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= -0.371 USER MOD Set 1.2: A 375 CYS SG : rot -51:sc= 0.44 USER MOD Set 2.1: A 344 CYS SG : rot 65:sc= 0.0526! USER MOD Set 2.2: A 347 CYS SG : rot -43:sc= 0.478 USER MOD Set 2.3: A 362 CYS SG : rot 126:sc= -2.2 USER MOD Set 2.4: A 364 ASN : amide:sc= 1.29 K(o=-0.72,f=-6.2!) USER MOD Set 2.5: A 366 ASN : amide:sc= 0.781 K(o=-0.72,f=-2.2) USER MOD Set 2.6: A 367 CYS SG : rot 165:sc= -1.12 USER MOD Single : A 341 THR OG1 : rot -13:sc= 0.819 USER MOD Single : A 342 LYS NZ :NH3+ -155:sc= 0.939 (180deg=0.405) USER MOD Single : A 346 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 348 HIS : no HD1:sc= 0 X(o=0,f=-0.0076) USER MOD Single : A 350 THR OG1 : rot -12:sc= 0.81 USER MOD Single : A 353 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0964) USER MOD Single : A 360 MET CE :methyl -129:sc= -1.2 (180deg=-4.81) USER MOD Single : A 365 GLN : amide:sc= -3.69! K(o=-3.7!,f=-0.29) USER MOD Single : A 368 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.960 6.729 -0.580 1.00 0.00 N ATOM 255 CA THR A 341 -9.143 7.825 -0.116 1.00 0.00 C ATOM 256 C THR A 341 -9.926 9.118 0.010 1.00 0.00 C ATOM 257 O THR A 341 -11.110 9.180 -0.311 1.00 0.00 O ATOM 258 CB THR A 341 -7.951 8.053 -1.066 1.00 0.00 C ATOM 259 OG1 THR A 341 -8.010 7.132 -2.167 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.654 7.870 -0.328 1.00 0.00 C ATOM 0 HA THR A 341 -8.785 7.545 0.875 1.00 0.00 H new ATOM 0 HB THR A 341 -8.005 9.073 -1.448 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.667 6.431 -1.972 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.820 8.034 -1.011 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.598 8.586 0.492 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.602 6.857 0.071 1.00 0.00 H new ATOM 268 N LYS A 342 -9.254 10.140 0.505 1.00 0.00 N ATOM 269 CA LYS A 342 -9.827 11.459 0.618 1.00 0.00 C ATOM 270 C LYS A 342 -8.750 12.489 0.344 1.00 0.00 C ATOM 271 O LYS A 342 -7.598 12.130 0.072 1.00 0.00 O ATOM 272 CB LYS A 342 -10.476 11.698 2.003 1.00 0.00 C ATOM 273 CG LYS A 342 -11.622 10.739 2.315 1.00 0.00 C ATOM 274 CD LYS A 342 -12.508 11.224 3.460 1.00 0.00 C ATOM 275 CE LYS A 342 -11.759 11.294 4.780 1.00 0.00 C ATOM 276 NZ LYS A 342 -12.689 11.429 5.934 1.00 0.00 N1+ ATOM 0 H LYS A 342 -8.293 10.074 0.840 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.625 11.552 -0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.712 11.601 2.774 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.847 12.722 2.049 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -12.232 10.607 1.421 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -11.212 9.761 2.569 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -12.904 12.210 3.217 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.362 10.554 3.564 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.154 10.396 4.903 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.073 12.141 4.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.194 11.885 6.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.506 12.009 5.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.018 10.487 6.227 1.00 0.00 H new ATOM 290 N GLU A 343 -9.105 13.743 0.413 1.00 0.00 N ATOM 291 CA GLU A 343 -8.161 14.806 0.137 1.00 0.00 C ATOM 292 C GLU A 343 -8.089 15.777 1.296 1.00 0.00 C ATOM 293 O GLU A 343 -8.928 15.738 2.207 1.00 0.00 O ATOM 294 CB GLU A 343 -8.541 15.557 -1.145 1.00 0.00 C ATOM 295 CG GLU A 343 -8.612 14.679 -2.383 1.00 0.00 C ATOM 296 CD GLU A 343 -8.584 15.475 -3.667 1.00 0.00 C ATOM 297 OE1 GLU A 343 -9.634 16.018 -4.056 1.00 0.00 O ATOM 298 OE2 GLU A 343 -7.507 15.554 -4.300 1.00 0.00 O1- ATOM 0 H GLU A 343 -10.043 14.060 0.658 1.00 0.00 H new ATOM 0 HA GLU A 343 -7.181 