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= 0.0966 USER MOD Set 1.2: A 375 CYS SG : rot -55:sc= 0.508 USER MOD Set 2.1: A 344 CYS SG : rot 64:sc= 0.152! USER MOD Set 2.2: A 347 CYS SG : rot -41:sc= 1.2 USER MOD Set 2.3: A 362 CYS SG : rot 127:sc= -2.35! USER MOD Set 2.4: A 364 ASN : amide:sc= 2.21 K(o=2.3,f=-4.9!) USER MOD Set 2.5: A 366 ASN : amide:sc= 1.03 K(o=2.3,f=0.36) USER MOD Set 2.6: A 367 CYS SG : rot -167:sc= 0.0435 USER MOD Single : A 341 THR OG1 : rot 14:sc= 0.739 USER MOD Single : A 342 LYS NZ :NH3+ -159:sc= 1.19 (180deg=1.05) USER MOD Single : A 346 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 348 HIS : no HD1:sc= -0.122 X(o=-0.12,f=0) USER MOD Single : A 350 THR OG1 : rot 180:sc=0.000849 USER MOD Single : A 353 LYS NZ :NH3+ -157:sc= -0.33 (180deg=-1.02) USER MOD Single : A 360 MET CE :methyl -122:sc= -2.59! (180deg=-6.99!) USER MOD Single : A 365 GLN :FLIP amide:sc= -0.475 F(o=-4.3!,f=-0.48) USER MOD Single : A 368 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.694 6.713 -0.545 1.00 0.00 N ATOM 255 CA THR A 341 -8.806 7.777 -0.156 1.00 0.00 C ATOM 256 C THR A 341 -9.545 9.109 -0.219 1.00 0.00 C ATOM 257 O THR A 341 -10.659 9.173 -0.718 1.00 0.00 O ATOM 258 CB THR A 341 -7.568 7.822 -1.079 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.431 6.571 -1.771 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.318 8.057 -0.267 1.00 0.00 C ATOM 0 HA THR A 341 -8.469 7.593 0.864 1.00 0.00 H new ATOM 0 HB THR A 341 -7.702 8.635 -1.793 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.260 6.055 -1.682 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.453 8.086 -0.930 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.401 9.006 0.263 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.195 7.249 0.454 1.00 0.00 H new ATOM 268 N LYS A 342 -8.940 10.161 0.306 1.00 0.00 N ATOM 269 CA LYS A 342 -9.554 11.479 0.279 1.00 0.00 C ATOM 270 C LYS A 342 -8.494 12.543 0.077 1.00 0.00 C ATOM 271 O LYS A 342 -7.310 12.230 -0.072 1.00 0.00 O ATOM 272 CB LYS A 342 -10.372 11.754 1.564 1.00 0.00 C ATOM 273 CG LYS A 342 -11.517 10.769 1.775 1.00 0.00 C ATOM 274 CD LYS A 342 -12.551 11.262 2.779 1.00 0.00 C ATOM 275 CE LYS A 342 -11.988 11.396 4.183 1.00 0.00 C ATOM 276 NZ LYS A 342 -13.071 11.509 5.195 1.00 0.00 N1+ ATOM 0 H LYS A 342 -8.025 10.129 0.756 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.249 11.510 -0.560 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.705 11.715 2.426 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.776 12.765 1.519 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -12.007 10.581 0.820 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -11.111 9.817 2.118 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -12.936 12.228 2.453 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.394 10.571 2.795 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.365 10.531 4.410 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.345 12.275 4.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.693 11.944 6.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.839 12.100 4.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.439 10.562 5.416 1.00 0.00 H new ATOM 290 N GLU A 343 -8.912 13.787 0.067 1.00 0.00 N ATOM 291 CA GLU A 343 -8.000 14.894 -0.143 1.00 0.00 C ATOM 292 C GLU A 343 -8.036 15.849 1.028 1.00 0.00 C ATOM 293 O GLU A 343 -8.946 15.794 1.865 1.00 0.00 O ATOM 294 CB GLU A 343 -8.364 15.642 -1.420 1.00 0.00 C ATOM 295 CG GLU A 343 -8.292 14.792 -2.670 1.00 0.00 C ATOM 296 CD GLU A 343 -9.120 15.355 -3.793 1.00 0.00 C ATOM 297 OE1 GLU A 343 -8.626 16.221 -4.527 1.00 0.00 O1- ATOM 298 OE2 GLU A 343 -10.279 14.925 -3.948 1.00 0.00 O ATOM 0 H GLU A 343 -9.885 14.062 0.203 1.00 0.00 H new ATOM 0 HA GLU A 343 -6.992 14.488 -0.235 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.374 16.040 -1.321 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.695 16.495 -1.533 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.254 14.711 -2.992 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -8.634 13.783 -2.440 1.00 0.00 H new ATOM 305 N CYS A 344 -7.043 16.716 1.085 1.00 0.00 N ATOM 306 CA CYS A 344 -6.958 17.723 2.115 1.00 0.00 C ATOM 307 C CYS A 344 -8.094 18.719 1.959 1.00 0.00 C ATOM 308 O CYS A 344 -8.345 19.216 0.863 1.00 0.00 O ATOM 309 CB CYS A 344 -5.610 18.443 2.026 1.00 0.00 C ATOM 310 SG CYS A 344 -5.357 19.767 3.256 1.00 0.00 S ATOM 0 H CYS A 344 -6.274 16.739 0.416 1.00 0.00 H new ATOM 0 HA CYS A 344 -7.040 17.245 3.091 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.814 17.707 2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.509 18.871 1.029 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.350 19.254 4.450 1.00 0.00 H new ATOM 315 N PRO A 345 -8.795 19.024 3.044 1.00 0.00 N ATOM 316 CA PRO A 345 -9.883 19.986 3.023 1.00 0.00 C ATOM 317 C PRO A 345 -9.358 21.421 3.078 1.00 0.00 C ATOM 318 O PRO A 345 -10.117 22.372 3.278 1.00 0.00 O ATOM 319 CB PRO A 345 -10.671 19.640 4.284 1.00 0.00 C ATOM 320 CG PRO A 345 -9.647 19.110 5.230 1.00 0.00 C ATOM 321 CD PRO A 345 -8.591 18.445 4.383 1.00 0.00 C ATOM 0 HA PRO A 345 -10.481 19.935 2.113 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -11.172 20.518 4.692 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.443 18.899 4.079 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -9.217 19.914 5.827 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -10.092 18.399 5.926 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.589 18.651 4.759 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.711 17.362 4.372 1.00 0.00 H new ATOM 329 N LYS A 346 -8.053 21.563 2.918 1.00 0.00 N ATOM 330 CA LYS A 346 -7.422 22.854 2.920 1.00 0.00 C ATOM 331 C LYS A 346 -6.793 23.174 1.562 1.00 0.00 C ATOM 332 O LYS A 346 -7.105 24.201 0.957 1.00 0.00 O ATOM 333 CB LYS A 346 -6.394 22.943 4.052 1.00 0.00 C ATOM 334 CG LYS A 346 -5.298 23.947 3.800 1.00 0.00 C ATOM 335 CD LYS A 346 -4.621 24.382 5.074 1.00 0.00 C ATOM 336 CE LYS A 346 -3.529 25.379 4.772 1.00 0.00 C ATOM 337 NZ LYS A 346 -2.836 25.832 5.994 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.410 20.783 2.784 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.189 23.607 3.099 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -6.908 23.204 4.977 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -5.947 21.960 4.202 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.558 23.514 3.127 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.715 24.819 3.296 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -5.352 24.827 5.749 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -4.201 23.516 5.585 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -2.806 24.929 4.092 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -3.957 26.240 4.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -2.094 26.515 5.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -3.520 26.285 6.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -2.405 25.015 6.472 1.00 0.00 H new ATOM 351 N CYS A 347 -5.924 22.299 1.078 1.00 0.00 N ATOM 352 CA CYS A 347 -5.256 22.545 -0.195 1.00 0.00 C ATOM 353 C CYS A 347 -5.733 21.585 -1.281 1.00 0.00 C ATOM 354 O CYS A 347 -5.262 21.645 -2.421 1.00 0.00 O ATOM 355 CB CYS A 347 -3.739 22.476 -0.028 1.00 0.00 C ATOM 356 SG CYS A 347 -3.125 20.914 0.652 1.00 0.00 S ATOM 0 H CYS A 347 -5.667 21.425 1.537 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.522 23.552 -0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.272 22.643 -0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.421 23.290 0.623 1.00 0.00 H new ATOM 0 HG CYS A 347 -3.916 20.514 1.603 1.00 0.00 H new ATOM 361 N HIS A 348 -6.658 20.701 -0.916 1.00 0.00 N ATOM 362 CA HIS A 348 -7.258 19.740 -1.851 1.00 0.00 C ATOM 363 C HIS A 348 -6.202 18.839 -2.486 1.00 0.00 C ATOM 364 O HIS A 348 -6.221 18.588 -3.691 1.00 0.00 O ATOM 365 CB HIS A 348 -8.079 20.464 -2.935 1.00 0.00 C ATOM 366 CG HIS A 348 -9.267 21.221 -2.399 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.552 20.900 -2.772 1.00 0.00 N ATOM 368 CD2 HIS A 348 -9.307 22.271 -1.541 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.337 21.761 -2.135 1.00 0.00 C ATOM 370 NE2 HIS A 348 -10.627 22.604 -1.381 1.00 0.00 N ATOM 0 H HIS A 348 -7.016 20.627 0.036 1.00 0.00 H new ATOM 0 HA HIS A 348 -7.933 19.105 -1.277 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -7.428 21.158 -3.466 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.426 19.731 -3.664 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -8.461 22.752 -1.073 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.414 21.777 -2.216 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -10.997 23.354 -0.797 1.00 0.00 H new ATOM 378 N VAL A 349 -5.292 18.342 -1.668 1.00 0.00 N ATOM 379 CA VAL A 349 -4.243 17.466 -2.151 1.00 0.00 C ATOM 380 C VAL A 349 -4.598 16.023 -1.838 1.00 0.00 C ATOM 381 O VAL A 349 -5.131 15.736 -0.768 1.00 0.00 O ATOM 382 CB VAL A 349 -2.852 17.815 -1.533 1.00 0.00 C ATOM 383 CG1 VAL A 349 -2.850 17.610 -0.037 1.00 0.00 C ATOM 384 CG2 VAL A 349 -1.741 17.006 -2.186 1.00 0.00 C ATOM 0 H VAL A 349 -5.259 18.531 -0.666 1.00 0.00 H new ATOM 0 HA VAL A 349 -4.166 17.607 -3.229 1.00 0.00 H new ATOM 0 HB VAL A 349 -2.663 18.870 -1.729 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -1.868 17.861 0.363 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.603 18.252 0.419 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -3.078 16.568 0.188 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -0.785 17.271 -1.735 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -1.930 15.943 -2.038 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -1.711 17.224 -3.254 1.00 0.00 H new ATOM 394 N THR A 350 -4.342 15.127 -2.772 1.00 0.00 N ATOM 395 CA THR A 350 -4.614 13.726 -2.555 1.00 0.00 C ATOM 396 C THR A 350 -3.728 13.191 -1.434 1.00 0.00 C ATOM 397 O THR A 350 -2.503 13.139 -1.563 1.00 0.00 O ATOM 398 CB THR A 350 -4.369 12.911 -3.833 1.00 0.00 C ATOM 399 OG1 THR A 350 -4.948 13.595 -4.955 1.00 0.00 O ATOM 400 CG2 THR A 350 -4.995 11.531 -3.710 1.00 0.00 C ATOM 0 H THR A 350 -3.947 15.348 -3.686 1.00 0.00 H new ATOM 0 HA THR A 350 -5.663 13.625 -2.275 1.00 0.00 H new ATOM 0 HB THR A 350 -3.294 12.801 -3.978 1.00 0.00 H new ATOM 0 HG1 THR A 350 -4.790 13.076 -5.771 1.00 0.00 H new ATOM 0 HG21 THR A 350 -4.812 10.966 -4.624 1.00 0.00 H new ATOM 0 HG22 THR A 350 -4.553 11.005 -2.864 1.00 0.00 H new ATOM 0 HG23 THR A 350 -6.069 11.631 -3.554 1.00 0.00 H new ATOM 408 N ILE A 351 -4.347 12.823 -0.334 1.00 0.00 N ATOM 409 CA ILE A 351 -3.628 12.308 0.803 1.00 0.00 C ATOM 410 C ILE A 351 -3.874 10.819 0.907 1.00 0.00 C ATOM 411 O ILE A 351 -4.358 10.211 -0.036 1.00 0.00 O ATOM 412 CB ILE A 351 -4.091 12.994 2.119 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.538 12.610 2.438 1.00 0.00 C ATOM 414 CG2 ILE A 351 -3.951 14.513 2.020 1.00 0.00 C ATOM 415 CD1 ILE A 351 -6.140 13.372 3.593 1.00 0.00 C ATOM 0 H ILE A 351 -5.358 12.873 -0.206 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.567 12.513 0.664 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.450 12.646 2.929 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.150 12.774 1.551 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.579 11.544 2.660 