USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=1 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 180:sc= 0 (180deg=0) 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 3.374 -3.399 3.163 1.00 0.00 N ATOM 187 CA TRP A 11 3.294 -2.583 1.946 1.00 0.00 C ATOM 188 C TRP A 11 1.896 -2.631 1.312 1.00 0.00 C ATOM 189 O TRP A 11 1.450 -1.633 0.744 1.00 0.00 O ATOM 190 CB TRP A 11 4.362 -3.010 0.934 1.00 0.00 C ATOM 191 CG TRP A 11 5.761 -2.563 1.232 1.00 0.00 C ATOM 192 CD1 TRP A 11 6.558 -2.986 2.242 1.00 0.00 C ATOM 193 CD2 TRP A 11 6.545 -1.578 0.498 1.00 0.00 C ATOM 194 NE1 TRP A 11 7.784 -2.348 2.164 1.00 0.00 N ATOM 195 CE2 TRP A 11 7.834 -1.475 1.097 1.00 0.00 C ATOM 196 CE3 TRP A 11 6.282 -0.761 -0.619 1.00 0.00 C ATOM 197 CZ2 TRP A 11 8.825 -0.618 0.594 1.00 0.00 C ATOM 198 CZ3 TRP A 11 7.267 0.103 -1.136 1.00 0.00 C ATOM 199 CH2 TRP A 11 8.538 0.173 -0.533 1.00 0.00 C ATOM 0 HA TRP A 11 3.483 -1.550 2.237 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.356 -4.098 0.865 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.080 -2.627 -0.047 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.280 -3.710 2.993 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.554 -2.504 2.814 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.309 -0.798 -1.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.795 -0.567 1.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.047 0.714 -1.999 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.292 0.834 -0.936 1.00 0.00 H new ATOM 210 N LEU A 12 1.162 -3.743 1.482 1.00 0.00 N ATOM 211 CA LEU A 12 -0.224 -3.914 1.024 1.00 0.00 C ATOM 212 C LEU A 12 -1.156 -2.801 1.534 1.00 0.00 C ATOM 213 O LEU A 12 -2.115 -2.446 0.851 1.00 0.00 O ATOM 214 CB LEU A 12 -0.788 -5.282 1.465 1.00 0.00 C ATOM 215 CG LEU A 12 0.071 -6.524 1.173 1.00 0.00 C ATOM 216 CD1 LEU A 12 -0.656 -7.790 1.625 1.00 0.00 C ATOM 217 CD2 LEU A 12 0.455 -6.683 -0.299 1.00 0.00 C ATOM 0 H LEU A 12 1.528 -4.570 1.955 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.191 -3.860 -0.064 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.970 -5.242 2.539 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.756 -5.420 0.983 1.00 0.00 H new ATOM 0 HG LEU A 12 0.994 -6.377 1.735 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.036 -8.661 1.412 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.850 -7.736 2.696 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.601 -7.878 1.089 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.060 -7.581 -0.422 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.448 -6.768 -0.904 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.027 -5.813 -0.622 1.00 0.00 H new ATOM 229 N TRP A 13 -0.862 -2.222 2.705 1.00 0.00 N ATOM 230 CA TRP A 13 -1.627 -1.120 3.293 1.00 0.00 C ATOM 231 C TRP A 13 -1.579 0.139 2.428 1.00 0.00 C ATOM 232 O TRP A 13 -2.629 0.656 2.053 1.00 0.00 O ATOM 233 CB TRP A 13 -1.119 -0.821 4.704 1.00 0.00 C ATOM 234 CG TRP A 13 -1.963 0.156 5.467 1.00 0.00 C ATOM 235 CD1 TRP A 13 -3.087 -0.149 6.157 1.00 0.00 C ATOM 236 CD2 TRP A 13 -1.787 1.601 5.604 1.00 0.00 C ATOM 237 NE1 TRP A 13 -3.616 1.004 6.711 1.00 0.00 N ATOM 238 CE2 TRP A 13 -2.855 2.112 6.400 1.00 0.00 C ATOM 239 CE3 TRP A 13 -0.835 2.533 5.135 1.00 0.00 C ATOM 240 CZ2 TRP A 13 -2.972 3.474 6.718 1.00 0.00 C ATOM 241 CZ3 TRP A 13 -0.942 3.902 5.447 1.00 0.00 C ATOM 242 CH2 TRP A 13 -2.003 4.373 6.242 1.00 0.00 C ATOM 0 H TRP A 13 -0.071 -2.513 3.279 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.669 -1.434 3.346 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.067 -1.754 5.265 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -0.103 -0.432 4.637 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.506 -1.139 6.259 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.463 1.031 7.279 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.011 2.190 4.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -3.796 3.826 7.