USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 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= 0.312 USER MOD Set 1.2: A 375 CYS SG : rot -51:sc= 0.407 USER MOD Set 2.1: A 344 CYS SG : rot 60:sc= -0.802! USER MOD Set 2.2: A 347 CYS SG : rot -42:sc= 0.786 USER MOD Set 2.3: A 362 CYS SG : rot 158:sc= -3.99! USER MOD Set 2.4: A 364 ASN : amide:sc= 0.727 K(o=-3.2,f=-7.8!) USER MOD Set 2.5: A 366 ASN : amide:sc= -0.0102 X(o=-3.2,f=-3.3) USER MOD Set 2.6: A 367 CYS SG : rot 167:sc= 0.0886 USER MOD Single : A 341 THR OG1 : rot -18:sc= 0.903 USER MOD Single : A 342 LYS NZ :NH3+ -167:sc= 1.07 (180deg=0.843) USER MOD Single : A 346 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 348 HIS : no HD1:sc= -0.0414 X(o=-0.041,f=0) USER MOD Single : A 350 THR OG1 : rot 180:sc= 0.0181 USER MOD Single : A 353 LYS NZ :NH3+ -160:sc= -0.117 (180deg=-0.665) USER MOD Single : A 360 MET CE :methyl -121:sc= -1.72 (180deg=-5.92!) USER MOD Single : A 365 GLN :FLIP amide:sc= -0.23 F(o=-3.9!,f=-0.23) USER MOD Single : A 368 LYS NZ :NH3+ 142:sc= -0.665! (180deg=-3.53!) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.412 6.717 -0.624 1.00 0.00 N ATOM 255 CA THR A 341 -8.684 7.886 -0.182 1.00 0.00 C ATOM 256 C THR A 341 -9.558 9.125 -0.126 1.00 0.00 C ATOM 257 O THR A 341 -10.726 9.094 -0.508 1.00 0.00 O ATOM 258 CB THR A 341 -7.523 8.155 -1.150 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.588 7.238 -2.249 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.204 8.003 -0.451 1.00 0.00 C ATOM 0 HA THR A 341 -8.322 7.680 0.825 1.00 0.00 H new ATOM 0 HB THR A 341 -7.609 9.178 -1.517 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.161 6.480 -2.009 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.395 8.198 -1.155 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.146 8.712 0.374 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.112 6.988 -0.064 1.00 0.00 H new ATOM 268 N LYS A 342 -8.974 10.212 0.370 1.00 0.00 N ATOM 269 CA LYS A 342 -9.622 11.508 0.410 1.00 0.00 C ATOM 270 C LYS A 342 -8.562 12.589 0.246 1.00 0.00 C ATOM 271 O LYS A 342 -7.372 12.279 0.138 1.00 0.00 O ATOM 272 CB LYS A 342 -10.424 11.730 1.716 1.00 0.00 C ATOM 273 CG LYS A 342 -11.564 10.738 1.924 1.00 0.00 C ATOM 274 CD LYS A 342 -12.614 11.250 2.907 1.00 0.00 C ATOM 275 CE LYS A 342 -12.051 11.456 4.303 1.00 0.00 C ATOM 276 NZ LYS A 342 -13.126 11.693 5.299 1.00 0.00 N1+ ATOM 0 H LYS A 342 -8.030 10.212 0.757 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.343 11.555 -0.406 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.742 11.666 2.564 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.833 12.741 1.711 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -12.039 10.530 0.965 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -11.158 9.795 2.290 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -13.022 12.192 2.540 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.441 10.541 2.953 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.471 10.580 4.595 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.366 12.304 4.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.708 12.044 6.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.794 12.399 4.