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 -140:sc= 0 (180deg=-0.108) 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 2.966 -3.837 3.543 1.00 0.00 N ATOM 187 CA TRP A 11 2.995 -2.997 2.338 1.00 0.00 C ATOM 188 C TRP A 11 1.668 -3.016 1.567 1.00 0.00 C ATOM 189 O TRP A 11 1.275 -1.986 1.015 1.00 0.00 O ATOM 190 CB TRP A 11 4.163 -3.383 1.425 1.00 0.00 C ATOM 191 CG TRP A 11 5.512 -2.908 1.871 1.00 0.00 C ATOM 192 CD1 TRP A 11 6.227 -3.352 2.932 1.00 0.00 C ATOM 193 CD2 TRP A 11 6.321 -1.862 1.261 1.00 0.00 C ATOM 194 NE1 TRP A 11 7.427 -2.665 3.003 1.00 0.00 N ATOM 195 CE2 TRP A 11 7.542 -1.739 1.987 1.00 0.00 C ATOM 196 CE3 TRP A 11 6.130 -1.002 0.162 1.00 0.00 C ATOM 197 CZ2 TRP A 11 8.537 -0.819 1.623 1.00 0.00 C ATOM 198 CZ3 TRP A 11 7.121 -0.075 -0.217 1.00 0.00 C ATOM 199 CH2 TRP A 11 8.324 0.015 0.509 1.00 0.00 C ATOM 0 HA TRP A 11 3.144 -1.972 2.679 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.190 -4.469 1.337 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.969 -2.987 0.428 1.00 0.00 H new ATOM 0 HD1 TRP A 11 5.910 -4.124 3.618 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.137 -2.824 3.717 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.209 -1.054 -0.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.454 -0.752 2.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 6.957 0.569 -1.068 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.083 0.723 0.211 1.00 0.00 H new ATOM 210 N LEU A 12 0.932 -4.136 1.597 1.00 0.00 N ATOM 211 CA LEU A 12 -0.396 -4.272 0.982 1.00 0.00 C ATOM 212 C LEU A 12 -1.383 -3.195 1.465 1.00 0.00 C ATOM 213 O LEU A 12 -2.245 -2.775 0.695 1.00 0.00 O ATOM 214 CB LEU A 12 -0.996 -5.668 1.258 1.00 0.00 C ATOM 215 CG LEU A 12 -0.117 -6.884 0.914 1.00 0.00 C ATOM 216 CD1 LEU A 12 -0.886 -8.180 1.178 1.00 0.00 C ATOM 217 CD2 LEU A 12 0.363 -6.896 -0.537 1.00 0.00 C ATOM 0 H LEU A 12 1.249 -4.989 2.058 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.247 -4.141 -0.090 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.253 -5.724 2.316 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.928 -5.754 0.699 1.00 0.00 H new ATOM 0 HG LEU A 12 0.762 -6.809 1.554 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.255 -9.034 0.931 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.167 -8.228 2.230 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.784 -8.202 0.561 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.977 -7.780 -0.710 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.498 -6.916 -1.205 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.953 -6.001 -0.732 1.00 0.00 H new ATOM 229 N TRP A 13 -1.245 -2.718 2.707 1.00 0.00 N ATOM 230 CA TRP A 13 -2.100 -1.677 3.285 1.00 0.00 C ATOM 231 C TRP A 13 -2.000 -0.355 2.522 1.00 0.00 C ATOM 232 O TRP A 13 -3.020 0.185 2.102 1.00 0.00 O ATOM 233 CB TRP A 13 -1.755 -1.471 4.760 1.00 0.00 C ATOM 234 CG TRP A 13 -2.693 -0.557 5.492 1.00 0.00 C ATOM 235 CD1 TRP A 13 -3.887 -0.915 6.019 1.00 0.00 C ATOM 236 CD2 TRP A 13 -2.549 0.873 5.755 1.00 0.00 C ATOM 237 NE1 TRP A 13 -4.488 0.193 6.592 1.00 0.00 N ATOM 238 CE2 TRP A 13 -3.708 1.322 6.458 1.00 0.00 C ATOM 239 CE3 TRP A 13 -1.561 1.840 5.466 1.00 0.00 C ATOM 240 CZ2 TRP A 13 -3.875 2.656 6.858 1.00 0.00 C ATOM 241 CZ3 TRP A 13 -1.721 3.184 5.858 1.00 0.00 C ATOM 242 CH2 TRP A 13 -2.870 3.593 6.558 1.00 0.00 C ATOM 0 H TRP A 13 -0.525 -3.050 3.348 1.00 0.00 H new ATOM 0 HA TRP A 13 -3.132 -2.018 3.200 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.748 -2.440 5.258 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -0.744 -1.069 4.832 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.306 -1.910 5.996 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -5.396 0.176 7.056 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.668 1.544 4.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -4.764 2.960 7.