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 -8:sc= 0.854 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0429 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0.596 K(o=0.6,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 345 N THR A 26 2.035 -1.236 -13.964 1.00 0.00 N ATOM 346 CA THR A 26 2.397 0.130 -14.302 1.00 0.00 C ATOM 347 C THR A 26 3.541 0.615 -13.409 1.00 0.00 C ATOM 348 O THR A 26 4.475 1.257 -13.885 1.00 0.00 O ATOM 349 CB THR A 26 1.138 0.993 -14.199 1.00 0.00 C ATOM 350 OG1 THR A 26 0.484 0.514 -13.027 1.00 0.00 O ATOM 351 CG2 THR A 26 0.140 0.710 -15.324 1.00 0.00 C ATOM 0 HA THR A 26 2.772 0.198 -15.323 1.00 0.00 H new ATOM 0 HB THR A 26 1.418 2.046 -14.218 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.944 -0.288 -12.700 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.735 1.349 -15.204 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.609 0.915 -16.286 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.166 -0.335 -15.284 1.00 0.00 H new ATOM 359 N LEU A 27 3.429 0.289 -12.130 1.00 0.00 N ATOM 360 CA LEU A 27 4.442 0.683 -11.166 1.00 0.00 C ATOM 361 C LEU A 27 5.236 -0.551 -10.733 1.00 0.00 C ATOM 362 O LEU A 27 4.658 -1.533 -10.269 1.00 0.00 O ATOM 363 CB LEU A 27 3.806 1.445 -10.002 1.00 0.00 C ATOM 364 CG LEU A 27 3.013 2.699 -10.374 1.00 0.00 C ATOM 365 CD1 LEU A 27 2.097 3.130 -9.227 1.00 0.00 C ATOM 366 CD2 LEU A 27 3.947 3.828 -10.816 1.00 0.00 C ATOM 0 H LEU A 27 2.652 -0.244 -11.739 1.00 0.00 H new ATOM 0 HA LEU A 27 5.151 1.375 -11.620 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.142 0.765 -9.468 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.595 1.731 -9.307 1.00 0.00 H new ATOM 0 HG LEU A 27 2.374 2.458 -11.223 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.545 4.024 -9.518 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.395 2.328 -9.001 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.698 3.346 -8.343 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.358 4.708 -11.075 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.630 4.075 -10.003 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.520 3.507 -11.686 1.00 0.00 H new ATOM 378 N SER A 28 6.547 -0.461 -10.900 1.00 0.00 N ATOM 379 CA SER A 28 7.425 -1.559 -10.532 1.00 0.00 C ATOM 380 C SER A 28 7.703 -1.525 -9.027 1.00 0.00 C ATOM 381 O SER A 28 7.432 -0.525 -8.365 1.00 0.00 O ATOM 382 CB SER A 28 8.738 -1.499 -11.315 1.00 0.00 C ATOM 383 OG SER A 28 9.209 -2.797 -11.666 1.00 0.00 O ATOM 0 H SER A 28 7.023 0.355 -11.285 1.00 0.00 H new ATOM 0 HA SER A 28 6.926 -2.495 -10.782 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.594 -0.908 -12.220 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.493 -0.988 -10.718 1.00 0.00 H new ATOM 0 HG SER A 28 10.048 -2.716 -12.166 1.00 0.00 H new ATOM 389 N ARG A 29 8.239 -2.631 -8.532 1.00 0.00 N ATOM 390 CA ARG A 29 8.555 -2.741 -7.118 1.00 0.00 C ATOM 391 C ARG A 29 9.073 -1.403 -6.585 1.00 0.00 C ATOM 392 O ARG A 29 8.414 -0.758 -5.771 1.00 0.00 O ATOM 393 CB ARG A 29 9.609 -3.822 -6.872 1.00 0.00 C ATOM 394 CG ARG A 29 10.478 -4.034 -8.114 1.00 0.00 C ATOM 395 CD ARG A 29 11.929 -4.321 -7.725 1.00 0.00 C ATOM 396 NE ARG A 29 12.743 -4.551 -8.939 1.00 0.00 N ATOM 397 CZ ARG A 29 14.065 -4.768 -8.928 1.00 0.00 C ATOM 398 NH1 ARG A 29 14.731 -4.787 -7.765 1.00 0.00 N ATOM 399 NH2 ARG A 29 14.721 -4.967 -10.079 1.00 0.00 N ATOM 0 H ARG A 29 8.462 -3.459 -9.085 1.00 0.00 H new ATOM 0 HA ARG A 29 7.640 -3.016 -6.594 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.238 -3.537 -6.028 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.119 -4.758 -6.602 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.084 -4.864 -8.701 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.436 -3.148 -8.747 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.335 -3.483 -7.159 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.974 -5.196 -7.076 1.00 0.00 H new ATOM 0 HE ARG A 29 12.268 -4.544 -9.841 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.231 -4.636 -6.889 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.737 -4.952 -7.756 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.214 -4.953 -10.964 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.728 -5.132 -10.070 1.00 0.00 H new ATOM 413 N GLN A 30 10.249 -1.026 -7.066 1.00 0.00 N ATOM 414 CA GLN A 30 10.863 0.222 -6.648 1.00 0.00 C ATOM 415 C GLN A 30 9.842 1.360 -6.702 1.00 0.00 C ATOM 416 O GLN A 30 9.656 2.080 -5.722 1.00 0.00 O ATOM 417 CB GLN A 30 12.089 0.545 -7.505 1.00 0.00 C ATOM 418 CG GLN A 30 12.955 1.617 -6.841 1.00 0.00 C ATOM 419 CD GLN A 30 14.374 1.100 -6.593 1.00 0.00 C ATOM 420 OE1 GLN A 30 14.733 0.700 -5.498 1.00 0.00 O ATOM 421 NE2 GLN A 30 15.157 1.131 -7.667 1.00 0.00 N ATOM 0 H GLN A 30 10.793 -1.563 -7.741 1.00 0.00 H new ATOM 0 HA GLN A 30 11.200 0.110 -5.618 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.678 -0.359 -7.659 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.769 