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 -39:sc= 0.153 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+ 173:sc= 0 (180deg=-0.0327) USER MOD Single : A 23 ASN : amide:sc=-0.00754 X(o=-0.0075,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N CYS A 4 21.851 23.112 22.105 1.00 0.00 N ATOM 62 CA CYS A 4 22.487 22.340 21.083 1.00 0.00 C ATOM 63 C CYS A 4 23.341 23.007 20.062 1.00 0.00 C ATOM 64 O CYS A 4 23.347 24.216 19.827 1.00 0.00 O ATOM 65 CB CYS A 4 21.514 21.355 20.412 1.00 0.00 C ATOM 66 SG CYS A 4 20.374 21.976 19.141 1.00 0.00 S ATOM 0 HA CYS A 4 23.234 21.824 21.687 1.00 0.00 H new ATOM 0 HB2 CYS A 4 22.108 20.560 19.962 1.00 0.00 H new ATOM 0 HB3 CYS A 4 20.913 20.898 21.198 1.00 0.00 H new ATOM 71 N GLY A 5 24.153 22.162 19.403 1.00 0.00 N ATOM 72 CA GLY A 5 24.930 22.498 18.249 1.00 0.00 C ATOM 73 C GLY A 5 26.299 22.946 18.628 1.00 0.00 C ATOM 74 O GLY A 5 27.153 23.145 17.766 1.00 0.00 O ATOM 0 H GLY A 5 24.274 21.191 19.691 1.00 0.00 H new ATOM 0 HA2 GLY A 5 24.998 21.633 17.590 1.00 0.00 H new ATOM 0 HA3 GLY A 5 24.429 23.287 17.688 1.00 0.00 H new ATOM 78 N LEU A 6 26.546 23.126 19.939 1.00 0.00 N ATOM 79 CA LEU A 6 27.654 23.907 20.393 1.00 0.00 C ATOM 80 C LEU A 6 28.756 22.977 20.770 1.00 0.00 C ATOM 81 O LEU A 6 29.360 22.288 19.949 1.00 0.00 O ATOM 82 CB LEU A 6 27.268 24.869 21.529 1.00 0.00 C ATOM 83 CG LEU A 6 26.199 25.896 21.118 1.00 0.00 C ATOM 84 CD1 LEU A 6 25.622 26.617 22.348 1.00 0.00 C ATOM 85 CD2 LEU A 6 26.729 26.926 20.107 1.00 0.00 C ATOM 0 H LEU A 6 25.976 22.729 20.686 1.00 0.00 H new ATOM 0 HA LEU A 6 27.996 24.557 19.588 1.00 0.00 H new ATOM 0 HB2 LEU A 6 26.900 24.291 22.376 1.00 0.00 H new ATOM 0 HB3 LEU A 6 28.159 25.398 21.867 1.00 0.00 H new ATOM 0 HG LEU A 6 25.404 25.333 20.629 1.00 0.00 H new ATOM 0 HD11 LEU A 6 24.869 27.337 22.028 1.00 0.00 H new ATOM 0 HD12 LEU A 6 25.165 25.887 23.016 1.00 0.00 H new ATOM 0 HD13 LEU A 6 26.422 27.138 22.873 1.00 0.00 H new ATOM 0 HD21 LEU A 6 25.934 27.627 19.851 1.00 0.00 H new ATOM 0 HD22 LEU A 6 27.565 27.470 20.546 1.00 0.00 H new ATOM 0 HD23 LEU A 6 27.064 26.412 19.206 1.00 0.00 H new ATOM 97 N CYS A 7 28.982 22.898 22.093 1.00 0.00 N ATOM 98 CA CYS A 7 29.966 22.004 22.619 1.00 0.00 C ATOM 99 C CYS A 7 29.550 21.438 23.934 1.00 0.00 C ATOM 100 O CYS A 7 29.055 22.124 24.826 1.00 0.00 O ATOM 101 CB CYS A 7 31.338 22.641 22.898 1.00 0.00 C ATOM 102 SG CYS A 7 32.366 22.807 21.411 1.00 0.00 S ATOM 0 H CYS A 7 28.487 23.449 22.795 1.00 0.00 H new ATOM 0 HA CYS A 7 30.051 21.256 21.831 1.00 0.00 H new ATOM 0 HB2 CYS A 7 31.191 