USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=12 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= -1.86! USER MOD Set 1.2: A 375 CYS SG : rot -49:sc= 0.638 USER MOD Set 2.1: A 344 CYS SG : rot 57:sc= 0.351! USER MOD Set 2.2: A 347 CYS SG : rot -44:sc= 0.602 USER MOD Set 2.3: A 362 CYS SG : rot 126:sc= -2.84 USER MOD Set 2.4: A 364 ASN : amide:sc= 1.66 K(o=1,f=-5!) USER MOD Set 2.5: A 366 ASN : amide:sc= 0.957 K(o=1,f=-0.84) USER MOD Set 2.6: A 367 CYS SG : rot -167:sc= 0.303 USER MOD Single : A 341 THR OG1 : rot 14:sc= 0.783 USER MOD Single : A 342 LYS NZ :NH3+ 178:sc= 1.26 (180deg=1.23) USER MOD Single : A 346 LYS NZ :NH3+ -163:sc= -0.0633 (180deg=-0.329) USER MOD Single : A 348 HIS : no HD1:sc=-0.00206 X(o=-0.0021,f=-0.028) USER MOD Single : A 350 THR OG1 : rot 180:sc= 0 USER MOD Single : A 353 LYS NZ :NH3+ -163:sc= -0.0399 (180deg=-0.512) USER MOD Single : A 360 MET CE :methyl -121:sc= -1.43 (180deg=-5.45!) USER MOD Single : A 365 GLN : amide:sc= -3.44 K(o=-3.4,f=-0.44) USER MOD Single : A 368 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.639 6.784 -0.251 1.00 0.00 N ATOM 255 CA THR A 341 -8.750 7.876 0.051 1.00 0.00 C ATOM 256 C THR A 341 -9.514 9.190 0.022 1.00 0.00 C ATOM 257 O THR A 341 -10.626 9.250 -0.491 1.00 0.00 O ATOM 258 CB THR A 341 -7.589 7.932 -0.963 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.604 6.758 -1.788 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.264 8.014 -0.243 1.00 0.00 C ATOM 0 HA THR A 341 -8.337 7.716 1.047 1.00 0.00 H new ATOM 0 HB THR A 341 -7.716 8.819 -1.583 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.462 6.295 -1.683 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.455 8.053 -0.973 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.240 8.913 0.374 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.139 7.136 0.391 1.00 0.00 H new ATOM 268 N LYS A 342 -8.939 10.228 0.582 1.00 0.00 N ATOM 269 CA LYS A 342 -9.575 11.528 0.578 1.00 0.00 C ATOM 270 C LYS A 342 -8.548 12.602 0.314 1.00 0.00 C ATOM 271 O LYS A 342 -7.365 12.303 0.132 1.00 0.00 O ATOM 272 CB LYS A 342 -10.343 11.797 1.896 1.00 0.00 C ATOM 273 CG LYS A 342 -11.486 10.814 2.138 1.00 0.00 C ATOM 274 CD LYS A 342 -12.460 11.283 3.222 1.00 0.00 C ATOM 275 CE LYS A 342 -11.807 11.384 4.592 1.00 0.00 C ATOM 276 NZ LYS A 342 -12.820 11.478 5.679 1.00 0.00 N1+ ATOM 0 H LYS A 342 -8.032 10.200 1.047 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.313 11.543 -0.224 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.646 11.746 2.732 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.743 12.811 1.876 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -12.032 10.664 1.207 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -11.072 9.847 2.423 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -12.866 12.256 2.944 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.300 10.591 3.274 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.174 10.512 4.759 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.158 12.259 4.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.339 11.511 6.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.386 12.341 5.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.444 10.647 5.644 1.00 0.00 H new ATOM 290 N GLU A 343 -8.984 13.832 0.280 1.00 0.00 N ATOM 291 CA GLU A 343 -8.096 14.937 -0.004 1.00 0.00 C ATOM 292 C GLU A 343 -8.073 15.918 1.139 1.00 0.00 C ATOM 293 O GLU A 343 -8.928 15.874 2.031 1.00 0.00 O ATOM 294 CB GLU A 343 -8.519 15.645 -1.292 1.00 0.00 C ATOM 295 CG GLU A 343 -8.431 14.768 -2.526 1.00 0.00 C ATOM 296 CD GLU A 343 -9.279 15.276 -3.659 1.00 0.00 C ATOM 297 OE1 GLU A 343 -8.845 16.211 -4.365 1.00 0.00 O ATOM 298 OE2 GLU A 343 -10.388 14.739 -3.858 1.00 0.00 O1- ATOM 0 H GLU A 343 -9.954 