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 Set 1.1: A 57 ASN : amide:sc= -2.17 X(o=-1.6,f=-2) USER MOD Set 1.2: A 84 SER OG : rot 79:sc= 0.582 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN :FLIP amide:sc= -15.7! C(o=-17!,f=-16!) USER MOD Single : A 37 THR OG1 : rot 84:sc= -6.13! 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 -30:sc= 0.519 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -14.6! C(o=-15!,f=-18!) USER MOD Single : A 53 HIS : no HD1:sc= -0.303 K(o=-0.3,f=-0.98) USER MOD Single : A 58 GLN :FLIP amide:sc= -1.63 F(o=-2.3,f=-1.6) USER MOD Single : A 60 HIS :FLIP no HD1:sc= -0.23 F(o=-0.96,f=-0.23) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= -2.26! USER MOD Single : A 71 THR OG1 : rot 74:sc= -0.343 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -1.4 K(o=-1.4,f=-3.3!) USER MOD Single : A 85 THR OG1 : rot 180:sc= -2.98! USER MOD ----------------------------------------------------------------- ATOM 264 N CYS A 17 5.533 -2.881 1.379 1.00 0.00 N ATOM 265 CA CYS A 17 6.700 -2.276 2.090 1.00 0.00 C ATOM 266 C CYS A 17 6.456 -2.319 3.604 1.00 0.00 C ATOM 267 O CYS A 17 7.088 -1.620 4.370 1.00 0.00 O ATOM 268 CB CYS A 17 6.844 -0.824 1.613 1.00 0.00 C ATOM 269 SG CYS A 17 8.096 0.060 2.576 1.00 0.00 S ATOM 0 HA CYS A 17 7.614 -2.830 1.874 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.117 -0.810 0.558 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.885 -0.313 1.701 1.00 0.00 H new ATOM 274 N LEU A 18 5.544 -3.138 4.047 1.00 0.00 N ATOM 275 CA LEU A 18 5.266 -3.217 5.511 1.00 0.00 C ATOM 276 C LEU A 18 6.567 -3.165 6.303 1.00 0.00 C ATOM 277 O LEU A 18 6.986 -2.123 6.767 1.00 0.00 O ATOM 278 CB LEU A 18 4.513 -4.510 5.830 1.00 0.00 C ATOM 279 CG LEU A 18 3.152 -4.160 6.436 1.00 0.00 C ATOM 280 CD1 LEU A 18 3.351 -3.576 7.836 1.00 0.00 C ATOM 281 CD2 LEU A 18 2.452 -3.131 5.547 1.00 0.00 C ATOM 0 H LEU A 18 4.980 -3.755 3.462 1.00 0.00 H new ATOM 0 HA LEU A 18 4.650 -2.364 5.795 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.380 -5.101 4.924 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.089 -5.119 6.526 1.00 0.00 H new ATOM 0 HG LEU A 18 2.540 -5.060 6.504 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.382 -3.327 8.267 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.852 -4.309 8.468 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.962 -2.675 7.771 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.482 -2.879 5.976 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.064 -2.231 5.481 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.311 -3.548 4.550 1.00 0.00 H new ATOM 327 N ALA A 21 9.275 -6.963 4.281 1.00 0.00 N ATOM 328 CA ALA A 21 9.035 -7.094 2.816 1.00 0.00 C ATOM 329 C ALA A 21 9.381 -5.776 2.119 1.00 0.00 C ATOM 330 O ALA A 21 9.111 -5.592 0.948 1.00 0.00 O ATOM 331 CB ALA A 21 7.565 -7.437 2.567 1.00 0.00 C ATOM 0 HA ALA A 21 9.664 -7.889 2.416 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.390 -7.533 1.495 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.323 -8.379 3.060 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.933 -6.644 2.968 1.00 0.00 H new ATOM 337 N CYS A 22 9.974 -4.854 2.830 1.00 0.00 N ATOM 338 CA CYS A 22 10.334 -3.548 2.205 1.00 0.00 C ATOM 339 C CYS A 22 11.868 -3.427 2.092 1.00 0.00 C ATOM 340 O CYS A 22 12.515 -4.295 1.543 1.00 0.00 O ATOM 341 CB CYS A 22 9.762 -2.414 3.056 1.00 0.00 C ATOM 342 SG CYS A 22 9.821 -0.870 2.109 1.00 0.00 S ATOM 0 H CYS A 22 10.224 -4.948 3.814 1.00 0.00 H new ATOM 0 HA CYS A 22 9.913 -3.487 1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.735 -2.640 3.342 1.00 0.00 H new ATOM 0 HB3 CYS A 22 10.334 -2.311 3.978 1.00 0.00 H new ATOM 347 N SER A 23 12.454 -2.363 2.600 1.00 0.00 N ATOM 348 CA SER A 23 13.932 -2.180 2.519 1.00 0.00 C ATOM 349 C SER A 23 14.230 -0.681 2.566 1.00 0.00 C ATOM 350 O SER A 23 15.311 -0.259 2.925 1.00 0.00 O ATOM 351 CB SER A 23 14.469 -2.754 1.207 1.00 0.00 C ATOM 352 OG SER A 23 15.672 -2.082 0.860 1.00 0.00 O ATOM 0 H SER A 23 11.958 -1.607 3.072 1.00 0.00 H new ATOM 0 HA SER A 23 14.410 -2.699 3.350 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.653 -3.823 1.312 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.730 -2.634 0.415 1.00 0.00 H new ATOM 0 HG SER A 23 16.021 -2.448 0.020 1.00 0.00 H new ATOM 358 N LEU A 24 13.264 0.121 2.196 1.00 0.00 N ATOM 359 CA LEU A 24 13.451 1.602 2.200 1.00 0.00 C ATOM 360 C LEU A 24 14.157 2.040 0.914 1.00 0.00 C ATOM 361 O LEU A 24 13.801 3.033 0.310 1.00 0.00 O ATOM 362 CB LEU A 24 14.274 2.021 3.414 1.00 0.00 C ATOM 363 CG LEU A 24 13.618 3.246 4.046 1.00 0.00 C ATOM 364 CD1 LEU A 24 13.362 2.985 5.529 1.00 0.00 C ATOM 365 CD2 LEU A 24 14.540 4.453 3.888 1.00 0.00 C ATOM 0 H LEU A 24 12.343 -0.192 1.888 1.00 0.00 H new ATOM 0 HA LEU A 24 12.474 2.083 2.252 1.00 0.00 H new ATOM 0 HB2 LEU A 24 14.327 1.205 4.135 1.00 0.00 H new ATOM 0 HB3 LEU A 24 15.297 2.251 3.117 1.00 0.00 H new ATOM 0 HG LEU A 24 12.669 3.447 3.549 1.00 0.00 H new ATOM 0 HD11 LEU A 24 12.894 3.861 5.977 1.00 0.00 H new ATOM 0 HD12 LEU A 24 12.702 2.125 5.638 1.00 0.00 H new ATOM 0 HD13 LEU A 24 14.308 2.782 6.031 1.00 0.00 H new ATOM 0 HD21 LEU A 24 14.073 5.329 4.339 1.00 0.00 H new ATOM 0 HD22 LEU A 24 15.490 4.253 4.384 1.00 0.00 H new ATOM 0 HD23 LEU A 24 14.716 4.640 2.829 1.00 0.00 H new ATOM 411 N ALA A 27 11.714 1.246 -2.086 1.00 0.00 N ATOM 412 CA ALA A 27 10.524 2.147 -2.035 1.00 0.00 C ATOM 413 C ALA A 27 10.822 3.414 -2.846 1.00 0.00 C ATOM 414 O ALA A 27 10.168 3.708 -3.822 1.00 0.00 O ATOM 415 CB ALA A 27 10.198 2.521 -0.579 1.00 0.00 C ATOM 0 HA ALA A 27 9.662 1.632 -2.459 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.328 3.178 -0.558 1.00 0.00 H new ATOM 0 HB2 ALA A 27 9.983 1.616 -0.010 1.00 0.00 H new ATOM 0 HB3 ALA A 27 11.051 3.034 -0.135 1.00 0.00 H new ATOM 421 N ARG A 28 11.805 4.167 -2.459 1.00 0.00 N ATOM 422 CA ARG A 28 12.123 5.409 -3.218 1.00 0.00 C ATOM 423 C ARG A 28 12.233 5.120 -4.708 1.00 0.00 C ATOM 424 O ARG A 28 11.547 5.697 -5.529 1.00 0.00 O ATOM 425 CB ARG A 28 13.437 5.982 -2.714 1.00 0.00 C ATOM 426 CG ARG A 28 13.190 7.321 -2.020 1.00 0.00 C ATOM 427 CD ARG A 28 14.526 7.948 -1.633 1.00 0.00 C ATOM 428 NE ARG A 28 14.772 7.758 -0.167 1.00 0.00 N ATOM 429 CZ ARG A 28 13.865 8.079 0.720 1.00 0.00 C ATOM 430 NH1 ARG A 28 12.796 8.736 0.366 1.00 0.00 N ATOM 431 NH2 ARG A 28 14.056 7.786 1.978 1.00 0.00 N ATOM 0 H ARG A 28 12.403 3.981 -1.654 1.00 0.00 H new ATOM 0 