USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=11 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= -2.42! USER MOD Set 1.2: A 375 CYS SG : rot -46:sc= 0.464 USER MOD Set 2.1: A 344 CYS SG : rot 64:sc= -0.0128! USER MOD Set 2.2: A 347 CYS SG : rot -40:sc= 1.06 USER MOD Set 2.3: A 362 CYS SG : rot 168:sc= -2.25 USER MOD Set 2.4: A 364 ASN : amide:sc= 0.707 K(o=-0.65,f=-6.8!) USER MOD Set 2.5: A 366 ASN : amide:sc= 0 X(o=-0.65,f=-0.78) USER MOD Set 2.6: A 367 CYS SG : rot 178:sc= -0.154 USER MOD Single : A 341 THR OG1 : rot 1:sc= 0.834 USER MOD Single : A 342 LYS NZ :NH3+ -163:sc= 1.24 (180deg=1.1) USER MOD Single : A 346 LYS NZ :NH3+ -163:sc= -0.0573 (180deg=-0.35) USER MOD Single : A 348 HIS : no HD1:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 350 THR OG1 : rot 180:sc= 0 USER MOD Single : A 353 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 360 MET CE :methyl -126:sc= -1.64 (180deg=-6.53!) USER MOD Single : A 365 GLN : amide:sc= -3.38! K(o=-3.4!,f=-0.25) USER MOD Single : A 368 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.359 6.866 -0.461 1.00 0.00 N ATOM 255 CA THR A 341 -8.589 8.048 -0.152 1.00 0.00 C ATOM 256 C THR A 341 -9.472 9.290 -0.093 1.00 0.00 C ATOM 257 O THR A 341 -10.637 9.247 -0.469 1.00 0.00 O ATOM 258 CB THR A 341 -7.482 8.263 -1.204 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.462 7.164 -2.127 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.136 8.366 -0.530 1.00 0.00 C ATOM 0 HA THR A 341 -8.138 7.893 0.828 1.00 0.00 H new ATOM 0 HB THR A 341 -7.690 9.188 -1.741 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.165 6.524 -1.889 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.363 8.518 -1.283 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.139 9.208 0.162 1.00 0.00 H new ATOM 0 HG23 THR A 341 -5.933 7.446 0.019 1.00 0.00 H new ATOM 268 N LYS A 342 -8.910 10.389 0.397 1.00 0.00 N ATOM 269 CA LYS A 342 -9.621 11.655 0.480 1.00 0.00 C ATOM 270 C LYS A 342 -8.652 12.802 0.235 1.00 0.00 C ATOM 271 O LYS A 342 -7.465 12.571 -0.015 1.00 0.00 O ATOM 272 CB LYS A 342 -10.336 11.823 1.841 1.00 0.00 C ATOM 273 CG LYS A 342 -11.420 10.780 2.095 1.00 0.00 C ATOM 274 CD LYS A 342 -12.373 11.178 3.219 1.00 0.00 C ATOM 275 CE LYS A 342 -11.666 11.294 4.558 1.00 0.00 C ATOM 276 NZ LYS A 342 -12.631 11.367 5.682 1.00 0.00 N1+ ATOM 0 H LYS A 342 -7.952 10.426 0.746 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.393 11.664 -0.290 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.596 11.768 2.640 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.782 12.817 1.887 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -11.990 10.625 1.179 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -10.951 9.828 2.343 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -12.842 12.131 2.974 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.171 10.440 3.295 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.008 10.436 4.698 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.035 12.183 4.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.150 11.729 6.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.412 12.006 5.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.009 10.418 5.877 1.00 0.00 H new ATOM 290 N GLU A 343 -9.142 14.025 0.300 1.00 0.00 N ATOM 291 CA GLU A 343 -8.299 15.186 0.056 1.00 0.00 C ATOM 292 C GLU A 343 -8.253 16.110 1.259 1.00 0.00 C ATOM 293 O GLU A 343 -9.142 16.086 2.116 1.00 0.00 O ATOM 294 CB GLU A 343 -8.778 15.968 -1.168 1.00 0.00 C ATOM 295 CG GLU A 343 -8.810 15.154 -2.446 1.00 0.00 C ATOM 296 CD GLU A 343 -9.187 15.978 -3.651 1.00 0.00 C ATOM 297 OE1 GLU A 343 -10.308 16.531 -3.680 1.00 0.00 O1- ATOM 298 OE2 GLU A 343 -8.364 16.080 -4.585 1.00 0.00 O ATOM 0 H GLU A 343 -10.114 14.243 