USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 174 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 15 CYS SG : rot 165:sc= -0.258 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= 0.13 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 134:sc= -0.125 (180deg=-0.708) USER MOD Set 1.4: A 31 HIS : no HE2:sc= -2.83! X(o=-6.4!,f=-6.4) USER MOD Set 1.5: A 32 MET CE :methyl -141:sc= -0.151 (180deg=-0.362) USER MOD Set 1.6: A 35 HIS : no HD1:sc= -3.21 K(o=-6.4,f=-9.6!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0108 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 134 N TYR A 13 -6.655 -3.197 1.955 1.00 0.00 N ATOM 135 CA TYR A 13 -5.495 -2.360 1.669 1.00 0.00 C ATOM 136 C TYR A 13 -5.867 -1.218 0.728 1.00 0.00 C ATOM 137 O TYR A 13 -6.856 -1.295 0.000 1.00 0.00 O ATOM 138 CB TYR A 13 -4.374 -3.198 1.054 1.00 0.00 C ATOM 139 CG TYR A 13 -4.173 -4.533 1.735 1.00 0.00 C ATOM 140 CD1 TYR A 13 -3.506 -4.623 2.950 1.00 0.00 C ATOM 141 CD2 TYR A 13 -4.652 -5.706 1.162 1.00 0.00 C ATOM 142 CE1 TYR A 13 -3.320 -5.841 3.574 1.00 0.00 C ATOM 143 CE2 TYR A 13 -4.472 -6.928 1.780 1.00 0.00 C ATOM 144 CZ TYR A 13 -3.805 -6.991 2.986 1.00 0.00 C ATOM 145 OH TYR A 13 -3.623 -8.206 3.605 1.00 0.00 O ATOM 0 HA TYR A 13 -5.146 -1.933 2.609 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.594 -3.367 -0.000 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.443 -2.633 1.099 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.126 -3.725 3.415 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.174 -5.661 0.217 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.797 -5.893 4.518 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.851 -7.829 1.322 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.025 -8.914 3.060 1.00 0.00 H new ATOM 155 N GLY A 14 -5.064 -0.158 0.749 1.00 0.00 N ATOM 156 CA GLY A 14 -5.324 0.986 -0.107 1.00 0.00 C ATOM 157 C GLY A 14 -4.478 2.188 0.261 1.00 0.00 C ATOM 158 O GLY A 14 -4.304 2.498 1.440 1.00 0.00 O ATOM 0 H GLY A 14 -4.239 -0.071 1.343 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.129 0.712 -1.144 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.379 1.254 -0.041 1.00 0.00 H new ATOM 162 N CYS A 15 -3.948 2.869 -0.750 1.00 0.00 N ATOM 163 CA CYS A 15 -3.114 4.043 -0.529 1.00 0.00 C ATOM 164 C CYS A 15 -3.951 5.221 -0.039 1.00 0.00 C ATOM 165 O CYS A 15 -4.671 5.850 -0.815 1.00 0.00 O ATOM 166 CB CYS A 15 -2.381 4.425 -1.816 1.00 0.00 C ATOM 167 SG CYS A 15 -1.504 6.019 -1.729 1.00 0.00 S ATOM 0 H CYS A 15 -4.082 2.627 -1.732 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.381 3.796 0.239 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.664 3.641 -2.059 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.101 4.463 -2.634 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.674 6.113 -2.725 1.00 0.00 H new ATOM 172 N SER A 16 -3.852 5.514 1.254 1.00 0.00 N ATOM 173 CA SER A 16 -4.602 6.614 1.848 1.00 0.00 C ATOM 174 C SER A 16 -3.836 7.927 1.719 1.00 0.00 C ATOM 175 O SER A 16 -3.847 8.756 2.629 1.00 0.00 O ATOM 176 CB SER A 16 -4.894 6.323 3.321 1.00 0.00 C ATOM 177 OG SER A 16 -6.047 7.020 3.760 1.00 0.00 O ATOM 0 H SER A 16 -3.260 5.005 1.910 1.00 0.00 H new ATOM 0 HA SER A 16 -5.545 6.710 1.310 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.037 5.252 3.462 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.037 6.612 3.929 1.00 0.00 H new ATOM 0 HG SER A 16 -6.213 6.816 4.704 1.00 0.00 H new ATOM 183 N GLU A 17 -3.173 8.109 0.581 1.00 0.00 N ATOM 184 CA GLU A 17 -2.400 9.320 0.333 1.00 0.00 C ATOM 185 C GLU A 17 -2.875 10.017 -0.939 1.00 0.00 C ATOM 186 O GLU A 17 -3.296 11.174 -0.907 1.00 