USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 369 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 50 LYS NZ :NH3+ 146:sc= -2.78! (180deg=-4.6!) USER MOD Set 1.2: A 71 LYS NZ :NH3+ -116:sc= 0 (180deg=-0.238) USER MOD Set 2.1: A 43 CYS SG : rot 21:sc= 0.633 USER MOD Set 2.2: A 45 HIS :FLIP no HE2:sc= -1.62 F(o=-5.5!,f=-1.5) USER MOD Set 2.3: A 59 CYS SG : rot 50:sc= 0.569! USER MOD Set 2.4: A 62 CYS SG : rot 172:sc= -1.04 USER MOD Set 3.1: A 28 CYS SG : rot -10:sc= 2.09 USER MOD Set 3.2: A 31 CYS SG : rot -55:sc= 1.06 USER MOD Set 3.3: A 49 CYS SG : rot -88:sc= -0.94 USER MOD Set 3.4: A 52 CYS SG : rot 144:sc= 0.969 USER MOD Single : A 29 LYS NZ :NH3+ 176:sc= -0.31 (180deg=-0.352) USER MOD Single : A 32 MET CE :methyl 178:sc= -0.0232 (180deg=-0.0316) USER MOD Single : A 35 ASN : amide:sc= -0.152 X(o=-0.15,f=0) USER MOD Single : A 48 THR OG1 : rot -114:sc= 1.09 USER MOD Single : A 51 GLN :FLIP amide:sc= -0.247 F(o=-1.5,f=-0.25) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 41:sc= 0.00878 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 168:sc= 0.274 (180deg=0.208) USER MOD Single : A 70 GLN : amide:sc= -1.76 X(o=-1.8,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 396 N LEU A 27 -0.268 -1.858 6.032 1.00 0.00 N ATOM 397 CA LEU A 27 -0.520 -0.422 5.983 1.00 0.00 C ATOM 398 C LEU A 27 0.466 0.335 6.867 1.00 0.00 C ATOM 399 O LEU A 27 1.244 -0.269 7.606 1.00 0.00 O ATOM 400 CB LEU A 27 -1.953 -0.120 6.423 1.00 0.00 C ATOM 401 CG LEU A 27 -2.204 -0.113 7.932 1.00 0.00 C ATOM 402 CD1 LEU A 27 -1.204 -1.010 8.644 1.00 0.00 C ATOM 403 CD2 LEU A 27 -2.134 1.306 8.477 1.00 0.00 C ATOM 0 HA LEU A 27 -0.385 -0.090 4.954 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.237 0.853 6.023 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.615 -0.857 5.968 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.205 -0.503 8.117 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.398 -0.992 9.716 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.303 -2.031 8.274 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.193 -0.651 8.453 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.315 1.292 9.552 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.146 1.723 8.281 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.891 1.921 7.990 1.00 0.00 H new ATOM 415 N CYS A 28 0.427 1.661 6.787 1.00 0.00 N ATOM 416 CA CYS A 28 1.315 2.502 7.581 1.00 0.00 C ATOM 417 C CYS A 28 1.451 1.961 9.001 1.00 0.00 C ATOM 418 O CYS A 28 0.501 1.415 9.563 1.00 0.00 O ATOM 419 CB CYS A 28 0.792 3.939 7.618 1.00 0.00 C ATOM 420 SG CYS A 28 2.016 5.162 8.189 1.00 0.00 S ATOM 0 H CYS A 28 -0.210 2.176 6.180 1.00 0.00 H new ATOM 0 HA CYS A 28 2.299 2.493 7.112 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.455 4.217 6.620 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.079 3.980 8.272 1.00 0.00 H new ATOM 0 HG CYS A 28 3.057 4.545 8.665 1.00 0.00 H new ATOM 425 N LYS A 29 2.639 2.116 9.576 1.00 0.00 N ATOM 426 CA LYS A 29 2.900 1.646 10.931 1.00 0.00 C ATOM 427 C LYS A 29 2.865 2.802 11.925 1.00 0.00 C ATOM 428 O LYS A 29 2.460 2.632 13.075 1.00 0.00 O ATOM 429 CB LYS A 29 4.259 0.945 10.996 1.00 0.00 C ATOM 430 CG LYS A 29 4.203 -0.526 10.623 1.00 0.00 C ATOM 431 CD LYS A 29 3.430 -0.746 9.333 1.00 0.00 C ATOM 432 CE LYS A 29 4.191 -0.211 8.129 1.00 0.00 C ATOM 433 NZ LYS A 29 3.920 -1.010 6.902 1.00 0.00 N ATOM 0 H LYS A 29 3.436 2.564 9.124 1.00 0.00 H new ATOM 0 HA LYS A 29 2.118 0.936 11.199 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.953 1.454 10.328 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.660 1.040 12.005 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.216 -0.913 10.512 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.734 -1.089 11.430 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.238 -1.811 9.200 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.460 -0.253 9.400 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.911 0.828 7.955 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.260 -0.222 8.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 4.403 -0.574 6.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.272 -1.980 7.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.896 -1.035 6.723 1.00 0.00 H new ATOM 447 N ILE A 30 3.290 3.977 11.473 1.00 0.00 N ATOM 448 CA ILE A 30 3.304 5.162 12.323 1.00 0.00 C ATOM 449 C ILE A 30 1.887 5.621 12.650 1.00 0.00 C ATOM 450 O ILE A 30 1.379 5.373 13.744 1.00 0.00 O ATOM 451 CB ILE A 30 4.067 6.323 11.658 1.00 0.00 C ATOM 452 CG1 ILE A 30 5.567 6.025 11.628 1.00 0.00 C ATOM 453 CG2 ILE A 30 3.795 7.626 12.395 1.00 0.00 C ATOM 454 CD1 ILE A 30 6.014 5.301 10.377 1.00 0.00 C ATOM 0 H ILE A 30 3.629 4.134 10.524 1.00 0.00 H new ATOM 0 HA ILE A 30 3.815 4.883 13.245 1.00 0.00 H new ATOM 0 HB ILE A 30 3.716 6.429 10.631 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.117 6.962 11.712 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.827 5.423 12.499 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.341 8.437 11.913 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.727 7.842 12.370 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.122 7.533 13.431 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.088 5.123 10.424 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.491 