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= -0.299 USER MOD Set 1.2: A 375 CYS SG : rot -48:sc= 0.366 USER MOD Set 2.1: A 344 CYS SG : rot 65:sc= 0.455! USER MOD Set 2.2: A 347 CYS SG : rot -39:sc= 0.963 USER MOD Set 2.3: A 362 CYS SG : rot 126:sc= -1.84 USER MOD Set 2.4: A 364 ASN : amide:sc= 2.14 K(o=2.4,f=-4.3!) USER MOD Set 2.5: A 366 ASN : amide:sc= 1.03 K(o=2.4,f=0.45) USER MOD Set 2.6: A 367 CYS SG : rot -169:sc= -0.365 USER MOD Single : A 341 THR OG1 : rot 13:sc= 0.807 USER MOD Single : A 342 LYS NZ :NH3+ -165:sc= 1.1 (180deg=0.96) 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=-0.02) USER MOD Single : A 350 THR OG1 : rot 180:sc= 0 USER MOD Single : A 353 LYS NZ :NH3+ -147:sc= 0 (180deg=-0.148) USER MOD Single : A 360 MET CE :methyl -126:sc= -0.996 (180deg=-5.13!) USER MOD Single : A 365 GLN :FLIP amide:sc= -0.327 F(o=-3.2,f=-0.33) USER MOD Single : A 368 LYS NZ :NH3+ -112:sc= -1.1 (180deg=-3.04!) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.779 6.855 -0.462 1.00 0.00 N ATOM 255 CA THR A 341 -8.854 7.904 -0.138 1.00 0.00 C ATOM 256 C THR A 341 -9.579 9.240 -0.199 1.00 0.00 C ATOM 257 O THR A 341 -10.665 9.324 -0.767 1.00 0.00 O ATOM 258 CB THR A 341 -7.680 7.915 -1.122 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.686 6.706 -1.895 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.370 8.021 -0.376 1.00 0.00 C ATOM 0 HA THR A 341 -8.463 7.733 0.865 1.00 0.00 H new ATOM 0 HB THR A 341 -7.786 8.776 -1.782 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.542 6.244 -1.773 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.545 8.028 -1.088 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.356 8.943 0.205 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.263 7.168 0.295 1.00 0.00 H new ATOM 268 N LYS A 342 -9.000 10.269 0.384 1.00 0.00 N ATOM 269 CA LYS A 342 -9.632 11.579 0.385 1.00 0.00 C ATOM 270 C LYS A 342 -8.605 12.665 0.168 1.00 0.00 C ATOM 271 O LYS A 342 -7.423 12.377 -0.053 1.00 0.00 O ATOM 272 CB LYS A 342 -10.422 11.822 1.684 1.00 0.00 C ATOM 273 CG LYS A 342 -11.545 10.818 1.906 1.00 0.00 C ATOM 274 CD LYS A 342 -12.528 11.265 2.985 1.00 0.00 C ATOM 275 CE LYS A 342 -11.851 11.483 4.327 1.00 0.00 C ATOM 276 NZ LYS A 342 -12.843 11.598 5.423 1.00 0.00 N1+ ATOM 0 H LYS A 342 -8.099 10.228 0.861 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.342 11.607 -0.441 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.736 11.782 2.530 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.843 12.827 1.662 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -12.083 10.667 0.970 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -11.117 9.856 2.186 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -13.013 12.189 2.671 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.311 10.515 3.093 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.174 10.654 4.533 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.244 12.388 4.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.383 11.993 6.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.618 12.225 5.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.225 10.657 5.645 1.00 0.00 H new ATOM 290 N GLU A 343 -9.043 13.899 0.229 1.00 0.00 N ATOM 291 CA GLU A 343 -8.167 15.021 -0.005 1.00 0.00 C ATOM 292 C GLU A 343 -8.132 15.949 1.192 1.00 0.00 C ATOM 293 O GLU A 343 -8.947 15.829 2.112 1.00 0.00 O ATOM 294 CB GLU A 343 -8.609 15.787 -1.254 1.00 0.00 C ATOM 295 CG GLU A 343 -8.638 14.931 -2.508 1.00 0.00 C ATOM 296 CD GLU A 343 -9.199 15.658 -3.703 1.00 0.00 C ATOM 297 OE1 GLU A 343 -10.425 15.884 -3.750 1.00 0.00 O ATOM 298 OE2 GLU A 343 -8.421 15.992 -4.620 1.00 0.00 O1- ATOM 0 H GLU A 343 -10.008 14.153 0.440 1.00 0.00 H new ATOM 0 HA GLU A 343 -7.160 14.634 -0.162 