USER MOD reduce.3.24.130724 H: found=0, std=0, add=406, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 412 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 Single : A 23 SER OG : rot -47:sc= 0.415! USER MOD Single : A 36 GLN : amide:sc= -1.58! C(o=-1.6!,f=-2.6!) USER MOD Single : A 37 THR OG1 : rot 97:sc= -4.5! USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 TYR OH : rot -150:sc= -2.63! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -5.53! C(o=-5.5!,f=-7.7!) USER MOD Single : A 53 HIS :FLIP no HD1:sc= -0.933 F(o=-2.7,f=-0.93) USER MOD Single : A 57 ASN : amide:sc= -3.13! C(o=-3.1!,f=-3!) USER MOD Single : A 58 GLN :FLIP amide:sc= -0.0852 F(o=-2,f=-0.085) USER MOD Single : A 60 HIS : no HD1:sc= 0 X(o=0,f=-0.091) USER MOD Single : A 62 LYS NZ :NH3+ -148:sc= -0.512 (180deg=-2.31!) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= -3.66! USER MOD Single : A 71 THR OG1 : rot 74:sc= -0.29 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -1.53 X(o=-1.5,f=-2) USER MOD Single : A 84 SER OG : rot -27:sc= 0.865 USER MOD Single : A 85 THR OG1 : rot 180:sc= -1.96! USER MOD ----------------------------------------------------------------- ATOM 264 N CYS A 17 5.723 0.272 1.253 1.00 0.00 N ATOM 265 CA CYS A 17 5.744 1.246 2.389 1.00 0.00 C ATOM 266 C CYS A 17 4.653 2.300 2.189 1.00 0.00 C ATOM 267 O CYS A 17 3.770 2.454 3.009 1.00 0.00 O ATOM 268 CB CYS A 17 7.110 1.935 2.481 1.00 0.00 C ATOM 269 SG CYS A 17 8.435 0.728 2.233 1.00 0.00 S ATOM 0 HA CYS A 17 5.561 0.702 3.315 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.180 2.722 1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.220 2.412 3.455 1.00 0.00 H new ATOM 274 N LEU A 18 4.709 3.024 1.107 1.00 0.00 N ATOM 275 CA LEU A 18 3.683 4.069 0.837 1.00 0.00 C ATOM 276 C LEU A 18 3.773 5.178 1.878 1.00 0.00 C ATOM 277 O LEU A 18 4.422 6.187 1.686 1.00 0.00 O ATOM 278 CB LEU A 18 2.281 3.442 0.869 1.00 0.00 C ATOM 279 CG LEU A 18 2.114 2.459 -0.296 1.00 0.00 C ATOM 280 CD1 LEU A 18 2.717 3.051 -1.572 1.00 0.00 C ATOM 281 CD2 LEU A 18 2.822 1.145 0.040 1.00 0.00 C ATOM 0 H LEU A 18 5.430 2.935 0.390 1.00 0.00 H new ATOM 0 HA LEU A 18 3.866 4.495 -0.150 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.128 2.924 1.816 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.524 4.223 0.807 1.00 0.00 H new ATOM 0 HG LEU A 18 1.052 2.273 -0.456 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.594 2.346 -2.394 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.209 3.984 -1.815 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.778 3.245 -1.417 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.704 0.446 -0.788 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.882 1.335 0.206 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.385 0.717 0.942 1.00 0.00 H new ATOM 327 N ALA A 21 4.872 3.587 6.729 1.00 0.00 N ATOM 328 CA ALA A 21 5.172 2.133 6.854 1.00 0.00 C ATOM 329 C ALA A 21 6.663 1.903 6.626 1.00 0.00 C ATOM 330 O ALA A 21 7.224 0.907 7.039 1.00 0.00 O ATOM 331 CB ALA A 21 4.367 1.353 5.812 1.00 0.00 C ATOM 0 HA ALA A 21 4.899 1.789 7.852 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.587 0.289 5.904 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.302 1.519 5.976 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.638 1.694 4.813 1.00 0.00 H new ATOM 337 N CYS A 22 7.304 2.824 5.976 1.00 0.00 N ATOM 338 CA CYS A 22 8.764 2.681 5.716 1.00 0.00 C ATOM 339 C CYS A 22 9.231 3.809 4.777 1.00 0.00 C ATOM 340 O CYS A 22 10.391 4.165 4.756 1.00 0.00 O ATOM 341 CB CYS A 22 9.033 1.270 5.138 1.00 0.00 C ATOM 342 SG CYS A 22 9.866 1.326 3.524 1.00 0.00 S ATOM 0 H CYS A 22 6.881 3.677 5.609 1.00 0.00 H new ATOM 0 HA CYS A 22 9.338 2.776 6.638 1.00 0.00 H new ATOM 0 HB2 CYS A 22 9.646 0.704 5.840 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.088 0.736 5.037 1.00 0.00 H new ATOM 347 N SER A 23 8.335 4.385 4.016 1.00 0.00 N ATOM 348 CA SER A 23 8.727 5.497 3.103 1.00 0.00 C ATOM 349 C SER A 23 9.889 5.061 2.206 1.00 0.00 C ATOM 350 O SER A 23 9.997 3.913 1.826 1.00 0.00 O ATOM 351 CB SER A 23 9.153 6.704 3.939 1.00 0.00 C ATOM 352 OG SER A 23 10.533 6.588 4.261 1.00 0.00 O ATOM 0 H SER A 23 7.347 4.131 3.989 1.00 0.00 H new ATOM 0 HA SER A 23 7.877 5.761 2.474 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.973 7.626 3.386 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.558 6.758 4.851 1.00 0.00 H new ATOM 0 HG SER A 23 10.719 5.681 4.583 1.00 0.00 H new ATOM 358 N LEU A 24 10.756 5.977 1.861 1.00 0.00 N ATOM 359 CA LEU A 24 11.910 5.632 0.984 1.00 0.00 C ATOM 360 C LEU A 24 13.005 4.947 1.803 1.00 0.00 C ATOM 361 O LEU A 24 14.095 4.711 1.321 1.00 0.00 O ATOM 362 CB LEU A 24 12.471 6.909 0.368 1.00 0.00 C ATOM 363 CG LEU A 24 12.947 6.605 -1.047 1.00 0.00 C ATOM 364 CD1 LEU A 24 12.384 7.645 -2.014 1.00 0.00 C ATOM 365 CD2 LEU A 24 14.472 6.639 -1.083 1.00 0.00 C ATOM 0 H LEU A 24 10.713 6.954 2.151 1.00 0.00 H new ATOM 0 HA LEU A 24 11.573 4.955 0.199 1.00 0.00 H new ATOM 0 HB2 LEU A 24 11.707 7.686 0.350 1.00 0.00 H new ATOM 0 HB3 LEU A 24 13.297 7.287 0.971 1.00 0.00 H new ATOM 0 HG LEU A 24 12.598 5.616 -1.345 1.00 0.00 H new ATOM 0 HD11 LEU A 24 12.726 7.425 -3.025 1.00 0.00 H new ATOM 0 HD12 LEU A 24 11.295 7.616 -1.985 1.00 0.00 H new ATOM 0 HD13 LEU A 24 12.729 8.637 -1.722 1.00 0.00 H new ATOM 0 HD21 LEU A 24 14.817 6.422 -2.094 1.00 0.00 H new ATOM 0 HD22 LEU A 24 14.821 7.628 -0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 24 14.869 5.892 -0.396 1.00 0.00 H new ATOM 411 N ALA A 27 12.264 0.699 1.731 1.00 0.00 N ATOM 412 CA ALA A 27 11.321 0.329 0.634 1.00 0.00 C ATOM 413 C ALA A 27 12.094 -0.386 -0.480 1.00 0.00 C ATOM 414 O ALA A 27 12.032 -1.587 -0.615 1.00 0.00 O ATOM 415 CB ALA A 27 10.643 1.589 0.070 1.00 0.00 C ATOM 0 HA ALA A 27 10.553 -0.335 1.031 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.958 1.307 -0.729 1.00 0.00 H new ATOM 0 HB2 ALA A 27 10.088 2.090 0.863 1.00 0.00 H new ATOM 0 HB3 ALA A 27 11.402 2.265 -0.325 1.00 0.00 H new ATOM 421 N ARG A 28 12.813 0.338 -1.291 1.00 0.00 N ATOM 422 CA ARG A 28 13.566 -0.320 -2.404 1.00 0.00 C ATOM 423 C ARG A 28 14.652 -1.243 -1.859 1.00 0.00 C ATOM 424 O ARG A 28 15.213 -2.054 -2.569 1.00 0.00 O ATOM 425 CB ARG A 28 14.223 0.739 -3.285 1.00 0.00 C ATOM 426 CG ARG A 28 14.730 1.901 -2.430 1.00 0.00 C ATOM 427 CD ARG A 28 15.824 2.636 -3.198 1.00 0.00 C ATOM 428 NE ARG A 28 15.289 3.911 -3.759 1.00 0.00 N ATOM 429 CZ ARG A 28 16.109 4.832 -4.190 1.00 