USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=14 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= -1.31! USER MOD Set 1.2: A 375 CYS SG : rot -53:sc= 0.537 USER MOD Set 2.1: A 344 CYS SG : rot 69:sc= 0.539! USER MOD Set 2.2: A 347 CYS SG : rot -44:sc= 1.5 USER MOD Set 2.3: A 362 CYS SG : rot 161:sc= -2.87! USER MOD Set 2.4: A 364 ASN : amide:sc= 1.59 K(o=0.79,f=-6.9!) USER MOD Set 2.5: A 366 ASN : amide:sc= 0.217 K(o=0.79,f=0.11) USER MOD Set 2.6: A 367 CYS SG : rot 173:sc= -0.185 USER MOD Single : A 341 THR OG1 : rot 12:sc= 0.78 USER MOD Single : A 342 LYS NZ :NH3+ 177:sc= 1.26 (180deg=1.26) USER MOD Single : A 346 LYS NZ :NH3+ 158:sc= -1.91! (180deg=-2.9!) USER MOD Single : A 348 HIS : no HD1:sc= -0.0175 X(o=-0.018,f=-0.0022) USER MOD Single : A 350 THR OG1 : rot -27:sc= 0.264 USER MOD Single : A 353 LYS NZ :NH3+ -164:sc= -0.0732 (180deg=-0.442) USER MOD Single : A 360 MET CE :methyl -123:sc= -1.34 (180deg=-4.15!) USER MOD Single : A 365 GLN :FLIP amide:sc= -0.356 F(o=-3.4!,f=-0.36) USER MOD Single : A 368 LYS NZ :NH3+ 145:sc= -0.528! (180deg=-3.11!) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.629 6.697 -0.387 1.00 0.00 N ATOM 255 CA THR A 341 -8.773 7.843 -0.108 1.00 0.00 C ATOM 256 C THR A 341 -9.580 9.142 -0.114 1.00 0.00 C ATOM 257 O THR A 341 -10.733 9.160 -0.529 1.00 0.00 O ATOM 258 CB THR A 341 -7.635 7.954 -1.145 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.637 6.805 -2.005 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.295 8.055 -0.452 1.00 0.00 C ATOM 0 HA THR A 341 -8.342 7.689 0.881 1.00 0.00 H new ATOM 0 HB THR A 341 -7.800 8.854 -1.738 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.465 6.298 -1.872 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.504 8.132 -1.198 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.281 8.939 0.185 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.133 7.166 0.158 1.00 0.00 H new ATOM 268 N LYS A 342 -8.972 10.222 0.360 1.00 0.00 N ATOM 269 CA LYS A 342 -9.614 11.532 0.370 1.00 0.00 C ATOM 270 C LYS A 342 -8.574 12.618 0.173 1.00 0.00 C ATOM 271 O LYS A 342 -7.396 12.319 -0.056 1.00 0.00 O ATOM 272 CB LYS A 342 -10.406 11.773 1.673 1.00 0.00 C ATOM 273 CG LYS A 342 -11.562 10.805 1.870 1.00 0.00 C ATOM 274 CD LYS A 342 -12.521 11.247 2.969 1.00 0.00 C ATOM 275 CE LYS A 342 -11.842 11.308 4.324 1.00 0.00 C ATOM 276 NZ LYS A 342 -12.823 11.265 5.431 1.00 0.00 N1+ ATOM 0 H LYS A 342 -8.028 10.217 0.746 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.327 11.562 -0.453 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.727 11.692 2.522 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.793 12.792 1.670 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -12.111 10.706 0.933 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -11.167 9.819 2.114 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -12.928 12.228 2.723 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.362 10.556 3.016 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.148 10.473 4.421 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.253 12.223 4.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.319 11.257 6.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.438 12.102 5.