USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 343 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 26 THR OG1 : rot -39:sc= 0.119 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc=-0.00317 K(o=-0.0032,f=-0.55) USER MOD Single : A 49 THR OG1 : rot 180:sc= -1.1 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.638 K(o=-0.64,f=-2.3!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 345 N THR A 26 1.843 -0.634 -13.627 1.00 0.00 N ATOM 346 CA THR A 26 2.355 0.593 -14.216 1.00 0.00 C ATOM 347 C THR A 26 3.472 1.175 -13.348 1.00 0.00 C ATOM 348 O THR A 26 4.019 2.232 -13.661 1.00 0.00 O ATOM 349 CB THR A 26 1.177 1.549 -14.413 1.00 0.00 C ATOM 350 OG1 THR A 26 0.758 1.862 -13.088 1.00 0.00 O ATOM 351 CG2 THR A 26 -0.039 0.860 -15.035 1.00 0.00 C ATOM 0 HA THR A 26 2.807 0.406 -15.190 1.00 0.00 H new ATOM 0 HB THR A 26 1.487 2.380 -15.047 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.817 1.060 -12.528 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.846 1.583 -15.153 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.231 0.456 -16.010 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.370 0.050 -14.385 1.00 0.00 H new ATOM 359 N LEU A 27 3.777 0.461 -12.275 1.00 0.00 N ATOM 360 CA LEU A 27 4.819 0.894 -11.359 1.00 0.00 C ATOM 361 C LEU A 27 5.711 -0.298 -11.007 1.00 0.00 C ATOM 362 O LEU A 27 5.214 -1.390 -10.734 1.00 0.00 O ATOM 363 CB LEU A 27 4.207 1.586 -10.140 1.00 0.00 C ATOM 364 CG LEU A 27 2.963 2.436 -10.404 1.00 0.00 C ATOM 365 CD1 LEU A 27 2.141 2.618 -9.127 1.00 0.00 C ATOM 366 CD2 LEU A 27 3.340 3.776 -11.039 1.00 0.00 C ATOM 0 H LEU A 27 3.321 -0.415 -12.019 1.00 0.00 H new ATOM 0 HA LEU A 27 5.457 1.640 -11.833 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.952 0.823 -9.404 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.968 2.222 -9.688 1.00 0.00 H new ATOM 0 HG LEU A 27 2.333 1.906 -11.119 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.263 3.226 -9.343 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.825 1.643 -8.756 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.749 3.115 -8.371 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.438 4.361 -11.216 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.001 4.324 -10.368 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.850 3.599 -11.986 1.00 0.00 H new ATOM 378 N SER A 28 7.012 -0.049 -11.026 1.00 0.00 N ATOM 379 CA SER A 28 7.977 -1.089 -10.712 1.00 0.00 C ATOM 380 C SER A 28 8.179 -1.176 -9.198 1.00 0.00 C ATOM 381 O SER A 28 7.765 -0.282 -8.460 1.00 0.00 O ATOM 382 CB SER A 28 9.313 -0.829 -11.411 1.00 0.00 C ATOM 383 OG SER A 28 9.143 -0.539 -12.796 1.00 0.00 O ATOM 0 H SER A 28 7.420 0.857 -11.254 1.00 0.00 H new ATOM 0 HA SER A 28 7.586 -2.039 -11.075 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.820 0.005 -10.926 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.956 -1.702 -11.300 1.00 0.00 H new ATOM 0 HG SER A 28 10.018 -0.377 -13.206 1.00 0.00 H new ATOM 389 N ARG A 29 8.815 -2.260 -8.779 1.00 0.00 N ATOM 390 CA ARG A 29 9.076 -2.475 -7.366 1.00 0.00 C ATOM 391 C ARG A 29 9.457 -1.157 -6.690 1.00 0.00 C ATOM 392 O ARG A 29 8.764 -0.697 -5.783 1.00 0.00 O ATOM 393 CB ARG A 29 10.205 -3.489 -7.163 1.00 0.00 C ATOM 394 CG ARG A 29 10.062 -4.205 -5.818 1.00 0.00 C ATOM 395 CD ARG A 29 10.995 -5.415 -5.741 1.00 0.00 C ATOM 396 NE ARG A 29 10.300 -6.624 -6.237 1.00 0.00 N ATOM 397 CZ ARG A 29 10.920 -7.763 -6.573 1.00 0.00 C ATOM 398 NH1 ARG A 29 12.253 -7.856 -6.467 1.00 0.00 N ATOM 399 NH2 ARG A 29 10.208 -8.809 -7.014 1.00 0.00 N ATOM 0 H ARG A 29 9.157 -2.999 -9.393 1.00 0.00 H new ATOM 0 HA ARG A 29 8.164 -2.868 -6.916 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.192 -4.220 -7.972 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.168 -2.981 -7.208 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.290 -3.513 -5.007 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.030 -4.527 -5.681 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.891 -5.232 -6.334 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.320 -5.569 -4.712 1.00 0.00 H new ATOM 0 HE ARG A 29 9.285 -6.588 -6.329 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.795 -7.060 -6.131 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.726 -8.723 -6.723 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.194 -8.738 -7.094 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.680 -9.676 -7.270 1.00 0.00 H new ATOM 413 N GLN A 30 10.557 -0.585 -7.156 1.00 0.00 N ATOM 414 CA GLN A 30 11.038 0.672 -6.608 1.00 0.00 C ATOM 415 C GLN A 30 9.929 1.725 -6.643 1.00 0.00 C ATOM 416 O GLN A 30 9.696 2.419 -5.654 1.00 0.00 O ATOM 417 CB GLN A 30 12.280 1.158 -7.358 1.00 0.00 C ATOM 418 CG GLN A 30 13.354 1.643 -6.383 1.00 0.00 C ATOM 419 CD GLN A 30 14.364 0.533 -6.084 1.00 0.00 C ATOM 420 OE1 GLN A 30 14.079 -0.648 -6.196 1.00 0.00 O ATOM 421 NE2 GLN A 30 15.557 0.977 -5.698 1.00 0.00 N ATOM 0 H GLN A 30 11.130 -0.969 -7.908 1.00 0.00 H new ATOM 0 HA GLN