USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 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 29 GLN : amide:sc= -0.241 X(o=-0.24,f=-0.3) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 79:sc= 0.414 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HE2:sc= 0.0134 X(o=0.013,f=-0.39) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.0846 K(o=-0.085,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.334 -1.165 5.142 1.00 1.00 N ATOM 351 CA PRO A 26 40.073 -2.009 4.153 1.00 1.00 C ATOM 352 C PRO A 26 40.629 -1.184 2.994 1.00 1.00 C ATOM 353 O PRO A 26 41.783 -1.352 2.597 1.00 1.00 O ATOM 354 CB PRO A 26 39.010 -2.992 3.646 1.00 1.00 C ATOM 355 CG PRO A 26 37.971 -3.045 4.715 1.00 1.00 C ATOM 356 CD PRO A 26 37.977 -1.677 5.398 1.00 1.00 C ATOM 0 HA PRO A 26 40.938 -2.496 4.603 1.00 1.00 H new ATOM 0 HB2 PRO A 26 38.584 -2.655 2.701 1.00 1.00 H new ATOM 0 HB3 PRO A 26 39.440 -3.978 3.468 1.00 1.00 H new ATOM 0 HG2 PRO A 26 36.990 -3.262 4.292 1.00 1.00 H new ATOM 0 HG3 PRO A 26 38.192 -3.837 5.431 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.215 -1.018 4.981 1.00 1.00 H new ATOM 0 HD3 PRO A 26 37.776 -1.762 6.466 1.00 1.00 H new ATOM 364 N VAL A 27 39.820 -0.264 2.486 1.00 1.00 N ATOM 365 CA VAL A 27 40.247 0.613 1.404 1.00 1.00 C ATOM 366 C VAL A 27 41.338 1.556 1.901 1.00 1.00 C ATOM 367 O VAL A 27 42.326 1.807 1.212 1.00 1.00 O ATOM 368 CB VAL A 27 39.055 1.421 0.890 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.543 2.455 -0.121 1.00 1.00 C ATOM 370 CG2 VAL A 27 38.051 0.487 0.211 1.00 1.00 C ATOM 0 H VAL A 27 38.864 -0.106 2.806 1.00 1.00 H new ATOM 0 HA VAL A 27 40.644 0.007 0.590 1.00 1.00 H new ATOM 0 HB VAL A 27 38.572 1.923 1.728 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.695 3.032 -0.489 1.00 1.00 H new ATOM 0 HG12 VAL A 27 40.257 3.124 0.359 1.00 1.00 H new ATOM 0 HG13 VAL A 27 40.026 1.948 -0.956 1.00 1.00 H new ATOM 0 HG21 VAL A 27 37.203 1.067 -0.154 1.00 1.00 H new ATOM 0 HG22 VAL A 27 38.532 -0.018 -0.627 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.701 -0.255 0.929 1.00 1.00 H new ATOM 380 N LEU A 28 41.133 2.088 3.094 1.00 1.00 N ATOM 381 CA LEU A 28 42.085 3.022 3.673 1.00 1.00 C ATOM 382 C LEU A 28 43.449 2.364 3.885 1.00 1.00 C ATOM 383 O LEU A 28 44.483 2.976 3.624 1.00 1.00 O ATOM 384 CB LEU A 28 41.556 3.534 5.012 1.00 1.00 C ATOM 385 CG LEU A 28 40.344 4.446 4.780 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.686 4.770 6.124 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.782 5.754 4.100 1.00 1.00 C ATOM 0 H LEU A 28 40.321 1.891 3.678 1.00 1.00 H new ATOM 0 HA LEU A 28 42.208 3.853 2.978 1.00 1.00 H new ATOM 0 HB2 LEU A 28 41.274 2.694 5.647 1.00 1.00 H new ATOM 0 HB3 LEU A 28 42.339 4.081 5.537 1.00 1.00 H new ATOM 0 HG LEU A 28 39.634 3.931 4.134 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.825 5.418 5.961 1.00 1.00 H new ATOM 