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=-0.00857 K(o=-0.0086,f=-1.6!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 80:sc= 0.0336 USER MOD Single : A 38 SER OG : rot -17:sc= 0.811 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HE2:sc= 0.903 K(o=0.9,f=-2.9!) USER MOD Single : A 44 SER OG : rot -108:sc= 1.29 USER MOD Single : A 48 ASN : amide:sc= -0.575 K(o=-0.57,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 350 N PRO A 26 39.476 -1.422 5.669 1.00 1.00 N ATOM 351 CA PRO A 26 40.224 -2.260 4.681 1.00 1.00 C ATOM 352 C PRO A 26 40.735 -1.430 3.503 1.00 1.00 C ATOM 353 O PRO A 26 41.883 -1.576 3.081 1.00 1.00 O ATOM 354 CB PRO A 26 39.188 -3.286 4.210 1.00 1.00 C ATOM 355 CG PRO A 26 38.174 -3.352 5.302 1.00 1.00 C ATOM 356 CD PRO A 26 38.135 -1.963 5.936 1.00 1.00 C ATOM 0 HA PRO A 26 41.111 -2.717 5.121 1.00 1.00 H new ATOM 0 HB2 PRO A 26 38.732 -2.981 3.268 1.00 1.00 H new ATOM 0 HB3 PRO A 26 39.648 -4.260 4.041 1.00 1.00 H new ATOM 0 HG2 PRO A 26 37.196 -3.627 4.908 1.00 1.00 H new ATOM 0 HG3 PRO A 26 38.445 -4.108 6.039 1.00 1.00 H new ATOM 0 HD2 PRO A 26 37.357 -1.342 5.493 1.00 1.00 H new ATOM 0 HD3 PRO A 26 37.930 -2.016 7.005 1.00 1.00 H new ATOM 364 N VAL A 27 39.892 -0.531 3.010 1.00 1.00 N ATOM 365 CA VAL A 27 40.278 0.352 1.914 1.00 1.00 C ATOM 366 C VAL A 27 41.368 1.307 2.388 1.00 1.00 C ATOM 367 O VAL A 27 42.333 1.573 1.674 1.00 1.00 O ATOM 368 CB VAL A 27 39.068 1.150 1.425 1.00 1.00 C ATOM 369 CG1 VAL A 27 39.530 2.188 0.401 1.00 1.00 C ATOM 370 CG2 VAL A 27 38.062 0.201 0.770 1.00 1.00 C ATOM 0 H VAL A 27 38.940 -0.394 3.349 1.00 1.00 H new ATOM 0 HA VAL A 27 40.657 -0.252 1.089 1.00 1.00 H new ATOM 0 HB VAL A 27 38.595 1.653 2.269 1.00 1.00 H new ATOM 0 HG11 VAL A 27 38.671 2.759 0.049 1.00 1.00 H new ATOM 0 HG12 VAL A 27 40.249 2.863 0.866 1.00 1.00 H new ATOM 0 HG13 VAL A 27 40.000 1.683 -0.443 1.00 1.00 H new ATOM 0 HG21 VAL A 27 37.200 0.769 0.421 1.00 1.00 H new ATOM 0 HG22 VAL A 27 38.532 -0.300 -0.076 1.00 1.00 H new ATOM 0 HG23 VAL A 27 37.737 -0.543 1.497 1.00 1.00 H new ATOM 380 N LEU A 28 41.189 1.830 3.592 1.00 1.00 N ATOM 381 CA LEU A 28 42.148 2.775 4.156 1.00 1.00 C ATOM 382 C LEU A 28 43.522 2.130 4.311 1.00 1.00 C ATOM 383 O LEU A 28 44.543 2.755 4.028 1.00 1.00 O ATOM 384 CB LEU A 28 41.660 3.273 5.518 1.00 1.00 C ATOM 385 CG LEU A 28 40.432 4.175 5.333 1.00 1.00 C ATOM 386 CD1 LEU A 28 39.819 4.487 6.700 1.00 1.00 C ATOM 387 CD2 LEU A 28 40.832 5.487 4.644 1.00 1.00 C ATOM 0 H LEU A 28 40.394 1.619 4.196 1.00 1.00 H new ATOM 0 HA LEU A 28 42.233 3.618 3.471 1.00 1.00 H new ATOM 0 HB2 LEU A 28 41.408 2.426 6.156 1.00 1.00 H new ATOM 0 HB3 LEU A 28 42.455 3.824 6.020 1.00 1.00 H new ATOM 0 HG LEU A 28 39.704 3.656 4.710 1.00 1.00 H new ATOM 0 HD11 LEU A 28 38.947 5.128 6.570 1.00 1.00 H new ATOM 0 HD12 LEU A 28 39.518 3.558 7.184 1.00 