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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N CYS A 4 21.826 23.230 22.488 1.00 0.00 N ATOM 62 CA CYS A 4 22.535 22.475 21.504 1.00 0.00 C ATOM 63 C CYS A 4 23.317 23.235 20.487 1.00 0.00 C ATOM 64 O CYS A 4 23.285 24.457 20.351 1.00 0.00 O ATOM 65 CB CYS A 4 21.707 21.334 20.886 1.00 0.00 C ATOM 66 SG CYS A 4 20.411 21.795 19.701 1.00 0.00 S ATOM 0 HA CYS A 4 23.318 22.019 22.110 1.00 0.00 H new ATOM 0 HB2 CYS A 4 22.394 20.651 20.386 1.00 0.00 H new ATOM 0 HB3 CYS A 4 21.239 20.778 21.698 1.00 0.00 H new ATOM 71 N GLY A 5 24.154 22.485 19.751 1.00 0.00 N ATOM 72 CA GLY A 5 24.857 23.013 18.621 1.00 0.00 C ATOM 73 C GLY A 5 26.081 23.768 19.011 1.00 0.00 C ATOM 74 O GLY A 5 26.676 24.441 18.171 1.00 0.00 O ATOM 0 H GLY A 5 24.347 21.501 19.940 1.00 0.00 H new ATOM 0 HA2 GLY A 5 25.135 22.195 17.956 1.00 0.00 H new ATOM 0 HA3 GLY A 5 24.193 23.670 18.059 1.00 0.00 H new ATOM 78 N LEU A 6 26.529 23.664 20.275 1.00 0.00 N ATOM 79 CA LEU A 6 27.735 24.284 20.726 1.00 0.00 C ATOM 80 C LEU A 6 28.751 23.228 20.996 1.00 0.00 C ATOM 81 O LEU A 6 29.193 22.526 20.086 1.00 0.00 O ATOM 82 CB LEU A 6 27.494 25.211 21.930 1.00 0.00 C ATOM 83 CG LEU A 6 26.464 26.304 21.593 1.00 0.00 C ATOM 84 CD1 LEU A 6 26.068 27.101 22.846 1.00 0.00 C ATOM 85 CD2 LEU A 6 26.957 27.267 20.501 1.00 0.00 C ATOM 0 H LEU A 6 26.042 23.137 21.000 1.00 0.00 H new ATOM 0 HA LEU A 6 28.120 24.937 19.943 1.00 0.00 H new ATOM 0 HB2 LEU A 6 27.142 24.625 22.779 1.00 0.00 H new ATOM 0 HB3 LEU A 6 28.434 25.674 22.230 1.00 0.00 H new ATOM 0 HG LEU A 6 25.588 25.784 21.206 1.00 0.00 H new ATOM 0 HD11 LEU A 6 25.339 27.865 22.576 1.00 0.00 H new ATOM 0 HD12 LEU A 6 25.631 26.427 23.583 1.00 0.00 H new ATOM 0 HD13 LEU A 6 26.953 27.576 23.269 1.00 0.00 H new ATOM 0 HD21 LEU A 6 26.191 28.017 20.304 1.00 0.00 H new ATOM 0 HD22 LEU A 6 27.870 27.760 20.836 1.00 0.00 H new ATOM 0 HD23 LEU A 6 27.161 26.708 19.588 1.00 0.00 H new ATOM 97 N CYS A 7 29.130 23.073 22.277 1.00 0.00 N ATOM 98 CA CYS A 7 30.161 22.157 22.656 1.00 0.00 C ATOM 99 C CYS A 7 29.859 21.482 23.950 1.00 0.00 C ATOM 100 O CYS A 7 29.488 22.099 24.947 1.00 0.00 O ATOM 101 CB CYS A 7 31.535 22.827 22.825 1.00 0.00 C ATOM 102 SG CYS A 7 32.261 23.339 21.241 1.00 0.00 S ATOM 0 H CYS A 7 28.719 23.587 23.056 1.00 0.00 H new ATOM 0 HA CYS A 7 30.196 21.440 21.836 1.00 0.00 H new ATOM 0 HB2 CYS A 7 31.433 23.698 23.472 1.00 0.00 H new ATOM 0 HB3 CYS A 7 32.213 22.136 23.325 1.00 0.00 H new ATOM 107 N ARG A 8 29.951 20.141 23.929 1.00 0.00 N ATOM 