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= -0.261 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -3.14! C(o=-3.4!,f=-2.7!) USER MOD Set 2.1: A 15 CYS SG : rot 120:sc= -1.72! USER MOD Set 2.2: A 18 CYS SG : rot -54:sc= -0.137 USER MOD Set 2.3: A 20 LYS NZ :NH3+ 173:sc= 0.0538 (180deg=0) USER MOD Set 2.4: A 31 HIS : no HD1:sc= -5.85! K(o=-13!,f=-14) USER MOD Set 2.5: A 32 HIS : no HE2:sc= -2.54! C(o=-13!,f=-14!) USER MOD Set 2.6: A 35 HIS : no HD1:sc= -2.67! K(o=-13!,f=-15) 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= 0.0896 K(o=0.09,f=-0.78) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.839 K(o=-0.84,f=-0.17) USER MOD Single : A 33 SER OG : rot -38:sc= 0.352 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -8.605 -10.673 -3.911 1.00 0.00 N ATOM 125 CA PRO A 12 -9.396 -10.324 -2.727 1.00 0.00 C ATOM 126 C PRO A 12 -9.173 -8.881 -2.285 1.00 0.00 C ATOM 127 O PRO A 12 -10.074 -8.242 -1.742 1.00 0.00 O ATOM 128 CB PRO A 12 -8.885 -11.295 -1.660 1.00 0.00 C ATOM 129 CG PRO A 12 -7.502 -11.641 -2.093 1.00 0.00 C ATOM 130 CD PRO A 12 -7.522 -11.621 -3.597 1.00 0.00 C ATOM 0 HA PRO A 12 -10.467 -10.401 -2.915 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.887 -10.834 -0.672 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.514 -12.183 -1.599 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.780 -10.924 -1.703 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.210 -12.623 -1.720 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.568 -11.291 -4.007 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.721 -12.610 -4.009 1.00 0.00 H new ATOM 138 N TYR A 13 -7.968 -8.375 -2.523 1.00 0.00 N ATOM 139 CA TYR A 13 -7.627 -7.008 -2.147 1.00 0.00 C ATOM 140 C TYR A 13 -7.552 -6.107 -3.377 1.00 0.00 C ATOM 141 O TYR A 13 -6.991 -6.485 -4.405 1.00 0.00 O ATOM 142 CB TYR A 13 -6.293 -6.980 -1.400 1.00 0.00 C ATOM 143 CG TYR A 13 -6.037 -8.219 -0.571 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.075 -8.862 0.091 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.757 -8.746 -0.450 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.846 -9.994 0.850 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.519 -9.878 0.305 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.567 -10.498 0.954 1.00 0.00 C ATOM 149 OH TYR A 13 -5.334 -11.625 1.707 1.00 0.00 O ATOM 0 H TYR A 13 -7.212 -8.890 -2.974 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.412 -6.633 -1.491 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.485 -6.862 -2.122 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.269 -6.106 -0.749 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.078 -8.471 0.011 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.934 -8.262 -0.955 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.665 -10.481 1.359 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.518 -10.276 0.387 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.380 -11.848 1.675 1.00 0.00 H new ATOM 159 N LYS A 14 -8.123 -4.913 -3.262 1.00 0.00 N ATOM 160 CA LYS A 14 -8.121 -3.955 -4.362 1.00 0.00 C ATOM 161 C LYS A 14 -8.152 -2.523 -3.836 1.00 0.00 C ATOM 162 O LYS A 14 -8.949 -2.190 -2.959 1.00 0.00 O ATOM 163 CB LYS A 14 -9.321 -4.199 -5.280 1.00 0.00 C ATOM 164 CG LYS A 14 -9.494 -3.136 -6.351 1.00 0.00 C ATOM 165 CD LYS A 14 -10.954 -2.957 -6.729 1.00 0.00 C ATOM 166 CE LYS A 14 -11.103 -2.441 -8.152 1.00 0.00 C ATOM 167 NZ LYS A 14 -11.011 -3.540 -9.153 1.00 0.00 N ATOM 0 H LYS A 14 -8.593 -4.585 -2.418 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.202 -4.094 -4.931 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.209 -5.171 -5.760 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.227 -4.244 -4.675 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.091 -2.189 -5.993 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.920 -3.412 -7.235 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.476 -3.909 -6.630 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.427 -2.260 -6.037 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.063 -1.934 -8.256 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.328 -1.701 -8.