USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 176 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 81:sc= 1.06 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= -0.2 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -173:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.157 X(o=0.22,f=-0.23) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.482 X(o=0.22,f=0.06) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 17:sc= 0.593 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.334 X(o=-0.33,f=-0.33) USER MOD Single : A 34 THR OG1 : rot -91:sc= 1.02 USER MOD Single : A 36 THR OG1 : rot 36:sc= 0.248 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -7.103 -3.808 -10.422 1.00 0.00 N ATOM 140 CA TYR A 13 -6.194 -2.815 -9.861 1.00 0.00 C ATOM 141 C TYR A 13 -5.035 -3.488 -9.133 1.00 0.00 C ATOM 142 O TYR A 13 -5.095 -3.716 -7.925 1.00 0.00 O ATOM 143 CB TYR A 13 -6.946 -1.891 -8.902 1.00 0.00 C ATOM 144 CG TYR A 13 -8.145 -1.215 -9.527 1.00 0.00 C ATOM 145 CD1 TYR A 13 -8.008 -0.423 -10.661 1.00 0.00 C ATOM 146 CD2 TYR A 13 -9.415 -1.368 -8.985 1.00 0.00 C ATOM 147 CE1 TYR A 13 -9.101 0.197 -11.235 1.00 0.00 C ATOM 148 CE2 TYR A 13 -10.514 -0.753 -9.553 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.352 0.029 -10.678 1.00 0.00 C ATOM 150 OH TYR A 13 -11.443 0.644 -11.247 1.00 0.00 O ATOM 0 HA TYR A 13 -5.789 -2.224 -10.682 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.275 -2.468 -8.038 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.260 -1.128 -8.534 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.031 -0.290 -11.101 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.545 -1.979 -8.104 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.977 0.810 -12.115 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.494 -0.884 -9.119 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.248 0.423 -10.734 1.00 0.00 H new ATOM 160 N GLN A 14 -3.979 -3.802 -9.878 1.00 0.00 N ATOM 161 CA GLN A 14 -2.805 -4.448 -9.304 1.00 0.00 C ATOM 162 C GLN A 14 -1.599 -3.515 -9.338 1.00 0.00 C ATOM 163 O GLN A 14 -1.053 -3.227 -10.403 1.00 0.00 O ATOM 164 CB GLN A 14 -2.487 -5.739 -10.060 1.00 0.00 C ATOM 165 CG GLN A 14 -1.200 -6.409 -9.606 1.00 0.00 C ATOM 166 CD GLN A 14 -0.865 -7.643 -10.421 1.00 0.00 C ATOM 167 OE1 GLN A 14 -1.316 -8.746 -10.111 1.00 0.00 O ATOM 168 NE2 GLN A 14 -0.071 -7.463 -11.470 1.00 0.00 N ATOM 0 H GLN A 14 -3.913 -3.619 -10.879 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.026 -4.689 -8.264 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.314 -6.437 -9.934 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.416 -5.518 -11.125 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.379 -5.696 -9.679 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.290 -6.685 -8.555 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.280 -6.531 -11.690 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.188 -8.257 -12.056 1.00 0.00 H new ATOM 177 N CYS A 15 -1.189 -3.044 -8.165 1.00 0.00 N ATOM 178 CA CYS A 15 -0.048 -2.142 -8.059 1.00 0.00 C ATOM 179 C CYS A 15 1.184 -2.742 -8.731 1.00 0.00 C ATOM 180 O CYS A 15 1.838 -3.626 -8.176 1.00 0.00 O ATOM 181 CB CYS A 15 0.255 -1.840 -6.590 1.00 0.00 C ATOM 182 SG CYS A 15 1.563 -0.596 -6.342 1.00 0.00 S ATOM 0 H CYS A 15 -1.630 -3.272 -7.274 