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 X(o=0,f=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -16:sc= 0.174 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HE2:sc= 0.2 K(o=0.2,f=-0.83) USER MOD Single : A 44 SER OG : rot -113:sc= 1.26 USER MOD Single : A 48 ASN : amide:sc= -2.11! C(o=-2.1!,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.492 -1.168 5.177 1.00 1.00 N ATOM 351 CA PRO A 26 40.196 -2.002 4.156 1.00 1.00 C ATOM 352 C PRO A 26 40.715 -1.169 2.986 1.00 1.00 C ATOM 353 O PRO A 26 41.865 -1.312 2.575 1.00 1.00 O ATOM 354 CB PRO A 26 39.120 -2.983 3.679 1.00 1.00 C ATOM 355 CG PRO A 26 38.108 -3.035 4.777 1.00 1.00 C ATOM 356 CD PRO A 26 38.137 -1.669 5.463 1.00 1.00 C ATOM 0 HA PRO A 26 41.076 -2.491 4.573 1.00 1.00 H new ATOM 0 HB2 PRO A 26 38.669 -2.646 2.746 1.00 1.00 H new ATOM 0 HB3 PRO A 26 39.545 -3.969 3.490 1.00 1.00 H new ATOM 0 HG2 PRO A 26 37.116 -3.248 4.379 1.00 1.00 H new ATOM 0 HG3 PRO A 26 38.345 -3.829 5.485 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.371 -1.004 5.065 1.00 1.00 H new ATOM 0 HD3 PRO A 26 37.959 -1.755 6.535 1.00 1.00 H new ATOM 364 N VAL A 27 39.874 -0.271 2.484 1.00 1.00 N ATOM 365 CA VAL A 27 40.264 0.619 1.390 1.00 1.00 C ATOM 366 C VAL A 27 41.331 1.597 1.868 1.00 1.00 C ATOM 367 O VAL A 27 42.307 1.863 1.167 1.00 1.00 O ATOM 368 CB VAL A 27 39.043 1.394 0.891 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.471 2.469 -0.111 1.00 1.00 C ATOM 370 CG2 VAL A 27 38.081 0.428 0.204 1.00 1.00 C ATOM 0 H VAL A 27 38.918 -0.138 2.815 1.00 1.00 H new ATOM 0 HA VAL A 27 40.669 0.020 0.574 1.00 1.00 H new ATOM 0 HB VAL A 27 38.554 1.871 1.741 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.593 3.013 -0.458 1.00 1.00 H new ATOM 0 HG12 VAL A 27 40.160 3.162 0.371 1.00 1.00 H new ATOM 0 HG13 VAL A 27 39.966 1.998 -0.961 1.00 1.00 H new ATOM 0 HG21 VAL A 27 37.209 0.976 -0.153 1.00 1.00 H new ATOM 0 HG22 VAL A 27 38.582 -0.046 -0.640 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.764 -0.336 0.914 1.00 1.00 H new ATOM 380 N LEU A 28 41.127 2.135 3.062 1.00 1.00 N ATOM 381 CA LEU A 28 42.071 3.097 3.623 1.00 1.00 C ATOM 382 C LEU A 28 43.434 2.459 3.837 1.00 1.00 C ATOM 383 O LEU A 28 44.465 3.072 3.564 1.00 1.00 O ATOM 384 CB LEU A 28 41.555 3.633 4.956 1.00 1.00 C ATOM 385 CG LEU A 28 40.344 4.540 4.712 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.694 4.885 6.049 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.777 5.838 4.018 1.00 1.00 C ATOM 0 H LEU A 28 40.326 1.926 3.657 1.00 1.00 H new ATOM 0 HA LEU A 28 42.170 3.918 2.913 1.00 1.00 H new ATOM 0 HB2 LEU A 28 41.277 2.806 5.609 1.00 1.00 H new ATOM 0 HB3 LEU A 28 42.342 4.190 5.465 1.00 1.00 H new ATOM 0 HG LEU A 28 39.635 4.013 4.073 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.832 5.530 5.879 1.00 1.00 H new ATOM 0 HD12 LEU A 28 39.370 3.969 6.543 1.00 1.00 H new