14.349 -0.001 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.508 16.038 -0.998 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.814 16.350 -1.317 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.776 13.980 -2.376 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -9.525 14.084 -2.349 1.00 0.00 H new ATOM 305 N CYS A 344 -7.084 16.636 1.269 1.00 0.00 N ATOM 306 CA CYS A 344 -6.911 17.646 2.288 1.00 0.00 C ATOM 307 C CYS A 344 -8.071 18.627 2.249 1.00 0.00 C ATOM 308 O CYS A 344 -8.418 19.137 1.192 1.00 0.00 O ATOM 309 CB CYS A 344 -5.590 18.387 2.068 1.00 0.00 C ATOM 310 SG CYS A 344 -5.242 19.721 3.268 1.00 0.00 S ATOM 0 H CYS A 344 -6.370 16.650 0.541 1.00 0.00 H new ATOM 0 HA CYS A 344 -6.889 17.164 3.266 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.775 17.664 2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.593 18.813 1.065 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.097 19.210 4.455 1.00 0.00 H new ATOM 315 N PRO A 345 -8.679 18.905 3.396 1.00 0.00 N ATOM 316 CA PRO A 345 -9.794 19.836 3.484 1.00 0.00 C ATOM 317 C PRO A 345 -9.327 21.289 3.425 1.00 0.00 C ATOM 318 O PRO A 345 -10.123 22.217 3.562 1.00 0.00 O ATOM 319 CB PRO A 345 -10.407 19.519 4.848 1.00 0.00 C ATOM 320 CG PRO A 345 -9.273 19.005 5.663 1.00 0.00 C ATOM 321 CD PRO A 345 -8.330 18.327 4.703 1.00 0.00 C ATOM 0 HA PRO A 345 -10.494 19.727 2.656 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -10.848 20.407 5.300 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.201 18.777 4.762 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -8.773 19.818 6.189 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -9.625 18.305 6.420 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.289 18.522 4.961 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.463 17.245 4.710 1.00 0.00 H new ATOM 329 N LYS A 346 -8.034 21.477 3.220 1.00 0.00 N ATOM 330 CA LYS A 346 -7.463 22.799 3.137 1.00 0.00 C ATOM 331 C LYS A 346 -7.033 23.132 1.708 1.00 0.00 C ATOM 332 O LYS A 346 -7.463 24.134 1.144 1.00 0.00 O ATOM 333 CB LYS A 346 -6.288 22.943 4.123 1.00 0.00 C ATOM 334 CG LYS A 346 -5.259 23.982 3.708 1.00 0.00 C ATOM 335 CD LYS A 346 -4.301 24.348 4.832 1.00 0.00 C ATOM 336 CE LYS A 346 -5.009 24.937 6.039 1.00 0.00 C ATOM 337 NZ LYS A 346 -4.039 25.360 7.080 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.360 20.720 3.108 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.233 23.518 3.419 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -6.681 23.207 5.105 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -5.793 21.977 4.227 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.689 23.603 2.860 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.774 24.881 3.369 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -3.750 23.459 5.138 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -3.569 25.065 4.460 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -5.610 25.792 5.729 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -5.695 24.200 6.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -4.553 25.758 7.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -3.483 24.538 7.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -3.400 26.081 6.687 1.00 0.00 H new ATOM 351 N CYS A 347 -6.200 22.290 1.119 1.00 0.00 N ATOM 352 CA CYS A 347 -5.706 22.550 -0.226 1.00 0.00 C ATOM 353 C CYS A 347 -6.306 21.593 -1.249 1.00 0.00 C ATOM 354 O CYS A 347 -6.137 21.782 -2.458 1.00 0.00 O ATOM 355 CB CYS A 347 -4.181 22.478 -0.256 1.00 0.00 C ATOM 356 SG CYS A 347 -3.487 20.902 0.319 1.00 0.00 S ATOM 0 H CYS A 347 -5.854 21.430 1.544 1.00 0.00 H new ATOM 0 HA CYS A 347 -6.020 23.557 -0.501 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.842 22.659 -1.276 