USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=2 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 Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -179:sc= 0 (180deg=-0.00173) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 11 3.569 -2.652 4.681 1.00 0.00 N ATOM 187 CA TRP A 11 3.165 -1.460 3.924 1.00 0.00 C ATOM 188 C TRP A 11 2.016 -1.676 2.919 1.00 0.00 C ATOM 189 O TRP A 11 1.538 -0.707 2.328 1.00 0.00 O ATOM 190 CB TRP A 11 4.405 -0.788 3.319 1.00 0.00 C ATOM 191 CG TRP A 11 5.346 -1.656 2.541 1.00 0.00 C ATOM 192 CD1 TRP A 11 6.459 -2.240 3.041 1.00 0.00 C ATOM 193 CD2 TRP A 11 5.316 -1.991 1.123 1.00 0.00 C ATOM 194 NE1 TRP A 11 7.129 -2.899 2.026 1.00 0.00 N ATOM 195 CE2 TRP A 11 6.480 -2.757 0.817 1.00 0.00 C ATOM 196 CE3 TRP A 11 4.438 -1.697 0.060 1.00 0.00 C ATOM 197 CZ2 TRP A 11 6.767 -3.190 -0.486 1.00 0.00 C ATOM 198 CZ3 TRP A 11 4.707 -2.143 -1.249 1.00 0.00 C ATOM 199 CH2 TRP A 11 5.870 -2.885 -1.525 1.00 0.00 C ATOM 0 HA TRP A 11 2.712 -0.770 4.636 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.068 0.015 2.664 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.966 -0.324 4.130 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.775 -2.198 4.073 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.994 -3.424 2.155 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.545 -1.121 0.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.667 -3.751 -0.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.016 -1.914 -2.046 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.073 -3.219 -2.532 1.00 0.00 H new ATOM 210 N LEU A 12 1.490 -2.901 2.776 1.00 0.00 N ATOM 211 CA LEU A 12 0.325 -3.225 1.933 1.00 0.00 C ATOM 212 C LEU A 12 -0.910 -2.379 2.271 1.00 0.00 C ATOM 213 O LEU A 12 -1.739 -2.124 1.397 1.00 0.00 O ATOM 214 CB LEU A 12 -0.050 -4.723 2.056 1.00 0.00 C ATOM 215 CG LEU A 12 0.362 -5.628 0.877 1.00 0.00 C ATOM 216 CD1 LEU A 12 -0.142 -7.059 1.098 1.00 0.00 C ATOM 217 CD2 LEU A 12 -0.255 -5.164 -0.450 1.00 0.00 C ATOM 0 H LEU A 12 1.871 -3.717 3.255 1.00 0.00 H new ATOM 0 HA LEU A 12 0.626 -2.995 0.911 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.405 -5.116 2.965 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.130 -4.796 2.183 1.00 0.00 H new ATOM 0 HG LEU A 12 1.450 -5.580 0.829 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.157 -7.684 0.257 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.287 -7.458 2.017 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.229 -7.054 1.177 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.063 -5.831 -1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.342 -5.182 -0.372 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.076 -4.149 -0.670 1.00 0.00 H new ATOM 229 N TRP A 13 -1.029 -1.921 3.520 1.00 0.00 N ATOM 230 CA TRP A 13 -2.145 -1.082 3.960 1.00 0.00 C ATOM 231 C TRP A 13 -2.201 0.247 3.203 1.00 0.00 C ATOM 232 O TRP A 13 -3.254 0.617 2.685 1.00 0.00 O ATOM 233 CB TRP A 13 -2.063 -0.840 5.468 1.00 0.00 C ATOM 234 CG TRP A 13 -3.268 -0.129 6.002 1.00 0.00 C ATOM 235 CD1 TRP A 13 -4.481 -0.690 6.214 1.00 0.00 C ATOM 236 CD2 TRP A 13 -3.423 1.292 6.303 1.00 0.00 C ATOM 237 NE1 TRP A 13 -5.374 0.284 6.625 1.00 0.00 N ATOM 238 CE2 TRP A 13 -4.776 1.526 6.687 1.00 0.00 C ATOM 239 CE3 TRP A 13 -2.561 2.409 6.265 1.00 0.00 C ATOM 240 CZ2 TRP A 13 -5.253 2.805 7.016 1.00 0.00 C ATOM 241 CZ3 TRP A 13 -3.025 3.695 6.596 1.00 0.00 C ATOM 242 CH2 TRP A 13 -4.365 3.895 6.974 1.00 0.00 C ATOM 0 H TRP A 13 -0.352 -2.123 4.256 1.00 0.00 H new ATOM 0 HA TRP A 13 -3.067 -1.618 3.734 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.953 -1.796 5.980 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.171 -0.254 5.691 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.716 -1.736 6.083 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -6.352 0.106 6.854 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -1.529 2.274 5.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.286 2.950 7.