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -0.204 4.596 5.073 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.072 5.423 6.486 1.00 0.00 H new ATOM 253 N TYR A 14 -0.381 0.612 2.068 1.00 0.00 N ATOM 254 CA TYR A 14 -0.200 1.770 1.184 1.00 0.00 C ATOM 255 C TYR A 14 -0.792 1.524 -0.209 1.00 0.00 C ATOM 256 O TYR A 14 -1.360 2.439 -0.806 1.00 0.00 O ATOM 257 CB TYR A 14 1.288 2.125 1.057 1.00 0.00 C ATOM 258 CG TYR A 14 1.992 2.365 2.378 1.00 0.00 C ATOM 259 CD1 TYR A 14 1.871 3.603 3.039 1.00 0.00 C ATOM 260 CD2 TYR A 14 2.756 1.334 2.952 1.00 0.00 C ATOM 261 CE1 TYR A 14 2.515 3.806 4.277 1.00 0.00 C ATOM 262 CE2 TYR A 14 3.395 1.528 4.191 1.00 0.00 C ATOM 263 CZ TYR A 14 3.276 2.766 4.858 1.00 0.00 C ATOM 264 OH TYR A 14 3.894 2.948 6.057 1.00 0.00 O ATOM 0 H TYR A 14 0.497 0.200 2.384 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.735 2.605 1.636 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.797 1.318 0.530 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.384 3.019 0.441 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.285 4.396 2.598 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.853 0.388 2.440 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.427 4.757 4.782 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.976 0.731 4.631 1.00 0.00 H new ATOM 0 HH TYR A 14 4.372 2.129 6.306 1.00 0.00 H new ATOM 274 N ILE A 15 -0.703 0.287 -0.716 1.00 0.00 N ATOM 275 CA ILE A 15 -1.281 -0.081 -2.021 1.00 0.00 C ATOM 276 C ILE A 15 -2.812 -0.035 -1.966 1.00 0.00 C ATOM 277 O ILE A 15 -3.437 0.566 -2.835 1.00 0.00 O ATOM 278 CB ILE A 15 -0.763 -1.444 -2.528 1.00 0.00 C ATOM 279 CG1 ILE A 15 0.778 -1.490 -2.646 1.00 0.00 C ATOM 280 CG2 ILE A 15 -1.414 -1.788 -3.880 1.00 0.00 C ATOM 281 CD1 ILE A 15 1.407 -0.592 -3.722 1.00 0.00 C ATOM 0 H ILE A 15 -0.233 -0.483 -0.240 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.948 0.659 -2.749 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.045 -2.191 -1.786 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.203 -1.216 -1.681 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.075 -2.520 -2.844 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.042 -2.751 -4.229 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.496 -1.839 -3.760 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.166 -1.017 -4.610 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.490 -0.711 -3.708 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.024 -0.876 -4.702 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.154 0.449 -3.521 1.00 0.00 H new ATOM 293 N LYS A 16 -3.437 -0.626 -0.943 1.00 0.00 N ATOM 294 CA LYS A 16 -4.897 -0.550 -0.738 1.00 0.00 C ATOM 295 C LYS A 16 -5.349 0.898 -0.508 1.00 0.00 C ATOM 296 O LYS A 16 -6.321 1.351 -1.113 1.00 0.00 O ATOM 297 CB LYS A 16 -5.310 -1.504 0.399 1.00 0.00 C ATOM 298 CG LYS A 16 -6.829 -1.506 0.669 1.00 0.00 C ATOM 299 CD LYS A 16 -7.240 -0.625 1.862 1.00 0.00 C ATOM 300 CE LYS A 16 -6.942 -1.340 3.188 1.00 0.00 C ATOM 301 NZ LYS A 16 -7.144 -0.445 4.358 1.00 0.00 N ATOM 0 H LYS A 16 -2.951 -1.171 -0.231 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.411 -0.879 -1.641 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.991 -2.516 0.150 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.786 -1.220 1.311 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.350 -1.161 -0.224 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.156 -2.529 0.853 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.702 0.322 1.824 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.303 -0.391 1.799 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.588 -2.213 3.283 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.914 -1.703 3.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.933 -0.965 5.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.510 0.376 4.