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 -30:sc= 0.0482 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+ -172:sc= -0.0344 (180deg=-0.163) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N CYS A 4 22.009 23.297 22.115 1.00 0.00 N ATOM 62 CA CYS A 4 22.611 22.328 21.253 1.00 0.00 C ATOM 63 C CYS A 4 23.554 22.840 20.220 1.00 0.00 C ATOM 64 O CYS A 4 23.664 24.028 19.918 1.00 0.00 O ATOM 65 CB CYS A 4 21.625 21.320 20.638 1.00 0.00 C ATOM 66 SG CYS A 4 20.516 21.898 19.322 1.00 0.00 S ATOM 0 HA CYS A 4 23.236 21.794 21.968 1.00 0.00 H new ATOM 0 HB2 CYS A 4 22.205 20.486 20.242 1.00 0.00 H new ATOM 0 HB3 CYS A 4 21.007 20.924 21.444 1.00 0.00 H new ATOM 71 N GLY A 5 24.353 21.911 19.668 1.00 0.00 N ATOM 72 CA GLY A 5 25.299 22.182 18.630 1.00 0.00 C ATOM 73 C GLY A 5 26.579 22.771 19.117 1.00 0.00 C ATOM 74 O GLY A 5 27.446 23.093 18.305 1.00 0.00 O ATOM 0 H GLY A 5 24.340 20.932 19.955 1.00 0.00 H new ATOM 0 HA2 GLY A 5 25.516 21.255 18.099 1.00 0.00 H new ATOM 0 HA3 GLY A 5 24.848 22.864 17.910 1.00 0.00 H new ATOM 78 N LEU A 6 26.726 22.934 20.443 1.00 0.00 N ATOM 79 CA LEU A 6 27.772 23.716 21.024 1.00 0.00 C ATOM 80 C LEU A 6 28.903 22.821 21.398 1.00 0.00 C ATOM 81 O LEU A 6 29.567 22.243 20.539 1.00 0.00 O ATOM 82 CB LEU A 6 27.311 24.557 22.227 1.00 0.00 C ATOM 83 CG LEU A 6 26.207 25.565 21.869 1.00 0.00 C ATOM 84 CD1 LEU A 6 25.755 26.330 23.125 1.00 0.00 C ATOM 85 CD2 LEU A 6 26.610 26.555 20.764 1.00 0.00 C ATOM 0 H LEU A 6 26.101 22.511 21.130 1.00 0.00 H new ATOM 0 HA LEU A 6 28.098 24.436 20.274 1.00 0.00 H new ATOM 0 HB2 LEU A 6 26.947 23.892 23.010 1.00 0.00 H new ATOM 0 HB3 LEU A 6 28.166 25.094 22.637 1.00 0.00 H new ATOM 0 HG LEU A 6 25.379 24.979 21.470 1.00 0.00 H new ATOM 0 HD11 LEU A 6 24.973 27.040 22.857 1.00 0.00 H new ATOM 0 HD12 LEU A 6 25.368 25.625 23.861 1.00 0.00 H new ATOM 0 HD13 LEU A 6 26.603 26.867 23.549 1.00 0.00 H new ATOM 0 HD21 LEU A 6 25.782 27.235 20.565 1.00 0.00 H new ATOM 0 HD22 LEU A 6 27.479 27.127 21.088 1.00 0.00 H new ATOM 0 HD23 LEU A 6 26.855 26.006 19.855 1.00 0.00 H new ATOM 97 N CYS A 7 29.120 22.628 22.711 1.00 0.00 N ATOM 98 CA CYS A 7 30.122 21.720 23.179 1.00 0.00 C ATOM 99 C CYS A 7 29.702 21.027 24.430 1.00 0.00 C ATOM 100 O CYS A 7 29.236 21.632 25.395 1.00 0.00 O ATOM 101 CB CYS A 7 31.482 22.355 23.512 1.00 0.00 C ATOM 102 SG CYS A 7 32.266 23.238 22.134 1.00 0.00 S ATOM 0 H CYS A 7 28.601 23.101 23.450 1.00 0.00 H new ATOM 0 HA CYS A 7 30.235 21.043 22.332 1.00 0.00 H new ATOM 0 HB2 CYS A 7 31.350 23.049 24.342 1.00 0.00 H new ATOM 0 HB3 CYS A 7 32.158 