0.00 C ATOM 430 NH1 ARG A 28 17.401 4.646 -4.118 1.00 0.00 N ATOM 431 NH2 ARG A 28 15.638 5.940 -4.693 1.00 0.00 N ATOM 0 H ARG A 28 12.914 1.351 -1.235 1.00 0.00 H new ATOM 0 HA ARG A 28 12.856 -0.908 -2.986 1.00 0.00 H new ATOM 0 HB2 ARG A 28 15.052 0.298 -3.839 1.00 0.00 H new ATOM 0 HB3 ARG A 28 13.507 1.105 -4.021 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.912 2.582 -2.195 1.00 0.00 H new ATOM 0 HG3 ARG A 28 15.119 1.530 -1.482 1.00 0.00 H new ATOM 0 HD2 ARG A 28 16.665 2.845 -2.537 1.00 0.00 H new ATOM 0 HD3 ARG A 28 16.200 2.005 -4.003 1.00 0.00 H new ATOM 0 HE ARG A 28 14.282 4.064 -3.806 1.00 0.00 H new ATOM 0 HH11 ARG A 28 17.771 3.780 -3.725 1.00 0.00 H new ATOM 0 HH12 ARG A 28 18.040 5.366 -4.455 1.00 0.00 H new ATOM 0 HH21 ARG A 28 14.630 6.087 -4.749 1.00 0.00 H new ATOM 0 HH22 ARG A 28 16.278 6.660 -5.030 1.00 0.00 H new ATOM 462 N VAL A 30 14.301 -3.466 0.807 1.00 0.00 N ATOM 463 CA VAL A 30 13.744 -4.811 1.145 1.00 0.00 C ATOM 464 C VAL A 30 12.912 -5.335 -0.030 1.00 0.00 C ATOM 465 O VAL A 30 12.316 -6.391 0.041 1.00 0.00 O ATOM 466 CB VAL A 30 12.865 -4.666 2.408 1.00 0.00 C ATOM 467 CG1 VAL A 30 11.485 -5.321 2.217 1.00 0.00 C ATOM 468 CG2 VAL A 30 13.573 -5.325 3.592 1.00 0.00 C ATOM 0 HA VAL A 30 14.549 -5.521 1.337 1.00 0.00 H new ATOM 0 HB VAL A 30 12.714 -3.603 2.595 1.00 0.00 H new ATOM 0 HG11 VAL A 30 10.895 -5.199 3.126 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.969 -4.846 1.383 1.00 0.00 H new ATOM 0 HG13 VAL A 30 11.612 -6.383 2.007 1.00 0.00 H new ATOM 0 HG21 VAL A 30 12.957 -5.225 4.486 1.00 0.00 H new ATOM 0 HG22 VAL A 30 13.733 -6.382 3.378 1.00 0.00 H new ATOM 0 HG23 VAL A 30 14.534 -4.838 3.758 1.00 0.00 H new ATOM 478 N PHE A 31 12.823 -4.586 -1.083 1.00 0.00 N ATOM 479 CA PHE A 31 11.976 -5.026 -2.223 1.00 0.00 C ATOM 480 C PHE A 31 12.780 -5.423 -3.453 1.00 0.00 C ATOM 481 O PHE A 31 13.608 -4.681 -3.943 1.00 0.00 O ATOM 482 CB PHE A 31 11.088 -3.869 -2.639 1.00 0.00 C ATOM 483 CG PHE A 31 9.987 -3.683 -1.643 1.00 0.00 C ATOM 484 CD1 PHE A 31 10.282 -3.426 -0.300 1.00 0.00 C ATOM 485 CD2 PHE A 31 8.667 -3.738 -2.074 1.00 0.00 C ATOM 486 CE1 PHE A 31 9.245 -3.223 0.611 1.00 0.00 C ATOM 487 CE2 PHE A 31 7.631 -3.526 -1.171 1.00 0.00 C ATOM 488 CZ PHE A 31 7.918 -3.268 0.176 1.00 0.00 C ATOM 0 H PHE A 31 13.296 -3.691 -1.208 1.00 0.00 H new ATOM 0 HA PHE A 31 11.417 -5.896 -1.879 1.00 0.00 H new ATOM 0 HB2 PHE A 31 11.679 -2.956 -2.715 1.00 0.00 H new ATOM 0 HB3 PHE A 31 10.668 -4.060 -3.626 1.00 0.00 H new ATOM 0 HD1 PHE A 31 11.309 -3.385 0.031 1.00 0.00 H new ATOM 0 HD2 PHE A 31 8.446 -3.945 -3.111 1.00 0.00 H new ATOM 0 HE1 PHE A 31 9.468 -3.031 1.650 1.00 0.00 H new ATOM 0 HE2 PHE A 31 6.605 -3.560 -1.508 1.00 0.00 H new ATOM 0 HZ PHE A 31 7.114 -3.104 0.878 1.00 0.00 H new ATOM 515 N ASP A 33 11.276 -5.588 -6.050 1.00 0.00 N ATOM 516 CA ASP A 33 10.459 -4.850 -7.044 1.00 0.00 C ATOM 517 C ASP A 33 11.338 -4.112 -8.045 1.00 0.00 C ATOM 518 O ASP A 33 11.797 -3.019 -7.789 1.00 0.00 O ATOM 519 CB ASP A 33 9.579 -3.836 -6.315 1.00 0.00 C ATOM 520 CG ASP A 33 8.330 -4.536 -5.774 1.00 0.00 C ATOM 521 OD1 ASP A 33 8.154 -5.705 -6.073 1.00 0.00 O ATOM 522 OD2 ASP A 33 7.570 -3.889 -5.072 1.00 0.00 O ATOM 0 HA ASP A 33 9.848 -5.571 -7.587 1.00 0.00 H new ATOM 0 HB2 ASP A 33 10.135 -3.379 -5.497 1.00 0.00 H new ATOM 0 HB3 ASP A 33 9.293 -3.033 -6.994 1.00 0.00 H new ATOM 527 N ALA A 34 11.538 -4.679 -9.203 1.00 0.00 N ATOM 528 CA ALA A 34 12.342 -3.974 -10.231 1.00 0.00 C ATOM 529 C ALA A 34 11.442 -2.907 -10.841 1.00 0.00 C ATOM 530 O ALA A 34 11.883 -1.855 -11.260 1.00 0.00 O ATOM 531 CB ALA A 34 12.799 -4.955 -11.304 1.00 0.00 C ATOM 0 H ALA A 34 11.181 -5.594 -9.477 1.00 0.00 H new ATOM 0 HA ALA A 34 13.233 -3.526 -9.791 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.388 -4.426 -12.053 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.408 -5.735 -10.848 1.00 0.00 H new ATOM 0 HB3 ALA A 34 11.928 -5.406 -11.779 1.00 0.00 H new ATOM 554 N GLN A 36 8.326 -1.548 -9.197 1.00 0.00 N ATOM 555 CA GLN A 36 8.063 -0.545 -8.134 1.00 0.00 C ATOM 556 C GLN A 36 9.344 0.244 -7.876 1.00 0.00 C ATOM 557 O GLN A 36 9.304 1.404 -7.564 1.00 0.00 O ATOM 558 CB GLN A 36 7.538 -1.180 -6.844 1.00 0.00 C ATOM 559 CG GLN A 36 6.487 -2.256 -7.143 1.00 0.00 C ATOM 560 CD GLN A 36 5.675 -1.885 -8.390 1.00 0.00 C ATOM 561 OE1 GLN A 36 5.217 -0.767 -8.521 1.00 0.00 O ATOM 562 NE2 GLN A 36 5.474 -2.784 -9.314 1.00 0.00 N ATOM 0 HA GLN A 36 7.276 0.125 -8.480 1.00 0.00 H new ATOM 0 HB2 GLN A 36 8.366 -1.621 -6.290 1.00 0.00 H new ATOM 0 HB3 GLN A 36 7.103 -0.410 -6.207 1.00 0.00 H new ATOM 0 HG2 GLN A 36 6.976 -3.218 -7.294 1.00 0.00 H new ATOM 0 HG3 GLN A 36 5.820 -2.368 -6.288 1.00 0.00 H new ATOM 0 HE21 GLN A 36 5.858 -3.723 -9.205 1.00 0.00 H new ATOM 0 HE22 GLN A 36 4.933 -2.548 -10.146 1.00 0.00 H new ATOM 571 N THR A 37 10.498 -0.334 -8.050 1.00 0.00 N ATOM 572 CA THR A 37 11.724 0.492 -7.835 1.00 0.00 C ATOM 573 C THR A 37 11.512 1.815 -8.580 1.00 0.00 C ATOM 574 O THR A 37 11.466 2.867 -7.992 1.00 0.00 O ATOM 575 CB THR A 37 12.964 -0.222 -8.376 1.00 0.00 C ATOM 576 OG1 THR A 37 12.568 -1.335 -9.155 1.00 0.00 O ATOM 577 CG2 THR A 37 13.825 -0.698 -7.206 1.00 0.00 C ATOM 0 H THR A 37 10.648 -1.306 -8.322 1.00 0.00 H new ATOM 0 HA THR A 37 11.885 0.662 -6.770 1.00 0.00 H new ATOM 0 HB THR A 37 13.539 0.466 -8.996 1.00 0.00 H new ATOM 0 HG1 THR A 37 12.568 -1.087 -10.103 1.00 0.00 H new ATOM 0 HG21 THR A 37 14.709 -1.207 -7.589 1.00 0.00 H new ATOM 0 HG22 THR A 37 14.131 0.160 -6.607 1.00 0.00 H new ATOM 0 HG23 THR A 37 13.249 -1.386 -6.587 1.00 0.00 H new ATOM 585 N ASP A 38 11.325 1.750 -9.865 1.00 0.00 N ATOM 586 CA ASP A 38 11.052 2.985 -10.658 1.00 0.00 C ATOM 587 C ASP A 38 9.565 3.346 -10.555 1.00 0.00 C ATOM 588 O ASP A 38 9.209 4.377 -10.021 1.00 0.00 O ATOM 589 CB ASP A 38 11.443 2.712 -12.102 1.00 0.00 C ATOM 590 CG ASP A 38 10.768 3.722 -13.034 1.00 0.00 C ATOM 591 OD1 ASP A 38 9.591 3.553 -13.307 1.00 0.00 O ATOM 592 OD2 ASP A 38 11.440 4.647 -13.460 1.00 0.00 O ATOM 0 H ASP A 38 11.349 0.887 -10.409 1.00 0.00 H new ATOM 0 HA ASP A 38 11.630 3.826 -10.275 1.00 0.00 H new ATOM 0 HB2 ASP A 38 12.526 2.773 -12.211 1.00 0.00 H new ATOM 0 HB3 ASP A 38 11.152 1.699 -12.380 1.00 0.00 H new ATOM 614 N PHE A 40 7.209 2.766 -8.577 1.00 0.00 N ATOM 615 CA PHE A 40 6.928 3.353 -7.233 1.00 0.00 C ATOM 616 C PHE A 40 7.340 4.820 -7.285 1.00 0.00 C ATOM 617 O PHE A 40 6.571 5.715 -6.999 1.00 0.00 O ATOM 