0.518 1.00 0.00 H new ATOM 0 HA GLU A 343 -7.293 14.810 -0.131 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.778 16.355 -0.971 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -8.126 16.829 -1.314 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.831 14.704 -2.610 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -9.521 14.336 -2.333 1.00 0.00 H new ATOM 305 N CYS A 344 -7.211 16.928 1.306 1.00 0.00 N ATOM 306 CA CYS A 344 -7.021 17.901 2.369 1.00 0.00 C ATOM 307 C CYS A 344 -8.138 18.937 2.349 1.00 0.00 C ATOM 308 O CYS A 344 -8.478 19.471 1.296 1.00 0.00 O ATOM 309 CB CYS A 344 -5.662 18.587 2.196 1.00 0.00 C ATOM 310 SG CYS A 344 -5.273 19.869 3.438 1.00 0.00 S ATOM 0 H CYS A 344 -6.471 16.934 0.604 1.00 0.00 H new ATOM 0 HA CYS A 344 -7.047 17.387 3.330 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.882 17.826 2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.626 19.041 1.206 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.186 19.322 4.614 1.00 0.00 H new ATOM 315 N PRO A 345 -8.728 19.226 3.507 1.00 0.00 N ATOM 316 CA PRO A 345 -9.787 20.222 3.627 1.00 0.00 C ATOM 317 C PRO A 345 -9.225 21.643 3.679 1.00 0.00 C ATOM 318 O PRO A 345 -9.926 22.594 4.035 1.00 0.00 O ATOM 319 CB PRO A 345 -10.464 19.857 4.945 1.00 0.00 C ATOM 320 CG PRO A 345 -9.390 19.223 5.763 1.00 0.00 C ATOM 321 CD PRO A 345 -8.420 18.588 4.799 1.00 0.00 C ATOM 0 HA PRO A 345 -10.466 20.214 2.775 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -10.869 20.740 5.440 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.296 19.172 4.786 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -8.888 19.966 6.383 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -9.809 18.476 6.437 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.387 18.768 5.096 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.554 17.507 4.752 1.00 0.00 H new ATOM 329 N LYS A 346 -7.957 21.781 3.335 1.00 0.00 N ATOM 330 CA LYS A 346 -7.307 23.067 3.311 1.00 0.00 C ATOM 331 C LYS A 346 -6.783 23.410 1.910 1.00 0.00 C ATOM 332 O LYS A 346 -7.090 24.478 1.372 1.00 0.00 O ATOM 333 CB LYS A 346 -6.189 23.120 4.366 1.00 0.00 C ATOM 334 CG LYS A 346 -5.049 24.065 4.029 1.00 0.00 C ATOM 335 CD LYS A 346 -4.206 24.401 5.251 1.00 0.00 C ATOM 336 CE LYS A 346 -4.936 25.314 6.227 1.00 0.00 C ATOM 337 NZ LYS A 346 -5.255 26.631 5.622 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.355 21.003 3.066 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.047 23.827 3.563 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -6.622 23.419 5.321 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -5.785 22.117 4.499 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.416 23.612 3.266 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.453 24.984 3.604 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -3.926 23.479 5.760 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -3.282 24.881 4.930 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -5.857 24.832 6.554 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -4.321 25.462 7.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -5.482 27.313 6.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -4.435 26.972 5.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -6.072 26.532 4.987 1.00 0.00 H new ATOM 351 N CYS A 347 -6.006 22.513 1.319 1.00 0.00 N ATOM 352 CA CYS A 347 -5.446 22.766 -0.009 1.00 0.00 C ATOM 353 C CYS A 347 -6.049 21.854 -1.078 1.00 0.00 C ATOM 354 O CYS A 347 -5.731 21.983 -2.261 1.00 0.00 O ATOM 355 CB CYS A 347 -3.923 22.635 0.017 1.00 0.00 C ATOM 356 SG CYS A 347 -3.314 21.050 0.645 1.00 0.00 S ATOM 0 H CYS A 347 -5.749 21.614 1.728 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.708 23.789 -0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.542 