0.889 -8.489 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.993 2.503 -7.475 1.00 0.00 H new ATOM 0 HG3 GLN A 30 12.504 1.920 -5.896 1.00 0.00 H new ATOM 0 HE21 GLN A 30 14.792 1.478 -8.554 1.00 0.00 H new ATOM 0 HE22 GLN A 30 16.122 0.807 -7.604 1.00 0.00 H new ATOM 430 N GLU A 31 9.206 1.487 -7.857 1.00 0.00 N ATOM 431 CA GLU A 31 8.208 2.525 -8.052 1.00 0.00 C ATOM 432 C GLU A 31 7.143 2.450 -6.956 1.00 0.00 C ATOM 433 O GLU A 31 6.498 3.450 -6.642 1.00 0.00 O ATOM 434 CB GLU A 31 7.574 2.423 -9.440 1.00 0.00 C ATOM 435 CG GLU A 31 7.295 3.812 -10.019 1.00 0.00 C ATOM 436 CD GLU A 31 8.599 4.560 -10.301 1.00 0.00 C ATOM 437 OE1 GLU A 31 9.523 3.909 -10.835 1.00 0.00 O ATOM 438 OE2 GLU A 31 8.642 5.767 -9.977 1.00 0.00 O ATOM 0 H GLU A 31 9.362 0.888 -8.668 1.00 0.00 H new ATOM 0 HA GLU A 31 8.703 3.494 -7.985 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.238 1.874 -10.107 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.644 1.857 -9.378 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.719 3.717 -10.940 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.686 4.386 -9.320 1.00 0.00 H new ATOM 445 N VAL A 32 6.990 1.255 -6.404 1.00 0.00 N ATOM 446 CA VAL A 32 6.014 1.036 -5.350 1.00 0.00 C ATOM 447 C VAL A 32 6.688 1.225 -3.990 1.00 0.00 C ATOM 448 O VAL A 32 6.049 1.652 -3.030 1.00 0.00 O ATOM 449 CB VAL A 32 5.369 -0.342 -5.512 1.00 0.00 C ATOM 450 CG1 VAL A 32 4.648 -0.763 -4.231 1.00 0.00 C ATOM 451 CG2 VAL A 32 4.418 -0.365 -6.710 1.00 0.00 C ATOM 0 H VAL A 32 7.526 0.428 -6.667 1.00 0.00 H new ATOM 0 HA VAL A 32 5.208 1.767 -5.418 1.00 0.00 H new ATOM 0 HB VAL A 32 6.163 -1.064 -5.702 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.198 -1.746 -4.373 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.362 -0.806 -3.409 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.869 -0.038 -3.997 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.973 -1.356 -6.802 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.630 0.374 -6.564 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.972 -0.130 -7.619 1.00 0.00 H new ATOM 461 N ILE A 33 7.971 0.896 -3.950 1.00 0.00 N ATOM 462 CA ILE A 33 8.739 1.024 -2.723 1.00 0.00 C ATOM 463 C ILE A 33 8.953 2.507 -2.413 1.00 0.00 C ATOM 464 O ILE A 33 8.874 2.921 -1.257 1.00 0.00 O ATOM 465 CB ILE A 33 10.039 0.222 -2.818 1.00 0.00 C ATOM 466 CG1 ILE A 33 9.759 -1.281 -2.776 1.00 0.00 C ATOM 467 CG2 ILE A 33 11.029 0.652 -1.734 1.00 0.00 C ATOM 468 CD1 ILE A 33 10.809 -2.057 -3.575 1.00 0.00 C ATOM 0 H ILE A 33 8.498 0.541 -4.748 1.00 0.00 H new ATOM 0 HA ILE A 33 8.189 0.598 -1.884 1.00 0.00 H new ATOM 0 HB ILE A 33 10.504 0.436 -3.780 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.756 -1.625 -1.742 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.767 -1.481 -3.181 1.00 0.00 H new ATOM 0 HG21 ILE A 33 11.944 0.067 -1.824 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.262 1.710 -1.853 1.00 0.00 H new ATOM 0 HG23 ILE A 33 10.587 0.486 -0.751 1.00 0.00 H new ATOM 0 HD11 ILE A 33 10.587 -3.123 -3.529 1.00 0.00 H new ATOM 0 HD12 ILE A 33 10.792 -1.727 -4.614 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.797 -1.874 -3.152 1.00 0.00 H new ATOM 480 N ARG A 34 9.220 3.267 -3.465 1.00 0.00 N ATOM 481 CA ARG A 34 9.446 4.695 -3.319 1.00 0.00 C ATOM 482 C ARG A 34 8.297 5.337 -2.539 1.00 0.00 C ATOM 483 O ARG A 34 8.491 5.816 -1.423 1.00 0.00 O ATOM 484 CB ARG A 34 9.569 5.375 -4.684 1.00 0.00 C ATOM 485 CG ARG A 34 9.960 6.846 -4.530 1.00 0.00 C ATOM 486 CD ARG A 34 9.046 7.747 -5.364 1.00 0.00 C ATOM 487 NE ARG A 34 9.664 9.081 -5.528 1.00 0.00 N ATOM 488 CZ ARG A 34 8.998 10.173 -5.927 1.00 0.00 C ATOM 489 NH1 ARG A 34 7.689 10.096 -6.205 1.00 0.00 N ATOM 490 NH2 ARG A 34 9.640 11.343 -6.049 1.00 0.00 N ATOM 0 H ARG A 34 9.285 2.921 -4.422 1.00 0.00 H new ATOM 0 HA ARG A 34 10.380 4.829 -2.773 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.316 4.858 -5.286 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.622 5.301 -5.218 1.00 0.00 H new ATOM 0 HG2 ARG A 34 9.901 7.134 -3.480 1.00 0.00 H new ATOM 0 HG3 ARG A 34 10.995 6.985 -4.841 1.00 0.00 H new ATOM 0 HD2 ARG A 34 8.870 7.296 -6.341 1.00 0.00 H new ATOM 0 HD3 ARG A 34 8.075 7.844 -4.878 1.00 0.00 H new ATOM 0 HE ARG A 34 10.659 9.175 -5.325 1.00 0.00 H new ATOM 0 HH11 ARG A 34 7.200 9.206 -6.113 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.182 10.928 -6.509 1.00 0.00 H new ATOM 0 HH21 ARG A 34 10.636 11.403 -5.838 1.00 0.00 H new ATOM 0 HH22 ARG A 34 9.132 12.174 -6.353 1.00 0.00 H new ATOM 504 N ARG A 35 7.125 5.326 -3.157 1.00 0.00 N ATOM 505 CA ARG A 35 5.945 5.901 -2.534 1.00 0.00 C ATOM 506 C ARG A 35 5.707 5.269 -1.162 1.00 0.00 C ATOM 507 O ARG A 35 5.732 5.959 -0.144 1.00 0.00 O ATOM 508 CB ARG A 35 4.705 5.693 -3.406 1.00 0.00 C ATOM 509 CG ARG A 35 4.712 6.643 -4.606 1.00 0.00 C ATOM 510 CD ARG A 35 4.656 5.864 -5.922 1.00 0.00 C ATOM 511 NE ARG A 35 4.339 6.782 -7.039 1.00 0.00 N ATOM 512 CZ ARG A 35 3.094 7.114 -7.408 1.00 0.00 C ATOM 513 NH1 ARG A 35 2.042 6.606 -6.751 1.00 0.00 N ATOM 514 NH2 ARG A 35 2.901 7.954 -8.434 1.00 0.00 N ATOM 0 H ARG A 35 6.967 4.928 -4.083 1.00 0.00 H new ATOM 0 HA ARG A 35 6.119 6.971 -2.419 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.671 4.661 -3.755 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.806 5.859 -2.812 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.860 7.320 -4.543 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.611 7.259 -4.582 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.612 5.372 -6.104 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.901 5.080 -5.859 1.00 0.00 H new ATOM 0 HE ARG A 35 5.116 7.187 -7.560 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.189 5.967 -5.970 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.095 6.859 -7.032 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.702 8.341 -8.934 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.954 8.207 -8.715 1.00 0.00 H new ATOM 528 N LEU A 36 5.483 3.963 -1.178 1.00 0.00 N ATOM 529 CA LEU A 36 5.241 3.230 0.053 1.00 0.00 C ATOM 530 C LEU A 36 6.158 3.770 1.152 1.00 0.00 C ATOM 531 O LEU A 36 5.684 4.249 2.181 1.00 0.00 O ATOM 532 CB LEU A 36 5.385 1.725 -0.183 1.00 0.00 C ATOM 533 CG LEU A 36 4.249 1.056 -0.960 1.00 0.00 C ATOM 534 CD1 LEU A 36 4.567 -0.414 -1.238 1.00 0.00 C ATOM 535 CD2 LEU A 36 2.914 1.227 -0.233 1.00 0.00 C ATOM 0 H LEU A 36 5.464 3.394 -2.024 1.00 0.00 H new ATOM 0 HA LEU A 36 4.216 3.380 0.390 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.318 1.549 -0.719 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.476 1.233 0.785 1.00 0.00 H new ATOM 0 HG LEU A 36 4.156 1.553 -1.926 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.744 -0.866 -1.791 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.481 -0.483 -1.827 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.703 -0.942 -0.294 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.123 0.743 -0.806 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.977 0.772 0.755 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.689 2.289 -0.130 1.00 0.00 H new ATOM 547 N ARG A 37 7.455 3.676 0.897 1.00 0.00 N ATOM 548 CA ARG A 37 8.442 4.149 1.852 1.00 0.00 C ATOM 549 C ARG A 37 8.035 5.518 2.401 1.00 0.00 C ATOM 550 O ARG A 37 7.876 5.683 3.610 1.00 0.00 O ATOM 551 CB ARG A 37 9.825 4.258 1.206 1.00 0.00 C ATOM 552 CG ARG A 37 10.655 3.000 1.474 1.00 0.00 C ATOM 553 CD ARG A 37 12.152 3.302 1.381 1.00 0.00 C ATOM 554 NE ARG A 37 12.934 2.101 1.753 1.00 0.00 N ATOM 555 CZ ARG A 37 14.238 2.120 2.061 1.00 0.00 C ATOM 556 NH1 ARG A 37 14.914 3.276 2.045 1.00 0.00 N ATOM 557 NH2 ARG A 37 14.865 0.981 2.387 1.00 0.00 N ATOM 0 H ARG A 37 7.845 3.279 0.042 1.00 0.00 H new ATOM 0 HA ARG A 37 8.489 3.426 2.666 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.718 4.406 0.131 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.346 5.132 1.597 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.420 2.609 2.464 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.391 2.225 0.754 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.407 3.613 0.368 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.406 4.131 2.042 1.00 0.00 H new ATOM 0 HE ARG A 37 12.450 1.203 1.776 1.00 0.00 H new ATOM 0 HH11 ARG A 37 14.436 4.143 1.798 1.00 0.00 H new ATOM 0 HH12 ARG A 37 15.907 3.290 2.280 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.350 0.101 2.400 1.00 0.00 H new ATOM 0 HH22 ARG A 37 15.858 0.994 2.622 1.00 0.00 H new ATOM 571 N GLU A 38 7.877 6.464 1.487 1.00 0.00 N ATOM 572 CA GLU A 38 7.491 7.813 1.865 1.00 0.00 C ATOM 573 C GLU A 38 6.204 7.785 2.692 1.00 0.00 C ATOM 574 O GLU A 38 6.053 8.556 3.639 1.00 0.00 O ATOM 575 CB GLU A 38 7.332 8.704 0.632 1.00 0.00 C ATOM 576 CG GLU A 38 8.648 9.402 0.286 1.00 0.00 C ATOM 577 CD GLU A 38 8.404 10.624 -0.602 1.00 0.00 C ATOM 578 OE1 GLU A 38 7.475 10.544 -1.435 1.00 0.00 O ATOM 579 OE2 GLU A 38 9.151 11.611 -0.428 1.00 0.00 O ATOM 0 H GLU A 38 8.009 6.323 0.485 1.00 0.00 H new ATOM 0 HA GLU A 38 8.285 8.238 2.479 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.002 8.103 -0.215 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.558 9.449 0.815 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.153 9.709 1.202 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.311 8.704 -0.225 1.00 0.00 H new ATOM 586 N ARG A 39 5.309 6.889 2.303 1.00 0.00 N ATOM 587 CA ARG A 39 4.039 6.751 2.997 1.00 0.00 C ATOM 588 C ARG A 39 4.240 6.037 4.335 1.00 0.00 C ATOM 589 O ARG A 39 3.289 5.853 5.093 1.00 0.00 O ATOM 590 CB ARG A 39 3.034 5.964 2.153 1.00 0.00 C ATOM 591 CG ARG A 39 2.917 6.554 0.746 1.00 0.00 C ATOM 592 CD ARG A 39 1.508 7.095 0.493 1.00 0.00 C ATOM 593 NE ARG A 39 1.584 8.450 -0.096 1.00 0.00 N ATOM 594 CZ ARG A 39 1.734 9.573 0.619 1.00 0.00 C ATOM 595 NH1 ARG A 39 1.825 9.510 1.954 1.00 0.00 N ATOM 596 NH2 ARG A 39 1.793 10.760 -0.001 1.00 0.00 N ATOM 0 H ARG