USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 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 15 CYS SG : rot 117:sc= -1.44! USER MOD Set 1.2: A 18 CYS SG : rot -61:sc= -1.6 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -6.28! K(o=-14!,f=-15) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -2.63! C(o=-14!,f=-15!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.04! X(o=-14!,f=-14) 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= 0.368 X(o=0.37,f=0) 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 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -3.78! C(o=-3.8!,f=-3.8!) USER MOD Single : A 30 GLN : amide:sc= -1.87 K(o=-1.9,f=-0.34) USER MOD Single : A 33 SER OG : rot -62:sc= 0.567 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -8.473 -10.777 -4.038 1.00 0.00 N ATOM 125 CA PRO A 12 -9.323 -10.436 -2.894 1.00 0.00 C ATOM 126 C PRO A 12 -9.131 -8.994 -2.438 1.00 0.00 C ATOM 127 O PRO A 12 -10.050 -8.375 -1.901 1.00 0.00 O ATOM 128 CB PRO A 12 -8.858 -11.407 -1.805 1.00 0.00 C ATOM 129 CG PRO A 12 -7.454 -11.743 -2.172 1.00 0.00 C ATOM 130 CD PRO A 12 -7.401 -11.718 -3.674 1.00 0.00 C ATOM 0 HA PRO A 12 -10.383 -10.519 -3.135 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.910 -10.949 -0.817 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.484 -12.299 -1.776 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.756 -11.023 -1.745 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.174 -12.724 -1.788 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.430 -11.380 -4.036 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.573 -12.707 -4.099 1.00 0.00 H new ATOM 138 N TYR A 13 -7.933 -8.464 -2.656 1.00 0.00 N ATOM 139 CA TYR A 13 -7.620 -7.094 -2.265 1.00 0.00 C ATOM 140 C TYR A 13 -7.566 -6.179 -3.485 1.00 0.00 C ATOM 141 O TYR A 13 -7.075 -6.566 -4.545 1.00 0.00 O ATOM 142 CB TYR A 13 -6.287 -7.046 -1.517 1.00 0.00 C ATOM 143 CG TYR A 13 -6.033 -8.261 -0.653 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.071 -8.880 0.031 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.755 -8.790 -0.522 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.844 -9.990 0.822 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.518 -9.900 0.265 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.566 -10.496 0.936 1.00 0.00 C ATOM 149 OH TYR A 13 -5.335 -11.602 1.722 1.00 0.00 O ATOM 0 H TYR A 13 -7.162 -8.962 -3.101 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.412 -6.742 -1.604 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.477 -6.949 -2.240 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.263 -6.154 -0.891 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.073 -8.487 -0.057 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.932 -8.325 -1.045 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.663 -10.459 1.348 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.518 -10.299 0.355 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.382 -11.831 1.693 1.00 0.00 H new ATOM 159 N LYS A 14 -8.073 -4.962 -3.325 1.00 0.00 N ATOM 160 CA LYS A 14 -8.082 -3.988 -4.411 1.00 0.00 C ATOM 161 C LYS A 14 -8.147 -2.565 -3.865 1.00 0.00 C ATOM 162 O LYS A 14 -8.984 -2.252 -3.017 1.00 0.00 O ATOM 163 CB LYS A 14 -9.269 -4.243 -5.343 1.00 0.00 C ATOM 164 CG LYS A 14 -9.467 -3.157 -6.386 1.00 0.00 C ATOM 165 CD LYS A 14 -10.930 -3.014 -6.771 1.00 0.00 C ATOM 166 CE LYS A 14 -11.085 -2.543 -8.209 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.508 -2.276 -8.555 1.00 0.00 N ATOM 0 H LYS A 14 -8.483 -4.626 -2.454 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.155 -4.100 -4.974 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.125 -5.198 -5.848 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.177 -4.332 -4.746 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.097 -2.208 -5.999 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.878 -3.391 -7.273 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.436 -3.971 -6.644 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.416 -2.305 -6.101 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.499 -1.637 -8.359 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.683 -3.299 -8.