14.100 0.446 1.00 0.00 H new ATOM 0 HA GLU A 343 -7.091 14.535 -0.134 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.544 16.000 -1.182 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.891 16.524 -1.436 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.393 14.710 -2.852 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -8.742 13.755 -2.270 1.00 0.00 H new ATOM 305 N CYS A 344 -7.084 16.792 1.118 1.00 0.00 N ATOM 306 CA CYS A 344 -6.951 17.821 2.117 1.00 0.00 C ATOM 307 C CYS A 344 -8.102 18.801 1.997 1.00 0.00 C ATOM 308 O CYS A 344 -8.359 19.336 0.918 1.00 0.00 O ATOM 309 CB CYS A 344 -5.615 18.548 1.940 1.00 0.00 C ATOM 310 SG CYS A 344 -5.290 19.870 3.157 1.00 0.00 S ATOM 0 H CYS A 344 -6.354 16.804 0.406 1.00 0.00 H new ATOM 0 HA CYS A 344 -6.975 17.367 3.108 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.810 17.816 1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.583 18.980 0.940 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.357 19.379 4.359 1.00 0.00 H new ATOM 315 N PRO A 345 -8.814 19.044 3.090 1.00 0.00 N ATOM 316 CA PRO A 345 -9.928 19.982 3.107 1.00 0.00 C ATOM 317 C PRO A 345 -9.444 21.426 3.130 1.00 0.00 C ATOM 318 O PRO A 345 -10.231 22.359 3.309 1.00 0.00 O ATOM 319 CB PRO A 345 -10.657 19.638 4.405 1.00 0.00 C ATOM 320 CG PRO A 345 -9.594 19.096 5.297 1.00 0.00 C ATOM 321 CD PRO A 345 -8.599 18.412 4.402 1.00 0.00 C ATOM 0 HA PRO A 345 -10.557 19.900 2.221 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -11.130 20.519 4.840 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.445 18.904 4.235 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -9.119 19.895 5.866 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -10.013 18.395 6.019 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.578 18.558 4.754 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.771 17.336 4.361 1.00 0.00 H new ATOM 329 N LYS A 346 -8.146 21.600 2.953 1.00 0.00 N ATOM 330 CA LYS A 346 -7.545 22.905 2.950 1.00 0.00 C ATOM 331 C LYS A 346 -6.973 23.252 1.572 1.00 0.00 C ATOM 332 O LYS A 346 -7.357 24.260 0.978 1.00 0.00 O ATOM 333 CB LYS A 346 -6.476 22.997 4.053 1.00 0.00 C ATOM 334 CG LYS A 346 -5.357 23.988 3.780 1.00 0.00 C ATOM 335 CD LYS A 346 -4.572 24.319 5.041 1.00 0.00 C ATOM 336 CE LYS A 346 -5.370 25.189 6.002 1.00 0.00 C ATOM 337 NZ LYS A 346 -5.665 26.523 5.424 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.487 20.835 2.808 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.317 23.644 3.165 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -6.963 23.271 4.989 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -6.039 22.009 4.198 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.682 23.576 3.030 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.777 24.903 3.363 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -4.286 23.394 5.542 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -3.650 24.832 4.769 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -6.304 24.688 6.255 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -4.812 25.311 6.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -5.945 27.176 6.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -4.817 26.890 4.