USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 237 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 Set 1.1: A 372 CYS SG : rot 180:sc= 0.0191 USER MOD Set 1.2: A 375 CYS SG : rot -48:sc= 0.474 USER MOD Set 2.1: A 344 CYS SG : rot 67:sc= 0.586! USER MOD Set 2.2: A 347 CYS SG : rot -43:sc= 1.03 USER MOD Set 2.3: A 362 CYS SG : rot 130:sc= -2.21 USER MOD Set 2.4: A 364 ASN : amide:sc= 1.95 K(o=1.7,f=-4.7!) USER MOD Set 2.5: A 366 ASN : amide:sc= 0.673 K(o=1.7,f=0.41) USER MOD Set 2.6: A 367 CYS SG : rot -171:sc= -0.32 USER MOD Single : A 341 THR OG1 : rot 0:sc= 0.784 USER MOD Single : A 342 LYS NZ :NH3+ -160:sc= 0.816 (180deg=0.58) USER MOD Single : A 346 LYS NZ :NH3+ -167:sc= -0.0173 (180deg=-0.167) USER MOD Single : A 348 HIS : no HD1:sc= -0.0299 X(o=-0.03,f=-0.014) USER MOD Single : A 350 THR OG1 : rot 180:sc= 0 USER MOD Single : A 353 LYS NZ :NH3+ -163:sc= -0.0774 (180deg=-0.584) USER MOD Single : A 360 MET CE :methyl -127:sc= -2.19! (180deg=-5.39!) USER MOD Single : A 365 GLN :FLIP amide:sc= -0.583 F(o=-4!,f=-0.58) USER MOD Single : A 368 LYS NZ :NH3+ 145:sc= -1.11! (180deg=-3.91!) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.976 6.771 -0.483 1.00 0.00 N ATOM 255 CA THR A 341 -9.066 7.854 -0.159 1.00 0.00 C ATOM 256 C THR A 341 -9.802 9.185 -0.137 1.00 0.00 C ATOM 257 O THR A 341 -10.940 9.275 -0.590 1.00 0.00 O ATOM 258 CB THR A 341 -7.912 7.929 -1.175 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.941 6.778 -2.029 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.579 7.984 -0.458 1.00 0.00 C ATOM 0 HA THR A 341 -8.655 7.652 0.830 1.00 0.00 H new ATOM 0 HB THR A 341 -8.034 8.833 -1.771 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.692 6.201 -1.775 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.774 8.037 -1.191 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.546 8.866 0.182 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.457 7.089 0.152 1.00 0.00 H new ATOM 268 N LYS A 342 -9.164 10.213 0.397 1.00 0.00 N ATOM 269 CA LYS A 342 -9.767 11.532 0.463 1.00 0.00 C ATOM 270 C LYS A 342 -8.719 12.595 0.211 1.00 0.00 C ATOM 271 O LYS A 342 -7.555 12.281 -0.054 1.00 0.00 O ATOM 272 CB LYS A 342 -10.465 11.770 1.818 1.00 0.00 C ATOM 273 CG LYS A 342 -11.574 10.770 2.120 1.00 0.00 C ATOM 274 CD LYS A 342 -12.499 11.241 3.239 1.00 0.00 C ATOM 275 CE LYS A 342 -11.762 11.448 4.554 1.00 0.00 C ATOM 276 NZ LYS A 342 -12.701 11.697 5.674 1.00 0.00 N1+ ATOM 0 H LYS A 342 -8.225 10.158 0.792 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.530 11.593 -0.313 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.721 11.725 2.613 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.883 12.777 1.830 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -12.160 10.599 1.217 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -11.131 9.814 2.398 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -12.977 12.175 2.943 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.293 10.508 3.382 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.157 10.569 4.775 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.077 12.291 4.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.194 12.158 6.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.472 12.314 5.