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 -50:sc= 0.0539 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -161:sc= 0.22 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.0263 X(o=-0.026,f=-0.33) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N CYS A 4 22.150 23.651 22.158 1.00 0.00 N ATOM 62 CA CYS A 4 22.645 22.722 21.191 1.00 0.00 C ATOM 63 C CYS A 4 23.565 23.267 20.155 1.00 0.00 C ATOM 64 O CYS A 4 23.670 24.459 19.871 1.00 0.00 O ATOM 65 CB CYS A 4 21.563 21.804 20.599 1.00 0.00 C ATOM 66 SG CYS A 4 20.523 22.465 19.265 1.00 0.00 S ATOM 0 HA CYS A 4 23.295 22.092 21.799 1.00 0.00 H new ATOM 0 HB2 CYS A 4 22.055 20.906 20.226 1.00 0.00 H new ATOM 0 HB3 CYS A 4 20.907 21.494 21.412 1.00 0.00 H new ATOM 71 N GLY A 5 24.346 22.344 19.564 1.00 0.00 N ATOM 72 CA GLY A 5 25.212 22.622 18.460 1.00 0.00 C ATOM 73 C GLY A 5 26.567 23.075 18.882 1.00 0.00 C ATOM 74 O GLY A 5 27.444 23.246 18.036 1.00 0.00 O ATOM 0 H GLY A 5 24.375 21.370 19.866 1.00 0.00 H new ATOM 0 HA2 GLY A 5 25.309 21.726 17.847 1.00 0.00 H new ATOM 0 HA3 GLY A 5 24.757 23.389 17.833 1.00 0.00 H new ATOM 78 N LEU A 6 26.775 23.270 20.196 1.00 0.00 N ATOM 79 CA LEU A 6 27.894 23.988 20.724 1.00 0.00 C ATOM 80 C LEU A 6 28.968 23.030 21.112 1.00 0.00 C ATOM 81 O LEU A 6 29.565 22.346 20.284 1.00 0.00 O ATOM 82 CB LEU A 6 27.480 24.826 21.944 1.00 0.00 C ATOM 83 CG LEU A 6 26.463 25.936 21.632 1.00 0.00 C ATOM 84 CD1 LEU A 6 25.640 26.269 22.888 1.00 0.00 C ATOM 85 CD2 LEU A 6 27.170 27.198 21.109 1.00 0.00 C ATOM 0 H LEU A 6 26.144 22.917 20.915 1.00 0.00 H new ATOM 0 HA LEU A 6 28.267 24.663 19.953 1.00 0.00 H new ATOM 0 HB2 LEU A 6 27.057 24.163 22.699 1.00 0.00 H new ATOM 0 HB3 LEU A 6 28.371 25.278 22.380 1.00 0.00 H new ATOM 0 HG LEU A 6 25.791 25.575 20.853 1.00 0.00 H new ATOM 0 HD11 LEU A 6 24.923 27.056 22.655 1.00 0.00 H new ATOM 0 HD12 LEU A 6 25.106 25.379 23.220 1.00 0.00 H new ATOM 0 HD13 LEU A 6 26.307 26.608 23.681 1.00 0.00 H new ATOM 0 HD21 LEU A 6 26.429 27.968 20.896 1.00 0.00 H new ATOM 0 HD22 LEU A 6 27.867 27.564 21.863 1.00 0.00 H new ATOM 0 HD23 LEU A 6 27.716 26.957 20.197 1.00 0.00 H new ATOM 97 N CYS A 7 29.217 22.920 22.429 1.00 0.00 N ATOM 98 CA CYS A 7 30.216 22.036 22.945 1.00 0.00 C ATOM 99 C CYS A 7 29.723 21.278 24.129 1.00 0.00 C ATOM 100 O CYS A 7 29.185 21.841 25.082 1.00 0.00 O ATOM 101 CB CYS A 7 31.506 22.735 23.406 1.00 0.00 C ATOM 102 SG CYS A 7 32.459 23.460 22.040 1.00 0.00 S ATOM 0 H CYS A 7 28.720 23.450 23.144 1.00 0.00 H new ATOM 0 HA CYS A 7 30.436 21.386 22.098 1.00 0.00 H new ATOM 0 HB2 CYS A 7 31.251 23.520 24.118 1.00 0.00 H new ATOM 0 HB3 CYS A 7 32.132 22.016 23.935 1.00 0.00 H new ATOM 107 N ARG A 8 29.837 19.944 23.997 1.00 0.00 N ATOM 108 CA ARG A 8 29.287 18.880 24.778 1.00 0.00 C ATOM 109 C ARG A 8 27.871 19.148 25.155 1.00 0.00 C ATOM 110 O ARG A 8 27.370 18.805 26.224 1.00 0.00 O ATOM 111 CB ARG A 8 30.201 18.441 25.935 1.00 0.00 C ATOM 112 CG ARG A 8 30.035 16.967 26.306 1.00 0.00 C ATOM 113 CD ARG A 8 31.022 16.444 27.353 1.00 0.00 C ATOM 114 NE ARG A 8 30.941 17.312 28.561 1.00 0.00 N ATOM 115 CZ ARG A 8 29.812 17.431 29.319 1.00 0.00 C ATOM 116 NH1 ARG A 8 28.803 16.513 29.309 1.00 0.00 N ATOM 117 NH2 ARG A 8 29.645 18.503 30.147 1.00 0.00 N ATOM 0 H ARG A 8 30.395 19.565 23.232 1.00 0.00 H new ATOM 0 HA ARG A 8 29.248 17.995 24.142 1.00 0.00 H new ATOM 0 HB2 ARG A 8 31.239 18.625 25.659 1.00 0.00 H new ATOM 0 HB3 ARG A 8 29.990 19.056 26.810 1.00 0.00 H new ATOM 0 HG2 ARG A 8 29.021 16.814 26.677 1.00 0.00 H new ATOM 0 HG3 ARG A 8 30.137 16.367 25.402 1.00 0.00 H new ATOM 0 HD2 ARG A 8 30.786 15.412 27.613 1.00 0.00 H new ATOM 0 HD3 ARG A 8 32.036 16.448 26.952 1.00 0.00 H new ATOM 0 HE ARG A 8 31.768 17.842 28.835 1.00 0.00 H new ATOM 0 HH11 ARG A 8 28.871 15.687 28.714 1.00 0.00 H new ATOM 0 HH12 ARG A 8 27.981 16.652 29.896 1.00 0.00 H new ATOM 0 HH21 ARG A 8 30.366 19.222 30.202 1.00 0.00 H new ATOM 0 HH22 ARG A 8 28.799 18.585 30.710 1.00 0.00 H new ATOM 131 N TYR A 9 27.176 19.827 24.223 1.00 0.00 N ATOM 132 CA TYR A 9 25.938 20.454 24.564 1.00 0.00 C ATOM 133 C TYR A 9 24.817 19.527 24.240 1.00 0.00 C ATOM 134 O TYR A 9 24.174 18.947 25.114 1.00 0.00 O ATOM 135 CB TYR A 9 25.826 21.802 23.832 1.00 0.00 C ATOM 136 CG TYR A 9 25.259 22.833 24.746 1.00 0.00 C ATOM 137 CD1 TYR A 9 23.926 22.823 25.084 1.00 0.00 C ATOM 138 CD2 TYR A 9 26.092 23.772 25.307 1.00 0.00 C ATOM 139 CE1 TYR A 9 23.428 23.742 25.978 1.00 0.00 C ATOM 140 CE2 TYR A 9 25.598 24.708 26.184 1.00 0.00 C ATOM 141 CZ TYR A 9 24.264 24.692 26.516 1.00 0.00 C ATOM 142 OH TYR A 9 23.769 25.658 27.420 1.00 0.00 O ATOM 0 H TYR A 9 27.465 19.940 23.251 1.00 0.00 H new ATOM 0 HA TYR A 9 25.891 20.665 25.632 1.00 0.00 H new ATOM 0 HB2 TYR A 9 26.808 22.117 23.480 1.00 0.00 H new ATOM 0 HB3 TYR A 9 25.191 21.696 22.952 1.00 0.00 H new ATOM 0 HD1 TYR A 9 23.266 22.089 24.645 1.00 0.00 H new ATOM 0 HD2 TYR A 9 27.143 23.774 25.057 1.00 0.00 H new ATOM 0 HE1 TYR A 9 22.385 23.718 26.256 1.00 0.00 H new ATOM 0 HE2 TYR A 9 26.254 25.452 26.610 1.00 0.00 H new ATOM 0 HH TYR A 9 24.499 26.248 27.700 1.00 0.00 H new ATOM 152 N ARG A 10 24.622 19.347 22.920 1.00 