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.602 16.203 -1.084 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.934 16.628 -1.413 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.626 14.595 -2.736 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -9.235 14.039 -2.319 1.00 0.00 H new ATOM 305 N CYS A 344 -7.177 16.859 1.180 1.00 0.00 N ATOM 306 CA CYS A 344 -7.021 17.833 2.234 1.00 0.00 C ATOM 307 C CYS A 344 -8.124 18.877 2.154 1.00 0.00 C ATOM 308 O CYS A 344 -8.397 19.419 1.090 1.00 0.00 O ATOM 309 CB CYS A 344 -5.652 18.505 2.112 1.00 0.00 C ATOM 310 SG CYS A 344 -5.320 19.809 3.342 1.00 0.00 S ATOM 0 H CYS A 344 -6.486 16.941 0.434 1.00 0.00 H new ATOM 0 HA CYS A 344 -7.090 17.329 3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.880 17.740 2.198 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.564 18.936 1.115 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.267 19.282 4.529 1.00 0.00 H new ATOM 315 N PRO A 345 -8.764 19.181 3.280 1.00 0.00 N ATOM 316 CA PRO A 345 -9.823 20.181 3.333 1.00 0.00 C ATOM 317 C PRO A 345 -9.266 21.607 3.316 1.00 0.00 C ATOM 318 O PRO A 345 -9.997 22.578 3.538 1.00 0.00 O ATOM 319 CB PRO A 345 -10.525 19.884 4.658 1.00 0.00 C ATOM 320 CG PRO A 345 -9.475 19.264 5.517 1.00 0.00 C ATOM 321 CD PRO A 345 -8.515 18.561 4.591 1.00 0.00 C ATOM 0 HA PRO A 345 -10.487 20.127 2.471 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -10.918 20.795 5.110 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.369 19.209 4.516 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -8.959 20.023 6.106 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -9.918 18.560 6.222 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.481 18.700 4.908 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.699 17.487 4.566 1.00 0.00 H new ATOM 329 N LYS A 346 -7.973 21.727 3.072 1.00 0.00 N ATOM 330 CA LYS A 346 -7.331 23.013 3.002 1.00 0.00 C ATOM 331 C LYS A 346 -6.786 23.291 1.600 1.00 0.00 C ATOM 332 O LYS A 346 -7.106 24.316 1.000 1.00 0.00 O ATOM 333 CB LYS A 346 -6.233 23.126 4.070 1.00 0.00 C ATOM 334 CG LYS A 346 -5.131 24.110 3.721 1.00 0.00 C ATOM 335 CD LYS A 346 -4.399 24.618 4.953 1.00 0.00 C ATOM 336 CE LYS A 346 -5.302 25.469 5.835 1.00 0.00 C ATOM 337 NZ LYS A 346 -4.550 26.107 6.940 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.348 20.936 2.919 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.080 23.778 3.209 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -6.688 23.426 5.014 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -5.791 22.142 4.228 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.418 23.631 3.050 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.559 24.955 3.181 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -4.023 23.771 5.527 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -3.533 25.205 4.646 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -5.781 26.239 5.229 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -6.097 24.848 6.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -5.200 26.678 7.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -4.114 25.372 7.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -3.808 26.720 6.546 1.00 0.00 H new ATOM 351 N CYS A 347 -5.977 22.378 1.076 1.00 0.00 N ATOM 352 CA CYS A 347 -5.386 22.572 -0.246 1.00 0.00 C ATOM 353 C CYS A 347 -5.961 21.608 -1.280 1.00 0.00 C ATOM 354 O CYS A 347 -5.605 21.668 -2.465 1.00 0.00 O ATOM 355 CB CYS A 347 -3.864 22.442 -0.173 1.00 0.00 C ATOM 356 SG CYS A 347 -3.277 20.889 0.557 1.00 0.00 S ATOM 0 H CYS A 347 -5.717 21.506 1.537 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.640 23.580 -0.573 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.455 22.533 -1.179 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.468 