USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 182 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 161:sc= -5.89! USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -0.0437 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.33 K(o=-13,f=-15!) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.0468 X(o=-13,f=-12) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -3.31! X(o=-13!,f=-12) USER MOD Set 2.1: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 30 MET CE :methyl -150:sc= -0.0471 (180deg=-0.766) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -44:sc= 1.05 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot -160:sc= -0.932 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 133 N PHE A 13 -6.330 -5.282 -4.409 1.00 0.00 N ATOM 134 CA PHE A 13 -5.676 -4.444 -5.406 1.00 0.00 C ATOM 135 C PHE A 13 -4.207 -4.228 -5.056 1.00 0.00 C ATOM 136 O PHE A 13 -3.884 -3.585 -4.058 1.00 0.00 O ATOM 137 CB PHE A 13 -6.390 -3.094 -5.516 1.00 0.00 C ATOM 138 CG PHE A 13 -7.887 -3.208 -5.534 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.525 -3.995 -6.479 1.00 0.00 C ATOM 140 CD2 PHE A 13 -8.657 -2.526 -4.605 1.00 0.00 C ATOM 141 CE1 PHE A 13 -9.903 -4.102 -6.497 1.00 0.00 C ATOM 142 CE2 PHE A 13 -10.036 -2.629 -4.618 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.659 -3.417 -5.566 1.00 0.00 C ATOM 0 HA PHE A 13 -5.731 -4.956 -6.367 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.092 -2.465 -4.678 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.061 -2.591 -6.425 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.939 -4.531 -7.210 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.175 -1.907 -3.863 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.388 -4.720 -7.238 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.625 -2.094 -3.888 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.736 -3.497 -5.579 1.00 0.00 H new ATOM 153 N GLU A 14 -3.321 -4.771 -5.886 1.00 0.00 N ATOM 154 CA GLU A 14 -1.886 -4.639 -5.663 1.00 0.00 C ATOM 155 C GLU A 14 -1.305 -3.511 -6.512 1.00 0.00 C ATOM 156 O GLU A 14 -1.752 -3.270 -7.633 1.00 0.00 O ATOM 157 CB GLU A 14 -1.174 -5.954 -5.986 1.00 0.00 C ATOM 158 CG GLU A 14 0.319 -5.922 -5.709 1.00 0.00 C ATOM 159 CD GLU A 14 1.023 -7.189 -6.154 1.00 0.00 C ATOM 160 OE1 GLU A 14 0.366 -8.251 -6.191 1.00 0.00 O ATOM 161 OE2 GLU A 14 2.230 -7.119 -6.465 1.00 0.00 O ATOM 0 H GLU A 14 -3.572 -5.306 -6.718 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.728 -4.398 -4.612 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.626 -6.755 -5.402 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.335 -6.196 -7.037 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.761 -5.067 -6.220 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.483 -5.775 -4.641 1.00 0.00 H new ATOM 168 N CYS A 15 -0.306 -2.824 -5.968 1.00 0.00 N ATOM 169 CA CYS A 15 0.337 -1.722 -6.673 1.00 0.00 C ATOM 170 C CYS A 15 1.317 -2.244 -7.720 1.00 0.00 C ATOM 171 O CYS A 15 2.247 -2.985 -7.402 1.00 0.00 O ATOM 172 CB CYS A 15 1.067 -0.813 -5.683 1.00 0.00 C ATOM 173 SG CYS A 15 1.705 0.727 -6.418 1.00 0.00 S ATOM 0 H CYS A 15 0.076 -3.011 -5.041 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.437 -1.147 -7.181 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.387 -0.560 -4.869 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.898 -1.365 -5.244 1.00 0.00 H new ATOM 0 HG CYS A 15 1.940 1.592 -5.477 1.00 0.00 H new ATOM 178 N THR A 16 1.102 -1.850 -8.972 1.00 0.00 N ATOM 179 CA THR A 16 1.965 -2.278 -10.066 1.00 0.00 C ATOM 180 C THR A 16 3.329 -1.603 -9.986 1.00 0.00 C ATOM 181 O THR A 16 4.254 -1.965 -10.713 1.00 0.00 O ATOM 182 CB THR A 16 1.331 -1.968 -11.435 1.00 0.00 C ATOM 183 OG1 THR A 16 -0.039 -2.386 -11.447 1.00 0.00 O ATOM 184 CG2 THR A 16 2.089 -2.667 -12.553 1.00 0.00 C ATOM 0 H THR A 16 0.338 -1.236 -9.253 1.00 0.00 H new ATOM 0 HA THR A 16 2.090 -3.356 -9.967 1.00 0.00 H new ATOM 0 HB THR A 16 1.383 -0.892 -11.599 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.435 -2.184 -12.320 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.623 -2.433 -13.510 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.124 -2.325 -12.560 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.064 -3.745 -12.391 1.00 0.00 H new ATOM 192 N GLU A 17 3.448 -0.621 -9.098 1.00 0.00 N ATOM 193 CA GLU A 17 4.701 0.104 -8.924 1.00 0.00 C ATOM 194 C GLU A 17 5.621 -0.625 -7.948 1.00 0.00 C ATOM 195 O GLU A 17 6.707 -1.073 -8.317 1.00 0.00 O ATOM 196 CB GLU A 17 4.430 1.523 -8.423 1.00 0.00 C ATOM 197 CG GLU A 17 3.513 2.325 -9.331 1.00 0.00 C ATOM 198 CD GLU A 17 2.050 2.177 -8.961 1.00 0.00 C ATOM 199 OE1 GLU A 17 1.428 1.182 -9.390 1.00 0.00 O ATOM 200 OE2 GLU A 17 1.527 3.054 -8.242 1.00 0.00 O ATOM 0 H GLU A 17 2.692 -0.309 -8.488 1.00 0.00 H new ATOM 0 HA GLU A 17 5.197 0.157 -9.893 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.987 1.470 -7.429 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.378 2.051 -8.321 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.791 3.378 -9.284 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.657 2.003 -10.362 1.00 0.00 H new ATOM 207 N CYS A 18 5.178 -0.740 -6.701 1.00 0.00 N ATOM 208 CA CYS A 18 5.959 -1.413 -5.670 1.00 0.00 C ATOM 209 C CYS A 18 5.477 -2.847 -5.472 1.00 0.00 C ATOM 210 O CYS A 18 6.278 -3.778 -5.402 1.00 0.00 O ATOM 211 CB CYS A 18 5.869 -0.645 -4.350 1.00 0.00 C ATOM 212 SG CYS A 18 4.175 -0.480 -3.700 1.00 0.00 S ATOM 0 H CYS A 18 4.281 -0.375 -6.379 1.00 0.00 H new ATOM 0 HA CYS A 18 6.999 -1.440 -5.996 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.485 -1.150 -3.606 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.291 0.350 -4.491 1.00 0.00 H new ATOM 0 HG CYS A 18 3.388 -0.052 -4.642 1.00 0.00 H new ATOM 217 N GLY A 19 4.162 -3.017 -5.382 1.00 0.00 N ATOM 218 CA GLY A 19 3.595 -4.339 -5.193 1.00 0.00 C ATOM 219 C GLY A 19 2.808 -4.454 -3.903 1.00 0.00 C ATOM 220 O GLY A 19 2.571 -5.555 -3.407 1.00 0.00 O ATOM 0 H GLY A 19 3.478 -2.262 -5.437 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.944 -4.575 -6.034 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.396 -5.078 -5.193 1.00 0.00 H new ATOM 224 N LYS A 20 2.403 -3.313 -3.356 1.00 0.00 N ATOM 225 CA LYS A 20 1.638 -3.288 -2.114 1.00 0.00 C ATOM 226 C LYS A 20 0.179 -3.651 -2.367 1.00 0.00 C ATOM 227 O LYS A 20 -0.446 -3.138 -3.295 1.00 0.00 O ATOM 228 CB LYS A 20 1.726 -1.905 -1.465 1.00 0.00 C ATOM 229 CG LYS A 20 1.382 -1.905 0.015 1.00 0.00 C ATOM 230 CD LYS A 20 1.916 -0.665 0.712 1.00 0.00 C ATOM 231 CE LYS A 20 1.332 -0.515 2.108 1.00 0.00 C ATOM 232 NZ LYS A 20 1.812 0.724 2.780 1.00 0.00 N ATOM 0 H LYS A 20 2.592 -2.393 -3.753 1.00 0.00 H new ATOM 0 HA LYS A 20 2.066 -4.028 -1.437 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.736 -1.515 -1.595 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.052 -1.225 -1.986 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.300 -1.955 0.138 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.798 -2.796 0.486 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.003 -0.722 0.775 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.677 0.218 0.120 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.244 -0.496 2.046 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.602 -1.383 2.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.391 0.790 3.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.848 0.695 2.