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -6.441 26.440 4.736 1.00 0.00 H new ATOM 351 N CYS A 347 -6.084 22.407 1.052 1.00 0.00 N ATOM 352 CA CYS A 347 -5.455 22.684 -0.241 1.00 0.00 C ATOM 353 C CYS A 347 -5.937 21.734 -1.338 1.00 0.00 C ATOM 354 O CYS A 347 -5.546 21.871 -2.498 1.00 0.00 O ATOM 355 CB CYS A 347 -3.932 22.632 -0.125 1.00 0.00 C ATOM 356 SG CYS A 347 -3.270 21.028 0.400 1.00 0.00 S ATOM 0 H CYS A 347 -5.786 21.539 1.496 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.755 23.691 -0.529 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.498 22.891 -1.091 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.608 23.394 0.584 1.00 0.00 H new ATOM 0 HG CYS A 347 -3.984 20.565 1.383 1.00 0.00 H new ATOM 361 N HIS A 348 -6.768 20.769 -0.957 1.00 0.00 N ATOM 362 CA HIS A 348 -7.341 19.796 -1.894 1.00 0.00 C ATOM 363 C HIS A 348 -6.270 18.940 -2.557 1.00 0.00 C ATOM 364 O HIS A 348 -6.193 18.856 -3.786 1.00 0.00 O ATOM 365 CB HIS A 348 -8.202 20.477 -2.964 1.00 0.00 C ATOM 366 CG HIS A 348 -9.458 21.112 -2.445 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.695 20.646 -2.818 1.00 0.00 N ATOM 368 CD2 HIS A 348 -9.614 22.174 -1.621 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.571 21.431 -2.217 1.00 0.00 C ATOM 370 NE2 HIS A 348 -10.964 22.369 -1.484 1.00 0.00 N ATOM 0 H HIS A 348 -7.066 20.635 0.009 1.00 0.00 H new ATOM 0 HA HIS A 348 -7.979 19.142 -1.300 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -7.604 21.240 -3.461 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.469 19.739 -3.720 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -8.828 22.755 -1.161 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.642 21.328 -2.307 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -11.419 23.093 -0.928 1.00 0.00 H new ATOM 378 N VAL A 349 -5.446 18.316 -1.754 1.00 0.00 N ATOM 379 CA VAL A 349 -4.426 17.427 -2.268 1.00 0.00 C ATOM 380 C VAL A 349 -4.759 15.993 -1.878 1.00 0.00 C ATOM 381 O VAL A 349 -5.235 15.748 -0.770 1.00 0.00 O ATOM 382 CB VAL A 349 -3.008 17.803 -1.749 1.00 0.00 C ATOM 383 CG1 VAL A 349 -2.938 17.719 -0.244 1.00 0.00 C ATOM 384 CG2 VAL A 349 -1.938 16.933 -2.388 1.00 0.00 C ATOM 0 H VAL A 349 -5.459 18.405 -0.738 1.00 0.00 H new ATOM 0 HA VAL A 349 -4.412 17.526 -3.353 1.00 0.00 H new ATOM 0 HB VAL A 349 -2.817 18.836 -2.038 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -1.935 17.987 0.089 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.662 18.407 0.193 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -3.166 16.702 0.075 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -0.959 17.220 -2.005 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -2.129 15.887 -2.148 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -1.958 17.067 -3.470 1.00 0.00 H new ATOM 394 N THR A 350 -4.548 15.062 -2.789 1.00 0.00 N ATOM 395 CA THR A 350 -4.812 13.669 -2.515 1.00 0.00 C ATOM 396 C THR A 350 -3.872 13.164 -1.429 1.00 0.00 C ATOM 397 O THR A 350 -2.659 13.082 -1.628 1.00 0.00 O ATOM 398 CB THR A 350 -4.633 12.807 -3.779 1.00 0.00 C ATOM 399 OG1 THR A 350 -5.267 13.452 -4.895 1.00 0.00 O ATOM 400 CG2 THR A 350 -5.251 11.428 -3.582 1.00 0.00 C ATOM 0 H THR A 350 -4.193 15.250 -3.727 1.00 0.00 H new ATOM 0 HA THR A 350 -5.846 13.586 -2.180 1.00 0.00 H new ATOM 0 HB THR A 350 -3.566 12.692 -3.971 1.00 0.00 H new ATOM 0 HG1 THR A 350 -5.151 12.904 -5.699 1.00 0.00 H new ATOM 0 HG21 THR A 350 -5.114 10.835 -4.486 1.00 0.00 H new ATOM 0 HG22 THR A 350 -4.766 10.928 -2.743 1.00 0.00 H new ATOM 0 HG23 THR A 350 -6.316 11.533 -3.375 1.00 0.00 H new ATOM 408 N ILE A 351 -4.427 12.852 -0.282 1.00 0.00 N ATOM 409 CA ILE A 351 -3.641 12.363 0.822 1.00 0.00 C ATOM 410 C ILE A 351 -3.843 10.869 0.929 1.00 0.00 C ATOM 411 O ILE A 351 -4.362 10.254 0.010 1.00 0.00 O ATOM 412 CB ILE A 351 -4.053 13.041 2.152 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.474 12.635 2.535 1.00 0.00 C ATOM 414 CG2 ILE A 351 -3.939 14.561 2.040 1.00 0.00 C ATOM 415 CD1 ILE A 351 -6.037 13.393 3.708 1.00 0.00 C ATOM 0 H ILE A 351 -5.426 12.929 -0.090 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.592 12.597 0.641 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.374 12.706 2.936 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.127 12.782 1.674 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.486 