ATOM 0 HD13 LEU A 28 40.415 5.402 6.681 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.905 6.470 3.852 1.00 1.00 H new ATOM 0 HD22 LEU A 28 41.493 6.366 4.648 1.00 1.00 H new ATOM 0 HD23 LEU A 28 41.241 5.601 3.060 1.00 1.00 H new ATOM 399 N GLN A 29 43.435 1.228 4.331 1.00 1.00 N ATOM 400 CA GLN A 29 44.688 0.529 4.584 1.00 1.00 C ATOM 401 C GLN A 29 45.446 0.310 3.276 1.00 1.00 C ATOM 402 O GLN A 29 46.664 0.479 3.227 1.00 1.00 O ATOM 403 CB GLN A 29 44.408 -0.817 5.267 1.00 1.00 C ATOM 404 CG GLN A 29 45.726 -1.521 5.608 1.00 1.00 C ATOM 405 CD GLN A 29 45.441 -2.857 6.292 1.00 1.00 C ATOM 406 OE1 GLN A 29 44.820 -3.739 5.701 1.00 1.00 O ATOM 407 NE2 GLN A 29 45.860 -3.058 7.513 1.00 1.00 N ATOM 0 H GLN A 29 42.594 0.698 4.562 1.00 1.00 H new ATOM 0 HA GLN A 29 45.305 1.139 5.244 1.00 1.00 H new ATOM 0 HB2 GLN A 29 43.826 -0.658 6.175 1.00 1.00 H new ATOM 0 HB3 GLN A 29 43.809 -1.448 4.611 1.00 1.00 H new ATOM 0 HG2 GLN A 29 46.307 -1.684 4.700 1.00 1.00 H new ATOM 0 HG3 GLN A 29 46.327 -0.889 6.262 1.00 1.00 H new ATOM 0 HE21 GLN A 29 46.375 -2.326 8.002 1.00 1.00 H new ATOM 0 HE22 GLN A 29 45.672 -3.947 7.977 1.00 1.00 H new ATOM 416 N GLU A 30 44.725 -0.050 2.213 1.00 1.00 N ATOM 417 CA GLU A 30 45.363 -0.264 0.913 1.00 1.00 C ATOM 418 C GLU A 30 45.904 1.054 0.365 1.00 1.00 C ATOM 419 O GLU A 30 47.016 1.095 -0.162 1.00 1.00 O ATOM 420 CB GLU A 30 44.360 -0.856 -0.084 1.00 1.00 C ATOM 421 CG GLU A 30 44.005 -2.283 0.342 1.00 1.00 C ATOM 422 CD GLU A 30 42.938 -2.869 -0.583 1.00 1.00 C ATOM 423 OE1 GLU A 30 42.544 -2.186 -1.515 1.00 1.00 O ATOM 424 OE2 GLU A 30 42.535 -3.997 -0.345 1.00 1.00 O ATOM 0 H GLU A 30 43.716 -0.198 2.224 1.00 1.00 H new ATOM 0 HA GLU A 30 46.188 -0.963 1.049 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.461 -0.241 -0.121 1.00 1.00 H new ATOM 0 HB3 GLU A 30 44.786 -0.859 -1.087 1.00 1.00 H new ATOM 0 HG2 GLU A 30 44.898 -2.908 0.319 1.00 1.00 H new ATOM 0 HG3 GLU A 30 43.643 -2.282 1.370 1.00 1.00 H new ATOM 431 N ILE A 31 45.144 2.134 0.511 1.00 1.00 N ATOM 432 CA ILE A 31 45.610 3.433 0.039 1.00 1.00 C ATOM 433 C ILE A 31 46.838 3.853 0.831 1.00 1.00 C ATOM 434 O ILE A 31 47.813 4.339 0.261 1.00 1.00 O ATOM 435 CB ILE A 31 44.520 4.485 0.225 1.00 1.00 C ATOM 436 CG1 ILE A 31 43.363 4.186 -0.726 1.00 1.00 C ATOM 437 CG2 ILE A 31 45.087 5.873 -0.084 1.00 1.00 C ATOM 438 CD1 ILE A 31 42.158 5.043 -0.344 1.00 1.00 C ATOM 0 H ILE A 31 44.220 2.138 0.944 1.00 1.00 H new ATOM 0 HA ILE A 31 45.858 3.351 -1.019 1.00 1.00 H new ATOM 0 HB ILE A 31 44.164 4.461 1.255 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.660 4.394 -1.754 1.00 1.00 H new ATOM 0 HG13 ILE A 31 43.102 3.129 -0.677 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.307 6.623 0.049 1.00 1.00 H new ATOM 0 HG22 ILE A 31 45.915 6.087 0.592 1.00 1.00 H new ATOM 0 HG23 ILE A 31 45.443 5.899 -1.114 1.00 1.00 H new ATOM 