108 CA ARG A 8 29.513 19.232 24.943 1.00 0.00 C ATOM 109 C ARG A 8 28.040 19.340 25.145 1.00 0.00 C ATOM 110 O ARG A 8 27.479 18.889 26.143 1.00 0.00 O ATOM 111 CB ARG A 8 30.297 19.406 26.253 1.00 0.00 C ATOM 112 CG ARG A 8 30.387 18.157 27.133 1.00 0.00 C ATOM 113 CD ARG A 8 30.561 18.436 28.627 1.00 0.00 C ATOM 114 NE ARG A 8 31.757 19.300 28.841 1.00 0.00 N ATOM 115 CZ ARG A 8 32.122 19.754 30.075 1.00 0.00 C ATOM 116 NH1 ARG A 8 31.451 19.366 31.200 1.00 0.00 N ATOM 117 NH2 ARG A 8 33.161 20.628 30.207 1.00 0.00 N ATOM 0 H ARG A 8 30.367 19.653 23.136 1.00 0.00 H new ATOM 0 HA ARG A 8 29.725 18.220 24.599 1.00 0.00 H new ATOM 0 HB2 ARG A 8 31.308 19.733 26.011 1.00 0.00 H new ATOM 0 HB3 ARG A 8 29.833 20.205 26.831 1.00 0.00 H new ATOM 0 HG2 ARG A 8 29.483 17.564 26.991 1.00 0.00 H new ATOM 0 HG3 ARG A 8 31.224 17.549 26.791 1.00 0.00 H new ATOM 0 HD2 ARG A 8 29.671 18.926 29.021 1.00 0.00 H new ATOM 0 HD3 ARG A 8 30.676 17.498 29.171 1.00 0.00 H new ATOM 0 HE ARG A 8 32.324 19.562 28.034 1.00 0.00 H new ATOM 0 HH11 ARG A 8 30.661 18.725 31.127 1.00 0.00 H new ATOM 0 HH12 ARG A 8 31.740 19.717 32.113 1.00 0.00 H new ATOM 0 HH21 ARG A 8 33.669 20.945 29.381 1.00 0.00 H new ATOM 0 HH22 ARG A 8 33.430 20.965 31.132 1.00 0.00 H new ATOM 131 N TYR A 9 27.332 19.986 24.200 1.00 0.00 N ATOM 132 CA TYR A 9 26.086 20.594 24.549 1.00 0.00 C ATOM 133 C TYR A 9 24.967 19.669 24.216 1.00 0.00 C ATOM 134 O TYR A 9 24.393 19.009 25.081 1.00 0.00 O ATOM 135 CB TYR A 9 25.972 21.983 23.901 1.00 0.00 C ATOM 136 CG TYR A 9 25.196 22.935 24.746 1.00 0.00 C ATOM 137 CD1 TYR A 9 23.899 22.659 25.110 1.00 0.00 C ATOM 138 CD2 TYR A 9 25.780 24.088 25.215 1.00 0.00 C ATOM 139 CE1 TYR A 9 23.205 23.503 25.943 1.00 0.00 C ATOM 140 CE2 TYR A 9 25.080 24.971 26.004 1.00 0.00 C ATOM 141 CZ TYR A 9 23.787 24.675 26.365 1.00 0.00 C ATOM 142 OH TYR A 9 23.020 25.571 27.139 1.00 0.00 O ATOM 0 H TYR A 9 27.611 20.086 23.224 1.00 0.00 H new ATOM 0 HA TYR A 9 26.030 20.766 25.624 1.00 0.00 H new ATOM 0 HB2 TYR A 9 26.970 22.384 23.727 1.00 0.00 H new ATOM 0 HB3 TYR A 9 25.492 21.890 22.927 1.00 0.00 H new ATOM 0 HD1 TYR A 9 23.419 21.767 24.736 1.00 0.00 H new ATOM 0 HD2 TYR A 9 26.807 24.304 24.959 1.00 0.00 H new ATOM 0 HE1 TYR A 9 22.206 23.247 26.265 1.00 0.00 H new ATOM 0 HE2 TYR A 9 25.542 25.889 26.337 1.00 0.00 H new ATOM 0 HH TYR A 9 23.563 26.355 27.365 1.00 0.00 H new ATOM 152 N ARG A 10 24.672 19.553 22.909 1.00 0.00 N ATOM 153 CA ARG A 10 24.123 18.384 22.292 1.00 0.00 C ATOM 154 C ARG A 10 24.533 18.623 20.879 1.00 0.00 C ATOM 155 O ARG