0.00 N ATOM 153 CA ARG A 10 23.939 18.261 22.290 1.00 0.00 C ATOM 154 C ARG A 10 23.945 18.592 20.837 1.00 0.00 C ATOM 155 O ARG A 10 24.063 19.754 20.447 1.00 0.00 O ATOM 156 CB ARG A 10 22.612 17.697 22.825 1.00 0.00 C ATOM 157 CG ARG A 10 21.397 18.627 22.853 1.00 0.00 C ATOM 158 CD ARG A 10 20.376 18.421 21.733 1.00 0.00 C ATOM 159 NE ARG A 10 19.837 17.036 21.839 1.00 0.00 N ATOM 160 CZ ARG A 10 18.854 16.560 21.022 1.00 0.00 C ATOM 161 NH1 ARG A 10 18.135 17.376 20.198 1.00 0.00 N ATOM 162 NH2 ARG A 10 18.558 15.227 21.050 1.00 0.00 N ATOM 0 H ARG A 10 24.973 20.020 22.239 1.00 0.00 H new ATOM 0 HA ARG A 10 24.495 17.364 22.562 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.352 16.826 22.223 1.00 0.00 H new ATOM 0 HB3 ARG A 10 22.785 17.342 23.841 1.00 0.00 H new ATOM 0 HG2 ARG A 10 20.889 18.502 23.809 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.751 19.657 22.812 1.00 0.00 H new ATOM 0 HD2 ARG A 10 19.569 19.150 21.816 1.00 0.00 H new ATOM 0 HD3 ARG A 10 20.844 18.573 20.760 1.00 0.00 H new ATOM 0 HE ARG A 10 20.220 16.417 22.554 1.00 0.00 H new ATOM 0 HH11 ARG A 10 18.326 18.378 20.179 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.407 16.984 19.601 1.00 0.00 H new ATOM 0 HH21 ARG A 10 19.069 14.604 21.675 1.00 0.00 H new ATOM 0 HH22 ARG A 10 17.826 14.854 20.446 1.00 0.00 H new ATOM 176 N CYS A 11 23.918 17.567 19.966 1.00 0.00 N ATOM 177 CA CYS A 11 23.794 17.699 18.548 1.00 0.00 C ATOM 178 C CYS A 11 22.394 18.042 18.170 1.00 0.00 C ATOM 179 O CYS A 11 21.467 17.338 18.569 1.00 0.00 O ATOM 180 CB CYS A 11 24.214 16.383 17.870 1.00 0.00 C ATOM 181 SG CYS A 11 25.679 15.739 18.728 1.00 0.00 S ATOM 0 H CYS A 11 23.986 16.595 20.268 1.00 0.00 H new ATOM 0 HA CYS A 11 24.446 18.506 18.213 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.401 15.658 17.912 1.00 0.00 H new ATOM 0 HB3 CYS A 11 24.436 16.553 16.816 1.00 0.00 H new ATOM 186 N CYS A 12 22.160 19.119 17.400 1.00 0.00 N ATOM 187 CA CYS A 12 20.831 19.580 17.147 1.00 0.00 C ATOM 188 C CYS A 12 20.038 18.662 16.281 1.00 0.00 C ATOM 189 O CYS A 12 19.112 18.006 16.756 1.00 0.00 O ATOM 190 CB CYS A 12 20.782 21.005 16.571 1.00 0.00 C ATOM 191 SG CYS A 12 21.621 22.269 17.570 1.00 0.00 S ATOM 0 H CYS A 12 22.892 19.671 16.952 1.00 0.00 H new ATOM 0 HA CYS A 12 20.367 19.595 18.133 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.229 20.994 15.577 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.738 21.295 16.448 1.00 0.00 H new ATOM 196 N SER A 13 20.367 18.542 14.983 1.00 0.00 N ATOM 197 CA SER A 13 19.742 17.636 14.069 1.00 0.00 C ATOM 