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 180:sc= 0 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+ -177:sc= 0 (180deg=-0.0265) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N CYS A 4 21.873 23.267 21.999 1.00 0.00 N ATOM 62 CA CYS A 4 22.575 22.314 21.196 1.00 0.00 C ATOM 63 C CYS A 4 23.531 22.763 20.144 1.00 0.00 C ATOM 64 O CYS A 4 23.634 23.912 19.718 1.00 0.00 O ATOM 65 CB CYS A 4 21.619 21.260 20.615 1.00 0.00 C ATOM 66 SG CYS A 4 20.420 21.898 19.410 1.00 0.00 S ATOM 0 HA CYS A 4 23.253 21.909 21.947 1.00 0.00 H new ATOM 0 HB2 CYS A 4 22.210 20.478 20.139 1.00 0.00 H new ATOM 0 HB3 CYS A 4 21.074 20.793 21.435 1.00 0.00 H new ATOM 71 N GLY A 5 24.329 21.789 19.670 1.00 0.00 N ATOM 72 CA GLY A 5 25.199 21.945 18.546 1.00 0.00 C ATOM 73 C GLY A 5 26.497 22.585 18.904 1.00 0.00 C ATOM 74 O GLY A 5 27.341 22.808 18.037 1.00 0.00 O ATOM 0 H GLY A 5 24.370 20.858 20.085 1.00 0.00 H new ATOM 0 HA2 GLY A 5 25.391 20.968 18.103 1.00 0.00 H new ATOM 0 HA3 GLY A 5 24.700 22.547 17.787 1.00 0.00 H new ATOM 78 N LEU A 6 26.686 22.909 20.195 1.00 0.00 N ATOM 79 CA LEU A 6 27.750 23.760 20.629 1.00 0.00 C ATOM 80 C LEU A 6 28.880 22.894 21.067 1.00 0.00 C ATOM 81 O LEU A 6 29.572 22.273 20.260 1.00 0.00 O ATOM 82 CB LEU A 6 27.297 24.706 21.754 1.00 0.00 C ATOM 83 CG LEU A 6 26.165 25.659 21.332 1.00 0.00 C ATOM 84 CD1 LEU A 6 25.495 26.273 22.573 1.00 0.00 C ATOM 85 CD2 LEU A 6 26.625 26.762 20.364 1.00 0.00 C ATOM 0 H LEU A 6 26.089 22.574 20.951 1.00 0.00 H new ATOM 0 HA LEU A 6 28.069 24.400 19.806 1.00 0.00 H new ATOM 0 HB2 LEU A 6 26.964 24.113 22.606 1.00 0.00 H new ATOM 0 HB3 LEU A 6 28.151 25.294 22.090 1.00 0.00 H new ATOM 0 HG LEU A 6 25.439 25.057 20.785 1.00 0.00 H new ATOM 0 HD11 LEU A 6 24.696 26.945 22.260 1.00 0.00 H new ATOM 0 HD12 LEU A 6 25.079 25.478 23.192 1.00 0.00 H new ATOM 0 HD13 LEU A 6 26.235 26.831 23.147 1.00 0.00 H new ATOM 0 HD21 LEU A 6 25.778 27.398 20.108 1.00 0.00 H new ATOM 0 HD22 LEU A 6 27.399 27.364 20.840 1.00 0.00 H new ATOM 0 HD23 LEU A 6 27.025 26.307 19.458 1.00 0.00 H new ATOM 97 N CYS A 7 29.065 22.789 22.395 1.00 0.00 N ATOM 98 CA CYS A 7 30.043 21.907 22.950 1.00 0.00 C ATOM 99 C CYS A 7 29.558 21.265 24.203 1.00 0.00 C ATOM 100 O CYS A 7 29.000 21.905 25.093 1.00 0.00 O ATOM 101 CB CYS A 7 31.383 22.591 23.269 1.00 0.00 C ATOM 102 SG CYS A 7 32.292 23.062 21.767 1.00 0.00 S ATOM 0 H CYS A 7 28.534 23.318 23.087 1.00 0.00 H new ATOM 0 HA CYS A 7 30.207 21.163 22.171 1.00 0.00 H new ATOM 0 HB2 CYS A 7 31.200 23.479 23.874 1.00 0.00 H new ATOM 0 HB3 CYS A 7 31.998 21.919 