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= -1.48! USER MOD Set 1.2: A 375 CYS SG : rot -50:sc= 0.475 USER MOD Set 2.1: A 344 CYS SG : rot 64:sc= -0.196! USER MOD Set 2.2: A 347 CYS SG : rot -42:sc= 0.845 USER MOD Set 2.3: A 362 CYS SG : rot 130:sc= -2.22 USER MOD Set 2.4: A 364 ASN : amide:sc= 1.7 K(o=-0.14,f=-6.4!) USER MOD Set 2.5: A 366 ASN : amide:sc= 0.561 K(o=-0.14,f=-1.2) USER MOD Set 2.6: A 367 CYS SG : rot -166:sc= -0.833 USER MOD Single : A 341 THR OG1 : rot -5:sc= 0.822 USER MOD Single : A 342 LYS NZ :NH3+ -174:sc= 1.33 (180deg=1.19) USER MOD Single : A 346 LYS NZ :NH3+ -163:sc= -0.071 (180deg=-0.415) 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+ -152:sc= -0.198 (180deg=-0.894) USER MOD Single : A 360 MET CE :methyl -124:sc= -2.56! (180deg=-6.92!) USER MOD Single : A 365 GLN :FLIP amide:sc= -0.429 F(o=-3.6!,f=-0.43) USER MOD Single : A 368 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 254 N THR A 341 -9.669 6.679 -0.424 1.00 0.00 N ATOM 255 CA THR A 341 -8.845 7.790 -0.024 1.00 0.00 C ATOM 256 C THR A 341 -9.663 9.061 0.084 1.00 0.00 C ATOM 257 O THR A 341 -10.851 9.071 -0.225 1.00 0.00 O ATOM 258 CB THR A 341 -7.708 8.017 -1.035 1.00 0.00 C ATOM 259 OG1 THR A 341 -7.777 7.038 -2.087 1.00 0.00 O ATOM 260 CG2 THR A 341 -6.368 7.925 -0.350 1.00 0.00 C ATOM 0 HA THR A 341 -8.424 7.547 0.952 1.00 0.00 H new ATOM 0 HB THR A 341 -7.822 9.014 -1.461 1.00 0.00 H new ATOM 0 HG1 THR A 341 -8.480 6.387 -1.882 1.00 0.00 H new ATOM 0 HG21 THR A 341 -5.575 8.088 -1.079 1.00 0.00 H new ATOM 0 HG22 THR A 341 -6.305 8.684 0.430 1.00 0.00 H new ATOM 0 HG23 THR A 341 -6.254 6.937 0.095 1.00 0.00 H new ATOM 268 N LYS A 342 -9.029 10.122 0.555 1.00 0.00 N ATOM 269 CA LYS A 342 -9.655 11.426 0.639 1.00 0.00 C ATOM 270 C LYS A 342 -8.619 12.500 0.372 1.00 0.00 C ATOM 271 O LYS A 342 -7.450 12.192 0.122 1.00 0.00 O ATOM 272 CB LYS A 342 -10.353 11.653 2.002 1.00 0.00 C ATOM 273 CG LYS A 342 -11.512 10.696 2.250 1.00 0.00 C ATOM 274 CD LYS A 342 -12.416 11.136 3.396 1.00 0.00 C ATOM 275 CE LYS A 342 -11.702 11.110 4.735 1.00 0.00 C ATOM 276 NZ LYS A 342 -12.659 11.173 5.866 1.00 0.00 N1+ ATOM 0 H LYS A 342 -8.066 10.101 0.889 1.00 0.00 H new ATOM 0 HA LYS A 342 -10.435 11.479 -0.120 1.00 0.00 H new ATOM 0 HB2 LYS A 342 -9.620 11.541 2.801 1.00 0.00 H new ATOM 0 HB3 LYS A 342 -10.721 12.678 2.048 1.00 0.00 H new ATOM 0 HG2 LYS A 342 -12.105 10.610 1.340 1.00 0.00 H new ATOM 0 HG3 LYS A 342 -11.116 9.704 2.468 1.00 0.00 H new ATOM 0 HD2 LYS A 342 -12.781 12.144 3.201 1.00 0.00 H new ATOM 0 HD3 LYS A 342 -13.288 10.484 3.439 1.00 0.00 H new ATOM 0 HE2 LYS A 342 -11.106 10.201 4.812 1.00 0.00 H new ATOM 0 HE3 LYS A 342 -11.011 11.950 4.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 342 -12.135 11.256 6.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 342 -13.279 12.000 5.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 342 -13.235 10.308 5.882 1.00 0.00 H new ATOM 290 N GLU A 343 -9.029 13.745 0.420 1.00 0.00 N ATOM 291 CA GLU A 343 -8.128 14.844 0.133 1.00 0.00 C ATOM 292 C GLU A 343 -8.038 15.796 1.307 1.00 0.00 C ATOM 293 O GLU A 343 -8.816 15.702 2.260 1.00 0.00 O ATOM 294 CB GLU A 343 -8.584 15.600 -1.113 1.00 0.00 C ATOM 295 CG GLU A 343 -8.604 14.753 -2.373 1.00 0.00 C ATOM 296 CD GLU A 343 -9.165 15.496 -3.557 1.00 0.00 C ATOM 297 OE1 GLU A 343 -8.395 16.155 -4.267 1.00 0.00 O ATOM 298 OE2 GLU A 343 -10.388 15.418 -3.781 1.00 0.00 O1- ATOM 0 H GLU A 343 -9.981 14.026 0.655 1.00 0.00 H new ATOM 