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.402 10.405 5.349 1.00 0.00 H new ATOM 290 N GLU A 343 -8.990 13.864 0.257 1.00 0.00 N ATOM 291 CA GLU A 343 -8.076 14.971 0.069 1.00 0.00 C ATOM 292 C GLU A 343 -8.041 15.869 1.287 1.00 0.00 C ATOM 293 O GLU A 343 -8.806 15.683 2.238 1.00 0.00 O ATOM 294 CB GLU A 343 -8.456 15.792 -1.165 1.00 0.00 C ATOM 295 CG GLU A 343 -8.523 14.979 -2.439 1.00 0.00 C ATOM 296 CD GLU A 343 -8.595 15.832 -3.670 1.00 0.00 C ATOM 297 OE1 GLU A 343 -9.691 16.357 -3.969 1.00 0.00 O ATOM 298 OE2 GLU A 343 -7.565 15.973 -4.357 1.00 0.00 O1- ATOM 0 H GLU A 343 -9.953 14.136 0.454 1.00 0.00 H new ATOM 0 HA GLU A 343 -7.083 14.547 -0.079 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.424 16.263 -0.993 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.730 16.595 -1.294 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.646 14.335 -2.500 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -9.396 14.327 -2.403 1.00 0.00 H new ATOM 305 N CYS A 344 -7.139 16.828 1.254 1.00 0.00 N ATOM 306 CA CYS A 344 -7.004 17.795 2.316 1.00 0.00 C ATOM 307 C CYS A 344 -8.117 18.827 2.219 1.00 0.00 C ATOM 308 O CYS A 344 -8.347 19.396 1.158 1.00 0.00 O ATOM 309 CB CYS A 344 -5.641 18.479 2.222 1.00 0.00 C ATOM 310 SG CYS A 344 -5.333 19.767 3.481 1.00 0.00 S ATOM 0 H CYS A 344 -6.479 16.956 0.487 1.00 0.00 H new ATOM 0 HA CYS A 344 -7.078 17.286 3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.864 17.719 2.304 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.544 18.928 1.234 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.216 19.212 4.651 1.00 0.00 H new ATOM 315 N PRO A 345 -8.811 19.088 3.323 1.00 0.00 N ATOM 316 CA PRO A 345 -9.889 20.068 3.356 1.00 0.00 C ATOM 317 C PRO A 345 -9.357 21.500 3.409 1.00 0.00 C ATOM 318 O PRO A 345 -10.123 22.457 3.516 1.00 0.00 O ATOM 319 CB PRO A 345 -10.632 19.726 4.647 1.00 0.00 C ATOM 320 CG PRO A 345 -9.602 19.107 5.531 1.00 0.00 C ATOM 321 CD PRO A 345 -8.603 18.437 4.625 1.00 0.00 C ATOM 0 HA PRO A 345 -10.515 20.026 2.465 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -11.060 20.618 5.104 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.456 19.038 4.458 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -9.118 19.863 6.150 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -10.057 18.384 6.208 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.583 18.577 4.983 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.775 17.362 4.566 1.00 0.00 H new ATOM 329 N LYS A 346 -8.046 21.639 3.324 1.00 0.00 N ATOM 330 CA LYS A 346 -7.413 22.933 3.385 1.00 0.00 C ATOM 331 C LYS A 346 -6.824 23.348 2.032 1.00 0.00 C ATOM 332 O LYS A 346 -7.098 24.442 1.537 1.00 0.00 O ATOM 333 CB LYS A 346 -6.348 22.946 4.492 1.00 0.00 C ATOM 334 CG LYS A 346 -5.232 23.951 4.283 1.00 0.00 C ATOM 335 CD LYS A 346 -4.493 24.277 5.581 1.00 0.00 C ATOM 336 CE LYS A 346 -5.246 25.278 6.462 1.00 0.00 C ATOM 337 NZ LYS A 346 -6.503 24.723 7.035 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.398 20.859 3.211 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.176 23.672 3.629 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -6.835 23.157 5.444 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -5.912 21.950 4.570 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.524 23.558 3.554 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.646 24.868 3.863 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -4.332 23.357 6.142 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -3.509 24.680 5.341 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -4.594 25.599 7.275 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -5.483 26.164 5.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -6.768 25.266 7.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -7.264 24.788 6.