0 HD11 ILE A 31 41.331 4.831 -1.022 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.857 4.813 0.678 1.00 1.00 H new ATOM 0 HD13 ILE A 31 42.424 6.098 -0.415 1.00 1.00 H new ATOM 450 N TYR A 32 46.793 3.657 2.142 1.00 1.00 N ATOM 451 CA TYR A 32 47.918 4.028 2.987 1.00 1.00 C ATOM 452 C TYR A 32 49.166 3.241 2.594 1.00 1.00 C ATOM 453 O TYR A 32 50.240 3.815 2.423 1.00 1.00 O ATOM 454 CB TYR A 32 47.580 3.753 4.449 1.00 1.00 C ATOM 455 CG TYR A 32 48.786 4.044 5.307 1.00 1.00 C ATOM 456 CD1 TYR A 32 49.109 5.365 5.633 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.585 2.990 5.773 1.00 1.00 C ATOM 458 CE1 TYR A 32 50.229 5.634 6.428 1.00 1.00 C ATOM 459 CE2 TYR A 32 50.705 3.260 6.569 1.00 1.00 C ATOM 460 CZ TYR A 32 51.027 4.580 6.896 1.00 1.00 C ATOM 461 OH TYR A 32 52.132 4.846 7.677 1.00 1.00 O ATOM 0 H TYR A 32 46.000 3.249 2.638 1.00 1.00 H new ATOM 0 HA TYR A 32 48.116 5.091 2.853 1.00 1.00 H new ATOM 0 HB2 TYR A 32 46.740 4.373 4.762 1.00 1.00 H new ATOM 0 HB3 TYR A 32 47.274 2.714 4.573 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.495 6.177 5.272 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.337 1.970 5.518 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.479 6.654 6.681 1.00 1.00 H new ATOM 0 HE2 TYR A 32 51.320 2.449 6.930 1.00 1.00 H new ATOM 0 HH TYR A 32 52.573 4.004 7.917 1.00 1.00 H new ATOM 471 N LEU A 33 49.017 1.928 2.442 1.00 1.00 N ATOM 472 CA LEU A 33 50.145 1.084 2.062 1.00 1.00 C ATOM 473 C LEU A 33 50.656 1.483 0.681 1.00 1.00 C ATOM 474 O LEU A 33 51.862 1.584 0.456 1.00 1.00 O ATOM 475 CB LEU A 33 49.710 -0.385 2.046 1.00 1.00 C ATOM 476 CG LEU A 33 50.874 -1.291 1.620 1.00 1.00 C ATOM 477 CD1 LEU A 33 52.064 -1.104 2.567 1.00 1.00 C ATOM 478 CD2 LEU A 33 50.418 -2.750 1.664 1.00 1.00 C ATOM 0 H LEU A 33 48.137 1.430 2.574 1.00 1.00 H new ATOM 0 HA LEU A 33 50.946 1.216 2.789 1.00 1.00 H new ATOM 0 HB2 LEU A 33 49.359 -0.676 3.036 1.00 1.00 H new ATOM 0 HB3 LEU A 33 48.872 -0.514 1.360 1.00 1.00 H new ATOM 0 HG LEU A 33 51.180 -1.026 0.608 1.00 1.00 H new ATOM 0 HD11 LEU A 33 52.883 -1.752 2.254 1.00 1.00 H new ATOM 0 HD12 LEU A 33 52.392 -0.065 2.538 1.00 1.00 H new ATOM 0 HD13 LEU A 33 51.765 -1.362 3.583 1.00 1.00 H new ATOM 0 HD21 LEU A 33 51.241 -3.398 1.362 1.00 1.00 H new ATOM 0 HD22 LEU A 33 50.109 -3.004 2.678 1.00 1.00 H new ATOM 0 HD23 LEU A 33 49.578 -2.889 0.983 1.00 1.00 H new ATOM 490 N SER A 34 49.719 1.723 -0.229 1.00 1.00 N ATOM 491 CA SER A 34 50.060 2.128 -1.586 1.00 1.00 C ATOM 492 C SER A 34 50.778 3.472 -1.579 1.00 1.00 C ATOM 493 O SER A 34 51.761 3.668 -2.297 1.00 1.00 O ATOM 494 CB SER A 34 48.790 2.233 -2.429 1.00 1.00 C ATOM 495 OG SER A 34 49.136 2.594 -3.761 1.00 1.00 O ATOM 0 H SER A 34 48.718 1.644 -0.051 1.00 1.00 H new ATOM 0 HA SER A 34 50.723 1.377 -2.015 1.00 1.00 H new ATOM 0 HB2 SER A 34 48.258 1.282 -2.425 1.00 1.00 H new ATOM 0 HB3 