USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 175 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 169:sc= 0.459 USER MOD Set 1.2: A 18 CYS SG : rot -30:sc= -0.398 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.05 K(o=-0.99,f=-2.8) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.184 X(o=-0.18,f=-0.26) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.063 K(o=-0.063,f=-1) USER MOD Single : A 32 GLN : amide:sc= -0.384 X(o=-0.38,f=0) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -1.024 13.577 -5.082 1.00 0.00 N ATOM 126 CA PRO A 12 -0.415 13.203 -3.803 1.00 0.00 C ATOM 127 C PRO A 12 -0.494 11.703 -3.539 1.00 0.00 C ATOM 128 O PRO A 12 0.432 11.111 -2.986 1.00 0.00 O ATOM 129 CB PRO A 12 -1.249 13.972 -2.775 1.00 0.00 C ATOM 130 CG PRO A 12 -2.568 14.180 -3.436 1.00 0.00 C ATOM 131 CD PRO A 12 -2.276 14.333 -4.903 1.00 0.00 C ATOM 0 HA PRO A 12 0.648 13.440 -3.773 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.355 13.407 -1.849 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.781 14.922 -2.517 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.232 13.335 -3.256 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.066 15.066 -3.043 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.081 13.929 -5.517 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.157 15.380 -5.182 1.00 0.00 H new ATOM 139 N TYR A 13 -1.606 11.095 -3.937 1.00 0.00 N ATOM 140 CA TYR A 13 -1.807 9.665 -3.742 1.00 0.00 C ATOM 141 C TYR A 13 -1.277 8.872 -4.933 1.00 0.00 C ATOM 142 O TYR A 13 -1.422 9.287 -6.082 1.00 0.00 O ATOM 143 CB TYR A 13 -3.291 9.361 -3.532 1.00 0.00 C ATOM 144 CG TYR A 13 -3.955 10.259 -2.513 1.00 0.00 C ATOM 145 CD1 TYR A 13 -3.660 10.147 -1.161 1.00 0.00 C ATOM 146 CD2 TYR A 13 -4.878 11.222 -2.905 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.265 10.966 -0.227 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.487 12.046 -1.978 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.178 11.914 -0.640 1.00 0.00 C ATOM 150 OH TYR A 13 -5.781 12.732 0.287 1.00 0.00 O ATOM 0 H TYR A 13 -2.382 11.571 -4.397 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.252 9.364 -2.853 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.812 9.459 -4.485 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.399 8.324 -3.215 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.945 9.407 -0.834 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.123 11.328 -3.951 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.024 10.864 0.821 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.201 12.790 -2.299 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.396 13.344 -0.168 1.00 0.00 H new ATOM 160 N GLY A 14 -0.663 7.728 -4.649 1.00 0.00 N ATOM 161 CA GLY A 14 -0.122 6.894 -5.706 1.00 0.00 C ATOM 162 C GLY A 14 -0.065 5.430 -5.318 1.00 0.00 C ATOM 163 O GLY A 14 0.525 5.073 -4.297 1.00 0.00 O ATOM 0 H GLY A 14 -0.530 7.364 -3.706 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.733 7.006 -6.601 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.881 7.239 -5.959 1.00 0.00 H new ATOM 167 N CYS A 15 -0.680 4.579 -6.132 1.00 0.00 N ATOM 168 CA CYS A 15 -0.699 3.145 -5.868 1.00 0.00 C ATOM 169 C CYS A 15 0.717 2.580 -5.832 1.00 0.00 C ATOM 170 O CYS A 15 1.610 3.069 -6.524 1.00 0.00 O ATOM 171 CB CYS A 15 -1.522 2.421 -6.935 1.00 0.00 C ATOM 172 SG CYS A 15 -2.037 0.739 -6.461 1.00 0.00 S ATOM 0 H CYS A 15 -1.172 4.858 -6.981 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.159 2.986 -4.893 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.410 3.013 -7.157 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.938 2.365 -7.854 