21.572 23.856 1.00 0.00 H new ATOM 107 N ARG A 8 29.808 19.688 24.375 1.00 0.00 N ATOM 108 CA ARG A 8 29.350 18.719 25.322 1.00 0.00 C ATOM 109 C ARG A 8 27.879 18.853 25.512 1.00 0.00 C ATOM 110 O ARG A 8 27.295 18.452 26.518 1.00 0.00 O ATOM 111 CB ARG A 8 30.196 18.770 26.606 1.00 0.00 C ATOM 112 CG ARG A 8 30.450 17.446 27.327 1.00 0.00 C ATOM 113 CD ARG A 8 29.202 16.735 27.857 1.00 0.00 C ATOM 114 NE ARG A 8 29.629 15.613 28.739 1.00 0.00 N ATOM 115 CZ ARG A 8 29.458 15.620 30.093 1.00 0.00 C ATOM 116 NH1 ARG A 8 29.226 16.773 30.786 1.00 0.00 N ATOM 117 NH2 ARG A 8 29.554 14.435 30.765 1.00 0.00 N ATOM 0 H ARG A 8 30.264 19.239 23.581 1.00 0.00 H new ATOM 0 HA ARG A 8 29.499 17.708 24.943 1.00 0.00 H new ATOM 0 HB2 ARG A 8 31.162 19.210 26.357 1.00 0.00 H new ATOM 0 HB3 ARG A 8 29.708 19.448 27.306 1.00 0.00 H new ATOM 0 HG2 ARG A 8 30.967 16.773 26.643 1.00 0.00 H new ATOM 0 HG3 ARG A 8 31.124 17.631 28.163 1.00 0.00 H new ATOM 0 HD2 ARG A 8 28.576 17.434 28.411 1.00 0.00 H new ATOM 0 HD3 ARG A 8 28.602 16.357 27.029 1.00 0.00 H new ATOM 0 HE ARG A 8 30.071 14.800 28.310 1.00 0.00 H new ATOM 0 HH11 ARG A 8 29.176 17.664 30.292 1.00 0.00 H new ATOM 0 HH12 ARG A 8 29.103 16.744 31.798 1.00 0.00 H new ATOM 0 HH21 ARG A 8 29.749 13.574 30.255 1.00 0.00 H new ATOM 0 HH22 ARG A 8 29.431 14.411 31.777 1.00 0.00 H new ATOM 131 N TYR A 9 27.192 19.471 24.536 1.00 0.00 N ATOM 132 CA TYR A 9 25.913 20.030 24.846 1.00 0.00 C ATOM 133 C TYR A 9 24.874 19.015 24.506 1.00 0.00 C ATOM 134 O TYR A 9 24.341 18.292 25.347 1.00 0.00 O ATOM 135 CB TYR A 9 25.750 21.363 24.097 1.00 0.00 C ATOM 136 CG TYR A 9 24.803 22.253 24.826 1.00 0.00 C ATOM 137 CD1 TYR A 9 23.464 21.939 24.867 1.00 0.00 C ATOM 138 CD2 TYR A 9 25.257 23.360 25.502 1.00 0.00 C ATOM 139 CE1 TYR A 9 22.591 22.727 25.581 1.00 0.00 C ATOM 140 CE2 TYR A 9 24.386 24.164 26.200 1.00 0.00 C ATOM 141 CZ TYR A 9 23.048 23.851 26.230 1.00 0.00 C ATOM 142 OH TYR A 9 22.136 24.685 26.909 1.00 0.00 O ATOM 0 H TYR A 9 27.504 19.582 23.571 1.00 0.00 H new ATOM 0 HA TYR A 9 25.808 20.263 25.906 1.00 0.00 H new ATOM 0 HB2 TYR A 9 26.718 21.854 23.999 1.00 0.00 H new ATOM 0 HB3 TYR A 9 25.382 21.178 23.088 1.00 0.00 H new ATOM 0 HD1 TYR A 9 23.097 21.072 24.338 1.00 0.00 H new ATOM 0 HD2 TYR A 9 26.310 23.601 25.485 1.00 0.00 H new ATOM 0 HE1 TYR A 9 21.545 22.463 25.632 1.00 0.00 H new ATOM 0 HE2 TYR A 9 24.751 25.036 26.722 1.00 0.00 H new ATOM 0 HH TYR A 9 22.619 25.435 27.315 1.00 0.00 H new ATOM 152 N ARG A 10 24.638 18.917 23.186 1.00 0.00 N ATOM 153 CA ARG A 10 24.001 17.824 22.516 1.00 0.00 C