0 HD12 LEU A 28 39.360 3.846 6.601 1.00 1.00 H new ATOM 0 HD13 LEU A 28 40.404 5.277 6.768 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.912 6.391 3.942 1.00 1.00 H new ATOM 0 HD22 LEU A 28 41.500 6.272 4.736 1.00 1.00 H new ATOM 0 HD23 LEU A 28 41.245 5.527 3.140 1.00 1.00 H new ATOM 399 N GLN A 29 43.446 1.120 4.362 1.00 1.00 N ATOM 400 CA GLN A 29 44.698 0.403 4.603 1.00 1.00 C ATOM 401 C GLN A 29 45.448 0.166 3.294 1.00 1.00 C ATOM 402 O GLN A 29 46.661 0.367 3.226 1.00 1.00 O ATOM 403 CB GLN A 29 44.409 -0.942 5.283 1.00 1.00 C ATOM 404 CG GLN A 29 43.852 -0.720 6.699 1.00 1.00 C ATOM 405 CD GLN A 29 44.887 -0.031 7.583 1.00 1.00 C ATOM 406 OE1 GLN A 29 46.027 -0.487 7.679 1.00 1.00 O ATOM 407 NE2 GLN A 29 44.555 1.048 8.242 1.00 1.00 N ATOM 0 H GLN A 29 42.602 0.593 4.587 1.00 1.00 H new ATOM 0 HA GLN A 29 45.322 1.014 5.256 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.693 -1.510 4.689 1.00 1.00 H new ATOM 0 HB3 GLN A 29 45.323 -1.534 5.334 1.00 1.00 H new ATOM 0 HG2 GLN A 29 42.948 -0.113 6.649 1.00 1.00 H new ATOM 0 HG3 GLN A 29 43.570 -1.677 7.139 1.00 1.00 H new ATOM 0 HE21 GLN A 29 43.610 1.424 8.161 1.00 1.00 H new ATOM 0 HE22 GLN A 29 45.241 1.514 8.837 1.00 1.00 H new ATOM 416 N GLU A 30 44.730 -0.228 2.248 1.00 1.00 N ATOM 417 CA GLU A 30 45.372 -0.454 0.954 1.00 1.00 C ATOM 418 C GLU A 30 45.941 0.866 0.439 1.00 1.00 C ATOM 419 O GLU A 30 47.052 0.901 -0.106 1.00 1.00 O ATOM 420 CB GLU A 30 44.354 -1.009 -0.057 1.00 1.00 C ATOM 421 CG GLU A 30 43.938 -2.418 0.364 1.00 1.00 C ATOM 422 CD GLU A 30 42.869 -2.940 -0.583 1.00 1.00 C ATOM 423 OE1 GLU A 30 42.516 -2.214 -1.497 1.00 1.00 O ATOM 424 OE2 GLU A 30 42.419 -4.056 -0.385 1.00 1.00 O ATOM 0 H GLU A 30 43.724 -0.395 2.266 1.00 1.00 H new ATOM 0 HA GLU A 30 46.176 -1.180 1.075 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.480 -0.359 -0.105 1.00 1.00 H new ATOM 0 HB3 GLU A 30 44.791 -1.030 -1.056 1.00 1.00 H new ATOM 0 HG2 GLU A 30 44.803 -3.082 0.353 1.00 1.00 H new ATOM 0 HG3 GLU A 30 43.558 -2.406 1.386 1.00 1.00 H new ATOM 431 N ILE A 31 45.204 1.962 0.623 1.00 1.00 N ATOM 432 CA ILE A 31 45.718 3.254 0.159 1.00 1.00 C ATOM 433 C ILE A 31 46.977 3.640 0.940 1.00 1.00 C ATOM 434 O ILE A 31 47.971 4.076 0.355 1.00 1.00 O ATOM 435 CB ILE A 31 44.653 4.339 0.328 1.00 1.00 C ATOM 436 CG1 ILE A 31 43.505 4.090 -0.653 1.00 1.00 C ATOM 437 CG2 ILE A 31 45.279 5.707 0.046 1.00 1.00 C ATOM 438 CD1 ILE A 31 42.324 4.984 -0.280 1.00 1.00 C ATOM 0 H ILE A 31 44.288 1.987 1.070 1.00 1.00 H new ATOM 0 HA ILE A 31 45.971 3.164 -0.897 1.00 1.00 H new ATOM 0 HB ILE A 31 44.266 4.315 1.347 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.829 4.301 -1.672 1.00 1.00 H new ATOM 0 HG13 ILE A 31 43.207 3.042 -0.624 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.524 6.484 0.165 1.00 1.00 H new ATOM 0 HG22 ILE A 31 46.096 5.884 0.745 1.00 1.00 H new ATOM 0 