A 30 11.323 0.507 -5.569 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.679 0.350 -7.971 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.007 1.967 -8.036 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.870 2.506 -6.804 1.00 0.00 H new ATOM 0 HG3 GLN A 30 12.886 1.973 -5.456 1.00 0.00 H new ATOM 0 HE21 GLN A 30 15.729 1.980 -5.625 1.00 0.00 H new ATOM 0 HE22 GLN A 30 16.300 0.315 -5.475 1.00 0.00 H new ATOM 430 N GLU A 31 9.274 1.811 -7.791 1.00 0.00 N ATOM 431 CA GLU A 31 8.195 2.768 -7.968 1.00 0.00 C ATOM 432 C GLU A 31 7.109 2.544 -6.913 1.00 0.00 C ATOM 433 O GLU A 31 6.363 3.463 -6.580 1.00 0.00 O ATOM 434 CB GLU A 31 7.613 2.684 -9.380 1.00 0.00 C ATOM 435 CG GLU A 31 6.836 3.955 -9.730 1.00 0.00 C ATOM 436 CD GLU A 31 7.757 5.177 -9.735 1.00 0.00 C ATOM 437 OE1 GLU A 31 8.341 5.442 -10.808 1.00 0.00 O ATOM 438 OE2 GLU A 31 7.856 5.818 -8.667 1.00 0.00 O ATOM 0 H GLU A 31 9.470 1.233 -8.609 1.00 0.00 H new ATOM 0 HA GLU A 31 8.600 3.771 -7.837 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.417 2.535 -10.100 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.954 1.819 -9.455 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.370 3.843 -10.709 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.032 4.104 -9.009 1.00 0.00 H new ATOM 445 N VAL A 32 7.055 1.317 -6.417 1.00 0.00 N ATOM 446 CA VAL A 32 6.073 0.960 -5.408 1.00 0.00 C ATOM 447 C VAL A 32 6.695 1.119 -4.019 1.00 0.00 C ATOM 448 O VAL A 32 6.005 1.466 -3.061 1.00 0.00 O ATOM 449 CB VAL A 32 5.544 -0.452 -5.668 1.00 0.00 C ATOM 450 CG1 VAL A 32 4.682 -0.938 -4.501 1.00 0.00 C ATOM 451 CG2 VAL A 32 4.768 -0.512 -6.985 1.00 0.00 C ATOM 0 H VAL A 32 7.676 0.557 -6.695 1.00 0.00 H new ATOM 0 HA VAL A 32 5.214 1.629 -5.458 1.00 0.00 H new ATOM 0 HB VAL A 32 6.401 -1.121 -5.753 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.319 -1.944 -4.711 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.278 -0.951 -3.589 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.834 -0.266 -4.370 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.403 -1.526 -7.146 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.923 0.175 -6.941 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.424 -0.228 -7.807 1.00 0.00 H new ATOM 461 N ILE A 33 7.992 0.858 -3.953 1.00 0.00 N ATOM 462 CA ILE A 33 8.715 0.967 -2.697 1.00 0.00 C ATOM 463 C ILE A 33 8.820 2.442 -2.301 1.00 0.00 C ATOM 464 O ILE A 33 8.719 2.780 -1.123 1.00 0.00 O ATOM 465 CB ILE A 33 10.068 0.259 -2.794 1.00 0.00 C ATOM 466 CG1 ILE A 33 9.890 -1.260 -2.842 1.00 0.00 C ATOM 467 CG2 ILE A 33 10.996 0.692 -1.658 1.00 0.00 C ATOM 468 CD1 ILE A 33 11.138 -1.941 -3.407 1.00 0.00 C ATOM 0 H ILE A 33 8.561 0.571 -4.749 1.00 0.00 H new ATOM 0 HA ILE A 33 8.172 0.459 -1.900 1.00 0.00 H new ATOM 0 HB ILE A 33 10.543 0.557 -3.729 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.688 -1.638 -1.840 1.00 0.00 H new ATOM 0 HG13 ILE A 33 9.025 -1.509 -3.457 1.00 0.00 H new ATOM 0 HG21 ILE A 33 11.951 0.174 -1.751 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.160 1.768 -1.713 1.00 0.00 H new ATOM 0 HG23 ILE A 33 10.539 0.443 -0.700 1.00 0.00 H new ATOM 0 HD11 ILE A 33 10.985 -3.020 -3.430 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.324 -1.579 -4.418 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.996 -1.710 -2.776 1.00 0.00 H new ATOM 480 N ARG A 34 9.020 3.279 -3.308 1.00 0.00 N ATOM 481 CA ARG A 34 9.140 4.709 -3.079 1.00 0.00 C ATOM 482 C ARG A 34 7.931 5.224 -2.295 1.00 0.00 C ATOM 483 O ARG A 34 8.044 5.543 -1.112 1.00 0.00 O ATOM 484 CB ARG A 34 9.243 5.472 -4.402 1.00 0.00 C ATOM 485 CG ARG A 34 10.479 6.374 -4.419 1.00 0.00 C ATOM 486 CD ARG A 34 11.589 5.767 -5.278 1.00 0.00 C ATOM 487 NE ARG A 34 12.817 6.587 -5.173 1.00 0.00 N ATOM 488 CZ ARG A 34 12.988 7.765 -5.789 1.00 0.00 C ATOM 489 NH1 ARG A 34 12.013 8.267 -6.559 1.00 0.00 N ATOM 490 NH2 ARG A 34 14.135 8.440 -5.636 1.00 0.00 N ATOM 0 H ARG A 34 9.102 2.995 -4.284 1.00 0.00 H new ATOM 0 HA ARG A 34 10.050 4.877 -2.503 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.292 4.766 -5.231 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.347 6.074 -4.550 1.00 0.00 H new ATOM 0 HG2 ARG A 34 10.211 7.357 -4.806 1.00 0.00 H new ATOM 0 HG3 ARG A 34 10.841 6.520 -3.401 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.794 4.747 -4.954 1.00 0.00 H new ATOM 0 HD3 ARG A 34 11.266 5.712 -6.318 1.00 0.00 H new ATOM 0 HE ARG A 34 13.580 6.234 -4.596 1.00 0.00 H new ATOM 0 HH11 ARG A 34 11.140 7.753 -6.677 1.00 0.00 H new ATOM 0 HH12 ARG A 34 12.144 9.164 -7.028 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.878 8.057 -5.051 1.00 0.00 H new ATOM 0 HH22 ARG A 34 14.266 9.337 -6.105 1.00 0.00 H new ATOM 504 N ARG A 35 6.802 5.289 -2.985 1.00 0.00 N ATOM 505 CA ARG A 35 5.574 5.760 -2.368 1.00 0.00 C ATOM 506 C ARG A 35 5.393 5.119 -0.990 1.00 0.00 C ATOM 507 O ARG A 35 5.428 5.808 0.028 1.00 0.00 O ATOM 508 CB ARG A 35 4.359 5.432 -3.239 1.00 0.00 C ATOM 509 CG ARG A 