USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 253 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 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 167:sc= -0.0854 (180deg=-0.254) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.377! USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN :FLIP amide:sc= -1.05 F(o=-1.8,f=-1) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 36.765 -3.829 16.537 1.00 1.00 N ATOM 399 CA ALA A 29 37.426 -2.677 17.136 1.00 1.00 C ATOM 400 C ALA A 29 38.583 -3.125 18.025 1.00 1.00 C ATOM 401 O ALA A 29 38.371 -3.687 19.099 1.00 1.00 O ATOM 402 CB ALA A 29 36.425 -1.872 17.967 1.00 1.00 C ATOM 0 HA ALA A 29 37.819 -2.051 16.335 1.00 1.00 H new ATOM 0 HB1 ALA A 29 36.928 -1.013 18.411 1.00 1.00 H new ATOM 0 HB2 ALA A 29 35.614 -1.526 17.326 1.00 1.00 H new ATOM 0 HB3 ALA A 29 36.018 -2.503 18.758 1.00 1.00 H new ATOM 408 N LEU A 30 39.805 -2.869 17.570 1.00 1.00 N ATOM 409 CA LEU A 30 40.988 -3.250 18.332 1.00 1.00 C ATOM 410 C LEU A 30 41.312 -2.192 19.382 1.00 1.00 C ATOM 411 O LEU A 30 40.958 -2.337 20.553 1.00 1.00 O ATOM 412 CB LEU A 30 42.183 -3.421 17.392 1.00 1.00 C ATOM 413 CG LEU A 30 41.961 -4.646 16.502 1.00 1.00 C ATOM 414 CD1 LEU A 30 42.490 -4.358 15.096 1.00 1.00 C ATOM 415 CD2 LEU A 30 42.709 -5.844 17.091 1.00 1.00 C ATOM 0 H LEU A 30 40.001 -2.403 16.684 1.00 1.00 H new ATOM 0 HA LEU A 30 40.784 -4.195 18.835 1.00 1.00 H new ATOM 0 HB2 LEU A 30 42.306 -2.529 16.777 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.100 -3.539 17.970 1.00 1.00 H new ATOM 0 HG LEU A 30 40.895 -4.870 16.451 1.00 1.00 H new ATOM 0 HD11 LEU A 30 42.332 -5.230 14.462 1.00 1.00 H new ATOM 0 HD12 LEU A 30 41.960 -3.503 14.676 1.00 1.00 H new ATOM 0 HD13 LEU A 30 43.556 -4.135 15.147 1.00 1.00 H new ATOM 0 HD21 LEU A 30 42.552 -6.718 16.458 1.00 1.00 H new ATOM 0 HD22 LEU A 30 43.774 -5.619 17.141 1.00 1.00 H new ATOM 0 HD23 LEU A 30 42.334 -6.050 18.094 1.00 1.00 H new ATOM 427 N ILE A 31 41.987 -1.129 18.956 1.00 1.00 N ATOM 428 CA ILE A 31 42.352 -0.053 19.869 1.00 1.00 C ATOM 429 C ILE A 31 41.183 0.917 20.097 1.00 1.00 C ATOM 430 O ILE A 31 41.041 1.461 21.191 1.00 1.00 O ATOM 431 CB ILE A 31 43.571 0.706 19.328 1.00 1.00 C ATOM 432 CG1 ILE A 31 44.852 -0.022 19.759 1.00 1.00 C ATOM 433 CG2 ILE A 31 43.584 2.140 19.872 1.00 1.00 C ATOM 434 CD1 ILE A 31 45.307 0.475 21.135 1.00 1.00 C ATOM 0 H ILE A 31 42.290 -0.990 17.992 1.00 1.00 H new ATOM 0 HA ILE A 31 42.603 -0.502 20.830 1.00 1.00 H new ATOM 0 HB ILE A 31 43.518 0.743 18.240 1.00 1.00 H new ATOM 0 HG12 ILE A 31 44.674 -1.097 19.793 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.640 0.147 19.025 1.00 1.00 H new ATOM 0 HG21 ILE A 31 44.453 2.669 19.482 1.00 1.00 H new ATOM 0 HG22 ILE A 31 42.675 2.655 19.561 1.00 1.00 H new ATOM 0 HG23 ILE A 31 43.633 2.116 20.961 1.00 1.00 H new ATOM 0 HD11 ILE A 31 46.216 -0.049 21.429 1.00 1.00 H new ATOM 0 HD12 ILE A 31 45.505 1.546 21.088 1.00 1.00 H new ATOM 0 HD13 ILE A 31 44.524 0.282 21.869 1.00 1.00 H new ATOM 446 N PRO A 32 40.347 1.150 19.107 1.00 1.00 N ATOM 447 CA PRO A 32 39.189 2.082 19.255 1.00 1.00 C ATOM 448 C PRO A 32 38.250 1.654 20.380 1.00 1.00 C ATOM 449 O PRO A 32 37.436 2.444 20.858 1.00 1.00 O ATOM 450 CB PRO A 32 38.475 2.021 17.899 1.00 1.00 C ATOM 451 CG PRO A 32 39.474 1.466 16.942 1.00 1.00 C ATOM 452 CD PRO A 32 40.400 0.568 17.756 1.00 