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= 0.42 USER MOD Set 1.2: A 375 CYS SG : rot -50:sc= 0.4 USER MOD Set 2.1: A 344 CYS SG : rot 61:sc= -0.924! USER MOD Set 2.2: A 346 LYS NZ :NH3+ -153:sc= 1.38 (180deg=-0.104) USER MOD Set 2.3: A 347 CYS SG : rot -41:sc= 1.12 USER MOD Set 2.4: A 362 CYS SG : rot 130:sc= -2.67! USER MOD Set 2.5: A 364 ASN : amide:sc= 1.9 K(o=2.7,f=-7!) USER MOD Set 2.6: A 366 ASN : amide:sc= 0.769 K(o=2.7,f=1) USER MOD Set 2.7: A 367 CYS SG : rot -164:sc= 1.14 USER MOD Single : A 341 THR OG1 : rot -7:sc= 0.748 USER MOD Single : A 342 LYS NZ :NH3+ -174:sc= 1.26 (180deg=1.23) USER MOD Single : A 348 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 350 THR OG1 : rot 180:sc= 0 USER MOD Single : A 353 LYS NZ :NH3+ -164:sc= -0.273 (180deg=-0.843) USER MOD Single : A 360 MET CE :methyl -116:sc= -1.58 (180deg=-6.66!) USER MOD Single : A 365 GLN :FLIP amide:sc= -0.566 F(o=-3.1,f=-0.57) USER MOD Single : A 368 LYS NZ :NH3+ 148:sc= -0.725! (180deg=-3.41!) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.634 6.776 -0.278 1.00 0.00 N ATOM 255 CA THR A 341 -8.735 7.874 0.014 1.00 0.00 C ATOM 256 C THR A 341 -9.487 9.202 -0.090 1.00 0.00 C ATOM 257 O THR A 341 -10.575 9.250 -0.645 1.00 0.00 O ATOM 258 CB THR A 341 -7.536 7.881 -0.955 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.489 6.644 -1.677 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.241 8.048 -0.188 1.00 0.00 C ATOM 0 HA THR A 341 -8.357 7.744 1.028 1.00 0.00 H new ATOM 0 HB THR A 341 -7.657 8.713 -1.648 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.160 6.028 -1.315 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.403 8.051 -0.885 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.261 8.990 0.359 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.125 7.223 0.515 1.00 0.00 H new ATOM 268 N LYS A 342 -8.919 10.268 0.460 1.00 0.00 N ATOM 269 CA LYS A 342 -9.553 11.591 0.405 1.00 0.00 C ATOM 270 C LYS A 342 -8.501 12.669 0.206 1.00 0.00 C ATOM 271 O LYS A 342 -7.314 12.365 0.064 1.00 0.00 O ATOM 272 CB LYS A 342 -10.403 11.879 1.670 1.00 0.00 C ATOM 273 CG LYS A 342 -11.567 10.906 1.857 1.00 0.00 C ATOM 274 CD LYS A 342 -12.623 11.417 2.838 1.00 0.00 C ATOM 275 CE LYS A 342 -12.085 11.562 4.254 1.00 0.00 C ATOM 276 NZ LYS A 342 -13.185 11.694 5.246 1.00 0.00 N1+ ATOM 0 H LYS A 342 -8.024 10.249 0.949 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.233 11.598 -0.447 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.759 11.836 2.548 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.795 12.895 1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -12.036 10.720 0.891 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -11.181 9.951 2.213 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -12.996 12.382 2.494 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.470 10.731 2.844 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.473 10.695 4.502 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.437 12.437 4.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.784 11.892 6.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.813 12.474 4.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.728 10.808 5.282 1.00 0.00 H new ATOM 290 N GLU A 343 -8.925 13.921 0.193 1.00 0.00 N ATOM 291 CA GLU A 343 -8.007 15.027 -0.037 1.00 0.00 C ATOM 292 C GLU A 343 -8.022 16.014 1.117 1.00 0.00 C ATOM 293 O GLU A 343 -8.955 16.028 1.931 1.00 0.00 O ATOM 294 CB GLU A 343 -8.371 15.754 -1.327 1.00 0.00 C ATOM 295 CG GLU A 343 -8.401 14.861 -2.550 1.00 0.00 C ATOM 296 CD GLU A 343 -8.904 15.585 -3.775 1.00 0.00 C ATOM 297 OE1 GLU A 343 -10.119 15.870 -3.850 1.00 0.00 O ATOM 298 OE2 GLU A 343 -8.090 15.874 -4.673 1.00 0.00 O1- ATOM 0 H GLU A 343 -9.896 14.198 0.338 1.00 0.00 H new