23.626 23.342 1.00 0.00 H new ATOM 0 HB3 CYS A 7 31.869 22.037 23.633 1.00 0.00 H new ATOM 107 N ARG A 8 29.687 20.102 23.993 1.00 0.00 N ATOM 108 CA ARG A 8 29.233 19.226 25.029 1.00 0.00 C ATOM 109 C ARG A 8 27.756 19.338 25.168 1.00 0.00 C ATOM 110 O ARG A 8 27.136 18.934 26.151 1.00 0.00 O ATOM 111 CB ARG A 8 30.046 19.453 26.315 1.00 0.00 C ATOM 112 CG ARG A 8 29.839 18.413 27.420 1.00 0.00 C ATOM 113 CD ARG A 8 31.008 18.326 28.403 1.00 0.00 C ATOM 114 NE ARG A 8 31.111 19.640 29.098 1.00 0.00 N ATOM 115 CZ ARG A 8 32.230 20.052 29.760 1.00 0.00 C ATOM 116 NH1 ARG A 8 33.390 19.332 29.771 1.00 0.00 N ATOM 117 NH2 ARG A 8 32.202 21.233 30.447 1.00 0.00 N ATOM 0 H ARG A 8 30.158 19.590 23.247 1.00 0.00 H new ATOM 0 HA ARG A 8 29.417 18.183 24.773 1.00 0.00 H new ATOM 0 HB2 ARG A 8 31.104 19.475 26.055 1.00 0.00 H new ATOM 0 HB3 ARG A 8 29.795 20.436 26.714 1.00 0.00 H new ATOM 0 HG2 ARG A 8 28.930 18.655 27.970 1.00 0.00 H new ATOM 0 HG3 ARG A 8 29.685 17.435 26.964 1.00 0.00 H new ATOM 0 HD2 ARG A 8 30.844 17.524 29.123 1.00 0.00 H new ATOM 0 HD3 ARG A 8 31.935 18.098 27.877 1.00 0.00 H new ATOM 0 HE ARG A 8 30.304 20.263 29.078 1.00 0.00 H new ATOM 0 HH11 ARG A 8 33.445 18.445 29.270 1.00 0.00 H new ATOM 0 HH12 ARG A 8 34.202 19.681 30.281 1.00 0.00 H new ATOM 0 HH21 ARG A 8 31.351 21.795 30.461 1.00 0.00 H new ATOM 0 HH22 ARG A 8 33.032 21.552 30.946 1.00 0.00 H new ATOM 131 N TYR A 9 27.103 19.932 24.152 1.00 0.00 N ATOM 132 CA TYR A 9 25.861 20.584 24.431 1.00 0.00 C ATOM 133 C TYR A 9 24.758 19.633 24.112 1.00 0.00 C ATOM 134 O TYR A 9 24.123 19.048 24.988 1.00 0.00 O ATOM 135 CB TYR A 9 25.767 21.932 23.696 1.00 0.00 C ATOM 136 CG TYR A 9 25.283 23.025 24.585 1.00 0.00 C ATOM 137 CD1 TYR A 9 24.009 22.989 25.102 1.00 0.00 C ATOM 138 CD2 TYR A 9 26.090 24.093 24.900 1.00 0.00 C ATOM 139 CE1 TYR A 9 23.533 24.010 25.891 1.00 0.00 C ATOM 140 CE2 TYR A 9 25.617 25.135 25.663 1.00 0.00 C ATOM 141 CZ TYR A 9 24.328 25.102 26.142 1.00 0.00 C ATOM 142 OH TYR A 9 23.831 26.215 26.855 1.00 0.00 O ATOM 0 H TYR A 9 27.415 19.962 23.182 1.00 0.00 H new ATOM 0 HA TYR A 9 25.781 20.843 25.487 1.00 0.00 H new ATOM 0 HB2 TYR A 9 26.747 22.196 23.299 1.00 0.00 H new ATOM 0 HB3 TYR A 9 25.094 21.833 22.845 1.00 0.00 H new ATOM 0 HD1 TYR A 9 23.372 22.145 24.885 1.00 0.00 H new ATOM 0 HD2 TYR A 9 27.109 24.114 24.543 1.00 0.00 H new ATOM 0 HE1 TYR A 9 22.540 23.954 26.311 1.00 0.00 H new ATOM 0 HE2 TYR A 9 26.256 25.977 25.885 1.00 0.00 H new ATOM 0 HH TYR A 9 24.535 26.891 26.938 1.00 0.00 H new ATOM 152 N ARG A 10 24.589 19.385 22.801 1.00 