USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=12 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= 0.232 USER MOD Set 1.2: A 375 CYS SG : rot -56:sc= 0.703 USER MOD Set 2.1: A 344 CYS SG : rot 63:sc= -0.143! USER MOD Set 2.2: A 347 CYS SG : rot -40:sc= 1.28 USER MOD Set 2.3: A 362 CYS SG : rot 160:sc= -2.63! USER MOD Set 2.4: A 364 ASN : amide:sc= 1.92 K(o=0.95,f=-6.1!) USER MOD Set 2.5: A 366 ASN : amide:sc= 0.631 K(o=0.95,f=-0.39) USER MOD Set 2.6: A 367 CYS SG : rot 176:sc= -0.106 USER MOD Single : A 341 THR OG1 : rot 11:sc= 0.786 USER MOD Single : A 342 LYS NZ :NH3+ -171:sc= 0.636 (180deg=0.276) USER MOD Single : A 346 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 348 HIS : no HD1:sc= -0.0166 X(o=-0.017,f=-0.021) USER MOD Single : A 350 THR OG1 : rot 180:sc= 0.00383 USER MOD Single : A 353 LYS NZ :NH3+ -161:sc= -0.159 (180deg=-0.544) USER MOD Single : A 360 MET CE :methyl -128:sc= -1.15 (180deg=-4.7) USER MOD Single : A 365 GLN : amide:sc= -3.84! K(o=-3.8!,f=-0.38) USER MOD Single : A 368 LYS NZ :NH3+ -126:sc= -0.74 (180deg=-2.17!) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.664 6.821 -0.592 1.00 0.00 N ATOM 255 CA THR A 341 -8.814 7.922 -0.238 1.00 0.00 C ATOM 256 C THR A 341 -9.580 9.227 -0.306 1.00 0.00 C ATOM 257 O THR A 341 -10.654 9.293 -0.905 1.00 0.00 O ATOM 258 CB THR A 341 -7.591 7.993 -1.163 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.558 6.843 -2.019 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.325 8.036 -0.346 1.00 0.00 C ATOM 0 HA THR A 341 -8.470 7.761 0.784 1.00 0.00 H new ATOM 0 HB THR A 341 -7.664 8.897 -1.767 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.406 6.357 -1.947 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.464 8.086 -1.012 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.337 8.915 0.298 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.257 7.138 0.268 1.00 0.00 H new ATOM 268 N LYS A 342 -9.037 10.254 0.312 1.00 0.00 N ATOM 269 CA LYS A 342 -9.661 11.555 0.312 1.00 0.00 C ATOM 270 C LYS A 342 -8.602 12.617 0.134 1.00 0.00 C ATOM 271 O LYS A 342 -7.420 12.300 -0.040 1.00 0.00 O ATOM 272 CB LYS A 342 -10.458 11.794 1.613 1.00 0.00 C ATOM 273 CG LYS A 342 -11.553 10.762 1.857 1.00 0.00 C ATOM 274 CD LYS A 342 -12.554 11.212 2.917 1.00 0.00 C ATOM 275 CE LYS A 342 -11.919 11.362 4.288 1.00 0.00 C ATOM 276 NZ LYS A 342 -12.941 11.592 5.341 1.00 0.00 N1+ ATOM 0 H LYS A 342 -8.156 10.209 0.825 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.367 11.605 -0.517 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.769 11.787 2.458 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.907 12.786 1.577 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -12.080 10.569 0.923 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -11.098 9.821 2.167 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -12.993 12.164 2.617 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.368 10.489 2.974 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.347 10.465 4.525 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.215 12.194 4.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.469 11.841 6.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.568 12.370 5.