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= -1.02! USER MOD Set 1.2: A 375 CYS SG : rot -62:sc= 0.7 USER MOD Set 2.1: A 344 CYS SG : rot 60:sc= 0.42 USER MOD Set 2.2: A 347 CYS SG : rot -39:sc= 1.44 USER MOD Set 2.3: A 362 CYS SG : rot 135:sc= -2.37 USER MOD Set 2.4: A 364 ASN : amide:sc= 1.58 K(o=1.1,f=-5.7!) USER MOD Set 2.5: A 366 ASN : amide:sc= 0.319 K(o=1.1,f=0.35) USER MOD Set 2.6: A 367 CYS SG : rot -164:sc= -0.299 USER MOD Single : A 341 THR OG1 : rot 15:sc= 0.763 USER MOD Single : A 342 LYS NZ :NH3+ -164:sc= 1.18 (180deg=0.917) 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=-0.029) USER MOD Single : A 350 THR OG1 : rot 180:sc= 0 USER MOD Single : A 353 LYS NZ :NH3+ -168:sc= 0.0655 (180deg=-0.285) USER MOD Single : A 360 MET CE :methyl -120:sc= -1.22 (180deg=-5.15!) USER MOD Single : A 365 GLN :FLIP amide:sc= -0.433 F(o=-4!,f=-0.43) USER MOD Single : A 368 LYS NZ :NH3+ 143:sc= -0.81! (180deg=-3.51!) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.706 6.621 -0.091 1.00 0.00 N ATOM 255 CA THR A 341 -8.834 7.701 0.326 1.00 0.00 C ATOM 256 C THR A 341 -9.594 9.031 0.282 1.00 0.00 C ATOM 257 O THR A 341 -10.763 9.067 -0.097 1.00 0.00 O ATOM 258 CB THR A 341 -7.598 7.788 -0.600 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.470 6.577 -1.364 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.335 7.990 0.214 1.00 0.00 C ATOM 0 HA THR A 341 -8.502 7.502 1.345 1.00 0.00 H new ATOM 0 HB THR A 341 -7.734 8.637 -1.270 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.305 6.067 -1.311 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.476 8.049 -0.455 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.414 8.915 0.785 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.205 7.151 0.898 1.00 0.00 H new ATOM 268 N LYS A 342 -8.939 10.111 0.693 1.00 0.00 N ATOM 269 CA LYS A 342 -9.531 11.444 0.634 1.00 0.00 C ATOM 270 C LYS A 342 -8.455 12.477 0.374 1.00 0.00 C ATOM 271 O LYS A 342 -7.273 12.136 0.249 1.00 0.00 O ATOM 272 CB LYS A 342 -10.319 11.799 1.917 1.00 0.00 C ATOM 273 CG LYS A 342 -11.545 10.926 2.148 1.00 0.00 C ATOM 274 CD LYS A 342 -12.576 11.583 3.062 1.00 0.00 C ATOM 275 CE LYS A 342 -12.038 11.829 4.457 1.00 0.00 C ATOM 276 NZ LYS A 342 -13.132 12.116 5.420 1.00 0.00 N1+ ATOM 0 H LYS A 342 -7.993 10.090 1.073 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.246 11.446 -0.189 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.654 11.710 2.776 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.632 12.842 1.863 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -12.009 10.699 1.188 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -11.233 9.977 2.584 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -12.893 12.530 2.626 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.460 10.948 3.123 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.478 10.956 4.791 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.341 12.667 4.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.733 12.540 6.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.808 12.778 4.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.621 11.231 5.663 1.00 0.00 H new ATOM 290 N GLU A 343 -8.852 13.724 0.294 1.00 0.00 N ATOM 291 CA GLU A 343 -7.924 14.801 0.032 1.00 0.00 C ATOM 292 C GLU A 343 -7.952 15.828 1.151 1.00 0.00 C ATOM 293 O GLU A 343 -8.811 15.776 2.038 1.00 0.00 O ATOM 294 CB GLU A 343 -8.256 15.474 -1.301 1.00 0.00 C ATOM 295 CG GLU A 343 -8.201 14.537 -2.496 1.00 0.00 C ATOM 296 CD GLU A 343 -8.670 15.195 -3.769 1.00 0.00 C ATOM 297 OE1 GLU A 343 -9.899 15.260 -3.992 1.00 0.00 O ATOM 298 OE2 GLU A 343 -7.817 15.643 -4.564 1.00 0.00 O1- ATOM 0 H GLU A 343 -9.821 14.021 0.408 1.00 0.00 H new ATOM 0 HA GLU A 343 -6.921 14.377 -0.021 