4.348 10.302 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.785 5.910 9.503 1.00 0.00 H new ATOM 466 N CYS A 31 1.252 6.289 11.693 1.00 0.00 N ATOM 467 CA CYS A 31 -0.108 6.782 11.877 1.00 0.00 C ATOM 468 C CYS A 31 -1.115 5.638 11.808 1.00 0.00 C ATOM 469 O CYS A 31 -2.167 5.684 12.445 1.00 0.00 O ATOM 470 CB CYS A 31 -0.440 7.833 10.816 1.00 0.00 C ATOM 471 SG CYS A 31 -0.764 7.142 9.161 1.00 0.00 S ATOM 0 H CYS A 31 1.658 6.502 10.782 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.171 7.240 12.864 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.314 8.397 11.140 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.388 8.539 10.748 1.00 0.00 H new ATOM 0 HG CYS A 31 0.247 6.414 8.789 1.00 0.00 H new ATOM 476 N MET A 32 -0.785 4.612 11.030 1.00 0.00 N ATOM 477 CA MET A 32 -1.660 3.455 10.879 1.00 0.00 C ATOM 478 C MET A 32 -3.043 3.879 10.395 1.00 0.00 C ATOM 479 O MET A 32 -4.060 3.400 10.896 1.00 0.00 O ATOM 480 CB MET A 32 -1.780 2.703 12.206 1.00 0.00 C ATOM 481 CG MET A 32 -0.544 1.892 12.559 1.00 0.00 C ATOM 482 SD MET A 32 -0.904 0.531 13.686 1.00 0.00 S ATOM 483 CE MET A 32 -1.212 -0.798 12.525 1.00 0.00 C ATOM 0 H MET A 32 0.082 4.558 10.495 1.00 0.00 H new ATOM 0 HA MET A 32 -1.220 2.793 10.133 1.00 0.00 H new ATOM 0 HB2 MET A 32 -1.974 3.420 13.004 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.641 2.036 12.160 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.102 1.495 11.645 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.199 2.548 13.013 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.415 -1.719 13.072 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.073 -0.547 11.905 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.336 -0.937 11.891 1.00 0.00 H new ATOM 493 N ASP A 33 -3.072 4.779 9.418 1.00 0.00 N ATOM 494 CA ASP A 33 -4.331 5.267 8.866 1.00 0.00 C ATOM 495 C ASP A 33 -4.359 5.101 7.350 1.00 0.00 C ATOM 496 O ASP A 33 -5.301 4.535 6.795 1.00 0.00 O ATOM 497 CB ASP A 33 -4.539 6.737 9.234 1.00 0.00 C ATOM 498 CG ASP A 33 -5.270 6.906 10.552 1.00 0.00 C ATOM 499 OD1 ASP A 33 -6.226 6.143 10.801 1.00 0.00 O ATOM 500 OD2 ASP A 33 -4.886 7.802 11.333 1.00 0.00 O ATOM 0 H ASP A 33 -2.239 5.185 8.992 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.140 4.676 9.294 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.571 7.234 9.292 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.104 7.230 8.443 1.00 0.00 H new ATOM 505 N ARG A 34 -3.321 5.599 6.685 1.00 0.00 N ATOM 506 CA ARG A 34 -3.229 5.508 5.233 1.00 0.00 C ATOM 507 C ARG A 34 -2.402 4.294 4.816 1.00 0.00 C ATOM 508 O ARG A 34 -1.742 3.667 5.643 1.00 0.00 O ATOM 509 CB ARG A 34 -2.608 6.783 4.659 1.00 0.00 C ATOM 510 CG ARG A 34 -3.462 8.023 4.866 1.00 0.00 C ATOM 511 CD ARG A 34 -3.154 9.091 3.829 1.00 0.00 C ATOM 512 NE ARG A 34 -3.992 8.958 2.641 1.00 0.00 N ATOM 513 CZ ARG A 34 -5.190 9.520 2.520 1.00 0.00 C ATOM 514 NH1 ARG A 34 -5.687 10.248 3.510 1.00 0.00 N ATOM 515 NH2 ARG A 34 -5.893 9.353 1.407 1.00 0.00 N ATOM 0 H ARG A 34 -2.532 6.069 7.129 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.238 5.393 4.836 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.634 6.942 5.121 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.436 6.645 3.592 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.517 7.753 4.810 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.288 8.423 5.865 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.303 10.077 4.269 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -2.105 9.025 3.542 1.00 0.00 H new ATOM 0 HE ARG A 34 -3.639 8.403 1.861 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -5.150 10.378 4.367 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -6.607 10.678 3.415 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -5.514 8.793 0.644 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -6.813 9.785 1.315 1.00 0.00 H new ATOM 529 N ASN A 35 -2.445 3.970 3.528 1.00 0.00 N ATOM 530 CA ASN A 35 -1.702 2.831 3.002 1.00 0.00 C ATOM 531 C ASN A 35 -0.273 3.232 2.645 1.00 0.00 C ATOM 532 O ASN A 35 -0.032 4.334 2.151 1.00 0.00 O ATOM 533 CB ASN A 35 -2.406 2.261 1.769 1.00 0.00 C ATOM 534 CG ASN A 35 -3.910 2.186 1.946 1.00 0.00 C ATOM 535 OD1 ASN A 35 -4.440 1.188 2.437 1.00 0.00 O ATOM 536 ND2 ASN A 35 -4.607 3.243 1.546 1.00 0.00 N ATOM 0 H ASN A 35 -2.986 4.480 2.830 1.00 0.00 H new ATOM 0 HA ASN A 35 -1.664 2.065 3.777 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.175 2.881 0.903 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.017 1.264 1.560 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.623 3.250 1.640 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.127 4.048 1.145 1.00 0.00 H new ATOM 543 N ILE A 36 0.669 2.331 2.898 1.00 0.00 N ATOM 544 CA ILE A 36 2.073 2.590 2.602 1.00 0.00 C ATOM 545 C ILE A 36 2.357 2.437 1.112 1.00 0.00 C ATOM 546 O ILE A 36 2.167 1.365 0.540 1.00 0.00 O ATOM 547 CB ILE A 36 2.998 1.644 3.389 1.00 0.00 C ATOM 548 CG1 ILE A 36 2.602 0.186 3.144 1.00 0.00 C ATOM 549 CG2 ILE A 36 2.948 1.968 4.875 1.00 0.00 C ATOM 550 CD1 ILE A 36 3.452 -0.503 2.099 1.00 0.00 C ATOM 0 H ILE A 36 0.486 1.415 3.307 1.00 0.00 H new ATOM 0 HA ILE A 36 2.275 3.617 2.905 1.00 0.00 H new ATOM 0 HB ILE A 36 4.020 1.787 3.039 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.676 -0.365 4.082 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.558 0.149 2.834 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.607 1.290 5.418 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.273 2.996 5.034 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.927 1.850 5.239 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.115 -1.533 1.977 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.359 0.024 1.149 1.00 0.00 H new ATOM 0 HD13 ILE A 36 4.495 -0.497 2.417 1.00 0.00 H new ATOM 562 N ALA A 37 2.816 3.518 0.489 1.00 0.00 N ATOM 563 CA ALA A 37 3.131 3.504 -0.934 1.00 0.00 C ATOM 564 C ALA A 37 4.467 4.186 -1.207 1.00 0.00 C ATOM 565 O ALA A 37 4.718 4.659 -2.316 1.00 0.00 O ATOM 566 CB ALA A 37 2.021 4.176 -1.727 1.00 0.00 C ATOM 0 H ALA A 37 2.978 4.414 0.948 1.00 0.00 H new ATOM 0 HA ALA A 37 3.212 2.465 -1.253 1.00 0.00 H new ATOM 0 HB1 ALA A 37 2.270 4.158 -2.788 1.00 0.00 H new ATOM 0 HB2 ALA A 37 1.084 3.643 -1.565 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.912 5.209 -1.397 1.00 0.00 H new ATOM 572 N ILE A 38 5.321 4.234 -0.190 1.00 0.00 N ATOM 573 CA ILE A 38 6.631 4.859 -0.322 1.00 0.00 C ATOM 574 C ILE A 38 7.686 4.096 0.473 1.00 0.00 C ATOM 575 O ILE A 38 7.396 3.532 1.528 1.00 0.00 O ATOM 576 CB ILE A 38 6.607 6.324 0.152 1.00 0.00 C ATOM 577 CG1 ILE A 38 5.675 7.154 -0.733 1.00 0.00 C ATOM 578 CG2 ILE A 38 8.012 6.907 0.143 1.00 0.00 C ATOM 579 CD1 ILE A 38 6.220 7.398 -2.123 1.00 0.00 C ATOM 0 H ILE A 38 5.129 3.848 0.734 1.00 0.00 H new ATOM 0 HA ILE A 38 6.888 4.833 -1.381 1.00 0.00 H new ATOM 0 HB ILE A 38 6.229 6.353 1.174 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.714 6.645 -0.812 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.489 8.114 -0.251 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.978 7.943 0.480 1.00 0.00 H new ATOM 0 HG22 ILE A 38 8.650 6.328 0.811 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.416 6.868 -0.869 1.00 0.00 H new ATOM 0 HD11 ILE A 38 5.507 7.992 -2.694 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.166 7.934 -2.054 1.00 0.00 H new ATOM 0 HD13 ILE A 38 6.380 6.443 -2.624 1.00 0.00 H new ATOM 591 N VAL A 39 8.912 4.085 -0.040 1.00 0.00 N ATOM 592 CA VAL A 39 10.012 3.395 0.623 1.00 0.00 C ATOM 593 C VAL A 39 11.177 4.343 0.886 1.00 0.00 C ATOM 594 O VAL A 39 11.124 5.522 0.534 1.00 0.00 O ATOM 595 CB VAL A 39 10.513 2.203 -0.214 1.00 0.00 C ATOM 596 CG1 VAL A 39 9.351 1.520 -0.918 1.00 0.00 C ATOM 597 CG2 VAL A 39 11.561 2.660 -1.217 1.00 0.00 C ATOM 0 H VAL A 39 9.169 4.546 -0.913 1.00 0.00 H new ATOM 0 HA VAL A 39 9.627 3.025 1.573 1.00 0.00 H new ATOM 0 HB VAL A 39 10.976 1.479 0.456 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.724 0.680 -1.505 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.639 1.157 -0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.856 2.232 -1.578 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.904 1.805 -1.800 1.00 0.00 H new ATOM 0 HG22 VAL A 39 11.126 3.403 -1.885 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.405 3.099 -0.686 1.00 0.00 H new ATOM 607 N PHE A 40 12.230 3.820 1.506 1.00 0.00 N ATOM 608 CA PHE A 40 13.409 4.620 1.817 1.00 0.00 C ATOM 609 C PHE A 40 14.645 4.061 1.118 1.00 0.00 C ATOM 610 O PHE A 40 14.710 2.872 0.805 1.00 0.00 O ATOM 611 CB PHE A 40 13.639 4.661 3.329 1.00 0.00 C ATOM 612 CG PHE A 40 12.446 5.143 4.104 1.00 0.00 C ATOM 613 CD1 PHE A 40 11.775 6.294 3.724 1.00 0.00 C ATOM 614 CD2 PHE A 40 11.996 4.445 5.213 1.00 0.00 C ATOM 615 CE1 PHE A 40 10.678 6.740 4.436 1.00 0.00 C ATOM 616 CE2 PHE A 40 10.899 4.886 5.929 1.00 0.00 C ATOM 617 CZ PHE A 40 10.238 6.035 5.539 1.00 0.00 C ATOM 0 H PHE A 40 12.291 2.846 1.803 1.00 0.00 H new ATOM 0 HA PHE A 40 13.236 5.634 1.455 1.00 0.00 H new ATOM 0 HB2 PHE A 40 13.908 3.663 3.675 1.00 0.00 H new ATOM 0 HB3 PHE A 40 14.487 5.311 3.542 1.00 0.00 H new ATOM 0 HD1 PHE A 40 12.113 6.849 2.861 1.00 0.00 H new ATOM 0 HD2 PHE A 40 12.508 3.546 5.522 1.00 0.00 H new ATOM 0 HE1 PHE A 40 10.165 7.640 4.130 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.559 4.333 6.792 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.379 6.381 6.095 1.00 0.00 H new ATOM 627 N VAL A 41 15.623 4.927 0.876 1.00 0.00 N ATOM 628 CA VAL A 41 16.858 4.522 0.215 1.00 0.00 C ATOM 629 C VAL A 41 18.080 4.999 0.991 1.00 0.00 C ATOM 630 O VAL A 41 18.114 6.110 1.521 1.00 0.00 O ATOM 631 CB VAL A 41 16.930 5.069 -1.223 1.00 0.00 C ATOM 632 CG1 VAL A 41 18.322 4.867 -1.802 1.00 0.00 C ATOM 633 CG2 VAL A 41 15.878 4.406 -2.099 1.00 0.00 C ATOM 0 H VAL A 41 15.584 5.915 1.128 1.00 0.00 H new ATOM 0 HA VAL A 41 16.856 3.433 0.182 1.00 0.00 H new ATOM 0 HB VAL A 41 16.725 6.139 -1.196 1.00 0.00 H new ATOM 0 HG11 VAL A 41 18.354 5.260 -2.818 1.00 0.00 H new ATOM 0 HG12 VAL A 41 19.052 5.393 -1.187 1.00 0.00 H new ATOM 0 HG13 VAL A 41 18.559 3.803 -1.816 1.00 0.00 H new ATOM 0 HG21 VAL A 41 15.944 4.805 -3.111 1.00 0.00 H new ATOM 0 HG22 VAL A 41 16.049 3.330 -2.121 1.00 0.00 H new ATOM 0 HG23 VAL A 41 14.887 4.608 -1.693 1.00 0.00 H new ATOM 643 N PRO A 42 19.108 4.141 1.061 1.00 0.00 N ATOM 644 CA PRO A 42 19.078 2.816 0.435 1.00 0.00 C ATOM 645 C PRO A 42 18.111 1.867 1.135 1.00 0.00 C ATOM 646 O PRO A 42 17.258 1.251 0.495 1.00 0.00 O ATOM 647 CB PRO A 42 20.518 2.320 0.586 1.00 0.00 C