USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 237 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 372 CYS SG : rot 180:sc= -1.04! USER MOD Set 1.2: A 375 CYS SG : rot -56:sc= 0.236 USER MOD Set 2.1: A 344 CYS SG : rot 65:sc= -0.498! USER MOD Set 2.2: A 347 CYS SG : rot -44:sc= 0.599 USER MOD Set 2.3: A 362 CYS SG : rot 123:sc= -2.65 USER MOD Set 2.4: A 364 ASN : amide:sc= 0.98 K(o=-1.3,f=-7.5!) USER MOD Set 2.5: A 366 ASN : amide:sc= 0.126 X(o=-1.3,f=-1.6) USER MOD Set 2.6: A 367 CYS SG : rot -167:sc= 0.124 USER MOD Single : A 341 THR OG1 : rot 11:sc= 0.858 USER MOD Single : A 342 LYS NZ :NH3+ 178:sc= 1.25 (180deg=1.13) USER MOD Single : A 346 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 348 HIS : no HD1:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 350 THR OG1 : rot -18:sc= 0.674 USER MOD Single : A 353 LYS NZ :NH3+ -163:sc= 0.132 (180deg=-0.278) USER MOD Single : A 360 MET CE :methyl -123:sc= -1.13 (180deg=-3.84!) USER MOD Single : A 365 GLN :FLIP amide:sc= -0.423 F(o=-3.4!,f=-0.42) USER MOD Single : A 368 LYS NZ :NH3+ 140:sc= -0.75! (180deg=-3.67!) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.652 6.726 -0.421 1.00 0.00 N ATOM 255 CA THR A 341 -8.789 7.779 0.043 1.00 0.00 C ATOM 256 C THR A 341 -9.508 9.105 -0.041 1.00 0.00 C ATOM 257 O THR A 341 -10.585 9.191 -0.621 1.00 0.00 O ATOM 258 CB THR A 341 -7.516 7.852 -0.815 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.488 6.757 -1.739 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.290 7.797 0.060 1.00 0.00 C ATOM 0 HA THR A 341 -8.516 7.566 1.076 1.00 0.00 H new ATOM 0 HB THR A 341 -7.521 8.794 -1.364 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.357 6.303 -1.735 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.396 7.850 -0.562 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.300 8.638 0.753 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.286 6.863 0.622 1.00 0.00 H new ATOM 268 N LYS A 342 -8.927 10.128 0.545 1.00 0.00 N ATOM 269 CA LYS A 342 -9.497 11.454 0.479 1.00 0.00 C ATOM 270 C LYS A 342 -8.400 12.476 0.288 1.00 0.00 C ATOM 271 O LYS A 342 -7.216 12.124 0.216 1.00 0.00 O ATOM 272 CB LYS A 342 -10.349 11.774 1.723 1.00 0.00 C ATOM 273 CG LYS A 342 -11.556 10.857 1.877 1.00 0.00 C ATOM 274 CD LYS A 342 -12.613 11.409 2.831 1.00 0.00 C ATOM 275 CE LYS A 342 -12.085 11.616 4.243 1.00 0.00 C ATOM 276 NZ LYS A 342 -13.192 11.763 5.220 1.00 0.00 N1+ ATOM 0 H LYS A 342 -8.057 10.066 1.074 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.168 11.494 -0.379 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.725 11.694 2.613 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.691 12.807 1.665 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -12.008 10.695 0.899 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -11.222 9.885 2.239 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -12.984 12.358 2.444 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.460 10.724 2.862 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.458 10.770 4.526 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.454 12.504 4.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.799 11.869 6.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.755 12.604 4.