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= 0.0216 USER MOD Set 1.2: A 375 CYS SG : rot -55:sc= 0.276 USER MOD Set 2.1: A 344 CYS SG : rot 64:sc= -0.0228! USER MOD Set 2.2: A 347 CYS SG : rot -43:sc= 0.828 USER MOD Set 2.3: A 362 CYS SG : rot 162:sc= -2.99! USER MOD Set 2.4: A 364 ASN : amide:sc= 1.26 K(o=-0.22,f=-6.5!) USER MOD Set 2.5: A 366 ASN : amide:sc= 0.514 K(o=-0.22,f=-1.3) USER MOD Set 2.6: A 367 CYS SG : rot 165:sc= 0.188 USER MOD Single : A 341 THR OG1 : rot 2:sc= 0.826 USER MOD Single : A 342 LYS NZ :NH3+ -161:sc= 1.21 (180deg=1.2) 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=-0.0089) USER MOD Single : A 350 THR OG1 : rot -18:sc= 0.674 USER MOD Single : A 353 LYS NZ :NH3+ -170:sc= 0.00428 (180deg=-0.108) USER MOD Single : A 360 MET CE :methyl -128:sc= -2.09! (180deg=-6.42!) USER MOD Single : A 365 GLN : amide:sc= -2.81 K(o=-2.8,f=-0.35) USER MOD Single : A 368 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.733 6.771 -0.572 1.00 0.00 N ATOM 255 CA THR A 341 -9.006 7.929 -0.111 1.00 0.00 C ATOM 256 C THR A 341 -9.798 9.207 -0.248 1.00 0.00 C ATOM 257 O THR A 341 -10.848 9.240 -0.887 1.00 0.00 O ATOM 258 CB THR A 341 -7.696 8.076 -0.884 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.597 7.043 -1.876 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.528 7.986 0.055 1.00 0.00 C ATOM 0 HA THR A 341 -8.808 7.767 0.949 1.00 0.00 H new ATOM 0 HB THR A 341 -7.685 9.050 -1.374 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.406 6.490 -1.855 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.600 8.092 -0.507 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.596 8.781 0.797 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.539 7.019 0.558 1.00 0.00 H new ATOM 268 N LYS A 342 -9.279 10.263 0.363 1.00 0.00 N ATOM 269 CA LYS A 342 -9.887 11.572 0.292 1.00 0.00 C ATOM 270 C LYS A 342 -8.798 12.614 0.124 1.00 0.00 C ATOM 271 O LYS A 342 -7.621 12.269 -0.027 1.00 0.00 O ATOM 272 CB LYS A 342 -10.739 11.878 1.544 1.00 0.00 C ATOM 273 CG LYS A 342 -11.888 10.904 1.763 1.00 0.00 C ATOM 274 CD LYS A 342 -12.890 11.404 2.805 1.00 0.00 C ATOM 275 CE LYS A 342 -12.262 11.582 4.184 1.00 0.00 C ATOM 276 NZ LYS A 342 -13.293 11.736 5.246 1.00 0.00 N1+ ATOM 0 H LYS A 342 -8.425 10.230 0.920 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.560 11.596 -0.565 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -10.093 11.866 2.422 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -11.143 12.887 1.459 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -12.404 10.738 0.818 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -11.488 9.941 2.081 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -13.308 12.355 2.475 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.718 10.699 2.875 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.633 10.721 4.411 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.613 12.458 4.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.862 12.166 6.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -14.060 12.347 4.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.679 10.802 5.493 1.00 0.00 H new ATOM 290 N GLU A 343 -9.168 13.876 0.153 1.00 0.00 N ATOM 291 CA GLU A 343 -8.198 14.942 -0.029 1.00 0.00 C ATOM 292 C GLU A 343 -8.254 15.939 1.108 1.00 0.00 C ATOM 293 O GLU A 343 -9.228 15.977 1.871 1.00 0.00 O ATOM 294 CB GLU A 343 -8.416 15.669 -1.357 1.00 0.00 C ATOM 295 CG GLU A 343 -8.343 14.767 -2.572 1.00 0.00 C ATOM 296 CD GLU A 343 -8.150 15.539 -3.849 1.00 0.00 C ATOM 297 OE1 GLU A 343 -9.083 16.248 -4.268 1.00 0.00 O ATOM 298 OE2 GLU A 343 -7.060 15.433 -4.449 1.00 0.00 O1- ATOM 0 H GLU A 343 -10.127 14.191 0.300 1.00 0.00 H new ATOM 0 HA GLU A 343 -7.213 14.476 -0.039 