HA ARG A 28 11.318 6.128 -3.064 1.00 0.00 H new ATOM 0 HB2 ARG A 28 13.905 5.284 -2.020 1.00 0.00 H new ATOM 0 HB3 ARG A 28 14.128 6.116 -3.546 1.00 0.00 H new ATOM 0 HG2 ARG A 28 12.641 7.990 -2.682 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.574 7.175 -1.133 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.332 7.492 -2.208 1.00 0.00 H new ATOM 0 HD3 ARG A 28 14.523 9.011 -1.876 1.00 0.00 H new ATOM 0 HE ARG A 28 15.663 7.371 0.145 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.662 9.004 -0.609 1.00 0.00 H new ATOM 0 HH12 ARG A 28 12.094 8.982 1.064 1.00 0.00 H new ATOM 0 HH21 ARG A 28 14.910 7.309 2.266 1.00 0.00 H new ATOM 0 HH22 ARG A 28 13.351 8.035 2.672 1.00 0.00 H new ATOM 462 N VAL A 30 10.992 3.175 -6.400 1.00 0.00 N ATOM 463 CA VAL A 30 9.650 2.885 -6.983 1.00 0.00 C ATOM 464 C VAL A 30 8.855 4.187 -7.148 1.00 0.00 C ATOM 465 O VAL A 30 8.108 4.346 -8.093 1.00 0.00 O ATOM 466 CB VAL A 30 8.885 1.928 -6.057 1.00 0.00 C ATOM 467 CG1 VAL A 30 7.444 1.773 -6.550 1.00 0.00 C ATOM 468 CG2 VAL A 30 9.567 0.557 -6.061 1.00 0.00 C ATOM 0 HA VAL A 30 9.779 2.422 -7.961 1.00 0.00 H new ATOM 0 HB VAL A 30 8.883 2.335 -5.046 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.905 1.093 -5.890 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.952 2.746 -6.549 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.447 1.369 -7.563 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.024 -0.122 -5.404 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.571 0.155 -7.074 1.00 0.00 H new ATOM 0 HG23 VAL A 30 10.593 0.660 -5.708 1.00 0.00 H new ATOM 478 N PHE A 31 8.993 5.120 -6.237 1.00 0.00 N ATOM 479 CA PHE A 31 8.221 6.393 -6.367 1.00 0.00 C ATOM 480 C PHE A 31 9.090 7.612 -6.046 1.00 0.00 C ATOM 481 O PHE A 31 9.735 7.683 -5.018 1.00 0.00 O ATOM 482 CB PHE A 31 7.021 6.394 -5.416 1.00 0.00 C ATOM 483 CG PHE A 31 7.328 5.638 -4.140 1.00 0.00 C ATOM 484 CD1 PHE A 31 7.625 4.273 -4.170 1.00 0.00 C ATOM 485 CD2 PHE A 31 7.272 6.306 -2.918 1.00 0.00 C ATOM 486 CE1 PHE A 31 7.872 3.582 -2.978 1.00 0.00 C ATOM 487 CE2 PHE A 31 7.511 5.613 -1.727 1.00 0.00 C ATOM 488 CZ PHE A 31 7.813 4.252 -1.757 1.00 0.00 C ATOM 0 H PHE A 31 9.599 5.056 -5.419 1.00 0.00 H new ATOM 0 HA PHE A 31 7.882 6.455 -7.401 1.00 0.00 H new ATOM 0 HB2 PHE A 31 6.746 7.421 -5.175 1.00 0.00 H new ATOM 0 HB3 PHE A 31 6.162 5.942 -5.911 1.00 0.00 H new ATOM 0 HD1 PHE A 31 7.664 3.750 -5.114 1.00 0.00 H new ATOM 0 HD2 PHE A 31 7.044 7.361 -2.891 1.00 0.00 H new ATOM 0 HE1 PHE A 31 8.109 2.529 -3.004 1.00 0.00 H new ATOM 0 HE2 PHE A 31 7.462 6.133 -0.782 1.00 0.00 H new ATOM 0 HZ PHE A 31 8.001 3.719 -0.837 1.00 0.00 H new ATOM 515 N ASP A 33 7.935 10.330 -5.301 1.00 0.00 N ATOM 516 CA ASP A 33 7.102 11.203 -4.429 1.00 0.00 C ATOM 517 C ASP A 33 7.966 11.982 -3.439 1.00 0.00 C ATOM 518 O ASP A 33 8.605 11.420 -2.574 1.00 0.00 O ATOM 519 CB ASP A 33 6.070 10.370 -3.682 1.00 0.00 C ATOM 520 CG ASP A 33 4.675 10.713 -4.213 1.00 0.00 C ATOM 521 OD1 ASP A 33 4.484 10.630 -5.416 1.00 0.00 O ATOM 522 OD2 ASP A 33 3.824 11.055 -3.410 1.00 0.00 O ATOM 0 HA ASP A 33 6.587 11.922 -5.066 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.274 9.308 -3.817 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.126 10.572 -2.612 1.00 0.00 H new ATOM 527 N ALA A 34 7.978 13.287 -3.567 1.00 0.00 N ATOM 528 CA ALA A 34 8.780 14.132 -2.639 1.00 0.00 C ATOM 529 C ALA A 34 8.003 14.315 -1.338 1.00 0.00 C ATOM 530 O ALA A 34 8.570 14.414 -0.267 1.00 0.00 O ATOM 531 CB ALA A 34 9.044 15.491 -3.272 1.00 0.00 C ATOM 0 H ALA A 34 7.462 13.802 -4.280 1.00 0.00 H new ATOM 0 HA ALA A 34 9.734 13.646 -2.435 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.631 16.103 -2.587 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.595 15.358 -4.203 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.095 15.986 -3.479 1.00 0.00 H new ATOM 554 N GLN A 36 5.378 12.112 -0.275 1.00 0.00 N ATOM 555 CA GLN A 36 5.323 10.759 0.318 1.00 0.00 C ATOM 556 C GLN A 36 6.730 10.408 0.788 1.00 0.00 C ATOM 557 O GLN A 36 6.903 9.841 1.829 1.00 0.00 O ATOM 558 CB GLN A 36 4.759 9.736 -0.696 1.00 0.00 C ATOM 559 CG GLN A 36 5.785 8.661 -1.070 1.00 0.00 C ATOM 560 CD GLN A 36 5.063 7.499 -1.769 1.00 0.00 C ATOM 561 OE1 GLN A 36 4.497 7.685 -2.932 1.00 0.00 O flip ATOM 562 NE2 GLN A 36 5.037 6.398 -1.266 1.00 0.00 N flip ATOM 0 HA GLN A 36 4.644 10.732 1.171 1.00 0.00 H new ATOM 0 HB2 GLN A 36 3.874 9.259 -0.274 1.00 0.00 H new ATOM 0 HB3 GLN A 36 4.440 10.259 -1.597 1.00 0.00 H new ATOM 0 HG2 GLN A 36 6.547 9.080 -1.727 1.00 0.00 H new ATOM 0 HG3 GLN A 36 6.297 8.303 -0.177 1.00 0.00 H new ATOM 0 HE21 GLN A 36 5.476 6.241 -0.359 1.00 0.00 H new ATOM 0 HE22 GLN A 36 4.577 5.627 -1.750 1.00 0.00 H new ATOM 571 N THR A 37 7.760 10.779 0.075 1.00 0.00 N ATOM 572 CA THR A 37 9.127 10.442 0.597 1.00 0.00 C ATOM 573 C THR A 37 9.109 10.637 2.117 1.00 0.00 C ATOM 574 O THR A 37 9.323 9.721 2.867 1.00 0.00 O ATOM 575 CB THR A 37 10.187 11.347 -0.029 1.00 0.00 C ATOM 576 OG1 THR A 37 9.562 12.419 -0.702 1.00 0.00 O ATOM 577 CG2 THR A 37 11.013 10.544 -1.024 1.00 0.00 C ATOM 0 H THR A 37 7.726 11.281 -0.812 1.00 0.00 H new ATOM 0 HA THR A 37 9.376 9.412 0.341 1.00 0.00 H new ATOM 0 HB THR A 37 10.834 11.739 0.756 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.363 13.135 -0.063 1.00 0.00 H new ATOM 0 HG21 THR A 37 11.770 11.188 -1.472 1.00 0.00 H new ATOM 0 HG22 THR A 37 11.500 9.716 -0.508 1.00 0.00 H new ATOM 0 HG23 THR A 37 10.362 10.152 -1.805 1.00 0.00 H new ATOM 585 N ASP A 38 8.785 11.808 2.565 1.00 0.00 N ATOM 586 CA ASP A 38 8.679 12.055 4.035 1.00 0.00 C ATOM 587 C ASP A 38 7.302 11.590 4.547 1.00 0.00 C ATOM 588 O ASP A 38 7.214 10.620 5.270 1.00 0.00 O ATOM 589 CB ASP A 38 8.882 13.542 4.271 1.00 0.00 C ATOM 590 CG ASP A 38 8.284 13.958 5.619 1.00 0.00 C ATOM 591 OD1 ASP A 38 8.544 13.276 6.596 1.00 0.00 O ATOM 592 OD2 ASP A 38 7.576 14.951 5.649 1.00 0.00 O ATOM 0 H ASP A 38 8.586 12.617 1.977 1.00 0.00 H new ATOM 0 HA ASP A 38 9.437 11.492 4.580 1.00 0.00 H new ATOM 0 HB2 ASP A 38 9.946 13.778 4.250 1.00 0.00 H new ATOM 0 HB3 ASP A 38 8.414 14.111 3.468 1.00 0.00 H new ATOM 614 N PHE A 40 5.061 9.682 3.647 1.00 0.00 N ATOM 615 CA PHE A 40 5.107 8.192 3.638 1.00 0.00 C ATOM 616 C PHE A 40 5.795 7.751 4.929 1.00 0.00 C ATOM 617 O PHE A 40 5.219 7.081 5.760 1.00 0.00 O ATOM 618 CB PHE A 40 5.937 7.772 2.427 1.00 0.00 C ATOM 619 CG PHE A 40 5.673 6.364 2.042 1.00 0.00 C ATOM 620 CD1 PHE A 