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 88:sc= 1.27 USER MOD Set 1.2: A 18 CYS SG : rot -27:sc= -2.02 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.919 X(o=-0.65,f=-0.58) USER MOD Set 1.4: A 32 GLN : amide:sc= 1.02 K(o=-0.65,f=-5.8) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0451 USER MOD Single : A 17 GLN : amide:sc= -0.0599 K(o=-0.06,f=-1) 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+ -147:sc= 0 (180deg=-0.0161) USER MOD Single : A 26 SER OG : rot 180:sc= -0.362 USER MOD Single : A 27 GLN : amide:sc= -0.0115 K(o=-0.011,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -1.134 13.263 -4.979 1.00 0.00 N ATOM 126 CA PRO A 12 -0.629 12.946 -3.641 1.00 0.00 C ATOM 127 C PRO A 12 -1.003 11.535 -3.198 1.00 0.00 C ATOM 128 O PRO A 12 -0.559 11.065 -2.151 1.00 0.00 O ATOM 129 CB PRO A 12 -1.313 13.985 -2.748 1.00 0.00 C ATOM 130 CG PRO A 12 -2.555 14.355 -3.482 1.00 0.00 C ATOM 131 CD PRO A 12 -2.217 14.261 -4.944 1.00 0.00 C ATOM 0 HA PRO A 12 0.460 12.978 -3.599 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.542 13.573 -1.765 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.673 14.853 -2.589 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.374 13.682 -3.227 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.877 15.363 -3.220 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.076 13.943 -5.536 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.892 15.221 -5.344 1.00 0.00 H new ATOM 139 N TYR A 13 -1.820 10.866 -4.003 1.00 0.00 N ATOM 140 CA TYR A 13 -2.255 9.509 -3.693 1.00 0.00 C ATOM 141 C TYR A 13 -1.958 8.563 -4.853 1.00 0.00 C ATOM 142 O TYR A 13 -2.728 8.472 -5.808 1.00 0.00 O ATOM 143 CB TYR A 13 -3.751 9.490 -3.376 1.00 0.00 C ATOM 144 CG TYR A 13 -4.167 10.528 -2.359 1.00 0.00 C ATOM 145 CD1 TYR A 13 -4.076 10.270 -0.997 1.00 0.00 C ATOM 146 CD2 TYR A 13 -4.651 11.768 -2.759 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.455 11.215 -0.063 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.032 12.719 -1.833 1.00 0.00 C ATOM 149 CZ TYR A 13 -4.933 12.438 -0.487 1.00 0.00 C ATOM 150 OH TYR A 13 -5.311 13.383 0.440 1.00 0.00 O ATOM 0 H TYR A 13 -2.194 11.241 -4.875 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.701 9.168 -2.819 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.311 9.651 -4.297 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.023 8.501 -3.006 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.702 9.314 -0.662 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.731 11.992 -3.813 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.378 10.998 0.992 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.405 13.678 -2.161 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.623 14.188 -0.023 1.00 0.00 H new ATOM 160 N GLY A 14 -0.833 7.860 -4.762 1.00 0.00 N ATOM 161 CA GLY A 14 -0.453 6.930 -5.809 1.00 0.00 C ATOM 162 C GLY A 14 -0.459 5.490 -5.336 1.00 0.00 C ATOM 163 O GLY A 14 -0.649 5.219 -4.149 1.00 0.00 O ATOM 0 H GLY A 14 -0.178 7.918 -3.982 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.138 7.036 -6.650 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.542 7.185 -6.174 1.00 0.00 H new ATOM 167 N CYS A 15 -0.252 4.562 -6.264 1.00 0.00 N ATOM 168 CA CYS A 15 -0.237 3.142 -5.937 1.00 0.00 C ATOM 169 C CYS A 15 1.184 2.587 -5.991 1.00 0.00 C ATOM 170 O CYS A 15 1.915 2.816 -6.955 1.00 0.00 O ATOM 171 CB CYS A 15 -1.137 2.365 -6.901 1.00 0.00 C ATOM 172 SG CYS A 15 -1.238 0.581 -6.548 1.00 0.00 S ATOM 0 H CYS A 15 -0.092 4.769 -7.250 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.617 3.024 -4.922 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.141 2.789 -6.866 