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+ 170:sc= -0.0379 (180deg=-0.237) USER MOD Single : A 23 ASN : amide:sc= -0.0572 K(o=-0.057,f=-1.6!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N CYS A 4 21.974 23.261 21.770 1.00 0.00 N ATOM 62 CA CYS A 4 22.692 22.352 20.931 1.00 0.00 C ATOM 63 C CYS A 4 23.674 22.909 19.958 1.00 0.00 C ATOM 64 O CYS A 4 23.760 24.103 19.674 1.00 0.00 O ATOM 65 CB CYS A 4 21.773 21.334 20.235 1.00 0.00 C ATOM 66 SG CYS A 4 20.751 21.956 18.869 1.00 0.00 S ATOM 0 HA CYS A 4 23.321 21.857 21.671 1.00 0.00 H new ATOM 0 HB2 CYS A 4 22.392 20.522 19.854 1.00 0.00 H new ATOM 0 HB3 CYS A 4 21.111 20.904 20.987 1.00 0.00 H new ATOM 71 N GLY A 5 24.515 21.996 19.440 1.00 0.00 N ATOM 72 CA GLY A 5 25.445 22.286 18.393 1.00 0.00 C ATOM 73 C GLY A 5 26.720 22.887 18.876 1.00 0.00 C ATOM 74 O GLY A 5 27.608 23.179 18.076 1.00 0.00 O ATOM 0 H GLY A 5 24.549 21.028 19.759 1.00 0.00 H new ATOM 0 HA2 GLY A 5 25.669 21.366 17.852 1.00 0.00 H new ATOM 0 HA3 GLY A 5 24.978 22.968 17.682 1.00 0.00 H new ATOM 78 N LEU A 6 26.836 23.089 20.200 1.00 0.00 N ATOM 79 CA LEU A 6 27.860 23.908 20.771 1.00 0.00 C ATOM 80 C LEU A 6 28.959 23.012 21.230 1.00 0.00 C ATOM 81 O LEU A 6 29.632 22.356 20.436 1.00 0.00 O ATOM 82 CB LEU A 6 27.336 24.779 21.924 1.00 0.00 C ATOM 83 CG LEU A 6 26.238 25.759 21.479 1.00 0.00 C ATOM 84 CD1 LEU A 6 25.532 26.386 22.693 1.00 0.00 C ATOM 85 CD2 LEU A 6 26.778 26.854 20.545 1.00 0.00 C ATOM 0 H LEU A 6 26.206 22.676 20.888 1.00 0.00 H new ATOM 0 HA LEU A 6 28.226 24.604 20.016 1.00 0.00 H new ATOM 0 HB2 LEU A 6 26.944 24.135 22.711 1.00 0.00 H new ATOM 0 HB3 LEU A 6 28.165 25.341 22.355 1.00 0.00 H new ATOM 0 HG LEU A 6 25.509 25.179 20.913 1.00 0.00 H new ATOM 0 HD11 LEU A 6 24.760 27.075 22.349 1.00 0.00 H new ATOM 0 HD12 LEU A 6 25.075 25.600 23.294 1.00 0.00 H new ATOM 0 HD13 LEU A 6 26.260 26.928 23.297 1.00 0.00 H new ATOM 0 HD21 LEU A 6 25.965 27.521 20.258 1.00 0.00 H new ATOM 0 HD22 LEU A 6 27.550 27.424 21.061 1.00 0.00 H new ATOM 0 HD23 LEU A 6 27.202 26.394 19.652 1.00 0.00 H new ATOM 97 N CYS A 7 29.140 22.921 22.559 1.00 0.00 N ATOM 98 CA CYS A 7 30.141 22.068 23.125 1.00 0.00 C ATOM 99 C CYS A 7 29.627 21.467 24.388 1.00 0.00 C ATOM 100 O CYS A 7 29.035 22.146 25.225 1.00 0.00 O ATOM 101 CB CYS A 7 31.455 22.782 23.486 1.00 0.00 C ATOM 102 SG CYS A 7 32.303 23.531 22.066 1.00 0.00 S ATOM 0 H CYS A 7 28.592 23.440 23.245 1.00 0.00 H new ATOM 0 HA CYS A 7 30.355 21.329 22.352 1.00 0.00 H new ATOM 0 HB2 CYS A 7 31.244 23.559 24.221 1.00 0.00 H new ATOM 0 HB3 CYS A 