0.00 O ATOM 187 CB GLU A 17 -0.911 8.988 0.220 1.00 0.00 C ATOM 188 CG GLU A 17 -0.047 10.183 -0.144 1.00 0.00 C ATOM 189 CD GLU A 17 0.302 11.040 1.058 1.00 0.00 C ATOM 190 OE1 GLU A 17 0.496 10.472 2.153 1.00 0.00 O ATOM 191 OE2 GLU A 17 0.379 12.276 0.904 1.00 0.00 O ATOM 0 H GLU A 17 -3.156 7.434 -0.183 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.551 9.995 1.175 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.566 8.577 1.169 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.777 8.211 -0.532 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.872 9.832 -0.614 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.569 10.793 -0.881 1.00 0.00 H new ATOM 198 N CYS A 18 -2.804 9.305 -2.058 1.00 0.00 N ATOM 199 CA CYS A 18 -3.225 9.853 -3.342 1.00 0.00 C ATOM 200 C CYS A 18 -4.622 9.362 -3.712 1.00 0.00 C ATOM 201 O CYS A 18 -5.458 10.132 -4.182 1.00 0.00 O ATOM 202 CB CYS A 18 -2.229 9.465 -4.437 1.00 0.00 C ATOM 203 SG CYS A 18 -2.264 7.699 -4.881 1.00 0.00 S ATOM 0 H CYS A 18 -2.459 8.346 -2.102 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.253 10.939 -3.254 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.436 10.057 -5.328 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.223 9.726 -4.108 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.003 6.982 -3.829 1.00 0.00 H new ATOM 208 N GLY A 19 -4.866 8.073 -3.495 1.00 0.00 N ATOM 209 CA GLY A 19 -6.162 7.500 -3.811 1.00 0.00 C ATOM 210 C GLY A 19 -6.053 6.266 -4.684 1.00 0.00 C ATOM 211 O GLY A 19 -6.816 6.101 -5.637 1.00 0.00 O ATOM 0 H GLY A 19 -4.190 7.416 -3.106 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.677 7.242 -2.886 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.772 8.247 -4.318 1.00 0.00 H new ATOM 215 N LYS A 20 -5.102 5.397 -4.362 1.00 0.00 N ATOM 216 CA LYS A 20 -4.894 4.171 -5.124 1.00 0.00 C ATOM 217 C LYS A 20 -5.287 2.947 -4.303 1.00 0.00 C ATOM 218 O LYS A 20 -5.204 2.959 -3.075 1.00 0.00 O ATOM 219 CB LYS A 20 -3.431 4.058 -5.559 1.00 0.00 C ATOM 220 CG LYS A 20 -3.236 3.254 -6.833 1.00 0.00 C ATOM 221 CD LYS A 20 -2.023 3.732 -7.613 1.00 0.00 C ATOM 222 CE LYS A 20 -2.390 4.837 -8.592 1.00 0.00 C ATOM 223 NZ LYS A 20 -2.326 6.183 -7.958 1.00 0.00 N ATOM 0 H LYS A 20 -4.462 5.519 -3.577 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.528 4.212 -6.010 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.026 5.059 -5.706 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.857 3.596 -4.756 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.117 2.199 -6.584 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.126 3.336 -7.456 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.264 4.095 -6.920 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.585 2.894 -8.156 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.713 4.805 -9.446 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.395 4.663 -8.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.823 6.840 -8.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.291 6.534 -7.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.820 6.116 -7.052 1.00 0.00 H new ATOM 237 N ALA A 21 -5.714 1.892 -4.989 1.00 0.00 N ATOM 238 CA ALA A 21 -6.116 0.660 -4.323 1.00 0.00 C ATOM 239 C ALA A 21 -5.366 -0.541 -4.890 1.00 0.00 C ATOM 240 O ALA A 21 -4.904 -0.514 -6.031 1.00 0.00 O ATOM 241 CB ALA A 21 -7.618 0.455 -4.454 1.00 0.00 C ATOM 0 H ALA A 21 -5.790 1.866 -6.006 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.863 0.748 -3.267 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.904 -0.469 -3.952 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.141 1.294 -3.995 