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.799 10.919 5.186 1.00 0.00 H new ATOM 290 N GLU A 343 -8.777 13.726 0.203 1.00 0.00 N ATOM 291 CA GLU A 343 -7.819 14.785 -0.022 1.00 0.00 C ATOM 292 C GLU A 343 -7.920 15.833 1.058 1.00 0.00 C ATOM 293 O GLU A 343 -8.893 15.871 1.816 1.00 0.00 O ATOM 294 CB GLU A 343 -8.032 15.436 -1.394 1.00 0.00 C ATOM 295 CG GLU A 343 -7.975 14.461 -2.557 1.00 0.00 C ATOM 296 CD GLU A 343 -7.804 15.148 -3.888 1.00 0.00 C ATOM 297 OE1 GLU A 343 -8.791 15.722 -4.403 1.00 0.00 O1- ATOM 298 OE2 GLU A 343 -6.678 15.111 -4.433 1.00 0.00 O ATOM 0 H GLU A 343 -9.744 14.039 0.286 1.00 0.00 H new ATOM 0 HA GLU A 343 -6.824 14.342 0.004 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.000 15.937 -1.400 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.274 16.205 -1.541 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.149 13.767 -2.403 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -8.890 13.869 -2.574 1.00 0.00 H new ATOM 305 N CYS A 344 -6.912 16.676 1.130 1.00 0.00 N ATOM 306 CA CYS A 344 -6.891 17.758 2.080 1.00 0.00 C ATOM 307 C CYS A 344 -8.017 18.732 1.780 1.00 0.00 C ATOM 308 O CYS A 344 -8.195 19.146 0.638 1.00 0.00 O ATOM 309 CB CYS A 344 -5.542 18.470 2.015 1.00 0.00 C ATOM 310 SG CYS A 344 -5.361 19.879 3.154 1.00 0.00 S ATOM 0 H CYS A 344 -6.088 16.627 0.531 1.00 0.00 H new ATOM 0 HA CYS A 344 -7.033 17.360 3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.755 17.746 2.228 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.383 18.823 0.996 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.411 19.454 4.382 1.00 0.00 H new ATOM 315 N PRO A 345 -8.797 19.098 2.786 1.00 0.00 N ATOM 316 CA PRO A 345 -9.885 20.050 2.623 1.00 0.00 C ATOM 317 C PRO A 345 -9.371 21.483 2.559 1.00 0.00 C ATOM 318 O PRO A 345 -10.147 22.438 2.433 1.00 0.00 O ATOM 319 CB PRO A 345 -10.729 19.834 3.878 1.00 0.00 C ATOM 320 CG PRO A 345 -9.764 19.352 4.909 1.00 0.00 C ATOM 321 CD PRO A 345 -8.689 18.600 4.171 1.00 0.00 C ATOM 0 HA PRO A 345 -10.439 19.900 1.696 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -11.214 20.758 4.192 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.518 19.103 3.703 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -9.340 20.189 5.465 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -10.261 18.707 5.634 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.703 18.797 4.591 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.848 17.523 4.222 1.00 0.00 H new ATOM 329 N LYS A 346 -8.062 21.627 2.636 1.00 0.00 N ATOM 330 CA LYS A 346 -7.438 22.913 2.615 1.00 0.00 C ATOM 331 C LYS A 346 -6.762 23.182 1.277 1.00 0.00 C ATOM 332 O LYS A 346 -7.092 24.152 0.593 1.00 0.00 O ATOM 333 CB LYS A 346 -6.453 23.021 3.785 1.00 0.00 C ATOM 334 CG LYS A 346 -5.408 24.109 3.630 1.00 0.00 C ATOM 335 CD LYS A 346 -4.801 24.520 4.975 1.00 0.00 C ATOM 336 CE LYS A 346 -5.861 25.003 5.965 1.00 0.00 C ATOM 337 NZ LYS A 346 -5.271 25.381 7.275 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.410 20.847 2.715 1.00 0.00 H new ATOM 0 HA LYS A 346 -8.203 23.681 2.734 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -7.015 23.203 4.701 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -5.947 22.063 3.907 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.617 23.759 2.967 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.860 24.980 3.155 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -4.265 23.673 5.404 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -4.069 25.312 4.814 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -6.386 25.860 5.544 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -6.602 24.217 6.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -6.025 25.702 7.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -4.792 24.557 7.