SER A 34 48.117 2.977 -2.002 1.00 1.00 H new ATOM 0 HG SER A 34 48.323 2.660 -4.304 1.00 1.00 H new ATOM 501 N GLY A 35 50.279 4.402 -0.772 1.00 1.00 N ATOM 502 CA GLY A 35 50.877 5.727 -0.688 1.00 1.00 C ATOM 503 C GLY A 35 52.300 5.667 -0.140 1.00 1.00 C ATOM 504 O GLY A 35 53.170 6.405 -0.593 1.00 1.00 O ATOM 0 H GLY A 35 49.467 4.263 -0.171 1.00 1.00 H new ATOM 0 HA2 GLY A 35 50.886 6.186 -1.677 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.266 6.363 -0.047 1.00 1.00 H new ATOM 508 N LEU A 36 52.547 4.799 0.829 1.00 1.00 N ATOM 509 CA LEU A 36 53.876 4.683 1.413 1.00 1.00 C ATOM 510 C LEU A 36 54.886 4.249 0.354 1.00 1.00 C ATOM 511 O LEU A 36 55.995 4.787 0.284 1.00 1.00 O ATOM 512 CB LEU A 36 53.838 3.670 2.562 1.00 1.00 C ATOM 513 CG LEU A 36 55.229 3.515 3.189 1.00 1.00 C ATOM 514 CD1 LEU A 36 55.717 4.871 3.707 1.00 1.00 C ATOM 515 CD2 LEU A 36 55.149 2.524 4.355 1.00 1.00 C ATOM 0 H LEU A 36 51.851 4.168 1.226 1.00 1.00 H new ATOM 0 HA LEU A 36 54.185 5.654 1.800 1.00 1.00 H new ATOM 0 HB2 LEU A 36 53.126 3.997 3.319 1.00 1.00 H new ATOM 0 HB3 LEU A 36 53.490 2.705 2.193 1.00 1.00 H new ATOM 0 HG LEU A 36 55.926 3.145 2.437 1.00 1.00 H new ATOM 0 HD11 LEU A 36 56.706 4.756 4.152 1.00 1.00 H new ATOM 0 HD12 LEU A 36 55.771 5.578 2.880 1.00 1.00 H new ATOM 0 HD13 LEU A 36 55.022 5.245 4.459 1.00 1.00 H new ATOM 0 HD21 LEU A 36 56.136 2.410 4.804 1.00 1.00 H new ATOM 0 HD22 LEU A 36 54.450 2.898 5.103 1.00 1.00 H new ATOM 0 HD23 LEU A 36 54.804 1.557 3.988 1.00 1.00 H new ATOM 527 N ARG A 37 54.496 3.296 -0.481 1.00 1.00 N ATOM 528 CA ARG A 37 55.378 2.824 -1.539 1.00 1.00 C ATOM 529 C ARG A 37 55.703 3.965 -2.510 1.00 1.00 C ATOM 530 O ARG A 37 56.856 4.148 -2.906 1.00 1.00 O ATOM 531 CB ARG A 37 54.694 1.677 -2.289 1.00 1.00 C ATOM 532 CG ARG A 37 55.634 1.118 -3.354 1.00 1.00 C ATOM 533 CD ARG A 37 54.935 -0.015 -4.103 1.00 1.00 C ATOM 534 NE ARG A 37 55.871 -0.666 -5.006 1.00 1.00 N ATOM 535 CZ ARG A 37 55.442 -1.456 -5.979 1.00 1.00 C ATOM 536 NH1 ARG A 37 54.164 -1.674 -6.119 1.00 1.00 N ATOM 537 NH2 ARG A 37 56.297 -2.018 -6.788 1.00 1.00 N ATOM 0 H ARG A 37 53.585 2.839 -0.448 1.00 1.00 H new ATOM 0 HA ARG A 37 56.310 2.470 -1.099 1.00 1.00 H new ATOM 0 HB2 ARG A 37 54.414 0.889 -1.589 1.00 1.00 H new ATOM 0 HB3 ARG A 37 53.774 2.032 -2.754 1.00 1.00 H new ATOM 0 HG2 ARG A 37 55.922 1.906 -4.050 1.00 1.00 H new ATOM 0 HG3 ARG A 37 56.550 0.752 -2.890 1.00 1.00 H new ATOM 0 HD2 ARG A 37 54.537 -0.740 -3.393 1.00 1.00 H new ATOM 0 HD3 ARG A 37 54.088 0.378 -4.665 1.00 1.00 H new ATOM 0 HE ARG A 37 56.872 -0.512 -4.888 1.00 1.00 H new ATOM 0 HH11 ARG A 37 53.499 -1.237 -5.481 1.00 1.00 H new ATOM 0 HH12 ARG A 37 53.829 -2.282 -6.867 1.00 1.00 H new ATOM 0 HH21 ARG A 37 57.296 -1.849 -6.672 1.00 1.00 H new ATOM 0 HH22 ARG A 37 55.966 -2.626 -7.537 1.00 1.00 H new ATOM 551 N SER A 38 54.681 4.740 -2.865 1.00 