USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 280 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 42 CYS SG : rot 100:sc= 1.05 USER MOD Set 1.2: A 44 CYS SG : rot -83:sc= -0.991! USER MOD Set 1.3: A 46 ASN : amide:sc= -6.11! C(o=-18!,f=-19!) USER MOD Set 1.4: A 58 HIS : no HE2:sc= -13.3! C(o=-18!,f=-27!) USER MOD Set 1.5: A 60 CYS SG : rot 123:sc= 1.18 USER MOD Set 2.1: A 28 CYS SG : rot 140:sc= 0.259 USER MOD Set 2.2: A 31 CYS SG : rot -70:sc= -0.907 USER MOD Set 2.3: A 49 CYS SG : rot -122:sc= -1.54 USER MOD Set 2.4: A 52 HIS :FLIP no HE2:sc= -5.89! C(o=-10!,f=-8.1!) USER MOD Single : A 30 MET CE :methyl -174:sc= -0.553 (180deg=-0.613) USER MOD Single : A 33 LYS NZ :NH3+ -162:sc=-0.00132 (180deg=-0.141) USER MOD Single : A 34 LYS NZ :NH3+ 157:sc= -0.112 (180deg=-0.497) USER MOD Single : A 38 THR OG1 : rot 6:sc= 1.13 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0635) USER MOD Single : A 59 ASN :FLIP amide:sc= -0.197 F(o=-1.4,f=-0.2) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 359 N ARG A 27 8.328 -2.928 -6.011 1.00 0.00 N ATOM 360 CA ARG A 27 8.200 -3.838 -4.879 1.00 0.00 C ATOM 361 C ARG A 27 6.763 -3.870 -4.367 1.00 0.00 C ATOM 362 O ARG A 27 6.091 -2.840 -4.305 1.00 0.00 O ATOM 363 CB ARG A 27 9.145 -3.419 -3.752 1.00 0.00 C ATOM 364 CG ARG A 27 10.544 -3.999 -3.883 1.00 0.00 C ATOM 365 CD ARG A 27 11.299 -3.936 -2.564 1.00 0.00 C ATOM 366 NE ARG A 27 12.739 -3.797 -2.763 1.00 0.00 N ATOM 367 CZ ARG A 27 13.644 -4.151 -1.858 1.00 0.00 C ATOM 368 NH1 ARG A 27 13.260 -4.664 -0.697 1.00 0.00 N ATOM 369 NH2 ARG A 27 14.936 -3.993 -2.113 1.00 0.00 N ATOM 0 HA ARG A 27 8.469 -4.839 -5.217 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.212 -2.331 -3.731 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.720 -3.730 -2.798 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.480 -5.034 -4.218 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.096 -3.451 -4.646 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.932 -3.095 -1.976 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.098 -4.839 -1.988 1.00 0.00 H new ATOM 0 HE ARG A 27 13.068 -3.406 -3.646 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.267 -4.788 -0.497 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.957 -4.935 -0.004 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.235 -3.599 -3.005 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.630 -4.265 -1.417 1.00 0.00 H new ATOM 383 N CYS A 28 6.297 -5.060 -4.002 1.00 0.00 N ATOM 384 CA CYS A 28 4.940 -5.228 -3.496 1.00 0.00 C ATOM 385 C CYS A 28 4.581 -4.112 -2.520 1.00 0.00 C ATOM 386 O CYS A 28 5.453 -3.550 -1.855 1.00 0.00 O ATOM 387 CB CYS A 28 4.794 -6.588 -2.810 1.00 0.00 C ATOM 388 SG CYS A 28 3.070 -7.062 -2.460 1.00 0.00 S ATOM 0 H CYS A 28 6.840 -5.922 -4.047 1.00 0.00 H new ATOM 0 HA CYS A 28 4.255 -5.180 -4.342 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.249 -7.352 -3.441 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.353 -6.573 -1.874 1.00 0.00 H new ATOM 0 HG CYS A 28 2.911 -8.329 -2.702 1.00 0.00 H new ATOM 393 N PHE A 29 3.293 -3.796 -2.438 1.00 0.00 N ATOM 394 CA PHE A 29 2.819 -2.747 -1.543 1.00 0.00 C ATOM 395 C PHE A 29 2.212 -3.345 -0.277 1.00 0.00 C ATOM 396 O PHE A 29 1.716 -2.623 0.587 1.00 0.00 O ATOM 397 CB PHE A 29 1.785 -1.871 -2.253 1.00 0.00 C ATOM 398 CG PHE A 29 0.588 -1.549 -1.404 1.00 0.00 C ATOM 399 CD1 PHE A 29 -0.293 -2.546 -1.018 1.00 0.00 C ATOM 400 CD2 PHE A 29 0.343 -0.248 -0.994 1.00 0.00 C ATOM 401 CE1 PHE A 29 -1.395 -2.253 -0.236 1.00 0.00 C ATOM 402 CE2 PHE A 29 -0.756 0.051 -0.212 1.00 0.00 C ATOM 403 CZ PHE A 29 -1.627 -0.952 0.166 1.00 0.00 C ATOM 0 H PHE A 29 2.559 -4.251 -2.980 1.00 0.00 H new ATOM 0 HA PHE A 29 3.673 -2.132 -1.260 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.261 -0.941 -2.564 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.452 -2.377 -3.159 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.117 -3.564 -1.332 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.019 0.541 -1.289 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.073 -3.040 0.060 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.934 1.068 0.104 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.488 -0.719 0.775 1.00 0.00 H new ATOM 413 N MET A 30 2.255 -4.670 -0.176 1.00 0.00 N ATOM 414 CA MET A 30 1.710 -5.365 0.984 1.00 0.00 C ATOM 415 C MET A 30 2.804 -6.131 1.722 1.00 0.00 C ATOM 416 O MET A 30 2.814 -6.188 2.952 1.00 0.00 O ATOM 417 CB MET A 30 0.600 -6.326 0.554 1.00 0.00 C ATOM 