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.302 -1.213 -8.569 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.658 -1.494 -6.105 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.549 -2.765 -6.093 1.00 0.00 H new ATOM 0 HG CYS A 15 1.059 0.595 -6.474 1.00 0.00 H new ATOM 187 N SER A 16 1.494 -2.256 -9.928 1.00 0.00 N ATOM 188 CA SER A 16 2.645 -2.746 -10.677 1.00 0.00 C ATOM 189 C SER A 16 3.949 -2.340 -9.998 1.00 0.00 C ATOM 190 O SER A 16 4.894 -3.124 -9.926 1.00 0.00 O ATOM 191 CB SER A 16 2.614 -2.209 -12.110 1.00 0.00 C ATOM 192 OG SER A 16 3.439 -2.984 -12.963 1.00 0.00 O ATOM 0 H SER A 16 0.964 -1.523 -10.400 1.00 0.00 H new ATOM 0 HA SER A 16 2.593 -3.834 -10.703 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.590 -2.218 -12.483 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.948 -1.171 -12.120 1.00 0.00 H new ATOM 0 HG SER A 16 3.401 -2.622 -13.873 1.00 0.00 H new ATOM 198 N GLU A 17 3.991 -1.107 -9.500 1.00 0.00 N ATOM 199 CA GLU A 17 5.179 -0.596 -8.827 1.00 0.00 C ATOM 200 C GLU A 17 5.865 -1.697 -8.024 1.00 0.00 C ATOM 201 O GLU A 17 7.032 -2.015 -8.256 1.00 0.00 O ATOM 202 CB GLU A 17 4.808 0.568 -7.905 1.00 0.00 C ATOM 203 CG GLU A 17 4.154 1.733 -8.629 1.00 0.00 C ATOM 204 CD GLU A 17 5.163 2.738 -9.149 1.00 0.00 C ATOM 205 OE1 GLU A 17 6.307 2.332 -9.443 1.00 0.00 O ATOM 206 OE2 GLU A 17 4.810 3.930 -9.261 1.00 0.00 O ATOM 0 H GLU A 17 3.217 -0.445 -9.550 1.00 0.00 H new ATOM 0 HA GLU A 17 5.873 -0.240 -9.589 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.131 0.206 -7.131 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.707 0.923 -7.402 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.563 1.352 -9.462 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.463 2.235 -7.952 1.00 0.00 H new ATOM 213 N CYS A 18 5.133 -2.275 -7.078 1.00 0.00 N ATOM 214 CA CYS A 18 5.670 -3.339 -6.238 1.00 0.00 C ATOM 215 C CYS A 18 5.014 -4.676 -6.570 1.00 0.00 C ATOM 216 O CYS A 18 5.693 -5.689 -6.733 1.00 0.00 O ATOM 217 CB CYS A 18 5.457 -3.007 -4.760 1.00 0.00 C ATOM 218 SG CYS A 18 3.708 -2.826 -4.283 1.00 0.00 S ATOM 0 H CYS A 18 4.166 -2.024 -6.874 1.00 0.00 H new ATOM 0 HA CYS A 18 6.739 -3.419 -6.435 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.908 -3.792 -4.154 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.984 -2.082 -4.527 1.00 0.00 H new ATOM 0 HG CYS A 18 3.115 -2.014 -5.107 1.00 0.00 H new ATOM 223 N GLY A 19 3.688 -4.671 -6.669 1.00 0.00 N ATOM 224 CA GLY A 19 2.963 -5.889 -6.981 1.00 0.00 C ATOM 225 C GLY A 19 1.942 -6.244 -5.918 1.00 0.00 C ATOM 226 O GLY A 19 2.093 -7.241 -5.211 1.00 0.00 O ATOM 0 H GLY A 19 3.103 -3.846 -6.539 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.459 -5.772 -7.940 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.670 -6.711 -7.090 1.00 0.00 H new ATOM 230 N LYS A 20 0.902 -5.427 -5.802 1.00 0.00 N ATOM 231 CA LYS A 20 -0.148 -5.659 -4.817 1.00 0.00 C ATOM 232 C LYS A 20 -1.504 -5.826 -5.496 1.00 0.00 C ATOM 233 O LYS A 20 -1.654 -5.538 -6.683 1.00 0.00 O ATOM 234 CB LYS A 20 -0.205 -4.500 -3.819 1.00 0.00 C ATOM 235 CG LYS A 20 0.988 -4.448 -2.880 1.00 0.00 C ATOM 236 CD LYS A 20 0.763 -5.301 -1.643 1.00 0.00 C ATOM 237 CE LYS A 20 1.902 -5.150 -0.646 1.00 0.00 C ATOM 238 NZ LYS A 20 1.661 -4.031 0.307 1.00 0.00 N ATOM 0 H LYS A 20 0.763 -4.597 -6.378 1.00 0.00 H new ATOM 