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.571 -1.957 -9.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.064 -3.147 -8.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.885 -1.537 -7.928 1.00 0.00 H new ATOM 181 N CYS A 15 -7.261 -1.706 -4.357 1.00 0.00 N ATOM 182 CA CYS A 15 -7.218 -0.316 -3.920 1.00 0.00 C ATOM 183 C CYS A 15 -8.572 0.359 -4.119 1.00 0.00 C ATOM 184 O CYS A 15 -9.497 -0.236 -4.672 1.00 0.00 O ATOM 185 CB CYS A 15 -6.137 0.448 -4.687 1.00 0.00 C ATOM 186 SG CYS A 15 -5.368 1.800 -3.738 1.00 0.00 S ATOM 0 H CYS A 15 -6.562 -1.949 -5.059 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.978 -0.303 -2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.361 -0.253 -4.995 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.574 0.860 -5.597 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.104 1.548 -3.570 1.00 0.00 H new ATOM 191 N GLN A 16 -8.679 1.603 -3.664 1.00 0.00 N ATOM 192 CA GLN A 16 -9.920 2.358 -3.792 1.00 0.00 C ATOM 193 C GLN A 16 -9.672 3.701 -4.471 1.00 0.00 C ATOM 194 O GLN A 16 -10.566 4.262 -5.106 1.00 0.00 O ATOM 195 CB GLN A 16 -10.552 2.577 -2.416 1.00 0.00 C ATOM 196 CG GLN A 16 -10.616 1.317 -1.568 1.00 0.00 C ATOM 197 CD GLN A 16 -11.815 0.451 -1.900 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.942 0.754 -1.508 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.578 -0.635 -2.627 1.00 0.00 N ATOM 0 H GLN A 16 -7.922 2.109 -3.204 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.606 1.780 -4.411 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.982 3.337 -1.881 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.561 2.968 -2.547 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.703 0.739 -1.714 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.653 1.594 -0.514 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.628 -0.848 -2.931 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.346 -1.256 -2.882 1.00 0.00 H new ATOM 208 N VAL A 17 -8.453 4.213 -4.332 1.00 0.00 N ATOM 209 CA VAL A 17 -8.088 5.491 -4.932 1.00 0.00 C ATOM 210 C VAL A 17 -7.779 5.332 -6.417 1.00 0.00 C ATOM 211 O VAL A 17 -8.154 6.174 -7.233 1.00 0.00 O ATOM 212 CB VAL A 17 -6.866 6.112 -4.229 1.00 0.00 C ATOM 213 CG1 VAL A 17 -7.246 6.616 -2.845 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.730 5.104 -4.145 1.00 0.00 C ATOM 0 H VAL A 17 -7.702 3.762 -3.809 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.944 6.154 -4.810 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.523 6.963 -4.818 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.371 7.051 -2.363 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -8.025 7.373 -2.935 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.615 5.785 -2.244 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.875 5.560 -3.646 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.058 4.232 -3.579 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.441 4.797 -5.150 1.00 0.00 H new ATOM 224 N CYS A 18 -7.095 4.246 -6.760 1.00 0.00 N ATOM 225 CA CYS A 18 -6.735 3.975 -8.147 1.00 0.00 C ATOM 226 C CYS A 18 -7.478 2.750 -8.672 1.00 0.00 C ATOM 227 O CYS A 18 -7.778 2.655 -9.862 1.00 0.00 O ATOM 228 CB CYS A 18 -5.225 3.762 -8.272 1.00 0.00 C ATOM 229 SG CYS A 18 -4.623 2.230 -7.492 1.00 0.00 S ATOM 0 H CYS A 18 -6.779 3.539 -6.096 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.024 4.838 -8.747 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.957 3.749 -9.328 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.711 4.612 -7.823 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.890 2.257 -6.220 1.00 0.00 H new ATOM 234 N GLY A 19 -7.772 1.813 -7.775 1.00 0.00 N ATOM 235 CA GLY A 19 -8.477 0.607 -8.166 1.00 0.00 C ATOM 236 C GLY A 19 -7.535 -0.535 -8.493 1.00 0.00 C ATOM 237 O GLY A 19 -7.879 -1.434 -9.261 1.00 0.00 O ATOM 0 H GLY A 19 -7.534 1.868 -6.785 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.145 0.303 -7.360 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.100 0.820 -9.034 1.00 0.00 H new ATOM 241 N LYS A 20 -6.342 -0.500 -7.910 1.00 0.00 N ATOM 242 CA LYS A 20 -5.346 -1.540 -8.142 1.00 0.00 C ATOM 243 C LYS A 20 -5.764 -2.851 -7.484 1.00 0.00 C ATOM 244 O LYS A 20 -6.797 -2.921 -6.819 1.00 0.00 O ATOM 245 CB LYS A 20 -3.983 -1.098 -7.604 1.00 0.00 C ATOM 246 CG LYS A 20 -3.134 -0.362 -8.626 1.00 0.00 C ATOM 247 CD LYS A 20 -2.485 -1.323 -9.608 1.00 0.00 C ATOM 248 CE LYS A 20 -1.205 -1.918 -9.041 1.00 0.00 C ATOM 249 NZ LYS A 20 -0.257 -2.319 -10.117 1.00 0.00 N ATOM 0 H LYS A 20 -6.041 0.237 -7.273 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.270 -1.702 -9.217 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.135 -0.453 -6.739 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.438 -1.975 -7.255 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.754 0.351 -9.169 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.362 0.212 -8.113 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.183 -2.124 -9.851 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.264 -0.800 -10.538 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.725 -1.191 -8.386 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.448 -2.786 -8.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.603 -2.720 -9.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.706 -3.032 -10.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.005 -1.486 -10.686 1.00 0.00 H new ATOM 263 N ALA A 21 -4.954 -3.887 -7.674 1.00 0.00 N ATOM 264 CA ALA A 21 -5.238 -5.195 -7.096 1.00 0.00 C ATOM 265 C ALA A 21 -3.950 -5.947 -6.779 1.00 0.00 C ATOM 266 O ALA A 21 -2.971 -5.862 -7.522 1.00 0.00 O ATOM 267 CB ALA A 21 -6.110 -6.010 -8.039 1.00 0.00 C ATOM 0 H ALA A 21 -4.096 -3.846 -8.224 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.777 -5.043 -6.161 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.314 -6.984 -7.595 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.050 -5.485 -8.211 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.592 -6.145 -8.988 1.00 0.00 H new ATOM 273 N PHE A 22 -3.956 -6.682 -5.672 1.00 0.00 N ATOM 274 CA PHE A 22 -2.787 -7.448 -5.257 1.00 0.00 C ATOM 275 C PHE A 22 -3.201 -8.692 -4.475 1.00 0.00 C ATOM 276 O PHE A 22 -3.663 -8.598 -3.338 1.00 0.00 O ATOM 277 CB PHE A 22 -1.860 -6.581 -4.403 1.00 0.00 C ATOM 278 CG PHE A 22 -1.717 -5.175 -4.912 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.691 -4.226 -4.646 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.609 -4.803 -5.656 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.562 -2.932 -5.113 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.475 -3.510 -6.126 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.453 -2.573 -5.854 1.00 0.00 C ATOM 0 H PHE A 22 -4.757 -6.763 -5.046 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.254 -7.764 -6.154 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.241 -6.552 -3.382 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.875 -7.046 -4.363 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.560 -4.501 -4.067 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.159 -5.532 -5.871 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.328 -2.202 -4.899 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.393 -3.233 -6.705 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.351 -1.562 -6.220 1.00 0.00 H new ATOM 293 N ARG A 23 -3.033 -9.856 -5.094 1.00 0.00 N ATOM 294 CA ARG A 23 -3.391 -11.118 -4.458 1.00 0.00 C ATOM 295 C ARG A 23 -2.836 -11.188 -3.038 1.00 0.00 C ATOM 296 O ARG A 23 -3.305 -11.974 -2.216 1.00 0.00 O ATOM 297 CB ARG A 23 -2.864 -12.295 -5.281 1.00 0.00 C ATOM 298 CG ARG A 23 -1.425 -12.124 -5.737 1.00 0.00 C ATOM 299 CD ARG A 23 -0.982 -13.275 -6.627 1.00 0.00 C ATOM 300 NE ARG A 23 0.473 -13.370 -6.716 1.00 0.00 N ATOM 301 CZ ARG A 23 1.248 -13.742 -5.703 1.00 0.00 C ATOM 302 NH1 ARG A 23 0.710 -14.052 -4.531 1.00 0.00 N ATOM 303 NH2 ARG A 23 2.564 -13.805 -5.861 1.00 0.00 N ATOM 0 H ARG A 23 -2.651 -9.951 -6.035 