7 32.126 22.067 23.961 1.00 0.00 H new ATOM 107 N ARG A 8 29.782 20.134 24.484 1.00 0.00 N ATOM 108 CA ARG A 8 29.306 19.280 25.526 1.00 0.00 C ATOM 109 C ARG A 8 27.816 19.255 25.542 1.00 0.00 C ATOM 110 O ARG A 8 27.160 18.697 26.421 1.00 0.00 O ATOM 111 CB ARG A 8 30.007 19.644 26.846 1.00 0.00 C ATOM 112 CG ARG A 8 29.629 18.979 28.171 1.00 0.00 C ATOM 113 CD ARG A 8 29.880 17.476 28.309 1.00 0.00 C ATOM 114 NE ARG A 8 28.644 16.768 27.871 1.00 0.00 N ATOM 115 CZ ARG A 8 28.356 15.477 28.209 1.00 0.00 C ATOM 116 NH1 ARG A 8 29.269 14.647 28.792 1.00 0.00 N ATOM 117 NH2 ARG A 8 27.094 14.997 28.002 1.00 0.00 N ATOM 0 H ARG A 8 30.285 19.611 23.768 1.00 0.00 H new ATOM 0 HA ARG A 8 29.575 18.239 25.348 1.00 0.00 H new ATOM 0 HB2 ARG A 8 31.072 19.466 26.697 1.00 0.00 H new ATOM 0 HB3 ARG A 8 29.880 20.718 26.985 1.00 0.00 H new ATOM 0 HG2 ARG A 8 30.174 19.485 28.968 1.00 0.00 H new ATOM 0 HG3 ARG A 8 28.568 19.159 28.346 1.00 0.00 H new ATOM 0 HD2 ARG A 8 30.731 17.173 27.699 1.00 0.00 H new ATOM 0 HD3 ARG A 8 30.121 17.222 29.341 1.00 0.00 H new ATOM 0 HE ARG A 8 27.978 17.275 27.288 1.00 0.00 H new ATOM 0 HH11 ARG A 8 30.210 14.985 28.992 1.00 0.00 H new ATOM 0 HH12 ARG A 8 29.010 13.689 29.028 1.00 0.00 H new ATOM 0 HH21 ARG A 8 26.378 15.601 27.599 1.00 0.00 H new ATOM 0 HH22 ARG A 8 26.867 14.034 28.251 1.00 0.00 H new ATOM 131 N TYR A 9 27.176 19.856 24.523 1.00 0.00 N ATOM 132 CA TYR A 9 25.891 20.447 24.740 1.00 0.00 C ATOM 133 C TYR A 9 24.811 19.482 24.393 1.00 0.00 C ATOM 134 O TYR A 9 24.095 18.950 25.241 1.00 0.00 O ATOM 135 CB TYR A 9 25.788 21.755 23.939 1.00 0.00 C ATOM 136 CG TYR A 9 24.967 22.752 24.684 1.00 0.00 C ATOM 137 CD1 TYR A 9 23.598 22.637 24.748 1.00 0.00 C ATOM 138 CD2 TYR A 9 25.593 23.776 25.354 1.00 0.00 C ATOM 139 CE1 TYR A 9 22.862 23.557 25.456 1.00 0.00 C ATOM 140 CE2 TYR A 9 24.861 24.697 26.066 1.00 0.00 C ATOM 141 CZ TYR A 9 23.489 24.599 26.096 1.00 0.00 C ATOM 142 OH TYR A 9 22.727 25.562 26.791 1.00 0.00 O ATOM 0 H TYR A 9 27.536 19.933 23.572 1.00 0.00 H new ATOM 0 HA TYR A 9 25.768 20.692 25.795 1.00 0.00 H new ATOM 0 HB2 TYR A 9 26.784 22.157 23.756 1.00 0.00 H new ATOM 0 HB3 TYR A 9 25.340 21.559 22.965 1.00 0.00 H new ATOM 0 HD1 TYR A 9 23.101 21.823 24.241 1.00 0.00 H new ATOM 0 HD2 TYR A 9 26.669 23.858 25.321 1.00 0.00 H new ATOM 0 HE1 TYR A 9 21.788 23.461 25.509 1.00 0.00 H new ATOM 0 HE2 TYR A 9 25.360 25.493 26.599 1.00 0.00 H new ATOM 0 HH TYR A 9 23.326 26.229 27.187 1.00 0.00 H new ATOM 152 N ARG A 10 24.716 19.222 23.077 1.00 0.00 N ATOM 153 CA ARG A 10 24.076 