USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 268 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 19 THR OG1 : rot 180:sc=0.000161 USER MOD Single : A 21 SER OG : rot 180:sc= -0.546 USER MOD Single : A 28 SER OG : rot -80:sc= -0.114 USER MOD Single : A 32 THR OG1 : rot 34:sc= 1.19 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.374 X(o=-0.37,f=-0.56) USER MOD Single : A 42 THR OG1 : rot 58:sc= 0.602 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -3.953 18.498 -1.877 1.00 0.00 N ATOM 212 CA LEU A 16 -2.598 17.985 -1.721 1.00 0.00 C ATOM 213 C LEU A 16 -2.610 16.668 -0.956 1.00 0.00 C ATOM 214 O LEU A 16 -1.929 15.715 -1.334 1.00 0.00 O ATOM 215 CB LEU A 16 -1.735 19.006 -0.977 1.00 0.00 C ATOM 216 CG LEU A 16 -1.850 20.370 -1.664 1.00 0.00 C ATOM 217 CD1 LEU A 16 -0.998 21.393 -0.911 1.00 0.00 C ATOM 218 CD2 LEU A 16 -1.354 20.259 -3.108 1.00 0.00 C ATOM 0 HA LEU A 16 -2.178 17.811 -2.712 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.057 19.082 0.062 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.695 18.679 -0.965 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.892 20.691 -1.661 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.079 22.364 -1.399 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.350 21.473 0.117 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.044 21.072 -0.914 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.436 21.230 -3.597 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.312 19.938 -3.111 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.960 19.530 -3.646 1.00 0.00 H new ATOM 230 N ILE A 17 -3.389 16.621 0.115 1.00 0.00 N ATOM 231 CA ILE A 17 -3.482 15.412 0.921 1.00 0.00 C ATOM 232 C ILE A 17 -4.202 14.312 0.151 1.00 0.00 C ATOM 233 O ILE A 17 -3.811 13.148 0.206 1.00 0.00 O ATOM 234 CB ILE A 17 -4.237 15.702 2.216 1.00 0.00 C ATOM 235 CG1 ILE A 17 -3.752 17.029 2.801 1.00 0.00 C ATOM 236 CG2 ILE A 17 -3.984 14.577 3.220 1.00 0.00 C ATOM 237 CD1 ILE A 17 -4.418 17.263 4.158 1.00 0.00 C ATOM 0 H ILE A 17 -3.961 17.399 0.444 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.472 15.078 1.157 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.305 15.765 2.007 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.668 17.014 2.914 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.990 17.847 2.121 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.524 14.786 4.144 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -4.331 13.632 2.802 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.917 14.510 3.430 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.072 18.209 4.575 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.500 17.296 4.031 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.157 16.451 4.836 1.00 0.00 H new ATOM 249 N LEU A 18 -5.258 14.690 -0.565 1.00 0.00 N ATOM 250 CA LEU A 18 -6.022 13.715 -1.339 1.00 0.00 C ATOM 251 C LEU A 18 -5.116 12.987 -2.324 1.00 0.00 C ATOM 252 O LEU A 18 -5.213 11.772 -2.484 1.00 0.00 O ATOM 253 CB LEU A 18 -7.147 14.416 -2.100 1.00 0.00 C ATOM 254 CG LEU A 18 -8.430 14.382 -1.266 1.00 0.00 C ATOM 255 CD1 LEU A 18 -9.362 15.504 -1.725 1.00 0.00 C ATOM 256 CD2 LEU A 18 -9.128 13.032 -1.454 1.00 0.00 C ATOM 0 H LEU A 18 -5.600 15.649 -0.626 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.450 12.988 -0.649 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.867 15.448 -2.314 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.312 13.925 -3.059 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.183 14.519 -0.213 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.277 15.482 -1.133 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.867 16.466 -1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.608 15.365 -2.778 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.041 13.009 -0.860 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.376 12.894 -2.506 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.464 12.231 -1.130 1.00 0.00 H new ATOM 268 N THR A 19 -4.238 13.737 -2.976 1.00 0.00 N ATOM 269 CA THR A 19 -3.319 13.151 -3.945 1.00 0.00 C ATOM 270 C THR A 19 -2.401 12.143 -3.265 1.00 0.00 C ATOM 271 O THR A 19 -2.274 11.004 -3.711 1.00 0.00 O ATOM 272 CB THR A 19 -2.479 14.253 -4.596 1.00 0.00 C ATOM 273 OG1 THR A 19 -3.319 15.347 -4.938 1.00 0.00 O ATOM 274 CG2 THR A 19 -1.808 13.710 -5.857 1.00 0.00 C ATOM 0 H THR A 19 -4.142 14.745 -2.854 1.00 0.00 H new ATOM 0 HA THR A 19 -3.901 12.637 -4.710 1.00 0.00 H new ATOM 0 HB THR A 19 -1.713 14.587 -3.896 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.782 16.054 -5.353 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.211 14.496 -6.319 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.163 12.872 -5.594 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.571 13.374 -6.559 1.00 0.00 H new ATOM 282 N LEU A 20 -1.765 12.569 -2.178 1.00 0.00 N ATOM 283 CA LEU A 20 -0.864 11.693 -1.443 1.00 0.00 C ATOM 284 C LEU A 20 -1.607 10.462 -0.938 1.00 0.00 C ATOM 285 O LEU A 20 -1.089 9.345 -0.992 1.00 0.00 O ATOM 286 CB LEU A 20 -0.257 12.445 -0.256 1.00 0.00 C ATOM 287 CG LEU A 20 1.227 12.706 -0.519 1.00 0.00 C ATOM 288 CD1 LEU A 20 1.384 13.541 -1.790 1.00 0.00 C ATOM 289 CD2 LEU A 20 1.826 13.465 0.666 1.00 0.00 C ATOM 0 H LEU A 20 -1.857 13.508 -1.790 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.069 11.374 -2.117 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.781 13.388 -0.104 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.378 11.862 0.657 1.00 0.00 H new ATOM 0 HG LEU A 20 1.746 11.756 -0.645 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.442 13.726 -1.976 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.956 13.001 -2.635 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.866 14.492 -1.667 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.884 13.652 0.481 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.306 14.415 0.790 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.716 12.870 1.572 1.00 0.00 H new ATOM 301 N SER A 21 -2.822 10.675 -0.444 1.00 0.00 N ATOM 302 CA SER A 21 -3.628 9.576 0.072 1.00 0.00 C ATOM 303 C SER A 21 -3.998 8.614 -1.049 1.00 0.00 C ATOM 304 O SER A 21 -3.809 7.406 -0.927 1.00 0.00 O ATOM 305 CB SER A 21 -4.902 10.117 0.721 1.00 0.00 C ATOM 306 OG SER A 21 -5.969 10.051 -0.215 1.00 0.00 O ATOM 0 H SER A 21 -3.267 11.591 -0.390 1.00 0.00 H new ATOM 0 HA SER A 21 -3.041 9.042 0.819 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.146 9.536 1.610 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.750 11.147 1.045 1.00 0.00 H new ATOM 0 HG SER A 21 -6.788 10.396 0.198 1.00 0.00 H new ATOM 312 N LEU A 22 -4.527 9.159 -2.137 1.00 0.00 N ATOM 313 CA LEU A 22 -4.919 8.335 -3.274 1.00 0.00 C ATOM 314 C LEU A 22 -3.766 7.442 -3.713 1.00 0.00 C ATOM 315 O LEU A 22 -3.972 6.289 -4.087 1.00 0.00 O ATOM 316 CB LEU A 22 -5.348 9.224 -4.443 1.00 0.00 C ATOM 317 CG LEU A 22 -6.874 9.330 -4.478 1.00 0.00 C ATOM 318 CD1 LEU A 22 -7.279 10.570 -5.273 1.00 0.00 C ATOM 319 CD2 LEU A 22 -7.454 8.082 -5.150 1.00 0.00 C ATOM 0 H LEU A 22 -4.694 10.158 -2.257 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.756 7.707 -2.968 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.907 10.216 -4.339 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.981 8.809 -5.382 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.258 9.409 -3.461 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.366 10.647 -5.299 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.864 11.459 -4.798 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.897 10.491 -6.291 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.541 