0 HA GLU A 343 -7.139 14.424 -0.048 1.00 0.00 H new ATOM 0 HB2 GLU A 343 -9.583 15.999 -0.939 1.00 0.00 H new ATOM 0 HB3 GLU A 343 -7.924 16.453 -1.271 1.00 0.00 H new ATOM 0 HG2 GLU A 343 -7.591 14.423 -2.602 1.00 0.00 H new ATOM 0 HG3 GLU A 343 -9.198 13.857 -2.195 1.00 0.00 H new ATOM 305 N CYS A 344 -7.076 16.699 1.235 1.00 0.00 N ATOM 306 CA CYS A 344 -6.879 17.707 2.254 1.00 0.00 C ATOM 307 C CYS A 344 -7.997 18.739 2.195 1.00 0.00 C ATOM 308 O CYS A 344 -8.273 19.291 1.138 1.00 0.00 O ATOM 309 CB CYS A 344 -5.523 18.388 2.050 1.00 0.00 C ATOM 310 SG CYS A 344 -5.142 19.725 3.233 1.00 0.00 S ATOM 0 H CYS A 344 -6.409 16.751 0.465 1.00 0.00 H new ATOM 0 HA CYS A 344 -6.896 17.231 3.234 1.00 0.00 H new ATOM 0 HB2 CYS A 344 -4.741 17.632 2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 344 -5.487 18.797 1.040 1.00 0.00 H new ATOM 0 HG CYS A 344 -5.051 19.231 4.432 1.00 0.00 H new ATOM 315 N PRO A 345 -8.643 19.016 3.324 1.00 0.00 N ATOM 316 CA PRO A 345 -9.718 20.001 3.393 1.00 0.00 C ATOM 317 C PRO A 345 -9.182 21.436 3.392 1.00 0.00 C ATOM 318 O PRO A 345 -9.930 22.394 3.592 1.00 0.00 O ATOM 319 CB PRO A 345 -10.404 19.681 4.719 1.00 0.00 C ATOM 320 CG PRO A 345 -9.336 19.075 5.566 1.00 0.00 C ATOM 321 CD PRO A 345 -8.381 18.385 4.627 1.00 0.00 C ATOM 0 HA PRO A 345 -10.386 19.946 2.533 1.00 0.00 H new ATOM 0 HB2 PRO A 345 -10.812 20.581 5.180 1.00 0.00 H new ATOM 0 HB3 PRO A 345 -11.236 18.991 4.577 1.00 0.00 H new ATOM 0 HG2 PRO A 345 -8.822 19.840 6.148 1.00 0.00 H new ATOM 0 HG3 PRO A 345 -9.761 18.366 6.277 1.00 0.00 H new ATOM 0 HD2 PRO A 345 -7.345 18.525 4.937 1.00 0.00 H new ATOM 0 HD3 PRO A 345 -8.561 17.310 4.593 1.00 0.00 H new ATOM 329 N LYS A 346 -7.883 21.572 3.174 1.00 0.00 N ATOM 330 CA LYS A 346 -7.251 22.866 3.136 1.00 0.00 C ATOM 331 C LYS A 346 -6.790 23.218 1.718 1.00 0.00 C ATOM 332 O LYS A 346 -7.161 24.269 1.183 1.00 0.00 O ATOM 333 CB LYS A 346 -6.084 22.920 4.137 1.00 0.00 C ATOM 334 CG LYS A 346 -4.999 23.921 3.772 1.00 0.00 C ATOM 335 CD LYS A 346 -4.135 24.303 4.965 1.00 0.00 C ATOM 336 CE LYS A 346 -4.912 25.094 6.005 1.00 0.00 C ATOM 337 NZ LYS A 346 -5.509 26.324 5.430 1.00 0.00 N1+ ATOM 0 H LYS A 346 -7.247 20.789 3.020 1.00 0.00 H new ATOM 0 HA LYS A 346 -7.986 23.616 3.430 1.00 0.00 H new ATOM 0 HB2 LYS A 346 -6.476 23.169 5.123 1.00 0.00 H new ATOM 0 HB3 LYS A 346 -5.638 21.928 4.213 1.00 0.00 H new ATOM 0 HG2 LYS A 346 -4.368 23.499 2.990 1.00 0.00 H new ATOM 0 HG3 LYS A 346 -5.460 24.818 3.359 1.00 0.00 H new ATOM 0 HD2 LYS A 346 -3.732 23.400 5.424 1.00 0.00 H new ATOM 0 HD3 LYS A 346 -3.285 24.893 4.622 1.00 0.00 H new ATOM 0 HE2 LYS A 346 -5.701 24.468 6.423 1.00 0.00 H new ATOM 0 HE3 LYS A 346 -4.249 25.362 6.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 346 -5.776 26.972 6.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 346 -4.816 26.789 4.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 346 -6.354 26.074 4.878 1.00 0.00 H new ATOM 351 N CYS A 347 -6.001 22.343 1.109 1.00 0.00 N ATOM 352 CA CYS A 347 -5.481 22.602 -0.231 1.00 0.00 C ATOM 353 C CYS A 347 -6.063 21.642 -1.268 1.00 0.00 C ATOM 354 O CYS A 347 -5.846 21.812 -2.472 1.00 0.00 O ATOM 355 CB CYS A 347 -3.953 22.514 -0.227 1.00 0.00 C ATOM 356 SG CYS A 347 -3.286 20.933 0.372 1.00 0.00 S ATOM 0 H CYS A 347 -5.708 21.455 1.515 1.00 0.00 H new ATOM 0 HA CYS A 347 -5.786 23.610 -0.513 1.00 0.00 H new ATOM 0 HB2 CYS A 347 -3.590 22.686 -1.240 1.00 0.00 H new ATOM 0 HB3 CYS A 347 -3.558 23.318 0.394 