00 N ATOM 0 H ARG A 10 25.197 19.803 22.349 1.00 0.00 H new ATOM 0 HA ARG A 10 24.600 17.216 23.101 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.539 16.651 22.584 1.00 0.00 H new ATOM 0 HB3 ARG A 10 22.833 17.355 24.162 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.788 19.481 23.384 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.456 18.733 21.835 1.00 0.00 H new ATOM 0 HD2 ARG A 10 20.401 17.540 24.436 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.518 18.772 23.557 1.00 0.00 H new ATOM 0 HE ARG A 10 20.281 16.058 22.431 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.779 18.568 22.836 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.939 18.166 21.335 1.00 0.00 H new ATOM 0 HH21 ARG A 10 19.309 15.751 20.241 1.00 0.00 H new ATOM 0 HH22 ARG A 10 17.796 16.590 19.883 1.00 0.00 H new ATOM 176 N CYS A 11 24.109 17.178 20.352 1.00 0.00 N ATOM 177 CA CYS A 11 23.854 17.261 18.948 1.00 0.00 C ATOM 178 C CYS A 11 22.613 18.026 18.638 1.00 0.00 C ATOM 179 O CYS A 11 21.639 17.902 19.380 1.00 0.00 O ATOM 180 CB CYS A 11 23.691 15.850 18.358 1.00 0.00 C ATOM 181 SG CYS A 11 24.997 14.746 18.970 1.00 0.00 S ATOM 0 H CYS A 11 24.129 16.219 20.700 1.00 0.00 H new ATOM 0 HA CYS A 11 24.707 17.779 18.510 1.00 0.00 H new ATOM 0 HB2 CYS A 11 22.713 15.449 18.625 1.00 0.00 H new ATOM 0 HB3 CYS A 11 23.729 15.898 17.270 1.00 0.00 H new ATOM 186 N CYS A 12 22.571 18.866 17.589 1.00 0.00 N ATOM 187 CA CYS A 12 21.303 19.378 17.170 1.00 0.00 C ATOM 188 C CYS A 12 20.575 18.418 16.293 1.00 0.00 C ATOM 189 O CYS A 12 19.896 17.513 16.777 1.00 0.00 O ATOM 190 CB CYS A 12 21.368 20.761 16.501 1.00 0.00 C ATOM 191 SG CYS A 12 21.665 22.156 17.626 1.00 0.00 S ATOM 0 H CYS A 12 23.378 19.181 17.050 1.00 0.00 H new ATOM 0 HA CYS A 12 20.744 19.508 18.097 1.00 0.00 H new ATOM 0 HB2 CYS A 12 22.159 20.746 15.751 1.00 0.00 H new ATOM 0 HB3 CYS A 12 20.431 20.935 15.973 1.00 0.00 H new ATOM 196 N SER A 13 20.692 18.537 14.958 1.00 0.00 N ATOM 197 CA SER A 13 19.971 17.708 14.042 1.00 0.00 C ATOM 198 C SER A 13 20.866 16.651 13.491 1.00 0.00 C ATOM 199 O SER A 13 20.578 16.009 12.482 1.00 0.00 O ATOM 200 CB SER A 13 19.404 18.548 12.886 1.00 0.00 C ATOM 201 OG SER A 13 18.364 17.873 12.194 1.00 0.00 O ATOM 0 H SER A 13 21.298 19.222 14.506 1.00 0.00 H new ATOM 0 HA SER A 13 19.147 17.241 14.581 1.00 0.00 H new ATOM 0 HB2 SER A 13 19.025 19.492 13.277 1.00 0.00 H new ATOM 0 HB3 SER A 13 20.205 18.790 12.188 1.00 0.00 H new ATOM 0 HG SER A 13 18.649 16.958 11.987 1.00 0.00 H new ATOM 207 N GLY A 14 22.030 16.429 14.127 1.00 0.00 N ATOM 208 CA GLY A 14 23.058 15.586 13.601 1.00 0.00 C ATOM 209 C GLY A 14 23.918 16.378 12.677 1.00 0.00 C ATOM 210 O GLY A 14 24.076 16.060 11.498 1.00 0.00 O ATOM 0 H GLY A 14 22.262 16.846 15.029 1.00 0.00 H new ATOM 0 HA2 GLY A 14 23.658 15.175 14.413 1.00 0.00 H new ATOM 0 HA3 GLY A 14 22.617 14.741 13.072 1.00 0.00 H new ATOM 214 N GLY A 15 24.468 17.492 13.192 1.00 0.00 N ATOM 215 CA GLY A 15 25.311 18.381 12.455 1.00 0.00 C ATOM 216 C GLY A 15 25.535 19.599 13.284 1.00 0.00 C ATOM 217 O GLY A 15 24.770 