8.155 -5.176 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.071 8.005 -6.168 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.163 7.196 -4.585 1.00 0.00 H new ATOM 331 N ILE A 23 -2.553 7.982 -3.665 1.00 0.00 N ATOM 332 CA ILE A 23 -1.375 7.221 -4.062 1.00 0.00 C ATOM 333 C ILE A 23 -1.211 5.987 -3.179 1.00 0.00 C ATOM 334 O ILE A 23 -1.219 4.857 -3.670 1.00 0.00 O ATOM 335 CB ILE A 23 -0.124 8.099 -3.952 1.00 0.00 C ATOM 336 CG1 ILE A 23 0.077 8.872 -5.258 1.00 0.00 C ATOM 337 CG2 ILE A 23 1.106 7.227 -3.673 1.00 0.00 C ATOM 338 CD1 ILE A 23 0.874 8.026 -6.256 1.00 0.00 C ATOM 0 H ILE A 23 -2.361 8.935 -3.358 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.505 6.900 -5.096 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.253 8.803 -3.130 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -0.890 9.136 -5.685 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.604 9.805 -5.059 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.991 7.859 -3.596 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.964 6.687 -2.737 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.239 6.514 -4.487 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.010 8.587 -7.181 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.848 7.784 -5.831 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.331 7.105 -6.467 1.00 0.00 H new ATOM 350 N LEU A 24 -1.036 6.215 -1.882 1.00 0.00 N ATOM 351 CA LEU A 24 -0.851 5.112 -0.948 1.00 0.00 C ATOM 352 C LEU A 24 -2.044 4.176 -0.990 1.00 0.00 C ATOM 353 O LEU A 24 -1.895 2.966 -0.846 1.00 0.00 O ATOM 354 CB LEU A 24 -0.674 5.658 0.474 1.00 0.00 C ATOM 355 CG LEU A 24 0.322 4.793 1.261 1.00 0.00 C ATOM 356 CD1 LEU A 24 -0.148 3.337 1.266 1.00 0.00 C ATOM 357 CD2 LEU A 24 1.714 4.875 0.622 1.00 0.00 C ATOM 0 H LEU A 24 -1.018 7.142 -1.458 1.00 0.00 H new ATOM 0 HA LEU A 24 0.042 4.557 -1.237 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.318 6.687 0.433 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.636 5.673 0.987 1.00 0.00 H new ATOM 0 HG LEU A 24 0.375 5.164 2.285 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.562 2.727 1.825 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.130 3.273 1.735 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.211 2.972 0.241 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.411 4.258 1.189 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.664 4.516 -0.406 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.057 5.910 0.629 1.00 0.00 H new ATOM 369 N VAL A 25 -3.222 4.743 -1.194 1.00 0.00 N ATOM 370 CA VAL A 25 -4.438 3.940 -1.254 1.00 0.00 C ATOM 371 C VAL A 25 -4.380 2.974 -2.431 1.00 0.00 C ATOM 372 O VAL A 25 -4.581 1.771 -2.267 1.00 0.00 O ATOM 373 CB VAL A 25 -5.658 4.851 -1.396 1.00 0.00 C ATOM 374 CG1 VAL A 25 -6.903 3.997 -1.641 1.00 0.00 C ATOM 375 CG2 VAL A 25 -5.839 5.659 -0.111 1.00 0.00 C ATOM 0 H VAL A 25 -3.365 5.745 -1.320 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.521 3.366 -0.331 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.512 5.530 -2.236 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.774 4.644 -1.743 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.773 3.418 -2.555 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.051 3.319 -0.800 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.708 6.309 -0.210 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.988 4.979 0.728 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.950 6.265 0.066 1.00 0.00 H new ATOM 385 N LEU A 26 -4.101 3.507 -3.616 1.00 0.00 N ATOM 386 CA LEU A 26 -4.017 2.683 -4.814 1.00 0.00 C ATOM 387 C LEU A 26 -2.925 1.629 -4.664 1.00 0.00 C ATOM 388 O LEU A 26 -3.147 0.449 -4.936 1.00 0.00 O ATOM 389 CB LEU A 26 -3.718 3.564 -6.030 1.00 0.00 C ATOM 390 CG LEU A 26 -5.021 3.892 -6.764 