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.281 14.970 2.953 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -2.908 14.771 1.839 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.564 14.882 1.198 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -7.166 13.040 3.753 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.555 13.189 4.494 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -6.135 14.438 3.368 1.00 0.00 H new ATOM 427 N GLU A 352 -3.541 10.242 2.040 1.00 0.00 N ATOM 428 CA GLU A 352 -3.795 8.842 2.287 1.00 0.00 C ATOM 429 C GLU A 352 -3.774 8.574 3.769 1.00 0.00 C ATOM 430 O GLU A 352 -2.835 8.970 4.468 1.00 0.00 O ATOM 431 CB GLU A 352 -2.796 7.940 1.578 1.00 0.00 C ATOM 432 CG GLU A 352 -3.169 6.472 1.694 1.00 0.00 C ATOM 433 CD GLU A 352 -2.176 5.545 1.051 1.00 0.00 C ATOM 434 OE1 GLU A 352 -1.029 5.472 1.535 1.00 0.00 O ATOM 435 OE2 GLU A 352 -2.548 4.845 0.093 1.00 0.00 O1- ATOM 0 H GLU A 352 -3.088 10.729 2.813 1.00 0.00 H new ATOM 0 HA GLU A 352 -4.781 8.611 1.883 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -2.741 8.218 0.525 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -1.804 8.096 2.001 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -3.265 6.213 2.748 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -4.146 6.317 1.237 1.00 0.00 H new ATOM 442 N LYS A 353 -4.809 7.914 4.248 1.00 0.00 N ATOM 443 CA LYS A 353 -4.958 7.633 5.659 1.00 0.00 C ATOM 444 C LYS A 353 -3.860 6.713 6.179 1.00 0.00 C ATOM 445 O LYS A 353 -3.418 5.793 5.492 1.00 0.00 O ATOM 446 CB LYS A 353 -6.332 7.029 5.928 1.00 0.00 C ATOM 447 CG LYS A 353 -6.586 6.667 7.381 1.00 0.00 C ATOM 448 CD LYS A 353 -6.650 7.888 8.278 1.00 0.00 C ATOM 449 CE LYS A 353 -7.106 7.500 9.672 1.00 0.00 C ATOM 450 NZ LYS A 353 -8.326 6.645 9.647 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.570 7.558 3.669 1.00 0.00 H new ATOM 0 HA LYS A 353 -4.867 8.577 6.196 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -7.096 7.736 5.604 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -6.447 6.133 5.318 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -7.523 6.114 7.457 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -5.795 6.003 7.731 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -5.669 8.361 8.328 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -7.337 8.621 7.855 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -6.302 6.968 10.181 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -7.308 8.401 10.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -8.822 6.721 10.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -8.956 6.961 8.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -8.053 5.655 9.483 1.00 0.00 H new ATOM 532 N MET A 360 -4.635 12.403 11.024 1.00 0.00 N ATOM 533 CA MET A 360 -4.257 12.594 9.641 1.00 0.00 C ATOM 534 C MET A 360 -3.576 13.948 9.420 1.00 0.00 C ATOM 535 O MET A 360 -4.115 15.003 9.766 1.00 0.00 O ATOM 536 CB MET A 360 -5.484 12.421 8.725 1.00 0.00 C ATOM 537 CG MET A 360 -5.407 13.180 7.407 1.00 0.00 C ATOM 538 SD MET A 360 -4.032 12.657 6.369 1.00 0.00 S ATOM 539 CE MET A 360 -4.531 10.999 5.977 1.00 0.00 C ATOM 0 HA MET A 360 -3.525 11.830 9.381 1.00 0.00 H new ATOM 0 HB2 MET A 360 -5.613 11.360 8.511 1.00 0.00 H new ATOM 0 HB3 MET A 360 -6.373 12.748 9.265 1.00 0.00 H new ATOM 0 HG2 MET A 360 -6.340 13.042 6.860 1.00 0.00 H new ATOM 0 HG3 MET A 360 -5.313 14.246 7.614 1.00 0.00 H new ATOM 0 HE1 MET A 360 -3.761 10.300 6.305 1.00 0.00 H new ATOM 0 HE2 MET A 360 -5.468 10.771 6.485 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.671 10.906 4.900 1.00 0.00 H new ATOM 549 N VAL A 361 -2.382 13.897 8.858 1.00 0.00 N ATOM 550 CA VAL A 361 -1.622 15.088 8.540 1.00 0.00 C ATOM 551 C VAL A 361 -1.442 15.184 7.026 1.00 0.00 C ATOM 552 O