40 4.620 6.103 1.175 1.00 0.00 C ATOM 621 CD2 PHE A 40 6.480 5.327 2.526 1.00 0.00 C ATOM 622 CE1 PHE A 40 4.362 4.791 0.785 1.00 0.00 C ATOM 623 CE2 PHE A 40 6.222 4.017 2.139 1.00 0.00 C ATOM 624 CZ PHE A 40 5.166 3.747 1.271 1.00 0.00 C ATOM 0 HA PHE A 40 4.115 7.743 3.578 1.00 0.00 H new ATOM 0 HB2 PHE A 40 5.711 8.428 1.586 1.00 0.00 H new ATOM 0 HB3 PHE A 40 6.996 7.895 2.652 1.00 0.00 H new ATOM 0 HD1 PHE A 40 4.006 6.911 0.806 1.00 0.00 H new ATOM 0 HD2 PHE A 40 7.299 5.544 3.196 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.546 4.577 0.111 1.00 0.00 H new ATOM 0 HE2 PHE A 40 6.838 3.211 2.510 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.965 2.729 0.970 1.00 0.00 H new ATOM 634 N TRP A 41 7.011 8.181 5.114 1.00 0.00 N ATOM 635 CA TRP A 41 7.750 7.862 6.358 1.00 0.00 C ATOM 636 C TRP A 41 7.291 8.830 7.461 1.00 0.00 C ATOM 637 O TRP A 41 6.426 9.654 7.243 1.00 0.00 O ATOM 638 CB TRP A 41 9.236 8.076 6.116 1.00 0.00 C ATOM 639 CG TRP A 41 9.714 7.330 4.914 1.00 0.00 C ATOM 640 CD1 TRP A 41 10.510 7.861 3.962 1.00 0.00 C ATOM 641 CD2 TRP A 41 9.476 5.946 4.526 1.00 0.00 C ATOM 642 NE1 TRP A 41 10.758 6.901 2.997 1.00 0.00 N ATOM 643 CE2 TRP A 41 10.147 5.700 3.304 1.00 0.00 C ATOM 644 CE3 TRP A 41 8.748 4.894 5.104 1.00 0.00 C ATOM 645 CZ2 TRP A 41 10.095 4.454 2.678 1.00 0.00 C ATOM 646 CZ3 TRP A 41 8.695 3.637 4.480 1.00 0.00 C ATOM 647 CH2 TRP A 41 9.366 3.418 3.269 1.00 0.00 C ATOM 0 H TRP A 41 7.529 8.749 4.443 1.00 0.00 H new ATOM 0 HA TRP A 41 7.562 6.830 6.653 1.00 0.00 H new ATOM 0 HB2 TRP A 41 9.434 9.140 5.986 1.00 0.00 H new ATOM 0 HB3 TRP A 41 9.798 7.752 6.992 1.00 0.00 H new ATOM 0 HD1 TRP A 41 10.891 8.871 3.955 1.00 0.00 H new ATOM 0 HE1 TRP A 41 11.322 7.060 2.162 1.00 0.00 H new ATOM 0 HE3 TRP A 41 8.225 5.053 6.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.614 4.291 1.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 8.134 2.835 4.936 1.00 0.00 H new ATOM 0 HH2 TRP A 41 9.320 2.450 2.793 1.00 0.00 H new ATOM 658 N SER A 42 7.878 8.746 8.633 1.00 0.00 N ATOM 659 CA SER A 42 7.496 9.669 9.754 1.00 0.00 C ATOM 660 C SER A 42 6.002 9.968 9.699 1.00 0.00 C ATOM 661 O SER A 42 5.586 10.978 9.172 1.00 0.00 O ATOM 662 CB SER A 42 8.285 10.973 9.635 1.00 0.00 C ATOM 663 OG SER A 42 8.580 11.464 10.936 1.00 0.00 O ATOM 0 H SER A 42 8.610 8.074 8.863 1.00 0.00 H new ATOM 0 HA SER A 42 7.727 9.189 10.705 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.208 10.804 9.080 1.00 0.00 H new ATOM 0 HB3 SER A 42 7.708 11.711 9.077 1.00 0.00 H new ATOM 0 HG SER A 42 9.087 12.299 10.863 1.00 0.00 H new ATOM 669 N LYS A 43 5.217 9.065 10.228 1.00 0.00 N ATOM 670 CA LYS A 43 3.727 9.182 10.228 1.00 0.00 C ATOM 671 C LYS A 43 3.206 7.818 9.791 1.00 0.00 C ATOM 672 O LYS A 43 2.113 7.401 10.124 1.00 0.00 O ATOM 673 CB LYS A 43 3.250 10.256 9.239 1.00 0.00 C ATOM 674 CG LYS A 43 1.783 10.021 8.882 1.00 0.00 C ATOM 675 CD LYS A 43 0.906 10.278 10.110 1.00 0.00 C ATOM 676 CE LYS A 43 -0.373 9.446 10.005 1.00 0.00 C ATOM 677 NZ LYS A 43 -1.146 9.556 11.275 1.00 0.00 N ATOM 0 H LYS A 43 5.563 8.217 10.678 1.00 0.00 H new ATOM 0 HA LYS A 43 3.362 9.472 11.213 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.372 11.246 9.678 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.861 10.229 8.337 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.487 10.681 8.067 1.00 0.00 H new ATOM 0 HG3 LYS A 43 1.643 8.999 8.531 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.449 10.018 11.019 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.659 11.337 10.179 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.978 9.794 9.168 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.125 8.403 9.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -2.015 8.990 11.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -0.568 9.204 12.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.394 10.551 11.445 1.00 0.00 H new ATOM 691 N TYR A 44 4.023 7.121 9.053 1.00 0.00 N ATOM 692 CA TYR A 44 3.669 5.766 8.567 1.00 0.00 C ATOM 693 C TYR A 44 3.095 4.963 9.733 1.00 0.00 C ATOM 694 O TYR A 44 1.913 4.707 9.772 1.00 0.00 O ATOM 695 CB TYR A 44 4.960 5.123 8.046 1.00 0.00 C ATOM 696 CG TYR A 44 4.695 3.839 7.288 1.00 0.00 C ATOM 697 CD1 TYR A 44 3.450 3.183 7.357 1.00 0.00 C ATOM 698 CD2 TYR A 44 5.729 3.298 6.516 1.00 0.00 C ATOM 699 CE1 TYR A 44 3.250 1.984 6.649 1.00 0.00 C ATOM 700 CE2 TYR A 44 5.526 2.105 5.809 1.00 0.00 C ATOM 701 CZ TYR A 44 4.288 1.449 5.876 1.00 0.00 C ATOM 702 OH TYR A 44 4.093 0.274 5.180 1.00 0.00 O ATOM 0 H TYR A 44 4.945 7.446 8.761 1.00 0.00 H new ATOM 0 HA TYR A 44 2.924 5.799 7.772 1.00 0.00 H new ATOM 0 HB2 TYR A 44 5.477 5.827 7.394 1.00 0.00 H new ATOM 0 HB3 TYR A 44 5.625 4.917 8.885 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.651 3.600 7.952 1.00 0.00 H new ATOM 0 HD2 TYR A 44 6.684 3.800 6.465 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.298 1.477 6.701 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.324 1.690 5.212 1.00 0.00 H new ATOM 0 HH TYR A 44 3.447 -0.286 5.658 1.00 0.00 H new ATOM 712 N LYS A 45 3.942 4.594 10.673 1.00 0.00 N ATOM 713 CA LYS A 45 3.524 3.802 11.892 1.00 0.00 C ATOM 714 C LYS A 45 2.018 3.516 11.904 1.00 0.00 C ATOM 715 O LYS A 45 1.290 3.985 12.757 1.00 0.00 O ATOM 716 CB LYS A 45 3.896 4.577 13.164 1.00 0.00 C ATOM 717 CG LYS A 45 4.157 6.050 12.828 1.00 0.00 C ATOM 718 CD LYS A 45 4.276 6.858 14.121 1.00 0.00 C ATOM 719 CE LYS A 45 4.069 8.342 13.816 1.00 0.00 C ATOM 720 NZ LYS A 45 5.134 9.140 14.489 1.00 0.00 N ATOM 0 H LYS A 45 4.938 4.815 10.647 1.00 0.00 H new ATOM 0 HA LYS A 45 4.050 2.848 11.857 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.091 4.500 13.894 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.783 4.138 13.620 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.072 6.143 12.243 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.346 6.443 12.215 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.535 6.518 14.844 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.256 6.702 14.571 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.098 8.511 12.740 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.086 8.662 14.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.994 10.150 14.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.085 8.987 15.