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 -45:sc= 0.538 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= -0.291 X(o=-0.29,f=-0.03) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N CYS A 4 21.962 23.488 22.500 1.00 0.00 N ATOM 62 CA CYS A 4 22.414 22.449 21.626 1.00 0.00 C ATOM 63 C CYS A 4 23.252 22.870 20.467 1.00 0.00 C ATOM 64 O CYS A 4 23.375 24.031 20.084 1.00 0.00 O ATOM 65 CB CYS A 4 21.309 21.464 21.207 1.00 0.00 C ATOM 66 SG CYS A 4 20.092 22.099 20.019 1.00 0.00 S ATOM 0 HA CYS A 4 23.107 21.908 22.271 1.00 0.00 H new ATOM 0 HB2 CYS A 4 21.780 20.580 20.778 1.00 0.00 H new ATOM 0 HB3 CYS A 4 20.779 21.140 22.103 1.00 0.00 H new ATOM 71 N GLY A 5 23.963 21.888 19.887 1.00 0.00 N ATOM 72 CA GLY A 5 24.785 22.102 18.736 1.00 0.00 C ATOM 73 C GLY A 5 26.139 22.638 19.050 1.00 0.00 C ATOM 74 O GLY A 5 26.969 22.791 18.155 1.00 0.00 O ATOM 0 H GLY A 5 23.968 20.925 20.224 1.00 0.00 H new ATOM 0 HA2 GLY A 5 24.894 21.159 18.200 1.00 0.00 H new ATOM 0 HA3 GLY A 5 24.278 22.794 18.064 1.00 0.00 H new ATOM 78 N LEU A 6 26.421 22.927 20.333 1.00 0.00 N ATOM 79 CA LEU A 6 27.606 23.624 20.728 1.00 0.00 C ATOM 80 C LEU A 6 28.682 22.646 21.061 1.00 0.00 C ATOM 81 O LEU A 6 29.234 21.970 20.195 1.00 0.00 O ATOM 82 CB LEU A 6 27.378 24.596 21.898 1.00 0.00 C ATOM 83 CG LEU A 6 26.368 25.706 21.563 1.00 0.00 C ATOM 84 CD1 LEU A 6 26.192 26.604 22.800 1.00 0.00 C ATOM 85 CD2 LEU A 6 26.773 26.547 20.340 1.00 0.00 C ATOM 0 H LEU A 6 25.814 22.671 21.112 1.00 0.00 H new ATOM 0 HA LEU A 6 27.912 24.236 19.880 1.00 0.00 H new ATOM 0 HB2 LEU A 6 27.023 24.038 22.764 1.00 0.00 H new ATOM 0 HB3 LEU A 6 28.329 25.049 22.179 1.00 0.00 H new ATOM 0 HG LEU A 6 25.425 25.228 21.297 1.00 0.00 H new ATOM 0 HD11 LEU A 6 25.478 27.396 22.576 1.00 0.00 H new ATOM 0 HD12 LEU A 6 25.822 26.007 23.633 1.00 0.00 H new ATOM 0 HD13 LEU A 6 27.152 27.046 23.068 1.00 0.00 H new ATOM 0 HD21 LEU A 6 26.018 27.312 20.158 1.00 0.00 H new ATOM 0 HD22 LEU A 6 27.735 27.024 20.529 1.00 0.00 H new ATOM 0 HD23 LEU A 6 26.854 25.902 19.465 1.00 0.00 H new ATOM 97 N CYS A 7 28.966 22.514 22.368 1.00 0.00 N ATOM 98 CA CYS A 7 29.943 21.600 22.871 1.00 0.00 C ATOM 99 C CYS A 7 29.419 20.974 24.118 1.00 0.00 C ATOM 100 O CYS A 7 28.866 21.657 24.979 1.00 0.00 O ATOM 101 CB CYS A 7 31.266 22.264 23.289 1.00 0.00 C ATOM 102 SG CYS A 7 32.055 23.198 21.945 1.00 0.00 S ATOM 0 H CYS A 7 28.503 23.058 23.096 1.00 0.00 H new ATOM 0 HA CYS A 7 30.131 20.900 22.057 1.00 0.00 H new ATOM 0 HB2 CYS A 7 31.079 22.935 24.128 1.00 0.00 H new ATOM 0 HB3 CYS A 7 