HG23 ILE A 31 45.664 5.728 -0.974 1.00 1.00 H new ATOM 0 HD11 ILE A 31 41.503 4.811 -0.976 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.997 4.751 0.733 1.00 1.00 H new ATOM 0 HD13 ILE A 31 42.629 6.029 -0.331 1.00 1.00 H new ATOM 450 N TYR A 32 46.947 3.474 2.256 1.00 1.00 N ATOM 451 CA TYR A 32 48.109 3.831 3.069 1.00 1.00 C ATOM 452 C TYR A 32 49.341 3.026 2.622 1.00 1.00 C ATOM 453 O TYR A 32 50.424 3.590 2.427 1.00 1.00 O ATOM 454 CB TYR A 32 47.810 3.572 4.549 1.00 1.00 C ATOM 455 CG TYR A 32 49.040 3.877 5.366 1.00 1.00 C ATOM 456 CD1 TYR A 32 49.372 5.204 5.659 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.848 2.837 5.823 1.00 1.00 C ATOM 458 CE1 TYR A 32 50.515 5.488 6.412 1.00 1.00 C ATOM 459 CE2 TYR A 32 50.994 3.117 6.574 1.00 1.00 C ATOM 460 CZ TYR A 32 51.329 4.445 6.870 1.00 1.00 C ATOM 461 OH TYR A 32 52.463 4.724 7.604 1.00 1.00 O ATOM 0 H TYR A 32 46.152 3.103 2.777 1.00 1.00 H new ATOM 0 HA TYR A 32 48.323 4.891 2.934 1.00 1.00 H new ATOM 0 HB2 TYR A 32 46.977 4.194 4.878 1.00 1.00 H new ATOM 0 HB3 TYR A 32 47.510 2.534 4.695 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.745 6.009 5.304 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.589 1.813 5.597 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.770 6.512 6.641 1.00 1.00 H new ATOM 0 HE2 TYR A 32 51.620 2.310 6.926 1.00 1.00 H new ATOM 0 HH TYR A 32 52.912 3.886 7.843 1.00 1.00 H new ATOM 471 N LEU A 33 49.173 1.717 2.430 1.00 1.00 N ATOM 472 CA LEU A 33 50.291 0.881 1.982 1.00 1.00 C ATOM 473 C LEU A 33 50.776 1.333 0.598 1.00 1.00 C ATOM 474 O LEU A 33 51.983 1.384 0.325 1.00 1.00 O ATOM 475 CB LEU A 33 49.890 -0.601 1.904 1.00 1.00 C ATOM 476 CG LEU A 33 50.042 -1.312 3.263 1.00 1.00 C ATOM 477 CD1 LEU A 33 48.926 -0.893 4.223 1.00 1.00 C ATOM 478 CD2 LEU A 33 49.970 -2.817 3.029 1.00 1.00 C ATOM 0 H LEU A 33 48.294 1.220 2.573 1.00 1.00 H new ATOM 0 HA LEU A 33 51.091 0.993 2.714 1.00 1.00 H new ATOM 0 HB2 LEU A 33 48.856 -0.680 1.567 1.00 1.00 H new ATOM 0 HB3 LEU A 33 50.507 -1.105 1.160 1.00 1.00 H new ATOM 0 HG LEU A 33 50.998 -1.037 3.709 1.00 1.00 H new ATOM 0 HD11 LEU A 33 49.053 -1.407 5.176 1.00 1.00 H new ATOM 0 HD12 LEU A 33 48.969 0.184 4.383 1.00 1.00 H new ATOM 0 HD13 LEU A 33 47.959 -1.157 3.795 1.00 1.00 H new ATOM 0 HD21 LEU A 33 50.076 -3.339 3.980 1.00 1.00 H new ATOM 0 HD22 LEU A 33 49.009 -3.070 2.581 1.00 1.00 H new ATOM 0 HD23 LEU A 33 50.774 -3.120 2.358 1.00 1.00 H new ATOM 490 N SER A 34 49.831 1.664 -0.274 1.00 1.00 N ATOM 491 CA SER A 34 50.187 2.122 -1.619 1.00 1.00 C ATOM 492 C SER A 34 50.896 3.480 -1.552 1.00 1.00 C ATOM 493 O SER A 34 51.838 3.759 -2.300 1.00 1.00 O ATOM 494 CB SER A 34 48.952 2.231 -2.508 1.00 1.00 C ATOM 495 OG SER A 34 48.412 0.932 -2.737 1.00 1.00 O ATOM 0 H SER A 34 48.830 1.627 -0.083 1.00 1.00 H new ATOM 0 HA SER A 34 50.862 1.385 -2.053 1.00 1.00 H new ATOM 0 HB2 SER A 34 