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.131 -0.119 4.379 1.00 0.00 H new ATOM 315 N LEU A 17 -4.624 1.645 0.329 1.00 0.00 N ATOM 316 CA LEU A 17 -4.880 3.059 0.609 1.00 0.00 C ATOM 317 C LEU A 17 -4.755 3.946 -0.636 1.00 0.00 C ATOM 318 O LEU A 17 -5.489 4.924 -0.730 1.00 0.00 O ATOM 319 CB LEU A 17 -3.981 3.548 1.756 1.00 0.00 C ATOM 320 CG LEU A 17 -4.288 5.007 2.160 1.00 0.00 C ATOM 321 CD1 LEU A 17 -4.486 5.139 3.665 1.00 0.00 C ATOM 322 CD2 LEU A 17 -3.170 5.956 1.726 1.00 0.00 C ATOM 0 H LEU A 17 -3.824 1.274 0.842 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.919 3.145 0.926 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.114 2.898 2.621 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.936 3.469 1.455 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.211 5.281 1.649 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.700 6.178 3.914 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.320 4.511 3.979 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.579 4.822 4.180 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.419 6.974 2.026 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.235 5.657 2.199 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.058 5.915 0.643 1.00 0.00 H new ATOM 334 N PHE A 18 -3.908 3.611 -1.613 1.00 0.00 N ATOM 335 CA PHE A 18 -3.820 4.356 -2.872 1.00 0.00 C ATOM 336 C PHE A 18 -5.203 4.512 -3.526 1.00 0.00 C ATOM 337 O PHE A 18 -5.564 5.623 -3.898 1.00 0.00 O ATOM 338 CB PHE A 18 -2.787 3.728 -3.823 1.00 0.00 C ATOM 339 CG PHE A 18 -2.727 4.345 -5.213 1.00 0.00 C ATOM 340 CD1 PHE A 18 -2.761 5.744 -5.397 1.00 0.00 C ATOM 341 CD2 PHE A 18 -2.638 3.502 -6.338 1.00 0.00 C ATOM 342 CE1 PHE A 18 -2.685 6.288 -6.692 1.00 0.00 C ATOM 343 CE2 PHE A 18 -2.575 4.046 -7.634 1.00 0.00 C ATOM 344 CZ PHE A 18 -2.594 5.441 -7.811 1.00 0.00 C ATOM 0 H PHE A 18 -3.267 2.820 -1.554 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.465 5.361 -2.644 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.801 3.806 -3.365 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.008 2.665 -3.924 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.846 6.398 -4.542 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.618 2.430 -6.205 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.697 7.359 -6.827 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.512 3.393 -8.492 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.539 5.861 -8.804 1.00 0.00 H new ATOM 354 N ILE A 19 -6.023 3.453 -3.571 1.00 0.00 N ATOM 355 CA ILE A 19 -7.406 3.511 -4.075 1.00 0.00 C ATOM 356 C ILE A 19 -8.320 4.361 -3.160 1.00 0.00 C ATOM 357 O ILE A 19 -9.220 5.059 -3.633 1.00 0.00 O ATOM 358 CB ILE A 19 -7.993 2.089 -4.255 1.00 0.00 C ATOM 359 CG1 ILE A 19 -7.233 1.208 -5.281 1.00 0.00 C ATOM 360 CG2 ILE A 19 -9.464 2.188 -4.705 1.00 0.00 C ATOM 361 CD1 ILE A 19 -5.945 0.559 -4.768 1.00 0.00 C ATOM 0 H ILE A 19 -5.745 2.523 -3.257 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.369 3.998 -5.050 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.894 1.607 -3.282 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.904 0.421 -5.624 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.990 1.820 -6.149 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.874 1.186 -4.831 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.040 2.724 -3.951 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -9.519 2.724 -5.652 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.494 -0.034 -5.564 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.247 1.335 -4.454 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.175 -0.087 -3.921 1.00 0.00 H new ATOM 373 N MET A 20 -8.097 4.336 -1.845 1.00 0.00 N ATOM 374 CA MET A 20 -8.880 5.094 -0.859 1.00 0.00 C ATOM 375 C MET A 20 -8.637 6.613 -0.963 1.00 0.00 C ATOM 376 O MET A 20 -9.598 7.386 -0.960 1.00 0.00 O ATOM 377 CB MET A 20 -8.576 4.589 0.562 1.00 0.00 C ATOM 378 CG MET A 20 -8.942 3.109 0.759 1.00 0.00 C ATOM 379 SD MET A 20 -10.691 2.806 1.128 1.00 0.00 S ATOM 380 CE MET A 20 -10.629 2.962 2.936 1.00 0.00 C ATOM 0 H MET A 20 -7.354 3.779 -1.424 1.00 0.00 H new ATOM 0 HA MET A 20 -9.934 4.926 -1.079 1.00 0.00 H new ATOM 0 HB2 MET A 20 -7.516 4.728 0.773 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.126 5.194 1.283 1.00 0.00 H new ATOM 0 HG2 MET A 20 -8.674 2.559 -0.143 1.00 0.00 H new ATOM 0 HG3 MET A 20 -8.338 2.704 1.571 1.00 0.00 H new ATOM 0 HE1 MET A 20 -11.625 2.806 3.349 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.946 