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.391 16.156 -1.337 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.668 16.456 -1.456 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.521 14.062 -2.449 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -9.259 14.180 -2.641 1.00 0.00 H new ATOM 305 N CYS A 344 -7.204 16.746 1.212 1.00 0.00 N ATOM 306 CA CYS A 344 -7.113 17.780 2.223 1.00 0.00 C ATOM 307 C CYS A 344 -8.253 18.769 2.051 1.00 0.00 C ATOM 308 O CYS A 344 -8.532 19.212 0.946 1.00 0.00 O ATOM 309 CB CYS A 344 -5.761 18.500 2.101 1.00 0.00 C ATOM 310 SG CYS A 344 -5.480 19.849 3.299 1.00 0.00 S ATOM 0 H CYS A 344 -6.394 16.697 0.594 1.00 0.00 H new ATOM 0 HA CYS A 344 -7.187 17.329 3.212 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.965 17.764 2.215 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.676 18.908 1.094 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.456 19.361 4.504 1.00 0.00 H new ATOM 315 N PRO A 345 -8.940 19.108 3.127 1.00 0.00 N ATOM 316 CA PRO A 345 -10.032 20.063 3.081 1.00 0.00 C ATOM 317 C PRO A 345 -9.517 21.496 3.075 1.00 0.00 C ATOM 318 O PRO A 345 -10.292 22.453 3.011 1.00 0.00 O ATOM 319 CB PRO A 345 -10.799 19.772 4.366 1.00 0.00 C ATOM 320 CG PRO A 345 -9.765 19.266 5.315 1.00 0.00 C ATOM 321 CD PRO A 345 -8.720 18.576 4.481 1.00 0.00 C ATOM 0 HA PRO A 345 -10.639 19.968 2.181 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -11.284 20.669 4.750 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.582 19.032 4.201 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -9.327 20.086 5.885 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -10.204 18.576 6.035 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.714 18.796 4.838 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.838 17.493 4.509 1.00 0.00 H new ATOM 329 N LYS A 346 -8.204 21.633 3.131 1.00 0.00 N ATOM 330 CA LYS A 346 -7.574 22.917 3.158 1.00 0.00 C ATOM 331 C LYS A 346 -6.964 23.267 1.804 1.00 0.00 C ATOM 332 O LYS A 346 -7.283 24.304 1.227 1.00 0.00 O ATOM 333 CB LYS A 346 -6.534 22.961 4.286 1.00 0.00 C ATOM 334 CG LYS A 346 -5.468 24.029 4.122 1.00 0.00 C ATOM 335 CD LYS A 346 -4.819 24.394 5.459 1.00 0.00 C ATOM 336 CE LYS A 346 -5.793 25.091 6.406 1.00 0.00 C ATOM 337 NZ LYS A 346 -5.191 25.331 7.747 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.554 20.848 3.159 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.330 23.676 3.361 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -7.050 23.124 5.232 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -6.047 21.988 4.352 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.703 23.676 3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.912 24.920 3.678 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -4.438 23.490 5.934 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -3.963 25.044 5.279 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -6.103 26.042 5.972 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -6.691 24.483 6.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -5.885 25.806 8.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -4.918 24.422 8.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -4.349 25.933 7.647 1.00 0.00 H new ATOM 351 N CYS A 347 -6.103 22.402 1.287 1.00 0.00 N ATOM 352 CA CYS A 347 -5.458 22.672 0.005 1.00 0.00 C ATOM 353 C CYS A 347 -5.943 21.720 -1.084 1.00 0.00 C ATOM 354 O CYS A 347 -5.634 21.908 -2.264 1.00 0.00 O ATOM 355 CB CYS A 347 -3.940 22.598 0.142 1.00 0.00 C ATOM 356 SG CYS A 347 -3.308 20.979 0.649 1.00 0.00 S ATOM 0 H CYS A 347 -5.836 21.520 1.725 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.735 23.683 -0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.488 22.867 -0.813 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.617 