1.00 0.00 H new ATOM 0 HG CYS A 347 -3.962 20.543 1.412 1.00 0.00 H new ATOM 361 N HIS A 348 -6.801 20.652 -0.795 1.00 0.00 N ATOM 362 CA HIS A 348 -7.400 19.628 -1.648 1.00 0.00 C ATOM 363 C HIS A 348 -6.358 18.859 -2.426 1.00 0.00 C ATOM 364 O HIS A 348 -6.297 18.909 -3.657 1.00 0.00 O ATOM 365 CB HIS A 348 -8.490 20.193 -2.567 1.00 0.00 C ATOM 366 CG HIS A 348 -9.798 20.410 -1.870 1.00 0.00 C ATOM 367 ND1 HIS A 348 -10.887 19.606 -2.122 1.00 0.00 N ATOM 368 CD2 HIS A 348 -10.134 21.328 -0.933 1.00 0.00 C ATOM 369 CE1 HIS A 348 -11.852 20.052 -1.337 1.00 0.00 C ATOM 370 NE2 HIS A 348 -11.443 21.093 -0.601 1.00 0.00 N ATOM 0 H HIS A 348 -7.005 20.531 0.197 1.00 0.00 H new ATOM 0 HA HIS A 348 -7.891 18.921 -0.979 1.00 0.00 H new ATOM 0 HB2 HIS A 348 -8.148 21.139 -2.986 1.00 0.00 H new ATOM 0 HB3 HIS A 348 -8.641 19.510 -3.403 1.00 0.00 H new ATOM 0 HD2 HIS A 348 -9.494 22.097 -0.526 1.00 0.00 H new ATOM 0 HE1 HIS A 348 -12.845 19.630 -1.294 1.00 0.00 H new ATOM 0 HE2 HIS A 348 -12.000 21.612 0.078 1.00 0.00 H new ATOM 378 N VAL A 349 -5.513 18.178 -1.695 1.00 0.00 N ATOM 379 CA VAL A 349 -4.514 17.330 -2.280 1.00 0.00 C ATOM 380 C VAL A 349 -4.810 15.894 -1.885 1.00 0.00 C ATOM 381 O VAL A 349 -5.218 15.633 -0.751 1.00 0.00 O ATOM 382 CB VAL A 349 -3.075 17.727 -1.835 1.00 0.00 C ATOM 383 CG1 VAL A 349 -2.914 17.602 -0.339 1.00 0.00 C ATOM 384 CG2 VAL A 349 -2.026 16.897 -2.559 1.00 0.00 C ATOM 0 H VAL A 349 -5.501 18.198 -0.675 1.00 0.00 H new ATOM 0 HA VAL A 349 -4.551 17.444 -3.363 1.00 0.00 H new ATOM 0 HB VAL A 349 -2.924 18.772 -2.106 1.00 0.00 H new ATOM 0 HG11 VAL A 349 -1.900 17.885 -0.057 1.00 0.00 H new ATOM 0 HG12 VAL A 349 -3.626 18.259 0.160 1.00 0.00 H new ATOM 0 HG13 VAL A 349 -3.099 16.571 -0.038 1.00 0.00 H new ATOM 0 HG21 VAL A 349 -1.032 17.197 -2.227 1.00 0.00 H new ATOM 0 HG22 VAL A 349 -2.180 15.841 -2.336 1.00 0.00 H new ATOM 0 HG23 VAL A 349 -2.114 17.057 -3.634 1.00 0.00 H new ATOM 394 N THR A 350 -4.649 14.976 -2.812 1.00 0.00 N ATOM 395 CA THR A 350 -4.909 13.586 -2.533 1.00 0.00 C ATOM 396 C THR A 350 -3.925 13.053 -1.498 1.00 0.00 C ATOM 397 O THR A 350 -2.717 13.002 -1.733 1.00 0.00 O ATOM 398 CB THR A 350 -4.828 12.744 -3.812 1.00 0.00 C ATOM 399 OG1 THR A 350 -5.571 13.396 -4.857 1.00 0.00 O ATOM 400 CG2 THR A 350 -5.410 11.360 -3.574 1.00 0.00 C ATOM 0 H THR A 350 -4.339 15.169 -3.764 1.00 0.00 H new ATOM 0 HA THR A 350 -5.920 13.511 -2.132 1.00 0.00 H new ATOM 0 HB THR A 350 -3.782 12.643 -4.102 1.00 0.00 H new ATOM 0 HG1 THR A 350 -5.520 12.862 -5.677 1.00 0.00 H new ATOM 0 HG21 THR A 350 -5.345 10.775 -4.492 1.00 0.00 H new ATOM 0 HG22 THR A 350 -4.849 10.860 -2.784 1.00 0.00 H new ATOM 0 HG23 THR A 350 -6.454 11.451 -3.275 1.00 0.00 H new ATOM 408 N ILE A 351 -4.448 12.683 -0.347 1.00 0.00 N ATOM 409 CA ILE A 351 -3.635 12.166 0.726 1.00 0.00 C ATOM 410 C ILE A 351 -3.847 10.666 0.823 1.00 0.00 C ATOM 411 O ILE A 351 -4.363 10.061 -0.105 1.00 0.00 O ATOM 412 CB ILE A 351 -4.004 12.836 2.081 1.00 0.00 C ATOM 413 CG1 ILE A 351 -5.426 12.456 2.495 1.00 0.00 C ATOM 414 CG2 ILE A 351 -3.865 14.355 1.990 1.00 0.00 C ATOM 415 CD1 ILE A 351 -5.942 13.220 3.688 1.00 0.00 C ATOM 0 H ILE A 351 -5.444 12.733 -0.133 1.00 0.00 H new ATOM 0 HA ILE A 351 -2.589 12.387 0.514 1.00 0.00 H new ATOM 0 HB ILE A 351 -3.311 12.473 2.840 1.00 0.00 H new ATOM 0 HG12 ILE A 351 -6.096 12.623 1.652 1.00 0.00 H new ATOM 0 HG13 ILE A 351 -5.456 11.390 2.719 1.00 0.00 H new ATOM 0 HG21 ILE A 351 -4.128 14.802 2.948 1.00 