35 4.295 6.353 -4.459 1.00 0.00 C ATOM 510 CD ARG A 35 4.023 5.554 -5.735 1.00 0.00 C ATOM 511 NE ARG A 35 3.547 6.457 -6.806 1.00 0.00 N ATOM 512 CZ ARG A 35 4.340 7.289 -7.495 1.00 0.00 C ATOM 513 NH1 ARG A 35 5.653 7.336 -7.230 1.00 0.00 N ATOM 514 NH2 ARG A 35 3.821 8.072 -8.450 1.00 0.00 N ATOM 0 H ARG A 35 6.712 5.023 -3.966 1.00 0.00 H new ATOM 0 HA ARG A 35 5.650 6.842 -2.262 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.411 4.393 -3.565 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.447 5.537 -2.651 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.511 7.097 -4.317 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.235 6.896 -4.559 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.932 5.044 -6.055 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.277 4.784 -5.539 1.00 0.00 H new ATOM 0 HE ARG A 35 2.553 6.446 -7.034 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.048 6.739 -6.504 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.257 7.969 -7.754 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.822 8.035 -8.653 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.425 8.705 -8.974 1.00 0.00 H new ATOM 528 N LEU A 36 5.203 3.808 -1.003 1.00 0.00 N ATOM 529 CA LEU A 36 5.016 3.067 0.233 1.00 0.00 C ATOM 530 C LEU A 36 5.965 3.616 1.300 1.00 0.00 C ATOM 531 O LEU A 36 5.530 4.001 2.384 1.00 0.00 O ATOM 532 CB LEU A 36 5.171 1.565 -0.015 1.00 0.00 C ATOM 533 CG LEU A 36 4.105 0.917 -0.900 1.00 0.00 C ATOM 534 CD1 LEU A 36 4.435 -0.552 -1.170 1.00 0.00 C ATOM 535 CD2 LEU A 36 2.710 1.089 -0.294 1.00 0.00 C ATOM 0 H LEU A 36 5.174 3.240 -1.850 1.00 0.00 H new ATOM 0 HA LEU A 36 4.002 3.202 0.609 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.146 1.391 -0.469 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.173 1.056 0.949 1.00 0.00 H new ATOM 0 HG LEU A 36 4.103 1.429 -1.862 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.661 -0.989 -1.801 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.398 -0.622 -1.676 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.481 -1.094 -0.225 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.971 0.619 -0.943 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.680 0.620 0.689 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.484 2.151 -0.196 1.00 0.00 H new ATOM 547 N ARG A 37 7.244 3.634 0.956 1.00 0.00 N ATOM 548 CA ARG A 37 8.258 4.129 1.871 1.00 0.00 C ATOM 549 C ARG A 37 7.907 5.543 2.337 1.00 0.00 C ATOM 550 O ARG A 37 7.737 5.782 3.532 1.00 0.00 O ATOM 551 CB ARG A 37 9.637 4.146 1.208 1.00 0.00 C ATOM 552 CG ARG A 37 10.331 2.790 1.351 1.00 0.00 C ATOM 553 CD ARG A 37 11.843 2.924 1.155 1.00 0.00 C ATOM 554 NE ARG A 37 12.537 1.768 1.764 1.00 0.00 N ATOM 555 CZ ARG A 37 13.869 1.650 1.848 1.00 0.00 C ATOM 556 NH1 ARG A 37 14.659 2.618 1.363 1.00 0.00 N ATOM 557 NH2 ARG A 37 14.411 0.565 2.417 1.00 0.00 N ATOM 0 H ARG A 37 7.601 3.314 0.056 1.00 0.00 H new ATOM 0 HA ARG A 37 8.288 3.457 2.728 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.534 4.396 0.152 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.253 4.923 1.661 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.124 2.374 2.337 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.926 2.091 0.619 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.077 2.980 0.092 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.196 3.850 1.608 1.00 0.00 H new ATOM 0 HE ARG A 37 11.965 1.013 2.144 1.00 0.00 H new ATOM 0 HH11 ARG A 37 14.246 3.444 0.930 1.00 0.00 H new ATOM 0 HH12 ARG A 37 15.673 2.529 1.427 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.810 -0.171 2.786 1.00 0.00 H new ATOM 0 HH22 ARG A 37 15.425 0.475 2.481 1.00 0.00 H new ATOM 571 N GLU A 38 7.810 6.444 1.371 1.00 0.00 N ATOM 572 CA GLU A 38 7.482 7.828 1.667 1.00 0.00 C ATOM 573 C GLU A 38 6.220 7.902 2.529 1.00 0.00 C ATOM 574 O GLU A 38 6.163 8.669 3.489 1.00 0.00 O ATOM 575 CB GLU A 38 7.316 8.640 0.382 1.00 0.00 C ATOM 576 CG GLU A 38 8.667 8.870 -0.300 1.00 0.00 C ATOM 577 CD GLU A 38 8.914 10.362 -0.537 1.00 0.00 C ATOM 578 OE1 GLU A 38 8.879 11.109 0.464 1.00 0.00 O ATOM 579 OE2 GLU A 38 9.133 10.720 -1.714 1.00 0.00 O ATOM 0 H GLU A 38 7.953 6.242 0.381 1.00 0.00 H new ATOM 0 HA GLU A 38 8.308 8.264 2.228 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.645 8.116 -0.299 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.852 9.599 0.611 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.465 8.459 0.318 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.694 8.338 -1.251 1.00 0.00 H new ATOM 586 N ARG A 39 5.239 7.093 2.155 1.00 0.00 N ATOM 587 CA ARG A 39 3.981 7.057 2.881 1.00 0.00 C ATOM 588 C ARG A 39 4.191 6.467 4.277 1.00 0.00 C ATOM 589 O ARG A 39 3.554 6.896 5.239 1.00 0.00 O ATOM 590 CB ARG A 39 2.937 6.224 2.134 1.00 0.00 C ATOM 591 CG ARG A 39 2.780 6.708 0.691 1.00 0.00 C ATOM 592 CD ARG A 39 1.340 7.142 0.412 1.00 0.00 C ATOM 593 NE ARG A 39 1.279 8.612 0.244 1.00 0.00 N ATOM 594 CZ ARG A 39 1.169 9.480 