23.275 0.408 1.00 0.00 H new ATOM 0 HG CYS A 347 -4.036 20.568 1.562 1.00 0.00 H new ATOM 361 N HIS A 348 -6.842 20.720 -0.828 1.00 0.00 N ATOM 362 CA HIS A 348 -7.492 19.736 -1.696 1.00 0.00 C ATOM 363 C HIS A 348 -6.477 18.866 -2.414 1.00 0.00 C ATOM 364 O HIS A 348 -6.564 18.650 -3.626 1.00 0.00 O ATOM 365 CB HIS A 348 -8.439 20.409 -2.698 1.00 0.00 C ATOM 366 CG HIS A 348 -9.699 20.925 -2.081 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.903 20.289 -2.278 1.00 0.00 N ATOM 368 CD2 HIS A 348 -9.894 22.010 -1.293 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.795 20.994 -1.606 1.00 0.00 C ATOM 370 NE2 HIS A 348 -11.231 22.043 -0.999 1.00 0.00 N ATOM 0 H HIS A 348 -7.127 20.660 0.150 1.00 0.00 H new ATOM 0 HA HIS A 348 -8.089 19.089 -1.053 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -7.916 21.235 -3.180 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.694 19.694 -3.480 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -9.142 22.711 -0.962 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.847 20.754 -1.554 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -11.707 22.738 -0.424 1.00 0.00 H new ATOM 378 N VAL A 349 -5.523 18.365 -1.662 1.00 0.00 N ATOM 379 CA VAL A 349 -4.506 17.497 -2.210 1.00 0.00 C ATOM 380 C VAL A 349 -4.866 16.056 -1.891 1.00 0.00 C ATOM 381 O VAL A 349 -5.365 15.770 -0.807 1.00 0.00 O ATOM 382 CB VAL A 349 -3.089 17.832 -1.646 1.00 0.00 C ATOM 383 CG1 VAL A 349 -3.020 17.584 -0.158 1.00 0.00 C ATOM 384 CG2 VAL A 349 -2.009 17.044 -2.369 1.00 0.00 C ATOM 0 H VAL A 349 -5.430 18.546 -0.662 1.00 0.00 H new ATOM 0 HA VAL A 349 -4.468 17.648 -3.289 1.00 0.00 H new ATOM 0 HB VAL A 349 -2.910 18.893 -1.822 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -2.021 17.826 0.205 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.753 18.211 0.350 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -3.236 16.535 0.046 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -1.034 17.299 -1.954 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -2.190 15.977 -2.241 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -2.028 17.291 -3.431 1.00 0.00 H new ATOM 394 N THR A 350 -4.646 15.162 -2.830 1.00 0.00 N ATOM 395 CA THR A 350 -4.956 13.771 -2.614 1.00 0.00 C ATOM 396 C THR A 350 -4.015 13.194 -1.570 1.00 0.00 C ATOM 397 O THR A 350 -2.816 13.055 -1.808 1.00 0.00 O ATOM 398 CB THR A 350 -4.844 12.965 -3.918 1.00 0.00 C ATOM 399 OG1 THR A 350 -5.575 13.635 -4.964 1.00 0.00 O ATOM 400 CG2 THR A 350 -5.413 11.569 -3.730 1.00 0.00 C ATOM 0 H THR A 350 -4.255 15.375 -3.747 1.00 0.00 H new ATOM 0 HA THR A 350 -5.985 13.702 -2.261 1.00 0.00 H new ATOM 0 HB THR A 350 -3.791 12.887 -4.190 1.00 0.00 H new ATOM 0 HG1 THR A 350 -5.501 13.121 -5.795 1.00 0.00 H new ATOM 0 HG21 THR A 350 -5.326 11.012 -4.663 1.00 0.00 H new ATOM 0 HG22 THR A 350 -4.859 11.053 -2.946 1.00 0.00 H new ATOM 0 HG23 THR A 350 -6.463 11.639 -3.446 1.00 0.00 H new ATOM 408 N ILE A 351 -4.553 12.887 -0.413 1.00 0.00 N ATOM 409 CA ILE A 351 -3.761 12.367 0.666 1.00 0.00 C ATOM 410 C ILE A 351 -3.946 10.870 0.739 1.00 0.00 C ATOM 411 O ILE A 351 -4.472 10.271 -0.187 1.00 0.00 O ATOM 412 CB ILE A 351 -4.153 13.013 2.018 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.571 12.602 2.414 1.00 0.00 C ATOM 414 CG2 ILE A 351 -4.043 14.536 1.943 1.00 0.00 C ATOM 415 CD1 ILE A 351 -6.105 13.335 3.617 1.00 0.00 C ATOM 0 H ILE A 351 -5.545 12.991 -0.198 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.715 12.606 0.474 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.460 12.656 2.780 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.238 12.775 1.570 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.585 11.531 2.617 