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -4.583 26.149 7.137 1.00 0.00 H new ATOM 351 N CYS A 347 -5.841 22.319 0.890 1.00 0.00 N ATOM 352 CA CYS A 347 -5.110 22.522 -0.352 1.00 0.00 C ATOM 353 C CYS A 347 -5.527 21.525 -1.427 1.00 0.00 C ATOM 354 O CYS A 347 -5.133 21.656 -2.585 1.00 0.00 O ATOM 355 CB CYS A 347 -3.604 22.448 -0.106 1.00 0.00 C ATOM 356 SG CYS A 347 -3.023 20.859 0.548 1.00 0.00 S ATOM 0 H CYS A 347 -5.582 21.480 1.409 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.358 23.518 -0.718 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.086 22.652 -1.043 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.324 23.237 0.591 1.00 0.00 H new ATOM 0 HG CYS A 347 -3.824 20.458 1.490 1.00 0.00 H new ATOM 361 N HIS A 348 -6.325 20.540 -1.032 1.00 0.00 N ATOM 362 CA HIS A 348 -6.808 19.496 -1.932 1.00 0.00 C ATOM 363 C HIS A 348 -5.662 18.668 -2.484 1.00 0.00 C ATOM 364 O HIS A 348 -5.328 18.738 -3.670 1.00 0.00 O ATOM 365 CB HIS A 348 -7.670 20.055 -3.079 1.00 0.00 C ATOM 366 CG HIS A 348 -8.934 20.734 -2.631 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.168 20.170 -2.857 1.00 0.00 N ATOM 368 CD2 HIS A 348 -9.100 21.925 -2.006 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.050 21.026 -2.367 1.00 0.00 C ATOM 370 NE2 HIS A 348 -10.451 22.101 -1.843 1.00 0.00 N ATOM 0 H HIS A 348 -6.658 20.441 -0.073 1.00 0.00 H new ATOM 0 HA HIS A 348 -7.448 18.848 -1.333 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -7.074 20.765 -3.652 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -7.930 19.239 -3.753 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -8.320 22.604 -1.696 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.119 20.876 -2.388 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -10.911 22.899 -1.406 1.00 0.00 H new ATOM 378 N VAL A 349 -5.039 17.914 -1.613 1.00 0.00 N ATOM 379 CA VAL A 349 -3.968 17.029 -1.999 1.00 0.00 C ATOM 380 C VAL A 349 -4.305 15.612 -1.560 1.00 0.00 C ATOM 381 O VAL A 349 -4.807 15.406 -0.455 1.00 0.00 O ATOM 382 CB VAL A 349 -2.602 17.473 -1.396 1.00 0.00 C ATOM 383 CG1 VAL A 349 -2.665 17.524 0.109 1.00 0.00 C ATOM 384 CG2 VAL A 349 -1.473 16.565 -1.860 1.00 0.00 C ATOM 0 H VAL A 349 -5.260 17.896 -0.617 1.00 0.00 H new ATOM 0 HA VAL A 349 -3.868 17.067 -3.084 1.00 0.00 H new ATOM 0 HB VAL A 349 -2.393 18.479 -1.760 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -1.698 17.837 0.503 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.430 18.236 0.417 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -2.912 16.536 0.497 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -0.533 16.901 -1.422 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -1.676 15.542 -1.544 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -1.400 16.601 -2.947 1.00 0.00 H new ATOM 394 N THR A 350 -4.067 14.650 -2.428 1.00 0.00 N ATOM 395 CA THR A 350 -4.367 13.269 -2.133 1.00 0.00 C ATOM 396 C THR A 350 -3.532 12.760 -0.962 1.00 0.00 C ATOM 397 O THR A 350 -2.305 12.667 -1.046 1.00 0.00 O ATOM 398 CB THR A 350 -4.119 12.392 -3.362 1.00 0.00 C ATOM 399 OG1 THR A 350 -4.772 12.977 -4.501 1.00 0.00 O ATOM 400 CG2 THR A 350 -4.660 10.989 -3.139 1.00 0.00 C ATOM 0 H THR A 350 -3.663 14.805 -3.352 1.00 0.00 H new ATOM 0 HA THR A 350 -5.420 13.212 -1.857 1.00 0.00 H new ATOM 0 HB THR A 350 -3.045 12.329 -3.536 1.00 0.00 H new ATOM 0 HG1 THR A 350 -5.446 13.620 -4.197 1.00 0.00 H new ATOM 0 HG21 THR A 350 -4.473 10.382 -4.025 1.00 0.00 H new ATOM 0 HG22 THR A 350 -4.162 10.540 -2.280 1.00 0.00 H new ATOM 0 HG23 THR A 350 -5.733 11.038 -2.952 1.00 0.00 H new ATOM 408 N ILE A 351 -4.205 12.444 0.126 1.00 0.00 N ATOM 409 CA ILE A 351 -3.545 11.940 1.308 1.00 0.00 C ATOM 410 C ILE A 351 -3.788 10.440 1.411 1.00 0.00 C ATOM 411 O ILE A 351 -4.120 9.808 0.419 1.00 0.00 O ATOM 412 CB ILE A 351 -4.063 12.659 2.582 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.536 12.336 2.825 1.00 0.00 C ATOM 414 CG2 ILE A 351 -3.875 14.171 2.454 1.00 0.00 C ATOM 415 CD1 ILE A 351 -6.160 13.164 3.915 1.00 0.00 C ATOM 0 H ILE A 351 -5.218 12.529 0.213 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.475 12.134 1.229 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.484 12.301 3.433 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.091 12.490 