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.066 8.841 14.138 1.00 0.00 H new ATOM 734 N ASP A 46 1.550 2.754 10.956 1.00 0.00 N ATOM 735 CA ASP A 46 0.098 2.432 10.887 1.00 0.00 C ATOM 736 C ASP A 46 -0.087 1.198 10.007 1.00 0.00 C ATOM 737 O ASP A 46 -1.132 0.992 9.425 1.00 0.00 O ATOM 738 CB ASP A 46 -0.649 3.616 10.261 1.00 0.00 C ATOM 739 CG ASP A 46 -2.027 3.759 10.909 1.00 0.00 C ATOM 740 OD1 ASP A 46 -2.554 2.756 11.362 1.00 0.00 O ATOM 741 OD2 ASP A 46 -2.532 4.869 10.940 1.00 0.00 O ATOM 0 H ASP A 46 2.117 2.336 10.219 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.293 2.240 11.886 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -0.076 4.533 10.398 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -0.756 3.464 9.187 1.00 0.00 H new ATOM 746 N GLY A 47 0.933 0.392 9.876 1.00 0.00 N ATOM 747 CA GLY A 47 0.823 -0.804 8.995 1.00 0.00 C ATOM 748 C GLY A 47 1.090 -0.350 7.558 1.00 0.00 C ATOM 749 O GLY A 47 2.155 -0.570 7.020 1.00 0.00 O ATOM 0 H GLY A 47 1.834 0.510 10.340 1.00 0.00 H new ATOM 0 HA2 GLY A 47 1.541 -1.567 9.295 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -0.168 -1.250 9.077 1.00 0.00 H new ATOM 753 N ASP A 48 0.132 0.322 6.965 1.00 0.00 N ATOM 754 CA ASP A 48 0.288 0.857 5.573 1.00 0.00 C ATOM 755 C ASP A 48 -1.070 1.330 5.045 1.00 0.00 C ATOM 756 O ASP A 48 -1.220 1.591 3.869 1.00 0.00 O ATOM 757 CB ASP A 48 0.895 -0.199 4.626 1.00 0.00 C ATOM 758 CG ASP A 48 -0.199 -0.957 3.862 1.00 0.00 C ATOM 759 OD1 ASP A 48 -0.681 -0.429 2.873 1.00 0.00 O ATOM 760 OD2 ASP A 48 -0.528 -2.055 4.274 1.00 0.00 O ATOM 0 H ASP A 48 -0.770 0.527 7.396 1.00 0.00 H new ATOM 0 HA ASP A 48 0.976 1.701 5.608 1.00 0.00 H new ATOM 0 HB2 ASP A 48 1.566 0.287 3.918 1.00 0.00 H new ATOM 0 HB3 ASP A 48 1.495 -0.904 5.201 1.00 0.00 H new ATOM 765 N GLN A 49 -2.049 1.465 5.909 1.00 0.00 N ATOM 766 CA GLN A 49 -3.392 1.946 5.487 1.00 0.00 C ATOM 767 C GLN A 49 -4.163 0.873 4.701 1.00 0.00 C ATOM 768 O GLN A 49 -5.378 0.852 4.714 1.00 0.00 O ATOM 769 CB GLN A 49 -3.238 3.226 4.680 1.00 0.00 C ATOM 770 CG GLN A 49 -2.875 4.352 5.645 1.00 0.00 C ATOM 771 CD GLN A 49 -1.382 4.329 5.981 1.00 0.00 C ATOM 772 OE1 GLN A 49 -0.581 3.780 5.255 1.00 0.00 O ATOM 773 NE2 GLN A 49 -0.975 4.923 7.067 1.00 0.00 N ATOM 0 H GLN A 49 -1.966 1.257 6.904 1.00 0.00 H new ATOM 0 HA GLN A 49 -3.983 2.157 6.378 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.463 3.108 3.923 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.164 3.459 4.154 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -3.137 5.313 5.202 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.459 4.253 6.560 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -1.648 5.385 7.678 1.00 0.00 H new ATOM 0 HE22 GLN A 49 0.017 4.926 7.306 1.00 0.00 H new ATOM 782 N CYS A 50 -3.492 -0.025 4.034 1.00 0.00 N ATOM 783 CA CYS A 50 -4.223 -1.083 3.284 1.00 0.00 C ATOM 784 C CYS A 50 -3.744 -2.467 3.743 1.00 0.00 C ATOM 785 O CYS A 50 -4.166 -3.477 3.217 1.00 0.00 O ATOM 786 CB CYS A 50 -3.973 -0.917 1.783 1.00 0.00 C ATOM 787 SG CYS A 50 -5.192 -1.882 0.850 1.00 0.00 S ATOM 0 H CYS A 50 -2.475 -0.072 3.976 1.00 0.00 H new ATOM 0 HA CYS A 50 -5.291 -0.992 3.480 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -4.040 0.135 1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.965 -1.248 1.534 1.00 0.00 H new ATOM 792 N GLU A 51 -2.860 -2.532 4.714 1.00 0.00 N ATOM 793 CA GLU A 51 -2.369 -3.864 5.181 1.00 0.00 C ATOM 794 C GLU A 51 -3.539 -4.746 5.650 1.00 0.00 C ATOM 795 O GLU A 51 -3.626 -5.907 5.304 1.00 0.00 O ATOM 796 CB GLU A 51 -1.400 -3.662 6.349 1.00 0.00 C ATOM 797 CG GLU A 51 -1.113 -5.009 7.015 1.00 0.00 C ATOM 798 CD GLU A 51 0.317 -5.013 7.556 1.00 0.00 C ATOM 799 OE1 GLU A 51 0.804 -3.945 7.891 1.00 0.00 O ATOM 800 OE2 GLU A 51 0.900 -6.082 7.628 1.00 0.00 O ATOM 0 H GLU A 51 -2.463 -1.726 5.197 1.00 0.00 H new ATOM 0 HA GLU A 51 -1.867 -4.359 4.350 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -0.472 -3.216 5.992 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -1.828 -2.970 7.074 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -1.821 -5.185 7.825 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.244 -5.818 6.296 1.00 0.00 H new ATOM 807 N GLY A 52 -4.421 -4.216 6.459 1.00 0.00 N ATOM 808 CA GLY A 52 -5.560 -5.035 6.979 1.00 0.00 C ATOM 809 C GLY A 52 -6.539 -5.418 5.861 1.00 0.00 C ATOM 810 O GLY A 52 -7.524 -6.086 6.104 1.00 0.00 O ATOM 0 H GLY A 52 -4.402 -3.249 6.783 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.173 -5.939 7.450 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -6.089 -4.475 7.750 1.00 0.00 H new ATOM 814 N HIS A 53 -6.296 -5.009 4.647 1.00 0.00 N ATOM 815 CA HIS A 53 -7.242 -5.370 3.551 1.00 0.00 C ATOM 816 C HIS A 53 -8.644 -4.859 3.909 1.00 0.00 C ATOM 817 O HIS A 53 -9.565 -5.637 4.066 1.00 0.00 O ATOM 818 CB HIS A 53 -7.275 -6.892 3.398 1.00 0.00 C ATOM 819 CG HIS A 53 -8.109 -7.260 2.204 1.00 0.00 C ATOM 820 ND1 HIS A 53 -8.390 -6.356 1.193 1.00 0.00 N ATOM 821 CD2 HIS A 53 -8.730 -8.431 1.844 1.00 0.00 C ATOM 822 CE1 HIS A 53 -9.148 -6.990 0.281 1.00 0.00 C ATOM 823 NE2 HIS A 53 -9.386 -8.258 0.629 1.00 0.00 N ATOM 0 H HIS A 53 -5.493 -4.446 4.367 1.00 0.00 H new ATOM 0 HA HIS A 53 -6.917 -4.917 2.614 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -6.262 -7.278 3.280 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -7.688 -7.349 4.297 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -8.712 -9.347 2.417 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -9.519 -6.530 -0.623 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -9.931 -8.950 0.115 1.00 0.00 H new ATOM 831 N PRO A 54 -8.753 -3.561 4.046 1.00 0.00 N ATOM 832 CA PRO A 54 -10.025 -2.904 4.410 1.00 0.00 C ATOM 833 C PRO A 54 -11.096 -3.088 3.325 1.00 0.00 C ATOM 834 O PRO A 54 -12.236 -3.391 3.619 1.00 0.00 O ATOM 835 CB PRO A 54 -9.669 -1.418 4.547 1.00 0.00 C ATOM 836 CG PRO A 54 -8.174 -1.251 4.177 1.00 0.00 C ATOM 837 CD PRO A 54 -7.614 -2.642 3.854 1.00 0.00 C ATOM 0 HA PRO A 54 -10.443 -3.331 5.322 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -10.295 -0.814 3.890 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -9.851 -1.074 5.565 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -8.064 -0.586 3.320 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -7.624 -0.800 5.003 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -7.236 -2.689 2.833 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -6.784 -2.897 4.513 1.00 0.00 H new ATOM 845 N CYS A 55 -10.754 -2.892 2.080 1.00 0.00 N ATOM 846 CA CYS A 55 -11.783 -3.043 1.000 1.00 0.00 C ATOM 