23.867 1.00 0.00 H new ATOM 107 N ARG A 8 29.681 19.925 24.218 1.00 0.00 N ATOM 108 CA ARG A 8 29.222 19.018 25.224 1.00 0.00 C ATOM 109 C ARG A 8 27.746 19.084 25.418 1.00 0.00 C ATOM 110 O ARG A 8 27.182 18.607 26.401 1.00 0.00 O ATOM 111 CB ARG A 8 29.998 19.204 26.540 1.00 0.00 C ATOM 112 CG ARG A 8 30.171 17.912 27.341 1.00 0.00 C ATOM 113 CD ARG A 8 31.158 18.075 28.498 1.00 0.00 C ATOM 114 NE ARG A 8 31.479 16.716 29.021 1.00 0.00 N ATOM 115 CZ ARG A 8 32.298 15.827 28.387 1.00 0.00 C ATOM 116 NH1 ARG A 8 33.126 16.190 27.365 1.00 0.00 N ATOM 117 NH2 ARG A 8 32.379 14.533 28.815 1.00 0.00 N ATOM 0 H ARG A 8 30.145 19.434 23.454 1.00 0.00 H new ATOM 0 HA ARG A 8 29.431 18.009 24.868 1.00 0.00 H new ATOM 0 HB2 ARG A 8 30.982 19.616 26.316 1.00 0.00 H new ATOM 0 HB3 ARG A 8 29.478 19.937 27.157 1.00 0.00 H new ATOM 0 HG2 ARG A 8 29.204 17.598 27.733 1.00 0.00 H new ATOM 0 HG3 ARG A 8 30.519 17.120 26.678 1.00 0.00 H new ATOM 0 HD2 ARG A 8 32.064 18.577 28.159 1.00 0.00 H new ATOM 0 HD3 ARG A 8 30.726 18.694 29.284 1.00 0.00 H new ATOM 0 HE ARG A 8 31.061 16.433 29.907 1.00 0.00 H new ATOM 0 HH11 ARG A 8 33.149 17.159 27.047 1.00 0.00 H new ATOM 0 HH12 ARG A 8 33.722 15.492 26.919 1.00 0.00 H new ATOM 0 HH21 ARG A 8 31.825 14.224 29.614 1.00 0.00 H new ATOM 0 HH22 ARG A 8 32.993 13.875 28.336 1.00 0.00 H new ATOM 131 N TYR A 9 27.055 19.725 24.459 1.00 0.00 N ATOM 132 CA TYR A 9 25.808 20.349 24.771 1.00 0.00 C ATOM 133 C TYR A 9 24.712 19.386 24.464 1.00 0.00 C ATOM 134 O TYR A 9 23.965 18.893 25.308 1.00 0.00 O ATOM 135 CB TYR A 9 25.670 21.652 23.965 1.00 0.00 C ATOM 136 CG TYR A 9 24.865 22.672 24.694 1.00 0.00 C ATOM 137 CD1 TYR A 9 23.515 22.509 24.893 1.00 0.00 C ATOM 138 CD2 TYR A 9 25.472 23.822 25.140 1.00 0.00 C ATOM 139 CE1 TYR A 9 22.777 23.492 25.510 1.00 0.00 C ATOM 140 CE2 TYR A 9 24.739 24.821 25.736 1.00 0.00 C ATOM 141 CZ TYR A 9 23.387 24.651 25.923 1.00 0.00 C ATOM 142 OH TYR A 9 22.609 25.673 26.508 1.00 0.00 O ATOM 0 H TYR A 9 27.352 19.811 23.487 1.00 0.00 H new ATOM 0 HA TYR A 9 25.755 20.612 25.828 1.00 0.00 H new ATOM 0 HB2 TYR A 9 26.660 22.055 23.753 1.00 0.00 H new ATOM 0 HB3 TYR A 9 25.201 21.437 23.005 1.00 0.00 H new ATOM 0 HD1 TYR A 9 23.030 21.602 24.562 1.00 0.00 H new ATOM 0 HD2 TYR A 9 26.539 23.942 25.021 1.00 0.00 H new ATOM 0 HE1 TYR A 9 21.718 23.352 25.670 1.00 0.00 H new ATOM 0 HE2 TYR A 9 25.222 25.733 26.055 1.00 0.00 H new ATOM 0 HH TYR A 9 23.187 26.427 26.748 1.00 0.00 H new ATOM 152 N ARG A 10 24.657 19.080 23.156 1.00 0.00 N ATOM 153 CA ARG A 10 24.150 17.884 22.559 1.00 0.00 C ATOM 