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.096 10.793 6.003 1.00 0.00 H new ATOM 290 N GLU A 343 -9.121 13.841 0.300 1.00 0.00 N ATOM 291 CA GLU A 343 -8.219 14.945 0.048 1.00 0.00 C ATOM 292 C GLU A 343 -8.145 15.859 1.249 1.00 0.00 C ATOM 293 O GLU A 343 -8.974 15.776 2.159 1.00 0.00 O ATOM 294 CB GLU A 343 -8.670 15.738 -1.181 1.00 0.00 C ATOM 295 CG GLU A 343 -8.748 14.911 -2.450 1.00 0.00 C ATOM 296 CD GLU A 343 -9.139 15.726 -3.659 1.00 0.00 C ATOM 297 OE1 GLU A 343 -10.230 16.332 -3.655 1.00 0.00 O1- ATOM 298 OE2 GLU A 343 -8.353 15.770 -4.624 1.00 0.00 O ATOM 0 H GLU A 343 -10.071 14.119 0.546 1.00 0.00 H new ATOM 0 HA GLU A 343 -7.228 14.534 -0.141 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.649 16.173 -0.981 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.980 16.566 -1.340 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.781 14.442 -2.632 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -9.471 14.108 -2.310 1.00 0.00 H new ATOM 305 N CYS A 344 -7.139 16.716 1.252 1.00 0.00 N ATOM 306 CA CYS A 344 -6.961 17.691 2.304 1.00 0.00 C ATOM 307 C CYS A 344 -8.068 18.727 2.234 1.00 0.00 C ATOM 308 O CYS A 344 -8.338 19.277 1.175 1.00 0.00 O ATOM 309 CB CYS A 344 -5.597 18.367 2.152 1.00 0.00 C ATOM 310 SG CYS A 344 -5.241 19.667 3.383 1.00 0.00 S ATOM 0 H CYS A 344 -6.425 16.752 0.524 1.00 0.00 H new ATOM 0 HA CYS A 344 -7.004 17.192 3.272 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.821 17.604 2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.533 18.804 1.155 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.130 19.130 4.562 1.00 0.00 H new ATOM 315 N PRO A 345 -8.710 19.017 3.358 1.00 0.00 N ATOM 316 CA PRO A 345 -9.791 19.992 3.409 1.00 0.00 C ATOM 317 C PRO A 345 -9.264 21.423 3.379 1.00 0.00 C ATOM 318 O PRO A 345 -10.033 22.389 3.433 1.00 0.00 O ATOM 319 CB PRO A 345 -10.468 19.698 4.746 1.00 0.00 C ATOM 320 CG PRO A 345 -9.388 19.121 5.600 1.00 0.00 C ATOM 321 CD PRO A 345 -8.438 18.413 4.670 1.00 0.00 C ATOM 0 HA PRO A 345 -10.462 19.912 2.554 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -10.881 20.605 5.189 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.294 18.997 4.626 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -8.874 19.904 6.157 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -9.802 18.428 6.333 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.401 18.561 4.970 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.617 17.338 4.659 1.00 0.00 H new ATOM 329 N LYS A 346 -7.954 21.552 3.280 1.00 0.00 N ATOM 330 CA LYS A 346 -7.315 22.842 3.268 1.00 0.00 C ATOM 331 C LYS A 346 -6.778 23.194 1.879 1.00 0.00 C ATOM 332 O LYS A 346 -7.105 24.245 1.333 1.00 0.00 O ATOM 333 CB LYS A 346 -6.207 22.889 4.331 1.00 0.00 C ATOM 334 CG LYS A 346 -5.078 23.856 4.021 1.00 0.00 C ATOM 335 CD LYS A 346 -4.195 24.103 5.230 1.00 0.00 C ATOM 336 CE LYS A 346 -4.894 24.910 6.315 1.00 0.00 C ATOM 337 NZ LYS A 346 -5.215 26.288 5.868 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.310 20.764 3.206 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.062 23.597 3.514 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -6.651 23.163 5.288 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -5.790 21.889 4.448 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.474 23.459 3.205 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.495 24.802 3.677 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -3.877 23.146 5.643 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -3.294 24.630 4.915 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -5.812 24.402 6.609 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -4.258 24.955 7.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -5.484 26.866 6.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -4.382 26.707 5.