ATOM 648 CG PRO A 42 21.050 3.053 1.770 1.00 0.00 C ATOM 649 CD PRO A 42 20.380 4.399 1.758 1.00 0.00 C ATOM 0 HA PRO A 42 18.735 2.860 -0.599 1.00 0.00 H new ATOM 0 HB2 PRO A 42 20.551 1.242 0.741 1.00 0.00 H new ATOM 0 HB3 PRO A 42 21.105 2.532 -0.307 1.00 0.00 H new ATOM 0 HG2 PRO A 42 20.830 2.516 2.693 1.00 0.00 H new ATOM 0 HG3 PRO A 42 22.134 3.156 1.711 1.00 0.00 H new ATOM 0 HD2 PRO A 42 20.216 4.775 2.768 1.00 0.00 H new ATOM 0 HD3 PRO A 42 20.981 5.143 1.235 1.00 0.00 H new ATOM 657 N CYS A 43 18.250 1.753 2.451 1.00 0.00 N ATOM 658 CA CYS A 43 17.389 0.878 3.238 1.00 0.00 C ATOM 659 C CYS A 43 15.938 0.986 2.778 1.00 0.00 C ATOM 660 O CYS A 43 15.268 1.986 3.031 1.00 0.00 O ATOM 661 CB CYS A 43 17.492 1.229 4.724 1.00 0.00 C ATOM 662 SG CYS A 43 16.729 2.823 5.166 1.00 0.00 S ATOM 0 H CYS A 43 18.951 2.256 2.995 1.00 0.00 H new ATOM 0 HA CYS A 43 17.723 -0.149 3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 43 17.020 0.438 5.307 1.00 0.00 H new ATOM 0 HB3 CYS A 43 18.544 1.250 5.009 1.00 0.00 H new ATOM 0 HG CYS A 43 15.863 3.157 4.256 1.00 0.00 H new ATOM 667 N GLY A 44 15.459 -0.053 2.101 1.00 0.00 N ATOM 668 CA GLY A 44 14.091 -0.056 1.617 1.00 0.00 C ATOM 669 C GLY A 44 13.104 -0.519 2.670 1.00 0.00 C ATOM 670 O GLY A 44 12.983 -1.715 2.936 1.00 0.00 O ATOM 0 H GLY A 44 15.994 -0.893 1.879 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.823 0.948 1.289 1.00 0.00 H new ATOM 0 HA3 GLY A 44 14.019 -0.706 0.745 1.00 0.00 H new ATOM 674 N HIS A 45 12.396 0.431 3.274 1.00 0.00 N ATOM 675 CA HIS A 45 11.415 0.115 4.305 1.00 0.00 C ATOM 676 C HIS A 45 10.082 0.800 4.016 1.00 0.00 C ATOM 677 O HIS A 45 9.891 1.972 4.343 1.00 0.00 O ATOM 678 CB HIS A 45 11.933 0.541 5.679 1.00 0.00 C ATOM 679 CG HIS A 45 13.113 -0.253 6.147 1.00 0.00 C ATOM 680 ND1 HIS A 45 13.213 -1.546 6.534 1.00 0.00 N flip ATOM 681 CD2 HIS A 45 14.381 0.278 6.260 1.00 0.00 C flip ATOM 682 CE1 HIS A 45 14.526 -1.771 6.868 1.00 0.00 C flip ATOM 683 NE2 HIS A 45 15.210 -0.655 6.693 1.00 0.00 N flip ATOM 0 H HIS A 45 12.484 1.426 3.067 1.00 0.00 H new ATOM 0 HA HIS A 45 11.257 -0.963 4.303 1.00 0.00 H new ATOM 0 HB2 HIS A 45 12.206 1.596 5.644 1.00 0.00 H new ATOM 0 HB3 HIS A 45 11.128 0.444 6.408 1.00 0.00 H new ATOM 0 HD1 HIS A 45 12.454 -2.227 6.571 1.00 0.00 H new ATOM 0 HD2 HIS A 45 14.654 1.297 6.030 1.00 0.00 H new ATOM 0 HE1 HIS A 45 14.933 -2.708 7.217 1.00 0.00 H new ATOM 691 N LEU A 46 9.165 0.062 3.402 1.00 0.00 N ATOM 692 CA LEU A 46 7.850 0.598 3.068 1.00 0.00 C ATOM 693 C LEU A 46 6.938 0.606 4.291 1.00 0.00 C ATOM 694 O LEU A 46 5.773 0.216 4.212 1.00 0.00 O ATOM 695 CB LEU A 46 7.211 -0.225 1.947 1.00 0.00 C ATOM 696 CG LEU A 46 7.631 -1.693 1.870 1.00 0.00 C ATOM 697 CD1 LEU A 46 9.000 -1.823 1.219 1.00 0.00 C ATOM 698 CD2 LEU A 46 7.636 -2.320 3.256 1.00 0.00 C ATOM 0 H LEU A 46 9.307 -0.909 3.125 1.00 0.00 H new ATOM 0 HA LEU A 46 7.980 1.625 2.728 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.128 -0.183 2.065 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.447 0.250 0.995 1.00 0.00 H new ATOM 0 HG LEU A 46 6.906 -2.226 1.255 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.283 -2.875 1.173 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.964 -1.412 0.210 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.736 -1.275 1.807 1.00 0.00 H new ATOM 0 HD21 LEU A 46 7.937 -3.365 3.182 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.338 -1.784 3.895 1.00 0.00 H new ATOM 0 HD23 LEU A 46 6.636 -2.261 3.686 1.00 0.00 H new ATOM 710 N VAL A 47 7.476 1.055 5.420 1.00 0.00 N ATOM 711 CA VAL A 47 6.710 1.118 6.660 1.00 0.00 C ATOM 712 C VAL A 47 6.176 2.524 6.905 1.00 0.00 C ATOM 713 O VAL A 47 5.935 2.919 8.046 1.00 0.00 O ATOM 714 CB VAL A 47 7.562 0.686 7.868 1.00 0.00 C ATOM 715 CG1 VAL A 47 8.065 -0.738 7.686 1.00 0.00 C ATOM 716 CG2 VAL A 47 8.723 1.648 8.072 1.00 0.00 C ATOM 0 H VAL A 47 8.439 1.381 5.502 1.00 0.00 H new ATOM 0 HA VAL A 47 5.873 0.429 6.550 1.00 0.00 H new ATOM 0 HB VAL A 47 6.936 0.713 8.760 1.00 0.00 H new ATOM 0 HG11 VAL A 47 8.665 -1.025 8.550 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.216 -1.415 7.593 1.00 0.00 H new ATOM 0 HG13 VAL A 47 8.675 -0.796 6.785 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.315 1.328 8.930 1.00 0.00 H new ATOM 0 HG22 VAL A 47 9.350 1.655 7.181 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.337 2.651 8.252 1.00 0.00 H new ATOM 726 N THR A 48 5.991 3.278 5.826 1.00 0.00 N ATOM 727 CA THR A 48 5.486 4.641 5.923 1.00 0.00 C ATOM 728 C THR A 48 4.622 4.995 4.718 1.00 0.00 C ATOM 729 O THR A 48 4.866 4.524 3.606 1.00 0.00 O ATOM 730 CB THR A 48 6.635 5.660 6.032 1.00 0.00 C ATOM 731 OG1 THR A 48 7.552 5.483 4.947 1.00 0.00 O ATOM 732 CG2 THR A 48 7.371 5.506 7.355 1.00 0.00 C ATOM 0 H THR A 48 6.184 2.967 4.874 1.00 0.00 H new ATOM 0 HA THR A 48 4.880 4.689 6.828 1.00 0.00 H new ATOM 0 HB THR A 48 6.208 6.662 5.986 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.416 5.178 5.295 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.178 6.236 7.409 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.677 5.671 8.179 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.786 4.501 7.426 1.00 0.00 H new ATOM 740 N CYS A 49 3.611 5.827 4.944 1.00 0.00 N ATOM 741 CA CYS A 49 2.710 6.244 3.877 1.00 0.00 C ATOM 