1.00 H new ATOM 0 HD13 LEU A 28 40.555 4.998 7.321 1.00 1.00 H new ATOM 0 HD21 LEU A 28 39.951 6.116 4.520 1.00 1.00 H new ATOM 0 HD22 LEU A 28 41.568 6.010 5.256 1.00 1.00 H new ATOM 0 HD23 LEU A 28 41.262 5.268 3.667 1.00 1.00 H new ATOM 399 N GLN A 29 43.546 0.879 4.757 1.00 1.00 N ATOM 400 CA GLN A 29 44.809 0.173 4.938 1.00 1.00 C ATOM 401 C GLN A 29 45.524 0.010 3.599 1.00 1.00 C ATOM 402 O GLN A 29 46.741 0.181 3.515 1.00 1.00 O ATOM 403 CB GLN A 29 44.555 -1.205 5.552 1.00 1.00 C ATOM 404 CG GLN A 29 45.887 -1.923 5.771 1.00 1.00 C ATOM 405 CD GLN A 29 45.661 -3.220 6.539 1.00 1.00 C ATOM 406 OE1 GLN A 29 44.611 -3.407 7.153 1.00 1.00 O ATOM 407 NE2 GLN A 29 46.593 -4.134 6.544 1.00 1.00 N ATOM 0 H GLN A 29 42.716 0.338 4.998 1.00 1.00 H new ATOM 0 HA GLN A 29 45.439 0.758 5.608 1.00 1.00 H new ATOM 0 HB2 GLN A 29 44.027 -1.100 6.500 1.00 1.00 H new ATOM 0 HB3 GLN A 29 43.916 -1.795 4.895 1.00 1.00 H new ATOM 0 HG2 GLN A 29 46.356 -2.137 4.811 1.00 1.00 H new ATOM 0 HG3 GLN A 29 46.570 -1.278 6.323 1.00 1.00 H new ATOM 0 HE21 GLN A 29 47.463 -3.978 6.035 1.00 1.00 H new ATOM 0 HE22 GLN A 29 46.451 -5.004 7.057 1.00 1.00 H new ATOM 416 N GLU A 30 44.762 -0.306 2.552 1.00 1.00 N ATOM 417 CA GLU A 30 45.351 -0.467 1.223 1.00 1.00 C ATOM 418 C GLU A 30 45.871 0.877 0.720 1.00 1.00 C ATOM 419 O GLU A 30 46.961 0.947 0.144 1.00 1.00 O ATOM 420 CB GLU A 30 44.299 -1.012 0.247 1.00 1.00 C ATOM 421 CG GLU A 30 43.905 -2.439 0.651 1.00 1.00 C ATOM 422 CD GLU A 30 45.093 -3.385 0.501 1.00 1.00 C ATOM 423 OE1 GLU A 30 45.998 -3.052 -0.246 1.00 1.00 O ATOM 424 OE2 GLU A 30 45.082 -4.425 1.139 1.00 1.00 O ATOM 0 H GLU A 30 43.754 -0.453 2.595 1.00 1.00 H new ATOM 0 HA GLU A 30 46.180 -1.172 1.286 1.00 1.00 H new ATOM 0 HB2 GLU A 30 43.420 -0.368 0.249 1.00 1.00 H new ATOM 0 HB3 GLU A 30 44.695 -1.008 -0.768 1.00 1.00 H new ATOM 0 HG2 GLU A 30 43.554 -2.447 1.683 1.00 1.00 H new ATOM 0 HG3 GLU A 30 43.078 -2.784 0.030 1.00 1.00 H new ATOM 431 N ILE A 31 45.117 1.948 0.957 1.00 1.00 N ATOM 432 CA ILE A 31 45.558 3.275 0.531 1.00 1.00 C ATOM 433 C ILE A 31 46.834 3.654 1.272 1.00 1.00 C ATOM 434 O ILE A 31 47.784 4.160 0.670 1.00 1.00 O ATOM 435 CB ILE A 31 44.468 4.313 0.821 1.00 1.00 C ATOM 436 CG1 ILE A 31 43.266 4.046 -0.091 1.00 1.00 C ATOM 437 CG2 ILE A 31 45.016 5.717 0.552 1.00 1.00 C ATOM 438 CD1 ILE A 31 42.074 4.880 0.372 1.00 1.00 C ATOM 0 H ILE A 31 44.215 1.926 1.432 1.00 1.00 H new ATOM 0 HA ILE A 31 45.752 3.255 -0.541 1.00 1.00 H new ATOM 0 HB ILE A 31 44.159 4.242 1.864 1.00 1.00 H new ATOM 0 HG12 ILE A 31 43.517 4.294 -1.122 1.00 1.00 H new ATOM 0 HG13 ILE A 31 43.011 2.987 -0.071 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.241 6.456 0.758 1.00 1.00 H new ATOM 0 HG22 ILE A 31 45.875 5.902 1.197 1.00 1.00 H new ATOM 0 HG23 ILE A 31 45.323 5.794 -0.491 1.00 1.00 H new ATOM 0 HD11 ILE A 