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -6.005 26.259 5.192 1.00 0.00 H new ATOM 351 N CYS A 347 -5.969 22.322 1.305 1.00 0.00 N ATOM 352 CA CYS A 347 -5.390 22.595 -0.008 1.00 0.00 C ATOM 353 C CYS A 347 -5.961 21.680 -1.086 1.00 0.00 C ATOM 354 O CYS A 347 -5.629 21.824 -2.266 1.00 0.00 O ATOM 355 CB CYS A 347 -3.872 22.472 0.047 1.00 0.00 C ATOM 356 SG CYS A 347 -3.274 20.846 0.571 1.00 0.00 S ATOM 0 H CYS A 347 -5.698 21.429 1.716 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.655 23.617 -0.277 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.465 22.695 -0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.483 23.227 0.730 1.00 0.00 H new ATOM 0 HG CYS A 347 -3.980 20.428 1.579 1.00 0.00 H new ATOM 361 N HIS A 348 -6.805 20.744 -0.667 1.00 0.00 N ATOM 362 CA HIS A 348 -7.447 19.785 -1.571 1.00 0.00 C ATOM 363 C HIS A 348 -6.429 18.961 -2.340 1.00 0.00 C ATOM 364 O HIS A 348 -6.436 18.923 -3.575 1.00 0.00 O ATOM 365 CB HIS A 348 -8.428 20.467 -2.533 1.00 0.00 C ATOM 366 CG HIS A 348 -9.707 20.916 -1.888 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.917 20.764 -2.521 1.00 0.00 N ATOM 368 CD2 HIS A 348 -9.910 21.506 -0.686 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.823 21.258 -1.696 1.00 0.00 C ATOM 370 NE2 HIS A 348 -11.262 21.720 -0.575 1.00 0.00 N ATOM 0 H HIS A 348 -7.067 20.625 0.312 1.00 0.00 H new ATOM 0 HA HIS A 348 -8.020 19.106 -0.940 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -7.938 21.330 -2.983 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.665 19.777 -3.343 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -9.155 21.759 0.044 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.883 21.285 -1.902 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -11.746 22.150 0.213 1.00 0.00 H new ATOM 378 N VAL A 349 -5.554 18.309 -1.614 1.00 0.00 N ATOM 379 CA VAL A 349 -4.565 17.448 -2.214 1.00 0.00 C ATOM 380 C VAL A 349 -4.913 16.002 -1.907 1.00 0.00 C ATOM 381 O VAL A 349 -5.391 15.700 -0.815 1.00 0.00 O ATOM 382 CB VAL A 349 -3.126 17.767 -1.707 1.00 0.00 C ATOM 383 CG1 VAL A 349 -3.024 17.561 -0.216 1.00 0.00 C ATOM 384 CG2 VAL A 349 -2.084 16.928 -2.436 1.00 0.00 C ATOM 0 H VAL A 349 -5.507 18.360 -0.596 1.00 0.00 H new ATOM 0 HA VAL A 349 -4.574 17.620 -3.290 1.00 0.00 H new ATOM 0 HB VAL A 349 -2.924 18.816 -1.924 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -2.011 17.790 0.114 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.729 18.220 0.291 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -3.259 16.524 0.025 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -1.091 17.174 -2.060 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -2.285 15.870 -2.266 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -2.130 17.139 -3.504 1.00 0.00 H new ATOM 394 N THR A 350 -4.710 15.121 -2.866 1.00 0.00 N ATOM 395 CA THR A 350 -4.996 13.727 -2.662 1.00 0.00 C ATOM 396 C THR A 350 -4.034 13.146 -1.641 1.00 0.00 C ATOM 397 O THR A 350 -2.831 13.049 -1.885 1.00 0.00 O ATOM 398 CB THR A 350 -4.885 12.948 -3.972 1.00 0.00 C ATOM 399 OG1 THR A 350 -5.572 13.670 -5.009 1.00 0.00 O ATOM 400 CG2 THR A 350 -5.505 11.569 -3.828 1.00 0.00 C ATOM 0 H THR A 350 -4.348 15.352 -3.791 1.00 0.00 H new ATOM 0 HA THR A 350 -6.018 13.640 -2.293 1.00 0.00 H new ATOM 0 HB THR A 350 -3.831 12.834 -4.226 1.00 0.00 H new ATOM 0 HG1 THR A 350 -5.503 13.176 -5.853 1.00 0.00 H new ATOM 0 HG21 THR A 350 -5.416 11.030 -4.771 1.00 0.00 H new ATOM 0 HG22 THR A 350 -4.986 11.017 -3.044 1.00 0.00 H new ATOM 0 HG23 THR A 350 -6.558 11.669 -3.565 1.00 0.00 H new ATOM 408 N ILE A 351 -4.560 12.787 -0.494 1.00 0.00 N ATOM 409 CA ILE A 351 -3.753 12.248 0.564 1.00 0.00 C ATOM 410 C ILE A 351 -4.004 10.764 0.675 1.00 0.00 C ATOM 411 O ILE A 351 -4.613 10.174 -0.208 1.00 0.00 O ATOM 412 CB ILE A 351 -4.067 12.936 1.918 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.486 12.596 2.368 1.00 0.00 C ATOM 414 CG2 ILE A 351 -3.894 14.450 1.806 1.00 0.00 C ATOM 415 CD1 ILE A 351 -5.950 13.371 3.575 1.00 0.00 C ATOM 0 H ILE A 351 -5.553 12.861 -0.273 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.705 12.433 0.328 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.365 12.564 2.664 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.173 