1.00 C ATOM 0 HA PRO A 32 39.515 3.089 19.518 1.00 1.00 H new ATOM 0 HB2 PRO A 32 37.589 1.388 17.951 1.00 1.00 H new ATOM 0 HB3 PRO A 32 38.142 3.011 17.587 1.00 1.00 H new ATOM 0 HG2 PRO A 32 38.981 0.900 16.151 1.00 1.00 H new ATOM 0 HG3 PRO A 32 40.035 2.266 16.459 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.060 -0.468 17.752 1.00 1.00 H new ATOM 0 HD3 PRO A 32 41.414 0.572 17.357 1.00 1.00 H new ATOM 460 N ALA A 33 38.371 0.398 20.798 1.00 1.00 N ATOM 461 CA ALA A 33 37.528 -0.125 21.867 1.00 1.00 C ATOM 462 C ALA A 33 37.894 0.516 23.202 1.00 1.00 C ATOM 463 O ALA A 33 37.020 0.829 24.010 1.00 1.00 O ATOM 464 CB ALA A 33 37.693 -1.642 21.966 1.00 1.00 C ATOM 0 H ALA A 33 39.039 -0.272 20.416 1.00 1.00 H new ATOM 0 HA ALA A 33 36.490 0.114 21.635 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.060 -2.025 22.767 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.402 -2.102 21.022 1.00 1.00 H new ATOM 0 HB3 ALA A 33 38.735 -1.881 22.180 1.00 1.00 H new ATOM 470 N ILE A 34 39.190 0.707 23.425 1.00 1.00 N ATOM 471 CA ILE A 34 39.660 1.312 24.666 1.00 1.00 C ATOM 472 C ILE A 34 39.622 2.833 24.570 1.00 1.00 C ATOM 473 O ILE A 34 39.654 3.531 25.584 1.00 1.00 O ATOM 474 CB ILE A 34 41.088 0.852 24.962 1.00 1.00 C ATOM 475 CG1 ILE A 34 41.091 -0.651 25.245 1.00 1.00 C ATOM 476 CG2 ILE A 34 41.623 1.601 26.185 1.00 1.00 C ATOM 477 CD1 ILE A 34 42.481 -1.222 24.964 1.00 1.00 C ATOM 0 H ILE A 34 39.928 0.454 22.768 1.00 1.00 H new ATOM 0 HA ILE A 34 39.001 0.995 25.475 1.00 1.00 H new ATOM 0 HB ILE A 34 41.722 1.062 24.101 1.00 1.00 H new ATOM 0 HG12 ILE A 34 40.813 -0.837 26.283 1.00 1.00 H new ATOM 0 HG13 ILE A 34 40.349 -1.150 24.622 1.00 1.00 H new ATOM 0 HG21 ILE A 34 42.641 1.273 26.396 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.621 2.672 25.985 1.00 1.00 H new ATOM 0 HG23 ILE A 34 40.989 1.392 27.046 1.00 1.00 H new ATOM 0 HD11 ILE A 34 42.482 -2.293 25.166 1.00 1.00 H new ATOM 0 HD12 ILE A 34 42.741 -1.049 23.920 1.00 1.00 H new ATOM 0 HD13 ILE A 34 43.213 -0.731 25.606 1.00 1.00 H new ATOM 489 N TYR A 35 39.556 3.342 23.344 1.00 1.00 N ATOM 490 CA TYR A 35 39.515 4.783 23.126 1.00 1.00 C ATOM 491 C TYR A 35 38.140 5.341 23.480 1.00 1.00 C ATOM 492 O TYR A 35 38.024 6.454 23.992 1.00 1.00 O ATOM 493 CB TYR A 35 39.835 5.098 21.663 1.00 1.00 C ATOM 494 CG TYR A 35 40.620 6.385 21.583 1.00 1.00 C ATOM 495 CD1 TYR A 35 42.010 6.368 21.749 1.00 1.00 C ATOM 496 CD2 TYR A 35 39.959 7.595 21.343 1.00 1.00 C ATOM 497 CE1 TYR A 35 42.738 7.562 21.674 1.00 1.00 C ATOM 498 CE2 TYR A 35 40.686 8.789 21.268 1.00 1.00 C ATOM 499 CZ TYR A 35 42.077 8.772 21.434 1.00 1.00 C ATOM 500 OH TYR A 35 42.795 9.948 21.361 1.00 1.00 O ATOM 0 H TYR A 35 39.530 2.782 22.492 1.00 1.00 H new ATOM 0 HA TYR A 35 40.260 5.250 23.770 1.00 1.00 H new ATOM 0 HB2 TYR A 35 40.408 4.283 21.222 1.00 1.00 H new ATOM 0 HB3 TYR A 35 38.913 5.186 21.089 1.00 1.00 H new ATOM 0 HD1 TYR A 35 42.521 5.435 21.935 1.00 1.00 H new ATOM 0 HD2 TYR A 35 38.887 7.608 21.215 1.00 1.00 H new ATOM 0 HE1 TYR A 35 43.810 7.549 21.801 1.00 1.00 H new ATOM 0 HE2 TYR A 35 40.175 9.722 21.082 1.00 1.00 H new ATOM 0 HH TYR A 35 42.184 10.694 21.188 1.00 1.00 H new ATOM 510 N MET A 36 37.102 4.559 23.203 1.00 1.00 N ATOM 511 CA MET A 36 35.738 4.984 23.497 1.00 1.00 C ATOM 512 C MET A 36 35.381 4.675 24.947 1.00 1.00 C ATOM 513 O MET A 36 34.648 5.427 