1.900 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.631 11.281 3.082 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.243 14.661 3.355 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -2.816 14.396 2.325 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.431 14.535 1.590 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -7.206 12.881 4.033 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.630 12.992 4.852 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -6.097 14.220 3.651 1.00 0.00 H new ATOM 427 N GLU A 352 -3.606 9.875 2.595 1.00 0.00 N ATOM 428 CA GLU A 352 -3.853 8.452 2.810 1.00 0.00 C ATOM 429 C GLU A 352 -3.913 8.175 4.304 1.00 0.00 C ATOM 430 O GLU A 352 -2.997 8.532 5.052 1.00 0.00 O ATOM 431 CB GLU A 352 -2.771 7.608 2.126 1.00 0.00 C ATOM 432 CG GLU A 352 -3.255 6.253 1.617 1.00 0.00 C ATOM 433 CD GLU A 352 -3.497 5.239 2.708 1.00 0.00 C ATOM 434 OE1 GLU A 352 -2.510 4.635 3.196 1.00 0.00 O ATOM 435 OE2 GLU A 352 -4.670 5.017 3.063 1.00 0.00 O1- ATOM 0 H GLU A 352 -3.288 10.378 3.424 1.00 0.00 H new ATOM 0 HA GLU A 352 -4.809 8.175 2.365 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -2.363 8.173 1.288 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -1.954 7.447 2.830 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -4.179 6.396 1.056 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -2.518 5.853 0.921 1.00 0.00 H new ATOM 442 N LYS A 353 -4.999 7.563 4.731 1.00 0.00 N ATOM 443 CA LYS A 353 -5.255 7.310 6.147 1.00 0.00 C ATOM 444 C LYS A 353 -4.454 6.119 6.668 1.00 0.00 C ATOM 445 O LYS A 353 -4.270 5.131 5.980 1.00 0.00 O ATOM 446 CB LYS A 353 -6.751 7.078 6.380 1.00 0.00 C ATOM 447 CG LYS A 353 -7.139 6.885 7.841 1.00 0.00 C ATOM 448 CD LYS A 353 -7.016 8.173 8.648 1.00 0.00 C ATOM 449 CE LYS A 353 -7.462 7.961 10.087 1.00 0.00 C ATOM 450 NZ LYS A 353 -8.829 7.388 10.173 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.734 7.224 4.110 1.00 0.00 H new ATOM 0 HA LYS A 353 -4.933 8.192 6.701 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -7.305 7.927 5.979 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -7.062 6.199 5.815 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -8.165 6.520 7.897 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -6.504 6.119 8.285 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -5.983 8.519 8.631 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -7.621 8.954 8.187 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -6.759 7.296 10.589 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -7.435 8.913 10.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -9.203 7.525 11.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -9.449 7.865 9.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -8.793 6.371 9.957 1.00 0.00 H new ATOM 532 N MET A 360 -4.920 12.795 11.368 1.00 0.00 N ATOM 533 CA MET A 360 -4.525 12.881 9.977 1.00 0.00 C ATOM 534 C MET A 360 -3.914 14.242 9.660 1.00 0.00 C ATOM 535 O MET A 360 -4.510 15.287 9.920 1.00 0.00 O ATOM 536 CB MET A 360 -5.727 12.585 9.057 1.00 0.00 C ATOM 537 CG MET A 360 -5.591 13.145 7.646 1.00 0.00 C ATOM 538 SD MET A 360 -4.199 12.444 6.732 1.00 0.00 S ATOM 539 CE MET A 360 -4.784 10.785 6.443 1.00 0.00 C ATOM 0 HA MET A 360 -3.759 12.127 9.794 1.00 0.00 H new ATOM 0 HB2 MET A 360 -5.865 11.506 8.995 1.00 0.00 H new ATOM 0 HB3 MET A 360 -6.628 12.996 9.513 1.00 0.00 H new ATOM 0 HG2 MET A 360 -6.512 12.953 7.096 1.00 0.00 H new ATOM 0 HG3 MET A 360 -5.473 14.227 7.702 1.00 0.00 H new ATOM 0 HE1 MET A 360 -4.071 10.071 6.854 1.00 0.00 H new ATOM 0 HE2 MET A 360 -5.752 10.651 6.927 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.888 10.617 5.371 1.00 0.00 H new ATOM 549 N VAL A 361 -2.715 14.218 9.120 1.00 0.00 N ATOM 550 CA VAL A 361 -2.024 