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 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 76:sc= 0.577 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 THR OG1 : rot 15:sc= -0.875 USER MOD ----------------------------------------------------------------- ATOM 211 N LEU A 16 -4.023 18.463 -2.085 1.00 0.00 N ATOM 212 CA LEU A 16 -2.717 17.829 -1.970 1.00 0.00 C ATOM 213 C LEU A 16 -2.803 16.588 -1.093 1.00 0.00 C ATOM 214 O LEU A 16 -2.130 15.589 -1.346 1.00 0.00 O ATOM 215 CB LEU A 16 -1.710 18.815 -1.374 1.00 0.00 C ATOM 216 CG LEU A 16 -1.479 19.969 -2.359 1.00 0.00 C ATOM 217 CD1 LEU A 16 -1.054 21.222 -1.590 1.00 0.00 C ATOM 218 CD2 LEU A 16 -0.379 19.592 -3.358 1.00 0.00 C ATOM 0 HA LEU A 16 -2.386 17.532 -2.965 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.082 19.202 -0.425 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.768 18.308 -1.165 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.405 20.165 -2.899 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.890 22.041 -2.291 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.837 21.499 -0.885 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.131 21.020 -1.046 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.221 20.416 -4.054 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.547 19.389 -2.820 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.680 18.703 -3.912 1.00 0.00 H new ATOM 230 N ILE A 17 -3.640 16.658 -0.062 1.00 0.00 N ATOM 231 CA ILE A 17 -3.812 15.535 0.848 1.00 0.00 C ATOM 232 C ILE A 17 -4.514 14.380 0.144 1.00 0.00 C ATOM 233 O ILE A 17 -4.220 13.213 0.401 1.00 0.00 O ATOM 234 CB ILE A 17 -4.630 15.971 2.067 1.00 0.00 C ATOM 235 CG1 ILE A 17 -3.771 16.867 2.964 1.00 0.00 C ATOM 236 CG2 ILE A 17 -5.070 14.738 2.856 1.00 0.00 C ATOM 237 CD1 ILE A 17 -4.651 17.934 3.618 1.00 0.00 C ATOM 0 H ILE A 17 -4.206 17.477 0.162 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.828 15.200 1.175 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.509 16.522 1.734 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.279 16.267 3.730 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -2.985 17.340 2.376 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.652 15.050 3.723 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.681 14.098 2.220 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.191 14.186 3.188 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.038 18.570 4.256 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.122 18.541 2.845 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.421 17.452 4.220 1.00 0.00 H new ATOM 249 N LEU A 18 -5.441 14.715 -0.745 1.00 0.00 N ATOM 250 CA LEU A 18 -6.178 13.696 -1.481 1.00 0.00 C ATOM 251 C LEU A 18 -5.245 12.909 -2.391 1.00 0.00 C ATOM 252 O LEU A 18 -5.354 11.689 -2.498 1.00 0.00 O ATOM 253 CB LEU A 18 -7.277 14.348 -2.322 1.00 0.00 C ATOM 254 CG LEU A 18 -8.575 14.413 -1.511 1.00 0.00 C ATOM 255 CD1 LEU A 18 -9.494 15.482 -2.108 1.00 0.00 C ATOM 256 CD2 LEU A 18 -9.285 13.054 -1.556 1.00 0.00 C ATOM 0 H LEU A 18 -5.699 15.675 -0.972 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.627 13.013 -0.760 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.973 15.351 -2.621 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.436 13.777 -3.237 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.340 14.664 -0.477 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.418 15.530 -1.532 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.995 16.451 -2.075 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.724 15.228 -3.143 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.207 13.106 -0.978 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.519 12.800 -2.590 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.634 12.289 -1.133 1.00 0.00 H new ATOM 268 N THR A 19 -4.329 13.614 -3.043 1.00 0.00 N ATOM 269 CA THR A 19 -3.383 12.970 -3.942 1.00 0.00 C ATOM 270 C THR A 19 -2.504 11.984 -3.178 1.00 0.00 C ATOM 271 O THR A 19 -2.320 10.844 -3.604 1.00 0.00 O ATOM 272 CB THR A 19 -2.505 14.027 -4.619 1.00 0.00 C ATOM 273 OG1 THR A 19 -3.250 14.674 -5.640 1.00 0.00 O ATOM 274 CG2 THR A 19 -1.273 13.359 -5.231 1.00 0.00 C ATOM 0 H THR A 19 -4.222 14.625 -2.966 1.00 0.00 H new ATOM 0 HA THR A 19 -3.943 12.424 -4.701 1.00 0.00 H new ATOM 0 HB THR A 19 -2.186 14.761 -3.879 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.691 15.352 -6.073 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.651 14.114 -5.712 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.701 12.863 -4.447 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.588 12.623 -5.971 1.00 0.00 H new ATOM 282 N LEU A 20 -1.967 12.425 -2.047 1.00 0.00 N ATOM 283 CA LEU A 20 -1.115 11.567 -1.237 1.00 0.00 C ATOM 284 C LEU A 20 -1.901 10.364 -0.732 1.00 0.00 C ATOM 285 O LEU A 20 -1.370 9.257 -0.641 1.00 0.00 O ATOM 286 CB LEU A 20 -0.550 12.353 -0.054 1.00 0.00 C ATOM 287 CG LEU A 20 0.503 13.344 -0.557 1.00 0.00 C ATOM 288 CD1 LEU A 20 0.521 14.577 0.348 1.00 0.00 C ATOM 289 CD2 LEU A 20 1.883 12.679 -0.533 1.00 0.00 C ATOM 0 H LEU A 20 -2.105 13.364 -1.673 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.290 11.213 -1.856 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.351 12.886 0.458 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.106 11.671 0.671 1.00 0.00 H new ATOM 0 HG LEU A 20 0.258 13.644 -1.576 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.271 15.281 -0.012 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.460 15.053 0.334 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.764 14.277 1.367 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.633 13.384 -0.891 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.125 12.379 0.487 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.875 11.800 -1.178 1.00 0.00 H new ATOM 301 N SER A 21 -3.171 10.589 -0.408 1.00 0.00 N ATOM 302 CA SER A 21 -4.024 9.514 0.082 1.00 0.00 C ATOM 303 C SER A 21 -4.333 8.527 -1.038 1.00 0.00 C ATOM 304 O SER A 21 -4.113 7.324 -0.898 1.00 0.00 O ATOM 305 CB SER A 21 -5.331 10.090 0.628 1.00 0.00 C ATOM 306 OG SER A 21 -6.312 9.062 0.681 1.00 0.00 O ATOM 0 H SER A 21 -3.628 11.498 -0.475 1.00 0.00 H new ATOM 0 HA SER A 21 -3.496 8.992 0.880 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.171 10.507 1.622 1.00 0.00 H new ATOM 0 HB3 SER A 21 -5.676 10.905 -0.008 1.00 0.00 H new ATOM 0 HG SER A 21 -7.151 9.428 1.032 1.00 0.00 H new ATOM 312 N LEU A 22 -4.840 9.048 -2.151 1.00 0.00 N ATOM 313 CA LEU A 22 -5.175 8.200 -3.289 1.00 0.00 C ATOM 314 C LEU A 22 -3.971 7.368 -3.711 1.00 0.00 C ATOM 315 O LEU A 22 -4.119 6.229 -4.151 1.00 0.00 O ATOM 316 CB LEU A 22 -5.638 9.055 -4.472 1.00 0.00 C ATOM 317 CG LEU A 22 -7.108 8.758 -4.783 1.00 0.00 C ATOM 318 CD1 LEU A 22 -7.991 9.214 -3.617 1.00 0.00 C ATOM 319 CD2 LEU A 22 -7.518 9.505 -6.054 1.00 0.00 C ATOM 0 H LEU A 22 -5.026 10.041 -2.289 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.982 7.533 -2.986 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.512 10.112 -4.239 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -5.022 8.846 -5.347 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.234 7.685 -4.929 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.035 8.999 -3.846 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.701 8.682 -2.711 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.866 10.286 -3.464 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.564 9.295 -6.278 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.387 10.577 -5.905 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.896 