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.780 23.283 0.360 1.00 0.00 H new ATOM 0 HG CYS A 347 -4.118 20.514 1.387 1.00 0.00 H new ATOM 361 N HIS A 348 -7.009 20.585 -0.758 1.00 0.00 N ATOM 362 CA HIS A 348 -7.631 19.563 -1.599 1.00 0.00 C ATOM 363 C HIS A 348 -6.598 18.797 -2.401 1.00 0.00 C ATOM 364 O HIS A 348 -6.586 18.835 -3.632 1.00 0.00 O ATOM 365 CB HIS A 348 -8.722 20.141 -2.511 1.00 0.00 C ATOM 366 CG HIS A 348 -9.989 20.498 -1.790 1.00 0.00 C ATOM 367 ND1 HIS A 348 -11.156 19.807 -2.012 1.00 0.00 N ATOM 368 CD2 HIS A 348 -10.215 21.467 -0.871 1.00 0.00 C ATOM 369 CE1 HIS A 348 -12.061 20.366 -1.228 1.00 0.00 C ATOM 370 NE2 HIS A 348 -11.540 21.376 -0.518 1.00 0.00 N ATOM 0 H HIS A 348 -7.168 20.448 0.240 1.00 0.00 H new ATOM 0 HA HIS A 348 -8.119 18.861 -0.923 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -8.334 21.031 -3.007 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.951 19.416 -3.292 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -9.493 22.174 -0.489 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -13.092 20.049 -1.167 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -12.032 21.964 0.155 1.00 0.00 H new ATOM 378 N VAL A 349 -5.717 18.132 -1.691 1.00 0.00 N ATOM 379 CA VAL A 349 -4.705 17.308 -2.307 1.00 0.00 C ATOM 380 C VAL A 349 -4.955 15.854 -1.940 1.00 0.00 C ATOM 381 O VAL A 349 -5.305 15.553 -0.797 1.00 0.00 O ATOM 382 CB VAL A 349 -3.267 17.730 -1.874 1.00 0.00 C ATOM 383 CG1 VAL A 349 -3.096 17.619 -0.376 1.00 0.00 C ATOM 384 CG2 VAL A 349 -2.213 16.905 -2.593 1.00 0.00 C ATOM 0 H VAL A 349 -5.682 18.147 -0.672 1.00 0.00 H new ATOM 0 HA VAL A 349 -4.769 17.439 -3.387 1.00 0.00 H new ATOM 0 HB VAL A 349 -3.132 18.774 -2.157 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -2.085 17.919 -0.102 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.815 18.270 0.122 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -3.265 16.588 -0.066 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -1.221 17.222 -2.271 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -2.352 15.850 -2.356 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -2.309 17.050 -3.669 1.00 0.00 H new ATOM 394 N THR A 350 -4.817 14.967 -2.903 1.00 0.00 N ATOM 395 CA THR A 350 -5.036 13.562 -2.668 1.00 0.00 C ATOM 396 C THR A 350 -4.029 13.015 -1.675 1.00 0.00 C ATOM 397 O THR A 350 -2.818 13.033 -1.913 1.00 0.00 O ATOM 398 CB THR A 350 -4.958 12.764 -3.967 1.00 0.00 C ATOM 399 OG1 THR A 350 -5.802 13.383 -4.954 1.00 0.00 O ATOM 400 CG2 THR A 350 -5.412 11.333 -3.740 1.00 0.00 C ATOM 0 H THR A 350 -4.552 15.200 -3.860 1.00 0.00 H new ATOM 0 HA THR A 350 -6.038 13.456 -2.253 1.00 0.00 H new ATOM 0 HB THR A 350 -3.925 12.752 -4.314 1.00 0.00 H new ATOM 0 HG1 THR A 350 -6.371 14.054 -4.523 1.00 0.00 H new ATOM 0 HG21 THR A 350 -5.350 10.779 -4.676 1.00 0.00 H new ATOM 0 HG22 THR A 350 -4.770 10.861 -2.996 1.00 0.00 H new ATOM 0 HG23 THR A 350 -6.442 11.330 -3.384 1.00 0.00 H new ATOM 408 N ILE A 351 -4.532 12.550 -0.559 1.00 0.00 N ATOM 409 CA ILE A 351 -3.706 11.995 0.470 1.00 0.00 C ATOM 410 C ILE A 351 -3.992 10.512 0.577 1.00 0.00 C ATOM 411 O ILE A 351 -4.579 9.936 -0.325 1.00 0.00 O ATOM 412 CB ILE A 351 -3.986 12.680 1.831 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.404 12.361 2.306 1.00 0.00 C ATOM 414 CG2 ILE A 351 -3.800 14.193 1.719 1.00 0.00 C ATOM 415 CD1 ILE A 351 -5.819 13.130 3.531 1.00 0.00 C ATOM 0 H ILE A 351 -5.529 12.548 -0.343 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.659 12.160 0.215 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.275 12.294 2.561 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.105 12.575 1.499 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.476 11.294 2.516 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.001 