ATOM 154 C ARG A 10 24.164 18.231 21.092 1.00 0.00 C ATOM 155 O ARG A 10 24.511 19.377 20.808 1.00 0.00 O ATOM 156 CB ARG A 10 22.582 17.373 22.899 1.00 0.00 C ATOM 157 CG ARG A 10 21.489 18.437 22.790 1.00 0.00 C ATOM 158 CD ARG A 10 20.609 18.505 24.039 1.00 0.00 C ATOM 159 NE ARG A 10 20.075 17.131 24.263 1.00 0.00 N ATOM 160 CZ ARG A 10 19.964 16.552 25.494 1.00 0.00 C ATOM 161 NH1 ARG A 10 20.214 17.230 26.652 1.00 0.00 N ATOM 162 NH2 ARG A 10 19.608 15.237 25.570 1.00 0.00 N ATOM 0 H ARG A 10 24.913 19.656 22.539 1.00 0.00 H new ATOM 0 HA ARG A 10 24.466 16.886 22.817 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.306 16.531 22.265 1.00 0.00 H new ATOM 0 HB3 ARG A 10 22.603 17.006 23.925 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.950 19.410 22.621 1.00 0.00 H new ATOM 0 HG3 ARG A 10 20.865 18.225 21.922 1.00 0.00 H new ATOM 0 HD2 ARG A 10 21.186 18.841 24.901 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.796 19.218 23.901 1.00 0.00 H new ATOM 0 HE ARG A 10 19.776 16.593 23.450 1.00 0.00 H new ATOM 0 HH11 ARG A 10 20.496 18.210 26.619 1.00 0.00 H new ATOM 0 HH12 ARG A 10 20.118 16.757 27.551 1.00 0.00 H new ATOM 0 HH21 ARG A 10 19.431 14.707 24.717 1.00 0.00 H new ATOM 0 HH22 ARG A 10 19.519 14.784 26.480 1.00 0.00 H new ATOM 176 N CYS A 11 23.994 17.303 20.134 1.00 0.00 N ATOM 177 CA CYS A 11 23.851 17.587 18.740 1.00 0.00 C ATOM 178 C CYS A 11 22.463 18.054 18.468 1.00 0.00 C ATOM 179 O CYS A 11 21.521 17.646 19.145 1.00 0.00 O ATOM 180 CB CYS A 11 24.181 16.350 17.887 1.00 0.00 C ATOM 181 SG CYS A 11 25.528 15.383 18.627 1.00 0.00 S ATOM 0 H CYS A 11 23.954 16.305 20.342 1.00 0.00 H new ATOM 0 HA CYS A 11 24.555 18.373 18.469 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.293 15.726 17.788 1.00 0.00 H new ATOM 0 HB3 CYS A 11 24.464 16.663 16.882 1.00 0.00 H new ATOM 186 N CYS A 12 22.241 18.937 17.479 1.00 0.00 N ATOM 187 CA CYS A 12 20.915 19.374 17.174 1.00 0.00 C ATOM 188 C CYS A 12 20.143 18.385 16.367 1.00 0.00 C ATOM 189 O CYS A 12 19.136 17.871 16.851 1.00 0.00 O ATOM 190 CB CYS A 12 20.863 20.767 16.523 1.00 0.00 C ATOM 191 SG CYS A 12 21.587 22.033 17.604 1.00 0.00 S ATOM 0 H CYS A 12 22.972 19.345 16.896 1.00 0.00 H new ATOM 0 HA CYS A 12 20.428 19.456 18.146 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.399 20.747 15.574 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.828 21.027 16.299 1.00 0.00 H new ATOM 196 N SER A 13 20.537 18.095 15.115 1.00 0.00 N ATOM 197 CA SER A 13 19.971 17.042 14.330 1.00 0.00 C ATOM 198 C SER A 13 20.968 15.966 14.065 1.00 0.00 C ATOM 199 O SER A 