154 C ARG A 10 24.378 18.208 21.122 1.00 0.00 C ATOM 155 O ARG A 10 24.762 19.328 20.791 1.00 0.00 O ATOM 156 CB ARG A 10 22.750 17.356 22.913 1.00 0.00 C ATOM 157 CG ARG A 10 21.604 18.358 22.770 1.00 0.00 C ATOM 158 CD ARG A 10 20.395 17.993 23.632 1.00 0.00 C ATOM 159 NE ARG A 10 20.830 18.129 25.050 1.00 0.00 N ATOM 160 CZ ARG A 10 20.019 17.826 26.105 1.00 0.00 C ATOM 161 NH1 ARG A 10 18.692 17.542 25.957 1.00 0.00 N ATOM 162 NH2 ARG A 10 20.540 17.803 27.368 1.00 0.00 N ATOM 0 H ARG A 10 25.000 19.733 22.452 1.00 0.00 H new ATOM 0 HA ARG A 10 24.651 17.000 22.953 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.536 16.495 22.279 1.00 0.00 H new ATOM 0 HB3 ARG A 10 22.767 16.997 23.942 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.957 19.351 23.048 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.299 18.409 21.725 1.00 0.00 H new ATOM 0 HD2 ARG A 10 19.554 18.653 23.419 1.00 0.00 H new ATOM 0 HD3 ARG A 10 20.063 16.976 23.424 1.00 0.00 H new ATOM 0 HE ARG A 10 21.775 18.463 25.241 1.00 0.00 H new ATOM 0 HH11 ARG A 10 18.269 17.551 25.029 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.124 17.321 26.775 1.00 0.00 H new ATOM 0 HH21 ARG A 10 21.527 18.011 27.516 1.00 0.00 H new ATOM 0 HH22 ARG A 10 19.941 17.578 28.163 1.00 0.00 H new ATOM 176 N CYS A 11 24.215 17.248 20.193 1.00 0.00 N ATOM 177 CA CYS A 11 24.056 17.505 18.796 1.00 0.00 C ATOM 178 C CYS A 11 22.690 18.054 18.563 1.00 0.00 C ATOM 179 O CYS A 11 21.762 17.680 19.279 1.00 0.00 O ATOM 180 CB CYS A 11 24.230 16.209 17.988 1.00 0.00 C ATOM 181 SG CYS A 11 25.479 15.142 18.764 1.00 0.00 S ATOM 0 H CYS A 11 24.193 16.255 20.425 1.00 0.00 H new ATOM 0 HA CYS A 11 24.812 18.220 18.473 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.279 15.681 17.927 1.00 0.00 H new ATOM 0 HB3 CYS A 11 24.529 16.447 16.967 1.00 0.00 H new ATOM 186 N CYS A 12 22.459 18.959 17.596 1.00 0.00 N ATOM 187 CA CYS A 12 21.104 19.349 17.354 1.00 0.00 C ATOM 188 C CYS A 12 20.342 18.321 16.591 1.00 0.00 C ATOM 189 O CYS A 12 19.469 17.649 17.137 1.00 0.00 O ATOM 190 CB CYS A 12 20.931 20.708 16.653 1.00 0.00 C ATOM 191 SG CYS A 12 21.454 22.113 17.678 1.00 0.00 S ATOM 0 H CYS A 12 23.167 19.401 17.009 1.00 0.00 H new ATOM 0 HA CYS A 12 20.697 19.449 18.360 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.506 20.708 15.727 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.884 20.837 16.378 1.00 0.00 H new ATOM 196 N SER A 13 20.647 18.165 15.290 1.00 0.00 N ATOM 197 CA SER A 13 20.038 17.194 14.436 1.00 0.00 C ATOM 198 C SER A 13 21.005 16.102 14.126 1.00 0.00 C