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.630 10.803 5.484 1.00 0.00 H new ATOM 290 N GLU A 343 -8.976 13.837 0.233 1.00 0.00 N ATOM 291 CA GLU A 343 -8.036 14.938 0.046 1.00 0.00 C ATOM 292 C GLU A 343 -8.035 15.882 1.237 1.00 0.00 C ATOM 293 O GLU A 343 -8.914 15.817 2.100 1.00 0.00 O ATOM 294 CB GLU A 343 -8.367 15.729 -1.225 1.00 0.00 C ATOM 295 CG GLU A 343 -8.205 14.944 -2.515 1.00 0.00 C ATOM 296 CD GLU A 343 -8.616 15.749 -3.732 1.00 0.00 C ATOM 297 OE1 GLU A 343 -7.781 16.514 -4.262 1.00 0.00 O1- ATOM 298 OE2 GLU A 343 -9.787 15.632 -4.160 1.00 0.00 O ATOM 0 H GLU A 343 -9.949 14.121 0.348 1.00 0.00 H new ATOM 0 HA GLU A 343 -7.044 14.496 -0.050 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.395 16.086 -1.158 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.726 16.609 -1.267 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.165 14.634 -2.621 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -8.805 14.036 -2.463 1.00 0.00 H new ATOM 305 N CYS A 344 -7.025 16.744 1.276 1.00 0.00 N ATOM 306 CA CYS A 344 -6.910 17.761 2.302 1.00 0.00 C ATOM 307 C CYS A 344 -8.012 18.789 2.116 1.00 0.00 C ATOM 308 O CYS A 344 -8.158 19.356 1.035 1.00 0.00 O ATOM 309 CB CYS A 344 -5.538 18.442 2.206 1.00 0.00 C ATOM 310 SG CYS A 344 -5.261 19.817 3.381 1.00 0.00 S ATOM 0 H CYS A 344 -6.266 16.753 0.595 1.00 0.00 H new ATOM 0 HA CYS A 344 -7.008 17.300 3.285 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.766 17.689 2.365 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.410 18.821 1.192 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.366 19.375 4.599 1.00 0.00 H new ATOM 315 N PRO A 345 -8.793 19.053 3.160 1.00 0.00 N ATOM 316 CA PRO A 345 -9.890 20.015 3.099 1.00 0.00 C ATOM 317 C PRO A 345 -9.391 21.459 3.146 1.00 0.00 C ATOM 318 O PRO A 345 -10.163 22.389 3.388 1.00 0.00 O ATOM 319 CB PRO A 345 -10.706 19.689 4.350 1.00 0.00 C ATOM 320 CG PRO A 345 -9.710 19.143 5.314 1.00 0.00 C ATOM 321 CD PRO A 345 -8.670 18.431 4.490 1.00 0.00 C ATOM 0 HA PRO A 345 -10.457 19.939 2.171 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -11.196 20.578 4.747 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.489 18.962 4.135 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -9.259 19.943 5.902 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -10.184 18.458 6.017 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.671 18.565 4.904 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.857 17.358 4.449 1.00 0.00 H new ATOM 329 N LYS A 346 -8.103 21.636 2.916 1.00 0.00 N ATOM 330 CA LYS A 346 -7.498 22.936 2.926 1.00 0.00 C ATOM 331 C LYS A 346 -6.863 23.274 1.573 1.00 0.00 C ATOM 332 O LYS A 346 -7.198 24.291 0.965 1.00 0.00 O ATOM 333 CB LYS A 346 -6.479 23.022 4.066 1.00 0.00 C ATOM 334 CG LYS A 346 -5.412 24.078 3.872 1.00 0.00 C ATOM 335 CD LYS A 346 -4.808 24.521 5.196 1.00 0.00 C ATOM 336 CE LYS A 346 -5.838 25.214 6.079 1.00 0.00 C ATOM 337 NZ LYS A 346 -5.251 25.677 7.357 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.454 20.875 2.718 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.275 23.680 3.098 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -7.009 23.225 4.996 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -5.996 22.051 4.180 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.626 23.686 3.227 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.842 24.940 3.362 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -4.403 23.655 5.720 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -3.975 25.198 5.008 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -6.260 26.065 5.544 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -6.659 24.528 6.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -5.985 26.143 7.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -4.871 24.862 7.