15.431 8.742 1.00 0.00 C ATOM 551 C VAL A 361 -1.787 15.449 7.235 1.00 0.00 C ATOM 552 O VAL A 361 -1.490 14.406 6.633 1.00 0.00 O ATOM 553 CB VAL A 361 -0.667 15.566 9.478 1.00 0.00 C ATOM 554 CG1 VAL A 361 -0.017 16.910 9.182 1.00 0.00 C ATOM 555 CG2 VAL A 361 -0.843 15.373 10.978 1.00 0.00 C ATOM 0 H VAL A 361 -2.194 13.362 8.931 1.00 0.00 H new ATOM 0 HA VAL A 361 -2.654 16.273 9.028 1.00 0.00 H new ATOM 0 HB VAL A 361 -0.006 14.782 9.108 1.00 0.00 H new ATOM 0 HG11 VAL A 361 0.934 16.979 9.711 1.00 0.00 H new ATOM 0 HG12 VAL A 361 0.157 17.002 8.110 1.00 0.00 H new ATOM 0 HG13 VAL A 361 -0.675 17.713 9.513 1.00 0.00 H new ATOM 0 HG21 VAL A 361 0.123 15.472 11.473 1.00 0.00 H new ATOM 0 HG22 VAL A 361 -1.528 16.128 11.364 1.00 0.00 H new ATOM 0 HG23 VAL A 361 -1.250 14.381 11.172 1.00 0.00 H new ATOM 565 N CYS A 362 -1.943 16.616 6.633 1.00 0.00 N ATOM 566 CA CYS A 362 -1.731 16.793 5.207 1.00 0.00 C ATOM 567 C CYS A 362 -0.324 16.355 4.803 1.00 0.00 C ATOM 568 O CYS A 362 0.617 16.424 5.597 1.00 0.00 O ATOM 569 CB CYS A 362 -1.950 18.252 4.832 1.00 0.00 C ATOM 570 SG CYS A 362 -1.823 18.596 3.059 1.00 0.00 S ATOM 0 H CYS A 362 -2.221 17.468 7.120 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.447 16.169 4.672 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.936 18.560 5.180 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -1.220 18.864 5.362 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.928 19.139 2.642 1.00 0.00 H new ATOM 575 N ARG A 363 -0.187 15.924 3.566 1.00 0.00 N ATOM 576 CA ARG A 363 1.096 15.452 3.056 1.00 0.00 C ATOM 577 C ARG A 363 1.793 16.574 2.325 1.00 0.00 C ATOM 578 O ARG A 363 3.013 16.568 2.164 1.00 0.00 O ATOM 579 CB ARG A 363 0.895 14.290 2.091 1.00 0.00 C ATOM 580 CG ARG A 363 -0.284 13.396 2.440 1.00 0.00 C ATOM 581 CD ARG A 363 -0.106 12.708 3.790 1.00 0.00 C ATOM 582 NE ARG A 363 1.038 11.790 3.798 1.00 0.00 N ATOM 583 CZ ARG A 363 1.771 11.500 4.885 1.00 0.00 C ATOM 584 NH1 ARG A 363 1.492 12.075 6.054 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 2.785 10.645 4.796 1.00 0.00 N ATOM 0 H ARG A 363 -0.948 15.889 2.888 1.00 0.00 H new ATOM 0 HA ARG A 363 1.700 15.118 3.900 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.753 14.686 1.086 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.802 13.686 2.071 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.197 13.991 2.455 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.408 12.641 1.663 1.00 0.00 H new ATOM 0 HD2 ARG A 363 0.030 13.462 4.565 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -1.013 12.157 4.037 1.00 0.00 H new ATOM 0 HE ARG A 363 1.294 11.342 2.918 1.00 0.00 H new ATOM 0 HH11 ARG A 363 0.720 12.738 6.125 1.00 0.00 H new ATOM 0 HH12 ARG A 363 2.051 11.853 6.878 1.00 0.00 H new ATOM 0 HH21 ARG A 363 3.007 10.208 3.901 1.00 0.00 H new ATOM 0 HH22 ARG A 363 3.341 10.426 5.622 1.00 0.00 H new ATOM 599 N ASN A 364 1.004 17.533 1.866 1.00 0.00 N ATOM 600 CA ASN A 364 1.528 18.668 1.139 1.00 0.00 C ATOM 601 C ASN A 364 2.457 19.479 2.020 1.00 0.00 C ATOM 602 O ASN A 364 2.048 20.017 3.041 1.00 0.00 O ATOM 603 CB ASN A 364 0.386 19.541 0.599 1.00 0.00 C ATOM 604 CG ASN A 364 0.865 20.799 -0.102 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.991 20.863 -0.605 1.00 0.00 O ATOM 606 ND2 ASN A 364 0.002 21.792 -0.161 1.00 0.00 N ATOM 0 H ASN A 364 -0.009 17.543 1.988 1.00 0.00 H new ATOM 0 HA ASN A 364 2.101 18.298 0.289 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.213 18.953 -0.096 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.268 19.821 1.425 1.00 0.00 H new ATOM 0 HD21 ASN A 364 0.253 22.659 -0.637 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -0.918 21.695 0.269 1.00 0.00 H new ATOM 613 N GLN A 365 3.713 19.551 1.614 1.00 0.00 N ATOM 614 