22.781 -0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.513 23.436 0.632 1.00 0.00 H new ATOM 0 HG CYS A 347 -4.036 20.680 1.661 1.00 0.00 H new ATOM 361 N HIS A 348 -6.918 20.941 -0.652 1.00 0.00 N ATOM 362 CA HIS A 348 -7.600 20.006 -1.559 1.00 0.00 C ATOM 363 C HIS A 348 -6.606 19.132 -2.308 1.00 0.00 C ATOM 364 O HIS A 348 -6.676 18.999 -3.530 1.00 0.00 O ATOM 365 CB HIS A 348 -8.511 20.740 -2.557 1.00 0.00 C ATOM 366 CG HIS A 348 -9.661 21.469 -1.926 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.937 20.966 -1.969 1.00 0.00 N ATOM 368 CD2 HIS A 348 -9.676 22.658 -1.274 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.697 21.853 -1.346 1.00 0.00 C ATOM 370 NE2 HIS A 348 -10.976 22.896 -0.910 1.00 0.00 N ATOM 0 H HIS A 348 -7.173 20.824 0.329 1.00 0.00 H new ATOM 0 HA HIS A 348 -8.224 19.366 -0.935 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -7.911 21.453 -3.122 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.903 20.017 -3.272 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -8.826 23.295 -1.079 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.763 21.750 -1.207 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -11.327 23.710 -0.405 1.00 0.00 H new ATOM 378 N VAL A 349 -5.689 18.539 -1.579 1.00 0.00 N ATOM 379 CA VAL A 349 -4.706 17.661 -2.177 1.00 0.00 C ATOM 380 C VAL A 349 -5.043 16.222 -1.840 1.00 0.00 C ATOM 381 O VAL A 349 -5.466 15.930 -0.721 1.00 0.00 O ATOM 382 CB VAL A 349 -3.257 17.991 -1.695 1.00 0.00 C ATOM 383 CG1 VAL A 349 -3.121 17.788 -0.204 1.00 0.00 C ATOM 384 CG2 VAL A 349 -2.224 17.156 -2.439 1.00 0.00 C ATOM 0 H VAL A 349 -5.602 18.648 -0.569 1.00 0.00 H new ATOM 0 HA VAL A 349 -4.736 17.811 -3.256 1.00 0.00 H new ATOM 0 HB VAL A 349 -3.070 19.042 -1.918 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -2.103 18.025 0.104 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.819 18.443 0.318 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -3.343 16.750 0.044 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -1.226 17.409 -2.081 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -2.416 16.098 -2.262 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -2.290 17.363 -3.507 1.00 0.00 H new ATOM 394 N THR A 350 -4.899 15.332 -2.802 1.00 0.00 N ATOM 395 CA THR A 350 -5.153 13.937 -2.563 1.00 0.00 C ATOM 396 C THR A 350 -4.147 13.403 -1.560 1.00 0.00 C ATOM 397 O THR A 350 -2.962 13.271 -1.861 1.00 0.00 O ATOM 398 CB THR A 350 -5.061 13.124 -3.860 1.00 0.00 C ATOM 399 OG1 THR A 350 -5.819 13.781 -4.891 1.00 0.00 O ATOM 400 CG2 THR A 350 -5.621 11.729 -3.644 1.00 0.00 C ATOM 0 H THR A 350 -4.607 15.556 -3.753 1.00 0.00 H new ATOM 0 HA THR A 350 -6.164 13.838 -2.168 1.00 0.00 H new ATOM 0 HB THR A 350 -4.015 13.049 -4.157 1.00 0.00 H new ATOM 0 HG1 THR A 350 -5.760 13.263 -5.721 1.00 0.00 H new ATOM 0 HG21 THR A 350 -5.550 11.161 -4.572 1.00 0.00 H new ATOM 0 HG22 THR A 350 -5.050 11.224 -2.865 1.00 0.00 H new ATOM 0 HG23 THR A 350 -6.665 11.799 -3.340 1.00 0.00 H new ATOM 408 N ILE A 351 -4.618 13.132 -0.368 1.00 0.00 N ATOM 409 CA ILE A 351 -3.766 12.644 0.682 1.00 0.00 C ATOM 410 C ILE A 351 -3.826 11.131 0.718 1.00 0.00 C ATOM 411 O ILE A 351 -4.188 10.510 -0.271 1.00 0.00 O ATOM 412 CB ILE A 351 -4.176 13.231 2.058 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.597 12.800 2.422 1.00 0.00 C ATOM 414 CG2 ILE A 351 -4.063 14.756 2.046 1.00 0.00 C ATOM 415 CD1 ILE A 351 -6.154 13.494 3.640 1.00 0.00 C ATOM 0 H ILE A 351 -5.596 13.243 -0.102 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.745 12.964 0.476 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.495 12.843 2.815 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.253 12.994 1.574 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.607 