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -4.484 26.352 7.162 1.00 0.00 H new ATOM 351 N CYS A 347 -5.961 22.420 1.099 1.00 0.00 N ATOM 352 CA CYS A 347 -5.279 22.678 -0.170 1.00 0.00 C ATOM 353 C CYS A 347 -5.721 21.703 -1.255 1.00 0.00 C ATOM 354 O CYS A 347 -5.339 21.845 -2.424 1.00 0.00 O ATOM 355 CB CYS A 347 -3.763 22.620 0.013 1.00 0.00 C ATOM 356 SG CYS A 347 -3.152 21.050 0.678 1.00 0.00 S ATOM 0 H CYS A 347 -5.686 21.555 1.564 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.556 23.681 -0.493 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.285 22.804 -0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.458 23.427 0.680 1.00 0.00 H new ATOM 0 HG CYS A 347 -3.933 20.652 1.638 1.00 0.00 H new ATOM 361 N HIS A 348 -6.514 20.718 -0.860 1.00 0.00 N ATOM 362 CA HIS A 348 -7.029 19.704 -1.767 1.00 0.00 C ATOM 363 C HIS A 348 -5.912 18.902 -2.409 1.00 0.00 C ATOM 364 O HIS A 348 -5.632 19.023 -3.610 1.00 0.00 O ATOM 365 CB HIS A 348 -7.971 20.302 -2.824 1.00 0.00 C ATOM 366 CG HIS A 348 -9.308 20.720 -2.270 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.485 20.318 -2.860 1.00 0.00 N ATOM 368 CD2 HIS A 348 -9.592 21.500 -1.200 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.454 20.861 -2.135 1.00 0.00 C ATOM 370 NE2 HIS A 348 -10.961 21.584 -1.121 1.00 0.00 N ATOM 0 H HIS A 348 -6.820 20.599 0.106 1.00 0.00 H new ATOM 0 HA HIS A 348 -7.619 19.014 -1.164 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -7.489 21.167 -3.281 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.128 19.569 -3.616 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -8.879 21.966 -0.536 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.508 20.736 -2.337 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -11.499 22.098 -0.424 1.00 0.00 H new ATOM 378 N VAL A 349 -5.250 18.120 -1.587 1.00 0.00 N ATOM 379 CA VAL A 349 -4.205 17.233 -2.030 1.00 0.00 C ATOM 380 C VAL A 349 -4.555 15.818 -1.598 1.00 0.00 C ATOM 381 O VAL A 349 -5.058 15.617 -0.490 1.00 0.00 O ATOM 382 CB VAL A 349 -2.811 17.638 -1.456 1.00 0.00 C ATOM 383 CG1 VAL A 349 -2.841 17.675 0.053 1.00 0.00 C ATOM 384 CG2 VAL A 349 -1.713 16.697 -1.942 1.00 0.00 C ATOM 0 H VAL A 349 -5.425 18.083 -0.583 1.00 0.00 H new ATOM 0 HA VAL A 349 -4.134 17.296 -3.116 1.00 0.00 H new ATOM 0 HB VAL A 349 -2.584 18.639 -1.824 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -1.859 17.960 0.430 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.581 18.403 0.384 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -3.105 16.689 0.436 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -0.756 17.008 -1.523 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -1.937 15.680 -1.620 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -1.661 16.730 -3.030 1.00 0.00 H new ATOM 394 N THR A 350 -4.328 14.856 -2.463 1.00 0.00 N ATOM 395 CA THR A 350 -4.653 13.483 -2.156 1.00 0.00 C ATOM 396 C THR A 350 -3.787 12.961 -1.018 1.00 0.00 C ATOM 397 O THR A 350 -2.571 12.810 -1.156 1.00 0.00 O ATOM 398 CB THR A 350 -4.480 12.589 -3.384 1.00 0.00 C ATOM 399 OG1 THR A 350 -4.861 13.322 -4.553 1.00 0.00 O ATOM 400 CG2 THR A 350 -5.349 11.343 -3.267 1.00 0.00 C ATOM 0 H THR A 350 -3.919 15.000 -3.386 1.00 0.00 H new ATOM 0 HA THR A 350 -5.698 13.456 -1.847 1.00 0.00 H new ATOM 0 HB THR A 350 -3.436 12.282 -3.454 1.00 0.00 H new ATOM 0 HG1 THR A 350 -4.751 12.755 -5.345 1.00 0.00 H new ATOM 0 HG21 THR A 350 -5.212 10.720 -4.151 1.00 0.00 H new ATOM 0 HG22 THR A 350 -5.062 10.781 -2.378 1.00 0.00 H new ATOM 0 HG23 THR A 350 -6.396 11.636 -3.188 1.00 0.00 H new ATOM 408 N ILE A 351 -4.416 12.707 0.107 1.00 0.00 N ATOM 409 CA ILE A 351 -3.732 12.198 1.267 1.00 0.00 C ATOM 410 C ILE A 351 -4.004 10.711 1.366 1.00 0.00 C ATOM 411 O ILE A 351 -4.451 10.117 0.404 1.00 0.00 O ATOM 412 CB ILE A 351 -4.220 12.905 2.559 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.688 12.574 2.831 1.00 0.00 C ATOM 414 CG2 ILE A 351 -4.021 14.418 2.459 1.00 0.00 C ATOM 415 CD1 ILE A 351 -6.314 13.417 3.911 1.00 0.00 C ATOM 0 H ILE A 351 -5.417 12.849 0.241 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.664 12.388 1.165 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.623 12.537 3.394 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.256 12.702 1.909 