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.254 15.909 -1.238 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.560 16.296 -1.465 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.179 14.183 -2.629 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -8.818 13.661 -2.295 1.00 0.00 H new ATOM 305 N CYS A 344 -7.001 16.746 1.107 1.00 0.00 N ATOM 306 CA CYS A 344 -6.908 17.814 2.080 1.00 0.00 C ATOM 307 C CYS A 344 -8.013 18.831 1.846 1.00 0.00 C ATOM 308 O CYS A 344 -8.228 19.270 0.723 1.00 0.00 O ATOM 309 CB CYS A 344 -5.538 18.491 1.976 1.00 0.00 C ATOM 310 SG CYS A 344 -5.284 19.903 3.109 1.00 0.00 S ATOM 0 H CYS A 344 -6.272 16.769 0.394 1.00 0.00 H new ATOM 0 HA CYS A 344 -7.023 17.396 3.080 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.766 17.746 2.170 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.397 18.837 0.952 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.419 19.503 4.338 1.00 0.00 H new ATOM 315 N PRO A 345 -8.716 19.231 2.901 1.00 0.00 N ATOM 316 CA PRO A 345 -9.790 20.212 2.802 1.00 0.00 C ATOM 317 C PRO A 345 -9.250 21.637 2.658 1.00 0.00 C ATOM 318 O PRO A 345 -10.001 22.610 2.710 1.00 0.00 O ATOM 319 CB PRO A 345 -10.542 20.049 4.123 1.00 0.00 C ATOM 320 CG PRO A 345 -9.517 19.553 5.084 1.00 0.00 C ATOM 321 CD PRO A 345 -8.528 18.748 4.278 1.00 0.00 C ATOM 0 HA PRO A 345 -10.416 20.053 1.924 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -10.970 20.995 4.454 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.367 19.343 4.025 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -9.022 20.384 5.587 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -9.977 18.939 5.859 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.507 18.910 4.622 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.725 17.679 4.357 1.00 0.00 H new ATOM 329 N LYS A 346 -7.945 21.750 2.482 1.00 0.00 N ATOM 330 CA LYS A 346 -7.312 23.032 2.320 1.00 0.00 C ATOM 331 C LYS A 346 -6.681 23.174 0.930 1.00 0.00 C ATOM 332 O LYS A 346 -6.948 24.148 0.215 1.00 0.00 O ATOM 333 CB LYS A 346 -6.279 23.266 3.436 1.00 0.00 C ATOM 334 CG LYS A 346 -5.116 24.156 3.036 1.00 0.00 C ATOM 335 CD LYS A 346 -4.374 24.700 4.238 1.00 0.00 C ATOM 336 CE LYS A 346 -5.201 25.705 5.018 1.00 0.00 C ATOM 337 NZ LYS A 346 -4.458 26.228 6.191 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.304 20.957 2.449 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.079 23.802 2.402 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -6.783 23.711 4.294 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -5.888 22.302 3.761 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.426 23.590 2.410 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.486 24.985 2.433 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -4.095 23.875 4.894 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -3.449 25.172 3.908 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -5.481 26.532 4.365 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -6.126 25.235 5.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -5.052 26.912 6.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -4.213 25.441 6.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -3.588 26.698 5.869 1.00 0.00 H new ATOM 351 N CYS A 347 -5.856 22.213 0.543 1.00 0.00 N ATOM 352 CA CYS A 347 -5.194 22.278 -0.755 1.00 0.00 C ATOM 353 C CYS A 347 -5.703 21.207 -1.717 1.00 0.00 C ATOM 354 O CYS A 347 -5.316 21.185 -2.892 1.00 0.00 O ATOM 355 CB CYS A 347 -3.677 22.183 -0.588 1.00 0.00 C ATOM 356 SG CYS A 347 -3.113 20.752 0.372 1.00 0.00 S ATOM 0 H CYS A 347 -5.630 21.388 1.099 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.439 23.244 -1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.217 22.146 -1.576 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.320 