48.205 2.868 -2.034 1.00 1.00 H new ATOM 0 HB3 SER A 34 49.214 2.699 -3.457 1.00 1.00 H new ATOM 0 HG SER A 34 47.892 0.651 -1.955 1.00 1.00 H new ATOM 501 N GLY A 35 50.432 4.331 -0.651 1.00 1.00 N ATOM 502 CA GLY A 35 51.036 5.654 -0.499 1.00 1.00 C ATOM 503 C GLY A 35 52.477 5.542 -0.026 1.00 1.00 C ATOM 504 O GLY A 35 53.331 6.300 -0.478 1.00 1.00 O ATOM 0 H GLY A 35 49.653 4.139 -0.022 1.00 1.00 H new ATOM 0 HA2 GLY A 35 51.002 6.185 -1.450 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.459 6.242 0.215 1.00 1.00 H new ATOM 508 N LEU A 36 52.761 4.600 0.871 1.00 1.00 N ATOM 509 CA LEU A 36 54.114 4.431 1.381 1.00 1.00 C ATOM 510 C LEU A 36 55.063 4.076 0.240 1.00 1.00 C ATOM 511 O LEU A 36 56.172 4.605 0.163 1.00 1.00 O ATOM 512 CB LEU A 36 54.132 3.319 2.445 1.00 1.00 C ATOM 513 CG LEU A 36 55.559 3.099 2.976 1.00 1.00 C ATOM 514 CD1 LEU A 36 56.115 4.400 3.555 1.00 1.00 C ATOM 515 CD2 LEU A 36 55.532 2.034 4.079 1.00 1.00 C ATOM 0 H LEU A 36 52.077 3.949 1.255 1.00 1.00 H new ATOM 0 HA LEU A 36 54.444 5.366 1.834 1.00 1.00 H new ATOM 0 HB2 LEU A 36 53.469 3.586 3.268 1.00 1.00 H new ATOM 0 HB3 LEU A 36 53.751 2.392 2.016 1.00 1.00 H new ATOM 0 HG LEU A 36 56.195 2.772 2.153 1.00 1.00 H new ATOM 0 HD11 LEU A 36 57.125 4.230 3.927 1.00 1.00 H new ATOM 0 HD12 LEU A 36 56.138 5.164 2.778 1.00 1.00 H new ATOM 0 HD13 LEU A 36 55.478 4.735 4.374 1.00 1.00 H new ATOM 0 HD21 LEU A 36 56.542 1.876 4.457 1.00 1.00 H new ATOM 0 HD22 LEU A 36 54.888 2.369 4.892 1.00 1.00 H new ATOM 0 HD23 LEU A 36 55.146 1.099 3.673 1.00 1.00 H new ATOM 527 N ARG A 37 54.628 3.193 -0.652 1.00 1.00 N ATOM 528 CA ARG A 37 55.471 2.809 -1.780 1.00 1.00 C ATOM 529 C ARG A 37 55.721 4.016 -2.690 1.00 1.00 C ATOM 530 O ARG A 37 56.838 4.241 -3.155 1.00 1.00 O ATOM 531 CB ARG A 37 54.786 1.697 -2.588 1.00 1.00 C ATOM 532 CG ARG A 37 54.679 0.391 -1.775 1.00 1.00 C ATOM 533 CD ARG A 37 56.052 -0.275 -1.591 1.00 1.00 C ATOM 534 NE ARG A 37 55.891 -1.554 -0.903 1.00 1.00 N ATOM 535 CZ ARG A 37 56.032 -1.664 0.418 1.00 1.00 C ATOM 536 NH1 ARG A 37 56.281 -0.611 1.149 1.00 1.00 N ATOM 537 NH2 ARG A 37 55.900 -2.830 0.986 1.00 1.00 N ATOM 0 H ARG A 37 53.716 2.737 -0.620 1.00 1.00 H new ATOM 0 HA ARG A 37 56.424 2.447 -1.395 1.00 1.00 H new ATOM 0 HB2 ARG A 37 53.790 2.024 -2.886 1.00 1.00 H new ATOM 0 HB3 ARG A 37 55.348 1.512 -3.503 1.00 1.00 H new ATOM 0 HG2 ARG A 37 54.244 0.604 -0.799 1.00 1.00 H new ATOM 0 HG3 ARG A 37 54.004 -0.299 -2.281 1.00 1.00 H new ATOM 0 HD2 ARG A 37 56.525 -0.430 -2.561 1.00 1.00 H new ATOM 0 HD3 ARG A 37 56.709 0.378 -1.017 1.00 1.00 H new ATOM 0 HE ARG A 37 55.664 -2.386 -1.449 1.00 1.00 H new ATOM 0 HH11 ARG A 37 56.369 0.305 0.710 1.00 1.00 H new ATOM 0 HH12 ARG A 37 56.387 -0.705 2.159 1.00 1.00 H new ATOM 0 HH21 ARG A 37 55.690 -3.652 0.420 1.00 1.00 H new ATOM 0 HH22 ARG A 37 56.007 -2.920 1.996 1.00 1.00 H new ATOM 551 N SER A 38 