1.259 1.00 0.00 C ATOM 595 NH1 ARG A 39 1.109 9.032 2.520 1.00 0.00 N ATOM 596 NH2 ARG A 39 1.120 10.796 1.012 1.00 0.00 N ATOM 0 H ARG A 39 5.290 6.458 1.359 1.00 0.00 H new ATOM 0 HA ARG A 39 3.618 8.081 2.966 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.232 5.175 2.139 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.979 6.288 2.649 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.457 7.542 0.508 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.063 5.911 0.003 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.970 6.649 -0.487 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.693 6.834 1.233 1.00 0.00 H new ATOM 0 HE ARG A 39 1.323 8.987 -0.703 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.147 8.030 2.708 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.025 9.693 3.293 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.166 11.137 0.052 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.036 11.457 1.784 1.00 0.00 H new ATOM 610 N GLY A 40 5.086 5.492 4.344 1.00 0.00 N ATOM 611 CA GLY A 40 5.387 4.838 5.606 1.00 0.00 C ATOM 612 C GLY A 40 4.747 3.450 5.671 1.00 0.00 C ATOM 613 O GLY A 40 4.167 3.077 6.690 1.00 0.00 O ATOM 0 H GLY A 40 5.612 5.139 3.545 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.467 4.750 5.726 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.023 5.449 6.432 1.00 0.00 H new ATOM 617 N GLU A 41 4.874 2.723 4.571 1.00 0.00 N ATOM 618 CA GLU A 41 4.315 1.384 4.491 1.00 0.00 C ATOM 619 C GLU A 41 5.434 0.350 4.341 1.00 0.00 C ATOM 620 O GLU A 41 6.562 0.697 3.995 1.00 0.00 O ATOM 621 CB GLU A 41 3.312 1.277 3.340 1.00 0.00 C ATOM 622 CG GLU A 41 2.662 2.631 3.052 1.00 0.00 C ATOM 623 CD GLU A 41 1.715 3.037 4.183 1.00 0.00 C ATOM 624 OE1 GLU A 41 0.704 2.323 4.360 1.00 0.00 O ATOM 625 OE2 GLU A 41 2.024 4.051 4.845 1.00 0.00 O ATOM 0 H GLU A 41 5.356 3.035 3.728 1.00 0.00 H new ATOM 0 HA GLU A 41 3.779 1.179 5.417 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.817 0.915 2.445 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.543 0.546 3.590 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.434 3.390 2.930 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.112 2.582 2.112 1.00 0.00 H new ATOM 632 N PRO A 42 5.072 -0.932 4.617 1.00 0.00 N ATOM 633 CA PRO A 42 6.031 -2.018 4.517 1.00 0.00 C ATOM 634 C PRO A 42 6.307 -2.374 3.055 1.00 0.00 C ATOM 635 O PRO A 42 5.406 -2.806 2.337 1.00 0.00 O ATOM 636 CB PRO A 42 5.412 -3.164 5.300 1.00 0.00 C ATOM 637 CG PRO A 42 3.932 -2.837 5.416 1.00 0.00 C ATOM 638 CD PRO A 42 3.745 -1.379 5.030 1.00 0.00 C ATOM 0 HA PRO A 42 7.007 -1.755 4.926 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.563 -4.114 4.787 1.00 0.00 H new ATOM 0 HB3 PRO A 42 5.870 -3.257 6.285 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.346 -3.483 4.762 1.00 0.00 H new ATOM 0 HG3 PRO A 42 3.581 -3.011 6.433 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.022 -1.273 4.221 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.373 -0.792 5.869 1.00 0.00 H new ATOM 646 N ILE A 43 7.555 -2.178 2.656 1.00 0.00 N ATOM 647 CA ILE A 43 7.960 -2.473 1.292 1.00 0.00 C ATOM 648 C ILE A 43 7.688 -3.948 0.991 1.00 0.00 C ATOM 649 O ILE A 43 7.398 -4.310 -0.148 1.00 0.00 O ATOM 650 CB ILE A 43 9.415 -2.057 1.064 1.00 0.00 C ATOM 651 CG1 ILE A 43 10.358 -2.832 1.986 1.00 0.00 C ATOM 652 CG2 ILE A 43 9.582 -0.543 1.213 1.00 0.00 C ATOM 653 CD1 ILE A 43 11.495 -3.476 1.190 1.00 0.00 C ATOM 0 H ILE A 43 8.299 -1.818 3.254 1.00 0.00 H new ATOM 0 HA ILE A 43 7.371 -1.889 0.585 1.00 0.00 H new ATOM 0 HB ILE A 43 9.687 -2.311 0.039 1.00 0.00 H new ATOM 0 HG12 ILE A 43 10.771 -2.160 2.738 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.800 -3.602 2.519 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.625 -0.274 1.046 1.00 0.00 H new ATOM 0 HG22 ILE A 43 8.954 -0.034 0.482 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.286 -0.241 2.218 1.00 0.00 H new ATOM 0 HD11 ILE A 43 12.151 -4.021 1.869 1.00 0.00 H new ATOM 0 HD12 ILE A 43 11.080 -4.166 0.455 1.00 0.00 H new ATOM 0 HD13 ILE A 43 12.065 -2.701 0.678 1.00 0.00 H new ATOM 665 N ARG A 44 7.792 -4.760 2.033 1.00 0.00 N ATOM 666 CA ARG A 44 7.560 -6.188 1.895 1.00 0.00 C ATOM 667 C ARG A 44 6.803 -6.724 3.112 1.00 0.00 C ATOM 668 O ARG A 44 7.411 -7.055 4.129 1.00 0.00 O ATOM 669 CB ARG A 44 8.880 -6.948 1.748 1.00 0.00 C ATOM 670 CG ARG A 44 8.632 -8.447 1.568 1.00 0.00 C ATOM 671 CD ARG A 44 7.989 -8.737 0.210 1.00 0.00 C ATOM 672 NE ARG A 44 8.632 -9.915 -0.413 1.00 0.00 N ATOM 673 CZ ARG A 44 9.919 -9.960 -0.785 1.00 0.00 C ATOM 674 NH1 ARG A 44 10.707 -8.893 -0.599 1.00 0.00 N ATOM 675 NH2 ARG A 44 10.417 -11.072 -1.344 1.00 0.00 N ATOM 0 H ARG A 44 8.034 -4.456 2.976 1.00 0.00 H new ATOM 0 HA ARG A 44 6.963 -6.342 0.996 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.433 -6.562 0.892 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.500 -6.781 2.629 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.575 -8.988 