23.092 -0.104 1.00 0.00 H new ATOM 0 HG CYS A 347 -3.930 20.545 1.362 1.00 0.00 H new ATOM 361 N HIS A 348 -6.582 20.342 -1.224 1.00 0.00 N ATOM 362 CA HIS A 348 -7.155 19.255 -2.023 1.00 0.00 C ATOM 363 C HIS A 348 -6.073 18.360 -2.588 1.00 0.00 C ATOM 364 O HIS A 348 -6.069 18.042 -3.776 1.00 0.00 O ATOM 365 CB HIS A 348 -8.055 19.789 -3.145 1.00 0.00 C ATOM 366 CG HIS A 348 -9.407 20.243 -2.679 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.559 19.711 -3.210 1.00 0.00 N ATOM 368 CD2 HIS A 348 -9.735 21.178 -1.756 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.556 20.330 -2.601 1.00 0.00 C ATOM 370 NE2 HIS A 348 -11.106 21.225 -1.714 1.00 0.00 N ATOM 0 H HIS A 348 -6.920 20.371 -0.262 1.00 0.00 H new ATOM 0 HA HIS A 348 -7.776 18.659 -1.354 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -7.552 20.623 -3.635 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.184 19.009 -3.896 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -9.051 21.771 -1.167 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.601 20.138 -2.795 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -11.674 21.828 -1.119 1.00 0.00 H new ATOM 378 N VAL A 349 -5.151 17.966 -1.736 1.00 0.00 N ATOM 379 CA VAL A 349 -4.091 17.073 -2.136 1.00 0.00 C ATOM 380 C VAL A 349 -4.455 15.662 -1.715 1.00 0.00 C ATOM 381 O VAL A 349 -5.031 15.465 -0.647 1.00 0.00 O ATOM 382 CB VAL A 349 -2.720 17.477 -1.515 1.00 0.00 C ATOM 383 CG1 VAL A 349 -2.743 17.347 -0.007 1.00 0.00 C ATOM 384 CG2 VAL A 349 -1.589 16.651 -2.104 1.00 0.00 C ATOM 0 H VAL A 349 -5.116 18.253 -0.758 1.00 0.00 H new ATOM 0 HA VAL A 349 -3.983 17.132 -3.219 1.00 0.00 H new ATOM 0 HB VAL A 349 -2.543 18.524 -1.762 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -1.773 17.636 0.398 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.515 17.998 0.403 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -2.957 16.314 0.266 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -0.644 16.954 -1.653 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -1.766 15.595 -1.901 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -1.544 16.811 -3.181 1.00 0.00 H new ATOM 394 N THR A 350 -4.158 14.691 -2.551 1.00 0.00 N ATOM 395 CA THR A 350 -4.464 13.322 -2.230 1.00 0.00 C ATOM 396 C THR A 350 -3.628 12.857 -1.043 1.00 0.00 C ATOM 397 O THR A 350 -2.411 12.693 -1.151 1.00 0.00 O ATOM 398 CB THR A 350 -4.209 12.398 -3.424 1.00 0.00 C ATOM 399 OG1 THR A 350 -4.762 12.984 -4.612 1.00 0.00 O ATOM 400 CG2 THR A 350 -4.858 11.048 -3.187 1.00 0.00 C ATOM 0 H THR A 350 -3.706 14.828 -3.455 1.00 0.00 H new ATOM 0 HA THR A 350 -5.522 13.273 -1.974 1.00 0.00 H new ATOM 0 HB THR A 350 -3.134 12.265 -3.543 1.00 0.00 H new ATOM 0 HG1 THR A 350 -4.597 12.393 -5.376 1.00 0.00 H new ATOM 0 HG21 THR A 350 -4.670 10.399 -4.042 1.00 0.00 H new ATOM 0 HG22 THR A 350 -4.438 10.595 -2.289 1.00 0.00 H new ATOM 0 HG23 THR A 350 -5.933 11.178 -3.059 1.00 0.00 H new ATOM 408 N ILE A 351 -4.278 12.673 0.087 1.00 0.00 N ATOM 409 CA ILE A 351 -3.607 12.222 1.279 1.00 0.00 C ATOM 410 C ILE A 351 -3.839 10.731 1.422 1.00 0.00 C ATOM 411 O ILE A 351 -4.224 10.082 0.458 1.00 0.00 O ATOM 412 CB ILE A 351 -4.116 12.973 2.541 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.584 12.648 2.807 1.00 0.00 C ATOM 414 CG2 ILE A 351 -3.923 14.482 2.384 1.00 0.00 C ATOM 415 CD1 ILE A 351 -6.211 13.489 3.894 1.00 0.00 C ATOM 0 H ILE A 351 -5.279 12.832 0.201 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.541 12.433 1.190 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.530 12.637 3.396 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.149 12.784 1.885 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.669 11.596 3.080 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.285 