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.768 2.503 -7.917 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.193 0.361 -5.693 1.00 0.00 H new ATOM 177 N SER A 16 1.567 1.855 -4.950 1.00 0.00 N ATOM 178 CA SER A 16 2.901 1.269 -4.877 1.00 0.00 C ATOM 179 C SER A 16 2.963 -0.039 -5.660 1.00 0.00 C ATOM 180 O SER A 16 4.040 -0.489 -6.049 1.00 0.00 O ATOM 181 CB SER A 16 3.293 1.024 -3.419 1.00 0.00 C ATOM 182 OG SER A 16 2.204 0.502 -2.678 1.00 0.00 O ATOM 0 H SER A 16 0.973 1.653 -4.146 1.00 0.00 H new ATOM 0 HA SER A 16 3.606 1.972 -5.322 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.132 0.329 -3.377 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.629 1.958 -2.968 1.00 0.00 H new ATOM 0 HG SER A 16 2.481 0.353 -1.750 1.00 0.00 H new ATOM 188 N GLN A 17 1.801 -0.642 -5.886 1.00 0.00 N ATOM 189 CA GLN A 17 1.724 -1.899 -6.621 1.00 0.00 C ATOM 190 C GLN A 17 1.935 -1.670 -8.114 1.00 0.00 C ATOM 191 O GLN A 17 2.489 -2.521 -8.811 1.00 0.00 O ATOM 192 CB GLN A 17 0.370 -2.571 -6.383 1.00 0.00 C ATOM 193 CG GLN A 17 0.051 -2.791 -4.913 1.00 0.00 C ATOM 194 CD GLN A 17 1.062 -3.686 -4.224 1.00 0.00 C ATOM 195 OE1 GLN A 17 1.724 -4.503 -4.864 1.00 0.00 O ATOM 196 NE2 GLN A 17 1.187 -3.535 -2.910 1.00 0.00 N ATOM 0 H GLN A 17 0.900 -0.281 -5.571 1.00 0.00 H new ATOM 0 HA GLN A 17 2.516 -2.553 -6.256 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.414 -1.959 -6.829 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.355 -3.532 -6.897 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.018 -1.828 -4.404 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.941 -3.233 -4.823 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.618 -2.845 -2.419 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.852 -4.109 -2.392 1.00 0.00 H new ATOM 205 N CYS A 18 1.491 -0.516 -8.599 1.00 0.00 N ATOM 206 CA CYS A 18 1.630 -0.174 -10.010 1.00 0.00 C ATOM 207 C CYS A 18 1.709 1.338 -10.198 1.00 0.00 C ATOM 208 O CYS A 18 1.636 2.099 -9.233 1.00 0.00 O ATOM 209 CB CYS A 18 0.455 -0.738 -10.811 1.00 0.00 C ATOM 210 SG CYS A 18 -1.180 -0.229 -10.192 1.00 0.00 S ATOM 0 H CYS A 18 1.031 0.199 -8.035 1.00 0.00 H new ATOM 0 HA CYS A 18 2.556 -0.617 -10.376 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.553 -0.422 -11.850 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.512 -1.826 -10.802 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.101 0.029 -8.920 1.00 0.00 H new ATOM 215 N ALA A 19 1.859 1.767 -11.447 1.00 0.00 N ATOM 216 CA ALA A 19 1.945 3.187 -11.763 1.00 0.00 C ATOM 217 C ALA A 19 0.558 3.798 -11.927 1.00 0.00 C ATOM 218 O ALA A 19 0.120 4.080 -13.043 1.00 0.00 O ATOM 219 CB ALA A 19 2.770 3.398 -13.023 1.00 0.00 C ATOM 0 H ALA A 19 1.923 1.150 -12.257 1.00 0.00 H new ATOM 0 HA ALA A 19 2.438 3.690 -10.931 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.826 4.463 -13.247 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.776 3.006 -12.869 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.301 2.876 -13.857 1.00 0.00 H new ATOM 225 N LYS A 20 -0.131 4.001 -10.809 1.00 0.00 N ATOM 226 CA LYS A 20 -1.470 4.579 -10.829 1.00 0.00 C ATOM 227 C LYS A 20 -1.551 5.793 -9.909 1.00 0.00 C ATOM 228 O LYS A 20 -1.028 5.777 -8.794 1.00 0.00 O ATOM 229 CB LYS A 20 -2.505 3.535 -10.405 1.00 0.00 C ATOM 230 CG LYS A 20 -2.592 2.347 -11.348 1.00 0.00 C ATOM 231 CD LYS A 20 -3.418 2.672 -12.581 1.00 0.00 C ATOM 232 CE LYS A 20 -3.415 1.520 -13.573 1.00 0.00 C ATOM 233 NZ LYS A 20 -3.722 1.979 -14.957 1.00 0.00 N ATOM 0 H LYS A 20 0.216 3.774 -9.877 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.685 4.901 -11.848 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.259 3.177 -9.405 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.484 4.011 -10.342 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.589 2.047 -11.650 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.035 1.499 -10.826 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.443 2.896 -12.285 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.022 3.567 -13.060 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.440 1.032 -13.560 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.149 0.775 -13.