VAL A 361 -1.108 14.184 6.368 1.00 0.00 O ATOM 553 CB VAL A 361 -0.230 15.066 9.217 1.00 0.00 C ATOM 554 CG1 VAL A 361 0.520 16.365 8.960 1.00 0.00 C ATOM 555 CG2 VAL A 361 -0.365 14.807 10.712 1.00 0.00 C ATOM 0 H VAL A 361 -1.913 13.026 8.610 1.00 0.00 H new ATOM 0 HA VAL A 361 -2.172 15.952 8.913 1.00 0.00 H new ATOM 0 HB VAL A 361 0.348 14.252 8.779 1.00 0.00 H new ATOM 0 HG11 VAL A 361 1.495 16.325 9.446 1.00 0.00 H new ATOM 0 HG12 VAL A 361 0.655 16.501 7.887 1.00 0.00 H new ATOM 0 HG13 VAL A 361 -0.052 17.201 9.363 1.00 0.00 H new ATOM 0 HG21 VAL A 361 0.624 14.795 11.170 1.00 0.00 H new ATOM 0 HG22 VAL A 361 -0.965 15.596 11.165 1.00 0.00 H new ATOM 0 HG23 VAL A 361 -0.850 13.844 10.872 1.00 0.00 H new ATOM 565 N CYS A 362 -1.681 16.373 6.479 1.00 0.00 N ATOM 566 CA CYS A 362 -1.564 16.615 5.043 1.00 0.00 C ATOM 567 C CYS A 362 -0.188 16.209 4.513 1.00 0.00 C ATOM 568 O CYS A 362 0.811 16.249 5.236 1.00 0.00 O ATOM 569 CB CYS A 362 -1.825 18.086 4.740 1.00 0.00 C ATOM 570 SG CYS A 362 -1.843 18.492 2.972 1.00 0.00 S ATOM 0 H CYS A 362 -1.960 17.194 7.016 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.310 16.001 4.539 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.783 18.370 5.176 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -1.060 18.687 5.231 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.946 19.116 2.681 1.00 0.00 H new ATOM 575 N ARG A 363 -0.147 15.831 3.245 1.00 0.00 N ATOM 576 CA ARG A 363 1.097 15.397 2.620 1.00 0.00 C ATOM 577 C ARG A 363 1.749 16.572 1.931 1.00 0.00 C ATOM 578 O ARG A 363 2.958 16.586 1.703 1.00 0.00 O ATOM 579 CB ARG A 363 0.847 14.292 1.582 1.00 0.00 C ATOM 580 CG ARG A 363 -0.383 13.428 1.843 1.00 0.00 C ATOM 581 CD ARG A 363 -0.375 12.792 3.233 1.00 0.00 C ATOM 582 NE ARG A 363 0.712 11.840 3.413 1.00 0.00 N ATOM 583 CZ ARG A 363 1.220 11.504 4.598 1.00 0.00 C ATOM 584 NH1 ARG A 363 0.751 12.065 5.715 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 2.198 10.610 4.668 1.00 0.00 N ATOM 0 H ARG A 363 -0.959 15.815 2.627 1.00 0.00 H new ATOM 0 HA ARG A 363 1.746 15.001 3.401 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.746 14.753 0.600 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.724 13.646 1.543 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.280 14.038 1.732 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.436 12.643 1.089 1.00 0.00 H new ATOM 0 HD2 ARG A 363 -0.293 13.576 3.986 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -1.326 12.287 3.401 1.00 0.00 H new ATOM 0 HE ARG A 363 1.109 11.404 2.581 1.00 0.00 H new ATOM 0 HH11 ARG A 363 0.001 12.754 5.663 1.00 0.00 H new ATOM 0 HH12 ARG A 363 1.143 11.805 6.620 1.00 0.00 H new ATOM 0 HH21 ARG A 363 2.559 10.182 3.816 1.00 0.00 H new ATOM 0 HH22 ARG A 363 2.589 10.351 5.574 1.00 0.00 H new ATOM 599 N ASN A 364 0.934 17.558 1.587 1.00 0.00 N ATOM 600 CA ASN A 364 1.415 18.750 0.926 1.00 0.00 C ATOM 601 C ASN A 364 2.376 19.498 1.828 1.00 0.00 C ATOM 602 O ASN A 364 2.011 19.957 2.903 1.00 0.00 O ATOM 603 CB ASN A 364 0.241 19.645 0.503 1.00 0.00 C ATOM 604 CG ASN A 364 0.672 20.964 -0.114 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.785 21.096 -0.630 1.00 0.00 O ATOM 606 ND2 ASN A 364 -0.220 21.932 -0.091 1.00 0.00 N ATOM 0 H ASN A 364 -0.071 17.550 1.759 1.00 0.00 H new ATOM 0 HA ASN A 364 1.953 18.458 0.024 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.378 19.104 -0.213 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.382 19.848 1.374 1.00 0.00 H new ATOM 0 HD21 ASN A 364 -0.003 22.836 -0.511 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -1.128 21.778 0.347 1.00 0.00 H new ATOM 613 N GLN A 365 3.607 19.598 1.377 1.00 0.00 N ATOM 614 CA GLN A 365 4.679 20.268 2.115 1.00 0.00 C ATOM 615 C GLN A 365 4.427 21.766 2.242 