31.955 21.496 23.642 1.00 0.00 H new ATOM 107 N ARG A 8 29.540 19.636 24.180 1.00 0.00 N ATOM 108 CA ARG A 8 29.050 18.788 25.221 1.00 0.00 C ATOM 109 C ARG A 8 27.561 18.769 25.243 1.00 0.00 C ATOM 110 O ARG A 8 26.912 18.173 26.103 1.00 0.00 O ATOM 111 CB ARG A 8 29.648 19.184 26.582 1.00 0.00 C ATOM 112 CG ARG A 8 29.544 18.161 27.715 1.00 0.00 C ATOM 113 CD ARG A 8 30.396 16.900 27.562 1.00 0.00 C ATOM 114 NE ARG A 8 31.806 17.382 27.610 1.00 0.00 N ATOM 115 CZ ARG A 8 32.912 16.583 27.604 1.00 0.00 C ATOM 116 NH1 ARG A 8 32.864 15.222 27.532 1.00 0.00 N ATOM 117 NH2 ARG A 8 34.141 17.180 27.654 1.00 0.00 N ATOM 0 H ARG A 8 30.016 19.110 23.447 1.00 0.00 H new ATOM 0 HA ARG A 8 29.376 17.769 25.013 1.00 0.00 H new ATOM 0 HB2 ARG A 8 30.702 19.417 26.433 1.00 0.00 H new ATOM 0 HB3 ARG A 8 29.162 20.103 26.910 1.00 0.00 H new ATOM 0 HG2 ARG A 8 29.822 18.652 28.648 1.00 0.00 H new ATOM 0 HG3 ARG A 8 28.501 17.861 27.812 1.00 0.00 H new ATOM 0 HD2 ARG A 8 30.195 16.188 28.362 1.00 0.00 H new ATOM 0 HD3 ARG A 8 30.184 16.392 26.621 1.00 0.00 H new ATOM 0 HE ARG A 8 31.956 18.390 27.651 1.00 0.00 H new ATOM 0 HH11 ARG A 8 31.964 14.746 27.479 1.00 0.00 H new ATOM 0 HH12 ARG A 8 33.728 14.681 27.532 1.00 0.00 H new ATOM 0 HH21 ARG A 8 34.213 18.197 27.694 1.00 0.00 H new ATOM 0 HH22 ARG A 8 34.986 16.609 27.651 1.00 0.00 H new ATOM 131 N TYR A 9 26.912 19.428 24.266 1.00 0.00 N ATOM 132 CA TYR A 9 25.602 19.925 24.545 1.00 0.00 C ATOM 133 C TYR A 9 24.563 18.976 24.057 1.00 0.00 C ATOM 134 O TYR A 9 23.865 18.323 24.832 1.00 0.00 O ATOM 135 CB TYR A 9 25.453 21.354 23.990 1.00 0.00 C ATOM 136 CG TYR A 9 24.569 22.199 24.841 1.00 0.00 C ATOM 137 CD1 TYR A 9 23.277 21.823 25.117 1.00 0.00 C ATOM 138 CD2 TYR A 9 25.059 23.365 25.382 1.00 0.00 C ATOM 139 CE1 TYR A 9 22.492 22.581 25.954 1.00 0.00 C ATOM 140 CE2 TYR A 9 24.274 24.142 26.202 1.00 0.00 C ATOM 141 CZ TYR A 9 22.989 23.746 26.492 1.00 0.00 C ATOM 142 OH TYR A 9 22.155 24.527 27.317 1.00 0.00 O ATOM 0 H TYR A 9 27.271 19.610 23.329 1.00 0.00 H new ATOM 0 HA TYR A 9 25.452 19.995 25.622 1.00 0.00 H new ATOM 0 HB2 TYR A 9 26.437 21.818 23.918 1.00 0.00 H new ATOM 0 HB3 TYR A 9 25.047 21.309 22.980 1.00 0.00 H new ATOM 0 HD1 TYR A 9 22.874 20.925 24.673 1.00 0.00 H new ATOM 0 HD2 TYR A 9 26.070 23.673 25.161 1.00 0.00 H new ATOM 0 HE1 TYR A 9 21.487 22.262 26.189 1.00 0.00 H new ATOM 0 HE2 TYR A 9 24.665 25.059 26.616 1.00 0.00 H new ATOM 0 HH TYR A 9 22.646 25.318 27.623 1.00 0.00 H new ATOM 152 N ARG A 10 24.455 18.860 22.721 1.00 0.00 N ATOM 153 CA ARG A 10 23.981 17.697 