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.909 0.295 -7.317 1.00 0.00 H new ATOM 177 N SER A 16 0.915 1.547 -5.019 1.00 0.00 N ATOM 178 CA SER A 16 2.224 0.916 -4.890 1.00 0.00 C ATOM 179 C SER A 16 2.427 -0.142 -5.970 1.00 0.00 C ATOM 180 O SER A 16 3.364 -0.062 -6.763 1.00 0.00 O ATOM 181 CB SER A 16 2.373 0.283 -3.505 1.00 0.00 C ATOM 182 OG SER A 16 2.719 1.255 -2.534 1.00 0.00 O ATOM 0 H SER A 16 0.186 1.129 -4.440 1.00 0.00 H new ATOM 0 HA SER A 16 2.985 1.686 -5.014 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.439 -0.202 -3.221 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.138 -0.492 -3.537 1.00 0.00 H new ATOM 0 HG SER A 16 2.806 0.825 -1.658 1.00 0.00 H new ATOM 188 N GLN A 17 1.541 -1.132 -5.993 1.00 0.00 N ATOM 189 CA GLN A 17 1.623 -2.207 -6.975 1.00 0.00 C ATOM 190 C GLN A 17 1.902 -1.652 -8.367 1.00 0.00 C ATOM 191 O GLN A 17 2.722 -2.193 -9.110 1.00 0.00 O ATOM 192 CB GLN A 17 0.324 -3.016 -6.986 1.00 0.00 C ATOM 193 CG GLN A 17 0.204 -3.990 -5.825 1.00 0.00 C ATOM 194 CD GLN A 17 1.253 -5.084 -5.871 1.00 0.00 C ATOM 195 OE1 GLN A 17 1.444 -5.735 -6.898 1.00 0.00 O ATOM 196 NE2 GLN A 17 1.939 -5.293 -4.753 1.00 0.00 N ATOM 0 H GLN A 17 0.759 -1.212 -5.344 1.00 0.00 H new ATOM 0 HA GLN A 17 2.448 -2.861 -6.693 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.522 -2.329 -6.962 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.259 -3.570 -7.922 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.295 -3.444 -4.886 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.788 -4.442 -5.836 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.748 -4.730 -3.924 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.657 -6.017 -4.723 1.00 0.00 H new ATOM 205 N CYS A 18 1.215 -0.570 -8.716 1.00 0.00 N ATOM 206 CA CYS A 18 1.388 0.059 -10.020 1.00 0.00 C ATOM 207 C CYS A 18 1.699 1.546 -9.870 1.00 0.00 C ATOM 208 O CYS A 18 1.761 2.068 -8.758 1.00 0.00 O ATOM 209 CB CYS A 18 0.130 -0.127 -10.870 1.00 0.00 C ATOM 210 SG CYS A 18 -1.387 0.536 -10.109 1.00 0.00 S ATOM 0 H CYS A 18 0.533 -0.110 -8.114 1.00 0.00 H new ATOM 0 HA CYS A 18 2.230 -0.422 -10.519 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.281 0.358 -11.835 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.009 -1.190 -11.066 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.292 0.460 -8.815 1.00 0.00 H new ATOM 215 N ALA A 19 1.893 2.221 -10.998 1.00 0.00 N ATOM 216 CA ALA A 19 2.194 3.647 -10.993 1.00 0.00 C ATOM 217 C ALA A 19 0.960 4.470 -11.344 1.00 0.00 C ATOM 218 O ALA A 19 1.045 5.454 -12.080 1.00 0.00 O ATOM 219 CB ALA A 19 3.326 3.950 -11.963 1.00 0.00 C ATOM 0 H ALA A 19 1.847 1.803 -11.927 1.00 0.00 H new ATOM 0 HA ALA A 19 2.508 3.923 -9.987 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.541 5.019 -11.949 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.217 3.397 -11.666 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.032 3.652 -12.969 1.00 0.00 H new ATOM 225 N LYS A 20 -0.188 4.062 -10.814 1.00 0.00 N ATOM 226 CA LYS A 20 -1.441 4.762 -11.069 1.00 0.00 C ATOM 227 C LYS A 20 -1.826 5.641 -9.884 1.00 0.00 C ATOM 228 O LYS A 20 -2.116 5.142 -8.796 1.00 0.00 O ATOM 229 CB LYS A 20 -2.560 3.758 -11.358 1.00 0.00 C ATOM 230 CG LYS A 20 -2.527 3.200 -12.770 1.00 0.00 C ATOM 231 CD LYS A 20 -3.910 2.772 -13.233 1.00 0.00 C ATOM 232 CE LYS A 20 -4.010 2.760 -14.751 1.00 0.00 C ATOM 233 NZ LYS A 20 -4.353 4.103 -15.295 1.00 0.00 N ATOM 0 H LYS A 20 -0.276 3.249 -10.204 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.300 5.401 -11.941 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.489 2.933 -10.649 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.522 4.241 -11.190 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.131 3.954 -13.451 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.849 2.347 -12.810 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.134 1.778 -12.845 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.658 3.450 -12.823 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.062 2.428 -15.175 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.767 2.039 -15.