0.00 H new ATOM 0 HG22 ILE A 351 -2.836 14.612 1.740 1.00 0.00 H new ATOM 0 HG23 ILE A 351 -4.532 14.736 1.217 1.00 0.00 H new ATOM 0 HD11 ILE A 351 -6.956 12.893 3.919 1.00 0.00 H new ATOM 0 HD12 ILE A 351 -5.297 13.034 4.546 1.00 0.00 H new ATOM 0 HD13 ILE A 351 -5.947 14.286 3.463 1.00 0.00 H new ATOM 427 N GLU A 352 -3.452 10.072 1.930 1.00 0.00 N ATOM 428 CA GLU A 352 -3.656 8.651 2.147 1.00 0.00 C ATOM 429 C GLU A 352 -3.533 8.339 3.623 1.00 0.00 C ATOM 430 O GLU A 352 -2.532 8.680 4.252 1.00 0.00 O ATOM 431 CB GLU A 352 -2.665 7.817 1.335 1.00 0.00 C ATOM 432 CG GLU A 352 -3.055 6.354 1.239 1.00 0.00 C ATOM 433 CD GLU A 352 -2.098 5.546 0.398 1.00 0.00 C ATOM 434 OE1 GLU A 352 -2.174 5.629 -0.842 1.00 0.00 O ATOM 435 OE2 GLU A 352 -1.270 4.804 0.974 1.00 0.00 O1- ATOM 0 H GLU A 352 -2.985 10.553 2.699 1.00 0.00 H new ATOM 0 HA GLU A 352 -4.658 8.389 1.808 1.00 0.00 H new ATOM 0 HB2 GLU A 352 -2.588 8.233 0.330 1.00 0.00 H new ATOM 0 HB3 GLU A 352 -1.677 7.894 1.789 1.00 0.00 H new ATOM 0 HG2 GLU A 352 -3.099 5.928 2.241 1.00 0.00 H new ATOM 0 HG3 GLU A 352 -4.057 6.277 0.816 1.00 0.00 H new ATOM 442 N LYS A 353 -4.561 7.710 4.174 1.00 0.00 N ATOM 443 CA LYS A 353 -4.620 7.410 5.598 1.00 0.00 C ATOM 444 C LYS A 353 -3.464 6.514 6.045 1.00 0.00 C ATOM 445 O LYS A 353 -3.037 5.613 5.320 1.00 0.00 O ATOM 446 CB LYS A 353 -5.970 6.783 5.941 1.00 0.00 C ATOM 447 CG LYS A 353 -6.165 6.430 7.410 1.00 0.00 C ATOM 448 CD LYS A 353 -6.186 7.660 8.310 1.00 0.00 C ATOM 449 CE LYS A 353 -6.599 7.281 9.728 1.00 0.00 C ATOM 450 NZ LYS A 353 -7.806 6.404 9.757 1.00 0.00 N1+ ATOM 0 H LYS A 353 -5.376 7.394 3.648 1.00 0.00 H new ATOM 0 HA LYS A 353 -4.516 8.347 6.145 1.00 0.00 H new ATOM 0 HB2 LYS A 353 -6.760 7.472 5.641 1.00 0.00 H new ATOM 0 HB3 LYS A 353 -6.094 5.878 5.346 1.00 0.00 H new ATOM 0 HG2 LYS A 353 -7.100 5.882 7.527 1.00 0.00 H new ATOM 0 HG3 LYS A 353 -5.363 5.764 7.729 1.00 0.00 H new ATOM 0 HD2 LYS A 353 -5.200 8.123 8.324 1.00 0.00 H new ATOM 0 HD3 LYS A 353 -6.880 8.399 7.909 1.00 0.00 H new ATOM 0 HE2 LYS A 353 -5.771 6.770 10.220 1.00 0.00 H new ATOM 0 HE3 LYS A 353 -6.799 8.188 10.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 353 -8.320 6.550 10.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 353 -8.427 6.641 8.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 353 -7.514 5.409 9.685 1.00 0.00 H new ATOM 532 N MET A 360 -3.893 12.597 10.929 1.00 0.00 N ATOM 533 CA MET A 360 -3.516 12.602 9.531 1.00 0.00 C ATOM 534 C MET A 360 -2.876 13.937 9.135 1.00 0.00 C ATOM 535 O MET A 360 -3.418 15.012 9.409 1.00 0.00 O ATOM 536 CB MET A 360 -4.751 12.278 8.662 1.00 0.00 C ATOM 537 CG MET A 360 -4.795 12.986 7.317 1.00 0.00 C ATOM 538 SD MET A 360 -3.536 12.403 6.173 1.00 0.00 S ATOM 539 CE MET A 360 -4.116 10.748 5.876 1.00 0.00 C ATOM 0 HA MET A 360 -2.764 11.832 9.362 1.00 0.00 H new ATOM 0 HB2 MET A 360 -4.783 11.202 8.490 1.00 0.00 H new ATOM 0 HB3 MET A 360 -5.649 12.539 9.222 1.00 0.00 H new ATOM 0 HG2 MET A 360 -5.779 12.843 6.870 1.00 0.00 H new ATOM 0 HG3 MET A 360 -4.668 14.057 7.473 1.00 0.00 H new ATOM 0 HE1 MET A 360 -3.326 10.037 6.117 1.00 0.00 H new ATOM 0 HE2 MET A 360 -4.986 10.550 6.502 1.00 0.00 H new ATOM 0 HE3 MET A 360 -4.392 10.642 4.827 1.00 0.00 H new ATOM 549 N VAL A 361 -1.718 13.855 8.496 1.00 0.00 N ATOM 550 CA VAL A 361 -0.988 15.035 8.064 1.00 0.00 C ATOM 551 C VAL A 361 -0.959 15.115 6.536 1.00 0.00 C ATOM 552 O VAL A 361 -0.670 14.120 5.856 1.00 0.00 O ATOM 553 CB VAL A 361 