0 HA LYS A 20 0.087 -6.579 -4.283 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.266 -3.561 -4.369 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.118 -4.584 -3.229 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.879 -4.793 -3.404 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.173 -3.416 -2.582 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.176 -5.016 -1.169 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.669 -6.347 -1.934 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.024 -6.080 -0.091 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.834 -4.975 -1.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.508 -3.884 0.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.452 -3.162 -0.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.854 -4.265 0.920 1.00 0.00 H new ATOM 252 N SER A 21 -2.489 -6.290 -4.734 1.00 0.00 N ATOM 253 CA SER A 21 -3.832 -6.496 -5.263 1.00 0.00 C ATOM 254 C SER A 21 -4.873 -5.806 -4.387 1.00 0.00 C ATOM 255 O SER A 21 -4.939 -6.039 -3.180 1.00 0.00 O ATOM 256 CB SER A 21 -4.141 -7.992 -5.359 1.00 0.00 C ATOM 257 OG SER A 21 -4.340 -8.555 -4.074 1.00 0.00 O ATOM 0 H SER A 21 -2.382 -6.530 -3.748 1.00 0.00 H new ATOM 0 HA SER A 21 -3.874 -6.058 -6.260 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.032 -8.144 -5.968 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.320 -8.505 -5.861 1.00 0.00 H new ATOM 0 HG SER A 21 -4.497 -7.839 -3.424 1.00 0.00 H new ATOM 263 N PHE A 22 -5.686 -4.954 -5.004 1.00 0.00 N ATOM 264 CA PHE A 22 -6.724 -4.228 -4.282 1.00 0.00 C ATOM 265 C PHE A 22 -8.054 -4.296 -5.027 1.00 0.00 C ATOM 266 O PHE A 22 -8.086 -4.411 -6.252 1.00 0.00 O ATOM 267 CB PHE A 22 -6.311 -2.768 -4.085 1.00 0.00 C ATOM 268 CG PHE A 22 -5.042 -2.605 -3.298 1.00 0.00 C ATOM 269 CD1 PHE A 22 -5.069 -2.575 -1.913 1.00 0.00 C ATOM 270 CD2 PHE A 22 -3.822 -2.482 -3.943 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.903 -2.424 -1.187 1.00 0.00 C ATOM 272 CE2 PHE A 22 -2.653 -2.331 -3.222 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.693 -2.303 -1.842 1.00 0.00 C ATOM 0 H PHE A 22 -5.646 -4.750 -6.003 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.850 -4.698 -3.307 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.187 -2.299 -5.061 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.115 -2.237 -3.576 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.012 -2.671 -1.395 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.784 -2.504 -5.022 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.938 -2.401 -0.108 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.709 -2.235 -3.737 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.780 -2.187 -1.276 1.00 0.00 H new ATOM 283 N SER A 23 -9.149 -4.226 -4.278 1.00 0.00 N ATOM 284 CA SER A 23 -10.482 -4.284 -4.865 1.00 0.00 C ATOM 285 C SER A 23 -10.924 -2.906 -5.349 1.00 0.00 C ATOM 286 O SER A 23 -11.451 -2.762 -6.451 1.00 0.00 O ATOM 287 CB SER A 23 -11.488 -4.826 -3.848 1.00 0.00 C ATOM 288 OG SER A 23 -11.282 -6.209 -3.614 1.00 0.00 O ATOM 0 H SER A 23 -9.139 -4.129 -3.263 1.00 0.00 H new ATOM 0 HA SER A 23 -10.445 -4.956 -5.722 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.394 -4.277 -2.911 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.502 -4.663 -4.212 1.00 0.00 H new ATOM 0 HG SER A 23 -11.936 -6.531 -2.959 1.00 0.00 H new ATOM 294 N GLY A 24 -10.704 -1.894 -4.514 1.00 0.00 N ATOM 295 CA GLY A 24 -11.084 -0.541 -4.873 1.00 0.00 C ATOM 296 C GLY A 24 -9.942 0.236 -5.497 1.00 0.00 C ATOM 297 O GLY A 24 -8.780 0.032 -5.148 1.00 0.00 O ATOM 0 H GLY A 24 -10.270 -1.988 -3.596 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.920 -0.575 -5.571 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.433 -0.017 -3.983 1.00 0.00 H new ATOM 301 N SER A 25 -10.273 1.129 -6.425 1.00 0.00 N ATOM 302 CA SER A 25 -9.266 1.936 -7.103 1.00 0.00 C ATOM 303 C SER A 25 -8.672 2.974 -6.156 1.00 0.00 C ATOM 304 O SER A 25 -7.455 3.050 -5.984 1.00 0.00 O ATOM 305 CB SER A 25 -9.875 2.631 -8.322 1.00 0.00 C ATOM 306 OG SER A 25 -8.908 3.416 -8.998 1.00 0.00 O ATOM 0 H SER A 25 -11.231 1.311 -6.724 1.00 0.00 H new ATOM 0 HA SER A 25 -8.467 1.272 -7.433 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.283 1.885 -9.004 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.705 3.263 -8.007 1.00 0.00 H new ATOM 0 HG SER A 25 -9.322 3.848 -9.774 1.00 0.00 H new ATOM 312 N TYR A 26 -9.540 3.771 -5.543 1.00 0.00 N ATOM 313 CA TYR A 26 -9.103 4.807 -4.615 1.00 0.00 C ATOM 314 C TYR A 26 -7.993 4.290 -3.705 1.00 0.00 C ATOM 315 O TYR A 26 -6.939 4.913 -3.578 1.00 0.00 O ATOM 316 CB TYR A 26 -10.282 5.296 -3.772 1.00 0.00 C ATOM 317 CG TYR A 26 -9.986 6.556 -2.990 1.00 0.00 C ATOM 318 CD1 TYR A 26 -9.057 6.554 -1.957 1.00 0.00 C ATOM 319 CD2 TYR A 26 -10.635 7.748 -3.285 1.00 0.00 C ATOM 320 CE1 TYR A 26 -8.784 7.703 -1.240 1.00 0.00 C ATOM 321 CE2 TYR A 26 -10.368 8.902 -2.574 1.00 0.00 C ATOM 322 CZ TYR A 26 -9.442 8.874 -1.552 1.00 0.00 C ATOM 323 OH TYR A 26 -9.172 10.021 -0.841 1.00 0.00 O ATOM 0 H TYR A 26 -10.550 3.719 -5.672 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.711 5.640 -5.198 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -11.135 5.476 -4.426 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.573 4.508 -3.078 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -8.539 5.639 -1.710 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -11.361 7.773 -4.084 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.059 7.684 -0.440 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -10.881 9.821 -2.817 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.719 10.757 -1.187 1.00 0.00 H new ATOM 333 N ARG A 27 -8.238 3.146 -3.075 1.00 0.00 N ATOM 334 CA ARG A 27 -7.260 2.544 -2.177 1.00 0.00 C ATOM 335 C ARG A 27 -5.900 2.419 -2.858 1.00 0.00 C ATOM 336 O ARG A 27 -4.867 2.737 -2.268 1.00 0.00 O ATOM 337 CB ARG A 27 -7.740 1.166 -1.715 1.00 0.00 C ATOM 338 CG ARG A 27 -6.860 0.542 -0.644 1.00 0.00 C ATOM 339 CD ARG A 27 -7.222 1.053 0.742 1.00 0.00 C ATOM 340 NE ARG A 27 -6.076 1.041 1.646 1.00 0.00 N ATOM 341 CZ ARG A 27 -6.184 1.043 2.970 1.00 0.00 C ATOM 342 NH1 ARG A 27 -7.381 1.055 3.541 1.00 0.00 N ATOM 343 NH2 ARG A 27 -5.094 1.031 3.726 1.00 0.00 N ATOM 0 H ARG A 27 -9.105 2.617 -3.170 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.153 3.194 -1.309 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.757 1.254 -1.332 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.780 0.498 -2.575 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.965 -0.543 -0.672 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.814 0.767 -0.854 