847 C CYS A 55 -12.268 -4.494 0.960 1.00 0.00 C ATOM 848 O CYS A 55 -11.618 -5.388 1.466 1.00 0.00 O ATOM 849 CB CYS A 55 -11.199 -2.668 -0.370 1.00 0.00 C ATOM 850 SG CYS A 55 -9.968 -1.348 -0.197 1.00 0.00 S ATOM 0 H CYS A 55 -9.819 -2.637 1.762 1.00 0.00 H new ATOM 0 HA CYS A 55 -12.615 -2.374 1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -10.739 -3.544 -0.828 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -11.998 -2.343 -1.036 1.00 0.00 H new ATOM 855 N LEU A 56 -13.405 -4.739 0.364 1.00 0.00 N ATOM 856 CA LEU A 56 -13.925 -6.131 0.295 1.00 0.00 C ATOM 857 C LEU A 56 -14.629 -6.356 -1.034 1.00 0.00 C ATOM 858 O LEU A 56 -14.638 -5.511 -1.904 1.00 0.00 O ATOM 859 CB LEU A 56 -14.930 -6.372 1.417 1.00 0.00 C ATOM 860 CG LEU A 56 -14.262 -6.980 2.655 1.00 0.00 C ATOM 861 CD1 LEU A 56 -15.340 -7.647 3.506 1.00 0.00 C ATOM 862 CD2 LEU A 56 -13.231 -8.038 2.248 1.00 0.00 C ATOM 0 H LEU A 56 -13.994 -4.033 -0.077 1.00 0.00 H new ATOM 0 HA LEU A 56 -13.084 -6.817 0.395 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -15.407 -5.430 1.687 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -15.717 -7.038 1.064 1.00 0.00 H new ATOM 0 HG LEU A 56 -13.756 -6.192 3.212 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -14.883 -8.086 4.393 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -16.077 -6.903 3.808 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -15.830 -8.429 2.925 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -12.768 -8.457 3.141 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -13.726 -8.832 1.689 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -12.465 -7.578 1.624 1.00 0.00 H new ATOM 874 N ASN A 57 -15.221 -7.504 -1.184 1.00 0.00 N ATOM 875 CA ASN A 57 -15.924 -7.833 -2.449 1.00 0.00 C ATOM 876 C ASN A 57 -15.096 -7.354 -3.631 1.00 0.00 C ATOM 877 O ASN A 57 -15.503 -6.511 -4.396 1.00 0.00 O ATOM 878 CB ASN A 57 -17.320 -7.197 -2.465 1.00 0.00 C ATOM 879 CG ASN A 57 -18.304 -8.135 -1.769 1.00 0.00 C ATOM 880 OD1 ASN A 57 -19.086 -8.804 -2.415 1.00 0.00 O ATOM 881 ND2 ASN A 57 -18.298 -8.214 -0.474 1.00 0.00 N ATOM 0 H ASN A 57 -15.248 -8.237 -0.475 1.00 0.00 H new ATOM 0 HA ASN A 57 -16.047 -8.914 -2.522 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -17.299 -6.231 -1.960 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -17.638 -7.013 -3.491 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -18.950 -8.838 0.002 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -17.641 -7.652 0.068 1.00 0.00 H new ATOM 888 N GLN A 58 -13.933 -7.915 -3.798 1.00 0.00 N ATOM 889 CA GLN A 58 -13.091 -7.526 -4.954 1.00 0.00 C ATOM 890 C GLN A 58 -13.043 -6.005 -5.046 1.00 0.00 C ATOM 891 O GLN A 58 -13.025 -5.433 -6.118 1.00 0.00 O ATOM 892 CB GLN A 58 -13.711 -8.096 -6.233 1.00 0.00 C ATOM 893 CG GLN A 58 -14.526 -9.363 -5.914 1.00 0.00 C ATOM 894 CD GLN A 58 -15.483 -9.654 -7.071 1.00 0.00 C ATOM 895 OE1 GLN A 58 -16.714 -9.998 -6.810 1.00 0.00 O flip ATOM 896 NE2 GLN A 58 -15.107 -9.569 -8.223 1.00 0.00 N flip ATOM 0 H GLN A 58 -13.532 -8.624 -3.184 1.00 0.00 H new ATOM 0 HA GLN A 58 -12.081 -7.916 -4.830 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -14.355 -7.349 -6.697 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -12.926 -8.332 -6.952 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -13.857 -10.210 -5.758 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -15.086 -9.225 -4.989 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -14.144 -9.300 -8.427 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -15.754 -9.767 -8.986 1.00 0.00 H new ATOM 905 N GLY A 59 -13.029 -5.352 -3.925 1.00 0.00 N ATOM 906 CA GLY A 59 -12.991 -3.862 -3.927 1.00 0.00 C ATOM 907 C GLY A 59 -11.562 -3.385 -4.185 1.00 0.00 C ATOM 908 O GLY A 59 -10.608 -3.969 -3.709 1.00 0.00 O ATOM 0 H GLY A 59 -13.042 -5.784 -3.001 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -13.659 -3.472 -4.695 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -13.346 -3.478 -2.971 1.00 0.00 H new ATOM 912 N HIS A 60 -11.406 -2.323 -4.927 1.00 0.00 N ATOM 913 CA HIS A 60 -10.036 -1.810 -5.202 1.00 0.00 C ATOM 914 C HIS A 60 -9.562 -1.015 -3.988 1.00 0.00 C ATOM 915 O HIS A 60 -10.313 -0.266 -3.394 1.00 0.00 O ATOM 916 CB HIS A 60 -10.060 -0.906 -6.438 1.00 0.00 C ATOM 917 CG HIS A 60 -10.436 -1.719 -7.647 1.00 0.00 C ATOM 918 ND1 HIS A 60 -11.378 -2.700 -7.836 1.00 0.00 N flip ATOM 919 CD2 HIS A 60 -9.802 -1.562 -8.870 1.00 0.00 C flip ATOM 920 CE1 HIS A 60 -11.331 -3.147 -9.153 1.00 0.00 C flip ATOM 921 NE2 HIS A 60 -10.365 -2.429 -9.732 1.00 0.00 N flip ATOM 0 H HIS A 60 -12.165 -1.791 -5.353 1.00 0.00 H new ATOM 0 HA HIS A 60 -9.357 -2.642 -5.390 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -10.775 -0.095 -6.295 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -9.082 -0.447 -6.585 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -9.002 -0.870 -9.091 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -11.944 -3.910 -9.609 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -10.088 -2.526 -10.709 1.00 0.00 H new ATOM 929 N CYS A 61 -8.330 -1.182 -3.599 1.00 0.00 N ATOM 930 CA CYS A 61 -7.826 -0.446 -2.407 1.00 0.00 C ATOM 931 C CYS A 61 -6.857 0.657 -2.835 1.00 0.00 C ATOM 932 O CYS A 61 -5.832 0.397 -3.432 1.00 0.00 O ATOM 933 CB CYS A 61 -7.084 -1.420 -1.485 1.00 0.00 C ATOM 934 SG CYS A 61 -6.277 -0.496 -0.148 1.00 0.00 S ATOM 0 H CYS A 61 -7.652 -1.794 -4.053 1.00 0.00 H new ATOM 0 HA CYS A 61 -8.674 -0.001 -1.886 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -7.782 -2.146 -1.069 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -6.342 -1.981 -2.053 1.00 0.00 H new ATOM 939 N LYS A 62 -7.144 1.881 -2.488 1.00 0.00 N ATOM 940 CA LYS A 62 -6.210 2.984 -2.822 1.00 0.00 C ATOM 941 C LYS A 62 -5.501 3.327 -1.523 1.00 0.00 C ATOM 942 O LYS A 62 -6.038 4.001 -0.672 1.00 0.00 O ATOM 943 CB LYS A 62 -6.982 4.198 -3.342 1.00 0.00 C ATOM 944 CG LYS A 62 -8.078 3.735 -4.302 1.00 0.00 C ATOM 945 CD LYS A 62 -7.452 3.326 -5.638 1.00 0.00 C ATOM 946 CE LYS A 62 -8.347 2.293 -6.325 1.00 0.00 C ATOM 947 NZ LYS A 62 -7.787 1.961 -7.665 1.00 0.00 N ATOM 0 H LYS A 62 -7.987 2.162 -1.987 1.00 0.00 H new ATOM 0 HA LYS A 62 -5.506 2.693 -3.602 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -7.422 4.746 -2.509 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -6.304 4.882 -3.851 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -8.621 2.894 -3.871 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -8.801 4.536 -4.458 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -7.330 4.200 -6.278 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -6.458 2.910 -5.474 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -8.415 1.392 -5.715 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -9.359 2.685 -6.