618 CB PHE A 40 7.744 2.616 -6.172 1.00 0.00 C ATOM 619 CG PHE A 40 7.141 2.820 -4.823 1.00 0.00 C ATOM 620 CD1 PHE A 40 6.058 2.033 -4.443 1.00 0.00 C ATOM 621 CD2 PHE A 40 7.658 3.786 -3.958 1.00 0.00 C ATOM 622 CE1 PHE A 40 5.482 2.212 -3.181 1.00 0.00 C ATOM 623 CE2 PHE A 40 7.090 3.966 -2.698 1.00 0.00 C ATOM 624 CZ PHE A 40 6.001 3.179 -2.306 1.00 0.00 C ATOM 0 HA PHE A 40 5.872 3.261 -6.978 1.00 0.00 H new ATOM 0 HB2 PHE A 40 7.780 1.552 -6.405 1.00 0.00 H new ATOM 0 HB3 PHE A 40 8.772 2.978 -6.177 1.00 0.00 H new ATOM 0 HD1 PHE A 40 5.664 1.288 -5.119 1.00 0.00 H new ATOM 0 HD2 PHE A 40 8.497 4.393 -4.265 1.00 0.00 H new ATOM 0 HE1 PHE A 40 4.639 1.607 -2.880 1.00 0.00 H new ATOM 0 HE2 PHE A 40 7.489 4.711 -2.026 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.560 3.316 -1.330 1.00 0.00 H new ATOM 634 N TRP A 41 8.549 5.064 -7.699 1.00 0.00 N ATOM 635 CA TRP A 41 9.026 6.452 -7.840 1.00 0.00 C ATOM 636 C TRP A 41 8.500 7.003 -9.174 1.00 0.00 C ATOM 637 O TRP A 41 7.848 6.303 -9.923 1.00 0.00 O ATOM 638 CB TRP A 41 10.549 6.452 -7.856 1.00 0.00 C ATOM 639 CG TRP A 41 11.112 5.744 -6.659 1.00 0.00 C ATOM 640 CD1 TRP A 41 12.152 4.885 -6.711 1.00 0.00 C ATOM 641 CD2 TRP A 41 10.718 5.819 -5.254 1.00 0.00 C ATOM 642 NE1 TRP A 41 12.408 4.407 -5.441 1.00 0.00 N ATOM 643 CE2 TRP A 41 11.555 4.955 -4.508 1.00 0.00 C ATOM 644 CE3 TRP A 41 9.726 6.533 -4.559 1.00 0.00 C ATOM 645 CZ2 TRP A 41 11.414 4.807 -3.130 1.00 0.00 C ATOM 646 CZ3 TRP A 41 9.583 6.389 -3.170 1.00 0.00 C ATOM 647 CH2 TRP A 41 10.424 5.526 -2.457 1.00 0.00 C ATOM 0 H TRP A 41 9.231 4.347 -7.947 1.00 0.00 H new ATOM 0 HA TRP A 41 8.673 7.068 -7.013 1.00 0.00 H new ATOM 0 HB2 TRP A 41 10.904 5.969 -8.766 1.00 0.00 H new ATOM 0 HB3 TRP A 41 10.914 7.479 -7.877 1.00 0.00 H new ATOM 0 HD1 TRP A 41 12.697 4.615 -7.603 1.00 0.00 H new ATOM 0 HE1 TRP A 41 13.139 3.731 -5.221 1.00 0.00 H new ATOM 0 HE3 TRP A 41 9.068 7.198 -5.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 12.066 4.140 -2.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 8.820 6.947 -2.648 1.00 0.00 H new ATOM 0 HH2 TRP A 41 10.307 5.417 -1.389 1.00 0.00 H new ATOM 658 N SER A 42 8.784 8.238 -9.490 1.00 0.00 N ATOM 659 CA SER A 42 8.308 8.803 -10.787 1.00 0.00 C ATOM 660 C SER A 42 6.775 8.847 -10.831 1.00 0.00 C ATOM 661 O SER A 42 6.115 7.842 -11.001 1.00 0.00 O ATOM 662 CB SER A 42 8.822 7.934 -11.935 1.00 0.00 C ATOM 663 OG SER A 42 8.514 8.562 -13.172 1.00 0.00 O ATOM 0 H SER A 42 9.324 8.879 -8.908 1.00 0.00 H new ATOM 0 HA SER A 42 8.689 9.819 -10.886 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.899 7.791 -11.845 1.00 0.00 H new ATOM 0 HB3 SER A 42 8.364 6.946 -11.892 1.00 0.00 H new ATOM 0 HG SER A 42 8.843 8.009 -13.911 1.00 0.00 H new ATOM 669 N LYS A 43 6.216 10.016 -10.687 1.00 0.00 N ATOM 670 CA LYS A 43 4.734 10.170 -10.725 1.00 0.00 C ATOM 671 C LYS A 43 4.155 9.754 -9.370 1.00 0.00 C ATOM 672 O LYS A 43 2.967 9.553 -9.219 1.00 0.00 O ATOM 673 CB LYS A 43 4.155 9.331 -11.886 1.00 0.00 C ATOM 674 CG LYS A 43 3.583 7.995 -11.394 1.00 0.00 C ATOM 675 CD LYS A 43 2.065 8.119 -11.236 1.00 0.00 C ATOM 676 CE LYS A 43 1.390 7.883 -12.588 1.00 0.00 C ATOM 677 NZ LYS A 43 0.475 9.021 -12.891 1.00 0.00 N ATOM 0 H LYS A 43 6.731 10.885 -10.542 1.00 0.00 H new ATOM 0 HA LYS A 43 4.461 11.210 -10.905 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.372 9.898 -12.389 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.936 9.143 -12.623 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.822 7.202 -12.102 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.038 7.721 -10.442 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.704 7.394 -10.506 1.00 0.00 H new ATOM 0 HD3 LYS A 43 1.808 9.108 -10.857 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.143 7.789 -13.371 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.831 6.948 -12.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.015 8.862 -13.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -0.250 9.091 -12.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.021 9.906 -12.926 1.00 0.00 H new ATOM 691 N TYR A 44 4.995 9.633 -8.382 1.00 0.00 N ATOM 692 CA TYR A 44 4.522 9.242 -7.026 1.00 0.00 C ATOM 693 C TYR A 44 3.961 10.465 -6.287 1.00 0.00 C ATOM 694 O TYR A 44 4.091 10.581 -5.084 1.00 0.00 O ATOM 695 CB TYR A 44 5.704 8.665 -6.247 1.00 0.00 C ATOM 696 CG TYR A 44 5.226 7.986 -4.985 1.00 0.00 C ATOM 697 CD1 TYR A 44 3.870 8.018 -4.623 1.00 0.00 C ATOM 698 CD2 TYR A 44 6.151 7.323 -4.171 1.00 0.00 C ATOM 699 CE1 TYR A 44 3.443 7.389 -3.447 1.00 0.00 C ATOM 700 CE2 TYR A 44 5.723 6.694 -2.996 1.00 0.00 C ATOM 701 CZ TYR A 44 4.370 6.727 -2.633 1.00 0.00 C ATOM 702 OH TYR A 44 3.952 6.107 -1.473 1.00 0.00 O ATOM 0 H TYR A 44 6.000 9.790 -8.457 1.00 0.00 H new ATOM 0 HA TYR A 44 3.730 8.498 -7.113 1.00 0.00 H new ATOM 0 HB2 TYR A 44 6.243 7.951 -6.869 1.00 0.00 H new ATOM 0 HB3 TYR A 44 6.405 9.461 -5.995 1.00 0.00 H new ATOM 0 HD1 TYR A 44 3.156 8.528 -5.252 1.00 0.00 H new ATOM 0 HD2 TYR A 44 7.194 7.297 -4.449 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.400 7.415 -3.168 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.437 6.182 -2.368 1.00 0.00 H new ATOM 0 HH TYR A 44 4.678 6.121 -0.815 1.00 0.00 H new ATOM 712 N LYS A 45 3.343 11.379 -6.987 1.00 0.00 N ATOM 713 CA LYS A 45 2.783 12.583 -6.313 1.00 0.00 C ATOM 714 C LYS A 45 1.323 12.321 -5.947 1.00 0.00 C ATOM 715 O LYS A 45 0.498 13.213 -5.954 1.00 0.00 O ATOM 716 CB LYS A 45 2.861 13.787 -7.252 1.00 0.00 C ATOM 717 CG LYS A 45 4.193 13.775 -8.012 1.00 0.00 C ATOM 718 CD LYS A 45 5.256 14.510 -7.193 1.00 0.00 C ATOM 719 CE LYS A 45 5.058 16.020 -7.337 1.00 0.00 C ATOM 720 NZ LYS A 45 6.385 16.686 -7.462 1.00 0.00 N ATOM 0 H LYS A 45 3.203 11.342 -7.997 1.00 0.00 H new ATOM 0 HA LYS A 45 3.359 12.793 -5.412 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.030 13.763 -7.957 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.767 14.711 -6.681 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.508 12.748 -8.198 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.073 14.253 -8.984 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.186 14.222 -6.144 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.252 14.229 -7.535 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.447 16.235 -8.214 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.523 16.411 -6.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.250 17.713 -7.