20.562 13.238 1.00 0.00 O ATOM 0 H GLY A 15 24.320 17.784 14.158 1.00 0.00 H new ATOM 0 HA2 GLY A 15 26.261 17.899 12.222 1.00 0.00 H new ATOM 0 HA3 GLY A 15 24.846 18.647 11.505 1.00 0.00 H new ATOM 221 N CYS A 16 26.580 19.591 14.130 1.00 0.00 N ATOM 222 CA CYS A 16 26.929 20.705 14.957 1.00 0.00 C ATOM 223 C CYS A 16 27.387 21.911 14.211 1.00 0.00 C ATOM 224 O CYS A 16 27.870 21.842 13.083 1.00 0.00 O ATOM 225 CB CYS A 16 28.147 20.353 15.828 1.00 0.00 C ATOM 226 SG CYS A 16 27.783 19.170 17.157 1.00 0.00 S ATOM 0 H CYS A 16 27.199 18.788 14.242 1.00 0.00 H new ATOM 0 HA CYS A 16 26.012 20.918 15.506 1.00 0.00 H new ATOM 0 HB2 CYS A 16 28.930 19.940 15.191 1.00 0.00 H new ATOM 0 HB3 CYS A 16 28.544 21.268 16.268 1.00 0.00 H new ATOM 231 N SER A 17 27.359 23.078 14.879 1.00 0.00 N ATOM 232 CA SER A 17 28.040 24.245 14.412 1.00 0.00 C ATOM 233 C SER A 17 29.483 24.178 14.778 1.00 0.00 C ATOM 234 O SER A 17 30.351 24.487 13.964 1.00 0.00 O ATOM 235 CB SER A 17 27.481 25.549 15.008 1.00 0.00 C ATOM 236 OG SER A 17 26.157 25.754 14.539 1.00 0.00 O ATOM 0 H SER A 17 26.856 23.213 15.756 1.00 0.00 H new ATOM 0 HA SER A 17 27.895 24.261 13.332 1.00 0.00 H new ATOM 0 HB2 SER A 17 27.489 25.496 16.097 1.00 0.00 H new ATOM 0 HB3 SER A 17 28.113 26.391 14.725 1.00 0.00 H new ATOM 0 HG SER A 17 25.800 26.583 14.920 1.00 0.00 H new ATOM 242 N SER A 18 29.814 23.740 16.005 1.00 0.00 N ATOM 243 CA SER A 18 31.156 23.872 16.476 1.00 0.00 C ATOM 244 C SER A 18 31.929 22.606 16.337 1.00 0.00 C ATOM 245 O SER A 18 32.827 22.506 15.502 1.00 0.00 O ATOM 246 CB SER A 18 31.260 24.398 17.918 1.00 0.00 C ATOM 247 OG SER A 18 32.607 24.662 18.284 1.00 0.00 O ATOM 0 H SER A 18 29.166 23.302 16.660 1.00 0.00 H new ATOM 0 HA SER A 18 31.601 24.628 15.829 1.00 0.00 H new ATOM 0 HB2 SER A 18 30.671 25.310 18.016 1.00 0.00 H new ATOM 0 HB3 SER A 18 30.833 23.667 18.604 1.00 0.00 H new ATOM 0 HG SER A 18 32.894 24.016 18.963 1.00 0.00 H new ATOM 253 N GLY A 19 31.639 21.594 17.174 1.00 0.00 N ATOM 254 CA GLY A 19 32.519 20.477 17.333 1.00 0.00 C ATOM 255 C GLY A 19 32.169 19.347 16.428 1.00 0.00 C ATOM 256 O GLY A 19 32.433 19.386 15.228 1.00 0.00 O ATOM 0 H GLY A 19 30.793 21.549 17.742 1.00 0.00 H new ATOM 0 HA2 GLY A 19 33.543 20.793 17.136 1.00 0.00 H new ATOM 0 HA3 GLY A 19 32.485 20.135 18.367 1.00 0.00 H new ATOM 260 N LYS A 20 31.552 18.299 17.003 1.00 0.00 N ATOM 261 CA LYS A 20 31.340 17.073 16.296 1.00 0.00 C ATOM 262 C LYS A 20 30.662 16.136 17.235 1.00 0.00 C ATOM 263 O LYS A 20 31.263 15.457 18.067 1.00 0.00 O ATOM 264 CB LYS A 20 32.601 16.399 15.729 1.00 0.00 C ATOM 265 CG LYS A 20 32.307 15.163 14.876 1.00 0.00 C ATOM 266 CD LYS A 20 33.529 14.698 14.080 1.00 0.00 C ATOM 267 CE LYS A 20 33.318 13.418 13.268 1.00 0.00 C ATOM 268 NZ LYS A 20 33.124 12.266 14.178 1.00 0.00 N ATOM 0 H LYS A 20 31.199 18.300 17.960 1.00 0.00 H new ATOM 0 HA LYS A 20 30.744 17.318 15.417 1.00 0.00 H new ATOM 0 HB2 LYS A 20 33.150 17.123 15.127 1.00 0.00 H new ATOM 0 HB3 LYS A 20 33.252 16.113 16.555 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.967 14.353 15.521 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.492 15.386 14.188 1.00 0.00 H new ATOM 0 HD2 LYS A 20 33.828 15.497 13.401 1.00 0.00 H new ATOM 0 HD3 LYS A 20 34.357 14.540 14.771 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.450 13.529 12.618 1.00 0.00 H new ATOM 0 HE3 LYS A 20 34.178 13.241 12.