12.784 1.543 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.540 11.530 2.591 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.119 14.914 2.766 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -2.866 14.679 1.524 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.573 14.839 1.047 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -6.966 13.072 3.831 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.288 13.165 4.416 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -5.931 14.438 3.352 1.00 0.00 H new ATOM 427 N GLU A 352 -3.546 10.170 1.748 1.00 0.00 N ATOM 428 CA GLU A 352 -3.747 8.759 1.983 1.00 0.00 C ATOM 429 C GLU A 352 -3.526 8.465 3.448 1.00 0.00 C ATOM 430 O GLU A 352 -2.522 8.882 4.025 1.00 0.00 O ATOM 431 CB GLU A 352 -2.809 7.915 1.123 1.00 0.00 C ATOM 432 CG GLU A 352 -3.209 6.452 1.051 1.00 0.00 C ATOM 433 CD GLU A 352 -2.177 5.598 0.356 1.00 0.00 C ATOM 434 OE1 GLU A 352 -2.198 5.516 -0.889 1.00 0.00 O ATOM 435 OE2 GLU A 352 -1.332 5.002 1.052 1.00 0.00 O1- ATOM 0 H GLU A 352 -3.024 10.648 2.483 1.00 0.00 H new ATOM 0 HA GLU A 352 -4.769 8.498 1.706 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -2.784 8.327 0.114 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -1.798 7.988 1.523 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -3.367 6.073 2.061 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -4.160 6.365 0.525 1.00 0.00 H new ATOM 442 N LYS A 353 -4.468 7.773 4.048 1.00 0.00 N ATOM 443 CA LYS A 353 -4.417 7.473 5.469 1.00 0.00 C ATOM 444 C LYS A 353 -3.279 6.503 5.796 1.00 0.00 C ATOM 445 O LYS A 353 -2.984 5.587 5.024 1.00 0.00 O ATOM 446 CB LYS A 353 -5.760 6.914 5.926 1.00 0.00 C ATOM 447 CG LYS A 353 -5.899 6.757 7.431 1.00 0.00 C ATOM 448 CD LYS A 353 -5.912 8.098 8.148 1.00 0.00 C ATOM 449 CE LYS A 353 -6.268 7.928 9.616 1.00 0.00 C ATOM 450 NZ LYS A 353 -7.479 7.078 9.804 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.290 7.402 3.571 1.00 0.00 H new ATOM 0 HA LYS A 353 -4.216 8.398 6.010 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -6.553 7.570 5.567 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -5.913 5.942 5.457 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -6.819 6.218 7.655 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -5.075 6.152 7.809 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -4.934 8.571 8.060 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -6.632 8.763 7.670 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -5.426 7.480 10.143 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -6.440 8.907 10.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -7.855 7.217 10.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -8.202 7.345 9.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -7.225 6.078 9.673 1.00 0.00 H new ATOM 532 N MET A 360 -4.131 12.663 10.929 1.00 0.00 N ATOM 533 CA MET A 360 -3.698 12.706 9.547 1.00 0.00 C ATOM 534 C MET A 360 -3.012 14.032 9.223 1.00 0.00 C ATOM 535 O MET A 360 -3.554 15.109 9.481 1.00 0.00 O ATOM 536 CB MET A 360 -4.898 12.458 8.616 1.00 0.00 C ATOM 537 CG MET A 360 -4.802 13.125 7.247 1.00 0.00 C ATOM 538 SD MET A 360 -3.467 12.481 6.227 1.00 0.00 S ATOM 539 CE MET A 360 -4.117 10.878 5.808 1.00 0.00 C ATOM 0 HA MET A 360 -2.964 11.916 9.387 1.00 0.00 H new ATOM 0 HB2 MET A 360 -5.011 11.383 8.473 1.00 0.00 H new ATOM 0 HB3 MET A 360 -5.802 12.810 9.112 1.00 0.00 H new ATOM 0 HG2 MET A 360 -5.747 12.993 6.720 1.00 0.00 H new ATOM 0 HG3 MET A 360 -4.660 14.197 7.383 1.00 0.00 H new ATOM 0 HE1 MET A 360 -3.385 10.111 6.060 1.00 0.00 H new ATOM 0 HE2 MET A 360 -5.036 10.700 6.367 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.329 10.839 4.740 1.00 0.00 H new ATOM 549 N VAL A 361 -1.819 13.942 8.672 1.00 0.00 N ATOM 550 CA VAL A 361 -1.074 15.115 8.279 1.00 0.00 C ATOM 551 C VAL A 361 -0.967 15.161 6.760 1.00 0.00 C ATOM 552 O VAL A 361 -0.629 14.155 6.121 1.00 0.00 O ATOM 553 CB VAL A 361 0.340 15.139 8.907 1.00 0.00 C ATOM 554 CG1 VAL A 361 1.069 16.432 8.557 1.00 0.00 C ATOM 555 CG2 VAL A 361 0.257 14.961 10.418 1.00 0.00 C ATOM 0 H VAL A 361 -1.343 13.059 8.486 1.00 0.00 H new ATOM 0 HA VAL A 361 -1.609 15.992 8.644 1.00 0.00 H new ATOM 0 HB VAL A 361 0.910 14.307 8.493 1.00 0.00 H new ATOM 0 HG11 VAL A 361 2.060 16.425 9.010 1.00 0.00 H new ATOM 0 HG12 VAL A 361 1.165 16.514 7.474 1.00 0.00 H new ATOM 0 HG13 VAL A 361 0.503 17.283 8.936 1.00 0.00 H new ATOM 0 HG21 VAL A 361 1.261 14.980 10.842 1.00 0.00 H new ATOM 0 HG22 VAL A 361 -0.334 15.770 10.848 1.00 0.00 H new ATOM 0 HG23 VAL A 361 -0.215 14.005 10.646 1.00 0.00 H new ATOM 565 N CYS A 362 -1.274 16.315 6.195 1.00 0.00 N ATOM 566 CA CYS A 362 -1.265 16.524 4.754 1.00 0.00 C ATOM 567 C CYS A 362 0.059 16.103 4.119 1.00 0.00 C ATOM 568 O CYS A 362 1.109 16.088 4.769 1.00 0.00 O ATOM 569 CB CYS A 362 -1.546 17.989 4.449 1.00 0.00 C ATOM 570 SG CYS A 362 -1.765 18.359 2.690 1.00 0.00 S ATOM 0 H CYS A 362 -1.540 17.143 6.727 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.045 15.897 4.323 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.444 18.293 4.986 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -0.724 18.592 4.835 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.860 19.039 2.523 1.00 0.00 H new ATOM 575 N ARG A 363 -0.005 15.772 2.843 1.00 0.00 N ATOM 576 CA ARG A 363 1.165 15.330 2.098 1.00 0.00 C ATOM 577 C ARG A 363 1.742 16.502 1.336 1.00 0.00 C ATOM 578 O ARG A 363 2.922 16.516 0.978 1.00 0.00 O ATOM 579 CB ARG A 363 0.781 14.234 1.100 1.00 0.00 C ATOM 580 CG ARG A 363 -0.408 13.380 1.531 1.00 0.00 C ATOM 581 CD ARG A 363 -0.109 12.546 2.777 1.00 0.00 C ATOM 582 NE ARG A 363 0.723 11.376 2.472 1.00 0.00 N ATOM 583 CZ ARG A 363 1.364 10.639 3.389 1.00 0.00 C ATOM 584 NH1 ARG A 363 1.292 10.960 4.681 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 2.070 9.577 3.009 1.00 0.00 N ATOM 0 H ARG A 363 -0.864 15.801 2.293 1.00 0.00 H new ATOM 0 HA ARG A 363 1.899 14.934 2.800 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.552 14.697 0.140 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.642 13.584 0.943 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.263 14.027 1.727 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.690 12.717 0.713 1.00 0.00 H new ATOM 0 HD2 ARG A 363 0.397 13.167 3.516 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -1.046 12.217 3.226 1.00 0.00 H new ATOM 0 HE ARG A 363 0.820 11.105 1.493 1.00 0.00 H new ATOM 0 HH11 ARG A 363 0.747 11.770 4.976 1.00 0.00 H new ATOM 0 HH12 ARG A 363 1.782 10.395 5.375 1.00 0.00 H new ATOM 0 HH21 ARG A 363 2.122 9.326 2.022 1.00 0.00 H new ATOM 0 HH22 ARG A 363 2.559 9.014 3.705 1.00 0.00 H new ATOM 599 N ASN A 364 0.892 17.485 1.077 1.00 0.00 N ATOM 600 CA ASN A 364 1.286 18.663 0.338 1.00 0.00 C ATOM 601 C ASN A 364 2.340 19.448 1.092 1.00 0.00 C ATOM 602 O ASN A 364 2.119 19.904 2.210 1.00 0.00 O ATOM 603 CB ASN A 364 0.064 19.536 0.030 1.00 0.00 C ATOM 604 CG ASN A 364 0.404 20.815 -0.707 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.439 20.915 -1.374 1.00 0.00 O ATOM 606 ND2 ASN A 364 -0.478 21.787 -0.613 1.00 0.00 N ATOM 0 H ASN A 364 -0.084 17.484 1.374 1.00 0.00 H new ATOM 0 HA ASN A 364 1.724 18.344 -0.608 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.643 18.960 -0.567 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.438 19.787 0.964 1.00 0.00 H new ATOM 0 HD21 ASN A 364 -0.321 22.668 -1.103 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -1.319 21.660 -0.050 1.00 0.00 H new ATOM 613 N GLN A 365 3.490 19.594 0.463 1.00 0.00 N ATOM 614 CA GLN A 