54.671 4.804 -2.911 1.00 1.00 N ATOM 552 CA SER A 38 54.764 6.011 -3.732 1.00 1.00 C ATOM 553 C SER A 38 55.550 7.113 -3.018 1.00 1.00 C ATOM 554 O SER A 38 56.299 7.861 -3.645 1.00 1.00 O ATOM 555 CB SER A 38 53.362 6.522 -4.066 1.00 1.00 C ATOM 556 OG SER A 38 53.463 7.671 -4.897 1.00 1.00 O ATOM 0 H SER A 38 53.741 4.628 -2.531 1.00 1.00 H new ATOM 0 HA SER A 38 55.293 5.751 -4.649 1.00 1.00 H new ATOM 0 HB2 SER A 38 52.790 5.744 -4.571 1.00 1.00 H new ATOM 0 HB3 SER A 38 52.825 6.768 -3.150 1.00 1.00 H new ATOM 0 HG SER A 38 52.565 7.998 -5.113 1.00 1.00 H new ATOM 562 N TRP A 39 55.350 7.215 -1.708 1.00 1.00 N ATOM 563 CA TRP A 39 56.005 8.239 -0.897 1.00 1.00 C ATOM 564 C TRP A 39 57.526 8.152 -0.975 1.00 1.00 C ATOM 565 O TRP A 39 58.204 9.175 -0.960 1.00 1.00 O ATOM 566 CB TRP A 39 55.565 8.100 0.564 1.00 1.00 C ATOM 567 CG TRP A 39 54.158 8.595 0.747 1.00 1.00 C ATOM 568 CD1 TRP A 39 53.283 8.896 -0.247 1.00 1.00 C ATOM 569 CD2 TRP A 39 53.457 8.868 1.998 1.00 1.00 C ATOM 570 NE1 TRP A 39 52.094 9.321 0.317 1.00 1.00 N ATOM 571 CE2 TRP A 39 52.152 9.325 1.696 1.00 1.00 C ATOM 572 CE3 TRP A 39 53.824 8.759 3.351 1.00 1.00 C ATOM 573 CZ2 TRP A 39 51.244 9.664 2.703 1.00 1.00 C ATOM 574 CZ3 TRP A 39 52.915 9.101 4.366 1.00 1.00 C ATOM 575 CH2 TRP A 39 51.627 9.553 4.043 1.00 1.00 C ATOM 0 H TRP A 39 54.734 6.596 -1.180 1.00 1.00 H new ATOM 0 HA TRP A 39 55.706 9.209 -1.294 1.00 1.00 H new ATOM 0 HB2 TRP A 39 55.631 7.056 0.871 1.00 1.00 H new ATOM 0 HB3 TRP A 39 56.240 8.664 1.207 1.00 1.00 H new ATOM 0 HD1 TRP A 39 53.483 8.816 -1.305 1.00 1.00 H new ATOM 0 HE1 TRP A 39 51.273 9.598 -0.221 1.00 1.00 H new ATOM 0 HE3 TRP A 39 54.812 8.410 3.612 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 50.253 10.009 2.448 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 53.210 9.015 5.401 1.00 1.00 H new ATOM 0 HH2 TRP A 39 50.933 9.815 4.828 1.00 1.00 H new ATOM 586 N LYS A 40 58.073 6.953 -1.049 1.00 1.00 N ATOM 587 CA LYS A 40 59.525 6.828 -1.106 1.00 1.00 C ATOM 588 C LYS A 40 60.067 7.683 -2.249 1.00 1.00 C ATOM 589 O LYS A 40 61.101 8.330 -2.088 1.00 1.00 O ATOM 590 CB LYS A 40 59.923 5.365 -1.319 1.00 1.00 C ATOM 591 CG LYS A 40 61.446 5.239 -1.254 1.00 1.00 C ATOM 592 CD LYS A 40 61.853 3.773 -1.404 1.00 1.00 C ATOM 593 CE LYS A 40 63.377 3.657 -1.322 1.00 1.00 C ATOM 594 NZ LYS A 40 63.773 2.227 -1.461 1.00 1.00 N ATOM 0 H LYS A 40 57.556 6.074 -1.071 1.00 1.00 H new ATOM 0 HA LYS A 40 59.948 7.173 -0.162 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.462 4.736 -0.557 1.00 1.00 H new ATOM 0 HB3 LYS A 40 59.559 5.014 -2.285 1.00 1.00 H new ATOM 0 HG2 LYS A 40 61.903 5.835 -2.044 1.00 1.00 H new ATOM 0 HG3 LYS A 40 61.812 5.632 -0.306 1.00 1.00 H new ATOM 0 HD2 LYS A 40 61.389 3.173 -0.621 1.00 1.00 H new ATOM 0 HD3 LYS A 40 61.498 3.381 -2.357 1.00 1.00 H new ATOM 0 HE2 LYS A 40 63.841 4.252 -2.109 1.00 1.00 H new ATOM 