9.176 -6.886 1.00 0.00 H new ATOM 331 N ILE A 23 -2.781 7.943 -3.578 1.00 0.00 N ATOM 332 CA ILE A 23 -1.562 7.239 -3.955 1.00 0.00 C ATOM 333 C ILE A 23 -1.353 6.011 -3.075 1.00 0.00 C ATOM 334 O ILE A 23 -1.331 4.881 -3.565 1.00 0.00 O ATOM 335 CB ILE A 23 -0.361 8.182 -3.819 1.00 0.00 C ATOM 336 CG1 ILE A 23 -0.200 8.990 -5.106 1.00 0.00 C ATOM 337 CG2 ILE A 23 0.914 7.373 -3.567 1.00 0.00 C ATOM 338 CD1 ILE A 23 0.716 10.187 -4.848 1.00 0.00 C ATOM 0 H ILE A 23 -2.635 8.885 -3.216 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.656 6.911 -4.990 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.531 8.856 -2.979 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.219 8.362 -5.892 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.174 9.333 -5.456 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.762 8.051 -3.472 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.804 6.798 -2.648 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.085 6.693 -4.402 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.830 10.763 -5.767 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.279 10.820 -4.075 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.693 9.833 -4.518 1.00 0.00 H new ATOM 350 N LEU A 24 -1.192 6.237 -1.775 1.00 0.00 N ATOM 351 CA LEU A 24 -0.979 5.140 -0.844 1.00 0.00 C ATOM 352 C LEU A 24 -2.111 4.136 -0.948 1.00 0.00 C ATOM 353 O LEU A 24 -1.922 2.948 -0.697 1.00 0.00 O ATOM 354 CB LEU A 24 -0.899 5.680 0.585 1.00 0.00 C ATOM 355 CG LEU A 24 0.541 6.106 0.901 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.552 7.120 2.052 1.00 0.00 C ATOM 357 CD2 LEU A 24 1.362 4.879 1.310 1.00 0.00 C ATOM 0 H LEU A 24 -1.205 7.163 -1.347 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.042 4.644 -1.095 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.573 6.529 0.701 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.225 4.916 1.291 1.00 0.00 H new ATOM 0 HG LEU A 24 0.974 6.564 0.012 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.579 7.415 2.267 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.026 7.999 1.768 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.111 6.667 2.940 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.384 5.183 1.534 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.917 4.422 2.194 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.369 4.157 0.493 1.00 0.00 H new ATOM 369 N VAL A 25 -3.285 4.621 -1.321 1.00 0.00 N ATOM 370 CA VAL A 25 -4.447 3.752 -1.452 1.00 0.00 C ATOM 371 C VAL A 25 -4.302 2.841 -2.665 1.00 0.00 C ATOM 372 O VAL A 25 -4.422 1.623 -2.548 1.00 0.00 O ATOM 373 CB VAL A 25 -5.715 4.594 -1.601 1.00 0.00 C ATOM 374 CG1 VAL A 25 -6.871 3.701 -2.053 1.00 0.00 C ATOM 375 CG2 VAL A 25 -6.062 5.238 -0.259 1.00 0.00 C ATOM 0 H VAL A 25 -3.459 5.603 -1.537 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.518 3.138 -0.554 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.547 5.374 -2.344 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.775 4.301 -2.159 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.624 3.244 -3.011 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.039 2.920 -1.311 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.966 5.838 -0.366 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.229 4.460 0.486 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.239 5.876 0.062 1.00 0.00 H new ATOM 385 N LEU A 26 -4.041 3.440 -3.822 1.00 0.00 N ATOM 386 CA LEU A 26 -3.883 2.675 -5.054 1.00 0.00 C ATOM 387 C LEU A 26 -2.803 1.612 -4.891 1.00 0.00 C ATOM 388 O LEU A 26 -2.948 0.489 -5.368 1.00 0.00 O ATOM 389 CB LEU A 26 -3.511 3.610 -6.205 1.00 0.00 C ATOM 390 CG LEU A 26 -4.713 3.781 -7.135 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.429 4.899 -8.139 1.00 0.00 