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.100 11.386 13.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.909 12.225 14.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.226 12.376 14.691 1.00 0.00 H new ATOM 282 N CYS A 21 29.321 16.127 17.145 1.00 0.00 N ATOM 283 CA CYS A 21 28.380 15.269 17.796 1.00 0.00 C ATOM 284 C CYS A 21 28.874 13.891 18.077 1.00 0.00 C ATOM 285 O CYS A 21 29.095 13.067 17.191 1.00 0.00 O ATOM 286 CB CYS A 21 27.141 15.188 16.886 1.00 0.00 C ATOM 287 SG CYS A 21 25.838 13.988 17.285 1.00 0.00 S ATOM 0 H CYS A 21 28.844 16.801 16.546 1.00 0.00 H new ATOM 0 HA CYS A 21 28.169 15.699 18.775 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.683 16.177 16.864 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.488 14.974 15.875 1.00 0.00 H new ATOM 292 N VAL A 22 29.053 13.602 19.378 1.00 0.00 N ATOM 293 CA VAL A 22 29.706 12.412 19.828 1.00 0.00 C ATOM 294 C VAL A 22 28.868 11.183 19.747 1.00 0.00 C ATOM 295 O VAL A 22 29.337 10.072 19.988 1.00 0.00 O ATOM 296 CB VAL A 22 30.340 12.589 21.177 1.00 0.00 C ATOM 297 CG1 VAL A 22 29.424 12.212 22.354 1.00 0.00 C ATOM 298 CG2 VAL A 22 31.669 11.818 21.227 1.00 0.00 C ATOM 0 H VAL A 22 28.737 14.209 20.134 1.00 0.00 H new ATOM 0 HA VAL A 22 30.511 12.243 19.113 1.00 0.00 H new ATOM 0 HB VAL A 22 30.529 13.655 21.302 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.955 12.368 23.293 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.531 12.837 22.335 1.00 0.00 H new ATOM 0 HG13 VAL A 22 29.136 11.164 22.270 1.00 0.00 H new ATOM 0 HG21 VAL A 22 32.128 11.948 22.207 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.482 10.759 21.051 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.341 12.200 20.458 1.00 0.00 H new ATOM 308 N ASN A 23 27.591 11.403 19.388 1.00 0.00 N ATOM 309 CA ASN A 23 26.431 10.566 19.339 1.00 0.00 C ATOM 310 C ASN A 23 25.401 11.228 20.189 1.00 0.00 C ATOM 311 O ASN A 23 24.206 11.199 19.900 1.00 0.00 O ATOM 312 CB ASN A 23 26.668 9.103 19.750 1.00 0.00 C ATOM 313 CG ASN A 23 25.441 8.214 19.603 1.00 0.00 C ATOM 314 OD1 ASN A 23 24.600 8.169 20.500 1.00 0.00 O ATOM 315 ND2 ASN A 23 25.336 7.481 18.463 1.00 0.00 N ATOM 0 H ASN A 23 27.336 12.340 19.077 1.00 0.00 H new ATOM 0 HA ASN A 23 26.106 10.474 18.303 1.00 0.00 H new ATOM 0 HB2 ASN A 23 27.476 8.692 19.145 1.00 0.00 H new ATOM 0 HB3 ASN A 23 27.001 9.077 20.787 1.00 0.00 H new ATOM 0 HD21 ASN A 23 24.536 6.863 18.326 1.00 0.00 H new ATOM 0 HD22 ASN A 23 26.057 7.549 17.745 1.00 0.00 H new ATOM 322 N GLY A 24 25.853 11.888 21.271 1.00 0.00 N ATOM 323 CA GLY A 24 25.002 12.391 22.304 1.00 0.00 C ATOM 324 C GLY A 24 25.157 13.855 22.532 1.00 0.00 C ATOM 325 O GLY A 24 24.239 14.555 22.960 1.00 0.00 O ATOM 0 H GLY A 24 26.842 12.077 21.432 1.00 0.00 H new ATOM 0 HA2 GLY