14.990 3.278 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -2.864 14.701 2.246 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.482 14.832 1.516 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -7.254 13.198 4.023 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.673 13.335 4.829 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -6.160 14.541 3.615 1.00 0.00 H new ATOM 427 N GLU A 352 -3.610 10.189 2.597 1.00 0.00 N ATOM 428 CA GLU A 352 -3.818 8.769 2.818 1.00 0.00 C ATOM 429 C GLU A 352 -3.873 8.471 4.303 1.00 0.00 C ATOM 430 O GLU A 352 -2.936 8.783 5.042 1.00 0.00 O ATOM 431 CB GLU A 352 -2.712 7.964 2.158 1.00 0.00 C ATOM 432 CG GLU A 352 -3.009 6.487 2.064 1.00 0.00 C ATOM 433 CD GLU A 352 -1.858 5.718 1.469 1.00 0.00 C ATOM 434 OE1 GLU A 352 -1.803 5.582 0.235 1.00 0.00 O ATOM 435 OE2 GLU A 352 -0.984 5.251 2.235 1.00 0.00 O1- ATOM 0 H GLU A 352 -3.281 10.704 3.413 1.00 0.00 H new ATOM 0 HA GLU A 352 -4.770 8.483 2.370 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -2.539 8.355 1.155 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -1.788 8.105 2.719 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -3.230 6.098 3.058 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -3.900 6.334 1.456 1.00 0.00 H new ATOM 442 N LYS A 353 -4.969 7.879 4.738 1.00 0.00 N ATOM 443 CA LYS A 353 -5.178 7.590 6.144 1.00 0.00 C ATOM 444 C LYS A 353 -4.274 6.460 6.621 1.00 0.00 C ATOM 445 O LYS A 353 -4.014 5.503 5.891 1.00 0.00 O ATOM 446 CB LYS A 353 -6.644 7.247 6.408 1.00 0.00 C ATOM 447 CG LYS A 353 -6.990 7.042 7.879 1.00 0.00 C ATOM 448 CD LYS A 353 -6.836 8.328 8.686 1.00 0.00 C ATOM 449 CE LYS A 353 -7.237 8.120 10.139 1.00 0.00 C ATOM 450 NZ LYS A 353 -8.594 7.524 10.280 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.735 7.586 4.131 1.00 0.00 H new ATOM 0 HA LYS A 353 -4.919 8.486 6.709 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -7.269 8.046 6.009 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -6.897 6.340 5.858 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -8.015 6.681 7.964 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -6.345 6.271 8.299 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -5.802 8.669 8.637 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -7.451 9.112 8.245 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -6.507 7.471 10.624 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -7.209 9.077 10.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -8.901 7.590 11.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -9.264 8.040 9.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -8.566 6.525 9.992 1.00 0.00 H new ATOM 532 N MET A 360 -4.410 12.861 11.292 1.00 0.00 N ATOM 533 CA MET A 360 -4.086 13.000 9.887 1.00 0.00 C ATOM 534 C MET A 360 -3.448 14.351 9.584 1.00 0.00 C ATOM 535 O MET A 360 -4.026 15.410 9.847 1.00 0.00 O ATOM 536 CB MET A 360 -5.336 12.766 9.016 1.00 0.00 C ATOM 537 CG MET A 360 -5.261 13.388 7.625 1.00 0.00 C ATOM 538 SD MET A 360 -3.924 12.717 6.620 1.00 0.00 S ATOM 539 CE MET A 360 -4.523 11.064 6.347 1.00 0.00 C ATOM 0 HA MET A 360 -3.349 12.236 9.640 1.00 0.00 H new ATOM 0 HB2 MET A 360 -5.496 11.693 8.913 1.00 0.00 H new ATOM 0 HB3 MET A 360 -6.206 13.169 9.535 1.00 0.00 H new ATOM 0 HG2 MET A 360 -6.209 13.229 7.111 1.00 0.00 H new ATOM 0 HG3 MET A 360 -5.128 14.466 7.722 1.00 0.00 H new ATOM 0 HE1 MET A 360 -3.809 10.347 6.752 1.00 0.00 H new ATOM 0 HE2 MET A 360 -5.485 10.939 6.845 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.643 10.892 5.277 1.00 0.00 H new ATOM 549 N VAL A 361 -2.247 14.296 9.047 1.00 0.00 N ATOM 550 CA VAL A 361 -1.518 15.481 8.654 1.00 0.00 C ATOM 551 C VAL A 361 -1.358 15.489 7.138 1.00 0.00 C ATOM 552 O VAL A 361 -0.996 14.460 6.541 1.00 0.00 O ATOM 553 CB VAL A 361 -0.117 15.533 9.316 1.00 0.00 C ATOM 554 CG1 VAL A 361 0.609 16.825 8.963 1.00 0.00 C ATOM 555 CG2 VAL A 361 -0.225 15.372 10.828 1.00 0.00 C ATOM 0 H VAL A 361 -1.748 13.424 8.871 1.00 0.00 H new ATOM 0 HA VAL A 361 -2.082 16.354 8.984 1.00 0.00 H new ATOM 0 HB VAL A 361 0.468 14.700 8.925 1.00 0.00 H new ATOM 0 HG11 VAL A 361 1.589 16.834 9.441 1.00 0.00 H new ATOM 0 HG12 VAL A 361 0.732 16.890 7.882 1.00 0.00 H new ATOM 0 HG13 VAL A 361 0.026 17.677 9.313 1.00 0.00 H new ATOM 0 HG21 VAL A 361 0.770 15.412 11.270 1.00 0.00 H new ATOM 0 HG22 VAL A 361 -0.836 16.177 11.237 1.00 0.00 H new ATOM 0 HG23 VAL A 361 -0.687 14.412 11.060 1.00 0.00 H new ATOM 565 N CYS A 362 -1.656 16.631 6.518 1.00 0.00 N ATOM 566 CA CYS A 362 -1.542 16.789 5.072 1.00 0.00 C ATOM 567 C CYS A 362 -0.152 16.398 4.587 1.00 0.00 C ATOM 568 O CYS A 362 0.845 16.619 5.277 1.00 0.00 O ATOM 569 CB CYS A 362 -1.851 18.228 4.677 1.00 0.00 C ATOM 570 SG CYS A 362 -1.785 18.549 2.893 1.00 0.00 S ATOM 0 H CYS A 362 -1.981 17.467 7.003 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.266 16.125 4.598 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.844 18.487 5.043 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -1.144 18.889 5.179 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.816 19.259 2.541 1.00 0.00 H new ATOM 575 N ARG A 363 -0.091 15.838 3.393 1.00 0.00 N ATOM 576 CA ARG A 363 1.167 15.356 2.838 1.00 0.00 C ATOM 577 C ARG A 363 1.835 16.455 2.047 1.00 0.00 C ATOM 578 O ARG A 363 3.048 16.433 1.829 1.00 0.00 O ATOM 579 CB ARG A 363 0.940 14.150 1.915 1.00 0.00 C ATOM 580 CG ARG A 363 -0.320 13.341 2.216 1.00 0.00 C ATOM 581 CD ARG A 363 -0.377 12.845 3.662 1.00 0.00 C ATOM 582 NE ARG A 363 0.549 11.753 3.931 1.00 0.00 N ATOM 583 CZ ARG A 363 0.866 11.329 5.158 1.00 0.00 C ATOM 584 NH1 ARG A 363 0.412 11.980 6.228 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 1.649 10.270 5.315 1.00 0.00 N ATOM 0 H ARG A 363 -0.899 15.704 2.785 1.00 0.00 H new ATOM 0 HA ARG A 363 1.802 15.051 3.669 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.891 14.503 0.885 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.804 13.489 1.985 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.197 13.955 2.013 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.367 12.486 1.542 1.00 0.00 H new ATOM 0 HD2 ARG A 363 -0.155 13.675 4.333 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -1.392 12.516 3.887 1.00 0.00 H new ATOM 0 HE ARG A 363 0.981 11.284 3.135 1.00 0.00 H new ATOM 0 HH11 ARG A 363 -0.179 12.803 6.111 1.00 0.00 H new ATOM 0 HH12 ARG A 363 0.655 11.655 7.164 1.00 0.00 H new ATOM 0 HH21 ARG A 363 2.011 9.777 4.498 1.00 0.00 H new ATOM 0 HH22 ARG A 363 1.890 9.948 6.253 1.00 0.00 H new ATOM 599 N ASN A 364 1.034 17.409 1.606 1.00 0.00 N ATOM 600 CA ASN A 364 1.526 18.521 0.820 1.00 0.00 C ATOM 601 C ASN A 364 2.527 19.338 1.618 1.00 0.00 C ATOM 602 O ASN A 364 2.208 19.883 2.668 1.00 0.00 O ATOM 603 CB ASN A 364 0.359 19.394 0.336 1.00 0.00 C ATOM 604 CG ASN A 364 0.794 20.631 -0.428 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.913 20.706 -0.952 1.00 0.00 O ATOM 606 ND2 ASN A 364 -0.098 21.590 -0.533 1.00 0.00 N ATOM 0 H ASN A 364 0.030 17.433 1.783 1.00 0.00 H new ATOM 0 HA ASN A 364 2.039 18.127 -0.057 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.291 18.794 -0.302 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.235 19.701 1.197 1.00 0.00 H new ATOM 0 HD21 ASN A 364 0.121 22.435 -1.061 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -1.009 21.490 -0.086 1.00 0.00 H new ATOM 613 N GLN A 365 3.739 19.407 1.102 1.00 0.00 N ATOM 614 CA GLN A 365 4.838 20.128 1.745 1.00 0.00 C ATOM 615 C GLN A 365 4.602 21.634 1.764 1.00 