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.502 10.727 5.475 1.00 0.00 H new ATOM 290 N GLU A 343 -9.006 13.858 0.174 1.00 0.00 N ATOM 291 CA GLU A 343 -8.076 14.949 -0.006 1.00 0.00 C ATOM 292 C GLU A 343 -8.095 15.878 1.184 1.00 0.00 C ATOM 293 O GLU A 343 -8.992 15.811 2.027 1.00 0.00 O ATOM 294 CB GLU A 343 -8.393 15.727 -1.280 1.00 0.00 C ATOM 295 CG GLU A 343 -8.277 14.906 -2.550 1.00 0.00 C ATOM 296 CD GLU A 343 -8.576 15.717 -3.784 1.00 0.00 C ATOM 297 OE1 GLU A 343 -9.733 16.149 -3.947 1.00 0.00 O1- ATOM 298 OE2 GLU A 343 -7.657 15.929 -4.596 1.00 0.00 O ATOM 0 H GLU A 343 -9.973 14.143 0.330 1.00 0.00 H new ATOM 0 HA GLU A 343 -7.077 14.521 -0.096 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.405 16.125 -1.208 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.719 16.581 -1.349 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.270 14.495 -2.623 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -8.964 14.061 -2.498 1.00 0.00 H new ATOM 305 N CYS A 344 -7.093 16.735 1.247 1.00 0.00 N ATOM 306 CA CYS A 344 -6.991 17.722 2.294 1.00 0.00 C ATOM 307 C CYS A 344 -8.148 18.704 2.194 1.00 0.00 C ATOM 308 O CYS A 344 -8.474 19.178 1.111 1.00 0.00 O ATOM 309 CB CYS A 344 -5.651 18.458 2.178 1.00 0.00 C ATOM 310 SG CYS A 344 -5.371 19.758 3.427 1.00 0.00 S ATOM 0 H CYS A 344 -6.329 16.763 0.572 1.00 0.00 H new ATOM 0 HA CYS A 344 -7.039 17.228 3.264 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.845 17.727 2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.586 18.908 1.187 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.333 19.222 4.611 1.00 0.00 H new ATOM 315 N PRO A 345 -8.788 19.008 3.312 1.00 0.00 N ATOM 316 CA PRO A 345 -9.889 19.957 3.345 1.00 0.00 C ATOM 317 C PRO A 345 -9.390 21.399 3.363 1.00 0.00 C ATOM 318 O PRO A 345 -10.174 22.340 3.476 1.00 0.00 O ATOM 319 CB PRO A 345 -10.600 19.616 4.649 1.00 0.00 C ATOM 320 CG PRO A 345 -9.527 19.078 5.538 1.00 0.00 C ATOM 321 CD PRO A 345 -8.504 18.436 4.638 1.00 0.00 C ATOM 0 HA PRO A 345 -10.531 19.886 2.467 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -11.071 20.497 5.085 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.388 18.880 4.489 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -9.077 19.876 6.129 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -9.934 18.352 6.241 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.488 18.664 4.962 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.601 17.350 4.634 1.00 0.00 H new ATOM 329 N LYS A 346 -8.085 21.562 3.259 1.00 0.00 N ATOM 330 CA LYS A 346 -7.482 22.865 3.250 1.00 0.00 C ATOM 331 C LYS A 346 -6.932 23.215 1.866 1.00 0.00 C ATOM 332 O LYS A 346 -7.310 24.237 1.279 1.00 0.00 O ATOM 333 CB LYS A 346 -6.393 22.952 4.326 1.00 0.00 C ATOM 334 CG LYS A 346 -5.346 24.008 4.064 1.00 0.00 C ATOM 335 CD LYS A 346 -4.696 24.482 5.343 1.00 0.00 C ATOM 336 CE LYS A 346 -3.668 25.559 5.061 1.00 0.00 C ATOM 337 NZ LYS A 346 -3.142 26.167 6.304 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.421 20.792 3.179 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.251 23.601 3.483 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -6.864 23.154 5.288 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -5.902 21.982 4.409 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.584 23.607 3.396 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.804 24.855 3.553 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -5.457 24.869 6.021 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -4.219 23.641 5.846 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -2.844 25.132 4.490 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -4.117 26.335 4.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -2.442 26.898 6.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -3.924 26.598 6.