ATOM 0 HA GLU A 343 -7.004 14.608 -0.119 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.349 16.220 -1.206 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.654 16.558 -1.494 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.399 14.478 -2.743 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -9.039 13.999 -2.352 1.00 0.00 H new ATOM 305 N CYS A 344 -6.982 16.837 1.178 1.00 0.00 N ATOM 306 CA CYS A 344 -6.861 17.869 2.190 1.00 0.00 C ATOM 307 C CYS A 344 -7.951 18.909 2.005 1.00 0.00 C ATOM 308 O CYS A 344 -8.092 19.474 0.925 1.00 0.00 O ATOM 309 CB CYS A 344 -5.483 18.531 2.086 1.00 0.00 C ATOM 310 SG CYS A 344 -5.200 19.920 3.237 1.00 0.00 S ATOM 0 H CYS A 344 -6.200 16.804 0.524 1.00 0.00 H new ATOM 0 HA CYS A 344 -6.970 17.418 3.176 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.719 17.773 2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.347 18.891 1.066 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.304 19.497 4.462 1.00 0.00 H new ATOM 315 N PRO A 345 -8.724 19.189 3.055 1.00 0.00 N ATOM 316 CA PRO A 345 -9.800 20.172 2.995 1.00 0.00 C ATOM 317 C PRO A 345 -9.272 21.607 2.999 1.00 0.00 C ATOM 318 O PRO A 345 -10.041 22.566 3.083 1.00 0.00 O ATOM 319 CB PRO A 345 -10.605 19.893 4.268 1.00 0.00 C ATOM 320 CG PRO A 345 -9.620 19.302 5.219 1.00 0.00 C ATOM 321 CD PRO A 345 -8.611 18.560 4.383 1.00 0.00 C ATOM 0 HA PRO A 345 -10.384 20.086 2.079 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -11.042 20.808 4.668 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.428 19.206 4.073 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -9.137 20.080 5.810 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -10.113 18.629 5.920 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.604 18.660 4.789 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.833 17.494 4.341 1.00 0.00 H new ATOM 329 N LYS A 346 -7.963 21.743 2.900 1.00 0.00 N ATOM 330 CA LYS A 346 -7.332 23.032 2.904 1.00 0.00 C ATOM 331 C LYS A 346 -6.744 23.377 1.532 1.00 0.00 C ATOM 332 O LYS A 346 -7.083 24.405 0.949 1.00 0.00 O ATOM 333 CB LYS A 346 -6.269 23.078 4.004 1.00 0.00 C ATOM 334 CG LYS A 346 -5.217 24.135 3.801 1.00 0.00 C ATOM 335 CD LYS A 346 -4.609 24.569 5.117 1.00 0.00 C ATOM 336 CE LYS A 346 -3.595 25.678 4.918 1.00 0.00 C ATOM 337 NZ LYS A 346 -2.416 25.221 4.142 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.316 20.959 2.815 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.086 23.791 3.116 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -6.760 23.249 4.962 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -5.783 22.104 4.065 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.435 23.751 3.146 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.657 24.997 3.300 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -5.397 24.910 5.789 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -4.129 23.716 5.597 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -4.068 26.513 4.401 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -3.268 26.049 5.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -1.587 25.794 4.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -2.226 24.221 4.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -2.607 25.327 3.125 1.00 0.00 H new ATOM 351 N CYS A 347 -5.886 22.512 1.007 1.00 0.00 N ATOM 352 CA CYS A 347 -5.243 22.786 -0.276 1.00 0.00 C ATOM 353 C CYS A 347 -5.693 21.815 -1.366 1.00 0.00 C ATOM 354 O CYS A 347 -5.287 21.942 -2.525 1.00 0.00 O ATOM 355 CB CYS A 347 -3.728 22.754 -0.121 1.00 0.00 C ATOM 356 SG CYS A 347 -3.081 21.201 0.550 1.00 0.00 S ATOM 0 H CYS A 347 -5.621 21.627 1.440 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.550 23.783 -0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.271 22.934 -1.094 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.424 23.573 0.531 1.00 0.00 H new ATOM 0 HG CYS A 347 -3.861 20.781 1.502 1.00 0.00 H new ATOM 361 N HIS A 348 -6.527 20.855 -0.981 1.00 0.00 N ATOM 362 CA HIS A 348 -7.061 19.849 -1.892 1.00 0.00 C ATOM 363 C HIS A 348 -5.959 19.039 -2.533 1.00 0.00 C ATOM 364 O HIS A 348 -5.686 19.155 -3.732 1.00 0.00 O ATOM 365 CB HIS A 348 -7.978 20.457 -2.961 1.00 0.00 C ATOM 366 CG HIS A 348 -9.236 21.055 -2.410 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.440 20.402 -2.509 1.00 0.00 N ATOM 368 CD2 HIS A 348 -9.422 22.236 -1.775 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.326 21.196 -1.935 1.00 0.00 C ATOM 370 NE2 HIS A 348 -10.757 22.319 -1.477 1.00 0.00 N ATOM 0 H HIS A 348 -6.854 20.752 -0.020 1.00 0.00 H new ATOM 0 HA HIS A 348 -7.669 19.178 -1.286 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -7.428 21.226 -3.503 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.240 19.684 -3.683 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -8.664 22.971 -1.547 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.378 20.968 -1.846 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -11.227 23.088 -0.999 1.00 0.00 H new ATOM 378 N VAL A 349 -5.308 18.242 -1.729 1.00 0.00 N ATOM 379 CA VAL A 349 -4.265 17.372 -2.201 1.00 0.00 C ATOM 380 C VAL A 349 -4.560 15.949 -1.756 1.00 0.00 C ATOM 381 O VAL A 349 -5.000 15.728 -0.626 1.00 0.00 O ATOM 382 CB VAL A 349 -2.864 17.833 -1.703 1.00 0.00 C ATOM 383 CG1 VAL A 349 -2.805 17.881 -0.197 1.00 0.00 C ATOM 384 CG2 VAL A 349 -1.755 16.952 -2.256 1.00 0.00 C ATOM 0 H VAL A 349 -5.486 18.178 -0.727 1.00 0.00 H new ATOM 0 HA VAL A 349 -4.242 17.413 -3.290 1.00 0.00 H new ATOM 0 HB VAL A 349 -2.707 18.843 -2.080 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -1.814 18.206 0.118 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.552 18.582 0.174 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -3.006 16.889 0.207 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -0.792 17.304 -1.887 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -1.913 15.923 -1.933 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -1.764 16.996 -3.345 1.00 0.00 H new ATOM 394 N THR A 350 -4.360 14.999 -2.649 1.00 0.00 N ATOM 395 CA THR A 350 -4.644 13.609 -2.361 1.00 0.00 C ATOM 396 C THR A 350 -3.757 13.089 -1.229 1.00 0.00 C ATOM 397 O THR A 350 -2.539 12.955 -1.383 1.00 0.00 O ATOM 398 CB THR A 350 -4.453 12.739 -3.614 1.00 0.00 C ATOM 399 OG1 THR A 350 -5.044 13.398 -4.752 1.00 0.00 O ATOM 400 CG2 THR A 350 -5.113 11.384 -3.426 1.00 0.00 C ATOM 0 H THR A 350 -3.999 15.168 -3.588 1.00 0.00 H new ATOM 0 HA THR A 350 -5.685 13.546 -2.044 1.00 0.00 H new ATOM 0 HB THR A 350 -3.385 12.595 -3.779 1.00 0.00 H new ATOM 0 HG1 THR A 350 -4.921 12.844 -5.551 1.00 0.00 H new ATOM 0 HG21 THR A 350 -4.968 10.781 -4.322 1.00 0.00 H new ATOM 0 HG22 THR A 350 -4.665 10.877 -2.571 1.00 0.00 H new ATOM 0 HG23 THR A 350 -6.180 11.520 -3.249 1.00 0.00 H new ATOM 408 N ILE A 351 -4.372 12.816 -0.097 1.00 0.00 N ATOM 409 CA ILE A 351 -3.658 12.317 1.059 1.00 0.00 C ATOM 410 C ILE A 351 -3.839 10.811 1.149 1.00 0.00 C ATOM 411 O ILE A 351 -4.208 10.183 0.166 1.00 0.00 O ATOM 412 CB ILE A 351 -4.162 12.990 2.366 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.619 12.625 2.627 1.00 0.00 C ATOM 414 CG2 ILE A 351 -3.993 14.505 2.300 1.00 0.00 C ATOM 415 CD1 ILE A 351 -6.249 13.420 3.740 1.00 0.00 C ATOM 0 H ILE A 351 -5.375 12.933 0.047 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.601 12.558 0.944 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.558 12.618 3.194 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.193 12.778 1.713 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.681 11.564 