0.00 C ATOM 616 O GLN A 365 5.325 22.379 2.420 1.00 0.00 O ATOM 617 CB GLN A 365 6.171 19.813 1.057 1.00 0.00 C ATOM 618 CG GLN A 365 6.081 19.705 -0.459 1.00 0.00 C ATOM 619 CD GLN A 365 5.884 18.272 -0.948 1.00 0.00 C ATOM 620 OE1 GLN A 365 5.316 17.420 -0.107 1.00 0.00 O flip ATOM 621 NE2 GLN A 365 6.272 17.928 -2.063 1.00 0.00 N flip ATOM 0 H GLN A 365 3.998 18.964 0.220 1.00 0.00 H new ATOM 0 HA GLN A 365 4.881 19.786 2.779 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.891 20.590 1.312 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.559 18.875 1.454 1.00 0.00 H new ATOM 0 HG2 GLN A 365 5.253 20.320 -0.812 1.00 0.00 H new ATOM 0 HG3 GLN A 365 6.991 20.111 -0.901 1.00 0.00 H new ATOM 0 HE21 GLN A 365 6.705 18.610 -2.685 1.00 0.00 H new ATOM 0 HE22 GLN A 365 6.161 16.960 -2.366 1.00 0.00 H new ATOM 630 N ASN A 366 3.602 22.075 1.037 1.00 0.00 N ATOM 631 CA ASN A 366 3.240 23.485 0.998 1.00 0.00 C ATOM 632 C ASN A 366 1.988 23.710 1.831 1.00 0.00 C ATOM 633 O ASN A 366 1.341 24.754 1.741 1.00 0.00 O ATOM 634 CB ASN A 366 2.988 23.939 -0.443 1.00 0.00 C ATOM 635 CG ASN A 366 4.159 23.665 -1.364 1.00 0.00 C ATOM 636 OD1 ASN A 366 5.083 24.471 -1.472 1.00 0.00 O ATOM 637 ND2 ASN A 366 4.121 22.533 -2.041 1.00 0.00 N ATOM 0 H ASN A 366 3.015 21.476 0.457 1.00 0.00 H new ATOM 0 HA ASN A 366 4.065 24.069 1.406 1.00 0.00 H new ATOM 0 HB2 ASN A 366 2.104 23.432 -0.828 1.00 0.00 H new ATOM 0 HB3 ASN A 366 2.771 25.007 -0.449 1.00 0.00 H new ATOM 0 HD21 ASN A 366 4.877 22.298 -2.684 1.00 0.00 H new ATOM 0 HD22 ASN A 366 3.336 21.893 -1.921 1.00 0.00 H new ATOM 644 N CYS A 367 1.657 22.724 2.649 1.00 0.00 N ATOM 645 CA CYS A 367 0.469 22.782 3.471 1.00 0.00 C ATOM 646 C CYS A 367 0.734 22.179 4.839 1.00 0.00 C ATOM 647 O CYS A 367 0.935 22.901 5.821 1.00 0.00 O ATOM 648 CB CYS A 367 -0.665 22.032 2.785 1.00 0.00 C ATOM 649 SG CYS A 367 -2.252 22.080 3.674 1.00 0.00 S ATOM 0 H CYS A 367 2.202 21.869 2.758 1.00 0.00 H new ATOM 0 HA CYS A 367 0.186 23.826 3.604 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -0.809 22.450 1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.368 20.991 2.654 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.041 21.160 3.204 1.00 0.00 H new ATOM 654 N LYS A 368 0.757 20.845 4.889 1.00 0.00 N ATOM 655 CA LYS A 368 0.994 20.102 6.125 1.00 0.00 C ATOM 656 C LYS A 368 -0.089 20.399 7.163 1.00 0.00 C ATOM 657 O LYS A 368 0.142 20.279 8.371 1.00 0.00 O ATOM 658 CB LYS A 368 2.380 20.436 6.673 1.00 0.00 C ATOM 659 CG LYS A 368 3.497 20.106 5.702 1.00 0.00 C ATOM 660 CD LYS A 368 4.691 21.039 5.854 1.00 0.00 C ATOM 661 CE LYS A 368 4.388 22.451 5.345 1.00 0.00 C ATOM 662 NZ LYS A 368 3.636 23.276 6.328 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.612 20.251 4.073 1.00 0.00 H new ATOM 0 HA LYS A 368 0.951 19.036 5.903 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.421 21.497 6.919 1.00 0.00 H new ATOM 0 HB3 LYS A 368 2.539 19.888 7.601 1.00 0.00 H new ATOM 0 HG2 LYS A 368 3.820 19.077 5.860 1.00 0.00 H new ATOM 0 HG3 LYS A 368 3.118 20.168 4.682 1.00 0.00 H new ATOM 0 HD2 LYS A 368 4.981 21.087 6.903 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.541 20.631 5.306 1.00 0.00 H new ATOM 0 HE2 LYS A 368 5.325 22.952 5.101 1.00 0.00 H new ATOM 0 HE3 LYS A 368 3.813 22.382 4.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 3.970 24.260 6.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 2.621 23.244 6.