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -0.955 3.906 5.619 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.980 4.623 6.864 1.00 0.00 H new ATOM 253 N TYR A 14 -0.782 0.145 2.293 1.00 0.00 N ATOM 254 CA TYR A 14 -0.547 1.365 1.510 1.00 0.00 C ATOM 255 C TYR A 14 -1.014 1.214 0.056 1.00 0.00 C ATOM 256 O TYR A 14 -1.522 2.171 -0.527 1.00 0.00 O ATOM 257 CB TYR A 14 0.938 1.748 1.541 1.00 0.00 C ATOM 258 CG TYR A 14 1.516 1.891 2.936 1.00 0.00 C ATOM 259 CD1 TYR A 14 1.308 3.070 3.679 1.00 0.00 C ATOM 260 CD2 TYR A 14 2.244 0.826 3.495 1.00 0.00 C ATOM 261 CE1 TYR A 14 1.830 3.178 4.983 1.00 0.00 C ATOM 262 CE2 TYR A 14 2.763 0.926 4.800 1.00 0.00 C ATOM 263 CZ TYR A 14 2.556 2.107 5.550 1.00 0.00 C ATOM 264 OH TYR A 14 3.051 2.218 6.813 1.00 0.00 O ATOM 0 H TYR A 14 0.073 -0.285 2.646 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.135 2.159 1.970 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.508 0.992 1.000 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.070 2.689 1.007 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.750 3.889 3.250 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.406 -0.074 2.920 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.675 4.083 5.551 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.317 0.103 5.227 1.00 0.00 H new ATOM 0 HH TYR A 14 3.524 1.394 7.053 1.00 0.00 H new ATOM 274 N ILE A 15 -0.889 0.011 -0.520 1.00 0.00 N ATOM 275 CA ILE A 15 -1.369 -0.270 -1.886 1.00 0.00 C ATOM 276 C ILE A 15 -2.903 -0.230 -1.941 1.00 0.00 C ATOM 277 O ILE A 15 -3.462 0.454 -2.794 1.00 0.00 O ATOM 278 CB ILE A 15 -0.807 -1.594 -2.448 1.00 0.00 C ATOM 279 CG1 ILE A 15 0.738 -1.644 -2.439 1.00 0.00 C ATOM 280 CG2 ILE A 15 -1.334 -1.833 -3.875 1.00 0.00 C ATOM 281 CD1 ILE A 15 1.459 -0.578 -3.278 1.00 0.00 C ATOM 0 H ILE A 15 -0.457 -0.790 -0.060 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.988 0.519 -2.534 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.155 -2.388 -1.788 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.077 -1.554 -1.407 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.050 -2.627 -2.793 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.930 -2.770 -4.260 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.422 -1.887 -3.857 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.023 -1.011 -4.520 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.537 -0.715 -3.192 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.163 -0.675 -4.322 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.190 0.414 -2.915 1.00 0.00 H new ATOM 293 N LYS A 16 -3.602 -0.914 -1.030 1.00 0.00 N ATOM 294 CA LYS A 16 -5.074 -0.854 -0.932 1.00 0.00 C ATOM 295 C LYS A 16 -5.569 0.564 -0.619 1.00 0.00 C ATOM 296 O LYS A 16 -6.512 1.042 -1.253 1.00 0.00 O ATOM 297 CB LYS A 16 -5.581 -1.893 0.083 1.00 0.00 C ATOM 298 CG LYS A 16 -5.862 -3.245 -0.603 1.00 0.00 C ATOM 299 CD LYS A 16 -5.291 -4.440 0.165 1.00 0.00 C ATOM 300 CE LYS A 16 -5.779 -5.746 -0.479 1.00 0.00 C ATOM 301 NZ LYS A 16 -5.123 -6.939 0.115 1.00 0.00 N ATOM 0 H LYS A 16 -3.169 -1.526 -0.338 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.495 -1.108 -1.905 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.840 -2.028 0.871 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.490 -1.527 0.560 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.939 -3.373 -0.713 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.439 -3.231 -1.607 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.202 -4.404 0.157 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.604 -4.398 1.208 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.859 -5.828 -0.358 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.580 -5.718 -1.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.481 -7.799 -0.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.094 -6.874 -0.