1.651 1.00 0.00 H new ATOM 0 HG3 ARG A 44 7.985 -8.811 2.366 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.922 -8.919 0.335 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.090 -7.870 -0.442 1.00 0.00 H new ATOM 0 HE ARG A 44 8.060 -10.745 -0.569 1.00 0.00 H new ATOM 0 HH11 ARG A 44 10.328 -8.047 -0.174 1.00 0.00 H new ATOM 0 HH12 ARG A 44 11.686 -8.927 -0.882 1.00 0.00 H new ATOM 0 HH21 ARG A 44 9.817 -11.884 -1.486 1.00 0.00 H new ATOM 0 HH22 ARG A 44 11.396 -11.106 -1.627 1.00 0.00 H new ATOM 689 N LEU A 45 5.488 -6.793 2.967 1.00 0.00 N ATOM 690 CA LEU A 45 4.642 -7.282 4.042 1.00 0.00 C ATOM 691 C LEU A 45 5.188 -8.620 4.546 1.00 0.00 C ATOM 692 O LEU A 45 6.011 -8.653 5.460 1.00 0.00 O ATOM 693 CB LEU A 45 3.182 -7.346 3.588 1.00 0.00 C ATOM 694 CG LEU A 45 2.282 -6.202 4.060 1.00 0.00 C ATOM 695 CD1 LEU A 45 1.022 -6.105 3.198 1.00 0.00 C ATOM 696 CD2 LEU A 45 1.951 -6.342 5.547 1.00 0.00 C ATOM 0 H LEU A 45 4.988 -6.518 2.122 1.00 0.00 H new ATOM 0 HA LEU A 45 4.660 -6.591 4.885 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.162 -7.372 2.498 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.755 -8.286 3.937 1.00 0.00 H new ATOM 0 HG LEU A 45 2.827 -5.266 3.939 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.400 -5.284 3.554 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.304 -5.923 2.161 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.464 -7.039 3.264 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.310 -5.516 5.856 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.434 -7.286 5.717 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.873 -6.323 6.128 1.00 0.00 H new ATOM 708 N PHE A 46 4.708 -9.689 3.929 1.00 0.00 N ATOM 709 CA PHE A 46 5.138 -11.025 4.304 1.00 0.00 C ATOM 710 C PHE A 46 4.942 -12.009 3.148 1.00 0.00 C ATOM 711 O PHE A 46 3.958 -12.746 3.115 1.00 0.00 O ATOM 712 CB PHE A 46 4.265 -11.462 5.482 1.00 0.00 C ATOM 713 CG PHE A 46 4.980 -12.370 6.484 1.00 0.00 C ATOM 714 CD1 PHE A 46 5.980 -11.872 7.261 1.00 0.00 C ATOM 715 CD2 PHE A 46 4.617 -13.676 6.598 1.00 0.00 C ATOM 716 CE1 PHE A 46 6.644 -12.715 8.190 1.00 0.00 C ATOM 717 CE2 PHE A 46 5.282 -14.519 7.528 1.00 0.00 C ATOM 718 CZ PHE A 46 6.281 -14.021 8.304 1.00 0.00 C ATOM 0 H PHE A 46 4.025 -9.657 3.172 1.00 0.00 H new ATOM 0 HA PHE A 46 6.197 -11.016 4.563 1.00 0.00 H new ATOM 0 HB2 PHE A 46 3.906 -10.575 6.003 1.00 0.00 H new ATOM 0 HB3 PHE A 46 3.388 -11.982 5.097 1.00 0.00 H new ATOM 0 HD1 PHE A 46 6.268 -10.835 7.171 1.00 0.00 H new ATOM 0 HD2 PHE A 46 3.823 -14.072 5.982 1.00 0.00 H new ATOM 0 HE1 PHE A 46 7.438 -12.319 8.807 1.00 0.00 H new ATOM 0 HE2 PHE A 46 4.994 -15.556 7.619 1.00 0.00 H new ATOM 0 HZ PHE A 46 6.786 -14.662 9.011 1.00 0.00 H new ATOM 728 N GLY A 47 5.896 -11.988 2.228 1.00 0.00 N ATOM 729 CA GLY A 47 5.841 -12.869 1.074 1.00 0.00 C ATOM 730 C GLY A 47 5.083 -12.211 -0.082 1.00 0.00 C ATOM 731 O GLY A 47 4.638 -12.892 -1.004 1.00 0.00 O ATOM 0 H GLY A 47 6.711 -11.375 2.259 1.00 0.00 H new ATOM 0 HA2 GLY A 47 6.853 -13.120 0.755 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.353 -13.804 1.349 1.00 0.00 H new ATOM 735 N GLU A 48 4.960 -10.895 0.007 1.00 0.00 N ATOM 736 CA GLU A 48 4.264 -10.138 -1.020 1.00 0.00 C ATOM 737 C GLU A 48 5.127 -10.033 -2.279 1.00 0.00 C ATOM 738 O GLU A 48 6.241 -9.516 -2.231 1.00 0.00 O ATOM 739 CB GLU A 48 3.872 -8.751 -0.507 1.00 0.00 C ATOM 740 CG GLU A 48 2.409 -8.726 -0.059 1.00 0.00 C ATOM 741 CD GLU A 48 1.805 -7.331 -0.238 1.00 0.00 C ATOM 742 OE1 GLU A 48 2.478 -6.364 0.178 1.00 0.00 O ATOM 743 OE2 GLU A 48 0.684 -7.264 -0.786 1.00 0.00 O ATOM 0 H GLU A 48 5.330 -10.334 0.774 1.00 0.00 H new ATOM 0 HA GLU A 48 3.346 -10.668 -1.276 1.00 0.00 H new ATOM 0 HB2 GLU A 48 4.516 -8.472 0.327 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.028 -8.011 -1.292 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.836 -9.451 -0.636 1.00 0.00 H new ATOM 0 HG3 GLU A 48 2.340 -9.025 0.987 1.00 0.00 H new ATOM 750 N THR A 49 4.579 -10.533 -3.377 1.00 0.00 N ATOM 751 CA THR A 49 5.284 -10.503 -4.646 1.00 0.00 C ATOM 752 C THR A 49 5.375 -9.069 -5.172 1.00 0.00 C ATOM 753 O THR A 49 5.078 -8.119 -4.448 1.00 0.00 O ATOM 754 CB THR A 49 4.572 -11.458 -5.606 1.00 0.00 C ATOM 755 OG1 THR A 49 3.187 -11.218 -5.371 1.00 0.00 O ATOM 756 CG2 THR A 49 4.767 -12.926 -5.223 1.00 0.00 C ATOM 0 H THR A 49 3.654 -10.961 -3.413 1.00 0.00 H new ATOM 0 HA THR A 49 6.314 -10.841 -4.534 1.00 0.00 H new ATOM 0 HB THR A 49 4.940 -11.296 -6.619 1.00 0.00 H new ATOM 0 HG1 THR A 49 2.651 -11.795 -5.954 1.00 0.00 H new ATOM 0 HG21 THR A 49 4.242 -13.561 -5.936 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.830 -13.167 -5.236 1.00 0.00 H new ATOM 0 HG23 THR A 49 4.369 -13.097 -4.223 1.00 0.00 H new ATOM 764 N ASP A 50 5.785 -8.957 -6.426 1.00 0.00 N ATOM 765 CA ASP A 50 5.918 -7.655 -7.057 1.00 0.00 C ATOM 766 C ASP A 50 4.527 -7.100 -7.371 1.00 0.00 C ATOM 767 O ASP A 50 4.347 -5.888 -7.474 1.00 0.00 O ATOM 768 CB ASP A 