742 C CYS A 49 3.105 7.615 3.336 1.00 0.00 C ATOM 743 O CYS A 49 3.782 8.391 4.012 1.00 0.00 O ATOM 744 CB CYS A 49 1.267 6.281 4.384 1.00 0.00 C ATOM 745 SG CYS A 49 0.956 7.554 5.650 1.00 0.00 S ATOM 0 H CYS A 49 3.395 6.226 5.858 1.00 0.00 H new ATOM 0 HA CYS A 49 2.785 5.518 3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.601 6.454 3.539 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.013 5.304 4.796 1.00 0.00 H new ATOM 0 HG CYS A 49 1.212 7.066 6.828 1.00 0.00 H new ATOM 750 N LYS A 50 2.678 7.908 2.112 1.00 0.00 N ATOM 751 CA LYS A 50 2.985 9.185 1.479 1.00 0.00 C ATOM 752 C LYS A 50 3.027 10.308 2.511 1.00 0.00 C ATOM 753 O LYS A 50 3.970 11.099 2.542 1.00 0.00 O ATOM 754 CB LYS A 50 1.946 9.507 0.403 1.00 0.00 C ATOM 755 CG LYS A 50 2.257 8.885 -0.948 1.00 0.00 C ATOM 756 CD LYS A 50 3.368 9.634 -1.664 1.00 0.00 C ATOM 757 CE LYS A 50 3.508 9.176 -3.108 1.00 0.00 C ATOM 758 NZ LYS A 50 4.784 9.645 -3.717 1.00 0.00 N ATOM 0 H LYS A 50 2.118 7.277 1.538 1.00 0.00 H new ATOM 0 HA LYS A 50 3.968 9.105 1.015 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.969 9.159 0.738 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.877 10.589 0.288 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.548 7.844 -0.812 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.359 8.887 -1.566 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.162 10.704 -1.639 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.310 9.479 -1.139 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.464 8.088 -3.150 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.667 9.552 -3.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.132 8.930 -4.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.620 10.541 -4.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.492 9.792 -2.969 1.00 0.00 H new ATOM 772 N GLN A 51 2.002 10.370 3.354 1.00 0.00 N ATOM 773 CA GLN A 51 1.924 11.395 4.388 1.00 0.00 C ATOM 774 C GLN A 51 3.146 11.344 5.298 1.00 0.00 C ATOM 775 O GLN A 51 3.900 12.313 5.398 1.00 0.00 O ATOM 776 CB GLN A 51 0.649 11.219 5.215 1.00 0.00 C ATOM 777 CG GLN A 51 -0.567 11.905 4.613 1.00 0.00 C ATOM 778 CD GLN A 51 -1.604 12.274 5.655 1.00 0.00 C ATOM 779 OE1 GLN A 51 -2.356 11.283 6.120 1.00 0.00 O flip ATOM 780 NE2 GLN A 51 -1.729 13.438 6.037 1.00 0.00 N flip ATOM 0 H GLN A 51 1.214 9.723 3.341 1.00 0.00 H new ATOM 0 HA GLN A 51 1.899 12.368 3.898 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.439 10.155 5.322 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.819 11.613 6.217 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.249 12.806 4.088 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -1.021 11.247 3.872 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.129 14.168 5.653 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.432 13.672 6.738 1.00 0.00 H new ATOM 789 N CYS A 52 3.337 10.209 5.962 1.00 0.00 N ATOM 790 CA CYS A 52 4.467 10.031 6.865 1.00 0.00 C ATOM 791 C CYS A 52 5.788 10.086 6.102 1.00 0.00 C ATOM 792 O CYS A 52 6.627 10.950 6.354 1.00 0.00 O ATOM 793 CB CYS A 52 4.350 8.698 7.607 1.00 0.00 C ATOM 794 SG CYS A 52 2.894 8.580 8.696 1.00 0.00 S ATOM 0 H CYS A 52 2.723 9.398 5.891 1.00 0.00 H new ATOM 0 HA CYS A 52 4.452 10.845 7.590 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.311 7.890 6.877 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.250 8.546 8.203 1.00 0.00 H new ATOM 0 HG CYS A 52 2.425 7.368 8.664 1.00 0.00 H new ATOM 799 N ALA A 53 5.964 9.157 5.167 1.00 0.00 N ATOM 800 CA ALA A 53 7.180 9.101 4.366 1.00 0.00 C ATOM 801 C ALA A 53 7.689 10.501 4.041 1.00 0.00 C ATOM 802 O ALA A 53 8.894 10.750 4.049 1.00 0.00 O ATOM 803 CB ALA A 53 6.932 8.318 3.085 1.00 0.00 C ATOM 0 H ALA A 53 5.280 8.434 4.946 1.00 0.00 H new ATOM 0 HA ALA A 53 7.946 8.591 4.949 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.849 8.284 2.496 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.622 7.303 3.333 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.147 8.806 2.507 1.00 0.00 H new ATOM 809 N GLU A 54 6.763 11.412 3.757 1.00 0.00 N ATOM 810 CA GLU A 54 7.120 12.787 3.428 1.00 0.00 C ATOM 811 C GLU A 54 7.495 13.567 4.685 1.00 0.00 C ATOM 812 O GLU A 54 8.482 14.302 4.701 1.00 0.00 O ATOM 813 CB GLU A 54 5.960 13.481 2.712 1.00 0.00 C ATOM 814 CG GLU A 54 5.818 13.080 1.253 1.00 0.00 C ATOM 815 CD GLU A 54 4.936 14.033 0.469 1.00 0.00 C ATOM 816 OE1 GLU A 54 4.004 14.608 1.069 1.00 0.00 O ATOM 817 OE2 GLU A 54 5.178 14.202 -0.744 1.00 0.00 O ATOM 0 H GLU A 54 5.761 11.223 3.748 1.00 0.00 H new ATOM 0 HA GLU A 54 7.985 12.762 2.765 1.00 0.00 H new ATOM 0 HB2 GLU A 54 5.032 13.251 3.235 1.00 0.00 H new ATOM 0 HB3 GLU A 54 6.101 14.560 2.771 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.805 13.043 0.793 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.401 12.074 1.195 1.00 0.00 H new ATOM 824 N ALA A 55 6.700 13.400 5.737 1.00 0.00 N ATOM 825 CA ALA A 55 6.949 14.087 6.999 1.00 0.00 C ATOM 826 C ALA A 55 8.311 13.708 7.570 1.00 0.00 C ATOM 827 O ALA A 55 9.094 14.574 7.961 1.00 0.00 O ATOM 828 CB ALA A 55 5.848 13.768 7.999 1.00 0.00 C ATOM 0 H ALA A 55 5.879 12.795 5.741 1.00 0.00 H new ATOM 0 HA ALA A 55 6.950 15.160 6.807 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.046 14.287 8.937 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.888 