C ATOM 392 CD2 LEU A 26 -4.974 2.473 -7.888 1.00 0.00 C ATOM 0 H LEU A 26 -3.935 4.448 -3.933 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.830 2.183 -5.277 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.200 4.579 -5.814 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.665 3.203 -6.759 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.591 4.038 -6.543 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.286 5.020 -8.801 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.249 5.832 -7.604 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.548 4.644 -8.728 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.831 2.599 -8.550 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.096 2.211 -8.478 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.181 1.677 -7.173 1.00 0.00 H new ATOM 404 N ILE A 27 -1.723 1.977 -4.210 1.00 0.00 N ATOM 405 CA ILE A 27 -0.621 1.046 -3.988 1.00 0.00 C ATOM 406 C ILE A 27 -0.995 0.009 -2.937 1.00 0.00 C ATOM 407 O ILE A 27 -0.843 -1.192 -3.159 1.00 0.00 O ATOM 408 CB ILE A 27 0.622 1.811 -3.533 1.00 0.00 C ATOM 409 CG1 ILE A 27 1.189 2.606 -4.713 1.00 0.00 C ATOM 410 CG2 ILE A 27 1.676 0.822 -3.033 1.00 0.00 C ATOM 411 CD1 ILE A 27 2.141 3.686 -4.196 1.00 0.00 C ATOM 0 H ILE A 27 -1.586 2.903 -3.805 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.410 0.532 -4.926 1.00 0.00 H new ATOM 0 HB ILE A 27 0.354 2.494 -2.727 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.716 1.938 -5.394 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.378 3.063 -5.279 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.562 1.368 -2.709 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.273 0.254 -2.195 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.945 0.139 -3.839 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.543 4.250 -5.038 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.600 4.361 -3.532 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.959 3.218 -3.649 1.00 0.00 H new ATOM 423 N SER A 28 -1.479 0.477 -1.792 1.00 0.00 N ATOM 424 CA SER A 28 -1.866 -0.427 -0.715 1.00 0.00 C ATOM 425 C SER A 28 -2.831 -1.489 -1.225 1.00 0.00 C ATOM 426 O SER A 28 -2.745 -2.655 -0.844 1.00 0.00 O ATOM 427 CB SER A 28 -2.523 0.361 0.416 1.00 0.00 C ATOM 428 OG SER A 28 -2.914 -0.535 1.447 1.00 0.00 O ATOM 0 H SER A 28 -1.612 1.467 -1.586 1.00 0.00 H new ATOM 0 HA SER A 28 -0.969 -0.920 -0.341 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.829 1.104 0.808 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.391 0.903 0.041 1.00 0.00 H new ATOM 0 HG SER A 28 -3.335 -0.032 2.175 1.00 0.00 H new ATOM 434 N LEU A 29 -3.748 -1.074 -2.089 1.00 0.00 N ATOM 435 CA LEU A 29 -4.733 -1.997 -2.642 1.00 0.00 C ATOM 436 C LEU A 29 -4.058 -3.045 -3.517 1.00 0.00 C ATOM 437 O LEU A 29 -4.312 -4.241 -3.376 1.00 0.00 O ATOM 438 CB LEU A 29 -5.768 -1.225 -3.471 1.00 0.00 C ATOM 439 CG LEU A 29 -7.126 -1.237 -2.759 1.00 0.00 C ATOM 440 CD1 LEU A 29 -7.656 -2.673 -2.667 1.00 0.00 C ATOM 441 CD2 LEU A 29 -6.969 -0.655 -1.351 1.00 0.00 C ATOM 0 H LEU A 29 -3.831 -0.113 -2.421 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.232 -2.501 -1.814 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.435 -0.198 -3.618 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.863 -1.674 -4.460 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.834 -0.633 -3.326 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.621 -2.673 -2.160 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.773 -3.083 -3.670 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.951 -3.286 -2.105 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -7.934 -0.663 -0.844 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.257 -1.257 -0.786 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -6.604 