50 6.695 -7.756 -8.371 1.00 0.00 C ATOM 769 CG ASP A 50 7.548 -6.533 -8.714 1.00 0.00 C ATOM 770 OD1 ASP A 50 6.969 -5.426 -8.740 1.00 0.00 O ATOM 771 OD2 ASP A 50 8.761 -6.734 -8.943 1.00 0.00 O ATOM 0 H ASP A 50 6.030 -9.747 -7.023 1.00 0.00 H new ATOM 0 HA ASP A 50 6.455 -7.001 -6.370 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.343 -8.631 -8.326 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.987 -7.925 -9.182 1.00 0.00 H new ATOM 776 N TYR A 51 3.579 -8.015 -7.515 1.00 0.00 N ATOM 777 CA TYR A 51 2.210 -7.632 -7.815 1.00 0.00 C ATOM 778 C TYR A 51 1.399 -7.446 -6.531 1.00 0.00 C ATOM 779 O TYR A 51 0.491 -6.617 -6.481 1.00 0.00 O ATOM 780 CB TYR A 51 1.615 -8.792 -8.617 1.00 0.00 C ATOM 781 CG TYR A 51 0.629 -8.356 -9.702 1.00 0.00 C ATOM 782 CD1 TYR A 51 -0.497 -7.634 -9.362 1.00 0.00 C ATOM 783 CD2 TYR A 51 0.865 -8.684 -11.022 1.00 0.00 C ATOM 784 CE1 TYR A 51 -1.426 -7.224 -10.384 1.00 0.00 C ATOM 785 CE2 TYR A 51 -0.064 -8.274 -12.043 1.00 0.00 C ATOM 786 CZ TYR A 51 -1.163 -7.564 -11.674 1.00 0.00 C ATOM 787 OH TYR A 51 -2.040 -7.177 -12.639 1.00 0.00 O ATOM 0 H TYR A 51 3.732 -9.020 -7.429 1.00 0.00 H new ATOM 0 HA TYR A 51 2.185 -6.689 -8.362 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.426 -9.353 -9.081 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.109 -9.472 -7.932 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.682 -7.376 -8.330 1.00 0.00 H new ATOM 0 HD2 TYR A 51 1.746 -9.248 -11.289 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -2.311 -6.659 -10.131 1.00 0.00 H new ATOM 0 HE2 TYR A 51 0.109 -8.525 -13.079 1.00 0.00 H new ATOM 0 HH TYR A 51 -1.724 -7.489 -13.513 1.00 0.00 H new ATOM 797 N ASP A 52 1.755 -8.231 -5.525 1.00 0.00 N ATOM 798 CA ASP A 52 1.071 -8.163 -4.245 1.00 0.00 C ATOM 799 C ASP A 52 1.400 -6.832 -3.566 1.00 0.00 C ATOM 800 O ASP A 52 0.515 -6.174 -3.022 1.00 0.00 O ATOM 801 CB ASP A 52 1.526 -9.292 -3.317 1.00 0.00 C ATOM 802 CG ASP A 52 0.409 -9.950 -2.504 1.00 0.00 C ATOM 803 OD1 ASP A 52 -0.732 -9.448 -2.597 1.00 0.00 O ATOM 804 OD2 ASP A 52 0.722 -10.940 -1.808 1.00 0.00 O ATOM 0 H ASP A 52 2.508 -8.917 -5.570 1.00 0.00 H new ATOM 0 HA ASP A 52 0.001 -8.256 -4.429 1.00 0.00 H new ATOM 0 HB2 ASP A 52 2.019 -10.058 -3.916 1.00 0.00 H new ATOM 0 HB3 ASP A 52 2.272 -8.897 -2.628 1.00 0.00 H new ATOM 809 N ALA A 53 2.674 -6.475 -3.621 1.00 0.00 N ATOM 810 CA ALA A 53 3.131 -5.234 -3.018 1.00 0.00 C ATOM 811 C ALA A 53 2.660 -4.055 -3.872 1.00 0.00 C ATOM 812 O ALA A 53 2.463 -2.953 -3.360 1.00 0.00 O ATOM 813 CB ALA A 53 4.652 -5.271 -2.863 1.00 0.00 C ATOM 0 H ALA A 53 3.405 -7.023 -4.074 1.00 0.00 H new ATOM 0 HA ALA A 53 2.706 -5.111 -2.022 1.00 0.00 H new ATOM 0 HB1 ALA A 53 4.994 -4.340 -2.411 1.00 0.00 H new ATOM 0 HB2 ALA A 53 4.932 -6.109 -2.225 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.115 -5.390 -3.843 1.00 0.00 H new ATOM 819 N PHE A 54 2.494 -4.325 -5.158 1.00 0.00 N ATOM 820 CA PHE A 54 2.051 -3.300 -6.087 1.00 0.00 C ATOM 821 C PHE A 54 0.581 -2.947 -5.854 1.00 0.00 C ATOM 822 O PHE A 54 0.265 -1.837 -5.430 1.00 0.00 O ATOM 823 CB PHE A 54 2.208 -3.875 -7.496 1.00 0.00 C ATOM 824 CG PHE A 54 1.389 -3.144 -8.562 1.00 0.00 C ATOM 825 CD1 PHE A 54 1.645 -1.837 -8.838 1.00 0.00 C ATOM 826 CD2 PHE A 54 0.405 -3.801 -9.233 1.00 0.00 C ATOM 827 CE1 PHE A 54 0.884 -1.158 -9.827 1.00 0.00 C ATOM 828 CE2 PHE A 54 -0.355 -3.122 -10.222 1.00 0.00 C ATOM 829 CZ PHE A 54 -0.099 -1.815 -10.498 1.00 0.00 C ATOM 0 H PHE A 54 2.658 -5.239 -5.579 1.00 0.00 H new ATOM 0 HA PHE A 54 2.641 -2.394 -5.949 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.261 -3.842 -7.776 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.915 -4.925 -7.484 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.427 -1.316 -8.305 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.202 -4.839 -9.014 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.086 -0.120 -10.046 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -1.136 -3.643 -10.755 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.677 -1.299 -11.250 1.00 0.00 H new ATOM 839 N GLN A 55 -0.279 -3.913 -6.142 1.00 0.00 N ATOM 840 CA GLN A 55 -1.709 -3.719 -5.969 1.00 0.00 C ATOM 841 C GLN A 55 -1.988 -2.963 -4.668 1.00 0.00 C ATOM 842 O GLN A 55 -2.953 -2.205 -4.581 1.00 0.00 O ATOM 843 CB GLN A 55 -2.451 -5.056 -5.996 1.00 0.00 C ATOM 844 CG GLN A 55 -2.301 -5.739 -7.357 1.00 0.00 C ATOM 845 CD GLN A 55 -3.345 -5.222 -8.348 1.00 0.00 C ATOM 846 OE1 GLN A 55 -3.392 -4.050 -8.685 1.00 0.00 O ATOM 847 NE2 GLN A 55 -4.177 -6.158 -8.795 1.00 0.00 N ATOM 0 H GLN A 55 -0.013 -4.833 -6.494 1.00 0.00 H new ATOM 0 HA GLN A 55 -2.078 -3.120 -6.801 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -2.062 -5.708 -5.213 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.507 -4.894 -5.781 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.301 -5.558 -7.750 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.408 -6.817 -7.240 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.082 -7.121 -8.472 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.910 -5.913 -9.461 1.00 0.00 H new ATOM 856 N ARG A 56 -1.126 -3.196 -3.689 1.00 0.00 N ATOM 857 CA ARG A 56 -1.268 -2.547 -2.397 1.00 0.00 C ATOM 858 C ARG A 56 -1.056 -1.038 -2.535 1.00 0.00 C ATOM 859 O ARG A 56 -1.947 -0.251 -2.218 1.00 0.00 O ATOM 860 CB ARG A 56 -0.263 -3.106 -1.386 1.00 0.00 C ATOM 861 CG ARG A 56 -0.752 -2.893 0.048 1.00 0.00 C ATOM 862 CD ARG A 56 -0.278 -4.024 0.962 1.00 0.00 C ATOM 863 NE ARG A 56 -0.942 -5.292 0.584 1.00 0.00 N ATOM 864 CZ ARG A 56 -2.246 -5.541 0.765 1.00 0.00 C ATOM 865 NH1 ARG A 56 -3.034 -4.610 1.321 1.00 0.00 N ATOM 866 NH2 ARG A 56 -2.762 -6.720 0.392 1.00 0.00 N ATOM 0 H ARG A 56 -0.327 -3.825 -3.765 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.277 -2.744 -2.036 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -0.112 -4.170 -1.568 1.00 0.00 H new ATOM 0 HB3 ARG A 56 0.703 -2.619 -1.521 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -0.384 -1.938 0.424 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -1.841 -2.842 0.061 1.00 0.00 H new ATOM 0 HD2 ARG A 56 0.804 -4.134 0.887 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -0.503 -3.782 2.001 1.00 0.00 H new ATOM 0 HE ARG A 56 -0.371 -6.022 0.159 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -2.641 -3.713 1.606 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -4.027 -4.799 1.459 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -2.162 -7.429 -0.030 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -3.755 -6.909 0.530 1.00 0.00 H new ATOM 880 N LEU A 57 0.129 -0.680 -3.007 1.00 0.00 N ATOM 881 CA LEU A 57 0.469 0.721 -3.191 1.00 0.00 C ATOM 882 C LEU A 57 -0.491 1.346 -4.205 1.00 0.00 C ATOM 883 O LEU A 57 -1.084 2.391 -3.942 1.00 0.00 O ATOM 884 CB LEU A 57 1.944 0.869 -3.568 1.00 0.00 C ATOM 885 CG LEU A 57 2.401 2.279 -3.950 1.00 0.00 C ATOM 886 CD1 LEU A 57 2.100 2.573 -5.421 1.00 0.00 C ATOM 887 CD2 LEU A 57 1.785 3.325 -3.019 1.00 0.00 C ATOM 0 H LEU A 57 0.866 -1.336 -3.268 1.00 0.00 H new ATOM 0 HA LEU A 57 0.346 1.269 -2.257 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.549 0.528 -2.728 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.154 0.202 -4.404 1.00 0.00 H new ATOM 0 HG LEU A 57 3.483 2.334 -3.826 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.435 3.581 -5.666 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.624 1.853 -6.050 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.027 2.494 -5.596 1.00 0.00 H new ATOM 0 HD21 LEU A 57 2.126 4.318 -3.312 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.698 3.279 -3.088 1.00 0.00 H new ATOM 0 HD23 LEU A 57 2.092 3.124 -1.993 1.00 0.00 H new ATOM 899 N ARG A 58 -0.615 0.679 -5.343 1.00 0.00 N ATOM 900 CA ARG A 58 -1.493 1.155 -6.398 1.00 0.00 C ATOM 901 C ARG A 58 -2.845 1.572 -5.816 1.00 0.00 C ATOM 902 O ARG A 58 -3.547 2.397 -6.398 1.00 0.00 O ATOM 903 CB ARG A 58 -1.713 0.077 -7.461 1.00 0.00 C ATOM 904 CG ARG A 58 -1.334 0.591 -8.851 1.00 0.00 C ATOM 905 CD ARG A 58 -2.120 1.855 -9.202 1.00 0.00 C ATOM 906 NE ARG A 58 -1.311 3.056 -8.896 1.00 0.00 N ATOM 907 CZ ARG A 58 -1.766 4.313 -8.994 1.00 0.00 C ATOM 908 NH1 ARG A 58 -3.025 4.541 -9.390 1.00 0.00 N ATOM 909 NH2 ARG A 58 -0.961 5.341 -8.695 1.00 0.00 N ATOM 0 H ARG A 58 -0.122 -0.188 -5.557 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.014 2.016 -6.864 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.117 -0.803 -7.220 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.758 -0.235 -7.457 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.265 0.802 -8.885 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.531 -0.182 -9.594 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -2.386 1.846 -10.259 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -3.053 1.881 -8.638 1.00 0.00 H new ATOM 0 HE ARG A 58 -0.347 2.919 -8.592 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -3.638 3.758 -9.617 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -3.371 5.498 -9.464 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -0.002 5.167 -8.393 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -1.307 6.298 -8.769 1.00 0.00 H new ATOM 923 N LYS A 59 -3.169 0.982 -4.675 1.00 0.00 N ATOM 924 CA LYS A 59 -4.424 1.281 -4.007 1.00 0.00 C ATOM 925 C LYS A 59 -4.205 2.413 -3.002 1.00 0.00 C ATOM 926 O LYS A 59 -5.081 3.254 -2.808 1.00 0.00 O ATOM 927 CB LYS A 59 -5.017 0.014 -3.388 1.00 0.00 C ATOM 928 CG LYS A 59 -6.516 -0.088 -3.677 1.00 0.00 C ATOM 929 CD LYS A 59 -7.138 -1.274 -2.936 1.00 0.00 C ATOM 930 CE LYS A 59 -8.641 -1.363 -3.208 1.00 0.00 C ATOM 931 NZ LYS A 59 -9.232 -2.509 -2.482 1.00 0.00 N ATOM 0 H LYS A 59 -2.584 0.298 -4.196 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.164 1.632 -4.726 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -4.506 -0.863 -3.786 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.850 0.019 -2.311 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -7.012 0.835 -3.375 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.676 -0.200 -4.749 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -6.653 -2.198 -3.249 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.964 -1.170 -1.865 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -9.128 -0.438 -2.898 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -8.817 -1.473 -4.