1.00 N ATOM 552 CA SER A 38 54.843 5.888 -3.761 1.00 1.00 C ATOM 553 C SER A 38 55.593 7.034 -3.077 1.00 1.00 C ATOM 554 O SER A 38 56.349 7.771 -3.716 1.00 1.00 O ATOM 555 CB SER A 38 53.472 6.378 -4.225 1.00 1.00 C ATOM 556 OG SER A 38 52.694 6.727 -3.089 1.00 1.00 O ATOM 0 H SER A 38 53.724 4.594 -2.544 1.00 1.00 H new ATOM 0 HA SER A 38 55.432 5.563 -4.619 1.00 1.00 H new ATOM 0 HB2 SER A 38 53.584 7.240 -4.883 1.00 1.00 H new ATOM 0 HB3 SER A 38 52.970 5.600 -4.800 1.00 1.00 H new ATOM 0 HG SER A 38 53.096 6.337 -2.285 1.00 1.00 H new ATOM 562 N TRP A 39 55.363 7.177 -1.775 1.00 1.00 N ATOM 563 CA TRP A 39 55.995 8.233 -0.983 1.00 1.00 C ATOM 564 C TRP A 39 57.518 8.128 -0.999 1.00 1.00 C ATOM 565 O TRP A 39 58.209 9.141 -0.942 1.00 1.00 O ATOM 566 CB TRP A 39 55.502 8.181 0.466 1.00 1.00 C ATOM 567 CG TRP A 39 54.073 8.644 0.574 1.00 1.00 C ATOM 568 CD1 TRP A 39 53.254 8.982 -0.456 1.00 1.00 C ATOM 569 CD2 TRP A 39 53.289 8.847 1.789 1.00 1.00 C ATOM 570 NE1 TRP A 39 52.026 9.362 0.053 1.00 1.00 N ATOM 571 CE2 TRP A 39 52.001 9.304 1.429 1.00 1.00 C ATOM 572 CE3 TRP A 39 53.571 8.683 3.156 1.00 1.00 C ATOM 573 CZ2 TRP A 39 51.026 9.580 2.386 1.00 1.00 C ATOM 574 CZ3 TRP A 39 52.591 8.963 4.124 1.00 1.00 C ATOM 575 CH2 TRP A 39 51.323 9.415 3.739 1.00 1.00 C ATOM 0 H TRP A 39 54.740 6.571 -1.241 1.00 1.00 H new ATOM 0 HA TRP A 39 55.714 9.183 -1.438 1.00 1.00 H new ATOM 0 HB2 TRP A 39 55.586 7.162 0.845 1.00 1.00 H new ATOM 0 HB3 TRP A 39 56.138 8.807 1.092 1.00 1.00 H new ATOM 0 HD1 TRP A 39 53.519 8.958 -1.503 1.00 1.00 H new ATOM 0 HE1 TRP A 39 51.234 9.651 -0.521 1.00 1.00 H new ATOM 0 HE3 TRP A 39 54.547 8.340 3.465 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 50.047 9.919 2.082 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 52.818 8.829 5.171 1.00 1.00 H new ATOM 0 HH2 TRP A 39 50.577 9.635 4.488 1.00 1.00 H new ATOM 586 N LYS A 40 58.048 6.914 -1.056 1.00 1.00 N ATOM 587 CA LYS A 40 59.498 6.748 -1.051 1.00 1.00 C ATOM 588 C LYS A 40 60.119 7.526 -2.210 1.00 1.00 C ATOM 589 O LYS A 40 61.175 8.131 -2.030 1.00 1.00 O ATOM 590 CB LYS A 40 59.858 5.264 -1.184 1.00 1.00 C ATOM 591 CG LYS A 40 59.440 4.518 0.083 1.00 1.00 C ATOM 592 CD LYS A 40 59.828 3.042 -0.038 1.00 1.00 C ATOM 593 CE LYS A 40 59.422 2.312 1.245 1.00 1.00 C ATOM 594 NZ LYS A 40 59.781 0.868 1.143 1.00 1.00 N ATOM 0 H LYS A 40 57.512 6.047 -1.105 1.00 1.00 H new ATOM 0 HA LYS A 40 59.889 7.131 -0.109 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.358 4.835 -2.052 1.00 1.00 H new ATOM 0 HB3 LYS A 40 60.930 5.153 -1.346 1.00 1.00 H new ATOM 0 HG2 LYS A 40 59.923 4.961 0.954 1.00 1.00 H new ATOM 0 HG3 LYS A 40 58.364 4.610 0.233 1.00 1.00 H new ATOM 0 HD2 LYS A 40 59.334 2.592 -0.899 1.00 1.00 H new ATOM 0 HD3 LYS A 40 60.902 2.947 -0.201 1.00 1.00 H new ATOM 0 HE2 LYS A 40 59.923 2.760 2.103 1.00 1.00 H new ATOM 0 HE3 LYS A 40 58.350 