18.098 22.466 1.00 0.00 C ATOM 154 C ARG A 10 24.258 18.329 21.005 1.00 0.00 C ATOM 155 O ARG A 10 24.596 19.428 20.568 1.00 0.00 O ATOM 156 CB ARG A 10 22.653 17.659 22.852 1.00 0.00 C ATOM 157 CG ARG A 10 21.586 18.758 22.853 1.00 0.00 C ATOM 158 CD ARG A 10 20.538 18.551 23.947 1.00 0.00 C ATOM 159 NE ARG A 10 21.287 18.642 25.232 1.00 0.00 N ATOM 160 CZ ARG A 10 20.805 18.180 26.422 1.00 0.00 C ATOM 161 NH1 ARG A 10 19.488 17.859 26.587 1.00 0.00 N ATOM 162 NH2 ARG A 10 21.652 18.064 27.486 1.00 0.00 N ATOM 0 H ARG A 10 25.121 19.851 22.384 1.00 0.00 H new ATOM 0 HA ARG A 10 24.558 17.210 22.876 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.337 16.875 22.164 1.00 0.00 H new ATOM 0 HB3 ARG A 10 22.689 17.215 23.847 1.00 0.00 H new ATOM 0 HG2 ARG A 10 22.066 19.727 22.992 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.093 18.783 21.881 1.00 0.00 H new ATOM 0 HD2 ARG A 10 19.757 19.310 23.892 1.00 0.00 H new ATOM 0 HD3 ARG A 10 20.049 17.582 23.845 1.00 0.00 H new ATOM 0 HE ARG A 10 22.211 19.074 25.221 1.00 0.00 H new ATOM 0 HH11 ARG A 10 18.837 17.962 25.809 1.00 0.00 H new ATOM 0 HH12 ARG A 10 19.156 17.516 27.488 1.00 0.00 H new ATOM 0 HH21 ARG A 10 22.634 18.322 27.387 1.00 0.00 H new ATOM 0 HH22 ARG A 10 21.303 17.720 28.381 1.00 0.00 H new ATOM 176 N CYS A 11 24.103 17.268 20.193 1.00 0.00 N ATOM 177 CA CYS A 11 23.897 17.344 18.781 1.00 0.00 C ATOM 178 C CYS A 11 22.588 17.969 18.439 1.00 0.00 C ATOM 179 O CYS A 11 21.592 17.728 19.119 1.00 0.00 O ATOM 180 CB CYS A 11 23.885 15.930 18.176 1.00 0.00 C ATOM 181 SG CYS A 11 25.319 14.947 18.703 1.00 0.00 S ATOM 0 H CYS A 11 24.123 16.309 20.540 1.00 0.00 H new ATOM 0 HA CYS A 11 24.710 17.950 18.381 1.00 0.00 H new ATOM 0 HB2 CYS A 11 22.968 15.419 18.470 1.00 0.00 H new ATOM 0 HB3 CYS A 11 23.876 16.002 17.088 1.00 0.00 H new ATOM 186 N CYS A 12 22.500 18.805 17.388 1.00 0.00 N ATOM 187 CA CYS A 12 21.233 19.318 16.969 1.00 0.00 C ATOM 188 C CYS A 12 20.415 18.343 16.194 1.00 0.00 C ATOM 189 O CYS A 12 19.521 17.712 16.756 1.00 0.00 O ATOM 190 CB CYS A 12 21.366 20.639 16.193 1.00 0.00 C ATOM 191 SG CYS A 12 21.958 22.002 17.239 1.00 0.00 S ATOM 0 H CYS A 12 23.296 19.122 16.835 1.00 0.00 H new ATOM 0 HA CYS A 12 20.696 19.513 17.897 1.00 0.00 H new ATOM 0 HB2 CYS A 12 22.054 20.499 15.359 1.00 0.00 H new ATOM 0 HB3 CYS A 12 20.399 20.906 15.767 1.00 0.00 H new ATOM 196 N SER A 13 20.667 18.165 14.886 1.00 0.00 N ATOM 197 CA SER A 13 19.956 17.240 14.059 1.00 0.00 C ATOM 198 C SER A 13 20.898 16.198 13.560 1.00 0.00 C ATOM 199 O SER A 13 20.772 15.661 12.461 