25.589 1.00 1.00 O ATOM 514 CB MET A 36 34.757 4.272 22.564 1.00 1.00 C ATOM 515 CG MET A 36 34.864 4.869 21.160 1.00 1.00 C ATOM 516 SD MET A 36 34.309 3.650 19.942 1.00 1.00 S ATOM 517 CE MET A 36 35.561 3.997 18.684 1.00 1.00 C ATOM 0 H MET A 36 37.178 3.635 22.779 1.00 1.00 H new ATOM 0 HA MET A 36 35.671 6.061 23.341 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.976 3.205 22.535 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.739 4.378 22.939 1.00 1.00 H new ATOM 0 HG2 MET A 36 34.257 5.772 21.090 1.00 1.00 H new ATOM 0 HG3 MET A 36 35.894 5.161 20.955 1.00 1.00 H new ATOM 0 HE1 MET A 36 35.554 3.205 17.936 1.00 1.00 H new ATOM 0 HE2 MET A 36 35.340 4.951 18.205 1.00 1.00 H new ATOM 0 HE3 MET A 36 36.544 4.045 19.153 1.00 1.00 H new ATOM 527 N LEU A 37 35.903 3.564 25.455 1.00 1.00 N ATOM 528 CA LEU A 37 35.632 3.164 26.831 1.00 1.00 C ATOM 529 C LEU A 37 36.062 4.258 27.803 1.00 1.00 C ATOM 530 O LEU A 37 35.858 4.141 29.012 1.00 1.00 O ATOM 531 CB LEU A 37 36.377 1.869 27.156 1.00 1.00 C ATOM 532 CG LEU A 37 35.385 0.820 27.663 1.00 1.00 C ATOM 533 CD1 LEU A 37 34.443 0.417 26.528 1.00 1.00 C ATOM 534 CD2 LEU A 37 36.151 -0.411 28.150 1.00 1.00 C ATOM 0 H LEU A 37 36.512 2.929 24.939 1.00 1.00 H new ATOM 0 HA LEU A 37 34.559 3.002 26.936 1.00 1.00 H new ATOM 0 HB2 LEU A 37 36.890 1.500 26.268 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.141 2.057 27.911 1.00 1.00 H new ATOM 0 HG LEU A 37 34.804 1.237 28.486 1.00 1.00 H new ATOM 0 HD11 LEU A 37 33.737 -0.330 26.889 1.00 1.00 H new ATOM 0 HD12 LEU A 37 33.897 1.294 26.180 1.00 1.00 H new ATOM 0 HD13 LEU A 37 35.023 -0.000 25.705 1.00 1.00 H new ATOM 0 HD21 LEU A 37 35.445 -1.159 28.511 1.00 1.00 H new ATOM 0 HD22 LEU A 37 36.731 -0.828 27.327 1.00 1.00 H new ATOM 0 HD23 LEU A 37 36.823 -0.125 28.959 1.00 1.00 H new ATOM 546 N VAL A 38 36.659 5.319 27.266 1.00 1.00 N ATOM 547 CA VAL A 38 37.119 6.433 28.091 1.00 1.00 C ATOM 548 C VAL A 38 36.310 7.692 27.793 1.00 1.00 C ATOM 549 O VAL A 38 36.443 8.703 28.483 1.00 1.00 O ATOM 550 CB VAL A 38 38.600 6.703 27.822 1.00 1.00 C ATOM 551 CG1 VAL A 38 39.036 7.953 28.588 1.00 1.00 C ATOM 552 CG2 VAL A 38 39.428 5.504 28.288 1.00 1.00 C ATOM 0 H VAL A 38 36.835 5.431 26.268 1.00 1.00 H new ATOM 0 HA VAL A 38 36.981 6.166 29.139 1.00 1.00 H new ATOM 0 HB VAL A 38 38.755 6.859 26.754 1.00 1.00 H new ATOM 0 HG11 VAL A 38 40.092 8.147 28.397 1.00 1.00 H new ATOM 0 HG12 VAL A 38 38.445 8.807 28.257 1.00 1.00 H new ATOM 0 HG13 VAL A 38 38.883 7.797 29.656 1.00 1.00 H new ATOM 0 HG21 VAL A 38 40.484 5.695 28.097 1.00 1.00 H new ATOM 0 HG22 VAL A 38 39.275 5.349 29.356 1.00 1.00 H new ATOM 0 HG23 VAL A 38 39.116 4.613 27.744 1.00 1.00 H new ATOM 562 N PHE A 39 35.477 7.624 26.760 1.00 1.00 N ATOM 563 CA PHE A 39 34.654 8.768 26.379 1.00 1.00 C ATOM 564 C PHE A 39 33.218 8.584 26.859 1.00 1.00 C ATOM 565 O PHE A 39 32.481 9.557 27.022 1.00 1.00 O ATOM 566 CB PHE A 39 34.669 8.937 24.859 1.00 1.00 C ATOM 567 CG PHE A 39 33.254 8.904 24.334 1.00 1.00 C ATOM 568 CD1 PHE A 39 32.654 7.682 24.011 1.00 1.00 C ATOM 569 CD2 PHE A 39 32.541 10.098 24.167 1.00 1.00 C ATOM 570 CE1 PHE A 39 31.343 7.652 23.523 1.00 1.00 C ATOM 571 CE2 PHE A 39 31.230 10.070 23.679 1.00 1.00 C ATOM 572 CZ PHE A 39 30.630 8.846 23.356 1.00 1.00 C ATOM 0 H PHE A 39 35.354 6.797 26.176 1.00 1.00 H new ATOM 0 HA PHE A 39 35.068 9.660 26.849 1.00 