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.767 11.524 3.112 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.370 14.892 3.376 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -2.963 14.637 2.317 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.588 14.804 1.612 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -7.355 13.122 4.045 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.772 13.272 4.846 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -6.268 14.468 3.625 1.00 0.00 H new ATOM 427 N GLU A 352 -3.736 10.118 2.508 1.00 0.00 N ATOM 428 CA GLU A 352 -4.013 8.702 2.705 1.00 0.00 C ATOM 429 C GLU A 352 -3.981 8.365 4.175 1.00 0.00 C ATOM 430 O GLU A 352 -2.993 8.644 4.866 1.00 0.00 O ATOM 431 CB GLU A 352 -3.030 7.822 1.934 1.00 0.00 C ATOM 432 CG GLU A 352 -3.470 6.370 1.857 1.00 0.00 C ATOM 433 CD GLU A 352 -2.506 5.502 1.092 1.00 0.00 C ATOM 434 OE1 GLU A 352 -2.666 5.369 -0.134 1.00 0.00 O1- ATOM 435 OE2 GLU A 352 -1.589 4.933 1.723 1.00 0.00 O ATOM 0 H GLU A 352 -3.328 10.588 3.316 1.00 0.00 H new ATOM 0 HA GLU A 352 -5.010 8.500 2.314 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -2.914 8.215 0.924 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -2.051 7.875 2.411 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -3.582 5.976 2.867 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -4.451 6.318 1.384 1.00 0.00 H new ATOM 442 N LYS A 353 -5.059 7.773 4.654 1.00 0.00 N ATOM 443 CA LYS A 353 -5.197 7.446 6.060 1.00 0.00 C ATOM 444 C LYS A 353 -4.158 6.423 6.504 1.00 0.00 C ATOM 445 O LYS A 353 -3.808 5.504 5.760 1.00 0.00 O ATOM 446 CB LYS A 353 -6.607 6.940 6.349 1.00 0.00 C ATOM 447 CG LYS A 353 -6.867 6.580 7.805 1.00 0.00 C ATOM 448 CD LYS A 353 -6.819 7.797 8.721 1.00 0.00 C ATOM 449 CE LYS A 353 -7.215 7.421 10.142 1.00 0.00 C ATOM 450 NZ LYS A 353 -8.532 6.732 10.196 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.860 7.506 4.082 1.00 0.00 H new ATOM 0 HA LYS A 353 -5.024 8.357 6.633 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -7.322 7.704 6.044 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -6.797 6.062 5.732 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -7.843 6.103 7.890 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -6.126 5.851 8.134 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -5.814 8.220 8.719 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -7.490 8.568 8.344 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -6.450 6.773 10.571 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -7.252 8.320 10.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -8.918 6.796 11.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -9.189 7.185 9.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -8.411 5.732 9.937 1.00 0.00 H new ATOM 532 N MET A 360 -4.586 12.733 11.347 1.00 0.00 N ATOM 533 CA MET A 360 -4.213 12.809 9.952 1.00 0.00 C ATOM 534 C MET A 360 -3.721 14.200 9.596 1.00 0.00 C ATOM 535 O MET A 360 -4.393 15.197 9.855 1.00 0.00 O ATOM 536 CB MET A 360 -5.407 12.408 9.063 1.00 0.00 C ATOM 537 CG MET A 360 -5.422 13.069 7.685 1.00 0.00 C ATOM 538 SD MET A 360 -4.081 12.518 6.619 1.00 0.00 S ATOM 539 CE MET A 360 -4.584 10.840 6.313 1.00 0.00 C ATOM 0 HA MET A 360 -3.395 12.111 9.775 1.00 0.00 H new ATOM 0 HB2 MET A 360 -5.399 11.326 8.933 1.00 0.00 H new ATOM 0 HB3 MET A 360 -6.331 12.660 9.583 1.00 0.00 H new ATOM 0 HG2 MET A 360 -6.374 12.858 7.198 1.00 0.00 H new ATOM 0 HG3 MET A 360 -5.359 14.150 7.807 1.00 0.00 H new ATOM 0 HE1 MET A 360 -3.805 10.159 6.656 1.00 0.00 H new ATOM 0 HE2 MET A 360 -5.509 10.634 6.851 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.746 10.698 5.245 1.00 0.00 H new ATOM 549 N VAL A 361 -2.546 14.273 9.025 1.00 0.00 N ATOM 550 CA VAL A 361 -2.019 15.532 8.603 1.00 0.00 