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -6.356 23.727 7.295 1.00 0.00 H new ATOM 351 N CYS A 347 -6.022 22.483 1.432 1.00 0.00 N ATOM 352 CA CYS A 347 -5.402 22.801 0.148 1.00 0.00 C ATOM 353 C CYS A 347 -5.944 21.927 -0.982 1.00 0.00 C ATOM 354 O CYS A 347 -5.648 22.171 -2.156 1.00 0.00 O ATOM 355 CB CYS A 347 -3.889 22.659 0.244 1.00 0.00 C ATOM 356 SG CYS A 347 -3.328 21.020 0.757 1.00 0.00 S ATOM 0 H CYS A 347 -5.784 21.564 1.805 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.653 23.835 -0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.451 22.893 -0.727 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.510 23.398 0.951 1.00 0.00 H new ATOM 0 HG CYS A 347 -4.053 20.605 1.753 1.00 0.00 H new ATOM 361 N HIS A 348 -6.733 20.925 -0.616 1.00 0.00 N ATOM 362 CA HIS A 348 -7.315 19.974 -1.564 1.00 0.00 C ATOM 363 C HIS A 348 -6.247 19.219 -2.312 1.00 0.00 C ATOM 364 O HIS A 348 -6.041 19.414 -3.510 1.00 0.00 O ATOM 365 CB HIS A 348 -8.294 20.632 -2.543 1.00 0.00 C ATOM 366 CG HIS A 348 -9.584 21.065 -1.920 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.795 20.676 -2.441 1.00 0.00 N ATOM 368 CD2 HIS A 348 -9.798 21.843 -0.834 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.713 21.221 -1.663 1.00 0.00 C ATOM 370 NE2 HIS A 348 -11.156 21.935 -0.676 1.00 0.00 N ATOM 0 H HIS A 348 -6.991 20.745 0.354 1.00 0.00 H new ATOM 0 HA HIS A 348 -7.889 19.265 -0.967 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -7.812 21.499 -2.994 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.510 19.932 -3.350 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -9.044 22.303 -0.212 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.777 21.106 -1.805 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -11.649 22.449 0.054 1.00 0.00 H new ATOM 378 N VAL A 349 -5.548 18.383 -1.592 1.00 0.00 N ATOM 379 CA VAL A 349 -4.530 17.551 -2.171 1.00 0.00 C ATOM 380 C VAL A 349 -4.830 16.100 -1.834 1.00 0.00 C ATOM 381 O VAL A 349 -5.232 15.793 -0.712 1.00 0.00 O ATOM 382 CB VAL A 349 -3.111 17.938 -1.662 1.00 0.00 C ATOM 383 CG1 VAL A 349 -2.995 17.737 -0.167 1.00 0.00 C ATOM 384 CG2 VAL A 349 -2.033 17.153 -2.394 1.00 0.00 C ATOM 0 H VAL A 349 -5.669 18.260 -0.587 1.00 0.00 H new ATOM 0 HA VAL A 349 -4.536 17.695 -3.251 1.00 0.00 H new ATOM 0 HB VAL A 349 -2.962 18.997 -1.874 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -1.993 18.015 0.161 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.730 18.361 0.342 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -3.178 16.690 0.075 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -1.052 17.444 -2.018 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -2.184 16.086 -2.228 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -2.090 17.365 -3.462 1.00 0.00 H new ATOM 394 N THR A 350 -4.672 15.221 -2.798 1.00 0.00 N ATOM 395 CA THR A 350 -4.931 13.819 -2.583 1.00 0.00 C ATOM 396 C THR A 350 -3.943 13.244 -1.576 1.00 0.00 C ATOM 397 O THR A 350 -2.741 13.144 -1.847 1.00 0.00 O ATOM 398 CB THR A 350 -4.851 13.043 -3.898 1.00 0.00 C ATOM 399 OG1 THR A 350 -5.507 13.805 -4.932 1.00 0.00 O ATOM 400 CG2 THR A 350 -5.531 11.684 -3.766 1.00 0.00 C ATOM 0 H THR A 350 -4.364 15.456 -3.742 1.00 0.00 H new ATOM 0 HA THR A 350 -5.940 13.719 -2.184 1.00 0.00 H new ATOM 0 HB THR A 350 -3.803 12.884 -4.151 1.00 0.00 H new ATOM 0 HG1 THR A 350 -6.196 14.375 -4.531 1.00 0.00 H new ATOM 0 HG21 THR A 350 -5.462 11.149 -4.713 1.00 0.00 H new ATOM 0 HG22 THR A 350 -5.038 11.105 -2.985 1.00 0.00 H new ATOM 0 HG23 THR A 350 -6.580 11.826 -3.505 1.00 0.00 H new ATOM 408 N ILE A 351 -4.453 12.891 -0.413 1.00 0.00 N ATOM 409 CA ILE A 351 -3.642 12.352 0.649 1.00 0.00 C ATOM 410 C ILE A 351 -3.832 10.846 0.695 1.00 0.00 C ATOM 411 O ILE A 351 -4.312 10.262 -0.266 1.00 0.00 O ATOM 412 CB ILE A 351 -4.038 12.976 2.016 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.459 12.561 2.396 1.00 0.00 C ATOM 414 CG2 ILE A 351 -3.921 14.500 1.968 1.00 0.00 C ATOM 415 CD1 ILE A 351 -6.006 13.277 3.605 1.00 0.00 C ATOM 0 H ILE A 351 -5.443 12.972 -0.182 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.596 12.592 0.457 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.351 12.605 2.776 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.119 12.745 1.548 