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.824 5.142 -7.622 1.00 0.00 C ATOM 392 CD2 LEU A 26 -5.406 2.715 -7.663 1.00 0.00 C ATOM 0 H LEU A 26 -3.930 4.501 -3.771 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.973 2.179 -4.956 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.227 4.484 -5.712 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.030 3.051 -6.702 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.813 4.072 -6.037 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.752 5.375 -8.144 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.546 5.981 -6.984 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.033 4.962 -8.350 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.334 2.946 -8.187 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.613 2.538 -8.390 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.546 1.822 -7.054 1.00 0.00 H new ATOM 404 N ILE A 27 -1.747 2.062 -4.232 1.00 0.00 N ATOM 405 CA ILE A 27 -0.629 1.142 -4.053 1.00 0.00 C ATOM 406 C ILE A 27 -0.985 0.065 -3.035 1.00 0.00 C ATOM 407 O ILE A 27 -0.860 -1.128 -3.309 1.00 0.00 O ATOM 408 CB ILE A 27 0.607 1.906 -3.579 1.00 0.00 C ATOM 409 CG1 ILE A 27 1.228 2.651 -4.763 1.00 0.00 C ATOM 410 CG2 ILE A 27 1.626 0.921 -3.004 1.00 0.00 C ATOM 411 CD1 ILE A 27 2.276 3.641 -4.251 1.00 0.00 C ATOM 0 H ILE A 27 -1.541 3.034 -4.001 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.415 0.667 -5.011 1.00 0.00 H new ATOM 0 HB ILE A 27 0.320 2.622 -2.808 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.688 1.942 -5.451 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.454 3.180 -5.320 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.508 1.466 -2.666 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.183 0.389 -2.162 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.915 0.205 -3.774 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.718 4.171 -5.094 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.802 4.357 -3.580 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.055 3.100 -3.714 1.00 0.00 H new ATOM 423 N SER A 28 -1.430 0.493 -1.858 1.00 0.00 N ATOM 424 CA SER A 28 -1.804 -0.447 -0.809 1.00 0.00 C ATOM 425 C SER A 28 -2.822 -1.457 -1.329 1.00 0.00 C ATOM 426 O SER A 28 -2.735 -2.650 -1.033 1.00 0.00 O ATOM 427 CB SER A 28 -2.396 0.308 0.381 1.00 0.00 C ATOM 428 OG SER A 28 -3.377 1.225 -0.087 1.00 0.00 O ATOM 0 H SER A 28 -1.540 1.476 -1.608 1.00 0.00 H new ATOM 0 HA SER A 28 -0.909 -0.982 -0.492 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.843 -0.393 1.085 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.610 0.840 0.917 1.00 0.00 H new ATOM 0 HG SER A 28 -2.935 2.030 -0.429 1.00 0.00 H new ATOM 434 N LEU A 29 -3.786 -0.972 -2.102 1.00 0.00 N ATOM 435 CA LEU A 29 -4.819 -1.839 -2.658 1.00 0.00 C ATOM 436 C LEU A 29 -4.199 -2.905 -3.556 1.00 0.00 C ATOM 437 O LEU A 29 -4.552 -4.081 -3.476 1.00 0.00 O ATOM 438 CB LEU A 29 -5.821 -1.008 -3.462 1.00 0.00 C ATOM 439 CG LEU A 29 -7.155 -0.949 -2.715 1.00 0.00 C ATOM 440 CD1 LEU A 29 -6.941 -0.326 -1.334 1.00 0.00 C ATOM 441 CD2 LEU A 29 -8.149 -0.096 -3.508 1.00 0.00 C ATOM 0 H LEU A 29 -3.875 0.012 -2.357 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.336 -2.332 -1.834 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.434 -0.001 -3.615 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.964 -1.448 -4.449 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.550 -1.958 -2.602 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -7.892 -0.284 -0.802 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.234 -0.932 -0.767 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.544 0.683 -1.447 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.099 -0.055 -2.975 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.753 0.913 -3.622 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.304 -0.538 -4.492 1.00 0.00 H new ATOM 453 N LEU A 30 -3.274 -2.484 -4.412 1.00 0.00 N ATOM 454 CA LEU A 30 -2.611 -3.412 -5.321 1.00 0.00 C ATOM 455 C LEU A 30 -1.749 -4.402 -4.543 1.00 0.00 C ATOM 456 O LEU A 30 -1.658 -5.575 -4.903 1.00 0.00 O ATOM 457 CB LEU A 30 -1.740 -2.637 -6.313 1.00 0.00 C ATOM 458 CG LEU A 30 -1.275 -3.576 -7.429 1.00 0.00 C ATOM 459 CD1 LEU A 30 -2.040 -3.259 -8.714 1.00 0.00 C ATOM 460 CD2 LEU A 30 0.223 -3.381 -7.666 1.00 0.00 C ATOM 0 H LEU A 30 -2.968 -1.515 -4.496 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.374 -3.967 -5.866 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.304 -1.805 -6.735 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.878 -2.210 -5.800 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.466 -4.609 -7.139 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.709 -3.927 -9.509 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.108 -3.397 -8.545 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.849 -2.226 -9.006 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.556 -4.049 -8.460 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.414 -2.348 -7.957 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.769 -3.607 -6.750 1.00 0.00 H new ATOM 472 N LEU A 31 -1.123 -3.922 -3.473 1.00 0.00 N ATOM 473 CA LEU A 31 -0.275 -4.775 -2.652 1.00 0.00 C ATOM 474 C LEU A 31 -1.083 -5.926 -2.063 1.00 0.00 C ATOM 475 O LEU A 31 -0.637 -7.073 -2.057 1.00 0.00 O ATOM 476 CB LEU A 31 0.352 -3.953 -1.526 1.00 0.00 C ATOM 477 CG LEU A 31 1.191 -4.866 -0.636 1.00 0.00 C ATOM 478 CD1 LEU A 31 2.543 -4.209 -0.353 1.00 0.00 C ATOM 479 CD2 LEU A 31 0.449 -5.098 0.681 1.00 0.00 C ATOM 0 H LEU A 31 -1.187 -2.954 -3.157 1.00 0.00 H new ATOM 0 HA LEU A 31 0.514 -5.189 -3.280 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.975 -3.161 -1.943 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.427 -3.469 -0.937 1.00 0.00 H new ATOM 0 HG LEU A 31 1.355 -5.819 -1.140 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.140 -4.863 0.283 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.068 -4.038 -1.293 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.386 -3.256 0.153 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.042 -5.750 1.323 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.289 -4.143 1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.514 -5.567 0.478 1.00 0.00 H new ATOM 491 N THR A 32 -2.277 -5.611 -1.571 1.00 0.00 N ATOM 492 CA THR A 32 -3.141 -6.627 -0.984 1.00 0.00 C ATOM 493 C THR A 32 -3.655 -7.578 -2.059 1.00 0.00 C ATOM 494 O THR A 32 -3.720 -8.788 -1.852 1.00 0.00 O ATOM 495 CB THR A 32 -4.327 -5.962 -0.279 1.00 0.00 C ATOM 496 OG1 THR A 32 -4.718 -4.805 -1.003 1.00 0.00 O ATOM 497 CG2 THR A 32 -3.921 -5.564 1.142 1.00 0.00 C ATOM 0 H THR A 32 -2.665 -4.668 -1.567 1.00 0.00 H new ATOM 0 HA THR A 32 -2.560 -7.196 -0.258 1.00 0.00 H new ATOM 0 HB THR A 32 -5.162 -6.662 -0.233 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.578 -4.956 -1.961 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.766 -5.091 1.643 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.621 -6.453 1.697 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.086 -4.864 1.099 1.00 0.00 H new ATOM 505 N VAL A 33 -4.019 -7.022 -3.209 1.00 0.00 N ATOM 506 CA VAL A 33 -4.530 -7.833 -4.310 1.00 0.00 C ATOM 507 C VAL A 33 -3.537 -8.930 -4.681 1.00 0.00 C ATOM 508 O VAL A 33 -3.919 -10.081 -4.893 1.00 0.00 O ATOM 509 CB VAL A 33 -4.798 -6.949 -5.527 1.00 0.00 C ATOM 510 CG1 VAL A 33 -5.027 -7.832 -6.756 1.00 0.00 C ATOM 511 CG2 VAL A 33 -6.044 -6.099 -5.272 1.00 0.00 C ATOM 0 H VAL A 33 -3.971 -6.022 -3.403 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.460 -8.301 -3.988 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.942 -6.298 -5.701 