USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 186 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 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -2.19 X(o=-2.2,f=-1.9) USER MOD Set 2.1: A 15 CYS SG : rot 145:sc= -1.05! USER MOD Set 2.2: A 18 CYS SG : rot -54:sc= -2.42 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -5.06! K(o=-19!,f=-22) USER MOD Set 2.4: A 32 HIS : no HD1:sc= -2.43 K(o=-19,f=-19!) USER MOD Set 2.5: A 35 HIS : no HE2:sc= -7.74! C(o=-19!,f=-19!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0.017 X(o=0.017,f=-0.18) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.75 K(o=-1.8,f=-0.38) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -8.515 -10.413 -3.950 1.00 0.00 N ATOM 125 CA PRO A 12 -9.382 -10.097 -2.811 1.00 0.00 C ATOM 126 C PRO A 12 -9.152 -8.686 -2.282 1.00 0.00 C ATOM 127 O PRO A 12 -10.073 -8.044 -1.777 1.00 0.00 O ATOM 128 CB PRO A 12 -8.979 -11.135 -1.760 1.00 0.00 C ATOM 129 CG PRO A 12 -7.578 -11.503 -2.109 1.00 0.00 C ATOM 130 CD PRO A 12 -7.486 -11.409 -3.607 1.00 0.00 C ATOM 0 HA PRO A 12 -10.438 -10.131 -3.080 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.041 -10.723 -0.753 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.636 -12.004 -1.790 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.867 -10.829 -1.631 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.342 -12.510 -1.766 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.495 -11.090 -3.930 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.682 -12.370 -4.083 1.00 0.00 H new ATOM 138 N TYR A 13 -7.918 -8.208 -2.401 1.00 0.00 N ATOM 139 CA TYR A 13 -7.567 -6.872 -1.933 1.00 0.00 C ATOM 140 C TYR A 13 -7.369 -5.918 -3.107 1.00 0.00 C ATOM 141 O TYR A 13 -6.407 -6.039 -3.866 1.00 0.00 O ATOM 142 CB TYR A 13 -6.297 -6.925 -1.083 1.00 0.00 C ATOM 143 CG TYR A 13 -6.127 -8.223 -0.327 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.211 -8.840 0.285 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.882 -8.833 -0.225 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.060 -10.026 0.978 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.722 -10.019 0.464 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.814 -10.611 1.064 1.00 0.00 C ATOM 149 OH TYR A 13 -5.660 -11.793 1.752 1.00 0.00 O ATOM 0 H TYR A 13 -7.144 -8.726 -2.818 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.390 -6.500 -1.322 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.432 -6.774 -1.728 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.312 -6.099 -0.372 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.188 -8.385 0.218 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.025 -8.371 -0.693 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.913 -10.492 1.449 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.748 -10.480 0.533 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.721 -12.072 1.717 1.00 0.00 H new ATOM 159 N LYS A 14 -8.287 -4.968 -3.249 1.00 0.00 N ATOM 160 CA LYS A 14 -8.215 -3.989 -4.328 1.00 0.00 C ATOM 161 C LYS A 14 -8.188 -2.569 -3.773 1.00 0.00 C ATOM 162 O LYS A 14 -8.939 -2.236 -2.856 1.00 0.00 O ATOM 163 CB LYS A 14 -9.405 -4.156 -5.276 1.00 0.00 C ATOM 164 CG LYS A 14 -9.518 -3.050 -6.310 1.00 0.00 C ATOM 165 CD LYS A 14 -10.963 -2.805 -6.709 1.00 0.00 C ATOM 166 CE LYS A 14 -11.058 -1.973 -7.979 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.472 -1.697 -8.357 1.00 0.00 N ATOM 0 H LYS A 14 -9.090 -4.855 -2.630 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.291 -4.161 -4.881 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.319 -5.114 -5.789 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.324 -4.190 -4.690 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.089 -2.131 -5.910 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.936 -3.315 -7.193 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.467 -3.760 -6.860 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.484 -2.295 -5.899 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.530 -1.030 -7.836 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.560 -2.497 -8.