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.886 0.393 -5.509 1.00 0.00 H new ATOM 247 N PHE A 22 -5.246 -1.592 -4.086 1.00 0.00 N ATOM 248 CA PHE A 22 -4.550 -2.801 -4.507 1.00 0.00 C ATOM 249 C PHE A 22 -5.241 -4.046 -3.958 1.00 0.00 C ATOM 250 O PHE A 22 -6.221 -3.950 -3.220 1.00 0.00 O ATOM 251 CB PHE A 22 -3.093 -2.766 -4.040 1.00 0.00 C ATOM 252 CG PHE A 22 -2.393 -1.475 -4.357 1.00 0.00 C ATOM 253 CD1 PHE A 22 -2.617 -0.344 -3.589 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.513 -1.393 -5.423 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.974 0.846 -3.878 1.00 0.00 C ATOM 256 CE2 PHE A 22 -0.867 -0.207 -5.717 1.00 0.00 C ATOM 257 CZ PHE A 22 -1.099 0.914 -4.944 1.00 0.00 C ATOM 0 H PHE A 22 -5.622 -1.630 -3.139 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.575 -2.843 -5.596 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.061 -2.933 -2.963 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.550 -3.588 -4.506 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.302 -0.392 -2.755 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.329 -2.266 -6.032 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.156 1.720 -3.271 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.182 -0.157 -6.550 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.597 1.842 -5.173 1.00 0.00 H new ATOM 267 N SER A 23 -4.724 -5.214 -4.326 1.00 0.00 N ATOM 268 CA SER A 23 -5.293 -6.478 -3.875 1.00 0.00 C ATOM 269 C SER A 23 -4.505 -7.039 -2.695 1.00 0.00 C ATOM 270 O SER A 23 -5.082 -7.553 -1.737 1.00 0.00 O ATOM 271 CB SER A 23 -5.308 -7.492 -5.021 1.00 0.00 C ATOM 272 OG SER A 23 -3.991 -7.825 -5.425 1.00 0.00 O ATOM 0 H SER A 23 -3.912 -5.311 -4.935 1.00 0.00 H new ATOM 0 HA SER A 23 -6.317 -6.292 -3.550 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.834 -8.393 -4.706 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.858 -7.081 -5.867 1.00 0.00 H new ATOM 0 HG SER A 23 -4.028 -8.476 -6.157 1.00 0.00 H new ATOM 278 N SER A 24 -3.182 -6.936 -2.773 1.00 0.00 N ATOM 279 CA SER A 24 -2.313 -7.435 -1.714 1.00 0.00 C ATOM 280 C SER A 24 -1.500 -6.301 -1.097 1.00 0.00 C ATOM 281 O SER A 24 -1.382 -5.220 -1.675 1.00 0.00 O ATOM 282 CB SER A 24 -1.373 -8.511 -2.261 1.00 0.00 C ATOM 283 OG SER A 24 -0.789 -9.261 -1.210 1.00 0.00 O ATOM 0 H SER A 24 -2.689 -6.512 -3.558 1.00 0.00 H new ATOM 0 HA SER A 24 -2.942 -7.871 -0.938 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.925 -9.177 -2.924 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.589 -8.044 -2.858 1.00 0.00 H new ATOM 0 HG SER A 24 -0.194 -9.943 -1.586 1.00 0.00 H new ATOM 289 N LYS A 25 -0.942 -6.554 0.081 1.00 0.00 N ATOM 290 CA LYS A 25 -0.139 -5.557 0.778 1.00 0.00 C ATOM 291 C LYS A 25 1.129 -5.234 -0.006 1.00 0.00 C ATOM 292 O LYS A 25 1.437 -4.068 -0.253 1.00 0.00 O ATOM 293 CB LYS A 25 0.228 -6.054 2.178 1.00 0.00 C ATOM 294 CG LYS A 25 0.986 -5.033 3.008 1.00 0.00 C ATOM 295 CD LYS A 25 1.754 -5.694 4.140 1.00 0.00 C ATOM 296 CE LYS A 25 0.867 -5.928 5.353 1.00 0.00 C ATOM 297 NZ LYS A 25 1.487 -6.879 6.318 1.00 0.00 N ATOM 0 H LYS A 25 -1.031 -7.442 0.574 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.733 -4.647 0.866 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.684 -6.333 2.706 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.833 -6.956 2.087 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.678 -4.485 2.369 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.286 -4.305 3.418 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.162 -6.645 3.798 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.600 -5.067 4.422 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.675 -4.978 5.852 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.098 -6.318 5.