1.00 H new ATOM 0 HB2 PHE A 39 35.145 9.881 24.592 1.00 1.00 H new ATOM 0 HB3 PHE A 39 35.257 8.142 24.400 1.00 1.00 H new ATOM 0 HD1 PHE A 39 33.203 6.761 24.138 1.00 1.00 H new ATOM 0 HD2 PHE A 39 33.004 11.042 24.415 1.00 1.00 H new ATOM 0 HE1 PHE A 39 30.881 6.708 23.275 1.00 1.00 H new ATOM 0 HE2 PHE A 39 30.681 10.991 23.551 1.00 1.00 H new ATOM 0 HZ PHE A 39 29.618 8.823 22.978 1.00 1.00 H new ATOM 582 N LEU A 40 32.828 7.334 27.083 1.00 1.00 N ATOM 583 CA LEU A 40 31.476 7.038 27.543 1.00 1.00 C ATOM 584 C LEU A 40 31.467 6.742 29.040 1.00 1.00 C ATOM 585 O LEU A 40 30.414 6.484 29.624 1.00 1.00 O ATOM 586 CB LEU A 40 30.909 5.837 26.778 1.00 1.00 C ATOM 587 CG LEU A 40 31.816 4.621 26.979 1.00 1.00 C ATOM 588 CD1 LEU A 40 31.175 3.665 27.988 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.996 3.898 25.641 1.00 1.00 C ATOM 0 H LEU A 40 33.423 6.515 26.955 1.00 1.00 H new ATOM 0 HA LEU A 40 30.854 7.913 27.355 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.902 5.613 27.129 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.832 6.073 25.717 1.00 1.00 H new ATOM 0 HG LEU A 40 32.786 4.949 27.354 1.00 1.00 H new ATOM 0 HD11 LEU A 40 31.822 2.799 28.130 1.00 1.00 H new ATOM 0 HD12 LEU A 40 31.040 4.178 28.940 1.00 1.00 H new ATOM 0 HD13 LEU A 40 30.206 3.336 27.613 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.642 3.031 25.780 1.00 1.00 H new ATOM 0 HD22 LEU A 40 31.024 3.571 25.270 1.00 1.00 H new ATOM 0 HD23 LEU A 40 32.450 4.577 24.919 1.00 1.00 H new ATOM 601 N LEU A 41 32.644 6.781 29.657 1.00 1.00 N ATOM 602 CA LEU A 41 32.750 6.517 31.087 1.00 1.00 C ATOM 603 C LEU A 41 32.715 7.824 31.874 1.00 1.00 C ATOM 604 O LEU A 41 32.631 7.818 33.102 1.00 1.00 O ATOM 605 CB LEU A 41 34.039 5.721 31.380 1.00 1.00 C ATOM 606 CG LEU A 41 35.155 6.623 31.937 1.00 1.00 C ATOM 607 CD1 LEU A 41 36.434 5.796 32.092 1.00 1.00 C ATOM 608 CD2 LEU A 41 35.430 7.785 30.977 1.00 1.00 C ATOM 0 H LEU A 41 33.529 6.991 29.195 1.00 1.00 H new ATOM 0 HA LEU A 41 31.898 5.916 31.404 1.00 1.00 H new ATOM 0 HB2 LEU A 41 33.822 4.928 32.096 1.00 1.00 H new ATOM 0 HB3 LEU A 41 34.384 5.239 30.465 1.00 1.00 H new ATOM 0 HG LEU A 41 34.840 7.023 32.901 1.00 1.00 H new ATOM 0 HD11 LEU A 41 37.230 6.428 32.486 1.00 1.00 H new ATOM 0 HD12 LEU A 41 36.252 4.970 32.779 1.00 1.00 H new ATOM 0 HD13 LEU A 41 36.732 5.401 31.121 1.00 1.00 H new ATOM 0 HD21 LEU A 41 36.221 8.414 31.384 1.00 1.00 H new ATOM 0 HD22 LEU A 41 35.741 7.392 30.009 1.00 1.00 H new ATOM 0 HD23 LEU A 41 34.523 8.377 30.853 1.00 1.00 H new ATOM 620 N GLY A 42 32.780 8.941 31.157 1.00 1.00 N ATOM 621 CA GLY A 42 32.754 10.250 31.798 1.00 1.00 C ATOM 622 C GLY A 42 31.371 10.882 31.684 1.00 1.00 C ATOM 623 O GLY A 42 30.920 11.581 32.592 1.00 1.00 O ATOM 0 H GLY A 42 32.851 8.966 30.140 1.00 1.00 H new ATOM 0 HA2 GLY A 42 33.028 10.151 32.848 1.00 1.00 H new ATOM 0 HA3 GLY A 42 33.496 10.901 31.335 1.00 1.00 H new ATOM 627 N THR A 43 30.702 10.627 30.564 1.00 1.00 N ATOM 628 CA THR A 43 29.368 11.173 30.338 1.00 1.00 C ATOM 629 C THR A 43 28.311 10.092 30.531 1.00 1.00 C ATOM 630 O THR A 43 28.414 9.266 31.437 1.00 1.00 O ATOM 631 CB THR A 43 29.271 11.736 28.919 1.00 1.00 C ATOM 632 OG1 THR A 43 27.984 12.304 28.724 1.00 1.00 O ATOM 633 CG2 THR A 43 29.493 10.611 27.907 1.00 1.00 C ATOM 0 H THR A 43 31.059 10.049 29.803 1.00 1.00 H new ATOM 0 HA THR A 43 