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.953 16.491 -6.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.879 16.320 -8.301 1.00 0.00 H new ATOM 734 N ASP A 46 0.997 11.099 -5.633 1.00 0.00 N ATOM 735 CA ASP A 46 -0.409 10.772 -5.272 1.00 0.00 C ATOM 736 C ASP A 46 -0.467 10.297 -3.818 1.00 0.00 C ATOM 737 O ASP A 46 -1.507 9.906 -3.326 1.00 0.00 O ATOM 738 CB ASP A 46 -0.916 9.660 -6.195 1.00 0.00 C ATOM 739 CG ASP A 46 -2.406 9.864 -6.475 1.00 0.00 C ATOM 740 OD1 ASP A 46 -3.118 10.227 -5.553 1.00 0.00 O ATOM 741 OD2 ASP A 46 -2.809 9.655 -7.607 1.00 0.00 O ATOM 0 H ASP A 46 1.645 10.312 -5.611 1.00 0.00 H new ATOM 0 HA ASP A 46 -1.034 11.658 -5.385 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -0.356 9.666 -7.130 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -0.753 8.687 -5.732 1.00 0.00 H new ATOM 746 N GLY A 47 0.643 10.315 -3.128 1.00 0.00 N ATOM 747 CA GLY A 47 0.647 9.850 -1.708 1.00 0.00 C ATOM 748 C GLY A 47 0.905 8.342 -1.680 1.00 0.00 C ATOM 749 O GLY A 47 1.641 7.844 -0.851 1.00 0.00 O ATOM 0 H GLY A 47 1.545 10.631 -3.484 1.00 0.00 H new ATOM 0 HA2 GLY A 47 1.417 10.375 -1.142 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -0.308 10.078 -1.234 1.00 0.00 H new ATOM 753 N ASP A 48 0.312 7.627 -2.604 1.00 0.00 N ATOM 754 CA ASP A 48 0.504 6.142 -2.688 1.00 0.00 C ATOM 755 C ASP A 48 -0.733 5.487 -3.316 1.00 0.00 C ATOM 756 O ASP A 48 -0.916 4.291 -3.213 1.00 0.00 O ATOM 757 CB ASP A 48 0.725 5.548 -1.292 1.00 0.00 C ATOM 758 CG ASP A 48 -0.248 6.185 -0.301 1.00 0.00 C ATOM 759 OD1 ASP A 48 -1.069 6.971 -0.735 1.00 0.00 O ATOM 760 OD2 ASP A 48 -0.153 5.876 0.875 1.00 0.00 O ATOM 0 H ASP A 48 -0.307 8.014 -3.316 1.00 0.00 H new ATOM 0 HA ASP A 48 1.380 5.947 -3.306 1.00 0.00 H new ATOM 0 HB2 ASP A 48 0.578 4.468 -1.318 1.00 0.00 H new ATOM 0 HB3 ASP A 48 1.752 5.722 -0.971 1.00 0.00 H new ATOM 765 N GLN A 49 -1.587 6.255 -3.958 1.00 0.00 N ATOM 766 CA GLN A 49 -2.811 5.677 -4.591 1.00 0.00 C ATOM 767 C GLN A 49 -3.814 5.206 -3.527 1.00 0.00 C ATOM 768 O GLN A 49 -4.953 4.913 -3.831 1.00 0.00 O ATOM 769 CB GLN A 49 -2.408 4.529 -5.502 1.00 0.00 C ATOM 770 CG GLN A 49 -1.704 5.114 -6.718 1.00 0.00 C ATOM 771 CD GLN A 49 -2.660 6.060 -7.440 1.00 0.00 C ATOM 772 OE1 GLN A 49 -3.861 5.957 -7.294 1.00 0.00 O ATOM 773 NE2 GLN A 49 -2.175 6.982 -8.218 1.00 0.00 N ATOM 0 H GLN A 49 -1.484 7.264 -4.069 1.00 0.00 H new ATOM 0 HA GLN A 49 -3.304 6.449 -5.182 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.748 3.839 -4.976 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -3.286 3.960 -5.808 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -0.805 5.649 -6.411 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -1.386 4.316 -7.389 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -1.166 7.068 -8.340 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.804 7.620 -8.706 1.00 0.00 H new ATOM 782 N CYS A 50 -3.417 5.144 -2.282 1.00 0.00 N ATOM 783 CA CYS A 50 -4.366 4.711 -1.220 1.00 0.00 C ATOM 784 C CYS A 50 -4.245 5.644 -0.004 1.00 0.00 C ATOM 785 O CYS A 50 -4.781 5.366 1.050 1.00 0.00 O ATOM 786 CB CYS A 50 -4.038 3.276 -0.799 1.00 0.00 C ATOM 787 SG CYS A 50 -5.298 2.683 0.360 1.00 0.00 S ATOM 0 H CYS A 50 -2.478 5.375 -1.958 1.00 0.00 H new ATOM 0 HA CYS A 50 -5.385 4.754 -1.606 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -4.001 2.628 -1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -3.053 3.239 -0.333 1.00 0.00 H new ATOM 792 N GLU A 51 -3.545 6.749 -0.133 1.00 0.00 N ATOM 793 CA GLU A 51 -3.403 7.678 1.028 1.00 0.00 C ATOM 794 C GLU A 51 -4.784 8.147 1.503 1.00 0.00 C ATOM 795 O GLU A 51 -5.114 8.051 2.668 1.00 0.00 O ATOM 796 CB GLU A 51 -2.578 8.897 0.606 1.00 0.00 C ATOM 797 CG GLU A 51 -2.641 9.961 1.703 1.00 0.00 C ATOM 798 CD GLU A 51 -1.238 10.515 1.957 1.00 0.00 C ATOM 799 OE1 GLU A 51 -0.477 10.607 1.007 1.00 0.00 O ATOM 800 OE2 GLU A 51 -0.947 10.837 3.097 1.00 0.00 O ATOM 0 H GLU A 51 -3.071 7.043 -0.987 1.00 0.00 H new ATOM 0 HA GLU A 51 -2.903 7.153 1.842 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -1.543 8.605 0.427 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -2.961 9.302 -0.331 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -3.313 10.766 1.406 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -3.045 9.531 2.619 1.00 0.00 H new ATOM 807 N GLY A 52 -5.586 8.670 0.614 1.00 0.00 N ATOM 808 CA GLY A 52 -6.935 9.165 1.017 1.00 0.00 C ATOM 809 C GLY A 52 -7.844 7.999 1.419 1.00 0.00 C ATOM 810 O GLY A 52 -8.965 8.199 1.842 1.00 0.00 O ATOM 0 H GLY A 52 -5.365 8.776 -0.376 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -6.838 9.861 1.850 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -7.386 9.717 0.192 1.00 0.00 H new ATOM 814 N HIS A 53 -7.382 6.786 1.291 1.00 0.00 N ATOM 815 CA HIS A 53 -8.237 5.623 1.669 1.00 0.00 C ATOM 816 C HIS A 53 -9.406 5.509 0.682 1.00 0.00 C ATOM 817 O HIS A 53 -10.540 5.771 1.032 1.00 0.00 O ATOM 818 CB HIS A 53 -8.783 5.827 3.084 1.00 0.00 C ATOM 819 CG HIS A 53 -9.390 4.541 3.573 1.00 0.00 C ATOM 820 ND1 HIS A 53 -9.897 3.455 2.905 1.00 0.00 N flip ATOM 821 CD2 HIS A 53 -9.532 4.256 4.922 1.00 0.00 C flip ATOM 822 CE1 HIS A 53 -10.347 2.509 3.821 1.00 0.00 C flip ATOM 823 NE2 HIS A 53 -10.104 3.042 5.022 1.00 0.00 N flip ATOM 0 H HIS A 53 -6.453 6.549 0.942 1.00 0.00 H new ATOM 0 HA HIS A 53 -7.643 4.710 1.639 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.982 6.142 3.753 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -9.531 6.620 3.087 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -9.237 4.892 5.743 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -10.796 1.550 3.607 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -10.325 2.585 5.906 1.00 0.00 H new ATOM 831 N PRO A 54 -9.085 5.126 -0.527 1.00 0.00 N ATOM 832 CA PRO A 54 -10.084 4.970 -1.604 1.00 0.00 C ATOM 833 C PRO A 54 -11.144 3.926 -1.235 1.00 0.00 C ATOM 834 O PRO A 54 -12.308 4.071 -1.549 1.00 0.00 O ATOM 835 CB PRO A 54 -9.274 4.483 -2.813 1.00 0.00 C ATOM 836 CG PRO A 54 -7.780 4.452 -2.405 1.00 0.00 C ATOM 837 CD PRO A 54 -7.697 4.820 -0.918 1.00 0.00 C ATOM 0 HA PRO A 54 -10.618 5.901 -1.794 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -9.606 3.491 -3.120 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -9.423 5.147 -3.664 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -7.356 3.463 -2.579 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -7.204 5.156 -3.006 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -7.293 