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 -143:sc= 0 (180deg=-0.0419) 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 3.455 -2.650 3.409 1.00 0.00 N ATOM 187 CA TRP A 11 3.416 -1.752 2.246 1.00 0.00 C ATOM 188 C TRP A 11 2.127 -1.926 1.429 1.00 0.00 C ATOM 189 O TRP A 11 1.587 -0.940 0.924 1.00 0.00 O ATOM 190 CB TRP A 11 4.651 -1.932 1.360 1.00 0.00 C ATOM 191 CG TRP A 11 5.910 -1.299 1.870 1.00 0.00 C ATOM 192 CD1 TRP A 11 6.646 -1.705 2.926 1.00 0.00 C ATOM 193 CD2 TRP A 11 6.593 -0.122 1.351 1.00 0.00 C ATOM 194 NE1 TRP A 11 7.756 -0.896 3.068 1.00 0.00 N ATOM 195 CE2 TRP A 11 7.772 0.107 2.121 1.00 0.00 C ATOM 196 CE3 TRP A 11 6.319 0.773 0.301 1.00 0.00 C ATOM 197 CZ2 TRP A 11 8.649 1.168 1.846 1.00 0.00 C ATOM 198 CZ3 TRP A 11 7.189 1.844 0.014 1.00 0.00 C ATOM 199 CH2 TRP A 11 8.353 2.039 0.781 1.00 0.00 C ATOM 0 HA TRP A 11 3.423 -0.733 2.633 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.829 -2.999 1.228 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.432 -1.521 0.374 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.402 -2.540 3.566 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.473 -1.024 3.782 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.428 0.637 -0.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.537 1.314 2.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 6.961 2.518 -0.798 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.019 2.858 0.552 1.00 0.00 H new ATOM 210 N LEU A 12 1.576 -3.148 1.379 1.00 0.00 N ATOM 211 CA LEU A 12 0.296 -3.466 0.730 1.00 0.00 C ATOM 212 C LEU A 12 -0.866 -2.597 1.242 1.00 0.00 C ATOM 213 O LEU A 12 -1.793 -2.315 0.483 1.00 0.00 O ATOM 214 CB LEU A 12 -0.063 -4.955 0.923 1.00 0.00 C ATOM 215 CG LEU A 12 1.012 -5.983 0.528 1.00 0.00 C ATOM 216 CD1 LEU A 12 0.484 -7.401 0.741 1.00 0.00 C ATOM 217 CD2 LEU A 12 1.462 -5.846 -0.926 1.00 0.00 C ATOM 0 H LEU A 12 2.020 -3.964 1.800 1.00 0.00 H new ATOM 0 HA LEU A 12 0.434 -3.250 -0.329 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.314 -5.111 1.972 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.963 -5.165 0.346 1.00 0.00 H new ATOM 0 HG LEU A 12 1.874 -5.787 1.166 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.252 -8.121 0.459 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.225 -7.539 1.791 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.402 -7.556 0.126 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.220 -6.598 -1.145 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.607 -5.990 -1.587 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.880 -4.852 -1.085 1.00 0.00 H new ATOM 229 N TRP A 13 -0.809 -2.136 2.497 1.00 0.00 N ATOM 230 CA TRP A 13 -1.812 -1.244 3.087 1.00 0.00 C ATOM 231 C TRP A 13 -1.870 0.106 2.376 1.00 0.00 C ATOM 232 O TRP A 13 -2.939 0.513 1.930 1.00 0.00 O ATOM 233 CB TRP A 13 -1.536 -1.049 4.578 1.00 0.00 C ATOM 234 CG TRP A 13 -2.617 -0.315 5.312 1.00 0.00 C ATOM 235 CD1 TRP A 13 -3.761 -0.864 5.782 1.00 0.00 C ATOM 236 CD2 TRP A 13 -2.693 1.109 5.634 1.00 0.00 C ATOM 237 NE1 TRP A 13 -4.536 0.119 6.372 1.00 0.00 N ATOM 238 CE2 TRP A 13 -3.927 1.354 6.308 1.00 0.00 C ATOM 239 CE3 TRP A 13 -1.849 2.221 5.418 1.00 0.00 C ATOM 240 CZ2 TRP A 13 -4.301 2.632 6.751 1.00 0.00 C ATOM 241 CZ3 TRP A 13 -2.215 3.508 5.855 1.00 0.00 C ATOM 242 CH2 TRP A 13 -3.435 3.716 6.524 1.00 0.00 C ATOM 0 H TRP A 13 -0.054 -2.376 3.140 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.785 -1.719 2.961 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.397 -2.026 5.041 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -0.599 -0.504 4.694 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.028 -1.908 5.708 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -5.446 -0.050 6.801 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.907 2.081 4.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -5.242 2.781 7.