USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 266 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 Set 1.1: A 40 SER OG : rot 180:sc= -0.0378 USER MOD Set 1.2: A 42 LYS NZ :NH3+ 152:sc= 1.23 (180deg=1.11) USER MOD Set 2.1: A 35 SER OG : rot -81:sc= 1.25 USER MOD Set 2.2: A 37 ASN : amide:sc= 1.12 K(o=2.4,f=-2) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc=-0.00172 X(o=-0.0017,f=-0.0017) USER MOD Single : A 38 MET CE :methyl -160:sc= -0.0967 (180deg=-0.642) USER MOD Single : A 43 ASN : amide:sc=-0.00453 K(o=-0.0045,f=-0.56) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.39 F(o=-2.2!,f=-0.39) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 GLN :FLIP amide:sc= -0.0442 F(o=-1.6!,f=-0.044) USER MOD Single : A 65 HIS :FLIP no HD1:sc= -0.0279 F(o=-0.99,f=-0.028) USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= -1.78! C(o=-1.8!,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 443 N PHE A 31 -36.261 -5.048 4.043 1.00 7.30 N ATOM 444 CA PHE A 31 -36.639 -3.665 4.262 1.00 7.33 C ATOM 445 C PHE A 31 -37.640 -3.247 3.200 1.00 7.51 C ATOM 446 O PHE A 31 -38.229 -2.177 3.275 1.00 7.81 O ATOM 447 CB PHE A 31 -35.409 -2.767 4.207 1.00 7.36 C ATOM 448 CG PHE A 31 -34.400 -3.081 5.275 1.00 7.57 C ATOM 449 CD1 PHE A 31 -34.459 -2.459 6.513 1.00 7.97 C ATOM 450 CD2 PHE A 31 -33.387 -3.992 5.036 1.00 7.70 C ATOM 451 CE1 PHE A 31 -33.525 -2.743 7.491 1.00 8.50 C ATOM 452 CE2 PHE A 31 -32.452 -4.281 6.011 1.00 8.21 C ATOM 453 CZ PHE A 31 -32.546 -3.666 7.262 1.00 8.62 C ATOM 0 HA PHE A 31 -37.093 -3.566 5.248 1.00 7.33 H new ATOM 0 HB2 PHE A 31 -34.937 -2.867 3.230 1.00 7.36 H new ATOM 0 HB3 PHE A 31 -35.721 -1.727 4.305 1.00 7.36 H new ATOM 0 HD1 PHE A 31 -35.244 -1.745 6.715 1.00 7.97 H new ATOM 0 HD2 PHE A 31 -33.326 -4.483 4.076 1.00 7.70 H new ATOM 0 HE1 PHE A 31 -33.570 -2.232 8.441 1.00 8.50 H new ATOM 0 HE2 PHE A 31 -31.653 -4.978 5.807 1.00 8.21 H new ATOM 0 HZ PHE A 31 -31.847 -3.920 8.045 1.00 8.62 H new ATOM 463 N SER A 32 -37.766 -4.107 2.193 1.00 7.60 N ATOM 464 CA SER A 32 -38.797 -4.011 1.158 1.00 8.12 C ATOM 465 C SER A 32 -39.026 -2.583 0.656 1.00 8.57 C ATOM 466 O SER A 32 -40.169 -2.130 0.544 1.00 9.15 O ATOM 467 CB SER A 32 -40.090 -4.607 1.701 1.00 8.65 C ATOM 468 OG SER A 32 -39.874 -5.938 2.149 1.00 9.33 O ATOM 0 H SER A 32 -37.144 -4.906 2.069 1.00 7.60 H new