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 15 CYS SG : rot 144:sc= -1.32! USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -1.65 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.83! K(o=-13!,f=-15) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -1.16 K(o=-13,f=-14!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -6.29! C(o=-13!,f=-13!) 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= 0.0631 X(o=0.063,f=-0.016) 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= -0.0401 X(o=-0.04,f=0) USER MOD Single : A 30 GLN : amide:sc= -1.01 K(o=-1,f=-0.26) USER MOD Single : A 33 SER OG : rot -50:sc= 0.00777 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -8.293 -10.486 -3.831 1.00 0.00 N ATOM 125 CA PRO A 12 -9.119 -10.216 -2.650 1.00 0.00 C ATOM 126 C PRO A 12 -8.915 -8.805 -2.110 1.00 0.00 C ATOM 127 O PRO A 12 -9.784 -8.259 -1.429 1.00 0.00 O ATOM 128 CB PRO A 12 -8.634 -11.253 -1.634 1.00 0.00 C ATOM 129 CG PRO A 12 -7.238 -11.566 -2.049 1.00 0.00 C ATOM 130 CD PRO A 12 -7.215 -11.449 -3.548 1.00 0.00 C ATOM 0 HA PRO A 12 -10.184 -10.283 -2.873 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.666 -10.858 -0.619 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.261 -12.145 -1.649 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.531 -10.873 -1.593 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.952 -12.569 -1.731 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.251 -11.090 -3.908 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.398 -12.410 -4.029 1.00 0.00 H new ATOM 138 N TYR A 13 -7.763 -8.219 -2.417 1.00 0.00 N ATOM 139 CA TYR A 13 -7.445 -6.872 -1.961 1.00 0.00 C ATOM 140 C TYR A 13 -7.266 -5.924 -3.143 1.00 0.00 C ATOM 141 O TYR A 13 -6.307 -6.038 -3.906 1.00 0.00 O ATOM 142 CB TYR A 13 -6.175 -6.886 -1.108 1.00 0.00 C ATOM 143 CG TYR A 13 -5.976 -8.173 -0.339 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.045 -8.806 0.283 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.720 -8.757 -0.236 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.868 -9.981 0.987 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.533 -9.933 0.464 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.610 -10.541 1.075 1.00 0.00 C ATOM 149 OH TYR A 13 -5.430 -11.712 1.774 1.00 0.00 O ATOM 0 H TYR A 13 -7.034 -8.656 -2.980 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.278 -6.515 -1.355 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.312 -6.721 -1.753 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.211 -6.054 -0.405 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.031 -8.372 0.215 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.874 -8.283 -0.712 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.710 -10.459 1.466 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.549 -10.374 0.533 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.486 -11.973 1.738 1.00 0.00 H new ATOM 159 N LYS A 14 -8.198 -4.987 -3.287 1.00 0.00 N ATOM 160 CA LYS A 14 -8.145 -4.017 -4.374 1.00 0.00 C ATOM 161 C LYS A 14 -8.141 -2.591 -3.831 1.00 0.00 C ATOM 162 O LYS A 14 -8.920 -2.254 -2.939 1.00 0.00 O ATOM 163 CB LYS A 14 -9.334 -4.211 -5.317 1.00 0.00 C ATOM 164 CG LYS A 14 -9.463 -3.121 -6.367 1.00 0.00 C ATOM 165 CD LYS A 14 -10.912 -2.903 -6.770 1.00 0.00 C ATOM 166 CE LYS A 14 -11.018 -2.068 -8.037 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.435 -1.832 -8.428 1.00 0.00 N ATOM 0 H LYS A 14 -8.999 -4.879 -2.664 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.220 -4.179 -4.927 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.237 -5.175 -5.816 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.251 -4.247 -4.729 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.048 -2.190 -5.979 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.877 -3.390 -7.246 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.396 -3.867 -6.927 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.445 -2.406 -5.960 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.519 -1.111 -7.884 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.496 -2.573 -8.