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 3.791 22.902 7.286 1.00 0.00 H new ATOM 676 N ALA A 369 -1.271 20.773 6.683 1.00 0.00 N ATOM 677 CA ALA A 369 -2.397 21.079 7.550 1.00 0.00 C ATOM 678 C ALA A 369 -2.813 19.853 8.356 1.00 0.00 C ATOM 679 O ALA A 369 -2.936 18.758 7.820 1.00 0.00 O ATOM 680 CB ALA A 369 -3.575 21.599 6.727 1.00 0.00 C ATOM 0 H ALA A 369 -1.472 20.871 5.688 1.00 0.00 H new ATOM 0 HA ALA A 369 -2.087 21.856 8.249 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -4.411 21.824 7.390 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -3.278 22.504 6.198 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -3.878 20.840 6.006 1.00 0.00 H new ATOM 686 N GLU A 370 -3.003 20.042 9.645 1.00 0.00 N ATOM 687 CA GLU A 370 -3.422 18.963 10.519 1.00 0.00 C ATOM 688 C GLU A 370 -4.920 19.037 10.731 1.00 0.00 C ATOM 689 O GLU A 370 -5.435 20.060 11.194 1.00 0.00 O ATOM 690 CB GLU A 370 -2.690 19.053 11.852 1.00 0.00 C ATOM 691 CG GLU A 370 -1.181 19.018 11.714 1.00 0.00 C ATOM 692 CD GLU A 370 -0.476 19.124 13.039 1.00 0.00 C ATOM 693 OE1 GLU A 370 -0.535 18.164 13.824 1.00 0.00 O1- ATOM 694 OE2 GLU A 370 0.139 20.175 13.312 1.00 0.00 O ATOM 0 H GLU A 370 -2.873 20.938 10.114 1.00 0.00 H new ATOM 0 HA GLU A 370 -3.176 18.007 10.056 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -2.980 19.975 12.356 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -3.008 18.228 12.489 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -0.886 18.091 11.223 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -0.860 19.836 11.069 1.00 0.00 H new ATOM 701 N PHE A 371 -5.617 17.971 10.395 1.00 0.00 N ATOM 702 CA PHE A 371 -7.066 17.964 10.487 1.00 0.00 C ATOM 703 C PHE A 371 -7.609 16.582 10.828 1.00 0.00 C ATOM 704 O PHE A 371 -6.939 15.564 10.622 1.00 0.00 O ATOM 705 CB PHE A 371 -7.686 18.472 9.170 1.00 0.00 C ATOM 706 CG PHE A 371 -7.151 17.792 7.937 1.00 0.00 C ATOM 707 CD1 PHE A 371 -7.699 16.604 7.482 1.00 0.00 C ATOM 708 CD2 PHE A 371 -6.096 18.346 7.231 1.00 0.00 C ATOM 709 CE1 PHE A 371 -7.203 15.985 6.354 1.00 0.00 C ATOM 710 CE2 PHE A 371 -5.595 17.730 6.104 1.00 0.00 C ATOM 711 CZ PHE A 371 -6.150 16.551 5.665 1.00 0.00 C ATOM 0 H PHE A 371 -5.207 17.100 10.057 1.00 0.00 H new ATOM 0 HA PHE A 371 -7.346 18.635 11.299 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.766 18.330 9.211 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -7.508 19.544 9.087 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -8.524 16.157 8.017 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -5.659 19.274 7.568 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -7.638 15.058 6.010 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -4.769 18.172 5.567 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.762 16.068 4.781 1.00 0.00 H new ATOM 721 N CYS A 372 -8.824 16.559 11.353 1.00 0.00 N ATOM 722 CA CYS A 372 -9.503 15.324 11.682 1.00 0.00 C ATOM 723 C CYS A 372 -9.986 14.676 10.412 1.00 0.00 C ATOM 724 O CYS A 372 -10.965 15.103 9.852 1.00 0.00 O ATOM 725 CB CYS A 372 -10.702 15.605 12.602 1.00 0.00 C ATOM 726 SG CYS A 372 -11.715 14.135 13.040 1.00 0.00 S ATOM 0 H CYS A 372 -9.364 17.399 11.562 1.00 0.00 H new ATOM 0 HA CYS A 372 -8.811 14.660 12.200 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -10.335 16.060 13.522 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -11.346 16.339 12.118 1.00 0.00 H new ATOM 0 HG CYS A 372 -12.692 14.497 13.818 1.00 0.00 H new ATOM 731 N TRP A 373 -9.276 13.666 9.952 1.00 0.00 N ATOM 732 CA TRP A 373 -9.654 12.934 8.741 1.00 0.00 C ATOM 733 C TRP A 373 -11.120 12.505 8.781 1.00 0.00 C ATOM 734 O TRP A 373 -11.818 12.535 7.763 1.00 0.00 O ATOM 735 CB TRP A 373 -8.750 11.697 8.587 1.00 0.00 C ATOM 736 CG TRP A 373 -9.316 10.610 7.707 1.00 0.00 C ATOM 737 CD1 TRP A 373 -10.279 9.705 8.049 1.00 0.00 C ATOM 738 CD2 TRP A 373 -8.942 10.301 6.366 1.00 0.00 C ATOM 739 NE1 TRP A 373 -10.530 8.863 7.002 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.725 9.202 5.957 1.00 0.00 C ATOM 741 CE3 TRP A 373 -8.030 10.843 5.468 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.616 