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.334 -6.981 1.133 1.00 0.00 H new ATOM 315 N LEU A 17 -4.905 1.271 0.298 1.00 0.00 N ATOM 316 CA LEU A 17 -5.196 2.667 0.630 1.00 0.00 C ATOM 317 C LEU A 17 -4.963 3.629 -0.544 1.00 0.00 C ATOM 318 O LEU A 17 -5.696 4.608 -0.648 1.00 0.00 O ATOM 319 CB LEU A 17 -4.409 3.092 1.882 1.00 0.00 C ATOM 320 CG LEU A 17 -4.768 4.522 2.343 1.00 0.00 C ATOM 321 CD1 LEU A 17 -5.102 4.561 3.830 1.00 0.00 C ATOM 322 CD2 LEU A 17 -3.627 5.503 2.072 1.00 0.00 C ATOM 0 H LEU A 17 -4.135 0.881 0.841 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.262 2.730 0.850 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.611 2.390 2.691 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.341 3.038 1.673 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.644 4.820 1.767 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.350 5.582 4.121 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.954 3.910 4.029 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.242 4.219 4.405 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.915 6.499 2.409 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.735 5.182 2.610 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.416 5.529 1.003 1.00 0.00 H new ATOM 334 N PHE A 18 -4.025 3.361 -1.458 1.00 0.00 N ATOM 335 CA PHE A 18 -3.833 4.188 -2.656 1.00 0.00 C ATOM 336 C PHE A 18 -5.140 4.366 -3.442 1.00 0.00 C ATOM 337 O PHE A 18 -5.419 5.473 -3.884 1.00 0.00 O ATOM 338 CB PHE A 18 -2.696 3.652 -3.542 1.00 0.00 C ATOM 339 CG PHE A 18 -2.518 4.366 -4.877 1.00 0.00 C ATOM 340 CD1 PHE A 18 -2.532 5.774 -4.964 1.00 0.00 C ATOM 341 CD2 PHE A 18 -2.347 3.607 -6.051 1.00 0.00 C ATOM 342 CE1 PHE A 18 -2.354 6.411 -6.205 1.00 0.00 C ATOM 343 CE2 PHE A 18 -2.180 4.244 -7.295 1.00 0.00 C ATOM 344 CZ PHE A 18 -2.177 5.648 -7.371 1.00 0.00 C ATOM 0 H PHE A 18 -3.382 2.572 -1.391 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.531 5.179 -2.317 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.761 3.719 -2.985 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.876 2.595 -3.736 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.680 6.366 -4.073 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.344 2.528 -5.996 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.353 7.490 -6.262 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.054 3.654 -8.191 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.039 6.138 -8.323 1.00 0.00 H new ATOM 354 N ILE A 19 -5.992 3.338 -3.545 1.00 0.00 N ATOM 355 CA ILE A 19 -7.315 3.443 -4.184 1.00 0.00 C ATOM 356 C ILE A 19 -8.319 4.233 -3.307 1.00 0.00 C ATOM 357 O ILE A 19 -9.192 4.938 -3.818 1.00 0.00 O ATOM 358 CB ILE A 19 -7.875 2.038 -4.519 1.00 0.00 C ATOM 359 CG1 ILE A 19 -7.020 1.226 -5.524 1.00 0.00 C ATOM 360 CG2 ILE A 19 -9.299 2.170 -5.095 1.00 0.00 C ATOM 361 CD1 ILE A 19 -5.768 0.558 -4.947 1.00 0.00 C ATOM 0 H ILE A 19 -5.785 2.406 -3.187 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.183 3.998 -5.113 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.863 1.490 -3.577 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.649 0.454 -5.967 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.715 1.891 -6.332 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.690 1.180 -5.330 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.945 2.651 -4.361 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -9.270 2.773 -6.003 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.247 0.018 -5.737 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.108 1.320 -4.532 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.057 -0.139 -4.161 1.00 0.00 H new ATOM 373 N MET A 20 -8.201 4.152 -1.979 1.00 0.00 N ATOM 374 CA MET A 20 -9.071 4.853 -1.023 1.00 0.00 C ATOM 375 C MET A 20 -8.824 6.373 -1.017 1.00 0.00 C ATOM 376 O MET A 20 -9.777 7.150 -1.093 1.00 0.00 O ATOM 377 CB MET A 20 -8.874 4.277 0.389 1.00 0.00 C ATOM 378 CG MET A 20 -9.235 2.787 0.493 1.00 0.00 C ATOM 379 SD MET A 20 -11.006 2.422 0.648 1.00 0.00 S ATOM 380 CE MET A 20 -11.261 2.939 2.370 1.00 0.00 C ATOM 0 H MET A 20 -7.484 3.586 -1.526 1.00 0.00 H new ATOM 0 HA MET A 20 -10.101 4.694 -1.341 1.00 0.00 H new ATOM 0 HB2 MET A 20 -7.835 4.414 0.688 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.485 4.842 1.093 1.00 0.00 H new ATOM 0 HG2 MET A 20 -8.852 2.276 -0.390 1.00 0.00 H new ATOM 0 HG3 MET A 20 -8.718 2.365 1.355 1.00 0.00 H new ATOM 0 HE1 MET A 20 -11.928 2.234 2.866 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.303 