2.418 1.410 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 59.503 0.378 2.017 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 59.284 0.443 0.335 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 60.808 0.774 1.006 1.00 1.00 H new ATOM 608 N ARG A 41 59.510 7.530 -3.386 1.00 1.00 N ATOM 609 CA ARG A 41 60.112 8.277 -4.491 1.00 1.00 C ATOM 610 C ARG A 41 60.156 9.781 -4.186 1.00 1.00 C ATOM 611 O ARG A 41 61.140 10.472 -4.451 1.00 1.00 O ATOM 612 CB ARG A 41 59.341 8.056 -5.794 1.00 1.00 C ATOM 613 CG ARG A 41 59.559 6.630 -6.297 1.00 1.00 C ATOM 614 CD ARG A 41 58.850 6.457 -7.640 1.00 1.00 C ATOM 615 NE ARG A 41 57.403 6.583 -7.488 1.00 1.00 N ATOM 616 CZ ARG A 41 56.650 5.550 -7.120 1.00 1.00 C ATOM 617 NH1 ARG A 41 57.197 4.389 -6.882 1.00 1.00 N ATOM 618 NH2 ARG A 41 55.357 5.696 -7.005 1.00 1.00 N ATOM 0 H ARG A 41 58.637 7.048 -3.601 1.00 1.00 H new ATOM 0 HA ARG A 41 61.130 7.904 -4.608 1.00 1.00 H new ATOM 0 HB2 ARG A 41 58.278 8.234 -5.631 1.00 1.00 H new ATOM 0 HB3 ARG A 41 59.672 8.770 -6.548 1.00 1.00 H new ATOM 0 HG2 ARG A 41 60.625 6.429 -6.406 1.00 1.00 H new ATOM 0 HG3 ARG A 41 59.172 5.913 -5.573 1.00 1.00 H new ATOM 0 HD2 ARG A 41 59.212 7.205 -8.345 1.00 1.00 H new ATOM 0 HD3 ARG A 41 59.092 5.480 -8.060 1.00 1.00 H new ATOM 0 HE ARG A 41 56.960 7.484 -7.668 1.00 1.00 H new ATOM 0 HH11 ARG A 41 58.206 4.271 -6.978 1.00 1.00 H new ATOM 0 HH12 ARG A 41 56.616 3.600 -6.600 1.00 1.00 H new ATOM 0 HH21 ARG A 41 54.927 6.601 -7.197 1.00 1.00 H new ATOM 0 HH22 ARG A 41 54.778 4.905 -6.723 1.00 1.00 H new ATOM 632 N HIS A 42 59.047 10.247 -3.612 1.00 1.00 N ATOM 633 CA HIS A 42 58.893 11.655 -3.229 1.00 1.00 C ATOM 634 C HIS A 42 59.749 11.987 -2.003 1.00 1.00 C ATOM 635 O HIS A 42 60.293 13.084 -1.886 1.00 1.00 O ATOM 636 CB HIS A 42 57.423 11.961 -2.932 1.00 1.00 C ATOM 637 CG HIS A 42 56.637 11.936 -4.213 1.00 1.00 C ATOM 638 ND1 HIS A 42 56.134 10.761 -4.753 1.00 1.00 N ATOM 639 CD2 HIS A 42 56.246 12.937 -5.066 1.00 1.00 C ATOM 640 CE1 HIS A 42 55.474 11.083 -5.880 1.00 1.00 C ATOM 641 NE2 HIS A 42 55.511 12.398 -6.116 1.00 1.00 N ATOM 0 H HIS A 42 58.235 9.667 -3.400 1.00 1.00 H new ATOM 0 HA HIS A 42 59.230 12.272 -4.062 1.00 1.00 H new ATOM 0 HB2 HIS A 42 57.022 11.228 -2.232 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.333 12.938 -2.456 1.00 1.00 H new ATOM 0 HD1 HIS A 42 56.245 9.824 -4.366 1.00 1.00 H new ATOM 0 HD2 HIS A 42 56.475 13.985 -4.941 1.00 1.00 H new ATOM 0 HE1 HIS A 42 54.975 10.367 -6.516 1.00 1.00 H new ATOM 649 N LEU A 43 59.868 11.016 -1.107 1.00 1.00 N ATOM 650 CA LEU A 43 60.656 11.147 0.116 1.00 1.00 C ATOM 651 C LEU A 43 62.133 10.865 -0.145 1.00 1.00 C ATOM 652 O LEU A 43 62.957 10.994 0.760 1.00 1.00 O ATOM 653 CB LEU A 43 60.134 10.208 1.215 1.00 1.00 C ATOM 654 CG LEU A 43 58.960 10.841 2.001 1.00 1.00 C ATOM 655 CD1 LEU A 43 59.519 11.777 3.074 1.00 1.00 C ATOM 