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.475 11.488 2.585 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.203 14.917 2.935 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -2.893 14.779 1.738 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.584 14.892 1.197 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -7.018 12.926 3.809 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.371 13.073 4.467 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -6.025 14.350 3.415 1.00 0.00 H new ATOM 427 N GLU A 352 -3.461 10.228 1.797 1.00 0.00 N ATOM 428 CA GLU A 352 -3.635 8.798 1.954 1.00 0.00 C ATOM 429 C GLU A 352 -3.616 8.437 3.427 1.00 0.00 C ATOM 430 O GLU A 352 -2.664 8.760 4.138 1.00 0.00 O ATOM 431 CB GLU A 352 -2.546 8.033 1.210 1.00 0.00 C ATOM 432 CG GLU A 352 -2.880 6.570 0.984 1.00 0.00 C ATOM 433 CD GLU A 352 -1.732 5.798 0.371 1.00 0.00 C ATOM 434 OE1 GLU A 352 -1.307 6.139 -0.761 1.00 0.00 O ATOM 435 OE2 GLU A 352 -1.244 4.841 1.015 1.00 0.00 O1- ATOM 0 H GLU A 352 -3.036 10.694 2.599 1.00 0.00 H new ATOM 0 HA GLU A 352 -4.598 8.517 1.528 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -2.372 8.511 0.246 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -1.615 8.102 1.773 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -3.154 6.113 1.935 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -3.751 6.497 0.333 1.00 0.00 H new ATOM 442 N LYS A 353 -4.674 7.793 3.886 1.00 0.00 N ATOM 443 CA LYS A 353 -4.789 7.411 5.281 1.00 0.00 C ATOM 444 C LYS A 353 -3.913 6.212 5.583 1.00 0.00 C ATOM 445 O LYS A 353 -3.775 5.307 4.760 1.00 0.00 O ATOM 446 CB LYS A 353 -6.244 7.089 5.636 1.00 0.00 C ATOM 447 CG LYS A 353 -6.459 6.693 7.090 1.00 0.00 C ATOM 448 CD LYS A 353 -6.322 7.876 8.027 1.00 0.00 C ATOM 449 CE LYS A 353 -6.585 7.463 9.463 1.00 0.00 C ATOM 450 NZ LYS A 353 -7.908 6.783 9.622 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.470 7.522 3.309 1.00 0.00 H new ATOM 0 HA LYS A 353 -4.455 8.254 5.886 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -6.862 7.959 5.413 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -6.592 6.279 4.995 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -7.450 6.254 7.203 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -5.737 5.925 7.367 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -5.320 8.297 7.943 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -7.022 8.659 7.736 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -5.792 6.794 9.798 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -6.552 8.344 10.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -8.169 6.762 10.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -8.632 7.304 9.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -7.844 5.810 9.261 1.00 0.00 H new ATOM 532 N MET A 360 -4.332 12.339 10.947 1.00 0.00 N ATOM 533 CA MET A 360 -3.928 12.501 9.566 1.00 0.00 C ATOM 534 C MET A 360 -3.273 13.861 9.337 1.00 0.00 C ATOM 535 O MET A 360 -3.728 14.880 9.851 1.00 0.00 O ATOM 536 CB MET A 360 -5.147 12.307 8.642 1.00 0.00 C ATOM 537 CG MET A 360 -5.063 13.040 7.309 1.00 0.00 C ATOM 538 SD MET A 360 -3.706 12.472 6.262 1.00 0.00 S ATOM 539 CE MET A 360 -4.267 10.835 5.845 1.00 0.00 C ATOM 0 HA MET A 360 -3.183 11.742 9.328 1.00 0.00 H new ATOM 0 HB2 MET A 360 -5.271 11.242 8.447 1.00 0.00 H new ATOM 0 HB3 MET A 360 -6.041 12.641 9.169 1.00 0.00 H new ATOM 0 HG2 MET A 360 -6.003 12.913 6.773 1.00 0.00 H new ATOM 0 HG3 MET A 360 -4.945 14.107 7.497 1.00 0.00 H new ATOM 0 HE1 MET A 360 -3.516 10.105 6.148 1.00 0.00 H new ATOM 0 HE2 MET A 360 -5.204 10.629 6.363 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.425 10.768 4.769 1.00 0.00 H new ATOM 549 N VAL A 361 -2.201 13.862 8.576 1.00 0.00 N ATOM 550 CA VAL A 361 -1.508 15.078 8.237 1.00 0.00 C ATOM 