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -2.690 25.433 6.885 1.00 0.00 H new ATOM 351 N CYS A 347 -6.067 22.361 1.331 1.00 0.00 N ATOM 352 CA CYS A 347 -5.467 22.623 0.028 1.00 0.00 C ATOM 353 C CYS A 347 -5.993 21.673 -1.041 1.00 0.00 C ATOM 354 O CYS A 347 -5.703 21.846 -2.227 1.00 0.00 O ATOM 355 CB CYS A 347 -3.947 22.544 0.113 1.00 0.00 C ATOM 356 SG CYS A 347 -3.315 20.967 0.726 1.00 0.00 S ATOM 0 H CYS A 347 -5.768 21.492 1.773 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.751 23.634 -0.265 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.530 22.729 -0.877 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.590 23.342 0.763 1.00 0.00 H new ATOM 0 HG CYS A 347 -4.067 20.547 1.700 1.00 0.00 H new ATOM 361 N HIS A 348 -6.762 20.684 -0.614 1.00 0.00 N ATOM 362 CA HIS A 348 -7.366 19.702 -1.516 1.00 0.00 C ATOM 363 C HIS A 348 -6.318 18.881 -2.244 1.00 0.00 C ATOM 364 O HIS A 348 -6.350 18.751 -3.464 1.00 0.00 O ATOM 365 CB HIS A 348 -8.316 20.371 -2.518 1.00 0.00 C ATOM 366 CG HIS A 348 -9.585 20.869 -1.902 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.806 20.414 -2.326 1.00 0.00 N ATOM 368 CD2 HIS A 348 -9.770 21.776 -0.914 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.704 21.048 -1.592 1.00 0.00 C ATOM 370 NE2 HIS A 348 -11.123 21.884 -0.722 1.00 0.00 N ATOM 0 H HIS A 348 -6.989 20.535 0.369 1.00 0.00 H new ATOM 0 HA HIS A 348 -7.948 19.022 -0.895 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -7.800 21.206 -2.992 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.560 19.658 -3.306 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -8.999 22.312 -0.380 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.771 20.909 -1.682 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -11.596 22.485 -0.047 1.00 0.00 H new ATOM 378 N VAL A 349 -5.391 18.333 -1.491 1.00 0.00 N ATOM 379 CA VAL A 349 -4.361 17.484 -2.051 1.00 0.00 C ATOM 380 C VAL A 349 -4.672 16.028 -1.722 1.00 0.00 C ATOM 381 O VAL A 349 -5.179 15.730 -0.640 1.00 0.00 O ATOM 382 CB VAL A 349 -2.947 17.860 -1.514 1.00 0.00 C ATOM 383 CG1 VAL A 349 -2.863 17.657 -0.021 1.00 0.00 C ATOM 384 CG2 VAL A 349 -1.857 17.074 -2.226 1.00 0.00 C ATOM 0 H VAL A 349 -5.329 18.461 -0.481 1.00 0.00 H new ATOM 0 HA VAL A 349 -4.352 17.629 -3.131 1.00 0.00 H new ATOM 0 HB VAL A 349 -2.787 18.918 -1.723 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -1.866 17.927 0.327 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.603 18.286 0.474 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -3.059 16.611 0.216 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -0.883 17.360 -1.828 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -2.015 16.007 -2.067 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -1.890 17.291 -3.294 1.00 0.00 H new ATOM 394 N THR A 350 -4.400 15.135 -2.653 1.00 0.00 N ATOM 395 CA THR A 350 -4.664 13.728 -2.451 1.00 0.00 C ATOM 396 C THR A 350 -3.773 13.165 -1.346 1.00 0.00 C ATOM 397 O THR A 350 -2.553 13.072 -1.496 1.00 0.00 O ATOM 398 CB THR A 350 -4.435 12.939 -3.746 1.00 0.00 C ATOM 399 OG1 THR A 350 -4.998 13.670 -4.857 1.00 0.00 O ATOM 400 CG2 THR A 350 -5.090 11.569 -3.663 1.00 0.00 C ATOM 0 H THR A 350 -3.994 15.363 -3.561 1.00 0.00 H new ATOM 0 HA THR A 350 -5.708 13.625 -2.154 1.00 0.00 H new ATOM 0 HB THR A 350 -3.363 12.807 -3.889 1.00 0.00 H new ATOM 0 HG1 THR A 350 -4.852 13.169 -5.686 1.00 0.00 H new ATOM 0 HG21 THR A 350 -4.916 11.026 -4.592 1.00 0.00 H new ATOM 0 HG22 THR A 350 -4.662 11.011 -2.830 1.00 0.00 H new ATOM 0 HG23 THR A 350 -6.162 11.687 -3.508 1.00 0.00 H new ATOM 408 N ILE A 351 -4.391 12.810 -0.237 1.00 0.00 N ATOM 409 CA ILE A 351 -3.676 12.262 0.893 1.00 0.00 C ATOM 410 C ILE A 351 -3.919 10.766 0.948 1.00 0.00 C ATOM 411 O ILE A 351 -4.350 10.182 -0.036 1.00 0.00 O ATOM 412 CB ILE A 351 -4.146 12.914 2.221 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.607 12.557 2.508 1.00 0.00 C ATOM 414 CG2 ILE A 351 -3.968 14.433 2.171 1.00 0.00 C ATOM 415 CD1 ILE A 351 -6.197 13.293 3.685 1.00 0.00 C ATOM 0 H ILE A 351 -5.398 12.894 -0.096 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.613 12.470 0.771 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.529 12.522 3.029 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.204 12.772 1.622 