11.724 2.593 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.355 15.150 3.020 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -3.033 15.043 1.832 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.720 15.164 1.278 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -7.165 13.135 3.833 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.522 13.280 4.502 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -6.178 14.570 3.466 1.00 0.00 H new ATOM 427 N GLU A 352 -3.461 10.544 1.840 1.00 0.00 N ATOM 428 CA GLU A 352 -3.503 9.106 1.992 1.00 0.00 C ATOM 429 C GLU A 352 -3.386 8.757 3.458 1.00 0.00 C ATOM 430 O GLU A 352 -2.482 9.231 4.140 1.00 0.00 O ATOM 431 CB GLU A 352 -2.380 8.457 1.195 1.00 0.00 C ATOM 432 CG GLU A 352 -2.639 7.010 0.847 1.00 0.00 C ATOM 433 CD GLU A 352 -1.564 6.443 -0.045 1.00 0.00 C ATOM 434 OE1 GLU A 352 -1.376 6.970 -1.159 1.00 0.00 O1- ATOM 435 OE2 GLU A 352 -0.889 5.480 0.365 1.00 0.00 O ATOM 0 H GLU A 352 -3.130 11.046 2.664 1.00 0.00 H new ATOM 0 HA GLU A 352 -4.451 8.728 1.609 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -2.227 9.021 0.275 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -1.455 8.524 1.767 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -2.698 6.422 1.763 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -3.605 6.924 0.350 1.00 0.00 H new ATOM 442 N LYS A 353 -4.308 7.951 3.948 1.00 0.00 N ATOM 443 CA LYS A 353 -4.345 7.613 5.362 1.00 0.00 C ATOM 444 C LYS A 353 -3.609 6.313 5.664 1.00 0.00 C ATOM 445 O LYS A 353 -3.600 5.385 4.856 1.00 0.00 O ATOM 446 CB LYS A 353 -5.797 7.505 5.845 1.00 0.00 C ATOM 447 CG LYS A 353 -5.935 7.310 7.350 1.00 0.00 C ATOM 448 CD LYS A 353 -5.436 8.529 8.107 1.00 0.00 C ATOM 449 CE LYS A 353 -5.282 8.239 9.584 1.00 0.00 C ATOM 450 NZ LYS A 353 -4.401 9.228 10.268 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.043 7.517 3.389 1.00 0.00 H new ATOM 0 HA LYS A 353 -3.836 8.416 5.896 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -6.334 8.408 5.555 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -6.278 6.670 5.335 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -6.979 7.124 7.602 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -5.371 6.430 7.659 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -4.478 8.847 7.696 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -6.133 9.356 7.968 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -6.264 8.243 10.057 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -4.870 7.238 9.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -4.327 8.987 11.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -3.455 9.207 9.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -4.806 10.181 10.168 1.00 0.00 H new ATOM 532 N MET A 360 -4.289 12.731 10.993 1.00 0.00 N ATOM 533 CA MET A 360 -3.886 12.775 9.601 1.00 0.00 C ATOM 534 C MET A 360 -3.165 14.082 9.276 1.00 0.00 C ATOM 535 O MET A 360 -3.664 15.174 9.562 1.00 0.00 O ATOM 536 CB MET A 360 -5.106 12.568 8.692 1.00 0.00 C ATOM 537 CG MET A 360 -5.034 13.279 7.346 1.00 0.00 C ATOM 538 SD MET A 360 -3.689 12.700 6.295 1.00 0.00 S ATOM 539 CE MET A 360 -4.281 11.086 5.849 1.00 0.00 C ATOM 0 HA MET A 360 -3.181 11.964 9.419 1.00 0.00 H new ATOM 0 HB2 MET A 360 -5.232 11.500 8.515 1.00 0.00 H new ATOM 0 HB3 MET A 360 -5.996 12.911 9.220 1.00 0.00 H new ATOM 0 HG2 MET A 360 -5.979 13.141 6.821 1.00 0.00 H new ATOM 0 HG3 MET A 360 -4.916 14.349 7.516 1.00 0.00 H new ATOM 0 HE1 MET A 360 -3.524 10.341 6.093 1.00 0.00 H new ATOM 0 HE2 MET A 360 -5.196 10.869 6.401 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.487 11.057 4.779 1.00 0.00 H new ATOM 549 N VAL A 361 -1.983 13.955 8.699 1.00 0.00 N ATOM 550 CA VAL A 361 -1.194 15.100 8.292 1.00 0.00 C ATOM 551 C VAL A 361 -1.135 15.171 