0.468 15.026 8.601 1.00 0.00 C ATOM 554 CG1 VAL A 361 1.182 16.329 8.263 1.00 0.00 C ATOM 555 CG2 VAL A 361 0.489 14.772 10.103 1.00 0.00 C ATOM 0 H VAL A 361 -1.261 12.973 8.264 1.00 0.00 H new ATOM 0 HA VAL A 361 -1.505 15.905 8.468 1.00 0.00 H new ATOM 0 HB VAL A 361 1.002 14.212 8.111 1.00 0.00 H new ATOM 0 HG11 VAL A 361 2.200 16.297 8.650 1.00 0.00 H new ATOM 0 HG12 VAL A 361 1.209 16.459 7.181 1.00 0.00 H new ATOM 0 HG13 VAL A 361 0.648 17.165 8.715 1.00 0.00 H new ATOM 0 HG21 VAL A 361 1.520 14.770 10.457 1.00 0.00 H new ATOM 0 HG22 VAL A 361 -0.068 15.558 10.613 1.00 0.00 H new ATOM 0 HG23 VAL A 361 0.031 13.806 10.315 1.00 0.00 H new ATOM 565 N CYS A 362 -1.264 16.303 6.011 1.00 0.00 N ATOM 566 CA CYS A 362 -1.278 16.554 4.570 1.00 0.00 C ATOM 567 C CYS A 362 0.053 16.172 3.926 1.00 0.00 C ATOM 568 O CYS A 362 1.109 16.231 4.565 1.00 0.00 O ATOM 569 CB CYS A 362 -1.585 18.027 4.304 1.00 0.00 C ATOM 570 SG CYS A 362 -1.682 18.479 2.548 1.00 0.00 S ATOM 0 H CYS A 362 -1.508 17.118 6.574 1.00 0.00 H new ATOM 0 HA CYS A 362 -2.056 15.934 4.125 1.00 0.00 H new ATOM 0 HB2 CYS A 362 -2.532 18.279 4.782 1.00 0.00 H new ATOM 0 HB3 CYS A 362 -0.816 18.636 4.780 1.00 0.00 H new ATOM 0 HG CYS A 362 -2.780 19.139 2.330 1.00 0.00 H new ATOM 575 N ARG A 363 0.000 15.794 2.660 1.00 0.00 N ATOM 576 CA ARG A 363 1.195 15.367 1.941 1.00 0.00 C ATOM 577 C ARG A 363 1.789 16.535 1.189 1.00 0.00 C ATOM 578 O ARG A 363 2.978 16.540 0.865 1.00 0.00 O ATOM 579 CB ARG A 363 0.878 14.252 0.942 1.00 0.00 C ATOM 580 CG ARG A 363 -0.304 13.364 1.318 1.00 0.00 C ATOM 581 CD ARG A 363 -0.150 12.731 2.700 1.00 0.00 C ATOM 582 NE ARG A 363 0.999 11.832 2.783 1.00 0.00 N ATOM 583 CZ ARG A 363 1.802 11.738 3.851 1.00 0.00 C ATOM 584 NH1 ARG A 363 1.585 12.500 4.924 1.00 0.00 N1+ ATOM 585 NH2 ARG A 363 2.813 10.880 3.852 1.00 0.00 N ATOM 0 H ARG A 363 -0.856 15.773 2.106 1.00 0.00 H new ATOM 0 HA ARG A 363 1.904 14.989 2.677 1.00 0.00 H new ATOM 0 HB2 ARG A 363 0.679 14.702 -0.031 1.00 0.00 H new ATOM 0 HB3 ARG A 363 1.762 13.625 0.828 1.00 0.00 H new ATOM 0 HG2 ARG A 363 -1.219 13.955 1.294 1.00 0.00 H new ATOM 0 HG3 ARG A 363 -0.413 12.577 0.572 1.00 0.00 H new ATOM 0 HD2 ARG A 363 -0.045 13.518 3.446 1.00 0.00 H new ATOM 0 HD3 ARG A 363 -1.057 12.179 2.945 1.00 0.00 H new ATOM 0 HE ARG A 363 1.202 11.239 1.978 1.00 0.00 H new ATOM 0 HH11 ARG A 363 0.805 13.157 4.933 1.00 0.00 H new ATOM 0 HH12 ARG A 363 2.199 12.425 5.735 1.00 0.00 H new ATOM 0 HH21 ARG A 363 2.981 10.289 3.038 1.00 0.00 H new ATOM 0 HH22 ARG A 363 3.423 10.811 4.667 1.00 0.00 H new ATOM 599 N ASN A 364 0.953 17.517 0.893 1.00 0.00 N ATOM 600 CA ASN A 364 1.387 18.701 0.173 1.00 0.00 C ATOM 601 C ASN A 364 2.436 19.449 0.976 1.00 0.00 C ATOM 602 O ASN A 364 2.181 19.897 2.087 1.00 0.00 O ATOM 603 CB ASN A 364 0.187 19.606 -0.154 1.00 0.00 C ATOM 604 CG ASN A 364 0.570 20.901 -0.855 1.00 0.00 C ATOM 605 OD1 ASN A 364 1.647 21.015 -1.449 1.00 0.00 O ATOM 606 ND2 ASN A 364 -0.321 21.874 -0.815 1.00 0.00 N ATOM 0 H ASN A 364 -0.036 17.516 1.143 1.00 0.00 H new ATOM 0 HA ASN A 364 1.838 18.392 -0.770 1.00 0.00 H new ATOM 0 HB2 ASN A 364 -0.511 19.055 -0.784 1.00 0.00 H new ATOM 0 HB3 ASN A 364 -0.339 19.845 0.770 1.00 0.00 H new ATOM 0 HD21 ASN A 364 -0.131 22.759 -1.285 1.00 0.00 H new ATOM 0 HD22 ASN A 364 -1.199 21.741 -0.314 1.00 0.00 H new ATOM 613 N GLN A 365 3.620 19.561 0.403 1.00 0.00 N ATOM 614 CA GLN A 365 4.750 20.241 1.042 1.00 0.00 C ATOM 615 C GLN A 365 4.502 21.735 1.187 1.00 