2.216 3.342 1.00 0.00 H new ATOM 0 HE3 MET A 20 -10.278 3.959 3.203 1.00 0.00 H new ATOM 390 N ILE A 21 -7.375 7.055 -1.075 1.00 0.00 N ATOM 391 CA ILE A 21 -7.006 8.478 -1.194 1.00 0.00 C ATOM 392 C ILE A 21 -7.423 9.092 -2.543 1.00 0.00 C ATOM 393 O ILE A 21 -7.888 10.233 -2.574 1.00 0.00 O ATOM 394 CB ILE A 21 -5.508 8.706 -0.861 1.00 0.00 C ATOM 395 CG1 ILE A 21 -5.198 10.216 -0.751 1.00 0.00 C ATOM 396 CG2 ILE A 21 -4.547 8.028 -1.852 1.00 0.00 C ATOM 397 CD1 ILE A 21 -3.860 10.525 -0.067 1.00 0.00 C ATOM 0 H ILE A 21 -6.570 6.428 -1.086 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.581 9.020 -0.443 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.336 8.229 0.104 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.193 10.650 -1.751 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.000 10.703 -0.196 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.517 8.230 -1.557 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.721 6.952 -1.849 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.721 8.421 -2.854 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.713 11.604 -0.027 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.867 10.122 0.946 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.048 10.069 -0.633 1.00 0.00 H new ATOM 409 N VAL A 22 -7.321 8.345 -3.650 1.00 0.00 N ATOM 410 CA VAL A 22 -7.793 8.795 -4.978 1.00 0.00 C ATOM 411 C VAL A 22 -9.319 8.826 -5.103 1.00 0.00 C ATOM 412 O VAL A 22 -9.850 9.687 -5.802 1.00 0.00 O ATOM 413 CB VAL A 22 -7.232 7.935 -6.127 1.00 0.00 C ATOM 414 CG1 VAL A 22 -5.714 8.025 -6.219 1.00 0.00 C ATOM 415 CG2 VAL A 22 -7.669 6.477 -6.078 1.00 0.00 C ATOM 0 H VAL A 22 -6.910 7.411 -3.657 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.414 9.813 -5.063 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.667 8.363 -7.030 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.362 7.403 -7.042 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.421 9.060 -6.395 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.272 7.676 -5.286 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.233 5.938 -6.919 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.331 6.027 -5.145 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.756 6.421 -6.135 1.00 0.00 H new ATOM 425 N GLY A 23 -10.024 7.881 -4.469 1.00 0.00 N ATOM 426 CA GLY A 23 -11.440 7.567 -4.674 1.00 0.00 C ATOM 427 C GLY A 23 -11.826 7.468 -6.155 1.00 0.00 C ATOM 428 O GLY A 23 -11.629 6.432 -6.791 1.00 0.00 O ATOM 0 H GLY A 23 -9.597 7.284 -3.761 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.672 6.623 -4.180 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.049 8.335 -4.196 1.00 0.00 H new ATOM 432 N GLY A 24 -12.335 8.563 -6.723 1.00 0.00 N ATOM 433 CA GLY A 24 -12.728 8.661 -8.133 1.00 0.00 C ATOM 434 C GLY A 24 -11.561 8.627 -9.134 1.00 0.00 C ATOM 435 O GLY A 24 -11.754 8.181 -10.266 1.00 0.00 O ATOM 0 H GLY A 24 -12.490 9.428 -6.204 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -13.409 7.842 -8.363 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.284 9.587 -8.277 1.00 0.00 H new ATOM 439 N LEU A 25 -10.348 9.046 -8.741 1.00 0.00 N ATOM 440 CA LEU A 25 -9.170 9.054 -9.635 1.00 0.00 C ATOM 441 C LEU A 25 -8.504 7.666 -9.783 1.00 0.00 C ATOM 442 O LEU A 25 -7.472 7.552 -10.439 1.00 0.00 O ATOM 443 CB LEU A 25 -8.123 10.134 -9.258 1.00 0.00 C ATOM 444 CG LEU A 25 -8.615 11.445 -8.621 1.00 0.00 C ATOM 445 CD1 LEU A 25 -7.414 12.336 -8.304 1.00 0.00 C ATOM 446 CD2 LEU A 25 -9.568 12.221 -9.529 1.00 0.00 C ATOM 0 H LEU A 25 -10.152 9.388 -7.800 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.572 9.322 -10.612 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.411 9.679 -8.570 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.573 10.392 -10.163 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.159 11.175 -7.716 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.760 13.266 -7.852 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.751 11.820 -7.609 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.873 12.559 -9.224 