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.412 4.053 -16.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.270 4.409 -14.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.618 4.786 -15.023 1.00 0.00 H new ATOM 247 N THR A 21 -1.827 6.953 -10.100 1.00 0.00 N ATOM 248 CA THR A 21 -2.176 7.901 -9.050 1.00 0.00 C ATOM 249 C THR A 21 -3.650 8.282 -9.121 1.00 0.00 C ATOM 250 O THR A 21 -4.302 8.093 -10.148 1.00 0.00 O ATOM 251 CB THR A 21 -1.322 9.179 -9.141 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.617 9.880 -10.355 1.00 0.00 O ATOM 253 CG2 THR A 21 0.161 8.845 -9.090 1.00 0.00 C ATOM 0 H THR A 21 -1.590 7.383 -10.994 1.00 0.00 H new ATOM 0 HA THR A 21 -1.977 7.407 -8.099 1.00 0.00 H new ATOM 0 HB THR A 21 -1.564 9.812 -8.288 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.071 10.692 -10.405 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.743 9.764 -9.156 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.388 8.338 -8.152 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.416 8.193 -9.925 1.00 0.00 H new ATOM 261 N PHE A 22 -4.171 8.819 -8.023 1.00 0.00 N ATOM 262 CA PHE A 22 -5.570 9.226 -7.960 1.00 0.00 C ATOM 263 C PHE A 22 -5.721 10.535 -7.190 1.00 0.00 C ATOM 264 O PHE A 22 -5.277 10.650 -6.048 1.00 0.00 O ATOM 265 CB PHE A 22 -6.413 8.133 -7.301 1.00 0.00 C ATOM 266 CG PHE A 22 -6.412 6.836 -8.060 1.00 0.00 C ATOM 267 CD1 PHE A 22 -5.329 5.975 -7.984 1.00 0.00 C ATOM 268 CD2 PHE A 22 -7.494 6.479 -8.848 1.00 0.00 C ATOM 269 CE1 PHE A 22 -5.326 4.782 -8.682 1.00 0.00 C ATOM 270 CE2 PHE A 22 -7.496 5.287 -9.547 1.00 0.00 C ATOM 271 CZ PHE A 22 -6.411 4.437 -9.463 1.00 0.00 C ATOM 0 H PHE A 22 -3.645 8.983 -7.164 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.923 9.381 -8.979 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.039 7.955 -6.293 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.439 8.486 -7.203 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.478 6.239 -7.373 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.346 7.140 -8.917 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.475 4.120 -8.616 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -8.345 5.020 -10.158 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.411 3.504 -10.007 1.00 0.00 H new ATOM 281 N SER A 23 -6.351 11.519 -7.824 1.00 0.00 N ATOM 282 CA SER A 23 -6.558 12.821 -7.201 1.00 0.00 C ATOM 283 C SER A 23 -7.200 12.669 -5.826 1.00 0.00 C ATOM 284 O SER A 23 -6.783 13.308 -4.859 1.00 0.00 O ATOM 285 CB SER A 23 -7.435 13.702 -8.092 1.00 0.00 C ATOM 286 OG SER A 23 -8.658 13.057 -8.403 1.00 0.00 O ATOM 0 H SER A 23 -6.727 11.439 -8.769 1.00 0.00 H new ATOM 0 HA SER A 23 -5.585 13.296 -7.077 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.637 14.647 -7.588 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.901 13.939 -9.012 1.00 0.00 H new ATOM 0 HG SER A 23 -9.201 13.642 -8.972 1.00 0.00 H new ATOM 292 N LEU A 24 -8.217 11.819 -5.746 1.00 0.00 N ATOM 293 CA LEU A 24 -8.919 11.581 -4.489 1.00 0.00 C ATOM 294 C LEU A 24 -8.502 10.249 -3.876 1.00 0.00 C ATOM 295 O LEU A 24 -8.349 9.250 -4.579 1.00 0.00 O ATOM 296 CB LEU A 24 -10.432 11.601 -4.715 1.00 0.00 C ATOM 297 CG LEU A 24 -11.000 12.873 -5.344 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.276 