USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 141 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 Set 1.1: A 18 CYS SG : rot -5:sc= -0.753 USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 7 LYS NZ :NH3+ -116:sc= 1.25 (180deg=0) USER MOD Set 2.2: A 25 TYR OH : rot 150:sc= 1.03 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0222 USER MOD Single : A 23 ASN : amide:sc= -0.792 K(o=-0.79,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 108 N LYS A 7 -2.604 -6.400 -6.331 1.00 0.00 N ATOM 109 CA LYS A 7 -3.995 -6.056 -6.073 1.00 0.00 C ATOM 110 C LYS A 7 -4.469 -6.731 -4.797 1.00 0.00 C ATOM 111 O LYS A 7 -4.063 -7.852 -4.492 1.00 0.00 O ATOM 112 CB LYS A 7 -4.894 -6.448 -7.252 1.00 0.00 C ATOM 113 CG LYS A 7 -4.562 -7.796 -7.877 1.00 0.00 C ATOM 114 CD LYS A 7 -3.928 -7.622 -9.248 1.00 0.00 C ATOM 115 CE LYS A 7 -4.893 -6.961 -10.221 1.00 0.00 C ATOM 116 NZ LYS A 7 -4.222 -6.544 -11.483 1.00 0.00 N ATOM 0 HA LYS A 7 -4.061 -4.975 -5.950 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.930 -6.464 -6.913 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.821 -5.678 -8.020 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.882 -8.345 -7.225 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.470 -8.393 -7.966 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.025 -7.017 -9.160 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.624 -8.594 -9.637 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.703 -7.653 -10.453 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.345 -6.090 -9.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.259 -5.508 -11.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.230 -6.855 -11.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.708 -6.977 -12.294 1.00 0.00 H new ATOM 130 N CYS A 8 -5.320 -6.046 -4.058 1.00 0.00 N ATOM 131 CA CYS A 8 -5.839 -6.579 -2.816 1.00 0.00 C ATOM 132 C CYS A 8 -7.360 -6.675 -2.854 1.00 0.00 C ATOM 133 O CYS A 8 -8.031 -5.877 -3.506 1.00 0.00 O ATOM 134 CB CYS A 8 -5.378 -5.720 -1.633 1.00 0.00 C ATOM 135 SG CYS A 8 -5.625 -3.929 -1.858 1.00 0.00 S ATOM 0 H CYS A 8 -5.667 -5.117 -4.298 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.445 -7.587 -2.687 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.914 -6.038 -0.739 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.319 -5.908 -1.454 1.00 0.00 H new ATOM 140 N ARG A 9 -7.889 -7.668 -2.154 1.00 0.00 N ATOM 141 CA ARG A 9 -9.330 -7.899 -2.086 1.00 0.00 C ATOM 142 C ARG A 9 -9.826 -7.353 -0.763 1.00 0.00 C ATOM 143 O ARG A 9 -11.012 -7.106 -0.556 1.00 0.00 O ATOM 144 CB ARG A 9 -9.644 -9.398 -2.178 1.00 0.00 C ATOM 145 CG ARG A 9 -9.393 -10.031 -3.543 1.00 0.00 C ATOM 146 CD ARG A 9 -7.944 -9.900 -3.996 1.00 0.00 C ATOM 147 NE ARG A 9 -7.585 -10.901 -5.001 1.00 0.00 N ATOM 148 CZ ARG A 9 -7.016 -12.073 -4.710 1.00 0.00 C ATOM 149 NH1 ARG A 9 -6.622 -12.336 -3.467 1.00 0.00 N ATOM 150 NH2 ARG A 9 -6.807 -12.968 -5.671 1.00 0.00 N ATOM 0 H ARG A 9 -7.336 -8.336 -1.618 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.824 -7.400 -2.920 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.045 -9.925 -1.435 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.690 -9.551 -1.911 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.663 -11.086 -3.504 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.044 -9.562 -4.281 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.782 -8.903 -4.405 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.285 -10.001 -3.134 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.781 -10.691 -5.980 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.754 -11.641 -2.732 