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.323 14.969 2.903 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -3.017 14.815 1.704 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.711 14.911 1.168 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -7.115 12.989 3.835 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.462 13.142 4.476 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -6.125 14.405 3.412 1.00 0.00 H new ATOM 427 N GLU A 352 -3.522 10.275 1.829 1.00 0.00 N ATOM 428 CA GLU A 352 -3.669 8.853 2.015 1.00 0.00 C ATOM 429 C GLU A 352 -3.547 8.517 3.485 1.00 0.00 C ATOM 430 O GLU A 352 -2.620 8.969 4.158 1.00 0.00 O ATOM 431 CB GLU A 352 -2.630 8.085 1.210 1.00 0.00 C ATOM 432 CG GLU A 352 -2.971 6.619 1.036 1.00 0.00 C ATOM 433 CD GLU A 352 -1.874 5.853 0.342 1.00 0.00 C ATOM 434 OE1 GLU A 352 -1.752 5.960 -0.897 1.00 0.00 O1- ATOM 435 OE2 GLU A 352 -1.116 5.146 1.034 1.00 0.00 O ATOM 0 H GLU A 352 -3.070 10.759 2.605 1.00 0.00 H new ATOM 0 HA GLU A 352 -4.655 8.557 1.657 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -2.528 8.546 0.228 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -1.662 8.170 1.704 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -3.159 6.174 2.013 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -3.893 6.529 0.462 1.00 0.00 H new ATOM 442 N LYS A 353 -4.491 7.756 3.982 1.00 0.00 N ATOM 443 CA LYS A 353 -4.520 7.390 5.384 1.00 0.00 C ATOM 444 C LYS A 353 -3.715 6.116 5.638 1.00 0.00 C ATOM 445 O LYS A 353 -3.652 5.228 4.786 1.00 0.00 O ATOM 446 CB LYS A 353 -5.968 7.194 5.849 1.00 0.00 C ATOM 447 CG LYS A 353 -6.120 7.054 7.354 1.00 0.00 C ATOM 448 CD LYS A 353 -5.732 8.340 8.060 1.00 0.00 C ATOM 449 CE LYS A 353 -5.711 8.164 9.558 1.00 0.00 C ATOM 450 NZ LYS A 353 -4.822 9.154 10.222 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.260 7.372 3.432 1.00 0.00 H new ATOM 0 HA LYS A 353 -4.065 8.201 5.953 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -6.565 8.041 5.511 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -6.376 6.305 5.369 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -7.151 6.798 7.597 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -5.496 6.235 7.712 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -4.749 8.662 7.717 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -6.436 9.128 7.795 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -6.723 8.266 9.949 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -5.375 7.156 9.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -4.390 8.723 11.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -4.075 9.448 9.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -5.379 9.985 10.506 1.00 0.00 H new ATOM 532 N MET A 360 -4.473 12.602 10.963 1.00 0.00 N ATOM 533 CA MET A 360 -4.043 12.681 9.574 1.00 0.00 C ATOM 534 C MET A 360 -3.326 14.002 9.284 1.00 0.00 C ATOM 535 O MET A 360 -3.846 15.085 9.557 1.00 0.00 O ATOM 536 CB MET A 360 -5.246 12.481 8.636 1.00 0.00 C ATOM 537 CG MET A 360 -5.133 13.172 7.280 1.00 0.00 C ATOM 538 SD MET A 360 -3.773 12.562 6.267 1.00 0.00 S ATOM 539 CE MET A 360 -4.361 10.933 5.855 1.00 0.00 C ATOM 0 HA MET A 360 -3.325 11.881 9.392 1.00 0.00 H new ATOM 0 HB2 MET A 360 -5.384 11.412 8.471 1.00 0.00 H new ATOM 0 HB3 MET A 360 -6.143 12.845 9.138 1.00 0.00 H new ATOM 0 HG2 MET A 360 -6.068 13.039 6.735 1.00 0.00 H new ATOM 0 HG3 MET A 360 -5.005 14.243 7.437 1.00 0.00 H new ATOM 0 HE1 MET A 360 -3.609 10.194 6.132 1.00 0.00 H new ATOM 0 HE2 MET A 360 -5.285 10.732 6.398 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.550 10.875 4.783 1.00 0.00 H new ATOM 549 N VAL A 361 -2.127 13.893 8.749 1.00 0.00 N ATOM 550 CA VAL A 361 -1.340 15.054 8.380 1.00 0.00 C ATOM 551 C VAL A 361 -1.225 15.131 6.860 1.00 0.00 C ATOM 552 O VAL A 