23.343 0.869 1.00 0.00 H new ATOM 0 HG CYS A 347 -4.058 20.497 1.595 1.00 0.00 H new ATOM 361 N HIS A 348 -6.691 20.707 -0.673 1.00 0.00 N ATOM 362 CA HIS A 348 -7.240 19.698 -1.574 1.00 0.00 C ATOM 363 C HIS A 348 -6.153 18.930 -2.292 1.00 0.00 C ATOM 364 O HIS A 348 -5.972 19.047 -3.507 1.00 0.00 O ATOM 365 CB HIS A 348 -8.257 20.283 -2.558 1.00 0.00 C ATOM 366 CG HIS A 348 -9.537 20.711 -1.911 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.683 19.962 -2.032 1.00 0.00 N ATOM 368 CD2 HIS A 348 -9.798 21.801 -1.153 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.609 20.610 -1.346 1.00 0.00 C ATOM 370 NE2 HIS A 348 -11.120 21.727 -0.798 1.00 0.00 N ATOM 0 H HIS A 348 -6.938 20.559 0.305 1.00 0.00 H new ATOM 0 HA HIS A 348 -7.780 18.989 -0.947 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -7.811 21.140 -3.063 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.477 19.540 -3.325 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -9.100 22.579 -0.880 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.632 20.279 -1.242 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -11.633 22.397 -0.225 1.00 0.00 H new ATOM 378 N VAL A 349 -5.417 18.166 -1.529 1.00 0.00 N ATOM 379 CA VAL A 349 -4.382 17.318 -2.056 1.00 0.00 C ATOM 380 C VAL A 349 -4.707 15.881 -1.701 1.00 0.00 C ATOM 381 O VAL A 349 -5.232 15.616 -0.617 1.00 0.00 O ATOM 382 CB VAL A 349 -2.978 17.701 -1.495 1.00 0.00 C ATOM 383 CG1 VAL A 349 -2.973 17.651 0.013 1.00 0.00 C ATOM 384 CG2 VAL A 349 -1.892 16.800 -2.063 1.00 0.00 C ATOM 0 H VAL A 349 -5.520 18.115 -0.516 1.00 0.00 H new ATOM 0 HA VAL A 349 -4.344 17.445 -3.138 1.00 0.00 H new ATOM 0 HB VAL A 349 -2.763 18.723 -1.808 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -1.984 17.922 0.383 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.711 18.353 0.403 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -3.221 16.643 0.344 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -0.925 17.092 -1.653 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -2.102 15.764 -1.795 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -1.870 16.897 -3.148 1.00 0.00 H new ATOM 394 N THR A 350 -4.440 14.966 -2.607 1.00 0.00 N ATOM 395 CA THR A 350 -4.710 13.573 -2.360 1.00 0.00 C ATOM 396 C THR A 350 -3.852 13.062 -1.214 1.00 0.00 C ATOM 397 O THR A 350 -2.624 13.026 -1.304 1.00 0.00 O ATOM 398 CB THR A 350 -4.449 12.731 -3.606 1.00 0.00 C ATOM 399 OG1 THR A 350 -5.066 13.357 -4.750 1.00 0.00 O ATOM 400 CG2 THR A 350 -5.019 11.336 -3.426 1.00 0.00 C ATOM 0 H THR A 350 -4.035 15.165 -3.522 1.00 0.00 H new ATOM 0 HA THR A 350 -5.763 13.482 -2.093 1.00 0.00 H new ATOM 0 HB THR A 350 -3.373 12.658 -3.763 1.00 0.00 H new ATOM 0 HG1 THR A 350 -5.745 13.995 -4.447 1.00 0.00 H new ATOM 0 HG21 THR A 350 -4.826 10.746 -4.322 1.00 0.00 H new ATOM 0 HG22 THR A 350 -4.547 10.858 -2.568 1.00 0.00 H new ATOM 0 HG23 THR A 350 -6.094 11.401 -3.259 1.00 0.00 H new ATOM 408 N ILE A 351 -4.500 12.692 -0.137 1.00 0.00 N ATOM 409 CA ILE A 351 -3.813 12.202 1.024 1.00 0.00 C ATOM 410 C ILE A 351 -4.101 10.721 1.177 1.00 0.00 C ATOM 411 O ILE A 351 -4.550 10.088 0.239 1.00 0.00 O ATOM 412 CB ILE A 351 -4.265 12.959 2.297 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.737 12.681 2.585 1.00 0.00 C ATOM 414 CG2 ILE A 351 -4.036 14.463 2.141 1.00 0.00 C ATOM 415 CD1 ILE A 351 -6.309 13.527 3.696 1.00 0.00 C ATOM 0 H ILE A 351 -5.515 12.723 -0.044 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.743 12.365 0.897 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.668 12.603 3.136 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.314 12.852 1.676 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.855 11.629 2.844 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.360 