C ATOM 551 C VAL A 361 -1.757 15.505 7.105 1.00 0.00 C ATOM 552 O VAL A 361 -1.481 14.442 6.524 1.00 0.00 O ATOM 553 CB VAL A 361 -0.735 15.939 9.387 1.00 0.00 C ATOM 554 CG1 VAL A 361 -0.757 15.398 10.809 1.00 0.00 C ATOM 555 CG2 VAL A 361 0.536 15.538 8.669 1.00 0.00 C ATOM 0 H VAL A 361 -1.941 13.472 8.844 1.00 0.00 H new ATOM 0 HA VAL A 361 -2.767 16.293 8.825 1.00 0.00 H new ATOM 0 HB VAL A 361 -0.737 17.028 9.440 1.00 0.00 H new ATOM 0 HG11 VAL A 361 0.153 15.700 11.327 1.00 0.00 H new ATOM 0 HG12 VAL A 361 -1.624 15.796 11.336 1.00 0.00 H new ATOM 0 HG13 VAL A 361 -0.816 14.310 10.783 1.00 0.00 H new ATOM 0 HG21 VAL A 361 1.400 15.845 9.259 1.00 0.00 H new ATOM 0 HG22 VAL A 361 0.553 14.456 8.537 1.00 0.00 H new ATOM 0 HG23 VAL A 361 0.571 16.023 7.694 1.00 0.00 H new ATOM 565 N CYS A 362 -1.878 16.659 6.488 1.00 0.00 N ATOM 566 CA CYS A 362 -1.685 16.819 5.063 1.00 0.00 C ATOM 567 C CYS A 362 -0.312 16.320 4.621 1.00 0.00 C ATOM 568 O CYS A 362 0.660 16.358 5.382 1.00 0.00 O ATOM 569 CB CYS A 362 -1.845 18.282 4.705 1.00 0.00 C ATOM 570 SG CYS A 362 -1.728 18.645 2.937 1.00 0.00 S ATOM 0 H CYS A 362 -2.117 17.526 6.969 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.433 16.221 4.543 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.812 18.627 5.070 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -1.082 18.856 5.231 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.313 19.779 2.687 1.00 0.00 H new ATOM 575 N ARG A 363 -0.236 15.868 3.384 1.00 0.00 N ATOM 576 CA ARG A 363 1.009 15.350 2.847 1.00 0.00 C ATOM 577 C ARG A 363 1.731 16.444 2.104 1.00 0.00 C ATOM 578 O ARG A 363 2.952 16.407 1.950 1.00 0.00 O ATOM 579 CB ARG A 363 0.770 14.179 1.892 1.00 0.00 C ATOM 580 CG ARG A 363 -0.471 13.349 2.192 1.00 0.00 C ATOM 581 CD ARG A 363 -0.528 12.872 3.648 1.00 0.00 C ATOM 582 NE ARG A 363 0.583 11.999 4.007 1.00 0.00 N ATOM 583 CZ ARG A 363 0.902 11.671 5.263 1.00 0.00 C ATOM 584 NH1 ARG A 363 0.221 12.190 6.288 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 1.909 10.838 5.494 1.00 0.00 N ATOM 0 H ARG A 363 -1.020 15.849 2.732 1.00 0.00 H new ATOM 0 HA ARG A 363 1.609 14.994 3.685 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.693 14.567 0.877 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.642 13.525 1.917 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.360 13.940 1.973 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.493 12.484 1.530 1.00 0.00 H new ATOM 0 HD2 ARG A 363 -0.529 13.739 4.308 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -1.466 12.343 3.814 1.00 0.00 H new ATOM 0 HE ARG A 363 1.152 11.615 3.253 1.00 0.00 H new ATOM 0 HH11 ARG A 363 -0.546 12.839 6.114 1.00 0.00 H new ATOM 0 HH12 ARG A 363 0.468 11.937 7.245 1.00 0.00 H new ATOM 0 HH21 ARG A 363 2.438 10.449 4.714 1.00 0.00 H new ATOM 0 HH22 ARG A 363 2.154 10.587 6.452 1.00 0.00 H new ATOM 599 N ASN A 364 0.963 17.417 1.633 1.00 0.00 N ATOM 600 CA ASN A 364 1.517 18.538 0.901 1.00 0.00 C ATOM 601 C ASN A 364 2.538 19.264 1.753 1.00 0.00 C ATOM 602 O ASN A 364 2.229 19.762 2.828 1.00 0.00 O ATOM 603 CB ASN A 364 0.399 19.485 0.437 1.00 0.00 C ATOM 604 CG ASN A 364 0.913 20.706 -0.301 1.00 0.00 C ATOM 605 OD1 ASN A 364 2.047 20.733 -0.784 1.00 0.00 O ATOM 606 ND2 ASN A 364 0.070 21.712 -0.422 1.00 0.00 N ATOM 0 H ASN A 364 -0.050 17.449 1.748 1.00 0.00 H new ATOM 0 HA ASN A 364 2.024 18.164 0.011 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.284 18.938 -0.212 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.176 19.809 1.304 1.00 0.00 H new ATOM 0 HD21 ASN A 364 0.348 22.552 -0.930 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -0.860 21.651 -0.008 1.00 0.00 H new ATOM 613 N GLN A 365 3.758 19.302 1.259 1.00 0.00 N ATOM 614 CA GLN A 365 4.883 19.916 1.963 1.00 0.00 C