1.00 0.00 O ATOM 200 CB SER A 13 19.260 17.946 12.884 1.00 0.00 C ATOM 201 OG SER A 13 18.168 17.197 12.371 1.00 0.00 O ATOM 0 H SER A 13 21.390 18.682 14.386 1.00 0.00 H new ATOM 0 HA SER A 13 19.176 16.771 14.659 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.905 18.924 13.210 1.00 0.00 H new ATOM 0 HB3 SER A 13 19.984 18.119 12.088 1.00 0.00 H new ATOM 0 HG SER A 13 17.757 17.686 11.628 1.00 0.00 H new ATOM 207 N GLY A 14 21.939 15.887 14.351 1.00 0.00 N ATOM 208 CA GLY A 14 23.005 15.011 13.973 1.00 0.00 C ATOM 209 C GLY A 14 23.978 15.792 13.159 1.00 0.00 C ATOM 210 O GLY A 14 24.242 15.483 11.999 1.00 0.00 O ATOM 0 H GLY A 14 22.043 16.261 15.294 1.00 0.00 H new ATOM 0 HA2 GLY A 14 23.492 14.600 14.857 1.00 0.00 H new ATOM 0 HA3 GLY A 14 22.620 14.167 13.400 1.00 0.00 H new ATOM 214 N GLY A 15 24.485 16.887 13.755 1.00 0.00 N ATOM 215 CA GLY A 15 25.130 17.935 13.026 1.00 0.00 C ATOM 216 C GLY A 15 25.273 19.086 13.963 1.00 0.00 C ATOM 217 O GLY A 15 24.304 19.718 14.379 1.00 0.00 O ATOM 0 H GLY A 15 24.446 17.047 14.762 1.00 0.00 H new ATOM 0 HA2 GLY A 15 26.104 17.610 12.662 1.00 0.00 H new ATOM 0 HA3 GLY A 15 24.542 18.218 12.153 1.00 0.00 H new ATOM 221 N CYS A 16 26.526 19.337 14.385 1.00 0.00 N ATOM 222 CA CYS A 16 26.945 20.542 15.031 1.00 0.00 C ATOM 223 C CYS A 16 27.515 21.546 14.090 1.00 0.00 C ATOM 224 O CYS A 16 28.012 21.229 13.010 1.00 0.00 O ATOM 225 CB CYS A 16 28.099 20.300 16.017 1.00 0.00 C ATOM 226 SG CYS A 16 27.682 19.246 17.436 1.00 0.00 S ATOM 0 H CYS A 16 27.285 18.665 14.269 1.00 0.00 H new ATOM 0 HA CYS A 16 26.033 20.896 15.511 1.00 0.00 H new ATOM 0 HB2 CYS A 16 28.930 19.846 15.477 1.00 0.00 H new ATOM 0 HB3 CYS A 16 28.449 21.263 16.388 1.00 0.00 H new ATOM 231 N SER A 17 27.549 22.813 14.540 1.00 0.00 N ATOM 232 CA SER A 17 28.326 23.860 13.953 1.00 0.00 C ATOM 233 C SER A 17 29.690 23.893 14.554 1.00 0.00 C ATOM 234 O SER A 17 30.696 24.028 13.862 1.00 0.00 O ATOM 235 CB SER A 17 27.702 25.248 14.170 1.00 0.00 C ATOM 236 OG SER A 17 26.345 25.260 13.750 1.00 0.00 O ATOM 0 H SER A 17 27.010 23.121 15.350 1.00 0.00 H new ATOM 0 HA SER A 17 28.365 23.644 12.885 1.00 0.00 H new ATOM 0 HB2 SER A 17 27.764 25.519 15.224 1.00 0.00 H new ATOM 0 HB3 SER A 17 28.266 25.997 13.614 1.00 0.00 H new ATOM 0 HG SER A 17 25.965 26.151 13.898 1.00 0.00 H new ATOM 242 N SER A 18 29.774 23.785 15.893 1.00 0.00 N ATOM 243 CA SER A 18 30.943 24.155 16.629 1.00 0.00 C ATOM 244 C SER A 18 31.971 23.085 16.754 1.00 0.00 C ATOM 245 O SER A 18 33.113 23.256 16.331 1.00 0.00 O ATOM 246 CB SER A 18 30.556 