USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 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 8 CYS SG : rot 169:sc= -0.873 USER MOD Set 1.2: A 11 CYS SG : rot -102:sc= -2.31! USER MOD Set 1.3: A 24 HIS :FLIP no HD1:sc= -0.137 F(o=-7.8!,f=-5.1) USER MOD Set 1.4: A 28 HIS :FLIP no HE2:sc= -1.79 X(o=-5.5!,f=-5.1) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -47:sc= 0.814 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 12:sc= 0.306 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 94 N TYR A 6 6.482 -7.716 0.895 1.00 0.00 N ATOM 95 CA TYR A 6 6.450 -6.517 0.037 1.00 0.00 C ATOM 96 C TYR A 6 6.075 -5.228 0.773 1.00 0.00 C ATOM 97 O TYR A 6 5.149 -5.200 1.581 1.00 0.00 O ATOM 98 CB TYR A 6 5.518 -6.729 -1.155 1.00 0.00 C ATOM 99 CG TYR A 6 6.168 -7.668 -2.182 1.00 0.00 C ATOM 100 CD1 TYR A 6 7.163 -7.173 -3.005 1.00 0.00 C ATOM 101 CD2 TYR A 6 5.707 -8.964 -2.341 1.00 0.00 C ATOM 102 CE1 TYR A 6 7.689 -7.966 -4.012 1.00 0.00 C ATOM 103 CE2 TYR A 6 6.244 -9.775 -3.333 1.00 0.00 C ATOM 104 CZ TYR A 6 7.237 -9.275 -4.175 1.00 0.00 C ATOM 105 OH TYR A 6 7.732 -10.030 -5.176 1.00 0.00 O ATOM 0 HA TYR A 6 7.474 -6.382 -0.310 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.572 -7.151 -0.815 1.00 0.00 H new ATOM 0 HB3 TYR A 6 5.290 -5.771 -1.622 1.00 0.00 H new ATOM 0 HD1 TYR A 6 7.530 -6.167 -2.863 1.00 0.00 H new ATOM 0 HD2 TYR A 6 4.930 -9.344 -1.694 1.00 0.00 H new ATOM 0 HE1 TYR A 6 8.449 -7.571 -4.670 1.00 0.00 H new ATOM 0 HE2 TYR A 6 5.894 -10.790 -3.452 1.00 0.00 H new ATOM 0 HH TYR A 6 7.316 -10.917 -5.153 1.00 0.00 H new ATOM 115 N THR A 7 6.891 -4.212 0.513 1.00 0.00 N ATOM 116 CA THR A 7 6.692 -2.831 1.000 1.00 0.00 C ATOM 117 C THR A 7 5.508 -2.163 0.280 1.00 0.00 C ATOM 118 O THR A 7 5.156 -2.543 -0.836 1.00 0.00 O ATOM 119 CB THR A 7 7.967 -1.989 0.818 1.00 0.00 C ATOM 120 OG1 THR A 7 8.404 -2.033 -0.543 1.00 0.00 O ATOM 121 CG2 THR A 7 9.089 -2.444 1.755 1.00 0.00 C ATOM 0 H THR A 7 7.732 -4.317 -0.055 1.00 0.00 H new ATOM 0 HA THR A 7 6.467 -2.886 2.065 1.00 0.00 H new ATOM 0 HB THR A 7 7.720 -0.960 1.078 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.215 -1.492 -0.644 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.971 -1.824 1.595 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.761 -2.347 2.790 1.00 0.00 H new ATOM 0 HG23 THR A 7 9.335 -3.486 1.549 1.00 0.00 H new ATOM 129 N CYS A 8 4.968 -1.109 0.890 1.00 0.00 N ATOM 130 CA CYS A 8 3.807 -0.420 0.352 1.00 0.00 C ATOM 131 C CYS A 8 4.276 0.892 -0.278 1.00 0.00 C ATOM 132 O CYS A 8 3.562 1.489 -1.082 1.00 0.00 O ATOM 133 CB CYS A 8 2.740 -0.190 1.424 1.00 0.00 C ATOM 134 SG CYS A 8 1.093 -0.663 0.779 1.00 0.00 S ATOM 0 H CYS A 8 5.322 -0.715 1.762 1.00 0.00 H new ATOM 0 HA CYS A 8 3.334 -1.039 -0.411 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.974 -0.776 2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.735 0.858 1.725 1.00 0.00 H new ATOM 0 HG CYS A 8 0.235 -0.685 1.755 1.00 0.00 H new ATOM 139 N SER A 9 5.566 1.212 -0.133 1.00 0.00 N ATOM 140 CA SER A 9 6.246 2.506 -0.438 1.00 0.00 C ATOM 141 C SER A 9 5.844 3.624 0.534 1.00 0.00 C ATOM 142 O SER A 9 6.648 3.978 1.392 1.00 0.00 O ATOM 143 CB SER A 9 6.182 2.982 -1.901 1.00 0.00 C ATOM 144 OG SER A 9 4.943 3.603 -2.270 1.00 0.00 O ATOM 0 H SER A 9 6.229 0.527 0.230 1.00 0.00 H new ATOM 0 HA SER A 9 7.298 2.269 -0.282 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.994 3.688 -2.076 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.355 2.128 -2.556 1.00 0.00 H new ATOM 0 HG SER A 9 4.195 3.056 -1.951 1.00 0.00 