361 -0.893 14.128 6.199 1.00 0.00 O ATOM 553 CB VAL A 361 0.079 15.004 9.001 1.00 0.00 C ATOM 554 CG1 VAL A 361 0.855 16.278 8.684 1.00 0.00 C ATOM 555 CG2 VAL A 361 -0.001 14.785 10.505 1.00 0.00 C ATOM 0 H VAL A 361 -1.671 13.001 8.558 1.00 0.00 H new ATOM 0 HA VAL A 361 -1.847 15.939 8.765 1.00 0.00 H new ATOM 0 HB VAL A 361 0.613 14.163 8.560 1.00 0.00 H new ATOM 0 HG11 VAL A 361 1.848 16.220 9.130 1.00 0.00 H new ATOM 0 HG12 VAL A 361 0.949 16.388 7.604 1.00 0.00 H new ATOM 0 HG13 VAL A 361 0.324 17.138 9.091 1.00 0.00 H new ATOM 0 HG21 VAL A 361 1.006 14.753 10.922 1.00 0.00 H new ATOM 0 HG22 VAL A 361 -0.558 15.603 10.963 1.00 0.00 H new ATOM 0 HG23 VAL A 361 -0.508 13.842 10.709 1.00 0.00 H new ATOM 565 N CYS A 362 -1.511 16.311 6.310 1.00 0.00 N ATOM 566 CA CYS A 362 -1.465 16.551 4.869 1.00 0.00 C ATOM 567 C CYS A 362 -0.120 16.142 4.274 1.00 0.00 C ATOM 568 O CYS A 362 0.909 16.145 4.956 1.00 0.00 O ATOM 569 CB CYS A 362 -1.741 18.024 4.573 1.00 0.00 C ATOM 570 SG CYS A 362 -1.862 18.431 2.808 1.00 0.00 S ATOM 0 H CYS A 362 -1.782 17.130 6.854 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.237 15.937 4.405 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.671 18.311 5.063 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -0.948 18.625 5.017 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.992 19.031 2.578 1.00 0.00 H new ATOM 575 N ARG A 363 -0.140 15.808 3.000 1.00 0.00 N ATOM 576 CA ARG A 363 1.057 15.364 2.304 1.00 0.00 C ATOM 577 C ARG A 363 1.735 16.551 1.662 1.00 0.00 C ATOM 578 O ARG A 363 2.958 16.581 1.502 1.00 0.00 O ATOM 579 CB ARG A 363 0.699 14.363 1.208 1.00 0.00 C ATOM 580 CG ARG A 363 -0.492 13.469 1.533 1.00 0.00 C ATOM 581 CD ARG A 363 -0.254 12.611 2.768 1.00 0.00 C ATOM 582 NE ARG A 363 0.797 11.619 2.550 1.00 0.00 N ATOM 583 CZ ARG A 363 1.016 10.561 3.337 1.00 0.00 C ATOM 584 NH1 ARG A 363 0.261 10.358 4.414 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 1.991 9.714 3.047 1.00 0.00 N ATOM 0 H ARG A 363 -0.978 15.835 2.419 1.00 0.00 H new ATOM 0 HA ARG A 363 1.720 14.889 3.027 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.487 14.910 0.289 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.567 13.733 1.011 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.376 14.088 1.689 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.701 12.823 0.680 1.00 0.00 H new ATOM 0 HD2 ARG A 363 0.020 13.251 3.607 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -1.180 12.105 3.042 1.00 0.00 H new ATOM 0 HE ARG A 363 1.406 11.743 1.741 1.00 0.00 H new ATOM 0 HH11 ARG A 363 -0.489 11.011 4.642 1.00 0.00 H new ATOM 0 HH12 ARG A 363 0.432 9.549 5.012 1.00 0.00 H new ATOM 0 HH21 ARG A 363 2.574 9.869 2.224 1.00 0.00 H new ATOM 0 HH22 ARG A 363 2.160 8.906 3.646 1.00 0.00 H new ATOM 599 N ASN A 364 0.923 17.529 1.295 1.00 0.00 N ATOM 600 CA ASN A 364 1.399 18.726 0.638 1.00 0.00 C ATOM 601 C ASN A 364 2.365 19.480 1.530 1.00 0.00 C ATOM 602 O ASN A 364 2.012 19.917 2.618 1.00 0.00 O ATOM 603 CB ASN A 364 0.206 19.607 0.239 1.00 0.00 C ATOM 604 CG ASN A 364 0.601 20.901 -0.443 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.696 21.028 -0.994 1.00 0.00 O ATOM 606 ND2 ASN A 364 -0.306 21.857 -0.436 1.00 0.00 N ATOM 0 H ASN A 364 -0.086 17.511 1.446 1.00 0.00 H new ATOM 0 HA ASN A 364 1.940 18.445 -0.266 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.445 19.041 -0.427 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.375 19.840 1.131 1.00 0.00 H new ATOM 0 HD21 ASN A 364 -0.114 22.745 -0.899 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -1.200 21.709 0.033 1.00 0.00 H new ATOM 613 N GLN A 365 3.594 19.615 1.059 1.00 0.00 N ATOM 614 CA GLN A 365 4.646 20.311 1.802 1.00 0.00 C ATOM 615 C GLN A 365 4.364 21.805 1.895 1.00 