A 10 25.024 19.698 20.536 1.00 0.00 O ATOM 156 CB ARG A 10 22.626 18.032 22.259 1.00 0.00 C ATOM 157 CG ARG A 10 21.890 17.948 23.598 1.00 0.00 C ATOM 158 CD ARG A 10 20.423 17.540 23.446 1.00 0.00 C ATOM 159 NE ARG A 10 20.395 16.158 22.890 1.00 0.00 N ATOM 160 CZ ARG A 10 19.834 15.799 21.699 1.00 0.00 C ATOM 161 NH1 ARG A 10 19.003 16.610 20.980 1.00 0.00 N ATOM 162 NH2 ARG A 10 20.082 14.542 21.225 1.00 0.00 N ATOM 0 H ARG A 10 24.824 20.314 22.248 1.00 0.00 H new ATOM 0 HA ARG A 10 24.475 17.547 22.894 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.119 18.775 21.643 1.00 0.00 H new ATOM 0 HB3 ARG A 10 22.517 17.072 21.755 1.00 0.00 H new ATOM 0 HG2 ARG A 10 22.397 17.229 24.241 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.943 18.915 24.097 1.00 0.00 H new ATOM 0 HD2 ARG A 10 19.914 17.576 24.409 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.900 18.230 22.783 1.00 0.00 H new ATOM 0 HE ARG A 10 20.830 15.421 23.444 1.00 0.00 H new ATOM 0 HH11 ARG A 10 18.772 17.540 21.328 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.614 16.285 20.095 1.00 0.00 H new ATOM 0 HH21 ARG A 10 20.672 13.903 21.758 1.00 0.00 H new ATOM 0 HH22 ARG A 10 19.678 14.243 20.338 1.00 0.00 H new ATOM 176 N CYS A 11 24.314 17.627 20.003 1.00 0.00 N ATOM 177 CA CYS A 11 24.164 17.779 18.589 1.00 0.00 C ATOM 178 C CYS A 11 22.752 18.184 18.341 1.00 0.00 C ATOM 179 O CYS A 11 21.845 17.577 18.910 1.00 0.00 O ATOM 180 CB CYS A 11 24.445 16.451 17.866 1.00 0.00 C ATOM 181 SG CYS A 11 25.648 15.440 18.776 1.00 0.00 S ATOM 0 H CYS A 11 24.237 16.655 20.301 1.00 0.00 H new ATOM 0 HA CYS A 11 24.867 18.522 18.214 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.515 15.895 17.750 1.00 0.00 H new ATOM 0 HB3 CYS A 11 24.823 16.654 16.864 1.00 0.00 H new ATOM 186 N CYS A 12 22.460 19.176 17.481 1.00 0.00 N ATOM 187 CA CYS A 12 21.089 19.497 17.231 1.00 0.00 C ATOM 188 C CYS A 12 20.500 18.614 16.186 1.00 0.00 C ATOM 189 O CYS A 12 19.541 17.883 16.431 1.00 0.00 O ATOM 190 CB CYS A 12 20.870 20.951 16.780 1.00 0.00 C ATOM 191 SG CYS A 12 21.403 22.206 17.979 1.00 0.00 S ATOM 0 H CYS A 12 23.145 19.738 16.975 1.00 0.00 H new ATOM 0 HA CYS A 12 20.596 19.347 18.192 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.406 21.111 15.844 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.810 21.096 16.570 1.00 0.00 H new ATOM 196 N SER A 13 21.045 18.669 14.956 1.00 0.00 N ATOM 197 CA SER A 13 20.524 17.983 13.816 1.00 0.00 C ATOM 198 C SER A 13 21.243 16.701 13.570 1.00 0.00 C ATOM 199 O SER A 13 21.112 16.064 12.527 1.00 0.00 O