6.765 1.00 0.00 C ATOM 552 O VAL A 361 -0.837 14.165 6.099 1.00 0.00 O ATOM 553 CB VAL A 361 0.246 15.033 8.866 1.00 0.00 C ATOM 554 CG1 VAL A 361 1.042 16.276 8.494 1.00 0.00 C ATOM 555 CG2 VAL A 361 0.214 14.847 10.379 1.00 0.00 C ATOM 0 H VAL A 361 -1.545 13.055 8.500 1.00 0.00 H new ATOM 0 HA VAL A 361 -1.674 15.995 8.687 1.00 0.00 H new ATOM 0 HB VAL A 361 0.744 14.170 8.424 1.00 0.00 H new ATOM 0 HG11 VAL A 361 2.047 16.202 8.909 1.00 0.00 H new ATOM 0 HG12 VAL A 361 1.103 16.358 7.409 1.00 0.00 H new ATOM 0 HG13 VAL A 361 0.547 17.159 8.897 1.00 0.00 H new ATOM 0 HG21 VAL A 361 1.234 14.802 10.762 1.00 0.00 H new ATOM 0 HG22 VAL A 361 -0.309 15.686 10.838 1.00 0.00 H new ATOM 0 HG23 VAL A 361 -0.305 13.920 10.621 1.00 0.00 H new ATOM 565 N CYS A 362 -1.437 16.350 6.224 1.00 0.00 N ATOM 566 CA CYS A 362 -1.444 16.585 4.777 1.00 0.00 C ATOM 567 C CYS A 362 -0.114 16.183 4.131 1.00 0.00 C ATOM 568 O CYS A 362 0.937 16.206 4.775 1.00 0.00 O ATOM 569 CB CYS A 362 -1.745 18.057 4.498 1.00 0.00 C ATOM 570 SG CYS A 362 -1.854 18.493 2.739 1.00 0.00 S ATOM 0 H CYS A 362 -1.684 17.172 6.775 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.222 15.962 4.336 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.686 18.319 4.981 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -0.969 18.666 4.961 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.366 19.682 2.618 1.00 0.00 H new ATOM 575 N ARG A 363 -0.174 15.833 2.858 1.00 0.00 N ATOM 576 CA ARG A 363 1.006 15.377 2.127 1.00 0.00 C ATOM 577 C ARG A 363 1.659 16.547 1.426 1.00 0.00 C ATOM 578 O ARG A 363 2.877 16.560 1.214 1.00 0.00 O ATOM 579 CB ARG A 363 0.625 14.323 1.083 1.00 0.00 C ATOM 580 CG ARG A 363 -0.558 13.451 1.474 1.00 0.00 C ATOM 581 CD ARG A 363 -0.315 12.680 2.771 1.00 0.00 C ATOM 582 NE ARG A 363 0.664 11.608 2.606 1.00 0.00 N ATOM 583 CZ ARG A 363 1.195 10.909 3.611 1.00 0.00 C ATOM 584 NH1 ARG A 363 0.880 11.199 4.874 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 2.051 9.928 3.356 1.00 0.00 N ATOM 0 H ARG A 363 -1.029 15.854 2.303 1.00 0.00 H new ATOM 0 HA ARG A 363 1.699 14.936 2.843 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.395 14.826 0.144 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.488 13.683 0.899 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.444 14.076 1.587 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.767 12.746 0.670 1.00 0.00 H new ATOM 0 HD2 ARG A 363 0.031 13.369 3.541 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -1.257 12.258 3.121 1.00 0.00 H new ATOM 0 HE ARG A 363 0.962 11.378 1.658 1.00 0.00 H new ATOM 0 HH11 ARG A 363 0.230 11.959 5.076 1.00 0.00 H new ATOM 0 HH12 ARG A 363 1.289 10.661 5.638 1.00 0.00 H new ATOM 0 HH21 ARG A 363 2.303 9.709 2.392 1.00 0.00 H new ATOM 0 HH22 ARG A 363 2.457 9.393 4.124 1.00 0.00 H new ATOM 599 N ASN A 364 0.838 17.528 1.056 1.00 0.00 N ATOM 600 CA ASN A 364 1.311 18.722 0.376 1.00 0.00 C ATOM 601 C ASN A 364 2.399 19.388 1.189 1.00 0.00 C ATOM 602 O ASN A 364 2.171 19.819 2.315 1.00 0.00 O ATOM 603 CB ASN A 364 0.136 19.681 0.125 1.00 0.00 C ATOM 604 CG ASN A 364 0.539 21.027 -0.461 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.604 21.181 -1.064 1.00 0.00 O ATOM 606 ND2 ASN A 364 -0.338 22.004 -0.317 1.00 0.00 N ATOM 0 H ASN A 364 -0.169 17.514 1.220 1.00 0.00 H new ATOM 0 HA ASN A 364 1.736 18.444 -0.589 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.571 19.201 -0.551 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.387 19.850 1.066 1.00 0.00 H new ATOM 0 HD21 ASN A 364 -0.145 22.925 -0.711 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -1.208 21.838 0.189 1.00 0.00 H new ATOM 613 N GLN A 365 3.589 19.455 0.611 1.00 0.00 N ATOM 614 CA GLN A 365 4.751 20.037 1.277 1.00 0.00 C ATOM 615 C GLN