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.494 -1.128 -9.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.970 -2.596 -8.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.941 -1.174 -7.590 1.00 0.00 H new ATOM 181 N CYS A 15 -7.321 -1.735 -4.337 1.00 0.00 N ATOM 182 CA CYS A 15 -7.197 -0.349 -3.900 1.00 0.00 C ATOM 183 C CYS A 15 -8.529 0.383 -4.030 1.00 0.00 C ATOM 184 O CYS A 15 -9.525 -0.193 -4.467 1.00 0.00 O ATOM 185 CB CYS A 15 -6.124 0.371 -4.718 1.00 0.00 C ATOM 186 SG CYS A 15 -5.240 1.674 -3.801 1.00 0.00 S ATOM 0 H CYS A 15 -6.693 -1.995 -5.098 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.904 -0.349 -2.850 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.401 -0.362 -5.074 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.589 0.813 -5.599 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.000 1.713 -4.190 1.00 0.00 H new ATOM 191 N GLN A 16 -8.538 1.656 -3.648 1.00 0.00 N ATOM 192 CA GLN A 16 -9.748 2.467 -3.722 1.00 0.00 C ATOM 193 C GLN A 16 -9.477 3.783 -4.445 1.00 0.00 C ATOM 194 O GLN A 16 -10.368 4.349 -5.079 1.00 0.00 O ATOM 195 CB GLN A 16 -10.288 2.744 -2.318 1.00 0.00 C ATOM 196 CG GLN A 16 -10.485 1.489 -1.484 1.00 0.00 C ATOM 197 CD GLN A 16 -11.659 0.653 -1.954 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.817 1.031 -1.773 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.366 -0.490 -2.564 1.00 0.00 N ATOM 0 H GLN A 16 -7.722 2.148 -3.284 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.495 1.910 -4.287 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.600 3.411 -1.798 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.240 3.268 -2.401 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.577 0.887 -1.521 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.638 1.770 -0.442 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.392 -0.764 -2.693 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.115 -1.093 -2.904 1.00 0.00 H new ATOM 208 N VAL A 17 -8.243 4.265 -4.344 1.00 0.00 N ATOM 209 CA VAL A 17 -7.855 5.514 -4.989 1.00 0.00 C ATOM 210 C VAL A 17 -7.640 5.317 -6.485 1.00 0.00 C ATOM 211 O VAL A 17 -8.040 6.152 -7.297 1.00 0.00 O ATOM 212 CB VAL A 17 -6.568 6.090 -4.368 1.00 0.00 C ATOM 213 CG1 VAL A 17 -6.813 6.511 -2.927 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.437 5.076 -4.451 1.00 0.00 C ATOM 0 H VAL A 17 -7.494 3.810 -3.822 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.672 6.218 -4.832 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.275 6.974 -4.935 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.893 6.915 -2.505 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.591 7.273 -2.898 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.130 5.646 -2.344 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.536 5.499 -4.008 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.718 4.173 -3.910 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.246 4.829 -5.495 1.00 0.00 H new ATOM 224 N CYS A 18 -7.006 4.205 -6.845 1.00 0.00 N ATOM 225 CA CYS A 18 -6.737 3.897 -8.244 1.00 0.00 C ATOM 226 C CYS A 18 -7.526 2.670 -8.692 1.00 0.00 C ATOM 227 O CYS A 18 -7.873 2.536 -9.864 1.00 0.00 O ATOM 228 CB CYS A 18 -5.240 3.660 -8.457 1.00 0.00 C ATOM 229 SG CYS A 18 -4.612 2.135 -7.683 1.00 0.00 S ATOM 0 H CYS A 18 -6.669 3.503 -6.186 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.052 4.750 -8.845 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.038 3.622 -9.527 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.688 4.511 -8.059 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.917 2.132 -6.419 1.00 0.00 H new ATOM 234 N GLY A 19 -7.807 1.776 -7.748 1.00 0.00 N ATOM 235 CA GLY A 19 -8.553 0.572 -8.064 1.00 0.00 C ATOM 236 C GLY A 19 -7.650 -0.603 -8.380 1.00 0.00 C ATOM 237 O GLY A 19 -8.052 -1.535 -9.077 1.00 0.00 O ATOM 0 H GLY A 19 -7.531 1.865 -6.770 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.197 0.316 -7.222 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.205 