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.710 1.164 -15.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.663 2.422 -14.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.007 2.671 -15.260 1.00 0.00 H new ATOM 247 N THR A 21 -2.211 6.845 -10.383 1.00 0.00 N ATOM 248 CA THR A 21 -2.362 8.068 -9.603 1.00 0.00 C ATOM 249 C THR A 21 -3.832 8.400 -9.379 1.00 0.00 C ATOM 250 O THR A 21 -4.693 8.021 -10.175 1.00 0.00 O ATOM 251 CB THR A 21 -1.677 9.262 -10.294 1.00 0.00 C ATOM 252 OG1 THR A 21 -2.093 9.342 -11.662 1.00 0.00 O ATOM 253 CG2 THR A 21 -0.163 9.131 -10.226 1.00 0.00 C ATOM 0 H THR A 21 -2.650 6.875 -11.303 1.00 0.00 H new ATOM 0 HA THR A 21 -1.883 7.890 -8.640 1.00 0.00 H new ATOM 0 HB THR A 21 -1.971 10.173 -9.772 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.654 10.105 -12.093 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.299 9.986 -10.720 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.153 9.101 -9.183 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.146 8.213 -10.725 1.00 0.00 H new ATOM 261 N PHE A 22 -4.115 9.110 -8.293 1.00 0.00 N ATOM 262 CA PHE A 22 -5.483 9.494 -7.964 1.00 0.00 C ATOM 263 C PHE A 22 -5.503 10.751 -7.099 1.00 0.00 C ATOM 264 O PHE A 22 -4.750 10.864 -6.132 1.00 0.00 O ATOM 265 CB PHE A 22 -6.195 8.350 -7.238 1.00 0.00 C ATOM 266 CG PHE A 22 -5.926 7.000 -7.838 1.00 0.00 C ATOM 267 CD1 PHE A 22 -4.752 6.322 -7.553 1.00 0.00 C ATOM 268 CD2 PHE A 22 -6.847 6.408 -8.687 1.00 0.00 C ATOM 269 CE1 PHE A 22 -4.502 5.079 -8.104 1.00 0.00 C ATOM 270 CE2 PHE A 22 -6.603 5.165 -9.241 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.429 4.500 -8.948 1.00 0.00 C ATOM 0 H PHE A 22 -3.415 9.432 -7.625 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.008 9.707 -8.895 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.883 8.343 -6.194 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.269 8.536 -7.249 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.024 6.770 -6.893 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.767 6.924 -8.919 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.582 4.561 -7.875 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.329 4.715 -9.902 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.236 3.528 -9.378 1.00 0.00 H new ATOM 281 N SER A 23 -6.370 11.693 -7.456 1.00 0.00 N ATOM 282 CA SER A 23 -6.486 12.944 -6.715 1.00 0.00 C ATOM 283 C SER A 23 -7.113 12.709 -5.345 1.00 0.00 C ATOM 284 O SER A 23 -6.600 13.173 -4.326 1.00 0.00 O ATOM 285 CB SER A 23 -7.322 13.953 -7.505 1.00 0.00 C ATOM 286 OG SER A 23 -6.990 15.283 -7.146 1.00 0.00 O ATOM 0 H SER A 23 -7.002 11.614 -8.253 1.00 0.00 H new ATOM 0 HA SER A 23 -5.483 13.346 -6.571 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.157 13.809 -8.573 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.381 13.777 -7.319 1.00 0.00 H new ATOM 0 HG SER A 23 -7.537 15.908 -7.666 1.00 0.00 H new ATOM 292 N LEU A 24 -8.227 11.984 -5.328 1.00 0.00 N ATOM 293 CA LEU A 24 -8.927 11.686 -4.083 1.00 0.00 C ATOM 294 C LEU A 24 -8.541 10.306 -3.559 1.00 0.00 C ATOM 295 O LEU A 24 -8.499 9.333 -4.312 1.00 0.00 O ATOM 296 CB LEU A 24 -10.440 11.758 -4.296 1.00 0.00 C ATOM 297 CG LEU