14.976 3.046 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -2.976 14.654 1.975 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.609 14.832 1.290 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -7.359 13.273 3.843 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.758 13.339 4.617 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -6.224 14.581 3.431 1.00 0.00 H new ATOM 427 N GLU A 352 -3.831 10.185 2.345 1.00 0.00 N ATOM 428 CA GLU A 352 -4.117 8.794 2.642 1.00 0.00 C ATOM 429 C GLU A 352 -4.107 8.599 4.138 1.00 0.00 C ATOM 430 O GLU A 352 -3.182 9.035 4.819 1.00 0.00 O ATOM 431 CB GLU A 352 -3.113 7.853 1.981 1.00 0.00 C ATOM 432 CG GLU A 352 -3.525 6.390 2.078 1.00 0.00 C ATOM 433 CD GLU A 352 -2.474 5.441 1.550 1.00 0.00 C ATOM 434 OE1 GLU A 352 -1.413 5.307 2.193 1.00 0.00 O1- ATOM 435 OE2 GLU A 352 -2.705 4.812 0.499 1.00 0.00 O ATOM 0 H GLU A 352 -3.407 10.698 3.118 1.00 0.00 H new ATOM 0 HA GLU A 352 -5.100 8.551 2.238 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -3.002 8.126 0.932 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -2.137 7.983 2.449 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -3.735 6.146 3.119 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -4.451 6.242 1.523 1.00 0.00 H new ATOM 442 N LYS A 353 -5.137 7.968 4.649 1.00 0.00 N ATOM 443 CA LYS A 353 -5.281 7.787 6.077 1.00 0.00 C ATOM 444 C LYS A 353 -4.710 6.468 6.554 1.00 0.00 C ATOM 445 O LYS A 353 -4.799 5.451 5.868 1.00 0.00 O ATOM 446 CB LYS A 353 -6.754 7.868 6.477 1.00 0.00 C ATOM 447 CG LYS A 353 -6.993 7.749 7.975 1.00 0.00 C ATOM 448 CD LYS A 353 -6.413 8.937 8.706 1.00 0.00 C ATOM 449 CE LYS A 353 -6.375 8.716 10.202 1.00 0.00 C ATOM 450 NZ LYS A 353 -5.416 9.639 10.864 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.894 7.568 4.094 1.00 0.00 H new ATOM 0 HA LYS A 353 -4.717 8.589 6.552 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -7.164 8.816 6.128 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -7.303 7.076 5.967 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -8.063 7.681 8.173 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -6.541 6.830 8.348 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -5.404 9.130 8.342 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -7.007 9.824 8.485 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -7.371 8.865 10.618 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -6.093 7.684 10.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -5.287 9.353 11.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -4.501 9.602 10.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -5.788 10.609 10.830 1.00 0.00 H new ATOM 532 N MET A 360 -4.866 12.870 11.441 1.00 0.00 N ATOM 533 CA MET A 360 -4.481 13.020 10.047 1.00 0.00 C ATOM 534 C MET A 360 -3.802 14.359 9.810 1.00 0.00 C ATOM 535 O MET A 360 -4.230 15.389 10.323 1.00 0.00 O ATOM 536 CB MET A 360 -5.709 12.864 9.128 1.00 0.00 C ATOM 537 CG MET A 360 -5.541 13.466 7.728 1.00 0.00 C ATOM 538 SD MET A 360 -4.183 12.740 6.790 1.00 0.00 S ATOM 539 CE MET A 360 -4.913 11.198 6.296 1.00 0.00 C ATOM 0 HA MET A 360 -3.766 12.233 9.807 1.00 0.00 H new ATOM 0 HB2 MET A 360 -5.938 11.803 9.028 1.00 0.00 H new ATOM 0 HB3 MET A 360 -6.568 13.332 9.609 1.00 0.00 H new ATOM 0 HG2 MET A 360 -6.468 13.334 7.171 1.00 0.00 H new ATOM 0 HG3 MET A 360 -5.375 14.539 7.820 1.00 0.00 H new ATOM 0 HE1 MET A 360 -4.249 10.377 6.568 1.00 0.00 H new ATOM 0 HE2 MET A 360 -5.872 11.071 6.799 1.00 0.00 H new ATOM 0 HE3 MET A 360 -5.067 11.197 5.217 1.00 0.00 H new ATOM 549 N VAL A 361 -2.743 14.328 9.044 1.00 0.00 N ATOM 550 CA VAL A 361 -2.024 15.518 8.684 1.00 0.00 C ATOM 551 C VAL A 361 -1.716 15.502 7.191 1.00 0.00 C ATOM 552 O VAL A 361 -1.329 