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.347 4.535 6.560 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.712 4.885 7.232 1.00 0.00 H new ATOM 253 N TYR A 14 -1.063 0.936 3.072 1.00 0.00 N ATOM 254 CA TYR A 14 -0.944 2.167 2.285 1.00 0.00 C ATOM 255 C TYR A 14 -1.221 1.918 0.794 1.00 0.00 C ATOM 256 O TYR A 14 -1.766 2.791 0.119 1.00 0.00 O ATOM 257 CB TYR A 14 0.450 2.785 2.465 1.00 0.00 C ATOM 258 CG TYR A 14 0.905 2.900 3.908 1.00 0.00 C ATOM 259 CD1 TYR A 14 0.392 3.908 4.748 1.00 0.00 C ATOM 260 CD2 TYR A 14 1.826 1.967 4.418 1.00 0.00 C ATOM 261 CE1 TYR A 14 0.796 3.974 6.097 1.00 0.00 C ATOM 262 CE2 TYR A 14 2.231 2.021 5.764 1.00 0.00 C ATOM 263 CZ TYR A 14 1.715 3.029 6.609 1.00 0.00 C ATOM 264 OH TYR A 14 2.107 3.082 7.913 1.00 0.00 O ATOM 0 H TYR A 14 -0.189 0.651 3.514 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.696 2.865 2.653 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.174 2.183 1.916 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.454 3.778 2.016 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.311 4.630 4.359 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.226 1.202 3.770 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.403 4.747 6.740 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.933 1.296 6.149 1.00 0.00 H new ATOM 0 HH TYR A 14 2.740 2.356 8.094 1.00 0.00 H new ATOM 274 N ILE A 15 -0.900 0.720 0.284 1.00 0.00 N ATOM 275 CA ILE A 15 -1.202 0.330 -1.104 1.00 0.00 C ATOM 276 C ILE A 15 -2.711 0.148 -1.303 1.00 0.00 C ATOM 277 O ILE A 15 -3.263 0.691 -2.257 1.00 0.00 O ATOM 278 CB ILE A 15 -0.410 -0.918 -1.558 1.00 0.00 C ATOM 279 CG1 ILE A 15 1.103 -0.826 -1.261 1.00 0.00 C ATOM 280 CG2 ILE A 15 -0.635 -1.166 -3.060 1.00 0.00 C ATOM 281 CD1 ILE A 15 1.817 0.425 -1.796 1.00 0.00 C ATOM 0 H ILE A 15 -0.424 -0.006 0.820 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.872 1.147 -1.745 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.792 -1.757 -0.975 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.245 -0.868 -0.181 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.590 -1.706 -1.681 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.074 -2.047 -3.371 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.697 -1.327 -3.247 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.294 -0.300 -3.627 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.873 0.383 -1.529 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.718 0.465 -2.881 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.367 1.316 -1.358 1.00 0.00 H new ATOM 293 N LYS A 16 -3.410 -0.564 -0.409 1.00 0.00 N ATOM 294 CA LYS A 16 -4.878 -0.690 -0.476 1.00 0.00 C ATOM 295 C LYS A 16 -5.567 0.668 -0.286 1.00 0.00 C ATOM 296 O LYS A 16 -6.480 1.011 -1.039 1.00 0.00 O ATOM 297 CB LYS A 16 -5.399 -1.743 0.518 1.00 0.00 C ATOM 298 CG LYS A 16 -6.082 -2.881 -0.259 1.00 0.00 C ATOM 299 CD LYS A 16 -6.906 -3.768 0.674 1.00 0.00 C ATOM 300 CE LYS A 16 -7.581 -4.890 -0.124 1.00 0.00 C ATOM 301 NZ LYS A 16 -8.466 -5.721 0.736 1.00 0.00 N ATOM 0 H LYS A 16 -2.984 -1.064 0.372 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.133 -1.041 -1.476 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.575 -2.137 1.113 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.104 -1.287 1.212 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.727 -2.462 -1.031 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.328 -3.483 -0.766 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.263 -4.195 1.444 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.661 -3.170 1.184 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.165 -4.458 -0.937 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.819 -5.522 -0.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.905 -6.469 0.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.904 -6.153 1.