14.094 7.599 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.820 12.693 8.178 1.00 0.00 H new ATOM 834 N VAL A 56 8.587 12.408 7.618 1.00 0.00 N ATOM 835 CA VAL A 56 9.855 11.915 8.142 1.00 0.00 C ATOM 836 C VAL A 56 11.001 12.219 7.183 1.00 0.00 C ATOM 837 O VAL A 56 11.030 11.723 6.057 1.00 0.00 O ATOM 838 CB VAL A 56 9.804 10.397 8.398 1.00 0.00 C ATOM 839 CG1 VAL A 56 8.772 10.071 9.467 1.00 0.00 C ATOM 840 CG2 VAL A 56 9.503 9.649 7.108 1.00 0.00 C ATOM 0 H VAL A 56 7.949 11.678 7.300 1.00 0.00 H new ATOM 0 HA VAL A 56 10.029 12.430 9.087 1.00 0.00 H new ATOM 0 HB VAL A 56 10.780 10.073 8.759 1.00 0.00 H new ATOM 0 HG11 VAL A 56 8.750 8.994 9.635 1.00 0.00 H new ATOM 0 HG12 VAL A 56 9.037 10.577 10.395 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.789 10.407 9.138 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.471 8.578 7.308 1.00 0.00 H new ATOM 0 HG22 VAL A 56 8.540 9.974 6.715 1.00 0.00 H new ATOM 0 HG23 VAL A 56 10.283 9.858 6.376 1.00 0.00 H new ATOM 850 N ASP A 57 11.944 13.037 7.638 1.00 0.00 N ATOM 851 CA ASP A 57 13.095 13.406 6.822 1.00 0.00 C ATOM 852 C ASP A 57 13.996 12.200 6.575 1.00 0.00 C ATOM 853 O ASP A 57 14.594 12.066 5.507 1.00 0.00 O ATOM 854 CB ASP A 57 13.890 14.523 7.499 1.00 0.00 C ATOM 855 CG ASP A 57 13.249 15.884 7.315 1.00 0.00 C ATOM 856 OD1 ASP A 57 12.037 15.933 7.020 1.00 0.00 O ATOM 857 OD2 ASP A 57 13.959 16.900 7.466 1.00 0.00 O ATOM 0 H ASP A 57 11.934 13.457 8.567 1.00 0.00 H new ATOM 0 HA ASP A 57 12.727 13.764 5.860 1.00 0.00 H new ATOM 0 HB2 ASP A 57 13.979 14.308 8.564 1.00 0.00 H new ATOM 0 HB3 ASP A 57 14.901 14.543 7.092 1.00 0.00 H new ATOM 862 N LYS A 58 14.090 11.325 7.570 1.00 0.00 N ATOM 863 CA LYS A 58 14.917 10.129 7.463 1.00 0.00 C ATOM 864 C LYS A 58 14.191 8.912 8.027 1.00 0.00 C ATOM 865 O LYS A 58 13.368 9.034 8.935 1.00 0.00 O ATOM 866 CB LYS A 58 16.242 10.333 8.201 1.00 0.00 C ATOM 867 CG LYS A 58 16.083 10.498 9.703 1.00 0.00 C ATOM 868 CD LYS A 58 17.399 10.868 10.366 1.00 0.00 C ATOM 869 CE LYS A 58 17.720 12.344 10.183 1.00 0.00 C ATOM 870 NZ LYS A 58 19.157 12.636 10.443 1.00 0.00 N ATOM 0 H LYS A 58 13.603 11.422 8.461 1.00 0.00 H new ATOM 0 HA LYS A 58 15.119 9.951 6.407 1.00 0.00 H new ATOM 0 HB2 LYS A 58 16.893 9.481 8.004 1.00 0.00 H new ATOM 0 HB3 LYS A 58 16.741 11.214 7.798 1.00 0.00 H new ATOM 0 HG2 LYS A 58 15.341 11.270 9.909 1.00 0.00 H new ATOM 0 HG3 LYS A 58 15.706 9.571 10.134 1.00 0.00 H new ATOM 0 HD2 LYS A 58 17.350 10.634 11.430 1.00 0.00 H new ATOM 0 HD3 LYS A 58 18.203 10.265 9.944 1.00 0.00 H new ATOM 0 HE2 LYS A 58 17.466 12.648 9.167 1.00 0.00 H new ATOM 0 HE3 LYS A 58 17.101 12.936 10.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 19.335 13.652 10.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 19.394 12.370 11.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 19.747 12.090 9.783 1.00 0.00 H new ATOM 884 N CYS A 59 14.502 7.740 7.486 1.00 0.00 N ATOM 885 CA CYS A 59 13.881 6.500 7.935 1.00 0.00 C ATOM 886 C CYS A 59 13.639 6.528 9.442 1.00 0.00 C ATOM 887 O CYS A 59 14.571 6.586 10.244 1.00 0.00 O ATOM 888 CB CYS A 59 14.760 5.302 7.571 1.00 0.00 C ATOM 889 SG CYS A 59 13.914 3.694 7.694 1.00 0.00 S ATOM 0 H CYS A 59 15.182 7.622 6.735 1.00 0.00 H new ATOM 0 HA CYS A 59 12.919 6.402 7.431 1.00 0.00 H new ATOM 0 HB2 CYS A 59 15.127 5.430 6.553 1.00 0.00 H new ATOM 0 HB3 CYS A 59 15.632 5.293 8.225 1.00 0.00 H new ATOM 0 HG CYS A 59 12.777 3.753 7.067 1.00 0.00 H new ATOM 894 N PRO A 60 12.357 6.486 9.836 1.00 0.00 N ATOM 895 CA PRO A 60 11.963 6.505 11.248 1.00 0.00 C ATOM 896 C PRO A 60 12.329 5.212 11.969 1.00 0.00 C ATOM 897 O PRO A 60 11.966 5.013 13.128 1.00 0.00 O ATOM 898 CB PRO A 60 10.442 6.671 11.189 1.00 0.00 C ATOM 899 CG PRO A 60 10.051 6.116 9.863 1.00 0.00 C ATOM 900 CD PRO A 60 11.195 6.417 8.934 1.00 0.00 C ATOM 0 HA PRO A 60 12.471 7.294 11.803 1.00 0.00 H new ATOM 0 HB2 PRO A 60 9.953 6.134 12.002 1.00 0.00 H new ATOM 0 HB3 PRO A 60 10.154 7.718 11.280 1.00 0.00 H new ATOM 0 HG2 PRO A 60 9.872 5.043 9.927 1.00 0.00 H new ATOM 0 HG3 PRO A 60 9.128 6.572 9.506 1.00 0.00 H new ATOM 0 HD2 PRO A 60 11.317 5.639 8.181 1.00 0.00 H new ATOM 0 HD3 PRO A 60 11.044 7.356 8.401 1.00 0.00 H new ATOM 908 N MET A 61 13.050 4.337 11.276 1.00 0.00 N ATOM 909 CA MET A 61 13.467 3.064 11.853 1.00 0.00 C ATOM 910 C MET A 61 14.984 2.910 11.791 1.00 0.00 C ATOM 911 O MET A 61 15.601 2.367 12.708 1.00 0.00 O ATOM 912 CB MET A 61 12.794 1.903 11.119 1.00 0.00 C ATOM 913 CG MET A 61 11.276 1.972 11.135 1.00 0.00 C ATOM 914 SD MET A 61 10.556 1.104 12.542 1.00 0.00 S ATOM 915 CE MET A 61 8.899 0.793 11.936 1.00 0.00 C ATOM 0 H MET A 61 13.358 4.486 10.315 1.00 0.00 H new ATOM 0 HA MET A 61 13.161 3.049 12.899 1.00 0.00 H new ATOM 0 HB2 MET A 61 13.138 1.890 10.085 1.00 0.00 H new ATOM 0 HB3 MET A 61 13.112 0.964 11.573 1.00 0.00 H new ATOM 0 HG2 MET A 61 10.964 3.016 11.159 1.00 0.00 H new ATOM 0 HG3 MET A 61 10.887 1.544 10.211 1.00 0.00 H new ATOM 0 HE1 MET A 61 8.328 0.260 12.696 1.00 0.00 H new ATOM 0 HE2 MET A 61 8.410 1.741 11.712 1.00 0.00 H new ATOM 0 HE3 MET A 61 8.950 0.188 11.031 1.00 0.00 H new ATOM 925 N CYS A 62 15.579 3.390 10.704 1.00 0.00 N ATOM 926 CA CYS A 62 17.023 3.305 10.522 1.00 0.00 C ATOM 927 C CYS A 62 17.664 4.687 10.609 1.00 0.00 