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.611 2.068 0.664 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.019 0.437 1.159 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.141 1.031 1.239 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.222 1.063 2.963 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.461 1.056 4.558 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.172 1.020 3.291 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.178 1.033 4.743 1.00 0.00 H new ATOM 357 N LEU A 28 -5.909 1.952 -4.102 1.00 0.00 N ATOM 358 CA LEU A 28 -4.676 1.784 -4.864 1.00 0.00 C ATOM 359 C LEU A 28 -3.836 3.057 -4.828 1.00 0.00 C ATOM 360 O LEU A 28 -2.695 3.048 -4.364 1.00 0.00 O ATOM 361 CB LEU A 28 -4.996 1.411 -6.312 1.00 0.00 C ATOM 362 CG LEU A 28 -3.809 0.973 -7.170 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.598 -0.530 -7.062 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.020 1.380 -8.621 1.00 0.00 C ATOM 0 H LEU A 28 -6.755 1.683 -4.604 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.101 0.979 -4.406 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.730 0.606 -6.305 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.468 2.269 -6.791 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.914 1.473 -6.800 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.749 -0.824 -7.679 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.401 -0.796 -6.024 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.493 -1.049 -7.406 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.165 1.060 -9.217 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.925 0.909 -9.003 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.121 2.463 -8.684 1.00 0.00 H new ATOM 376 N THR A 29 -4.408 4.152 -5.319 1.00 0.00 N ATOM 377 CA THR A 29 -3.713 5.432 -5.343 1.00 0.00 C ATOM 378 C THR A 29 -3.035 5.714 -4.007 1.00 0.00 C ATOM 379 O THR A 29 -1.820 5.899 -3.944 1.00 0.00 O ATOM 380 CB THR A 29 -4.676 6.588 -5.671 1.00 0.00 C ATOM 381 OG1 THR A 29 -5.436 6.275 -6.844 1.00 0.00 O ATOM 382 CG2 THR A 29 -3.911 7.885 -5.887 1.00 0.00 C ATOM 0 H THR A 29 -5.352 4.177 -5.706 1.00 0.00 H new ATOM 0 HA THR A 29 -2.956 5.366 -6.125 1.00 0.00 H new ATOM 0 HB THR A 29 -5.351 6.720 -4.826 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.047 7.014 -7.045 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.612 8.687 -6.117 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.357 8.136 -4.982 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.214 7.763 -6.716 1.00 0.00 H new ATOM 390 N GLN A 30 -3.828 5.746 -2.941 1.00 0.00 N ATOM 391 CA GLN A 30 -3.303 6.005 -1.606 1.00 0.00 C ATOM 392 C GLN A 30 -2.059 5.165 -1.337 1.00 0.00 C ATOM 393 O GLN A 30 -1.007 5.693 -0.976 1.00 0.00 O ATOM 394 CB GLN A 30 -4.369 5.711 -0.549 1.00 0.00 C ATOM 395 CG GLN A 30 -5.556 6.661 -0.601 1.00 0.00 C ATOM 396 CD GLN A 30 -5.139 8.118 -0.568 1.00 0.00 C ATOM 397 OE1 GLN A 30 -5.282 8.839 -1.555 1.00 0.00 O ATOM 398 NE2 GLN A 30 -4.620 8.559 0.572 1.00 0.00 N ATOM 0 H GLN A 30 -4.836 5.596 -2.976 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.027 7.058 -1.551 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.726 4.689 -0.679 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.913 5.766 0.440 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.129 6.471 -1.509 