13 20.633 14.869 13.619 1.00 0.00 O ATOM 200 CB SER A 13 19.386 17.596 13.020 1.00 0.00 C ATOM 201 OG SER A 13 18.667 16.638 12.260 1.00 0.00 O ATOM 0 H SER A 13 21.274 18.610 14.633 1.00 0.00 H new ATOM 0 HA SER A 13 19.157 16.596 14.902 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.725 18.430 13.253 1.00 0.00 H new ATOM 0 HB3 SER A 13 20.198 17.993 12.411 1.00 0.00 H new ATOM 0 HG SER A 13 19.048 15.748 12.411 1.00 0.00 H new ATOM 207 N GLY A 14 22.255 16.232 14.347 1.00 0.00 N ATOM 208 CA GLY A 14 23.313 15.278 14.211 1.00 0.00 C ATOM 209 C GLY A 14 24.456 15.788 13.401 1.00 0.00 C ATOM 210 O GLY A 14 25.107 15.036 12.678 1.00 0.00 O ATOM 0 H GLY A 14 22.571 17.142 14.681 1.00 0.00 H new ATOM 0 HA2 GLY A 14 23.673 14.999 15.201 1.00 0.00 H new ATOM 0 HA3 GLY A 14 22.921 14.373 13.747 1.00 0.00 H new ATOM 214 N GLY A 15 24.769 17.091 13.505 1.00 0.00 N ATOM 215 CA GLY A 15 25.718 17.742 12.657 1.00 0.00 C ATOM 216 C GLY A 15 25.882 19.135 13.162 1.00 0.00 C ATOM 217 O GLY A 15 25.174 20.053 12.750 1.00 0.00 O ATOM 0 H GLY A 15 24.350 17.710 14.199 1.00 0.00 H new ATOM 0 HA2 GLY A 15 26.671 17.214 12.671 1.00 0.00 H new ATOM 0 HA3 GLY A 15 25.371 17.746 11.624 1.00 0.00 H new ATOM 221 N CYS A 16 26.772 19.306 14.155 1.00 0.00 N ATOM 222 CA CYS A 16 26.983 20.504 14.908 1.00 0.00 C ATOM 223 C CYS A 16 27.351 21.715 14.124 1.00 0.00 C ATOM 224 O CYS A 16 27.759 21.678 12.964 1.00 0.00 O ATOM 225 CB CYS A 16 28.134 20.350 15.919 1.00 0.00 C ATOM 226 SG CYS A 16 27.818 19.143 17.238 1.00 0.00 S ATOM 0 H CYS A 16 27.389 18.551 14.453 1.00 0.00 H new ATOM 0 HA CYS A 16 26.004 20.647 15.366 1.00 0.00 H new ATOM 0 HB2 CYS A 16 29.036 20.055 15.382 1.00 0.00 H new ATOM 0 HB3 CYS A 16 28.336 21.321 16.372 1.00 0.00 H new ATOM 231 N SER A 17 27.260 22.873 14.801 1.00 0.00 N ATOM 232 CA SER A 17 27.807 24.113 14.344 1.00 0.00 C ATOM 233 C SER A 17 29.196 24.257 14.865 1.00 0.00 C ATOM 234 O SER A 17 30.119 24.588 14.122 1.00 0.00 O ATOM 235 CB SER A 17 26.969 25.309 14.824 1.00 0.00 C ATOM 236 OG SER A 17 25.601 25.107 14.504 1.00 0.00 O ATOM 0 H SER A 17 26.787 22.949 15.702 1.00 0.00 H new ATOM 0 HA SER A 17 27.802 24.104 13.254 1.00 0.00 H new ATOM 0 HB2 SER A 17 27.084 25.434 15.901 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.328 26.226 14.356 1.00 0.00 H new ATOM 0 HG SER A 17 25.076 25.873 14.815 1.00 0.00 H new ATOM 242 N SER A 18 29.419 23.974 16.161 1.00 0.00 N ATOM 243 CA SER A 18 30.662 24.301 16.788 1.00 0.00 C ATOM 244 C SER A 18 31.669 23.209 16.685 1.00 0.00 C ATOM 245 O SER A 18 32.703 23.369 16.037 1.00 0.00 O ATOM 