14.464 6.635 1.00 0.00 O ATOM 553 CB VAL A 361 -0.729 15.692 9.525 1.00 0.00 C ATOM 554 CG1 VAL A 361 0.119 14.442 9.496 1.00 0.00 C ATOM 555 CG2 VAL A 361 0.072 16.896 9.058 1.00 0.00 C ATOM 0 H VAL A 361 -2.354 13.471 8.651 1.00 0.00 H new ATOM 0 HA VAL A 361 -2.656 16.378 8.906 1.00 0.00 H new ATOM 0 HB VAL A 361 -1.032 15.867 10.557 1.00 0.00 H new ATOM 0 HG11 VAL A 361 1.017 14.598 10.094 1.00 0.00 H new ATOM 0 HG12 VAL A 361 -0.450 13.607 9.906 1.00 0.00 H new ATOM 0 HG13 VAL A 361 0.402 14.218 8.468 1.00 0.00 H new ATOM 0 HG21 VAL A 361 0.972 16.992 9.665 1.00 0.00 H new ATOM 0 HG22 VAL A 361 0.352 16.764 8.013 1.00 0.00 H new ATOM 0 HG23 VAL A 361 -0.533 17.797 9.161 1.00 0.00 H new ATOM 565 N CYS A 362 -1.929 16.646 6.553 1.00 0.00 N ATOM 566 CA CYS A 362 -1.743 16.809 5.121 1.00 0.00 C ATOM 567 C CYS A 362 -0.369 16.339 4.661 1.00 0.00 C ATOM 568 O CYS A 362 0.622 16.430 5.398 1.00 0.00 O ATOM 569 CB CYS A 362 -1.946 18.268 4.744 1.00 0.00 C ATOM 570 SG CYS A 362 -1.908 18.594 2.965 1.00 0.00 S ATOM 0 H CYS A 362 -2.240 17.496 7.024 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.483 16.187 4.618 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.904 18.603 5.142 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -1.173 18.866 5.227 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.458 19.747 2.723 1.00 0.00 H new ATOM 575 N ARG A 363 -0.318 15.856 3.434 1.00 0.00 N ATOM 576 CA ARG A 363 0.913 15.350 2.855 1.00 0.00 C ATOM 577 C ARG A 363 1.620 16.467 2.126 1.00 0.00 C ATOM 578 O ARG A 363 2.848 16.489 2.045 1.00 0.00 O ATOM 579 CB ARG A 363 0.624 14.222 1.864 1.00 0.00 C ATOM 580 CG ARG A 363 -0.572 13.349 2.228 1.00 0.00 C ATOM 581 CD ARG A 363 -0.415 12.682 3.595 1.00 0.00 C ATOM 582 NE ARG A 363 0.673 11.708 3.618 1.00 0.00 N ATOM 583 CZ ARG A 363 1.035 11.004 4.695 1.00 0.00 C ATOM 584 NH1 ARG A 363 0.418 11.198 5.859 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 2.019 10.120 4.613 1.00 0.00 N ATOM 0 H ARG A 363 -1.125 15.803 2.812 1.00 0.00 H new ATOM 0 HA ARG A 363 1.538 14.964 3.660 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.454 14.656 0.879 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.508 13.590 1.785 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.476 13.958 2.226 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.703 12.581 1.465 1.00 0.00 H new ATOM 0 HD2 ARG A 363 -0.231 13.446 4.350 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -1.348 12.187 3.864 1.00 0.00 H new ATOM 0 HE ARG A 363 1.192 11.555 2.753 1.00 0.00 H new ATOM 0 HH11 ARG A 363 -0.333 11.885 5.930 1.00 0.00 H new ATOM 0 HH12 ARG A 363 0.696 10.660 6.680 1.00 0.00 H new ATOM 0 HH21 ARG A 363 2.502 9.975 3.726 1.00 0.00 H new ATOM 0 HH22 ARG A 363 2.293 9.584 5.436 1.00 0.00 H new ATOM 599 N ASN A 364 0.830 17.399 1.596 1.00 0.00 N ATOM 600 CA ASN A 364 1.356 18.529 0.847 1.00 0.00 C ATOM 601 C ASN A 364 2.371 19.284 1.679 1.00 0.00 C ATOM 602 O ASN A 364 2.048 19.811 2.739 1.00 0.00 O ATOM 603 CB ASN A 364 0.211 19.457 0.401 1.00 0.00 C ATOM 604 CG ASN A 364 0.680 20.714 -0.316 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.784 20.766 -0.862 1.00 0.00 O ATOM 606 ND2 ASN A 364 -0.173 21.724 -0.339 1.00 0.00 N ATOM 0 H ASN A 364 -0.187 17.389 1.675 1.00 0.00 H new ATOM 0 HA ASN A 364 1.857 18.155 -0.046 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.457 18.903 -0.258 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.371 19.746 1.276 1.00 0.00 H new ATOM 0 HD21 ASN A 364 0.073 22.588 -0.822 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -1.077 21.639 0.126 1.00 0.00 H new ATOM 613 N GLN A 365 3.603 19.317 1.197 1.00 0.00 N ATOM 614 CA GLN A 365 4.693 19.997 1.896 1.00 0.00 C ATOM 615 C GLN A 365 4.477 21.504 1.941 1.00 0.00 C