ATOM 200 CB SER A 13 20.638 18.851 12.550 1.00 0.00 C ATOM 201 OG SER A 13 19.586 18.589 11.632 1.00 0.00 O ATOM 0 H SER A 13 21.882 19.214 14.749 1.00 0.00 H new ATOM 0 HA SER A 13 19.476 17.774 14.032 1.00 0.00 H new ATOM 0 HB2 SER A 13 20.622 19.904 12.829 1.00 0.00 H new ATOM 0 HB3 SER A 13 21.597 18.664 12.067 1.00 0.00 H new ATOM 0 HG SER A 13 19.691 19.160 10.842 1.00 0.00 H new ATOM 207 N GLY A 14 22.104 16.289 14.516 1.00 0.00 N ATOM 208 CA GLY A 14 23.018 15.203 14.336 1.00 0.00 C ATOM 209 C GLY A 14 24.098 15.614 13.395 1.00 0.00 C ATOM 210 O GLY A 14 24.468 14.901 12.464 1.00 0.00 O ATOM 0 H GLY A 14 22.167 16.725 15.436 1.00 0.00 H new ATOM 0 HA2 GLY A 14 23.447 14.912 15.295 1.00 0.00 H new ATOM 0 HA3 GLY A 14 22.492 14.332 13.945 1.00 0.00 H new ATOM 214 N GLY A 15 24.584 16.852 13.593 1.00 0.00 N ATOM 215 CA GLY A 15 25.354 17.572 12.626 1.00 0.00 C ATOM 216 C GLY A 15 25.588 18.932 13.184 1.00 0.00 C ATOM 217 O GLY A 15 24.788 19.849 13.006 1.00 0.00 O ATOM 0 H GLY A 15 24.436 17.371 14.458 1.00 0.00 H new ATOM 0 HA2 GLY A 15 26.300 17.066 12.432 1.00 0.00 H new ATOM 0 HA3 GLY A 15 24.823 17.631 11.676 1.00 0.00 H new ATOM 221 N CYS A 16 26.691 19.072 13.941 1.00 0.00 N ATOM 222 CA CYS A 16 27.112 20.240 14.651 1.00 0.00 C ATOM 223 C CYS A 16 27.410 21.443 13.824 1.00 0.00 C ATOM 224 O CYS A 16 27.617 21.382 12.614 1.00 0.00 O ATOM 225 CB CYS A 16 28.432 19.930 15.378 1.00 0.00 C ATOM 226 SG CYS A 16 28.188 18.902 16.855 1.00 0.00 S ATOM 0 H CYS A 16 27.344 18.299 14.066 1.00 0.00 H new ATOM 0 HA CYS A 16 26.264 20.474 15.294 1.00 0.00 H new ATOM 0 HB2 CYS A 16 29.109 19.421 14.693 1.00 0.00 H new ATOM 0 HB3 CYS A 16 28.913 20.865 15.665 1.00 0.00 H new ATOM 231 N SER A 17 27.510 22.601 14.501 1.00 0.00 N ATOM 232 CA SER A 17 28.071 23.806 13.972 1.00 0.00 C ATOM 233 C SER A 17 29.548 23.832 14.169 1.00 0.00 C ATOM 234 O SER A 17 30.318 24.181 13.276 1.00 0.00 O ATOM 235 CB SER A 17 27.541 25.071 14.667 1.00 0.00 C ATOM 236 OG SER A 17 26.121 25.108 14.655 1.00 0.00 O ATOM 0 H SER A 17 27.184 22.702 15.462 1.00 0.00 H new ATOM 0 HA SER A 17 27.790 23.808 12.919 1.00 0.00 H new ATOM 0 HB2 SER A 17 27.899 25.101 15.696 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.935 25.956 14.167 1.00 0.00 H new ATOM 0 HG SER A 17 25.811 25.922 15.105 1.00 0.00 H new ATOM 242 N SER A 18 29.991 23.479 15.388 1.00 0.00 N ATOM 243 CA SER A 18 31.295 23.768 15.902 1.00 0.00 C ATOM 244 C SER A 18 32.217 22.599 15.897 1.00 0.00 C ATOM 245 O SER A 18 33.238 22.617 15.212 1.00 0.00 O ATOM 246 CB SER A 18 31.210 24.338 