A 39 5.437 6.252 1.517 1.00 0.00 H new ATOM 0 HA ARG A 39 3.645 7.752 3.171 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.345 4.921 2.089 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.058 5.976 2.638 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.646 7.355 0.622 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.155 5.790 0.006 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.968 6.427 -0.179 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.949 7.127 1.428 1.00 0.00 H new ATOM 0 HE ARG A 39 1.518 8.535 -1.110 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.780 8.607 2.426 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.939 10.365 2.498 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.724 10.808 -1.017 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.907 11.615 0.544 1.00 0.00 H new ATOM 610 N GLY A 40 5.484 5.655 4.584 1.00 0.00 N ATOM 611 CA GLY A 40 5.822 4.966 5.818 1.00 0.00 C ATOM 612 C GLY A 40 5.313 3.523 5.797 1.00 0.00 C ATOM 613 O GLY A 40 5.389 2.820 6.804 1.00 0.00 O ATOM 0 H GLY A 40 6.270 5.809 3.952 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.903 4.972 5.958 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.388 5.496 6.666 1.00 0.00 H new ATOM 617 N GLU A 41 4.806 3.125 4.640 1.00 0.00 N ATOM 618 CA GLU A 41 4.285 1.779 4.475 1.00 0.00 C ATOM 619 C GLU A 41 5.434 0.780 4.318 1.00 0.00 C ATOM 620 O GLU A 41 6.536 1.154 3.920 1.00 0.00 O ATOM 621 CB GLU A 41 3.327 1.704 3.284 1.00 0.00 C ATOM 622 CG GLU A 41 2.235 2.769 3.391 1.00 0.00 C ATOM 623 CD GLU A 41 0.950 2.181 3.979 1.00 0.00 C ATOM 624 OE1 GLU A 41 0.673 1.002 3.669 1.00 0.00 O ATOM 625 OE2 GLU A 41 0.276 2.923 4.725 1.00 0.00 O ATOM 0 H GLU A 41 4.745 3.711 3.807 1.00 0.00 H new ATOM 0 HA GLU A 41 3.721 1.517 5.370 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.883 1.840 2.356 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.872 0.715 3.241 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.583 3.590 4.018 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.030 3.185 2.405 1.00 0.00 H new ATOM 632 N PRO A 42 5.129 -0.503 4.648 1.00 0.00 N ATOM 633 CA PRO A 42 6.123 -1.558 4.548 1.00 0.00 C ATOM 634 C PRO A 42 6.359 -1.953 3.089 1.00 0.00 C ATOM 635 O PRO A 42 5.444 -2.423 2.414 1.00 0.00 O ATOM 636 CB PRO A 42 5.574 -2.698 5.391 1.00 0.00 C ATOM 637 CG PRO A 42 4.088 -2.419 5.551 1.00 0.00 C ATOM 638 CD PRO A 42 3.835 -0.983 5.124 1.00 0.00 C ATOM 0 HA PRO A 42 7.103 -1.248 4.911 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.741 -3.659 4.905 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.070 -2.741 6.361 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.503 -3.107 4.941 1.00 0.00 H new ATOM 0 HG3 PRO A 42 3.781 -2.569 6.586 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.080 -0.931 4.339 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.471 -0.381 5.957 1.00 0.00 H new ATOM 646 N ILE A 43 7.590 -1.747 2.645 1.00 0.00 N ATOM 647 CA ILE A 43 7.958 -2.076 1.278 1.00 0.00 C ATOM 648 C ILE A 43 7.419 -3.465 0.930 1.00 0.00 C ATOM 649 O ILE A 43 6.883 -3.673 -0.157 1.00 0.00 O ATOM 650 CB ILE A 43 9.468 -1.935 1.081 1.00 0.00 C ATOM 651 CG1 ILE A 43 10.236 -2.725 2.142 1.00 0.00 C ATOM 652 CG2 ILE A 43 9.882 -0.462 1.052 1.00 0.00 C ATOM 653 CD1 ILE A 43 11.726 -2.798 1.800 1.00 0.00 C ATOM 0 H ILE A 43 8.346 -1.356 3.208 1.00 0.00 H new ATOM 0 HA ILE A 43 7.502 -1.373 0.581 1.00 0.00 H new ATOM 0 HB ILE A 43 9.727 -2.362 0.112 1.00 0.00 H new ATOM 0 HG12 ILE A 43 10.106 -2.254 3.116 1.00 0.00 H new ATOM 0 HG13 ILE A 43 9.827 -3.732 2.217 1.00 0.00 H new ATOM 0 HG21 ILE A 43 10.960 -0.390 0.911 1.00 0.00 H new ATOM 0 HG22 ILE A 43 9.374 0.043 0.230 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.607 0.012 1.994 1.00 0.00 H new ATOM 0 HD11 ILE A 43 12.249 -3.365 2.570 1.00 0.00 H new ATOM 0 HD12 ILE A 43 11.854 -3.291 0.836 1.00 0.00 H new ATOM 0 HD13 ILE A 43 12.137 -1.790 1.749 1.00 0.00 H new ATOM 665 N ARG A 44 7.580 -4.381 1.874 1.00 0.00 N ATOM 666 CA ARG A 44 7.117 -5.745 1.681 1.00 0.00 C ATOM 667 C ARG A 44 6.512 -6.289 2.976 1.00 0.00 C ATOM 668 O ARG A 44 7.165 -6.287 4.019 1.00 0.00 O ATOM 669 CB ARG A 44 8.262 -6.658 1.238 1.00 0.00 C ATOM 670 CG ARG A 44 7.827 -7.562 0.082 1.00 0.00 C ATOM 671 CD ARG A 44 6.777 -8.574 0.544 1.00 0.00 C ATOM 672 NE ARG A 44 7.424 -9.658 1.317 1.00 0.00 N ATOM 673 CZ ARG A 44 8.230 -10.584 0.781 1.00 0.00 C ATOM 674 NH1 ARG A 44 8.493 -10.565 -0.533 1.00 0.00 N ATOM 675 NH2 ARG A 44 8.774 -11.531 1.559 1.00 0.00 N ATOM 0 H ARG A 44 8.025 -4.205 2.775 1.00 0.00 H new ATOM 0 HA ARG A 44 6.357 -5.729 0.900 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.115 -6.054 0.930 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.591 -7.269 2.079 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.421 -6.954 -0.727 1.00 0.00 H new ATOM 0 HG3 ARG A 44 8.693 -8.088 -0.319 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.026 -8.077 1.158 1.00 