ATOM 0 HA SER A 32 -38.450 -4.573 0.291 1.00 8.12 H new ATOM 0 HB2 SER A 32 -40.462 -3.996 2.523 1.00 8.65 H new ATOM 0 HB3 SER A 32 -40.856 -4.598 0.925 1.00 8.65 H new ATOM 0 HG SER A 32 -40.713 -6.306 2.496 1.00 9.33 H new ATOM 474 N ASP A 33 -37.928 -1.884 0.358 1.00 8.53 N ATOM 475 CA ASP A 33 -37.977 -0.557 -0.269 1.00 9.12 C ATOM 476 C ASP A 33 -38.619 0.487 0.645 1.00 9.48 C ATOM 477 O ASP A 33 -38.999 1.572 0.203 1.00 10.03 O ATOM 478 CB ASP A 33 -38.721 -0.627 -1.608 1.00 9.83 C ATOM 479 CG ASP A 33 -38.002 -1.485 -2.635 1.00 10.39 C ATOM 480 OD1 ASP A 33 -37.739 -2.678 -2.354 1.00 10.68 O ATOM 481 OD2 ASP A 33 -37.689 -0.976 -3.729 1.00 10.73 O ATOM 0 H ASP A 33 -36.982 -2.219 0.543 1.00 8.53 H new ATOM 0 HA ASP A 33 -36.949 -0.243 -0.448 1.00 9.12 H new ATOM 0 HB2 ASP A 33 -39.721 -1.027 -1.443 1.00 9.83 H new ATOM 0 HB3 ASP A 33 -38.843 0.381 -2.004 1.00 9.83 H new ATOM 486 N PHE A 34 -38.721 0.161 1.926 1.00 9.37 N ATOM 487 CA PHE A 34 -39.244 1.093 2.909 1.00 9.94 C ATOM 488 C PHE A 34 -38.159 2.082 3.292 1.00 9.93 C ATOM 489 O PHE A 34 -38.363 3.292 3.268 1.00 10.33 O ATOM 490 CB PHE A 34 -39.746 0.345 4.148 1.00 9.89 C ATOM 491 CG PHE A 34 -40.980 -0.480 3.906 1.00 10.10 C ATOM 492 CD1 PHE A 34 -42.067 0.059 3.242 1.00 10.53 C ATOM 493 CD2 PHE A 34 -41.050 -1.796 4.337 1.00 10.09 C ATOM 494 CE1 PHE A 34 -43.202 -0.691 3.015 1.00 10.95 C ATOM 495 CE2 PHE A 34 -42.184 -2.553 4.114 1.00 10.50 C ATOM 496 CZ PHE A 34 -43.254 -2.013 3.466 1.00 10.92 C ATOM 0 H PHE A 34 -38.447 -0.745 2.307 1.00 9.37 H new ATOM 0 HA PHE A 34 -40.087 1.632 2.476 1.00 9.94 H new ATOM 0 HB2 PHE A 34 -38.952 -0.306 4.513 1.00 9.89 H new ATOM 0 HB3 PHE A 34 -39.954 1.068 4.937 1.00 9.89 H new ATOM 0 HD1 PHE A 34 -42.026 1.081 2.896 1.00 10.53 H new ATOM 0 HD2 PHE A 34 -40.208 -2.234 4.853 1.00 10.09 H new ATOM 0 HE1 PHE A 34 -44.044 -0.260 2.493 1.00 10.95 H new ATOM 0 HE2 PHE A 34 -42.222 -3.577 4.455 1.00 10.50 H new ATOM 0 HZ PHE A 34 -44.142 -2.606 3.301 1.00 10.92 H new ATOM 506 N SER A 35 -36.998 1.551 3.638 1.00 9.65 N ATOM 507 CA SER A 35 -35.838 2.368 3.929 1.00 9.74 C ATOM 508 C SER A 35 -34.658 1.900 3.085 1.00 9.44 C ATOM 509 O SER A 35 -33.635 2.581 2.991 1.00 9.50 O ATOM 510 CB SER A 35 -35.503 2.291 5.421 1.00 10.04 C ATOM 511 OG SER A 35 -34.443 3.168 5.762 1.00 10.16 O ATOM 0 H SER A 35 -36.836 0.548 3.724 