2.869 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.353 14.952 3.227 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -2.939 14.748 2.166 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.566 14.899 1.461 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -7.285 13.107 3.869 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.700 13.248 4.666 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -6.219 14.481 3.492 1.00 0.00 H new ATOM 427 N GLU A 352 -3.575 10.236 2.311 1.00 0.00 N ATOM 428 CA GLU A 352 -3.752 8.805 2.501 1.00 0.00 C ATOM 429 C GLU A 352 -3.796 8.461 3.981 1.00 0.00 C ATOM 430 O GLU A 352 -2.878 8.791 4.735 1.00 0.00 O ATOM 431 CB GLU A 352 -2.647 8.025 1.807 1.00 0.00 C ATOM 432 CG GLU A 352 -2.949 6.548 1.678 1.00 0.00 C ATOM 433 CD GLU A 352 -1.839 5.796 0.991 1.00 0.00 C ATOM 434 OE1 GLU A 352 -0.855 5.431 1.664 1.00 0.00 O1- ATOM 435 OE2 GLU A 352 -1.933 5.573 -0.236 1.00 0.00 O ATOM 0 H GLU A 352 -3.239 10.736 3.134 1.00 0.00 H new ATOM 0 HA GLU A 352 -4.704 8.521 2.052 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -2.484 8.444 0.814 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -1.718 8.152 2.363 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -3.113 6.125 2.669 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -3.875 6.416 1.118 1.00 0.00 H new ATOM 442 N LYS A 353 -4.869 7.808 4.387 1.00 0.00 N ATOM 443 CA LYS A 353 -5.091 7.454 5.779 1.00 0.00 C ATOM 444 C LYS A 353 -4.195 6.300 6.221 1.00 0.00 C ATOM 445 O LYS A 353 -3.918 5.380 5.450 1.00 0.00 O ATOM 446 CB LYS A 353 -6.562 7.083 5.979 1.00 0.00 C ATOM 447 CG LYS A 353 -6.931 6.664 7.391 1.00 0.00 C ATOM 448 CD LYS A 353 -6.920 7.830 8.365 1.00 0.00 C ATOM 449 CE LYS A 353 -7.457 7.401 9.727 1.00 0.00 C ATOM 450 NZ LYS A 353 -8.705 6.584 9.611 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.614 7.507 3.759 1.00 0.00 H new ATOM 0 HA LYS A 353 -4.838 8.318 6.394 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -7.178 7.937 5.697 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -6.812 6.270 5.298 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -7.922 6.209 7.385 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -6.232 5.901 7.735 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -5.904 8.211 8.473 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -7.526 8.646 7.970 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -6.695 6.824 10.251 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -7.659 8.286 10.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -9.181 6.544 10.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -9.341 7.019 8.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -8.462 5.620 9.304 1.00 0.00 H new ATOM 532 N MET A 360 -4.449 12.657 11.052 1.00 0.00 N ATOM 533 CA MET A 360 -4.126 12.744 9.650 1.00 0.00 C ATOM 534 C MET A 360 -3.544 14.113 9.299 1.00 0.00 C ATOM 535 O MET A 360 -4.126 15.151 9.608 1.00 0.00 O ATOM 536 CB MET A 360 -5.378 12.426 8.805 1.00 0.00 C ATOM 537 CG MET A 360 -5.441 13.141 7.465 1.00 0.00 C ATOM 538 SD MET A 360 -4.156 12.608 6.327 1.00 0.00 S ATOM 539 CE MET A 360 -4.642 10.917 6.064 1.00 0.00 C ATOM 0 HA MET A 360 -3.358 12.005 9.420 1.00 0.00 H new ATOM 0 HB2 MET A 360 -5.417 11.351 8.630 1.00 0.00 H new ATOM 0 HB3 MET A 360 -6.265 12.687 9.382 1.00 0.00 H new ATOM 0 HG2 MET A 360 -6.417 12.966 7.011 1.00 0.00 H new ATOM 0 HG3 MET A 360 -5.353 14.215 7.628 1.00 0.00 H new ATOM 0 HE1 MET A 360 -3.868 10.252 6.447 1.00 0.00 H new ATOM 0 HE2 MET A 360 -5.578 10.722 6.587 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.778 10.739 4.997 1.00 0.00 H new ATOM 549 N VAL A 361 -2.391 14.105 8.669 1.00 0.00 N ATOM 550 CA VAL A 361 -1.742 15.332 8.264 1.00 0.00 C ATOM 551 C VAL A 361 -1.514 15.361 6.750 