0.00 C ATOM 616 O GLN A 365 5.254 22.433 1.851 1.00 0.00 O ATOM 617 CB GLN A 365 6.040 20.003 0.259 1.00 0.00 C ATOM 618 CG GLN A 365 5.870 20.113 -1.244 1.00 0.00 C ATOM 619 CD GLN A 365 5.678 18.766 -1.918 1.00 0.00 C ATOM 620 OE1 GLN A 365 5.217 17.782 -1.166 1.00 0.00 O flip ATOM 621 NE2 GLN A 365 5.980 18.606 -3.096 1.00 0.00 N flip ATOM 0 H GLN A 365 3.834 19.185 -0.521 1.00 0.00 H new ATOM 0 HA GLN A 365 4.855 19.817 2.041 1.00 0.00 H new ATOM 0 HB2 GLN A 365 6.790 20.723 0.585 1.00 0.00 H new ATOM 0 HB3 GLN A 365 6.424 19.012 0.501 1.00 0.00 H new ATOM 0 HG2 GLN A 365 5.011 20.748 -1.462 1.00 0.00 H new ATOM 0 HG3 GLN A 365 6.746 20.604 -1.668 1.00 0.00 H new ATOM 0 HE21 GLN A 365 6.333 19.391 -3.643 1.00 0.00 H new ATOM 0 HE22 GLN A 365 5.879 17.688 -3.528 1.00 0.00 H new ATOM 630 N ASN A 366 3.465 22.218 0.551 1.00 0.00 N ATOM 631 CA ASN A 366 3.085 23.619 0.661 1.00 0.00 C ATOM 632 C ASN A 366 1.946 23.755 1.658 1.00 0.00 C ATOM 633 O ASN A 366 1.317 24.811 1.769 1.00 0.00 O ATOM 634 CB ASN A 366 2.639 24.169 -0.698 1.00 0.00 C ATOM 635 CG ASN A 366 3.697 24.031 -1.768 1.00 0.00 C ATOM 636 OD1 ASN A 366 4.550 24.899 -1.926 1.00 0.00 O ATOM 637 ND2 ASN A 366 3.640 22.945 -2.524 1.00 0.00 N ATOM 0 H ASN A 366 2.860 21.664 -0.055 1.00 0.00 H new ATOM 0 HA ASN A 366 3.950 24.189 1.001 1.00 0.00 H new ATOM 0 HB2 ASN A 366 1.737 23.646 -1.017 1.00 0.00 H new ATOM 0 HB3 ASN A 366 2.376 25.221 -0.589 1.00 0.00 H new ATOM 0 HD21 ASN A 366 4.321 22.807 -3.270 1.00 0.00 H new ATOM 0 HD22 ASN A 366 2.915 22.247 -2.360 1.00 0.00 H new ATOM 644 N CYS A 367 1.692 22.683 2.395 1.00 0.00 N ATOM 645 CA CYS A 367 0.593 22.647 3.329 1.00 0.00 C ATOM 646 C CYS A 367 0.997 21.945 4.609 1.00 0.00 C ATOM 647 O CYS A 367 1.264 22.598 5.625 1.00 0.00 O ATOM 648 CB CYS A 367 -0.591 21.929 2.694 1.00 0.00 C ATOM 649 SG CYS A 367 -2.096 21.885 3.717 1.00 0.00 S ATOM 0 H CYS A 367 2.241 21.824 2.358 1.00 0.00 H new ATOM 0 HA CYS A 367 0.310 23.670 3.576 1.00 0.00 H new ATOM 0 HB2 CYS A 367 -0.827 22.414 1.747 1.00 0.00 H new ATOM 0 HB3 CYS A 367 -0.296 20.906 2.463 1.00 0.00 H new ATOM 0 HG CYS A 367 -2.926 21.011 3.230 1.00 0.00 H new ATOM 654 N LYS A 368 1.047 20.611 4.552 1.00 0.00 N ATOM 655 CA LYS A 368 1.400 19.790 5.704 1.00 0.00 C ATOM 656 C LYS A 368 0.441 20.039 6.869 1.00 0.00 C ATOM 657 O LYS A 368 0.829 19.967 8.038 1.00 0.00 O ATOM 658 CB LYS A 368 2.843 20.070 6.105 1.00 0.00 C ATOM 659 CG LYS A 368 3.838 19.705 5.018 1.00 0.00 C ATOM 660 CD LYS A 368 5.144 20.451 5.180 1.00 0.00 C ATOM 661 CE LYS A 368 5.003 21.904 4.759 1.00 0.00 C ATOM 662 NZ LYS A 368 6.211 22.708 5.077 1.00 0.00 N1+ ATOM 0 H LYS A 368 0.844 20.076 3.708 1.00 0.00 H new ATOM 0 HA LYS A 368 1.310 18.738 5.432 1.00 0.00 H new ATOM 0 HB2 LYS A 368 2.949 21.127 6.348 1.00 0.00 H new ATOM 0 HB3 LYS A 368 3.079 19.510 7.010 1.00 0.00 H new ATOM 0 HG2 LYS A 368 4.027 18.632 5.043 1.00 0.00 H new ATOM 0 HG3 LYS A 368 3.409 19.930 4.042 1.00 0.00 H new ATOM 0 HD2 LYS A 368 5.468 20.401 6.220 1.00 0.00 H new ATOM 0 HD3 LYS A 368 5.917 19.970 4.581 1.00 0.00 H new ATOM 0 HE2 LYS A 368 4.811 21.951 3.687 1.00 0.00 H new ATOM 0 HE3 LYS A 368 4.138 22.341 5.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 368 6.064 23.691 4.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 368 6.382 22.687 6.