1.00 9.65 H new ATOM 0 HA SER A 35 -36.055 3.407 3.681 1.00 9.74 H new ATOM 0 HB2 SER A 35 -36.387 2.542 6.007 1.00 10.04 H new ATOM 0 HB3 SER A 35 -35.229 1.269 5.681 1.00 10.04 H new ATOM 0 HG SER A 35 -33.587 2.752 5.530 1.00 10.16 H new ATOM 517 N ASN A 36 -34.835 0.734 2.452 1.00 9.30 N ATOM 518 CA ASN A 36 -33.800 0.105 1.627 1.00 9.24 C ATOM 519 C ASN A 36 -32.589 -0.296 2.473 1.00 8.77 C ATOM 520 O ASN A 36 -32.408 -1.476 2.768 1.00 8.94 O ATOM 521 CB ASN A 36 -33.379 1.024 0.471 1.00 9.46 C ATOM 522 CG ASN A 36 -34.455 1.155 -0.590 1.00 10.11 C ATOM 523 OD1 ASN A 36 -35.359 1.983 -0.473 1.00 10.51 O ATOM 524 ND2 ASN A 36 -34.354 0.362 -1.646 1.00 10.41 N ATOM 0 H ASN A 36 -35.703 0.200 2.499 1.00 9.30 H new ATOM 0 HA ASN A 36 -34.225 -0.802 1.197 1.00 9.24 H new ATOM 0 HB2 ASN A 36 -33.140 2.012 0.865 1.00 9.46 H new ATOM 0 HB3 ASN A 36 -32.469 0.634 0.015 1.00 9.46 H new ATOM 0 HD21 ASN A 36 -35.040 0.425 -2.399 1.00 10.41 H new ATOM 0 HD22 ASN A 36 -33.591 -0.312 -1.707 1.00 10.41 H new ATOM 531 N ASN A 37 -31.775 0.690 2.861 1.00 8.43 N ATOM 532 CA ASN A 37 -30.597 0.469 3.721 1.00 8.29 C ATOM 533 C ASN A 37 -29.530 -0.377 3.038 1.00 7.88 C ATOM 534 O ASN A 37 -28.479 -0.643 3.626 1.00 7.92 O ATOM 535 CB ASN A 37 -30.991 -0.183 5.057 1.00 8.59 C ATOM 536 CG ASN A 37 -31.605 0.801 6.034 1.00 9.45 C ATOM 537 OD1 ASN A 37 -32.223 1.787 5.640 1.00 9.82 O ATOM 538 ND2 ASN A 37 -31.427 0.547 7.320 1.00 10.00 N ATOM 0 H ASN A 37 -31.909 1.664 2.591 1.00 8.43 H new ATOM 0 HA ASN A 37 -30.176 1.455 3.914 1.00 8.29 H new ATOM 0 HB2 ASN A 37 -31.700 -0.989 4.867 1.00 8.59 H new ATOM 0 HB3 ASN A 37 -30.108 -0.634 5.510 1.00 8.59 H new ATOM 0 HD21 ASN A 37 -31.809 1.180 8.023 1.00 10.00 H new ATOM 0 HD22 ASN A 37 -30.908 -0.282 7.609 1.00 10.00 H new ATOM 545 N MET A 38 -29.799 -0.785 1.791 1.00 7.75 N ATOM 546 CA MET A 38 -28.933 -1.718 1.068 1.00 7.70 C ATOM 547 C MET A 38 -28.838 -3.033 1.839 1.00 7.11 C ATOM 548 O MET A 38 -27.902 -3.811 1.653 1.00 7.09 O ATOM 549 CB MET A 38 -27.533 -1.127 0.863 1.00 8.48 C ATOM 550 CG MET A 38 -27.523 0.164 0.058 1.00 9.45 C ATOM 551 SD MET A 38 -25.874 0.867 -0.105 1.00 10.41 S ATOM 552 CE MET A 38 -25.517 1.281 1.605 1.00 10.82 C ATOM 0 H MET A 38 -30.616 -0.480 1.261 1.00 7.75 H new ATOM 0 HA MET A 38 -29.369 -1.902 0.086 1.00 7.70 H new ATOM 0 HB2 MET A 38 -27.082 -0.940 1.837 1.00 8.48 H new ATOM 0 HB3 MET A 38 -26.908 -1.864 0.358 1.00 8.48 H new ATOM 0 HG2 MET A 38 -27.932 -0.028 -0.934 1.00 9.45 H new ATOM 0 HG3 MET A 38 -28.178 0.891 0.537 1.00 9.45 H new ATOM 0 HE1 MET A 38 -24.721 2.025 1.641 1.00 10.82 H new ATOM 0 HE2 MET A 38 -26.413 1.685 2.076 1.00 10.82 H new ATOM 0 HE3 MET A 38 -25.200 0.385 2.138 1.00 10.82 H new ATOM 562 N GLY A 39 -29.831 -3.285 2.689 1.00 6.94 N ATOM 563 CA GLY A 39 -29.768 -4.422 3.578 1.00 6.72 C ATOM 564 C GLY A 39 -29.012 -4.079 4.844 1.00 6.82 C ATOM 565 O GLY A 39 -29.477 -3.285 5.663 1.00 7.22 O ATOM 0 H GLY A 39 -30.676 -2.720 2.774 1.00 6.94 H new ATOM 0 HA2 GLY A 39 -30.777 -4.748 3.830 1.00 6.72 H new ATOM 0 HA3 GLY A 39 -29.280 -5.256 3.074 1.00 6.72 H new ATOM 569 N SER A 40 -27.836 -4.661 4.983 1.00 6.70 N ATOM 570 CA SER A 40 -26.963 -4.387 6.108 1.00 7.03 C ATOM 571 C SER A 40 -25.614 -5.048 5.881 1.00 6.75 C ATOM 572 O SER A 40 -25.455 -6.253 6.083 1.00 7.15 O ATOM 573 CB SER A 40 -27.583 -4.877 7.421 1.00 7.71 C ATOM 574 OG SER A 40 -28.008 -6.226 7.319 1.00 7.71 O ATOM 0 H SER A 40 -27.459 -5.337 4.319 1.00 6.70 H new ATOM 0 HA SER A 40 -26.827 -3.308 6.186 1.00 7.03 H new ATOM 0 HB2 SER A 40 -26.855 -4.783 8.227 1.00 7.71 H new ATOM 0 HB3 SER A 40 -28.432 -4.245 7.683 1.00 7.71 H new ATOM 0 HG SER A 40 -28.398 -6.512 8.172 1.00 7.71 H new ATOM 580 N ARG A 41 -24.655 -4.268 5.427 1.00 6.32 N ATOM 581 CA ARG A 41 -23.330 -4.786 5.150 1.00 6.15 C ATOM 582 C ARG A 41 -22.566 -4.933 6.457 1.00 6.66 C ATOM 583 O ARG A 41 -22.406 -3.964 7.200 1.00 6.86 O ATOM 584 CB ARG A 41 -22.598 -3.847 4.186 1.00 5.64 C ATOM 585 CG ARG A 41 -23.447 -3.466 2.986 1.00 5.83 C ATOM 586 CD ARG A 41 -22.849 -2.318 2.198 1.00 6.30 C ATOM 587 NE ARG A 41 -21.759 -2.746 1.315 1.00 6.60 N ATOM 588 CZ ARG A 41 -20.675 -2.014 1.058 1.00 7.29 C ATOM 589 NH1 ARG A 41 -20.457 -0.885 1.720 1.00 7.72 N ATOM 590 NH2 ARG A 41 -19.794 -2.415 0.148 1.00 7.82 N ATOM 0 H ARG A 41 -24.768 -3.271 5.242 1.00 6.32 H new ATOM 0 HA ARG A 41 -23.404 -5.766 4.678 1.00 6.15 H new ATOM 0 HB2 ARG A 41 -22.302 -2.943 4.719 1.00 5.64 H new ATOM 0 HB3 ARG A 41 -21.683 -4.328 3.841 1.00 5.64 H new ATOM 0 HG2 ARG A 41 -23.559 -4.332 2.334 1.00 5.83 H new ATOM 0 HG3 ARG A 41 -24.446 -3.190 3.324 1.00 5.83 H new ATOM 0 HD2 ARG A 41 -23.630 -1.846 1.602 1.00 6.30 H new ATOM 0 