14.657 2.685 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -2.776 14.412 1.417 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.490 14.590 0.975 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -6.836 12.851 3.808 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.142 12.898 4.353 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -5.781 14.199 3.320 1.00 0.00 H new ATOM 427 N GLU A 352 -3.573 9.905 1.664 1.00 0.00 N ATOM 428 CA GLU A 352 -3.845 8.506 1.911 1.00 0.00 C ATOM 429 C GLU A 352 -3.624 8.199 3.370 1.00 0.00 C ATOM 430 O GLU A 352 -2.598 8.574 3.943 1.00 0.00 O ATOM 431 CB GLU A 352 -2.984 7.590 1.044 1.00 0.00 C ATOM 432 CG GLU A 352 -3.417 6.131 1.114 1.00 0.00 C ATOM 433 CD GLU A 352 -2.597 5.226 0.231 1.00 0.00 C ATOM 434 OE1 GLU A 352 -1.530 4.746 0.683 1.00 0.00 O1- ATOM 435 OE2 GLU A 352 -3.006 4.985 -0.923 1.00 0.00 O ATOM 0 H GLU A 352 -3.036 10.364 2.400 1.00 0.00 H new ATOM 0 HA GLU A 352 -4.885 8.317 1.645 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -3.030 7.928 0.009 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -1.944 7.671 1.360 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -3.343 5.786 2.145 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -4.466 6.056 0.827 1.00 0.00 H new ATOM 442 N LYS A 353 -4.593 7.545 3.973 1.00 0.00 N ATOM 443 CA LYS A 353 -4.524 7.219 5.377 1.00 0.00 C ATOM 444 C LYS A 353 -3.778 5.918 5.601 1.00 0.00 C ATOM 445 O LYS A 353 -3.874 4.986 4.803 1.00 0.00 O ATOM 446 CB LYS A 353 -5.928 7.122 5.977 1.00 0.00 C ATOM 447 CG LYS A 353 -5.936 6.958 7.488 1.00 0.00 C ATOM 448 CD LYS A 353 -5.380 8.191 8.174 1.00 0.00 C ATOM 449 CE LYS A 353 -5.226 7.972 9.660 1.00 0.00 C ATOM 450 NZ LYS A 353 -4.294 8.950 10.271 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.443 7.228 3.507 1.00 0.00 H new ATOM 0 HA LYS A 353 -3.979 8.020 5.876 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -6.489 8.019 5.715 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -6.449 6.277 5.526 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -6.954 6.775 7.832 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -5.344 6.086 7.765 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -4.413 8.446 7.740 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -6.042 9.038 7.996 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -6.201 8.051 10.141 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -4.861 6.961 9.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -4.097 8.675 11.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -3.405 8.966 9.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -4.725 9.896 10.256 1.00 0.00 H new ATOM 532 N MET A 360 -3.680 12.362 10.906 1.00 0.00 N ATOM 533 CA MET A 360 -3.388 12.489 9.488 1.00 0.00 C ATOM 534 C MET A 360 -2.737 13.841 9.176 1.00 0.00 C ATOM 535 O MET A 360 -3.161 14.881 9.682 1.00 0.00 O ATOM 536 CB MET A 360 -4.679 12.287 8.667 1.00 0.00 C ATOM 537 CG MET A 360 -4.678 12.947 7.290 1.00 0.00 C ATOM 538 SD MET A 360 -3.426 12.281 6.176 1.00 0.00 S ATOM 539 CE MET A 360 -4.143 10.705 5.766 1.00 0.00 C ATOM 0 HA MET A 360 -2.674 11.715 9.208 1.00 0.00 H new ATOM 0 HB2 MET A 360 -4.848 11.218 8.541 1.00 0.00 H new ATOM 0 HB3 MET A 360 -5.521 12.677 9.240 1.00 0.00 H new ATOM 0 HG2 MET A 360 -5.661 12.823 6.835 1.00 0.00 H new ATOM 0 HG3 MET A 360 -4.515 14.018 7.409 1.00 0.00 H new ATOM 0 HE1 MET A 360 -3.406 9.918 5.925 1.00 0.00 H new ATOM 0 HE2 MET A 360 -5.011 10.524 6.400 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.452 10.707 4.721 1.00 0.00 H new ATOM 549 N VAL A 361 -1.701 13.806 8.358 1.00 0.00 N ATOM 550 CA VAL A 361 -0.988 15.007 7.963 1.00 0.00 C ATOM 551 C VAL A 361 -1.009 15.142 6.444 1.00 0.00 C ATOM 552 O