11.570 2.765 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.233 15.018 2.985 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -2.909 14.833 1.810 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.594 14.917 1.245 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -7.049 13.044 3.915 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.410 13.226 4.584 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -6.060 14.458 3.476 1.00 0.00 H new ATOM 427 N GLU A 352 -3.440 10.291 2.038 1.00 0.00 N ATOM 428 CA GLU A 352 -3.624 8.876 2.249 1.00 0.00 C ATOM 429 C GLU A 352 -3.581 8.562 3.727 1.00 0.00 C ATOM 430 O GLU A 352 -2.630 8.923 4.421 1.00 0.00 O ATOM 431 CB GLU A 352 -2.585 8.061 1.487 1.00 0.00 C ATOM 432 CG GLU A 352 -2.904 6.583 1.457 1.00 0.00 C ATOM 433 CD GLU A 352 -2.033 5.808 0.497 1.00 0.00 C ATOM 434 OE1 GLU A 352 -0.857 5.536 0.833 1.00 0.00 O ATOM 435 OE2 GLU A 352 -2.525 5.451 -0.591 1.00 0.00 O1- ATOM 0 H GLU A 352 -2.983 10.781 2.807 1.00 0.00 H new ATOM 0 HA GLU A 352 -4.604 8.597 1.861 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -2.516 8.434 0.465 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -1.607 8.207 1.946 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -2.785 6.171 2.459 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -3.949 6.449 1.179 1.00 0.00 H new ATOM 442 N LYS A 353 -4.621 7.906 4.204 1.00 0.00 N ATOM 443 CA LYS A 353 -4.766 7.584 5.612 1.00 0.00 C ATOM 444 C LYS A 353 -3.727 6.563 6.064 1.00 0.00 C ATOM 445 O LYS A 353 -3.321 5.687 5.301 1.00 0.00 O ATOM 446 CB LYS A 353 -6.188 7.076 5.883 1.00 0.00 C ATOM 447 CG LYS A 353 -6.474 6.685 7.329 1.00 0.00 C ATOM 448 CD LYS A 353 -6.403 7.870 8.286 1.00 0.00 C ATOM 449 CE LYS A 353 -6.790 7.449 9.701 1.00 0.00 C ATOM 450 NZ LYS A 353 -8.095 6.734 9.743 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.393 7.579 3.623 1.00 0.00 H new ATOM 0 HA LYS A 353 -4.596 8.492 6.191 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -6.896 7.850 5.586 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -6.375 6.212 5.246 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -7.464 6.234 7.390 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -5.758 5.926 7.644 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -5.394 8.282 8.288 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -7.069 8.661 7.942 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -6.012 6.805 10.111 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -6.842 8.332 10.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -8.454 6.723 10.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -8.778 7.222 9.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -7.966 5.757 9.410 1.00 0.00 H new ATOM 532 N MET A 360 -4.098 12.511 11.163 1.00 0.00 N ATOM 533 CA MET A 360 -3.773 12.689 9.761 1.00 0.00 C ATOM 534 C MET A 360 -3.201 14.084 9.494 1.00 0.00 C ATOM 535 O MET A 360 -3.668 15.082 10.045 1.00 0.00 O ATOM 536 CB MET A 360 -5.024 12.407 8.890 1.00 0.00 C ATOM 537 CG MET A 360 -5.067 13.151 7.558 1.00 0.00 C ATOM 538 SD MET A 360 -3.751 12.664 6.424 1.00 0.00 S ATOM 539 CE MET A 360 -4.257 11.005 6.018 1.00 0.00 C ATOM 0 HA MET A 360 -2.997 11.973 9.489 1.00 0.00 H new ATOM 0 HB2 MET A 360 -5.076 11.336 8.692 1.00 0.00 H new ATOM 0 HB3 MET A 360 -5.913 12.669 9.463 1.00 0.00 H new ATOM 0 HG2 MET A 360 -6.031 12.973 7.082 1.00 0.00 H new ATOM 0 HG3 MET A 360 -4.997 14.222 7.746 1.00 0.00 H new ATOM 0 HE1 MET A 360 -3.469 10.306 6.297 1.00 0.00 H new ATOM 0 HE2 MET A 360 -5.169 10.760 6.561 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.443 10.933 4.946 1.00 0.00 H new ATOM 549 N VAL A 361 -2.183 14.137 8.666 1.00 0.00 N ATOM 550 CA VAL A 361 -1.565 15.385 8.287 1.00 0.00 C ATOM 551 C VAL A 361 -1.324 15.418 6.779 1.00 0.00 C ATOM 552 O VAL A 361 -0.934 14.404 6.173 1.00 0.00 O ATOM 553 CB VAL A 361 -0.245 15.645 9.070 1.00 0.00 C ATOM 554 CG1 VAL A 361 0.699 14.470 8.974 1.00 0.00 C ATOM 555 CG2 VAL A 361 0.440 16.919 8.596 1.00 0.00 C ATOM 0 H VAL A 361 -1.760 13.314 8.236 1.00 0.00 H new ATOM 0 HA VAL A 361 -2.252 16.189 8.551 1.00 0.00 H new ATOM 0 HB VAL A 361 -0.516 15.774 10.118 1.00 0.00 H new ATOM 0 HG11 VAL A 361 1.609 14.688 9.533 1.00 0.00 H new ATOM 0 HG12 VAL A 361 0.221 13.584 9.391 1.00 0.00 H new ATOM 0 HG13 VAL A 361 0.949 14.289 7.929 1.00 0.00 H new ATOM 0 HG21 VAL A 361 1.358 17.071 9.163 1.00 0.00 H new ATOM 0 HG22 VAL A 361 0.678 16.831 7.536 1.00 0.00 H new ATOM 0 HG23 VAL A 361 -0.226 17.769 8.749 1.00 0.00 H new ATOM 565 N CYS A 362 -1.589 16.577 6.185 1.00 0.00 N ATOM 566 CA CYS A 362 -1.466 16.790 4.751 1.00 0.00 C ATOM 567 C CYS A 362 -0.098 16.367 4.225 1.00 0.00 C ATOM 568 O CYS A 362 0.913 16.437 4.933 1.00 0.00 O ATOM 569 CB CYS A 362 -1.719 18.256 4.431 1.00 0.00 C ATOM 570 SG CYS A 362 -1.771 18.640 2.660 1.00 0.00 S ATOM 0 H CYS A 362 -1.899 17.404 6.695 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.211 16.168 4.255 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.665 18.556 4.883 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -0.938 18.857 4.898 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.882 19.255 2.382 1.00 0.00 H new ATOM 575 N ARG A 363 -0.078 15.945 2.976 1.00 0.00 N ATOM 576 CA ARG A 363 1.145 15.496 2.340 1.00 0.00 C ATOM 577 C ARG A 363 1.789 16.658 1.617 1.00 0.00 C ATOM 578 O ARG A 363 3.010 16.711 1.458 1.00 0.00 O ATOM 579 CB ARG A 363 0.855 14.378 1.332 1.00 0.00 C ATOM 580 CG ARG A 363 -0.322 13.479 1.695 1.00 0.00 C ATOM 581 CD ARG A 363 -0.139 12.793 3.045 1.00 0.00 C ATOM 582 NE ARG A 363 0.975 11.846 3.045 1.00 0.00 N ATOM 583 CZ ARG A 363 1.568 11.382 4.148 1.00 0.00 C ATOM 584 NH1 ARG A 363 1.181 11.809 5.349 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 2.560 10.506 4.047 1.00 0.00 N ATOM 0 H ARG A 363 -0.903 15.904 2.377 1.00 0.00 H new ATOM 0 HA ARG A 363 1.815 15.111 3.109 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.664 14.827 0.357 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.747 13.761 1.229 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.236 14.073 1.714 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.449 12.722 0.921 1.00 0.00 H new ATOM 0 HD2 ARG A 363 0.030 13.548 3.813 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -1.057 12.269 3.310 1.00 0.00 H new ATOM 0 HE ARG A 363 1.322 11.518 2.144 1.00 0.00 H new ATOM 0 HH11 ARG A 363 0.429 12.493 5.429 1.00 0.00 H new ATOM 0 HH12 ARG A 363 1.637 11.452 6.189 1.00 0.00 H new ATOM 0 HH21 ARG A 363 2.868 10.188 3.128 1.00 0.00 H new ATOM 0 HH22 ARG A 363 3.014 10.151 4.888 1.00 0.00 H new ATOM 599 N ASN A 364 0.951 17.591 1.173 1.00 0.00 N ATOM 600 CA ASN A 364 1.411 18.760 0.448 1.00 0.00 C ATOM 601 C ASN A 364 2.410 19.542 1.279 1.00 0.00 C ATOM 602 O ASN A 364 2.089 20.026 2.354 1.00 0.00 O ATOM 603 CB ASN A 364 0.219 19.650 0.052 1.00 0.00 C ATOM 604 CG ASN A 364 0.619 20.918 -0.683 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.692 20.998 -1.288 1.00 0.00 O ATOM 606 ND2 ASN A 364 -0.255 21.908 -0.657 1.00 0.00 N ATOM 0 H ASN A 364 -0.059 17.554 1.307 1.00 0.00 H new ATOM 0 HA ASN A 364 1.910 18.428 -0.463 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.459 19.074 -0.578 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.334 19.921 0.951 1.00 0.00 H new ATOM 0 HD21 ASN A 364 -0.054 22.779 -1.149 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -1.131 21.802 -0.145 1.00 0.00 H new ATOM 613 N GLN A 365 3.626 19.643 0.769 1.00 0.00 N ATOM 614 CA GLN A 365 4.707 20.364 1.449 1.00 0.00 C ATOM 