246 CB SER A 18 30.494 24.724 18.258 1.00 0.00 C ATOM 247 OG SER A 18 31.651 25.398 18.730 1.00 0.00 O ATOM 0 H SER A 18 28.741 23.520 16.773 1.00 0.00 H new ATOM 0 HA SER A 18 31.039 25.158 16.230 1.00 0.00 H new ATOM 0 HB2 SER A 18 29.625 25.375 18.356 1.00 0.00 H new ATOM 0 HB3 SER A 18 30.305 23.845 18.874 1.00 0.00 H new ATOM 0 HG SER A 18 31.519 25.658 19.666 1.00 0.00 H new ATOM 253 N GLY A 19 31.418 22.042 17.303 1.00 0.00 N ATOM 254 CA GLY A 19 32.377 20.984 17.385 1.00 0.00 C ATOM 255 C GLY A 19 32.136 19.877 16.416 1.00 0.00 C ATOM 256 O GLY A 19 32.347 20.032 15.214 1.00 0.00 O ATOM 0 H GLY A 19 30.529 21.828 17.756 1.00 0.00 H new ATOM 0 HA2 GLY A 19 33.372 21.394 17.214 1.00 0.00 H new ATOM 0 HA3 GLY A 19 32.370 20.577 18.396 1.00 0.00 H new ATOM 260 N LYS A 20 31.684 18.718 16.928 1.00 0.00 N ATOM 261 CA LYS A 20 31.568 17.513 16.167 1.00 0.00 C ATOM 262 C LYS A 20 30.925 16.484 17.032 1.00 0.00 C ATOM 263 O LYS A 20 31.555 15.835 17.865 1.00 0.00 O ATOM 264 CB LYS A 20 32.894 16.941 15.636 1.00 0.00 C ATOM 265 CG LYS A 20 32.772 15.648 14.828 1.00 0.00 C ATOM 266 CD LYS A 20 32.152 15.858 13.446 1.00 0.00 C ATOM 267 CE LYS A 20 31.995 14.590 12.604 1.00 0.00 C ATOM 268 NZ LYS A 20 33.280 13.862 12.499 1.00 0.00 N ATOM 0 H LYS A 20 31.391 18.616 17.900 1.00 0.00 H new ATOM 0 HA LYS A 20 30.980 17.765 15.285 1.00 0.00 H new ATOM 0 HB2 LYS A 20 33.372 17.696 15.012 1.00 0.00 H new ATOM 0 HB3 LYS A 20 33.557 16.760 16.482 1.00 0.00 H new ATOM 0 HG2 LYS A 20 33.761 15.205 14.712 1.00 0.00 H new ATOM 0 HG3 LYS A 20 32.166 14.934 15.386 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.171 16.316 13.571 1.00 0.00 H new ATOM 0 HD3 LYS A 20 32.767 16.568 12.893 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.241 13.942 13.052 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.639 14.852 11.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.183 13.084 11.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 34.023 14.514 12.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 33.537 13.476 13.430 1.00 0.00 H new ATOM 282 N CYS A 21 29.600 16.328 16.866 1.00 0.00 N ATOM 283 CA CYS A 21 28.708 15.364 17.430 1.00 0.00 C ATOM 284 C CYS A 21 29.303 14.016 17.659 1.00 0.00 C ATOM 285 O CYS A 21 29.678 13.310 16.724 1.00 0.00 O ATOM 286 CB CYS A 21 27.515 15.202 16.472 1.00 0.00 C ATOM 287 SG CYS A 21 26.155 14.183 17.115 1.00 0.00 S ATOM 0 H CYS A 21 29.092 16.966 16.254 1.00 0.00 H new ATOM 0 HA CYS A 21 28.426 15.745 18.412 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.126 16.191 16.228 