ATOM 199 O SER A 13 20.638 15.013 13.689 1.00 0.00 O ATOM 200 CB SER A 13 19.563 17.857 13.133 1.00 0.00 C ATOM 201 OG SER A 13 18.688 17.027 12.385 1.00 0.00 O ATOM 0 H SER A 13 21.345 18.738 14.815 1.00 0.00 H new ATOM 0 HA SER A 13 19.177 16.768 14.951 1.00 0.00 H new ATOM 0 HB2 SER A 13 19.056 18.793 13.370 1.00 0.00 H new ATOM 0 HB3 SER A 13 20.429 18.110 12.522 1.00 0.00 H new ATOM 0 HG SER A 13 18.413 17.493 11.568 1.00 0.00 H new ATOM 207 N GLY A 14 22.305 16.355 14.364 1.00 0.00 N ATOM 208 CA GLY A 14 23.386 15.509 13.963 1.00 0.00 C ATOM 209 C GLY A 14 24.271 16.230 13.006 1.00 0.00 C ATOM 210 O GLY A 14 24.487 15.789 11.880 1.00 0.00 O ATOM 0 H GLY A 14 22.617 17.190 14.860 1.00 0.00 H new ATOM 0 HA2 GLY A 14 23.959 15.198 14.837 1.00 0.00 H new ATOM 0 HA3 GLY A 14 22.996 14.603 13.499 1.00 0.00 H new ATOM 214 N GLY A 15 24.801 17.393 13.426 1.00 0.00 N ATOM 215 CA GLY A 15 25.604 18.236 12.596 1.00 0.00 C ATOM 216 C GLY A 15 25.857 19.519 13.313 1.00 0.00 C ATOM 217 O GLY A 15 25.119 20.493 13.176 1.00 0.00 O ATOM 0 H GLY A 15 24.667 17.757 14.369 1.00 0.00 H new ATOM 0 HA2 GLY A 15 26.547 17.744 12.359 1.00 0.00 H new ATOM 0 HA3 GLY A 15 25.098 18.426 11.650 1.00 0.00 H new ATOM 221 N CYS A 16 26.898 19.546 14.163 1.00 0.00 N ATOM 222 CA CYS A 16 27.207 20.634 15.039 1.00 0.00 C ATOM 223 C CYS A 16 27.509 21.945 14.398 1.00 0.00 C ATOM 224 O CYS A 16 27.916 22.057 13.243 1.00 0.00 O ATOM 225 CB CYS A 16 28.438 20.310 15.902 1.00 0.00 C ATOM 226 SG CYS A 16 28.101 19.071 17.187 1.00 0.00 S ATOM 0 H CYS A 16 27.557 18.771 14.244 1.00 0.00 H new ATOM 0 HA CYS A 16 26.282 20.742 15.605 1.00 0.00 H new ATOM 0 HB2 CYS A 16 29.240 19.949 15.259 1.00 0.00 H new ATOM 0 HB3 CYS A 16 28.795 21.226 16.373 1.00 0.00 H new ATOM 231 N SER A 17 27.374 23.011 15.206 1.00 0.00 N ATOM 232 CA SER A 17 27.814 24.340 14.912 1.00 0.00 C ATOM 233 C SER A 17 29.276 24.430 15.185 1.00 0.00 C ATOM 234 O SER A 17 30.030 24.955 14.367 1.00 0.00 O ATOM 235 CB SER A 17 27.097 25.403 15.760 1.00 0.00 C ATOM 236 OG SER A 17 25.689 25.296 15.624 1.00 0.00 O ATOM 0 H SER A 17 26.930 22.940 16.122 1.00 0.00 H new ATOM 0 HA SER A 17 27.583 24.537 13.865 1.00 0.00 H new ATOM 0 HB2 SER A 17 27.375 25.286 16.807 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.421 26.397 15.453 1.00 0.00 H new ATOM 0 HG SER A 17 25.254 25.981 16.174 1.00 0.00 H new ATOM 242 N SER A 18 29.729 23.901 16.335 1.00 0.00 N ATOM 243 CA SER A 18 31.090 24.020 16.757 1.00 0.00 C ATOM 244 C SER A 18 31.889 22.790 16.492 1.00 0.00 C ATOM 245 O SER A 18 32.713 22.766 15.579 1.00 0.00 