A 365 4.562 21.522 1.542 1.00 0.00 C ATOM 616 O GLN A 365 5.303 22.120 2.309 1.00 0.00 O ATOM 617 CB GLN A 365 6.034 19.798 0.475 1.00 0.00 C ATOM 618 CG GLN A 365 5.876 19.927 -1.031 1.00 0.00 C ATOM 619 CD GLN A 365 5.672 18.584 -1.718 1.00 0.00 C ATOM 620 OE1 GLN A 365 6.049 18.403 -2.874 1.00 0.00 O ATOM 621 NE2 GLN A 365 5.098 17.629 -1.006 1.00 0.00 N ATOM 0 H GLN A 365 3.779 19.109 -0.330 1.00 0.00 H new ATOM 0 HA GLN A 365 4.849 19.533 2.238 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.792 20.506 0.809 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.408 18.800 0.703 1.00 0.00 H new ATOM 0 HG2 GLN A 365 5.027 20.575 -1.249 1.00 0.00 H new ATOM 0 HG3 GLN A 365 6.760 20.411 -1.445 1.00 0.00 H new ATOM 0 HE21 GLN A 365 4.798 17.816 -0.049 1.00 0.00 H new ATOM 0 HE22 GLN A 365 4.955 16.705 -1.413 1.00 0.00 H new ATOM 630 N ASN A 366 3.574 22.101 0.909 1.00 0.00 N ATOM 631 CA ASN A 366 3.261 23.497 1.115 1.00 0.00 C ATOM 632 C ASN A 366 2.046 23.625 2.017 1.00 0.00 C ATOM 633 O ASN A 366 1.375 24.654 2.031 1.00 0.00 O ATOM 634 CB ASN A 366 3.000 24.192 -0.225 1.00 0.00 C ATOM 635 CG ASN A 366 4.204 24.154 -1.139 1.00 0.00 C ATOM 636 OD1 ASN A 366 5.063 25.034 -1.093 1.00 0.00 O ATOM 637 ND2 ASN A 366 4.278 23.140 -1.981 1.00 0.00 N ATOM 0 H ASN A 366 2.967 21.626 0.241 1.00 0.00 H new ATOM 0 HA ASN A 366 4.113 23.980 1.593 1.00 0.00 H new ATOM 0 HB2 ASN A 366 2.156 23.713 -0.721 1.00 0.00 H new ATOM 0 HB3 ASN A 366 2.717 25.229 -0.044 1.00 0.00 H new ATOM 0 HD21 ASN A 366 5.067 23.067 -2.623 1.00 0.00 H new ATOM 0 HD22 ASN A 366 3.546 22.430 -1.989 1.00 0.00 H new ATOM 644 N CYS A 367 1.768 22.569 2.778 1.00 0.00 N ATOM 645 CA CYS A 367 0.624 22.555 3.662 1.00 0.00 C ATOM 646 C CYS A 367 0.925 21.763 4.916 1.00 0.00 C ATOM 647 O CYS A 367 1.187 22.341 5.976 1.00 0.00 O ATOM 648 CB CYS A 367 -0.586 21.964 2.950 1.00 0.00 C ATOM 649 SG CYS A 367 -2.126 21.976 3.924 1.00 0.00 S ATOM 0 H CYS A 367 2.325 21.715 2.794 1.00 0.00 H new ATOM 0 HA CYS A 367 0.401 23.583 3.947 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -0.753 22.518 2.026 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.358 20.936 2.669 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.098 21.499 3.205 1.00 0.00 H new ATOM 654 N LYS A 368 0.892 20.438 4.785 1.00 0.00 N ATOM 655 CA LYS A 368 1.131 19.529 5.895 1.00 0.00 C ATOM 656 C LYS A 368 0.235 19.865 7.084 1.00 0.00 C ATOM 657 O LYS A 368 0.650 19.784 8.240 1.00 0.00 O ATOM 658 CB LYS A 368 2.599 19.564 6.269 1.00 0.00 C ATOM 659 CG LYS A 368 3.482 19.063 5.143 1.00 0.00 C ATOM 660 CD LYS A 368 4.921 19.465 5.334 1.00 0.00 C ATOM 661 CE LYS A 368 5.119 20.942 5.063 1.00 0.00 C ATOM 662 NZ LYS A 368 6.509 21.377 5.349 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.698 19.967 3.901 1.00 0.00 H new ATOM 0 HA LYS A 368 0.877 18.514 5.588 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.884 20.584 6.527 1.00 0.00 H new ATOM 0 HB3 LYS A 368 2.762 18.953 7.157 1.00 0.00 H new ATOM 0 HG2 LYS A 368 3.414 17.977 5.084 1.00 0.00 H new ATOM 0 HG3 LYS A 368 3.118 19.457 4.194 1.00 0.00 H new ATOM 0 HD2 LYS A 368 5.233 19.235 6.353 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.556 18.882 4.667 1.00 0.00 H new ATOM 0 HE2 LYS A 368 4.879 21.155 4.021 1.00 0.00 H new ATOM 0 HE3 LYS A 368 4.425 21.519 5.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 6.602 22.394 5.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 6.730 21.198 6.