0.00 C ATOM 616 O GLN A 365 4.988 22.522 2.672 1.00 0.00 O ATOM 617 CB GLN A 365 6.016 20.077 1.171 1.00 0.00 C ATOM 618 CG GLN A 365 6.021 20.141 -0.347 1.00 0.00 C ATOM 619 CD GLN A 365 5.971 18.762 -0.988 1.00 0.00 C ATOM 620 OE1 GLN A 365 5.382 17.799 -0.295 1.00 0.00 O flip ATOM 621 NE2 GLN A 365 6.476 18.564 -2.087 1.00 0.00 N flip ATOM 0 H GLN A 365 3.895 19.249 0.156 1.00 0.00 H new ATOM 0 HA GLN A 365 4.653 19.898 2.811 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.713 20.820 1.557 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.386 19.100 1.484 1.00 0.00 H new ATOM 0 HG2 GLN A 365 5.166 20.727 -0.686 1.00 0.00 H new ATOM 0 HG3 GLN A 365 6.918 20.662 -0.683 1.00 0.00 H new ATOM 0 HE21 GLN A 365 6.921 19.332 -2.590 1.00 0.00 H new ATOM 0 HE22 GLN A 365 6.452 17.631 -2.499 1.00 0.00 H new ATOM 630 N ASN A 366 3.434 22.264 1.094 1.00 0.00 N ATOM 631 CA ASN A 366 3.025 23.659 1.104 1.00 0.00 C ATOM 632 C ASN A 366 1.814 23.815 2.013 1.00 0.00 C ATOM 633 O ASN A 366 1.152 24.855 2.026 1.00 0.00 O ATOM 634 CB ASN A 366 2.668 24.127 -0.314 1.00 0.00 C ATOM 635 CG ASN A 366 3.770 23.867 -1.322 1.00 0.00 C ATOM 636 OD1 ASN A 366 4.687 24.666 -1.481 1.00 0.00 O ATOM 637 ND2 ASN A 366 3.674 22.754 -2.026 1.00 0.00 N ATOM 0 H ASN A 366 2.936 21.687 0.416 1.00 0.00 H new ATOM 0 HA ASN A 366 3.850 24.269 1.472 1.00 0.00 H new ATOM 0 HB2 ASN A 366 1.759 23.620 -0.639 1.00 0.00 H new ATOM 0 HB3 ASN A 366 2.448 25.194 -0.293 1.00 0.00 H new ATOM 0 HD21 ASN A 366 4.378 22.534 -2.731 1.00 0.00 H new ATOM 0 HD22 ASN A 366 2.896 22.114 -1.865 1.00 0.00 H new ATOM 644 N CYS A 367 1.537 22.769 2.777 1.00 0.00 N ATOM 645 CA CYS A 367 0.392 22.736 3.655 1.00 0.00 C ATOM 646 C CYS A 367 0.750 22.073 4.976 1.00 0.00 C ATOM 647 O CYS A 367 1.018 22.757 5.969 1.00 0.00 O ATOM 648 CB CYS A 367 -0.739 21.973 2.976 1.00 0.00 C ATOM 649 SG CYS A 367 -2.289 21.895 3.925 1.00 0.00 S ATOM 0 H CYS A 367 2.104 21.922 2.801 1.00 0.00 H new ATOM 0 HA CYS A 367 0.072 23.757 3.862 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -0.944 22.438 2.012 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.402 20.956 2.774 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.091 21.032 3.376 1.00 0.00 H new ATOM 654 N LYS A 368 0.796 20.735 4.969 1.00 0.00 N ATOM 655 CA LYS A 368 1.090 19.947 6.168 1.00 0.00 C ATOM 656 C LYS A 368 0.051 20.214 7.250 1.00 0.00 C ATOM 657 O LYS A 368 0.366 20.230 8.443 1.00 0.00 O ATOM 658 CB LYS A 368 2.486 20.272 6.684 1.00 0.00 C ATOM 659 CG LYS A 368 3.577 20.046 5.661 1.00 0.00 C ATOM 660 CD LYS A 368 4.754 20.985 5.875 1.00 0.00 C ATOM 661 CE LYS A 368 4.352 22.447 5.662 1.00 0.00 C ATOM 662 NZ LYS A 368 3.951 23.130 6.926 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.631 20.172 4.135 1.00 0.00 H new ATOM 0 HA LYS A 368 1.052 18.890 5.905 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.512 21.313 7.007 1.00 0.00 H new ATOM 0 HB3 LYS A 368 2.691 19.661 7.563 1.00 0.00 H new ATOM 0 HG2 LYS A 368 3.921 19.013 5.718 1.00 0.00 H new ATOM 0 HG3 LYS A 368 3.172 20.192 4.660 1.00 0.00 H new ATOM 0 HD2 LYS A 368 5.144 20.857 6.885 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.559 20.724 5.188 1.00 0.00 H new ATOM 0 HE2 LYS A 368 5.186 22.986 5.213 1.00 0.00 H new ATOM 0 HE3 LYS A 368 3.525 22.491 4.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 2.933 23.342 6.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 4.153 22.509 7.