O ATOM 246 CB SER A 18 31.241 24.441 18.229 1.00 0.00 C ATOM 247 OG SER A 18 32.539 24.966 18.466 1.00 0.00 O ATOM 0 H SER A 18 29.139 23.381 16.984 1.00 0.00 H new ATOM 0 HA SER A 18 31.493 24.825 16.143 1.00 0.00 H new ATOM 0 HB2 SER A 18 30.489 25.189 18.478 1.00 0.00 H new ATOM 0 HB3 SER A 18 31.065 23.583 18.878 1.00 0.00 H new ATOM 0 HG SER A 18 32.618 25.231 19.406 1.00 0.00 H new ATOM 253 N GLY A 19 31.694 21.710 17.269 1.00 0.00 N ATOM 254 CA GLY A 19 32.585 20.591 17.289 1.00 0.00 C ATOM 255 C GLY A 19 32.197 19.506 16.344 1.00 0.00 C ATOM 256 O GLY A 19 32.242 19.686 15.128 1.00 0.00 O ATOM 0 H GLY A 19 30.898 21.612 17.899 1.00 0.00 H new ATOM 0 HA2 GLY A 19 33.591 20.933 17.044 1.00 0.00 H new ATOM 0 HA3 GLY A 19 32.623 20.185 18.300 1.00 0.00 H new ATOM 260 N LYS A 20 31.800 18.336 16.874 1.00 0.00 N ATOM 261 CA LYS A 20 31.568 17.149 16.111 1.00 0.00 C ATOM 262 C LYS A 20 30.892 16.184 17.023 1.00 0.00 C ATOM 263 O LYS A 20 31.507 15.528 17.861 1.00 0.00 O ATOM 264 CB LYS A 20 32.810 16.448 15.532 1.00 0.00 C ATOM 265 CG LYS A 20 33.194 16.804 14.095 1.00 0.00 C ATOM 266 CD LYS A 20 32.119 16.420 13.077 1.00 0.00 C ATOM 267 CE LYS A 20 32.490 16.639 11.607 1.00 0.00 C ATOM 268 NZ LYS A 20 32.845 18.055 11.367 1.00 0.00 N ATOM 0 H LYS A 20 31.634 18.212 17.873 1.00 0.00 H new ATOM 0 HA LYS A 20 30.986 17.457 15.242 1.00 0.00 H new ATOM 0 HB2 LYS A 20 33.659 16.674 16.177 1.00 0.00 H new ATOM 0 HB3 LYS A 20 32.648 15.371 15.584 1.00 0.00 H new ATOM 0 HG2 LYS A 20 33.382 17.876 14.030 1.00 0.00 H new ATOM 0 HG3 LYS A 20 34.126 16.301 13.838 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.871 15.368 13.217 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.217 16.992 13.295 1.00 0.00 H new ATOM 0 HE2 LYS A 20 33.329 15.997 11.338 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.654 16.354 10.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.044 18.196 10.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.052 18.665 11.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 33.688 18.301 11.924 1.00 0.00 H new ATOM 282 N CYS A 21 29.555 16.088 16.922 1.00 0.00 N ATOM 283 CA CYS A 21 28.672 15.149 17.544 1.00 0.00 C ATOM 284 C CYS A 21 29.236 13.793 17.791 1.00 0.00 C ATOM 285 O CYS A 21 29.582 13.063 16.864 1.00 0.00 O ATOM 286 CB CYS A 21 27.466 14.964 16.609 1.00 0.00 C ATOM 287 SG CYS A 21 26.107 13.946 17.253 1.00 0.00 S ATOM 0 H CYS A 21 29.037 16.744 16.338 1.00 0.00 H new ATOM 0 HA CYS A 21 28.436 15.567 18.523 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.070 15.949 16.361 