17.330 1.00 0.00 C ATOM 247 OG SER A 18 32.423 24.955 17.732 1.00 0.00 O ATOM 0 H SER A 18 29.410 22.965 16.050 1.00 0.00 H new ATOM 0 HA SER A 18 31.713 24.511 15.222 1.00 0.00 H new ATOM 0 HB2 SER A 18 30.400 25.065 17.382 1.00 0.00 H new ATOM 0 HB3 SER A 18 30.964 23.536 18.026 1.00 0.00 H new ATOM 0 HG SER A 18 32.326 25.305 18.642 1.00 0.00 H new ATOM 253 N GLY A 19 31.917 21.534 16.664 1.00 0.00 N ATOM 254 CA GLY A 19 32.799 20.421 16.823 1.00 0.00 C ATOM 255 C GLY A 19 32.417 19.277 15.948 1.00 0.00 C ATOM 256 O GLY A 19 32.573 19.334 14.730 1.00 0.00 O ATOM 0 H GLY A 19 31.044 21.446 17.184 1.00 0.00 H new ATOM 0 HA2 GLY A 19 33.818 20.730 16.591 1.00 0.00 H new ATOM 0 HA3 GLY A 19 32.792 20.099 17.864 1.00 0.00 H new ATOM 260 N LYS A 20 31.880 18.197 16.546 1.00 0.00 N ATOM 261 CA LYS A 20 31.537 17.007 15.833 1.00 0.00 C ATOM 262 C LYS A 20 30.921 16.098 16.839 1.00 0.00 C ATOM 263 O LYS A 20 31.591 15.539 17.705 1.00 0.00 O ATOM 264 CB LYS A 20 32.689 16.270 15.127 1.00 0.00 C ATOM 265 CG LYS A 20 32.195 15.142 14.218 1.00 0.00 C ATOM 266 CD LYS A 20 33.279 14.472 13.373 1.00 0.00 C ATOM 267 CE LYS A 20 34.031 15.361 12.381 1.00 0.00 C ATOM 268 NZ LYS A 20 33.109 16.063 11.460 1.00 0.00 N ATOM 0 H LYS A 20 31.681 18.151 17.545 1.00 0.00 H new ATOM 0 HA LYS A 20 30.880 17.300 15.015 1.00 0.00 H new ATOM 0 HB2 LYS A 20 33.264 16.983 14.536 1.00 0.00 H new ATOM 0 HB3 LYS A 20 33.366 15.858 15.876 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.715 14.382 14.835 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.431 15.541 13.551 1.00 0.00 H new ATOM 0 HD2 LYS A 20 34.008 14.025 14.049 1.00 0.00 H new ATOM 0 HD3 LYS A 20 32.819 13.656 12.816 1.00 0.00 H new ATOM 0 HE2 LYS A 20 34.625 16.093 12.928 1.00 0.00 H new ATOM 0 HE3 LYS A 20 34.727 14.753 11.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.658 16.655 10.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.560 15.365 10.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.461 16.664 12.009 1.00 0.00 H new ATOM 282 N CYS A 21 29.581 15.982 16.795 1.00 0.00 N ATOM 283 CA CYS A 21 28.716 15.128 17.546 1.00 0.00 C ATOM 284 C CYS A 21 29.292 13.835 18.009 1.00 0.00 C ATOM 285 O CYS A 21 29.734 13.010 17.209 1.00 0.00 O ATOM 286 CB CYS A 21 27.528 14.794 16.629 1.00 0.00 C ATOM 287 SG CYS A 21 26.121 13.985 17.442 1.00 0.00 S ATOM 0 H CYS A 21 29.043 16.561 16.151 1.00 0.00 H new ATOM 0 HA CYS A 21 28.470 15.675 18.456 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.177 15.717 16.166 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.882 