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.680 11.485 2.689 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.304 14.870 3.112 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -2.916 14.671 2.015 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.558 14.842 1.350 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -7.234 12.986 3.824 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.626 13.059 4.584 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -6.158 14.366 3.499 1.00 0.00 H new ATOM 427 N GLU A 352 -3.637 10.152 2.086 1.00 0.00 N ATOM 428 CA GLU A 352 -3.880 8.732 2.270 1.00 0.00 C ATOM 429 C GLU A 352 -3.719 8.357 3.726 1.00 0.00 C ATOM 430 O GLU A 352 -2.704 8.679 4.350 1.00 0.00 O ATOM 431 CB GLU A 352 -2.952 7.893 1.400 1.00 0.00 C ATOM 432 CG GLU A 352 -3.295 6.412 1.410 1.00 0.00 C ATOM 433 CD GLU A 352 -2.512 5.621 0.393 1.00 0.00 C ATOM 434 OE1 GLU A 352 -2.976 5.505 -0.755 1.00 0.00 O1- ATOM 435 OE2 GLU A 352 -1.433 5.105 0.738 1.00 0.00 O ATOM 0 H GLU A 352 -3.237 10.619 2.900 1.00 0.00 H new ATOM 0 HA GLU A 352 -4.905 8.524 1.962 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -2.994 8.262 0.375 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -1.926 8.024 1.744 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -3.104 6.007 2.404 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -4.361 6.290 1.216 1.00 0.00 H new ATOM 442 N LYS A 353 -4.731 7.688 4.265 1.00 0.00 N ATOM 443 CA LYS A 353 -4.742 7.289 5.663 1.00 0.00 C ATOM 444 C LYS A 353 -3.646 6.265 5.940 1.00 0.00 C ATOM 445 O LYS A 353 -3.386 5.373 5.121 1.00 0.00 O ATOM 446 CB LYS A 353 -6.113 6.723 6.030 1.00 0.00 C ATOM 447 CG LYS A 353 -6.330 6.487 7.516 1.00 0.00 C ATOM 448 CD LYS A 353 -6.377 7.790 8.290 1.00 0.00 C ATOM 449 CE LYS A 353 -6.735 7.557 9.750 1.00 0.00 C ATOM 450 NZ LYS A 353 -7.945 6.706 9.920 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.563 7.409 3.746 1.00 0.00 H new ATOM 0 HA LYS A 353 -4.546 8.166 6.280 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -6.881 7.407 5.669 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -6.254 5.780 5.503 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -7.262 5.941 7.666 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -5.528 5.861 7.906 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -5.409 8.288 8.226 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -7.109 8.458 7.837 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -5.892 7.086 10.255 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -6.902 8.518 10.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -8.330 6.838 10.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -8.662 6.978 9.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -7.689 5.707 9.784 1.00 0.00 H new ATOM 532 N MET A 360 -4.515 12.448 11.142 1.00 0.00 N ATOM 533 CA MET A 360 -4.086 12.568 9.764 1.00 0.00 C ATOM 534 C MET A 360 -3.510 13.950 9.482 1.00 0.00 C ATOM 535 O MET A 360 -4.080 14.969 9.863 1.00 0.00 O ATOM 536 CB MET A 360 -5.266 12.252 8.822 1.00 0.00 C ATOM 537 CG MET A 360 -5.232 12.975 7.482 1.00 0.00 C ATOM 538 SD MET A 360 -3.897 12.425 6.403 1.00 0.00 S ATOM 539 CE MET A 360 -4.489 10.806 5.952 1.00 0.00 C ATOM 0 HA MET A 360 -3.290 11.846 9.582 1.00 0.00 H new ATOM 0 HB2 MET A 360 -5.286 11.178 8.638 1.00 0.00 H new ATOM 0 HB3 MET A 360 -6.196 12.506 9.331 1.00 0.00 H new ATOM 0 HG2 MET A 360 -6.184 12.826 6.973 1.00 0.00 H new ATOM 0 HG3 MET A 360 -5.129 14.046 7.658 1.00 0.00 H new ATOM 0 HE1 MET A 360 -3.710 10.068 6.142 1.00 0.00 H new ATOM 0 HE2 MET A 360 -5.371 10.563 6.544 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.748 10.795 4.893 1.00 0.00 H new ATOM 549 N VAL A 361 -2.375 13.976 8.825 1.00 0.00 N ATOM 550 CA VAL A 361 -1.739 15.218 8.464 1.00 0.00 