0.00 H new ATOM 0 HD3 ARG A 44 6.258 -8.991 -0.319 1.00 0.00 H new ATOM 0 HE ARG A 44 7.245 -9.703 2.320 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.079 -9.845 -1.126 1.00 0.00 H new ATOM 0 HH12 ARG A 44 9.107 -11.270 -0.940 1.00 0.00 H new ATOM 0 HH21 ARG A 44 8.574 -11.546 2.559 1.00 0.00 H new ATOM 0 HH22 ARG A 44 9.388 -12.236 1.151 1.00 0.00 H new ATOM 689 N LEU A 45 5.271 -6.741 2.869 1.00 0.00 N ATOM 690 CA LEU A 45 4.571 -7.286 4.019 1.00 0.00 C ATOM 691 C LEU A 45 4.961 -8.755 4.198 1.00 0.00 C ATOM 692 O LEU A 45 5.850 -9.253 3.510 1.00 0.00 O ATOM 693 CB LEU A 45 3.064 -7.062 3.885 1.00 0.00 C ATOM 694 CG LEU A 45 2.540 -5.711 4.377 1.00 0.00 C ATOM 695 CD1 LEU A 45 2.677 -4.641 3.291 1.00 0.00 C ATOM 696 CD2 LEU A 45 1.102 -5.832 4.884 1.00 0.00 C ATOM 0 H LEU A 45 4.732 -6.741 2.003 1.00 0.00 H new ATOM 0 HA LEU A 45 4.867 -6.763 4.928 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.792 -7.174 2.835 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.549 -7.851 4.434 1.00 0.00 H new ATOM 0 HG LEU A 45 3.153 -5.394 5.221 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.297 -3.691 3.667 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.727 -4.531 3.019 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.104 -4.939 2.413 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.754 -4.858 5.228 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.460 -6.182 4.076 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.066 -6.542 5.710 1.00 0.00 H new ATOM 708 N PHE A 46 4.275 -9.407 5.126 1.00 0.00 N ATOM 709 CA PHE A 46 4.538 -10.808 5.404 1.00 0.00 C ATOM 710 C PHE A 46 3.662 -11.714 4.536 1.00 0.00 C ATOM 711 O PHE A 46 2.659 -12.249 5.006 1.00 0.00 O ATOM 712 CB PHE A 46 4.194 -11.045 6.876 1.00 0.00 C ATOM 713 CG PHE A 46 4.948 -12.214 7.511 1.00 0.00 C ATOM 714 CD1 PHE A 46 6.188 -12.019 8.036 1.00 0.00 C ATOM 715 CD2 PHE A 46 4.379 -13.449 7.551 1.00 0.00 C ATOM 716 CE1 PHE A 46 6.888 -13.105 8.626 1.00 0.00 C ATOM 717 CE2 PHE A 46 5.079 -14.535 8.141 1.00 0.00 C ATOM 718 CZ PHE A 46 6.319 -14.340 8.666 1.00 0.00 C ATOM 0 H PHE A 46 3.538 -8.990 5.694 1.00 0.00 H new ATOM 0 HA PHE A 46 5.581 -11.040 5.187 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.410 -10.137 7.440 1.00 0.00 H new ATOM 0 HB3 PHE A 46 3.123 -11.227 6.963 1.00 0.00 H new ATOM 0 HD1 PHE A 46 6.640 -11.039 8.004 1.00 0.00 H new ATOM 0 HD2 PHE A 46 3.395 -13.604 7.134 1.00 0.00 H new ATOM 0 HE1 PHE A 46 7.872 -12.950 9.043 1.00 0.00 H new ATOM 0 HE2 PHE A 46 4.627 -15.515 8.173 1.00 0.00 H new ATOM 0 HZ PHE A 46 6.852 -15.166 9.114 1.00 0.00 H new ATOM 728 N GLY A 47 4.072 -11.857 3.284 1.00 0.00 N ATOM 729 CA GLY A 47 3.337 -12.688 2.346 1.00 0.00 C ATOM 730 C GLY A 47 2.855 -11.868 1.148 1.00 0.00 C ATOM 731 O GLY A 47 1.674 -11.894 0.807 1.00 0.00 O ATOM 0 H GLY A 47 4.904 -11.411 2.898 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.973 -13.503 2.001 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.482 -13.141 2.848 1.00 0.00 H new ATOM 735 N GLU A 48 3.795 -11.158 0.541 1.00 0.00 N ATOM 736 CA GLU A 48 3.482 -10.332 -0.613 1.00 0.00 C ATOM 737 C GLU A 48 4.593 -10.438 -1.659 1.00 0.00 C ATOM 738 O GLU A 48 5.697 -10.886 -1.354 1.00 0.00 O ATOM 739 CB GLU A 48 3.255 -8.877 -0.199 1.00 0.00 C ATOM 740 CG GLU A 48 1.775 -8.611 0.082 1.00 0.00 C ATOM 741 CD GLU A 48 1.455 -7.119 -0.032 1.00 0.00 C ATOM 742 OE1 GLU A 48 1.309 -6.656 -1.184 1.00 0.00 O ATOM 743 OE2 GLU A 48 1.363 -6.475 1.036 1.00 0.00 O ATOM 0 H GLU A 48 4.774 -11.138 0.827 1.00 0.00 H new ATOM 0 HA GLU A 48 2.556 -10.698 -1.057 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.844 -8.652 0.690 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.604 -8.212 -0.989 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.161 -9.173 -0.621 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.521 -8.966 1.081 1.00 0.00 H new ATOM 750 N THR A 49 4.262 -10.018 -2.872 1.00 0.00 N ATOM 751 CA THR A 49 5.218 -10.060 -3.965 1.00 0.00 C ATOM 752 C THR A 49 5.272 -8.707 -4.678 1.00 0.00 C ATOM 753 O THR A 49 4.739 -7.717 -4.180 1.00 0.00 O ATOM 754 CB THR A 49 4.832 -11.218 -4.887 1.00 0.00 C ATOM 755 OG1 THR A 49 3.412 -11.137 -4.970 1.00 0.00 O ATOM 756 CG2 THR A 49 5.090 -12.585 -4.249 1.00 0.00 C ATOM 0 H THR A 49 3.345 -9.647 -3.121 1.00 0.00 H new ATOM 0 HA THR A 49 6.229 -10.240 -3.600 1.00 0.00 H new ATOM 0 HB THR A 49 5.391 -11.141 -5.820 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.077 -11.852 -5.551 1.00 0.00 H new ATOM 0 HG21 THR A 49 4.799 -13.372 -4.945 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.150 -12.682 -4.013 1.00 0.00 H new ATOM 0 HG23 THR A 49 4.505 -12.676 -3.334 1.00 0.00 H new ATOM 764 N ASP A 50 5.921 -8.709 -5.834 1.00 0.00 N ATOM 765 CA ASP A 50 6.051 -7.495 -6.621 1.00 0.00 C ATOM 766 C ASP A 50 4.658 -6.950 -6.945 1.00 0.00 C ATOM 767 O ASP A 50 4.402 -5.758 -6.786 1.00 0.00 O ATOM 768 CB ASP A 50 6.770 -7.770 -7.943 1.00 0.00 C ATOM 769 CG ASP