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -1.554 4.343 5.675 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -3.705 4.705 6.862 1.00 0.00 H new ATOM 253 N TYR A 14 -0.729 0.786 2.219 1.00 0.00 N ATOM 254 CA TYR A 14 -0.642 2.057 1.490 1.00 0.00 C ATOM 255 C TYR A 14 -1.025 1.896 0.014 1.00 0.00 C ATOM 256 O TYR A 14 -1.663 2.783 -0.555 1.00 0.00 O ATOM 257 CB TYR A 14 0.770 2.650 1.599 1.00 0.00 C ATOM 258 CG TYR A 14 1.266 2.831 3.020 1.00 0.00 C ATOM 259 CD1 TYR A 14 0.864 3.945 3.782 1.00 0.00 C ATOM 260 CD2 TYR A 14 2.120 1.866 3.582 1.00 0.00 C ATOM 261 CE1 TYR A 14 1.323 4.091 5.108 1.00 0.00 C ATOM 262 CE2 TYR A 14 2.573 2.000 4.908 1.00 0.00 C ATOM 263 CZ TYR A 14 2.174 3.117 5.676 1.00 0.00 C ATOM 264 OH TYR A 14 2.607 3.263 6.959 1.00 0.00 O ATOM 0 H TYR A 14 0.164 0.469 2.596 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.355 2.740 1.951 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.465 2.002 1.064 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.784 3.617 1.096 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.206 4.686 3.352 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.431 1.016 2.992 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.023 4.950 5.690 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.223 1.252 5.337 1.00 0.00 H new ATOM 0 HH TYR A 14 3.183 2.507 7.198 1.00 0.00 H new ATOM 274 N ILE A 15 -0.687 0.754 -0.602 1.00 0.00 N ATOM 275 CA ILE A 15 -1.066 0.466 -1.998 1.00 0.00 C ATOM 276 C ILE A 15 -2.584 0.279 -2.126 1.00 0.00 C ATOM 277 O ILE A 15 -3.202 0.880 -3.001 1.00 0.00 O ATOM 278 CB ILE A 15 -0.295 -0.737 -2.584 1.00 0.00 C ATOM 279 CG1 ILE A 15 1.238 -0.559 -2.518 1.00 0.00 C ATOM 280 CG2 ILE A 15 -0.732 -0.993 -4.039 1.00 0.00 C ATOM 281 CD1 ILE A 15 1.821 0.629 -3.299 1.00 0.00 C ATOM 0 H ILE A 15 -0.150 0.011 -0.156 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.780 1.333 -2.593 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.543 -1.599 -1.965 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.525 -0.454 -1.472 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.704 -1.473 -2.887 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.181 -1.844 -4.440 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.800 -1.208 -4.066 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.524 -0.109 -4.642 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.904 0.649 -3.176 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.578 0.524 -4.356 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.396 1.558 -2.919 1.00 0.00 H new ATOM 293 N LYS A 16 -3.212 -0.511 -1.249 1.00 0.00 N ATOM 294 CA LYS A 16 -4.678 -0.674 -1.217 1.00 0.00 C ATOM 295 C LYS A 16 -5.391 0.646 -0.889 1.00 0.00 C ATOM 296 O LYS A 16 -6.355 1.014 -1.562 1.00 0.00 O ATOM 297 CB LYS A 16 -5.045 -1.817 -0.257 1.00 0.00 C ATOM 298 CG LYS A 16 -6.562 -2.070 -0.204 1.00 0.00 C ATOM 299 CD LYS A 16 -6.875 -3.502 0.257 1.00 0.00 C ATOM 300 CE LYS A 16 -8.385 -3.728 0.420 1.00 0.00 C ATOM 301 NZ LYS A 16 -8.861 -3.380 1.785 1.00 0.00 N ATOM 0 H LYS A 16 -2.723 -1.057 -0.540 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.032 -0.950 -2.211 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.537 -2.729 -0.571 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.683 -1.579 0.743 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.028 -1.357 0.476 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.996 -1.900 -1.190 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.477 -4.213 -0.467 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.373 -3.697 1.205 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.922 -3.127 -0.314 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.619 -4.772 0.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.885 -3.548 1.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.369 -3.971 2.