H new ATOM 150 N PHE A 10 4.535 3.838 0.629 1.00 0.00 N ATOM 151 CA PHE A 10 3.908 4.844 1.509 1.00 0.00 C ATOM 152 C PHE A 10 4.200 4.648 3.005 1.00 0.00 C ATOM 153 O PHE A 10 4.431 5.629 3.706 1.00 0.00 O ATOM 154 CB PHE A 10 2.410 4.760 1.264 1.00 0.00 C ATOM 155 CG PHE A 10 1.730 6.109 1.032 1.00 0.00 C ATOM 156 CD1 PHE A 10 1.828 6.696 -0.222 1.00 0.00 C ATOM 157 CD2 PHE A 10 0.849 6.623 1.977 1.00 0.00 C ATOM 158 CE1 PHE A 10 1.058 7.808 -0.531 1.00 0.00 C ATOM 159 CE2 PHE A 10 0.069 7.729 1.665 1.00 0.00 C ATOM 160 CZ PHE A 10 0.185 8.328 0.417 1.00 0.00 C ATOM 0 H PHE A 10 3.855 3.307 0.085 1.00 0.00 H new ATOM 0 HA PHE A 10 4.327 5.820 1.265 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.231 4.123 0.397 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.941 4.273 2.119 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.504 6.287 -0.958 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.771 6.163 2.951 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.137 8.268 -1.505 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.627 8.123 2.391 1.00 0.00 H new ATOM 0 HZ PHE A 10 -0.406 9.201 0.183 1.00 0.00 H new ATOM 170 N CYS A 11 4.223 3.394 3.475 1.00 0.00 N ATOM 171 CA CYS A 11 4.599 3.132 4.852 1.00 0.00 C ATOM 172 C CYS A 11 5.842 2.239 4.849 1.00 0.00 C ATOM 173 O CYS A 11 6.314 1.822 5.905 1.00 0.00 O ATOM 174 CB CYS A 11 3.449 2.507 5.645 1.00 0.00 C ATOM 175 SG CYS A 11 2.679 1.162 4.673 1.00 0.00 S ATOM 0 H CYS A 11 3.989 2.566 2.927 1.00 0.00 H new ATOM 0 HA CYS A 11 4.829 4.072 5.353 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.820 2.116 6.593 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.705 3.267 5.883 1.00 0.00 H new ATOM 0 HG CYS A 11 1.567 1.586 4.150 1.00 0.00 H new ATOM 180 N LYS A 12 6.508 2.067 3.703 1.00 0.00 N ATOM 181 CA LYS A 12 7.569 1.039 3.494 1.00 0.00 C ATOM 182 C LYS A 12 7.479 -0.259 4.344 1.00 0.00 C ATOM 183 O LYS A 12 8.446 -1.002 4.507 1.00 0.00 O ATOM 184 CB LYS A 12 8.973 1.677 3.531 1.00 0.00 C ATOM 185 CG LYS A 12 9.439 2.375 4.822 1.00 0.00 C ATOM 186 CD LYS A 12 8.901 3.801 4.990 1.00 0.00 C ATOM 187 CE LYS A 12 9.573 4.515 6.167 1.00 0.00 C ATOM 188 NZ LYS A 12 9.002 5.853 6.383 1.00 0.00 N ATOM 0 H LYS A 12 6.334 2.638 2.876 1.00 0.00 H new ATOM 0 HA LYS A 12 7.370 0.662 2.491 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.696 0.895 3.299 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.024 2.408 2.724 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.128 1.777 5.679 1.00 0.00 H new ATOM 0 HG3 LYS A 12 10.529 2.405 4.833 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.071 4.366 4.074 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.823 3.769 5.149 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.455 3.918 7.071 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.643 4.601 5.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.479 6.309 7.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.136 6.430 5.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.986 5.768 6.587 1.00 0.00 H new ATOM 202 N ARG A 13 6.242 -0.610 4.692 1.00 0.00 N ATOM 203 CA ARG A 13 5.877 -1.761 5.537 1.00 0.00 C ATOM 204 C ARG A 13 5.870 -3.052 4.721 1.00 0.00 C ATOM 205 O ARG A 13 5.213 -3.158 3.687 1.00 0.00 O ATOM 206 CB ARG A 13 4.483 -1.521 6.118 1.00 0.00 C ATOM 207 CG ARG A 13 4.445 -1.197 7.614 1.00 0.00 C ATOM 208 CD ARG A 13 4.010 -2.420 8.427 1.00 0.00 C ATOM 209 NE ARG A 13 3.373 -1.980 9.684 1.00 0.00 N ATOM 210 CZ ARG A 13 3.950 -1.848 10.881 1.00 0.00 C ATOM 211 NH1 ARG A 13 5.219 -2.163 