ATOM 616 O GLN A 365 5.187 22.219 2.635 1.00 0.00 O ATOM 617 CB GLN A 365 6.047 19.679 1.257 1.00 0.00 C ATOM 618 CG GLN A 365 6.026 19.630 -0.259 1.00 0.00 C ATOM 619 CD GLN A 365 5.930 18.212 -0.804 1.00 0.00 C ATOM 620 OE1 GLN A 365 6.400 17.928 -1.904 1.00 0.00 O ATOM 621 NE2 GLN A 365 5.344 17.308 -0.031 1.00 0.00 N ATOM 0 H GLN A 365 3.879 18.879 0.318 1.00 0.00 H new ATOM 0 HA GLN A 365 4.696 19.623 2.920 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.771 20.430 1.575 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.397 18.719 1.635 1.00 0.00 H new ATOM 0 HG2 GLN A 365 5.180 20.213 -0.625 1.00 0.00 H new ATOM 0 HG3 GLN A 365 6.929 20.102 -0.645 1.00 0.00 H new ATOM 0 HE21 GLN A 365 4.965 17.581 0.876 1.00 0.00 H new ATOM 0 HE22 GLN A 365 5.272 16.340 -0.343 1.00 0.00 H new ATOM 630 N ASN A 366 3.506 21.971 1.197 1.00 0.00 N ATOM 631 CA ASN A 366 3.152 23.381 1.185 1.00 0.00 C ATOM 632 C ASN A 366 1.928 23.615 2.069 1.00 0.00 C ATOM 633 O ASN A 366 1.309 24.677 2.029 1.00 0.00 O ATOM 634 CB ASN A 366 2.843 23.842 -0.240 1.00 0.00 C ATOM 635 CG ASN A 366 3.996 23.634 -1.200 1.00 0.00 C ATOM 636 OD1 ASN A 366 4.861 24.494 -1.349 1.00 0.00 O ATOM 637 ND2 ASN A 366 3.999 22.500 -1.876 1.00 0.00 N ATOM 0 H ASN A 366 2.936 21.391 0.581 1.00 0.00 H new ATOM 0 HA ASN A 366 3.996 23.954 1.568 1.00 0.00 H new ATOM 0 HB2 ASN A 366 1.971 23.302 -0.608 1.00 0.00 H new ATOM 0 HB3 ASN A 366 2.579 24.900 -0.223 1.00 0.00 H new ATOM 0 HD21 ASN A 366 4.739 22.311 -2.552 1.00 0.00 H new ATOM 0 HD22 ASN A 366 3.262 21.812 -1.722 1.00 0.00 H new ATOM 644 N CYS A 367 1.592 22.612 2.876 1.00 0.00 N ATOM 645 CA CYS A 367 0.419 22.674 3.729 1.00 0.00 C ATOM 646 C CYS A 367 0.709 22.021 5.066 1.00 0.00 C ATOM 647 O CYS A 367 0.924 22.709 6.067 1.00 0.00 O ATOM 648 CB CYS A 367 -0.761 21.973 3.050 1.00 0.00 C ATOM 649 SG CYS A 367 -2.346 22.081 3.953 1.00 0.00 S ATOM 0 H CYS A 367 2.122 21.744 2.954 1.00 0.00 H new ATOM 0 HA CYS A 367 0.162 23.720 3.896 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -0.896 22.401 2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.509 20.921 2.912 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.320 21.741 3.162 1.00 0.00 H new ATOM 654 N LYS A 368 0.727 20.684 5.065 1.00 0.00 N ATOM 655 CA LYS A 368 0.998 19.893 6.265 1.00 0.00 C ATOM 656 C LYS A 368 0.042 20.249 7.405 1.00 0.00 C ATOM 657 O LYS A 368 0.405 20.179 8.579 1.00 0.00 O ATOM 658 CB LYS A 368 2.444 20.095 6.692 1.00 0.00 C ATOM 659 CG LYS A 368 3.451 19.649 5.644 1.00 0.00 C ATOM 660 CD LYS A 368 4.822 20.227 5.916 1.00 0.00 C ATOM 661 CE LYS A 368 4.857 21.721 5.628 1.00 0.00 C ATOM 662 NZ LYS A 368 6.024 22.388 6.260 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.554 20.122 4.232 1.00 0.00 H new ATOM 0 HA LYS A 368 0.835 18.842 6.027 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.605 21.150 6.915 1.00 0.00 H new ATOM 0 HB3 LYS A 368 2.623 19.544 7.615 1.00 0.00 H new ATOM 0 HG2 LYS A 368 3.509 18.561 5.633 1.00 0.00 H new ATOM 0 HG3 LYS A 368 3.112 19.961 4.656 1.00 0.00 H new ATOM 0 HD2 LYS A 368 5.095 20.048 6.956 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.563 19.718 5.300 1.00 0.00 H new ATOM 0 HE2 LYS A 368 4.889 21.881 4.550 1.00 0.00 H new ATOM 0 HE3 LYS A 368 3.938 22.181 5.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 6.006 23.404 6.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 5.981 22.259 7.