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.117 -3.148 -10.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.086 -4.007 -9.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.766 -4.234 -8.977 1.00 0.00 H new ATOM 181 N CYS A 15 -7.281 -1.680 -4.380 1.00 0.00 N ATOM 182 CA CYS A 15 -7.209 -0.283 -3.967 1.00 0.00 C ATOM 183 C CYS A 15 -8.553 0.412 -4.163 1.00 0.00 C ATOM 184 O CYS A 15 -9.487 -0.168 -4.715 1.00 0.00 O ATOM 185 CB CYS A 15 -6.123 0.448 -4.758 1.00 0.00 C ATOM 186 SG CYS A 15 -5.317 1.800 -3.840 1.00 0.00 S ATOM 0 H CYS A 15 -6.615 -1.940 -5.108 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.958 -0.255 -2.907 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.364 -0.272 -5.064 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.563 0.854 -5.669 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.044 1.557 -3.738 1.00 0.00 H new ATOM 191 N GLN A 16 -8.640 1.658 -3.709 1.00 0.00 N ATOM 192 CA GLN A 16 -9.870 2.432 -3.834 1.00 0.00 C ATOM 193 C GLN A 16 -9.601 3.775 -4.504 1.00 0.00 C ATOM 194 O GLN A 16 -10.486 4.356 -5.132 1.00 0.00 O ATOM 195 CB GLN A 16 -10.502 2.651 -2.459 1.00 0.00 C ATOM 196 CG GLN A 16 -10.518 1.403 -1.591 1.00 0.00 C ATOM 197 CD GLN A 16 -11.483 0.351 -2.100 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.645 0.643 -2.383 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.005 -0.882 -2.219 1.00 0.00 N ATOM 0 H GLN A 16 -7.874 2.153 -3.252 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.563 1.868 -4.458 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.956 3.438 -1.939 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.524 3.005 -2.591 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.514 0.980 -1.550 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.790 1.677 -0.572 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.035 -1.079 -1.973 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.608 -1.632 -2.557 1.00 0.00 H new ATOM 208 N VAL A 17 -8.373 4.265 -4.365 1.00 0.00 N ATOM 209 CA VAL A 17 -7.987 5.540 -4.957 1.00 0.00 C ATOM 210 C VAL A 17 -7.720 5.394 -6.451 1.00 0.00 C ATOM 211 O VAL A 17 -8.097 6.254 -7.248 1.00 0.00 O ATOM 212 CB VAL A 17 -6.732 6.119 -4.276 1.00 0.00 C ATOM 213 CG1 VAL A 17 -7.074 6.655 -2.894 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.639 5.065 -4.193 1.00 0.00 C ATOM 0 H VAL A 17 -7.628 3.798 -3.847 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.822 6.225 -4.805 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.361 6.948 -4.879 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.176 7.060 -2.428 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.822 7.442 -2.984 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.469 5.847 -2.278 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.760 5.490 -3.709 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.997 4.215 -3.612 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.376 4.734 -5.198 1.00 0.00 H new ATOM 224 N CYS A 18 -7.067 4.299 -6.825 1.00 0.00 N ATOM 225 CA CYS A 18 -6.748 4.039 -8.224 1.00 0.00 C ATOM 226 C CYS A 18 -7.521 2.830 -8.742 1.00 0.00 C ATOM 227 O CYS A 18 -7.900 2.776 -9.911 1.00 0.00 O ATOM 228 CB CYS A 18 -5.245 3.806 -8.391 1.00 0.00 C ATOM 229 SG CYS A 18 -4.625 2.314 -7.549 1.00 0.00 S ATOM 0 H CYS A 18 -6.748 3.577 -6.179 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.041 4.913 -8.806 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.016 3.732 -9.454 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.709 4.675 -8.009 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.973 2.346 -6.297 1.00 0.00 H new ATOM 234 N GLY A 19 -7.753 1.860 -7.862 1.00 0.00 N ATOM 235 CA GLY A 19 -8.480 0.665 -8.248 1.00 0.00 C ATOM 236 C GLY A 19 -7.562 -0.511 -8.516 1.00 0.00 C ATOM 237 O GLY A 19 -7.934 -1.452 -9.217 1.00 0.00 O ATOM 0 H GLY A 19 -7.450 1.881 -6.888 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.183 0.400 -7.458 