VAL A 361 -0.786 14.159 5.724 1.00 0.00 O ATOM 553 CB VAL A 361 0.486 14.978 8.448 1.00 0.00 C ATOM 554 CG1 VAL A 361 1.197 16.283 8.110 1.00 0.00 C ATOM 555 CG2 VAL A 361 0.561 14.695 9.943 1.00 0.00 C ATOM 0 H VAL A 361 -1.331 12.947 7.950 1.00 0.00 H new ATOM 0 HA VAL A 361 -1.488 15.858 8.425 1.00 0.00 H new ATOM 0 HB VAL A 361 0.995 14.169 7.923 1.00 0.00 H new ATOM 0 HG11 VAL A 361 2.228 16.237 8.460 1.00 0.00 H new ATOM 0 HG12 VAL A 361 1.187 16.434 7.031 1.00 0.00 H new ATOM 0 HG13 VAL A 361 0.685 17.113 8.597 1.00 0.00 H new ATOM 0 HG21 VAL A 361 1.604 14.680 10.259 1.00 0.00 H new ATOM 0 HG22 VAL A 361 0.028 15.474 10.488 1.00 0.00 H new ATOM 0 HG23 VAL A 361 0.104 13.728 10.154 1.00 0.00 H new ATOM 565 N CYS A 362 -1.300 16.349 5.965 1.00 0.00 N ATOM 566 CA CYS A 362 -1.338 16.629 4.538 1.00 0.00 C ATOM 567 C CYS A 362 -0.020 16.255 3.877 1.00 0.00 C ATOM 568 O CYS A 362 1.055 16.392 4.471 1.00 0.00 O ATOM 569 CB CYS A 362 -1.640 18.108 4.296 1.00 0.00 C ATOM 570 SG CYS A 362 -1.774 18.569 2.543 1.00 0.00 S ATOM 0 H CYS A 362 -1.514 17.154 6.554 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.131 16.026 4.095 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.573 18.363 4.799 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -0.855 18.707 4.758 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.911 19.165 2.337 1.00 0.00 H new ATOM 575 N ARG A 363 -0.105 15.793 2.649 1.00 0.00 N ATOM 576 CA ARG A 363 1.070 15.375 1.914 1.00 0.00 C ATOM 577 C ARG A 363 1.692 16.565 1.234 1.00 0.00 C ATOM 578 O ARG A 363 2.911 16.632 1.059 1.00 0.00 O ATOM 579 CB ARG A 363 0.704 14.341 0.859 1.00 0.00 C ATOM 580 CG ARG A 363 -0.350 13.339 1.299 1.00 0.00 C ATOM 581 CD ARG A 363 0.069 12.570 2.548 1.00 0.00 C ATOM 582 NE ARG A 363 1.403 11.978 2.405 1.00 0.00 N ATOM 583 CZ ARG A 363 1.735 10.732 2.755 1.00 0.00 C ATOM 584 NH1 ARG A 363 0.821 9.901 3.250 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 2.986 10.321 2.598 1.00 0.00 N ATOM 0 H ARG A 363 -0.981 15.697 2.135 1.00 0.00 H new ATOM 0 HA ARG A 363 1.776 14.933 2.618 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.346 14.859 -0.031 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.605 13.799 0.571 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.286 13.862 1.494 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.540 12.635 0.488 1.00 0.00 H new ATOM 0 HD2 ARG A 363 0.060 13.241 3.407 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -0.657 11.783 2.750 1.00 0.00 H new ATOM 0 HE ARG A 363 2.136 12.564 2.006 1.00 0.00 H new ATOM 0 HH11 ARG A 363 -0.143 10.213 3.365 1.00 0.00 H new ATOM 0 HH12 ARG A 363 1.085 8.952 3.514 1.00 0.00 H new ATOM 0 HH21 ARG A 363 3.686 10.955 2.213 1.00 0.00 H new ATOM 0 HH22 ARG A 363 3.248 9.371 2.863 1.00 0.00 H new ATOM 599 N ASN A 364 0.842 17.505 0.849 1.00 0.00 N ATOM 600 CA ASN A 364 1.283 18.707 0.168 1.00 0.00 C ATOM 601 C ASN A 364 2.289 19.456 1.016 1.00 0.00 C ATOM 602 O ASN A 364 1.973 19.946 2.092 1.00 0.00 O ATOM 603 CB ASN A 364 0.085 19.601 -0.175 1.00 0.00 C ATOM 604 CG ASN A 364 0.472 20.896 -0.866 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.549 21.007 -1.465 1.00 0.00 O ATOM 606 ND2 ASN A 364 -0.415 21.868 -0.814 1.00 0.00 N ATOM 0 H ASN A 364 -0.166 17.455 1.000 1.00 0.00 H new ATOM 0 HA ASN A 364 1.770 18.419 -0.764 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.599 19.047 -0.817 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.457 19.836 0.741 1.00 0.00 H new ATOM 0 HD21 ASN A 364 -0.226 22.756 -1.279 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -1.291 21.733 -0.308 1.00 0.00 H new ATOM 613 N GLN A 365 3.505 19.524 0.520 1.00 0.00 N ATOM 614 CA GLN A 365 4.609 20.192 1.207 1.00 0.00 C ATOM 615 C GLN A 365 4.376 21.695 