0.370 -1.420 1.00 0.00 H new ATOM 453 N LEU A 30 -3.199 -2.595 -4.420 1.00 0.00 N ATOM 454 CA LEU A 30 -2.502 -3.512 -5.309 1.00 0.00 C ATOM 455 C LEU A 30 -1.619 -4.465 -4.511 1.00 0.00 C ATOM 456 O LEU A 30 -1.531 -5.653 -4.824 1.00 0.00 O ATOM 457 CB LEU A 30 -1.645 -2.722 -6.297 1.00 0.00 C ATOM 458 CG LEU A 30 -1.161 -3.650 -7.413 1.00 0.00 C ATOM 459 CD1 LEU A 30 -1.900 -3.324 -8.714 1.00 0.00 C ATOM 460 CD2 LEU A 30 0.342 -3.455 -7.620 1.00 0.00 C ATOM 0 H LEU A 30 -2.970 -1.610 -4.556 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.242 -4.097 -5.855 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.223 -1.900 -6.719 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.792 -2.280 -5.782 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.362 -4.684 -7.134 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.552 -3.987 -9.506 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.971 -3.463 -8.569 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.703 -2.289 -8.995 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.689 -4.116 -8.415 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.540 -2.419 -7.897 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.870 -3.691 -6.696 1.00 0.00 H new ATOM 472 N LEU A 31 -0.964 -3.939 -3.479 1.00 0.00 N ATOM 473 CA LEU A 31 -0.089 -4.754 -2.649 1.00 0.00 C ATOM 474 C LEU A 31 -0.869 -5.896 -2.009 1.00 0.00 C ATOM 475 O LEU A 31 -0.402 -7.033 -1.970 1.00 0.00 O ATOM 476 CB LEU A 31 0.542 -3.886 -1.560 1.00 0.00 C ATOM 477 CG LEU A 31 1.409 -4.756 -0.649 1.00 0.00 C ATOM 478 CD1 LEU A 31 2.771 -4.090 -0.440 1.00 0.00 C ATOM 479 CD2 LEU A 31 0.710 -4.921 0.700 1.00 0.00 C ATOM 0 H LEU A 31 -1.023 -2.959 -3.201 1.00 0.00 H new ATOM 0 HA LEU A 31 0.694 -5.177 -3.278 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.147 -3.100 -2.012 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.236 -3.394 -0.977 1.00 0.00 H new ATOM 0 HG LEU A 31 1.555 -5.733 -1.111 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.385 -4.714 0.210 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.268 -3.969 -1.402 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.631 -3.113 0.022 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.323 -5.541 1.354 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.566 -3.942 1.157 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.259 -5.398 0.552 1.00 0.00 H new ATOM 491 N THR A 32 -2.056 -5.585 -1.503 1.00 0.00 N ATOM 492 CA THR A 32 -2.886 -6.597 -0.863 1.00 0.00 C ATOM 493 C THR A 32 -3.408 -7.589 -1.895 1.00 0.00 C ATOM 494 O THR A 32 -3.444 -8.795 -1.650 1.00 0.00 O ATOM 495 CB THR A 32 -4.063 -5.929 -0.146 1.00 0.00 C ATOM 496 OG1 THR A 32 -3.569 -4.978 0.785 1.00 0.00 O ATOM 497 CG2 THR A 32 -4.891 -6.986 0.592 1.00 0.00 C ATOM 0 H THR A 32 -2.462 -4.650 -1.523 1.00 0.00 H new ATOM 0 HA THR A 32 -2.279 -7.135 -0.135 1.00 0.00 H new ATOM 0 HB THR A 32 -4.695 -5.429 -0.880 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.274 -4.175 0.307 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.727 -6.504 1.100 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.272 -7.714 -0.124 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.264 -7.492 1.326 1.00 0.00 H new ATOM 505 N VAL A 33 -3.813 -7.076 -3.051 1.00 0.00 N ATOM 506 CA VAL A 33 -4.334 -7.929 -4.113 1.00 0.00 C ATOM 507 C VAL A 33 -3.310 -8.992 -4.496 1.00 0.00 C ATOM 508 O VAL A 33 -3.654 -10.154 -4.704 1.00 0.00 O ATOM 509 CB VAL A 33 -4.678 -7.085 -5.341 1.00 0.00 C ATOM 510 CG1 VAL A 33 -4.814 -7.994 -6.564 1.00 0.00 C ATOM 511 CG2 VAL A 33 -5.999 -6.353 -5.101 1.00 0.00 C ATOM 0 H VAL A 33 -3.791 -6.081 -3.276 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.235 -8.422 -3.748 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.885 -6.358 -5.516 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.059 -7.392 -7.439 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -3.873 -8.517 -6.735 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.607 -8.722 -6.390 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.245 -5.751 -5.976 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -6.792 -7.081 -4.926 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.903 -5.705 -4.230 1.00 0.00 H new ATOM 521 N LEU A 34 -2.050 -8.588 -4.590 1.00 0.00 N ATOM 522 CA LEU A 34 -0.988 -9.516 -4.953 1.00 0.00 C ATOM 523 C LEU A 34 -0.797 -10.580 -3.878 1.00 0.00 C ATOM 524 O LEU A 34 -0.772 -11.774 -4.170 1.00 0.00 O ATOM 525 CB LEU A 34 0.314 -8.752 -5.118 1.00 0.00 C ATOM 526 CG LEU A 34 0.223 -7.831 -6.345 1.00 0.00 C ATOM 527 CD1 LEU A 34 1.184 -6.649 -6.182 1.00 0.00 C ATOM 528 CD2 LEU A 34 0.594 -8.605 -7.619 1.00 0.00 C ATOM 0 H LEU A 34 -1.740 -7.631 -4.421 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.268 -10.004 -5.886 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.517 -8.163 -4.224 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.144 -9.449 -5.236 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.800 -7.465 -6.428 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.114 -6.000 -7.055 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.918 -6.084 -5.288 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.204 -7.020 -6.086 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.526 -7.941 -8.481 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.613 -8.982 -7.532 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.093 -9.441 -7.750 1.00 0.00 H new ATOM 540 N ALA A 35 -0.656 -10.135 -2.632 1.00 0.00 N ATOM 541 CA ALA A 35 -0.462 -11.060 -1.524 1.00 0.00 C ATOM 542 C ALA A 35 -1.618 -12.046 -1.462 1.00 0.00 C ATOM 543 O ALA A 35 -1.442 -13.211 -1.109 1.00 0.00 O ATOM 544 CB ALA A 35 -0.373 -10.287 -0.205 1.00 0.00 C ATOM 0 H ALA A 35 -0.672 -9.150 -2.368 1.00 0.00 H new ATOM 0 HA ALA A 35 0.468 -11.607 -1.681 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.228 -10.987 0.618 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.468 -9.595 -0.245 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.296 -9.728 -0.048 1.00 0.00 H new ATOM 550 N LEU A 36 -2.801 -11.565 -1.814 1.00 0.00 N ATOM 551 CA LEU A 36 -3.989 -12.416 -1.796 1.00 0.00 C ATOM 552 C LEU A 36 -3.959 -13.411 -2.951 1.00 0.00 C ATOM 553 O LEU A 36 -4.259 -14.593 -2.777 1.00 0.00 O ATOM 554 CB LEU A 36 -5.260 -11.562 -1.873 1.00 0.00 C ATOM 555 CG LEU A 36 -5.891 -11.439 -0.476 1.00 0.00 C ATOM 556 CD1 LEU A 36 -6.413 -12.804 0.003 1.00 0.00 C ATOM 557 CD2 LEU A 36 -4.835 -10.928 0.508 1.00 0.00 C ATOM 0 H LEU A 36 -2.967 -10.604 -2.112 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.993 -12.972 -0.859 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.021 -10.572 -2.262 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.971 -12.014 -2.565 1.00 0.00 H new ATOM 0 HG LEU A 36 -6.727 -10.742 -0.526 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.856 -12.697 0.993 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.167 -13.170 -0.694 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.587 -13.513 0.050 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.276 -10.838 1.501 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.001 -11.629 0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.475 -9.952 0.181 1.00 0.00 H new ATOM 569 N LEU A 37 -3.594 -12.924 -4.128 1.00 0.00 N ATOM 570 CA LEU A 37 -3.526 -13.776 -5.305 1.00 0.00 C ATOM 571 C LEU A 37 -2.451 -14.841 -5.133 1.00 0.00 C ATOM 572 O LEU A 37 -2.656 -16.005 -5.482 1.00 0.00 O ATOM 573 CB LEU A 37 -3.216 -12.925 -6.538 1.00 0.00 C ATOM 574 CG LEU A 37 -4.064 -13.401 -7.721 1.00 0.00 C