8.638 4.694 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -7.924 10.280 4.212 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.713 9.190 3.839 1.00 0.00 C ATOM 0 H TRP A 373 -8.424 13.324 10.397 1.00 0.00 H new ATOM 0 HA TRP A 373 -9.524 13.597 7.886 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -7.790 12.014 8.179 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -8.555 11.281 9.575 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -10.772 9.661 9.009 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -11.211 8.103 7.003 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.417 11.687 5.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -10.224 7.795 4.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.218 10.690 3.505 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.604 8.775 2.848 1.00 0.00 H new ATOM 755 N VAL A 374 -11.571 12.126 9.964 1.00 0.00 N ATOM 756 CA VAL A 374 -12.907 11.588 10.171 1.00 0.00 C ATOM 757 C VAL A 374 -14.004 12.540 9.682 1.00 0.00 C ATOM 758 O VAL A 374 -14.994 12.103 9.101 1.00 0.00 O ATOM 759 CB VAL A 374 -13.122 11.240 11.660 1.00 0.00 C ATOM 760 CG1 VAL A 374 -14.465 10.563 11.885 1.00 0.00 C ATOM 761 CG2 VAL A 374 -11.984 10.361 12.151 1.00 0.00 C ATOM 0 H VAL A 374 -11.015 12.183 10.818 1.00 0.00 H new ATOM 0 HA VAL A 374 -12.982 10.679 9.574 1.00 0.00 H new ATOM 0 HB VAL A 374 -13.128 12.167 12.233 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -14.583 10.332 12.944 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -15.266 11.230 11.567 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -14.509 9.641 11.305 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -12.140 10.118 13.202 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -11.956 9.442 11.566 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -11.039 10.892 12.038 1.00 0.00 H new ATOM 771 N CYS A 375 -13.824 13.830 9.900 1.00 0.00 N ATOM 772 CA CYS A 375 -14.819 14.809 9.466 1.00 0.00 C ATOM 773 C CYS A 375 -14.201 15.859 8.538 1.00 0.00 C ATOM 774 O CYS A 375 -14.905 16.722 8.001 1.00 0.00 O ATOM 775 CB CYS A 375 -15.446 15.489 10.681 1.00 0.00 C ATOM 776 SG CYS A 375 -14.261 16.417 11.716 1.00 0.00 S ATOM 0 H CYS A 375 -13.010 14.227 10.369 1.00 0.00 H new ATOM 0 HA CYS A 375 -15.592 14.280 8.908 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -16.225 16.171 10.340 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -15.933 14.732 11.296 1.00 0.00 H new ATOM 0 HG CYS A 375 -13.375 15.599 12.201 1.00 0.00 H new ATOM 781 N LEU A 376 -12.893 15.769 8.358 1.00 0.00 N ATOM 782 CA LEU A 376 -12.118 16.738 7.573 1.00 0.00 C ATOM 783 C LEU A 376 -12.209 18.133 8.191 1.00 0.00 C ATOM 784 O LEU A 376 -12.185 19.146 7.486 1.00 0.00 O ATOM 785 CB LEU A 376 -12.545 16.756 6.095 1.00 0.00 C ATOM 786 CG LEU A 376 -12.112 15.552 5.253 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.469 15.773 3.795 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.619 15.297 5.401 1.00 0.00 C ATOM 0 H LEU A 376 -12.327 15.018 8.753 1.00 0.00 H new ATOM 0 HA LEU A 376 -11.076 16.419 7.599 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.632 16.831 6.053 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -12.145 17.659 5.633 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.645 14.673 5.614 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.155 14.909 3.209 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -13.547 15.904 3.700 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -11.962 16.665 3.427 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.335 14.437 4.794 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -10.065 16.175 5.069 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -10.386 15.096 6.447 1.00 0.00 H new