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.068 0.874 -9.142 1.00 0.00 H new ATOM 241 N LYS A 20 -6.357 -0.458 -7.958 1.00 0.00 N ATOM 242 CA LYS A 20 -5.382 -1.527 -8.140 1.00 0.00 C ATOM 243 C LYS A 20 -5.854 -2.814 -7.472 1.00 0.00 C ATOM 244 O LYS A 20 -6.870 -2.827 -6.777 1.00 0.00 O ATOM 245 CB LYS A 20 -4.025 -1.110 -7.567 1.00 0.00 C ATOM 246 CG LYS A 20 -3.130 -0.408 -8.573 1.00 0.00 C ATOM 247 CD LYS A 20 -2.292 -1.401 -9.361 1.00 0.00 C ATOM 248 CE LYS A 20 -0.996 -0.772 -9.850 1.00 0.00 C ATOM 249 NZ LYS A 20 0.066 -0.808 -8.806 1.00 0.00 N ATOM 0 H LYS A 20 -6.032 0.314 -7.376 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.277 -1.711 -9.209 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.187 -0.450 -6.715 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.511 -1.995 -7.191 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.742 0.178 -9.259 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.475 0.291 -8.053 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.065 -2.264 -8.736 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.865 -1.766 -10.213 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.649 -1.299 -10.739 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.182 0.261 -10.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.965 -0.480 -9.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.203 -0.188 -8.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.178 -1.782 -8.459 1.00 0.00 H new ATOM 263 N ALA A 21 -5.109 -3.894 -7.686 1.00 0.00 N ATOM 264 CA ALA A 21 -5.450 -5.185 -7.101 1.00 0.00 C ATOM 265 C ALA A 21 -4.205 -6.042 -6.900 1.00 0.00 C ATOM 266 O ALA A 21 -3.421 -6.242 -7.827 1.00 0.00 O ATOM 267 CB ALA A 21 -6.458 -5.912 -7.979 1.00 0.00 C ATOM 0 H ALA A 21 -4.266 -3.900 -8.260 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.898 -5.007 -6.123 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.704 -6.875 -7.530 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.363 -5.311 -8.068 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.030 -6.072 -8.969 1.00 0.00 H new ATOM 273 N PHE A 22 -4.030 -6.546 -5.682 1.00 0.00 N ATOM 274 CA PHE A 22 -2.879 -7.381 -5.359 1.00 0.00 C ATOM 275 C PHE A 22 -3.304 -8.606 -4.555 1.00 0.00 C ATOM 276 O PHE A 22 -3.739 -8.489 -3.410 1.00 0.00 O ATOM 277 CB PHE A 22 -1.843 -6.575 -4.572 1.00 0.00 C ATOM 278 CG PHE A 22 -1.716 -5.151 -5.032 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.735 -4.241 -4.803 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.576 -4.722 -5.693 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.621 -2.930 -5.225 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.456 -3.412 -6.118 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.480 -2.515 -5.883 1.00 0.00 C ATOM 0 H PHE A 22 -4.670 -6.391 -4.903 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.433 -7.719 -6.294 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.113 -6.585 -3.516 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.873 -7.064 -4.658 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.629 -4.560 -4.288 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.228 -5.419 -5.878 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.423 -2.231 -5.040 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.437 -3.090 -6.633 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.388 -1.491 -6.213 1.00 0.00 H new ATOM 293 N ARG A 23 -3.176 -9.780 -5.165 1.00 0.00 N ATOM 294 CA ARG A 23 -3.548 -11.027 -4.508 1.00 0.00 C ATOM 295 C ARG A 23 -2.893 -11.134 -3.134 1.00 0.00 C ATOM 296 O ARG A 23 -3.304 -11.941 -2.300 1.00 0.00 O ATOM 297 CB ARG A 23 -3.145 -12.223 -5.372 1.00 0.00 C ATOM 298 CG ARG A 23 -1.740 -12.117 -5.942 1.00 0.00 C ATOM 299 CD ARG A 23 -1.133 -13.490 -6.186 1.00 0.00 C ATOM 300 NE ARG A 23 -0.714 -14.132 -4.944 1.00 0.00 N ATOM 301 CZ ARG A 23 -0.003 -15.254 -4.900 1.00 0.00 C ATOM 302 NH1 ARG A 23 0.366 -15.853 -6.023 1.00 0.00 N ATOM 303 NH2 ARG A 23 0.342 -15.777 -3.730 1.00 0.00 N ATOM 0 H ARG A 23 -2.817 -9.893 -6.113 