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.218 -7.203 -7.625 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.141 -8.441 -6.937 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.885 -8.482 -6.582 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.237 -5.467 -6.139 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -6.900 -6.751 -5.100 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.883 -5.472 -4.395 1.00 0.00 H new ATOM 521 N LEU A 34 -2.264 -8.561 -4.761 1.00 0.00 N ATOM 522 CA LEU A 34 -1.220 -9.519 -5.113 1.00 0.00 C ATOM 523 C LEU A 34 -1.114 -10.621 -4.065 1.00 0.00 C ATOM 524 O LEU A 34 -1.122 -11.807 -4.394 1.00 0.00 O ATOM 525 CB LEU A 34 0.121 -8.799 -5.205 1.00 0.00 C ATOM 526 CG LEU A 34 0.089 -7.783 -6.353 1.00 0.00 C ATOM 527 CD1 LEU A 34 1.081 -6.654 -6.071 1.00 0.00 C ATOM 528 CD2 LEU A 34 0.480 -8.469 -7.665 1.00 0.00 C ATOM 0 H LEU A 34 -1.930 -7.613 -4.589 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.478 -9.967 -6.072 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.337 -8.292 -4.265 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.921 -9.521 -5.369 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.919 -7.377 -6.436 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.055 -5.934 -6.889 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.810 -6.155 -5.140 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.086 -7.066 -5.982 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.455 -7.742 -8.477 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.486 -8.879 -7.575 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.223 -9.275 -7.878 1.00 0.00 H new ATOM 540 N ALA A 35 -1.013 -10.218 -2.803 1.00 0.00 N ATOM 541 CA ALA A 35 -0.904 -11.183 -1.716 1.00 0.00 C ATOM 542 C ALA A 35 -2.115 -12.100 -1.710 1.00 0.00 C ATOM 543 O ALA A 35 -2.017 -13.274 -1.353 1.00 0.00 O ATOM 544 CB ALA A 35 -0.806 -10.457 -0.373 1.00 0.00 C ATOM 0 H ALA A 35 -1.004 -9.241 -2.510 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.003 -11.777 -1.868 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.725 -11.189 0.431 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.075 -9.815 -0.370 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.698 -9.849 -0.222 1.00 0.00 H new ATOM 550 N LEU A 36 -3.255 -11.549 -2.108 1.00 0.00 N ATOM 551 CA LEU A 36 -4.494 -12.323 -2.142 1.00 0.00 C ATOM 552 C LEU A 36 -4.419 -13.404 -3.214 1.00 0.00 C ATOM 553 O LEU A 36 -4.658 -14.580 -2.941 1.00 0.00 O ATOM 554 CB LEU A 36 -5.688 -11.409 -2.427 1.00 0.00 C ATOM 555 CG LEU A 36 -6.759 -11.613 -1.352 1.00 0.00 C ATOM 556 CD1 LEU A 36 -7.946 -10.686 -1.627 1.00 0.00 C ATOM 557 CD2 LEU A 36 -7.238 -13.067 -1.372 1.00 0.00 C ATOM 0 H LEU A 36 -3.350 -10.579 -2.409 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.626 -12.793 -1.167 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.366 -10.368 -2.441 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.100 -11.629 -3.412 1.00 0.00 H new ATOM 0 HG LEU A 36 -6.335 -11.383 -0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -8.707 -10.833 -0.861 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.610 -9.649 -1.611 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.367 -10.915 -2.606 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -8.000 -13.210 -0.606 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -7.659 -13.298 -2.350 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.396 -13.730 -1.174 1.00 0.00 H new ATOM 569 N LEU A 37 -4.086 -12.999 -4.434 1.00 0.00 N ATOM 570 CA LEU A 37 -3.984 -13.943 -5.539 1.00 0.00 C ATOM 571 C LEU A 37 -2.935 -15.005 -5.234 1.00 0.00 C ATOM 572 O LEU A 37 -3.134 -16.188 -5.508 1.00 0.00 O ATOM 573 CB LEU A 37 -3.610 -13.203 -6.826 1.00 0.00 C ATOM 574 CG LEU A 37 -4.859 -12.989 -7.684 1.00 0.00 C ATOM 575 CD1 LEU