1.00 0.00 C ATOM 552 O VAL A 361 -1.212 14.337 6.131 1.00 0.00 O ATOM 553 CB VAL A 361 -0.410 15.560 9.033 1.00 0.00 C ATOM 554 CG1 VAL A 361 0.502 14.362 8.928 1.00 0.00 C ATOM 555 CG2 VAL A 361 0.302 16.817 8.551 1.00 0.00 C ATOM 0 H VAL A 361 -1.880 13.257 8.425 1.00 0.00 H new ATOM 0 HA VAL A 361 -2.411 16.153 8.521 1.00 0.00 H new ATOM 0 HB VAL A 361 -0.667 15.697 10.083 1.00 0.00 H new ATOM 0 HG11 VAL A 361 1.423 14.557 9.477 1.00 0.00 H new ATOM 0 HG12 VAL A 361 0.005 13.489 9.351 1.00 0.00 H new ATOM 0 HG13 VAL A 361 0.737 14.174 7.880 1.00 0.00 H new ATOM 0 HG21 VAL A 361 1.229 16.947 9.109 1.00 0.00 H new ATOM 0 HG22 VAL A 361 0.528 16.723 7.489 1.00 0.00 H new ATOM 0 HG23 VAL A 361 -0.341 17.683 8.709 1.00 0.00 H new ATOM 565 N CYS A 362 -1.689 16.539 6.181 1.00 0.00 N ATOM 566 CA CYS A 362 -1.551 16.782 4.756 1.00 0.00 C ATOM 567 C CYS A 362 -0.187 16.334 4.212 1.00 0.00 C ATOM 568 O CYS A 362 0.782 16.152 4.959 1.00 0.00 O ATOM 569 CB CYS A 362 -1.762 18.272 4.490 1.00 0.00 C ATOM 570 SG CYS A 362 -1.689 18.758 2.746 1.00 0.00 S ATOM 0 H CYS A 362 -1.937 17.375 6.710 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.304 16.190 4.236 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.732 18.563 4.892 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -1.007 18.834 5.040 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.737 19.468 2.449 1.00 0.00 H new ATOM 575 N ARG A 363 -0.129 16.184 2.901 1.00 0.00 N ATOM 576 CA ARG A 363 1.078 15.745 2.211 1.00 0.00 C ATOM 577 C ARG A 363 1.791 16.948 1.646 1.00 0.00 C ATOM 578 O ARG A 363 3.023 16.991 1.584 1.00 0.00 O ATOM 579 CB ARG A 363 0.714 14.821 1.048 1.00 0.00 C ATOM 580 CG ARG A 363 -0.572 14.049 1.255 1.00 0.00 C ATOM 581 CD ARG A 363 -0.448 13.032 2.373 1.00 0.00 C ATOM 582 NE ARG A 363 0.350 11.883 1.955 1.00 0.00 N ATOM 583 CZ ARG A 363 0.592 10.817 2.705 1.00 0.00 C ATOM 584 NH1 ARG A 363 0.123 10.751 3.940 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 1.306 9.814 2.218 1.00 0.00 N ATOM 0 H ARG A 363 -0.918 16.363 2.280 1.00 0.00 H new ATOM 0 HA ARG A 363 1.714 15.215 2.920 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.627 15.415 0.139 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.529 14.114 0.890 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.380 14.744 1.485 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.843 13.540 0.330 1.00 0.00 H new ATOM 0 HD2 ARG A 363 0.011 13.499 3.244 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -1.440 12.698 2.676 1.00 0.00 H new ATOM 0 HE ARG A 363 0.751 11.902 1.017 1.00 0.00 H new ATOM 0 HH11 ARG A 363 -0.427 11.522 4.319 1.00 0.00 H new ATOM 0 HH12 ARG A 363 0.311 9.929 4.514 1.00 0.00 H new ATOM 0 HH21 ARG A 363 1.670 9.862 1.266 1.00 0.00 H new ATOM 0 HH22 ARG A 363 1.493 8.994 2.795 1.00 0.00 H new ATOM 599 N ASN A 364 0.996 17.927 1.242 1.00 0.00 N ATOM 600 CA ASN A 364 1.489 19.135 0.621 1.00 0.00 C ATOM 601 C ASN A 364 2.473 19.850 1.527 1.00 0.00 C ATOM 602 O ASN A 364 2.145 20.241 2.641 1.00 0.00 O ATOM 603 CB ASN A 364 0.306 20.038 0.244 1.00 0.00 C ATOM 604 CG ASN A 364 0.708 21.398 -0.292 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.821 21.593 -0.785 1.00 0.00 O ATOM 606 ND2 ASN A 364 -0.214 22.336 -0.228 1.00 0.00 N ATOM 0 H ASN A 364 -0.019 17.900 1.340 1.00 0.00 H new ATOM 0 HA ASN A 364 2.028 18.874 -0.290 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.300 19.529 -0.505 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.324 20.178 1.122 1.00 0.00 H new ATOM 0 HD21 ASN A 364 -0.020 23.268 -0.595 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -1.122 22.131 0.189 1.00 0.00 H new ATOM 613 N GLN A 365 3.686 20.009 1.027 1.00 0.00 N ATOM 614 CA GLN A 365 4.771 20.649 1.768 1.00 0.00 C ATOM 615 C GLN A 365 4.538 