CA GLN A 365 4.742 20.292 2.351 1.00 0.00 C ATOM 615 C GLN A 365 4.484 21.795 2.329 1.00 0.00 C ATOM 616 O GLN A 365 5.153 22.556 3.010 1.00 0.00 O ATOM 617 CB GLN A 365 6.141 19.984 1.802 1.00 0.00 C ATOM 618 CG GLN A 365 6.203 19.820 0.289 1.00 0.00 C ATOM 619 CD GLN A 365 6.108 18.365 -0.164 1.00 0.00 C ATOM 620 OE1 GLN A 365 5.463 17.525 0.632 1.00 0.00 O flip ATOM 621 NE2 GLN A 365 6.633 17.995 -1.215 1.00 0.00 N flip ATOM 0 H GLN A 365 4.056 19.100 0.766 1.00 0.00 H new ATOM 0 HA GLN A 365 4.693 19.961 3.388 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.818 20.786 2.096 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.508 19.070 2.269 1.00 0.00 H new ATOM 0 HG2 GLN A 365 5.391 20.389 -0.165 1.00 0.00 H new ATOM 0 HG3 GLN A 365 7.136 20.248 -0.078 1.00 0.00 H new ATOM 0 HE21 GLN A 365 7.122 18.668 -1.805 1.00 0.00 H new ATOM 0 HE22 GLN A 365 6.578 17.016 -1.495 1.00 0.00 H new ATOM 630 N ASN A 366 3.521 22.207 1.538 1.00 0.00 N ATOM 631 CA ASN A 366 3.125 23.607 1.466 1.00 0.00 C ATOM 632 C ASN A 366 1.841 23.820 2.255 1.00 0.00 C ATOM 633 O ASN A 366 1.189 24.858 2.145 1.00 0.00 O ATOM 634 CB ASN A 366 2.911 24.024 0.010 1.00 0.00 C ATOM 635 CG ASN A 366 4.168 23.928 -0.817 1.00 0.00 C ATOM 636 OD1 ASN A 366 4.953 24.870 -0.880 1.00 0.00 O ATOM 637 ND2 ASN A 366 4.361 22.799 -1.470 1.00 0.00 N ATOM 0 H ASN A 366 2.988 21.590 0.926 1.00 0.00 H new ATOM 0 HA ASN A 366 3.919 24.219 1.894 1.00 0.00 H new ATOM 0 HB2 ASN A 366 2.141 23.394 -0.434 1.00 0.00 H new ATOM 0 HB3 ASN A 366 2.540 25.049 -0.019 1.00 0.00 H new ATOM 0 HD21 ASN A 366 5.188 22.684 -2.056 1.00 0.00 H new ATOM 0 HD22 ASN A 366 3.683 22.041 -1.390 1.00 0.00 H new ATOM 644 N CYS A 367 1.493 22.828 3.057 1.00 0.00 N ATOM 645 CA CYS A 367 0.276 22.861 3.841 1.00 0.00 C ATOM 646 C CYS A 367 0.528 22.269 5.216 1.00 0.00 C ATOM 647 O CYS A 367 0.673 22.999 6.202 1.00 0.00 O ATOM 648 CB CYS A 367 -0.812 22.073 3.124 1.00 0.00 C ATOM 649 SG CYS A 367 -2.429 22.056 3.961 1.00 0.00 S ATOM 0 H CYS A 367 2.046 21.980 3.181 1.00 0.00 H new ATOM 0 HA CYS A 367 -0.048 23.895 3.959 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -0.942 22.488 2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.473 21.044 3.000 1.00 0.00 H new ATOM 0 HG CYS A 367 -3.190 21.153 3.417 1.00 0.00 H new ATOM 654 N LYS A 368 0.607 20.933 5.268 1.00 0.00 N ATOM 655 CA LYS A 368 0.860 20.196 6.509 1.00 0.00 C ATOM 656 C LYS A 368 -0.239 20.453 7.538 1.00 0.00 C ATOM 657 O LYS A 368 -0.013 20.347 8.746 1.00 0.00 O ATOM 658 CB LYS A 368 2.223 20.591 7.072 1.00 0.00 C ATOM 659 CG LYS A 368 3.359 20.361 6.095 1.00 0.00 C ATOM 660 CD LYS A 368 4.492 21.359 6.288 1.00 0.00 C ATOM 661 CE LYS A 368 4.102 22.774 5.846 1.00 0.00 C ATOM 662 NZ LYS A 368 3.319 23.517 6.879 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.497 20.334 4.450 1.00 0.00 H new ATOM 0 HA LYS A 368 0.859 19.129 6.285 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.202 21.644 7.354 1.00 0.00 H new ATOM 0 HB3 LYS A 368 2.413 20.021 7.982 1.00 0.00 H new ATOM 0 HG2 LYS A 368 3.743 19.349 6.219 1.00 0.00 H new ATOM 0 HG3 LYS A 368 2.980 20.436 5.076 1.00 0.00 H new ATOM 0 HD2 LYS A 368 4.783 21.376 7.338 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.363 21.031 5.721 1.00 0.00 H new ATOM 0 HE2 LYS A 368 5.006 23.336 5.610 1.00 0.00 H new ATOM 0 HE3 LYS A 368 3.516 22.713 4.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 3.633 24.508 6.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 2.307 23.481 6.