11.097 1.00 0.00 N ATOM 212 NH2 ARG A 13 3.239 -1.410 11.910 1.00 0.00 N ATOM 0 H ARG A 13 5.427 -0.081 4.383 1.00 0.00 H new ATOM 0 HA ARG A 13 6.611 -1.863 6.336 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.017 -0.700 5.573 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.875 -2.408 5.940 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.430 -0.868 7.944 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.756 -0.372 7.794 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.313 -3.025 7.847 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.873 -3.049 8.646 1.00 0.00 H new ATOM 0 HE ARG A 13 2.380 -1.751 9.632 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.793 -2.521 10.333 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.622 -2.047 12.027 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.254 -1.175 11.786 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.677 -1.308 12.826 1.00 0.00 H new ATOM 226 N GLU A 14 6.714 -3.957 5.186 1.00 0.00 N ATOM 227 CA GLU A 14 6.878 -5.309 4.621 1.00 0.00 C ATOM 228 C GLU A 14 5.698 -6.223 4.987 1.00 0.00 C ATOM 229 O GLU A 14 5.435 -6.483 6.159 1.00 0.00 O ATOM 230 CB GLU A 14 8.199 -5.891 5.127 1.00 0.00 C ATOM 231 CG GLU A 14 9.403 -5.177 4.504 1.00 0.00 C ATOM 232 CD GLU A 14 10.485 -4.827 5.532 1.00 0.00 C ATOM 233 OE1 GLU A 14 10.740 -5.659 6.432 1.00 0.00 O ATOM 234 OE2 GLU A 14 11.009 -3.700 5.417 1.00 0.00 O ATOM 0 H GLU A 14 7.323 -3.780 5.985 1.00 0.00 H new ATOM 0 HA GLU A 14 6.896 -5.242 3.533 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.244 -5.803 6.213 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.243 -6.954 4.891 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.835 -5.812 3.730 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.064 -4.264 4.015 1.00 0.00 H new ATOM 241 N PHE A 15 4.925 -6.564 3.963 1.00 0.00 N ATOM 242 CA PHE A 15 3.784 -7.493 4.088 1.00 0.00 C ATOM 243 C PHE A 15 4.015 -8.843 3.399 1.00 0.00 C ATOM 244 O PHE A 15 4.289 -8.913 2.202 1.00 0.00 O ATOM 245 CB PHE A 15 2.528 -6.875 3.472 1.00 0.00 C ATOM 246 CG PHE A 15 1.759 -5.912 4.383 1.00 0.00 C ATOM 247 CD1 PHE A 15 2.358 -4.792 4.949 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.396 -6.122 4.540 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.591 -3.896 5.682 1.00 0.00 C ATOM 250 CE2 PHE A 15 -0.371 -5.226 5.273 1.00 0.00 C ATOM 251 CZ PHE A 15 0.230 -4.115 5.853 1.00 0.00 C ATOM 0 H PHE A 15 5.063 -6.209 3.017 1.00 0.00 H new ATOM 0 HA PHE A 15 3.667 -7.667 5.158 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.813 -6.342 2.565 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.857 -7.680 3.172 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.416 -4.620 4.819 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.070 -6.986 4.090 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.055 -3.025 6.121 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.432 -5.392 5.392 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.360 -3.423 6.436 1.00 0.00 H new ATOM 261 N ARG A 16 3.706 -9.892 4.158 1.00 0.00 N ATOM 262 CA ARG A 16 3.625 -11.287 3.669 1.00 0.00 C ATOM 263 C ARG A 16 2.313 -11.557 2.903 1.00 0.00 C ATOM 264 O ARG A 16 1.532 -12.463 3.190 1.00 0.00 O ATOM 265 CB ARG A 16 3.805 -12.237 4.860 1.00 0.00 C ATOM 266 CG ARG A 16 5.266 -12.662 5.046 1.00 0.00 C ATOM 267 CD ARG A 16 5.719 -13.661 3.975 1.00 0.00 C ATOM 268 NE ARG A 16 5.035 -14.951 4.187 1.00 0.00 N ATOM 269 CZ ARG A 16 5.055 -16.018 3.385 1.00 0.00 C ATOM 270 NH1 ARG A 16 5.570 -15.984 2.163 1.00 0.00 N ATOM 271 