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -10.252 -2.555 -2.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -8.779 -3.391 -2.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -9.080 -2.388 -1.460 1.00 0.00 H new ATOM 945 N ILE A 60 -3.030 2.398 -2.389 1.00 0.00 N ATOM 946 CA ILE A 60 -2.685 3.412 -1.408 1.00 0.00 C ATOM 947 C ILE A 60 -2.683 4.786 -2.081 1.00 0.00 C ATOM 948 O ILE A 60 -3.242 5.744 -1.547 1.00 0.00 O ATOM 949 CB ILE A 60 -1.364 3.064 -0.718 1.00 0.00 C ATOM 950 CG1 ILE A 60 -1.531 1.855 0.206 1.00 0.00 C ATOM 951 CG2 ILE A 60 -0.795 4.276 0.021 1.00 0.00 C ATOM 952 CD1 ILE A 60 -0.273 1.632 1.048 1.00 0.00 C ATOM 0 H ILE A 60 -2.305 1.699 -2.553 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.433 3.445 -0.616 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.641 2.787 -1.485 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.389 2.009 0.861 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.738 0.965 -0.388 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.144 4.001 0.502 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.616 5.084 -0.689 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.507 4.608 0.777 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -0.417 0.767 1.696 1.00 0.00 H new ATOM 0 HD12 ILE A 60 0.578 1.455 0.391 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -0.082 2.515 1.658 1.00 0.00 H new ATOM 964 N GLU A 61 -2.048 4.840 -3.243 1.00 0.00 N ATOM 965 CA GLU A 61 -1.967 6.081 -3.994 1.00 0.00 C ATOM 966 C GLU A 61 -3.355 6.708 -4.136 1.00 0.00 C ATOM 967 O GLU A 61 -3.486 7.930 -4.184 1.00 0.00 O ATOM 968 CB GLU A 61 -1.326 5.851 -5.364 1.00 0.00 C ATOM 969 CG GLU A 61 0.153 5.486 -5.224 1.00 0.00 C ATOM 970 CD GLU A 61 0.984 6.709 -4.829 1.00 0.00 C ATOM 971 OE1 GLU A 61 1.255 7.527 -5.735 1.00 0.00 O ATOM 972 OE2 GLU A 61 1.330 6.797 -3.631 1.00 0.00 O ATOM 0 H GLU A 61 -1.585 4.044 -3.682 1.00 0.00 H new ATOM 0 HA GLU A 61 -1.332 6.775 -3.444 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -1.853 5.053 -5.887 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -1.426 6.750 -5.972 1.00 0.00 H new ATOM 0 HG2 GLU A 61 0.269 4.705 -4.473 1.00 0.00 H new ATOM 0 HG3 GLU A 61 0.522 5.080 -6.166 1.00 0.00 H new ATOM 979 N ILE A 62 -4.356 5.843 -4.199 1.00 0.00 N ATOM 980 CA ILE A 62 -5.730 6.297 -4.334 1.00 0.00 C ATOM 981 C ILE A 62 -6.155 7.014 -3.051 1.00 0.00 C ATOM 982 O ILE A 62 -6.553 8.177 -3.088 1.00 0.00 O ATOM 983 CB ILE A 62 -6.644 5.132 -4.719 1.00 0.00 C ATOM 984 CG1 ILE A 62 -6.130 4.423 -5.974 1.00 0.00 C ATOM 985 CG2 ILE A 62 -8.092 5.600 -4.877 1.00 0.00 C ATOM 986 CD1 ILE A 62 -6.921 3.141 -6.242 1.00 0.00 C ATOM 0 H ILE A 62 -4.243 4.830 -4.159 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.814 7.020 -5.146 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.628 4.403 -3.909 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.211 5.090 -6.832 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.073 4.184 -5.854 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -8.720 4.753 -5.151 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -8.443 6.023 -3.935 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -8.146 6.359 -5.658 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -6.536 2.657 -7.139 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.818 2.466 -5.392 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.973 3.386 -6.385 1.00 0.00 H new ATOM 998 N LEU A 63 -6.055 6.290 -1.946 1.00 0.00 N ATOM 999 CA LEU A 63 -6.423 6.842 -0.653 1.00 0.00 C ATOM 1000 C LEU A 63 -5.761 8.210 -0.481 1.00 0.00 C ATOM 1001 O LEU A 63 -6.446 9.226 -0.372 1.00 0.00 O ATOM 1002 CB LEU A 63 -6.092 5.853 0.466 1.00 0.00 C ATOM 1003 CG LEU A 63 -6.967 4.600 0.534 1.00 0.00 C ATOM 1004 CD1 LEU A 63 -6.293 3.504 1.362 1.00 0.00 C ATOM 1005 CD2 LEU A 63 -8.365 4.935 1.058 1.00 0.00 C ATOM 0 H LEU A 63 -5.724 5.325 -1.919 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.500 7.000 -0.598 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.054 5.541 0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.166 6.376 1.420 1.00 0.00 H new ATOM 0 HG LEU A 63 -7.086 4.212 -0.478 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -6.936 2.625 1.394 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -5.339 3.239 0.907 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.123 3.866 2.376 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -8.966 4.027 1.096 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -8.286 5.361 2.058 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -8.840 5.657 0.393 1.00 0.00 H new