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.630 -11.031 -4.377 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.218 -13.132 -4.776 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.855 -12.323 -6.193 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.767 -11.558 -6.878 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.108 -11.556 -5.254 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.861 -14.123 -6.693 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.275 -13.394 -6.852 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.981 -13.696 -4.062 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.104 -15.453 -6.924 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.912 -16.714 -5.986 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.061 -15.318 -2.863 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.888 -16.638 -3.697 1.00 0.00 H new ATOM 317 N VAL A 24 -1.871 -10.316 -2.906 1.00 0.00 N ATOM 318 CA VAL A 24 -1.159 -10.318 -1.633 1.00 0.00 C ATOM 319 C VAL A 24 -1.397 -9.021 -0.868 1.00 0.00 C ATOM 320 O VAL A 24 -1.812 -8.015 -1.444 1.00 0.00 O ATOM 321 CB VAL A 24 0.356 -10.509 -1.838 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.631 -11.774 -2.637 1.00 0.00 C ATOM 323 CG2 VAL A 24 0.958 -9.293 -2.525 1.00 0.00 C ATOM 0 H VAL A 24 -1.517 -9.643 -3.586 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.549 -11.155 -1.054 1.00 0.00 H new ATOM 0 HB VAL A 24 0.827 -10.616 -0.861 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.706 -11.893 -2.772 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.235 -12.636 -2.101 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.149 -11.701 -3.612 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.029 -9.445 -2.662 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.484 -9.152 -3.497 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.793 -8.409 -1.910 1.00 0.00 H new ATOM 333 N SER A 25 -1.133 -9.052 0.434 1.00 0.00 N ATOM 334 CA SER A 25 -1.322 -7.879 1.280 1.00 0.00 C ATOM 335 C SER A 25 -0.090 -6.979 1.245 1.00 0.00 C ATOM 336 O SER A 25 -0.179 -5.800 0.905 1.00 0.00 O ATOM 337 CB SER A 25 -1.615 -8.305 2.720 1.00 0.00 C ATOM 338 OG SER A 25 -1.621 -7.187 3.591 1.00 0.00 O ATOM 0 H SER A 25 -0.788 -9.876 0.926 1.00 0.00 H new ATOM 0 HA SER A 25 -2.172 -7.317 0.894 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.580 -8.810 2.764 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.864 -9.023 3.050 1.00 0.00 H new ATOM 0 HG SER A 25 -1.812 -7.485 4.505 1.00 0.00 H new ATOM 344 N SER A 26 1.059 -7.546 1.599 1.00 0.00 N ATOM 345 CA SER A 26 2.309 -6.795 1.612 1.00 0.00 C ATOM 346 C SER A 26 2.382 -5.841 0.424 1.00 0.00 C ATOM 347 O SER A 26 2.406 -4.621 0.593 1.00 0.00 O ATOM 348 CB SER A 26 3.503 -7.751 1.586 1.00 0.00 C ATOM 349 OG SER A 26 3.505 -8.533 0.405 1.00 0.00 O ATOM 0 H SER A 26 1.150 -8.522 1.880 1.00 0.00 H new ATOM 0 HA SER A 26 2.342 -6.208 2.530 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.430 -7.181 1.650 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.469 -8.404 2.458 1.00 0.00 H new ATOM 0 HG SER A 26 4.279 -9.134 0.412 1.00 0.00 H new ATOM 355 N HIS A 27 2.418 -6.405 -0.779 1.00 0.00 N ATOM 356 CA HIS A 27 2.487 -5.605 -1.997 1.00 0.00 C ATOM 357 C HIS A 27 1.476 -4.463 -1.956 1.00 0.00 C ATOM 358 O HIS A 27 1.850 -3.291 -1.910 1.00 0.00 O ATOM 359 CB HIS A 27 2.234 -6.482 -3.224 1.00 0.00 C ATOM 360 CG HIS A 27 3.289 -7.522 -3.445 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.461 -8.176 -4.646 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.231 -8.019 -2.609 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.462 -9.031 -4.540 1.00 0.00 C ATOM 364 NE2 HIS A 27 4.947 -8.956 -3.314 1.00 0.00 N ATOM 0 H HIS A 27 2.401 -7.413 -0.937 1.00 0.00 H new ATOM 0 HA HIS A 27 3.488 -5.178 -2.065 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.267 -6.974 -3.116 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.171 -5.847 -4.108 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.390 -7.732 -1.580 