24.636 18.038 1.00 0.00 C ATOM 247 OG SER A 18 31.620 25.323 18.680 1.00 0.00 O ATOM 0 H SER A 18 29.014 23.433 16.476 1.00 0.00 H new ATOM 0 HA SER A 18 31.399 24.955 16.045 1.00 0.00 H new ATOM 0 HB2 SER A 18 29.689 25.293 17.971 1.00 0.00 H new ATOM 0 HB3 SER A 18 30.260 23.780 18.644 1.00 0.00 H new ATOM 0 HG SER A 18 31.332 25.613 19.571 1.00 0.00 H new ATOM 253 N GLY A 19 31.612 21.928 17.339 1.00 0.00 N ATOM 254 CA GLY A 19 32.545 20.878 17.609 1.00 0.00 C ATOM 255 C GLY A 19 32.363 19.693 16.723 1.00 0.00 C ATOM 256 O GLY A 19 32.640 19.730 15.526 1.00 0.00 O ATOM 0 H GLY A 19 30.657 21.718 17.630 1.00 0.00 H new ATOM 0 HA2 GLY A 19 33.559 21.261 17.490 1.00 0.00 H new ATOM 0 HA3 GLY A 19 32.442 20.567 18.648 1.00 0.00 H new ATOM 260 N LYS A 20 31.863 18.588 17.303 1.00 0.00 N ATOM 261 CA LYS A 20 31.662 17.377 16.571 1.00 0.00 C ATOM 262 C LYS A 20 30.876 16.444 17.427 1.00 0.00 C ATOM 263 O LYS A 20 31.376 15.763 18.319 1.00 0.00 O ATOM 264 CB LYS A 20 32.928 16.660 16.071 1.00 0.00 C ATOM 265 CG LYS A 20 32.577 15.418 15.249 1.00 0.00 C ATOM 266 CD LYS A 20 33.743 14.830 14.452 1.00 0.00 C ATOM 267 CE LYS A 20 33.382 13.546 13.702 1.00 0.00 C ATOM 268 NZ LYS A 20 32.200 13.760 12.840 1.00 0.00 N ATOM 0 H LYS A 20 31.596 18.534 18.286 1.00 0.00 H new ATOM 0 HA LYS A 20 31.140 17.670 15.660 1.00 0.00 H new ATOM 0 HB2 LYS A 20 33.520 17.345 15.464 1.00 0.00 H new ATOM 0 HB3 LYS A 20 33.546 16.373 16.922 1.00 0.00 H new ATOM 0 HG2 LYS A 20 32.190 14.652 15.921 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.773 15.671 14.558 1.00 0.00 H new ATOM 0 HD2 LYS A 20 34.095 15.573 13.736 1.00 0.00 H new ATOM 0 HD3 LYS A 20 34.570 14.625 15.131 1.00 0.00 H new ATOM 0 HE2 LYS A 20 34.228 13.223 13.095 1.00 0.00 H new ATOM 0 HE3 LYS A 20 33.179 12.747 14.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.072 12.938 12.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.354 13.879 13.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.341 14.614 12.263 1.00 0.00 H new ATOM 282 N CYS A 21 29.553 16.434 17.189 1.00 0.00 N ATOM 283 CA CYS A 21 28.558 15.534 17.689 1.00 0.00 C ATOM 284 C CYS A 21 29.047 14.135 17.837 1.00 0.00 C ATOM 285 O CYS A 21 29.338 13.456 16.853 1.00 0.00 O ATOM 286 CB CYS A 21 27.391 15.534 16.688 1.00 0.00 C ATOM 287 SG CYS A 21 26.080 14.303 16.937 1.00 0.00 S ATOM 0 H CYS A 21 29.136 17.136 16.578 1.00 0.00 H new ATOM 0 HA CYS A 21 28.267 15.876 18.682 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.933 16.523 16.704 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.803 15.390 