198 C SER A 13 20.705 16.575 13.656 1.00 0.00 C ATOM 199 O SER A 13 20.590 15.964 12.595 1.00 0.00 O ATOM 200 CB SER A 13 19.231 18.385 12.828 1.00 0.00 C ATOM 201 OG SER A 13 18.234 17.658 12.123 1.00 0.00 O ATOM 0 H SER A 13 21.102 19.102 14.550 1.00 0.00 H new ATOM 0 HA SER A 13 18.893 17.173 14.573 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.825 19.350 13.132 1.00 0.00 H new ATOM 0 HB3 SER A 13 20.068 18.588 12.160 1.00 0.00 H new ATOM 0 HG SER A 13 18.548 16.744 11.962 1.00 0.00 H new ATOM 207 N GLY A 14 21.726 16.317 14.492 1.00 0.00 N ATOM 208 CA GLY A 14 22.796 15.416 14.193 1.00 0.00 C ATOM 209 C GLY A 14 23.861 16.114 13.420 1.00 0.00 C ATOM 210 O GLY A 14 24.319 15.662 12.373 1.00 0.00 O ATOM 0 H GLY A 14 21.810 16.752 15.411 1.00 0.00 H new ATOM 0 HA2 GLY A 14 23.212 15.015 15.118 1.00 0.00 H new ATOM 0 HA3 GLY A 14 22.418 14.569 13.620 1.00 0.00 H new ATOM 214 N GLY A 15 24.281 17.298 13.903 1.00 0.00 N ATOM 215 CA GLY A 15 25.078 18.183 13.112 1.00 0.00 C ATOM 216 C GLY A 15 25.396 19.397 13.914 1.00 0.00 C ATOM 217 O GLY A 15 24.688 20.402 13.927 1.00 0.00 O ATOM 0 H GLY A 15 24.069 17.641 14.840 1.00 0.00 H new ATOM 0 HA2 GLY A 15 25.997 17.686 12.801 1.00 0.00 H new ATOM 0 HA3 GLY A 15 24.543 18.461 12.204 1.00 0.00 H new ATOM 221 N CYS A 16 26.508 19.323 14.669 1.00 0.00 N ATOM 222 CA CYS A 16 26.995 20.422 15.443 1.00 0.00 C ATOM 223 C CYS A 16 27.561 21.524 14.616 1.00 0.00 C ATOM 224 O CYS A 16 28.028 21.326 13.495 1.00 0.00 O ATOM 225 CB CYS A 16 28.078 19.933 16.421 1.00 0.00 C ATOM 226 SG CYS A 16 27.389 18.686 17.547 1.00 0.00 S ATOM 0 H CYS A 16 27.080 18.482 14.743 1.00 0.00 H new ATOM 0 HA CYS A 16 26.134 20.824 15.977 1.00 0.00 H new ATOM 0 HB2 CYS A 16 28.915 19.510 15.866 1.00 0.00 H new ATOM 0 HB3 CYS A 16 28.468 20.775 16.993 1.00 0.00 H new ATOM 231 N SER A 17 27.535 22.750 15.167 1.00 0.00 N ATOM 232 CA SER A 17 27.974 23.943 14.514 1.00 0.00 C ATOM 233 C SER A 17 29.414 24.160 14.833 1.00 0.00 C ATOM 234 O SER A 17 30.217 24.608 14.016 1.00 0.00 O ATOM 235 CB SER A 17 27.173 25.140 15.056 1.00 0.00 C ATOM 236 OG SER A 17 27.202 26.241 14.160 1.00 0.00 O ATOM 0 H SER A 17 27.191 22.917 16.113 1.00 0.00 H new ATOM 0 HA SER A 17 27.829 23.850 13.438 1.00 0.00 H new ATOM 0 HB2 SER A 17 26.140 24.838 15.228 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.581 25.444 16.020 1.00 0.00 H new ATOM 0 HG SER A 17 26.682 26.982 14.535 1.00 0.00 H new ATOM 242 N SER A 18 29.784 23.816 16.079 1.00 0.00 N ATOM 243 CA SER A 18 31.110 23.986 16.586 1.00 0.00 C ATOM 244 C SER A 18 32.008 22.907 16.085 1.00 