0.00 N ATOM 153 CA ARG A 10 23.930 18.249 22.238 1.00 0.00 C ATOM 154 C ARG A 10 24.072 18.483 20.772 1.00 0.00 C ATOM 155 O ARG A 10 24.281 19.613 20.335 1.00 0.00 O ATOM 156 CB ARG A 10 22.560 17.689 22.655 1.00 0.00 C ATOM 157 CG ARG A 10 21.310 18.323 22.044 1.00 0.00 C ATOM 158 CD ARG A 10 20.158 17.335 21.841 1.00 0.00 C ATOM 159 NE ARG A 10 19.229 17.971 20.865 1.00 0.00 N ATOM 160 CZ ARG A 10 18.280 18.896 21.192 1.00 0.00 C ATOM 161 NH1 ARG A 10 17.898 19.123 22.482 1.00 0.00 N ATOM 162 NH2 ARG A 10 17.670 19.627 20.212 1.00 0.00 N ATOM 0 H ARG A 10 24.938 20.024 22.086 1.00 0.00 H new ATOM 0 HA ARG A 10 24.418 17.392 22.702 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.547 16.626 22.415 1.00 0.00 H new ATOM 0 HB3 ARG A 10 22.481 17.772 23.739 1.00 0.00 H new ATOM 0 HG2 ARG A 10 20.972 19.134 22.689 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.571 18.767 21.083 1.00 0.00 H new ATOM 0 HD2 ARG A 10 20.526 16.381 21.463 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.651 17.130 22.784 1.00 0.00 H new ATOM 0 HE ARG A 10 19.308 17.696 19.886 1.00 0.00 H new ATOM 0 HH11 ARG A 10 18.325 18.593 23.241 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.185 19.823 22.687 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.924 19.482 19.235 1.00 0.00 H new ATOM 0 HH22 ARG A 10 16.961 20.318 20.458 1.00 0.00 H new ATOM 176 N CYS A 11 24.026 17.432 19.934 1.00 0.00 N ATOM 177 CA CYS A 11 23.786 17.510 18.527 1.00 0.00 C ATOM 178 C CYS A 11 22.459 18.095 18.178 1.00 0.00 C ATOM 179 O CYS A 11 21.446 17.699 18.752 1.00 0.00 O ATOM 180 CB CYS A 11 23.874 16.107 17.903 1.00 0.00 C ATOM 181 SG CYS A 11 25.087 15.070 18.770 1.00 0.00 S ATOM 0 H CYS A 11 24.164 16.475 20.257 1.00 0.00 H new ATOM 0 HA CYS A 11 24.554 18.174 18.129 1.00 0.00 H new ATOM 0 HB2 CYS A 11 22.895 15.630 17.938 1.00 0.00 H new ATOM 0 HB3 CYS A 11 24.151 16.191 16.852 1.00 0.00 H new ATOM 186 N CYS A 12 22.372 19.047 17.232 1.00 0.00 N ATOM 187 CA CYS A 12 21.088 19.502 16.801 1.00 0.00 C ATOM 188 C CYS A 12 20.506 18.605 15.764 1.00 0.00 C ATOM 189 O CYS A 12 19.700 17.721 16.050 1.00 0.00 O ATOM 190 CB CYS A 12 21.062 20.948 16.277 1.00 0.00 C ATOM 191 SG CYS A 12 21.504 22.237 17.477 1.00 0.00 S ATOM 0 H CYS A 12 23.168 19.492 16.776 1.00 0.00 H new ATOM 0 HA CYS A 12 20.483 19.478 17.707 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.744 21.019 15.430 1.00 0.00 H new ATOM 0 HB3 CYS A 12 20.062 21.159 15.899 1.00 0.00 H new ATOM 196 N SER A 13 20.907 18.746 14.488 1.00 0.00 N ATOM 197 CA SER A 13 20.360 18.000 13.398 1.00 0.00 C ATOM 198 