ATOM 615 C GLN A 365 4.713 21.423 2.118 1.00 0.00 C ATOM 616 O GLN A 365 5.448 22.068 2.859 1.00 0.00 O ATOM 617 CB GLN A 365 6.205 19.604 1.252 1.00 0.00 C ATOM 618 CG GLN A 365 6.123 19.657 -0.268 1.00 0.00 C ATOM 619 CD GLN A 365 5.871 18.292 -0.904 1.00 0.00 C ATOM 620 OE1 GLN A 365 5.244 17.391 -0.166 1.00 0.00 O flip ATOM 621 NE2 GLN A 365 6.262 18.045 -2.042 1.00 0.00 N flip ATOM 0 H GLN A 365 4.007 18.907 0.352 1.00 0.00 H new ATOM 0 HA GLN A 365 4.905 19.483 2.963 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.962 20.312 1.589 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.541 18.612 1.552 1.00 0.00 H new ATOM 0 HG2 GLN A 365 5.324 20.339 -0.559 1.00 0.00 H new ATOM 0 HG3 GLN A 365 7.053 20.068 -0.662 1.00 0.00 H new ATOM 0 HE21 GLN A 365 6.742 18.764 -2.583 1.00 0.00 H new ATOM 0 HE22 GLN A 365 6.106 17.121 -2.445 1.00 0.00 H new ATOM 630 N ASN A 366 3.761 21.975 1.413 1.00 0.00 N ATOM 631 CA ASN A 366 3.462 23.399 1.501 1.00 0.00 C ATOM 632 C ASN A 366 2.290 23.620 2.435 1.00 0.00 C ATOM 633 O ASN A 366 1.842 24.748 2.636 1.00 0.00 O ATOM 634 CB ASN A 366 3.108 23.937 0.127 1.00 0.00 C ATOM 635 CG ASN A 366 4.203 23.726 -0.881 1.00 0.00 C ATOM 636 OD1 ASN A 366 5.381 23.970 -0.613 1.00 0.00 O ATOM 637 ND2 ASN A 366 3.831 23.221 -2.021 1.00 0.00 N ATOM 0 H ASN A 366 3.167 21.462 0.761 1.00 0.00 H new ATOM 0 HA ASN A 366 4.340 23.920 1.883 1.00 0.00 H new ATOM 0 HB2 ASN A 366 2.198 23.451 -0.225 1.00 0.00 H new ATOM 0 HB3 ASN A 366 2.891 25.003 0.204 1.00 0.00 H new ATOM 0 HD21 ASN A 366 4.526 23.011 -2.737 1.00 0.00 H new ATOM 0 HD22 ASN A 366 2.844 23.035 -2.199 1.00 0.00 H new ATOM 644 N CYS A 367 1.801 22.536 3.002 1.00 0.00 N ATOM 645 CA CYS A 367 0.631 22.581 3.861 1.00 0.00 C ATOM 646 C CYS A 367 0.888 21.868 5.183 1.00 0.00 C ATOM 647 O CYS A 367 1.179 22.509 6.191 1.00 0.00 O ATOM 648 CB CYS A 367 -0.565 21.953 3.140 1.00 0.00 C ATOM 649 SG CYS A 367 -2.164 22.121 4.006 1.00 0.00 S ATOM 0 H CYS A 367 2.199 21.604 2.883 1.00 0.00 H new ATOM 0 HA CYS A 367 0.409 23.624 4.085 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -0.654 22.407 2.153 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.362 20.893 2.986 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.132 21.818 3.193 1.00 0.00 H new ATOM 654 N LYS A 368 0.803 20.531 5.162 1.00 0.00 N ATOM 655 CA LYS A 368 0.999 19.700 6.364 1.00 0.00 C ATOM 656 C LYS A 368 -0.035 20.034 7.448 1.00 0.00 C ATOM 657 O LYS A 368 0.218 19.854 8.644 1.00 0.00 O ATOM 658 CB LYS A 368 2.413 19.890 6.904 1.00 0.00 C ATOM 659 CG LYS A 368 3.491 19.556 5.893 1.00 0.00 C ATOM 660 CD LYS A 368 4.739 20.405 6.089 1.00 0.00 C ATOM 661 CE LYS A 368 4.492 21.878 5.745 1.00 0.00 C ATOM 662 NZ LYS A 368 3.956 22.667 6.891 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.598 19.995 4.319 1.00 0.00 H new ATOM 0 HA LYS A 368 0.860 18.656 6.082 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.535 20.924 7.227 1.00 0.00 H new ATOM 0 HB3 LYS A 368 2.545 19.263 7.786 1.00 0.00 H new ATOM 0 HG2 LYS A 368 3.753 18.501 5.977 1.00 0.00 H new ATOM 0 HG3 LYS A 368 3.103 19.708 4.886 1.00 0.00 H new ATOM 0 HD2 LYS A 368 5.073 20.325 7.124 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.543 20.017 5.464 1.00 0.00 H new ATOM 0 HE2 LYS A 368 5.426 22.327 5.408 1.00 0.00 H new ATOM 0 HE3 LYS A 368 3.791 21.937 4.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 4.378 23.618 6.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 2.923 22.746 6.