31 41.221 4.688 -0.279 1.00 1.00 H new ATOM 0 HD12 ILE A 31 41.817 4.610 1.396 1.00 1.00 H new ATOM 0 HD13 ILE A 31 42.332 5.938 0.329 1.00 1.00 H new ATOM 450 N TYR A 32 46.861 3.405 2.579 1.00 1.00 N ATOM 451 CA TYR A 32 48.043 3.740 3.361 1.00 1.00 C ATOM 452 C TYR A 32 49.249 2.980 2.835 1.00 1.00 C ATOM 453 O TYR A 32 50.328 3.553 2.674 1.00 1.00 O ATOM 454 CB TYR A 32 47.821 3.393 4.840 1.00 1.00 C ATOM 455 CG TYR A 32 49.090 3.663 5.618 1.00 1.00 C ATOM 456 CD1 TYR A 32 49.437 4.975 5.975 1.00 1.00 C ATOM 457 CD2 TYR A 32 49.915 2.596 5.992 1.00 1.00 C ATOM 458 CE1 TYR A 32 50.608 5.219 6.705 1.00 1.00 C ATOM 459 CE2 TYR A 32 51.084 2.842 6.723 1.00 1.00 C ATOM 460 CZ TYR A 32 51.429 4.155 7.077 1.00 1.00 C ATOM 461 OH TYR A 32 52.580 4.397 7.800 1.00 1.00 O ATOM 0 H TYR A 32 46.097 2.983 3.107 1.00 1.00 H new ATOM 0 HA TYR A 32 48.225 4.811 3.271 1.00 1.00 H new ATOM 0 HB2 TYR A 32 47.001 3.986 5.244 1.00 1.00 H new ATOM 0 HB3 TYR A 32 47.536 2.346 4.940 1.00 1.00 H new ATOM 0 HD1 TYR A 32 48.800 5.798 5.687 1.00 1.00 H new ATOM 0 HD2 TYR A 32 49.651 1.585 5.718 1.00 1.00 H new ATOM 0 HE1 TYR A 32 50.874 6.229 6.979 1.00 1.00 H new ATOM 0 HE2 TYR A 32 51.721 2.020 7.015 1.00 1.00 H new ATOM 0 HH TYR A 32 53.038 3.549 7.979 1.00 1.00 H new ATOM 471 N LEU A 33 49.081 1.679 2.589 1.00 1.00 N ATOM 472 CA LEU A 33 50.205 0.860 2.104 1.00 1.00 C ATOM 473 C LEU A 33 50.682 1.416 0.716 1.00 1.00 C ATOM 474 O LEU A 33 51.894 1.648 0.414 1.00 1.00 O ATOM 475 CB LEU A 33 49.701 -0.582 1.923 1.00 1.00 C ATOM 476 CG LEU A 33 50.843 -1.525 1.460 1.00 1.00 C ATOM 477 CD1 LEU A 33 51.946 -1.544 2.507 1.00 1.00 C ATOM 478 CD2 LEU A 33 50.301 -2.952 1.284 1.00 1.00 C ATOM 0 H LEU A 33 48.203 1.175 2.712 1.00 1.00 H new ATOM 0 HA LEU A 33 51.033 0.889 2.812 1.00 1.00 H new ATOM 0 HB2 LEU A 33 49.286 -0.945 2.863 1.00 1.00 H new ATOM 0 HB3 LEU A 33 48.894 -0.598 1.191 1.00 1.00 H new ATOM 0 HG LEU A 33 51.238 -1.162 0.511 1.00 1.00 H new ATOM 0 HD11 LEU A 33 52.747 -2.207 2.180 1.00 1.00 H new ATOM 0 HD12 LEU A 33 52.340 -0.536 2.639 1.00 1.00 H new ATOM 0 HD13 LEU A 33 51.543 -1.902 3.454 1.00 1.00 H new ATOM 0 HD21 LEU A 33 51.107 -3.610 0.959 1.00 1.00 H new ATOM 0 HD22 LEU A 33 49.902 -3.309 2.233 1.00 1.00 H new ATOM 0 HD23 LEU A 33 49.509 -2.951 0.535 1.00 1.00 H new ATOM 490 N SER A 34 49.687 1.645 -0.149 1.00 1.00 N ATOM 491 CA SER A 34 50.030 2.195 -1.511 1.00 1.00 C ATOM 492 C SER A 34 50.697 3.571 -1.371 1.00 1.00 C ATOM 493 O SER A 34 51.604 3.919 -2.133 1.00 1.00 O ATOM 494 CB SER A 34 48.815 2.290 -2.417 1.00 1.00 C ATOM 495 OG SER A 34 48.354 0.976 -2.718 1.00 1.00 O ATOM 0 H SER A 34 48.696 1.479 0.028 1.00 1.00 H new ATOM 0 HA SER A 34 50.726 1.498 -1.978 1.00 1.00 H new ATOM 0 HB2 SER A 34 48.026 2.863 -1.929 1.00 1.00 H new ATOM 0 HB3 SER A 34 49.071 2.818 -3.335 1.00 1.00 H new ATOM 0 HG SER A 34 