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.208 -5.122 1.151 1.00 0.00 H new ATOM 315 N LEU A 17 -5.100 1.467 0.678 1.00 0.00 N ATOM 316 CA LEU A 17 -5.587 2.827 0.929 1.00 0.00 C ATOM 317 C LEU A 17 -5.337 3.783 -0.247 1.00 0.00 C ATOM 318 O LEU A 17 -6.151 4.679 -0.451 1.00 0.00 O ATOM 319 CB LEU A 17 -5.007 3.366 2.247 1.00 0.00 C ATOM 320 CG LEU A 17 -5.549 4.773 2.593 1.00 0.00 C ATOM 321 CD1 LEU A 17 -6.062 4.857 4.023 1.00 0.00 C ATOM 322 CD2 LEU A 17 -4.474 5.846 2.412 1.00 0.00 C ATOM 0 H LEU A 17 -4.359 1.181 1.318 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.671 2.771 1.028 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.248 2.677 3.056 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.920 3.405 2.174 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.375 4.949 1.904 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.432 5.864 4.218 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.871 4.140 4.162 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.251 4.628 4.714 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.888 6.822 2.664 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.630 5.630 3.068 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.136 5.851 1.376 1.00 0.00 H new ATOM 334 N PHE A 18 -4.294 3.598 -1.060 1.00 0.00 N ATOM 335 CA PHE A 18 -4.070 4.416 -2.258 1.00 0.00 C ATOM 336 C PHE A 18 -5.322 4.460 -3.150 1.00 0.00 C ATOM 337 O PHE A 18 -5.720 5.542 -3.564 1.00 0.00 O ATOM 338 CB PHE A 18 -2.822 3.955 -3.028 1.00 0.00 C ATOM 339 CG PHE A 18 -2.573 4.660 -4.355 1.00 0.00 C ATOM 340 CD1 PHE A 18 -2.712 6.059 -4.482 1.00 0.00 C ATOM 341 CD2 PHE A 18 -2.193 3.900 -5.479 1.00 0.00 C ATOM 342 CE1 PHE A 18 -2.455 6.688 -5.714 1.00 0.00 C ATOM 343 CE2 PHE A 18 -1.946 4.529 -6.713 1.00 0.00 C ATOM 344 CZ PHE A 18 -2.074 5.924 -6.830 1.00 0.00 C ATOM 0 H PHE A 18 -3.584 2.882 -0.909 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.879 5.438 -1.931 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.949 4.099 -2.391 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.907 2.885 -3.215 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.017 6.649 -3.630 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.091 2.828 -5.393 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.551 7.760 -5.802 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.658 3.940 -7.571 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.880 6.408 -7.776 1.00 0.00 H new ATOM 354 N ILE A 19 -6.008 3.330 -3.361 1.00 0.00 N ATOM 355 CA ILE A 19 -7.277 3.270 -4.108 1.00 0.00 C ATOM 356 C ILE A 19 -8.432 3.971 -3.350 1.00 0.00 C ATOM 357 O ILE A 19 -9.312 4.580 -3.963 1.00 0.00 O ATOM 358 CB ILE A 19 -7.653 1.805 -4.442 1.00 0.00 C ATOM 359 CG1 ILE A 19 -6.623 1.067 -5.335 1.00 0.00 C ATOM 360 CG2 ILE A 19 -9.018 1.770 -5.156 1.00 0.00 C ATOM 361 CD1 ILE A 19 -5.382 0.532 -4.615 1.00 0.00 C ATOM 0 H ILE A 19 -5.698 2.422 -3.016 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.125 3.811 -5.042 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.678 1.285 -3.484 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.125 0.232 -5.823 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.299 1.748 -6.122 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.280 0.738 -5.390 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.780 2.199 -4.506 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -8.961 2.348 -6.079 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.730 0.035 -5.334 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.846 1.360 -4.151 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.685 -0.180 -3.847 1.00 0.00 H new ATOM 373 N MET A 20 -8.440 3.922 -2.016 1.00 0.00 N ATOM 374 CA MET A 20 -9.456 4.570 -1.172 1.00 0.00 C ATOM 375 C MET A 20 -9.353 6.106 -1.211 1.00 0.00 C ATOM 376 O MET A 20 -10.365 6.782 -1.407 1.00 0.00 O ATOM 377 CB MET A 20 -9.353 4.061 0.276 1.00 0.00 C ATOM 378 CG MET A 20 -9.611 2.551 0.405 1.00 0.00 C ATOM 379 SD MET A 20 -11.361 2.070 0.393 1.00 0.00 S ATOM 380 CE MET A 20 -11.790 2.480 2.111 1.00 0.00 C ATOM 0 H MET A 20 -7.730 3.423 -1.479 1.00 0.00 H new ATOM 0 HA MET A 20 -10.432 4.302 -1.577 1.00 0.00 H new ATOM 0 HB2 MET A 20 -8.360 4.288 0.665 1.00 0.00 H new ATOM 0 HB3 MET A 20 -10.069 4.600 0.896 1.00 0.00 H new ATOM 0 HG2 MET A 20 -9.103 2.039 -0.413 1.00 0.00 H new ATOM 0 HG3 MET A 20 -9.159 2.198 1.332 1.00 0.00 H new ATOM 0 HE1 MET A 20 -12.835 2.232 