0.00 C ATOM 245 O SER A 18 33.063 23.165 15.506 1.00 0.00 O ATOM 246 CB SER A 18 31.101 24.001 18.124 1.00 0.00 C ATOM 247 OG SER A 18 32.284 24.556 18.681 1.00 0.00 O ATOM 0 H SER A 18 29.140 23.406 16.756 1.00 0.00 H new ATOM 0 HA SER A 18 31.490 24.944 16.231 1.00 0.00 H new ATOM 0 HB2 SER A 18 30.240 24.572 18.471 1.00 0.00 H new ATOM 0 HB3 SER A 18 30.977 22.982 18.491 1.00 0.00 H new ATOM 0 HG SER A 18 32.368 24.275 19.616 1.00 0.00 H new ATOM 253 N GLY A 19 31.587 21.641 16.250 1.00 0.00 N ATOM 254 CA GLY A 19 32.316 20.528 15.723 1.00 0.00 C ATOM 255 C GLY A 19 31.479 19.335 15.416 1.00 0.00 C ATOM 256 O GLY A 19 30.945 19.228 14.312 1.00 0.00 O ATOM 0 H GLY A 19 30.736 21.386 16.752 1.00 0.00 H new ATOM 0 HA2 GLY A 19 32.827 20.842 14.813 1.00 0.00 H new ATOM 0 HA3 GLY A 19 33.086 20.242 16.439 1.00 0.00 H new ATOM 260 N LYS A 20 31.385 18.349 16.325 1.00 0.00 N ATOM 261 CA LYS A 20 31.434 17.003 15.843 1.00 0.00 C ATOM 262 C LYS A 20 30.938 16.052 16.878 1.00 0.00 C ATOM 263 O LYS A 20 31.663 15.426 17.649 1.00 0.00 O ATOM 264 CB LYS A 20 32.841 16.633 15.344 1.00 0.00 C ATOM 265 CG LYS A 20 33.965 16.959 16.331 1.00 0.00 C ATOM 266 CD LYS A 20 35.367 16.847 15.729 1.00 0.00 C ATOM 267 CE LYS A 20 36.436 17.260 16.742 1.00 0.00 C ATOM 268 NZ LYS A 20 37.775 17.236 16.112 1.00 0.00 N ATOM 0 H LYS A 20 31.281 18.467 17.333 1.00 0.00 H new ATOM 0 HA LYS A 20 30.768 16.927 14.983 1.00 0.00 H new ATOM 0 HB2 LYS A 20 32.866 15.566 15.122 1.00 0.00 H new ATOM 0 HB3 LYS A 20 33.032 17.158 14.408 1.00 0.00 H new ATOM 0 HG2 LYS A 20 33.822 17.971 16.709 1.00 0.00 H new ATOM 0 HG3 LYS A 20 33.892 16.286 17.186 1.00 0.00 H new ATOM 0 HD2 LYS A 20 35.546 15.822 15.404 1.00 0.00 H new ATOM 0 HD3 LYS A 20 35.437 17.479 14.843 1.00 0.00 H new ATOM 0 HE2 LYS A 20 36.222 18.260 17.120 1.00 0.00 H new ATOM 0 HE3 LYS A 20 36.417 16.585 17.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 38.492 17.518 16.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 37.982 16.275 15.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 37.793 17.898 15.310 1.00 0.00 H new ATOM 282 N CYS A 21 29.598 15.938 16.921 1.00 0.00 N ATOM 283 CA CYS A 21 28.778 15.062 17.699 1.00 0.00 C ATOM 284 C CYS A 21 29.389 13.790 18.175 1.00 0.00 C ATOM 285 O CYS A 21 29.756 12.923 17.383 1.00 0.00 O ATOM 286 CB CYS A 21 27.558 14.701 16.835 1.00 0.00 C ATOM 287 SG CYS A 21 26.159 14.016 17.768 1.00 0.00 S ATOM 0 H CYS A 21 29.021 16.539 16.333 1.00 0.00 H new ATOM 0 HA CYS A 21 28.557 15.615 18.612 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.225 15.594 16.306 