22.145 1.912 1.00 0.00 C ATOM 616 O GLN A 365 5.272 22.833 2.615 1.00 0.00 O ATOM 617 CB GLN A 365 6.118 20.391 1.090 1.00 0.00 C ATOM 618 CG GLN A 365 6.061 20.392 -0.431 1.00 0.00 C ATOM 619 CD GLN A 365 5.912 18.988 -1.021 1.00 0.00 C ATOM 620 OE1 GLN A 365 5.322 18.073 -0.264 1.00 0.00 O flip ATOM 621 NE2 GLN A 365 6.346 18.729 -2.139 1.00 0.00 N flip ATOM 0 H GLN A 365 3.952 19.698 0.093 1.00 0.00 H new ATOM 0 HA GLN A 365 4.789 20.209 2.765 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.828 21.151 1.416 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.504 19.429 1.427 1.00 0.00 H new ATOM 0 HG2 GLN A 365 5.224 21.009 -0.758 1.00 0.00 H new ATOM 0 HG3 GLN A 365 6.968 20.851 -0.823 1.00 0.00 H new ATOM 0 HE21 GLN A 365 6.794 19.458 -2.694 1.00 0.00 H new ATOM 0 HE22 GLN A 365 6.259 17.784 -2.514 1.00 0.00 H new ATOM 630 N ASN A 366 3.529 22.637 1.231 1.00 0.00 N ATOM 631 CA ASN A 366 3.142 24.037 1.312 1.00 0.00 C ATOM 632 C ASN A 366 1.946 24.175 2.243 1.00 0.00 C ATOM 633 O ASN A 366 1.362 25.251 2.371 1.00 0.00 O ATOM 634 CB ASN A 366 2.762 24.567 -0.076 1.00 0.00 C ATOM 635 CG ASN A 366 3.873 24.439 -1.091 1.00 0.00 C ATOM 636 OD1 ASN A 366 4.712 25.325 -1.227 1.00 0.00 O ATOM 637 ND2 ASN A 366 3.873 23.345 -1.828 1.00 0.00 N ATOM 0 H ASN A 366 2.949 22.081 0.603 1.00 0.00 H new ATOM 0 HA ASN A 366 3.984 24.614 1.695 1.00 0.00 H new ATOM 0 HB2 ASN A 366 1.887 24.026 -0.436 1.00 0.00 H new ATOM 0 HB3 ASN A 366 2.476 25.615 0.009 1.00 0.00 H new ATOM 0 HD21 ASN A 366 4.588 23.212 -2.543 1.00 0.00 H new ATOM 0 HD22 ASN A 366 3.158 22.632 -1.683 1.00 0.00 H new ATOM 644 N CYS A 367 1.596 23.073 2.899 1.00 0.00 N ATOM 645 CA CYS A 367 0.429 23.020 3.763 1.00 0.00 C ATOM 646 C CYS A 367 0.759 22.302 5.064 1.00 0.00 C ATOM 647 O CYS A 367 1.001 22.941 6.089 1.00 0.00 O ATOM 648 CB CYS A 367 -0.705 22.294 3.039 1.00 0.00 C ATOM 649 SG CYS A 367 -2.266 22.176 3.968 1.00 0.00 S ATOM 0 H CYS A 367 2.114 22.196 2.845 1.00 0.00 H new ATOM 0 HA CYS A 367 0.118 24.037 4.002 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -0.899 22.806 2.096 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.371 21.286 2.792 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.027 21.273 3.425 1.00 0.00 H new ATOM 654 N LYS A 368 0.793 20.966 5.001 1.00 0.00 N ATOM 655 CA LYS A 368 1.094 20.119 6.164 1.00 0.00 C ATOM 656 C LYS A 368 0.057 20.309 7.271 1.00 0.00 C ATOM 657 O LYS A 368 0.360 20.135 8.459 1.00 0.00 O ATOM 658 CB LYS A 368 2.491 20.428 6.686 1.00 0.00 C ATOM 659 CG LYS A 368 3.575 20.253 5.645 1.00 0.00 C ATOM 660 CD LYS A 368 4.734 21.211 5.862 1.00 0.00 C ATOM 661 CE LYS A 368 4.353 22.659 5.534 1.00 0.00 C ATOM 662 NZ LYS A 368 3.639 23.350 6.645 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.613 20.441 4.145 1.00 0.00 H new ATOM 0 HA LYS A 368 1.055 19.077 5.846 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.514 21.453 7.055 1.00 0.00 H new ATOM 0 HB3 LYS A 368 2.705 19.779 7.535 1.00 0.00 H new ATOM 0 HG2 LYS A 368 3.943 19.227 5.674 1.00 0.00 H new ATOM 0 HG3 LYS A 368 3.154 20.413 4.653 1.00 0.00 H new ATOM 0 HD2 LYS A 368 5.066 21.150 6.899 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.576 20.908 5.240 1.00 0.00 H new ATOM 0 HE2 LYS A 368 5.256 23.218 5.289 1.00 0.00 H new ATOM 0 HE3 LYS A 368 3.722 22.668 4.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 3.875 24.363 6.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 2.613 23.232 6.