1.317 1.00 0.00 C ATOM 616 O GLN A 365 5.058 22.385 2.064 1.00 0.00 O ATOM 617 CB GLN A 365 5.931 19.913 0.491 1.00 0.00 C ATOM 618 CG GLN A 365 5.831 19.944 -1.029 1.00 0.00 C ATOM 619 CD GLN A 365 5.641 18.560 -1.647 1.00 0.00 C ATOM 620 OE1 GLN A 365 6.035 18.322 -2.784 1.00 0.00 O ATOM 621 NE2 GLN A 365 5.068 17.634 -0.891 1.00 0.00 N ATOM 0 H GLN A 365 3.766 19.117 -0.378 1.00 0.00 H new ATOM 0 HA GLN A 365 4.660 19.788 2.218 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.668 20.649 0.811 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.301 18.936 0.801 1.00 0.00 H new ATOM 0 HG2 GLN A 365 4.996 20.582 -1.319 1.00 0.00 H new ATOM 0 HG3 GLN A 365 6.735 20.396 -1.437 1.00 0.00 H new ATOM 0 HE21 GLN A 365 4.752 17.868 0.050 1.00 0.00 H new ATOM 0 HE22 GLN A 365 4.943 16.688 -1.251 1.00 0.00 H new ATOM 630 N ASN A 366 3.416 22.186 0.570 1.00 0.00 N ATOM 631 CA ASN A 366 3.062 23.594 0.606 1.00 0.00 C ATOM 632 C ASN A 366 1.867 23.793 1.532 1.00 0.00 C ATOM 633 O ASN A 366 1.237 24.855 1.540 1.00 0.00 O ATOM 634 CB ASN A 366 2.716 24.090 -0.804 1.00 0.00 C ATOM 635 CG ASN A 366 3.805 23.800 -1.820 1.00 0.00 C ATOM 636 OD1 ASN A 366 4.738 24.582 -1.995 1.00 0.00 O ATOM 637 ND2 ASN A 366 3.685 22.674 -2.509 1.00 0.00 N ATOM 0 H ASN A 366 2.859 21.629 -0.078 1.00 0.00 H new ATOM 0 HA ASN A 366 3.911 24.166 0.979 1.00 0.00 H new ATOM 0 HB2 ASN A 366 1.788 23.620 -1.131 1.00 0.00 H new ATOM 0 HB3 ASN A 366 2.535 25.164 -0.771 1.00 0.00 H new ATOM 0 HD21 ASN A 366 4.381 22.431 -3.213 1.00 0.00 H new ATOM 0 HD22 ASN A 366 2.896 22.051 -2.335 1.00 0.00 H new ATOM 644 N CYS A 367 1.574 22.764 2.326 1.00 0.00 N ATOM 645 CA CYS A 367 0.432 22.774 3.219 1.00 0.00 C ATOM 646 C CYS A 367 0.796 22.110 4.534 1.00 0.00 C ATOM 647 O CYS A 367 0.966 22.780 5.552 1.00 0.00 O ATOM 648 CB CYS A 367 -0.728 22.028 2.568 1.00 0.00 C ATOM 649 SG CYS A 367 -2.281 22.037 3.521 1.00 0.00 S ATOM 0 H CYS A 367 2.124 21.906 2.363 1.00 0.00 H new ATOM 0 HA CYS A 367 0.137 23.805 3.414 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -0.918 22.466 1.588 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.427 20.994 2.402 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.264 21.670 2.753 1.00 0.00 H new ATOM 654 N LYS A 368 0.919 20.776 4.490 1.00 0.00 N ATOM 655 CA LYS A 368 1.275 19.967 5.655 1.00 0.00 C ATOM 656 C LYS A 368 0.315 20.196 6.818 1.00 0.00 C ATOM 657 O LYS A 368 0.691 20.058 7.988 1.00 0.00 O ATOM 658 CB LYS A 368 2.705 20.263 6.068 1.00 0.00 C ATOM 659 CG LYS A 368 3.724 19.915 4.997 1.00 0.00 C ATOM 660 CD LYS A 368 5.061 20.548 5.289 1.00 0.00 C ATOM 661 CE LYS A 368 5.014 22.053 5.081 1.00 0.00 C ATOM 662 NZ LYS A 368 6.021 22.767 5.906 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.773 20.230 3.641 1.00 0.00 H new ATOM 0 HA LYS A 368 1.194 18.916 5.377 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.793 21.321 6.313 1.00 0.00 H new ATOM 0 HB3 LYS A 368 2.937 19.705 6.975 1.00 0.00 H new ATOM 0 HG2 LYS A 368 3.837 18.833 4.937 1.00 0.00 H new ATOM 0 HG3 LYS A 368 3.364 20.252 4.025 1.00 0.00 H new ATOM 0 HD2 LYS A 368 5.353 20.329 6.316 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.822 20.112 4.641 1.00 0.00 H new ATOM 0 HE2 LYS A 368 5.185 22.278 4.028 1.00 0.00 H new ATOM 0 HE3 LYS A 368 4.018 22.421 5.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 5.951 23.790 5.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 5.844 22.575 6.