0 HE3 LYS A 40 63.732 4.053 -0.371 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 64.808 2.147 -1.405 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 63.341 1.671 -0.695 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 63.446 1.864 -2.379 1.00 1.00 H new ATOM 608 N ARG A 41 59.403 7.700 -3.394 1.00 1.00 N ATOM 609 CA ARG A 41 59.906 8.503 -4.504 1.00 1.00 C ATOM 610 C ARG A 41 59.973 9.990 -4.132 1.00 1.00 C ATOM 611 O ARG A 41 60.954 10.686 -4.397 1.00 1.00 O ATOM 612 CB ARG A 41 59.000 8.322 -5.725 1.00 1.00 C ATOM 613 CG ARG A 41 59.577 9.088 -6.917 1.00 1.00 C ATOM 614 CD ARG A 41 58.690 8.857 -8.139 1.00 1.00 C ATOM 615 NE ARG A 41 57.374 9.444 -7.919 1.00 1.00 N ATOM 616 CZ ARG A 41 56.397 9.290 -8.806 1.00 1.00 C ATOM 617 NH1 ARG A 41 56.607 8.599 -9.893 1.00 1.00 N ATOM 618 NH2 ARG A 41 55.229 9.831 -8.591 1.00 1.00 N ATOM 0 H ARG A 41 58.542 7.186 -3.580 1.00 1.00 H new ATOM 0 HA ARG A 41 60.915 8.163 -4.736 1.00 1.00 H new ATOM 0 HB2 ARG A 41 58.911 7.264 -5.970 1.00 1.00 H new ATOM 0 HB3 ARG A 41 57.996 8.683 -5.501 1.00 1.00 H new ATOM 0 HG2 ARG A 41 59.632 10.152 -6.689 1.00 1.00 H new ATOM 0 HG3 ARG A 41 60.594 8.753 -7.122 1.00 1.00 H new ATOM 0 HD2 ARG A 41 59.151 9.299 -9.022 1.00 1.00 H new ATOM 0 HD3 ARG A 41 58.593 7.788 -8.331 1.00 1.00 H new ATOM 0 HE ARG A 41 57.200 9.982 -7.070 1.00 1.00 H new ATOM 0 HH11 ARG A 41 57.521 8.178 -10.061 1.00 1.00 H new ATOM 0 HH12 ARG A 41 55.858 8.480 -10.575 1.00 1.00 H new ATOM 0 HH21 ARG A 41 55.066 10.372 -7.742 1.00 1.00 H new ATOM 0 HH22 ARG A 41 54.479 9.713 -9.272 1.00 1.00 H new ATOM 632 N HIS A 42 58.894 10.429 -3.488 1.00 1.00 N ATOM 633 CA HIS A 42 58.759 11.814 -3.021 1.00 1.00 C ATOM 634 C HIS A 42 59.663 12.075 -1.814 1.00 1.00 C ATOM 635 O HIS A 42 60.224 13.159 -1.660 1.00 1.00 O ATOM 636 CB HIS A 42 57.304 12.094 -2.640 1.00 1.00 C ATOM 637 CG HIS A 42 56.442 12.032 -3.870 1.00 1.00 C ATOM 638 ND1 HIS A 42 56.452 13.032 -4.832 1.00 1.00 N ATOM 639 CD2 HIS A 42 55.541 11.097 -4.313 1.00 1.00 C ATOM 640 CE1 HIS A 42 55.583 12.678 -5.795 1.00 1.00 C ATOM 641 NE2 HIS A 42 54.998 11.507 -5.528 1.00 1.00 N ATOM 0 H HIS A 42 58.089 9.840 -3.274 1.00 1.00 H new ATOM 0 HA HIS A 42 59.061 12.478 -3.831 1.00 1.00 H new ATOM 0 HB2 HIS A 42 56.962 11.364 -1.906 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.222 13.076 -2.174 1.00 1.00 H new ATOM 0 HD1 HIS A 42 57.016 13.882 -4.812 1.00 1.00 H new ATOM 0 HD2 HIS A 42 55.291 10.182 -3.797 1.00 1.00 H new ATOM 0 HE1 HIS A 42 55.382 13.268 -6.677 1.00 1.00 H new ATOM 649 N LEU A 43 59.797 11.055 -0.976 1.00 1.00 N ATOM 650 CA LEU A 43 60.629 11.095 0.229 1.00 1.00 C ATOM 651 C LEU A 43 62.094 10.794 -0.064 1.00 1.00 C ATOM 652 O LEU A 43 62.924 10.822 0.844 1.00 1.00 O ATOM 653 CB LEU A 43 60.088 10.153 1.309 1.00 1.00 C ATOM 654 CG LEU A 43 59.014 10.878 2.135 1.00 1.00 C ATOM 655 CD1 LEU A 43 57.877 11.385 