418 CG MET A 30 0.492 -7.562 1.433 1.00 0.00 C ATOM 419 SD MET A 30 -1.215 -8.080 1.696 1.00 0.00 S ATOM 420 CE MET A 30 -1.505 -7.465 3.353 1.00 0.00 C ATOM 0 H MET A 30 2.661 -5.283 -0.883 1.00 0.00 H new ATOM 0 HA MET A 30 1.293 -4.619 1.661 1.00 0.00 H new ATOM 0 HB2 MET A 30 -0.353 -5.797 0.567 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.778 -6.637 -0.475 1.00 0.00 H new ATOM 0 HG2 MET A 30 1.049 -8.379 0.974 1.00 0.00 H new ATOM 0 HG3 MET A 30 0.959 -7.360 2.397 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.483 -7.800 3.700 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.733 -7.845 4.022 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.476 -6.375 3.347 1.00 0.00 H new ATOM 430 N CYS A 31 3.724 -6.718 0.964 1.00 0.00 N ATOM 431 CA CYS A 31 4.821 -7.481 1.545 1.00 0.00 C ATOM 432 C CYS A 31 6.159 -6.796 1.280 1.00 0.00 C ATOM 433 O CYS A 31 7.155 -7.079 1.946 1.00 0.00 O ATOM 434 CB CYS A 31 4.841 -8.901 0.976 1.00 0.00 C ATOM 435 SG CYS A 31 5.199 -8.981 -0.809 1.00 0.00 S ATOM 0 H CYS A 31 3.731 -6.679 -0.055 1.00 0.00 H new ATOM 0 HA CYS A 31 4.665 -7.532 2.623 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.589 -9.486 1.512 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.875 -9.370 1.164 1.00 0.00 H new ATOM 0 HG CYS A 31 4.192 -8.499 -1.475 1.00 0.00 H new ATOM 440 N ARG A 32 6.174 -5.895 0.304 1.00 0.00 N ATOM 441 CA ARG A 32 7.388 -5.170 -0.049 1.00 0.00 C ATOM 442 C ARG A 32 8.452 -6.123 -0.587 1.00 0.00 C ATOM 443 O ARG A 32 9.575 -6.165 -0.085 1.00 0.00 O ATOM 444 CB ARG A 32 7.931 -4.417 1.167 1.00 0.00 C ATOM 445 CG ARG A 32 6.897 -3.535 1.848 1.00 0.00 C ATOM 446 CD ARG A 32 6.587 -2.299 1.018 1.00 0.00 C ATOM 447 NE ARG A 32 6.263 -1.146 1.854 1.00 0.00 N ATOM 448 CZ ARG A 32 5.611 -0.077 1.411 1.00 0.00 C ATOM 449 NH1 ARG A 32 5.215 -0.015 0.147 1.00 0.00 N ATOM 450 NH2 ARG A 32 5.353 0.932 2.233 1.00 0.00 N ATOM 0 H ARG A 32 5.358 -5.649 -0.257 1.00 0.00 H new ATOM 0 HA ARG A 32 7.138 -4.452 -0.830 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.314 -5.138 1.889 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.774 -3.800 0.855 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.982 -4.104 2.011 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.264 -3.233 2.829 1.00 0.00 H new ATOM 0 HD2 ARG A 32 7.444 -2.061 0.388 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.751 -2.510 0.352 1.00 0.00 H new ATOM 0 HE ARG A 32 6.553 -1.163 2.832 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.411 -0.789 -0.487 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.714 0.807 -0.191 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.655 0.887 3.206 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.852 1.753 1.892 1.00 0.00 H new ATOM 464 N LYS A 33 8.091 -6.887 -1.612 1.00 0.00 N ATOM 465 CA LYS A 33 9.013 -7.839 -2.220 1.00 0.00 C ATOM 466 C LYS A 33 9.206 -7.539 -3.703 1.00 0.00 C ATOM 467 O LYS A 33 8.244 -7.269 -4.423 1.00 0.00 O ATOM 468 CB LYS A 33 8.494 -9.268 -2.042 1.00 0.00 C ATOM 469 CG LYS A 33 9.295 -10.306 -2.809 1.00 0.00 C ATOM 470 CD LYS A 33 8.735 -11.704 -2.606 1.00 0.00 C ATOM 471 CE LYS A 33 9.021 -12.598 -3.803 1.00 0.00 C ATOM 472 NZ LYS A 33 8.187 -12.231 -4.981 1.00 0.00 N ATOM 0 H LYS A 33 7.165 -6.865 -2.040 1.00 0.00 H new ATOM 0 HA LYS A 33 9.976 -7.743 -1.719 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.508 -9.521 -0.982 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.454 -9.311 -2.366 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.288 -10.061 -3.871 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.335 -10.279 -2.483 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.170 -12.145 -1.709 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.659 -11.646 -2.443 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.076 -12.524 -4.068 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.832 -13.637 -3.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.176 -13.020 -5.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.216 -12.029 -4.