C ATOM 551 C VAL A 361 -1.484 15.274 6.960 1.00 0.00 C ATOM 552 O VAL A 361 -1.092 14.273 6.339 1.00 0.00 O ATOM 553 CB VAL A 361 -0.427 15.455 9.269 1.00 0.00 C ATOM 554 CG1 VAL A 361 0.487 14.253 9.200 1.00 0.00 C ATOM 555 CG2 VAL A 361 0.296 16.710 8.797 1.00 0.00 C ATOM 0 H VAL A 361 -1.870 13.141 8.528 1.00 0.00 H new ATOM 0 HA VAL A 361 -2.422 16.026 8.726 1.00 0.00 H new ATOM 0 HB VAL A 361 -0.710 15.603 10.311 1.00 0.00 H new ATOM 0 HG11 VAL A 361 1.393 14.452 9.772 1.00 0.00 H new ATOM 0 HG12 VAL A 361 -0.022 13.384 9.617 1.00 0.00 H new ATOM 0 HG13 VAL A 361 0.750 14.055 8.161 1.00 0.00 H new ATOM 0 HG21 VAL A 361 1.207 16.846 9.380 1.00 0.00 H new ATOM 0 HG22 VAL A 361 0.551 16.608 7.742 1.00 0.00 H new ATOM 0 HG23 VAL A 361 -0.353 17.576 8.931 1.00 0.00 H new ATOM 565 N CYS A 362 -1.746 16.441 6.387 1.00 0.00 N ATOM 566 CA CYS A 362 -1.599 16.684 4.959 1.00 0.00 C ATOM 567 C CYS A 362 -0.213 16.293 4.452 1.00 0.00 C ATOM 568 O CYS A 362 0.770 16.324 5.196 1.00 0.00 O ATOM 569 CB CYS A 362 -1.857 18.156 4.672 1.00 0.00 C ATOM 570 SG CYS A 362 -1.824 18.595 2.918 1.00 0.00 S ATOM 0 H CYS A 362 -2.071 17.256 6.908 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.326 16.063 4.434 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.829 18.428 5.084 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -1.110 18.752 5.197 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.450 19.721 2.741 1.00 0.00 H new ATOM 575 N ARG A 363 -0.145 15.942 3.181 1.00 0.00 N ATOM 576 CA ARG A 363 1.110 15.526 2.569 1.00 0.00 C ATOM 577 C ARG A 363 1.740 16.700 1.862 1.00 0.00 C ATOM 578 O ARG A 363 2.951 16.741 1.662 1.00 0.00 O ATOM 579 CB ARG A 363 0.888 14.398 1.552 1.00 0.00 C ATOM 580 CG ARG A 363 -0.321 13.509 1.829 1.00 0.00 C ATOM 581 CD ARG A 363 -0.305 12.909 3.236 1.00 0.00 C ATOM 582 NE ARG A 363 0.841 12.038 3.468 1.00 0.00 N ATOM 583 CZ ARG A 363 1.270 11.670 4.679 1.00 0.00 C ATOM 584 NH1 ARG A 363 0.681 12.145 5.774 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 2.294 10.835 4.796 1.00 0.00 N ATOM 0 H ARG A 363 -0.945 15.936 2.548 1.00 0.00 H new ATOM 0 HA ARG A 363 1.764 15.160 3.360 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.777 14.839 0.561 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.781 13.773 1.524 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.233 14.092 1.698 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.350 12.703 1.096 1.00 0.00 H new ATOM 0 HD2 ARG A 363 -0.297 13.715 3.969 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -1.223 12.343 3.395 1.00 0.00 H new ATOM 0 HE ARG A 363 1.347 11.687 2.655 1.00 0.00 H new ATOM 0 HH11 ARG A 363 -0.102 12.793 5.691 1.00 0.00 H new ATOM 0 HH12 ARG A 363 1.013 11.861 6.696 1.00 0.00 H new ATOM 0 HH21 ARG A 363 2.755 10.473 3.961 1.00 0.00 H new ATOM 0 HH22 ARG A 363 2.621 10.555 5.721 1.00 0.00 H new ATOM 599 N ASN A 364 0.904 17.655 1.480 1.00 0.00 N ATOM 600 CA ASN A 364 1.363 18.837 0.776 1.00 0.00 C ATOM 601 C ASN A 364 2.367 19.601 1.615 1.00 0.00 C ATOM 602 O ASN A 364 2.070 20.044 2.720 1.00 0.00 O ATOM 603 CB ASN A 364 0.172 19.725 0.380 1.00 0.00 C ATOM 604 CG ASN A 364 0.576 21.033 -0.283 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.689 21.178 -0.794 1.00 0.00 O ATOM 606 ND2 ASN A 364 -0.343 21.980 -0.309 1.00 0.00 N ATOM 0 H ASN A 364 -0.102 17.631 1.649 1.00 0.00 H new ATOM 0 HA ASN A 364 1.865 18.524 -0.140 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.474 19.169 -0.299 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.416 19.946 1.271 1.00 0.00 H new ATOM 0 HD21 ASN A 364 -0.144 22.871 -0.764 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -1.252 21.821 0.125 1.00 0.00 H new ATOM 613 N GLN A 365 3.565 19.733 1.074 1.00 0.00 N ATOM 614 CA GLN A 365 4.666 20.418 1.744 