1.240 1.00 1.00 C ATOM 656 CD2 LEU A 43 58.443 9.911 3.173 1.00 1.00 C ATOM 0 H LEU A 43 59.325 10.161 -1.113 1.00 1.00 H new ATOM 0 HA LEU A 43 60.580 12.117 0.606 1.00 1.00 H new ATOM 0 HB2 LEU A 43 59.666 9.260 0.848 1.00 1.00 H new ATOM 0 HB3 LEU A 43 60.899 9.824 1.958 1.00 1.00 H new ATOM 0 HG LEU A 43 59.475 11.735 2.625 1.00 1.00 H new ATOM 0 HD11 LEU A 43 57.132 11.894 1.852 1.00 1.00 H new ATOM 0 HD12 LEU A 43 58.277 12.081 0.502 1.00 1.00 H new ATOM 0 HD13 LEU A 43 57.413 10.542 0.729 1.00 1.00 H new ATOM 0 HD21 LEU A 43 57.680 10.419 3.763 1.00 1.00 H new ATOM 0 HD22 LEU A 43 57.999 9.054 2.666 1.00 1.00 H new ATOM 0 HD23 LEU A 43 59.242 9.570 3.831 1.00 1.00 H new ATOM 668 N SER A 44 62.411 10.441 -1.305 1.00 1.00 N ATOM 669 CA SER A 44 63.780 10.068 -1.651 1.00 1.00 C ATOM 670 C SER A 44 64.773 11.175 -1.307 1.00 1.00 C ATOM 671 O SER A 44 65.836 10.886 -0.763 1.00 1.00 O ATOM 672 CB SER A 44 63.867 9.756 -3.145 1.00 1.00 C ATOM 673 OG SER A 44 65.233 9.729 -3.539 1.00 1.00 O ATOM 0 H SER A 44 61.749 10.405 -2.080 1.00 1.00 H new ATOM 0 HA SER A 44 64.041 9.186 -1.066 1.00 1.00 H new ATOM 0 HB2 SER A 44 63.396 8.796 -3.356 1.00 1.00 H new ATOM 0 HB3 SER A 44 63.326 10.509 -3.718 1.00 1.00 H new ATOM 0 HG SER A 44 65.293 9.528 -4.496 1.00 1.00 H new ATOM 679 N ARG A 45 64.468 12.429 -1.628 1.00 1.00 N ATOM 680 CA ARG A 45 65.424 13.491 -1.328 1.00 1.00 C ATOM 681 C ARG A 45 65.691 13.555 0.173 1.00 1.00 C ATOM 682 O ARG A 45 66.844 13.582 0.607 1.00 1.00 O ATOM 683 CB ARG A 45 64.875 14.836 -1.814 1.00 1.00 C ATOM 684 CG ARG A 45 65.917 15.935 -1.591 1.00 1.00 C ATOM 685 CD ARG A 45 65.350 17.274 -2.064 1.00 1.00 C ATOM 686 NE ARG A 45 66.380 18.304 -2.015 1.00 1.00 N ATOM 687 CZ ARG A 45 66.065 19.593 -2.071 1.00 1.00 C ATOM 688 NH1 ARG A 45 64.815 19.956 -2.166 1.00 1.00 N ATOM 689 NH2 ARG A 45 67.007 20.494 -2.026 1.00 1.00 N ATOM 0 H ARG A 45 63.603 12.728 -2.078 1.00 1.00 H new ATOM 0 HA ARG A 45 66.360 13.276 -1.843 1.00 1.00 H new ATOM 0 HB2 ARG A 45 64.620 14.774 -2.872 1.00 1.00 H new ATOM 0 HB3 ARG A 45 63.957 15.079 -1.279 1.00 1.00 H new ATOM 0 HG2 ARG A 45 66.182 15.992 -0.535 1.00 1.00 H new ATOM 0 HG3 ARG A 45 66.831 15.701 -2.137 1.00 1.00 H new ATOM 0 HD2 ARG A 45 64.971 17.177 -3.081 1.00 1.00 H new ATOM 0 HD3 ARG A 45 64.507 17.562 -1.436 1.00 1.00 H new ATOM 0 HE ARG A 45 67.359 18.030 -1.936 1.00 1.00 H new ATOM 0 HH11 ARG A 45 64.080 19.250 -2.197 1.00 1.00 H new ATOM 0 HH12 ARG A 45 64.573 20.946 -2.209 1.00 1.00 H new ATOM 0 HH21 ARG A 45 67.983 20.208 -1.948 1.00 1.00 H new ATOM 0 HH22 ARG A 45 66.768 21.485 -2.069 1.00 1.00 H new ATOM 703 N PHE A 46 64.623 13.565 0.963 1.00 1.00 N ATOM 704 CA PHE A 46 64.738 13.609 2.417 1.00 1.00 C ATOM 705 C PHE A 46 65.459 12.374 2.946 1.00 1.00 C ATOM 706 O PHE A 46 66.328 12.467 3.812 1.00 1.00 O ATOM 707 CB PHE A 46 63.345 13.695 3.045 1.00 1.00 C ATOM 708 CG