22.035 1.00 0.00 C ATOM 154 C ARG A 10 24.168 17.940 20.577 1.00 0.00 C ATOM 155 O ARG A 10 24.248 19.084 20.131 1.00 0.00 O ATOM 156 CB ARG A 10 22.604 17.084 22.337 1.00 0.00 C ATOM 157 CG ARG A 10 21.386 17.896 21.894 1.00 0.00 C ATOM 158 CD ARG A 10 20.093 17.120 22.148 1.00 0.00 C ATOM 159 NE ARG A 10 18.967 17.974 21.676 1.00 0.00 N ATOM 160 CZ ARG A 10 18.162 18.680 22.523 1.00 0.00 C ATOM 161 NH1 ARG A 10 18.498 18.945 23.820 1.00 0.00 N ATOM 162 NH2 ARG A 10 16.954 19.125 22.071 1.00 0.00 N ATOM 0 H ARG A 10 24.712 19.616 22.087 1.00 0.00 H new ATOM 0 HA ARG A 10 24.590 16.897 22.455 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.554 16.105 21.860 1.00 0.00 H new ATOM 0 HB3 ARG A 10 22.532 16.919 23.412 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.359 18.843 22.433 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.469 18.135 20.834 1.00 0.00 H new ATOM 0 HD2 ARG A 10 20.104 16.169 21.615 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.984 16.891 23.208 1.00 0.00 H new ATOM 0 HE ARG A 10 18.789 18.034 20.673 1.00 0.00 H new ATOM 0 HH11 ARG A 10 19.385 18.611 24.195 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.861 19.477 24.413 1.00 0.00 H new ATOM 0 HH21 ARG A 10 16.664 18.929 21.113 1.00 0.00 H new ATOM 0 HH22 ARG A 10 16.341 19.654 22.691 1.00 0.00 H new ATOM 176 N CYS A 11 24.273 16.874 19.766 1.00 0.00 N ATOM 177 CA CYS A 11 24.163 16.925 18.341 1.00 0.00 C ATOM 178 C CYS A 11 22.743 17.162 17.956 1.00 0.00 C ATOM 179 O CYS A 11 21.917 16.253 18.043 1.00 0.00 O ATOM 180 CB CYS A 11 24.610 15.616 17.668 1.00 0.00 C ATOM 181 SG CYS A 11 26.006 14.845 18.538 1.00 0.00 S ATOM 0 H CYS A 11 24.442 15.932 20.119 1.00 0.00 H new ATOM 0 HA CYS A 11 24.813 17.733 18.007 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.772 14.919 17.638 1.00 0.00 H new ATOM 0 HB3 CYS A 11 24.894 15.818 16.635 1.00 0.00 H new ATOM 186 N CYS A 12 22.359 18.377 17.529 1.00 0.00 N ATOM 187 CA CYS A 12 20.964 18.695 17.544 1.00 0.00 C ATOM 188 C CYS A 12 20.208 18.140 16.386 1.00 0.00 C ATOM 189 O CYS A 12 19.243 17.399 16.561 1.00 0.00 O ATOM 190 CB CYS A 12 20.709 20.198 17.746 1.00 0.00 C ATOM 191 SG CYS A 12 19.434 20.466 19.010 1.00 0.00 S ATOM 0 H CYS A 12 22.980 19.110 17.188 1.00 0.00 H new ATOM 0 HA CYS A 12 20.562 18.185 18.419 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.634 20.692 18.044 1.00 0.00 H new ATOM 0 HB3 CYS A 12 20.396 20.649 16.804 1.00 0.00 H new ATOM 196 N SER A 13 20.674 18.401 15.150 1.00 0.00 N ATOM 197 CA SER A 13 20.225 17.713 13.980 1.00 0.00 C ATOM 198 C SER A 