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.662 -2.377 1.977 1.00 0.00 H new ATOM 315 N LEU A 17 -4.889 1.394 0.096 1.00 0.00 N ATOM 316 CA LEU A 17 -5.394 2.716 0.472 1.00 0.00 C ATOM 317 C LEU A 17 -5.270 3.751 -0.656 1.00 0.00 C ATOM 318 O LEU A 17 -6.130 4.619 -0.749 1.00 0.00 O ATOM 319 CB LEU A 17 -4.720 3.195 1.768 1.00 0.00 C ATOM 320 CG LEU A 17 -5.300 4.536 2.270 1.00 0.00 C ATOM 321 CD1 LEU A 17 -5.687 4.463 3.741 1.00 0.00 C ATOM 322 CD2 LEU A 17 -4.306 5.683 2.080 1.00 0.00 C ATOM 0 H LEU A 17 -4.101 1.090 0.668 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.464 2.614 0.655 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.843 2.436 2.541 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.649 3.306 1.598 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.191 4.728 1.673 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.091 5.424 4.059 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.441 3.688 3.881 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.806 4.224 4.337 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.747 6.611 2.444 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.395 5.471 2.639 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.067 5.786 1.022 1.00 0.00 H new ATOM 334 N PHE A 18 -4.276 3.655 -1.545 1.00 0.00 N ATOM 335 CA PHE A 18 -4.166 4.548 -2.705 1.00 0.00 C ATOM 336 C PHE A 18 -5.467 4.572 -3.525 1.00 0.00 C ATOM 337 O PHE A 18 -5.900 5.647 -3.918 1.00 0.00 O ATOM 338 CB PHE A 18 -2.941 4.204 -3.567 1.00 0.00 C ATOM 339 CG PHE A 18 -2.824 4.974 -4.876 1.00 0.00 C ATOM 340 CD1 PHE A 18 -3.043 6.367 -4.932 1.00 0.00 C ATOM 341 CD2 PHE A 18 -2.497 4.282 -6.058 1.00 0.00 C ATOM 342 CE1 PHE A 18 -2.917 7.058 -6.150 1.00 0.00 C ATOM 343 CE2 PHE A 18 -2.380 4.971 -7.279 1.00 0.00 C ATOM 344 CZ PHE A 18 -2.587 6.361 -7.325 1.00 0.00 C ATOM 0 H PHE A 18 -3.530 2.962 -1.483 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.013 5.559 -2.329 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.042 4.384 -2.978 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.965 3.138 -3.793 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.309 6.905 -4.034 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.335 3.215 -6.027 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.074 8.126 -6.183 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.131 4.432 -8.181 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.493 6.892 -8.261 1.00 0.00 H new ATOM 354 N ILE A 19 -6.151 3.434 -3.705 1.00 0.00 N ATOM 355 CA ILE A 19 -7.459 3.369 -4.382 1.00 0.00 C ATOM 356 C ILE A 19 -8.591 3.968 -3.512 1.00 0.00 C ATOM 357 O ILE A 19 -9.541 4.560 -4.028 1.00 0.00 O ATOM 358 CB ILE A 19 -7.793 1.913 -4.791 1.00 0.00 C ATOM 359 CG1 ILE A 19 -6.795 1.288 -5.799 1.00 0.00 C ATOM 360 CG2 ILE A 19 -9.202 1.858 -5.413 1.00 0.00 C ATOM 361 CD1 ILE A 19 -5.482 0.771 -5.199 1.00 0.00 C ATOM 0 H ILE A 19 -5.813 2.527 -3.384 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.388 3.976 -5.285 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.729 1.330 -3.872 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.291 0.462 -6.308 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.558 2.034 -6.558 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.433 0.832 -5.700 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.935 2.206 -4.685 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -9.236 2.497 -6.295 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.859 0.355 -5.991 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.954 1.593 -4.716 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.698 -0.003 -4.463 1.00 0.00 H new ATOM 373 N MET A 20 -8.501 3.853 -2.185 1.00 0.00 N ATOM 374 CA MET A 20 -9.485 4.397 -1.236 1.00 0.00 C ATOM 375 C MET A 20 -9.458 5.937 -1.189 1.00 0.00 C ATOM 376 O MET A 20 -10.511 6.571 -1.283 1.00 0.00 O ATOM 377 CB MET A 20 -9.250 3.814 0.168 1.00 0.00 C ATOM 378 CG MET A 20 -9.421 2.288 0.225 1.00 0.00 C ATOM 379 SD MET A 20 -11.138 1.705 0.298 1.00 0.00 S ATOM 380 CE MET A 20 -11.506 2.086 2.035 1.00 0.00 C ATOM 0 H MET A 20 -7.728 3.370 -1.727 1.00 0.00 H new ATOM 0 HA MET A 20 -10.474 4.102 -1.587 1.00 0.00 H new ATOM 0 HB2 MET A 20 -8.244 4.073 0.499 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.945 4.278 0.868 1.00 0.00 H new ATOM 0 HG2 MET A 20 -8.943 1.852 -0.652 1.00 0.00 H new ATOM 0 HG3 MET A 20 -8.889 1.911 1.098 1.00 0.00 H new ATOM 0 HE1 MET A 20 -12.141 1.305 2.452 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.576 