PHE A 46 63.473 13.754 4.548 1.00 1.00 C ATOM 709 CD1 PHE A 46 63.909 14.931 5.166 1.00 1.00 C ATOM 710 CD2 PHE A 46 63.158 12.631 5.322 1.00 1.00 C ATOM 711 CE1 PHE A 46 64.030 14.987 6.560 1.00 1.00 C ATOM 712 CE2 PHE A 46 63.278 12.687 6.716 1.00 1.00 C ATOM 713 CZ PHE A 46 63.714 13.865 7.335 1.00 1.00 C ATOM 0 H PHE A 46 63.663 13.543 0.619 1.00 1.00 H new ATOM 0 HA PHE A 46 65.319 14.491 2.686 1.00 1.00 H new ATOM 0 HB2 PHE A 46 62.823 14.579 2.679 1.00 1.00 H new ATOM 0 HB3 PHE A 46 62.749 12.830 2.754 1.00 1.00 H new ATOM 0 HD1 PHE A 46 64.152 15.797 4.568 1.00 1.00 H new ATOM 0 HD2 PHE A 46 62.823 11.722 4.844 1.00 1.00 H new ATOM 0 HE1 PHE A 46 64.367 15.895 7.037 1.00 1.00 H new ATOM 0 HE2 PHE A 46 63.034 11.821 7.314 1.00 1.00 H new ATOM 0 HZ PHE A 46 63.806 13.908 8.410 1.00 1.00 H new ATOM 723 N TRP A 47 65.072 11.216 2.422 1.00 1.00 N ATOM 724 CA TRP A 47 65.660 9.947 2.843 1.00 1.00 C ATOM 725 C TRP A 47 67.153 9.886 2.540 1.00 1.00 C ATOM 726 O TRP A 47 67.941 9.400 3.352 1.00 1.00 O ATOM 727 CB TRP A 47 64.952 8.787 2.139 1.00 1.00 C ATOM 728 CG TRP A 47 65.730 7.528 2.347 1.00 1.00 C ATOM 729 CD1 TRP A 47 66.464 6.903 1.397 1.00 1.00 C ATOM 730 CD2 TRP A 47 65.863 6.729 3.558 1.00 1.00 C ATOM 731 NE1 TRP A 47 67.040 5.772 1.949 1.00 1.00 N ATOM 732 CE2 TRP A 47 66.698 5.622 3.278 1.00 1.00 C ATOM 733 CE3 TRP A 47 65.345 6.855 4.860 1.00 1.00 C ATOM 734 CZ2 TRP A 47 67.009 4.674 4.255 1.00 1.00 C ATOM 735 CZ3 TRP A 47 65.655 5.904 5.845 1.00 1.00 C ATOM 736 CH2 TRP A 47 66.485 4.815 5.543 1.00 1.00 C ATOM 0 H TRP A 47 64.353 11.129 1.704 1.00 1.00 H new ATOM 0 HA TRP A 47 65.530 9.866 3.922 1.00 1.00 H new ATOM 0 HB2 TRP A 47 63.942 8.672 2.531 1.00 1.00 H new ATOM 0 HB3 TRP A 47 64.858 8.997 1.074 1.00 1.00 H new ATOM 0 HD1 TRP A 47 66.581 7.233 0.375 1.00 1.00 H new ATOM 0 HE1 TRP A 47 67.643 5.128 1.437 1.00 1.00 H new ATOM 0 HE3 TRP A 47 64.704 7.690 5.103 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 67.650 3.838 4.017 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 65.252 6.012 6.841 1.00 1.00 H new ATOM 0 HH2 TRP A 47 66.719 4.086 6.305 1.00 1.00 H new ATOM 747 N ASN A 48 67.537 10.384 1.368 1.00 1.00 N ATOM 748 CA ASN A 48 68.940 10.383 0.973 1.00 1.00 C ATOM 749 C ASN A 48 69.763 11.242 1.929 1.00 1.00 C ATOM 750 O ASN A 48 70.873 10.872 2.308 1.00 1.00 O ATOM 751 CB ASN A 48 69.081 10.924 -0.452 1.00 1.00 C ATOM 752 CG ASN A 48 68.645 9.865 -1.459 1.00 1.00 C ATOM 753 OD1 ASN A 48 68.565 8.683 -1.126 1.00 1.00 O ATOM 754 ND2 ASN A 48 68.353 10.223 -2.678 1.00 1.00 N ATOM 0 H ASN A 48 66.902 10.790 0.681 1.00 1.00 H new ATOM 0 HA ASN A 48 69.310 9.358 1.010 1.00 1.00 H new ATOM 0 HB2 ASN A 48 68.474 11.822 -0.570 1.00 1.00 H new ATOM 0 HB3 ASN A 48 70.115 11.212 -0.640 1.00 1.00 H new ATOM 0 HD21 ASN A 48 68.057 9.523 -3.358 1.00 1.00 H new ATOM 0 HD22 ASN A 48 68.420 11.203 -2.952 1.00 1.00 H new