NH2 ARG A 16 4.432 -17.125 3.759 1.00 0.00 N ATOM 0 H ARG A 16 3.499 -9.805 5.153 1.00 0.00 H new ATOM 0 HA ARG A 16 4.425 -11.462 2.949 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.452 -11.749 5.768 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.187 -13.123 4.713 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.906 -11.780 5.012 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.390 -13.108 6.033 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.490 -13.275 2.982 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.799 -13.797 4.023 1.00 0.00 H new ATOM 0 HE ARG A 16 4.485 -15.037 5.042 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.972 -15.118 1.803 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.564 -16.823 1.584 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.942 -17.157 4.653 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.442 -17.945 3.153 1.00 0.00 H new ATOM 285 N SER A 17 2.019 -10.626 2.001 1.00 0.00 N ATOM 286 CA SER A 17 0.748 -10.550 1.256 1.00 0.00 C ATOM 287 C SER A 17 0.923 -9.858 -0.097 1.00 0.00 C ATOM 288 O SER A 17 1.904 -9.159 -0.335 1.00 0.00 O ATOM 289 CB SER A 17 -0.289 -9.772 2.070 1.00 0.00 C ATOM 290 OG SER A 17 -0.759 -10.589 3.143 1.00 0.00 O ATOM 0 H SER A 17 2.669 -9.880 1.755 1.00 0.00 H new ATOM 0 HA SER A 17 0.412 -11.573 1.085 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.153 -8.856 2.462 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.122 -9.476 1.432 1.00 0.00 H new ATOM 0 HG SER A 17 -0.188 -11.381 3.225 1.00 0.00 H new ATOM 296 N ALA A 18 -0.029 -10.154 -0.977 1.00 0.00 N ATOM 297 CA ALA A 18 -0.122 -9.521 -2.305 1.00 0.00 C ATOM 298 C ALA A 18 -1.401 -8.673 -2.420 1.00 0.00 C ATOM 299 O ALA A 18 -1.350 -7.463 -2.212 1.00 0.00 O ATOM 300 CB ALA A 18 -0.009 -10.585 -3.405 1.00 0.00 C ATOM 0 H ALA A 18 -0.763 -10.839 -0.797 1.00 0.00 H new ATOM 0 HA ALA A 18 0.713 -8.833 -2.437 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.079 -10.107 -4.382 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.950 -11.097 -3.319 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.817 -11.308 -3.296 1.00 0.00 H new ATOM 306 N GLN A 19 -2.555 -9.336 -2.506 1.00 0.00 N ATOM 307 CA GLN A 19 -3.862 -8.661 -2.645 1.00 0.00 C ATOM 308 C GLN A 19 -4.245 -7.787 -1.433 1.00 0.00 C ATOM 309 O GLN A 19 -4.604 -6.625 -1.613 1.00 0.00 O ATOM 310 CB GLN A 19 -4.933 -9.711 -2.943 1.00 0.00 C ATOM 311 CG GLN A 19 -5.990 -9.143 -3.894 1.00 0.00 C ATOM 312 CD GLN A 19 -7.047 -10.184 -4.275 1.00 0.00 C ATOM 313 OE1 GLN A 19 -7.532 -10.966 -3.471 1.00 0.00 O ATOM 314 NE2 GLN A 19 -7.439 -10.192 -5.529 1.00 0.00 N ATOM 0 H GLN A 19 -2.618 -10.354 -2.482 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.784 -7.961 -3.477 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.472 -10.593 -3.387 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.405 -10.031 -2.014 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -6.477 -8.289 -3.424 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -5.503 -8.775 -4.797 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.030 -9.537 -6.195 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.152 -10.853 -5.836 1.00 0.00 H new ATOM 323 N ALA A 20 -4.004 -8.301 -0.223 1.00 0.00 N ATOM 324 CA ALA A 20 -4.179 -7.532 1.029 1.00 0.00 C ATOM 325 C ALA A 20 -3.332 -6.245 1.068 1.00 0.00 C ATOM 326 O ALA A 20 -3.867 -5.171 1.329 1.00 0.00 O ATOM 327 CB ALA A 20 -3.857 -8.418 2.236 1.00 0.00 C ATOM 0 H ALA A 20 -3.683 -9.258 -0.076 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.222 -7.219 1.068 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.988 -7.845 3.154 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.528 -9.277 2.246 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.826 -8.764 2.169 1.00 0.00 H new ATOM 333 N LEU A 21 -2.096 -6.342 0.577 1.00 0.00 N ATOM 334 CA LEU A 21 -1.163 -5.202 0.471 1.00 0.00 C ATOM 335 C LEU A 21 -1.572 -4.215 -0.639 1.00 0.00 C ATOM 336 O LEU A 21 -1.616 -3.014 -0.388 1.00 0.00 O ATOM 337 CB LEU A 21 0.266 -5.752 0.300 1.00 0.00 C ATOM 338 CG LEU A 21 1.455 -4.781 0.454 1.00 0.00 C ATOM 339 CD1 LEU A 21 1.695 -3.933 -0.798 1.00 0.00 C ATOM 340 CD2 LEU A 21 1.319 -3.894 1.694 1.00 0.00 C ATOM 0 H LEU A 21 -1.703 -7.220 0.236 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.200 -4.613 1.387 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.400 -6.556 1.023 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.331 -6.201 -0.691 1.00 0.00 H new ATOM 0 HG LEU A 21 2.334 -5.411 0.588 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.543 -3.269 -0.631 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.907 -4.586 -1.645 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.806 -3.339 -1.011 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.179 -3.227 1.761 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.406 -3.303 1.620 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.275 -4.519 2.586 1.00 0.00 H new ATOM 352 N GLY A 22 -1.979 -4.745 -1.803 1.00 0.00 N ATOM 353 CA GLY A 22 -2.518 -3.942 -2.926 1.00 0.00 C ATOM 354 C GLY A 22 -3.718 -3.074 -2.506 1.00 0.00 C ATOM 355 O GLY A 22 -3.710 -1.856 -2.685 1.00 0.00 O ATOM 0 H GLY A 22 -1.946 -5.746 -1.998 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.730 -3.301 -3.321 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.821 -4.609 -3.733 1.00 0.00 H new ATOM 359 N GLY A 23 -4.672 -3.722 -1.822 1.00 0.00 N ATOM 360 CA GLY A 23 -5.821 -3.028 -1.201 1.00 0.00 C ATOM 361 C GLY A 23 -5.399 -2.011 -0.125 1.00 0.00 C ATOM 362 O GLY A 23 -5.902 -0.888 -0.099 1.00 0.00 O ATOM 0 H GLY A 23 -4.674 -4.732 -1.682 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.390 -2.514 -1.976 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.486 -3.767 -0.754 1.00 0.00 H new ATOM 366 N HIS A 24 -4.367 -2.371 0.640 1.00 0.00 N ATOM 367 CA HIS A 24 -3.915 -1.592 1.781 1.00 0.00 C ATOM 368 C HIS A 24 -3.229 -0.316 1.292 1.00 0.00 C ATOM 369 O HIS A 24 -3.286 0.717 1.956 1.00 0.00 O ATOM 370 CB HIS A 24 -3.018 -2.435 2.692 1.00 0.00 C ATOM 371 CG HIS A 24 -2.199 -1.625 3.666 1.00 0.00 C ATOM 372 ND1 HIS A 24 -1.210 -0.708 3.453 1.00 0.00 N flip ATOM 373 CD2 HIS A 24 -2.358 -1.717 5.038 1.00 0.00 C flip ATOM 374 CE1 HIS A 24 -0.790 -0.263 4.631 1.00 0.00 C flip ATOM 375 NE2 HIS A 24 -1.500 -0.888 5.615 1.00 0.00 N flip ATOM 0 H HIS A 24 -3.822 -3.218 0.479 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.772 -1.294 2.385 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.640 -3.135 3.250 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.345 -3.029 2.074 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.062 -2.356 5.551 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.014 0.472 4.785 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -1.390 -0.743 6.619 1.00 0.00 H new ATOM 383 N MET A 25 -2.521 -0.441 0.166 1.00 0.00 N ATOM 384 CA MET A 25 -1.909 0.662 -0.608 1.00 0.00 C ATOM 385 C MET A 25 -2.970 1.643 -1.134 1.00 0.00 C ATOM 386 O MET A 25 -2.836 2.851 -0.964 1.00 0.00 O ATOM 387 CB MET A 25 -1.139 0.042 -1.780 1.00 0.00 C ATOM 388 CG MET A 25 0.112 