2.138 2.601 1.00 0.00 H new ATOM 0 HE3 MET A 20 -12.022 3.044 2.096 1.00 0.00 H new ATOM 390 N ILE A 21 -8.272 6.548 -1.058 1.00 0.00 N ATOM 391 CA ILE A 21 -8.090 8.012 -1.002 1.00 0.00 C ATOM 392 C ILE A 21 -8.492 8.708 -2.315 1.00 0.00 C ATOM 393 O ILE A 21 -9.143 9.755 -2.279 1.00 0.00 O ATOM 394 CB ILE A 21 -6.658 8.385 -0.538 1.00 0.00 C ATOM 395 CG1 ILE A 21 -6.529 9.907 -0.310 1.00 0.00 C ATOM 396 CG2 ILE A 21 -5.561 7.891 -1.494 1.00 0.00 C ATOM 397 CD1 ILE A 21 -5.219 10.325 0.372 1.00 0.00 C ATOM 0 H ILE A 21 -7.395 6.033 -0.986 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.778 8.394 -0.247 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.504 7.867 0.409 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.606 10.416 -1.271 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.368 10.246 0.298 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.584 8.185 -1.110 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.608 6.805 -1.572 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.712 8.332 -2.479 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.203 11.408 0.497 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -5.148 9.846 1.348 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.374 10.019 -0.245 1.00 0.00 H new ATOM 409 N VAL A 22 -8.157 8.126 -3.474 1.00 0.00 N ATOM 410 CA VAL A 22 -8.548 8.651 -4.799 1.00 0.00 C ATOM 411 C VAL A 22 -10.038 8.482 -5.108 1.00 0.00 C ATOM 412 O VAL A 22 -10.609 9.328 -5.793 1.00 0.00 O ATOM 413 CB VAL A 22 -7.741 8.003 -5.941 1.00 0.00 C ATOM 414 CG1 VAL A 22 -6.253 8.313 -5.834 1.00 0.00 C ATOM 415 CG2 VAL A 22 -7.961 6.500 -6.065 1.00 0.00 C ATOM 0 H VAL A 22 -7.603 7.271 -3.524 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.326 9.717 -4.743 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.127 8.456 -6.854 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.722 7.837 -6.658 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.102 9.392 -5.880 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.869 7.933 -4.887 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.362 6.111 -6.889 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.663 6.011 -5.137 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.015 6.301 -6.258 1.00 0.00 H new ATOM 425 N GLY A 23 -10.659 7.390 -4.649 1.00 0.00 N ATOM 426 CA GLY A 23 -11.980 6.902 -5.058 1.00 0.00 C ATOM 427 C GLY A 23 -12.180 6.911 -6.577 1.00 0.00 C ATOM 428 O GLY A 23 -11.762 5.986 -7.275 1.00 0.00 O ATOM 0 H GLY A 23 -10.230 6.791 -3.944 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -12.117 5.887 -4.685 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.749 7.519 -4.593 1.00 0.00 H new ATOM 432 N GLY A 24 -12.782 7.980 -7.102 1.00 0.00 N ATOM 433 CA GLY A 24 -13.030 8.176 -8.535 1.00 0.00 C ATOM 434 C GLY A 24 -11.774 8.435 -9.384 1.00 0.00 C ATOM 435 O GLY A 24 -11.775 8.108 -10.572 1.00 0.00 O ATOM 0 H GLY A 24 -13.120 8.754 -6.530 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -13.537 7.293 -8.924 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.713 9.017 -8.658 1.00 0.00 H new ATOM 439 N LEU A 25 -10.689 8.979 -8.807 1.00 0.00 N ATOM 440 CA LEU A 25 -9.448 9.273 -9.554 1.00 0.00 C ATOM 441 C LEU A 25 -8.558 8.032 -9.786 1.00 0.00 C ATOM 442 O LEU A 25 -7.493 8.155 -10.386 1.00 0.00 O ATOM 443 CB LEU A 25 -8.618 10.424 -8.932 1.00 0.00 C ATOM 444 CG LEU A 25 -9.362 11.569 -8.226 1.00 0.00 C ATOM 445 CD1 LEU A 25 -8.342 12.563 -7.669 1.00 0.00 C ATOM 446 CD2 LEU A 25 -10.312 12.319 -9.162 1.00 0.00 C ATOM 0 H LEU A 25 -10.644 9.227 -7.819 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.799 9.608 -10.530 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.929 9.983 -8.212 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.013 10.862 -9.726 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.959 11.124 -7.430 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.864 13.377 -7.167 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.691 12.056 -6.957 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.742 12.965 -8.486 