615 C GLN A 365 4.436 21.858 1.496 1.00 0.00 C ATOM 616 O GLN A 365 5.146 22.606 2.154 1.00 0.00 O ATOM 617 CB GLN A 365 6.057 20.101 0.773 1.00 0.00 C ATOM 618 CG GLN A 365 5.991 20.054 -0.745 1.00 0.00 C ATOM 619 CD GLN A 365 5.891 18.632 -1.289 1.00 0.00 C ATOM 620 OE1 GLN A 365 6.316 18.357 -2.406 1.00 0.00 O ATOM 621 NE2 GLN A 365 5.365 17.720 -0.490 1.00 0.00 N ATOM 0 H GLN A 365 3.898 19.232 -0.124 1.00 0.00 H new ATOM 0 HA GLN A 365 4.747 19.989 2.472 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.759 20.880 1.072 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.456 19.155 1.138 1.00 0.00 H new ATOM 0 HG2 GLN A 365 5.130 20.629 -1.085 1.00 0.00 H new ATOM 0 HG3 GLN A 365 6.878 20.534 -1.158 1.00 0.00 H new ATOM 0 HE21 GLN A 365 5.022 17.987 0.433 1.00 0.00 H new ATOM 0 HE22 GLN A 365 5.302 16.749 -0.796 1.00 0.00 H new ATOM 630 N ASN A 366 3.421 22.280 0.781 1.00 0.00 N ATOM 631 CA ASN A 366 3.010 23.672 0.771 1.00 0.00 C ATOM 632 C ASN A 366 1.791 23.850 1.675 1.00 0.00 C ATOM 633 O ASN A 366 1.096 24.865 1.617 1.00 0.00 O ATOM 634 CB ASN A 366 2.667 24.114 -0.658 1.00 0.00 C ATOM 635 CG ASN A 366 3.786 23.837 -1.643 1.00 0.00 C ATOM 636 OD1 ASN A 366 4.715 24.631 -1.793 1.00 0.00 O ATOM 637 ND2 ASN A 366 3.696 22.712 -2.333 1.00 0.00 N ATOM 0 H ASN A 366 2.854 21.673 0.189 1.00 0.00 H new ATOM 0 HA ASN A 366 3.830 24.288 1.141 1.00 0.00 H new ATOM 0 HB2 ASN A 366 1.764 23.599 -0.986 1.00 0.00 H new ATOM 0 HB3 ASN A 366 2.443 25.181 -0.660 1.00 0.00 H new ATOM 0 HD21 ASN A 366 4.413 22.476 -3.019 1.00 0.00 H new ATOM 0 HD22 ASN A 366 2.910 22.081 -2.179 1.00 0.00 H new ATOM 644 N CYS A 367 1.547 22.848 2.515 1.00 0.00 N ATOM 645 CA CYS A 367 0.406 22.850 3.410 1.00 0.00 C ATOM 646 C CYS A 367 0.767 22.191 4.729 1.00 0.00 C ATOM 647 O CYS A 367 0.997 22.872 5.732 1.00 0.00 O ATOM 648 CB CYS A 367 -0.758 22.105 2.763 1.00 0.00 C ATOM 649 SG CYS A 367 -2.289 22.069 3.756 1.00 0.00 S ATOM 0 H CYS A 367 2.135 22.018 2.590 1.00 0.00 H new ATOM 0 HA CYS A 367 0.113 23.882 3.603 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -0.977 22.567 1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.448 21.080 2.561 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.109 21.191 3.258 1.00 0.00 H new ATOM 654 N LYS A 368 0.826 20.853 4.710 1.00 0.00 N ATOM 655 CA LYS A 368 1.165 20.053 5.888 1.00 0.00 C ATOM 656 C LYS A 368 0.192 20.302 7.042 1.00 0.00 C ATOM 657 O LYS A 368 0.568 20.223 8.213 1.00 0.00 O ATOM 658 CB LYS A 368 2.594 20.348 6.307 1.00 0.00 C ATOM 659 CG LYS A 368 3.614 20.000 5.240 1.00 0.00 C ATOM 660 CD LYS A 368 4.932 20.685 5.501 1.00 0.00 C ATOM 661 CE LYS A 368 4.859 22.172 5.199 1.00 0.00 C ATOM 662 NZ LYS A 368 5.975 22.924 5.827 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.639 20.297 3.876 1.00 0.00 H new ATOM 0 HA LYS A 368 1.079 18.999 5.625 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.682 21.406 6.553 1.00 0.00 H new ATOM 0 HB3 LYS A 368 2.822 19.789 7.215 1.00 0.00 H new ATOM 0 HG2 LYS A 368 3.761 18.920 5.213 1.00 0.00 H new ATOM 0 HG3 LYS A 368 3.235 20.295 4.261 1.00 0.00 H new ATOM 0 HD2 LYS A 368 5.219 20.538 6.542 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.709 20.226 4.889 1.00 0.00 H new ATOM 0 HE2 LYS A 368 4.882 22.324 4.120 1.00 0.00 H new ATOM 0 HE3 LYS A 368 3.909 22.568 5.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 5.887 23.934 5.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 5.939 22.801 6.