47.820 0.637 -1.970 1.00 1.00 H new ATOM 501 N GLY A 35 50.245 4.360 -0.381 1.00 1.00 N ATOM 502 CA GLY A 35 50.828 5.687 -0.162 1.00 1.00 C ATOM 503 C GLY A 35 52.312 5.578 0.213 1.00 1.00 C ATOM 504 O GLY A 35 53.128 6.388 -0.230 1.00 1.00 O ATOM 0 H GLY A 35 49.496 4.107 0.264 1.00 1.00 H new ATOM 0 HA2 GLY A 35 50.720 6.289 -1.064 1.00 1.00 H new ATOM 0 HA3 GLY A 35 50.285 6.201 0.631 1.00 1.00 H new ATOM 508 N LEU A 36 52.667 4.587 1.022 1.00 1.00 N ATOM 509 CA LEU A 36 54.055 4.409 1.442 1.00 1.00 C ATOM 510 C LEU A 36 54.944 4.152 0.230 1.00 1.00 C ATOM 511 O LEU A 36 56.063 4.663 0.151 1.00 1.00 O ATOM 512 CB LEU A 36 54.163 3.231 2.417 1.00 1.00 C ATOM 513 CG LEU A 36 53.489 3.591 3.748 1.00 1.00 C ATOM 514 CD1 LEU A 36 53.418 2.342 4.629 1.00 1.00 C ATOM 515 CD2 LEU A 36 54.292 4.680 4.474 1.00 1.00 C ATOM 0 H LEU A 36 52.018 3.897 1.400 1.00 1.00 H new ATOM 0 HA LEU A 36 54.386 5.320 1.941 1.00 1.00 H new ATOM 0 HB2 LEU A 36 53.691 2.348 1.987 1.00 1.00 H new ATOM 0 HB3 LEU A 36 55.211 2.982 2.586 1.00 1.00 H new ATOM 0 HG LEU A 36 52.485 3.966 3.549 1.00 1.00 H new ATOM 0 HD11 LEU A 36 52.940 2.592 5.576 1.00 1.00 H new ATOM 0 HD12 LEU A 36 52.838 1.571 4.122 1.00 1.00 H new ATOM 0 HD13 LEU A 36 54.426 1.972 4.818 1.00 1.00 H new ATOM 0 HD21 LEU A 36 53.803 4.926 5.416 1.00 1.00 H new ATOM 0 HD22 LEU A 36 55.300 4.317 4.673 1.00 1.00 H new ATOM 0 HD23 LEU A 36 54.344 5.571 3.849 1.00 1.00 H new ATOM 527 N ARG A 37 54.444 3.361 -0.710 1.00 1.00 N ATOM 528 CA ARG A 37 55.213 3.059 -1.913 1.00 1.00 C ATOM 529 C ARG A 37 55.459 4.334 -2.722 1.00 1.00 C ATOM 530 O ARG A 37 56.569 4.578 -3.197 1.00 1.00 O ATOM 531 CB ARG A 37 54.462 2.033 -2.770 1.00 1.00 C ATOM 532 CG ARG A 37 55.311 1.654 -3.987 1.00 1.00 C ATOM 533 CD ARG A 37 54.553 0.634 -4.838 1.00 1.00 C ATOM 534 NE ARG A 37 55.394 0.167 -5.936 1.00 1.00 N ATOM 535 CZ ARG A 37 56.203 -0.879 -5.790 1.00 1.00 C ATOM 536 NH1 ARG A 37 56.274 -1.500 -4.644 1.00 1.00 N ATOM 537 NH2 ARG A 37 56.932 -1.282 -6.794 1.00 1.00 N ATOM 0 H ARG A 37 53.524 2.922 -0.667 1.00 1.00 H new ATOM 0 HA ARG A 37 56.175 2.642 -1.617 1.00 1.00 H new ATOM 0 HB2 ARG A 37 54.240 1.145 -2.179 1.00 1.00 H new ATOM 0 HB3 ARG A 37 53.507 2.446 -3.095 1.00 1.00 H new ATOM 0 HG2 ARG A 37 55.536 2.542 -4.578 1.00 1.00 H new ATOM 0 HG3 ARG A 37 56.265 1.237 -3.663 1.00 1.00 H new ATOM 0 HD2 ARG A 37 54.248 -0.210 -4.220 1.00 1.00 H new ATOM 0 HD3 ARG A 37 53.643 1.085 -5.234 1.00 1.00 H new ATOM 0 HE ARG A 37 55.361 0.652 -6.833 1.00 1.00 H new ATOM 0 HH11 ARG A 37 55.708 -1.184 -3.857 1.00 1.00 H new ATOM 0 HH12 ARG A 37 56.895 -2.302 -4.536 1.00 1.00 H new ATOM 0 HH21 ARG A 37 56.881 -0.795 -7.689 1.00 1.00 H new ATOM 0 HH22 ARG A 37 57.553 -2.084 -6.684 1.00 1.00 H new ATOM 551 N SER A 38 54.417 5.154 -2.853 1.00 1.00 N ATOM 552 CA SER A 38 54.517 6.421 -3.578 1.00 1.00 C