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.823 -9.681 -5.323 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.726 -9.504 -2.950 1.00 0.00 H new ATOM 372 N LEU A 28 0.195 -4.814 -1.974 1.00 0.00 N ATOM 373 CA LEU A 28 -0.871 -3.818 -1.939 1.00 0.00 C ATOM 374 C LEU A 28 -0.523 -2.681 -0.984 1.00 0.00 C ATOM 375 O LEU A 28 -0.685 -1.506 -1.315 1.00 0.00 O ATOM 376 CB LEU A 28 -2.189 -4.468 -1.517 1.00 0.00 C ATOM 377 CG LEU A 28 -3.285 -3.515 -1.038 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.538 -2.430 -2.072 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.566 -4.281 -0.740 1.00 0.00 C ATOM 0 H LEU A 28 -0.131 -5.780 -2.013 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.981 -3.405 -2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.576 -5.039 -2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.980 -5.180 -0.719 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.949 -3.039 -0.117 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.321 -1.761 -1.714 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.622 -1.862 -2.235 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.853 -2.888 -3.010 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.335 -3.587 -0.400 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.907 -4.786 -1.644 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.375 -5.020 0.038 1.00 0.00 H new ATOM 391 N VAL A 29 -0.041 -3.038 0.203 1.00 0.00 N ATOM 392 CA VAL A 29 0.333 -2.048 1.205 1.00 0.00 C ATOM 393 C VAL A 29 1.409 -1.108 0.674 1.00 0.00 C ATOM 394 O VAL A 29 1.233 0.110 0.665 1.00 0.00 O ATOM 395 CB VAL A 29 0.844 -2.719 2.494 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.216 -1.671 3.531 1.00 0.00 C ATOM 397 CG2 VAL A 29 -0.200 -3.679 3.044 1.00 0.00 C ATOM 0 H VAL A 29 0.099 -4.006 0.493 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.565 -1.475 1.434 1.00 0.00 H new ATOM 0 HB VAL A 29 1.740 -3.291 2.254 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.575 -2.164 4.434 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.001 -1.028 3.133 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.340 -1.069 3.770 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.177 -4.144 3.955 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.115 -3.131 3.269 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.411 -4.450 2.303 1.00 0.00 H new ATOM 407 N GLN A 30 2.523 -1.682 0.232 1.00 0.00 N ATOM 408 CA GLN A 30 3.629 -0.894 -0.301 1.00 0.00 C ATOM 409 C GLN A 30 3.156 0.010 -1.434 1.00 0.00 C ATOM 410 O GLN A 30 3.763 1.045 -1.711 1.00 0.00 O ATOM 411 CB GLN A 30 4.744 -1.815 -0.800 1.00 0.00 C ATOM 412 CG GLN A 30 5.324 -2.709 0.284 1.00 0.00 C ATOM 413 CD GLN A 30 5.636 -1.953 1.560 1.00 0.00 C ATOM 414 OE1 GLN A 30 6.761 -1.499 1.767 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.638 -1.815 2.425 1.00 0.00 N ATOM 0 H GLN A 30 2.684 -2.689 0.232 1.00 0.00 H new ATOM 0 HA GLN A 30 4.016 -0.267 0.502 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.356 -2.439 -1.605 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.543 -1.207 -1.225 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.619 -3.510 0.504 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.235 -3.179 -0.087 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.721 -2.208 2.212 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.788 -1.316 3.302 1.00 0.00 H new ATOM 424 N HIS A 31 2.068 -0.387 -2.087 1.00 0.00 N ATOM 425 CA HIS A 31 1.513 0.389 -3.191 1.00 0.00 C ATOM 426 C HIS A 31 0.644 1.530 -2.670 1.00 0.00 C ATOM 427 O HIS A 31 0.440 2.532 -3.357 1.00 0.00 O ATOM 428 CB HIS A 31 0.692 -0.512 -4.113 1.00 0.00 C ATOM 429 CG HIS A 31 -0.416 0.206 -4.821 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.209 1.009 -5.923 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.748 0.236 -4.580 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.365 1.504 -6.327 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.315 1.050 -5.529 1.00 0.00 N ATOM 0 H HIS A 31 1.554 -1.241 -1.871 1.00 0.00 H new ATOM 0 HA HIS A 31 2.342 