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.532 1.554 2.219 1.00 0.00 H new ATOM 246 N ALA A 21 -0.359 -4.537 -1.535 1.00 0.00 N ATOM 247 CA ALA A 21 -1.746 -4.965 -1.667 1.00 0.00 C ATOM 248 C ALA A 21 -2.649 -4.207 -0.700 1.00 0.00 C ATOM 249 O ALA A 21 -2.446 -4.245 0.514 1.00 0.00 O ATOM 250 CB ALA A 21 -1.860 -6.464 -1.434 1.00 0.00 C ATOM 0 H ALA A 21 0.145 -4.972 -0.762 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.075 -4.740 -2.682 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.901 -6.770 -1.536 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.253 -6.994 -2.168 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.508 -6.704 -0.431 1.00 0.00 H new ATOM 256 N PHE A 22 -3.646 -3.517 -1.245 1.00 0.00 N ATOM 257 CA PHE A 22 -4.579 -2.748 -0.430 1.00 0.00 C ATOM 258 C PHE A 22 -5.976 -3.361 -0.478 1.00 0.00 C ATOM 259 O PHE A 22 -6.421 -3.842 -1.521 1.00 0.00 O ATOM 260 CB PHE A 22 -4.630 -1.296 -0.909 1.00 0.00 C ATOM 261 CG PHE A 22 -3.282 -0.638 -0.972 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.494 -0.750 -2.106 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.802 0.094 0.102 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.253 -0.146 -2.167 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.561 0.700 0.048 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.786 0.581 -1.089 1.00 0.00 C ATOM 0 H PHE A 22 -3.828 -3.475 -2.248 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.227 -2.771 0.601 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.088 -1.264 -1.898 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.274 -0.724 -0.241 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.854 -1.316 -2.952 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.405 0.192 0.992 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.648 -0.242 -3.057 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.198 1.266 0.893 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.183 1.055 -1.135 1.00 0.00 H new ATOM 276 N THR A 23 -6.664 -3.342 0.660 1.00 0.00 N ATOM 277 CA THR A 23 -8.008 -3.896 0.749 1.00 0.00 C ATOM 278 C THR A 23 -9.055 -2.870 0.332 1.00 0.00 C ATOM 279 O THR A 23 -10.255 -3.086 0.507 1.00 0.00 O ATOM 280 CB THR A 23 -8.322 -4.381 2.177 1.00 0.00 C ATOM 281 OG1 THR A 23 -9.610 -5.007 2.210 1.00 0.00 O ATOM 282 CG2 THR A 23 -8.291 -3.221 3.161 1.00 0.00 C ATOM 0 H THR A 23 -6.311 -2.949 1.533 1.00 0.00 H new ATOM 0 HA THR A 23 -8.045 -4.746 0.068 1.00 0.00 H new ATOM 0 HB THR A 23 -7.560 -5.104 2.467 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.249 -4.467 1.700 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.516 -3.587 4.163 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.301 -2.765 3.155 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.034 -2.478 2.871 1.00 0.00 H new ATOM 290 N ARG A 24 -8.594 -1.752 -0.222 1.00 0.00 N ATOM 291 CA ARG A 24 -9.492 -0.692 -0.664 1.00 0.00 C ATOM 292 C ARG A 24 -9.014 -0.090 -1.982 1.00 0.00 C ATOM 293 O ARG A 24 -7.866 0.338 -2.102 1.00 0.00 O ATOM 294 CB ARG A 24 -9.589 0.400 0.403 1.00 0.00 C ATOM 295 CG ARG A 24 -10.620 0.109 1.481 1.00 0.00 C ATOM 296 CD ARG A 24 -10.547 1.124 2.611 1.00 0.00 C ATOM 297 NE ARG A 24 -11.329 0.708 3.772 1.00 0.00 N ATOM 298 CZ ARG A 24 -11.091 1.132 5.008 1.00 0.00 C ATOM 299 NH1 ARG A 24 -10.098 1.979 5.243 1.00 0.00 N ATOM 300 NH2 ARG A 24 -11.847 0.708 6.013 1.00 0.00 N ATOM 0 H ARG A 24 -7.604 -1.558 -0.375 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.479 -1.127 -0.820 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.613 0.527 0.871 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.837 1.346 -0.079 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.618 0.121 1.044 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.459 -0.893 1.879 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.507 1.264 2.906 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.910 2.088 2.256 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.100 0.056 3.626 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.514 2.307 4.473 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.918 