12.565 -6.112 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.259 13.926 -4.277 1.00 0.00 C ATOM 0 H LEU A 24 -8.575 11.283 -6.537 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.651 12.378 -3.795 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.695 10.756 -5.351 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.925 11.443 -3.756 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.265 13.268 -6.045 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.666 13.483 -6.553 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.060 11.846 -6.902 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.018 12.145 -5.432 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.663 14.825 -4.743 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.975 13.540 -3.551 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.325 14.169 -3.771 1.00 0.00 H new ATOM 311 N LYS A 25 -8.321 10.240 -2.559 1.00 0.00 N ATOM 312 CA LYS A 25 -7.925 9.030 -1.849 1.00 0.00 C ATOM 313 C LYS A 25 -9.026 7.976 -1.914 1.00 0.00 C ATOM 314 O LYS A 25 -8.752 6.786 -2.069 1.00 0.00 O ATOM 315 CB LYS A 25 -7.600 9.354 -0.389 1.00 0.00 C ATOM 316 CG LYS A 25 -6.604 8.395 0.239 1.00 0.00 C ATOM 317 CD LYS A 25 -6.187 8.854 1.626 1.00 0.00 C ATOM 318 CE LYS A 25 -5.572 7.717 2.429 1.00 0.00 C ATOM 319 NZ LYS A 25 -4.811 8.218 3.607 1.00 0.00 N ATOM 0 H LYS A 25 -8.443 11.058 -1.962 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.034 8.630 -2.333 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.203 10.367 -0.330 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.522 9.339 0.192 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.045 7.400 0.301 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.724 8.314 -0.399 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.469 9.670 1.540 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.054 9.247 2.156 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.360 7.043 2.765 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.908 7.137 1.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.408 7.413 4.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.043 8.841 3.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.450 8.750 4.232 1.00 0.00 H new ATOM 333 N SER A 26 -10.273 8.421 -1.795 1.00 0.00 N ATOM 334 CA SER A 26 -11.415 7.516 -1.837 1.00 0.00 C ATOM 335 C SER A 26 -11.376 6.650 -3.093 1.00 0.00 C ATOM 336 O SER A 26 -11.941 5.558 -3.124 1.00 0.00 O ATOM 337 CB SER A 26 -12.723 8.309 -1.791 1.00 0.00 C ATOM 338 OG SER A 26 -12.881 9.100 -2.956 1.00 0.00 O ATOM 0 H SER A 26 -10.518 9.403 -1.669 1.00 0.00 H new ATOM 0 HA SER A 26 -11.363 6.864 -0.965 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.565 7.623 -1.697 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.733 8.949 -0.909 1.00 0.00 H new ATOM 0 HG SER A 26 -13.725 9.595 -2.903 1.00 0.00 H new ATOM 344 N GLN A 27 -10.704 7.148 -4.126 1.00 0.00 N ATOM 345 CA GLN A 27 -10.591 6.421 -5.385 1.00 0.00 C ATOM 346 C GLN A 27 -9.483 5.376 -5.313 1.00 0.00 C ATOM 347 O GLN A 27 -9.698 4.205 -5.627 1.00 0.00 O ATOM 348 CB GLN A 27 -10.320 7.391 -6.536 1.00 0.00 C ATOM 349 CG GLN A 27 -11.505 8.281 -6.874 1.00 0.00 C ATOM 350 CD GLN A 27 -12.646 7.516 -7.514 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.432 6.504 -8.184 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.868 7.995 -7.311 1.00 0.00 N ATOM 0 H GLN A 27 -10.230 8.051 -4.116 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.536 5.909 -5.566 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.467 8.019 -6.278 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.040 6.821 -7.422 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.862 