15.689 1.00 0.00 H new ATOM 292 N VAL A 22 29.163 13.663 19.091 1.00 0.00 N ATOM 293 CA VAL A 22 29.824 12.423 19.354 1.00 0.00 C ATOM 294 C VAL A 22 28.971 11.249 19.011 1.00 0.00 C ATOM 295 O VAL A 22 29.443 10.150 18.724 1.00 0.00 O ATOM 296 CB VAL A 22 30.315 12.345 20.769 1.00 0.00 C ATOM 297 CG1 VAL A 22 29.239 11.930 21.786 1.00 0.00 C ATOM 298 CG2 VAL A 22 31.530 11.403 20.818 1.00 0.00 C ATOM 0 H VAL A 22 28.801 14.137 19.919 1.00 0.00 H new ATOM 0 HA VAL A 22 30.696 12.388 18.701 1.00 0.00 H new ATOM 0 HB VAL A 22 30.603 13.352 21.072 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.675 11.897 22.784 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.424 12.654 21.769 1.00 0.00 H new ATOM 0 HG13 VAL A 22 28.854 10.944 21.526 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.898 11.337 21.842 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.236 10.412 20.473 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.318 11.792 20.174 1.00 0.00 H new ATOM 308 N ASN A 23 27.656 11.530 19.028 1.00 0.00 N ATOM 309 CA ASN A 23 26.512 10.715 18.759 1.00 0.00 C ATOM 310 C ASN A 23 25.402 11.454 19.424 1.00 0.00 C ATOM 311 O ASN A 23 24.325 11.653 18.863 1.00 0.00 O ATOM 312 CB ASN A 23 26.598 9.273 19.286 1.00 0.00 C ATOM 313 CG ASN A 23 25.548 8.389 18.629 1.00 0.00 C ATOM 314 OD1 ASN A 23 24.864 8.766 17.678 1.00 0.00 O ATOM 315 ND2 ASN A 23 25.441 7.135 19.144 1.00 0.00 N ATOM 0 H ASN A 23 27.357 12.475 19.268 1.00 0.00 H new ATOM 0 HA ASN A 23 26.390 10.574 17.685 1.00 0.00 H new ATOM 0 HB2 ASN A 23 27.592 8.870 19.091 1.00 0.00 H new ATOM 0 HB3 ASN A 23 26.458 9.268 20.367 1.00 0.00 H new ATOM 0 HD21 ASN A 23 24.778 6.473 18.741 1.00 0.00 H new ATOM 0 HD22 ASN A 23 26.024 6.856 19.933 1.00 0.00 H new ATOM 322 N GLY A 24 25.664 11.925 20.656 1.00 0.00 N ATOM 323 CA GLY A 24 24.691 12.513 21.524 1.00 0.00 C ATOM 324 C GLY A 24 24.982 13.939 21.840 1.00 0.00 C ATOM 325 O GLY A 24 24.087 14.778 21.921 1.00 0.00 O ATOM 0 H GLY A 24 26.597 11.895 21.066 1.00 0.00 H new ATOM 0 HA2 GLY A 24 23.707 12.443 21.059 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.647 11.942 22.452 1.00 0.00 H new ATOM 329 N ALA A 25 26.265 14.306 22.016 1.00 0.00 N ATOM 330 CA ALA A 25 26.651 15.621 22.422 1.00 0.00 C ATOM 331 C ALA A 25 27.889 16.018 21.694 1.00 0.00 C ATOM 332 O ALA A 25 28.724 15.206 21.303 1.00 0.00 O ATOM 333 CB ALA A 25 26.828 15.769 23.943 1.00 0.00 C ATOM 0 H ALA A 25 27.052 13.673 21.872 1.00 0.00 H new ATOM 0 HA ALA A 25 25.835 16.294 22.161 1.00 0.00 H new ATOM 0 HB1 ALA A 25 27.121 16.792 24.177 1.00 0.00 