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 4.193 22.188 7.783 1.00 0.00 H new ATOM 676 N ALA A 369 -1.197 20.514 7.015 1.00 0.00 N ATOM 677 CA ALA A 369 -2.281 20.853 7.926 1.00 0.00 C ATOM 678 C ALA A 369 -2.767 19.613 8.664 1.00 0.00 C ATOM 679 O ALA A 369 -2.982 18.572 8.062 1.00 0.00 O ATOM 680 CB ALA A 369 -3.430 21.497 7.161 1.00 0.00 C ATOM 0 H ALA A 369 -1.411 20.677 6.031 1.00 0.00 H new ATOM 0 HA ALA A 369 -1.905 21.566 8.660 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -4.234 21.746 7.854 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -3.078 22.406 6.673 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -3.801 20.801 6.409 1.00 0.00 H new ATOM 686 N GLU A 370 -2.925 19.729 9.961 1.00 0.00 N ATOM 687 CA GLU A 370 -3.369 18.610 10.774 1.00 0.00 C ATOM 688 C GLU A 370 -4.872 18.695 11.000 1.00 0.00 C ATOM 689 O GLU A 370 -5.372 19.684 11.551 1.00 0.00 O ATOM 690 CB GLU A 370 -2.630 18.612 12.104 1.00 0.00 C ATOM 691 CG GLU A 370 -1.123 18.711 11.962 1.00 0.00 C ATOM 692 CD GLU A 370 -0.441 19.019 13.268 1.00 0.00 C ATOM 693 OE1 GLU A 370 -0.308 18.101 14.105 1.00 0.00 O1- ATOM 694 OE2 GLU A 370 -0.039 20.188 13.469 1.00 0.00 O ATOM 0 H GLU A 370 -2.753 20.589 10.482 1.00 0.00 H new ATOM 0 HA GLU A 370 -3.148 17.678 10.253 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -2.985 19.448 12.706 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -2.876 17.700 12.648 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -0.736 17.772 11.566 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -0.880 19.487 11.237 1.00 0.00 H new ATOM 701 N PHE A 371 -5.589 17.671 10.581 1.00 0.00 N ATOM 702 CA PHE A 371 -7.038 17.663 10.687 1.00 0.00 C ATOM 703 C PHE A 371 -7.571 16.281 11.032 1.00 0.00 C ATOM 704 O PHE A 371 -6.826 15.301 11.082 1.00 0.00 O ATOM 705 CB PHE A 371 -7.680 18.164 9.377 1.00 0.00 C ATOM 706 CG PHE A 371 -7.127 17.524 8.129 1.00 0.00 C ATOM 707 CD1 PHE A 371 -7.663 16.347 7.640 1.00 0.00 C ATOM 708 CD2 PHE A 371 -6.073 18.110 7.446 1.00 0.00 C ATOM 709 CE1 PHE A 371 -7.156 15.764 6.497 1.00 0.00 C ATOM 710 CE2 PHE A 371 -5.564 17.533 6.303 1.00 0.00 C ATOM 711 CZ PHE A 371 -6.104 16.358 5.828 1.00 0.00 C ATOM 0 H PHE A 371 -5.192 16.830 10.162 1.00 0.00 H new ATOM 0 HA PHE A 371 -7.307 18.338 11.499 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.754 17.981 9.420 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -7.543 19.243 9.309 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -8.487 15.879 8.158 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -5.645 19.031 7.814 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -7.582 14.844 6.126 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -4.743 18.001 5.780 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.705 15.902 4.934 1.00 0.00 H new ATOM 721 N CYS A 372 -8.861 16.215 11.278 1.00 0.00 N ATOM 722 CA CYS A 372 -9.519 14.967 11.556 1.00 0.00 C ATOM 723 C CYS A 372 -9.923 14.333 10.251 1.00 0.00 C ATOM 724 O CYS A 372 -10.786 14.843 9.566 1.00 0.00 O ATOM 725 CB CYS A 372 -10.754 15.198 12.427 1.00 0.00 C ATOM 726 SG CYS A 372 -11.627 13.669 12.924 1.00 0.00 S ATOM 0 H CYS A 372 -9.479 17.027 11.290 1.00 0.00 H new ATOM 0 HA CYS A 372 -8.838 14.309 12.096 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -10.454 15.739 13.325 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -11.450 15.839 11.886 1.00 0.00 H new ATOM 0 HG CYS A 372 -12.655 13.975 13.659 1.00 0.00 H new ATOM 731 N TRP A 373 -9.289 13.242 9.904 1.00 0.00 N ATOM 732 CA TRP A 373 -9.587 12.543 8.658 1.00 0.00 C ATOM 733 C TRP A 373 -11.066 12.170 8.554 1.00 0.00 C ATOM 734 O TRP A 373 -11.662 12.261 7.479 1.00 0.00 O ATOM 735 CB TRP A 373 -8.719 11.280 8.547 1.00 0.00 C ATOM 736 CG TRP A 373 -9.281 10.224 7.633 1.00 0.00 C ATOM 737 CD1 TRP A 373 -10.221 9.294 7.957 1.00 0.00 C ATOM 738 CD2 TRP A 373 -8.941 9.989 6.264 1.00 0.00 C ATOM 739 NE1 TRP A 373 -10.484 8.493 6.881 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.711 8.894 5.828 1.00 0.00 C ATOM 741 CE3 TRP A 373 -8.064 10.589 5.369 