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.852 -7.012 7.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.647 -7.794 5.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.396 -6.496 6.648 1.00 0.00 H new ATOM 311 N SER A 26 1.860 -6.274 -0.395 1.00 0.00 N ATOM 312 CA SER A 26 3.095 -6.101 -1.149 1.00 0.00 C ATOM 313 C SER A 26 2.936 -5.017 -2.212 1.00 0.00 C ATOM 314 O SER A 26 3.725 -4.074 -2.276 1.00 0.00 O ATOM 315 CB SER A 26 3.505 -7.420 -1.807 1.00 0.00 C ATOM 316 OG SER A 26 3.860 -8.387 -0.834 1.00 0.00 O ATOM 0 H SER A 26 1.618 -7.245 -0.200 1.00 0.00 H new ATOM 0 HA SER A 26 3.875 -5.792 -0.454 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.683 -7.797 -2.416 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.347 -7.249 -2.478 1.00 0.00 H new ATOM 0 HG SER A 26 4.116 -9.221 -1.280 1.00 0.00 H new ATOM 322 N TYR A 27 1.910 -5.160 -3.043 1.00 0.00 N ATOM 323 CA TYR A 27 1.647 -4.196 -4.105 1.00 0.00 C ATOM 324 C TYR A 27 1.514 -2.785 -3.539 1.00 0.00 C ATOM 325 O TYR A 27 2.112 -1.838 -4.052 1.00 0.00 O ATOM 326 CB TYR A 27 0.374 -4.575 -4.864 1.00 0.00 C ATOM 327 CG TYR A 27 0.601 -5.600 -5.952 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.544 -5.386 -6.950 1.00 0.00 C ATOM 329 CD2 TYR A 27 -0.127 -6.783 -5.982 1.00 0.00 C ATOM 330 CE1 TYR A 27 1.753 -6.319 -7.947 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.077 -7.722 -6.974 1.00 0.00 C ATOM 332 CZ TYR A 27 1.018 -7.486 -7.955 1.00 0.00 C ATOM 333 OH TYR A 27 1.224 -8.418 -8.945 1.00 0.00 O ATOM 0 H TYR A 27 1.247 -5.934 -3.002 1.00 0.00 H new ATOM 0 HA TYR A 27 2.491 -4.214 -4.794 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.358 -4.964 -4.157 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.056 -3.677 -5.307 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.123 -4.475 -6.946 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.865 -6.972 -5.216 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.488 -6.136 -8.716 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.497 -8.637 -6.982 1.00 0.00 H new ATOM 0 HH TYR A 27 0.627 -9.182 -8.804 1.00 0.00 H new ATOM 343 N LEU A 28 0.726 -2.653 -2.478 1.00 0.00 N ATOM 344 CA LEU A 28 0.514 -1.358 -1.840 1.00 0.00 C ATOM 345 C LEU A 28 1.839 -0.742 -1.403 1.00 0.00 C ATOM 346 O LEU A 28 2.067 0.455 -1.582 1.00 0.00 O ATOM 347 CB LEU A 28 -0.414 -1.509 -0.633 1.00 0.00 C ATOM 348 CG LEU A 28 -0.508 -0.298 0.296 1.00 0.00 C ATOM 349 CD1 LEU A 28 -1.139 0.882 -0.427 1.00 0.00 C ATOM 350 CD2 LEU A 28 -1.303 -0.646 1.546 1.00 0.00 C ATOM 0 H LEU A 28 0.224 -3.426 -2.041 1.00 0.00 H new ATOM 0 HA LEU A 28 0.049 -0.694 -2.568 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.415 -1.742 -0.996 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.080 -2.366 -0.048 1.00 0.00 H new ATOM 0 HG LEU A 28 0.501 -0.016 0.597 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.198 1.734 0.250 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.530 1.146 -1.292 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.142 0.612 -0.758 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.360 0.227 2.196 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.310 -0.954 1.263 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.810 -1.461 2.076 1.00 0.00 H new ATOM 362 N ILE A 29 2.710 -1.568 -0.833 1.00 0.00 N ATOM 363 CA ILE A 29 4.014 -1.104 -0.374 1.00 0.00 C ATOM 364 C ILE A 29 4.832 -0.535 -1.528 1.00 0.00 C ATOM 365 O ILE A 29 5.182 0.646 -1.530 1.00 0.00 O ATOM 366 CB ILE A 29 4.811 -2.239 0.295 1.00 0.00 C ATOM 367 CG1 ILE A 29 4.005 -2.851 1.442 