0.765 -8.916 1.00 0.00 H new ATOM 241 N LYS A 20 -6.424 -0.560 -7.869 1.00 0.00 N ATOM 242 CA LYS A 20 -5.460 -1.629 -8.100 1.00 0.00 C ATOM 243 C LYS A 20 -5.868 -2.899 -7.359 1.00 0.00 C ATOM 244 O LYS A 20 -6.868 -2.917 -6.642 1.00 0.00 O ATOM 245 CB LYS A 20 -4.064 -1.191 -7.652 1.00 0.00 C ATOM 246 CG LYS A 20 -3.258 -0.517 -8.749 1.00 0.00 C ATOM 247 CD LYS A 20 -2.679 -1.532 -9.720 1.00 0.00 C ATOM 248 CE LYS A 20 -1.301 -2.002 -9.280 1.00 0.00 C ATOM 249 NZ LYS A 20 -0.486 -2.485 -10.429 1.00 0.00 N ATOM 0 H LYS A 20 -6.074 0.205 -7.292 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.441 -1.843 -9.169 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.160 -0.506 -6.810 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.516 -2.062 -7.293 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.894 0.184 -9.290 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.450 0.064 -8.304 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.349 -2.388 -9.796 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.613 -1.090 -10.714 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.780 -1.184 -8.784 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.407 -2.803 -8.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.446 -2.796 -10.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.971 -3.283 -10.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.363 -1.714 -11.116 1.00 0.00 H new ATOM 263 N ALA A 21 -5.085 -3.959 -7.536 1.00 0.00 N ATOM 264 CA ALA A 21 -5.363 -5.231 -6.881 1.00 0.00 C ATOM 265 C ALA A 21 -4.078 -6.015 -6.637 1.00 0.00 C ATOM 266 O ALA A 21 -3.106 -5.881 -7.381 1.00 0.00 O ATOM 267 CB ALA A 21 -6.334 -6.053 -7.716 1.00 0.00 C ATOM 0 H ALA A 21 -4.254 -3.961 -8.127 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.819 -5.021 -5.914 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.533 -7.000 -7.215 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.267 -5.503 -7.835 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.898 -6.245 -8.696 1.00 0.00 H new ATOM 273 N PHE A 22 -4.079 -6.832 -5.589 1.00 0.00 N ATOM 274 CA PHE A 22 -2.912 -7.636 -5.245 1.00 0.00 C ATOM 275 C PHE A 22 -3.320 -8.878 -4.458 1.00 0.00 C ATOM 276 O PHE A 22 -3.926 -8.778 -3.391 1.00 0.00 O ATOM 277 CB PHE A 22 -1.916 -6.807 -4.432 1.00 0.00 C ATOM 278 CG PHE A 22 -1.731 -5.411 -4.955 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.744 -4.473 -4.840 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.542 -5.036 -5.560 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.576 -3.189 -5.321 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.368 -3.753 -6.043 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.386 -2.828 -5.922 1.00 0.00 C ATOM 0 H PHE A 22 -4.875 -6.955 -4.963 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.436 -7.955 -6.172 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.256 -6.757 -3.398 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.952 -7.315 -4.426 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.676 -4.749 -4.369 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.258 -5.755 -5.655 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.375 -2.468 -5.227 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.563 -3.474 -6.514 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.252 -1.824 -6.297 1.00 0.00 H new ATOM 293 N ARG A 23 -2.983 -10.047 -4.992 1.00 0.00 N ATOM 294 CA ARG A 23 -3.315 -11.309 -4.341 1.00 0.00 C ATOM 295 C ARG A 23 -2.791 -11.336 -2.908 1.00 0.00 C ATOM 296 O ARG A 23 -3.323 -12.046 -2.055 1.00 0.00 O ATOM 297 CB ARG A 23 -2.733 -12.483 -5.131 1.00 0.00 C ATOM 298 CG ARG A 23 -1.455 -12.141 -5.878 1.00 0.00 C ATOM 299 CD ARG A 23 -0.547 -13.353 -6.012 1.00 0.00 C ATOM 300 NE ARG A 23 0.736 -13.011 -6.621 1.00 0.00 N ATOM 301 CZ ARG A 23 1.587 -13.913 -7.097 1.00 0.00 C ATOM 302 NH1 ARG A 23 1.293 -15.204 -7.037 1.00 0.00 N ATOM 303 NH2 ARG A 23 2.735 -13.523 -7.636 1.00 0.00 N ATOM 0 H ARG A 23 -2.480 -10.147 -5.874 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.401 -11.401 -4.314 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.534 -13.307 -4.446 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.478 -12.834 -5.845 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.702 -11.759 -6.868 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.927 -11.346 -5.352 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.376 -13.789 -5.028 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.044 -14.113 -6.615 1.00 0.00 H new ATOM 0 HE ARG A 23 0.992 -12.026 -6.684 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.411 -15.508 -6.624 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.949 -15.894 -7.403 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.964 -12.530 -7.685 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.388 -14.216 -8.001 1.00 0.00 H new ATOM 317 N VAL A 24 -1.745 -10.557 -2.651 1.00 0.00 N ATOM 318 CA VAL A 24 -1.150 -10.491 -1.322 1.00 0.00 C ATOM 319 C VAL A 24 -1.465 -9.162 -0.644 1.00 0.00 C ATOM 320 O VAL A 24 -1.922 -8.218 -1.288 1.00 0.00 O ATOM 321 CB VAL A 24 0.378 -10.674 -1.382 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.736 -11.927 -2.167 1.00 0.00 C ATOM 323 CG2 VAL A 24 1.038 -9.447 -1.993 1.00 0.00 C ATOM 0 H VAL A 24 -1.292 -9.963 -3.346 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.584 -11.304 -0.740 1.00 0.00 H new ATOM 0 HB VAL A 24 0.752 -10.792 -0.365 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.820 -12.039 -2.198 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.295 -12.798 -1.683 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.350 -11.842 -3.183 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.118 -9.594 -2.028 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.660 -9.296 -3.004 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.810 -8.571 -1.386 1.00 0.00 H new ATOM 333 N SER A 25 -1.217 -9.096 0.660 1.00 0.00 N ATOM 334 CA SER A 25 -1.478 -7.884 1.427 1.00 0.00 C ATOM 335 C SER A 25 -0.211 -7.046 1.566 1.00 0.00 C ATOM 336 O SER A 25 -0.269 -5.818 1.628 1.00 0.00 O ATOM 337 CB SER A 25 -2.023 -8.239 2.812 1.00 0.00 C ATOM 338 OG SER A 25 -2.241 -7.073 3.588 1.00 0.00 O ATOM 0 H SER A 25 -0.836 -9.868 1.207 1.00 0.00 H new ATOM 0 HA SER A 25 -2.224 -7.297 0.890 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.957 -8.791 2.708 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.321 -8.895 3.326 1.00 0.00 H new ATOM 0 HG SER A 25 -2.591 -7.326 4.468 1.00 0.00 H new ATOM 344 N SER A 26 0.934 -7.720 1.615 1.00 0.00 N ATOM 345 CA SER A 26 2.217 -7.039 1.750 1.00 0.00 C ATOM 346 C SER A 26 2.475 -6.124 0.557 1.00 0.00 C ATOM 347 O SER A 26 2.935 -4.993 0.715 1.00 0.00 O ATOM 348 CB SER A 26 3.349 -8.060 1.879 1.00 0.00 C ATOM 349 OG SER A 26 3.333 -8.978 0.800 1.00 0.00 O ATOM 0 H SER A 26 0.999 -8.737 1.563 1.00 0.00 H new ATOM 0 HA SER A 26 2.183 -6.429 2.653 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.308 -7.543 1.906 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.251 -8.599 2.821 1.00 0.00 H new ATOM 0 HG SER A 26 4.067 -9.619 0.905 1.00 0.00 H new ATOM 355 N HIS A 27 2.175 -6.623 -0.639 1.00 0.00 N ATOM 356 CA HIS A 27 2.374 -5.851 -1.860 1.00 0.00 C ATOM 357 C HIS A 27 1.401 -4.677 -1.926 1.00 0.00 C ATOM 358 O HIS A 27 1.811 -3.524 -2.064 1.00 0.00 O ATOM 359 CB HIS A 27 2.196 -6.745 -3.088 1.00 0.00 C ATOM 360 CG HIS A 27 3.292 -7.751 -3.260 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.443 -8.512 -4.400 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.296 -8.118 -2.429 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.491 -9.305 -4.262 1.00 0.00 C ATOM 364 NE2 HIS A 27 5.026 -9.085 -3.074 1.00 0.00 N ATOM 0 H HIS A 27 1.794 -7.557 -0.788 1.00 0.00 H new ATOM 0 HA HIS A 27 3.390 -5.457 -1.850 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.243 -7.268 -3.011 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.146 -6.119 -3.979 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.487 -7.723 -1.442 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.849 -10.012 -4.995 