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 3.471 23.080 7.810 1.00 0.00 H new ATOM 676 N ALA A 369 -1.426 20.776 7.047 1.00 0.00 N ATOM 677 CA ALA A 369 -2.559 21.055 7.905 1.00 0.00 C ATOM 678 C ALA A 369 -3.026 19.801 8.622 1.00 0.00 C ATOM 679 O ALA A 369 -3.137 18.733 8.025 1.00 0.00 O ATOM 680 CB ALA A 369 -3.699 21.654 7.094 1.00 0.00 C ATOM 0 H ALA A 369 -1.627 20.851 6.050 1.00 0.00 H new ATOM 0 HA ALA A 369 -2.242 21.776 8.658 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -4.544 21.859 7.751 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -3.367 22.583 6.630 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -4.004 20.950 6.320 1.00 0.00 H new ATOM 686 N GLU A 370 -3.278 19.935 9.903 1.00 0.00 N ATOM 687 CA GLU A 370 -3.764 18.833 10.702 1.00 0.00 C ATOM 688 C GLU A 370 -5.276 18.889 10.763 1.00 0.00 C ATOM 689 O GLU A 370 -5.848 19.869 11.242 1.00 0.00 O ATOM 690 CB GLU A 370 -3.182 18.911 12.105 1.00 0.00 C ATOM 691 CG GLU A 370 -1.668 18.971 12.125 1.00 0.00 C ATOM 692 CD GLU A 370 -1.122 19.254 13.497 1.00 0.00 C ATOM 693 OE1 GLU A 370 -1.138 20.430 13.913 1.00 0.00 O ATOM 694 OE2 GLU A 370 -0.665 18.308 14.162 1.00 0.00 O1- ATOM 0 H GLU A 370 -3.153 20.806 10.419 1.00 0.00 H new ATOM 0 HA GLU A 370 -3.455 17.891 10.248 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -3.580 19.793 12.607 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -3.512 18.043 12.676 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -1.265 18.024 11.765 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -1.329 19.744 11.436 1.00 0.00 H new ATOM 701 N PHE A 371 -5.926 17.862 10.274 1.00 0.00 N ATOM 702 CA PHE A 371 -7.372 17.848 10.253 1.00 0.00 C ATOM 703 C PHE A 371 -7.921 16.484 10.593 1.00 0.00 C ATOM 704 O PHE A 371 -7.274 15.459 10.365 1.00 0.00 O ATOM 705 CB PHE A 371 -7.910 18.324 8.890 1.00 0.00 C ATOM 706 CG PHE A 371 -7.325 17.609 7.706 1.00 0.00 C ATOM 707 CD1 PHE A 371 -7.910 16.453 7.219 1.00 0.00 C ATOM 708 CD2 PHE A 371 -6.194 18.098 7.078 1.00 0.00 C ATOM 709 CE1 PHE A 371 -7.374 15.798 6.130 1.00 0.00 C ATOM 710 CE2 PHE A 371 -5.654 17.449 5.990 1.00 0.00 C ATOM 711 CZ PHE A 371 -6.242 16.299 5.514 1.00 0.00 C ATOM 0 H PHE A 371 -5.483 17.029 9.887 1.00 0.00 H new ATOM 0 HA PHE A 371 -7.713 18.544 11.020 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.993 18.197 8.877 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -7.713 19.391 8.788 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -8.795 16.060 7.697 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -5.728 19.000 7.446 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -7.837 14.896 5.759 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -4.770 17.842 5.511 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.820 15.789 4.661 1.00 0.00 H new ATOM 721 N CYS A 372 -9.111 16.477 11.148 1.00 0.00 N ATOM 722 CA CYS A 372 -9.775 15.251 11.492 1.00 0.00 C ATOM 723 C CYS A 372 -10.228 14.571 10.227 1.00 0.00 C ATOM 724 O CYS A 372 -11.110 15.054 9.560 1.00 0.00 O ATOM 725 CB CYS A 372 -10.983 15.541 12.382 1.00 0.00 C ATOM 726 SG CYS A 372 -11.858 14.052 12.988 1.00 0.00 S ATOM 0 H CYS A 372 -9.640 17.320 11.371 1.00 0.00 H new ATOM 0 HA CYS A 372 -9.087 14.604 12.036 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -10.653 16.127 13.240 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -11.688 16.159 11.826 1.00 0.00 H new ATOM 0 HG CYS A 372 -12.862 14.411 13.732 1.00 0.00 H new ATOM 731 N TRP A 373 -9.600 13.471 9.887 1.00 0.00 N ATOM 732 CA TRP A 373 -9.978 12.710 8.701 1.00 0.00 C ATOM 733 C TRP A 373 -11.464 12.329 8.742 1.00 0.00 C ATOM 734 O TRP A 373 -12.128 12.262 7.702 1.00 0.00 O ATOM 735 CB TRP A 373 -9.105 11.447 8.598 1.00 0.00 C ATOM 736 CG TRP A 373 -9.653 10.378 7.691 1.00 0.00 C ATOM 737 CD1 TRP A 373 -10.644 9.489 7.991 1.00 0.00 C ATOM 738 CD2 TRP A 373 -9.234 10.072 6.358 1.00 0.00 C ATOM 739 NE1 TRP A 373 -10.866 8.654 6.933 1.00 0.00 N ATOM 740 CE2 TRP A 373 -10.015 8.988 5.916 1.00 0.00 C ATOM 741 CE3 TRP A 373 -8.279 10.608 5.495 