ATOM 553 C SER A 38 55.352 7.439 -2.800 1.00 1.00 C ATOM 554 O SER A 38 56.070 8.257 -3.384 1.00 1.00 O ATOM 555 CB SER A 38 53.119 6.992 -3.829 1.00 1.00 C ATOM 556 OG SER A 38 52.458 7.186 -2.586 1.00 1.00 O ATOM 0 H SER A 38 53.493 4.964 -2.466 1.00 1.00 H new ATOM 0 HA SER A 38 55.010 6.225 -4.530 1.00 1.00 H new ATOM 0 HB2 SER A 38 53.192 7.938 -4.366 1.00 1.00 H new ATOM 0 HB3 SER A 38 52.544 6.312 -4.457 1.00 1.00 H new ATOM 0 HG SER A 38 52.918 6.675 -1.888 1.00 1.00 H new ATOM 562 N TRP A 39 55.243 7.390 -1.476 1.00 1.00 N ATOM 563 CA TRP A 39 55.971 8.317 -0.615 1.00 1.00 C ATOM 564 C TRP A 39 57.476 8.188 -0.799 1.00 1.00 C ATOM 565 O TRP A 39 58.195 9.179 -0.723 1.00 1.00 O ATOM 566 CB TRP A 39 55.613 8.071 0.853 1.00 1.00 C ATOM 567 CG TRP A 39 54.212 8.536 1.143 1.00 1.00 C ATOM 568 CD1 TRP A 39 53.301 8.949 0.224 1.00 1.00 C ATOM 569 CD2 TRP A 39 53.556 8.653 2.441 1.00 1.00 C ATOM 570 NE1 TRP A 39 52.134 9.302 0.879 1.00 1.00 N ATOM 571 CE2 TRP A 39 52.243 9.140 2.245 1.00 1.00 C ATOM 572 CE3 TRP A 39 53.974 8.384 3.757 1.00 1.00 C ATOM 573 CZ2 TRP A 39 51.374 9.353 3.316 1.00 1.00 C ATOM 574 CZ3 TRP A 39 53.102 8.599 4.838 1.00 1.00 C ATOM 575 CH2 TRP A 39 51.805 9.082 4.618 1.00 1.00 C ATOM 0 H TRP A 39 54.659 6.720 -0.976 1.00 1.00 H new ATOM 0 HA TRP A 39 55.677 9.327 -0.900 1.00 1.00 H new ATOM 0 HB2 TRP A 39 55.704 7.009 1.082 1.00 1.00 H new ATOM 0 HB3 TRP A 39 56.317 8.597 1.497 1.00 1.00 H new ATOM 0 HD1 TRP A 39 53.461 8.994 -0.843 1.00 1.00 H new ATOM 0 HE1 TRP A 39 51.295 9.641 0.409 1.00 1.00 H new ATOM 0 HE3 TRP A 39 54.971 8.010 3.938 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 50.375 9.725 3.140 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 53.434 8.391 5.845 1.00 1.00 H new ATOM 0 HH2 TRP A 39 51.140 9.245 5.453 1.00 1.00 H new ATOM 586 N LYS A 40 57.963 6.978 -1.037 1.00 1.00 N ATOM 587 CA LYS A 40 59.397 6.795 -1.217 1.00 1.00 C ATOM 588 C LYS A 40 59.882 7.695 -2.348 1.00 1.00 C ATOM 589 O LYS A 40 60.933 8.324 -2.226 1.00 1.00 O ATOM 590 CB LYS A 40 59.701 5.333 -1.555 1.00 1.00 C ATOM 591 CG LYS A 40 61.217 5.129 -1.623 1.00 1.00 C ATOM 592 CD LYS A 40 61.521 3.657 -1.909 1.00 1.00 C ATOM 593 CE LYS A 40 63.036 3.451 -1.961 1.00 1.00 C ATOM 594 NZ LYS A 40 63.334 2.014 -2.222 1.00 1.00 N ATOM 0 H LYS A 40 57.404 6.128 -1.109 1.00 1.00 H new ATOM 0 HA LYS A 40 59.912 7.058 -0.293 1.00 1.00 H new ATOM 0 HB2 LYS A 40 59.269 4.677 -0.800 1.00 1.00 H new ATOM 0 HB3 LYS A 40 59.244 5.067 -2.508 1.00 1.00 H new ATOM 0 HG2 LYS A 40 61.645 5.758 -2.404 1.00 1.00 H new ATOM 0 HG3 LYS A 40 61.678 5.431 -0.682 1.00 1.00 H new ATOM 0 HD2 LYS A 40 61.084 3.027 -1.134 1.00 1.00 H new ATOM 0 HD3 LYS A 40 61.070 3.358 -2.855 1.00 1.00 H new ATOM 0 HE2 LYS A 40 63.471 4.072 -2.744 1.00 1.00 H new ATOM 0 HE3 LYS A 40 63.488 3.762 -1.019 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 