3.997 -0.329 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -7.043 5.677 -0.759 1.00 0.00 H new ATOM 845 N CYS A 55 -10.745 2.865 -0.592 1.00 0.00 N ATOM 846 CA CYS A 55 -11.726 1.796 -0.226 1.00 0.00 C ATOM 847 C CYS A 55 -12.537 2.230 1.001 1.00 0.00 C ATOM 848 O CYS A 55 -12.260 3.246 1.608 1.00 0.00 O ATOM 849 CB CYS A 55 -10.984 0.489 0.083 1.00 0.00 C ATOM 850 SG CYS A 55 -9.467 0.388 -0.908 1.00 0.00 S ATOM 0 H CYS A 55 -9.783 2.688 -0.302 1.00 0.00 H new ATOM 0 HA CYS A 55 -12.403 1.635 -1.065 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -10.739 0.442 1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -11.627 -0.364 -0.133 1.00 0.00 H new ATOM 855 N LEU A 56 -13.546 1.476 1.368 1.00 0.00 N ATOM 856 CA LEU A 56 -14.372 1.861 2.545 1.00 0.00 C ATOM 857 C LEU A 56 -14.924 0.619 3.235 1.00 0.00 C ATOM 858 O LEU A 56 -14.596 -0.499 2.900 1.00 0.00 O ATOM 859 CB LEU A 56 -15.552 2.708 2.081 1.00 0.00 C ATOM 860 CG LEU A 56 -15.234 4.203 2.136 1.00 0.00 C ATOM 861 CD1 LEU A 56 -16.552 4.974 2.126 1.00 0.00 C ATOM 862 CD2 LEU A 56 -14.467 4.543 3.417 1.00 0.00 C ATOM 0 H LEU A 56 -13.829 0.614 0.902 1.00 0.00 H new ATOM 0 HA LEU A 56 -13.744 2.420 3.239 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -15.820 2.431 1.062 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -16.419 2.497 2.707 1.00 0.00 H new ATOM 0 HG LEU A 56 -14.618 4.474 1.278 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -16.348 6.044 2.165 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -17.102 4.742 1.214 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -17.148 4.687 2.992 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -14.250 5.611 3.438 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -15.072 4.278 4.284 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -13.533 3.982 3.441 1.00 0.00 H new ATOM 874 N ASN A 57 -15.772 0.830 4.201 1.00 0.00 N ATOM 875 CA ASN A 57 -16.370 -0.303 4.952 1.00 0.00 C ATOM 876 C ASN A 57 -15.311 -1.356 5.242 1.00 0.00 C ATOM 877 O ASN A 57 -15.397 -2.483 4.812 1.00 0.00 O ATOM 878 CB ASN A 57 -17.536 -0.910 4.162 1.00 0.00 C ATOM 879 CG ASN A 57 -18.822 -0.151 4.487 1.00 0.00 C ATOM 880 OD1 ASN A 57 -19.795 -0.736 4.917 1.00 0.00 O ATOM 881 ND2 ASN A 57 -18.866 1.132 4.298 1.00 0.00 N ATOM 0 H ASN A 57 -16.079 1.754 4.505 1.00 0.00 H new ATOM 0 HA ASN A 57 -16.757 0.068 5.901 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -17.331 -0.858 3.093 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -17.650 -1.964 4.414 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -19.719 1.650 4.511 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -18.048 1.623 3.937 1.00 0.00 H new ATOM 888 N GLN A 58 -14.323 -0.997 6.008 1.00 0.00 N ATOM 889 CA GLN A 58 -13.280 -1.987 6.381 1.00 0.00 C ATOM 890 C GLN A 58 -12.804 -2.730 5.139 1.00 0.00 C ATOM 891 O GLN A 58 -12.466 -3.896 5.188 1.00 0.00 O ATOM 892 CB GLN A 58 -13.891 -2.991 7.364 1.00 0.00 C ATOM 893 CG GLN A 58 -15.016 -2.326 8.175 1.00 0.00 C ATOM 894 CD GLN A 58 -14.408 -1.462 9.281 1.00 0.00 C ATOM 895 OE1 GLN A 58 -13.621 -0.471 8.961 1.00 0.00 O flip ATOM 896 NE2 GLN A 58 -14.651 -1.690 10.449 1.00 0.00 N flip ATOM 0 H GLN A 58 -14.193 -0.061 6.392 1.00 0.00 H new ATOM 0 HA GLN A 58 -12.433 -1.475 6.837 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -14.284 -3.850 6.820 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -13.120 -3.366 8.038 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -15.637 -1.714 7.521 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -15.664 -3.087 8.609 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -15.266 -2.464 10.700 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -14.240 -1.107 11.179 1.00 0.00 H new ATOM 905 N GLY A 59 -12.778 -2.066 4.029 1.00 0.00 N ATOM 906 CA GLY A 59 -12.326 -2.732 2.778 1.00 0.00 C ATOM 907 C GLY A 59 -10.800 -2.803 2.758 1.00 0.00 C ATOM 908 O GLY A 59 -10.123 -1.893 3.194 1.00 0.00 O ATOM 0 H GLY A 59 -13.050 -1.088 3.928 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -12.748 -3.735 2.715 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -12.686 -2.180 1.910 1.00 0.00 H new ATOM 912 N HIS A 60 -10.250 -3.866 2.238 1.00 0.00 N ATOM 913 CA HIS A 60 -8.766 -3.970 2.177 1.00 0.00 C ATOM 914 C HIS A 60 -8.297 -3.127 0.998 1.00 0.00 C ATOM 915 O HIS A 60 -8.744 -3.300 -0.118 1.00 0.00 O ATOM 916 CB HIS A 60 -8.346 -5.428 1.973 1.00 0.00 C ATOM 917 CG HIS A 60 -8.896 -6.270 3.091 1.00 0.00 C ATOM 918 ND1 HIS A 60 -10.104 -6.941 2.985 1.00 0.00 N ATOM 919 CD2 HIS A 60 -8.415 -6.560 4.344 1.00 0.00 C ATOM 920 CE1 HIS A 60 -10.307 -7.596 4.143 1.00 0.00 C ATOM 921 NE2 HIS A 60 -9.307 -7.397 5.006 1.00 0.00 N ATOM 0 H HIS A 60 -10.761 -4.662 1.855 1.00 0.00 H new ATOM 0 HA HIS A 60 -8.321 -3.617 3.107 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -8.714 -5.793 1.014 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -7.259 -5.504 1.947 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -7.485 -6.194 4.753 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -11.173 -8.208 4.349 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -9.217 -7.777 5.948 1.00 0.00 H new ATOM 929 N CYS A 61 -7.434 -2.185 1.239 1.00 0.00 N ATOM 930 CA CYS A 61 -6.984 -1.300 0.134 1.00 0.00 C ATOM 931 C CYS A 61 -5.611 -1.713 -0.390 1.00 0.00 C ATOM 932 O CYS A 61 -4.607 -1.561 0.277 1.00 0.00 O ATOM 933 CB CYS A 61 -6.889 0.129 0.656 1.00 0.00 C ATOM 934 SG CYS A 61 -6.266 1.221 -0.648 1.00 0.00 S ATOM 0 H CYS A 61 -7.021 -1.989 2.151 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.705 -1.378 -0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -7.869 0.469 0.990 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -6.227 0.166 1.521 1.00 0.00 H new ATOM 939 N LYS A 62 -5.555 -2.174 -1.605 1.00 0.00 N ATOM 940 CA LYS A 62 -4.240 -2.526 -2.201 1.00 0.00 C ATOM 941 C LYS A 62 -3.616 -1.208 -2.648 1.00 0.00 C ATOM 942 O LYS A 62 -4.105 -0.154 -2.295 1.00 0.00 O ATOM 943 CB LYS A 62 -4.441 -3.452 -3.404 1.00 0.00 C ATOM 944 CG LYS A 62 -3.884 -4.841 -3.082 1.00 0.00 C ATOM 945 CD LYS A 62 -4.950 -5.662 -2.354 1.00 0.00 C ATOM 946 CE LYS A 62 -4.865 -7.122 -2.803 1.00 0.00 C ATOM 947 NZ LYS A 62 -4.867 -7.186 -4.293 1.00 0.00 N ATOM 0 H LYS A 62 -6.362 -2.322 -2.211 1.00 0.00 H new ATOM 0 HA LYS A 62 -3.602 -3.048 -1.488 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -5.501 -3.522 -3.649 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -3.938 -3.042 -4.280 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -3.585 -5.346 -4.000 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -2.992 -4.752 -2.462 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -4.804 -5.593 -1.276 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -5.941 -5.262 -2.568 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -3.958 -7.582 -2.410 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -5.708 -7.686 -2.