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.188 -13.233 -3.249 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.081 -12.759 -6.631 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.372 -13.863 -5.448 1.00 0.00 H new ATOM 164 N ARG A 10 -8.862 -7.157 0.109 1.00 0.00 N ATOM 165 CA ARG A 10 -9.060 -6.615 1.436 1.00 0.00 C ATOM 166 C ARG A 10 -7.698 -6.222 1.962 1.00 0.00 C ATOM 167 O ARG A 10 -6.693 -6.434 1.283 1.00 0.00 O ATOM 168 CB ARG A 10 -9.724 -7.627 2.377 1.00 0.00 C ATOM 169 CG ARG A 10 -8.914 -8.894 2.578 1.00 0.00 C ATOM 170 CD ARG A 10 -9.714 -9.982 3.276 1.00 0.00 C ATOM 171 NE ARG A 10 -10.871 -10.429 2.490 1.00 0.00 N ATOM 172 CZ ARG A 10 -10.794 -11.058 1.307 1.00 0.00 C ATOM 173 NH1 ARG A 10 -9.619 -11.262 0.714 1.00 0.00 N ATOM 174 NH2 ARG A 10 -11.909 -11.465 0.705 1.00 0.00 N ATOM 0 H ARG A 10 -7.887 -7.378 -0.092 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.730 -5.757 1.387 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.890 -7.155 3.345 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.704 -7.892 1.979 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.571 -9.261 1.611 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.025 -8.665 3.166 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.064 -10.834 3.475 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.058 -9.611 4.242 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.800 -10.248 2.871 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.760 -10.938 1.159 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.578 -11.742 -0.185 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.815 -11.298 1.143 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.858 -11.944 -0.194 1.00 0.00 H new ATOM 188 N ASP A 11 -7.659 -5.649 3.145 1.00 0.00 N ATOM 189 CA ASP A 11 -6.394 -5.215 3.732 1.00 0.00 C ATOM 190 C ASP A 11 -5.447 -6.398 3.936 1.00 0.00 C ATOM 191 O ASP A 11 -4.240 -6.283 3.747 1.00 0.00 O ATOM 192 CB ASP A 11 -6.635 -4.504 5.061 1.00 0.00 C ATOM 193 CG ASP A 11 -5.659 -3.366 5.283 1.00 0.00 C ATOM 194 OD1 ASP A 11 -4.931 -3.014 4.328 1.00 0.00 O ATOM 195 OD2 ASP A 11 -5.642 -2.811 6.398 1.00 0.00 O ATOM 0 H ASP A 11 -8.480 -5.470 3.723 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.927 -4.517 3.037 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.654 -4.117 5.085 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.547 -5.221 5.877 1.00 0.00 H new ATOM 200 N SER A 12 -6.017 -7.535 4.323 1.00 0.00 N ATOM 201 CA SER A 12 -5.255 -8.758 4.572 1.00 0.00 C ATOM 202 C SER A 12 -4.480 -9.237 3.338 1.00 0.00 C ATOM 203 O SER A 12 -3.439 -9.879 3.471 1.00 0.00 O ATOM 204 CB SER A 12 -6.208 -9.852 5.043 1.00 0.00 C ATOM 205 OG SER A 12 -7.133 -9.334 5.987 1.00 0.00 O ATOM 0 H SER A 12 -7.021 -7.636 4.473 1.00 0.00 H new ATOM 0 HA SER A 12 -4.515 -8.535 5.341 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.744 -10.267 4.190 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.641 -10.668 5.491 1.00 0.00 H new ATOM 0 HG SER A 12 -7.738 -10.048 6.278 1.00 0.00 H new ATOM 211 N ASP A 13 -4.993 -8.937 2.146 1.00 0.00 N ATOM 212 CA ASP A 13 -4.340 -9.350 0.902 1.00 0.00 C ATOM 213 C ASP A 13 -3.035 -8.592 0.692 1.00 0.00 C ATOM 214 O ASP A 13 -2.223 -8.955 -0.160 1.00 0.00 O ATOM 215 CB ASP A 13 -5.260 -9.119 -0.302 1.00 0.00 C ATOM 216 CG ASP A 13 -6.442 -10.071 -0.344 1.00 0.00 C ATOM 217 OD1 ASP A 13 -7.195 -10.135 0.646 1.00 0.00 O ATOM 218 OD2 ASP A 13 -6.646 -10.729 -1.385 1.00 0.00 O ATOM 0 H ASP A 13 -5.857 -8.411 2.014 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.123 -10.415 0.987 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.629 -8.094 -0.278 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.681 -9.228 -1.219 1.00 0.00 H new ATOM 223 N CYS A 14 -2.841 -7.537 1.465 1.00 0.00 N ATOM 224 CA CYS A 14 -1.642 -6.730 1.360 1.00 0.00 C ATOM 225 C CYS A 14 -0.686 -7.045 2.508 1.00 0.00 C ATOM 226 O CYS A 14 -1.117 -7.293 3.634 1.00 0.00 O ATOM 227 CB CYS A 14 -2.006 -5.245 1.362 1.00 0.00 C ATOM 228 SG CYS A 14 -0.763 -4.181 0.564 1.00 0.00 S ATOM 0 H CYS A 14 -3.502 -7.220 2.174 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.142 -6.967 0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.962 -5.114 0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.144 -4.916 2.392 1.00 0.00 H new ATOM 233 N PRO A 15 0.633 -7.043 2.240 1.00 0.00 N ATOM 234 CA PRO A 15 1.649 -7.324 3.256 1.00 0.00 C ATOM 235 C PRO A 15 1.654 -6.275 4.363 1.00 0.00 C ATOM 236 O PRO A 15 1.248 -5.136 4.152 1.00 0.00 O ATOM 237 CB PRO A 15 2.965 -7.288 2.474 1.00 0.00 C ATOM 238 CG PRO A 15 2.664 -6.454 1.283 1.00 0.00 C ATOM 239 CD PRO A 15 1.236 -6.761 0.931 1.00 0.00 C ATOM 0 HA PRO A 15 1.471 -8.274 3.760 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.769 -6.855 3.069 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.284 -8.290 2.187 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.795 -5.394 1.502 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.333 -6.694 0.456 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.752 -5.920 0.435 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.160 -7.615 0.258 1.00 0.00 H new ATOM 247 N GLY A 16 2.110 -6.685 5.538 1.00 0.00 N ATOM 248 CA GLY A 16 2.155 -5.807 6.702 1.00 0.00 C ATOM 249 C GLY A 16 2.863 -4.481 6.466 1.00 0.00 C ATOM 250 O GLY A 16 2.531 -3.485 7.101 1.00 0.00 O ATOM 0 H GLY A 16 2.457 -7.628 5.712 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.135 -5.606 7.029 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.654 -6.331 7.517 1.00 0.00 H new ATOM 254 N ALA A 17 3.845 -4.465 5.571 1.00 0.00 N ATOM 255 CA ALA A 17 4.599 -3.245 5.279 1.00 0.00 C ATOM 256 C ALA A 17 3.796 -2.259 4.425 1.00 0.00 C ATOM 257 O ALA A 17 4.294 -1.197 4.049 1.00 0.00 O ATOM 258 CB ALA A 17 5.907 -3.595 4.586 1.00 0.00 C ATOM 0 H ALA A 17 4.139 -5.281 5.034 1.00 0.00 H new ATOM 0 HA ALA A 17 4.809 -2.754 6.230 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.462 -2.681 4.372 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.502 -4.237 5.235 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.696 -4.118 3.653 1.00 0.00 H new ATOM 264 N CYS A 18 2.556 -2.607 4.117 1.00 0.00 N ATOM 265 CA CYS A 18 1.700 -1.753 3.308 1.00 0.00 C ATOM 266 C CYS A 18 0.245 -1.930 3.713 1.00 0.00 C ATOM 267 O CYS A 18 -0.060 -2.672 4.644 1.00 0.00 O ATOM 268 CB CYS A 18 1.869 -2.089 1.823 1.00 0.00 C ATOM 269 SG CYS A 18 3.570 -1.966 1.217 1.00 0.00 S ATOM 0 H CYS A 18 2.119 -3.478 4.416 1.00 0.00 H new ATOM 0 HA CYS A 18 1.990 -0.715 3.473 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.507 -3.102 1.649 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.238 -1.420 1.238 1.00 0.00 H new ATOM 0 HG CYS A 18 4.333 -1.494 2.158 1.00 0.00 H new ATOM 275 N ILE A 19 -0.641 -1.253 3.002 1.00 0.00 N ATOM 276 CA ILE A 19 -2.073 -1.337 3.267 1.00 0.00 C ATOM 277 C ILE A 19 -2.842 -1.367 1.954 1.00 0.00 C ATOM 278 O ILE A 19 -2.336 -0.918 0.914 1.00 0.00 O ATOM 279 CB ILE A 19 -2.618 -0.172 4.141 1.00 0.00 C ATOM 280 CG1 ILE A 19 -2.344 1.202 3.502 1.00 0.00 C ATOM 281 CG2 ILE A 19 -2.048 -0.241 5.552 1.00 0.00 C ATOM 282 CD1 ILE A 19 -0.948 1.745 3.741 1.00 0.00 C ATOM 0 H ILE A 19 -0.394 -0.634 2.230 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.220 -2.258 3.831 