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.465 -1.259 -9.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.905 -2.744 -8.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.927 -1.327 -7.663 1.00 0.00 H new ATOM 181 N CYS A 15 -7.261 -1.758 -4.375 1.00 0.00 N ATOM 182 CA CYS A 15 -7.157 -0.368 -3.946 1.00 0.00 C ATOM 183 C CYS A 15 -8.497 0.347 -4.090 1.00 0.00 C ATOM 184 O CYS A 15 -9.484 -0.245 -4.523 1.00 0.00 O ATOM 185 CB CYS A 15 -6.087 0.360 -4.763 1.00 0.00 C ATOM 186 SG CYS A 15 -5.223 1.678 -3.848 1.00 0.00 S ATOM 0 H CYS A 15 -6.609 -2.021 -5.114 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.871 -0.358 -2.894 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.353 -0.367 -5.111 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.553 0.792 -5.649 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.975 1.711 -4.210 1.00 0.00 H new ATOM 191 N GLN A 16 -8.521 1.625 -3.723 1.00 0.00 N ATOM 192 CA GLN A 16 -9.739 2.421 -3.811 1.00 0.00 C ATOM 193 C GLN A 16 -9.480 3.735 -4.540 1.00 0.00 C ATOM 194 O GLN A 16 -10.371 4.285 -5.187 1.00 0.00 O ATOM 195 CB GLN A 16 -10.293 2.700 -2.412 1.00 0.00 C ATOM 196 CG GLN A 16 -10.500 1.447 -1.578 1.00 0.00 C ATOM 197 CD GLN A 16 -11.773 0.708 -1.941 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.873 1.248 -1.822 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.630 -0.534 -2.387 1.00 0.00 N ATOM 0 H GLN A 16 -7.712 2.130 -3.362 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.475 1.852 -4.379 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.610 3.367 -1.886 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.243 3.225 -2.505 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.647 0.781 -1.712 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.530 1.718 -0.523 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.699 -0.942 -2.470 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.451 -1.080 -2.647 1.00 0.00 H new ATOM 208 N VAL A 17 -8.253 4.234 -4.431 1.00 0.00 N ATOM 209 CA VAL A 17 -7.875 5.484 -5.080 1.00 0.00 C ATOM 210 C VAL A 17 -7.642 5.279 -6.572 1.00 0.00 C ATOM 211 O VAL A 17 -8.064 6.092 -7.396 1.00 0.00 O ATOM 212 CB VAL A 17 -6.603 6.082 -4.450 1.00 0.00 C ATOM 213 CG1 VAL A 17 -6.864 6.494 -3.009 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.453 5.090 -4.529 1.00 0.00 C ATOM 0 H VAL A 17 -7.503 3.792 -3.899 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.703 6.178 -4.936 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.324 6.973 -5.013 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.954 6.914 -2.580 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.657 7.242 -2.982 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.168 5.622 -2.431 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.562 5.529 -4.079 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.720 4.180 -3.992 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.251 4.849 -5.573 1.00 0.00 H new ATOM 224 N CYS A 18 -6.967 4.187 -6.916 1.00 0.00 N ATOM 225 CA CYS A 18 -6.676 3.874 -8.309 1.00 0.00 C ATOM 226 C CYS A 18 -7.451 2.640 -8.762 1.00 0.00 C ATOM 227 O CYS A 18 -7.788 2.502 -9.937 1.00 0.00 O ATOM 228 CB CYS A 18 -5.175 3.645 -8.500 1.00 0.00 C ATOM 229 SG CYS A 18 -4.545 2.135 -7.700 1.00 0.00 S ATOM 0 H CYS A 18 -6.611 3.504 -6.248 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.988 4.722 -8.919 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.959 3.595 -9.567 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.634 4.505 -8.105 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.874 2.141 -6.442 1.00 0.00 H new ATOM 234 N GLY A 19 -7.731 1.744 -7.820 1.00 0.00 N ATOM 235 CA GLY A 19 -8.464 0.534 -8.141 1.00 0.00 C ATOM 236 C GLY A 19 -7.548 -0.638 -8.436 1.00 0.00 C ATOM 237 O GLY A 19 -7.934 -1.578 -9.132 1.00 0.00 O ATOM 0 H GLY A 19 -7.463 1.835 -6.840 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.119 0.278 -7.308 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.103 0.718 -9.005 1.00 0.00 H new ATOM 241 N LYS A 20 -6.331 -0.582 -7.907 1.00 0.00 N ATOM 242 CA LYS A 20 -5.356 -1.646 -8.117 1.00 0.00 C ATOM 243 C LYS A 20 -5.780 -2.923 -7.398 1.00 0.00 C ATOM 244 O LYS A 20 -6.779 -2.939 -6.679 1.00 0.00 O ATOM 245 CB LYS A 20 -3.976 -1.206 -7.624 1.00 0.00 C ATOM 246 CG LYS A 20 -3.129 -0.543 -8.698 1.00 0.00 C ATOM 247 CD LYS A 20 -2.462 -1.572 -9.595 1.00 0.00 C ATOM 248 CE LYS A 20 -1.124 -1.070 -10.118 1.00 0.00 C ATOM 249 NZ LYS A 20 -0.808 -1.632 -11.461 1.00 0.00 N ATOM 0 H LYS A 20 -5.996 0.189 -7.329 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.305 -1.851 -9.186 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.101 -0.513 -6.792 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.443 -2.075 -7.238 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.754 0.116 -9.301 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.368 0.081 -8.229 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.313 -2.498 -9.040 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.118 -1.805 -10.434 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.141 0.018 -10.174 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.335 -1.340 -9.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.111 -1.266 -11.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.766 -2.670 -11.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.548 -1.353 -12.137 1.00 0.00 H new ATOM 263 N ALA A 21 -5.014 -3.991 -7.596 1.00 0.00 N ATOM 264 CA ALA A 21 -5.309 -5.270 -6.963 1.00 0.00 C ATOM 265 C ALA A 21 -4.038 -6.085 -6.753 1.00 0.00 C ATOM 266 O ALA A 21 -3.098 -6.003 -7.544 1.00 0.00 O ATOM 267 CB ALA A 21 -6.309 -6.054 -7.800 1.00 0.00 C ATOM 0 H ALA A 21 -4.185 -3.995 -8.190 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.747 -5.071 -5.985 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.521 -7.007 -7.316 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.232 -5.482 -7.894 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.892 -6.235 -8.791 1.00 0.00 H new ATOM 273 N PHE A 22 -4.015 -6.872 -5.683 1.00 0.00 N ATOM 274 CA PHE A 22 -2.857 -7.702 -5.368 1.00 0.00 C ATOM 275 C PHE A 22 -3.274 -8.941 -4.582 1.00 0.00 C ATOM 276 O PHE A 22 -3.860 -8.837 -3.504 1.00 0.00 O ATOM 277 CB PHE A 22 -1.829 -6.898 -4.569 1.00 0.00 C ATOM 278 CG PHE A 22 -1.597 -5.516 -5.110 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.534 -4.514 -4.913 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.442 -5.218 -5.814 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.324 -3.242 -5.410 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.226 -3.947 -6.314 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.167 -2.958 -6.110 1.00 0.00 C ATOM 0 H PHE A 22 -4.785 -6.953 -5.019 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.406 -8.024 -6.306 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.163 -6.823 -3.534 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.883 -7.440 -4.560 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.439 -4.730 -4.365 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.299 -5.987 -5.974 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.063 -2.471 -5.252 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.678 -3.728 -6.863 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.999 -1.964 -6.497 1.00 0.00 H new ATOM 293 N ARG A 23 -2.967 -10.112 -5.129 1.00 0.00 N ATOM 294 CA ARG A 23 -3.310 -11.372 -4.480 1.00 0.00 C ATOM 295 C ARG A 23 -2.789 -11.405 -3.046 1.00 0.00 C ATOM 296 O ARG A 23 -3.268 -12.179 -2.218 1.00 0.00 O ATOM 297 CB ARG A 23 -2.736 -12.550 -5.270 1.00 0.00 C ATOM 298 CG ARG A 23 -1.437 -12.227 -5.988 1.00 0.00 C ATOM 299 CD ARG A 23 -0.568 -13.464 -6.151 1.00 0.00 C ATOM 300 NE ARG A 23 -0.073 -13.958 -4.869 1.00 0.00 N ATOM 301 CZ ARG A 23 0.981 -14.758 -4.747 1.00 0.00 C ATOM 302 NH1 ARG A 23 1.647 -15.151 -5.824 1.00 0.00 N ATOM 303 NH2 ARG A 23 1.370 -15.166 -3.546 1.00 0.00 N ATOM 0 H ARG A 23 -2.481 -10.215 -6.020 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.397 -11.455 -4.455 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.567 -13.385 -4.590 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.474 -12.879 -6.002 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.657 -11.804 -6.968 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.890 -11.468 -5.429 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.142 -14.248 -6.644 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.276 -13.231 -6.800 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.563 -13.673 -4.021 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.351 -14.839 -6.749 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.456 -15.765 -5.728 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.860 -14.866 -2.715 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.179 -15.780 -3.453 1.00 0.00 H new ATOM 317 N VAL A 24 -1.804 -10.560 -2.761 1.00 0.00 N ATOM 318 CA VAL A 24 -1.217 -10.491 -1.427 1.00 0.00 C ATOM 319 C VAL A 24 -1.477 -9.135 -0.782 1.00 0.00 C ATOM 320 O VAL A 24 -1.813 -8.166 -1.463 1.00 0.00 O ATOM 321 CB VAL A 24 0.301 -10.745 -1.468 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.620 -11.930 -2.368 1.00 0.00 C ATOM 323 CG2 VAL A 24 1.037 -9.498 -1.934 1.00 0.00 C ATOM 0 H VAL A 24 -1.395 -9.913 -3.436 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.692 -11.271 -0.831 1.00 0.00 H new ATOM 0 HB VAL A 24 0.640 -10.984 -0.460 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.697 -12.095 -2.385 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.123 -12.821 -1.986 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.269 -11.724 -3.379 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.109 -9.695 -1.957 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.696 -9.227 -2.933 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.834 -8.677 -1.246 1.00 0.00 H new ATOM 333 N SER A 25 -1.319 -9.073 0.537 1.00 0.00 N ATOM 334 CA SER A 25 -1.540 -7.836 1.276 1.00 0.00 C ATOM 335 C SER A 25 -0.311 -6.935 1.207 1.00 0.00 C ATOM 336 O SER A 25 -0.403 -5.767 0.830 1.00 0.00 O ATOM 337 CB SER A 25 -1.881 -8.143 2.735 1.00 0.00 C ATOM 338 OG SER A 25 -1.636 -7.019 3.563 1.00 0.00 O ATOM 0 H SER A 25 -1.039 -9.865 1.115 1.00 0.00 H new ATOM 0 HA SER A 25 -2.379 -7.312 0.817 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.928 -8.435 2.813 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.287 -8.989 3.080 1.00 0.00 H new ATOM 0 HG SER A 25 -1.863 -7.240 4.490 1.00 0.00 H new ATOM 344 N SER A 26 0.841 -7.487 1.575 1.00 0.00 N ATOM 345 CA SER A 26 2.090 -6.734 1.559 1.00 0.00 C ATOM 346 C SER A 26 2.175 -5.850 0.319 1.00 0.00 C ATOM 347 O SER A 26 2.041 -4.629 0.402 1.00 0.00 O ATOM 348 CB SER A 26 3.285 -7.688 1.603 1.00 0.00 C ATOM 349 OG SER A 26 4.481 -7.024 1.231 1.00 0.00 O ATOM 0 H SER A 26 0.935 -8.453 1.888 1.00 0.00 H new ATOM 0 HA SER A 26 2.112 -6.095 2.441 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.390 -8.098 2.607 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.108 -8.529 0.932 1.00 0.00 H new ATOM 0 HG SER A 26 5.230 -7.654 1.269 1.00 0.00 H new ATOM 355 N HIS A 27 2.400 -6.476 -0.832 1.00 0.00 N ATOM 356 CA HIS A 27 2.503 -5.747 -2.092 1.00 0.00 C ATOM 357 C HIS A 27 1.494 -4.603 -2.141 1.00 0.00 C ATOM 358 O HIS A 27 1.865 -3.442 -2.317 1.00 0.00 O ATOM 359 CB HIS A 27 2.278 -6.692 -3.272 1.00 0.00 C ATOM 360 CG HIS A 27 3.431 -7.613 -3.530 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.634 -8.245 -4.739 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.448 -8.005 -2.727 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.724 -8.987 -4.667 1.00 0.00 C ATOM 364 NE2 HIS A 27 5.237 -8.859 -3.457 1.00 0.00 N ATOM 0 H HIS A 27 2.514 -7.486 -0.918 1.00 0.00 H new ATOM 0 HA HIS A 27 3.506 -5.327 -2.160 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.384 -7.286 -3.085 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.087 -6.102 -4.168 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.609 -7.702 -1.703 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.127 -9.595 -5.463 