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 6.882 22.564 5.467 1.00 0.00 H new ATOM 676 N ALA A 369 -1.055 20.584 6.704 1.00 0.00 N ATOM 677 CA ALA A 369 -2.088 20.825 7.699 1.00 0.00 C ATOM 678 C ALA A 369 -2.454 19.538 8.431 1.00 0.00 C ATOM 679 O ALA A 369 -2.681 18.507 7.808 1.00 0.00 O ATOM 680 CB ALA A 369 -3.323 21.422 7.040 1.00 0.00 C ATOM 0 H ALA A 369 -1.379 20.652 5.739 1.00 0.00 H new ATOM 0 HA ALA A 369 -1.697 21.533 8.430 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -4.089 21.598 7.795 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -3.060 22.366 6.563 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -3.705 20.730 6.289 1.00 0.00 H new ATOM 686 N GLU A 370 -2.501 19.600 9.748 1.00 0.00 N ATOM 687 CA GLU A 370 -2.878 18.448 10.551 1.00 0.00 C ATOM 688 C GLU A 370 -4.367 18.495 10.839 1.00 0.00 C ATOM 689 O GLU A 370 -4.847 19.388 11.543 1.00 0.00 O ATOM 690 CB GLU A 370 -2.093 18.416 11.859 1.00 0.00 C ATOM 691 CG GLU A 370 -0.594 18.266 11.679 1.00 0.00 C ATOM 692 CD GLU A 370 0.156 18.488 12.965 1.00 0.00 C ATOM 693 OE1 GLU A 370 0.365 17.515 13.707 1.00 0.00 O ATOM 694 OE2 GLU A 370 0.536 19.637 13.248 1.00 0.00 O1- ATOM 0 H GLU A 370 -2.282 20.438 10.288 1.00 0.00 H new ATOM 0 HA GLU A 370 -2.644 17.542 9.992 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -2.292 19.334 12.412 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -2.459 17.591 12.470 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -0.373 17.269 11.299 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -0.246 18.977 10.930 1.00 0.00 H new ATOM 701 N PHE A 371 -5.096 17.544 10.302 1.00 0.00 N ATOM 702 CA PHE A 371 -6.533 17.518 10.457 1.00 0.00 C ATOM 703 C PHE A 371 -7.040 16.120 10.734 1.00 0.00 C ATOM 704 O PHE A 371 -6.415 15.127 10.352 1.00 0.00 O ATOM 705 CB PHE A 371 -7.231 18.090 9.208 1.00 0.00 C ATOM 706 CG PHE A 371 -6.759 17.501 7.907 1.00 0.00 C ATOM 707 CD1 PHE A 371 -7.341 16.353 7.396 1.00 0.00 C ATOM 708 CD2 PHE A 371 -5.735 18.099 7.196 1.00 0.00 C ATOM 709 CE1 PHE A 371 -6.908 15.815 6.202 1.00 0.00 C ATOM 710 CE2 PHE A 371 -5.298 17.567 6.002 1.00 0.00 C ATOM 711 CZ PHE A 371 -5.884 16.424 5.506 1.00 0.00 C ATOM 0 H PHE A 371 -4.716 16.774 9.751 1.00 0.00 H new ATOM 0 HA PHE A 371 -6.774 18.144 11.316 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.305 17.925 9.299 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -7.076 19.169 9.182 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -8.143 15.874 7.938 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -5.271 18.995 7.581 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -7.369 14.919 5.813 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -4.498 18.045 5.457 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.542 16.004 4.572 1.00 0.00 H new ATOM 721 N CYS A 372 -8.169 16.048 11.394 1.00 0.00 N ATOM 722 CA CYS A 372 -8.799 14.793 11.682 1.00 0.00 C ATOM 723 C CYS A 372 -9.314 14.199 10.400 1.00 0.00 C ATOM 724 O CYS A 372 -10.161 14.776 9.758 1.00 0.00 O ATOM 725 CB CYS A 372 -9.956 14.999 12.654 1.00 0.00 C ATOM 726 SG CYS A 372 -10.852 13.472 13.102 1.00 0.00 S ATOM 0 H CYS A 372 -8.674 16.862 11.745 1.00 0.00 H new ATOM 0 HA CYS A 372 -8.074 14.119 12.138 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -9.571 15.459 13.564 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -10.662 15.703 12.214 1.00 0.00 H new ATOM 0 HG CYS A 372 -11.811 13.759 13.931 1.00 0.00 H new ATOM 731 N TRP A 373 -8.787 13.064 10.022 1.00 0.00 N ATOM 732 CA TRP A 373 -9.230 12.390 8.817 1.00 0.00 C ATOM 733 C TRP A 373 -10.715 12.039 8.903 1.00 0.00 C ATOM 734 O TRP A 373 -11.437 12.095 7.904 1.00 0.00 O ATOM 735 CB TRP A 373 -8.398 11.121 8.600 1.00 0.00 C ATOM 736 CG TRP A 373 -8.999 10.137 7.636 1.00 0.00 C ATOM 737 CD1 TRP A 373 -9.967 9.216 7.913 1.00 0.00 C ATOM 738 CD2 TRP A 373 -8.664 9.961 6.262 1.00 0.00 C ATOM 739 NE1 TRP A 373 -10.251 8.480 6.797 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.466 8.914 5.768 1.00 0.00 C ATOM 741 CE3 TRP A 373 -7.769 10.583 5.400 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.393 