A 24 23.964 12.178 22.047 1.00 0.00 H new ATOM 0 HA3 GLY A 24 25.216 11.861 23.232 1.00 0.00 H new ATOM 329 N ALA A 25 26.352 14.393 22.240 1.00 0.00 N ATOM 330 CA ALA A 25 26.700 15.748 22.536 1.00 0.00 C ATOM 331 C ALA A 25 27.931 16.114 21.780 1.00 0.00 C ATOM 332 O ALA A 25 28.807 15.310 21.466 1.00 0.00 O ATOM 333 CB ALA A 25 26.889 16.034 24.036 1.00 0.00 C ATOM 0 H ALA A 25 27.100 13.871 21.784 1.00 0.00 H new ATOM 0 HA ALA A 25 25.857 16.365 22.225 1.00 0.00 H new ATOM 0 HB1 ALA A 25 27.151 17.083 24.176 1.00 0.00 H new ATOM 0 HB2 ALA A 25 25.962 15.818 24.567 1.00 0.00 H new ATOM 0 HB3 ALA A 25 27.688 15.405 24.429 1.00 0.00 H new ATOM 339 N CYS A 26 27.945 17.382 21.335 1.00 0.00 N ATOM 340 CA CYS A 26 28.947 17.930 20.474 1.00 0.00 C ATOM 341 C CYS A 26 30.341 18.003 20.993 1.00 0.00 C ATOM 342 O CYS A 26 30.689 18.771 21.890 1.00 0.00 O ATOM 343 CB CYS A 26 28.488 19.339 20.066 1.00 0.00 C ATOM 344 SG CYS A 26 29.201 19.806 18.462 1.00 0.00 S ATOM 0 H CYS A 26 27.224 18.058 21.587 1.00 0.00 H new ATOM 0 HA CYS A 26 29.023 17.226 19.646 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.400 19.370 20.009 1.00 0.00 H new ATOM 0 HB3 CYS A 26 28.788 20.059 20.827 1.00 0.00 H new ATOM 349 N ASP A 27 31.192 17.192 20.340 1.00 0.00 N ATOM 350 CA ASP A 27 32.551 16.912 20.689 1.00 0.00 C ATOM 351 C ASP A 27 33.507 17.846 20.027 1.00 0.00 C ATOM 352 O ASP A 27 34.148 17.601 19.006 1.00 0.00 O ATOM 353 CB ASP A 27 32.967 15.438 20.556 1.00 0.00 C ATOM 354 CG ASP A 27 34.066 15.119 21.560 1.00 0.00 C ATOM 355 OD1 ASP A 27 33.836 15.332 22.780 1.00 0.00 O ATOM 356 OD2 ASP A 27 35.171 14.684 21.140 1.00 0.00 O ATOM 0 H ASP A 27 30.905 16.692 19.499 1.00 0.00 H new ATOM 0 HA ASP A 27 32.604 17.102 21.761 1.00 0.00 H new ATOM 0 HB2 ASP A 27 32.107 14.791 20.727 1.00 0.00 H new ATOM 0 HB3 ASP A 27 33.318 15.240 19.543 1.00 0.00 H new ATOM 361 N CYS A 28 33.569 19.013 20.690 1.00 0.00 N ATOM 362 CA CYS A 28 34.579 20.023 20.599 1.00 0.00 C ATOM 363 C CYS A 28 35.841 19.575 21.252 1.00 0.00 C ATOM 364 O CYS A 28 36.950 19.887 20.821 1.00 0.00 O ATOM 365 CB CYS A 28 34.167 21.338 21.281 1.00 0.00 C ATOM 366 SG CYS A 28 32.642 22.011 20.559 1.00 0.00 S ATOM 0 H CYS A 28 32.840 19.274 21.354 1.00 0.00 H new ATOM 0 HA CYS A 28 34.722 20.194 19.532 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.021 21.166 22.347 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.971 22.068 21.183 1.00 0.00 H new ATOM 371 N SER A 29 35.630 18.863 22.374 1.00 0.00 N ATOM 372 CA SER A 29 36.517 18.450 23.416 1.00 0.00 C ATOM 373 C SER A 29 37.983 18.205 23.090 1.00 0.00 C ATOM 374 O SER A 29 38.848 18.898 23.691 1.00 0.00 O ATOM 375 CB SER A 29 35.978 17.207 24.144 1.00 0.00 C ATOM 376 OG SER A 29 36.483 17.133 25.470 1.00 0.00 O ATOM 377 OXT SER A 29 38.303 17.299 22.276 1.00 0.00 O ATOM 0 H SER A 29 34.687 18.529 22.574 1.00 0.00 H new ATOM 0 HA SER A 29 36.527 19.347 24.035 1.00 0.00 H new ATOM 0 HB2 SER A 29 34.889 17.239 24.167 1.00 0.00 H new ATOM 0 HB3 SER A 29 36.259 16.309 23.594 1.00 0.00 H new ATOM 0 HG SER A 29 36.125 16.335 25.913 1.00 0.00 H new