64.364 1.874 -2.257 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 62.931 1.432 -1.460 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 62.915 1.732 -3.131 1.00 1.00 H new ATOM 608 N ARG A 41 59.138 7.774 -3.441 1.00 1.00 N ATOM 609 CA ARG A 41 59.561 8.623 -4.549 1.00 1.00 C ATOM 610 C ARG A 41 59.647 10.089 -4.106 1.00 1.00 C ATOM 611 O ARG A 41 60.594 10.812 -4.416 1.00 1.00 O ATOM 612 CB ARG A 41 58.567 8.488 -5.708 1.00 1.00 C ATOM 613 CG ARG A 41 59.046 9.307 -6.912 1.00 1.00 C ATOM 614 CD ARG A 41 58.014 9.211 -8.036 1.00 1.00 C ATOM 615 NE ARG A 41 57.932 7.841 -8.531 1.00 1.00 N ATOM 616 CZ ARG A 41 58.788 7.386 -9.439 1.00 1.00 C ATOM 617 NH1 ARG A 41 59.722 8.169 -9.906 1.00 1.00 N ATOM 618 NH2 ARG A 41 58.694 6.157 -9.866 1.00 1.00 N ATOM 0 H ARG A 41 58.260 7.275 -3.586 1.00 1.00 H new ATOM 0 HA ARG A 41 60.550 8.303 -4.877 1.00 1.00 H new ATOM 0 HB2 ARG A 41 58.465 7.440 -5.989 1.00 1.00 H new ATOM 0 HB3 ARG A 41 57.581 8.832 -5.394 1.00 1.00 H new ATOM 0 HG2 ARG A 41 59.189 10.348 -6.623 1.00 1.00 H new ATOM 0 HG3 ARG A 41 60.011 8.936 -7.257 1.00 1.00 H new ATOM 0 HD2 ARG A 41 57.038 9.533 -7.672 1.00 1.00 H new ATOM 0 HD3 ARG A 41 58.288 9.883 -8.849 1.00 1.00 H new ATOM 0 HE ARG A 41 57.205 7.222 -8.174 1.00 1.00 H new ATOM 0 HH11 ARG A 41 59.795 9.131 -9.574 1.00 1.00 H new ATOM 0 HH12 ARG A 41 60.379 7.819 -10.603 1.00 1.00 H new ATOM 0 HH21 ARG A 41 57.963 5.545 -9.503 1.00 1.00 H new ATOM 0 HH22 ARG A 41 59.351 5.808 -10.563 1.00 1.00 H new ATOM 632 N HIS A 42 58.619 10.478 -3.358 1.00 1.00 N ATOM 633 CA HIS A 42 58.504 11.836 -2.813 1.00 1.00 C ATOM 634 C HIS A 42 59.495 12.066 -1.666 1.00 1.00 C ATOM 635 O HIS A 42 60.038 13.160 -1.504 1.00 1.00 O ATOM 636 CB HIS A 42 57.081 12.071 -2.305 1.00 1.00 C ATOM 637 CG HIS A 42 56.138 12.156 -3.474 1.00 1.00 C ATOM 638 ND1 HIS A 42 55.580 11.029 -4.056 1.00 1.00 N ATOM 639 CD2 HIS A 42 55.646 13.225 -4.180 1.00 1.00 C ATOM 640 CE1 HIS A 42 54.792 11.442 -5.065 1.00 1.00 C ATOM 641 NE2 HIS A 42 54.797 12.773 -5.184 1.00 1.00 N ATOM 0 H HIS A 42 57.841 9.866 -3.110 1.00 1.00 H new ATOM 0 HA HIS A 42 58.737 12.538 -3.614 1.00 1.00 H new ATOM 0 HB2 HIS A 42 56.782 11.260 -1.641 1.00 1.00 H new ATOM 0 HB3 HIS A 42 57.039 12.991 -1.723 1.00 1.00 H new ATOM 0 HD1 HIS A 42 55.738 10.062 -3.771 1.00 1.00 H new ATOM 0 HD2 HIS A 42 55.882 14.261 -3.985 1.00 1.00 H new ATOM 0 HE1 HIS A 42 54.225 10.779 -5.701 1.00 1.00 H new ATOM 649 N LEU A 43 59.725 11.017 -0.890 1.00 1.00 N ATOM 650 CA LEU A 43 60.647 11.043 0.247 1.00 1.00 C ATOM 651 C LEU A 43 62.091 10.815 -0.187 1.00 1.00 C ATOM 652 O LEU A 43 62.996 10.847 0.645 1.00 1.00 O ATOM 653 CB LEU A 43 60.261 10.005 1.305 1.00 1.00 C ATOM 654 CG LEU A 43 58.924 10.378 1.958 1.00 1.00 C ATOM 655 CD1 LEU A 43 58.487 9.245 2.887 1.00 1.00 C ATOM 656 CD2 LEU A 43 