1.00 0.00 C ATOM 616 O GLN A 365 5.102 22.455 2.995 1.00 0.00 O ATOM 617 CB GLN A 365 6.025 20.025 1.434 1.00 0.00 C ATOM 618 CG GLN A 365 5.972 20.172 -0.078 1.00 0.00 C ATOM 619 CD GLN A 365 5.756 18.853 -0.809 1.00 0.00 C ATOM 620 OE1 GLN A 365 5.203 17.862 -0.123 1.00 0.00 O flip ATOM 621 NE2 GLN A 365 6.118 18.721 -1.975 1.00 0.00 N flip ATOM 0 H GLN A 365 3.905 19.216 0.479 1.00 0.00 H new ATOM 0 HA GLN A 365 4.698 19.844 3.119 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.758 20.726 1.834 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.374 19.022 1.682 1.00 0.00 H new ATOM 0 HG2 GLN A 365 5.168 20.860 -0.340 1.00 0.00 H new ATOM 0 HG3 GLN A 365 6.902 20.622 -0.424 1.00 0.00 H new ATOM 0 HE21 GLN A 365 6.540 19.507 -2.470 1.00 0.00 H new ATOM 0 HE22 GLN A 365 5.997 17.826 -2.448 1.00 0.00 H new ATOM 630 N ASN A 366 3.470 22.261 1.497 1.00 0.00 N ATOM 631 CA ASN A 366 3.098 23.664 1.563 1.00 0.00 C ATOM 632 C ASN A 366 1.885 23.823 2.466 1.00 0.00 C ATOM 633 O ASN A 366 1.305 24.906 2.572 1.00 0.00 O ATOM 634 CB ASN A 366 2.768 24.202 0.165 1.00 0.00 C ATOM 635 CG ASN A 366 3.872 23.960 -0.841 1.00 0.00 C ATOM 636 OD1 ASN A 366 4.793 24.756 -0.971 1.00 0.00 O ATOM 637 ND2 ASN A 366 3.775 22.865 -1.574 1.00 0.00 N ATOM 0 H ASN A 366 2.927 21.713 0.830 1.00 0.00 H new ATOM 0 HA ASN A 366 3.938 24.230 1.966 1.00 0.00 H new ATOM 0 HB2 ASN A 366 1.851 23.732 -0.191 1.00 0.00 H new ATOM 0 HB3 ASN A 366 2.573 25.272 0.231 1.00 0.00 H new ATOM 0 HD21 ASN A 366 4.483 22.658 -2.278 1.00 0.00 H new ATOM 0 HD22 ASN A 366 2.992 22.226 -1.435 1.00 0.00 H new ATOM 644 N CYS A 367 1.521 22.738 3.139 1.00 0.00 N ATOM 645 CA CYS A 367 0.336 22.710 3.969 1.00 0.00 C ATOM 646 C CYS A 367 0.622 22.009 5.284 1.00 0.00 C ATOM 647 O CYS A 367 0.802 22.662 6.316 1.00 0.00 O ATOM 648 CB CYS A 367 -0.784 21.988 3.225 1.00 0.00 C ATOM 649 SG CYS A 367 -2.379 21.926 4.099 1.00 0.00 S ATOM 0 H CYS A 367 2.040 21.860 3.121 1.00 0.00 H new ATOM 0 HA CYS A 367 0.030 23.733 4.186 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -0.934 22.477 2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.462 20.968 3.017 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.160 21.065 3.517 1.00 0.00 H new ATOM 654 N LYS A 368 0.677 20.674 5.235 1.00 0.00 N ATOM 655 CA LYS A 368 0.939 19.846 6.411 1.00 0.00 C ATOM 656 C LYS A 368 -0.097 20.096 7.505 1.00 0.00 C ATOM 657 O LYS A 368 0.180 19.917 8.693 1.00 0.00 O ATOM 658 CB LYS A 368 2.347 20.113 6.925 1.00 0.00 C ATOM 659 CG LYS A 368 3.427 19.764 5.913 1.00 0.00 C ATOM 660 CD LYS A 368 4.716 20.494 6.208 1.00 0.00 C ATOM 661 CE LYS A 368 4.599 21.969 5.863 1.00 0.00 C ATOM 662 NZ LYS A 368 5.708 22.775 6.434 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.541 20.139 4.377 1.00 0.00 H new ATOM 0 HA LYS A 368 0.861 18.798 6.122 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.436 21.166 7.194 1.00 0.00 H new ATOM 0 HB3 LYS A 368 2.511 19.537 7.836 1.00 0.00 H new ATOM 0 HG2 LYS A 368 3.605 18.689 5.925 1.00 0.00 H new ATOM 0 HG3 LYS A 368 3.084 20.019 4.910 1.00 0.00 H new ATOM 0 HD2 LYS A 368 4.968 20.383 7.263 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.530 20.047 5.637 1.00 0.00 H new ATOM 0 HE2 LYS A 368 4.589 22.086 4.779 1.00 0.00 H new ATOM 0 HE3 LYS A 368 3.648 22.351 6.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 5.583 23.773 6.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 5.703 22.687 7.