365 4.627 20.319 1.033 1.00 0.00 C ATOM 615 C GLN A 365 4.324 21.811 1.186 1.00 0.00 C ATOM 616 O GLN A 365 5.054 22.540 1.847 1.00 0.00 O ATOM 617 CB GLN A 365 5.884 20.122 0.173 1.00 0.00 C ATOM 618 CG GLN A 365 5.616 20.150 -1.327 1.00 0.00 C ATOM 619 CD GLN A 365 5.405 18.762 -1.927 1.00 0.00 C ATOM 620 OE1 GLN A 365 4.988 17.804 -1.108 1.00 0.00 O flip ATOM 621 NE2 GLN A 365 5.642 18.549 -3.114 1.00 0.00 N flip ATOM 0 H GLN A 365 3.671 19.213 -0.466 1.00 0.00 H new ATOM 0 HA GLN A 365 4.810 19.908 2.026 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.606 20.901 0.418 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.344 19.168 0.432 1.00 0.00 H new ATOM 0 HG2 GLN A 365 4.734 20.760 -1.520 1.00 0.00 H new ATOM 0 HG3 GLN A 365 6.454 20.633 -1.830 1.00 0.00 H new ATOM 0 HE21 GLN A 365 5.961 19.309 -3.715 1.00 0.00 H new ATOM 0 HE22 GLN A 365 5.520 17.612 -3.498 1.00 0.00 H new ATOM 630 N ASN A 366 3.248 22.249 0.566 1.00 0.00 N ATOM 631 CA ASN A 366 2.814 23.637 0.659 1.00 0.00 C ATOM 632 C ASN A 366 1.669 23.750 1.656 1.00 0.00 C ATOM 633 O ASN A 366 0.955 24.755 1.701 1.00 0.00 O ATOM 634 CB ASN A 366 2.353 24.149 -0.715 1.00 0.00 C ATOM 635 CG ASN A 366 3.395 23.955 -1.800 1.00 0.00 C ATOM 636 OD1 ASN A 366 4.275 24.794 -1.988 1.00 0.00 O ATOM 637 ND2 ASN A 366 3.289 22.861 -2.535 1.00 0.00 N ATOM 0 H ASN A 366 2.650 21.661 -0.014 1.00 0.00 H new ATOM 0 HA ASN A 366 3.654 24.244 0.996 1.00 0.00 H new ATOM 0 HB2 ASN A 366 1.438 23.631 -1.001 1.00 0.00 H new ATOM 0 HB3 ASN A 366 2.109 25.209 -0.639 1.00 0.00 H new ATOM 0 HD21 ASN A 366 3.952 22.688 -3.291 1.00 0.00 H new ATOM 0 HD22 ASN A 366 2.544 22.190 -2.346 1.00 0.00 H new ATOM 644 N CYS A 367 1.498 22.708 2.459 1.00 0.00 N ATOM 645 CA CYS A 367 0.418 22.652 3.426 1.00 0.00 C ATOM 646 C CYS A 367 0.880 21.983 4.711 1.00 0.00 C ATOM 647 O CYS A 367 1.180 22.659 5.699 1.00 0.00 O ATOM 648 CB CYS A 367 -0.752 21.883 2.835 1.00 0.00 C ATOM 649 SG CYS A 367 -2.202 21.755 3.924 1.00 0.00 S ATOM 0 H CYS A 367 2.101 21.885 2.456 1.00 0.00 H new ATOM 0 HA CYS A 367 0.106 23.669 3.662 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -1.054 22.365 1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.417 20.878 2.579 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.063 20.930 3.405 1.00 0.00 H new ATOM 654 N LYS A 368 0.955 20.644 4.678 1.00 0.00 N ATOM 655 CA LYS A 368 1.375 19.836 5.834 1.00 0.00 C ATOM 656 C LYS A 368 0.452 20.062 7.031 1.00 0.00 C ATOM 657 O LYS A 368 0.872 19.946 8.185 1.00 0.00 O ATOM 658 CB LYS A 368 2.818 20.169 6.199 1.00 0.00 C ATOM 659 CG LYS A 368 3.785 19.971 5.050 1.00 0.00 C ATOM 660 CD LYS A 368 4.954 20.942 5.111 1.00 0.00 C ATOM 661 CE LYS A 368 4.524 22.388 4.816 1.00 0.00 C ATOM 662 NZ LYS A 368 3.901 23.068 5.988 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.727 20.091 3.852 1.00 0.00 H new ATOM 0 HA LYS A 368 1.310 18.783 5.561 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.871 21.204 6.536 1.00 0.00 H new ATOM 0 HB3 LYS A 368 3.127 19.545 7.037 1.00 0.00 H new ATOM 0 HG2 LYS A 368 4.163 18.949 5.067 1.00 0.00 H new ATOM 0 HG3 LYS A 368 3.256 20.100 4.106 1.00 0.00 H new ATOM 0 HD2 LYS A 368 5.412 20.895 6.099 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.715 20.637 4.393 1.00 0.00 H new ATOM 0 HE2 LYS A 368 5.394 22.960 4.493 1.00 0.00 H new ATOM 0 HE3 LYS A 368 3.817 22.388 3.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 4.162 24.075 5.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 2.866 22.978 5.