2.294 1.00 0.00 H new ATOM 0 HE2 MET A 20 -11.157 1.909 2.790 1.00 0.00 H new ATOM 0 HE3 MET A 20 -11.635 3.546 2.280 1.00 0.00 H new ATOM 390 N ILE A 21 -8.148 6.670 -1.042 1.00 0.00 N ATOM 391 CA ILE A 21 -7.909 8.127 -1.052 1.00 0.00 C ATOM 392 C ILE A 21 -8.148 8.759 -2.435 1.00 0.00 C ATOM 393 O ILE A 21 -8.722 9.848 -2.517 1.00 0.00 O ATOM 394 CB ILE A 21 -6.519 8.477 -0.458 1.00 0.00 C ATOM 395 CG1 ILE A 21 -6.370 10.004 -0.272 1.00 0.00 C ATOM 396 CG2 ILE A 21 -5.348 7.920 -1.281 1.00 0.00 C ATOM 397 CD1 ILE A 21 -5.161 10.411 0.583 1.00 0.00 C ATOM 0 H ILE A 21 -7.300 6.124 -0.893 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.654 8.578 -0.397 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.474 7.989 0.516 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.284 10.473 -1.252 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.277 10.394 0.190 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.406 8.201 -0.810 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.420 6.833 -1.327 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.385 8.330 -2.290 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.124 11.497 0.668 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -5.254 9.973 1.577 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.245 10.053 0.112 1.00 0.00 H new ATOM 409 N VAL A 22 -7.768 8.081 -3.528 1.00 0.00 N ATOM 410 CA VAL A 22 -8.041 8.544 -4.906 1.00 0.00 C ATOM 411 C VAL A 22 -9.513 8.433 -5.308 1.00 0.00 C ATOM 412 O VAL A 22 -9.992 9.265 -6.076 1.00 0.00 O ATOM 413 CB VAL A 22 -7.199 7.790 -5.956 1.00 0.00 C ATOM 414 CG1 VAL A 22 -5.707 8.029 -5.771 1.00 0.00 C ATOM 415 CG2 VAL A 22 -7.494 6.296 -6.018 1.00 0.00 C ATOM 0 H VAL A 22 -7.263 7.196 -3.487 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.762 9.598 -4.892 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.502 8.211 -6.915 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.153 7.479 -6.532 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.495 9.094 -5.866 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.403 7.686 -4.782 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.865 5.832 -6.778 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.285 5.843 -5.049 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.543 6.142 -6.272 1.00 0.00 H new ATOM 425 N GLY A 23 -10.219 7.398 -4.838 1.00 0.00 N ATOM 426 CA GLY A 23 -11.528 6.946 -5.319 1.00 0.00 C ATOM 427 C GLY A 23 -11.613 6.867 -6.848 1.00 0.00 C ATOM 428 O GLY A 23 -11.204 5.873 -7.450 1.00 0.00 O ATOM 0 H GLY A 23 -9.873 6.823 -4.070 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.744 5.964 -4.898 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.297 7.626 -4.953 1.00 0.00 H new ATOM 432 N GLY A 24 -12.105 7.930 -7.487 1.00 0.00 N ATOM 433 CA GLY A 24 -12.238 8.037 -8.944 1.00 0.00 C ATOM 434 C GLY A 24 -10.912 8.179 -9.710 1.00 0.00 C ATOM 435 O GLY A 24 -10.845 7.772 -10.872 1.00 0.00 O ATOM 0 H GLY A 24 -12.431 8.762 -6.995 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.760 7.153 -9.312 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.867 8.897 -9.174 1.00 0.00 H new ATOM 439 N LEU A 25 -9.845 8.710 -9.090 1.00 0.00 N ATOM 440 CA LEU A 25 -8.541 8.899 -9.762 1.00 0.00 C ATOM 441 C LEU A 25 -7.705 7.602 -9.862 1.00 0.00 C ATOM 442 O LEU A 25 -6.602 7.630 -10.405 1.00 0.00 O ATOM 443 CB LEU A 25 -7.702 10.047 -9.144 1.00 0.00 C ATOM 444 CG LEU A 25 -8.446 11.265 -8.572 1.00 0.00 C ATOM 445 CD1 LEU A 25 -7.439 12.252 -7.980 1.00 0.00 C ATOM 446 CD2 LEU A 25 -9.277 11.996 -9.628 1.00 0.00 C ATOM 0 H LEU A 25 -9.857 9.019 -8.118 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.799 9.191 -10.780 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.095 9.622 -8.345 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.015 10.406 -9.910 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.125 10.890 -7.807 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.969 13.114 -7.575 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.877 11.765 -7.183 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.752 