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 6.974 22.437 5.653 1.00 0.00 H new ATOM 676 N ALA A 369 -0.923 20.532 6.488 1.00 0.00 N ATOM 677 CA ALA A 369 -1.947 20.753 7.486 1.00 0.00 C ATOM 678 C ALA A 369 -2.262 19.461 8.219 1.00 0.00 C ATOM 679 O ALA A 369 -2.456 18.417 7.597 1.00 0.00 O ATOM 680 CB ALA A 369 -3.206 21.312 6.834 1.00 0.00 C ATOM 0 H ALA A 369 -1.240 20.657 5.527 1.00 0.00 H new ATOM 0 HA ALA A 369 -1.576 21.479 8.210 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -3.969 21.474 7.595 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -2.974 22.259 6.346 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -3.577 20.604 6.093 1.00 0.00 H new ATOM 686 N GLU A 370 -2.290 19.523 9.531 1.00 0.00 N ATOM 687 CA GLU A 370 -2.601 18.360 10.325 1.00 0.00 C ATOM 688 C GLU A 370 -4.064 18.380 10.698 1.00 0.00 C ATOM 689 O GLU A 370 -4.519 19.259 11.430 1.00 0.00 O ATOM 690 CB GLU A 370 -1.721 18.296 11.571 1.00 0.00 C ATOM 691 CG GLU A 370 -0.238 18.299 11.251 1.00 0.00 C ATOM 692 CD GLU A 370 0.625 18.031 12.454 1.00 0.00 C ATOM 693 OE1 GLU A 370 0.844 18.957 13.256 1.00 0.00 O ATOM 694 OE2 GLU A 370 1.116 16.895 12.593 1.00 0.00 O1- ATOM 0 H GLU A 370 -2.101 20.368 10.070 1.00 0.00 H new ATOM 0 HA GLU A 370 -2.398 17.466 9.736 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -1.950 19.146 12.214 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -1.964 17.395 12.134 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -0.035 17.545 10.490 1.00 0.00 H new ATOM 0 HG3 GLU A 370 0.034 19.264 10.824 1.00 0.00 H new ATOM 701 N PHE A 371 -4.797 17.431 10.184 1.00 0.00 N ATOM 702 CA PHE A 371 -6.219 17.372 10.408 1.00 0.00 C ATOM 703 C PHE A 371 -6.656 15.969 10.741 1.00 0.00 C ATOM 704 O PHE A 371 -5.961 14.992 10.434 1.00 0.00 O ATOM 705 CB PHE A 371 -6.979 17.878 9.171 1.00 0.00 C ATOM 706 CG PHE A 371 -6.552 17.227 7.883 1.00 0.00 C ATOM 707 CD1 PHE A 371 -5.525 17.768 7.130 1.00 0.00 C ATOM 708 CD2 PHE A 371 -7.178 16.079 7.427 1.00 0.00 C ATOM 709 CE1 PHE A 371 -5.126 17.178 5.951 1.00 0.00 C ATOM 710 CE2 PHE A 371 -6.782 15.484 6.249 1.00 0.00 C ATOM 711 CZ PHE A 371 -5.755 16.036 5.509 1.00 0.00 C ATOM 0 H PHE A 371 -4.430 16.679 9.601 1.00 0.00 H new ATOM 0 HA PHE A 371 -6.452 18.016 11.256 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.045 17.707 9.317 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -6.838 18.956 9.086 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -5.030 18.665 7.471 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -7.984 15.646 8.000 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -4.321 17.610 5.375 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -7.274 14.587 5.905 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.445 15.572 4.584 1.00 0.00 H new ATOM 721 N CYS A 372 -7.800 15.865 11.363 1.00 0.00 N ATOM 722 CA CYS A 372 -8.351 14.590 11.696 1.00 0.00 C ATOM 723 C CYS A 372 -8.931 13.973 10.459 1.00 0.00 C ATOM 724 O CYS A 372 -9.910 14.454 9.932 1.00 0.00 O ATOM 725 CB CYS A 372 -9.431 14.738 12.748 1.00 0.00 C ATOM 726 SG CYS A 372 -10.153 13.153 13.305 1.00 0.00 S ATOM 0 H CYS A 372 -8.370 16.661 11.650 1.00 0.00 H new ATOM 0 HA CYS A 372 -7.564 13.952 12.097 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -9.014 15.258 13.611 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -10.227 15.368 12.350 1.00 0.00 H new ATOM 0 HG CYS A 372 -11.064 13.383 14.204 1.00 0.00 H new ATOM 731 N TRP A 373 -8.311 12.929 9.988 1.00 0.00 N ATOM 732 CA TRP A 373 -8.780 12.230 8.809 1.00 0.00 C ATOM 733 C TRP A 373 -10.236 11.768 8.960 1.00 0.00 C ATOM 734 O TRP A 373 -10.995 11.774 7.989 1.00 0.00 O ATOM 735 CB TRP A 373 -7.869 11.037 8.528 1.00 0.00 C ATOM 736 CG TRP A 373 -8.476 9.987 7.661 1.00 0.00 C ATOM 737 CD1 TRP A 373 -9.280 8.976 8.074 1.00 0.00 C ATOM 738 CD2 TRP A 373 -8.336 9.838 6.249 1.00 0.00 C ATOM 739 NE1 TRP A 373 -9.638 8.196 7.015 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.077 8.701 5.879 1.00 0.00 C ATOM 741 CE3 TRP A 373 -7.658 10.550 5.263 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.159 