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -5.337 -8.061 -4.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -5.378 -6.365 -4.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -3.887 -7.177 -4.642 1.00 0.00 H new ATOM 974 N GLY A 64 -0.287 0.942 -5.249 1.00 0.00 N ATOM 975 CA GLY A 64 0.550 1.007 -6.477 1.00 0.00 C ATOM 976 C GLY A 64 0.697 2.481 -6.855 1.00 0.00 C ATOM 977 O GLY A 64 0.096 3.341 -6.242 1.00 0.00 O ATOM 0 HA2 GLY A 64 1.527 0.557 -6.299 1.00 0.00 H new ATOM 0 HA3 GLY A 64 0.084 0.448 -7.288 1.00 0.00 H new ATOM 981 N ILE A 65 1.481 2.798 -7.846 1.00 0.00 N ATOM 982 CA ILE A 65 1.632 4.232 -8.220 1.00 0.00 C ATOM 983 C ILE A 65 0.641 4.585 -9.326 1.00 0.00 C ATOM 984 O ILE A 65 -0.224 5.416 -9.149 1.00 0.00 O ATOM 985 CB ILE A 65 3.050 4.497 -8.691 1.00 0.00 C ATOM 986 CG1 ILE A 65 3.991 4.458 -7.489 1.00 0.00 C ATOM 987 CG2 ILE A 65 3.124 5.877 -9.356 1.00 0.00 C ATOM 988 CD1 ILE A 65 3.571 5.518 -6.472 1.00 0.00 C ATOM 0 H ILE A 65 2.018 2.137 -8.407 1.00 0.00 H new ATOM 0 HA ILE A 65 1.427 4.852 -7.347 1.00 0.00 H new ATOM 0 HB ILE A 65 3.344 3.736 -9.414 1.00 0.00 H new ATOM 0 HG12 ILE A 65 3.969 3.470 -7.029 1.00 0.00 H new ATOM 0 HG13 ILE A 65 5.017 4.636 -7.812 1.00 0.00 H new ATOM 0 HG21 ILE A 65 4.144 6.064 -9.693 1.00 0.00 H new ATOM 0 HG22 ILE A 65 2.448 5.906 -10.211 1.00 0.00 H new ATOM 0 HG23 ILE A 65 2.833 6.643 -8.637 1.00 0.00 H new ATOM 0 HD11 ILE A 65 4.244 5.488 -5.615 1.00 0.00 H new ATOM 0 HD12 ILE A 65 3.616 6.504 -6.934 1.00 0.00 H new ATOM 0 HD13 ILE A 65 2.552 5.320 -6.140 1.00 0.00 H new ATOM 1000 N GLY A 66 0.746 3.957 -10.463 1.00 0.00 N ATOM 1001 CA GLY A 66 -0.211 4.267 -11.559 1.00 0.00 C ATOM 1002 C GLY A 66 -1.627 4.261 -10.987 1.00 0.00 C ATOM 1003 O GLY A 66 -2.519 4.905 -11.499 1.00 0.00 O ATOM 0 H GLY A 66 1.447 3.248 -10.680 1.00 0.00 H new ATOM 0 HA2 GLY A 66 0.016 5.240 -11.996 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -0.123 3.531 -12.358 1.00 0.00 H new ATOM 1007 N ASP A 67 -1.828 3.545 -9.913 1.00 0.00 N ATOM 1008 CA ASP A 67 -3.177 3.497 -9.280 1.00 0.00 C ATOM 1009 C ASP A 67 -3.156 2.528 -8.092 1.00 0.00 C ATOM 1010 O ASP A 67 -2.154 2.366 -7.425 1.00 0.00 O ATOM 1011 CB ASP A 67 -4.226 3.043 -10.301 1.00 0.00 C ATOM 1012 CG ASP A 67 -4.145 1.526 -10.492 1.00 0.00 C ATOM 1013 OD1 ASP A 67 -3.153 1.070 -11.036 1.00 0.00 O ATOM 1014 OD2 ASP A 67 -5.075 0.847 -10.089 1.00 0.00 O ATOM 0 H ASP A 67 -1.112 2.989 -9.445 1.00 0.00 H new ATOM 0 HA ASP A 67 -3.438 4.495 -8.928 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -5.223 3.323 -9.960 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -4.062 3.547 -11.253 1.00 0.00 H new ATOM 1019 N TYR A 68 -4.264 1.899 -7.816 1.00 0.00 N ATOM 1020 CA TYR A 68 -4.330 0.957 -6.665 1.00 0.00 C ATOM 1021 C TYR A 68 -5.520 0.019 -6.850 1.00 0.00 C ATOM 1022 O TYR A 68 -6.125 -0.044 -7.903 1.00 0.00 O ATOM 1023 CB TYR A 68 -4.548 1.762 -5.390 1.00 0.00 C ATOM 1024 CG TYR A 68 -5.701 2.708 -5.617 1.00 0.00 C ATOM 1025 CD1 TYR A 68 -5.526 3.808 -6.466 1.00 0.00 C ATOM 1026 CD2 TYR A 68 -6.945 2.489 -4.999 1.00 0.00 C ATOM 1027 CE1 TYR A 68 -6.574 4.691 -6.698 1.00 0.00 C ATOM 1028 CE2 TYR A 68 -8.001 3.381 -5.237 1.00 0.00 C ATOM 1029 CZ TYR A 68 -7.814 4.483 -6.084 1.00 0.00 C ATOM 1030 OH TYR A 68 -8.855 5.359 -6.317 1.00 0.00 O ATOM 0 H TYR A 68 -5.132 1.998 -8.342 1.00 0.00 H new ATOM 0 HA TYR A 68 -3.406 0.382 -6.605 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -4.762 1.097 -4.553 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -3.646 2.318 -5.133 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -4.571 3.971 -6.943 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -7.086 1.640 -4.346 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -6.431 5.538 -7.353 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -8.960 3.219 -4.767 1.00 0.00 H new ATOM 0 HH TYR A 68 -9.645 5.069 -5.815 1.00 0.00 H new ATOM 1040 N THR A 69 -5.874 -0.689 -5.821 1.00 0.00 N ATOM 1041 CA THR A 69 -7.033 -1.604 -5.894 1.00 0.00 C ATOM 1042 C THR A 69 -7.722 -1.593 -4.536 1.00 0.00 C ATOM 1043 O THR A 69 -7.211 -1.038 -3.585 1.00 0.00 O ATOM 1044 CB THR A 69 -6.559 -3.012 -6.212 1.00 0.00 C ATOM 1045 OG1 THR A 69 -5.175 -3.130 -5.917 1.00 0.00 O ATOM 1046 CG2 THR A 69 -6.801 -3.312 -7.691 1.00 0.00 C ATOM 0 H THR A 69 -5.400 -0.670 -4.918 1.00 0.00 H new ATOM 0 HA THR A 69 -7.721 -1.283 -6.676 1.00 0.00 H new ATOM 0 HB THR A 69 -7.115 -3.726 -5.605 1.00 0.00 H new ATOM 0 HG1 THR A 69 -4.873 -4.040 -6.122 1.00 0.00 H new ATOM 0 HG21 THR A 69 -6.461 -4.322 -7.918 1.00 0.00 H new ATOM 0 HG22 THR A 69 -7.866 -3.230 -7.909 1.00 0.00 H new ATOM 0 HG23 THR A 69 -6.250 -2.598 -8.302 1.00 0.00 H new ATOM 1054 N CYS A 70 -8.864 -2.200 -4.418 1.00 0.00 N ATOM 1055 CA CYS A 70 -9.541 -2.217 -3.111 1.00 0.00 C ATOM 1056 C CYS A 70 -10.071 -3.626 -2.864 1.00 0.00 C ATOM 1057 O CYS A 70 -9.834 -4.538 -3.630 1.00 0.00 O ATOM 1058 CB CYS A 70 -10.710 -1.235 -3.105 1.00 0.00 C ATOM 1059 SG CYS A 70 -10.096 0.439 -2.824 1.00 0.00 S ATOM 0 H CYS A 70 -9.353 -2.683 -5.172 1.00 0.00 H new ATOM 0 HA CYS A 70 -8.836 -1.927 -2.332 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -11.243 -1.283 -4.055 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -11.422 -1.507 -2.326 1.00 0.00 H new ATOM 1064 N THR A 71 -10.793 -3.802 -1.807 1.00 0.00 N ATOM 1065 CA THR A 71 -11.361 -5.146 -1.496 1.00 0.00 C ATOM 1066 C THR A 71 -12.526 -4.987 -0.518 1.00 0.00 C ATOM 1067 O THR A 71 -12.555 -4.070 0.278 1.00 0.00 O ATOM 1068 CB THR A 71 -10.280 -6.016 -0.859 1.00 0.00 C ATOM 1069 OG1 THR A 71 -8.998 -5.542 -1.243 1.00 0.00 O ATOM 1070 CG2 THR A 71 -10.451 -7.460 -1.313 1.00 0.00 C ATOM 0 H THR A 71 -11.021 -3.071 -1.133 1.00 0.00 H new ATOM 0 HA THR A 71 -11.715 -5.617 -2.413 1.00 0.00 H new ATOM 0 HB THR A 71 -10.371 -5.967 0.226 1.00 0.00 H new ATOM 0 HG1 THR A 71 -8.798 -4.712 -0.761 1.00 0.00 H new ATOM 0 HG21 THR A 71 -9.678 -8.079 -0.857 1.00 0.00 H new ATOM 0 HG22 THR A 71 -11.433 -7.823 -1.009 1.00 0.00 H