59.071 11.670 2.774 1.00 1.00 C ATOM 0 H LEU A 43 59.275 10.113 -1.029 1.00 1.00 H new ATOM 0 HA LEU A 43 60.570 12.039 0.684 1.00 1.00 H new ATOM 0 HB2 LEU A 43 60.186 9.019 0.846 1.00 1.00 H new ATOM 0 HB3 LEU A 43 61.040 9.944 2.065 1.00 1.00 H new ATOM 0 HG LEU A 43 58.179 10.534 1.178 1.00 1.00 H new ATOM 0 HD11 LEU A 43 57.537 9.504 3.355 1.00 1.00 H new ATOM 0 HD12 LEU A 43 58.370 8.327 2.311 1.00 1.00 H new ATOM 0 HD13 LEU A 43 59.242 9.095 3.659 1.00 1.00 H new ATOM 0 HD21 LEU A 43 58.114 11.922 3.231 1.00 1.00 H new ATOM 0 HD22 LEU A 43 59.819 11.525 3.554 1.00 1.00 H new ATOM 0 HD23 LEU A 43 59.384 12.482 2.117 1.00 1.00 H new ATOM 668 N SER A 44 62.314 10.517 -1.463 1.00 1.00 N ATOM 669 CA SER A 44 63.660 10.215 -1.938 1.00 1.00 C ATOM 670 C SER A 44 64.664 11.291 -1.534 1.00 1.00 C ATOM 671 O SER A 44 65.776 10.958 -1.125 1.00 1.00 O ATOM 672 CB SER A 44 63.648 10.078 -3.460 1.00 1.00 C ATOM 673 OG SER A 44 63.184 11.291 -4.034 1.00 1.00 O ATOM 0 H SER A 44 61.589 10.478 -2.180 1.00 1.00 H new ATOM 0 HA SER A 44 63.971 9.278 -1.476 1.00 1.00 H new ATOM 0 HB2 SER A 44 64.649 9.849 -3.824 1.00 1.00 H new ATOM 0 HB3 SER A 44 63.003 9.251 -3.758 1.00 1.00 H new ATOM 0 HG SER A 44 62.281 11.159 -4.392 1.00 1.00 H new ATOM 679 N ARG A 45 64.312 12.567 -1.658 1.00 1.00 N ATOM 680 CA ARG A 45 65.270 13.609 -1.299 1.00 1.00 C ATOM 681 C ARG A 45 65.672 13.475 0.167 1.00 1.00 C ATOM 682 O ARG A 45 66.859 13.423 0.492 1.00 1.00 O ATOM 683 CB ARG A 45 64.652 14.990 -1.544 1.00 1.00 C ATOM 684 CG ARG A 45 65.689 16.081 -1.261 1.00 1.00 C ATOM 685 CD ARG A 45 65.061 17.456 -1.496 1.00 1.00 C ATOM 686 NE ARG A 45 64.763 17.639 -2.912 1.00 1.00 N ATOM 687 CZ ARG A 45 64.188 18.753 -3.355 1.00 1.00 C ATOM 688 NH1 ARG A 45 63.881 19.707 -2.519 1.00 1.00 N ATOM 689 NH2 ARG A 45 63.931 18.893 -4.627 1.00 1.00 N ATOM 0 H ARG A 45 63.406 12.897 -1.991 1.00 1.00 H new ATOM 0 HA ARG A 45 66.159 13.498 -1.919 1.00 1.00 H new ATOM 0 HB2 ARG A 45 64.304 15.065 -2.574 1.00 1.00 H new ATOM 0 HB3 ARG A 45 63.782 15.128 -0.903 1.00 1.00 H new ATOM 0 HG2 ARG A 45 66.044 16.002 -0.233 1.00 1.00 H new ATOM 0 HG3 ARG A 45 66.556 15.950 -1.908 1.00 1.00 H new ATOM 0 HD2 ARG A 45 64.147 17.551 -0.909 1.00 1.00 H new ATOM 0 HD3 ARG A 45 65.741 18.237 -1.156 1.00 1.00 H new ATOM 0 HE ARG A 45 65.000 16.900 -3.574 1.00 1.00 H new ATOM 0 HH11 ARG A 45 64.082 19.598 -1.525 1.00 1.00 H new ATOM 0 HH12 ARG A 45 63.440 20.561 -2.860 1.00 1.00 H new ATOM 0 HH21 ARG A 45 64.171 18.148 -5.281 1.00 1.00 H new ATOM 0 HH22 ARG A 45 63.490 19.747 -4.967 1.00 1.00 H new ATOM 703 N PHE A 46 64.679 13.406 1.046 1.00 1.00 N ATOM 704 CA PHE A 46 64.921 13.262 2.478 1.00 1.00 C ATOM 705 C PHE A 46 65.648 11.956 2.774 1.00 1.00 C ATOM 706 O PHE A 46 66.593 11.915 3.562 1.00 1.00 O ATOM 707 CB PHE A 46 63.595 13.293 3.238 1.00 1.00 C ATOM 708 CG PHE A 