2.303 6.193 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.611 0.056 5.836 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.664 1.034 6.962 1.00 0.00 H new ATOM 314 N LYS A 25 -9.903 -0.061 -2.969 1.00 0.00 N ATOM 315 CA LYS A 25 -9.574 0.489 -4.279 1.00 0.00 C ATOM 316 C LYS A 25 -9.148 1.949 -4.165 1.00 0.00 C ATOM 317 O LYS A 25 -8.203 2.383 -4.825 1.00 0.00 O ATOM 318 CB LYS A 25 -10.774 0.369 -5.221 1.00 0.00 C ATOM 319 CG LYS A 25 -10.425 0.593 -6.683 1.00 0.00 C ATOM 320 CD LYS A 25 -9.938 -0.687 -7.342 1.00 0.00 C ATOM 321 CE LYS A 25 -11.089 -1.474 -7.949 1.00 0.00 C ATOM 322 NZ LYS A 25 -11.470 -0.954 -9.291 1.00 0.00 N ATOM 0 H LYS A 25 -10.857 -0.412 -2.887 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.741 -0.083 -4.687 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.215 -0.621 -5.109 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.533 1.092 -4.923 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.301 0.966 -7.214 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.654 1.360 -6.761 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.212 -0.444 -8.118 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.423 -1.304 -6.605 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.807 -2.523 -8.033 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.951 -1.428 -7.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.258 -1.517 -9.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.764 0.040 -9.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.655 -1.021 -9.934 1.00 0.00 H new ATOM 336 N SER A 26 -9.849 2.701 -3.323 1.00 0.00 N ATOM 337 CA SER A 26 -9.544 4.114 -3.124 1.00 0.00 C ATOM 338 C SER A 26 -8.202 4.286 -2.419 1.00 0.00 C ATOM 339 O SER A 26 -7.384 5.119 -2.810 1.00 0.00 O ATOM 340 CB SER A 26 -10.651 4.786 -2.310 1.00 0.00 C ATOM 341 OG SER A 26 -10.571 6.198 -2.410 1.00 0.00 O ATOM 0 H SER A 26 -10.632 2.356 -2.767 1.00 0.00 H new ATOM 0 HA SER A 26 -9.483 4.589 -4.103 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.624 4.448 -2.665 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.571 4.487 -1.265 1.00 0.00 H new ATOM 0 HG SER A 26 -11.290 6.605 -1.882 1.00 0.00 H new ATOM 347 N THR A 27 -7.983 3.491 -1.376 1.00 0.00 N ATOM 348 CA THR A 27 -6.742 3.555 -0.614 1.00 0.00 C ATOM 349 C THR A 27 -5.529 3.426 -1.528 1.00 0.00 C ATOM 350 O THR A 27 -4.591 4.221 -1.448 1.00 0.00 O ATOM 351 CB THR A 27 -6.683 2.450 0.457 1.00 0.00 C ATOM 352 OG1 THR A 27 -7.799 2.571 1.347 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.386 2.532 1.248 1.00 0.00 C ATOM 0 H THR A 27 -8.649 2.795 -1.040 1.00 0.00 H new ATOM 0 HA THR A 27 -6.722 4.528 -0.123 1.00 0.00 H new ATOM 0 HB THR A 27 -6.723 1.484 -0.046 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.604 2.098 2.183 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.367 1.742 1.998 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.539 2.411 0.572 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.321 3.502 1.741 1.00 0.00 H new ATOM 361 N LEU A 28 -5.552 2.421 -2.396 1.00 0.00 N ATOM 362 CA LEU A 28 -4.453 2.188 -3.327 1.00 0.00 C ATOM 363 C LEU A 28 -4.284 3.370 -4.276 1.00 0.00 C ATOM 364 O LEU A 28 -3.211 3.968 -4.354 1.00 0.00 O ATOM 365 CB LEU A 28 -4.699 0.908 -4.127 1.00 0.00 C ATOM 366 CG LEU A 28 -3.917 0.773 -5.434 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.421 0.741 -5.160 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.349 -0.477 -6.188 1.00 0.00 C ATOM 0 H LEU A 28 -6.320 1.754 -2.475 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.536 2.076 -2.748 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.458 0.055 -3.493 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.763 0.845 -4.355 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.134 1.642 -6.056 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.881 