C SER A 13 21.155 16.767 13.133 1.00 0.00 C ATOM 199 O SER A 13 20.913 16.015 12.192 1.00 0.00 O ATOM 200 CB SER A 13 20.343 18.883 12.139 1.00 0.00 C ATOM 201 OG SER A 13 19.558 18.355 11.080 1.00 0.00 O ATOM 0 H SER A 13 21.636 19.401 14.206 1.00 0.00 H new ATOM 0 HA SER A 13 19.346 17.699 13.660 1.00 0.00 H new ATOM 0 HB2 SER A 13 19.963 19.870 12.404 1.00 0.00 H new ATOM 0 HB3 SER A 13 21.366 19.019 11.788 1.00 0.00 H new ATOM 0 HG SER A 13 19.680 17.384 11.035 1.00 0.00 H new ATOM 207 N GLY A 14 22.168 16.507 13.978 1.00 0.00 N ATOM 208 CA GLY A 14 23.178 15.523 13.735 1.00 0.00 C ATOM 209 C GLY A 14 24.267 16.128 12.919 1.00 0.00 C ATOM 210 O GLY A 14 24.643 15.620 11.863 1.00 0.00 O ATOM 0 H GLY A 14 22.289 17.000 14.863 1.00 0.00 H new ATOM 0 HA2 GLY A 14 23.578 15.154 14.680 1.00 0.00 H new ATOM 0 HA3 GLY A 14 22.750 14.667 13.214 1.00 0.00 H new ATOM 214 N GLY A 15 24.786 17.281 13.378 1.00 0.00 N ATOM 215 CA GLY A 15 25.732 18.052 12.632 1.00 0.00 C ATOM 216 C GLY A 15 25.970 19.353 13.320 1.00 0.00 C ATOM 217 O GLY A 15 25.360 20.371 12.996 1.00 0.00 O ATOM 0 H GLY A 15 24.545 17.685 14.283 1.00 0.00 H new ATOM 0 HA2 GLY A 15 26.669 17.503 12.536 1.00 0.00 H new ATOM 0 HA3 GLY A 15 25.359 18.226 11.622 1.00 0.00 H new ATOM 221 N CYS A 16 26.848 19.355 14.337 1.00 0.00 N ATOM 222 CA CYS A 16 27.123 20.478 15.180 1.00 0.00 C ATOM 223 C CYS A 16 27.776 21.607 14.459 1.00 0.00 C ATOM 224 O CYS A 16 28.539 21.420 13.513 1.00 0.00 O ATOM 225 CB CYS A 16 28.050 20.071 16.337 1.00 0.00 C ATOM 226 SG CYS A 16 27.327 18.735 17.333 1.00 0.00 S ATOM 0 H CYS A 16 27.395 18.531 14.585 1.00 0.00 H new ATOM 0 HA CYS A 16 26.152 20.812 15.546 1.00 0.00 H new ATOM 0 HB2 CYS A 16 29.012 19.749 15.938 1.00 0.00 H new ATOM 0 HB3 CYS A 16 28.242 20.936 16.972 1.00 0.00 H new ATOM 231 N SER A 17 27.535 22.848 14.919 1.00 0.00 N ATOM 232 CA SER A 17 28.050 24.042 14.326 1.00 0.00 C ATOM 233 C SER A 17 29.449 24.272 14.783 1.00 0.00 C ATOM 234 O SER A 17 30.254 24.865 14.065 1.00 0.00 O ATOM 235 CB SER A 17 27.238 25.294 14.697 1.00 0.00 C ATOM 236 OG SER A 17 25.909 25.204 14.206 1.00 0.00 O ATOM 0 H SER A 17 26.956 23.026 15.740 1.00 0.00 H new ATOM 0 HA SER A 17 27.993 23.893 13.248 1.00 0.00 H new ATOM 0 HB2 SER A 17 27.222 25.413 15.780 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.722 26.180 14.286 1.00 0.00 H new ATOM 0 HG SER A 17 25.412 26.011 14.456 1.00 0.00 H new ATOM 242 N SER A 18 29.772 23.824 16.009 1.00 0.00 N ATOM 243 CA SER A 18 31.071 24.017 16.578 1.00 0.00 C ATOM 244 C SER A 18 31.909 22.786 16.514 1.00 0.00 C ATOM 