A 50 8.283 -7.540 -7.916 1.00 0.00 C ATOM 770 OD1 ASP A 50 8.859 -7.683 -6.817 1.00 0.00 O ATOM 771 OD2 ASP A 50 8.828 -7.225 -8.996 1.00 0.00 O ATOM 0 H ASP A 50 6.362 -9.532 -6.244 1.00 0.00 H new ATOM 0 HA ASP A 50 6.628 -6.776 -6.039 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.580 -8.803 -8.235 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.335 -7.135 -8.715 1.00 0.00 H new ATOM 776 N TYR A 51 3.796 -7.850 -7.394 1.00 0.00 N ATOM 777 CA TYR A 51 2.436 -7.475 -7.741 1.00 0.00 C ATOM 778 C TYR A 51 1.627 -7.122 -6.491 1.00 0.00 C ATOM 779 O TYR A 51 1.158 -5.995 -6.349 1.00 0.00 O ATOM 780 CB TYR A 51 1.815 -8.706 -8.405 1.00 0.00 C ATOM 781 CG TYR A 51 0.461 -8.441 -9.065 1.00 0.00 C ATOM 782 CD1 TYR A 51 0.338 -7.442 -10.010 1.00 0.00 C ATOM 783 CD2 TYR A 51 -0.638 -9.200 -8.716 1.00 0.00 C ATOM 784 CE1 TYR A 51 -0.937 -7.193 -10.632 1.00 0.00 C ATOM 785 CE2 TYR A 51 -1.913 -8.950 -9.338 1.00 0.00 C ATOM 786 CZ TYR A 51 -1.999 -7.959 -10.265 1.00 0.00 C ATOM 787 OH TYR A 51 -3.203 -7.723 -10.852 1.00 0.00 O ATOM 0 H TYR A 51 4.013 -8.838 -7.526 1.00 0.00 H new ATOM 0 HA TYR A 51 2.434 -6.602 -8.394 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.506 -9.088 -9.157 1.00 0.00 H new ATOM 0 HB3 TYR A 51 1.695 -9.489 -7.656 1.00 0.00 H new ATOM 0 HD1 TYR A 51 1.197 -6.848 -10.283 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -0.542 -9.981 -7.977 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.047 -6.415 -11.373 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -2.781 -9.536 -9.074 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.869 -8.346 -10.494 1.00 0.00 H new ATOM 797 N ASP A 52 1.490 -8.108 -5.617 1.00 0.00 N ATOM 798 CA ASP A 52 0.747 -7.917 -4.383 1.00 0.00 C ATOM 799 C ASP A 52 1.123 -6.566 -3.771 1.00 0.00 C ATOM 800 O ASP A 52 0.249 -5.774 -3.420 1.00 0.00 O ATOM 801 CB ASP A 52 1.081 -9.007 -3.363 1.00 0.00 C ATOM 802 CG ASP A 52 -0.121 -9.572 -2.604 1.00 0.00 C ATOM 803 OD1 ASP A 52 -1.177 -8.904 -2.635 1.00 0.00 O ATOM 804 OD2 ASP A 52 0.043 -10.659 -2.009 1.00 0.00 O ATOM 0 H ASP A 52 1.881 -9.042 -5.739 1.00 0.00 H new ATOM 0 HA ASP A 52 -0.316 -7.959 -4.620 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.583 -9.825 -3.879 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.790 -8.603 -2.641 1.00 0.00 H new ATOM 809 N ALA A 53 2.425 -6.344 -3.661 1.00 0.00 N ATOM 810 CA ALA A 53 2.927 -5.103 -3.097 1.00 0.00 C ATOM 811 C ALA A 53 2.524 -3.937 -4.001 1.00 0.00 C ATOM 812 O ALA A 53 2.016 -2.923 -3.524 1.00 0.00 O ATOM 813 CB ALA A 53 4.443 -5.202 -2.915 1.00 0.00 C ATOM 0 H ALA A 53 3.147 -7.003 -3.953 1.00 0.00 H new ATOM 0 HA ALA A 53 2.491 -4.924 -2.114 1.00 0.00 H new ATOM 0 HB1 ALA A 53 4.820 -4.271 -2.492 1.00 0.00 H new ATOM 0 HB2 ALA A 53 4.676 -6.027 -2.242 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.915 -5.379 -3.882 1.00 0.00 H new ATOM 819 N PHE A 54 2.765 -4.119 -5.291 1.00 0.00 N ATOM 820 CA PHE A 54 2.433 -3.094 -6.267 1.00 0.00 C ATOM 821 C PHE A 54 0.959 -2.695 -6.163 1.00 0.00 C ATOM 822 O PHE A 54 0.639 -1.514 -6.045 1.00 0.00 O ATOM 823 CB PHE A 54 2.690 -3.694 -7.650 1.00 0.00 C ATOM 824 CG PHE A 54 1.893 -3.029 -8.775 1.00 0.00 C ATOM 825 CD1 PHE A 54 1.997 -1.689 -8.981 1.00 0.00 C ATOM 826 CD2 PHE A 54 1.081 -3.778 -9.568 1.00 0.00 C ATOM 827 CE1 PHE A 54 1.258 -1.072 -10.025 1.00 0.00 C ATOM 828 CE2 PHE A 54 0.341 -3.161 -10.611 1.00 0.00 C ATOM 829 CZ PHE A 54 0.445 -1.821 -10.818 1.00 0.00 C ATOM 0 H PHE A 54 3.186 -4.961 -5.683 1.00 0.00 H new ATOM 0 HA PHE A 54 3.036 -2.203 -6.091 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.753 -3.616 -7.877 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.447 -4.756 -7.625 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.641 -1.094 -8.351 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.999 -4.842 -9.404 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.341 -0.008 -10.189 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.305 -3.756 -11.240 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.118 -1.352 -11.612 1.00 0.00 H new ATOM 839 N GLN A 55 0.101 -3.704 -6.211 1.00 0.00 N ATOM 840 CA GLN A 55 -1.331 -3.473 -6.124 1.00 0.00 C ATOM 841 C GLN A 55 -1.670 -2.721 -4.835 1.00 0.00 C ATOM 842 O GLN A 55 -2.538 -1.850 -4.831 1.00 0.00 O ATOM 843 CB GLN A 55 -2.104 -4.790 -6.209 1.00 0.00 C ATOM 844 CG GLN A 55 -1.913 -5.451 -7.576 1.00 0.00 C ATOM 845 CD GLN A 55 -3.002 -5.008 -8.556 1.00 0.00 C ATOM 846 OE1 GLN A 55 -4.150 -5.413 -8.473 1.00 0.00 O ATOM 847 NE2 GLN A 55 -2.580 -4.156 -9.486 1.00 0.00 N ATOM 0 H GLN A 55 0.370 -4.683 -6.309 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.632 -2.857 -6.971 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -1.765 -5.466 -5.424 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.164 -4.605 -6.035 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -0.932 -5.192 -7.975 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -1.937 -6.535 -7.466 