1.00 0.00 C ATOM 615 C GLN A 365 4.374 21.903 1.944 1.00 0.00 C ATOM 616 O GLN A 365 5.040 22.575 2.720 1.00 0.00 O ATOM 617 CB GLN A 365 5.974 20.236 0.962 1.00 0.00 C ATOM 618 CG GLN A 365 5.809 20.348 -0.547 1.00 0.00 C ATOM 619 CD GLN A 365 5.638 18.994 -1.234 1.00 0.00 C ATOM 620 OE1 GLN A 365 5.961 18.843 -2.411 1.00 0.00 O ATOM 621 NE2 GLN A 365 5.160 17.999 -0.496 1.00 0.00 N ATOM 0 H GLN A 365 3.807 19.368 0.153 1.00 0.00 H new ATOM 0 HA GLN A 365 4.776 19.965 2.729 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.693 20.984 1.296 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.396 19.260 1.200 1.00 0.00 H new ATOM 0 HG2 GLN A 365 4.942 20.972 -0.766 1.00 0.00 H new ATOM 0 HG3 GLN A 365 6.680 20.853 -0.965 1.00 0.00 H new ATOM 0 HE21 GLN A 365 4.903 18.164 0.477 1.00 0.00 H new ATOM 0 HE22 GLN A 365 5.050 17.070 -0.902 1.00 0.00 H new ATOM 630 N ASN A 366 3.381 22.403 1.240 1.00 0.00 N ATOM 631 CA ASN A 366 2.983 23.800 1.361 1.00 0.00 C ATOM 632 C ASN A 366 1.781 23.920 2.285 1.00 0.00 C ATOM 633 O ASN A 366 1.151 24.972 2.369 1.00 0.00 O ATOM 634 CB ASN A 366 2.629 24.382 -0.013 1.00 0.00 C ATOM 635 CG ASN A 366 3.726 24.188 -1.036 1.00 0.00 C ATOM 636 OD1 ASN A 366 4.648 24.994 -1.136 1.00 0.00 O ATOM 637 ND2 ASN A 366 3.624 23.125 -1.816 1.00 0.00 N ATOM 0 H ASN A 366 2.829 21.864 0.573 1.00 0.00 H new ATOM 0 HA ASN A 366 3.821 24.360 1.777 1.00 0.00 H new ATOM 0 HB2 ASN A 366 1.714 23.913 -0.376 1.00 0.00 H new ATOM 0 HB3 ASN A 366 2.421 25.447 0.092 1.00 0.00 H new ATOM 0 HD21 ASN A 366 4.327 22.950 -2.534 1.00 0.00 H new ATOM 0 HD22 ASN A 366 2.842 22.480 -1.700 1.00 0.00 H new ATOM 644 N CYS A 367 1.482 22.840 2.990 1.00 0.00 N ATOM 645 CA CYS A 367 0.324 22.790 3.859 1.00 0.00 C ATOM 646 C CYS A 367 0.672 22.105 5.170 1.00 0.00 C ATOM 647 O CYS A 367 0.891 22.769 6.185 1.00 0.00 O ATOM 648 CB CYS A 367 -0.809 22.046 3.157 1.00 0.00 C ATOM 649 SG CYS A 367 -2.394 22.023 4.061 1.00 0.00 S ATOM 0 H CYS A 367 2.032 21.981 2.974 1.00 0.00 H new ATOM 0 HA CYS A 367 0.002 23.807 4.081 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -0.972 22.501 2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.494 21.018 2.981 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.303 21.451 3.329 1.00 0.00 H new ATOM 654 N LYS A 368 0.745 20.767 5.130 1.00 0.00 N ATOM 655 CA LYS A 368 1.068 19.958 6.308 1.00 0.00 C ATOM 656 C LYS A 368 0.083 20.218 7.446 1.00 0.00 C ATOM 657 O LYS A 368 0.449 20.188 8.623 1.00 0.00 O ATOM 658 CB LYS A 368 2.498 20.248 6.750 1.00 0.00 C ATOM 659 CG LYS A 368 3.524 19.917 5.685 1.00 0.00 C ATOM 660 CD LYS A 368 4.812 20.702 5.866 1.00 0.00 C ATOM 661 CE LYS A 368 4.577 22.205 5.732 1.00 0.00 C ATOM 662 NZ LYS A 368 4.399 22.874 7.049 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.582 20.220 4.284 1.00 0.00 H new ATOM 0 HA LYS A 368 0.984 18.904 6.041 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.584 21.302 7.015 1.00 0.00 H new ATOM 0 HB3 LYS A 368 2.718 19.674 7.650 1.00 0.00 H new ATOM 0 HG2 LYS A 368 3.744 18.850 5.714 1.00 0.00 H new ATOM 0 HG3 LYS A 368 3.106 20.130 4.701 1.00 0.00 H new ATOM 0 HD2 LYS A 368 5.236 20.485 6.846 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.543 20.380 5.124 1.00 0.00 H new ATOM 0 HE2 LYS A 368 5.421 22.656 5.210 1.00 0.00 H new ATOM 0 HE3 LYS A 368 3.693 22.378 5.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 3.508 23.411 7.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 4.371 22.157 7.