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.864 13.978 16.079 1.00 0.00 H new ATOM 292 N VAL A 22 29.553 13.632 19.501 1.00 0.00 N ATOM 293 CA VAL A 22 30.274 12.535 20.070 1.00 0.00 C ATOM 294 C VAL A 22 29.574 11.238 19.856 1.00 0.00 C ATOM 295 O VAL A 22 30.018 10.404 19.068 1.00 0.00 O ATOM 296 CB VAL A 22 30.777 12.782 21.461 1.00 0.00 C ATOM 297 CG1 VAL A 22 29.782 12.635 22.626 1.00 0.00 C ATOM 298 CG2 VAL A 22 31.980 11.858 21.715 1.00 0.00 C ATOM 0 H VAL A 22 29.177 14.280 20.193 1.00 0.00 H new ATOM 0 HA VAL A 22 31.204 12.447 19.508 1.00 0.00 H new ATOM 0 HB VAL A 22 31.023 13.844 21.468 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.290 12.844 23.567 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.960 13.338 22.493 1.00 0.00 H new ATOM 0 HG13 VAL A 22 29.390 11.618 22.644 1.00 0.00 H new ATOM 0 HG21 VAL A 22 32.360 12.024 22.723 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.669 10.819 21.611 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.765 12.076 20.991 1.00 0.00 H new ATOM 308 N ASN A 23 28.409 11.054 20.503 1.00 0.00 N ATOM 309 CA ASN A 23 27.348 10.190 20.090 1.00 0.00 C ATOM 310 C ASN A 23 26.047 10.904 20.218 1.00 0.00 C ATOM 311 O ASN A 23 25.035 10.494 19.651 1.00 0.00 O ATOM 312 CB ASN A 23 27.327 8.897 20.923 1.00 0.00 C ATOM 313 CG ASN A 23 28.473 8.010 20.458 1.00 0.00 C ATOM 314 OD1 ASN A 23 28.564 7.678 19.277 1.00 0.00 O ATOM 315 ND2 ASN A 23 29.378 7.595 21.384 1.00 0.00 N ATOM 0 H ASN A 23 28.196 11.542 21.373 1.00 0.00 H new ATOM 0 HA ASN A 23 27.512 9.914 19.049 1.00 0.00 H new ATOM 0 HB2 ASN A 23 27.431 9.127 21.983 1.00 0.00 H new ATOM 0 HB3 ASN A 23 26.374 8.382 20.800 1.00 0.00 H new ATOM 0 HD21 ASN A 23 30.154 6.995 21.105 1.00 0.00 H new ATOM 0 HD22 ASN A 23 29.281 7.884 22.357 1.00 0.00 H new ATOM 322 N GLY A 24 26.012 12.032 20.949 1.00 0.00 N ATOM 323 CA GLY A 24 24.820 12.804 21.122 1.00 0.00 C ATOM 324 C GLY A 24 25.068 14.210 21.550 1.00 0.00 C ATOM 325 O GLY A 24 24.150 15.023 21.647 1.00 0.00 O ATOM 0 H GLY A 24 26.826 12.416 21.429 1.00 0.00 H new ATOM 0 HA2 GLY A 24 24.265 12.813 20.184 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.187 12.315 21.862 1.00 0.00 H new ATOM 329 N ALA A 25 26.339 14.588 21.778 1.00 0.00 N ATOM 330 CA ALA A 25 26.705 15.923 22.136 1.00 0.00 C ATOM 331 C ALA A 25 28.028 16.228 21.523 1.00 0.00 C ATOM 332 O ALA A 25 28.913 15.379 21.420 1.00 0.00 O ATOM 333 CB ALA A 25 26.746 16.124 23.661 1.00 0.00 C ATOM 0 H ALA A 25 27.132 13.949 21.712 1.00 0.00 H new ATOM 0 HA ALA A 25 25.948 16.610 21.758 1.00 0.00 H new ATOM 0 