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 7.170 20.845 4.748 1.00 0.00 H new ATOM 676 N ALA A 369 -1.001 20.238 6.774 1.00 0.00 N ATOM 677 CA ALA A 369 -1.989 20.580 7.780 1.00 0.00 C ATOM 678 C ALA A 369 -2.342 19.369 8.625 1.00 0.00 C ATOM 679 O ALA A 369 -2.345 18.238 8.139 1.00 0.00 O ATOM 680 CB ALA A 369 -3.242 21.140 7.121 1.00 0.00 C ATOM 0 H ALA A 369 -1.343 20.311 5.816 1.00 0.00 H new ATOM 0 HA ALA A 369 -1.560 21.341 8.432 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -3.975 21.392 7.888 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -2.986 22.036 6.555 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -3.664 20.394 6.448 1.00 0.00 H new ATOM 686 N GLU A 370 -2.627 19.608 9.881 1.00 0.00 N ATOM 687 CA GLU A 370 -2.987 18.548 10.792 1.00 0.00 C ATOM 688 C GLU A 370 -4.481 18.561 11.048 1.00 0.00 C ATOM 689 O GLU A 370 -5.009 19.472 11.695 1.00 0.00 O ATOM 690 CB GLU A 370 -2.223 18.702 12.093 1.00 0.00 C ATOM 691 CG GLU A 370 -0.722 18.614 11.914 1.00 0.00 C ATOM 692 CD GLU A 370 0.026 18.957 13.169 1.00 0.00 C ATOM 693 OE1 GLU A 370 0.105 18.101 14.065 1.00 0.00 O1- ATOM 694 OE2 GLU A 370 0.539 20.088 13.264 1.00 0.00 O ATOM 0 H GLU A 370 -2.616 20.538 10.300 1.00 0.00 H new ATOM 0 HA GLU A 370 -2.723 17.590 10.343 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -2.474 19.663 12.543 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -2.546 17.929 12.791 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -0.455 17.605 11.600 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -0.414 19.289 11.115 1.00 0.00 H new ATOM 701 N PHE A 371 -5.160 17.563 10.535 1.00 0.00 N ATOM 702 CA PHE A 371 -6.595 17.483 10.674 1.00 0.00 C ATOM 703 C PHE A 371 -7.045 16.071 10.985 1.00 0.00 C ATOM 704 O PHE A 371 -6.305 15.100 10.778 1.00 0.00 O ATOM 705 CB PHE A 371 -7.299 18.004 9.406 1.00 0.00 C ATOM 706 CG PHE A 371 -6.800 17.407 8.121 1.00 0.00 C ATOM 707 CD1 PHE A 371 -5.695 17.943 7.477 1.00 0.00 C ATOM 708 CD2 PHE A 371 -7.437 16.320 7.551 1.00 0.00 C ATOM 709 CE1 PHE A 371 -5.235 17.406 6.298 1.00 0.00 C ATOM 710 CE2 PHE A 371 -6.981 15.778 6.367 1.00 0.00 C ATOM 711 CZ PHE A 371 -5.877 16.323 5.740 1.00 0.00 C ATOM 0 H PHE A 371 -4.740 16.792 10.016 1.00 0.00 H new ATOM 0 HA PHE A 371 -6.877 18.117 11.514 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.367 17.805 9.492 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -7.179 19.086 9.359 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -5.189 18.794 7.908 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -8.300 15.891 8.038 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -4.371 17.833 5.810 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -7.486 14.929 5.931 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.518 15.900 4.813 1.00 0.00 H new ATOM 721 N CYS A 372 -8.250 15.960 11.488 1.00 0.00 N ATOM 722 CA CYS A 372 -8.830 14.686 11.797 1.00 0.00 C ATOM 723 C CYS A 372 -9.356 14.068 10.537 1.00 0.00 C ATOM 724 O CYS A 372 -10.339 14.521 9.995 1.00 0.00 O ATOM 725 CB CYS A 372 -9.965 14.848 12.798 1.00 0.00 C ATOM 726 SG CYS A 372 -10.798 13.289 13.253 1.00 0.00 S ATOM 0 H CYS A 372 -8.854 16.756 11.693 1.00 0.00 H new ATOM 0 HA CYS A 372 -8.067 14.043 12.236 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -9.572 15.313 13.702 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -10.704 15.533 12.383 1.00 0.00 H new ATOM 0 HG CYS A 372 -11.745 13.537 14.109 1.00 0.00 H new ATOM 731 N TRP A 373 -8.691 13.050 10.066 1.00 0.00 N ATOM 732 CA TRP A 373 -9.119 12.343 8.871 1.00 0.00 C ATOM 733 C TRP A 373 -10.547 11.802 9.024 1.00 0.00 C ATOM 734 O TRP A 373 -11.292 11.706 8.042 1.00 0.00 O ATOM 735 CB TRP A 373 -8.138 11.205 8.580 1.00 0.00 C ATOM 736 CG TRP A 373 -8.670 10.130 7.689 1.00 0.00 C ATOM 737 CD1 TRP A 373 -9.449 9.087 8.069 1.00 0.00 C ATOM 738 CD2 TRP A 373 -8.455 9.981 6.284 1.00 0.00 C ATOM 739 NE1 TRP A 373 -9.728 8.292 6.995 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.135 8.817 5.883 1.00 0.00 C ATOM 741 CE3 TRP A 373 -7.758 10.715 5.327 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.135 