245 O SER A 18 32.898 22.747 15.785 1.00 0.00 O ATOM 246 CB SER A 18 31.005 24.518 18.030 1.00 0.00 C ATOM 247 OG SER A 18 32.226 25.095 18.471 1.00 0.00 O ATOM 0 H SER A 18 29.123 23.321 16.614 1.00 0.00 H new ATOM 0 HA SER A 18 31.542 24.787 15.967 1.00 0.00 H new ATOM 0 HB2 SER A 18 30.207 25.256 18.119 1.00 0.00 H new ATOM 0 HB3 SER A 18 30.744 23.686 18.685 1.00 0.00 H new ATOM 0 HG SER A 18 32.129 25.398 19.398 1.00 0.00 H new ATOM 253 N GLY A 19 31.560 21.722 17.260 1.00 0.00 N ATOM 254 CA GLY A 19 32.433 20.602 17.424 1.00 0.00 C ATOM 255 C GLY A 19 32.048 19.484 16.517 1.00 0.00 C ATOM 256 O GLY A 19 32.167 19.586 15.296 1.00 0.00 O ATOM 0 H GLY A 19 30.670 21.638 17.751 1.00 0.00 H new ATOM 0 HA2 GLY A 19 33.460 20.904 17.218 1.00 0.00 H new ATOM 0 HA3 GLY A 19 32.402 20.262 18.459 1.00 0.00 H new ATOM 260 N LYS A 20 31.534 18.382 17.091 1.00 0.00 N ATOM 261 CA LYS A 20 31.348 17.164 16.366 1.00 0.00 C ATOM 262 C LYS A 20 30.707 16.108 17.199 1.00 0.00 C ATOM 263 O LYS A 20 31.331 15.299 17.884 1.00 0.00 O ATOM 264 CB LYS A 20 32.627 16.560 15.761 1.00 0.00 C ATOM 265 CG LYS A 20 32.364 15.373 14.832 1.00 0.00 C ATOM 266 CD LYS A 20 33.429 14.280 14.950 1.00 0.00 C ATOM 267 CE LYS A 20 32.959 12.901 14.482 1.00 0.00 C ATOM 268 NZ LYS A 20 32.462 12.949 13.089 1.00 0.00 N ATOM 0 H LYS A 20 31.244 18.335 18.068 1.00 0.00 H new ATOM 0 HA LYS A 20 30.699 17.468 15.545 1.00 0.00 H new ATOM 0 HB2 LYS A 20 33.157 17.334 15.206 1.00 0.00 H new ATOM 0 HB3 LYS A 20 33.285 16.240 16.569 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.387 14.948 15.061 1.00 0.00 H new ATOM 0 HG3 LYS A 20 32.325 15.726 13.801 1.00 0.00 H new ATOM 0 HD2 LYS A 20 34.302 14.573 14.366 1.00 0.00 H new ATOM 0 HD3 LYS A 20 33.750 14.210 15.989 1.00 0.00 H new ATOM 0 HE2 LYS A 20 33.782 12.190 14.553 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.169 12.540 15.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.262 11.984 12.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.591 13.516 13.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 33.184 13.381 12.478 1.00 0.00 H new ATOM 282 N CYS A 21 29.363 16.075 17.175 1.00 0.00 N ATOM 283 CA CYS A 21 28.466 15.152 17.796 1.00 0.00 C ATOM 284 C CYS A 21 28.957 13.786 18.132 1.00 0.00 C ATOM 285 O CYS A 21 29.125 12.929 17.266 1.00 0.00 O ATOM 286 CB CYS A 21 27.292 15.004 16.812 1.00 0.00 C ATOM 287 SG CYS A 21 25.906 13.938 17.300 1.00 0.00 S ATOM 0 H CYS A 21 28.846 16.784 16.655 1.00 0.00 H new ATOM 0 HA CYS A 21 28.242 15.576 18.775 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.895 