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 3.931 22.938 7.554 1.00 0.00 H new ATOM 676 N ALA A 369 -1.160 20.651 6.877 1.00 0.00 N ATOM 677 CA ALA A 369 -2.242 20.849 7.820 1.00 0.00 C ATOM 678 C ALA A 369 -2.633 19.537 8.488 1.00 0.00 C ATOM 679 O ALA A 369 -2.749 18.507 7.829 1.00 0.00 O ATOM 680 CB ALA A 369 -3.447 21.469 7.125 1.00 0.00 C ATOM 0 H ALA A 369 -1.421 20.797 5.902 1.00 0.00 H new ATOM 0 HA ALA A 369 -1.894 21.533 8.594 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -4.251 21.611 7.848 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -3.166 22.433 6.701 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -3.788 20.807 6.329 1.00 0.00 H new ATOM 686 N GLU A 370 -2.814 19.576 9.790 1.00 0.00 N ATOM 687 CA GLU A 370 -3.210 18.400 10.543 1.00 0.00 C ATOM 688 C GLU A 370 -4.693 18.470 10.856 1.00 0.00 C ATOM 689 O GLU A 370 -5.156 19.402 11.523 1.00 0.00 O ATOM 690 CB GLU A 370 -2.394 18.292 11.826 1.00 0.00 C ATOM 691 CG GLU A 370 -0.906 18.128 11.584 1.00 0.00 C ATOM 692 CD GLU A 370 -0.086 18.413 12.809 1.00 0.00 C ATOM 693 OE1 GLU A 370 0.223 19.598 13.059 1.00 0.00 O ATOM 694 OE2 GLU A 370 0.258 17.458 13.530 1.00 0.00 O1- ATOM 0 H GLU A 370 -2.693 20.416 10.356 1.00 0.00 H new ATOM 0 HA GLU A 370 -3.018 17.510 9.943 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -2.560 19.185 12.429 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -2.755 17.443 12.407 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -0.707 17.111 11.247 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -0.597 18.797 10.781 1.00 0.00 H new ATOM 701 N PHE A 371 -5.435 17.496 10.374 1.00 0.00 N ATOM 702 CA PHE A 371 -6.876 17.485 10.540 1.00 0.00 C ATOM 703 C PHE A 371 -7.394 16.085 10.830 1.00 0.00 C ATOM 704 O PHE A 371 -6.697 15.090 10.618 1.00 0.00 O ATOM 705 CB PHE A 371 -7.563 18.055 9.281 1.00 0.00 C ATOM 706 CG PHE A 371 -7.057 17.481 7.984 1.00 0.00 C ATOM 707 CD1 PHE A 371 -7.635 16.347 7.439 1.00 0.00 C ATOM 708 CD2 PHE A 371 -6.001 18.079 7.313 1.00 0.00 C ATOM 709 CE1 PHE A 371 -7.168 15.822 6.251 1.00 0.00 C ATOM 710 CE2 PHE A 371 -5.531 17.556 6.127 1.00 0.00 C ATOM 711 CZ PHE A 371 -6.114 16.428 5.596 1.00 0.00 C ATOM 0 H PHE A 371 -5.063 16.697 9.861 1.00 0.00 H new ATOM 0 HA PHE A 371 -7.116 18.115 11.397 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.635 17.871 9.352 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -7.425 19.136 9.264 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -8.459 15.869 7.948 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -5.541 18.965 7.724 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -7.627 14.938 5.834 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -4.707 18.031 5.616 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.747 16.017 4.667 1.00 0.00 H new ATOM 721 N CYS A 372 -8.615 16.016 11.316 1.00 0.00 N ATOM 722 CA CYS A 372 -9.249 14.753 11.590 1.00 0.00 C ATOM 723 C CYS A 372 -9.773 14.185 10.295 1.00 0.00 C ATOM 724 O CYS A 372 -10.686 14.726 9.710 1.00 0.00 O ATOM 725 CB CYS A 372 -10.393 14.933 12.585 1.00 0.00 C ATOM 726 SG CYS A 372 -11.198 13.371 13.104 1.00 0.00 S ATOM 0 H CYS A 372 -9.190 16.831 11.530 1.00 0.00 H new ATOM 0 HA CYS A 372 -8.523 14.069 12.029 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -10.012 15.442 13.470 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -11.145 15.585 12.141 1.00 0.00 H new ATOM 0 HG CYS A 372 -12.151 13.634 13.948 1.00 0.00 H new ATOM 731 N TRP A 373 -9.180 13.109 9.853 1.00 0.00 N ATOM 732 CA TRP A 373 -9.564 12.460 8.604 1.00 0.00 C ATOM 733 C TRP A 373 -11.055 12.099 8.567 1.00 0.00 C ATOM 734 O TRP A 373 -11.700 12.191 7.516 1.00 0.00 O ATOM 735 CB TRP A 373 -8.716 11.201 8.412 1.00 0.00 C ATOM 736 CG TRP A 373 -9.298 10.199 7.462 1.00 0.00 C ATOM 737 CD1 TRP A 373 -10.244 9.263 7.751 1.00 0.00 C ATOM 738 CD2 TRP A 373 -8.967 10.021 6.089 1.00 0.00 C ATOM 739 NE1 TRP A 373 -10.516 8.511 6.642 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.746 8.954 5.608 1.00 0.00 C ATOM 741 CE3 TRP A 373 -8.090 10.655 5.219 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.671 