551 C VAL A 361 -1.284 15.167 6.730 1.00 0.00 C ATOM 552 O VAL A 361 -0.910 14.179 6.078 1.00 0.00 O ATOM 553 CB VAL A 361 -0.167 15.229 9.008 1.00 0.00 C ATOM 554 CG1 VAL A 361 0.717 14.013 8.831 1.00 0.00 C ATOM 555 CG2 VAL A 361 0.565 16.493 8.589 1.00 0.00 C ATOM 0 H VAL A 361 -1.788 13.019 8.177 1.00 0.00 H new ATOM 0 HA VAL A 361 -2.144 15.908 8.545 1.00 0.00 H new ATOM 0 HB VAL A 361 -0.409 15.311 10.068 1.00 0.00 H new ATOM 0 HG11 VAL A 361 1.646 14.155 9.384 1.00 0.00 H new ATOM 0 HG12 VAL A 361 0.201 13.130 9.208 1.00 0.00 H new ATOM 0 HG13 VAL A 361 0.942 13.878 7.773 1.00 0.00 H new ATOM 0 HG21 VAL A 361 1.500 16.573 9.144 1.00 0.00 H new ATOM 0 HG22 VAL A 361 0.780 16.452 7.521 1.00 0.00 H new ATOM 0 HG23 VAL A 361 -0.058 17.362 8.801 1.00 0.00 H new ATOM 565 N CYS A 362 -1.538 16.352 6.192 1.00 0.00 N ATOM 566 CA CYS A 362 -1.433 16.629 4.768 1.00 0.00 C ATOM 567 C CYS A 362 -0.088 16.203 4.191 1.00 0.00 C ATOM 568 O CYS A 362 0.931 16.175 4.891 1.00 0.00 O ATOM 569 CB CYS A 362 -1.644 18.112 4.530 1.00 0.00 C ATOM 570 SG CYS A 362 -1.778 18.573 2.787 1.00 0.00 S ATOM 0 H CYS A 362 -1.827 17.160 6.743 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.202 16.047 4.260 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.550 18.426 5.048 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -0.815 18.661 4.977 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.353 19.735 2.688 1.00 0.00 H new ATOM 575 N ARG A 363 -0.092 15.888 2.908 1.00 0.00 N ATOM 576 CA ARG A 363 1.119 15.476 2.218 1.00 0.00 C ATOM 577 C ARG A 363 1.738 16.679 1.544 1.00 0.00 C ATOM 578 O ARG A 363 2.955 16.746 1.352 1.00 0.00 O ATOM 579 CB ARG A 363 0.820 14.416 1.147 1.00 0.00 C ATOM 580 CG ARG A 363 -0.335 13.471 1.473 1.00 0.00 C ATOM 581 CD ARG A 363 -0.166 12.782 2.831 1.00 0.00 C ATOM 582 NE ARG A 363 1.113 12.079 2.948 1.00 0.00 N ATOM 583 CZ ARG A 363 1.974 12.246 3.958 1.00 0.00 C ATOM 584 NH1 ARG A 363 1.685 13.072 4.964 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 3.118 11.573 3.970 1.00 0.00 N ATOM 0 H ARG A 363 -0.925 15.910 2.320 1.00 0.00 H new ATOM 0 HA ARG A 363 1.800 15.047 2.954 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.599 14.923 0.208 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.720 13.822 0.985 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.270 14.031 1.467 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.412 12.714 0.693 1.00 0.00 H new ATOM 0 HD2 ARG A 363 -0.242 13.526 3.624 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -0.981 12.074 2.979 1.00 0.00 H new ATOM 0 HE ARG A 363 1.364 11.419 2.212 1.00 0.00 H new ATOM 0 HH11 ARG A 363 0.802 13.582 4.967 1.00 0.00 H new ATOM 0 HH12 ARG A 363 2.347 13.194 5.730 1.00 0.00 H new ATOM 0 HH21 ARG A 363 3.339 10.930 3.210 1.00 0.00 H new ATOM 0 HH22 ARG A 363 3.776 11.699 4.739 1.00 0.00 H new ATOM 599 N ASN A 364 0.884 17.629 1.188 1.00 0.00 N ATOM 600 CA ASN A 364 1.305 18.838 0.511 1.00 0.00 C ATOM 601 C ASN A 364 2.320 19.596 1.340 1.00 0.00 C ATOM 602 O ASN A 364 2.042 20.004 2.466 1.00 0.00 O ATOM 603 CB ASN A 364 0.089 19.720 0.193 1.00 0.00 C ATOM 604 CG ASN A 364 0.440 21.030 -0.489 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.512 21.175 -1.085 1.00 0.00 O ATOM 606 ND2 ASN A 364 -0.474 21.978 -0.434 1.00 0.00 N ATOM 0 H ASN A 364 -0.120 17.579 1.363 1.00 0.00 H new ATOM 0 HA ASN A 364 1.784 18.559 -0.428 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.595 19.161 -0.445 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.443 19.935 1.119 1.00 0.00 H new ATOM 0 HD21 ASN A 364 -0.309 22.873 -0.895 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -1.346 21.817 0.069 1.00 0.00 H new ATOM 613 N GLN A 365 3.501 19.770 0.775 1.00 0.00 N ATOM 614 CA GLN A 365 4.588 20.486 1.442 1.00 