15.999 16.613 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.690 14.625 15.871 1.00 0.00 H new ATOM 292 N VAL A 22 29.209 13.544 19.431 1.00 0.00 N ATOM 293 CA VAL A 22 29.952 12.410 19.889 1.00 0.00 C ATOM 294 C VAL A 22 29.183 11.134 19.865 1.00 0.00 C ATOM 295 O VAL A 22 29.314 10.335 18.939 1.00 0.00 O ATOM 296 CB VAL A 22 30.791 12.663 21.107 1.00 0.00 C ATOM 297 CG1 VAL A 22 30.091 12.604 22.475 1.00 0.00 C ATOM 298 CG2 VAL A 22 32.007 11.721 21.088 1.00 0.00 C ATOM 0 H VAL A 22 28.888 14.153 20.183 1.00 0.00 H new ATOM 0 HA VAL A 22 30.714 12.242 19.128 1.00 0.00 H new ATOM 0 HB VAL A 22 31.077 13.711 21.023 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.816 12.806 23.264 1.00 0.00 H new ATOM 0 HG12 VAL A 22 29.298 13.351 22.511 1.00 0.00 H new ATOM 0 HG13 VAL A 22 29.662 11.613 22.622 1.00 0.00 H new ATOM 0 HG21 VAL A 22 32.620 11.901 21.971 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.665 10.686 21.088 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.598 11.908 20.192 1.00 0.00 H new ATOM 308 N ASN A 23 28.298 10.900 20.851 1.00 0.00 N ATOM 309 CA ASN A 23 27.209 9.976 20.773 1.00 0.00 C ATOM 310 C ASN A 23 25.946 10.766 20.742 1.00 0.00 C ATOM 311 O ASN A 23 24.950 10.355 20.150 1.00 0.00 O ATOM 312 CB ASN A 23 27.225 9.011 21.970 1.00 0.00 C ATOM 313 CG ASN A 23 26.422 7.743 21.714 1.00 0.00 C ATOM 314 OD1 ASN A 23 26.987 6.672 21.498 1.00 0.00 O ATOM 315 ND2 ASN A 23 25.066 7.834 21.754 1.00 0.00 N ATOM 0 H ASN A 23 28.345 11.381 21.749 1.00 0.00 H new ATOM 0 HA ASN A 23 27.293 9.368 19.872 1.00 0.00 H new ATOM 0 HB2 ASN A 23 28.256 8.743 22.201 1.00 0.00 H new ATOM 0 HB3 ASN A 23 26.824 9.519 22.847 1.00 0.00 H new ATOM 0 HD21 ASN A 23 24.494 7.003 21.603 1.00 0.00 H new ATOM 0 HD22 ASN A 23 24.620 8.733 21.935 1.00 0.00 H new ATOM 322 N GLY A 24 25.927 11.954 21.372 1.00 0.00 N ATOM 323 CA GLY A 24 24.701 12.672 21.537 1.00 0.00 C ATOM 324 C GLY A 24 24.923 14.055 22.047 1.00 0.00 C ATOM 325 O GLY A 24 24.025 14.710 22.574 1.00 0.00 O ATOM 0 H GLY A 24 26.750 12.413 21.763 1.00 0.00 H new ATOM 0 HA2 GLY A 24 24.178 12.718 20.582 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.055 12.131 22.228 1.00 0.00 H new ATOM 329 N ALA A 25 26.148 14.582 21.868 1.00 0.00 N ATOM 330 CA ALA A 25 26.529 15.909 22.243 1.00 0.00 C ATOM 331 C ALA A 25 27.859 16.185 21.630 1.00 0.00 C ATOM 332 O ALA A 25 28.699 15.310 21.418 1.00 0.00 O ATOM 333 CB ALA A 25 26.589 16.164 23.759 1.00 0.00 C ATOM 0 H ALA A 25 26.910 14.056 21.440 1.00 0.00 H new ATOM 0 HA ALA A 25 25.753 16.582 21.879 1.00 0.00 H new ATOM 0 HB1 