0.645 -6.102 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.122 1.664 -4.663 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.187 -0.109 -4.519 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.782 -0.557 -7.115 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.162 -1.356 -5.572 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.413 -0.414 -6.417 1.00 0.00 H new ATOM 380 N SER A 29 -5.352 3.703 -4.995 1.00 0.00 N ATOM 381 CA SER A 29 -5.321 4.813 -5.940 1.00 0.00 C ATOM 382 C SER A 29 -4.643 6.033 -5.324 1.00 0.00 C ATOM 383 O SER A 29 -4.022 6.832 -6.025 1.00 0.00 O ATOM 384 CB SER A 29 -6.741 5.174 -6.382 1.00 0.00 C ATOM 385 OG SER A 29 -6.738 5.773 -7.666 1.00 0.00 O ATOM 0 H SER A 29 -6.249 3.220 -4.941 1.00 0.00 H new ATOM 0 HA SER A 29 -4.745 4.500 -6.811 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.360 4.277 -6.397 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.188 5.857 -5.660 1.00 0.00 H new ATOM 0 HG SER A 29 -7.657 5.993 -7.927 1.00 0.00 H new ATOM 391 N MET A 30 -4.766 6.169 -4.008 1.00 0.00 N ATOM 392 CA MET A 30 -4.165 7.291 -3.296 1.00 0.00 C ATOM 393 C MET A 30 -2.688 7.028 -3.016 1.00 0.00 C ATOM 394 O MET A 30 -1.885 7.959 -2.942 1.00 0.00 O ATOM 395 CB MET A 30 -4.907 7.546 -1.983 1.00 0.00 C ATOM 396 CG MET A 30 -6.251 8.231 -2.168 1.00 0.00 C ATOM 397 SD MET A 30 -6.959 8.804 -0.612 1.00 0.00 S ATOM 398 CE MET A 30 -7.818 7.329 -0.067 1.00 0.00 C ATOM 0 H MET A 30 -5.276 5.516 -3.413 1.00 0.00 H new ATOM 0 HA MET A 30 -4.246 8.175 -3.928 1.00 0.00 H new ATOM 0 HB2 MET A 30 -5.060 6.596 -1.471 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.282 8.160 -1.335 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.132 9.079 -2.843 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.945 7.539 -2.645 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.688 7.613 0.525 1.00 0.00 H new ATOM 0 HE2 MET A 30 -8.141 6.754 -0.935 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.148 6.722 0.541 1.00 0.00 H new ATOM 408 N HIS A 31 -2.337 5.755 -2.862 1.00 0.00 N ATOM 409 CA HIS A 31 -0.957 5.371 -2.591 1.00 0.00 C ATOM 410 C HIS A 31 -0.114 5.440 -3.860 1.00 0.00 C ATOM 411 O HIS A 31 1.006 5.950 -3.845 1.00 0.00 O ATOM 412 CB HIS A 31 -0.904 3.959 -2.006 1.00 0.00 C ATOM 413 CG HIS A 31 0.377 3.238 -2.295 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.539 3.454 -1.584 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.675 2.300 -3.224 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.496 2.680 -2.064 1.00 0.00 C ATOM 417 NE2 HIS A 31 1.997 1.969 -3.059 1.00 0.00 N ATOM 0 H HIS A 31 -2.989 4.973 -2.920 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.547 6.073 -1.865 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.043 4.017 -0.926 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.736 3.378 -2.404 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.001 1.888 -3.958 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.513 2.636 -1.704 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.511 1.285 -3.615 1.00 0.00 H new ATOM 425 N GLN A 32 -0.660 4.924 -4.956 1.00 0.00 N ATOM 426 CA GLN A 32 0.043 4.926 -6.234 1.00 0.00 C ATOM 427 C GLN A 32 0.505 6.333 -6.598 1.00 0.00 C ATOM 428 O GLN A 32 1.432 6.509 -7.389 1.00 0.00 O ATOM 429 CB GLN A 32 -0.858 4.370 -7.337 1.00 0.00 C ATOM 430 CG GLN A 32 -1.221 2.907 -7.147 1.00 0.00 C ATOM 431 CD GLN A 32 -1.802 2.281 -8.400 1.00 0.00 C ATOM 432 OE1 GLN A 32 -1.276 1.295 -8.916 1.00 0.00 O ATOM 433 NE2 GLN A 32 -2.892 2.854 -8.897 1.00 0.00 N ATOM 0 H GLN A 32 -1.587 4.499 -4.985 1.00 0.00 H new ATOM 0 HA GLN A 32 0.922 4.288 -6.138 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.773 4.960 -7.379 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.358 4.490 -8.298 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.332 