A 24 -10.975 13.072 -4.866 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.346 12.864 -5.491 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.039 14.138 -3.781 1.00 0.00 C ATOM 0 H LEU A 24 -8.664 11.592 -6.162 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.635 12.431 -3.343 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.731 10.949 -4.966 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.931 11.573 -3.340 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.291 13.413 -5.643 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.711 13.810 -5.891 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.272 12.134 -6.297 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.040 12.499 -4.733 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.422 15.066 -4.205 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.700 13.804 -2.982 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.040 14.308 -3.379 1.00 0.00 H new ATOM 311 N LYS A 25 -8.261 10.229 -2.262 1.00 0.00 N ATOM 312 CA LYS A 25 -7.882 8.968 -1.635 1.00 0.00 C ATOM 313 C LYS A 25 -8.872 7.864 -1.992 1.00 0.00 C ATOM 314 O LYS A 25 -8.478 6.782 -2.428 1.00 0.00 O ATOM 315 CB LYS A 25 -7.812 9.133 -0.115 1.00 0.00 C ATOM 316 CG LYS A 25 -6.883 8.139 0.562 1.00 0.00 C ATOM 317 CD LYS A 25 -6.277 8.717 1.829 1.00 0.00 C ATOM 318 CE LYS A 25 -7.159 8.452 3.040 1.00 0.00 C ATOM 319 NZ LYS A 25 -8.199 9.504 3.209 1.00 0.00 N ATOM 0 H LYS A 25 -8.289 11.025 -1.625 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.899 8.685 -2.010 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.480 10.145 0.117 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.814 9.023 0.301 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.434 7.230 0.803 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.087 7.856 -0.127 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.291 8.282 1.993 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.135 9.791 1.709 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.640 7.480 2.933 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.541 8.405 3.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.390 9.644 4.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.861 10.396 2.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.073 9.208 2.730 1.00 0.00 H new ATOM 333 N SER A 26 -10.158 8.144 -1.806 1.00 0.00 N ATOM 334 CA SER A 26 -11.203 7.173 -2.106 1.00 0.00 C ATOM 335 C SER A 26 -10.920 6.461 -3.425 1.00 0.00 C ATOM 336 O SER A 26 -10.918 5.232 -3.490 1.00 0.00 O ATOM 337 CB SER A 26 -12.567 7.864 -2.169 1.00 0.00 C ATOM 338 OG SER A 26 -12.675 8.676 -3.325 1.00 0.00 O ATOM 0 H SER A 26 -10.501 9.036 -1.449 1.00 0.00 H new ATOM 0 HA SER A 26 -11.216 6.431 -1.308 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.358 7.114 -2.172 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.710 8.474 -1.277 1.00 0.00 H new ATOM 0 HG SER A 26 -13.556 9.105 -3.342 1.00 0.00 H new ATOM 344 N GLN A 27 -10.681 7.242 -4.473 1.00 0.00 N ATOM 345 CA GLN A 27 -10.398 6.686 -5.791 1.00 0.00 C ATOM 346 C GLN A 27 -9.328 5.603 -5.706 1.00 0.00 C ATOM 347 O GLN A 27 -9.467 4.530 -6.296 1.00 0.00 O ATOM 348 CB GLN A 27 -9.946 7.791 -6.748 1.00 0.00 C ATOM 349 CG GLN A 27 -11.084 8.672 -7.240 1.00 0.00 C ATOM 350 CD GLN A 27 -11.824 8.066 -8.415 1.00 0.00 C ATOM 351 OE1 GLN A 27 -11.619 6.902 -8.760 1.00 0.00 O ATOM 352 NE2 GLN A 27 -12.692 8.855 -9.038 1.00 0.00 N ATOM 0 H GLN A 27 -10.678 8.261 -4.435 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.315 6.237 -6.173 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.206 8.414 -6.247 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.452 7.337 -7.607 