14.149 15.825 1.00 0.00 H new ATOM 292 N VAL A 22 29.293 13.606 19.334 1.00 0.00 N ATOM 293 CA VAL A 22 29.847 12.418 19.903 1.00 0.00 C ATOM 294 C VAL A 22 28.941 11.247 19.736 1.00 0.00 C ATOM 295 O VAL A 22 29.348 10.099 19.905 1.00 0.00 O ATOM 296 CB VAL A 22 30.295 12.604 21.323 1.00 0.00 C ATOM 297 CG1 VAL A 22 29.204 12.336 22.373 1.00 0.00 C ATOM 298 CG2 VAL A 22 31.530 11.732 21.604 1.00 0.00 C ATOM 0 H VAL A 22 28.904 14.254 20.019 1.00 0.00 H new ATOM 0 HA VAL A 22 30.752 12.198 19.337 1.00 0.00 H new ATOM 0 HB VAL A 22 30.545 13.660 21.422 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.613 12.494 23.371 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.368 13.017 22.212 1.00 0.00 H new ATOM 0 HG13 VAL A 22 28.856 11.307 22.282 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.848 11.874 22.637 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.280 10.684 21.442 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.339 12.020 20.933 1.00 0.00 H new ATOM 308 N ASN A 23 27.685 11.569 19.380 1.00 0.00 N ATOM 309 CA ASN A 23 26.500 10.810 19.127 1.00 0.00 C ATOM 310 C ASN A 23 25.400 11.441 19.909 1.00 0.00 C ATOM 311 O ASN A 23 24.240 11.449 19.502 1.00 0.00 O ATOM 312 CB ASN A 23 26.600 9.290 19.346 1.00 0.00 C ATOM 313 CG ASN A 23 25.461 8.571 18.637 1.00 0.00 C ATOM 314 OD1 ASN A 23 25.373 8.556 17.412 1.00 0.00 O ATOM 315 ND2 ASN A 23 24.536 7.980 19.440 1.00 0.00 N ATOM 0 H ASN A 23 27.471 12.557 19.247 1.00 0.00 H new ATOM 0 HA ASN A 23 26.303 10.852 18.056 1.00 0.00 H new ATOM 0 HB2 ASN A 23 27.557 8.925 18.972 1.00 0.00 H new ATOM 0 HB3 ASN A 23 26.570 9.068 20.413 1.00 0.00 H new ATOM 0 HD21 ASN A 23 23.734 7.503 19.029 1.00 0.00 H new ATOM 0 HD22 ASN A 23 24.644 8.014 20.454 1.00 0.00 H new ATOM 322 N GLY A 24 25.735 12.042 21.064 1.00 0.00 N ATOM 323 CA GLY A 24 24.801 12.699 21.926 1.00 0.00 C ATOM 324 C GLY A 24 25.000 14.176 21.961 1.00 0.00 C ATOM 325 O GLY A 24 24.064 14.973 21.943 1.00 0.00 O ATOM 0 H GLY A 24 26.693 12.072 21.412 1.00 0.00 H new ATOM 0 HA2 GLY A 24 23.787 12.480 21.592 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.898 12.298 22.935 1.00 0.00 H new ATOM 329 N ALA A 25 26.268 14.621 22.006 1.00 0.00 N ATOM 330 CA ALA A 25 26.640 15.982 22.247 1.00 0.00 C ATOM 331 C ALA A 25 27.900 16.246 21.497 1.00 0.00 C ATOM 332 O ALA A 25 28.742 15.376 21.280 1.00 0.00 O ATOM 333 CB ALA A 25 26.805 16.277 23.747 1.00 0.00 C ATOM 0 H ALA A 25 27.070 14.006 21.868 1.00 0.00 H new ATOM 0 HA ALA A 25 25.849 16.646 21.900 1.00 0.00 H new ATOM 0 HB1 ALA A 25 27.088 17.321 23.884 