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.478 -11.175 -4.408 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.942 -13.206 -4.688 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.500 -12.429 -6.156 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.323 -11.184 -6.279 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.771 -12.063 -4.867 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.383 -14.210 -6.236 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.398 -13.142 -7.626 1.00 0.00 H new ATOM 0 HE ARG A 23 0.918 -13.138 -7.604 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.301 -14.005 -4.406 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.307 -14.337 -3.755 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.982 -13.568 -6.761 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.158 -14.091 -5.083 1.00 0.00 H new ATOM 317 N VAL A 24 -1.834 -10.360 -2.759 1.00 0.00 N ATOM 318 CA VAL A 24 -1.216 -10.327 -1.439 1.00 0.00 C ATOM 319 C VAL A 24 -1.499 -9.006 -0.732 1.00 0.00 C ATOM 320 O VAL A 24 -1.780 -7.994 -1.374 1.00 0.00 O ATOM 321 CB VAL A 24 0.308 -10.533 -1.528 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.634 -11.739 -2.394 1.00 0.00 C ATOM 323 CG2 VAL A 24 0.984 -9.280 -2.066 1.00 0.00 C ATOM 0 H VAL A 24 -1.433 -9.704 -3.429 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.653 -11.144 -0.864 1.00 0.00 H new ATOM 0 HB VAL A 24 0.691 -10.723 -0.525 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.715 -11.869 -2.445 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.182 -12.631 -1.961 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.239 -11.583 -3.398 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.060 -9.443 -2.122 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.598 -9.057 -3.061 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.778 -8.441 -1.401 1.00 0.00 H new ATOM 333 N SER A 25 -1.423 -9.023 0.595 1.00 0.00 N ATOM 334 CA SER A 25 -1.675 -7.827 1.391 1.00 0.00 C ATOM 335 C SER A 25 -0.454 -6.912 1.396 1.00 0.00 C ATOM 336 O SER A 25 -0.576 -5.695 1.257 1.00 0.00 O ATOM 337 CB SER A 25 -2.045 -8.211 2.825 1.00 0.00 C ATOM 338 OG SER A 25 -2.159 -7.063 3.647 1.00 0.00 O ATOM 0 H SER A 25 -1.189 -9.852 1.142 1.00 0.00 H new ATOM 0 HA SER A 25 -2.509 -7.289 0.940 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.988 -8.758 2.827 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.287 -8.880 3.233 1.00 0.00 H new ATOM 0 HG SER A 25 -2.398 -7.335 4.558 1.00 0.00 H new ATOM 344 N SER A 26 0.723 -7.507 1.559 1.00 0.00 N ATOM 345 CA SER A 26 1.967 -6.747 1.587 1.00 0.00 C ATOM 346 C SER A 26 2.093 -5.866 0.347 1.00 0.00 C ATOM 347 O SER A 26 1.977 -4.642 0.427 1.00 0.00 O ATOM 348 CB SER A 26 3.166 -7.692 1.678 1.00 0.00 C ATOM 349 OG SER A 26 4.374 -7.015 1.377 1.00 0.00 O ATOM 0 H SER A 26 0.841 -8.514 1.674 1.00 0.00 H new ATOM 0 HA SER A 26 1.952 -6.106 2.468 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.223 -8.116 2.681 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.030 -8.524 0.987 1.00 0.00 H new ATOM 0 HG SER A 26 5.125 -7.641 1.444 1.00 0.00 H new ATOM 355 N HIS A 27 2.332 -6.497 -0.798 1.00 0.00 N ATOM 356 CA HIS A 27 2.473 -5.772 -2.055 1.00 0.00 C ATOM 357 C HIS A 27 1.508 -4.591 -2.113 1.00 0.00 C ATOM 358 O HIS A 27 1.907 -3.463 -2.405 1.00 0.00 O ATOM 359 CB HIS A 27 2.225 -6.707 -3.239 1.00 0.00 C ATOM 360 CG HIS A 27 3.226 -7.816 -3.346 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.193 -8.766 -4.345 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.293 -8.123 -2.572 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.196 -9.610 -4.181 1.00 0.00 C ATOM 364 NE2 HIS A 27 4.879 -9.242 -3.112 1.00 0.00 N ATOM 0 H HIS A 27 2.432 -7.509 -0.881 1.00 0.00 H new ATOM 0 HA HIS A 27 3.492 -5.389 -2.112 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.227 -7.137 -3.149 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.240 -6.125 -4.160 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.622 -7.588 -1.694 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.419 -10.457 -4.813 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.707 -9.712 -2.747 1.00 0.00 H new ATOM 372 N LEU A 28 0.237 -4.859 -1.835 1.00 0.00 N ATOM 373 CA LEU A 28 -0.786 -3.819 -1.856 1.00 0.00 C ATOM 374 C LEU A 28 -0.421 -2.677 -0.913 1.00 0.00 C ATOM 375 O LEU A 28 -0.650 -1.507 -1.220 1.00 0.00 O ATOM 376 CB LEU A 28 -2.144 -4.404 -1.465 1.00 0.00 C ATOM 377 CG LEU A 28 -3.168 -3.413 -0.912 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.504 -2.356 -1.952 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.427 -4.141 -0.462 1.00 0.00 C ATOM 0 H LEU A 28 -0.110 -5.787 -1.592 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.846 -3.423 -2.870 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.574 -4.889 -2.341 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.981 -5.181 -0.719 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.732 -2.915 -0.046 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.234 -1.660 -1.540 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.599 -1.813 -2.225 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.920 -2.836 -2.838 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.145 -3.419 -0.071 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.866 -4.667 -1.310 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.173 -4.859 0.318 1.00 0.00 H new ATOM 391 N VAL A 29 0.150 -3.025 0.236 1.00 0.00 N ATOM 392 CA VAL A 29 0.550 -2.029 1.223 1.00 0.00 C ATOM 393 C VAL A 29 1.576 -1.062 0.644 1.00 0.00 C ATOM 394 O VAL A 29 1.348 0.147 0.601 1.00 0.00 O ATOM 395 CB VAL A 29 1.139 -2.692 2.482 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.659 -1.638 3.448 1.00 0.00 C ATOM 397 CG2 VAL A 29 0.100 -3.577 3.154 1.00 0.00 C ATOM 0 H VAL A 29 0.346 -3.989 0.506 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.349 -1.478 1.498 1.00 0.00 H new ATOM 0 HB VAL A 29 1.978 -3.320 2.182 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.071 -2.126 4.331 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.438 -1.051 2.961 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.841 -0.981 3.745 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.534 -4.037 4.042 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.761 -2.973 3.442 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.218 -4.355 2.460 1.00 0.00 H new ATOM 407 N GLN A 30 2.705 -1.603 0.198 1.00 0.00 N ATOM 408 CA GLN A 30 3.767 -0.787 -0.379 1.00 0.00 C ATOM 409 C GLN A 30 3.231 0.079 -1.515 1.00 0.00 C ATOM 410 O GLN A 30 3.802 1.122 -1.836 1.00 0.00 O ATOM 411 CB GLN A 30 4.901 -1.676 -0.892 1.00 0.00 C ATOM 412 CG GLN A 30 5.542 -2.529 0.191 1.00 0.00 C ATOM 413 CD GLN A 30 5.945 -1.721 1.409 1.00 0.00 C ATOM 414 OE1 GLN A 30 7.109 -1.354 1.566 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.981 -1.440 2.278 1.00 0.00 N ATOM 0 H GLN A 30 2.908 -2.602 0.225 1.00 0.00 H new ATOM 0 HA GLN A 30 4.153 -0.132 0.402 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.515 -2.328 -1.675 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.666 -1.048 -1.349 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.845 -3.310 0.493 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.422 -3.027 -0.217 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.029 -1.765 2.107 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.192 -0.899 3.117 1.00 0.00 H new ATOM 424 N HIS A 31 2.131 -0.360 -2.119 1.00 0.00 N ATOM 425 CA HIS A 31 1.519 0.376 -3.219 1.00 0.00 C ATOM 426 C HIS A 31 0.662 1.525 -2.695 1.00 0.00 C ATOM 427 O HIS A 31 0.424 2.507 -3.398 1.00 0.00 O ATOM 428 CB HIS A 31 0.666 -0.561 -4.075 1.00 0.00 C ATOM 429 CG HIS A 31 -0.491 0.120 -4.739 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.356 0.909 -5.862 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.809 0.126 -4.433 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.541 1.372 -6.217 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.440 0.911 -5.366 1.00 0.00 N ATOM 0 H HIS A 31 1.646 -1.221 -1.865 1.00 0.00 H new ATOM 0 HA HIS A 31 2.318 0.792 -3.833 