8.479 4.451 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -7.698 10.152 4.093 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.504 9.109 3.632 1.00 0.00 C ATOM 0 H TRP A 373 -8.047 12.580 10.530 1.00 0.00 H new ATOM 0 HA TRP A 373 -9.090 13.063 7.971 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -7.410 11.407 8.238 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -8.255 10.627 9.561 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -10.440 9.087 8.875 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -10.938 7.728 6.742 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.141 11.389 5.748 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -10.016 7.674 4.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.007 10.629 3.414 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.421 8.794 2.602 1.00 0.00 H new ATOM 755 N VAL A 374 -11.150 11.696 10.102 1.00 0.00 N ATOM 756 CA VAL A 374 -12.512 11.249 10.353 1.00 0.00 C ATOM 757 C VAL A 374 -13.546 12.278 9.887 1.00 0.00 C ATOM 758 O VAL A 374 -14.359 11.997 9.000 1.00 0.00 O ATOM 759 CB VAL A 374 -12.715 10.947 11.855 1.00 0.00 C ATOM 760 CG1 VAL A 374 -14.117 10.445 12.137 1.00 0.00 C ATOM 761 CG2 VAL A 374 -11.681 9.941 12.332 1.00 0.00 C ATOM 0 H VAL A 374 -10.565 11.719 10.937 1.00 0.00 H new ATOM 0 HA VAL A 374 -12.663 10.336 9.776 1.00 0.00 H new ATOM 0 HB VAL A 374 -12.583 11.878 12.406 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -14.224 10.243 13.203 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -14.842 11.202 11.837 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -14.295 9.529 11.574 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -11.834 9.736 13.392 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -11.785 9.016 11.765 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -10.681 10.348 12.182 1.00 0.00 H new ATOM 771 N CYS A 375 -13.503 13.463 10.466 1.00 0.00 N ATOM 772 CA CYS A 375 -14.457 14.507 10.121 1.00 0.00 C ATOM 773 C CYS A 375 -13.851 15.511 9.152 1.00 0.00 C ATOM 774 O CYS A 375 -14.526 16.450 8.716 1.00 0.00 O ATOM 775 CB CYS A 375 -14.937 15.219 11.388 1.00 0.00 C ATOM 776 SG CYS A 375 -13.599 15.829 12.464 1.00 0.00 S ATOM 0 H CYS A 375 -12.821 13.729 11.176 1.00 0.00 H new ATOM 0 HA CYS A 375 -15.309 14.038 9.629 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -15.567 16.061 11.100 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -15.562 14.534 11.960 1.00 0.00 H new ATOM 0 HG CYS A 375 -12.732 14.880 12.659 1.00 0.00 H new ATOM 781 N LEU A 376 -12.578 15.302 8.819 1.00 0.00 N ATOM 782 CA LEU A 376 -11.822 16.215 7.953 1.00 0.00 C ATOM 783 C LEU A 376 -11.774 17.624 8.549 1.00 0.00 C ATOM 784 O LEU A 376 -11.608 18.617 7.835 1.00 0.00 O ATOM 785 CB LEU A 376 -12.383 16.227 6.521 1.00 0.00 C ATOM 786 CG LEU A 376 -12.024 15.016 5.656 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.661 15.136 4.282 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.512 14.874 5.531 1.00 0.00 C ATOM 0 H LEU A 376 -12.040 14.497 9.140 1.00 0.00 H new ATOM 0 HA LEU A 376 -10.798 15.845 7.895 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.469 16.301 6.577 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -12.028 17.127 6.019 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.414 14.121 6.141 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.395 14.267 3.681 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -13.745 15.187 4.387 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -12.301 16.040 3.792 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.278 14.008 4.913 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -10.099 15.771 5.070 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -10.076 14.741 6.521 1.00 0.00 H new