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.818 14.518 15.679 1.00 0.00 H new ATOM 292 N VAL A 22 29.370 13.403 19.073 1.00 0.00 N ATOM 293 CA VAL A 22 30.028 12.185 19.431 1.00 0.00 C ATOM 294 C VAL A 22 29.157 11.009 19.155 1.00 0.00 C ATOM 295 O VAL A 22 29.599 9.936 18.748 1.00 0.00 O ATOM 296 CB VAL A 22 30.564 12.202 20.832 1.00 0.00 C ATOM 297 CG1 VAL A 22 29.526 11.910 21.928 1.00 0.00 C ATOM 298 CG2 VAL A 22 31.736 11.212 20.941 1.00 0.00 C ATOM 0 H VAL A 22 29.019 13.938 19.867 1.00 0.00 H new ATOM 0 HA VAL A 22 30.907 12.091 18.794 1.00 0.00 H new ATOM 0 HB VAL A 22 30.892 13.226 21.014 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.009 11.945 22.905 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.734 12.658 21.888 1.00 0.00 H new ATOM 0 HG13 VAL A 22 29.098 10.920 21.770 1.00 0.00 H new ATOM 0 HG21 VAL A 22 32.128 11.222 21.958 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.388 10.208 20.696 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.524 11.503 20.246 1.00 0.00 H new ATOM 308 N ASN A 23 27.842 11.234 19.330 1.00 0.00 N ATOM 309 CA ASN A 23 26.749 10.316 19.233 1.00 0.00 C ATOM 310 C ASN A 23 25.589 11.069 19.788 1.00 0.00 C ATOM 311 O ASN A 23 24.489 11.062 19.238 1.00 0.00 O ATOM 312 CB ASN A 23 26.964 9.020 20.030 1.00 0.00 C ATOM 313 CG ASN A 23 25.867 7.999 19.758 1.00 0.00 C ATOM 314 OD1 ASN A 23 24.773 8.071 20.312 1.00 0.00 O ATOM 315 ND2 ASN A 23 26.156 7.021 18.858 1.00 0.00 N ATOM 0 H ASN A 23 27.510 12.169 19.567 1.00 0.00 H new ATOM 0 HA ASN A 23 26.614 9.990 18.202 1.00 0.00 H new ATOM 0 HB2 ASN A 23 27.932 8.591 19.771 1.00 0.00 H new ATOM 0 HB3 ASN A 23 26.991 9.249 21.095 1.00 0.00 H new ATOM 0 HD21 ASN A 23 25.454 6.319 18.625 1.00 0.00 H new ATOM 0 HD22 ASN A 23 27.075 6.990 18.416 1.00 0.00 H new ATOM 322 N GLY A 24 25.813 11.752 20.925 1.00 0.00 N ATOM 323 CA GLY A 24 24.768 12.354 21.695 1.00 0.00 C ATOM 324 C GLY A 24 25.104 13.719 22.191 1.00 0.00 C ATOM 325 O GLY A 24 24.277 14.419 22.773 1.00 0.00 O ATOM 0 H GLY A 24 26.744 11.889 21.319 1.00 0.00 H new ATOM 0 HA2 GLY A 24 23.865 12.409 21.087 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.540 11.713 22.546 1.00 0.00 H new ATOM 329 N ALA A 25 26.348 14.175 21.966 1.00 0.00 N ATOM 330 CA ALA A 25 26.750 15.497 22.336 1.00 0.00 C ATOM 331 C ALA A 25 27.984 15.826 21.567 1.00 0.00 C ATOM 332 O ALA A 25 28.776 14.974 21.168 1.00 0.00 O ATOM 333 CB ALA A 25 26.981 15.681 23.845 1.00 0.00 C ATOM 0 H ALA A 25 27.083 13.623 21.524 1.00 0.00 H new ATOM 0 HA ALA A 25 25.935 16.179 22.094 1.00 0.00 H new ATOM 0 HB1 ALA A 25 27.283 