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.785 8.843 -6.423 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.687 9.645 -7.528 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.831 9.814 -8.718 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.220 8.502 -9.836 1.00 0.00 H new ATOM 361 N LEU A 28 -8.260 5.890 -4.970 1.00 0.00 N ATOM 362 CA LEU A 28 -7.165 4.939 -4.808 1.00 0.00 C ATOM 363 C LEU A 28 -7.603 3.741 -3.972 1.00 0.00 C ATOM 364 O LEU A 28 -7.457 2.593 -4.392 1.00 0.00 O ATOM 365 CB LEU A 28 -5.964 5.622 -4.150 1.00 0.00 C ATOM 366 CG LEU A 28 -4.857 4.695 -3.649 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.983 4.233 -4.805 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.017 5.393 -2.589 1.00 0.00 C ATOM 0 H LEU A 28 -8.129 6.773 -4.476 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.877 4.583 -5.797 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.530 6.319 -4.867 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.324 6.213 -3.308 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.320 3.818 -3.198 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.201 3.574 -4.429 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.593 3.695 -5.530 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.528 5.099 -5.286 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.234 4.719 -2.243 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.563 6.288 -3.015 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.652 5.673 -1.748 1.00 0.00 H new ATOM 380 N ILE A 29 -8.142 4.016 -2.789 1.00 0.00 N ATOM 381 CA ILE A 29 -8.605 2.961 -1.896 1.00 0.00 C ATOM 382 C ILE A 29 -9.372 1.889 -2.663 1.00 0.00 C ATOM 383 O ILE A 29 -9.119 0.695 -2.503 1.00 0.00 O ATOM 384 CB ILE A 29 -9.506 3.522 -0.781 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.725 4.511 0.087 1.00 0.00 C ATOM 386 CG2 ILE A 29 -10.065 2.390 0.068 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.608 5.466 0.859 1.00 0.00 C ATOM 0 H ILE A 29 -8.269 4.961 -2.427 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.717 2.517 -1.445 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.341 4.052 -1.240 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.105 3.954 0.789 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.051 5.085 -0.548 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.700 2.803 0.852 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.653 1.720 -0.560 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.243 1.835 0.521 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.987 6.137 1.452 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.210 6.049 0.162 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.265 4.901 1.520 1.00 0.00 H new ATOM 399 N VAL A 30 -10.309 2.324 -3.500 1.00 0.00 N ATOM 400 CA VAL A 30 -11.111 1.403 -4.295 1.00 0.00 C ATOM 401 C VAL A 30 -10.243 0.625 -5.278 1.00 0.00 C ATOM 402 O VAL A 30 -10.400 -0.585 -5.439 1.00 0.00 O ATOM 403 CB VAL A 30 -12.212 2.146 -5.075 1.00 0.00 C ATOM 404 CG1 VAL A 30 -12.955 1.188 -5.994 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.173 2.832 -4.117 1.00 0.00 C ATOM 0 H VAL A 30 -10.531 3.309 -3.645 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.577 0.707 -3.598 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.742 2.912 -5.692 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.729 1.731 -6.537 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.255 0.748 -6.704 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.415 0.398 -5.401 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.944 3.352 -4.685 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.638 2.086 -3.472 