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 4.240 22.626 6.866 1.00 0.00 H new ATOM 676 N ALA A 369 -0.806 20.366 6.744 1.00 0.00 N ATOM 677 CA ALA A 369 -1.795 20.615 7.780 1.00 0.00 C ATOM 678 C ALA A 369 -2.102 19.353 8.573 1.00 0.00 C ATOM 679 O ALA A 369 -2.154 18.257 8.020 1.00 0.00 O ATOM 680 CB ALA A 369 -3.063 21.180 7.169 1.00 0.00 C ATOM 0 H ALA A 369 -1.167 20.446 5.793 1.00 0.00 H new ATOM 0 HA ALA A 369 -1.379 21.347 8.472 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -3.796 21.362 7.955 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -2.836 22.117 6.661 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -3.470 20.467 6.452 1.00 0.00 H new ATOM 686 N GLU A 370 -2.304 19.518 9.863 1.00 0.00 N ATOM 687 CA GLU A 370 -2.609 18.403 10.736 1.00 0.00 C ATOM 688 C GLU A 370 -4.084 18.423 11.092 1.00 0.00 C ATOM 689 O GLU A 370 -4.524 19.225 11.922 1.00 0.00 O ATOM 690 CB GLU A 370 -1.758 18.474 11.995 1.00 0.00 C ATOM 691 CG GLU A 370 -0.270 18.550 11.715 1.00 0.00 C ATOM 692 CD GLU A 370 0.554 18.699 12.968 1.00 0.00 C ATOM 693 OE1 GLU A 370 0.555 19.795 13.554 1.00 0.00 O ATOM 694 OE2 GLU A 370 1.222 17.717 13.365 1.00 0.00 O1- ATOM 0 H GLU A 370 -2.262 20.422 10.334 1.00 0.00 H new ATOM 0 HA GLU A 370 -2.382 17.470 10.219 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -2.055 19.347 12.576 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -1.960 17.597 12.610 1.00 0.00 H new ATOM 0 HG2 GLU A 370 0.042 17.650 11.186 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -0.072 19.393 11.053 1.00 0.00 H new ATOM 701 N PHE A 371 -4.840 17.551 10.469 1.00 0.00 N ATOM 702 CA PHE A 371 -6.276 17.516 10.665 1.00 0.00 C ATOM 703 C PHE A 371 -6.760 16.116 10.985 1.00 0.00 C ATOM 704 O PHE A 371 -6.014 15.136 10.868 1.00 0.00 O ATOM 705 CB PHE A 371 -7.006 18.054 9.416 1.00 0.00 C ATOM 706 CG PHE A 371 -6.576 17.416 8.119 1.00 0.00 C ATOM 707 CD1 PHE A 371 -5.499 17.918 7.409 1.00 0.00 C ATOM 708 CD2 PHE A 371 -7.251 16.316 7.613 1.00 0.00 C ATOM 709 CE1 PHE A 371 -5.100 17.338 6.223 1.00 0.00 C ATOM 710 CE2 PHE A 371 -6.856 15.733 6.426 1.00 0.00 C ATOM 711 CZ PHE A 371 -5.779 16.244 5.730 1.00 0.00 C ATOM 0 H PHE A 371 -4.485 16.851 9.818 1.00 0.00 H new ATOM 0 HA PHE A 371 -6.506 18.156 11.517 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.078 17.902 9.543 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -6.842 19.130 9.350 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -4.964 18.776 7.789 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -8.094 15.911 8.153 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -4.257 17.740 5.681 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -7.390 14.877 6.041 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.469 15.788 4.801 1.00 0.00 H new ATOM 721 N CYS A 372 -8.002 16.025 11.397 1.00 0.00 N ATOM 722 CA CYS A 372 -8.612 14.756 11.669 1.00 0.00 C ATOM 723 C CYS A 372 -9.123 14.180 10.382 1.00 0.00 C ATOM 724 O CYS A 372 -10.071 14.687 9.819 1.00 0.00 O ATOM 725 CB CYS A 372 -9.763 14.913 12.658 1.00 0.00 C ATOM 726 SG CYS A 372 -10.613 13.349 13.073 1.00 0.00 S ATOM 0 H CYS A 372 -8.612 16.828 11.551 1.00 0.00 H new ATOM 0 HA CYS A 372 -7.872 14.089 12.111 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -9.380 15.360 13.576 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -10.491 15.610 12.243 1.00 0.00 H new ATOM 0 HG CYS A 372 -11.571 13.587 13.919 1.00 0.00 H new ATOM 731 N TRP A 373 -8.477 13.140 9.909 1.00 0.00 N ATOM 732 CA TRP A 373 -8.881 12.480 8.676 1.00 0.00 C ATOM 733 C TRP A 373 -10.355 12.094 8.694 1.00 0.00 C ATOM 734 O TRP A 373 -11.050 12.245 7.690 1.00 0.00 O ATOM 735 CB TRP A 373 -8.011 11.239 8.449 1.00 0.00 C ATOM 736 CG TRP A 373 -8.635 10.185 7.577 1.00 0.00 C ATOM 737 CD1 TRP A 373 -9.513 9.227 7.973 1.00 0.00 C ATOM 738 CD2 TRP A 373 -8.420 9.976 6.180 1.00 0.00 C ATOM 739 NE1 TRP A 373 -9.854 8.431 6.917 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.199 8.866 5.804 1.00 0.00 C ATOM 741 CE3 TRP A 373 -7.650 10.614 5.214 