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.149 -1.720 0.799 1.00 0.00 C ATOM 369 CD1 ILE A 29 4.308 -4.314 1.681 1.00 0.00 C ATOM 0 H ILE A 29 2.537 -2.561 -0.678 1.00 0.00 H new ATOM 0 HA ILE A 29 3.830 -0.319 0.359 1.00 0.00 H new ATOM 0 HB ILE A 29 5.000 -3.016 -0.446 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.207 -2.292 2.356 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.942 -2.739 1.229 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.701 -2.534 1.269 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.726 -1.327 -0.038 1.00 0.00 H new ATOM 0 HG23 ILE A 29 5.981 -0.927 1.528 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.700 -4.681 2.508 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.079 -4.885 0.781 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.364 -4.432 1.926 1.00 0.00 H new ATOM 381 N ILE A 30 5.130 -1.381 -2.508 1.00 0.00 N ATOM 382 CA ILE A 30 5.905 -0.961 -3.670 1.00 0.00 C ATOM 383 C ILE A 30 5.439 0.400 -4.178 1.00 0.00 C ATOM 384 O ILE A 30 6.228 1.175 -4.718 1.00 0.00 O ATOM 385 CB ILE A 30 5.803 -1.986 -4.815 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.323 -3.350 -4.355 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.577 -1.500 -6.031 1.00 0.00 C ATOM 388 CD1 ILE A 30 5.775 -4.507 -5.160 1.00 0.00 C ATOM 0 H ILE A 30 4.847 -2.361 -2.521 1.00 0.00 H new ATOM 0 HA ILE A 30 6.944 -0.890 -3.348 1.00 0.00 H new ATOM 0 HB ILE A 30 4.755 -2.093 -5.095 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.411 -3.356 -4.420 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.065 -3.493 -3.306 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.496 -2.235 -6.832 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.165 -0.549 -6.368 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.626 -1.367 -5.766 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.186 -5.442 -4.779 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.688 -4.527 -5.075 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.055 -4.387 -6.207 1.00 0.00 H new ATOM 400 N HIS A 31 4.153 0.684 -3.998 1.00 0.00 N ATOM 401 CA HIS A 31 3.583 1.953 -4.437 1.00 0.00 C ATOM 402 C HIS A 31 3.979 3.083 -3.490 1.00 0.00 C ATOM 403 O HIS A 31 4.393 4.155 -3.928 1.00 0.00 O ATOM 404 CB HIS A 31 2.059 1.851 -4.517 1.00 0.00 C ATOM 405 CG HIS A 31 1.381 3.170 -4.724 1.00 0.00 C ATOM 406 ND1 HIS A 31 1.305 3.793 -5.952 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.743 3.984 -3.851 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.651 4.934 -5.825 1.00 0.00 C ATOM 409 NE2 HIS A 31 0.299 5.073 -4.560 1.00 0.00 N ATOM 0 H HIS A 31 3.487 0.054 -3.552 1.00 0.00 H new ATOM 0 HA HIS A 31 3.978 2.177 -5.428 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.790 1.181 -5.334 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.684 1.399 -3.598 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.693 3.430 -6.822 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.608 3.810 -2.794 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.440 5.634 -6.620 1.00 0.00 H new ATOM 417 N MET A 32 3.848 2.833 -2.191 1.00 0.00 N ATOM 418 CA MET A 32 4.193 3.829 -1.184 1.00 0.00 C ATOM 419 C MET A 32 5.580 4.409 -1.445 1.00 0.00 C ATOM 420 O MET A 32 5.868 5.546 -1.072 1.00 0.00 O ATOM 421 CB MET A 32 4.141 3.211 0.214 1.00 0.00 C ATOM 422 CG MET A 32 2.761 3.263 0.850 1.00 0.00 C ATOM 423 SD MET A 32 2.490 4.771 1.801 1.00 0.00 S ATOM 424 CE MET A 32 1.402 5.673 0.700 1.00 0.00 C ATOM 0 H MET A 32 3.506 1.950 -1.812 1.00 0.00 H new ATOM 0 HA MET A 32 3.464 4.637 -1.244 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.466 2.172 0.156 