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 368 7.034 22.310 4.581 1.00 0.00 H new ATOM 676 N ALA A 369 -0.814 20.321 6.532 1.00 0.00 N ATOM 677 CA ALA A 369 -1.849 20.576 7.520 1.00 0.00 C ATOM 678 C ALA A 369 -2.131 19.338 8.355 1.00 0.00 C ATOM 679 O ALA A 369 -2.085 18.216 7.855 1.00 0.00 O ATOM 680 CB ALA A 369 -3.127 21.044 6.837 1.00 0.00 C ATOM 0 H ALA A 369 -1.139 20.378 5.567 1.00 0.00 H new ATOM 0 HA ALA A 369 -1.490 21.361 8.185 1.00 0.00 H new ATOM 0 HB1 ALA A 369 -3.894 21.231 7.589 1.00 0.00 H new ATOM 0 HB2 ALA A 369 -2.929 21.962 6.284 1.00 0.00 H new ATOM 0 HB3 ALA A 369 -3.475 20.274 6.148 1.00 0.00 H new ATOM 686 N GLU A 370 -2.419 19.546 9.616 1.00 0.00 N ATOM 687 CA GLU A 370 -2.724 18.457 10.514 1.00 0.00 C ATOM 688 C GLU A 370 -4.198 18.471 10.849 1.00 0.00 C ATOM 689 O GLU A 370 -4.678 19.362 11.557 1.00 0.00 O ATOM 690 CB GLU A 370 -1.898 18.570 11.781 1.00 0.00 C ATOM 691 CG GLU A 370 -0.406 18.462 11.543 1.00 0.00 C ATOM 692 CD GLU A 370 0.384 18.658 12.804 1.00 0.00 C ATOM 693 OE1 GLU A 370 -0.039 18.150 13.857 1.00 0.00 O1- ATOM 694 OE2 GLU A 370 1.428 19.339 12.755 1.00 0.00 O ATOM 0 H GLU A 370 -2.449 20.469 10.048 1.00 0.00 H new ATOM 0 HA GLU A 370 -2.477 17.515 10.025 1.00 0.00 H new ATOM 0 HB2 GLU A 370 -2.113 19.525 12.261 1.00 0.00 H new ATOM 0 HB3 GLU A 370 -2.204 17.788 12.476 1.00 0.00 H new ATOM 0 HG2 GLU A 370 -0.177 17.484 11.121 1.00 0.00 H new ATOM 0 HG3 GLU A 370 -0.102 19.206 10.806 1.00 0.00 H new ATOM 701 N PHE A 371 -4.914 17.498 10.341 1.00 0.00 N ATOM 702 CA PHE A 371 -6.345 17.441 10.534 1.00 0.00 C ATOM 703 C PHE A 371 -6.807 16.043 10.885 1.00 0.00 C ATOM 704 O PHE A 371 -6.084 15.059 10.691 1.00 0.00 O ATOM 705 CB PHE A 371 -7.078 17.944 9.277 1.00 0.00 C ATOM 706 CG PHE A 371 -6.599 17.326 7.993 1.00 0.00 C ATOM 707 CD1 PHE A 371 -5.554 17.896 7.282 1.00 0.00 C ATOM 708 CD2 PHE A 371 -7.193 16.178 7.494 1.00 0.00 C ATOM 709 CE1 PHE A 371 -5.111 17.335 6.105 1.00 0.00 C ATOM 710 CE2 PHE A 371 -6.753 15.615 6.314 1.00 0.00 C ATOM 711 CZ PHE A 371 -5.710 16.194 5.619 1.00 0.00 C ATOM 0 H PHE A 371 -4.529 16.732 9.789 1.00 0.00 H new ATOM 0 HA PHE A 371 -6.589 18.092 11.373 1.00 0.00 H new ATOM 0 HB2 PHE A 371 -8.144 17.744 9.388 1.00 0.00 H new ATOM 0 HB3 PHE A 371 -6.962 19.026 9.211 1.00 0.00 H new ATOM 0 HD1 PHE A 371 -5.081 18.792 7.656 1.00 0.00 H new ATOM 0 HD2 PHE A 371 -8.008 15.720 8.034 1.00 0.00 H new ATOM 0 HE1 PHE A 371 -4.295 17.789 5.563 1.00 0.00 H new ATOM 0 HE2 PHE A 371 -7.225 14.721 5.934 1.00 0.00 H new ATOM 0 HZ PHE A 371 -5.364 15.753 4.696 1.00 0.00 H new ATOM 721 N CYS A 372 -8.014 15.963 11.398 1.00 0.00 N ATOM 722 CA CYS A 372 -8.611 14.707 11.752 1.00 0.00 C ATOM 723 C CYS A 372 -9.180 14.058 10.514 1.00 0.00 C ATOM 724 O CYS A 372 -10.171 14.517 9.983 1.00 0.00 O ATOM 725 CB CYS A 372 -9.723 14.931 12.776 1.00 0.00 C ATOM 726 SG CYS A 372 -10.540 13.402 13.358 1.00 0.00 S ATOM 0 H CYS A 372 -8.606 16.773 11.580 1.00 0.00 H new ATOM 0 HA CYS A 372 -7.854 14.056 12.189 1.00 0.00 H new ATOM 0 HB2 CYS A 372 -9.307 15.455 13.636 1.00 0.00 H new ATOM 0 HB3 CYS A 372 -10.476 15.586 12.338 1.00 0.00 H new ATOM 0 HG CYS A 372 -11.463 13.705 14.222 1.00 0.00 H new ATOM 731 N TRP A 373 -8.535 13.013 10.043 1.00 0.00 N ATOM 732 CA TRP A 373 -9.006 12.287 8.864 1.00 0.00 C ATOM 733 C TRP A 373 -10.455 11.810 9.036 1.00 0.00 C ATOM 734 O TRP A 373 -11.219 11.760 8.066 1.00 0.00 O ATOM 735 CB TRP A 373 -8.085 11.087 8.589 1.00 0.00 C ATOM 736 CG TRP A 373 -8.682 10.038 7.689 1.00 0.00 C ATOM 737 CD1 TRP A 373 -9.545 9.052 8.057 1.00 0.00 C ATOM 738 CD2 TRP A 373 -8.454 9.865 6.289 1.00 0.00 C ATOM 739 NE1 TRP A 373 -9.868 