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.700 -0.289 4.202 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.511 1.128 2.427 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.069 1.918 3.889 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.443 0.584 6.145 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.331 -1.187 6.013 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.961 -0.169 5.509 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.847 2.715 3.255 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.779 1.857 4.812 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.213 1.054 3.328 1.00 0.00 H new ATOM 294 N CYS A 20 -4.049 -1.906 1.998 1.00 0.00 N ATOM 295 CA CYS A 20 -4.891 -2.003 0.816 1.00 0.00 C ATOM 296 C CYS A 20 -5.518 -0.648 0.494 1.00 0.00 C ATOM 297 O CYS A 20 -6.231 -0.068 1.313 1.00 0.00 O ATOM 298 CB CYS A 20 -5.981 -3.056 1.036 1.00 0.00 C ATOM 299 SG CYS A 20 -6.989 -3.429 -0.438 1.00 0.00 S ATOM 0 H CYS A 20 -4.471 -2.286 2.846 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.274 -2.305 -0.030 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.512 -3.977 1.382 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.641 -2.715 1.834 1.00 0.00 H new ATOM 304 N ARG A 21 -5.244 -0.147 -0.701 1.00 0.00 N ATOM 305 CA ARG A 21 -5.778 1.136 -1.135 1.00 0.00 C ATOM 306 C ARG A 21 -7.209 0.988 -1.635 1.00 0.00 C ATOM 307 O ARG A 21 -7.705 -0.121 -1.823 1.00 0.00 O ATOM 308 CB ARG A 21 -4.911 1.744 -2.236 1.00 0.00 C ATOM 309 CG ARG A 21 -3.443 1.859 -1.862 1.00 0.00 C ATOM 310 CD ARG A 21 -2.581 2.203 -3.067 1.00 0.00 C ATOM 311 NE ARG A 21 -2.915 3.509 -3.640 1.00 0.00 N ATOM 312 CZ ARG A 21 -2.290 4.041 -4.692 1.00 0.00 C ATOM 313 NH1 ARG A 21 -1.300 3.378 -5.285 1.00 0.00 N ATOM 314 NH2 ARG A 21 -2.654 5.235 -5.150 1.00 0.00 N ATOM 0 H ARG A 21 -4.653 -0.611 -1.390 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.772 1.803 -0.273 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.001 1.135 -3.136 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.293 2.735 -2.482 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.321 2.626 -1.097 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.103 0.919 -1.428 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.531 2.196 -2.773 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.703 1.433 -3.829 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.670 4.043 -3.209 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.018 2.462 -4.935 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.823 3.786 -6.089 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.412 5.746 -4.697 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.175 5.640 -5.954 1.00 0.00 H new ATOM 328 N GLY A 22 -7.857 2.121 -1.853 1.00 0.00 N ATOM 329 CA GLY A 22 -9.228 2.132 -2.330 1.00 0.00 C ATOM 330 C GLY A 22 -9.383 1.563 -3.728 1.00 0.00 C ATOM 331 O GLY A 22 -10.444 1.054 -4.077 1.00 0.00 O ATOM 0 H GLY A 22 -7.453 3.046 -1.706 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -9.849 1.559 -1.641 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.601 3.156 -2.319 1.00 0.00 H new ATOM 335 N ASN A 23 -8.332 1.659 -4.536 1.00 0.00 N ATOM 336 CA ASN A 23 -8.378 1.154 -5.909 1.00 0.00 C ATOM 337 C ASN A 23 -8.073 -0.344 -5.976 1.00 0.00 C ATOM 338 O ASN A 23 -7.747 -0.866 -7.042 1.00 0.00 O ATOM 339 CB ASN A 23 -7.406 1.931 -6.805 1.00 0.00 C ATOM 340 CG ASN A 23 -5.955 1.775 -6.389 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.556 2.198 -5.304 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.156 1.167 -7.251 1.00 0.00 N ATOM 0 H ASN A 23 -7.442 2.079 -4.269 