new ATOM 0 HG23 THR A 71 -10.365 -7.513 -2.398 1.00 0.00 H new ATOM 1078 N CYS A 72 -13.484 -5.871 -0.563 1.00 0.00 N ATOM 1079 CA CYS A 72 -14.637 -5.761 0.375 1.00 0.00 C ATOM 1080 C CYS A 72 -14.720 -7.042 1.225 1.00 0.00 C ATOM 1081 O CYS A 72 -14.774 -8.137 0.703 1.00 0.00 O ATOM 1082 CB CYS A 72 -15.931 -5.582 -0.428 1.00 0.00 C ATOM 1083 SG CYS A 72 -15.971 -3.936 -1.196 1.00 0.00 S ATOM 0 H CYS A 72 -13.519 -6.662 -1.206 1.00 0.00 H new ATOM 0 HA CYS A 72 -14.502 -4.901 1.030 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -16.000 -6.352 -1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -16.794 -5.707 0.226 1.00 0.00 H new ATOM 1088 N ALA A 73 -14.715 -6.915 2.531 1.00 0.00 N ATOM 1089 CA ALA A 73 -14.777 -8.123 3.408 1.00 0.00 C ATOM 1090 C ALA A 73 -16.015 -8.959 3.104 1.00 0.00 C ATOM 1091 O ALA A 73 -16.823 -8.624 2.260 1.00 0.00 O ATOM 1092 CB ALA A 73 -14.871 -7.688 4.863 1.00 0.00 C ATOM 0 H ALA A 73 -14.671 -6.024 3.026 1.00 0.00 H new ATOM 0 HA ALA A 73 -13.879 -8.712 3.225 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -14.916 -8.569 5.504 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -13.994 -7.095 5.123 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -15.770 -7.088 5.006 1.00 0.00 H new ATOM 1098 N GLU A 74 -16.175 -10.043 3.817 1.00 0.00 N ATOM 1099 CA GLU A 74 -17.343 -10.900 3.627 1.00 0.00 C ATOM 1100 C GLU A 74 -18.528 -10.257 4.298 1.00 0.00 C ATOM 1101 O GLU A 74 -18.714 -10.285 5.498 1.00 0.00 O ATOM 1102 CB GLU A 74 -17.060 -12.243 4.217 1.00 0.00 C ATOM 1103 CG GLU A 74 -17.772 -13.306 3.406 1.00 0.00 C ATOM 1104 CD GLU A 74 -18.466 -14.297 4.342 1.00 0.00 C ATOM 1105 OE1 GLU A 74 -19.472 -13.926 4.925 1.00 0.00 O ATOM 1106 OE2 GLU A 74 -17.982 -15.410 4.459 1.00 0.00 O ATOM 0 H GLU A 74 -15.523 -10.362 4.533 1.00 0.00 H new ATOM 0 HA GLU A 74 -17.564 -11.025 2.567 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -15.986 -12.432 4.222 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -17.395 -12.275 5.254 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -18.505 -12.842 2.746 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -17.058 -13.831 2.771 1.00 0.00 H new ATOM 1113 N GLY A 75 -19.297 -9.660 3.488 1.00 0.00 N ATOM 1114 CA GLY A 75 -20.513 -8.932 3.945 1.00 0.00 C ATOM 1115 C GLY A 75 -20.384 -7.467 3.555 1.00 0.00 C ATOM 1116 O GLY A 75 -21.007 -6.597 4.131 1.00 0.00 O ATOM 0 H GLY A 75 -19.146 -9.632 2.480 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -21.405 -9.366 3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -20.626 -9.026 5.025 1.00 0.00 H new ATOM 1120 N PHE A 76 -19.547 -7.188 2.606 1.00 0.00 N ATOM 1121 CA PHE A 76 -19.327 -5.790 2.194 1.00 0.00 C ATOM 1122 C PHE A 76 -19.748 -5.605 0.735 1.00 0.00 C ATOM 1123 O PHE A 76 -19.819 -6.551 -0.023 1.00 0.00 O ATOM 1124 CB PHE A 76 -17.848 -5.508 2.369 1.00 0.00 C ATOM 1125 CG PHE A 76 -17.556 -5.510 3.845 1.00 0.00 C ATOM 1126 CD1 PHE A 76 -17.766 -6.667 4.611 1.00 0.00 C ATOM 1127 CD2 PHE A 76 -17.101 -4.349 4.447 1.00 0.00 C ATOM 1128 CE1 PHE A 76 -17.513 -6.646 5.988 1.00 0.00 C ATOM 1129 CE2 PHE A 76 -16.843 -4.325 5.825 1.00 0.00 C ATOM 1130 CZ PHE A 76 -17.051 -5.474 6.595 1.00 0.00 C ATOM 0 H PHE A 76 -19.000 -7.880 2.093 1.00 0.00 H new ATOM 0 HA PHE A 76 -19.920 -5.100 2.795 1.00 0.00 H new ATOM 0 HB2 PHE A 76 -17.251 -6.264 1.860 1.00 0.00 H new ATOM 0 HB3 PHE A 76 -17.587 -4.546 1.928 1.00 0.00 H new ATOM 0 HD1 PHE A 76 -18.122 -7.571 4.140 1.00 0.00 H new ATOM 0 HD2 PHE A 76 -16.945 -3.460 3.854 1.00 0.00 H new ATOM 0 HE1 PHE A 76 -17.675 -7.534 6.581 1.00 0.00 H new ATOM 0 HE2 PHE A 76 -16.484 -3.420 6.292 1.00 0.00 H new ATOM 0 HZ PHE A 76 -16.855 -5.456 7.657 1.00 0.00 H new ATOM 1140 N GLU A 77 -20.038 -4.398 0.337 1.00 0.00 N ATOM 1141 CA GLU A 77 -20.466 -4.168 -1.079 1.00 0.00 C ATOM 1142 C GLU A 77 -20.279 -2.699 -1.463 1.00 0.00 C ATOM 1143 O GLU A 77 -20.139 -1.839 -0.620 1.00 0.00 O ATOM 1144 CB GLU A 77 -21.945 -4.532 -1.234 1.00 0.00 C ATOM 1145 CG GLU A 77 -22.674 -4.292 0.089 1.00 0.00 C ATOM 1146 CD GLU A 77 -24.179 -4.195 -0.168 1.00 0.00 C ATOM 1147 OE1 GLU A 77 -24.558 -4.117 -1.325 1.00 0.00 O ATOM 1148 OE2 GLU A 77 -24.927 -4.202 0.796 1.00 0.00 O ATOM 0 H GLU A 77 -19.999 -3.564 0.923 1.00 0.00 H new ATOM 0 HA GLU A 77 -19.854 -4.792 -1.730 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -22.397 -3.932 -2.024 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -22.044 -5.576 -1.531 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -22.465 -5.105 0.784 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -22.314 -3.374 0.554 1.00 0.00 H new ATOM 1155 N GLY A 78 -20.287 -2.408 -2.738 1.00 0.00 N ATOM 1156 CA GLY A 78 -20.120 -0.996 -3.188 1.00 0.00 C ATOM 1157 C GLY A 78 -18.739 -0.819 -3.821 1.00 0.00 C ATOM 1158 O GLY A 78 -17.874 -1.661 -3.685 1.00 0.00 O ATOM 0 H GLY A 78 -20.402 -3.090 -3.488 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -20.897 -0.739 -3.908 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -20.233 -0.318 -2.342 1.00 0.00 H new ATOM 1162 N LYS A 79 -18.521 0.270 -4.512 1.00 0.00 N ATOM 1163 CA LYS A 79 -17.204 0.498 -5.141 1.00 0.00 C ATOM 1164 C LYS A 79 -16.123 0.428 -4.075 1.00 0.00 C ATOM 1165 O LYS A 79 -15.053 -0.112 -4.275 1.00 0.00 O ATOM 1166 CB LYS A 79 -17.211 1.870 -5.791 1.00 0.00 C ATOM 1167 CG LYS A 79 -16.363 1.820 -7.049 1.00 0.00 C ATOM 1168 CD LYS A 79 -17.270 1.650 -8.268 1.00 0.00 C ATOM 1169 CE LYS A 79 -16.505 0.924 -9.378 1.00 0.00 C ATOM 1170 NZ LYS A 79 -17.015 1.368 -10.706 1.00 0.00 N ATOM 0 H LYS A 79 -19.207 1.009 -4.663 1.00 0.00 H new ATOM 0 HA LYS A 79 -17.004 -0.262 -5.896 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -18.231 2.167 -6.035 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -16.818 2.617 -5.101 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -15.778 2.735 -7.143 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -15.655 0.993 -6.991 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -18.161 1.084 -7.995 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -17.608 2.624 -8.622 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -15.439 1.135 -9.297 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -16.626 -0.154 -9.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -16.495 0.875 -11.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -18.028 1.145 -10.