0.00 C ATOM 615 C GLN A 365 4.288 21.973 1.562 1.00 0.00 C ATOM 616 O GLN A 365 5.023 22.711 2.198 1.00 0.00 O ATOM 617 CB GLN A 365 5.917 20.281 0.715 1.00 0.00 C ATOM 618 CG GLN A 365 5.812 20.316 -0.798 1.00 0.00 C ATOM 619 CD GLN A 365 5.711 18.933 -1.415 1.00 0.00 C ATOM 620 OE1 GLN A 365 5.185 17.973 -0.665 1.00 0.00 O flip ATOM 621 NE2 GLN A 365 6.124 18.724 -2.548 1.00 0.00 N flip ATOM 0 H GLN A 365 3.739 19.423 -0.154 1.00 0.00 H new ATOM 0 HA GLN A 365 4.672 20.070 2.446 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.617 21.052 1.037 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.339 19.322 1.016 1.00 0.00 H new ATOM 0 HG2 GLN A 365 4.937 20.900 -1.083 1.00 0.00 H new ATOM 0 HG3 GLN A 365 6.684 20.828 -1.206 1.00 0.00 H new ATOM 0 HE21 GLN A 365 6.522 19.488 -3.095 1.00 0.00 H new ATOM 0 HE22 GLN A 365 6.070 17.786 -2.946 1.00 0.00 H new ATOM 630 N ASN A 366 3.225 22.399 0.925 1.00 0.00 N ATOM 631 CA ASN A 366 2.773 23.783 1.011 1.00 0.00 C ATOM 632 C ASN A 366 1.597 23.866 1.969 1.00 0.00 C ATOM 633 O ASN A 366 0.841 24.841 1.975 1.00 0.00 O ATOM 634 CB ASN A 366 2.349 24.302 -0.366 1.00 0.00 C ATOM 635 CG ASN A 366 3.479 24.307 -1.368 1.00 0.00 C ATOM 636 OD1 ASN A 366 4.236 25.271 -1.461 1.00 0.00 O ATOM 637 ND2 ASN A 366 3.595 23.238 -2.136 1.00 0.00 N ATOM 0 H ASN A 366 2.645 21.806 0.332 1.00 0.00 H new ATOM 0 HA ASN A 366 3.595 24.399 1.374 1.00 0.00 H new ATOM 0 HB2 ASN A 366 1.536 23.684 -0.747 1.00 0.00 H new ATOM 0 HB3 ASN A 366 1.958 25.314 -0.262 1.00 0.00 H new ATOM 0 HD21 ASN A 366 4.334 23.192 -2.838 1.00 0.00 H new ATOM 0 HD22 ASN A 366 2.946 22.459 -2.027 1.00 0.00 H new ATOM 644 N CYS A 367 1.442 22.828 2.778 1.00 0.00 N ATOM 645 CA CYS A 367 0.352 22.749 3.719 1.00 0.00 C ATOM 646 C CYS A 367 0.806 22.070 4.998 1.00 0.00 C ATOM 647 O CYS A 367 1.057 22.734 6.008 1.00 0.00 O ATOM 648 CB CYS A 367 -0.808 21.985 3.095 1.00 0.00 C ATOM 649 SG CYS A 367 -2.330 21.960 4.094 1.00 0.00 S ATOM 0 H CYS A 367 2.069 22.024 2.795 1.00 0.00 H new ATOM 0 HA CYS A 367 0.021 23.758 3.967 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -1.035 22.425 2.124 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.492 20.958 2.913 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.292 21.420 3.406 1.00 0.00 H new ATOM 654 N LYS A 368 0.938 20.738 4.940 1.00 0.00 N ATOM 655 CA LYS A 368 1.366 19.934 6.093 1.00 0.00 C ATOM 656 C LYS A 368 0.399 20.096 7.267 1.00 0.00 C ATOM 657 O LYS A 368 0.778 19.939 8.426 1.00 0.00 O ATOM 658 CB LYS A 368 2.781 20.341 6.506 1.00 0.00 C ATOM 659 CG LYS A 368 3.798 20.172 5.398 1.00 0.00 C ATOM 660 CD LYS A 368 4.946 21.164 5.516 1.00 0.00 C ATOM 661 CE LYS A 368 4.515 22.591 5.146 1.00 0.00 C ATOM 662 NZ LYS A 368 3.848 23.323 6.262 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.753 20.191 4.099 1.00 0.00 H new ATOM 0 HA LYS A 368 1.364 18.883 5.804 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.773 21.383 6.827 1.00 0.00 H new ATOM 0 HB3 LYS A 368 3.087 19.745 7.365 1.00 0.00 H new ATOM 0 HG2 LYS A 368 4.193 19.157 5.422 1.00 0.00 H new ATOM 0 HG3 LYS A 368 3.307 20.300 4.433 1.00 0.00 H new ATOM 0 HD2 LYS A 368 5.330 21.154 6.536 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.763 20.852 4.865 1.00 0.00 H new ATOM 0 HE2 LYS A 368 5.391 23.155 4.826 1.00 0.00 H new ATOM 0 HE3 LYS A 368 3.836 22.547 4.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 4.103 24.330 6.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 2.816 23.223 6.