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.082 -9.320 -3.120 1.00 0.00 H new ATOM 372 N LEU A 28 0.218 -4.939 -1.987 1.00 0.00 N ATOM 373 CA LEU A 28 -0.845 -3.941 -2.015 1.00 0.00 C ATOM 374 C LEU A 28 -0.562 -2.816 -1.024 1.00 0.00 C ATOM 375 O LEU A 28 -0.808 -1.644 -1.311 1.00 0.00 O ATOM 376 CB LEU A 28 -2.192 -4.591 -1.694 1.00 0.00 C ATOM 377 CG LEU A 28 -3.300 -3.646 -1.229 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.533 -2.550 -2.258 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.585 -4.418 -0.969 1.00 0.00 C ATOM 0 H LEU A 28 -0.106 -5.895 -1.841 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.884 -3.516 -3.018 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.540 -5.117 -2.583 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.035 -5.343 -0.920 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.985 -3.179 -0.296 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.325 -1.887 -1.910 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.615 -1.978 -2.395 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.826 -2.998 -3.207 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.363 -3.729 -0.639 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.904 -4.913 -1.886 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.410 -5.166 -0.195 1.00 0.00 H new ATOM 391 N VAL A 29 -0.040 -3.180 0.143 1.00 0.00 N ATOM 392 CA VAL A 29 0.280 -2.202 1.176 1.00 0.00 C ATOM 393 C VAL A 29 1.351 -1.228 0.697 1.00 0.00 C ATOM 394 O VAL A 29 1.177 -0.012 0.774 1.00 0.00 O ATOM 395 CB VAL A 29 0.765 -2.887 2.467 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.157 -1.849 3.508 1.00 0.00 C ATOM 397 CG2 VAL A 29 -0.307 -3.819 3.010 1.00 0.00 C ATOM 0 H VAL A 29 0.170 -4.145 0.397 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.638 -1.653 1.388 1.00 0.00 H new ATOM 0 HB VAL A 29 1.647 -3.482 2.232 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.497 -2.352 4.413 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.960 -1.226 3.116 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.295 -1.225 3.742 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.053 -4.295 3.922 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.209 -3.247 3.230 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.534 -4.584 2.267 1.00 0.00 H new ATOM 407 N GLN A 30 2.459 -1.772 0.202 1.00 0.00 N ATOM 408 CA GLN A 30 3.559 -0.950 -0.289 1.00 0.00 C ATOM 409 C GLN A 30 3.102 -0.061 -1.441 1.00 0.00 C ATOM 410 O GLN A 30 3.714 0.969 -1.724 1.00 0.00 O ATOM 411 CB GLN A 30 4.721 -1.835 -0.743 1.00 0.00 C ATOM 412 CG GLN A 30 5.276 -2.723 0.359 1.00 0.00 C ATOM 413 CD GLN A 30 5.629 -1.945 1.612 1.00 0.00 C ATOM 414 OE1 GLN A 30 6.785 -1.578 1.823 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.632 -1.690 2.451 1.00 0.00 N ATOM 0 H GLN A 30 2.618 -2.777 0.131 1.00 0.00 H new ATOM 0 HA GLN A 30 3.895 -0.311 0.528 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.388 -2.462 -1.570 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.521 -1.202 -1.125 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.542 -3.490 0.607 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.164 -3.238 -0.007 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.689 -2.014 2.236 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.809 -1.171 3.311 1.00 0.00 H new ATOM 424 N HIS A 31 2.022 -0.465 -2.102 1.00 0.00 N ATOM 425 CA HIS A 31 1.482 0.296 -3.223 1.00 0.00 C ATOM 426 C HIS A 31 0.570 1.415 -2.731 1.00 0.00 C ATOM 427 O HIS A 31 0.336 2.396 -3.439 1.00 0.00 O ATOM 428 CB HIS A 31 0.713 -0.626 -4.169 1.00 0.00 C ATOM 429 CG HIS A 31 -0.415 0.054 -4.883 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.245 0.770 -6.049 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.735 0.122 -4.590 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.412 1.251 -6.441 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.332 0.872 -5.573 1.00 0.00 N ATOM 0 H HIS A 31 1.504 -1.315 -1.881 1.00 0.00 H new ATOM 0 HA HIS A 31 2.317 0.743 -3.763 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.404 -1.035 -4.906 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.317 -1.468 -3.601 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.642 0.907 -6.533 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.227 -0.330 -3.741 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.584 1.852 -7.322 1.00 0.00 H new ATOM 441 N HIS A 32 0.056 1.262 -1.515 1.00 0.00 N ATOM 442 CA HIS A 32 -0.832 2.260 -0.928 1.00 0.00 C ATOM 443 C HIS A 32 -0.077 3.553 -0.635 1.00 0.00 C ATOM 444 O HIS A 32 -0.663 4.537 -0.183 1.00 0.00 O ATOM 445 CB HIS A 32 -1.461 1.721 0.357 1.00 0.00 C ATOM 446 CG HIS A 32 -2.727 0.953 0.127 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.735 1.395 -0.703 1.00 0.00 N ATOM 448 CD2 HIS A 32 -3.143 -0.235 0.624 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.718 0.512 -0.706 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.384 -0.487 0.091 1.00 0.00 N ATOM 0 H HIS A 32 0.239 0.457 -0.917 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.622 2.476 -1.647 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.741 1.077 0.862 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.668 2.555 1.028 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.601 -0.867 1.311 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.638 0.593 -1.265 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.954 -1.311 0.280 1.00 0.00 H new ATOM 458 N SER A 33 1.227 3.543 -0.895 1.00 0.00 N ATOM 459 CA SER A 33 2.063 4.714 -0.655 1.00 0.00 C ATOM 460 C SER A 33 2.597 5.279 -1.967 1.00 0.00 C ATOM 461 O SER A 33 3.500 6.115 -1.975 1.00 0.00 O ATOM 462 CB SER A 33 3.228 4.354 0.270 1.00 0.00 C ATOM 463 OG SER A 33 3.683 5.491 0.983 1.00 0.00 O ATOM 0 H SER A 33 1.727 2.738 -1.272 1.00 0.00 H new ATOM 0 HA SER A 33 1.449 5.476 -0.175 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.914 3.582 0.972 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.047 3.937 -0.316 1.00 0.00 H new ATOM 0 HG SER A 33 3.839 6.229 0.357 1.00 0.00 H new ATOM 469 N VAL A 34 2.030 4.816 -3.077 1.00 0.00 N ATOM 470 CA VAL A 34 2.447 5.275 -4.397 1.00 0.00 C ATOM 471 C VAL A 34 1.675 6.521 -4.815 1.00 0.00 C ATOM 472 O VAL A 34 2.093 7.252 -5.714 1.00 0.00 O ATOM 473 CB VAL A 34 2.247 4.180 -5.461 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.714 2.831 -4.934 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.790 4.117 -5.893 1.00 0.00 C ATOM 0 H VAL A 34 1.281 4.124 -3.088 1.00 0.00 H new ATOM 0 HA VAL A 34 3.508 5.515 -4.328 1.00 0.00 H new ATOM 0 HB VAL A 34 2.850 4.431 -6.333 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.565 2.070 -5.700 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.772 2.887 -4.679 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.140 2.569 -4.045 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.667 3.338 -6.645 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.164 3.890 -5.030 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.493 5.078 -6.314 1.00 0.00 H new ATOM 485 N HIS A 35 0.545 6.759 -4.156 1.00 0.00 N ATOM 486 CA HIS A 35 -0.286 7.919 -4.458 1.00 0.00 C ATOM 487 C HIS A 35 0.080 9.098 -3.562 1.00 0.00 C ATOM 488 O HIS A 35 0.450 10.167 -4.047 1.00 0.00 O ATOM 489 CB HIS A 35 -1.765 7.572 -4.284 1.00 0.00 C ATOM 490 CG HIS A 35 -2.129 6.219 -4.815 1.00 0.00 C ATOM 491 ND1 HIS A 35 -2.087 5.900 -6.156 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.542 5.099 -4.176 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.460 4.643 -6.319 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.741 4.135 -5.133 1.00 0.00 N ATOM 0 H HIS A 35 0.184 6.164 -3.410 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.106 8.204 -5.495 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.018 7.618 -3.225 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.369 8.326 -4.789 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.811 6.535 -6.905 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.688 4.985 -3.112 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.524 4.120 -7.262 1.00 0.00 H new