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 5.194 23.523 7.219 1.00 0.00 H new ATOM 676 N ALA A 369 -1.163 20.470 7.090 1.00 0.00 N ATOM 677 CA ALA A 369 -2.205 20.712 8.071 1.00 0.00 C ATOM 678 C ALA A 369 -2.638 19.403 8.723 1.00 0.00 C ATOM 679 O ALA A 369 -2.868 18.409 8.040 1.00 0.00 O ATOM 680 CB ALA A 369 -3.395 21.402 7.414 1.00 0.00 C ATOM 0 H ALA A 369 -1.480 20.513 6.121 1.00 0.00 H new ATOM 0 HA ALA A 369 -1.809 21.366 8.848 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -4.170 21.578 8.159 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -3.075 22.354 6.991 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -3.791 20.767 6.621 1.00 0.00 H new ATOM 686 N GLU A 370 -2.725 19.401 10.039 1.00 0.00 N ATOM 687 CA GLU A 370 -3.165 18.226 10.772 1.00 0.00 C ATOM 688 C GLU A 370 -4.665 18.307 10.999 1.00 0.00 C ATOM 689 O GLU A 370 -5.161 19.277 11.576 1.00 0.00 O ATOM 690 CB GLU A 370 -2.428 18.116 12.109 1.00 0.00 C ATOM 691 CG GLU A 370 -0.926 17.922 11.973 1.00 0.00 C ATOM 692 CD GLU A 370 -0.196 18.103 13.282 1.00 0.00 C ATOM 693 OE1 GLU A 370 -0.036 17.109 14.025 1.00 0.00 O ATOM 694 OE2 GLU A 370 0.222 19.232 13.583 1.00 0.00 O1- ATOM 0 H GLU A 370 -2.496 20.203 10.626 1.00 0.00 H new ATOM 0 HA GLU A 370 -2.936 17.335 10.187 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -2.616 19.018 12.691 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -2.842 17.280 12.673 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -0.726 16.923 11.585 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -0.536 18.631 11.243 1.00 0.00 H new ATOM 701 N PHE A 371 -5.385 17.302 10.547 1.00 0.00 N ATOM 702 CA PHE A 371 -6.832 17.297 10.659 1.00 0.00 C ATOM 703 C PHE A 371 -7.368 15.908 10.953 1.00 0.00 C ATOM 704 O PHE A 371 -6.677 14.904 10.773 1.00 0.00 O ATOM 705 CB PHE A 371 -7.485 17.857 9.379 1.00 0.00 C ATOM 706 CG PHE A 371 -6.974 17.254 8.099 1.00 0.00 C ATOM 707 CD1 PHE A 371 -7.568 16.128 7.558 1.00 0.00 C ATOM 708 CD2 PHE A 371 -5.900 17.824 7.435 1.00 0.00 C ATOM 709 CE1 PHE A 371 -7.098 15.580 6.382 1.00 0.00 C ATOM 710 CE2 PHE A 371 -5.427 17.279 6.260 1.00 0.00 C ATOM 711 CZ PHE A 371 -6.025 16.159 5.734 1.00 0.00 C ATOM 0 H PHE A 371 -4.993 16.475 10.097 1.00 0.00 H new ATOM 0 HA PHE A 371 -7.091 17.942 11.498 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.562 17.697 9.436 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -7.325 18.935 9.347 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -8.408 15.673 8.061 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -5.428 18.706 7.842 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -7.569 14.700 5.969 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -4.587 17.732 5.754 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.656 15.732 4.814 1.00 0.00 H new ATOM 721 N CYS A 372 -8.600 15.861 11.399 1.00 0.00 N ATOM 722 CA CYS A 372 -9.257 14.615 11.680 1.00 0.00 C ATOM 723 C CYS A 372 -9.724 14.004 10.384 1.00 0.00 C ATOM 724 O CYS A 372 -10.651 14.495 9.770 1.00 0.00 O ATOM 725 CB CYS A 372 -10.449 14.847 12.609 1.00 0.00 C ATOM 726 SG CYS A 372 -11.333 13.326 13.102 1.00 0.00 S ATOM 0 H CYS A 372 -9.172 16.687 11.576 1.00 0.00 H new ATOM 0 HA CYS A 372 -8.560 13.938 12.174 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -10.100 15.356 13.507 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -11.153 15.517 12.116 1.00 0.00 H new ATOM 0 HG CYS A 372 -12.322 13.634 13.888 1.00 0.00 H new ATOM 731 N TRP A 373 -9.059 12.953 9.959 1.00 0.00 N ATOM 732 CA TRP A 373 -9.400 12.261 8.720 1.00 0.00 C ATOM 733 C TRP A 373 -10.886 11.883 8.654 1.00 0.00 C ATOM 734 O TRP A 373 -11.501 11.958 7.588 1.00 0.00 O ATOM 735 CB TRP A 373 -8.526 11.011 8.565 1.00 0.00 C ATOM 736 CG TRP A 373 -9.082 9.975 7.631 1.00 0.00 C ATOM 737 CD1 TRP A 373 -9.979 9.007 7.949 1.00 0.00 C ATOM 738 CD2 TRP A 373 -8.778 9.802 6.243 1.00 0.00 C ATOM 739 NE1 TRP A 373 -10.252 8.235 6.855 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.528 8.697 5.794 1.00 0.00 C ATOM 741 CE3 TRP A 373 -7.950 10.463 5.341 