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.849 3.731 0.859 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.003 3.189 0.070 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.633 2.399 1.502 1.00 0.00 H new ATOM 0 HE1 MET A 32 1.665 6.731 0.715 1.00 0.00 H new ATOM 0 HE2 MET A 32 1.508 5.287 -0.314 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.370 5.551 1.028 1.00 0.00 H new ATOM 434 N ARG A 33 6.435 3.619 -2.087 1.00 0.00 N ATOM 435 CA ARG A 33 7.792 4.054 -2.396 1.00 0.00 C ATOM 436 C ARG A 33 7.799 5.489 -2.913 1.00 0.00 C ATOM 437 O ARG A 33 8.679 6.280 -2.571 1.00 0.00 O ATOM 438 CB ARG A 33 8.425 3.124 -3.433 1.00 0.00 C ATOM 439 CG ARG A 33 8.609 1.698 -2.940 1.00 0.00 C ATOM 440 CD ARG A 33 9.652 1.620 -1.837 1.00 0.00 C ATOM 441 NE ARG A 33 10.965 2.068 -2.293 1.00 0.00 N ATOM 442 CZ ARG A 33 11.915 2.511 -1.477 1.00 0.00 C ATOM 443 NH1 ARG A 33 11.699 2.565 -0.170 1.00 0.00 N ATOM 444 NH2 ARG A 33 13.084 2.902 -1.968 1.00 0.00 N ATOM 0 H ARG A 33 6.212 2.675 -2.403 1.00 0.00 H new ATOM 0 HA ARG A 33 8.377 4.014 -1.477 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.802 3.113 -4.327 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.395 3.526 -3.726 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.658 1.314 -2.571 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.909 1.060 -3.772 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.333 2.231 -0.993 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.724 0.593 -1.478 1.00 0.00 H new ATOM 0 HE ARG A 33 11.164 2.039 -3.293 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.802 2.266 0.211 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.430 2.906 0.454 1.00 0.00 H new ATOM 0 HH21 ARG A 33 13.254 2.863 -2.973 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.813 3.242 -1.340 1.00 0.00 H new ATOM 458 N THR A 34 6.812 5.820 -3.740 1.00 0.00 N ATOM 459 CA THR A 34 6.705 7.158 -4.306 1.00 0.00 C ATOM 460 C THR A 34 6.327 8.178 -3.238 1.00 0.00 C ATOM 461 O THR A 34 6.916 9.257 -3.159 1.00 0.00 O ATOM 462 CB THR A 34 5.662 7.208 -5.439 1.00 0.00 C ATOM 463 OG1 THR A 34 5.928 8.319 -6.301 1.00 0.00 O ATOM 464 CG2 THR A 34 4.254 7.323 -4.873 1.00 0.00 C ATOM 0 H THR A 34 6.075 5.179 -4.033 1.00 0.00 H new ATOM 0 HA THR A 34 7.685 7.408 -4.713 1.00 0.00 H new ATOM 0 HB THR A 34 5.733 6.282 -6.010 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.262 8.343 -7.019 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.535 7.357 -5.691 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.044 6.460 -4.241 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.173 8.235 -4.281 1.00 0.00 H new ATOM 472 N HIS A 35 5.341 7.830 -2.417 1.00 0.00 N ATOM 473 CA HIS A 35 4.885 8.716 -1.351 1.00 0.00 C ATOM 474 C HIS A 35 5.876 8.725 -0.191 1.00 0.00 C ATOM 475 O HIS A 35 6.557 9.723 0.048 1.00 0.00 O ATOM 476 CB HIS A 35 3.505 8.284 -0.855 1.00 0.00 C ATOM 477 CG HIS A 35 2.430 8.408 -1.890 1.00 0.00 C ATOM 478 ND1 HIS A 35 2.149 9.589 -2.545 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.566 7.491 -2.384 1.00 0.00 C ATOM 480 CE1 HIS A 35 1.157 9.392 -3.395 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.786 8.127 -3.317 1.00 0.00 N ATOM 0 H HIS A 35 4.843 6.942 -2.469 1.00 0.00 H new ATOM 0 HA HIS A 35 4.817 9.726 -1.756 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.557 7.248 -0.519 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.235 8.887 0.012 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.502 6.452 -2.097 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.723 10.139 -4.044 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.041 7.693 -3.862 1.00 0.00 H new