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.872 14.761 15.541 1.00 0.00 H new ATOM 292 N VAL A 22 29.423 13.620 18.937 1.00 0.00 N ATOM 293 CA VAL A 22 30.179 12.467 19.317 1.00 0.00 C ATOM 294 C VAL A 22 29.480 11.192 18.985 1.00 0.00 C ATOM 295 O VAL A 22 30.079 10.189 18.603 1.00 0.00 O ATOM 296 CB VAL A 22 30.591 12.528 20.758 1.00 0.00 C ATOM 297 CG1 VAL A 22 29.582 11.974 21.777 1.00 0.00 C ATOM 298 CG2 VAL A 22 31.945 11.816 20.910 1.00 0.00 C ATOM 0 H VAL A 22 28.988 14.108 19.720 1.00 0.00 H new ATOM 0 HA VAL A 22 31.091 12.477 18.721 1.00 0.00 H new ATOM 0 HB VAL A 22 30.653 13.589 21.002 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.990 12.072 22.783 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.650 12.534 21.707 1.00 0.00 H new ATOM 0 HG13 VAL A 22 29.390 10.922 21.564 1.00 0.00 H new ATOM 0 HG21 VAL A 22 32.260 11.851 21.953 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.847 10.777 20.595 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.690 12.314 20.289 1.00 0.00 H new ATOM 308 N ASN A 23 28.142 11.254 19.120 1.00 0.00 N ATOM 309 CA ASN A 23 27.182 10.197 19.069 1.00 0.00 C ATOM 310 C ASN A 23 25.945 10.834 19.604 1.00 0.00 C ATOM 311 O ASN A 23 24.851 10.673 19.065 1.00 0.00 O ATOM 312 CB ASN A 23 27.533 8.973 19.930 1.00 0.00 C ATOM 313 CG ASN A 23 26.708 7.761 19.518 1.00 0.00 C ATOM 314 OD1 ASN A 23 27.155 6.947 18.712 1.00 0.00 O ATOM 315 ND2 ASN A 23 25.471 7.627 20.067 1.00 0.00 N ATOM 0 H ASN A 23 27.686 12.151 19.284 1.00 0.00 H new ATOM 0 HA ASN A 23 27.107 9.803 18.055 1.00 0.00 H new ATOM 0 HB2 ASN A 23 28.594 8.746 19.830 1.00 0.00 H new ATOM 0 HB3 ASN A 23 27.353 9.200 20.981 1.00 0.00 H new ATOM 0 HD21 ASN A 23 24.884 6.833 19.813 1.00 0.00 H new ATOM 0 HD22 ASN A 23 25.131 8.321 20.733 1.00 0.00 H new ATOM 322 N GLY A 24 26.103 11.597 20.700 1.00 0.00 N ATOM 323 CA GLY A 24 25.006 12.081 21.481 1.00 0.00 C ATOM 324 C GLY A 24 25.176 13.440 22.069 1.00 0.00 C ATOM 325 O GLY A 24 24.302 13.916 22.794 1.00 0.00 O ATOM 0 H GLY A 24 27.016 11.885 21.053 1.00 0.00 H new ATOM 0 HA2 GLY A 24 24.114 12.086 20.855 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.823 11.376 22.292 1.00 0.00 H new ATOM 329 N ALA A 25 26.292 14.120 21.753 1.00 0.00 N ATOM 330 CA ALA A 25 26.577 15.452 22.185 1.00 0.00 C ATOM 331 C ALA A 25 27.796 15.876 21.441 1.00 0.00 C ATOM 332 O ALA A 25 28.649 15.075 21.060 1.00 0.00 O ATOM 333 CB ALA A 25 26.814 15.596 23.699 1.00 0.00 C ATOM 0 H ALA A 25 27.029 13.723 21.170 1.00 0.00 H new ATOM 0 HA ALA A 25 25.707 16.076 21.980 1.00 0.00 H new ATOM 0 HB1 ALA A 25 27.023 16.639 