8.765 -5.965 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.179 9.072 -7.549 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.999 8.836 -6.749 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.675 7.522 -7.717 1.00 0.00 H new ATOM 361 N LEU A 28 -8.297 5.807 -4.897 1.00 0.00 N ATOM 362 CA LEU A 28 -7.153 4.909 -4.784 1.00 0.00 C ATOM 363 C LEU A 28 -7.485 3.714 -3.896 1.00 0.00 C ATOM 364 O LEU A 28 -7.183 2.570 -4.238 1.00 0.00 O ATOM 365 CB LEU A 28 -5.945 5.658 -4.219 1.00 0.00 C ATOM 366 CG LEU A 28 -4.704 4.812 -3.932 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.964 4.495 -5.222 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.787 5.526 -2.950 1.00 0.00 C ATOM 0 H LEU A 28 -8.103 6.773 -4.632 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.911 4.542 -5.781 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.669 6.444 -4.922 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.247 6.149 -3.294 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.024 3.873 -3.481 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.084 3.892 -4.998 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.622 3.941 -5.892 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.655 5.424 -5.702 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.909 4.909 -2.758 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.474 6.481 -3.373 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.320 5.700 -2.015 1.00 0.00 H new ATOM 380 N ILE A 29 -8.110 3.987 -2.755 1.00 0.00 N ATOM 381 CA ILE A 29 -8.486 2.934 -1.820 1.00 0.00 C ATOM 382 C ILE A 29 -9.272 1.831 -2.521 1.00 0.00 C ATOM 383 O ILE A 29 -8.956 0.649 -2.389 1.00 0.00 O ATOM 384 CB ILE A 29 -9.328 3.489 -0.656 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.548 4.569 0.097 1.00 0.00 C ATOM 386 CG2 ILE A 29 -9.734 2.366 0.287 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.411 5.411 1.010 1.00 0.00 C ATOM 0 H ILE A 29 -8.366 4.928 -2.456 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.560 2.520 -1.422 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.233 3.939 -1.064 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.764 4.095 0.687 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.054 5.219 -0.625 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.328 2.774 1.104 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.324 1.629 -0.258 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -8.841 1.889 0.691 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.792 6.155 1.511 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.179 5.914 0.423 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.884 4.772 1.755 1.00 0.00 H new ATOM 399 N VAL A 30 -10.298 2.227 -3.268 1.00 0.00 N ATOM 400 CA VAL A 30 -11.129 1.272 -3.993 1.00 0.00 C ATOM 401 C VAL A 30 -10.336 0.582 -5.097 1.00 0.00 C ATOM 402 O VAL A 30 -10.469 -0.624 -5.311 1.00 0.00 O ATOM 403 CB VAL A 30 -12.361 1.958 -4.612 1.00 0.00 C ATOM 404 CG1 VAL A 30 -13.199 0.952 -5.386 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.191 2.638 -3.533 1.00 0.00 C ATOM 0 H VAL A 30 -10.574 3.202 -3.387 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.462 0.528 -3.270 1.00 0.00 H new ATOM 0 HB VAL A 30 -12.018 2.722 -5.309 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -14.065 1.455 -5.816 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.599 0.516 -6.184 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.535 0.163 -4.713 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.057 3.118 -3.989 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.526 1.895 -2.809 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.585 