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.586 -11.387 -5.440 1.00 0.00 H new ATOM 486 N LYS A 34 10.455 -7.588 -4.154 1.00 0.00 N ATOM 487 CA LYS A 34 10.775 -7.324 -5.552 1.00 0.00 C ATOM 488 C LYS A 34 9.896 -8.158 -6.479 1.00 0.00 C ATOM 489 O LYS A 34 9.991 -9.386 -6.503 1.00 0.00 O ATOM 490 CB LYS A 34 12.250 -7.625 -5.824 1.00 0.00 C ATOM 491 CG LYS A 34 12.621 -7.569 -7.296 1.00 0.00 C ATOM 492 CD LYS A 34 12.433 -6.173 -7.866 1.00 0.00 C ATOM 493 CE LYS A 34 13.697 -5.339 -7.726 1.00 0.00 C ATOM 494 NZ LYS A 34 14.812 -5.880 -8.552 1.00 0.00 N ATOM 0 H LYS A 34 11.263 -7.808 -3.571 1.00 0.00 H new ATOM 0 HA LYS A 34 10.583 -6.269 -5.750 1.00 0.00 H new ATOM 0 HB2 LYS A 34 12.865 -6.911 -5.276 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.488 -8.615 -5.435 1.00 0.00 H new ATOM 0 HG2 LYS A 34 13.659 -7.878 -7.423 1.00 0.00 H new ATOM 0 HG3 LYS A 34 12.007 -8.276 -7.854 1.00 0.00 H new ATOM 0 HD2 LYS A 34 12.156 -6.243 -8.918 1.00 0.00 H new ATOM 0 HD3 LYS A 34 11.610 -5.677 -7.352 1.00 0.00 H new ATOM 0 HE2 LYS A 34 13.489 -4.311 -8.024 1.00 0.00 H new ATOM 0 HE3 LYS A 34 14.000 -5.312 -6.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 15.497 -5.123 -8.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 15.284 -6.650 -8.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 14.434 -6.246 -9.449 1.00 0.00 H new ATOM 508 N VAL A 35 9.041 -7.484 -7.241 1.00 0.00 N ATOM 509 CA VAL A 35 8.147 -8.163 -8.172 1.00 0.00 C ATOM 510 C VAL A 35 8.637 -8.021 -9.608 1.00 0.00 C ATOM 511 O VAL A 35 8.498 -8.938 -10.416 1.00 0.00 O ATOM 512 CB VAL A 35 6.711 -7.613 -8.073 1.00 0.00 C ATOM 513 CG1 VAL A 35 6.249 -7.583 -6.625 1.00 0.00 C ATOM 514 CG2 VAL A 35 6.629 -6.228 -8.697 1.00 0.00 C ATOM 0 H VAL A 35 8.948 -6.468 -7.232 1.00 0.00 H new ATOM 0 HA VAL A 35 8.144 -9.217 -7.896 1.00 0.00 H new ATOM 0 HB VAL A 35 6.046 -8.277 -8.626 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.233 -7.192 -6.575 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.269 -8.593 -6.216 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.913 -6.943 -6.044 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.608 -5.854 -8.619 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.305 -5.552 -8.173 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.915 -6.285 -9.747 1.00 0.00 H new ATOM 524 N GLY A 36 9.212 -6.863 -9.919 1.00 0.00 N ATOM 525 CA GLY A 36 9.715 -6.621 -11.259 1.00 0.00 C ATOM 526 C GLY A 36 8.662 -6.852 -12.324 1.00 0.00 C ATOM 527 O GLY A 36 7.710 -6.080 -12.444 1.00 0.00 O ATOM 0 H GLY A 36 9.338 -6.089 -9.267 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.078 -5.596 -11.328 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.567 -7.274 -11.447 1.00 0.00 H new ATOM 531 N LEU A 37 8.831 -7.916 -13.101 1.00 0.00 N ATOM 532 CA LEU A 37 7.888 -8.246 -14.163 1.00 0.00 C ATOM 533 C LEU A 37 6.648 -8.930 -13.597 1.00 0.00 C ATOM 534 O LEU A 37 5.554 -8.815 -14.152 1.00 0.00 O ATOM 535 CB LEU A 37 8.554 -9.152 -15.201 1.00 0.00 C ATOM 536 CG LEU A 37 9.389 -8.446 -16.270 1.00 0.00 C ATOM 537 CD1 LEU A 37 8.506 -7.568 -17.144 1.00 0.00 C ATOM 538 CD2 LEU A 37 10.493 -7.620 -15.626 1.00 0.00 C ATOM 0 H LEU A 37 9.613 -8.565 -13.015 1.00 0.00 H new ATOM 0 HA LEU A 37 7.581 -7.317 -14.644 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.195 -9.861 -14.677 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.777 -9.732 -15.699 1.00 0.00 H new ATOM 0 HG LEU A 37 9.851 -9.205 -16.901 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.118 -7.074 -17.899 1.00 0.00 H new ATOM 0 HD12 LEU A 37 7.752 -8.184 -17.634 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.015 -6.816 -16.526 1.00 0.00 H new ATOM 0 HD21 LEU A 37 11.077 -7.125 -16.402 1.00 0.00 H new ATOM 0 HD22 LEU A 37 10.051 -6.870 -14.970 1.00 0.00 H new ATOM 0 HD23 LEU A 37 11.143 -8.273 -15.044 1.00 0.00 H new ATOM 550 N THR A 38 6.824 -9.641 -12.488 1.00 0.00 N ATOM 551 CA THR A 38 5.720 -10.343 -11.846 1.00 0.00 C ATOM 552 C THR A 38 4.926 -9.407 -10.942 1.00 0.00 C ATOM 553 O THR A 38 4.372 -9.829 -9.927 1.00 0.00 O ATOM 554 CB THR A 38 6.221 -11.538 -11.014 1.00 0.00 C ATOM 555 OG1 THR A 38 7.234 -11.107 -10.098 1.00 0.00 O ATOM 556 CG2 THR A 38 6.777 -12.629 -11.916 1.00 0.00 C ATOM 0 H THR A 38 7.722 -9.746 -12.015 1.00 0.00 H new ATOM 0 HA THR A 38 5.074 -10.711 -12.643 1.00 0.00 H new ATOM 0 HB THR A 38 5.377 -11.944 -10.456 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.319 -10.132 -10.139 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.125 -13.463 -11.306 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.996 -12.975 -12.592 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.610 -12.232 -12.497 1.00 0.00 H new ATOM 564 N GLY A 39 4.873 -8.132 -11.316 1.00 0.00 N ATOM 565 CA GLY A 39 4.144 -7.156 -10.528 1.00 0.00 C ATOM 566 C GLY A 39 2.662 -7.143 -10.848 1.00 0.00 C ATOM 567 O GLY A 39 2.251 -7.553 -11.934 1.00 0.00 O ATOM 0 H GLY A 39 5.323 -7.758 -12.152 