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.226 8.381 4.506 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -7.678 10.129 3.920 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.460 9.025 3.579 1.00 0.00 C ATOM 0 H TRP A 373 -7.661 12.725 10.360 1.00 0.00 H new ATOM 0 HA TRP A 373 -8.740 13.184 7.856 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -7.068 11.550 8.000 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -7.773 10.797 9.416 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -9.888 9.111 8.979 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -10.495 7.639 6.955 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.043 11.470 5.469 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -9.830 7.526 4.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.084 10.613 3.159 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.459 8.672 2.558 1.00 0.00 H new ATOM 755 N VAL A 374 -10.823 11.612 9.838 1.00 0.00 N ATOM 756 CA VAL A 374 -12.187 11.105 9.969 1.00 0.00 C ATOM 757 C VAL A 374 -13.240 12.124 9.538 1.00 0.00 C ATOM 758 O VAL A 374 -14.007 11.874 8.605 1.00 0.00 O ATOM 759 CB VAL A 374 -12.468 10.637 11.408 1.00 0.00 C ATOM 760 CG1 VAL A 374 -13.880 10.074 11.534 1.00 0.00 C ATOM 761 CG2 VAL A 374 -11.442 9.600 11.815 1.00 0.00 C ATOM 0 H VAL A 374 -10.274 11.561 10.696 1.00 0.00 H new ATOM 0 HA VAL A 374 -12.261 10.253 9.293 1.00 0.00 H new ATOM 0 HB VAL A 374 -12.393 11.495 12.076 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -14.053 9.751 12.561 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -14.604 10.845 11.270 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -13.994 9.224 10.862 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -11.643 9.270 12.834 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -11.499 8.747 11.139 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -10.444 10.036 11.765 1.00 0.00 H new ATOM 771 N CYS A 375 -13.262 13.270 10.193 1.00 0.00 N ATOM 772 CA CYS A 375 -14.246 14.293 9.877 1.00 0.00 C ATOM 773 C CYS A 375 -13.651 15.387 9.003 1.00 0.00 C ATOM 774 O CYS A 375 -14.334 16.361 8.663 1.00 0.00 O ATOM 775 CB CYS A 375 -14.822 14.890 11.163 1.00 0.00 C ATOM 776 SG CYS A 375 -13.573 15.406 12.385 1.00 0.00 S ATOM 0 H CYS A 375 -12.615 13.517 10.942 1.00 0.00 H new ATOM 0 HA CYS A 375 -15.051 13.821 9.314 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -15.436 15.752 10.904 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -15.482 14.156 11.625 1.00 0.00 H new ATOM 0 HG CYS A 375 -12.699 14.456 12.539 1.00 0.00 H new ATOM 781 N LEU A 376 -12.380 15.220 8.639 1.00 0.00 N ATOM 782 CA LEU A 376 -11.653 16.208 7.831 1.00 0.00 C ATOM 783 C LEU A 376 -11.712 17.588 8.478 1.00 0.00 C ATOM 784 O LEU A 376 -11.758 18.610 7.794 1.00 0.00 O ATOM 785 CB LEU A 376 -12.192 16.252 6.391 1.00 0.00 C ATOM 786 CG LEU A 376 -11.843 15.055 5.505 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.485 15.206 4.136 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.333 14.909 5.371 1.00 0.00 C ATOM 0 H LEU A 376 -11.825 14.403 8.892 1.00 0.00 H new ATOM 0 HA LEU A 376 -10.608 15.900 7.786 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.277 16.342 6.434 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -11.815 17.155 5.911 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.234 14.153 5.975 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.228 14.347 3.517 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -13.568 15.263 4.246 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -12.121 16.117 3.662 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.105 14.052 4.737 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -9.918 15.812 4.923 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -9.893 14.758 6.357 1.00 0.00 H new