8.368 4.567 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -7.760 10.268 4.019 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.444 9.106 3.651 1.00 0.00 C ATOM 0 H TRP A 373 -7.840 12.681 10.491 1.00 0.00 H new ATOM 0 HA TRP A 373 -9.125 13.040 8.033 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -7.242 11.625 8.124 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -7.834 10.756 9.525 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -9.798 8.911 9.076 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -10.290 7.441 7.019 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.227 11.615 5.601 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -9.662 7.470 4.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.223 10.827 3.267 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.425 8.786 2.620 1.00 0.00 H new ATOM 755 N VAL A 374 -10.921 11.475 10.259 1.00 0.00 N ATOM 756 CA VAL A 374 -12.226 10.889 10.552 1.00 0.00 C ATOM 757 C VAL A 374 -13.367 11.774 10.058 1.00 0.00 C ATOM 758 O VAL A 374 -14.259 11.311 9.349 1.00 0.00 O ATOM 759 CB VAL A 374 -12.400 10.623 12.071 1.00 0.00 C ATOM 760 CG1 VAL A 374 -13.749 9.982 12.359 1.00 0.00 C ATOM 761 CG2 VAL A 374 -11.270 9.748 12.590 1.00 0.00 C ATOM 0 H VAL A 374 -10.331 11.608 11.081 1.00 0.00 H new ATOM 0 HA VAL A 374 -12.266 9.939 10.019 1.00 0.00 H new ATOM 0 HB VAL A 374 -12.363 11.580 12.591 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -13.847 9.806 13.430 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -14.546 10.647 12.027 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -13.822 9.033 11.827 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -11.407 9.571 13.657 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -11.275 8.795 12.061 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -10.316 10.250 12.425 1.00 0.00 H new ATOM 771 N CYS A 375 -13.327 13.044 10.413 1.00 0.00 N ATOM 772 CA CYS A 375 -14.381 13.965 10.024 1.00 0.00 C ATOM 773 C CYS A 375 -13.852 15.070 9.119 1.00 0.00 C ATOM 774 O CYS A 375 -14.600 15.980 8.744 1.00 0.00 O ATOM 775 CB CYS A 375 -15.036 14.564 11.269 1.00 0.00 C ATOM 776 SG CYS A 375 -13.861 15.283 12.456 1.00 0.00 S ATOM 0 H CYS A 375 -12.580 13.462 10.968 1.00 0.00 H new ATOM 0 HA CYS A 375 -15.127 13.406 9.459 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -15.741 15.336 10.959 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -15.614 13.788 11.771 1.00 0.00 H new ATOM 0 HG CYS A 375 -12.871 14.461 12.639 1.00 0.00 H new ATOM 781 N LEU A 376 -12.573 14.976 8.762 1.00 0.00 N ATOM 782 CA LEU A 376 -11.899 15.993 7.933 1.00 0.00 C ATOM 783 C LEU A 376 -11.960 17.379 8.581 1.00 0.00 C ATOM 784 O LEU A 376 -11.957 18.400 7.889 1.00 0.00 O ATOM 785 CB LEU A 376 -12.475 16.033 6.507 1.00 0.00 C ATOM 786 CG LEU A 376 -12.000 14.930 5.558 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.646 15.092 4.191 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.482 14.948 5.432 1.00 0.00 C ATOM 0 H LEU A 376 -11.970 14.199 9.034 1.00 0.00 H new ATOM 0 HA LEU A 376 -10.851 15.702 7.863 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.562 15.983 6.574 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -12.227 16.997 6.064 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.300 13.968 5.973 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.298 14.300 3.528 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -13.730 15.031 4.291 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -12.374 16.061 3.773 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.164 14.157 4.753 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -10.161 15.913 5.040 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -10.034 14.787 6.412 1.00 0.00 H new