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.883 13.137 -9.028 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.060 12.473 -10.460 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.442 11.608 -9.748 1.00 0.00 H new ATOM 458 N VAL A 26 -9.068 6.595 -9.206 1.00 0.00 N ATOM 459 CA VAL A 26 -8.522 5.219 -9.270 1.00 0.00 C ATOM 460 C VAL A 26 -8.240 4.725 -10.698 1.00 0.00 C ATOM 461 O VAL A 26 -7.305 3.955 -10.929 1.00 0.00 O ATOM 462 CB VAL A 26 -9.446 4.247 -8.507 1.00 0.00 C ATOM 463 CG1 VAL A 26 -10.819 4.038 -9.158 1.00 0.00 C ATOM 464 CG2 VAL A 26 -8.783 2.885 -8.299 1.00 0.00 C ATOM 0 H VAL A 26 -9.934 6.655 -8.670 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.547 5.247 -8.783 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.614 4.734 -7.547 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.404 3.341 -8.558 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.342 4.992 -9.219 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.688 3.631 -10.161 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.464 2.228 -7.758 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -8.545 2.444 -9.267 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.866 3.011 -7.723 1.00 0.00 H new ATOM 474 N LYS A 27 -9.030 5.197 -11.667 1.00 0.00 N ATOM 475 CA LYS A 27 -8.969 4.829 -13.090 1.00 0.00 C ATOM 476 C LYS A 27 -7.758 5.392 -13.859 1.00 0.00 C ATOM 477 O LYS A 27 -7.395 4.811 -14.887 1.00 0.00 O ATOM 478 CB LYS A 27 -10.265 5.290 -13.768 1.00 0.00 C ATOM 479 CG LYS A 27 -11.468 4.438 -13.325 1.00 0.00 C ATOM 480 CD LYS A 27 -12.804 5.084 -13.705 1.00 0.00 C ATOM 481 CE LYS A 27 -12.956 5.262 -15.222 1.00 0.00 C ATOM 482 NZ LYS A 27 -14.249 5.909 -15.566 1.00 0.00 N ATOM 0 H LYS A 27 -9.765 5.878 -11.475 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.850 3.746 -13.121 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.451 6.337 -13.527 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -10.153 5.228 -14.850 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -11.400 3.451 -13.782 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -11.430 4.292 -12.245 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -13.622 4.469 -13.330 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -12.887 6.055 -13.218 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -12.133 5.866 -15.603 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -12.892 4.290 -15.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -14.321 6.015 -16.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -15.034 5.320 -15.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -14.298 6.846 -15.118 1.00 0.00 H new ATOM 496 N LYS A 28 -7.149 6.499 -13.407 1.00 0.00 N ATOM 497 CA LYS A 28 -6.099 7.256 -14.131 1.00 0.00 C ATOM 498 C LYS A 28 -4.691 7.090 -13.537 1.00 0.00 C ATOM 499 O LYS A 28 -3.722 7.118 -14.329 1.00 0.00 O ATOM 500 CB LYS A 28 -6.544 8.720 -14.372 1.00 0.00 C ATOM 501 CG LYS A 28 -6.628 9.630 -13.133 1.00 0.00 C ATOM 502 CD LYS A 28 -5.295 10.305 -12.762 1.00 0.00 C ATOM 503 CE LYS A 28 -5.057 11.622 -13.517 1.00 0.00 C ATOM 504 NZ LYS A 28 -5.823 12.756 -12.929 1.00 0.00 N ATOM 505 OXT LYS A 28 -4.551 6.908 -12.307 1.00 0.00 O ATOM 0 H LYS A 28 -7.376 6.910 -12.501 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.990 6.807 -15.118 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.852 9.174 -15.081 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.524 8.704 -14.849 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.377 10.401 -13.311 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.974 9.040 -12.284 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.279 10.500 -11.690 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.475 9.618 -12.974 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.993 11.859 -13.503 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.342 11.496 -14.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.631 13.623 -13.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.840 12.543 -12.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.533 12.895 -11.940 1.00 0.00 H new