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.627 3.550 -3.506 1.00 0.00 H new ATOM 415 N HIS A 31 -9.326 1.329 -5.933 1.00 0.00 N ATOM 416 CA HIS A 31 -8.430 0.705 -6.901 1.00 0.00 C ATOM 417 C HIS A 31 -7.590 -0.383 -6.240 1.00 0.00 C ATOM 418 O HIS A 31 -7.409 -1.465 -6.798 1.00 0.00 O ATOM 419 CB HIS A 31 -7.519 1.755 -7.536 1.00 0.00 C ATOM 420 CG HIS A 31 -6.246 1.190 -8.086 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.135 0.692 -9.367 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.024 1.046 -7.522 1.00 0.00 C ATOM 423 CE1 HIS A 31 -4.901 0.265 -9.566 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.206 0.469 -8.462 1.00 0.00 N ATOM 0 H HIS A 31 -9.183 2.332 -5.812 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.039 0.246 -7.680 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.061 2.257 -8.338 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.278 2.513 -6.791 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.744 1.332 -6.519 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.524 -0.176 -10.477 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.222 0.236 -8.329 1.00 0.00 H new ATOM 432 N GLN A 32 -7.078 -0.087 -5.049 1.00 0.00 N ATOM 433 CA GLN A 32 -6.255 -1.040 -4.314 1.00 0.00 C ATOM 434 C GLN A 32 -6.992 -2.361 -4.122 1.00 0.00 C ATOM 435 O GLN A 32 -6.372 -3.418 -4.003 1.00 0.00 O ATOM 436 CB GLN A 32 -5.858 -0.462 -2.955 1.00 0.00 C ATOM 437 CG GLN A 32 -4.948 0.752 -3.053 1.00 0.00 C ATOM 438 CD GLN A 32 -3.505 0.378 -3.327 1.00 0.00 C ATOM 439 OE1 GLN A 32 -3.164 -0.067 -4.424 1.00 0.00 O ATOM 440 NE2 GLN A 32 -2.646 0.556 -2.329 1.00 0.00 N ATOM 0 H GLN A 32 -7.219 0.804 -4.573 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.354 -1.229 -4.898 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.760 -0.186 -2.409 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.357 -1.235 -2.373 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -5.307 1.407 -3.847 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.002 1.318 -2.123 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.971 0.927 -1.436 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.661 0.321 -2.456 1.00 0.00 H new ATOM 449 N ARG A 33 -8.319 -2.294 -4.092 1.00 0.00 N ATOM 450 CA ARG A 33 -9.141 -3.485 -3.912 1.00 0.00 C ATOM 451 C ARG A 33 -9.431 -4.152 -5.253 1.00 0.00 C ATOM 452 O ARG A 33 -10.552 -4.591 -5.510 1.00 0.00 O ATOM 453 CB ARG A 33 -10.454 -3.124 -3.215 1.00 0.00 C ATOM 454 CG ARG A 33 -10.263 -2.485 -1.850 1.00 0.00 C ATOM 455 CD ARG A 33 -11.573 -2.410 -1.081 1.00 0.00 C ATOM 456 NE ARG A 33 -11.417 -1.731 0.202 1.00 0.00 N ATOM 457 CZ ARG A 33 -12.343 -1.737 1.154 1.00 0.00 C ATOM 458 NH1 ARG A 33 -13.485 -2.385 0.969 1.00 0.00 N ATOM 459 NH2 ARG A 33 -12.128 -1.096 2.295 1.00 0.00 N ATOM 0 H ARG A 33 -8.848 -1.427 -4.190 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.588 -4.187 -3.288 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.017 -2.441 -3.851 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.056 -4.026 -3.104 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.536 -3.060 -1.277 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.853 -1.482 -1.971 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.316 -1.885 -1.681 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -11.953 -3.418 -0.914 1.00 0.00 H new ATOM 0 HE ARG A 33 -10.549 -1.224 0.377 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -13.654 -2.881 0.094 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -14.194 -2.388 1.702 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.250 -0.597 2.442 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.840 -1.102 3.025 1.00 0.00 H new