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.629 8.392 4.537 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -7.983 10.089 4.084 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.759 9.003 3.680 1.00 0.00 C ATOM 0 H TRP A 373 -8.556 12.808 10.465 1.00 0.00 H new ATOM 0 HA TRP A 373 -9.358 13.220 7.835 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -7.729 11.563 8.191 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -8.590 10.853 9.541 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -10.691 9.202 8.925 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -11.150 7.721 6.866 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.458 11.430 5.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -10.230 7.551 4.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.306 10.548 3.379 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.670 8.637 2.668 1.00 0.00 H new ATOM 755 N VAL A 374 -11.638 11.761 9.674 1.00 0.00 N ATOM 756 CA VAL A 374 -13.010 11.264 9.723 1.00 0.00 C ATOM 757 C VAL A 374 -14.000 12.259 9.130 1.00 0.00 C ATOM 758 O VAL A 374 -14.620 11.998 8.097 1.00 0.00 O ATOM 759 CB VAL A 374 -13.430 10.941 11.170 1.00 0.00 C ATOM 760 CG1 VAL A 374 -14.768 10.212 11.196 1.00 0.00 C ATOM 761 CG2 VAL A 374 -12.351 10.126 11.866 1.00 0.00 C ATOM 0 H VAL A 374 -11.166 11.763 10.578 1.00 0.00 H new ATOM 0 HA VAL A 374 -13.030 10.354 9.123 1.00 0.00 H new ATOM 0 HB VAL A 374 -13.551 11.879 11.711 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -15.044 9.994 12.228 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -15.533 10.840 10.740 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -14.685 9.279 10.638 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -12.663 9.906 12.887 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -12.195 9.193 11.325 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -11.421 10.694 11.885 1.00 0.00 H new ATOM 771 N CYS A 375 -14.124 13.401 9.769 1.00 0.00 N ATOM 772 CA CYS A 375 -15.065 14.411 9.337 1.00 0.00 C ATOM 773 C CYS A 375 -14.384 15.478 8.483 1.00 0.00 C ATOM 774 O CYS A 375 -15.037 16.411 7.998 1.00 0.00 O ATOM 775 CB CYS A 375 -15.733 15.040 10.558 1.00 0.00 C ATOM 776 SG CYS A 375 -14.562 15.649 11.822 1.00 0.00 S ATOM 0 H CYS A 375 -13.581 13.655 10.595 1.00 0.00 H new ATOM 0 HA CYS A 375 -15.825 13.936 8.716 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -16.359 15.870 10.229 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -16.394 14.304 11.016 1.00 0.00 H new ATOM 0 HG CYS A 375 -13.709 14.712 12.111 1.00 0.00 H new ATOM 781 N LEU A 376 -13.072 15.324 8.296 1.00 0.00 N ATOM 782 CA LEU A 376 -12.259 16.292 7.546 1.00 0.00 C ATOM 783 C LEU A 376 -12.348 17.683 8.168 1.00 0.00 C ATOM 784 O LEU A 376 -12.270 18.699 7.473 1.00 0.00 O ATOM 785 CB LEU A 376 -12.648 16.321 6.056 1.00 0.00 C ATOM 786 CG LEU A 376 -12.200 15.118 5.222 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.636 15.283 3.774 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.689 14.937 5.304 1.00 0.00 C ATOM 0 H LEU A 376 -12.542 14.530 8.657 1.00 0.00 H new ATOM 0 HA LEU A 376 -11.221 15.966 7.606 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.733 16.403 5.986 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -12.230 17.223 5.609 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.675 14.225 5.629 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.309 14.419 3.195 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -13.722 15.361 3.728 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -12.189 16.187 3.360 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.393 14.077 4.704 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -10.194 15.831 4.925 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -10.398 14.773 6.342 1.00 0.00 H new