23.937 1.00 0.00 H new ATOM 0 HB2 ALA A 25 25.924 15.272 24.239 1.00 0.00 H new ATOM 0 HB3 ALA A 25 27.663 14.979 23.995 1.00 0.00 H new ATOM 339 N CYS A 26 27.857 17.184 21.133 1.00 0.00 N ATOM 340 CA CYS A 26 28.927 17.799 20.411 1.00 0.00 C ATOM 341 C CYS A 26 30.263 17.725 21.065 1.00 0.00 C ATOM 342 O CYS A 26 30.501 18.302 22.126 1.00 0.00 O ATOM 343 CB CYS A 26 28.537 19.264 20.153 1.00 0.00 C ATOM 344 SG CYS A 26 29.196 19.833 18.560 1.00 0.00 S ATOM 0 H CYS A 26 27.126 17.843 21.400 1.00 0.00 H new ATOM 0 HA CYS A 26 29.052 17.236 19.486 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.452 19.363 20.159 1.00 0.00 H new ATOM 0 HB3 CYS A 26 28.919 19.894 20.956 1.00 0.00 H new ATOM 349 N ASP A 27 31.186 17.000 20.409 1.00 0.00 N ATOM 350 CA ASP A 27 32.525 16.732 20.834 1.00 0.00 C ATOM 351 C ASP A 27 33.404 17.717 20.144 1.00 0.00 C ATOM 352 O ASP A 27 33.840 17.603 18.999 1.00 0.00 O ATOM 353 CB ASP A 27 32.894 15.246 20.693 1.00 0.00 C ATOM 354 CG ASP A 27 34.359 14.867 20.848 1.00 0.00 C ATOM 355 OD1 ASP A 27 35.203 15.266 20.002 1.00 0.00 O ATOM 356 OD2 ASP A 27 34.669 14.070 21.775 1.00 0.00 O ATOM 0 H ASP A 27 30.978 16.567 19.509 1.00 0.00 H new ATOM 0 HA ASP A 27 32.659 16.880 21.906 1.00 0.00 H new ATOM 0 HB2 ASP A 27 32.322 14.686 21.433 1.00 0.00 H new ATOM 0 HB3 ASP A 27 32.562 14.909 19.711 1.00 0.00 H new ATOM 361 N CYS A 28 33.628 18.810 20.898 1.00 0.00 N ATOM 362 CA CYS A 28 34.628 19.808 20.681 1.00 0.00 C ATOM 363 C CYS A 28 35.953 19.377 21.211 1.00 0.00 C ATOM 364 O CYS A 28 36.977 19.870 20.742 1.00 0.00 O ATOM 365 CB CYS A 28 34.263 21.132 21.373 1.00 0.00 C ATOM 366 SG CYS A 28 32.660 21.760 20.801 1.00 0.00 S ATOM 0 H CYS A 28 33.064 19.009 21.724 1.00 0.00 H new ATOM 0 HA CYS A 28 34.682 19.951 19.602 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.233 20.984 22.452 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.037 21.873 21.175 1.00 0.00 H new ATOM 371 N SER A 29 35.945 18.473 22.206 1.00 0.00 N ATOM 372 CA SER A 29 37.009 17.993 23.034 1.00 0.00 C ATOM 373 C SER A 29 38.429 18.358 22.629 1.00 0.00 C ATOM 374 O SER A 29 39.008 19.295 23.241 1.00 0.00 O ATOM 375 CB SER A 29 36.918 16.477 23.274 1.00 0.00 C ATOM 376 OG SER A 29 36.366 16.174 24.547 1.00 0.00 O ATOM 377 OXT SER A 29 39.006 17.704 21.719 1.00 0.00 O ATOM 0 H SER A 29 35.068 18.019 22.461 1.00 0.00 H new ATOM 0 HA SER A 29 36.833 18.544 23.958 1.00 0.00 H new ATOM 0 HB2 SER A 29 36.306 16.022 22.495 1.00 0.00 H new ATOM 0 HB3 SER A 29 37.912 16.037 23.195 1.00 0.00 H new ATOM 0 HG SER A 29 36.323 15.202 24.662 1.00 0.00 H new