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.282 -7.373 -9.469 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.560 -6.165 -10.707 1.00 0.00 H new ATOM 571 N PHE A 40 1.858 -6.672 -9.901 1.00 0.00 N ATOM 572 CA PHE A 40 0.413 -6.610 -10.087 1.00 0.00 C ATOM 573 C PHE A 40 -0.126 -5.234 -9.707 1.00 0.00 C ATOM 574 O PHE A 40 0.027 -4.788 -8.570 1.00 0.00 O ATOM 575 CB PHE A 40 -0.277 -7.689 -9.249 1.00 0.00 C ATOM 576 CG PHE A 40 -1.409 -8.370 -9.964 1.00 0.00 C ATOM 577 CD1 PHE A 40 -2.694 -7.854 -9.905 1.00 0.00 C ATOM 578 CD2 PHE A 40 -1.189 -9.526 -10.695 1.00 0.00 C ATOM 579 CE1 PHE A 40 -3.737 -8.479 -10.561 1.00 0.00 C ATOM 580 CE2 PHE A 40 -2.229 -10.155 -11.354 1.00 0.00 C ATOM 581 CZ PHE A 40 -3.504 -9.630 -11.287 1.00 0.00 C ATOM 0 H PHE A 40 2.182 -6.328 -8.997 1.00 0.00 H new ATOM 0 HA PHE A 40 0.200 -6.786 -11.141 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.460 -8.437 -8.956 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.656 -7.239 -8.332 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.882 -6.953 -9.340 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.193 -9.941 -10.751 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.734 -8.067 -10.506 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -2.044 -11.056 -11.920 1.00 0.00 H new ATOM 0 HZ PHE A 40 -4.318 -10.119 -11.802 1.00 0.00 H new ATOM 591 N ASP A 41 -0.756 -4.566 -10.667 1.00 0.00 N ATOM 592 CA ASP A 41 -1.318 -3.241 -10.435 1.00 0.00 C ATOM 593 C ASP A 41 -2.801 -3.332 -10.093 1.00 0.00 C ATOM 594 O ASP A 41 -3.622 -3.698 -10.935 1.00 0.00 O ATOM 595 CB ASP A 41 -1.119 -2.356 -11.666 1.00 0.00 C ATOM 596 CG ASP A 41 -1.417 -3.088 -12.960 1.00 0.00 C ATOM 597 OD1 ASP A 41 -0.720 -4.083 -13.253 1.00 0.00 O ATOM 598 OD2 ASP A 41 -2.347 -2.668 -13.678 1.00 0.00 O ATOM 0 H ASP A 41 -0.890 -4.921 -11.614 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.795 -2.795 -9.589 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.765 -1.482 -11.590 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.092 -1.992 -11.686 1.00 0.00 H new ATOM 603 N CYS A 42 -3.139 -2.998 -8.852 1.00 0.00 N ATOM 604 CA CYS A 42 -4.523 -3.044 -8.397 1.00 0.00 C ATOM 605 C CYS A 42 -5.261 -1.760 -8.769 1.00 0.00 C ATOM 606 O CYS A 42 -4.644 -0.769 -9.160 1.00 0.00 O ATOM 607 CB CYS A 42 -4.578 -3.255 -6.883 1.00 0.00 C ATOM 608 SG CYS A 42 -6.244 -3.619 -6.242 1.00 0.00 S ATOM 0 H CYS A 42 -2.472 -2.692 -8.143 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.014 -3.882 -8.892 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.911 -4.075 -6.617 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.197 -2.361 -6.388 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.365 -4.899 -6.051 1.00 0.00 H new ATOM 613 N ARG A 43 -6.584 -1.787 -8.645 1.00 0.00 N ATOM 614 CA ARG A 43 -7.405 -0.627 -8.968 1.00 0.00 C ATOM 615 C ARG A 43 -7.180 0.497 -7.961 1.00 0.00 C ATOM 616 O ARG A 43 -7.285 1.677 -8.298 1.00 0.00 O ATOM 617 CB ARG A 43 -8.885 -1.015 -8.994 1.00 0.00 C ATOM 618 CG ARG A 43 -9.228 -2.041 -10.061 1.00 0.00 C ATOM 619 CD ARG A 43 -9.522 -1.377 -11.397 1.00 0.00 C ATOM 620 NE ARG A 43 -10.949 -1.123 -11.579 1.00 0.00 N ATOM 621 CZ ARG A 43 -11.787 -1.997 -12.125 1.00 0.00 C ATOM 622 NH1 ARG A 43 -11.345 -3.176 -12.538 1.00 0.00 N ATOM 623 NH2 ARG A 43 -13.072 -1.692 -12.256 1.00 0.00 N ATOM 0 H ARG A 43 -7.110 -2.600 -8.323 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.112 -0.270 -9.955 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -9.165 -1.411 -8.018 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -9.484 -0.119 -9.158 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.399 -2.740 -10.175 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.094 -2.622 -9.744 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -8.975 -0.436 -11.463 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -9.161 -2.013 -12.205 1.00 0.00 H new ATOM 0 HE ARG A 43 -11.322 -0.225 -11.270 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -10.358 -3.415 -12.437 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -11.991 -3.845 -12.957 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -13.416 -0.786 -11.937 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -13.715 -2.363 -12.675 1.00 0.00 H new ATOM 637 N CYS A 44 -6.870 0.123 -6.725 1.00 0.00 N ATOM 638 CA CYS A 44 -6.631 1.098 -5.668 1.00 0.00 C ATOM 639 C CYS A 44 -5.347 1.881 -5.930 1.00 0.00 C ATOM 640 O CYS A 44 -4.973 2.759 -5.154 1.00 0.00 O ATOM 641 CB CYS A 44 -6.546 0.399 -4.309 1.00 0.00 