29.192 11.971 31.059 1.00 1.00 H new ATOM 0 HB THR A 43 30.032 12.504 28.779 1.00 1.00 H new ATOM 0 HG1 THR A 43 27.921 12.667 27.816 1.00 1.00 H new ATOM 0 HG21 THR A 43 29.424 11.012 26.896 1.00 1.00 H new ATOM 0 HG22 THR A 43 30.481 10.176 28.058 1.00 1.00 H new ATOM 0 HG23 THR A 43 28.733 9.842 28.045 1.00 1.00 H new ATOM 641 N THR A 44 27.298 10.108 29.669 1.00 1.00 N ATOM 642 CA THR A 44 26.218 9.128 29.739 1.00 1.00 C ATOM 643 C THR A 44 25.837 8.845 31.188 1.00 1.00 C ATOM 644 O THR A 44 24.965 9.504 31.753 1.00 1.00 O ATOM 645 CB THR A 44 26.654 7.826 29.062 1.00 1.00 C ATOM 646 OG1 THR A 44 26.795 8.046 27.666 1.00 1.00 O ATOM 647 CG2 THR A 44 25.603 6.743 29.308 1.00 1.00 C ATOM 0 H THR A 44 27.202 10.788 28.915 1.00 1.00 H new ATOM 0 HA THR A 44 25.349 9.537 29.223 1.00 1.00 H new ATOM 0 HB THR A 44 27.608 7.501 29.477 1.00 1.00 H new ATOM 0 HG1 THR A 44 27.076 7.214 27.230 1.00 1.00 H new ATOM 0 HG21 THR A 44 25.915 5.817 28.825 1.00 1.00 H new ATOM 0 HG22 THR A 44 25.497 6.576 30.380 1.00 1.00 H new ATOM 0 HG23 THR A 44 24.647 7.063 28.894 1.00 1.00 H new ATOM 655 N GLY A 45 26.500 7.862 31.779 1.00 1.00 N ATOM 656 CA GLY A 45 26.231 7.492 33.164 1.00 1.00 C ATOM 657 C GLY A 45 27.460 6.852 33.801 1.00 1.00 C ATOM 658 O GLY A 45 28.196 7.503 34.542 1.00 1.00 O ATOM 0 H GLY A 45 27.226 7.307 31.325 1.00 1.00 H new ATOM 0 HA2 GLY A 45 25.940 8.376 33.732 1.00 1.00 H new ATOM 0 HA3 GLY A 45 25.392 6.797 33.203 1.00 1.00 H new ATOM 662 N ASN A 46 27.673 5.573 33.507 1.00 1.00 N ATOM 663 CA ASN A 46 28.817 4.853 34.054 1.00 1.00 C ATOM 664 C ASN A 46 29.029 5.215 35.521 1.00 1.00 C ATOM 665 O ASN A 46 29.691 6.204 35.838 1.00 1.00 O ATOM 666 CB ASN A 46 30.076 5.188 33.253 1.00 1.00 C ATOM 667 CG ASN A 46 30.521 3.971 32.448 1.00 1.00 C ATOM 668 OD1 ASN A 46 30.286 3.928 31.166 1.00 1.00 O flip ATOM 669 ND2 ASN A 46 31.098 3.036 33.003 1.00 1.00 N flip ATOM 0 H ASN A 46 27.073 5.017 32.897 1.00 1.00 H new ATOM 0 HA ASN A 46 28.617 3.784 33.984 1.00 1.00 H new ATOM 0 HB2 ASN A 46 29.879 6.025 32.583 1.00 1.00 H new ATOM 0 HB3 ASN A 46 30.874 5.500 33.927 1.00 1.00 H new ATOM 0 HD21 ASN A 46 31.280 3.072 34.006 1.00 1.00 H new ATOM 0 HD22 ASN A 46 31.394 2.225 32.460 1.00 1.00 H new ATOM 683 N LEU A 48 26.218 5.031 38.102 1.00 1.00 N ATOM 684 CA LEU A 48 24.904 4.857 38.711 1.00 1.00 C ATOM 685 C LEU A 48 24.045 3.919 37.868 1.00 1.00 C ATOM 686 O LEU A 48 22.977 3.485 38.299 1.00 1.00 O ATOM 687 CB LEU A 48 24.204 6.215 38.840 1.00 1.00 C ATOM 688 CG LEU A 48 24.302 6.724 40.283 1.00 1.00 C ATOM 689 CD1 LEU A 48 23.461 5.841 41.211 1.00 1.00 C ATOM 690 CD2 LEU A 48 25.763 6.694 40.738 1.00 1.00 C ATOM 0 HA LEU A 48 25.037 4.421 39.701 1.00 1.00 H new ATOM 0 HB2 LEU A 48 24.661 6.934 38.161 1.00 1.00 H new ATOM 0 HB3 LEU A 48 23.158 6.122 38.549 1.00 1.00 H new ATOM 0 HG LEU A 48 23.925 7.746 40.325 1.00 1.00 H new ATOM 0 HD11 LEU A 48 23.538 6.211 42.233 1.00 1.00 H new ATOM 0 HD12 LEU A 48 22.419 5.867 40.893 1.00 1.00 H new ATOM 0 HD13 LEU A 48 23.828 4.815 41.168 1.00 1.00 H new ATOM 0 HD21 LEU A 48 25.832 7.056 41.764 1.00 1.00 H new ATOM 0 HD22 LEU A 48 26.139 5.672 40.688 1.00 1.00 H new ATOM 0 HD23 LEU A 48 26.360 7.333 40.087 1.00 1.00 H new ATOM 702 N VAL A 49 24.520 3.610 36.666 1.00 1.00 N ATOM 703 CA VAL A 49 23.788 2.722 35.771 1.00 1.00 C ATOM 704 C VAL A 49 24.039 1.263 36.139 1.00 1.00 C ATOM 705 O