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -8.396 1.259 -8.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -7.744 2.822 -8.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -6.830 1.570 -7.554 1.00 0.00 H new ATOM 974 N GLY A 64 -2.284 4.659 1.069 1.00 0.00 N ATOM 975 CA GLY A 64 -1.602 5.961 1.301 1.00 0.00 C ATOM 976 C GLY A 64 -1.206 5.985 2.774 1.00 0.00 C ATOM 977 O GLY A 64 -1.243 4.968 3.429 1.00 0.00 O ATOM 0 HA2 GLY A 64 -0.725 6.059 0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.264 6.794 1.063 1.00 0.00 H new ATOM 981 N ILE A 65 -0.837 7.106 3.323 1.00 0.00 N ATOM 982 CA ILE A 65 -0.462 7.097 4.764 1.00 0.00 C ATOM 983 C ILE A 65 -1.638 7.576 5.620 1.00 0.00 C ATOM 984 O ILE A 65 -2.261 6.806 6.316 1.00 0.00 O ATOM 985 CB ILE A 65 0.750 7.989 5.003 1.00 0.00 C ATOM 986 CG1 ILE A 65 2.020 7.301 4.490 1.00 0.00 C ATOM 987 CG2 ILE A 65 0.900 8.259 6.502 1.00 0.00 C ATOM 988 CD1 ILE A 65 2.058 5.839 4.964 1.00 0.00 C ATOM 0 H ILE A 65 -0.779 8.009 2.851 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.209 6.076 5.049 1.00 0.00 H new ATOM 0 HB ILE A 65 0.606 8.928 4.469 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.049 7.339 3.401 1.00 0.00 H new ATOM 0 HG13 ILE A 65 2.901 7.831 4.851 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.767 8.897 6.672 1.00 0.00 H new ATOM 0 HG22 ILE A 65 0.005 8.757 6.873 1.00 0.00 H new ATOM 0 HG23 ILE A 65 1.035 7.315 7.030 1.00 0.00 H new ATOM 0 HD11 ILE A 65 2.964 5.360 4.594 1.00 0.00 H new ATOM 0 HD12 ILE A 65 2.051 5.809 6.054 1.00 0.00 H new ATOM 0 HD13 ILE A 65 1.186 5.310 4.581 1.00 0.00 H new ATOM 1000 N GLY A 66 -1.938 8.841 5.595 1.00 0.00 N ATOM 1001 CA GLY A 66 -3.062 9.347 6.434 1.00 0.00 C ATOM 1002 C GLY A 66 -4.253 8.385 6.362 1.00 0.00 C ATOM 1003 O GLY A 66 -5.043 8.299 7.280 1.00 0.00 O ATOM 0 H GLY A 66 -1.459 9.546 5.034 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -2.734 9.454 7.468 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -3.364 10.337 6.091 1.00 0.00 H new ATOM 1007 N ASP A 67 -4.382 7.648 5.292 1.00 0.00 N ATOM 1008 CA ASP A 67 -5.518 6.685 5.192 1.00 0.00 C ATOM 1009 C ASP A 67 -5.468 5.935 3.856 1.00 0.00 C ATOM 1010 O ASP A 67 -4.420 5.748 3.270 1.00 0.00 O ATOM 1011 CB ASP A 67 -6.856 7.420 5.332 1.00 0.00 C ATOM 1012 CG ASP A 67 -7.261 8.050 3.995 1.00 0.00 C ATOM 1013 OD1 ASP A 67 -6.417 8.678 3.377 1.00 0.00 O ATOM 1014 OD2 ASP A 67 -8.409 7.894 3.612 1.00 0.00 O ATOM 0 H ASP A 67 -3.755 7.670 4.488 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.428 5.962 6.003 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.628 6.725 5.662 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -6.775 8.193 6.096 1.00 0.00 H new ATOM 1019 N TYR A 68 -6.601 5.480 3.399 1.00 0.00 N ATOM 1020 CA TYR A 68 -6.661 4.704 2.127 1.00 0.00 C ATOM 1021 C TYR A 68 -8.104 4.736 1.608 1.00 0.00 C ATOM 1022 O TYR A 68 -9.034 4.464 2.341 1.00 0.00 O ATOM 1023 CB TYR A 68 -6.276 3.262 2.432 1.00 0.00 C ATOM 1024 CG TYR A 68 -7.082 2.818 3.626 1.00 0.00 C ATOM 1025 CD1 TYR A 68 -6.768 3.320 4.895 1.00 0.00 C ATOM 1026 CD2 TYR A 68 -8.160 1.940 3.468 1.00 0.00 C ATOM 1027 CE1 TYR A 68 -7.523 2.945 6.006 1.00 0.00 C ATOM 1028 CE2 TYR A 68 -8.920 1.565 4.583 1.00 0.00 C ATOM 1029 CZ TYR A 68 -8.602 2.069 5.852 1.00 0.00 C ATOM 1030 OH TYR A 68 -9.352 1.697 6.950 1.00 0.00 O ATOM 0 H TYR A 68 -7.501 5.615 3.859 1.00 0.00 H new ATOM 0 HA TYR A 68 -5.986 5.126 1.382 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.479 2.622 1.574 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -5.209 3.187 2.641 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -5.938 4.000 5.014 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -8.405 1.553 2.490 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -7.275 3.331 6.984 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -9.752 0.887 4.465 1.00 0.00 H new ATOM 0 HH TYR A 68 -10.064 1.085 6.668 1.00 0.00 H new ATOM 1040 N THR A 69 -8.311 5.065 0.365 1.00 0.00 N ATOM 1041 CA THR A 69 -9.692 5.110 -0.167 1.00 0.00 C ATOM 1042 C THR A 69 -9.984 3.818 -0.924 1.00 0.00 C ATOM 1043 O THR A 69 -9.359 3.527 -1.921 1.00 0.00 O ATOM 1044 CB THR A 69 -9.807 6.291 -1.113 1.00 0.00 C ATOM 1045 OG1 THR A 69 -9.009 6.063 -2.265 1.00 0.00 O ATOM 1046 CG2 THR A 69 -9.325 7.538 -0.389 1.00 0.00 C ATOM 0 H THR A 69 -7.579 5.305 -0.304 1.00 0.00 H new ATOM 0 HA THR A 69 -10.407 5.216 0.649 1.00 0.00 H new ATOM 0 HB THR A 69 -10.843 6.420 -1.426 1.00 0.00 H new ATOM 0 HG1 THR A 69 -9.088 6.827 -2.874 1.00 0.00 H new ATOM 0 HG21 THR A 69 -9.401 8.398 -1.055 1.00 0.00 H new ATOM 0 HG22 THR A 69 -9.942 7.707 0.494 1.00 0.00 H new ATOM 0 HG23 THR A 69 -8.287 7.404 -0.086 1.00 0.00 H new ATOM 1054 N CYS A 70 -10.931 3.043 -0.475 1.00 0.00 N ATOM 1055 CA CYS A 70 -11.238 1.789 -1.179 1.00 0.00 C ATOM 1056 C CYS A 70 -12.089 2.111 -2.398 1.00 0.00 C ATOM 1057 O CYS A 70 -12.257 3.251 -2.781 1.00 0.00 O ATOM 1058 CB CYS A 70 -12.018 0.856 -0.248 1.00 0.00 C ATOM 1059 SG CYS A 70 -10.882 0.067 0.915 1.00 0.00 S ATOM 0 H CYS A 70 -11.500 3.232 0.350 1.00 0.00 H new ATOM 0 HA CYS A 70 -10.314 1.300 -1.486 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -12.777 1.420 0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -12.541 0.098 -0.831 1.00 0.00 H new ATOM 1064 N THR A 71 -12.621 1.107 -3.001 1.00 0.00 N ATOM 1065 CA THR A 71 -13.475 1.309 -4.206 1.00 0.00 C ATOM 1066 C THR A 71 -14.341 0.068 -4.414 1.00 0.00 C ATOM 1067 O THR A 71 -13.952 -1.031 -4.079 1.00 0.00 O ATOM 1068 CB THR A 71 -12.583 1.510 -5.431 1.00 0.00 C ATOM 1069 OG1 THR A 71 -11.314 1.998 -5.023 1.00 0.00 O ATOM 1070 CG2 THR A 71 -13.233 2.507 -6.382 1.00 0.00 C ATOM 0 H THR A 71 -12.506 0.135 -2.715 1.00 0.00 H new ATOM 0 HA THR A 71 -14.108 2.186 -4.067 1.00 0.00 H new ATOM 0 HB THR A 71 -12.455 0.556 -5.942 1.00 0.00 H new ATOM 0 HG1 THR A 71 -10.806 1.274 -4.601 1.00 0.00 H new ATOM 0 HG21 THR A 71 -12.594 2.648 -7.254 1.00 0.00 H new ATOM 0 HG22 THR A 71 -14.203 2.126 -6.701 1.00 0.00 H new ATOM 0 HG23 THR A 71 -13.367 3.461 -5.873 1.00 0.00 H new ATOM 1078 N CYS A 72 -15.507 0.229 -4.969 1.00 0.00 N ATOM 1079 CA CYS A 