13 21.228 16.693 13.561 1.00 0.00 C ATOM 199 O SER A 13 21.238 16.242 12.417 1.00 0.00 O ATOM 200 CB SER A 13 19.957 18.673 12.809 1.00 0.00 C ATOM 201 OG SER A 13 19.290 18.038 11.730 1.00 0.00 O ATOM 0 H SER A 13 21.382 19.110 14.960 1.00 0.00 H new ATOM 0 HA SER A 13 19.285 17.226 14.239 1.00 0.00 H new ATOM 0 HB2 SER A 13 19.356 19.512 13.161 1.00 0.00 H new ATOM 0 HB3 SER A 13 20.903 19.084 12.456 1.00 0.00 H new ATOM 0 HG SER A 13 19.709 17.171 11.551 1.00 0.00 H new ATOM 207 N GLY A 14 22.155 16.297 14.453 1.00 0.00 N ATOM 208 CA GLY A 14 23.136 15.302 14.156 1.00 0.00 C ATOM 209 C GLY A 14 24.308 15.869 13.428 1.00 0.00 C ATOM 210 O GLY A 14 24.926 15.219 12.586 1.00 0.00 O ATOM 0 H GLY A 14 22.223 16.676 15.398 1.00 0.00 H new ATOM 0 HA2 GLY A 14 23.475 14.840 15.083 1.00 0.00 H new ATOM 0 HA3 GLY A 14 22.682 14.515 13.554 1.00 0.00 H new ATOM 214 N GLY A 15 24.641 17.134 13.740 1.00 0.00 N ATOM 215 CA GLY A 15 25.446 17.970 12.904 1.00 0.00 C ATOM 216 C GLY A 15 25.564 19.274 13.616 1.00 0.00 C ATOM 217 O GLY A 15 24.684 20.133 13.563 1.00 0.00 O ATOM 0 H GLY A 15 24.341 17.590 14.602 1.00 0.00 H new ATOM 0 HA2 GLY A 15 26.428 17.526 12.738 1.00 0.00 H new ATOM 0 HA3 GLY A 15 24.986 18.101 11.925 1.00 0.00 H new ATOM 221 N CYS A 16 26.659 19.399 14.386 1.00 0.00 N ATOM 222 CA CYS A 16 26.969 20.480 15.271 1.00 0.00 C ATOM 223 C CYS A 16 27.222 21.792 14.610 1.00 0.00 C ATOM 224 O CYS A 16 27.651 21.886 13.460 1.00 0.00 O ATOM 225 CB CYS A 16 28.244 20.129 16.054 1.00 0.00 C ATOM 226 SG CYS A 16 28.038 18.532 16.896 1.00 0.00 S ATOM 0 H CYS A 16 27.387 18.685 14.389 1.00 0.00 H new ATOM 0 HA CYS A 16 26.084 20.597 15.896 1.00 0.00 H new ATOM 0 HB2 CYS A 16 29.096 20.084 15.376 1.00 0.00 H new ATOM 0 HB3 CYS A 16 28.458 20.909 16.784 1.00 0.00 H new ATOM 231 N SER A 17 27.030 22.882 15.373 1.00 0.00 N ATOM 232 CA SER A 17 27.401 24.209 14.988 1.00 0.00 C ATOM 233 C SER A 17 28.832 24.430 15.339 1.00 0.00 C ATOM 234 O SER A 17 29.611 24.960 14.548 1.00 0.00 O ATOM 235 CB SER A 17 26.543 25.272 15.695 1.00 0.00 C ATOM 236 OG SER A 17 26.834 26.590 15.253 1.00 0.00 O ATOM 0 H SER A 17 26.599 22.838 16.296 1.00 0.00 H new ATOM 0 HA SER A 17 27.241 24.307 13.914 1.00 0.00 H new ATOM 0 HB2 SER A 17 25.489 25.058 15.520 1.00 0.00 H new ATOM 0 HB3 SER A 17 26.706 25.209 16.771 1.00 0.00 H new ATOM 0 HG SER A 17 26.263 27.228 15.730 1.00 0.00 H new ATOM 242 N SER A 18 29.237 24.014 16.552 1.00 0.00 N ATOM 243 CA SER A 18 30.550 24.294 17.042 1.00 0.00 C ATOM 244 C SER A 18 31.475 23.152 16.794 1.00 0.00 C ATOM 245 O SER A 