0.817 -2.207 1.00 0.00 C ATOM 389 SD MET A 25 -0.175 2.457 -2.964 1.00 0.00 S ATOM 390 CE MET A 25 1.181 2.452 -4.117 1.00 0.00 C ATOM 0 H MET A 25 -2.346 -1.353 -0.257 1.00 0.00 H new ATOM 0 HA MET A 25 -1.241 1.230 0.040 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.846 -0.972 -1.508 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.810 -0.038 -2.636 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.748 0.950 -1.332 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.669 0.205 -2.916 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.180 3.383 -4.684 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.121 2.360 -3.573 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.074 1.610 -4.801 1.00 0.00 H new ATOM 400 N ASN A 26 -4.058 1.106 -1.687 1.00 0.00 N ATOM 401 CA ASN A 26 -5.197 1.921 -2.164 1.00 0.00 C ATOM 402 C ASN A 26 -5.886 2.692 -1.018 1.00 0.00 C ATOM 403 O ASN A 26 -6.155 3.886 -1.146 1.00 0.00 O ATOM 404 CB ASN A 26 -6.205 1.026 -2.894 1.00 0.00 C ATOM 405 CG ASN A 26 -7.170 1.809 -3.795 1.00 0.00 C ATOM 406 OD1 ASN A 26 -7.321 3.019 -3.750 1.00 0.00 O ATOM 407 ND2 ASN A 26 -7.830 1.114 -4.691 1.00 0.00 N ATOM 0 H ASN A 26 -4.183 0.103 -1.820 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.805 2.667 -2.855 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.663 0.299 -3.499 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.781 0.464 -2.159 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.460 1.586 -5.339 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.713 0.102 -4.739 1.00 0.00 H new ATOM 414 N VAL A 27 -6.015 2.042 0.143 1.00 0.00 N ATOM 415 CA VAL A 27 -6.585 2.679 1.352 1.00 0.00 C ATOM 416 C VAL A 27 -5.755 3.867 1.897 1.00 0.00 C ATOM 417 O VAL A 27 -6.189 4.534 2.835 1.00 0.00 O ATOM 418 CB VAL A 27 -6.966 1.616 2.409 1.00 0.00 C ATOM 419 CG1 VAL A 27 -5.876 1.250 3.423 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.259 2.018 3.122 1.00 0.00 C ATOM 0 H VAL A 27 -5.733 1.071 0.279 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.515 3.162 1.050 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.111 0.700 1.837 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.258 0.497 4.112 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.008 0.853 2.897 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.586 2.139 3.982 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.516 1.261 3.863 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.118 2.978 3.618 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.066 2.101 2.394 1.00 0.00 H new ATOM 430 N HIS A 28 -4.555 4.090 1.342 1.00 0.00 N ATOM 431 CA HIS A 28 -3.730 5.229 1.708 1.00 0.00 C ATOM 432 C HIS A 28 -4.458 6.526 1.347 1.00 0.00 C ATOM 433 O HIS A 28 -4.132 7.591 1.870 1.00 0.00 O ATOM 434 CB HIS A 28 -2.346 5.128 1.063 1.00 0.00 C ATOM 435 CG HIS A 28 -1.455 4.079 1.686 1.00 0.00 C ATOM 436 ND1 HIS A 28 -0.489 3.288 1.135 1.00 0.00 N flip ATOM 437 CD2 HIS A 28 -1.508 3.750 3.030 1.00 0.00 C flip ATOM 438 CE1 HIS A 28 0.021 2.522 2.090 1.00 0.00 C flip ATOM 439 NE2 HIS A 28 -0.611 2.805 3.265 1.00 0.00 N flip ATOM 0 H HIS A 28 -4.140 3.486 0.633 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.565 5.232 2.785 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.466 4.906 0.003 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.852 6.097 1.132 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -0.207 3.286 0.155 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.169 4.190 3.762 1.00 0.00 H new ATOM 0 HE1 HIS A 28 0.808 1.794 1.959 1.00 0.00 H new