C ATOM 642 SG CYS A 44 -5.088 -0.676 -4.116 1.00 0.00 S ATOM 0 H CYS A 44 -6.778 -0.849 -6.430 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.467 1.797 -5.658 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.533 1.155 -3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.446 -0.198 -4.162 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.329 -1.834 -4.655 1.00 0.00 H new ATOM 647 N GLY A 45 -4.676 1.555 -7.031 1.00 0.00 N ATOM 648 CA GLY A 45 -3.442 2.236 -7.377 1.00 0.00 C ATOM 649 C GLY A 45 -2.264 1.756 -6.553 1.00 0.00 C ATOM 650 O GLY A 45 -1.500 2.561 -6.023 1.00 0.00 O ATOM 0 H GLY A 45 -4.965 0.831 -7.689 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.229 2.080 -8.435 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.570 3.309 -7.232 1.00 0.00 H new ATOM 654 N ASN A 46 -2.118 0.439 -6.443 1.00 0.00 N ATOM 655 CA ASN A 46 -1.026 -0.148 -5.675 1.00 0.00 C ATOM 656 C ASN A 46 -0.367 -1.285 -6.449 1.00 0.00 C ATOM 657 O ASN A 46 -0.901 -1.759 -7.453 1.00 0.00 O ATOM 658 CB ASN A 46 -1.540 -0.662 -4.329 1.00 0.00 C ATOM 659 CG ASN A 46 -1.498 0.402 -3.249 1.00 0.00 C ATOM 660 OD1 ASN A 46 -0.565 1.203 -3.187 1.00 0.00 O ATOM 661 ND2 ASN A 46 -2.512 0.415 -2.392 1.00 0.00 N ATOM 0 H ASN A 46 -2.742 -0.242 -6.876 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.281 0.627 -5.499 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.564 -1.017 -4.446 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.940 -1.517 -4.017 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.539 1.108 -1.644 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.264 -0.268 -2.481 1.00 0.00 H new ATOM 668 N LEU A 47 0.796 -1.719 -5.976 1.00 0.00 N ATOM 669 CA LEU A 47 1.529 -2.803 -6.622 1.00 0.00 C ATOM 670 C LEU A 47 1.588 -4.033 -5.722 1.00 0.00 C ATOM 671 O LEU A 47 1.829 -3.924 -4.520 1.00 0.00 O ATOM 672 CB LEU A 47 2.945 -2.346 -6.976 1.00 0.00 C ATOM 673 CG LEU A 47 3.911 -3.443 -7.425 1.00 0.00 C ATOM 674 CD1 LEU A 47 3.438 -4.073 -8.725 1.00 0.00 C ATOM 675 CD2 LEU A 47 5.318 -2.884 -7.582 1.00 0.00 C ATOM 0 H LEU A 47 1.252 -1.337 -5.147 1.00 0.00 H new ATOM 0 HA LEU A 47 1.001 -3.072 -7.537 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.877 -1.602 -7.770 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.372 -1.847 -6.106 1.00 0.00 H new ATOM 0 HG LEU A 47 3.932 -4.217 -6.658 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.138 -4.851 -9.028 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.450 -4.511 -8.579 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.386 -3.310 -9.501 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.992 -3.679 -7.902 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.313 -2.090 -8.329 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.658 -2.482 -6.628 1.00 0.00 H new ATOM 687 N PHE A 48 1.370 -5.203 -6.313 1.00 0.00 N ATOM 688 CA PHE A 48 1.400 -6.454 -5.565 1.00 0.00 C ATOM 689 C PHE A 48 2.157 -7.531 -6.337 1.00 0.00 C ATOM 690 O PHE A 48 2.195 -7.518 -7.568 1.00 0.00 O ATOM 691 CB PHE A 48 -0.024 -6.930 -5.268 1.00 0.00 C ATOM 692 CG PHE A 48 -0.864 -5.903 -4.565 1.00 0.00 C ATOM 693 CD1 PHE A 48 -1.542 -4.931 -5.284 1.00 0.00 C ATOM 694 CD2 PHE A 48 -0.978 -5.909 -3.184 1.00 0.00 C ATOM 695 CE1 PHE A 48 -2.315 -3.985 -4.639 1.00 0.00 C ATOM 696 CE2 PHE A 48 -1.750 -4.965 -2.533 1.00 0.00 C ATOM 697 CZ PHE A 48 -2.420 -4.002 -3.262 1.00 0.00 C ATOM 0 H PHE A 48 1.171 -5.311 -7.308 1.00 0.00 H new ATOM 0 HA PHE A 48 1.919 -6.273 -4.624 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.509 -7.206 -6.204 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.023 -7.831 -4.656 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.465 -4.913 -6.361 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.457 -6.661 -2.609 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.837 -3.232 -5.211 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.829 -4.980 -1.456 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.025 -3.264 -2.756 1.00 0.00 H new ATOM 707 N CYS A 49 2.758 -8.463 -5.605 1.00 0.00 N ATOM 708 CA CYS A 49 3.516 -9.547 -6.218 1.00 0.00 C ATOM 709 C CYS A 49 2.585 -10.654 -6.704 1.00 0.00 C ATOM 710 O CYS A 49 3.012 -11.786 -6.925 1.00 0.00 O ATOM 711 CB CYS A 49 4.528 -10.117 -5.223 1.00 0.00 C ATOM 712 SG CYS A 49 3.777 -10.816 -3.717 1.00 0.00 S ATOM 0 H CYS A 49 2.735 -8.489 -4.586 1.00 0.00 H new ATOM 0 HA CYS A 49 4.051 -9.142 -7.077 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.112 -10.893 -5.719 