18 32.396 23.271 15.988 1.00 0.00 O ATOM 246 CB SER A 18 30.625 24.677 18.530 1.00 0.00 C ATOM 247 OG SER A 18 29.806 25.807 18.795 1.00 0.00 O ATOM 0 H SER A 18 28.652 23.481 17.196 1.00 0.00 H new ATOM 0 HA SER A 18 30.858 25.174 16.477 1.00 0.00 H new ATOM 0 HB2 SER A 18 30.304 23.836 19.145 1.00 0.00 H new ATOM 0 HB3 SER A 18 31.657 24.896 18.804 1.00 0.00 H new ATOM 0 HG SER A 18 29.863 26.037 19.746 1.00 0.00 H new ATOM 253 N GLY A 19 31.286 21.996 17.456 1.00 0.00 N ATOM 254 CA GLY A 19 32.248 20.939 17.396 1.00 0.00 C ATOM 255 C GLY A 19 31.902 19.872 16.415 1.00 0.00 C ATOM 256 O GLY A 19 31.835 20.095 15.207 1.00 0.00 O ATOM 0 H GLY A 19 30.469 21.793 18.032 1.00 0.00 H new ATOM 0 HA2 GLY A 19 33.220 21.358 17.136 1.00 0.00 H new ATOM 0 HA3 GLY A 19 32.347 20.493 18.386 1.00 0.00 H new ATOM 260 N LYS A 20 31.669 18.657 16.940 1.00 0.00 N ATOM 261 CA LYS A 20 31.638 17.483 16.123 1.00 0.00 C ATOM 262 C LYS A 20 31.204 16.339 16.972 1.00 0.00 C ATOM 263 O LYS A 20 31.948 15.760 17.763 1.00 0.00 O ATOM 264 CB LYS A 20 32.982 17.107 15.477 1.00 0.00 C ATOM 265 CG LYS A 20 32.812 16.024 14.409 1.00 0.00 C ATOM 266 CD LYS A 20 34.144 15.404 13.976 1.00 0.00 C ATOM 267 CE LYS A 20 34.729 14.456 15.024 1.00 0.00 C ATOM 268 NZ LYS A 20 35.986 13.871 14.505 1.00 0.00 N ATOM 0 H LYS A 20 31.502 18.486 17.932 1.00 0.00 H new ATOM 0 HA LYS A 20 30.952 17.701 15.304 1.00 0.00 H new ATOM 0 HB2 LYS A 20 33.431 17.993 15.029 1.00 0.00 H new ATOM 0 HB3 LYS A 20 33.670 16.755 16.246 1.00 0.00 H new ATOM 0 HG2 LYS A 20 32.159 15.240 14.793 1.00 0.00 H new ATOM 0 HG3 LYS A 20 32.316 16.453 13.538 1.00 0.00 H new ATOM 0 HD2 LYS A 20 33.999 14.860 13.042 1.00 0.00 H new ATOM 0 HD3 LYS A 20 34.861 16.200 13.773 1.00 0.00 H new ATOM 0 HE2 LYS A 20 34.921 14.995 15.952 1.00 0.00 H new ATOM 0 HE3 LYS A 20 34.015 13.666 15.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 36.387 13.225 15.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 35.789 13.344 13.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 36.666 14.632 14.305 1.00 0.00 H new ATOM 282 N CYS A 21 29.902 16.024 16.852 1.00 0.00 N ATOM 283 CA CYS A 21 29.138 14.978 17.458 1.00 0.00 C ATOM 284 C CYS A 21 29.870 13.742 17.854 1.00 0.00 C ATOM 285 O CYS A 21 30.449 13.044 17.024 1.00 0.00 O ATOM 286 CB CYS A 21 28.039 14.582 16.455 1.00 0.00 C ATOM 287 SG CYS A 21 26.730 13.542 17.163 1.00 0.00 S ATOM 0 H CYS A 21 29.307 16.585 16.243 1.00 0.00 H new ATOM 0 HA CYS A 21 28.776 15.391 18.399 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.589 15.488 16.049 1.00 0.00 H