VAL A 49 23.124 0.551 36.551 1.00 1.00 O ATOM 706 CB VAL A 49 24.219 2.966 34.325 1.00 1.00 C ATOM 707 CG1 VAL A 49 23.697 1.835 33.437 1.00 1.00 C ATOM 708 CG2 VAL A 49 23.645 4.300 33.841 1.00 1.00 C ATOM 0 H VAL A 49 25.402 3.959 36.291 1.00 1.00 H new ATOM 0 HA VAL A 49 22.723 2.933 35.873 1.00 1.00 H new ATOM 0 HB VAL A 49 25.307 2.996 34.271 1.00 1.00 H new ATOM 0 HG11 VAL A 49 24.005 2.010 32.406 1.00 1.00 H new ATOM 0 HG12 VAL A 49 24.105 0.885 33.781 1.00 1.00 H new ATOM 0 HG13 VAL A 49 22.609 1.803 33.490 1.00 1.00 H new ATOM 0 HG21 VAL A 49 23.952 4.475 32.810 1.00 1.00 H new ATOM 0 HG22 VAL A 49 22.557 4.269 33.896 1.00 1.00 H new ATOM 0 HG23 VAL A 49 24.017 5.107 34.472 1.00 1.00 H new ATOM 718 N LEU A 50 25.285 0.826 35.987 1.00 1.00 N ATOM 719 CA LEU A 50 25.642 -0.553 36.307 1.00 1.00 C ATOM 720 C LEU A 50 25.106 -0.938 37.683 1.00 1.00 C ATOM 721 O LEU A 50 25.085 -2.114 38.044 1.00 1.00 O ATOM 722 CB LEU A 50 27.166 -0.748 36.283 1.00 1.00 C ATOM 723 CG LEU A 50 27.887 0.600 36.182 1.00 1.00 C ATOM 724 CD1 LEU A 50 27.476 1.503 37.348 1.00 1.00 C ATOM 725 CD2 LEU A 50 29.399 0.366 36.239 1.00 1.00 C ATOM 0 H LEU A 50 26.058 1.399 35.648 1.00 1.00 H new ATOM 0 HA LEU A 50 25.192 -1.195 35.550 1.00 1.00 H new ATOM 0 HB2 LEU A 50 27.484 -1.269 37.186 1.00 1.00 H new ATOM 0 HB3 LEU A 50 27.443 -1.378 35.437 1.00 1.00 H new ATOM 0 HG LEU A 50 27.617 1.081 35.242 1.00 1.00 H new ATOM 0 HD11 LEU A 50 27.994 2.459 37.268 1.00 1.00 H new ATOM 0 HD12 LEU A 50 26.399 1.670 37.317 1.00 1.00 H new ATOM 0 HD13 LEU A 50 27.742 1.024 38.290 1.00 1.00 H new ATOM 0 HD21 LEU A 50 29.918 1.322 36.168 1.00 1.00 H new ATOM 0 HD22 LEU A 50 29.657 -0.118 37.181 1.00 1.00 H new ATOM 0 HD23 LEU A 50 29.700 -0.273 35.409 1.00 1.00 H new ATOM 737 N TRP A 51 24.673 0.060 38.446 1.00 1.00 N ATOM 738 CA TRP A 51 24.139 -0.187 39.780 1.00 1.00 C ATOM 739 C TRP A 51 22.780 -0.873 39.694 1.00 1.00 C ATOM 740 O TRP A 51 22.469 -1.757 40.492 1.00 1.00 O ATOM 741 CB TRP A 51 24.000 1.134 40.540 1.00 1.00 C ATOM 742 CG TRP A 51 22.607 1.260 41.068 1.00 1.00 C ATOM 743 CD1 TRP A 51 21.531 1.640 40.341 1.00 1.00 C ATOM 744 CD2 TRP A 51 22.121 1.015 42.420 1.00 1.00 C ATOM 745 NE1 TRP A 51 20.416 1.643 41.159 1.00 1.00 N ATOM 746 CE2 TRP A 51 20.729 1.265 42.450 1.00 1.00 C ATOM 747 CE3 TRP A 51 22.747 0.604 43.610 1.00 1.00 C ATOM 748 CZ2 TRP A 51 19.983 1.113 43.620 1.00 1.00 C ATOM 749 CZ3 TRP A 51 22.000 0.450 44.790 1.00 1.00 C ATOM 750 CH2 TRP A 51 20.621 0.704 44.795 1.00 1.00 C ATOM 0 H TRP A 51 24.681 1.041 38.166 1.00 1.00 H new ATOM 0 HA TRP A 51 24.830 -0.841 40.313 1.00 1.00 H new ATOM 0 HB2 TRP A 51 24.716 1.171 41.361 1.00 1.00 H new ATOM 0 HB3 TRP A 51 24.228 1.971 39.880 1.00 1.00 H new ATOM 0 HD1 TRP A 51 21.541 1.899 39.293 1.00 1.00 H new ATOM 0 HE1 TRP A 51 19.478 1.894 40.847 1.00 1.00 H new ATOM 0 HE3 TRP A 51 23.809 0.405 43.617 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 18.921 1.310 43.618 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 22.491 0.134 45.699 1.00 1.00 H new ATOM 0 HH2 TRP A 51 20.052 0.584 45.705 1.00 1.00 H new ATOM 761 N THR A 52 21.975 -0.460 38.721 1.00 1.00 N ATOM 762 CA THR A 52 20.650 -1.043 38.540 1.00 1.00 C ATOM 763 C THR A 52 20.761 -2.485 38.058 1.00 1.00 C ATOM 764 O THR A 52 19.858 -3.294 38.274 1.00 1.00 O ATOM 765 CB THR A 52 19.853 -0.222 37.524 1.00 1.00 C ATOM 766 OG1 