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.868 8.429 4.650 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -8.135 10.051 4.239 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.925 8.974 3.829 1.00 0.00 C ATOM 0 H TRP A 373 -8.820 13.074 10.412 1.00 0.00 H new ATOM 0 HA TRP A 373 -9.816 13.333 7.821 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -8.115 11.734 8.243 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -8.977 11.028 9.596 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -11.176 9.451 8.930 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -11.555 7.903 6.906 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.665 11.441 5.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -10.477 7.596 4.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.398 10.456 3.561 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.786 8.564 2.840 1.00 0.00 H new ATOM 755 N VAL A 374 -11.967 12.103 9.946 1.00 0.00 N ATOM 756 CA VAL A 374 -13.339 11.655 10.153 1.00 0.00 C ATOM 757 C VAL A 374 -14.353 12.653 9.590 1.00 0.00 C ATOM 758 O VAL A 374 -15.160 12.309 8.724 1.00 0.00 O ATOM 759 CB VAL A 374 -13.621 11.427 11.656 1.00 0.00 C ATOM 760 CG1 VAL A 374 -14.999 10.817 11.870 1.00 0.00 C ATOM 761 CG2 VAL A 374 -12.539 10.551 12.274 1.00 0.00 C ATOM 0 H VAL A 374 -11.437 12.225 10.809 1.00 0.00 H new ATOM 0 HA VAL A 374 -13.450 10.713 9.617 1.00 0.00 H new ATOM 0 HB VAL A 374 -13.606 12.396 12.154 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -15.169 10.668 12.936 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -15.760 11.488 11.471 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -15.056 9.858 11.356 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -12.753 10.401 13.332 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -12.518 9.586 11.767 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -11.570 11.038 12.165 1.00 0.00 H new ATOM 771 N CYS A 375 -14.301 13.879 10.068 1.00 0.00 N ATOM 772 CA CYS A 375 -15.245 14.897 9.633 1.00 0.00 C ATOM 773 C CYS A 375 -14.616 15.837 8.621 1.00 0.00 C ATOM 774 O CYS A 375 -15.289 16.706 8.071 1.00 0.00 O ATOM 775 CB CYS A 375 -15.745 15.692 10.840 1.00 0.00 C ATOM 776 SG CYS A 375 -14.416 16.388 11.878 1.00 0.00 S ATOM 0 H CYS A 375 -13.619 14.198 10.756 1.00 0.00 H new ATOM 0 HA CYS A 375 -16.085 14.396 9.152 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -16.380 16.505 10.488 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -16.369 15.044 11.455 1.00 0.00 H new ATOM 0 HG CYS A 375 -13.627 15.433 12.271 1.00 0.00 H new ATOM 781 N LEU A 376 -13.320 15.651 8.377 1.00 0.00 N ATOM 782 CA LEU A 376 -12.543 16.531 7.494 1.00 0.00 C ATOM 783 C LEU A 376 -12.537 17.969 8.022 1.00 0.00 C ATOM 784 O LEU A 376 -12.278 18.926 7.276 1.00 0.00 O ATOM 785 CB LEU A 376 -13.051 16.468 6.042 1.00 0.00 C ATOM 786 CG LEU A 376 -12.592 15.260 5.229 1.00 0.00 C ATOM 787 CD1 LEU A 376 -13.268 15.255 3.869 1.00 0.00 C ATOM 788 CD2 LEU A 376 -11.076 15.265 5.069 1.00 0.00 C ATOM 0 H LEU A 376 -12.776 14.889 8.783 1.00 0.00 H new ATOM 0 HA LEU A 376 -11.514 16.171 7.491 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -14.141 16.479 6.058 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -12.731 17.373 5.525 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.877 14.354 5.765 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.932 14.389 3.299 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -14.349 15.206 4.000 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -13.009 16.166 3.330 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.769 14.396 4.487 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -10.768 16.175 4.554 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -10.606 15.228 6.052 1.00 0.00 H new