8.279 6.977 1.00 0.00 N ATOM 740 CE2 TRP A 373 -9.213 8.753 5.880 1.00 0.00 C ATOM 741 CE3 TRP A 373 -7.688 10.538 5.342 1.00 0.00 C ATOM 742 CZ2 TRP A 373 -9.225 8.300 4.565 1.00 0.00 C ATOM 743 CZ3 TRP A 373 -7.701 10.087 4.038 1.00 0.00 C ATOM 744 CH2 TRP A 373 -8.464 8.980 3.661 1.00 0.00 C ATOM 0 H TRP A 373 -7.679 12.639 10.454 1.00 0.00 H new ATOM 0 HA TRP A 373 -8.980 12.970 8.015 1.00 0.00 H new ATOM 0 HB2 TRP A 373 -7.160 11.450 8.140 1.00 0.00 H new ATOM 0 HB3 TRP A 373 -7.818 10.624 9.539 1.00 0.00 H new ATOM 0 HD1 TRP A 373 -9.921 8.902 9.058 1.00 0.00 H new ATOM 0 HE1 TRP A 373 -10.498 7.477 6.990 1.00 0.00 H new ATOM 0 HE3 TRP A 373 -7.095 11.396 5.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 373 -9.814 7.443 4.272 1.00 0.00 H new ATOM 0 HZ3 TRP A 373 -7.109 10.600 3.294 1.00 0.00 H new ATOM 0 HH2 TRP A 373 -8.451 8.655 2.631 1.00 0.00 H new ATOM 755 N VAL A 374 -10.817 11.478 10.265 1.00 0.00 N ATOM 756 CA VAL A 374 -12.134 10.926 10.581 1.00 0.00 C ATOM 757 C VAL A 374 -13.267 11.827 10.090 1.00 0.00 C ATOM 758 O VAL A 374 -14.186 11.367 9.407 1.00 0.00 O ATOM 759 CB VAL A 374 -12.272 10.681 12.104 1.00 0.00 C ATOM 760 CG1 VAL A 374 -13.637 10.113 12.467 1.00 0.00 C ATOM 761 CG2 VAL A 374 -11.173 9.756 12.576 1.00 0.00 C ATOM 0 H VAL A 374 -10.208 11.582 11.076 1.00 0.00 H new ATOM 0 HA VAL A 374 -12.217 9.974 10.056 1.00 0.00 H new ATOM 0 HB VAL A 374 -12.178 11.643 12.608 1.00 0.00 H new ATOM 0 HG11 VAL A 374 -13.691 9.956 13.544 1.00 0.00 H new ATOM 0 HG12 VAL A 374 -14.415 10.813 12.163 1.00 0.00 H new ATOM 0 HG13 VAL A 374 -13.784 9.162 11.954 1.00 0.00 H new ATOM 0 HG21 VAL A 374 -11.275 9.587 13.648 1.00 0.00 H new ATOM 0 HG22 VAL A 374 -11.248 8.804 12.050 1.00 0.00 H new ATOM 0 HG23 VAL A 374 -10.203 10.209 12.371 1.00 0.00 H new ATOM 771 N CYS A 375 -13.191 13.101 10.415 1.00 0.00 N ATOM 772 CA CYS A 375 -14.225 14.045 10.023 1.00 0.00 C ATOM 773 C CYS A 375 -13.693 15.085 9.044 1.00 0.00 C ATOM 774 O CYS A 375 -14.449 15.939 8.568 1.00 0.00 O ATOM 775 CB CYS A 375 -14.787 14.733 11.261 1.00 0.00 C ATOM 776 SG CYS A 375 -13.512 15.369 12.389 1.00 0.00 S ATOM 0 H CYS A 375 -12.425 13.510 10.950 1.00 0.00 H new ATOM 0 HA CYS A 375 -15.017 13.490 9.519 1.00 0.00 H new ATOM 0 HB2 CYS A 375 -15.426 15.558 10.948 1.00 0.00 H new ATOM 0 HB3 CYS A 375 -15.419 14.028 11.802 1.00 0.00 H new ATOM 0 HG CYS A 375 -12.645 14.432 12.636 1.00 0.00 H new ATOM 781 N LEU A 376 -12.401 14.993 8.737 1.00 0.00 N ATOM 782 CA LEU A 376 -11.716 15.965 7.877 1.00 0.00 C ATOM 783 C LEU A 376 -11.790 17.365 8.475 1.00 0.00 C ATOM 784 O LEU A 376 -11.842 18.364 7.755 1.00 0.00 O ATOM 785 CB LEU A 376 -12.273 15.954 6.444 1.00 0.00 C ATOM 786 CG LEU A 376 -11.826 14.789 5.558 1.00 0.00 C ATOM 787 CD1 LEU A 376 -12.413 14.928 4.163 1.00 0.00 C ATOM 788 CD2 LEU A 376 -10.304 14.722 5.490 1.00 0.00 C ATOM 0 H LEU A 376 -11.797 14.244 9.075 1.00 0.00 H new ATOM 0 HA LEU A 376 -10.669 15.668 7.822 1.00 0.00 H new ATOM 0 HB2 LEU A 376 -13.362 15.946 6.499 1.00 0.00 H new ATOM 0 HB3 LEU A 376 -11.986 16.886 5.957 1.00 0.00 H new ATOM 0 HG LEU A 376 -12.193 13.862 5.998 1.00 0.00 H new ATOM 0 HD11 LEU A 376 -12.085 14.092 3.545 1.00 0.00 H new ATOM 0 HD12 LEU A 376 -13.501 14.929 4.225 1.00 0.00 H new ATOM 0 HD13 LEU A 376 -12.074 15.863 3.717 1.00 0.00 H new ATOM 0 HD21 LEU A 376 -10.005 13.888 4.856 1.00 0.00 H new ATOM 0 HD22 LEU A 376 -9.917 15.652 5.073 1.00 0.00 H new ATOM 0 HD23 LEU A 376 -9.901 14.579 6.493 1.00 0.00 H new