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 6.903 21.969 5.895 1.00 0.00 H new ATOM 676 N ALA A 369 -1.178 20.618 7.051 1.00 0.00 N ATOM 677 CA ALA A 369 -2.187 20.964 8.037 1.00 0.00 C ATOM 678 C ALA A 369 -2.739 19.710 8.701 1.00 0.00 C ATOM 679 O ALA A 369 -2.951 18.695 8.045 1.00 0.00 O ATOM 680 CB ALA A 369 -3.305 21.759 7.390 1.00 0.00 C ATOM 0 H ALA A 369 -1.494 20.686 6.084 1.00 0.00 H new ATOM 0 HA ALA A 369 -1.722 21.581 8.805 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -4.054 22.011 8.141 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -2.899 22.675 6.961 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -3.767 21.163 6.603 1.00 0.00 H new ATOM 686 N GLU A 370 -2.953 19.781 9.997 1.00 0.00 N ATOM 687 CA GLU A 370 -3.475 18.654 10.748 1.00 0.00 C ATOM 688 C GLU A 370 -4.977 18.795 10.934 1.00 0.00 C ATOM 689 O GLU A 370 -5.457 19.769 11.522 1.00 0.00 O ATOM 690 CB GLU A 370 -2.769 18.552 12.092 1.00 0.00 C ATOM 691 CG GLU A 370 -1.271 18.347 11.965 1.00 0.00 C ATOM 692 CD GLU A 370 -0.517 18.864 13.155 1.00 0.00 C ATOM 693 OE1 GLU A 370 -0.408 18.135 14.155 1.00 0.00 O ATOM 694 OE2 GLU A 370 -0.026 20.011 13.095 1.00 0.00 O1- ATOM 0 H GLU A 370 -2.773 20.613 10.558 1.00 0.00 H new ATOM 0 HA GLU A 370 -3.287 17.737 10.190 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -2.958 19.460 12.664 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -3.196 17.724 12.658 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -1.062 17.284 11.840 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -0.914 18.850 11.066 1.00 0.00 H new ATOM 701 N PHE A 371 -5.711 17.825 10.440 1.00 0.00 N ATOM 702 CA PHE A 371 -7.159 17.860 10.495 1.00 0.00 C ATOM 703 C PHE A 371 -7.730 16.492 10.811 1.00 0.00 C ATOM 704 O PHE A 371 -7.075 15.463 10.604 1.00 0.00 O ATOM 705 CB PHE A 371 -7.738 18.379 9.166 1.00 0.00 C ATOM 706 CG PHE A 371 -7.209 17.680 7.945 1.00 0.00 C ATOM 707 CD1 PHE A 371 -6.071 18.144 7.307 1.00 0.00 C ATOM 708 CD2 PHE A 371 -7.849 16.564 7.436 1.00 0.00 C ATOM 709 CE1 PHE A 371 -5.579 17.509 6.188 1.00 0.00 C ATOM 710 CE2 PHE A 371 -7.362 15.924 6.313 1.00 0.00 C ATOM 711 CZ PHE A 371 -6.223 16.399 5.691 1.00 0.00 C ATOM 0 H PHE A 371 -5.327 16.993 9.991 1.00 0.00 H new ATOM 0 HA PHE A 371 -7.444 18.542 11.296 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.823 18.273 9.190 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -7.524 19.444 9.082 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -5.562 19.015 7.692 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -8.738 16.190 7.921 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -4.690 17.882 5.702 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -7.870 15.055 5.922 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.838 15.899 4.815 1.00 0.00 H new ATOM 721 N CYS A 372 -8.945 16.479 11.314 1.00 0.00 N ATOM 722 CA CYS A 372 -9.623 15.246 11.607 1.00 0.00 C ATOM 723 C CYS A 372 -10.114 14.651 10.317 1.00 0.00 C ATOM 724 O CYS A 372 -11.039 15.154 9.721 1.00 0.00 O ATOM 725 CB CYS A 372 -10.798 15.487 12.546 1.00 0.00 C ATOM 726 SG CYS A 372 -11.634 13.962 13.115 1.00 0.00 S ATOM 0 H CYS A 372 -9.483 17.319 11.528 1.00 0.00 H new ATOM 0 HA CYS A 372 -8.932 14.562 12.099 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -10.445 16.040 13.416 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -11.527 16.120 12.041 1.00 0.00 H new ATOM 0 HG CYS A 372 -12.615 14.275 13.908 1.00 0.00 H new ATOM 731 N TRP A 373 -9.466 13.605 9.891 1.00 0.00 N ATOM 732 CA TRP A 373 -9.811 12.918 8.655 1.00 0.00 C ATOM 733 C TRP A 373 -11.276 12.468 8.634 1.00 0.00 C ATOM 734 O TRP A 373 -11.921 12.470 7.577 1.00 0.00 O ATOM 735 CB TRP A 373 -8.873 11.724 8.487 1.00 0.00 C ATOM 736 CG TRP A 373 -9.384 10.642 7.604 1.00 0.00 C ATOM 737 CD1 TRP A 373 -10.213 9.635 7.968 1.00 0.00 C ATOM 738 CD2 TRP A 373 -9.091 10.443 6.223 1.00 0.00 C ATOM 739 NE1 TRP A 373 -10.445 8.810 6.909 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.775 9.284 5.820 1.00 0.00 C ATOM 741 CE3 TRP A 373 -8.318 11.128 5.290 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.708 