C ATOM 928 O CYS A 62 18.885 4.823 10.518 1.00 0.00 O ATOM 929 CB CYS A 62 17.350 2.663 9.172 1.00 0.00 C ATOM 930 SG CYS A 62 16.329 1.208 8.773 1.00 0.00 S ATOM 0 H CYS A 62 15.083 3.842 9.936 1.00 0.00 H new ATOM 0 HA CYS A 62 17.430 2.684 11.320 1.00 0.00 H new ATOM 0 HB2 CYS A 62 17.223 3.409 8.387 1.00 0.00 H new ATOM 0 HB3 CYS A 62 18.400 2.369 9.166 1.00 0.00 H new ATOM 0 HG CYS A 62 16.551 0.846 7.544 1.00 0.00 H new ATOM 935 N TYR A 63 16.834 5.708 10.788 1.00 0.00 N ATOM 936 CA TYR A 63 17.319 7.079 10.886 1.00 0.00 C ATOM 937 C TYR A 63 18.225 7.422 9.707 1.00 0.00 C ATOM 938 O TYR A 63 19.101 8.282 9.810 1.00 0.00 O ATOM 939 CB TYR A 63 18.076 7.282 12.200 1.00 0.00 C ATOM 940 CG TYR A 63 17.183 7.665 13.359 1.00 0.00 C ATOM 941 CD1 TYR A 63 16.065 6.906 13.680 1.00 0.00 C ATOM 942 CD2 TYR A 63 17.460 8.784 14.134 1.00 0.00 C ATOM 943 CE1 TYR A 63 15.247 7.252 14.738 1.00 0.00 C ATOM 944 CE2 TYR A 63 16.648 9.137 15.195 1.00 0.00 C ATOM 945 CZ TYR A 63 15.542 8.368 15.492 1.00 0.00 C ATOM 946 OH TYR A 63 14.731 8.716 16.548 1.00 0.00 O ATOM 0 H TYR A 63 15.822 5.612 10.868 1.00 0.00 H new ATOM 0 HA TYR A 63 16.456 7.745 10.864 1.00 0.00 H new ATOM 0 HB2 TYR A 63 18.607 6.364 12.449 1.00 0.00 H new ATOM 0 HB3 TYR A 63 18.829 8.058 12.060 1.00 0.00 H new ATOM 0 HD1 TYR A 63 15.831 6.030 13.092 1.00 0.00 H new ATOM 0 HD2 TYR A 63 18.325 9.388 13.903 1.00 0.00 H new ATOM 0 HE1 TYR A 63 14.381 6.651 14.973 1.00 0.00 H new ATOM 0 HE2 TYR A 63 16.878 10.010 15.788 1.00 0.00 H new ATOM 0 HH TYR A 63 15.080 9.526 16.975 1.00 0.00 H new ATOM 956 N THR A 64 18.007 6.744 8.584 1.00 0.00 N ATOM 957 CA THR A 64 18.801 6.975 7.385 1.00 0.00 C ATOM 958 C THR A 64 18.139 8.004 6.476 1.00 0.00 C ATOM 959 O THR A 64 17.069 7.757 5.919 1.00 0.00 O ATOM 960 CB THR A 64 19.017 5.671 6.594 1.00 0.00 C ATOM 961 OG1 THR A 64 19.853 4.779 7.339 1.00 0.00 O ATOM 962 CG2 THR A 64 19.650 5.957 5.241 1.00 0.00 C ATOM 0 H THR A 64 17.286 6.030 8.481 1.00 0.00 H new ATOM 0 HA THR A 64 19.768 7.355 7.715 1.00 0.00 H new ATOM 0 HB THR A 64 18.045 5.206 6.431 1.00 0.00 H new ATOM 0 HG1 THR A 64 19.600 4.807 8.285 1.00 0.00 H new ATOM 0 HG21 THR A 64 19.793 5.021 4.701 1.00 0.00 H new ATOM 0 HG22 THR A 64 18.997 6.612 4.665 1.00 0.00 H new ATOM 0 HG23 THR A 64 20.615 6.443 5.386 1.00 0.00 H new ATOM 970 N VAL A 65 18.782 9.158 6.329 1.00 0.00 N ATOM 971 CA VAL A 65 18.255 10.224 5.485 1.00 0.00 C ATOM 972 C VAL A 65 17.667 9.664 4.195 1.00 0.00 C ATOM 973 O VAL A 65 18.338 8.943 3.457 1.00 0.00 O ATOM 974 CB VAL A 65 19.346 11.253 5.135 1.00 0.00 C ATOM 975 CG1 VAL A 65 18.815 12.279 4.145 1.00 0.00 C ATOM 976 CG2 VAL A 65 19.861 11.933 6.395 1.00 0.00 C ATOM 0 H VAL A 65 19.668 9.379 6.783 1.00 0.00 H new ATOM 0 HA VAL A 65 17.468 10.719 6.054 1.00 0.00 H new ATOM 0 HB VAL A 65 20.179 10.728 4.666 1.00 0.00 H new ATOM 0 HG11 VAL A 65 19.600 12.998 3.910 1.00 0.00 H new ATOM 0 HG12 VAL A 65 18.500 11.774 3.232 1.00 0.00 H new ATOM 0 HG13 VAL A 65 17.964 12.801 4.583 1.00 0.00 H new ATOM 0 HG21 VAL A 65 20.631 12.657 6.129 1.00 0.00 H new ATOM 0 HG22 VAL A 65 19.038 12.445 6.894 1.00 0.00 H new ATOM 0 HG23 VAL A 65 20.283 11.185 7.066 1.00 0.00 H new ATOM 986 N ILE A 66 16.409 10.001 3.929 1.00 0.00 N ATOM 987 CA ILE A 66 15.731 9.534 2.727 1.00 0.00 C ATOM 988 C ILE A 66 15.931 10.506 1.569 1.00 0.00 C ATOM 989 O ILE A 66 15.150 11.440 1.386 1.00 0.00 O ATOM 990 CB ILE A 66 14.222 9.345 2.969 1.00 0.00 C ATOM 991 CG1 ILE A 66 13.987 8.402 4.151 1.00 0.00 C ATOM 992 CG2 ILE A 66 13.547 8.809 1.715 1.00 0.00 C ATOM 993 CD1 ILE A 66 12.721 8.704 4.923 1.00 0.00 C ATOM 0 H ILE A 66 15.839 10.596 4.530 1.00 0.00 H new ATOM 0 HA ILE A 66 16.173 8.571 2.470 1.00 0.00 H new ATOM 0 HB ILE A 66 13.784 10.314 3.208 1.00 0.00 H new ATOM 0 HG12 ILE A 66 13.943 7.377 3.784 1.00 0.00 H new ATOM 0 HG13 ILE A 66 14.839 8.462 4.828 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.481 8.681 1.902 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.689 9.514 0.896 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.987 7.848 1.448 1.00 0.00 H new ATOM 0 HD11 ILE A 66 12.619 7.997 5.746 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.770 9.718 5.320 1.00 0.00 H new ATOM 0 HD13 ILE A 66 11.861 8.615 4.260 1.00 0.00 H new ATOM 1005 N THR A 67 16.982 10.279 0.788 1.00 0.00 N ATOM 1006 CA THR A 67 17.285 11.134 -0.353 1.00 0.00 C ATOM 1007 C THR A 67 16.434 10.761 -1.561 1.00 0.00 C ATOM 1008 O THR A 67 16.198 11.584 -2.445 1.00 0.00 O ATOM 1009 CB THR A 67 18.773 11.046 -0.741 1.00 0.00 C ATOM 1010 OG1 THR A 67 19.074 12.016 -1.751 1.00 0.00 O ATOM 1011 CG2 THR A 67 19.119 9.655 -1.249 1.00 0.00 C ATOM 0 H THR A 67 17.638 9.510 0.925 1.00 0.00 H new ATOM 0 HA THR A 67 17.055 12.156 -0.052 1.00 0.00 H new ATOM 0 HB THR A 67 19.370 11.250 0.148 1.00 0.00 H new ATOM 0 HG1 THR A 67 20.022 11.955 -1.991 1.00 0.00 H new ATOM 0 HG21 THR A 67 20.175 9.618 -1.517 1.00 0.00 H new ATOM 0 HG22 THR A 67 18.916 8.922 -0.468 1.00 0.00 H new ATOM 0 HG23 THR A 67 18.514 9.427 -2.127 1.00 0.00 H new ATOM 1019 N PHE A 68 15.974 9.514 -1.593 1.00 0.00 N ATOM 1020 CA PHE A 68 15.148 9.032 -2.694 1.00 0.00 C ATOM 1021 C PHE A 68 13.826 8.472 -2.177 1.00 0.00 C ATOM 1022 O PHE A 68 13.802 7.653 -1.258 1.00 0.00 O ATOM 1023 CB PHE A 68 15.895 7.957 -3.487 