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.224 -9.328 -4.937 1.00 0.00 H new ATOM 0 HG CYS A 49 4.249 -10.203 -2.672 1.00 0.00 H new ATOM 717 N GLY A 50 1.309 -10.317 -6.868 1.00 0.00 N ATOM 718 CA GLY A 50 0.337 -11.293 -7.327 1.00 0.00 C ATOM 719 C GLY A 50 -0.214 -12.138 -6.195 1.00 0.00 C ATOM 720 O GLY A 50 -1.352 -12.606 -6.257 1.00 0.00 O ATOM 0 H GLY A 50 0.931 -9.386 -6.691 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.484 -10.777 -7.825 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.801 -11.943 -8.069 1.00 0.00 H new ATOM 724 N LEU A 51 0.594 -12.336 -5.160 1.00 0.00 N ATOM 725 CA LEU A 51 0.181 -13.132 -4.009 1.00 0.00 C ATOM 726 C LEU A 51 -0.781 -12.349 -3.122 1.00 0.00 C ATOM 727 O LEU A 51 -1.559 -12.932 -2.366 1.00 0.00 O ATOM 728 CB LEU A 51 1.404 -13.565 -3.198 1.00 0.00 C ATOM 729 CG LEU A 51 2.260 -14.672 -3.814 1.00 0.00 C ATOM 730 CD1 LEU A 51 3.201 -14.099 -4.862 1.00 0.00 C ATOM 731 CD2 LEU A 51 3.044 -15.403 -2.733 1.00 0.00 C ATOM 0 H LEU A 51 1.539 -11.957 -5.094 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.335 -14.019 -4.378 1.00 0.00 H new ATOM 0 HB2 LEU A 51 2.036 -12.692 -3.037 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.065 -13.899 -2.217 1.00 0.00 H new ATOM 0 HG LEU A 51 1.598 -15.387 -4.302 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.802 -14.902 -5.289 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.620 -13.622 -5.651 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.857 -13.362 -4.398 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.648 -16.188 -3.189 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.695 -14.698 -2.216 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.351 -15.847 -2.019 1.00 0.00 H new ATOM 743 N HIS A 52 -0.724 -11.025 -3.220 1.00 0.00 N ATOM 744 CA HIS A 52 -1.592 -10.161 -2.428 1.00 0.00 C ATOM 745 C HIS A 52 -2.501 -9.331 -3.329 1.00 0.00 C ATOM 746 O HIS A 52 -3.393 -8.630 -2.851 1.00 0.00 O ATOM 747 CB HIS A 52 -0.757 -9.240 -1.538 1.00 0.00 C ATOM 748 CG HIS A 52 0.097 -9.974 -0.551 1.00 0.00 C ATOM 749 ND1 HIS A 52 -0.231 -10.642 0.580 1.00 0.00 N flip ATOM 750 CD2 HIS A 52 1.467 -10.076 -0.670 1.00 0.00 C flip ATOM 751 CE1 HIS A 52 0.934 -11.132 1.116 1.00 0.00 C flip ATOM 752 NE2 HIS A 52 1.944 -10.777 0.343 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.086 -10.527 -3.840 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.216 -10.795 -1.797 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -0.119 -8.620 -2.168 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.424 -8.567 -0.999 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -1.169 -10.759 0.963 1.00 0.00 H new ATOM 0 HD2 HIS A 52 2.058 -9.649 -1.467 1.00 0.00 H new ATOM 0 HE1 HIS A 52 1.012 -11.713 2.023 1.00 0.00 H new ATOM 760 N ARG A 53 -2.268 -9.414 -4.635 1.00 0.00 N ATOM 761 CA ARG A 53 -3.064 -8.669 -5.602 1.00 0.00 C ATOM 762 C ARG A 53 -4.536 -8.661 -5.203 1.00 0.00 C ATOM 763 O ARG A 53 -5.165 -7.604 -5.132 1.00 0.00 O ATOM 764 CB ARG A 53 -2.906 -9.274 -6.999 1.00 0.00 C ATOM 765 CG ARG A 53 -3.475 -10.678 -7.121 1.00 0.00 C ATOM 766 CD ARG A 53 -3.081 -11.326 -8.440 1.00 0.00 C ATOM 767 NE ARG A 53 -4.024 -12.366 -8.842 1.00 0.00 N ATOM 768 CZ ARG A 53 -5.265 -12.118 -9.243 1.00 0.00 C ATOM 769 NH1 ARG A 53 -5.712 -10.871 -9.295 1.00 0.00 N ATOM 770 NH2 ARG A 53 -6.063 -13.119 -9.593 1.00 0.00 N ATOM 0 H ARG A 53 -1.534 -9.990 -5.047 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.704 -7.640 -5.616 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.399 -8.627 -7.724 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.848 -9.296 -7.259 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.118 -11.290 -6.293 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.562 -10.640 -7.043 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.029 -10.564 -9.217 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.084 -11.756 -8.349 1.00 0.00 H new ATOM 0 HE ARG A 53 -3.712 -13.337 -8.813 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -5.102 -10.099 -9.027 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -6.666 -10.684 -9.604 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.723 -14.080 -9.554 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -7.016 -12.927 -9.901 1.00 0.00 H new ATOM 784 N TYR A 54 -5.081 -9.844 -4.944 1.00 0.00 N ATOM 785 CA TYR A 54 -6.480 -9.974 -4.555 1.00 0.00 C ATOM 786 C TYR A 54 -6.895 -8.835 -3.628 1.00 0.00 C ATOM 787 O TYR A 54 -6.061 -8.237 -2.949 1.00 0.00 O ATOM 788 CB TYR A 54 -6.717 -11.319 -3.867 1.00 0.00 C ATOM 789 CG TYR A 54 -6.216 -12.503 -4.663 1.00 0.00 C ATOM 790 CD1 TYR A 54 -4.875 -12.864 -4.638 1.00 0.00 C ATOM 791 CD2 TYR A 54 -7.084 -13.261 -5.439 1.00 0.00 C ATOM 792 CE1 TYR A 54 -4.412 -13.945 -5.364 1.00 0.00 C ATOM 793 CE2 TYR A 54 -6.631 -14.344 -6.167 1.00 0.00 C ATOM 794 CZ TYR A 54 -5.294 -14.682 -6.127 1.00 0.00 C ATOM 795 OH TYR A 54 -4.838 -15.759 -6.850 1.00 0.00 O ATOM 0 H TYR A 54 -4.575 -10.728 -4.996 1.00 0.00 H new ATOM 0 HA TYR A 54 -7.088 -9.924 -5.458 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.225 -11.312 -2.894 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -7.785 -11.441 -3.684 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -4.182 -12.290 -4.041 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -8.131 -12.999 -5.474 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -3.366 -14.211 -5.334 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.320 -14.923 -6.764 1.00 0.00 H new ATOM 0 HH TYR A 54 -5.586 -16.170 -7.332 1.00 0.00 H new ATOM 805 N SER A 55 -8.191 -8.542 -3.606 1.00 0.00 N ATOM 806 CA SER A 55 -8.719 -7.474 -2.765 1.00 0.00 C ATOM 807 C SER A 55 -8.862 -7.940 -1.320 1.00 0.00 C ATOM 808 O SER A 55 -8.717 -7.153 -0.385 1.00 0.00 O ATOM 809 CB SER A 55 -10.073 -7.000 -3.296 1.00 0.00 C ATOM 810 OG SER A 55 -10.995 -8.074 -3.374 1.00 0.00 O ATOM 0 H SER A 55 -8.895 -9.029 -4.161 1.00 0.00 H new ATOM 0 HA SER A 55 -8.015 -6.643 -2.792 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.471 -6.222 -2.644 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.945 -6.555 -4.282 1.00 0.00 H new ATOM 0 HG SER A 55 -11.853 -7.745 -3.714 1.00 0.00 H new ATOM 816 N ASP A 56 -9.146 -9.226 -1.145 1.00 0.00 N ATOM 817 CA ASP A 56 -9.308 -9.799 0.186 1.00 0.00 C ATOM 818 C ASP A 56 -7.985 -10.358 0.701 1.00 0.00 C ATOM 819 O ASP A 56 -7.960 -11.175 1.622 1.00 0.00 O ATOM 820 CB ASP A 56 -10.368 -10.902 0.164 1.00 0.00 C ATOM 821 CG ASP A 56 -11.604 -10.501 -0.616 1.00 0.00 C ATOM 822 OD1 ASP A 56 -12.380 -9.663 -0.110 1.00 0.00 O ATOM 823 OD2 ASP A 56 -11.796 -11.025 -1.733 1.00 0.00 O ATOM 0 H ASP A 56 -9.269 -9.891 -1.908 1.00 0.00 H new ATOM 0 HA ASP A 56 -9.634 -9.006 0.859 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -9.941 -11.803 -0.276 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.652 -11.150 1.187 1.00 0.00 H new ATOM 828 N LYS A 57 -6.887 -9.914 0.100 1.00 0.00 N ATOM 829 CA LYS A 57 -5.560 -10.368 0.497 1.00 0.00 C ATOM 830 C LYS A 57 -4.742 -9.218 1.077 1.00 0.00 C ATOM 831 O LYS A 57 -3.955 -9.409 2.005 1.00 0.00 O ATOM 832 CB LYS A 57 -4.826 -10.976 -0.701 1.00 0.00 C ATOM 833 CG LYS A 57 -5.259 -12.396 -1.022 1.00 0.00 C ATOM 834 CD LYS A 57 -4.878 -13.360 0.089 1.00 0.00 C ATOM 835 CE LYS A 57 -5.244 -14.793 -0.266 1.00 0.00 C ATOM 836 NZ LYS A 57 -6.719 -14.984 -0.349 1.00 0.00 N ATOM 0 H LYS A 57 -6.890 -9.239 -0.665 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.680 -11.130 1.267 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.993 -10.348 -1.576 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.754 -10.968 -0.502 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.338 -12.423 -1.174 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.798 -12.716 -1.956 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.807 -13.293 0.278 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.383 -13.072 1.011 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.789 -15.058 -1.220 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.832 -15.469 0.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.932 -15.996 -0.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.165 -14.628 0.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.091 -14.462 -1.168 1.00 0.00 H new ATOM 850 N HIS A 58 -4.934 -8.024 0.526 1.00 0.00 N ATOM 851 CA HIS A 58 -4.215 -6.843 0.990 1.00 0.00 C ATOM 852 C HIS A 58 -5.185 -5.786 1.509 1.00 0.00 C ATOM 853 O HIS A 58 -4.827 -4.618 1.651 1.00 0.00 O ATOM 854 CB HIS A 58 -3.364 -6.261 -0.139 1.00 0.00 C ATOM 855 CG HIS A 58 -4.168 -5.599 -1.215 1.00 0.00 C ATOM 856 ND1 HIS A 58 -4.245 -6.084 -2.503 1.00 0.00 N ATOM 857 CD2 HIS A 58 -4.934 -4.483 -1.188 1.00 0.00 C ATOM 858 CE1 HIS A 58 -5.022 -5.294 -3.223 1.00 0.00 C ATOM 859 NE2 HIS A 58 -5.454 -4.316 -2.447 1.00 0.00 N ATOM 0 H HIS A 58 -5.581 -7.849 -0.242 1.00 0.00 H new ATOM 0 HA HIS A 58 -3.561 -7.144 1.808 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.666 -5.536 0.280 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.767 -7.059 -0.581 1.00 0.00 H new ATOM 0 HD1 HIS A 58 -3.776 -6.922 -2.847 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.104 -3.843 -0.335 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.263 -5.425 -4.268 1.00 0.00 H new ATOM 867 N ASN A 59 -6.415 -6.204 1.788 1.00 0.00 N ATOM 868 CA ASN A 59 -7.437 -5.293 2.289 1.00 0.00 C ATOM 869 C ASN A 59 -7.627 -4.114 1.340 1.00 0.00 C ATOM 870 O ASN A 59 -7.540 -2.955 1.747 1.00 0.00 O ATOM 871 CB ASN A 59 -7.059 -4.785 3.682 1.00 0.00 C ATOM 872 CG ASN A 59 -6.464 -5.875 4.553 1.00 0.00 C ATOM 873 OD1 ASN A 59 -5.151 -6.051 4.466 1.00 0.00 O flip ATOM 874 ND2 ASN A 59 -7.178 -6.550 5.295 1.00 0.00 N flip ATOM 0 H ASN A 59 -6.728 -7.168 1.676 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.377 -5.841 2.352 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -6.343 -3.969 3.586 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -7.944 -4.377 4.170 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -8.183 -6.379 5.329 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -6.764 -7.280 5.875 1.00 0.00 H new ATOM 881 N CYS A 60 -7.888 -4.417 0.073 1.00 0.00 N ATOM 882 CA CYS A 60 -8.091 -3.384 -0.935 1.00 0.00 C ATOM 883 C CYS A 60 -9.211 -2.434 -0.523 1.00 0.00 C ATOM 884 O CYS A 60 -10.368 -2.827 -0.369 1.00 0.00 O ATOM 885 CB CYS A 60 -8.418 -4.019 -2.288 1.00 0.00 C ATOM 886 SG CYS A 60 -8.421 -2.844 -3.680 1.00 0.00 S ATOM 0 H CYS A 60 -7.964 -5.371 -0.280 1.00 0.00 H new ATOM 0 HA CYS A 60 -7.167 -2.812 -1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.692 -4.806 -2.493 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -9.396 -4.495 -2.227 1.00 0.00 H new ATOM 0 HG CYS A 60 -7.582 -3.245 -4.588 1.00 0.00 H new ATOM 891 N PRO A 61 -8.862 -1.152 -0.339 1.00 0.00 N ATOM 892 CA PRO A 61 -9.824 -0.119 0.058 1.00 0.00 C ATOM 893 C PRO A 61 -10.814 0.209 -1.055 1.00 0.00 C ATOM 894 O PRO A 61 -11.973 0.532 -0.792 1.00 0.00 O ATOM 895 CB PRO A 61 -8.938 1.093 0.359 1.00 0.00 C ATOM 896 CG PRO A 61 -7.710 0.876 -0.456 1.00 0.00 C ATOM 897 CD PRO A 61 -7.502 -0.612 -0.504 1.00 0.00 C ATOM 0 HA PRO A 61 -10.438 -0.436 0.901 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.435 2.024 0.086 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.702 1.157 1.421 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.830 1.286 -1.459 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.851 1.376 -0.008 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -7.057 -0.925 -1.448 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.836 -0.951 0.290 1.00 0.00 H new ATOM 905 N TYR A 62 -10.351 0.122 -2.297 1.00 0.00 N ATOM 906 CA TYR A 62 -11.197 0.411 -3.449 1.00 0.00 C ATOM 907 C TYR A 62 -12.559 -0.262 -3.308 1.00 0.00 C ATOM 908 O TYR A 62 -12.784 -1.046 -2.386 1.00 0.00 O ATOM 909 CB TYR A 62 -10.516 -0.055 -4.737 1.00 0.00 C ATOM 910 CG TYR A 62 -10.521 0.984 -5.835 1.00 0.00 C ATOM 911 CD1 TYR A 62 -10.152 2.299 -5.576 1.00 0.00 C ATOM 912 CD2 TYR A 62 -10.897 0.653 -7.131 1.00 0.00 C ATOM 913 CE1 TYR A 62 -10.157 3.252 -6.576 1.00 0.00 C ATOM 914 CE2 TYR A 62 -10.902 1.599 -8.137 1.00 0.00 C ATOM 915 CZ TYR A 62 -10.532 2.897 -7.855 1.00 0.00 C ATOM 916 OH TYR A 62 -10.538 3.843 -8.855 1.00 0.00 O ATOM 0 H TYR A 62 -9.395 -0.146 -2.532 1.00 0.00 H new ATOM 0 HA TYR A 62 -11.349 1.489 -3.495 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -9.485 -0.330 -4.514 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -11.015 -0.954 -5.097 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -9.856 2.580 -4.576 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -11.190 -0.362 -7.356 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -9.869 4.270 -6.358 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.194 1.324 -9.140 1.00 0.00 H new ATOM 0 HH TYR A 62 -10.826 3.429 -9.695 1.00 0.00 H new ATOM 926 N ASP A 63 -13.463 0.051 -4.229 1.00 0.00 N ATOM 927 CA ASP A 63 -14.803 -0.524 -4.210 1.00 0.00 C ATOM 928 C ASP A 63 -15.219 -0.980 -5.606 1.00 0.00 C ATOM 929 O ASP A 63 -16.376 -1.331 -5.836 1.00 0.00 O ATOM 930 CB ASP A 63 -15.810 0.493 -3.672 1.00 0.00 C ATOM 931 CG ASP A 63 -16.000 0.382 -2.172 1.00 0.00 C ATOM 932 OD1 ASP A 63 -16.181 -0.751 -1.679 1.00 0.00 O ATOM 933 OD2 ASP A 63 -15.967 1.429 -1.490 1.00 0.00 O ATOM 0 H ASP A 63 -13.293 0.699 -4.998 1.00 0.00 H new ATOM 0 HA ASP A 63 -14.789 -1.393 -3.552 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -15.473 1.500 -3.919 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -16.769 0.348 -4.169 1.00 0.00 H new