16.709 24.044 1.00 0.00 H new ATOM 0 HB2 ALA A 25 26.059 15.463 24.384 1.00 0.00 H new ATOM 0 HB3 ALA A 25 27.765 15.001 24.179 1.00 0.00 H new ATOM 339 N CYS A 26 28.102 17.121 21.228 1.00 0.00 N ATOM 340 CA CYS A 26 29.167 17.655 20.438 1.00 0.00 C ATOM 341 C CYS A 26 30.540 17.592 21.017 1.00 0.00 C ATOM 342 O CYS A 26 30.859 18.256 22.002 1.00 0.00 O ATOM 343 CB CYS A 26 28.781 19.112 20.134 1.00 0.00 C ATOM 344 SG CYS A 26 29.479 19.667 18.552 1.00 0.00 S ATOM 0 H CYS A 26 27.425 17.827 21.517 1.00 0.00 H new ATOM 0 HA CYS A 26 29.257 17.023 19.555 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.695 19.204 20.106 1.00 0.00 H new ATOM 0 HB3 CYS A 26 29.135 19.759 20.937 1.00 0.00 H new ATOM 349 N ASP A 27 31.404 16.810 20.343 1.00 0.00 N ATOM 350 CA ASP A 27 32.775 16.553 20.655 1.00 0.00 C ATOM 351 C ASP A 27 33.625 17.678 20.174 1.00 0.00 C ATOM 352 O ASP A 27 34.262 17.707 19.122 1.00 0.00 O ATOM 353 CB ASP A 27 33.272 15.184 20.159 1.00 0.00 C ATOM 354 CG ASP A 27 34.523 14.670 20.857 1.00 0.00 C ATOM 355 OD1 ASP A 27 34.794 15.075 22.019 1.00 0.00 O ATOM 356 OD2 ASP A 27 35.237 13.833 20.242 1.00 0.00 O ATOM 0 H ASP A 27 31.112 16.313 19.502 1.00 0.00 H new ATOM 0 HA ASP A 27 32.857 16.496 21.740 1.00 0.00 H new ATOM 0 HB2 ASP A 27 32.473 14.454 20.290 1.00 0.00 H new ATOM 0 HB3 ASP A 27 33.471 15.251 19.089 1.00 0.00 H new ATOM 361 N CYS A 28 33.617 18.702 21.046 1.00 0.00 N ATOM 362 CA CYS A 28 34.378 19.914 21.048 1.00 0.00 C ATOM 363 C CYS A 28 35.838 19.632 21.136 1.00 0.00 C ATOM 364 O CYS A 28 36.666 20.291 20.508 1.00 0.00 O ATOM 365 CB CYS A 28 33.975 20.685 22.315 1.00 0.00 C ATOM 366 SG CYS A 28 34.183 22.486 22.222 1.00 0.00 S ATOM 0 H CYS A 28 32.994 18.672 21.853 1.00 0.00 H new ATOM 0 HA CYS A 28 34.184 20.470 20.131 1.00 0.00 H new ATOM 0 HB2 CYS A 28 32.930 20.467 22.537 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.564 20.310 23.152 1.00 0.00 H new ATOM 371 N SER A 29 36.133 18.599 21.944 1.00 0.00 N ATOM 372 CA SER A 29 37.387 18.265 22.542 1.00 0.00 C ATOM 373 C SER A 29 38.654 18.575 21.758 1.00 0.00 C ATOM 374 O SER A 29 39.334 19.587 22.071 1.00 0.00 O ATOM 375 CB SER A 29 37.424 16.803 23.018 1.00 0.00 C ATOM 376 OG SER A 29 38.294 16.641 24.127 1.00 0.00 O ATOM 377 OXT SER A 29 39.026 17.804 20.833 1.00 0.00 O ATOM 0 H SER A 29 35.412 17.926 22.205 1.00 0.00 H new ATOM 0 HA SER A 29 37.415 18.957 23.384 1.00 0.00 H new ATOM 0 HB2 SER A 29 36.419 16.483 23.292 1.00 0.00 H new ATOM 0 HB3 SER A 29 37.751 16.161 22.200 1.00 0.00 H new ATOM 0 HG SER A 29 38.295 15.702 24.408 1.00 0.00 H new