HD3 ARG A 41 -22.476 -1.563 2.890 1.00 6.30 H new ATOM 0 HE ARG A 41 -21.835 -3.661 0.870 1.00 6.60 H new ATOM 0 HH11 ARG A 41 -21.120 -0.574 2.429 1.00 7.72 H new ATOM 0 HH12 ARG A 41 -19.626 -0.329 1.520 1.00 7.72 H new ATOM 0 HH21 ARG A 41 -19.945 -3.287 -0.358 1.00 7.82 H new ATOM 0 HH22 ARG A 41 -18.966 -1.850 -0.044 1.00 7.82 H new ATOM 604 N LYS A 42 -22.097 -6.142 6.734 1.00 7.18 N ATOM 605 CA LYS A 42 -21.494 -6.456 8.027 1.00 7.95 C ATOM 606 C LYS A 42 -20.023 -6.042 8.072 1.00 7.64 C ATOM 607 O LYS A 42 -19.183 -6.769 8.601 1.00 7.95 O ATOM 608 CB LYS A 42 -21.621 -7.956 8.333 1.00 8.85 C ATOM 609 CG LYS A 42 -23.056 -8.457 8.473 1.00 9.40 C ATOM 610 CD LYS A 42 -23.675 -8.805 7.127 1.00 8.95 C ATOM 611 CE LYS A 42 -25.095 -9.332 7.272 1.00 9.61 C ATOM 612 NZ LYS A 42 -26.037 -8.297 7.774 1.00 9.98 N ATOM 0 H LYS A 42 -22.122 -6.925 6.080 1.00 7.18 H new ATOM 0 HA LYS A 42 -22.033 -5.889 8.786 1.00 7.95 H new ATOM 0 HB2 LYS A 42 -21.130 -8.518 7.539 1.00 8.85 H new ATOM 0 HB3 LYS A 42 -21.083 -8.172 9.256 1.00 8.85 H new ATOM 0 HG2 LYS A 42 -23.071 -9.336 9.117 1.00 9.40 H new ATOM 0 HG3 LYS A 42 -23.660 -7.693 8.963 1.00 9.40 H new ATOM 0 HD2 LYS A 42 -23.680 -7.920 6.491 1.00 8.95 H new ATOM 0 HD3 LYS A 42 -23.060 -9.553 6.628 1.00 8.95 H new ATOM 0 HE2 LYS A 42 -25.444 -9.699 6.306 1.00 9.61 H new ATOM 0 HE3 LYS A 42 -25.096 -10.182 7.955 1.00 9.61 H new ATOM 0 HZ1 LYS A 42 -26.996 -8.502 7.427 1.00 9.98 H new ATOM 0 HZ2 LYS A 42 -26.037 -8.303 8.814 1.00 9.98 H new ATOM 0 HZ3 LYS A 42 -25.738 -7.361 7.433 1.00 9.98 H new ATOM 626 N ASN A 43 -19.736 -4.851 7.536 1.00 7.18 N ATOM 627 CA ASN A 43 -18.368 -4.317 7.464 1.00 6.90 C ATOM 628 C ASN A 43 -17.441 -5.252 6.695 1.00 6.59 C ATOM 629 O ASN A 43 -16.728 -6.066 7.282 1.00 7.32 O ATOM 630 CB ASN A 43 -17.810 -4.024 8.866 1.00 7.86 C ATOM 631 CG ASN A 43 -18.205 -2.648 9.377 1.00 7.89 C ATOM 632 OD1 ASN A 43 -19.198 -2.066 8.934 1.00 7.84 O ATOM 633 ND2 ASN A 43 -17.447 -2.130 10.332 1.00 8.26 N ATOM 0 H ASN A 43 -20.442 -4.230 7.140 1.00 7.18 H new ATOM 0 HA ASN A 43 -18.417 -3.376 6.917 1.00 6.90 H new ATOM 0 HB2 ASN A 43 -18.169 -4.783 9.562 1.00 7.86 H new ATOM 0 HB3 ASN A 43 -16.723 -4.101 8.844 1.00 7.86 H new ATOM 0 HD21 ASN A 43 -17.677 -1.218 10.727 1.00 8.26 H new ATOM 0 HD22 ASN A 43 -16.633 -2.643 10.672 1.00 8.26 H new ATOM 640 N