8.510 4.298 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -8.017 10.213 3.918 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.801 9.152 3.471 1.00 0.00 C ATOM 0 H TRP A 373 -8.413 12.647 10.342 1.00 0.00 H new ATOM 0 HA TRP A 373 -9.387 13.165 7.792 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -7.730 11.494 8.052 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -8.573 10.723 9.381 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -10.711 9.134 8.716 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -11.186 7.743 6.596 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.478 11.478 5.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -10.278 7.688 3.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.339 10.698 3.231 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.717 8.831 2.443 1.00 0.00 H new ATOM 755 N VAL A 374 -11.583 11.699 9.707 1.00 0.00 N ATOM 756 CA VAL A 374 -12.954 11.210 9.802 1.00 0.00 C ATOM 757 C VAL A 374 -13.963 12.266 9.376 1.00 0.00 C ATOM 758 O VAL A 374 -14.701 12.084 8.401 1.00 0.00 O ATOM 759 CB VAL A 374 -13.269 10.747 11.238 1.00 0.00 C ATOM 760 CG1 VAL A 374 -14.612 10.032 11.303 1.00 0.00 C ATOM 761 CG2 VAL A 374 -12.159 9.857 11.753 1.00 0.00 C ATOM 0 H VAL A 374 -11.079 11.702 10.594 1.00 0.00 H new ATOM 0 HA VAL A 374 -13.038 10.363 9.121 1.00 0.00 H new ATOM 0 HB VAL A 374 -13.334 11.628 11.876 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -14.807 9.717 12.328 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -15.401 10.709 10.975 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -14.591 9.158 10.653 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -12.392 9.536 12.768 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -12.065 8.983 11.108 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -11.220 10.410 11.754 1.00 0.00 H new ATOM 771 N CYS A 375 -13.980 13.373 10.088 1.00 0.00 N ATOM 772 CA CYS A 375 -14.912 14.440 9.803 1.00 0.00 C ATOM 773 C CYS A 375 -14.278 15.510 8.922 1.00 0.00 C ATOM 774 O CYS A 375 -14.930 16.492 8.566 1.00 0.00 O ATOM 775 CB CYS A 375 -15.413 15.050 11.116 1.00 0.00 C ATOM 776 SG CYS A 375 -14.091 15.454 12.302 1.00 0.00 S ATOM 0 H CYS A 375 -13.355 13.557 10.873 1.00 0.00 H new ATOM 0 HA CYS A 375 -15.757 14.023 9.255 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -15.974 15.957 10.892 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -16.107 14.353 11.586 1.00 0.00 H new ATOM 0 HG CYS A 375 -13.308 14.426 12.446 1.00 0.00 H new ATOM 781 N LEU A 376 -13.002 15.306 8.576 1.00 0.00 N ATOM 782 CA LEU A 376 -12.226 16.267 7.777 1.00 0.00 C ATOM 783 C LEU A 376 -12.209 17.645 8.428 1.00 0.00 C ATOM 784 O LEU A 376 -12.087 18.669 7.749 1.00 0.00 O ATOM 785 CB LEU A 376 -12.727 16.344 6.325 1.00 0.00 C ATOM 786 CG LEU A 376 -12.284 15.205 5.399 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.751 15.465 3.976 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.770 15.033 5.437 1.00 0.00 C ATOM 0 H LEU A 376 -12.477 14.472 8.840 1.00 0.00 H new ATOM 0 HA LEU A 376 -11.200 15.900 7.745 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.817 16.371 6.339 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -12.390 17.287 5.895 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.742 14.281 5.753 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.428 14.647 3.332 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -13.839 15.534 3.957 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -12.322 16.400 3.617 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.479 14.219 4.772 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -10.291 15.956 5.111 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -10.456 14.800 6.454 1.00 0.00 H new