A 37 -5.877 -12.148 -6.910 1.00 0.00 C ATOM 576 CD2 LEU A 37 -4.476 -12.256 -8.973 1.00 0.00 C ATOM 0 H LEU A 37 -3.883 -12.030 -4.682 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.950 -14.429 -5.671 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.155 -12.242 -6.585 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.869 -13.776 -7.383 1.00 0.00 H new ATOM 0 HG LEU A 37 -5.296 -13.957 -7.929 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -6.765 -11.997 -7.523 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -6.154 -12.666 -5.992 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -5.438 -11.181 -6.663 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -5.366 -12.104 -9.583 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.037 -11.290 -8.725 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.752 -12.852 -9.529 1.00 0.00 H new ATOM 588 N SER A 38 -1.814 -14.573 -4.665 1.00 0.00 N ATOM 589 CA SER A 38 -0.738 -15.499 -4.329 1.00 0.00 C ATOM 590 C SER A 38 -1.225 -16.555 -3.342 1.00 0.00 C ATOM 591 O SER A 38 -0.985 -17.748 -3.527 1.00 0.00 O ATOM 592 CB SER A 38 0.437 -14.734 -3.720 1.00 0.00 C ATOM 593 OG SER A 38 1.425 -14.519 -4.718 1.00 0.00 O ATOM 0 H SER A 38 -1.628 -13.598 -4.429 1.00 0.00 H new ATOM 0 HA SER A 38 -0.415 -15.996 -5.244 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.096 -13.780 -3.318 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.860 -15.297 -2.888 1.00 0.00 H new ATOM 0 HG SER A 38 2.179 -14.027 -4.331 1.00 0.00 H new ATOM 599 N HIS A 39 -1.909 -16.110 -2.292 1.00 0.00 N ATOM 600 CA HIS A 39 -2.422 -17.027 -1.282 1.00 0.00 C ATOM 601 C HIS A 39 -3.343 -18.063 -1.919 1.00 0.00 C ATOM 602 O HIS A 39 -3.311 -19.240 -1.562 1.00 0.00 O ATOM 603 CB HIS A 39 -3.188 -16.246 -0.211 1.00 0.00 C ATOM 604 CG HIS A 39 -2.213 -15.546 0.696 1.00 0.00 C ATOM 605 ND1 HIS A 39 -0.939 -16.040 0.934 1.00 0.00 N ATOM 606 CD2 HIS A 39 -2.309 -14.389 1.430 1.00 0.00 C ATOM 607 CE1 HIS A 39 -0.326 -15.191 1.781 1.00 0.00 C ATOM 608 NE2 HIS A 39 -1.118 -14.167 2.113 1.00 0.00 N ATOM 0 H HIS A 39 -2.119 -15.127 -2.120 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.579 -17.543 -0.822 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.850 -15.519 -0.681 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.817 -16.923 0.367 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.178 -13.749 1.471 1.00 0.00 H new ATOM 0 HE1 HIS A 39 0.682 -15.322 2.147 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -0.896 -13.389 2.734 1.00 0.00 H new ATOM 616 N ARG A 40 -4.159 -17.615 -2.867 1.00 0.00 N ATOM 617 CA ARG A 40 -5.084 -18.514 -3.549 1.00 0.00 C ATOM 618 C ARG A 40 -4.323 -19.511 -4.417 1.00 0.00 C ATOM 619 O ARG A 40 -4.655 -20.697 -4.454 1.00 0.00 O ATOM 620 CB ARG A 40 -6.046 -17.708 -4.424 1.00 0.00 C ATOM 621 CG ARG A 40 -7.338 -17.439 -3.649 1.00 0.00 C ATOM 622 CD ARG A 40 -8.204 -16.441 -4.422 1.00 0.00 C ATOM 623 NE ARG A 40 -7.674 -16.241 -5.768 1.00 0.00 N ATOM 624 CZ ARG A 40 -8.000 -15.172 -6.485 1.00 0.00 C ATOM 625 NH1 ARG A 40 -8.810 -14.276 -5.991 1.00 0.00 N ATOM 626 NH2 ARG A 40 -7.509 -15.017 -7.684 1.00 0.00 N ATOM 0 H ARG A 40 -4.200 -16.645 -3.179 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.649 -19.062 -2.795 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.584 -16.766 -4.719 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.266 -18.256 -5.340 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.884 -18.370 -3.499 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.105 -17.044 -2.660 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -9.229 -16.807 -4.479 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.235 -15.489 -3.891 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.041 -16.936 -6.165 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.193 -14.397 -5.053 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.060 -13.455 -6.542 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.875 -15.717 -8.070 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.759 -14.196 -8.235 1.00 0.00 H new ATOM 640 N ARG A 41 -3.302 -19.026 -5.115 1.00 0.00 N ATOM 641 CA ARG A 41 -2.503 -19.884 -5.981 1.00 0.00 C ATOM 642 C ARG A 41 -1.819 -20.976 -5.165 1.00 0.00 C ATOM 643 O ARG A 41 -1.725 -22.125 -5.601 1.00 0.00 O ATOM 644 CB ARG A 41 -1.446 -19.052 -6.712 1.00 0.00 C ATOM 645 CG ARG A 41 -1.715 -19.078 -8.220 1.00 0.00 C ATOM 646 CD ARG A 41 -3.044 -18.380 -8.518 1.00 0.00 C ATOM 647 NE ARG A 41 -3.926 -19.271 -9.265 1.00 0.00 N ATOM 648 CZ ARG A 41 -5.247 -19.136 -9.212 1.00 0.00 C ATOM 649 NH1 ARG A 41 -5.778 -18.198 -8.476 1.00 0.00 N ATOM 650 NH2 ARG A 41 -6.013 -19.943 -9.894 1.00 0.00 N ATOM 0 H ARG A 41 -3.010 -18.049 -5.098 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.165 -20.350 -6.711 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.463 -18.025 -6.348 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.452 -19.447 -6.504 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.904 -18.581 -8.753 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -1.746 -20.108 -8.576 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -3.523 -18.081 -7.586 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.865 -17.470 -9.091 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.521 -20.011 -9.838 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.179 -17.569 -7.942 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.792 -18.094 -8.435 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.598 -20.677 -10.468 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -7.027 -19.840 -9.853 1.00 0.00 H new ATOM 664 N THR A 42 -1.342 -20.612 -3.980 1.00 0.00 N ATOM 665 CA THR A 42 -0.670 -21.570 -3.111 1.00 0.00 C ATOM 666 C THR A 42 -1.630 -22.676 -2.690 1.00 0.00 C ATOM 667 O THR A 42 -1.287 -23.857 -2.729 1.00 0.00 O ATOM 668 CB THR A 42 -0.130 -20.859 -1.869 1.00 0.00 C ATOM 669 OG1 THR A 42 -0.964 -19.752 -1.559 1.00 0.00 O ATOM 670 CG2 THR A 42 1.294 -20.369 -2.139 1.00 0.00 C ATOM 0 H THR A 42 -1.407 -19.667 -3.601 1.00 0.00 H new ATOM 0 HA THR A 42 0.158 -22.015 -3.663 1.00 0.00 H new ATOM 0 HB THR A 42 -0.120 -21.552 -1.028 1.00 0.00 H new ATOM 0 HG1 THR A 42 -1.882 -20.064 -1.416 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.678 -19.862 -1.254 1.00 0.00 H new ATOM 0 HG22 THR A 42 1.933 -21.220 -2.376 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.287 -19.675 -2.980 1.00 0.00 H new ATOM 678 N LEU A 43 -2.834 -22.285 -2.286 1.00 0.00 N ATOM 679 CA LEU A 43 -3.834 -23.254 -1.857 1.00 0.00 C ATOM 680 C LEU A 43 -4.129 -24.250 -2.976 1.00 0.00 C ATOM 681 O LEU A 43 -4.269 -25.448 -2.736 1.00 0.00 O ATOM 682 CB LEU A 43 -5.124 -22.533 -1.458 1.00 0.00 C ATOM 683 CG LEU A 43 -5.460 -22.847 0.003 1.00 0.00 C ATOM 684 CD1 LEU A 43 -6.719 -22.081 0.418 1.00 0.00 C ATOM 685 CD2 LEU A 43 -5.710 -24.348 0.162 1.00 0.00 C ATOM 0 H LEU A 43 -3.139 -21.312 -2.247 1.00 0.00 H new ATOM 0 HA LEU A 43 -3.442 -23.797 -0.997 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.007 -21.458 -1.591 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.943 -22.847 -2.105 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.624 -22.546 0.634 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.956 -22.306 1.458 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.546 -21.010 0.309 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -7.553 -22.380 -0.217 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.949 -24.569 1.202 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.544 -24.647 -0.473 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.816 -24.899 -0.130 1.00 0.00 H new