ALA A 25 26.886 17.196 23.943 1.00 0.00 H new ATOM 0 HB2 ALA A 25 25.607 15.986 24.197 1.00 0.00 H new ATOM 0 HB3 ALA A 25 27.316 15.491 24.213 1.00 0.00 H new ATOM 339 N CYS A 26 28.018 17.443 21.184 1.00 0.00 N ATOM 340 CA CYS A 26 29.116 17.859 20.367 1.00 0.00 C ATOM 341 C CYS A 26 30.482 17.792 20.958 1.00 0.00 C ATOM 342 O CYS A 26 30.799 18.480 21.927 1.00 0.00 O ATOM 343 CB CYS A 26 28.854 19.298 19.893 1.00 0.00 C ATOM 344 SG CYS A 26 27.199 19.549 19.187 1.00 0.00 S ATOM 0 H CYS A 26 27.363 18.195 21.398 1.00 0.00 H new ATOM 0 HA CYS A 26 29.142 17.126 19.561 1.00 0.00 H new ATOM 0 HB2 CYS A 26 28.986 19.977 20.735 1.00 0.00 H new ATOM 0 HB3 CYS A 26 29.602 19.566 19.146 1.00 0.00 H new ATOM 349 N ASP A 27 31.332 16.970 20.316 1.00 0.00 N ATOM 350 CA ASP A 27 32.711 16.699 20.575 1.00 0.00 C ATOM 351 C ASP A 27 33.542 17.872 20.184 1.00 0.00 C ATOM 352 O ASP A 27 34.034 18.070 19.075 1.00 0.00 O ATOM 353 CB ASP A 27 33.250 15.430 19.890 1.00 0.00 C ATOM 354 CG ASP A 27 34.541 14.849 20.447 1.00 0.00 C ATOM 355 OD1 ASP A 27 34.535 14.249 21.555 1.00 0.00 O ATOM 356 OD2 ASP A 27 35.556 14.884 19.700 1.00 0.00 O ATOM 0 H ASP A 27 31.006 16.430 19.515 1.00 0.00 H new ATOM 0 HA ASP A 27 32.780 16.515 21.647 1.00 0.00 H new ATOM 0 HB2 ASP A 27 32.480 14.661 19.944 1.00 0.00 H new ATOM 0 HB3 ASP A 27 33.405 15.653 18.834 1.00 0.00 H new ATOM 361 N CYS A 28 33.639 18.733 21.214 1.00 0.00 N ATOM 362 CA CYS A 28 34.494 19.869 21.362 1.00 0.00 C ATOM 363 C CYS A 28 35.915 19.454 21.535 1.00 0.00 C ATOM 364 O CYS A 28 36.869 20.166 21.225 1.00 0.00 O ATOM 365 CB CYS A 28 34.106 20.706 22.592 1.00 0.00 C ATOM 366 SG CYS A 28 34.189 22.486 22.239 1.00 0.00 S ATOM 0 H CYS A 28 33.047 18.615 22.036 1.00 0.00 H new ATOM 0 HA CYS A 28 34.379 20.460 20.454 1.00 0.00 H new ATOM 0 HB2 CYS A 28 33.097 20.443 22.908 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.772 20.467 23.421 1.00 0.00 H new ATOM 371 N SER A 29 36.022 18.248 22.120 1.00 0.00 N ATOM 372 CA SER A 29 37.169 17.540 22.600 1.00 0.00 C ATOM 373 C SER A 29 38.478 17.670 21.836 1.00 0.00 C ATOM 374 O SER A 29 39.480 18.146 22.432 1.00 0.00 O ATOM 375 CB SER A 29 36.839 16.045 22.750 1.00 0.00 C ATOM 376 OG SER A 29 37.538 15.431 23.824 1.00 0.00 O ATOM 377 OXT SER A 29 38.547 17.280 20.639 1.00 0.00 O ATOM 0 H SER A 29 35.180 17.695 22.276 1.00 0.00 H new ATOM 0 HA SER A 29 37.368 18.041 23.547 1.00 0.00 H new ATOM 0 HB2 SER A 29 35.767 15.928 22.907 1.00 0.00 H new ATOM 0 HB3 SER A 29 37.083 15.529 21.822 1.00 0.00 H new ATOM 0 HG SER A 29 37.291 14.484 23.876 1.00 0.00 H new