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.394 1.304 -6.273 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.521 1.592 -7.834 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.671 2.988 -6.787 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.170 1.034 -7.026 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.526 0.831 -8.140 1.00 0.00 H new ATOM 349 N GLY A 24 -8.210 -1.027 -4.845 1.00 0.00 N ATOM 350 CA GLY A 24 -7.978 -2.462 -4.790 1.00 0.00 C ATOM 351 C GLY A 24 -6.538 -2.869 -5.058 1.00 0.00 C ATOM 352 O GLY A 24 -6.283 -3.953 -5.581 1.00 0.00 O ATOM 0 H GLY A 24 -8.481 -0.608 -3.955 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.271 -2.829 -3.806 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.624 -2.952 -5.518 1.00 0.00 H new ATOM 356 N TYR A 25 -5.592 -2.025 -4.672 1.00 0.00 N ATOM 357 CA TYR A 25 -4.176 -2.335 -4.852 1.00 0.00 C ATOM 358 C TYR A 25 -3.397 -1.981 -3.604 1.00 0.00 C ATOM 359 O TYR A 25 -3.833 -1.172 -2.790 1.00 0.00 O ATOM 360 CB TYR A 25 -3.547 -1.596 -6.038 1.00 0.00 C ATOM 361 CG TYR A 25 -3.839 -2.191 -7.403 1.00 0.00 C ATOM 362 CD1 TYR A 25 -5.125 -2.224 -7.925 1.00 0.00 C ATOM 363 CD2 TYR A 25 -2.809 -2.720 -8.172 1.00 0.00 C ATOM 364 CE1 TYR A 25 -5.378 -2.766 -9.171 1.00 0.00 C ATOM 365 CE2 TYR A 25 -3.053 -3.264 -9.418 1.00 0.00 C ATOM 366 CZ TYR A 25 -4.338 -3.285 -9.913 1.00 0.00 C ATOM 367 OH TYR A 25 -4.583 -3.828 -11.157 1.00 0.00 O ATOM 0 H TYR A 25 -5.775 -1.123 -4.233 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.125 -3.405 -5.053 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.896 -0.564 -6.028 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.467 -1.568 -5.896 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.942 -1.819 -7.347 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.800 -2.705 -7.788 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.385 -2.783 -9.561 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.240 -3.671 -10.001 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.795 -3.708 -11.727 1.00 0.00 H new ATOM 377 N CYS A 26 -2.243 -2.591 -3.475 1.00 0.00 N ATOM 378 CA CYS A 26 -1.363 -2.361 -2.337 1.00 0.00 C ATOM 379 C CYS A 26 -0.738 -0.973 -2.364 1.00 0.00 C ATOM 380 O CYS A 26 -0.370 -0.460 -3.422 1.00 0.00 O ATOM 381 CB CYS A 26 -0.256 -3.411 -2.302 1.00 0.00 C ATOM 382 SG CYS A 26 -0.674 -4.892 -1.337 1.00 0.00 S ATOM 0 H CYS A 26 -1.881 -3.262 -4.152 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.978 -2.437 -1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.020 -3.710 -3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.645 -2.961 -1.886 1.00 0.00 H new ATOM 387 N GLY A 27 -0.614 -0.378 -1.187 1.00 0.00 N ATOM 388 CA GLY A 27 -0.020 0.933 -1.071 1.00 0.00 C ATOM 389 C GLY A 27 0.892 1.015 0.132 1.00 0.00 C ATOM 390 O GLY A 27 0.519 0.577 1.219 1.00 0.00 O ATOM 0 H GLY A 27 -0.918 -0.787 -0.303 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.545 1.161 -1.975 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.805 1.685 -0.988 1.00 0.00 H new ATOM 394 N SER A 28 2.086 1.554 -0.064 1.00 0.00 N ATOM 395 CA SER A 28 3.057 1.680 1.012 1.00 0.00 C ATOM 396 C SER A 28 2.552 2.628 2.094 1.00 0.00 C ATOM 397 O SER A 28 1.959 3.664 1.798 1.00 0.00 O ATOM 398 CB SER A 28 4.391 2.180 0.457 1.00 0.00 C ATOM 399 OG SER A 28 4.876 1.313 -0.553 1.00 0.00 O ATOM 0 H SER A 28 2.407 1.913 -0.963 1.00 0.00 H new ATOM 0 HA SER A 28 3.201 0.697 1.460 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.267 3.184 0.051 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.121 2.250 1.263 1.00 0.00 H new ATOM 0 HG SER A 28 5.729 1.654 -0.894 1.00 0.00 H new