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -16.878 2.394 -10.805 1.00 0.00 H new ATOM 1184 N ASN A 80 -16.416 0.966 -2.938 1.00 0.00 N ATOM 1185 CA ASN A 80 -15.449 0.948 -1.814 1.00 0.00 C ATOM 1186 C ASN A 80 -16.077 0.187 -0.649 1.00 0.00 C ATOM 1187 O ASN A 80 -15.804 0.453 0.503 1.00 0.00 O ATOM 1188 CB ASN A 80 -15.150 2.386 -1.386 1.00 0.00 C ATOM 1189 CG ASN A 80 -14.659 3.184 -2.596 1.00 0.00 C ATOM 1190 OD1 ASN A 80 -13.886 2.689 -3.391 1.00 0.00 O ATOM 1191 ND2 ASN A 80 -15.082 4.406 -2.771 1.00 0.00 N ATOM 0 H ASN A 80 -17.302 1.428 -2.732 1.00 0.00 H new ATOM 0 HA ASN A 80 -14.521 0.463 -2.118 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -16.046 2.848 -0.971 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -14.395 2.394 -0.600 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -14.763 4.946 -3.576 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -15.731 4.821 -2.103 1.00 0.00 H new ATOM 1198 N CYS A 81 -16.933 -0.753 -0.937 1.00 0.00 N ATOM 1199 CA CYS A 81 -17.586 -1.509 0.161 1.00 0.00 C ATOM 1200 C CYS A 81 -18.535 -0.562 0.910 1.00 0.00 C ATOM 1201 O CYS A 81 -19.042 -0.876 1.968 1.00 0.00 O ATOM 1202 CB CYS A 81 -16.509 -2.029 1.112 1.00 0.00 C ATOM 1203 SG CYS A 81 -15.121 -2.691 0.153 1.00 0.00 S ATOM 0 H CYS A 81 -17.206 -1.028 -1.881 1.00 0.00 H new ATOM 0 HA CYS A 81 -18.151 -2.352 -0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -16.164 -1.225 1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -16.922 -2.805 1.756 1.00 0.00 H new ATOM 1208 N GLU A 82 -18.764 0.602 0.350 1.00 0.00 N ATOM 1209 CA GLU A 82 -19.656 1.619 0.974 1.00 0.00 C ATOM 1210 C GLU A 82 -20.756 0.981 1.822 1.00 0.00 C ATOM 1211 O GLU A 82 -21.037 1.418 2.920 1.00 0.00 O ATOM 1212 CB GLU A 82 -20.298 2.441 -0.140 1.00 0.00 C ATOM 1213 CG GLU A 82 -20.835 3.739 0.445 1.00 0.00 C ATOM 1214 CD GLU A 82 -21.029 4.765 -0.673 1.00 0.00 C ATOM 1215 OE1 GLU A 82 -21.261 4.351 -1.797 1.00 0.00 O ATOM 1216 OE2 GLU A 82 -20.943 5.947 -0.386 1.00 0.00 O ATOM 0 H GLU A 82 -18.356 0.893 -0.538 1.00 0.00 H new ATOM 0 HA GLU A 82 -19.054 2.243 1.634 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -19.566 2.654 -0.919 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -21.105 1.876 -0.606 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -21.782 3.556 0.953 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -20.142 4.127 1.192 1.00 0.00 H new ATOM 1223 N PHE A 83 -21.394 -0.027 1.321 1.00 0.00 N ATOM 1224 CA PHE A 83 -22.483 -0.671 2.080 1.00 0.00 C ATOM 1225 C PHE A 83 -21.980 -1.950 2.715 1.00 0.00 C ATOM 1226 O PHE A 83 -20.799 -2.186 2.875 1.00 0.00 O ATOM 1227 CB PHE A 83 -23.645 -1.010 1.139 1.00 0.00 C ATOM 1228 CG PHE A 83 -23.613 -0.104 -0.054 1.00 0.00 C ATOM 1229 CD1 PHE A 83 -23.641 1.275 0.134 1.00 0.00 C ATOM 1230 CD2 PHE A 83 -23.552 -0.641 -1.341 1.00 0.00 C ATOM 1231 CE1 PHE A 83 -23.610 2.127 -0.964 1.00 0.00 C ATOM 1232 CE2 PHE A 83 -23.520 0.209 -2.447 1.00 0.00 C ATOM 1233 CZ PHE A 83 -23.550 1.598 -2.261 1.00 0.00 C ATOM 0 H PHE A 83 -21.204 -0.437 0.406 1.00 0.00 H new ATOM 0 HA PHE A 83 -22.824 0.016 2.854 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -23.575 -2.050 0.819 1.00 0.00 H new ATOM 0 HB3 PHE A 83 -24.594 -0.901 1.664 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -23.687 1.683 1.133 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -23.530 -1.712 -1.480 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -23.632 3.197 -0.818 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -23.472 -0.202 -3.444 1.00 0.00 H new ATOM 0 HZ PHE A 83 -23.527 2.259 -3.115 1.00 0.00 H new ATOM 1243 N SER A 84 -22.904 -2.762 3.062 1.00 0.00 N ATOM 1244 CA SER A 84 -22.595 -4.074 3.697 1.00 0.00 C ATOM 1245 C SER A 84 -23.663 -5.088 3.283 1.00 0.00 C ATOM 1246 O SER A 84 -24.824 -4.952 3.616 1.00 0.00 O ATOM 1247 CB SER A 84 -22.600 -3.921 5.219 1.00 0.00 C ATOM 1248 OG SER A 84 -23.889 -4.254 5.718 1.00 0.00 O ATOM 0 H SER A 84 -23.899 -2.580 2.935 1.00 0.00 H new ATOM 0 HA SER A 84 -21.612 -4.418 3.375 1.00 0.00 H new ATOM 0 HB2 SER A 84 -21.846 -4.570 5.664 1.00 0.00 H new ATOM 0 HB3 SER A 84 -22.343 -2.898 5.495 1.00 0.00 H new ATOM 0 HG SER A 84 -24.562 -4.079 5.028 1.00 0.00 H new ATOM 1254 N THR A 85 -23.285 -6.101 2.552 1.00 0.00 N ATOM 1255 CA THR A 85 -24.283 -7.117 2.111 1.00 0.00 C ATOM 1256 C THR A 85 -24.864 -7.827 3.325 1.00 0.00 C ATOM 1257 O THR A 85 -25.906 -8.449 3.266 1.00 0.00 O ATOM 1258 CB THR A 85 -23.599 -8.128 1.202 1.00 0.00 C ATOM 1259 OG1 THR A 85 -22.782 -8.993 1.977 1.00 0.00 O ATOM 1260 CG2 THR A 85 -22.746 -7.363 0.204 1.00 0.00 C ATOM 0 H THR A 85 -22.328 -6.269 2.241 1.00 0.00 H new ATOM 0 HA THR A 85 -25.090 -6.625 1.568 1.00 0.00 H new ATOM 0 HB THR A 85 -24.340 -8.731 0.677 1.00 0.00 H new ATOM 0 HG1 THR A 85 -22.345 -9.644 1.389 1.00 0.00 H new ATOM 0 HG21 THR A 85 -22.244 -8.067 -0.460 1.00 0.00 H new ATOM 0 HG22 THR A 85 -23.380 -6.699 -0.383 1.00 0.00 H new ATOM 0 HG23 THR A 85 -22.001 -6.774 0.739 1.00 0.00 H new ATOM 1268 N ARG A 86 -24.188 -7.731 4.423 1.00 0.00 N ATOM 1269 CA ARG A 86 -24.674 -8.392 5.668 1.00 0.00 C ATOM 1270 C ARG A 86 -25.763 -7.532 6.311 1.00 0.00 C ATOM 1271 O ARG A 86 -26.195 -7.874 7.400 1.00 0.00 O ATOM 1272 CB ARG A 86 -23.511 -8.556 6.647 1.00 0.00 C ATOM 1273 CG ARG A 86 -23.112 -7.185 7.194 1.00 0.00 C ATOM 1274 CD ARG A 86 -21.781 -7.300 7.938 1.00 0.00 C ATOM 1275 NE ARG A 86 -21.768 -6.341 9.078 1.00 0.00 N ATOM 1276 CZ ARG A 86 -20.877 -6.461 10.025 1.00 0.00 C ATOM 1277 NH1 ARG A 86 -19.995 -7.423 9.979 1.00 0.00 N ATOM 1278 NH2 ARG A 86 -20.870 -5.619 11.021 1.00 0.00 N ATOM 1279 OXT ARG A 86 -26.147 -6.544 5.705 1.00 0.00 O ATOM 0 H ARG A 86 -23.311 -7.220 4.520 1.00 0.00 H new ATOM 0 HA ARG A 86 -25.083 -9.372 5.422 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -23.800 -9.216 7.465 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -22.662 -9.021 6.146 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -23.024 -6.468 6.378 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -23.885 -6.811 7.865 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -21.642 -8.318 8.303 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -20.954 -7.088 7.261 1.00 0.00 H new ATOM 0 HE ARG A 86 -22.456 -5.589 9.119 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -20.001 -8.083 9.202 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -19.300 -7.514 10.720 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -21.560 -4.868 11.059 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -20.175 -5.711 11.762 1.00 0.00 H new