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.848 -9.557 -2.697 1.00 0.00 H new ATOM 372 N LEU A 28 0.111 -4.979 -1.827 1.00 0.00 N ATOM 373 CA LEU A 28 -0.921 -3.949 -1.876 1.00 0.00 C ATOM 374 C LEU A 28 -0.599 -2.809 -0.915 1.00 0.00 C ATOM 375 O LEU A 28 -0.989 -1.664 -1.140 1.00 0.00 O ATOM 376 CB LEU A 28 -2.286 -4.550 -1.534 1.00 0.00 C ATOM 377 CG LEU A 28 -3.363 -3.559 -1.090 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.549 -2.469 -2.134 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.677 -4.282 -0.831 1.00 0.00 C ATOM 0 H LEU A 28 -0.245 -5.928 -1.712 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.951 -3.548 -2.889 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.653 -5.088 -2.408 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.149 -5.286 -0.742 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.039 -3.091 -0.161 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.319 -1.773 -1.801 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.610 -1.932 -2.271 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.851 -2.919 -3.080 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.432 -3.562 -0.516 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.006 -4.777 -1.745 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.535 -5.025 -0.047 1.00 0.00 H new ATOM 391 N VAL A 29 0.117 -3.131 0.158 1.00 0.00 N ATOM 392 CA VAL A 29 0.495 -2.134 1.152 1.00 0.00 C ATOM 393 C VAL A 29 1.531 -1.165 0.593 1.00 0.00 C ATOM 394 O VAL A 29 1.354 0.051 0.655 1.00 0.00 O ATOM 395 CB VAL A 29 1.061 -2.795 2.423 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.566 -1.739 3.395 1.00 0.00 C ATOM 397 CG2 VAL A 29 0.008 -3.675 3.079 1.00 0.00 C ATOM 0 H VAL A 29 0.447 -4.075 0.361 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.411 -1.585 1.409 1.00 0.00 H new ATOM 0 HB VAL A 29 1.904 -3.426 2.139 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.962 -2.225 4.287 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.354 -1.154 2.920 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.744 -1.080 3.676 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.425 -4.134 3.975 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.856 -3.068 3.350 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.301 -4.454 2.382 1.00 0.00 H new ATOM 407 N GLN A 30 2.611 -1.713 0.046 1.00 0.00 N ATOM 408 CA GLN A 30 3.676 -0.896 -0.525 1.00 0.00 C ATOM 409 C GLN A 30 3.145 -0.025 -1.659 1.00 0.00 C ATOM 410 O GLN A 30 3.712 1.024 -1.967 1.00 0.00 O ATOM 411 CB GLN A 30 4.811 -1.784 -1.037 1.00 0.00 C ATOM 412 CG GLN A 30 5.459 -2.629 0.049 1.00 0.00 C ATOM 413 CD GLN A 30 5.873 -1.811 1.256 1.00 0.00 C ATOM 414 OE1 GLN A 30 7.041 -1.452 1.406 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.915 -1.511 2.125 1.00 0.00 N ATOM 0 H GLN A 30 2.772 -2.718 -0.014 1.00 0.00 H new ATOM 0 HA GLN A 30 4.060 -0.245 0.260 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.424 -2.442 -1.815 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.572 -1.156 -1.500 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.762 -3.406 0.363 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.334 -3.132 -0.362 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.960 -1.829 1.961 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.134 -0.962 2.956 1.00 0.00 H new ATOM 424 N HIS A 31 2.055 -0.467 -2.277 1.00 0.00 N ATOM 425 CA HIS A 31 1.447 0.273 -3.378 1.00 0.00 C ATOM 426 C HIS A 31 0.567 1.402 -2.852 1.00 0.00 C ATOM 427 O HIS A 31 0.336 2.396 -3.542 1.00 0.00 O ATOM 428 CB HIS A 31 0.621 -0.667 -4.257 1.00 0.00 C ATOM 429 CG HIS A 31 -0.553 -0.001 -4.906 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.459 0.714 -6.081 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.855 0.053 -4.538 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.651 1.180 -6.407 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.516 0.793 -5.487 1.00 0.00 N ATOM 0 H HIS A 31 1.574 -1.333 -2.035 1.00 0.00 H new ATOM 0 HA HIS A 31 2.247 0.709 -3.977 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.264 -1.087 -5.031 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.266 -1.500 -3.651 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.398 0.860 -6.615 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.292 -0.401 -3.661 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.880 1.776 -7.278 1.00 0.00 H new ATOM 441 N HIS A 32 0.076 1.243 -1.627 1.00 0.00 N ATOM 442 CA HIS A 32 -0.780 2.250 -1.010 1.00 0.00 C ATOM 443 C HIS A 32 -0.006 3.540 -0.757 1.00 0.00 C ATOM 444 O HIS A 32 -0.573 4.538 -0.312 1.00 0.00 O ATOM 445 CB HIS A 32 -1.357 1.722 0.304 1.00 0.00 C ATOM 446 CG HIS A 32 -2.611 0.922 0.129 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.634 1.300 -0.715 1.00 0.00 N ATOM 448 CD2 HIS A 32 -3.004 -0.244 0.694 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.602 0.403 -0.660 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.244 -0.545 0.187 1.00 0.00 N ATOM 0 H HIS A 32 0.256 0.427 -1.042 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.598 2.467 -1.697 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.607 1.104 0.798 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.562 2.564 0.965 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.446 -0.829 1.410 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.529 0.439 -1.214 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.799 -1.367 0.426 1.00 0.00 H new ATOM 458 N SER A 33 1.291 3.512 -1.044 1.00 0.00 N ATOM 459 CA SER A 33 2.144 4.678 -0.844 1.00 0.00 C ATOM 460 C SER A 33 2.619 5.240 -2.181 1.00 0.00 C ATOM 461 O SER A 33 3.524 6.072 -2.231 1.00 0.00 O ATOM 462 CB SER A 33 3.349 4.312 0.025 1.00 0.00 C ATOM 463 OG SER A 33 2.969 4.148 1.380 1.00 0.00 O ATOM 0 H SER A 33 1.775 2.695 -1.416 1.00 0.00 H new ATOM 0 HA SER A 33 1.557 5.443 -0.336 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.801 3.391 -0.343 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.107 5.092 -0.052 1.00 0.00 H new ATOM 0 HG SER A 33 3.756 3.913 1.914 1.00 0.00 H new ATOM 469 N VAL A 34 2.000 4.778 -3.263 1.00 0.00 N ATOM 470 CA VAL A 34 2.357 5.234 -4.601 1.00 0.00 C ATOM 471 C VAL A 34 1.586 6.495 -4.976 1.00 0.00 C ATOM 472 O VAL A 34 1.974 7.224 -5.889 1.00 0.00 O ATOM 473 CB VAL A 34 2.085 4.146 -5.656 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.558 2.789 -5.158 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.606 4.107 -6.011 1.00 0.00 C ATOM 0 H VAL A 34 1.249 4.088 -3.239 1.00 0.00 H new ATOM 0 HA VAL A 34 3.424 5.455 -4.586 1.00 0.00 H new ATOM 0 HB VAL A 34 2.646 4.391 -6.558 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.357 2.033 -5.917 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.629 2.828 -4.958 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.027 2.533 -4.241 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.431 3.333 -6.758 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.023 3.887 -5.117 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.303 5.074 -6.413 1.00 0.00 H new ATOM 485 N HIS A 35 0.492 6.746 -4.264 1.00 0.00 N ATOM 486 CA HIS A 35 -0.334 7.921 -4.521 1.00 0.00 C ATOM 487 C HIS A 35 0.044 9.066 -3.587 1.00 0.00 C ATOM 488 O HIS A 35 -0.276 10.225 -3.849 1.00 0.00 O ATOM 489 CB HIS A 35 -1.814 7.576 -4.352 1.00 0.00 C ATOM 490 CG HIS A 35 -2.173 6.211 -4.854 1.00 0.00 C ATOM 491 ND1 HIS A 35 -2.145 5.870 -6.190 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.567 5.099 -4.191 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.509 4.607 -6.327 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.770 4.116 -5.129 1.00 0.00 N ATOM 0 H HIS A 35 0.157 6.152 -3.505 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.158 8.241 -5.548 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.077 7.646 -3.296 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.414 8.317 -4.880 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.884 6.495 -6.953 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.698 5.002 -3.123 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.581 4.068 -7.260 1.00 0.00 H new