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -1.605 -3.857 -9.499 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.231 -3.802 -10.186 1.00 0.00 H new ATOM 856 N ARG A 56 -0.967 -3.086 -3.773 1.00 0.00 N ATOM 857 CA ARG A 56 -1.182 -2.456 -2.481 1.00 0.00 C ATOM 858 C ARG A 56 -1.017 -0.939 -2.595 1.00 0.00 C ATOM 859 O ARG A 56 -1.943 -0.186 -2.301 1.00 0.00 O ATOM 860 CB ARG A 56 -0.201 -2.992 -1.436 1.00 0.00 C ATOM 861 CG ARG A 56 -0.739 -2.782 -0.020 1.00 0.00 C ATOM 862 CD ARG A 56 -0.107 -3.773 0.960 1.00 0.00 C ATOM 863 NE ARG A 56 1.362 -3.796 0.777 1.00 0.00 N ATOM 864 CZ ARG A 56 2.177 -2.789 1.118 1.00 0.00 C ATOM 865 NH1 ARG A 56 1.673 -1.673 1.660 1.00 0.00 N ATOM 866 NH2 ARG A 56 3.498 -2.898 0.916 1.00 0.00 N ATOM 0 H ARG A 56 -0.248 -3.810 -3.781 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.198 -2.691 -2.163 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -0.025 -4.054 -1.608 1.00 0.00 H new ATOM 0 HB3 ARG A 56 0.760 -2.488 -1.542 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -0.531 -1.762 0.304 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -1.822 -2.903 -0.017 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -0.350 -3.490 1.984 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -0.518 -4.770 0.799 1.00 0.00 H new ATOM 0 HE ARG A 56 1.780 -4.631 0.366 1.00 0.00 H new ATOM 0 HH11 ARG A 56 0.668 -1.589 1.813 1.00 0.00 H new ATOM 0 HH12 ARG A 56 2.294 -0.907 1.919 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.882 -3.748 0.503 1.00 0.00 H new ATOM 0 HH22 ARG A 56 4.119 -2.131 1.176 1.00 0.00 H new ATOM 880 N LEU A 57 0.171 -0.536 -3.024 1.00 0.00 N ATOM 881 CA LEU A 57 0.469 0.877 -3.181 1.00 0.00 C ATOM 882 C LEU A 57 -0.527 1.498 -4.162 1.00 0.00 C ATOM 883 O LEU A 57 -1.166 2.502 -3.851 1.00 0.00 O ATOM 884 CB LEU A 57 1.932 1.074 -3.583 1.00 0.00 C ATOM 885 CG LEU A 57 2.348 2.507 -3.920 1.00 0.00 C ATOM 886 CD1 LEU A 57 2.037 2.839 -5.380 1.00 0.00 C ATOM 887 CD2 LEU A 57 1.706 3.506 -2.955 1.00 0.00 C ATOM 0 H LEU A 57 0.937 -1.163 -3.267 1.00 0.00 H new ATOM 0 HA LEU A 57 0.350 1.399 -2.232 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.563 0.715 -2.770 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.138 0.444 -4.448 1.00 0.00 H new ATOM 0 HG LEU A 57 3.428 2.588 -3.795 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.342 3.863 -5.593 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.580 2.155 -6.032 1.00 0.00 H new ATOM 0 HD13 LEU A 57 0.966 2.735 -5.557 1.00 0.00 H new ATOM 0 HD21 LEU A 57 2.018 4.517 -3.217 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.621 3.432 -3.024 1.00 0.00 H new ATOM 0 HD23 LEU A 57 2.021 3.281 -1.936 1.00 0.00 H new ATOM 899 N ARG A 58 -0.628 0.876 -5.327 1.00 0.00 N ATOM 900 CA ARG A 58 -1.535 1.355 -6.356 1.00 0.00 C ATOM 901 C ARG A 58 -2.903 1.676 -5.749 1.00 0.00 C ATOM 902 O ARG A 58 -3.652 2.488 -6.291 1.00 0.00 O ATOM 903 CB ARG A 58 -1.708 0.317 -7.466 1.00 0.00 C ATOM 904 CG ARG A 58 -1.278 0.885 -8.820 1.00 0.00 C ATOM 905 CD ARG A 58 -2.478 1.445 -9.586 1.00 0.00 C ATOM 906 NE ARG A 58 -2.814 0.556 -10.720 1.00 0.00 N ATOM 907 CZ ARG A 58 -3.979 0.589 -11.381 1.00 0.00 C ATOM 908 NH1 ARG A 58 -4.926 1.468 -11.025 1.00 0.00 N ATOM 909 NH2 ARG A 58 -4.197 -0.256 -12.398 1.00 0.00 N ATOM 0 H ARG A 58 -0.096 0.044 -5.581 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.102 2.259 -6.785 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.117 -0.569 -7.235 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.750 0.001 -7.514 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.539 1.672 -8.670 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.798 0.104 -9.410 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.335 1.537 -8.919 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.251 2.446 -9.953 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.115 -0.125 -11.017 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.760 2.111 -10.251 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.813 1.494 -11.528 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -3.476 -0.925 -12.669 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.084 -0.231 -12.901 1.00 0.00 H new ATOM 923 N LYS A 59 -3.188 1.021 -4.633 1.00 0.00 N ATOM 924 CA LYS A 59 -4.453 1.225 -3.948 1.00 0.00 C ATOM 925 C LYS A 59 -4.283 2.318 -2.890 1.00 0.00 C ATOM 926 O LYS A 59 -5.200 3.102 -2.650 1.00 0.00 O ATOM 927 CB LYS A 59 -4.978 -0.097 -3.387 1.00 0.00 C ATOM 928 CG LYS A 59 -6.133 0.141 -2.411 1.00 0.00 C ATOM 929 CD LYS A 59 -7.357 0.702 -3.136 1.00 0.00 C ATOM 930 CE LYS A 59 -8.132 1.668 -2.238 1.00 0.00 C ATOM 931 NZ LYS A 59 -9.477 1.929 -2.796 1.00 0.00 N ATOM 0 H LYS A 59 -2.565 0.349 -4.186 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.214 1.572 -4.647 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.314 -0.735 -4.204 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.172 -0.627 -2.880 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -6.395 -0.795 -1.918 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -5.818 0.835 -1.632 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -7.042 1.217 -4.044 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -8.008 -0.116 -3.444 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -8.223 1.249 -1.236 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -7.583 2.605 -2.