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 6.616 22.430 6.061 1.00 0.00 H new ATOM 676 N ALA A 369 -1.293 20.502 7.092 1.00 0.00 N ATOM 677 CA ALA A 369 -2.379 20.767 8.017 1.00 0.00 C ATOM 678 C ALA A 369 -2.800 19.491 8.732 1.00 0.00 C ATOM 679 O ALA A 369 -2.872 18.424 8.124 1.00 0.00 O ATOM 680 CB ALA A 369 -3.566 21.380 7.280 1.00 0.00 C ATOM 0 H ALA A 369 -1.532 20.655 6.112 1.00 0.00 H new ATOM 0 HA ALA A 369 -2.027 21.478 8.764 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -4.373 21.573 7.987 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -3.260 22.316 6.813 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -3.914 20.689 6.512 1.00 0.00 H new ATOM 686 N GLU A 370 -3.057 19.600 10.017 1.00 0.00 N ATOM 687 CA GLU A 370 -3.480 18.458 10.801 1.00 0.00 C ATOM 688 C GLU A 370 -4.985 18.478 10.964 1.00 0.00 C ATOM 689 O GLU A 370 -5.542 19.388 11.591 1.00 0.00 O ATOM 690 CB GLU A 370 -2.796 18.457 12.164 1.00 0.00 C ATOM 691 CG GLU A 370 -1.282 18.458 12.078 1.00 0.00 C ATOM 692 CD GLU A 370 -0.624 18.368 13.431 1.00 0.00 C ATOM 693 OE1 GLU A 370 -0.566 19.392 14.145 1.00 0.00 O ATOM 694 OE2 GLU A 370 -0.149 17.274 13.784 1.00 0.00 O1- ATOM 0 H GLU A 370 -2.980 20.470 10.543 1.00 0.00 H new ATOM 0 HA GLU A 370 -3.192 17.547 10.277 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -3.121 19.332 12.726 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -3.120 17.580 12.724 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -0.956 17.619 11.463 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -0.951 19.368 11.577 1.00 0.00 H new ATOM 701 N PHE A 371 -5.641 17.491 10.404 1.00 0.00 N ATOM 702 CA PHE A 371 -7.084 17.429 10.446 1.00 0.00 C ATOM 703 C PHE A 371 -7.575 16.017 10.706 1.00 0.00 C ATOM 704 O PHE A 371 -6.888 15.037 10.411 1.00 0.00 O ATOM 705 CB PHE A 371 -7.694 17.981 9.143 1.00 0.00 C ATOM 706 CG PHE A 371 -7.126 17.384 7.885 1.00 0.00 C ATOM 707 CD1 PHE A 371 -6.008 17.939 7.287 1.00 0.00 C ATOM 708 CD2 PHE A 371 -7.712 16.275 7.300 1.00 0.00 C ATOM 709 CE1 PHE A 371 -5.483 17.400 6.132 1.00 0.00 C ATOM 710 CE2 PHE A 371 -7.192 15.732 6.144 1.00 0.00 C ATOM 711 CZ PHE A 371 -6.075 16.296 5.560 1.00 0.00 C ATOM 0 H PHE A 371 -5.197 16.716 9.911 1.00 0.00 H new ATOM 0 HA PHE A 371 -7.414 18.054 11.276 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.770 17.807 9.159 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -7.546 19.061 9.117 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -5.541 18.806 7.731 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -8.585 15.830 7.754 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -4.609 17.843 5.677 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -7.658 14.867 5.696 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.666 15.872 4.655 1.00 0.00 H new ATOM 721 N CYS A 372 -8.763 15.925 11.261 1.00 0.00 N ATOM 722 CA CYS A 372 -9.382 14.657 11.538 1.00 0.00 C ATOM 723 C CYS A 372 -9.866 14.056 10.245 1.00 0.00 C ATOM 724 O CYS A 372 -10.794 14.555 9.648 1.00 0.00 O ATOM 725 CB CYS A 372 -10.557 14.849 12.493 1.00 0.00 C ATOM 726 SG CYS A 372 -11.386 13.298 13.011 1.00 0.00 S ATOM 0 H CYS A 372 -9.325 16.732 11.532 1.00 0.00 H new ATOM 0 HA CYS A 372 -8.657 13.990 12.005 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -10.203 15.370 13.383 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -11.293 15.496 12.016 1.00 0.00 H new ATOM 0 HG CYS A 372 -12.365 13.578 13.820 1.00 0.00 H new ATOM 731 N TRP A 373 -9.220 13.005 9.809 1.00 0.00 N ATOM 732 CA TRP A 373 -9.588 12.328 8.571 1.00 0.00 C ATOM 733 C TRP A 373 -11.064 11.914 8.562 1.00 0.00 C ATOM 734 O TRP A 373 -11.731 11.982 7.523 1.00 0.00 O ATOM 735 CB TRP A 373 -8.696 11.097 8.378 1.00 0.00 C ATOM 736 CG TRP A 373 -9.232 10.086 7.404 1.00 0.00 C ATOM 737 CD1 TRP A 373 -10.162 9.127 7.663 1.00 0.00 C ATOM 738 CD2 TRP A 373 -8.864 9.928 6.036 1.00 0.00 C ATOM 739 NE1 TRP A 373 -10.393 8.379 6.543 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.610 8.847 5.529 1.00 0.00 C ATOM 741 CE3 TRP A 373 -7.980 10.588 5.190 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.495 