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 4.486 24.016 7.027 1.00 0.00 H new ATOM 676 N ALA A 369 -1.180 20.435 6.824 1.00 0.00 N ATOM 677 CA ALA A 369 -2.274 20.681 7.740 1.00 0.00 C ATOM 678 C ALA A 369 -2.585 19.432 8.551 1.00 0.00 C ATOM 679 O ALA A 369 -2.654 18.327 8.012 1.00 0.00 O ATOM 680 CB ALA A 369 -3.511 21.140 6.979 1.00 0.00 C ATOM 0 H ALA A 369 -1.446 20.449 5.839 1.00 0.00 H new ATOM 0 HA ALA A 369 -1.975 21.472 8.427 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -4.324 21.321 7.682 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -3.286 22.060 6.440 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -3.809 20.368 6.270 1.00 0.00 H new ATOM 686 N GLU A 370 -2.746 19.610 9.841 1.00 0.00 N ATOM 687 CA GLU A 370 -3.083 18.515 10.722 1.00 0.00 C ATOM 688 C GLU A 370 -4.573 18.513 10.975 1.00 0.00 C ATOM 689 O GLU A 370 -5.099 19.408 11.641 1.00 0.00 O ATOM 690 CB GLU A 370 -2.326 18.640 12.039 1.00 0.00 C ATOM 691 CG GLU A 370 -0.818 18.594 11.886 1.00 0.00 C ATOM 692 CD GLU A 370 -0.109 18.762 13.203 1.00 0.00 C ATOM 693 OE1 GLU A 370 -0.180 17.839 14.037 1.00 0.00 O1- ATOM 694 OE2 GLU A 370 0.504 19.825 13.423 1.00 0.00 O ATOM 0 H GLU A 370 -2.648 20.512 10.308 1.00 0.00 H new ATOM 0 HA GLU A 370 -2.796 17.576 10.249 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -2.604 19.578 12.520 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -2.639 17.836 12.705 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -0.529 17.643 11.438 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -0.500 19.380 11.201 1.00 0.00 H new ATOM 701 N PHE A 371 -5.255 17.532 10.441 1.00 0.00 N ATOM 702 CA PHE A 371 -6.694 17.463 10.573 1.00 0.00 C ATOM 703 C PHE A 371 -7.165 16.058 10.873 1.00 0.00 C ATOM 704 O PHE A 371 -6.438 15.077 10.666 1.00 0.00 O ATOM 705 CB PHE A 371 -7.384 18.002 9.304 1.00 0.00 C ATOM 706 CG PHE A 371 -6.902 17.387 8.017 1.00 0.00 C ATOM 707 CD1 PHE A 371 -5.811 17.918 7.348 1.00 0.00 C ATOM 708 CD2 PHE A 371 -7.543 16.286 7.475 1.00 0.00 C ATOM 709 CE1 PHE A 371 -5.367 17.363 6.167 1.00 0.00 C ATOM 710 CE2 PHE A 371 -7.102 15.727 6.293 1.00 0.00 C ATOM 711 CZ PHE A 371 -6.012 16.267 5.640 1.00 0.00 C ATOM 0 H PHE A 371 -4.839 16.767 9.909 1.00 0.00 H new ATOM 0 HA PHE A 371 -6.972 18.092 11.419 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.457 17.834 9.391 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -7.233 19.080 9.255 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -5.302 18.778 7.757 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -8.396 15.861 7.982 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -4.515 17.787 5.656 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -7.609 14.868 5.879 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.665 15.829 4.715 1.00 0.00 H new ATOM 721 N CYS A 372 -8.374 15.962 11.366 1.00 0.00 N ATOM 722 CA CYS A 372 -8.971 14.694 11.651 1.00 0.00 C ATOM 723 C CYS A 372 -9.506 14.105 10.373 1.00 0.00 C ATOM 724 O CYS A 372 -10.472 14.596 9.824 1.00 0.00 O ATOM 725 CB CYS A 372 -10.099 14.851 12.665 1.00 0.00 C ATOM 726 SG CYS A 372 -10.917 13.281 13.135 1.00 0.00 S ATOM 0 H CYS A 372 -8.967 16.764 11.579 1.00 0.00 H new ATOM 0 HA CYS A 372 -8.219 14.030 12.076 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -9.701 15.322 13.564 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -10.848 15.528 12.255 1.00 0.00 H new ATOM 0 HG CYS A 372 -11.857 13.523 14.000 1.00 0.00 H new ATOM 731 N TRP A 373 -8.854 13.077 9.895 1.00 0.00 N ATOM 732 CA TRP A 373 -9.258 12.397 8.673 1.00 0.00 C ATOM 733 C TRP A 373 -10.728 11.952 8.720 1.00 0.00 C ATOM 734 O TRP A 373 -11.420 11.962 7.698 1.00 0.00 O ATOM 735 CB TRP A 373 -8.337 11.191 8.446 1.00 0.00 C ATOM 736 CG TRP A 373 -8.901 10.128 7.560 1.00 0.00 C ATOM 737 CD1 TRP A 373 -9.750 9.137 7.932 1.00 0.00 C ATOM 738 CD2 TRP A 373 -8.649 9.939 6.167 1.00 0.00 C ATOM 739 NE1 TRP A 373 -10.041 8.338 6.865 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.381 8.807 5.765 1.00 0.00 C ATOM 741 CE3 TRP A 373 -7.878 10.613 5.222 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.363 