ATOM 575 CD1 LEU A 37 -3.750 -12.552 -8.954 1.00 0.00 C ATOM 576 CD2 LEU A 37 -3.745 -14.869 -8.019 1.00 0.00 C ATOM 0 H LEU A 37 -3.342 -11.949 -4.293 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.489 -14.271 -5.435 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.423 -11.876 -6.329 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.157 -12.998 -6.785 1.00 0.00 H new ATOM 0 HG LEU A 37 -5.120 -13.300 -7.472 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.355 -12.893 -9.794 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.977 -11.507 -8.744 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.694 -12.650 -9.204 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.348 -15.209 -8.861 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.688 -14.969 -8.266 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.971 -15.476 -7.142 1.00 0.00 H new ATOM 588 N SER A 38 -1.307 -14.439 -4.592 1.00 0.00 N ATOM 589 CA SER A 38 -0.207 -15.368 -4.375 1.00 0.00 C ATOM 590 C SER A 38 -0.641 -16.496 -3.444 1.00 0.00 C ATOM 591 O SER A 38 -0.359 -17.667 -3.701 1.00 0.00 O ATOM 592 CB SER A 38 0.990 -14.632 -3.770 1.00 0.00 C ATOM 593 OG SER A 38 1.967 -15.579 -3.358 1.00 0.00 O ATOM 0 H SER A 38 -1.118 -13.481 -4.297 1.00 0.00 H new ATOM 0 HA SER A 38 0.082 -15.794 -5.336 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.418 -13.947 -4.502 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.669 -14.030 -2.920 1.00 0.00 H new ATOM 0 HG SER A 38 2.735 -15.109 -2.972 1.00 0.00 H new ATOM 599 N HIS A 39 -1.328 -16.135 -2.365 1.00 0.00 N ATOM 600 CA HIS A 39 -1.799 -17.126 -1.406 1.00 0.00 C ATOM 601 C HIS A 39 -2.797 -18.073 -2.066 1.00 0.00 C ATOM 602 O HIS A 39 -2.823 -19.267 -1.768 1.00 0.00 O ATOM 603 CB HIS A 39 -2.463 -16.429 -0.218 1.00 0.00 C ATOM 604 CG HIS A 39 -1.678 -16.714 1.034 1.00 0.00 C ATOM 605 ND1 HIS A 39 -1.748 -17.933 1.689 1.00 0.00 N ATOM 606 CD2 HIS A 39 -0.803 -15.948 1.763 1.00 0.00 C ATOM 607 CE1 HIS A 39 -0.936 -17.866 2.760 1.00 0.00 C ATOM 608 NE2 HIS A 39 -0.336 -16.677 2.853 1.00 0.00 N ATOM 0 H HIS A 39 -1.569 -15.171 -2.134 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.943 -17.702 -1.055 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.511 -15.354 -0.393 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.489 -16.779 -0.104 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.520 -14.933 1.527 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -0.788 -18.676 3.459 1.00 0.00 H new ATOM 0 HE2 HIS A 39 0.323 -16.369 3.568 1.00 0.00 H new ATOM 616 N ARG A 40 -3.616 -17.529 -2.959 1.00 0.00 N ATOM 617 CA ARG A 40 -4.614 -18.330 -3.656 1.00 0.00 C ATOM 618 C ARG A 40 -3.942 -19.353 -4.568 1.00 0.00 C ATOM 619 O ARG A 40 -4.303 -20.530 -4.564 1.00 0.00 O ATOM 620 CB ARG A 40 -5.524 -17.425 -4.490 1.00 0.00 C ATOM 621 CG ARG A 40 -6.908 -18.066 -4.611 1.00 0.00 C ATOM 622 CD ARG A 40 -7.787 -17.213 -5.528 1.00 0.00 C ATOM 623 NE ARG A 40 -8.225 -16.009 -4.832 1.00 0.00 N ATOM 624 CZ ARG A 40 -9.241 -16.040 -3.974 1.00 0.00 C ATOM 625 NH1 ARG A 40 -9.864 -17.163 -3.744 1.00 0.00 N ATOM 626 NH2 ARG A 40 -9.613 -14.950 -3.363 1.00 0.00 N ATOM 0 H ARG A 40 -3.609 -16.542 -3.216 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.209 -18.858 -2.911 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.606 -16.444 -4.023 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.094 -17.272 -5.480 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.819 -19.076 -5.011 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.368 -18.153 -3.626 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.231 -16.941 -6.425 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.653 -17.790 -5.852 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.744 -15.127 -5.006 