8.791 4.523 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -8.256 10.637 3.999 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.946 9.480 3.627 1.00 0.00 C ATOM 0 H TRP A 373 -8.676 13.193 10.387 1.00 0.00 H new ATOM 0 HA TRP A 373 -9.691 13.611 7.822 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -7.924 12.080 8.087 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -8.666 11.302 9.471 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -10.630 9.505 8.956 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -11.027 7.972 6.928 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.779 12.022 5.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -10.239 7.896 4.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.662 11.158 3.263 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.874 9.125 2.610 1.00 0.00 H new ATOM 755 N VAL A 374 -11.790 12.107 9.802 1.00 0.00 N ATOM 756 CA VAL A 374 -13.148 11.588 9.935 1.00 0.00 C ATOM 757 C VAL A 374 -14.182 12.569 9.395 1.00 0.00 C ATOM 758 O VAL A 374 -14.989 12.227 8.526 1.00 0.00 O ATOM 759 CB VAL A 374 -13.475 11.273 11.408 1.00 0.00 C ATOM 760 CG1 VAL A 374 -14.883 10.724 11.542 1.00 0.00 C ATOM 761 CG2 VAL A 374 -12.458 10.298 11.984 1.00 0.00 C ATOM 0 H VAL A 374 -11.280 12.165 10.683 1.00 0.00 H new ATOM 0 HA VAL A 374 -13.194 10.672 9.347 1.00 0.00 H new ATOM 0 HB VAL A 374 -13.419 12.201 11.977 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -15.091 10.509 12.590 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -15.597 11.460 11.174 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -14.973 9.808 10.959 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -12.705 10.087 13.025 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -12.478 9.371 11.411 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -11.462 10.737 11.929 1.00 0.00 H new ATOM 771 N CYS A 375 -14.151 13.785 9.903 1.00 0.00 N ATOM 772 CA CYS A 375 -15.098 14.799 9.493 1.00 0.00 C ATOM 773 C CYS A 375 -14.461 15.774 8.517 1.00 0.00 C ATOM 774 O CYS A 375 -15.140 16.654 7.977 1.00 0.00 O ATOM 775 CB CYS A 375 -15.615 15.548 10.724 1.00 0.00 C ATOM 776 SG CYS A 375 -14.302 16.118 11.856 1.00 0.00 S ATOM 0 H CYS A 375 -13.477 14.094 10.603 1.00 0.00 H new ATOM 0 HA CYS A 375 -15.932 14.312 8.988 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -16.195 16.410 10.394 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -16.295 14.897 11.273 1.00 0.00 H new ATOM 0 HG CYS A 375 -13.566 15.107 12.211 1.00 0.00 H new ATOM 781 N LEU A 376 -13.161 15.595 8.280 1.00 0.00 N ATOM 782 CA LEU A 376 -12.381 16.507 7.440 1.00 0.00 C ATOM 783 C LEU A 376 -12.428 17.919 8.009 1.00 0.00 C ATOM 784 O LEU A 376 -12.373 18.912 7.276 1.00 0.00 O ATOM 785 CB LEU A 376 -12.855 16.477 5.975 1.00 0.00 C ATOM 786 CG LEU A 376 -12.438 15.251 5.161 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.992 15.338 3.749 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.920 15.117 5.128 1.00 0.00 C ATOM 0 H LEU A 376 -12.621 14.819 8.662 1.00 0.00 H new ATOM 0 HA LEU A 376 -11.345 16.168 7.445 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.943 16.543 5.964 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -12.477 17.368 5.473 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.850 14.364 5.643 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.686 14.458 3.183 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -14.080 15.384 3.787 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -12.608 16.234 3.262 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.645 14.239 4.544 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -10.486 16.007 4.672 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -10.542 15.010 6.145 1.00 0.00 H new