8.415 4.215 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -7.868 10.160 3.884 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.620 9.082 3.410 1.00 0.00 C ATOM 0 H TRP A 373 -8.425 12.588 10.293 1.00 0.00 H new ATOM 0 HA TRP A 373 -9.441 13.027 7.748 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -7.714 11.425 8.038 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -8.553 10.612 9.344 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -10.647 8.978 8.616 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -11.045 7.598 6.476 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.392 11.420 5.549 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -10.076 7.583 3.845 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.187 10.667 3.216 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.505 8.770 2.382 1.00 0.00 H new ATOM 755 N VAL A 374 -11.558 11.501 9.718 1.00 0.00 N ATOM 756 CA VAL A 374 -12.917 10.982 9.850 1.00 0.00 C ATOM 757 C VAL A 374 -13.963 11.979 9.354 1.00 0.00 C ATOM 758 O VAL A 374 -14.759 11.666 8.468 1.00 0.00 O ATOM 759 CB VAL A 374 -13.223 10.596 11.311 1.00 0.00 C ATOM 760 CG1 VAL A 374 -14.608 9.971 11.432 1.00 0.00 C ATOM 761 CG2 VAL A 374 -12.155 9.649 11.837 1.00 0.00 C ATOM 0 H VAL A 374 -11.032 11.514 10.592 1.00 0.00 H new ATOM 0 HA VAL A 374 -12.973 10.091 9.224 1.00 0.00 H new ATOM 0 HB VAL A 374 -13.214 11.502 11.916 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -14.799 9.708 12.472 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -15.360 10.684 11.094 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -14.657 9.073 10.816 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -12.381 9.383 12.870 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -12.136 8.747 11.226 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -11.182 10.138 11.793 1.00 0.00 H new ATOM 771 N CYS A 375 -13.947 13.175 9.907 1.00 0.00 N ATOM 772 CA CYS A 375 -14.919 14.191 9.536 1.00 0.00 C ATOM 773 C CYS A 375 -14.305 15.237 8.619 1.00 0.00 C ATOM 774 O CYS A 375 -15.005 16.124 8.128 1.00 0.00 O ATOM 775 CB CYS A 375 -15.474 14.857 10.792 1.00 0.00 C ATOM 776 SG CYS A 375 -14.192 15.428 11.956 1.00 0.00 S ATOM 0 H CYS A 375 -13.274 13.470 10.614 1.00 0.00 H new ATOM 0 HA CYS A 375 -15.729 13.704 8.993 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -16.089 15.708 10.498 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -16.129 14.153 11.305 1.00 0.00 H new ATOM 0 HG CYS A 375 -13.414 14.434 12.267 1.00 0.00 H new ATOM 781 N LEU A 376 -13.000 15.119 8.387 1.00 0.00 N ATOM 782 CA LEU A 376 -12.241 16.092 7.589 1.00 0.00 C ATOM 783 C LEU A 376 -12.262 17.473 8.244 1.00 0.00 C ATOM 784 O LEU A 376 -12.093 18.504 7.576 1.00 0.00 O ATOM 785 CB LEU A 376 -12.745 16.155 6.139 1.00 0.00 C ATOM 786 CG LEU A 376 -12.313 15.003 5.232 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.906 15.175 3.847 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.794 14.920 5.154 1.00 0.00 C ATOM 0 H LEU A 376 -12.435 14.349 8.744 1.00 0.00 H new ATOM 0 HA LEU A 376 -11.206 15.752 7.556 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.834 16.191 6.155 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -12.402 17.090 5.696 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.684 14.071 5.658 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.591 14.348 3.211 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -13.994 15.186 3.916 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -12.560 16.115 3.417 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.508 14.094 4.504 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -10.399 15.853 4.751 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -10.387 14.754 6.151 1.00 0.00 H new