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.811 13.117 -8.611 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.745 12.748 -9.988 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -11.058 11.627 -9.554 1.00 0.00 H new ATOM 458 N VAL A 26 -8.974 6.835 -9.341 1.00 0.00 N ATOM 459 CA VAL A 26 -8.226 5.559 -9.453 1.00 0.00 C ATOM 460 C VAL A 26 -7.704 5.255 -10.864 1.00 0.00 C ATOM 461 O VAL A 26 -6.656 4.629 -11.032 1.00 0.00 O ATOM 462 CB VAL A 26 -9.091 4.391 -8.928 1.00 0.00 C ATOM 463 CG1 VAL A 26 -10.339 4.103 -9.774 1.00 0.00 C ATOM 464 CG2 VAL A 26 -8.282 3.101 -8.788 1.00 0.00 C ATOM 0 H VAL A 26 -9.874 6.718 -8.875 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.336 5.674 -8.834 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.429 4.729 -7.948 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.890 3.270 -9.338 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -10.976 4.987 -9.796 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.039 3.847 -10.790 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -8.928 2.305 -8.416 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -7.879 2.817 -9.760 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.462 3.260 -8.088 1.00 0.00 H new ATOM 474 N LYS A 27 -8.425 5.729 -11.884 1.00 0.00 N ATOM 475 CA LYS A 27 -8.140 5.527 -13.308 1.00 0.00 C ATOM 476 C LYS A 27 -6.833 6.181 -13.808 1.00 0.00 C ATOM 477 O LYS A 27 -6.367 5.820 -14.892 1.00 0.00 O ATOM 478 CB LYS A 27 -9.358 6.028 -14.108 1.00 0.00 C ATOM 479 CG LYS A 27 -9.575 5.215 -15.391 1.00 0.00 C ATOM 480 CD LYS A 27 -10.631 5.874 -16.283 1.00 0.00 C ATOM 481 CE LYS A 27 -10.862 5.010 -17.528 1.00 0.00 C ATOM 482 NZ LYS A 27 -11.633 5.744 -18.566 1.00 0.00 N ATOM 0 H LYS A 27 -9.263 6.291 -11.732 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.973 4.461 -13.462 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.251 5.968 -13.485 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -9.217 7.078 -14.363 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.635 5.130 -15.936 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.889 4.203 -15.136 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.564 5.993 -15.732 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -10.304 6.872 -16.576 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.902 4.698 -17.939 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -11.398 4.103 -17.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.771 5.131 -19.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.559 6.020 -18.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.109 6.596 -18.850 1.00 0.00 H new ATOM 496 N LYS A 28 -6.229 7.113 -13.051 1.00 0.00 N ATOM 497 CA LYS A 28 -5.002 7.858 -13.418 1.00 0.00 C ATOM 498 C LYS A 28 -3.909 7.830 -12.337 1.00 0.00 C ATOM 499 O LYS A 28 -2.718 7.780 -12.719 1.00 0.00 O ATOM 500 CB LYS A 28 -5.366 9.272 -13.928 1.00 0.00 C ATOM 501 CG LYS A 28 -5.890 10.256 -12.868 1.00 0.00 C ATOM 502 CD LYS A 28 -4.768 11.002 -12.124 1.00 0.00 C ATOM 503 CE LYS A 28 -5.123 11.156 -10.642 1.00 0.00 C ATOM 504 NZ LYS A 28 -4.003 11.758 -9.873 1.00 0.00 N ATOM 505 OXT LYS A 28 -4.229 7.846 -11.127 1.00 0.00 O ATOM 0 H LYS A 28 -6.590 7.381 -12.135 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.531 7.332 -14.248 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.482 9.707 -14.394 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.121 9.172 -14.708 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.544 10.983 -13.349 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.497 9.711 -12.145 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.830 10.456 -12.225 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.616 11.984 -12.572 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.011 11.780 -10.543 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.371 10.181 -10.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.277 11.848 -8.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.163 11.149 -9.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.784 12.699 -10.258 1.00 0.00 H new