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -9.989 2.587 -2.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -9.384 2.349 -3.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -10.004 1.035 -2.864 1.00 0.00 H new ATOM 945 N ILE A 60 -3.104 2.334 -2.286 1.00 0.00 N ATOM 946 CA ILE A 60 -2.803 3.318 -1.259 1.00 0.00 C ATOM 947 C ILE A 60 -2.872 4.720 -1.867 1.00 0.00 C ATOM 948 O ILE A 60 -3.467 5.625 -1.283 1.00 0.00 O ATOM 949 CB ILE A 60 -1.463 3.002 -0.591 1.00 0.00 C ATOM 950 CG1 ILE A 60 -1.560 1.734 0.259 1.00 0.00 C ATOM 951 CG2 ILE A 60 -0.958 4.198 0.218 1.00 0.00 C ATOM 952 CD1 ILE A 60 -0.321 1.569 1.141 1.00 0.00 C ATOM 0 H ILE A 60 -2.346 1.682 -2.488 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.547 3.278 -0.463 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.728 2.810 -1.373 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.452 1.778 0.884 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.668 0.865 -0.390 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.004 3.947 0.682 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.825 5.054 -0.443 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.684 4.446 0.992 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -0.416 0.660 1.735 1.00 0.00 H new ATOM 0 HD12 ILE A 60 0.567 1.501 0.512 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -0.230 2.428 1.805 1.00 0.00 H new ATOM 964 N GLU A 61 -2.254 4.857 -3.031 1.00 0.00 N ATOM 965 CA GLU A 61 -2.238 6.134 -3.724 1.00 0.00 C ATOM 966 C GLU A 61 -3.663 6.660 -3.901 1.00 0.00 C ATOM 967 O GLU A 61 -3.917 7.850 -3.716 1.00 0.00 O ATOM 968 CB GLU A 61 -1.525 6.017 -5.073 1.00 0.00 C ATOM 969 CG GLU A 61 -0.051 5.653 -4.884 1.00 0.00 C ATOM 970 CD GLU A 61 0.746 6.847 -4.355 1.00 0.00 C ATOM 971 OE1 GLU A 61 0.667 7.913 -5.003 1.00 0.00 O ATOM 972 OE2 GLU A 61 1.415 6.668 -3.315 1.00 0.00 O ATOM 0 H GLU A 61 -1.761 4.105 -3.512 1.00 0.00 H new ATOM 0 HA GLU A 61 -1.681 6.848 -3.117 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -2.015 5.258 -5.683 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -1.604 6.960 -5.613 1.00 0.00 H new ATOM 0 HG2 GLU A 61 0.035 4.818 -4.189 1.00 0.00 H new ATOM 0 HG3 GLU A 61 0.370 5.322 -5.833 1.00 0.00 H new ATOM 979 N ILE A 62 -4.557 5.749 -4.257 1.00 0.00 N ATOM 980 CA ILE A 62 -5.950 6.106 -4.461 1.00 0.00 C ATOM 981 C ILE A 62 -6.515 6.697 -3.168 1.00 0.00 C ATOM 982 O ILE A 62 -7.060 7.800 -3.172 1.00 0.00 O ATOM 983 CB ILE A 62 -6.740 4.905 -4.984 1.00 0.00 C ATOM 984 CG1 ILE A 62 -6.115 4.355 -6.268 1.00 0.00 C ATOM 985 CG2 ILE A 62 -8.217 5.259 -5.171 1.00 0.00 C ATOM 986 CD1 ILE A 62 -6.622 2.942 -6.563 1.00 0.00 C ATOM 0 H ILE A 62 -4.343 4.763 -4.409 1.00 0.00 H new ATOM 0 HA ILE A 62 -6.037 6.875 -5.229 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.691 4.113 -4.237 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.354 5.013 -7.104 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.029 4.343 -6.172 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -8.756 4.388 -5.544 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -8.641 5.567 -4.215 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -8.308 6.075 -5.888 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -6.162 2.575 -7.481 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -6.360 2.282 -5.736 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.705 2.962 -6.683 1.00 0.00 H new ATOM 998 N LEU A 63 -6.366 5.938 -2.092 1.00 0.00 N ATOM 999 CA LEU A 63 -6.854 6.373 -0.795 1.00 0.00 C ATOM 1000 C LEU A 63 -6.410 7.815 -0.545 1.00 0.00 C ATOM 1001 O LEU A 63 -7.241 8.717 -0.451 1.00 0.00 O ATOM 1002 CB LEU A 63 -6.416 5.396 0.298 1.00 0.00 C ATOM 1003 CG LEU A 63 -7.217 4.096 0.397 1.00 0.00 C ATOM 1004 CD1 LEU A 63 -6.318 2.928 0.806 1.00 0.00 C ATOM 1005 CD2 LEU A 63 -8.411 4.259 1.339 1.00 0.00 C ATOM 0 H LEU A 63 -5.914 5.024 -2.092 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.944 6.367 -0.777 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -5.369 5.142 0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.472 5.908 1.259 1.00 0.00 H new ATOM 0 HG LEU A 63 -7.616 3.864 -0.590 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -6.912 2.016 0.869 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -5.531 2.797 0.064 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -5.870 3.137 1.777 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -8.964 3.321 1.392 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -8.056 4.527 2.334 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -9.066 5.045 0.964 1.00 0.00 H new