8.334 4.457 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -7.863 10.143 3.925 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.600 9.015 3.554 1.00 0.00 C ATOM 0 H TRP A 373 -8.025 12.680 10.337 1.00 0.00 H new ATOM 0 HA TRP A 373 -9.167 13.097 7.842 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -7.400 11.544 8.015 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -8.097 10.748 9.413 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -10.140 9.000 8.930 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -10.653 7.522 6.885 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.304 11.485 5.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -9.931 7.462 4.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.270 10.657 3.182 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.565 8.675 2.530 1.00 0.00 H new ATOM 755 N VAL A 374 -11.188 11.582 9.907 1.00 0.00 N ATOM 756 CA VAL A 374 -12.536 11.052 10.092 1.00 0.00 C ATOM 757 C VAL A 374 -13.608 12.043 9.641 1.00 0.00 C ATOM 758 O VAL A 374 -14.386 11.757 8.731 1.00 0.00 O ATOM 759 CB VAL A 374 -12.781 10.672 11.566 1.00 0.00 C ATOM 760 CG1 VAL A 374 -14.144 10.012 11.742 1.00 0.00 C ATOM 761 CG2 VAL A 374 -11.672 9.762 12.065 1.00 0.00 C ATOM 0 H VAL A 374 -10.642 11.639 10.767 1.00 0.00 H new ATOM 0 HA VAL A 374 -12.609 10.160 9.469 1.00 0.00 H new ATOM 0 HB VAL A 374 -12.775 11.585 12.161 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -14.291 9.754 12.791 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -14.926 10.702 11.425 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -14.191 9.107 11.136 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -11.857 9.501 13.107 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -11.647 8.854 11.462 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -10.715 10.277 11.984 1.00 0.00 H new ATOM 771 N CYS A 375 -13.638 13.203 10.266 1.00 0.00 N ATOM 772 CA CYS A 375 -14.638 14.207 9.949 1.00 0.00 C ATOM 773 C CYS A 375 -14.070 15.292 9.044 1.00 0.00 C ATOM 774 O CYS A 375 -14.784 16.228 8.666 1.00 0.00 O ATOM 775 CB CYS A 375 -15.186 14.818 11.242 1.00 0.00 C ATOM 776 SG CYS A 375 -13.905 15.305 12.447 1.00 0.00 S ATOM 0 H CYS A 375 -12.981 13.475 10.997 1.00 0.00 H new ATOM 0 HA CYS A 375 -15.451 13.722 9.408 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -15.783 15.694 10.991 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -15.857 14.100 11.713 1.00 0.00 H new ATOM 0 HG CYS A 375 -13.052 14.335 12.589 1.00 0.00 H new ATOM 781 N LEU A 376 -12.792 15.152 8.692 1.00 0.00 N ATOM 782 CA LEU A 376 -12.083 16.152 7.876 1.00 0.00 C ATOM 783 C LEU A 376 -12.145 17.533 8.522 1.00 0.00 C ATOM 784 O LEU A 376 -12.244 18.560 7.837 1.00 0.00 O ATOM 785 CB LEU A 376 -12.617 16.191 6.434 1.00 0.00 C ATOM 786 CG LEU A 376 -12.155 15.055 5.519 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.731 15.232 4.126 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.634 14.994 5.458 1.00 0.00 C ATOM 0 H LEU A 376 -12.219 14.352 8.959 1.00 0.00 H new ATOM 0 HA LEU A 376 -11.037 15.850 7.828 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.706 16.182 6.470 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -12.321 17.138 5.983 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.519 14.114 5.932 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.394 14.416 3.486 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -13.820 15.225 4.179 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -12.394 16.182 3.711 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.329 14.179 4.802 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -10.247 15.936 5.070 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -10.236 14.823 6.458 1.00 0.00 H new