1.00 0.00 H new ATOM 0 HB2 ALA A 25 25.863 16.086 24.261 1.00 0.00 H new ATOM 0 HB3 ALA A 25 27.582 15.634 24.161 1.00 0.00 H new ATOM 339 N CYS A 26 28.022 17.488 20.996 1.00 0.00 N ATOM 340 CA CYS A 26 29.099 17.933 20.166 1.00 0.00 C ATOM 341 C CYS A 26 30.458 17.879 20.775 1.00 0.00 C ATOM 342 O CYS A 26 30.767 18.594 21.725 1.00 0.00 O ATOM 343 CB CYS A 26 28.794 19.378 19.739 1.00 0.00 C ATOM 344 SG CYS A 26 29.545 19.721 18.121 1.00 0.00 S ATOM 0 H CYS A 26 27.335 18.219 21.179 1.00 0.00 H new ATOM 0 HA CYS A 26 29.145 17.236 19.329 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.716 19.531 19.688 1.00 0.00 H new ATOM 0 HB3 CYS A 26 29.180 20.075 20.483 1.00 0.00 H new ATOM 349 N ASP A 27 31.306 17.006 20.200 1.00 0.00 N ATOM 350 CA ASP A 27 32.582 16.608 20.706 1.00 0.00 C ATOM 351 C ASP A 27 33.643 17.577 20.316 1.00 0.00 C ATOM 352 O ASP A 27 34.415 17.412 19.372 1.00 0.00 O ATOM 353 CB ASP A 27 32.926 15.172 20.272 1.00 0.00 C ATOM 354 CG ASP A 27 33.936 14.518 21.206 1.00 0.00 C ATOM 355 OD1 ASP A 27 33.663 14.444 22.433 1.00 0.00 O ATOM 356 OD2 ASP A 27 34.997 14.053 20.709 1.00 0.00 O ATOM 0 H ASP A 27 31.081 16.546 19.318 1.00 0.00 H new ATOM 0 HA ASP A 27 32.529 16.613 21.795 1.00 0.00 H new ATOM 0 HB2 ASP A 27 32.015 14.573 20.247 1.00 0.00 H new ATOM 0 HB3 ASP A 27 33.326 15.186 19.258 1.00 0.00 H new ATOM 361 N CYS A 28 33.680 18.668 21.103 1.00 0.00 N ATOM 362 CA CYS A 28 34.706 19.664 21.113 1.00 0.00 C ATOM 363 C CYS A 28 35.765 19.351 22.113 1.00 0.00 C ATOM 364 O CYS A 28 36.820 19.983 22.131 1.00 0.00 O ATOM 365 CB CYS A 28 34.155 21.061 21.448 1.00 0.00 C ATOM 366 SG CYS A 28 32.734 21.541 20.426 1.00 0.00 S ATOM 0 H CYS A 28 32.942 18.866 21.778 1.00 0.00 H new ATOM 0 HA CYS A 28 35.123 19.662 20.106 1.00 0.00 H new ATOM 0 HB2 CYS A 28 33.863 21.086 22.498 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.949 21.797 21.321 1.00 0.00 H new ATOM 371 N SER A 29 35.466 18.385 23.000 1.00 0.00 N ATOM 372 CA SER A 29 36.215 17.749 24.039 1.00 0.00 C ATOM 373 C SER A 29 37.703 18.033 24.176 1.00 0.00 C ATOM 374 O SER A 29 38.092 18.686 25.182 1.00 0.00 O ATOM 375 CB SER A 29 35.980 16.231 23.947 1.00 0.00 C ATOM 376 OG SER A 29 36.303 15.512 25.128 1.00 0.00 O ATOM 377 OXT SER A 29 38.512 17.597 23.313 1.00 0.00 O ATOM 0 H SER A 29 34.528 17.985 22.975 1.00 0.00 H new ATOM 0 HA SER A 29 35.822 18.211 24.945 1.00 0.00 H new ATOM 0 HB2 SER A 29 34.933 16.052 23.703 1.00 0.00 H new ATOM 0 HB3 SER A 29 36.571 15.834 23.122 1.00 0.00 H new ATOM 0 HG SER A 29 36.125 14.558 24.989 1.00 0.00 H new