HB1 ALA A 25 27.029 17.153 23.885 1.00 0.00 H new ATOM 0 HB2 ALA A 25 25.762 15.918 24.082 1.00 0.00 H new ATOM 0 HB3 ALA A 25 27.477 15.444 24.098 1.00 0.00 H new ATOM 339 N CYS A 26 28.171 17.461 21.007 1.00 0.00 N ATOM 340 CA CYS A 26 29.279 17.926 20.232 1.00 0.00 C ATOM 341 C CYS A 26 30.633 17.796 20.839 1.00 0.00 C ATOM 342 O CYS A 26 30.934 18.415 21.859 1.00 0.00 O ATOM 343 CB CYS A 26 29.003 19.410 19.928 1.00 0.00 C ATOM 344 SG CYS A 26 27.319 19.689 19.309 1.00 0.00 S ATOM 0 H CYS A 26 27.463 18.183 21.141 1.00 0.00 H new ATOM 0 HA CYS A 26 29.332 17.282 19.354 1.00 0.00 H new ATOM 0 HB2 CYS A 26 29.156 19.998 20.833 1.00 0.00 H new ATOM 0 HB3 CYS A 26 29.722 19.767 19.190 1.00 0.00 H new ATOM 349 N ASP A 27 31.501 16.992 20.200 1.00 0.00 N ATOM 350 CA ASP A 27 32.801 16.631 20.674 1.00 0.00 C ATOM 351 C ASP A 27 33.821 17.680 20.397 1.00 0.00 C ATOM 352 O ASP A 27 34.644 17.631 19.485 1.00 0.00 O ATOM 353 CB ASP A 27 33.295 15.271 20.149 1.00 0.00 C ATOM 354 CG ASP A 27 34.390 14.693 21.034 1.00 0.00 C ATOM 355 OD1 ASP A 27 34.092 14.412 22.226 1.00 0.00 O ATOM 356 OD2 ASP A 27 35.535 14.502 20.541 1.00 0.00 O ATOM 0 H ASP A 27 31.282 16.569 19.298 1.00 0.00 H new ATOM 0 HA ASP A 27 32.679 16.539 21.753 1.00 0.00 H new ATOM 0 HB2 ASP A 27 32.459 14.573 20.101 1.00 0.00 H new ATOM 0 HB3 ASP A 27 33.671 15.388 19.133 1.00 0.00 H new ATOM 361 N CYS A 28 33.778 18.707 21.264 1.00 0.00 N ATOM 362 CA CYS A 28 34.761 19.743 21.335 1.00 0.00 C ATOM 363 C CYS A 28 35.970 19.308 22.090 1.00 0.00 C ATOM 364 O CYS A 28 37.032 19.917 21.970 1.00 0.00 O ATOM 365 CB CYS A 28 34.248 21.059 21.944 1.00 0.00 C ATOM 366 SG CYS A 28 32.903 21.794 20.969 1.00 0.00 S ATOM 0 H CYS A 28 33.026 18.820 21.944 1.00 0.00 H new ATOM 0 HA CYS A 28 35.017 19.939 20.294 1.00 0.00 H new ATOM 0 HB2 CYS A 28 33.898 20.874 22.960 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.072 21.769 22.015 1.00 0.00 H new ATOM 371 N SER A 29 35.810 18.235 22.886 1.00 0.00 N ATOM 372 CA SER A 29 36.766 17.538 23.688 1.00 0.00 C ATOM 373 C SER A 29 38.232 17.665 23.304 1.00 0.00 C ATOM 374 O SER A 29 38.642 17.133 22.237 1.00 0.00 O ATOM 375 CB SER A 29 36.424 16.040 23.750 1.00 0.00 C ATOM 376 OG SER A 29 37.051 15.399 24.850 1.00 0.00 O ATOM 377 OXT SER A 29 39.014 18.259 24.094 1.00 0.00 O ATOM 0 H SER A 29 34.889 17.805 22.975 1.00 0.00 H new ATOM 0 HA SER A 29 36.675 18.040 24.651 1.00 0.00 H new ATOM 0 HB2 SER A 29 35.344 15.917 23.826 1.00 0.00 H new ATOM 0 HB3 SER A 29 36.735 15.558 22.823 1.00 0.00 H new ATOM 0 HG SER A 29 36.809 14.449 24.857 1.00 0.00 H new