3.389 -3.027 1.00 0.00 H new ATOM 415 N HIS A 31 -9.511 1.354 -5.797 1.00 0.00 N ATOM 416 CA HIS A 31 -8.695 0.816 -6.879 1.00 0.00 C ATOM 417 C HIS A 31 -7.784 -0.298 -6.372 1.00 0.00 C ATOM 418 O HIS A 31 -7.818 -1.419 -6.879 1.00 0.00 O ATOM 419 CB HIS A 31 -7.857 1.926 -7.514 1.00 0.00 C ATOM 420 CG HIS A 31 -6.639 1.424 -8.228 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.620 1.141 -9.577 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.393 1.156 -7.771 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.416 0.719 -9.919 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.653 0.720 -8.842 1.00 0.00 N ATOM 0 H HIS A 31 -9.390 2.354 -5.634 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.364 0.399 -7.632 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.478 2.481 -8.218 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.550 2.627 -6.738 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.412 1.242 -10.212 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -5.046 1.265 -6.754 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.108 0.423 -10.911 1.00 0.00 H new ATOM 432 N GLN A 32 -6.971 0.020 -5.370 1.00 0.00 N ATOM 433 CA GLN A 32 -6.051 -0.955 -4.796 1.00 0.00 C ATOM 434 C GLN A 32 -6.699 -2.333 -4.712 1.00 0.00 C ATOM 435 O GLN A 32 -6.088 -3.340 -5.070 1.00 0.00 O ATOM 436 CB GLN A 32 -5.600 -0.504 -3.405 1.00 0.00 C ATOM 437 CG GLN A 32 -4.625 0.661 -3.429 1.00 0.00 C ATOM 438 CD GLN A 32 -4.039 0.960 -2.063 1.00 0.00 C ATOM 439 OE1 GLN A 32 -2.946 0.500 -1.730 1.00 0.00 O ATOM 440 NE2 GLN A 32 -4.763 1.735 -1.264 1.00 0.00 N ATOM 0 H GLN A 32 -6.930 0.944 -4.939 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.181 -1.023 -5.448 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.477 -0.221 -2.822 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.134 -1.346 -2.893 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.817 0.439 -4.126 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.135 1.549 -3.804 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.663 2.094 -1.581 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.419 1.971 -0.333 1.00 0.00 H new ATOM 449 N ARG A 33 -7.939 -2.369 -4.236 1.00 0.00 N ATOM 450 CA ARG A 33 -8.670 -3.624 -4.104 1.00 0.00 C ATOM 451 C ARG A 33 -8.692 -4.383 -5.427 1.00 0.00 C ATOM 452 O ARG A 33 -8.511 -5.600 -5.460 1.00 0.00 O ATOM 453 CB ARG A 33 -10.101 -3.358 -3.632 1.00 0.00 C ATOM 454 CG ARG A 33 -10.208 -3.073 -2.143 1.00 0.00 C ATOM 455 CD ARG A 33 -11.653 -3.114 -1.671 1.00 0.00 C ATOM 456 NE ARG A 33 -12.131 -4.482 -1.489 1.00 0.00 N ATOM 457 CZ ARG A 33 -13.215 -4.795 -0.788 1.00 0.00 C ATOM 458 NH1 ARG A 33 -13.930 -3.842 -0.206 1.00 0.00 N ATOM 459 NH2 ARG A 33 -13.586 -6.063 -0.668 1.00 0.00 N ATOM 0 H ARG A 33 -8.459 -1.544 -3.935 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.158 -4.237 -3.362 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.506 -2.511 -4.186 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.721 -4.222 -3.873 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.622 -3.806 -1.588 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.781 -2.094 -1.927 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.743 -2.571 -0.730 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.286 -2.602 -2.396 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.603 -5.239 -1.924 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -13.648 -2.866 -0.296 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -14.762 -4.085 0.332 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -13.039 -6.799 -1.114 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -14.419 -6.302 -0.129 1.00 0.00 H new