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.572 -18.015 -4.222 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.643 -17.188 -3.086 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -9.125 -14.073 -3.543 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.392 -14.975 -2.705 1.00 0.00 H new ATOM 640 N ARG A 41 -2.968 -18.894 -5.348 1.00 0.00 N ATOM 641 CA ARG A 41 -2.255 -19.779 -6.262 1.00 0.00 C ATOM 642 C ARG A 41 -1.606 -20.927 -5.495 1.00 0.00 C ATOM 643 O ARG A 41 -1.622 -22.073 -5.944 1.00 0.00 O ATOM 644 CB ARG A 41 -1.180 -18.993 -7.018 1.00 0.00 C ATOM 645 CG ARG A 41 -0.411 -19.938 -7.944 1.00 0.00 C ATOM 646 CD ARG A 41 0.334 -19.123 -9.003 1.00 0.00 C ATOM 647 NE ARG A 41 0.538 -17.757 -8.535 1.00 0.00 N ATOM 648 CZ ARG A 41 1.239 -16.883 -9.250 1.00 0.00 C ATOM 649 NH1 ARG A 41 1.760 -17.244 -10.391 1.00 0.00 N ATOM 650 NH2 ARG A 41 1.408 -15.666 -8.811 1.00 0.00 N ATOM 0 H ARG A 41 -2.657 -17.923 -5.366 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.970 -20.191 -6.974 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.640 -18.193 -7.598 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.496 -18.522 -6.313 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.295 -20.535 -7.367 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -1.099 -20.634 -8.424 1.00 0.00 H new ATOM 0 HD2 ARG A 41 1.295 -19.588 -9.221 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.234 -19.116 -9.933 1.00 0.00 H new ATOM 0 HE ARG A 41 0.136 -17.467 -7.644 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.629 -18.196 -10.733 1.00 0.00 H new ATOM 0 HH12 ARG A 41 2.298 -16.574 -10.941 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.002 -15.385 -7.919 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.946 -14.996 -9.360 1.00 0.00 H new ATOM 664 N THR A 42 -1.039 -20.610 -4.334 1.00 0.00 N ATOM 665 CA THR A 42 -0.388 -21.624 -3.513 1.00 0.00 C ATOM 666 C THR A 42 -1.403 -22.645 -3.012 1.00 0.00 C ATOM 667 O THR A 42 -1.191 -23.853 -3.123 1.00 0.00 O ATOM 668 CB THR A 42 0.302 -20.964 -2.318 1.00 0.00 C ATOM 669 OG1 THR A 42 -0.571 -20.003 -1.741 1.00 0.00 O ATOM 670 CG2 THR A 42 1.586 -20.276 -2.783 1.00 0.00 C ATOM 0 H THR A 42 -1.017 -19.668 -3.944 1.00 0.00 H new ATOM 0 HA THR A 42 0.353 -22.136 -4.126 1.00 0.00 H new ATOM 0 HB THR A 42 0.549 -21.723 -1.576 1.00 0.00 H new ATOM 0 HG1 THR A 42 -1.482 -20.148 -2.073 1.00 0.00 H new ATOM 0 HG21 THR A 42 2.076 -19.806 -1.930 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.255 -21.014 -3.225 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.343 -19.516 -3.526 1.00 0.00 H new ATOM 678 N LEU A 43 -2.506 -22.151 -2.461 1.00 0.00 N ATOM 679 CA LEU A 43 -3.549 -23.029 -1.944 1.00 0.00 C ATOM 680 C LEU A 43 -4.042 -23.977 -3.031 1.00 0.00 C ATOM 681 O LEU A 43 -4.159 -25.183 -2.812 1.00 0.00 O ATOM 682 CB LEU A 43 -4.724 -22.197 -1.423 1.00 0.00 C ATOM 683 CG LEU A 43 -4.927 -22.467 0.069 1.00 0.00 C ATOM 684 CD1 LEU A 43 -6.001 -21.524 0.618 1.00 0.00 C ATOM 685 CD2 LEU A 43 -5.376 -23.917 0.269 1.00 0.00 C ATOM 0 H LEU A 43 -2.700 -21.155 -2.361 1.00 0.00 H new ATOM 0 HA LEU A 43 -3.128 -23.616 -1.128 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.532 -21.137 -1.588 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.631 -22.446 -1.974 1.00 0.00 H new ATOM 0 HG LEU A 43 -3.989 -22.299 0.598 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.145 -21.717 1.681 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.685 -20.491 0.476 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -6.939 -21.693 0.088 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.521 -24.110 1.332 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.314 -24.084 -0.261 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.614 -24.591 -0.121 1.00 0.00 H new