THR A 52 18.463 -0.428 37.737 1.00 1.00 O ATOM 767 CG2 THR A 52 20.224 -0.660 36.107 1.00 1.00 C ATOM 0 H THR A 52 22.214 0.270 38.050 1.00 1.00 H new ATOM 0 HA THR A 52 20.134 -1.032 39.500 1.00 1.00 H new ATOM 0 HB THR A 52 20.087 0.835 37.647 1.00 1.00 H new ATOM 0 HG1 THR A 52 17.951 0.098 37.088 1.00 1.00 H new ATOM 0 HG21 THR A 52 19.655 -0.074 35.385 1.00 1.00 H new ATOM 0 HG22 THR A 52 21.290 -0.501 35.944 1.00 1.00 H new ATOM 0 HG23 THR A 52 19.991 -1.717 35.980 1.00 1.00 H new ATOM 775 N VAL A 53 21.873 -2.800 37.402 1.00 1.00 N ATOM 776 CA VAL A 53 22.091 -4.150 36.893 1.00 1.00 C ATOM 777 C VAL A 53 22.420 -5.107 38.034 1.00 1.00 C ATOM 778 O VAL A 53 21.725 -6.101 38.243 1.00 1.00 O ATOM 779 CB VAL A 53 23.237 -4.147 35.880 1.00 1.00 C ATOM 780 CG1 VAL A 53 23.612 -5.588 35.529 1.00 1.00 C ATOM 781 CG2 VAL A 53 22.793 -3.413 34.612 1.00 1.00 C ATOM 0 H VAL A 53 22.632 -2.145 37.211 1.00 1.00 H new ATOM 0 HA VAL A 53 21.176 -4.486 36.405 1.00 1.00 H new ATOM 0 HB VAL A 53 24.101 -3.641 36.310 1.00 1.00 H new ATOM 0 HG11 VAL A 53 24.429 -5.586 34.807 1.00 1.00 H new ATOM 0 HG12 VAL A 53 23.927 -6.112 36.431 1.00 1.00 H new ATOM 0 HG13 VAL A 53 22.748 -6.094 35.098 1.00 1.00 H new ATOM 0 HG21 VAL A 53 23.609 -3.410 33.889 1.00 1.00 H new ATOM 0 HG22 VAL A 53 21.929 -3.919 34.182 1.00 1.00 H new ATOM 0 HG23 VAL A 53 22.525 -2.386 34.861 1.00 1.00 H new ATOM 791 N PHE A 54 23.485 -4.800 38.768 1.00 1.00 N ATOM 792 CA PHE A 54 23.897 -5.640 39.887 1.00 1.00 C ATOM 793 C PHE A 54 22.730 -5.871 40.843 1.00 1.00 C ATOM 794 O PHE A 54 22.809 -6.708 41.742 1.00 1.00 O ATOM 795 CB PHE A 54 25.053 -4.979 40.639 1.00 1.00 C ATOM 796 CG PHE A 54 26.298 -5.819 40.488 1.00 1.00 C ATOM 797 CD1 PHE A 54 26.421 -7.022 41.194 1.00 1.00 C ATOM 798 CD2 PHE A 54 27.330 -5.396 39.640 1.00 1.00 C ATOM 799 CE1 PHE A 54 27.576 -7.800 41.053 1.00 1.00 C ATOM 800 CE2 PHE A 54 28.485 -6.175 39.499 1.00 1.00 C ATOM 801 CZ PHE A 54 28.608 -7.377 40.206 1.00 1.00 C ATOM 0 H PHE A 54 24.074 -3.983 38.610 1.00 1.00 H new ATOM 0 HA PHE A 54 24.224 -6.602 39.493 1.00 1.00 H new ATOM 0 HB2 PHE A 54 25.228 -3.976 40.249 1.00 1.00 H new ATOM 0 HB3 PHE A 54 24.800 -4.871 41.694 1.00 1.00 H new ATOM 0 HD1 PHE A 54 25.625 -7.349 41.847 1.00 1.00 H new ATOM 0 HD2 PHE A 54 27.235 -4.469 39.095 1.00 1.00 H new ATOM 0 HE1 PHE A 54 27.671 -8.728 41.598 1.00 1.00 H new ATOM 0 HE2 PHE A 54 29.280 -5.849 38.845 1.00 1.00 H new ATOM 0 HZ PHE A 54 29.499 -7.978 40.098 1.00 1.00 H new ATOM 811 N ARG A 55 21.651 -5.121 40.642 1.00 1.00 N ATOM 812 CA ARG A 55 20.474 -5.253 41.493 1.00 1.00 C ATOM 813 C ARG A 55 19.498 -6.266 40.903 1.00 1.00 C ATOM 814 O ARG A 55 19.166 -7.266 41.540 1.00 1.00 O ATOM 815 CB ARG A 55 19.781 -3.897 41.638 1.00 1.00 C ATOM 816 CG ARG A 55 20.634 -2.979 42.516 1.00 1.00 C ATOM 817 CD ARG A 55 19.981 -2.836 43.891 1.00 1.00 C ATOM 818 NE ARG A 55 19.747 -4.151 44.478 1.00 1.00 N ATOM 819 CZ ARG A 55 19.214 -4.279 45.689 1.00 1.00 C ATOM 820 NH1 ARG A 55 18.889 -3.217 46.374 1.00 1.00 N ATOM 821 NH2 ARG A 55 19.015 -5.466 46.192 1.00 1.00 N ATOM 0 H ARG A 55 21.567 -4.422 39.904 1.00 1.00 H new ATOM 0 HA ARG A 55 20.794 -5.604 42.474 1.00 1.00 H new ATOM 0 HB2 ARG A 55 19.633 -3.445 40.657 1.00 1.00 H new ATOM 0 HB3 ARG A 55 18.794 -4.027 42.081 1.00 1.00 H new ATOM 0 HG2 ARG A 55 21.639 -3.388 42.620 1.00 1.00 H new ATOM 0 HG3 ARG A 