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 4.159 22.927 7.172 1.00 0.00 H new ATOM 676 N ALA A 369 -0.848 20.397 6.952 1.00 0.00 N ATOM 677 CA ALA A 369 -1.862 20.594 7.962 1.00 0.00 C ATOM 678 C ALA A 369 -2.296 19.271 8.573 1.00 0.00 C ATOM 679 O ALA A 369 -2.574 18.308 7.861 1.00 0.00 O ATOM 680 CB ALA A 369 -3.060 21.319 7.369 1.00 0.00 C ATOM 0 H ALA A 369 -1.181 20.510 5.995 1.00 0.00 H new ATOM 0 HA ALA A 369 -1.433 21.206 8.756 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -3.817 21.461 8.140 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -2.745 22.290 6.986 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -3.478 20.726 6.555 1.00 0.00 H new ATOM 686 N GLU A 370 -2.331 19.224 9.887 1.00 0.00 N ATOM 687 CA GLU A 370 -2.793 18.048 10.594 1.00 0.00 C ATOM 688 C GLU A 370 -4.277 18.189 10.872 1.00 0.00 C ATOM 689 O GLU A 370 -4.696 19.098 11.596 1.00 0.00 O ATOM 690 CB GLU A 370 -2.022 17.873 11.898 1.00 0.00 C ATOM 691 CG GLU A 370 -0.530 17.679 11.701 1.00 0.00 C ATOM 692 CD GLU A 370 0.254 17.928 12.959 1.00 0.00 C ATOM 693 OE1 GLU A 370 0.405 16.993 13.763 1.00 0.00 O1- ATOM 694 OE2 GLU A 370 0.730 19.063 13.152 1.00 0.00 O ATOM 0 H GLU A 370 -2.043 19.993 10.492 1.00 0.00 H new ATOM 0 HA GLU A 370 -2.621 17.165 9.979 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -2.186 18.748 12.527 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -2.424 17.014 12.435 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -0.342 16.663 11.355 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -0.179 18.353 10.919 1.00 0.00 H new ATOM 701 N PHE A 371 -5.064 17.311 10.300 1.00 0.00 N ATOM 702 CA PHE A 371 -6.503 17.386 10.435 1.00 0.00 C ATOM 703 C PHE A 371 -7.111 16.031 10.726 1.00 0.00 C ATOM 704 O PHE A 371 -6.501 14.987 10.476 1.00 0.00 O ATOM 705 CB PHE A 371 -7.140 17.989 9.168 1.00 0.00 C ATOM 706 CG PHE A 371 -6.686 17.364 7.881 1.00 0.00 C ATOM 707 CD1 PHE A 371 -7.331 16.254 7.367 1.00 0.00 C ATOM 708 CD2 PHE A 371 -5.616 17.894 7.185 1.00 0.00 C ATOM 709 CE1 PHE A 371 -6.915 15.685 6.182 1.00 0.00 C ATOM 710 CE2 PHE A 371 -5.195 17.331 6.003 1.00 0.00 C ATOM 711 CZ PHE A 371 -5.844 16.226 5.499 1.00 0.00 C ATOM 0 H PHE A 371 -4.732 16.531 9.733 1.00 0.00 H new ATOM 0 HA PHE A 371 -6.713 18.038 11.283 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.223 17.892 9.241 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -6.916 19.055 9.137 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -8.169 15.829 7.899 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -5.104 18.761 7.574 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -7.426 14.818 5.789 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -4.356 17.755 5.471 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.516 15.783 4.570 1.00 0.00 H new ATOM 721 N CYS A 372 -8.319 16.054 11.252 1.00 0.00 N ATOM 722 CA CYS A 372 -9.047 14.849 11.543 1.00 0.00 C ATOM 723 C CYS A 372 -9.533 14.243 10.253 1.00 0.00 C ATOM 724 O CYS A 372 -10.433 14.772 9.629 1.00 0.00 O ATOM 725 CB CYS A 372 -10.241 15.158 12.451 1.00 0.00 C ATOM 726 SG CYS A 372 -11.197 13.691 12.968 1.00 0.00 S ATOM 0 H CYS A 372 -8.818 16.912 11.487 1.00 0.00 H new ATOM 0 HA CYS A 372 -8.390 14.147 12.057 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -9.881 15.674 13.341 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -10.908 15.846 11.932 1.00 0.00 H new ATOM 0 HG CYS A 372 -12.181 14.062 13.733 1.00 0.00 H new ATOM 731 N TRP A 373 -8.917 13.160 9.839 1.00 0.00 N ATOM 732 CA TRP A 373 -9.317 12.466 8.621 1.00 0.00 C ATOM 733 C TRP A 373 -10.793 12.063 8.670 1.00 0.00 C ATOM 734 O TRP A 373 -11.484 12.072 7.648 1.00 0.00 O ATOM 735 CB TRP A 373 -8.437 11.224 8.418 1.00 0.00 C ATOM 736 CG TRP A 373 -9.013 10.201 7.481 1.00 0.00 C ATOM 737 CD1 TRP A 373 -9.939 9.251 7.789 1.00 0.00 C ATOM 738 CD2 TRP A 373 -8.699 10.017 6.099 1.00 0.00 C ATOM 739 NE1 TRP A 373 -10.221 8.491 6.690 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.475 8.935 5.638 1.00 0.00 C ATOM 741 CE3 TRP A 373 -7.844 10.655 5.206 