0.815 -3.756 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.354 -0.961 -4.853 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.269 -1.328 -3.527 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.268 -0.284 -3.789 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.509 2.167 -7.167 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.308 1.269 -5.606 1.00 0.00 H new ATOM 441 N HIS A 32 0.135 1.372 -1.452 1.00 0.00 N ATOM 442 CA HIS A 32 -0.712 2.389 -0.840 1.00 0.00 C ATOM 443 C HIS A 32 0.095 3.643 -0.513 1.00 0.00 C ATOM 444 O HIS A 32 -0.453 4.639 -0.039 1.00 0.00 O ATOM 445 CB HIS A 32 -1.364 1.842 0.431 1.00 0.00 C ATOM 446 CG HIS A 32 -2.619 1.066 0.173 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.653 1.543 -0.605 1.00 0.00 N ATOM 448 CD2 HIS A 32 -3.002 -0.162 0.594 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.618 0.643 -0.649 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.248 -0.402 0.070 1.00 0.00 N ATOM 0 H HIS A 32 0.294 0.550 -0.870 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.492 2.656 -1.554 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.650 1.201 0.949 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.591 2.672 1.100 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -3.670 2.449 -1.073 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.433 -0.829 1.225 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.552 0.744 -1.182 1.00 0.00 H new ATOM 458 N SER A 33 1.398 3.585 -0.767 1.00 0.00 N ATOM 459 CA SER A 33 2.280 4.714 -0.496 1.00 0.00 C ATOM 460 C SER A 33 2.804 5.319 -1.795 1.00 0.00 C ATOM 461 O SER A 33 3.577 6.277 -1.780 1.00 0.00 O ATOM 462 CB SER A 33 3.452 4.272 0.383 1.00 0.00 C ATOM 463 OG SER A 33 4.168 5.391 0.879 1.00 0.00 O ATOM 0 H SER A 33 1.866 2.769 -1.160 1.00 0.00 H new ATOM 0 HA SER A 33 1.705 5.474 0.032 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.081 3.675 1.216 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.122 3.634 -0.193 1.00 0.00 H new ATOM 0 HG SER A 33 4.214 6.083 0.186 1.00 0.00 H new ATOM 469 N VAL A 34 2.376 4.753 -2.919 1.00 0.00 N ATOM 470 CA VAL A 34 2.800 5.236 -4.228 1.00 0.00 C ATOM 471 C VAL A 34 2.047 6.503 -4.616 1.00 0.00 C ATOM 472 O VAL A 34 2.590 7.380 -5.289 1.00 0.00 O ATOM 473 CB VAL A 34 2.582 4.169 -5.317 1.00 0.00 C ATOM 474 CG1 VAL A 34 3.092 2.815 -4.848 1.00 0.00 C ATOM 475 CG2 VAL A 34 1.111 4.091 -5.699 1.00 0.00 C ATOM 0 H VAL A 34 1.736 3.959 -2.949 1.00 0.00 H new ATOM 0 HA VAL A 34 3.865 5.457 -4.154 1.00 0.00 H new ATOM 0 HB VAL A 34 3.149 4.457 -6.202 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.929 2.074 -5.631 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.158 2.884 -4.629 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.555 2.516 -3.948 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.975 3.332 -6.470 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.521 3.827 -4.822 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.782 5.058 -6.080 1.00 0.00 H new ATOM 485 N HIS A 35 0.792 6.595 -4.186 1.00 0.00 N ATOM 486 CA HIS A 35 -0.036 7.757 -4.487 1.00 0.00 C ATOM 487 C HIS A 35 0.384 8.957 -3.644 1.00 0.00 C ATOM 488 O HIS A 35 0.720 10.015 -4.176 1.00 0.00 O ATOM 489 CB HIS A 35 -1.510 7.437 -4.240 1.00 0.00 C ATOM 490 CG HIS A 35 -1.934 6.107 -4.783 1.00 0.00 C ATOM 491 ND1 HIS A 35 -1.849 5.778 -6.119 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.445 5.019 -4.161 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.292 4.546 -6.296 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.659 4.063 -5.123 1.00 0.00 N ATOM 0 H HIS A 35 0.327 5.879 -3.628 1.00 0.00 H new ATOM 0 HA HIS A 35 0.103 8.008 -5.539 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.704 7.461 -3.168 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.123 8.217 -4.692 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.647 4.921 -3.105 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.345 4.023 -7.239 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.040 3.131 -4.958 1.00 0.00 H new