2.959 2.890 1.00 0.00 H new ATOM 0 HE3 MET A 20 -11.705 3.934 2.389 1.00 0.00 H new ATOM 390 N ILE A 21 -7.557 6.808 -0.943 1.00 0.00 N ATOM 391 CA ILE A 21 -7.159 8.230 -0.943 1.00 0.00 C ATOM 392 C ILE A 21 -7.516 8.942 -2.260 1.00 0.00 C ATOM 393 O ILE A 21 -8.018 10.067 -2.234 1.00 0.00 O ATOM 394 CB ILE A 21 -5.666 8.395 -0.556 1.00 0.00 C ATOM 395 CG1 ILE A 21 -5.307 9.885 -0.373 1.00 0.00 C ATOM 396 CG2 ILE A 21 -4.704 7.725 -1.549 1.00 0.00 C ATOM 397 CD1 ILE A 21 -3.900 10.119 0.190 1.00 0.00 C ATOM 0 H ILE A 21 -6.763 6.171 -0.880 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.745 8.731 -0.172 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.539 7.878 0.395 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.392 10.390 -1.335 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.036 10.345 0.294 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.676 7.878 -1.220 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.915 6.657 -1.595 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.837 8.164 -2.538 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.722 11.190 0.290 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.816 9.644 1.168 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.161 9.690 -0.487 1.00 0.00 H new ATOM 409 N VAL A 22 -7.304 8.289 -3.410 1.00 0.00 N ATOM 410 CA VAL A 22 -7.659 8.828 -4.739 1.00 0.00 C ATOM 411 C VAL A 22 -9.167 8.864 -5.001 1.00 0.00 C ATOM 412 O VAL A 22 -9.636 9.762 -5.698 1.00 0.00 O ATOM 413 CB VAL A 22 -6.988 8.037 -5.880 1.00 0.00 C ATOM 414 CG1 VAL A 22 -5.469 8.127 -5.824 1.00 0.00 C ATOM 415 CG2 VAL A 22 -7.426 6.579 -5.947 1.00 0.00 C ATOM 0 H VAL A 22 -6.878 7.363 -3.450 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.288 9.853 -4.725 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.332 8.518 -6.796 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.040 7.555 -6.647 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.163 9.170 -5.909 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.115 7.721 -4.876 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.915 6.083 -6.772 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.174 6.080 -5.011 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.503 6.530 -6.105 1.00 0.00 H new ATOM 425 N GLY A 23 -9.921 7.886 -4.488 1.00 0.00 N ATOM 426 CA GLY A 23 -11.309 7.578 -4.844 1.00 0.00 C ATOM 427 C GLY A 23 -11.551 7.547 -6.358 1.00 0.00 C ATOM 428 O GLY A 23 -11.317 6.529 -7.010 1.00 0.00 O ATOM 0 H GLY A 23 -9.559 7.254 -3.774 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.580 6.612 -4.419 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -11.967 8.321 -4.392 1.00 0.00 H new ATOM 432 N GLY A 24 -11.981 8.673 -6.930 1.00 0.00 N ATOM 433 CA GLY A 24 -12.232 8.831 -8.368 1.00 0.00 C ATOM 434 C GLY A 24 -10.973 8.878 -9.247 1.00 0.00 C ATOM 435 O GLY A 24 -11.039 8.483 -10.412 1.00 0.00 O ATOM 0 H GLY A 24 -12.169 9.521 -6.396 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.861 8.006 -8.704 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.800 9.749 -8.524 1.00 0.00 H new ATOM 439 N LEU A 25 -9.816 9.313 -8.720 1.00 0.00 N ATOM 440 CA LEU A 25 -8.564 9.412 -9.503 1.00 0.00 C ATOM 441 C LEU A 25 -7.863 8.050 -9.713 1.00 0.00 C ATOM 442 O LEU A 25 -6.829 7.991 -10.381 1.00 0.00 O ATOM 443 CB LEU A 25 -7.571 10.457 -8.934 1.00 0.00 C ATOM 444 CG LEU A 25 -8.148 11.710 -8.252 1.00 0.00 C ATOM 445 CD1 LEU A 25 -7.005 12.580 -7.730 1.00 0.00 C ATOM 446 CD2 LEU A 25 -9.011 12.552 -9.193 1.00 0.00 C ATOM 0 H LEU A 25 -9.718 9.605 -7.748 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.884 9.765 -10.483 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.931 9.950 -8.212 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.930 10.788 -9.752 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.783 11.363 -7.437 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.414 13.467 -7.247 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.416 12.013 -7.009 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.368 12.881 -8.562 