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.296 -1.016 -4.839 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.290 -1.370 -3.449 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.277 -0.391 -3.608 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.741 2.017 -7.059 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.441 1.107 -5.397 1.00 0.00 H new ATOM 441 N HIS A 32 0.202 1.395 -1.454 1.00 0.00 N ATOM 442 CA HIS A 32 -0.628 2.422 -0.835 1.00 0.00 C ATOM 443 C HIS A 32 0.183 3.685 -0.562 1.00 0.00 C ATOM 444 O HIS A 32 -0.354 4.692 -0.102 1.00 0.00 O ATOM 445 CB HIS A 32 -1.236 1.900 0.467 1.00 0.00 C ATOM 446 CG HIS A 32 -2.492 1.111 0.268 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.524 1.531 -0.544 1.00 0.00 N ATOM 448 CD2 HIS A 32 -2.880 -0.081 0.780 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.493 0.633 -0.522 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.127 -0.356 0.274 1.00 0.00 N ATOM 0 H HIS A 32 0.390 0.589 -0.858 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.432 2.671 -1.528 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.502 1.276 0.976 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.447 2.744 1.124 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.314 -0.700 1.460 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.426 0.697 -1.063 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.680 -1.188 0.479 1.00 0.00 H new ATOM 458 N SER A 33 1.480 3.622 -0.848 1.00 0.00 N ATOM 459 CA SER A 33 2.366 4.759 -0.629 1.00 0.00 C ATOM 460 C SER A 33 2.848 5.336 -1.957 1.00 0.00 C ATOM 461 O SER A 33 3.698 6.226 -1.988 1.00 0.00 O ATOM 462 CB SER A 33 3.566 4.341 0.223 1.00 0.00 C ATOM 463 OG SER A 33 4.542 3.677 -0.561 1.00 0.00 O ATOM 0 H SER A 33 1.940 2.796 -1.232 1.00 0.00 H new ATOM 0 HA SER A 33 1.804 5.529 -0.100 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.008 5.221 0.691 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.234 3.685 1.028 1.00 0.00 H new ATOM 0 HG SER A 33 4.159 2.855 -0.933 1.00 0.00 H new ATOM 469 N VAL A 34 2.298 4.822 -3.053 1.00 0.00 N ATOM 470 CA VAL A 34 2.670 5.286 -4.384 1.00 0.00 C ATOM 471 C VAL A 34 1.873 6.525 -4.777 1.00 0.00 C ATOM 472 O VAL A 34 2.283 7.289 -5.651 1.00 0.00 O ATOM 473 CB VAL A 34 2.448 4.189 -5.442 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.951 2.847 -4.934 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.978 4.108 -5.824 1.00 0.00 C ATOM 0 H VAL A 34 1.594 4.084 -3.045 1.00 0.00 H new ATOM 0 HA VAL A 34 3.730 5.537 -4.348 1.00 0.00 H new ATOM 0 HB VAL A 34 3.018 4.448 -6.334 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.786 2.085 -5.695 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.017 2.917 -4.716 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.412 2.576 -4.026 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.839 3.328 -6.572 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.385 3.873 -4.940 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.655 5.065 -6.233 1.00 0.00 H new ATOM 485 N HIS A 35 0.731 6.718 -4.125 1.00 0.00 N ATOM 486 CA HIS A 35 -0.125 7.866 -4.405 1.00 0.00 C ATOM 487 C HIS A 35 0.318 9.083 -3.599 1.00 0.00 C ATOM 488 O HIS A 35 0.334 10.204 -4.107 1.00 0.00 O ATOM 489 CB HIS A 35 -1.583 7.532 -4.088 1.00 0.00 C ATOM 490 CG HIS A 35 -2.022 6.202 -4.620 1.00 0.00 C ATOM 491 ND1 HIS A 35 -1.960 5.869 -5.956 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.531 5.120 -3.986 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.413 4.639 -6.122 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.765 4.162 -4.942 1.00 0.00 N ATOM 0 H HIS A 35 0.377 6.095 -3.399 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.038 8.103 -5.465 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.724 7.546 -3.007 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.224 8.310 -4.503 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.718 5.027 -2.926 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.483 4.113 -7.063 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.148 3.233 -4.769 1.00 0.00 H new