46 63.860 13.157 4.719 1.00 1.00 C ATOM 709 CD1 PHE A 46 64.386 14.236 5.439 1.00 1.00 C ATOM 710 CD2 PHE A 46 63.579 11.950 5.372 1.00 1.00 C ATOM 711 CE1 PHE A 46 64.632 14.110 6.811 1.00 1.00 C ATOM 712 CE2 PHE A 46 63.825 11.824 6.745 1.00 1.00 C ATOM 713 CZ PHE A 46 64.350 12.903 7.464 1.00 1.00 C ATOM 0 H PHE A 46 63.692 13.448 0.791 1.00 1.00 H new ATOM 0 HA PHE A 46 65.547 14.093 2.804 1.00 1.00 H new ATOM 0 HB2 PHE A 46 63.070 14.226 3.036 1.00 1.00 H new ATOM 0 HB3 PHE A 46 62.949 12.484 2.897 1.00 1.00 H new ATOM 0 HD1 PHE A 46 64.602 15.167 4.935 1.00 1.00 H new ATOM 0 HD2 PHE A 46 63.173 11.117 4.817 1.00 1.00 H new ATOM 0 HE1 PHE A 46 65.039 14.942 7.366 1.00 1.00 H new ATOM 0 HE2 PHE A 46 63.609 10.893 7.249 1.00 1.00 H new ATOM 0 HZ PHE A 46 64.538 12.806 8.523 1.00 1.00 H new ATOM 723 N TRP A 47 65.183 10.888 2.138 1.00 1.00 N ATOM 724 CA TRP A 47 65.766 9.567 2.329 1.00 1.00 C ATOM 725 C TRP A 47 67.217 9.525 1.857 1.00 1.00 C ATOM 726 O TRP A 47 68.073 8.925 2.506 1.00 1.00 O ATOM 727 CB TRP A 47 64.946 8.520 1.572 1.00 1.00 C ATOM 728 CG TRP A 47 65.467 7.154 1.884 1.00 1.00 C ATOM 729 CD1 TRP A 47 65.094 6.408 2.951 1.00 1.00 C ATOM 730 CD2 TRP A 47 66.438 6.356 1.148 1.00 1.00 C ATOM 731 NE1 TRP A 47 65.778 5.206 2.917 1.00 1.00 N ATOM 732 CE2 TRP A 47 66.618 5.127 1.823 1.00 1.00 C ATOM 733 CE3 TRP A 47 67.173 6.579 -0.028 1.00 1.00 C ATOM 734 CZ2 TRP A 47 67.497 4.152 1.349 1.00 1.00 C ATOM 735 CZ3 TRP A 47 68.059 5.601 -0.511 1.00 1.00 C ATOM 736 CH2 TRP A 47 68.220 4.390 0.178 1.00 1.00 C ATOM 0 H TRP A 47 64.401 10.912 1.483 1.00 1.00 H new ATOM 0 HA TRP A 47 65.750 9.344 3.396 1.00 1.00 H new ATOM 0 HB2 TRP A 47 63.896 8.593 1.854 1.00 1.00 H new ATOM 0 HB3 TRP A 47 65.002 8.705 0.499 1.00 1.00 H new ATOM 0 HD1 TRP A 47 64.379 6.703 3.705 1.00 1.00 H new ATOM 0 HE1 TRP A 47 65.675 4.469 3.614 1.00 1.00 H new ATOM 0 HE3 TRP A 47 67.056 7.509 -0.565 1.00 1.00 H new ATOM 0 HZ2 TRP A 47 67.617 3.221 1.883 1.00 1.00 H new ATOM 0 HZ3 TRP A 47 68.618 5.783 -1.417 1.00 1.00 H new ATOM 0 HH2 TRP A 47 68.903 3.642 -0.197 1.00 1.00 H new ATOM 747 N ASN A 48 67.489 10.174 0.727 1.00 1.00 N ATOM 748 CA ASN A 48 68.842 10.209 0.183 1.00 1.00 C ATOM 749 C ASN A 48 69.785 10.917 1.150 1.00 1.00 C ATOM 750 O ASN A 48 70.920 10.487 1.354 1.00 1.00 O ATOM 751 CB ASN A 48 68.849 10.945 -1.159 1.00 1.00 C ATOM 752 CG ASN A 48 68.291 10.046 -2.258 1.00 1.00 C ATOM 753 OD1 ASN A 48 68.234 8.828 -2.095 1.00 1.00 O ATOM 754 ND2 ASN A 48 67.874 10.578 -3.374 1.00 1.00 N ATOM 0 H ASN A 48 66.796 10.679 0.175 1.00 1.00 H new ATOM 0 HA ASN A 48 69.181 9.183 0.038 1.00 1.00 H new ATOM 0 HB2 ASN A 48 68.253 11.855 -1.086 1.00 1.00 H new ATOM 0 HB3 ASN A 48 69.865 11.249 -1.409 1.00 1.00 H new ATOM 0 HD21 ASN A 48 67.500 9.984 -4.114 1.00 1.00 H new ATOM 0 HD22 ASN A 48 67.922 11.588 -3.507 1.00 1.00 H new