2.352 -6.847 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.941 2.818 -6.334 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.294 3.670 -8.436 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.327 2.478 -9.739 1.00 0.00 H new ATOM 442 N LYS A 33 -0.148 7.334 -6.017 1.00 0.00 N ATOM 443 CA LYS A 33 0.195 8.727 -6.279 1.00 0.00 C ATOM 444 C LYS A 33 1.620 9.030 -5.828 1.00 0.00 C ATOM 445 O LYS A 33 2.255 9.959 -6.330 1.00 0.00 O ATOM 446 CB LYS A 33 -0.787 9.658 -5.564 1.00 0.00 C ATOM 447 CG LYS A 33 -2.147 9.740 -6.235 1.00 0.00 C ATOM 448 CD LYS A 33 -2.804 11.090 -6.001 1.00 0.00 C ATOM 449 CE LYS A 33 -3.108 11.313 -4.527 1.00 0.00 C ATOM 450 NZ LYS A 33 -4.242 12.259 -4.332 1.00 0.00 N ATOM 0 H LYS A 33 -0.918 7.206 -5.361 1.00 0.00 H new ATOM 0 HA LYS A 33 0.129 8.896 -7.354 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.918 9.315 -4.538 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.355 10.658 -5.513 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.036 9.569 -7.306 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.791 8.949 -5.851 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.149 11.882 -6.363 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.727 11.152 -6.578 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.346 10.359 -4.057 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.221 11.702 -4.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.418 12.385 -3.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.005 13.177 -4.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.096 11.876 -4.786 1.00 0.00 H new ATOM 464 N ILE A 34 2.117 8.241 -4.882 1.00 0.00 N ATOM 465 CA ILE A 34 3.468 8.425 -4.367 1.00 0.00 C ATOM 466 C ILE A 34 4.511 8.084 -5.425 1.00 0.00 C ATOM 467 O ILE A 34 5.620 8.620 -5.415 1.00 0.00 O ATOM 468 CB ILE A 34 3.718 7.558 -3.119 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.033 6.117 -3.527 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.510 7.600 -2.194 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.364 5.216 -2.357 1.00 0.00 C ATOM 0 H ILE A 34 1.605 7.468 -4.457 1.00 0.00 H new ATOM 0 HA ILE A 34 3.561 9.476 -4.094 1.00 0.00 H new ATOM 0 HB ILE A 34 4.577 7.960 -2.582 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.178 5.704 -4.062 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.873 6.120 -4.222 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.702 6.982 -1.317 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.327 8.628 -1.881 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.635 7.220 -2.721 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.576 4.211 -2.721 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.238 5.605 -1.834 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.517 5.183 -1.672 1.00 0.00 H new ATOM 483 N HIS A 35 4.148 7.191 -6.340 1.00 0.00 N ATOM 484 CA HIS A 35 5.052 6.780 -7.409 1.00 0.00 C ATOM 485 C HIS A 35 5.012 7.773 -8.566 1.00 0.00 C ATOM 486 O HIS A 35 6.038 8.068 -9.181 1.00 0.00 O ATOM 487 CB HIS A 35 4.683 5.383 -7.908 1.00 0.00 C ATOM 488 CG HIS A 35 4.861 4.311 -6.877 1.00 0.00 C ATOM 489 ND1 HIS A 35 6.097 3.902 -6.422 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.950 3.565 -6.209 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.938 2.949 -5.521 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.645 2.726 -5.373 1.00 0.00 N ATOM 0 H HIS A 35 3.234 6.738 -6.363 1.00 0.00 H new ATOM 0 HA HIS A 35 6.065 6.758 -7.007 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.645 5.387 -8.240 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.295 5.144 -8.778 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.877 3.620 -6.314 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.731 2.439 -4.995 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.230 2.042 -4.741 1.00 0.00 H new