656 CD2 LEU A 43 58.011 11.644 1.095 1.00 1.00 C ATOM 0 H LEU A 43 59.417 10.107 -1.208 1.00 1.00 H new ATOM 0 HA LEU A 43 60.553 12.177 0.457 1.00 1.00 H new ATOM 0 HB2 LEU A 43 59.807 9.270 0.767 1.00 1.00 H new ATOM 0 HB3 LEU A 43 60.944 9.967 1.903 1.00 1.00 H new ATOM 0 HG LEU A 43 58.390 10.025 2.446 1.00 1.00 H new ATOM 0 HD11 LEU A 43 58.696 12.225 3.630 1.00 1.00 H new ATOM 0 HD12 LEU A 43 60.153 11.211 3.757 1.00 1.00 H new ATOM 0 HD13 LEU A 43 60.108 12.563 2.601 1.00 1.00 H new ATOM 0 HD21 LEU A 43 57.206 12.067 1.696 1.00 1.00 H new ATOM 0 HD22 LEU A 43 58.564 12.449 0.612 1.00 1.00 H new ATOM 0 HD23 LEU A 43 57.590 10.986 0.335 1.00 1.00 H new ATOM 668 N SER A 44 62.464 10.420 -1.354 1.00 1.00 N ATOM 669 CA SER A 44 63.840 10.059 -1.676 1.00 1.00 C ATOM 670 C SER A 44 64.826 11.165 -1.304 1.00 1.00 C ATOM 671 O SER A 44 65.905 10.867 -0.791 1.00 1.00 O ATOM 672 CB SER A 44 63.955 9.752 -3.168 1.00 1.00 C ATOM 673 OG SER A 44 63.672 10.931 -3.911 1.00 1.00 O ATOM 0 H SER A 44 61.803 10.301 -2.122 1.00 1.00 H new ATOM 0 HA SER A 44 64.095 9.177 -1.089 1.00 1.00 H new ATOM 0 HB2 SER A 44 64.957 9.393 -3.401 1.00 1.00 H new ATOM 0 HB3 SER A 44 63.260 8.959 -3.443 1.00 1.00 H new ATOM 0 HG SER A 44 62.837 10.811 -4.410 1.00 1.00 H new ATOM 679 N ARG A 45 64.500 12.428 -1.571 1.00 1.00 N ATOM 680 CA ARG A 45 65.448 13.498 -1.254 1.00 1.00 C ATOM 681 C ARG A 45 65.741 13.536 0.248 1.00 1.00 C ATOM 682 O ARG A 45 66.901 13.558 0.665 1.00 1.00 O ATOM 683 CB ARG A 45 64.871 14.851 -1.688 1.00 1.00 C ATOM 684 CG ARG A 45 64.856 14.933 -3.218 1.00 1.00 C ATOM 685 CD ARG A 45 64.228 16.256 -3.658 1.00 1.00 C ATOM 686 NE ARG A 45 62.806 16.278 -3.333 1.00 1.00 N ATOM 687 CZ ARG A 45 62.059 17.341 -3.607 1.00 1.00 C ATOM 688 NH1 ARG A 45 62.605 18.391 -4.154 1.00 1.00 N ATOM 689 NH2 ARG A 45 60.782 17.336 -3.326 1.00 1.00 N ATOM 0 H ARG A 45 63.621 12.731 -1.990 1.00 1.00 H new ATOM 0 HA ARG A 45 66.376 13.301 -1.791 1.00 1.00 H new ATOM 0 HB2 ARG A 45 63.861 14.970 -1.297 1.00 1.00 H new ATOM 0 HB3 ARG A 45 65.470 15.663 -1.276 1.00 1.00 H new ATOM 0 HG2 ARG A 45 65.872 14.855 -3.606 1.00 1.00 H new ATOM 0 HG3 ARG A 45 64.292 14.097 -3.631 1.00 1.00 H new ATOM 0 HD2 ARG A 45 64.733 17.087 -3.165 1.00 1.00 H new ATOM 0 HD3 ARG A 45 64.364 16.391 -4.731 1.00 1.00 H new ATOM 0 HE ARG A 45 62.379 15.465 -2.889 1.00 1.00 H new ATOM 0 HH11 ARG A 45 63.602 18.394 -4.370 1.00 1.00 H new ATOM 0 HH12 ARG A 45 62.035 19.210 -4.366 1.00 1.00 H new ATOM 0 HH21 ARG A 45 60.358 16.514 -2.895 1.00 1.00 H new ATOM 0 HH22 ARG A 45 60.210 18.154 -3.537 1.00 1.00 H new ATOM 703 N PHE A 46 64.686 13.536 1.060 1.00 1.00 N ATOM 704 CA PHE A 46 64.831 13.569 2.514 1.00 1.00 C ATOM 705 C PHE A 46 65.501 12.302 3.027 1.00 1.00 C ATOM 706 O PHE A 46 66.344 12.346 3.928 1.00 1.00 O ATOM 707 CB PHE A 46 63.456 13.711 3.165 1.00 1.00 C ATOM 708 CG PHE A 46 