H new ATOM 0 HB2 ALA A 25 25.888 15.537 24.443 1.00 0.00 H new ATOM 0 HB3 ALA A 25 27.601 15.082 24.288 1.00 0.00 H new ATOM 339 N CYS A 26 27.955 17.328 21.395 1.00 0.00 N ATOM 340 CA CYS A 26 29.004 17.926 20.627 1.00 0.00 C ATOM 341 C CYS A 26 30.348 17.924 21.270 1.00 0.00 C ATOM 342 O CYS A 26 30.612 18.635 22.238 1.00 0.00 O ATOM 343 CB CYS A 26 28.587 19.367 20.290 1.00 0.00 C ATOM 344 SG CYS A 26 29.201 19.834 18.647 1.00 0.00 S ATOM 0 H CYS A 26 27.249 17.998 21.701 1.00 0.00 H new ATOM 0 HA CYS A 26 29.126 17.310 19.736 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.501 19.454 20.318 1.00 0.00 H new ATOM 0 HB3 CYS A 26 28.981 20.052 21.041 1.00 0.00 H new ATOM 349 N ASP A 27 31.236 17.095 20.696 1.00 0.00 N ATOM 350 CA ASP A 27 32.552 16.822 21.188 1.00 0.00 C ATOM 351 C ASP A 27 33.554 17.699 20.522 1.00 0.00 C ATOM 352 O ASP A 27 34.242 17.379 19.553 1.00 0.00 O ATOM 353 CB ASP A 27 32.898 15.324 21.177 1.00 0.00 C ATOM 354 CG ASP A 27 33.814 14.954 22.334 1.00 0.00 C ATOM 355 OD1 ASP A 27 33.504 15.357 23.486 1.00 0.00 O ATOM 356 OD2 ASP A 27 34.827 14.229 22.139 1.00 0.00 O ATOM 0 H ASP A 27 31.024 16.585 19.838 1.00 0.00 H new ATOM 0 HA ASP A 27 32.580 17.080 22.247 1.00 0.00 H new ATOM 0 HB2 ASP A 27 31.981 14.737 21.236 1.00 0.00 H new ATOM 0 HB3 ASP A 27 33.380 15.068 20.234 1.00 0.00 H new ATOM 361 N CYS A 28 33.651 18.904 21.113 1.00 0.00 N ATOM 362 CA CYS A 28 34.614 19.931 20.860 1.00 0.00 C ATOM 363 C CYS A 28 35.975 19.550 21.333 1.00 0.00 C ATOM 364 O CYS A 28 36.976 20.127 20.911 1.00 0.00 O ATOM 365 CB CYS A 28 34.233 21.253 21.547 1.00 0.00 C ATOM 366 SG CYS A 28 32.678 21.921 20.888 1.00 0.00 S ATOM 0 H CYS A 28 32.990 19.184 21.838 1.00 0.00 H new ATOM 0 HA CYS A 28 34.623 20.062 19.778 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.135 21.091 22.620 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.032 21.981 21.406 1.00 0.00 H new ATOM 371 N SER A 29 36.026 18.564 22.245 1.00 0.00 N ATOM 372 CA SER A 29 37.195 17.939 22.782 1.00 0.00 C ATOM 373 C SER A 29 38.297 17.679 21.766 1.00 0.00 C ATOM 374 O SER A 29 39.433 18.190 21.951 1.00 0.00 O ATOM 375 CB SER A 29 36.879 16.583 23.435 1.00 0.00 C ATOM 376 OG SER A 29 37.920 16.078 24.256 1.00 0.00 O ATOM 377 OXT SER A 29 38.058 16.921 20.788 1.00 0.00 O ATOM 0 H SER A 29 35.172 18.170 22.641 1.00 0.00 H new ATOM 0 HA SER A 29 37.548 18.666 23.513 1.00 0.00 H new ATOM 0 HB2 SER A 29 35.974 16.683 24.035 1.00 0.00 H new ATOM 0 HB3 SER A 29 36.664 15.856 22.652 1.00 0.00 H new ATOM 0 HG SER A 29 37.648 15.217 24.637 1.00 0.00 H new