new ATOM 0 HB3 CYS A 21 28.498 14.052 15.620 1.00 0.00 H new ATOM 292 N VAL A 22 29.844 13.413 19.157 1.00 0.00 N ATOM 293 CA VAL A 22 30.498 12.240 19.648 1.00 0.00 C ATOM 294 C VAL A 22 29.709 11.038 19.256 1.00 0.00 C ATOM 295 O VAL A 22 30.251 10.018 18.832 1.00 0.00 O ATOM 296 CB VAL A 22 30.819 12.302 21.112 1.00 0.00 C ATOM 297 CG1 VAL A 22 29.661 11.944 22.058 1.00 0.00 C ATOM 298 CG2 VAL A 22 32.026 11.392 21.395 1.00 0.00 C ATOM 0 H VAL A 22 29.368 13.961 19.873 1.00 0.00 H new ATOM 0 HA VAL A 22 31.479 12.170 19.179 1.00 0.00 H new ATOM 0 HB VAL A 22 31.039 13.348 21.325 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.999 12.020 23.092 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.832 12.633 21.895 1.00 0.00 H new ATOM 0 HG13 VAL A 22 29.330 10.925 21.859 1.00 0.00 H new ATOM 0 HG21 VAL A 22 32.269 11.429 22.457 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.783 10.367 21.114 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.883 11.734 20.815 1.00 0.00 H new ATOM 308 N ASN A 23 28.378 11.212 19.321 1.00 0.00 N ATOM 309 CA ASN A 23 27.292 10.373 18.915 1.00 0.00 C ATOM 310 C ASN A 23 26.081 10.990 19.524 1.00 0.00 C ATOM 311 O ASN A 23 25.006 11.041 18.927 1.00 0.00 O ATOM 312 CB ASN A 23 27.423 8.902 19.343 1.00 0.00 C ATOM 313 CG ASN A 23 26.436 8.026 18.585 1.00 0.00 C ATOM 314 OD1 ASN A 23 25.604 7.339 19.177 1.00 0.00 O ATOM 315 ND2 ASN A 23 26.540 8.022 17.230 1.00 0.00 N ATOM 0 H ASN A 23 28.014 12.077 19.721 1.00 0.00 H new ATOM 0 HA ASN A 23 27.257 10.324 17.827 1.00 0.00 H new ATOM 0 HB2 ASN A 23 28.440 8.555 19.159 1.00 0.00 H new ATOM 0 HB3 ASN A 23 27.245 8.814 20.415 1.00 0.00 H new ATOM 0 HD21 ASN A 23 25.917 7.438 16.672 1.00 0.00 H new ATOM 0 HD22 ASN A 23 27.241 8.603 16.771 1.00 0.00 H new ATOM 322 N GLY A 24 26.243 11.543 20.740 1.00 0.00 N ATOM 323 CA GLY A 24 25.176 12.098 21.514 1.00 0.00 C ATOM 324 C GLY A 24 25.299 13.574 21.670 1.00 0.00 C ATOM 325 O GLY A 24 24.313 14.308 21.711 1.00 0.00 O ATOM 0 H GLY A 24 27.151 11.606 21.201 1.00 0.00 H new ATOM 0 HA2 GLY A 24 24.224 11.863 21.037 1.00 0.00 H new ATOM 0 HA3 GLY A 24 25.163 11.631 22.499 1.00 0.00 H new ATOM 329 N ALA A 25 26.534 14.102 21.748 1.00 0.00 N ATOM 330 CA ALA A 25 26.777 15.481 22.037 1.00 0.00 C ATOM 331 C ALA A 25 28.085 15.825 21.411 1.00 0.00 C ATOM 332 O ALA A 25 28.981 15.000 21.242 1.00 0.00 O ATOM 333 CB ALA A 25 26.765 15.747 23.552 1.00 0.00 C ATOM 0 H ALA A 25 27.384 13.557 21.607 1.00 0.00 H new ATOM 0 HA ALA A 25 25.988 16.113 21.628 1.00 0.00 H new ATOM 0 HB1 ALA A 25 26.953 16.805 