62.907 15.093 2.894 1.00 1.00 C ATOM 709 CD1 PHE A 46 63.235 16.159 3.742 1.00 1.00 C ATOM 710 CD2 PHE A 46 62.069 15.308 1.794 1.00 1.00 C ATOM 711 CE1 PHE A 46 62.723 17.438 3.490 1.00 1.00 C ATOM 712 CE2 PHE A 46 61.556 16.585 1.542 1.00 1.00 C ATOM 713 CZ PHE A 46 61.882 17.650 2.390 1.00 1.00 C ATOM 0 H PHE A 46 63.719 13.513 0.735 1.00 1.00 H new ATOM 0 HA PHE A 46 65.457 14.423 2.774 1.00 1.00 H new ATOM 0 HB2 PHE A 46 62.776 12.955 2.772 1.00 1.00 H new ATOM 0 HB3 PHE A 46 63.532 13.543 4.239 1.00 1.00 H new ATOM 0 HD1 PHE A 46 63.883 15.994 4.590 1.00 1.00 H new ATOM 0 HD2 PHE A 46 61.818 14.487 1.139 1.00 1.00 H new ATOM 0 HE1 PHE A 46 62.976 18.260 4.143 1.00 1.00 H new ATOM 0 HE2 PHE A 46 60.909 16.749 0.693 1.00 1.00 H new ATOM 0 HZ PHE A 46 61.485 18.635 2.196 1.00 1.00 H new ATOM 723 N TRP A 47 65.108 11.176 2.455 1.00 1.00 N ATOM 724 CA TRP A 47 65.657 9.889 2.856 1.00 1.00 C ATOM 725 C TRP A 47 67.160 9.820 2.614 1.00 1.00 C ATOM 726 O TRP A 47 67.914 9.334 3.458 1.00 1.00 O ATOM 727 CB TRP A 47 64.964 8.776 2.077 1.00 1.00 C ATOM 728 CG TRP A 47 65.696 7.496 2.295 1.00 1.00 C ATOM 729 CD1 TRP A 47 66.470 6.874 1.376 1.00 1.00 C ATOM 730 CD2 TRP A 47 65.738 6.676 3.494 1.00 1.00 C ATOM 731 NE1 TRP A 47 66.975 5.714 1.935 1.00 1.00 N ATOM 732 CE2 TRP A 47 66.556 5.553 3.240 1.00 1.00 C ATOM 733 CE3 TRP A 47 65.151 6.798 4.768 1.00 1.00 C ATOM 734 CZ2 TRP A 47 66.781 4.580 4.213 1.00 1.00 C ATOM 735 CZ3 TRP A 47 65.378 5.821 5.751 1.00 1.00 C ATOM 736 CH2 TRP A 47 66.193 4.714 5.472 1.00 1.00 C ATOM 0 H TRP A 47 64.411 11.126 1.712 1.00 1.00 H new ATOM 0 HA TRP A 47 65.482 9.766 3.925 1.00 1.00 H new ATOM 0 HB2 TRP A 47 63.929 8.677 2.404 1.00 1.00 H new ATOM 0 HB3 TRP A 47 64.941 9.019 1.015 1.00 1.00 H new ATOM 0 HD1 TRP A 47 66.662 7.225 0.373 1.00 1.00 H new ATOM 0 HE1 TRP A 47 67.582 5.058 1.443 1.00 1.00 H new ATOM 0 HE3 TRP A 47 64.523 7.648 4.991 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 67.407 3.727 3.994 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 64.923 5.922 6.725 1.00 1.00 H new ATOM 0 HH2 TRP A 47 66.366 3.965 6.231 1.00 1.00 H new ATOM 747 N ASN A 48 67.592 10.321 1.462 1.00 1.00 N ATOM 748 CA ASN A 48 69.009 10.318 1.123 1.00 1.00 C ATOM 749 C ASN A 48 69.790 11.178 2.111 1.00 1.00 C ATOM 750 O ASN A 48 70.887 10.811 2.535 1.00 1.00 O ATOM 751 CB ASN A 48 69.205 10.863 -0.292 1.00 1.00 C ATOM 752 CG ASN A 48 70.687 10.883 -0.649 1.00 1.00 C ATOM 753 OD1 ASN A 48 71.544 10.724 0.222 1.00 1.00 O ATOM 754 ND2 ASN A 48 71.042 11.076 -1.889 1.00 1.00 N ATOM 0 H ASN A 48 66.986 10.732 0.752 1.00 1.00 H new ATOM 0 HA ASN A 48 69.378 9.294 1.173 1.00 1.00 H new ATOM 0 HB2 ASN A 48 68.660 10.245 -1.006 1.00 1.00 H new ATOM 0 HB3 ASN A 48 68.793 11.870 -0.362 1.00 1.00 H new ATOM 0 HD21 ASN A 48 72.031 11.096 -2.139 1.00 1.00 H new ATOM 0 HD22 ASN A 48 70.331 11.207 -2.608 1.00 1.00 H new