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.473 8.244 4.482 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -7.897 10.011 4.037 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.654 8.911 3.620 1.00 0.00 C ATOM 0 H TRP A 373 -8.266 12.548 10.457 1.00 0.00 H new ATOM 0 HA TRP A 373 -9.208 12.948 7.896 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -7.542 11.313 8.208 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -8.384 10.558 9.546 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -10.415 8.867 8.927 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -10.893 7.442 6.835 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.361 11.312 5.654 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -10.057 7.396 4.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.260 10.516 3.326 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.588 8.583 2.593 1.00 0.00 H new ATOM 755 N VAL A 374 -11.447 11.487 9.791 1.00 0.00 N ATOM 756 CA VAL A 374 -12.838 11.030 9.859 1.00 0.00 C ATOM 757 C VAL A 374 -13.807 12.076 9.322 1.00 0.00 C ATOM 758 O VAL A 374 -14.417 11.894 8.264 1.00 0.00 O ATOM 759 CB VAL A 374 -13.241 10.667 11.306 1.00 0.00 C ATOM 760 CG1 VAL A 374 -14.694 10.213 11.374 1.00 0.00 C ATOM 761 CG2 VAL A 374 -12.325 9.591 11.854 1.00 0.00 C ATOM 0 H VAL A 374 -10.959 11.472 10.687 1.00 0.00 H new ATOM 0 HA VAL A 374 -12.899 10.140 9.232 1.00 0.00 H new ATOM 0 HB VAL A 374 -13.139 11.562 11.920 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -14.950 9.964 12.404 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -15.343 11.015 11.023 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -14.830 9.334 10.744 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -12.621 9.346 12.874 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -12.397 8.700 11.231 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -11.297 9.953 11.852 1.00 0.00 H new ATOM 771 N CYS A 375 -13.928 13.174 10.041 1.00 0.00 N ATOM 772 CA CYS A 375 -14.856 14.222 9.680 1.00 0.00 C ATOM 773 C CYS A 375 -14.205 15.244 8.758 1.00 0.00 C ATOM 774 O CYS A 375 -14.872 16.165 8.275 1.00 0.00 O ATOM 775 CB CYS A 375 -15.380 14.903 10.946 1.00 0.00 C ATOM 776 SG CYS A 375 -14.075 15.462 12.090 1.00 0.00 S ATOM 0 H CYS A 375 -13.389 13.363 10.886 1.00 0.00 H new ATOM 0 HA CYS A 375 -15.689 13.773 9.139 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -15.987 15.761 10.658 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -16.036 14.210 11.472 1.00 0.00 H new ATOM 0 HG CYS A 375 -13.321 14.454 12.414 1.00 0.00 H new ATOM 781 N LEU A 376 -12.907 15.067 8.508 1.00 0.00 N ATOM 782 CA LEU A 376 -12.122 16.016 7.705 1.00 0.00 C ATOM 783 C LEU A 376 -12.144 17.403 8.335 1.00 0.00 C ATOM 784 O LEU A 376 -12.021 18.416 7.644 1.00 0.00 O ATOM 785 CB LEU A 376 -12.608 16.067 6.247 1.00 0.00 C ATOM 786 CG LEU A 376 -12.151 14.921 5.346 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.740 15.077 3.954 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.629 14.866 5.279 1.00 0.00 C ATOM 0 H LEU A 376 -12.371 14.270 8.851 1.00 0.00 H new ATOM 0 HA LEU A 376 -11.092 15.661 7.691 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.698 16.088 6.249 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -12.272 17.005 5.806 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.509 13.983 5.771 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.406 14.253 3.323 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -13.828 15.068 4.016 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -12.409 16.022 3.523 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.323 14.043 4.633 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -10.248 15.805 4.877 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -10.226 14.710 6.280 1.00 0.00 H new