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.217 6.457 0.241 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.520 7.926 1.365 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.321 9.531 0.654 1.00 0.00 H new ATOM 407 N HIS A 31 -2.186 3.854 -1.515 1.00 0.00 N ATOM 408 CA HIS A 31 -1.072 2.940 -1.292 1.00 0.00 C ATOM 409 C HIS A 31 0.130 3.329 -2.149 1.00 0.00 C ATOM 410 O HIS A 31 1.252 3.426 -1.653 1.00 0.00 O ATOM 411 CB HIS A 31 -1.492 1.504 -1.605 1.00 0.00 C ATOM 412 CG HIS A 31 -0.343 0.603 -1.941 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.365 -0.100 -0.990 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.218 0.292 -3.133 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.314 -0.804 -1.581 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.246 -0.584 -2.882 1.00 0.00 N ATOM 0 H HIS A 31 -3.050 3.401 -1.813 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.785 3.006 -0.243 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.025 1.095 -0.747 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.192 1.513 -2.440 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.086 0.663 -4.101 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.024 -1.449 -1.085 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.858 -0.998 -3.586 1.00 0.00 H new ATOM 424 N TRP A 32 -0.115 3.550 -3.435 1.00 0.00 N ATOM 425 CA TRP A 32 0.948 3.928 -4.361 1.00 0.00 C ATOM 426 C TRP A 32 1.834 5.012 -3.758 1.00 0.00 C ATOM 427 O TRP A 32 3.061 4.915 -3.796 1.00 0.00 O ATOM 428 CB TRP A 32 0.352 4.414 -5.682 1.00 0.00 C ATOM 429 CG TRP A 32 0.037 3.303 -6.637 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.654 2.157 -6.362 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.402 3.231 -8.019 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.740 1.378 -7.490 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.101 2.014 -8.520 1.00 0.00 C ATOM 434 CE3 TRP A 32 1.104 4.076 -8.883 1.00 0.00 C ATOM 435 CZ2 TRP A 32 0.078 1.624 -9.845 1.00 0.00 C ATOM 436 CZ3 TRP A 32 1.280 3.688 -10.197 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.769 2.471 -10.669 1.00 0.00 C ATOM 0 H TRP A 32 -1.039 3.474 -3.861 1.00 0.00 H new ATOM 0 HA TRP A 32 1.562 3.048 -4.551 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.559 4.976 -5.476 1.00 0.00 H new ATOM 0 HB3 TRP A 32 1.051 5.103 -6.156 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -1.071 1.901 -5.399 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.205 0.472 -7.550 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.502 5.016 -8.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.315 0.686 -10.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.821 4.334 -10.873 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.923 2.196 -11.702 1.00 0.00 H new ATOM 448 N ILE A 33 1.206 6.043 -3.204 1.00 0.00 N ATOM 449 CA ILE A 33 1.939 7.145 -2.593 1.00 0.00 C ATOM 450 C ILE A 33 3.131 6.634 -1.790 1.00 0.00 C ATOM 451 O ILE A 33 4.201 7.243 -1.790 1.00 0.00 O ATOM 452 CB ILE A 33 1.033 7.981 -1.669 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.130 8.577 -2.464 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.838 9.080 -0.991 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.244 9.115 -1.594 1.00 0.00 C ATOM 0 H ILE A 33 0.191 6.139 -3.166 1.00 0.00 H new ATOM 0 HA ILE