8.259 4.562 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -7.741 10.109 3.955 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.484 8.975 3.617 1.00 0.00 C ATOM 0 H TRP A 373 -7.468 12.533 10.404 1.00 0.00 H new ATOM 0 HA TRP A 373 -8.747 12.923 7.968 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -6.955 11.397 8.055 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -7.580 10.585 9.477 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -9.592 8.812 9.095 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -10.231 7.367 7.064 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.080 11.427 5.514 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -9.734 7.384 4.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.221 10.652 3.179 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.525 8.658 2.585 1.00 0.00 H new ATOM 755 N VAL A 374 -10.615 11.391 10.175 1.00 0.00 N ATOM 756 CA VAL A 374 -11.949 10.855 10.441 1.00 0.00 C ATOM 757 C VAL A 374 -13.049 11.830 10.035 1.00 0.00 C ATOM 758 O VAL A 374 -13.867 11.529 9.165 1.00 0.00 O ATOM 759 CB VAL A 374 -12.123 10.482 11.933 1.00 0.00 C ATOM 760 CG1 VAL A 374 -13.508 9.902 12.190 1.00 0.00 C ATOM 761 CG2 VAL A 374 -11.047 9.504 12.362 1.00 0.00 C ATOM 0 H VAL A 374 -10.015 11.446 10.998 1.00 0.00 H new ATOM 0 HA VAL A 374 -12.042 9.955 9.834 1.00 0.00 H new ATOM 0 HB VAL A 374 -12.022 11.391 12.526 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -13.606 9.648 13.245 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -14.266 10.638 11.922 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -13.644 9.005 11.586 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -11.183 9.252 13.414 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -11.117 8.598 11.759 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -10.066 9.958 12.222 1.00 0.00 H new ATOM 771 N CYS A 375 -13.055 12.995 10.649 1.00 0.00 N ATOM 772 CA CYS A 375 -14.077 13.986 10.378 1.00 0.00 C ATOM 773 C CYS A 375 -13.577 15.053 9.421 1.00 0.00 C ATOM 774 O CYS A 375 -14.314 15.983 9.084 1.00 0.00 O ATOM 775 CB CYS A 375 -14.531 14.629 11.691 1.00 0.00 C ATOM 776 SG CYS A 375 -13.164 15.206 12.755 1.00 0.00 S ATOM 0 H CYS A 375 -12.362 13.280 11.341 1.00 0.00 H new ATOM 0 HA CYS A 375 -14.921 13.484 9.904 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -15.180 15.474 11.463 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -15.130 13.908 12.247 1.00 0.00 H new ATOM 0 HG CYS A 375 -12.298 14.248 12.906 1.00 0.00 H new ATOM 781 N LEU A 376 -12.322 14.917 8.990 1.00 0.00 N ATOM 782 CA LEU A 376 -11.668 15.914 8.122 1.00 0.00 C ATOM 783 C LEU A 376 -11.653 17.288 8.785 1.00 0.00 C ATOM 784 O LEU A 376 -11.541 18.315 8.114 1.00 0.00 O ATOM 785 CB LEU A 376 -12.332 15.990 6.737 1.00 0.00 C ATOM 786 CG LEU A 376 -11.969 14.876 5.757 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.707 15.071 4.441 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.465 14.836 5.519 1.00 0.00 C ATOM 0 H LEU A 376 -11.729 14.122 9.227 1.00 0.00 H new ATOM 0 HA LEU A 376 -10.638 15.588 7.976 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.413 15.988 6.874 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -12.070 16.946 6.283 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.272 13.924 6.192 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.439 14.270 3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -13.782 15.051 4.620 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -12.429 16.031 4.007 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.229 14.035 4.818 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -10.137 15.789 5.105 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -9.952 14.655 6.463 1.00 0.00 H new