23.737 1.00 0.00 H new ATOM 0 HB2 ALA A 25 25.792 15.474 23.962 1.00 0.00 H new ATOM 0 HB3 ALA A 25 27.541 15.151 24.032 1.00 0.00 H new ATOM 339 N CYS A 26 28.191 17.089 20.962 1.00 0.00 N ATOM 340 CA CYS A 26 29.294 17.593 20.205 1.00 0.00 C ATOM 341 C CYS A 26 30.612 17.585 20.904 1.00 0.00 C ATOM 342 O CYS A 26 30.812 18.253 21.916 1.00 0.00 O ATOM 343 CB CYS A 26 28.971 19.027 19.751 1.00 0.00 C ATOM 344 SG CYS A 26 27.448 19.065 18.762 1.00 0.00 S ATOM 0 H CYS A 26 27.473 17.792 21.136 1.00 0.00 H new ATOM 0 HA CYS A 26 29.411 16.907 19.366 1.00 0.00 H new ATOM 0 HB2 CYS A 26 28.860 19.672 20.622 1.00 0.00 H new ATOM 0 HB3 CYS A 26 29.800 19.423 19.165 1.00 0.00 H new ATOM 349 N ASP A 27 31.548 16.812 20.325 1.00 0.00 N ATOM 350 CA ASP A 27 32.883 16.577 20.784 1.00 0.00 C ATOM 351 C ASP A 27 33.789 17.605 20.199 1.00 0.00 C ATOM 352 O ASP A 27 34.455 17.451 19.176 1.00 0.00 O ATOM 353 CB ASP A 27 33.347 15.147 20.461 1.00 0.00 C ATOM 354 CG ASP A 27 34.378 14.608 21.440 1.00 0.00 C ATOM 355 OD1 ASP A 27 34.191 14.777 22.673 1.00 0.00 O ATOM 356 OD2 ASP A 27 35.367 13.969 20.986 1.00 0.00 O ATOM 0 H ASP A 27 31.352 16.308 19.460 1.00 0.00 H new ATOM 0 HA ASP A 27 32.910 16.666 21.870 1.00 0.00 H new ATOM 0 HB2 ASP A 27 32.481 14.485 20.456 1.00 0.00 H new ATOM 0 HB3 ASP A 27 33.768 15.128 19.456 1.00 0.00 H new ATOM 361 N CYS A 28 33.786 18.765 20.879 1.00 0.00 N ATOM 362 CA CYS A 28 34.688 19.860 20.695 1.00 0.00 C ATOM 363 C CYS A 28 36.031 19.579 21.274 1.00 0.00 C ATOM 364 O CYS A 28 37.022 20.228 20.946 1.00 0.00 O ATOM 365 CB CYS A 28 34.164 21.137 21.373 1.00 0.00 C ATOM 366 SG CYS A 28 32.579 21.696 20.685 1.00 0.00 S ATOM 0 H CYS A 28 33.101 18.950 21.612 1.00 0.00 H new ATOM 0 HA CYS A 28 34.766 19.999 19.617 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.048 20.955 22.441 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.903 21.931 21.264 1.00 0.00 H new ATOM 371 N SER A 29 36.070 18.614 22.212 1.00 0.00 N ATOM 372 CA SER A 29 37.212 18.134 22.927 1.00 0.00 C ATOM 373 C SER A 29 38.403 17.757 22.057 1.00 0.00 C ATOM 374 O SER A 29 39.486 18.390 22.177 1.00 0.00 O ATOM 375 CB SER A 29 36.838 16.919 23.792 1.00 0.00 C ATOM 376 OG SER A 29 37.889 16.518 24.660 1.00 0.00 O ATOM 377 OXT SER A 29 38.313 16.785 21.261 1.00 0.00 O ATOM 0 H SER A 29 35.220 18.126 22.494 1.00 0.00 H new ATOM 0 HA SER A 29 37.524 18.980 23.540 1.00 0.00 H new ATOM 0 HB2 SER A 29 35.955 17.158 24.384 1.00 0.00 H new ATOM 0 HB3 SER A 29 36.570 16.085 23.143 1.00 0.00 H new ATOM 0 HG SER A 29 37.600 15.745 25.188 1.00 0.00 H new