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.391 13.422 -8.658 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.410 12.881 -10.041 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -9.848 11.953 -9.552 1.00 0.00 H new ATOM 458 N VAL A 26 -8.423 6.950 -9.184 1.00 0.00 N ATOM 459 CA VAL A 26 -7.906 5.565 -9.290 1.00 0.00 C ATOM 460 C VAL A 26 -7.557 5.148 -10.723 1.00 0.00 C ATOM 461 O VAL A 26 -6.621 4.377 -10.945 1.00 0.00 O ATOM 462 CB VAL A 26 -8.909 4.566 -8.667 1.00 0.00 C ATOM 463 CG1 VAL A 26 -10.235 4.444 -9.430 1.00 0.00 C ATOM 464 CG2 VAL A 26 -8.300 3.172 -8.520 1.00 0.00 C ATOM 0 H VAL A 26 -9.288 6.998 -8.645 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.971 5.545 -8.730 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.132 4.988 -7.687 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.880 3.724 -8.926 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -10.729 5.415 -9.459 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.039 4.106 -10.448 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.035 2.499 -8.079 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -8.007 2.797 -9.501 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.423 3.224 -7.875 1.00 0.00 H new ATOM 474 N LYS A 27 -8.291 5.689 -11.700 1.00 0.00 N ATOM 475 CA LYS A 27 -8.158 5.394 -13.130 1.00 0.00 C ATOM 476 C LYS A 27 -6.800 5.799 -13.741 1.00 0.00 C ATOM 477 O LYS A 27 -6.450 5.264 -14.795 1.00 0.00 O ATOM 478 CB LYS A 27 -9.342 6.044 -13.870 1.00 0.00 C ATOM 479 CG LYS A 27 -9.828 5.156 -15.023 1.00 0.00 C ATOM 480 CD LYS A 27 -10.962 5.834 -15.806 1.00 0.00 C ATOM 481 CE LYS A 27 -11.296 5.074 -17.098 1.00 0.00 C ATOM 482 NZ LYS A 27 -11.918 3.747 -16.840 1.00 0.00 N ATOM 0 H LYS A 27 -9.024 6.372 -11.509 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.183 4.311 -13.251 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.160 6.218 -13.171 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -9.042 7.017 -14.258 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.997 4.940 -15.695 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -10.175 4.201 -14.629 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.852 5.894 -15.179 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -10.675 6.857 -16.050 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -11.973 5.676 -17.704 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.384 4.936 -17.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -12.123 3.278 -17.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -11.264 3.159 -16.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -12.803 3.876 -16.309 1.00 0.00 H new ATOM 496 N LYS A 28 -6.035 6.682 -13.071 1.00 0.00 N ATOM 497 CA LYS A 28 -4.681 7.174 -13.429 1.00 0.00 C ATOM 498 C LYS A 28 -4.491 7.402 -14.946 1.00 0.00 C ATOM 499 O LYS A 28 -5.143 8.335 -15.469 1.00 0.00 O ATOM 500 CB LYS A 28 -3.623 6.260 -12.763 1.00 0.00 C ATOM 501 CG LYS A 28 -3.275 6.687 -11.320 1.00 0.00 C ATOM 502 CD LYS A 28 -2.020 7.577 -11.256 1.00 0.00 C ATOM 503 CE LYS A 28 -0.745 6.743 -11.472 1.00 0.00 C ATOM 504 NZ LYS A 28 0.470 7.592 -11.583 1.00 0.00 N ATOM 505 OXT LYS A 28 -3.686 6.701 -15.605 1.00 0.00 O ATOM 0 H LYS A 28 -6.366 7.103 -12.203 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.544 8.178 -13.027 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.992 5.235 -12.753 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.715 6.266 -13.366 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.120 7.224 -10.890 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.118 5.798 -10.709 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.083 8.356 -12.015 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.973 8.077 -10.289 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.624 6.046 -10.643 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.853 6.146 -12.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.304 6.988 -11.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.368 8.240 -12.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.589 8.143 -10.709 1.00 0.00 H new