A 33 2.295 7.776 -3.407 1.00 0.00 H new ATOM 0 HB ILE A 33 0.624 7.329 -0.897 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.247 9.381 -3.096 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.535 7.813 -3.128 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.184 9.662 -0.342 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.635 8.633 -0.397 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.272 9.733 -1.748 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.034 9.522 -2.225 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.648 8.310 -0.981 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.854 9.902 -0.949 1.00 0.00 H new ATOM 467 N THR A 34 2.939 5.509 -1.107 1.00 0.00 N ATOM 468 CA THR A 34 3.997 4.915 -0.301 1.00 0.00 C ATOM 469 C THR A 34 5.321 4.898 -1.057 1.00 0.00 C ATOM 470 O THR A 34 6.364 5.262 -0.512 1.00 0.00 O ATOM 471 CB THR A 34 3.642 3.477 0.122 1.00 0.00 C ATOM 472 OG1 THR A 34 3.506 2.646 -1.037 1.00 0.00 O ATOM 473 CG2 THR A 34 2.350 3.452 0.924 1.00 0.00 C ATOM 0 H THR A 34 2.060 4.992 -1.097 1.00 0.00 H new ATOM 0 HA THR A 34 4.099 5.533 0.591 1.00 0.00 H new ATOM 0 HB THR A 34 4.448 3.097 0.750 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.572 2.648 -1.333 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.120 2.426 1.211 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.466 4.062 1.820 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.537 3.850 0.317 1.00 0.00 H new ATOM 481 N HIS A 35 5.273 4.472 -2.315 1.00 0.00 N ATOM 482 CA HIS A 35 6.470 4.409 -3.147 1.00 0.00 C ATOM 483 C HIS A 35 7.014 5.808 -3.423 1.00 0.00 C ATOM 484 O HIS A 35 8.226 6.021 -3.447 1.00 0.00 O ATOM 485 CB HIS A 35 6.163 3.699 -4.466 1.00 0.00 C ATOM 486 CG HIS A 35 5.507 2.364 -4.288 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.084 1.330 -3.581 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.316 1.897 -4.730 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.277 0.285 -3.597 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.196 0.603 -4.287 1.00 0.00 N ATOM 0 H HIS A 35 4.419 4.165 -2.781 1.00 0.00 H new ATOM 0 HA HIS A 35 7.229 3.843 -2.607 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.516 4.335 -5.070 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.091 3.568 -5.023 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.594 2.441 -5.321 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.468 -0.668 -3.126 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.402 -0.013 -4.462 1.00 0.00 H new ATOM 498 N THR A 36 6.109 6.759 -3.633 1.00 0.00 N ATOM 499 CA THR A 36 6.497 8.136 -3.910 1.00 0.00 C ATOM 500 C THR A 36 5.589 9.120 -3.182 1.00 0.00 C ATOM 501 O THR A 36 4.375 9.126 -3.385 1.00 0.00 O ATOM 502 CB THR A 36 6.458 8.438 -5.420 1.00 0.00 C ATOM 503 OG1 THR A 36 5.190 8.054 -5.963 1.00 0.00 O ATOM 504 CG2 THR A 36 7.572 7.702 -6.148 1.00 0.00 C ATOM 0 H THR A 36 5.102 6.600 -3.616 1.00 0.00 H new ATOM 0 HA THR A 36 7.519 8.255 -3.550 1.00 0.00 H new ATOM 0 HB THR A 36 6.602 9.510 -5.558 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.485 8.235 -5.307 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.524 7.931 -7.213 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.537 8.019 -5.752 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.455 6.628 -6.002 1.00 0.00 H new