55 20.735 -2.001 42.046 1.00 1.00 H new ATOM 0 HD2 ARG A 55 20.622 -2.246 44.546 1.00 1.00 H new ATOM 0 HD3 ARG A 55 19.038 -2.298 43.799 1.00 1.00 H new ATOM 0 HE ARG A 55 19.997 -4.987 43.950 1.00 1.00 H new ATOM 0 HH11 ARG A 55 19.044 -2.289 45.980 1.00 1.00 H new ATOM 0 HH12 ARG A 55 18.480 -3.315 47.303 1.00 1.00 H new ATOM 0 HH21 ARG A 55 19.268 -6.296 45.656 1.00 1.00 H new ATOM 0 HH22 ARG A 55 18.606 -5.564 47.121 1.00 1.00 H new ATOM 835 N LYS A 56 19.040 -5.999 39.684 1.00 1.00 N ATOM 836 CA LYS A 56 18.101 -6.894 39.019 1.00 1.00 C ATOM 837 C LYS A 56 18.659 -8.312 38.965 1.00 1.00 C ATOM 838 O LYS A 56 17.989 -9.269 39.356 1.00 1.00 O ATOM 839 CB LYS A 56 17.823 -6.398 37.598 1.00 1.00 C ATOM 840 CG LYS A 56 17.327 -4.951 37.649 1.00 1.00 C ATOM 841 CD LYS A 56 15.892 -4.884 37.124 1.00 1.00 C ATOM 842 CE LYS A 56 15.420 -3.430 37.113 1.00 1.00 C ATOM 843 NZ LYS A 56 13.932 -3.390 37.180 1.00 1.00 N ATOM 0 H LYS A 56 19.302 -5.177 39.140 1.00 1.00 H new ATOM 0 HA LYS A 56 17.172 -6.903 39.588 1.00 1.00 H new ATOM 0 HB2 LYS A 56 18.729 -6.462 36.996 1.00 1.00 H new ATOM 0 HB3 LYS A 56 17.077 -7.033 37.120 1.00 1.00 H new ATOM 0 HG2 LYS A 56 17.369 -4.577 38.672 1.00 1.00 H new ATOM 0 HG3 LYS A 56 17.975 -4.312 37.049 1.00 1.00 H new ATOM 0 HD2 LYS A 56 15.842 -5.301 36.118 1.00 1.00 H new ATOM 0 HD3 LYS A 56 15.235 -5.486 37.752 1.00 1.00 H new ATOM 0 HE2 LYS A 56 15.847 -2.891 37.959 1.00 1.00 H new ATOM 0 HE3 LYS A 56 15.767 -2.931 36.209 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 13.611 -2.401 37.173 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 13.534 -3.890 36.359 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 13.611 -3.852 38.055 1.00 1.00 H new ATOM 857 N LYS A 57 19.889 -8.440 38.479 1.00 1.00 N ATOM 858 CA LYS A 57 20.527 -9.748 38.378 1.00 1.00 C ATOM 859 C LYS A 57 21.023 -10.209 39.746 1.00 1.00 C ATOM 860 O LYS A 57 22.171 -10.629 39.891 1.00 1.00 O ATOM 861 CB LYS A 57 21.704 -9.682 37.403 1.00 1.00 C ATOM 862 CG LYS A 57 21.175 -9.658 35.968 1.00 1.00 C ATOM 863 CD LYS A 57 20.256 -8.450 35.781 1.00 1.00 C ATOM 864 CE LYS A 57 20.166 -8.101 34.294 1.00 1.00 C ATOM 865 NZ LYS A 57 18.799 -7.597 33.984 1.00 1.00 N ATOM 0 H LYS A 57 20.460 -7.661 38.151 1.00 1.00 H new ATOM 0 HA LYS A 57 19.791 -10.463 38.010 1.00 1.00 H new ATOM 0 HB2 LYS A 57 22.301 -8.791 37.597 1.00 1.00 H new ATOM 0 HB3 LYS A 57 22.358 -10.542 37.547 1.00 1.00 H new ATOM 0 HG2 LYS A 57 22.006 -9.608 35.264 1.00 1.00 H new ATOM 0 HG3 LYS A 57 20.631 -10.578 35.755 1.00 1.00 H new ATOM 0 HD2 LYS A 57 19.264 -8.671 36.174 1.00 1.00 H new ATOM 0 HD3 LYS A 57 20.639 -7.598 36.343 1.00 1.00 H new ATOM 0 HE2 LYS A 57 20.910 -7.345 34.041 1.00 1.00 H new ATOM 0 HE3 LYS A 57 20.387 -8.980 33.689 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 18.737 -7.360 32.973 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 18.099 -8.332 34.210 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 18.605 -6.747 34.552 1.00 1.00 H new ATOM 879 N GLY A 58 20.151 -10.125 40.745 1.00 1.00 N ATOM 880 CA GLY A 58 20.512 -10.536 42.097 1.00 1.00 C ATOM 881 C GLY A 58 20.011 -11.946 42.389 1.00 1.00 C ATOM 882 O GLY A 58 20.685 -12.931 42.085 1.00 1.00 O ATOM 0 H GLY A 58 19.197 -9.779 40.646 1.00 1.00 H new ATOM 0 HA2 GLY A 58 21.595 -10.499 42.216 1.00 1.00 H new ATOM 0 HA3 GLY A 58 20.088 -9.838 42.819 1.00 1.00 H new