1.00 0.00 C ATOM 1024 CG PHE A 68 15.300 7.688 -4.839 1.00 0.00 C ATOM 1025 CD1 PHE A 68 15.655 8.462 -5.933 1.00 0.00 C ATOM 1026 CD2 PHE A 68 14.387 6.662 -5.018 1.00 0.00 C ATOM 1027 CE1 PHE A 68 15.108 8.217 -7.179 1.00 0.00 C ATOM 1028 CE2 PHE A 68 13.837 6.412 -6.261 1.00 0.00 C ATOM 1029 CZ PHE A 68 14.199 7.190 -7.343 1.00 0.00 C ATOM 0 H PHE A 68 16.159 8.819 -0.869 1.00 0.00 H new ATOM 0 HA PHE A 68 14.933 9.875 -3.351 1.00 0.00 H new ATOM 0 HB2 PHE A 68 16.934 8.264 -3.610 1.00 0.00 H new ATOM 0 HB3 PHE A 68 15.902 7.031 -2.911 1.00 0.00 H new ATOM 0 HD1 PHE A 68 16.367 9.265 -5.811 1.00 0.00 H new ATOM 0 HD2 PHE A 68 14.101 6.050 -4.176 1.00 0.00 H new ATOM 0 HE1 PHE A 68 15.391 8.828 -8.023 1.00 0.00 H new ATOM 0 HE2 PHE A 68 13.125 5.609 -6.386 1.00 0.00 H new ATOM 0 HZ PHE A 68 13.772 6.996 -8.316 1.00 0.00 H new ATOM 1039 N LYS A 69 12.727 8.920 -2.774 1.00 0.00 N ATOM 1040 CA LYS A 69 11.400 8.465 -2.377 1.00 0.00 C ATOM 1041 C LYS A 69 10.742 7.663 -3.496 1.00 0.00 C ATOM 1042 O LYS A 69 10.170 8.232 -4.425 1.00 0.00 O ATOM 1043 CB LYS A 69 10.519 9.659 -2.005 1.00 0.00 C ATOM 1044 CG LYS A 69 10.683 10.110 -0.564 1.00 0.00 C ATOM 1045 CD LYS A 69 11.952 10.924 -0.375 1.00 0.00 C ATOM 1046 CE LYS A 69 11.796 11.949 0.738 1.00 0.00 C ATOM 1047 NZ LYS A 69 12.705 13.114 0.551 1.00 0.00 N ATOM 0 H LYS A 69 12.729 9.599 -3.535 1.00 0.00 H new ATOM 0 HA LYS A 69 11.511 7.818 -1.507 1.00 0.00 H new ATOM 0 HB2 LYS A 69 10.753 10.493 -2.667 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.475 9.398 -2.179 1.00 0.00 H new ATOM 0 HG2 LYS A 69 9.820 10.706 -0.268 1.00 0.00 H new ATOM 0 HG3 LYS A 69 10.708 9.239 0.090 1.00 0.00 H new ATOM 0 HD2 LYS A 69 12.782 10.257 -0.143 1.00 0.00 H new ATOM 0 HD3 LYS A 69 12.202 11.432 -1.306 1.00 0.00 H new ATOM 0 HE2 LYS A 69 10.763 12.296 0.770 1.00 0.00 H new ATOM 0 HE3 LYS A 69 12.004 11.477 1.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 12.432 13.876 1.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 13.685 12.825 0.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 12.634 13.456 -0.429 1.00 0.00 H new ATOM 1061 N GLN A 70 10.827 6.340 -3.398 1.00 0.00 N ATOM 1062 CA GLN A 70 10.238 5.462 -4.402 1.00 0.00 C ATOM 1063 C GLN A 70 8.814 5.073 -4.018 1.00 0.00 C ATOM 1064 O GLN A 70 8.504 4.894 -2.840 1.00 0.00 O ATOM 1065 CB GLN A 70 11.094 4.205 -4.575 1.00 0.00 C ATOM 1066 CG GLN A 70 11.018 3.605 -5.969 1.00 0.00 C ATOM 1067 CD GLN A 70 9.692 2.920 -6.239 1.00 0.00 C ATOM 1068 OE1 GLN A 70 9.304 1.992 -5.530 1.00 0.00 O ATOM 1069 NE2 GLN A 70 8.990 3.376 -7.270 1.00 0.00 N ATOM 0 H GLN A 70 11.297 5.853 -2.635 1.00 0.00 H new ATOM 0 HA GLN A 70 10.204 6.004 -5.347 1.00 0.00 H new ATOM 0 HB2 GLN A 70 12.132 4.449 -4.349 1.00 0.00 H new ATOM 0 HB3 GLN A 70 10.777 3.457 -3.849 1.00 0.00 H new ATOM 0 HG2 GLN A 70 11.173 4.391 -6.708 1.00 0.00 H new ATOM 0 HG3 GLN A 70 11.827 2.885 -6.095 1.00 0.00 H new ATOM 0 HE21 GLN A 70 9.350 4.148 -7.831 1.00 0.00 H new ATOM 0 HE22 GLN A 70 8.090 2.954 -7.501 1.00 0.00 H new ATOM 1078 N LYS A 71 7.951 4.945 -5.020 1.00 0.00 N ATOM 1079 CA LYS A 71 6.559 4.577 -4.789 1.00 0.00 C ATOM 1080 C LYS A 71 6.328 3.102 -5.100 1.00 0.00 C ATOM 1081 O LYS A 71 6.664 2.627 -6.186 1.00 0.00 O ATOM 1082 CB LYS A 71 5.632 5.442 -5.647 1.00 0.00 C ATOM 1083 CG LYS A 71 4.274 5.690 -5.014 1.00 0.00 C ATOM 1084 CD LYS A 71 3.198 5.894 -6.066 1.00 0.00 C ATOM 1085 CE LYS A 71 3.537 7.052 -6.993 1.00 0.00 C ATOM 1086 NZ LYS A 71 2.958 8.337 -6.510 1.00 0.00 N ATOM 0 H LYS A 71 8.191 5.091 -6.001 1.00 0.00 H new ATOM 0 HA LYS A 71 6.334 4.748 -3.736 1.00 0.00 H new ATOM 0 HB2 LYS A 71 6.116 6.400 -5.837 1.00 0.00 H new ATOM 0 HB3 LYS A 71 5.490 4.959 -6.614 1.00 0.00 H new ATOM 0 HG2 LYS A 71 4.008 4.845 -4.379 1.00 0.00 H new ATOM 0 HG3 LYS A 71 4.326 6.568 -4.371 1.00 0.00 H new ATOM 0 HD2 LYS A 71 3.081 4.981 -6.650 1.00 0.00 H new ATOM 0 HD3 LYS A 71 2.242 6.085 -5.578 1.00 0.00 H new ATOM 0 HE2 LYS A 71 4.620 7.149 -7.072 1.00 0.00 H new ATOM 0 HE3 LYS A 71 3.162 6.838 -7.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 2.260 8.684 -7.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 2.493 8.185 -5.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 3.716 9.040 -6.401 1.00 0.00 H new ATOM 1100 N ILE A 72 5.751 2.383 -4.143 1.00 0.00 N ATOM 1101 CA ILE A 72 5.473 0.963 -4.317 1.00 0.00 C ATOM 1102 C ILE A 72 3.978 0.713 -4.488 1.00 0.00 C ATOM 1103 O ILE A 72 3.566 -0.121 -5.294 1.00 0.00 O ATOM 1104 CB ILE A 72 5.987 0.138 -3.122 1.00 0.00 C ATOM 1105 CG1 ILE A 72 5.715 0.876 -1.810 1.00 0.00 C ATOM 1106 CG2 ILE A 72 7.473 -0.148 -3.277 1.00 0.00 C ATOM 1107 CD1 ILE A 72 5.444 -0.047 -0.642 1.00 0.00 C ATOM 0 H ILE A 72 5.467 2.761 -3.239 1.00 0.00 H new ATOM 0 HA ILE A 72 5.998 0.647 -5.219 1.00 0.00 H new ATOM 0 HB ILE A 72 5.454 -0.813 -3.099 1.00 0.00 H new ATOM 0 HG12 ILE A 72 6.572 1.507 -1.573 1.00 0.00 H new ATOM 0 HG13 ILE A 72 4.860 1.538 -1.946 1.00 0.00 H new ATOM 0 HG21 ILE A 72 7.822 -0.732 -2.425 1.00 0.00 H new ATOM 0 HG22 ILE A 72 7.641 -0.710 -4.196 1.00 0.00 H new ATOM 0 HG23 ILE A 72 8.022 0.793 -3.322 1.00 0.00 H new ATOM 0 HD11 ILE A 72 5.260 0.545 0.254 1.00 0.00 H new ATOM 0 HD12 ILE A 72 4.569 -0.660 -0.858 1.00 0.00 H new ATOM 0 HD13 ILE A 72 6.308 -0.692 -0.480 1.00 0.00 H new