72 -16.381 -0.953 -5.198 1.00 0.00 C ATOM 1080 C CYS A 72 -16.541 -1.170 -6.713 1.00 0.00 C ATOM 1081 O CYS A 72 -17.037 -0.314 -7.418 1.00 0.00 O ATOM 1082 CB CYS A 72 -17.750 -0.703 -4.556 1.00 0.00 C ATOM 1083 SG CYS A 72 -17.592 -0.686 -2.748 1.00 0.00 S ATOM 0 H CYS A 72 -15.892 1.123 -5.273 1.00 0.00 H new ATOM 0 HA CYS A 72 -15.935 -1.841 -4.750 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -18.156 0.247 -4.903 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -18.451 -1.480 -4.861 1.00 0.00 H new ATOM 1088 N ALA A 73 -16.108 -2.299 -7.223 1.00 0.00 N ATOM 1089 CA ALA A 73 -16.220 -2.560 -8.690 1.00 0.00 C ATOM 1090 C ALA A 73 -17.623 -2.241 -9.191 1.00 0.00 C ATOM 1091 O ALA A 73 -18.482 -1.805 -8.451 1.00 0.00 O ATOM 1092 CB ALA A 73 -15.954 -4.033 -8.966 1.00 0.00 C ATOM 0 H ALA A 73 -15.681 -3.052 -6.683 1.00 0.00 H new ATOM 0 HA ALA A 73 -15.493 -1.928 -9.201 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -16.036 -4.223 -10.036 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -14.951 -4.291 -8.627 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -16.685 -4.641 -8.433 1.00 0.00 H new ATOM 1098 N GLU A 74 -17.868 -2.494 -10.447 1.00 0.00 N ATOM 1099 CA GLU A 74 -19.191 -2.254 -11.009 1.00 0.00 C ATOM 1100 C GLU A 74 -20.067 -3.423 -10.627 1.00 0.00 C ATOM 1101 O GLU A 74 -20.007 -4.507 -11.172 1.00 0.00 O ATOM 1102 CB GLU A 74 -19.079 -2.137 -12.507 1.00 0.00 C ATOM 1103 CG GLU A 74 -20.468 -2.198 -13.091 1.00 0.00 C ATOM 1104 CD GLU A 74 -20.534 -1.365 -14.372 1.00 0.00 C ATOM 1105 OE1 GLU A 74 -19.747 -1.628 -15.267 1.00 0.00 O ATOM 1106 OE2 GLU A 74 -21.369 -0.477 -14.436 1.00 0.00 O ATOM 0 H GLU A 74 -17.182 -2.864 -11.106 1.00 0.00 H new ATOM 0 HA GLU A 74 -19.623 -1.329 -10.627 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -18.593 -1.200 -12.780 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -18.463 -2.943 -12.906 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -20.736 -3.232 -13.306 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -21.192 -1.825 -12.367 1.00 0.00 H new ATOM 1113 N GLY A 75 -20.851 -3.175 -9.662 1.00 0.00 N ATOM 1114 CA GLY A 75 -21.773 -4.204 -9.113 1.00 0.00 C ATOM 1115 C GLY A 75 -21.418 -4.457 -7.658 1.00 0.00 C ATOM 1116 O GLY A 75 -21.726 -5.490 -7.097 1.00 0.00 O ATOM 0 H GLY A 75 -20.909 -2.269 -9.197 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -22.806 -3.867 -9.196 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -21.692 -5.127 -9.687 1.00 0.00 H new ATOM 1120 N PHE A 76 -20.742 -3.533 -7.055 1.00 0.00 N ATOM 1121 CA PHE A 76 -20.326 -3.713 -5.654 1.00 0.00 C ATOM 1122 C PHE A 76 -20.938 -2.607 -4.795 1.00 0.00 C ATOM 1123 O PHE A 76 -21.281 -1.549 -5.285 1.00 0.00 O ATOM 1124 CB PHE A 76 -18.814 -3.646 -5.631 1.00 0.00 C ATOM 1125 CG PHE A 76 -18.304 -4.857 -6.358 1.00 0.00 C ATOM 1126 CD1 PHE A 76 -18.569 -5.030 -7.724 1.00 0.00 C ATOM 1127 CD2 PHE A 76 -17.588 -5.813 -5.659 1.00 0.00 C ATOM 1128 CE1 PHE A 76 -18.103 -6.173 -8.384 1.00 0.00 C ATOM 1129 CE2 PHE A 76 -17.118 -6.958 -6.315 1.00 0.00 C ATOM 1130 CZ PHE A 76 -17.376 -7.138 -7.679 1.00 0.00 C ATOM 0 H PHE A 76 -20.458 -2.651 -7.481 1.00 0.00 H new ATOM 0 HA PHE A 76 -20.665 -4.668 -5.253 1.00 0.00 H new ATOM 0 HB2 PHE A 76 -18.462 -2.733 -6.111 1.00 0.00 H new ATOM 0 HB3 PHE A 76 -18.445 -3.629 -4.605 1.00 0.00 H new ATOM 0 HD1 PHE A 76 -19.131 -4.283 -8.265 1.00 0.00 H new ATOM 0 HD2 PHE A 76 -17.391 -5.676 -4.606 1.00 0.00 H new ATOM 0 HE1 PHE A 76 -18.304 -6.310 -9.436 1.00 0.00 H new ATOM 0 HE2 PHE A 76 -16.557 -7.702 -5.769 1.00 0.00 H new ATOM 0 HZ PHE A 76 -17.014 -8.020 -8.186 1.00 0.00 H new ATOM 1140 N GLU A 77 -21.093 -2.840 -3.523 1.00 0.00 N ATOM 1141 CA GLU A 77 -21.703 -1.784 -2.657 1.00 0.00 C ATOM 1142 C GLU A 77 -21.372 -2.030 -1.184 1.00 0.00 C ATOM 1143 O GLU A 77 -21.011 -3.118 -0.790 1.00 0.00 O ATOM 1144 CB GLU A 77 -23.223 -1.795 -2.838 1.00 0.00 C ATOM 1145 CG GLU A 77 -23.642 -0.591 -3.683 1.00 0.00 C ATOM 1146 CD GLU A 77 -23.127 0.695 -3.033 1.00 0.00 C ATOM 1147 OE1 GLU A 77 -23.613 1.032 -1.965 1.00 0.00 O ATOM 1148 OE2 GLU A 77 -22.257 1.322 -3.614 1.00 0.00 O ATOM 0 H GLU A 77 -20.829 -3.702 -3.046 1.00 0.00 H new ATOM 0 HA GLU A 77 -21.295 -0.817 -2.951 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -23.536 -2.720 -3.322 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -23.716 -1.761 -1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -23.242 -0.686 -4.693 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -24.728 -0.556 -3.772 1.00 0.00 H new ATOM 1155 N GLY A 78 -21.504 -1.018 -0.366 1.00 0.00 N ATOM 1156 CA GLY A 78 -21.208 -1.180 1.088 1.00 0.00 C ATOM 1157 C GLY A 78 -19.931 -0.413 1.437 1.00 0.00 C ATOM 1158 O GLY A 78 -19.216 0.045 0.568 1.00 0.00 O ATOM 0 H GLY A 78 -21.805 -0.084 -0.644 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -22.042 -0.809 1.683 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -21.088 -2.236 1.330 1.00 0.00 H new ATOM 1162 N LYS A 79 -19.632 -0.272 2.700 1.00 0.00 N ATOM 1163 CA LYS A 79 -18.409 0.453 3.095 1.00 0.00 C ATOM 1164 C LYS A 79 -17.223 -0.129 2.343 1.00 0.00 C ATOM 1165 O LYS A 79 -16.543 0.543 1.593 1.00 0.00 O ATOM 1166 CB LYS A 79 -18.223 0.291 4.592 1.00 0.00 C ATOM 1167 CG LYS A 79 -17.656 1.581 5.162 1.00 0.00 C ATOM 1168 CD LYS A 79 -18.788 2.411 5.770 1.00 0.00 C ATOM 1169 CE LYS A 79 -18.387 3.887 5.791 1.00 0.00 C ATOM 1170 NZ LYS A 79 -18.428 4.393 7.192 1.00 0.00 N ATOM 0 H LYS A 79 -20.191 -0.633 3.473 1.00 0.00 H new ATOM 0 HA LYS A 79 -18.489 1.513 2.853 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -19.176 0.056 5.067 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -17.550 -0.541 4.800 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -16.907 1.357 5.921 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -17.155 2.149 4.378 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -19.701 2.280 5.189 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -19.002 2.067 6.782 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -17.386 4.009 5.378 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -19.063 4.468 5.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -18.155 5.397 7.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -19.391 4.290 7.