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.418 8.482 4.325 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -7.790 10.202 3.903 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.570 9.128 3.477 1.00 0.00 C ATOM 0 H TRP A 373 -8.130 12.732 10.327 1.00 0.00 H new ATOM 0 HA TRP A 373 -9.184 13.147 7.781 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -7.466 11.540 8.038 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -8.263 10.755 9.386 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -10.386 9.118 8.763 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -10.883 7.716 6.661 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.235 11.488 5.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -10.022 7.651 3.991 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.131 10.689 3.200 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.500 8.800 2.450 1.00 0.00 H new ATOM 755 N VAL A 374 -11.259 11.726 9.866 1.00 0.00 N ATOM 756 CA VAL A 374 -12.619 11.237 10.076 1.00 0.00 C ATOM 757 C VAL A 374 -13.664 12.189 9.500 1.00 0.00 C ATOM 758 O VAL A 374 -14.449 11.813 8.628 1.00 0.00 O ATOM 759 CB VAL A 374 -12.896 11.021 11.581 1.00 0.00 C ATOM 760 CG1 VAL A 374 -14.286 10.441 11.806 1.00 0.00 C ATOM 761 CG2 VAL A 374 -11.832 10.120 12.189 1.00 0.00 C ATOM 0 H VAL A 374 -10.705 11.784 10.720 1.00 0.00 H new ATOM 0 HA VAL A 374 -12.697 10.286 9.550 1.00 0.00 H new ATOM 0 HB VAL A 374 -12.856 11.991 12.077 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -14.453 10.300 12.874 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -15.035 11.126 11.409 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -14.367 9.481 11.296 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -12.039 9.976 13.249 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -11.841 9.154 11.683 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -10.852 10.583 12.070 1.00 0.00 H new ATOM 771 N CYS A 375 -13.656 13.421 9.965 1.00 0.00 N ATOM 772 CA CYS A 375 -14.632 14.398 9.522 1.00 0.00 C ATOM 773 C CYS A 375 -13.997 15.445 8.610 1.00 0.00 C ATOM 774 O CYS A 375 -14.684 16.353 8.120 1.00 0.00 O ATOM 775 CB CYS A 375 -15.271 15.067 10.736 1.00 0.00 C ATOM 776 SG CYS A 375 -14.071 15.778 11.906 1.00 0.00 S ATOM 0 H CYS A 375 -12.985 13.771 10.649 1.00 0.00 H new ATOM 0 HA CYS A 375 -15.400 13.882 8.945 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -15.940 15.856 10.393 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -15.885 14.335 11.261 1.00 0.00 H new ATOM 0 HG CYS A 375 -13.203 14.871 12.242 1.00 0.00 H new ATOM 781 N LEU A 376 -12.696 15.302 8.378 1.00 0.00 N ATOM 782 CA LEU A 376 -11.924 16.263 7.583 1.00 0.00 C ATOM 783 C LEU A 376 -12.046 17.670 8.159 1.00 0.00 C ATOM 784 O LEU A 376 -12.578 18.580 7.520 1.00 0.00 O ATOM 785 CB LEU A 376 -12.326 16.231 6.099 1.00 0.00 C ATOM 786 CG LEU A 376 -11.918 14.979 5.321 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.382 15.077 3.879 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.409 14.779 5.382 1.00 0.00 C ATOM 0 H LEU A 376 -12.144 14.521 8.733 1.00 0.00 H new ATOM 0 HA LEU A 376 -10.877 15.965 7.638 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.409 16.338 6.034 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -11.889 17.099 5.606 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.398 14.116 5.782 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.084 14.178 3.339 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -13.467 15.173 3.852 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -11.928 15.950 3.409 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.138 13.883 4.823 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -9.909 15.644 4.946 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -10.099 14.666 6.421 1.00 0.00 H new