12.582 -8.759 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.781 12.847 -9.170 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.623 12.348 -10.426 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.020 11.314 -10.042 1.00 0.00 H new ATOM 458 N VAL A 26 -8.215 6.460 -9.372 1.00 0.00 N ATOM 459 CA VAL A 26 -7.542 5.139 -9.350 1.00 0.00 C ATOM 460 C VAL A 26 -6.950 4.713 -10.698 1.00 0.00 C ATOM 461 O VAL A 26 -5.906 4.060 -10.754 1.00 0.00 O ATOM 462 CB VAL A 26 -8.507 4.057 -8.810 1.00 0.00 C ATOM 463 CG1 VAL A 26 -9.713 3.782 -9.718 1.00 0.00 C ATOM 464 CG2 VAL A 26 -7.783 2.738 -8.542 1.00 0.00 C ATOM 0 H VAL A 26 -9.148 6.425 -8.961 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.690 5.245 -8.678 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.887 4.475 -7.877 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.339 3.012 -9.268 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -10.293 4.697 -9.839 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.364 3.442 -10.693 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -8.494 2.003 -8.164 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -7.340 2.371 -9.468 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.998 2.897 -7.803 1.00 0.00 H new ATOM 474 N LYS A 27 -7.598 5.119 -11.793 1.00 0.00 N ATOM 475 CA LYS A 27 -7.204 4.846 -13.180 1.00 0.00 C ATOM 476 C LYS A 27 -5.878 5.505 -13.600 1.00 0.00 C ATOM 477 O LYS A 27 -5.279 5.062 -14.584 1.00 0.00 O ATOM 478 CB LYS A 27 -8.364 5.288 -14.097 1.00 0.00 C ATOM 479 CG LYS A 27 -8.746 4.199 -15.108 1.00 0.00 C ATOM 480 CD LYS A 27 -9.982 4.623 -15.916 1.00 0.00 C ATOM 481 CE LYS A 27 -10.727 3.393 -16.446 1.00 0.00 C ATOM 482 NZ LYS A 27 -11.990 3.778 -17.128 1.00 0.00 N ATOM 0 H LYS A 27 -8.452 5.673 -11.735 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.016 3.776 -13.273 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -9.233 5.537 -13.488 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.078 6.194 -14.631 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.910 4.012 -15.782 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.949 3.264 -14.585 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.648 5.216 -15.289 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.679 5.258 -16.748 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.087 2.849 -17.141 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.949 2.716 -15.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -12.471 2.924 -17.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.609 4.275 -16.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.775 4.404 -17.930 1.00 0.00 H new ATOM 496 N LYS A 28 -5.433 6.549 -12.885 1.00 0.00 N ATOM 497 CA LYS A 28 -4.257 7.396 -13.171 1.00 0.00 C ATOM 498 C LYS A 28 -3.425 7.665 -11.900 1.00 0.00 C ATOM 499 O LYS A 28 -2.817 6.694 -11.395 1.00 0.00 O ATOM 500 CB LYS A 28 -4.716 8.688 -13.892 1.00 0.00 C ATOM 501 CG LYS A 28 -5.446 8.471 -15.233 1.00 0.00 C ATOM 502 CD LYS A 28 -4.548 7.840 -16.312 1.00 0.00 C ATOM 503 CE LYS A 28 -5.340 7.351 -17.532 1.00 0.00 C ATOM 504 NZ LYS A 28 -5.758 8.463 -18.427 1.00 0.00 N ATOM 505 OXT LYS A 28 -3.339 8.824 -11.433 1.00 0.00 O ATOM 0 H LYS A 28 -5.914 6.846 -12.036 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.583 6.866 -13.844 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.375 9.242 -13.224 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.842 9.315 -14.070 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.312 7.830 -15.069 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.821 9.428 -15.595 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.807 8.571 -16.635 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.002 7.002 -15.879 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.731 6.645 -18.096 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.224 6.810 -17.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.289 8.078 -19.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.362 9.125 -17.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.916 8.965 -18.774 1.00 0.00 H new