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -17.766 3.846 7.778 1.00 0.00 H new ATOM 1184 N ASN A 80 -16.999 -1.385 2.527 1.00 0.00 N ATOM 1185 CA ASN A 80 -15.886 -2.074 1.821 1.00 0.00 C ATOM 1186 C ASN A 80 -16.483 -2.927 0.703 1.00 0.00 C ATOM 1187 O ASN A 80 -15.951 -3.954 0.337 1.00 0.00 O ATOM 1188 CB ASN A 80 -15.131 -2.974 2.803 1.00 0.00 C ATOM 1189 CG ASN A 80 -14.743 -2.166 4.041 1.00 0.00 C ATOM 1190 OD1 ASN A 80 -14.745 -0.951 4.014 1.00 0.00 O ATOM 1191 ND2 ASN A 80 -14.406 -2.793 5.134 1.00 0.00 N ATOM 0 H ASN A 80 -17.546 -1.982 3.147 1.00 0.00 H new ATOM 0 HA ASN A 80 -15.193 -1.341 1.409 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -15.754 -3.821 3.089 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -14.239 -3.381 2.327 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -14.144 -2.264 5.966 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -14.404 -3.813 5.157 1.00 0.00 H new ATOM 1198 N CYS A 81 -17.599 -2.516 0.165 1.00 0.00 N ATOM 1199 CA CYS A 81 -18.236 -3.314 -0.918 1.00 0.00 C ATOM 1200 C CYS A 81 -18.754 -4.629 -0.321 1.00 0.00 C ATOM 1201 O CYS A 81 -19.037 -5.578 -1.024 1.00 0.00 O ATOM 1202 CB CYS A 81 -17.198 -3.608 -2.003 1.00 0.00 C ATOM 1203 SG CYS A 81 -16.223 -2.115 -2.324 1.00 0.00 S ATOM 0 H CYS A 81 -18.095 -1.665 0.428 1.00 0.00 H new ATOM 0 HA CYS A 81 -19.066 -2.760 -1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -16.545 -4.421 -1.686 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -17.694 -3.935 -2.917 1.00 0.00 H new ATOM 1208 N GLU A 82 -18.868 -4.679 0.981 1.00 0.00 N ATOM 1209 CA GLU A 82 -19.346 -5.903 1.674 1.00 0.00 C ATOM 1210 C GLU A 82 -20.406 -6.642 0.854 1.00 0.00 C ATOM 1211 O GLU A 82 -20.502 -7.851 0.897 1.00 0.00 O ATOM 1212 CB GLU A 82 -19.943 -5.489 3.013 1.00 0.00 C ATOM 1213 CG GLU A 82 -20.250 -6.739 3.813 1.00 0.00 C ATOM 1214 CD GLU A 82 -20.621 -6.356 5.247 1.00 0.00 C ATOM 1215 OE1 GLU A 82 -20.546 -5.179 5.562 1.00 0.00 O ATOM 1216 OE2 GLU A 82 -20.971 -7.245 6.006 1.00 0.00 O ATOM 0 H GLU A 82 -18.643 -3.902 1.603 1.00 0.00 H new ATOM 0 HA GLU A 82 -18.503 -6.580 1.810 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -19.245 -4.853 3.558 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -20.851 -4.906 2.858 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -21.070 -7.287 3.349 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -19.385 -7.402 3.816 1.00 0.00 H new ATOM 1223 N PHE A 83 -21.204 -5.934 0.120 1.00 0.00 N ATOM 1224 CA PHE A 83 -22.248 -6.588 -0.688 1.00 0.00 C ATOM 1225 C PHE A 83 -21.826 -6.597 -2.142 1.00 0.00 C ATOM 1226 O PHE A 83 -20.676 -6.424 -2.493 1.00 0.00 O ATOM 1227 CB PHE A 83 -23.565 -5.815 -0.565 1.00 0.00 C ATOM 1228 CG PHE A 83 -23.649 -5.136 0.772 1.00 0.00 C ATOM 1229 CD1 PHE A 83 -23.293 -5.830 1.930 1.00 0.00 C ATOM 1230 CD2 PHE A 83 -24.098 -3.816 0.854 1.00 0.00 C ATOM 1231 CE1 PHE A 83 -23.386 -5.204 3.173 1.00 0.00 C ATOM 1232 CE2 PHE A 83 -24.190 -3.187 2.096 1.00 0.00 C ATOM 1233 CZ PHE A 83 -23.835 -3.879 3.259 1.00 0.00 C ATOM 0 H PHE A 83 -21.175 -4.917 0.046 1.00 0.00 H new ATOM 0 HA PHE A 83 -22.386 -7.608 -0.329 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -23.635 -5.074 -1.362 1.00 0.00 H new ATOM 0 HB3 PHE A 83 -24.407 -6.496 -0.688 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -22.946 -6.851 1.863 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -24.374 -3.282 -0.044 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -23.112 -5.740 4.069 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -24.535 -2.166 2.160 1.00 0.00 H new ATOM 0 HZ PHE A 83 -23.907 -3.393 4.221 1.00 0.00 H new ATOM 1243 N SER A 84 -22.779 -6.795 -2.968 1.00 0.00 N ATOM 1244 CA SER A 84 -22.540 -6.829 -4.439 1.00 0.00 C ATOM 1245 C SER A 84 -23.852 -6.514 -5.162 1.00 0.00 C ATOM 1246 O SER A 84 -24.677 -7.379 -5.380 1.00 0.00 O ATOM 1247 CB SER A 84 -22.045 -8.217 -4.847 1.00 0.00 C ATOM 1248 OG SER A 84 -20.702 -8.382 -4.410 1.00 0.00 O ATOM 0 H SER A 84 -23.751 -6.941 -2.694 1.00 0.00 H new ATOM 0 HA SER A 84 -21.785 -6.090 -4.708 1.00 0.00 H new ATOM 0 HB2 SER A 84 -22.680 -8.986 -4.408 1.00 0.00 H new ATOM 0 HB3 SER A 84 -22.105 -8.334 -5.929 1.00 0.00 H new ATOM 0 HG SER A 84 -20.693 -8.592 -3.453 1.00 0.00 H new ATOM 1254 N THR A 85 -24.056 -5.276 -5.521 1.00 0.00 N ATOM 1255 CA THR A 85 -25.319 -4.891 -6.213 1.00 0.00 C ATOM 1256 C THR A 85 -25.578 -5.820 -7.392 1.00 0.00 C ATOM 1257 O THR A 85 -26.702 -6.164 -7.702 1.00 0.00 O ATOM 1258 CB THR A 85 -25.200 -3.450 -6.702 1.00 0.00 C ATOM 1259 OG1 THR A 85 -24.259 -3.385 -7.763 1.00 0.00 O ATOM 1260 CG2 THR A 85 -24.733 -2.573 -5.543 1.00 0.00 C ATOM 0 H THR A 85 -23.399 -4.511 -5.364 1.00 0.00 H new ATOM 0 HA THR A 85 -26.153 -4.975 -5.517 1.00 0.00 H new ATOM 0 HB THR A 85 -26.167 -3.099 -7.063 1.00 0.00 H new ATOM 0 HG1 THR A 85 -24.184 -2.460 -8.078 1.00 0.00 H new ATOM 0 HG21 THR A 85 -24.644 -1.540 -5.881 1.00 0.00 H new ATOM 0 HG22 THR A 85 -25.457 -2.628 -4.730 1.00 0.00 H new ATOM 0 HG23 THR A 85 -23.763 -2.924 -5.189 1.00 0.00 H new ATOM 1268 N ARG A 86 -24.541 -6.222 -8.039 1.00 0.00 N ATOM 1269 CA ARG A 86 -24.677 -7.135 -9.206 1.00 0.00 C ATOM 1270 C ARG A 86 -23.284 -7.563 -9.674 1.00 0.00 C ATOM 1271 O ARG A 86 -22.799 -6.985 -10.633 1.00 0.00 O ATOM 1272 CB ARG A 86 -25.400 -6.420 -10.352 1.00 0.00 C ATOM 1273 CG ARG A 86 -24.947 -4.959 -10.441 1.00 0.00 C ATOM 1274 CD ARG A 86 -24.101 -4.760 -11.701 1.00 0.00 C ATOM 1275 NE ARG A 86 -24.938 -4.143 -12.769 1.00 0.00 N ATOM 1276 CZ ARG A 86 -24.374 -3.611 -13.821 1.00 0.00 C ATOM 1277 NH1 ARG A 86 -23.073 -3.619 -13.943 1.00 0.00 N ATOM 1278 NH2 ARG A 86 -25.112 -3.068 -14.751 1.00 0.00 N ATOM 1279 OXT ARG A 86 -22.726 -8.460 -9.064 1.00 0.00 O ATOM 0 H ARG A 86 -23.582 -5.957 -7.812 1.00 0.00 H new ATOM 0 HA ARG A 86 -25.256 -8.010 -8.911 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -25.195 -6.929 -11.294 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -26.478 -6.464 -10.194 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -25.815 -4.300 -10.465 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -24.369 -4.692 -9.556 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -23.245 -4.122 -11.480 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -23.706 -5.717 -12.041 1.00 0.00 H new ATOM 0 HE ARG A 86 -25.954 -4.136 -12.678 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -22.495 -4.041 -13.216 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -22.635 -3.203 -14.765 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -26.128 -3.059 -14.656 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -24.673 -2.652 -15.573 1.00 0.00 H new