PRO A 44 -17.463 -5.152 5.355 1.00 5.79 N ATOM 641 CA PRO A 44 -16.610 -5.957 4.488 1.00 5.83 C ATOM 642 C PRO A 44 -15.188 -5.398 4.402 1.00 5.83 C ATOM 643 O PRO A 44 -14.925 -4.434 3.683 1.00 6.26 O ATOM 644 CB PRO A 44 -17.333 -5.866 3.144 1.00 5.35 C ATOM 645 CG PRO A 44 -17.949 -4.512 3.149 1.00 4.82 C ATOM 646 CD PRO A 44 -18.337 -4.246 4.577 1.00 5.18 C ATOM 0 HA PRO A 44 -16.476 -6.978 4.844 1.00 5.83 H new ATOM 0 HB2 PRO A 44 -16.640 -5.985 2.311 1.00 5.35 H new ATOM 0 HB3 PRO A 44 -18.088 -6.646 3.045 1.00 5.35 H new ATOM 0 HG2 PRO A 44 -17.246 -3.761 2.788 1.00 4.82 H new ATOM 0 HG3 PRO A 44 -18.819 -4.475 2.494 1.00 4.82 H new ATOM 0 HD2 PRO A 44 -18.174 -3.203 4.848 1.00 5.18 H new ATOM 0 HD3 PRO A 44 -19.391 -4.460 4.752 1.00 5.18 H new ATOM 654 N ASP A 45 -14.280 -5.997 5.154 1.00 5.59 N ATOM 655 CA ASP A 45 -12.923 -5.465 5.266 1.00 5.67 C ATOM 656 C ASP A 45 -11.909 -6.257 4.430 1.00 5.46 C ATOM 657 O ASP A 45 -11.321 -5.709 3.499 1.00 5.44 O ATOM 658 CB ASP A 45 -12.492 -5.415 6.739 1.00 6.26 C ATOM 659 CG ASP A 45 -11.100 -4.837 6.941 1.00 6.73 C ATOM 660 OD1 ASP A 45 -10.965 -3.593 6.977 1.00 7.06 O ATOM 661 OD2 ASP A 45 -10.135 -5.621 7.029 1.00 6.98 O ATOM 0 H ASP A 45 -14.451 -6.845 5.694 1.00 5.59 H new ATOM 0 HA ASP A 45 -12.939 -4.453 4.862 1.00 5.67 H new ATOM 0 HB2 ASP A 45 -13.211 -4.818 7.300 1.00 6.26 H new ATOM 0 HB3 ASP A 45 -12.523 -6.423 7.153 1.00 6.26 H new ATOM 666 N PRO A 46 -11.701 -7.566 4.711 1.00 5.77 N ATOM 667 CA PRO A 46 -10.616 -8.337 4.084 1.00 6.07 C ATOM 668 C PRO A 46 -10.887 -8.704 2.624 1.00 6.28 C ATOM 669 O PRO A 46 -10.121 -9.445 2.012 1.00 6.83 O ATOM 670 CB PRO A 46 -10.534 -9.598 4.944 1.00 6.80 C ATOM 671 CG PRO A 46 -11.913 -9.785 5.470 1.00 6.93 C ATOM 672 CD PRO A 46 -12.488 -8.402 5.645 1.00 6.33 C ATOM 0 HA PRO A 46 -9.694 -7.757 4.047 1.00 6.07 H new ATOM 0 HB2 PRO A 46 -10.214 -10.458 4.356 1.00 6.80 H new ATOM 0 HB3 PRO A 46 -9.814 -9.479 5.754 1.00 6.80 H new ATOM 0 HG2 PRO A 46 -12.517 -10.373 4.779 1.00 6.93 H new ATOM 0 HG3 PRO A 46 -11.898 -10.323 6.418 1.00 6.93 H new ATOM 0 HD2 PRO A 46 -13.551 -8.378 5.403 1.00 6.33 H new ATOM 0 HD3 PRO A 46 -12.387 -8.055 6.673 1.00 6.33 H new ATOM 680 N LEU A 47 -11.971 -8.187 2.063 1.00 6.19 N ATOM 681 CA LEU A 47 -12.293 -8.457 0.668 1.00 6.74 C ATOM 682 C LEU A 47 -12.381 -7.160 -0.127 1.00 6.79 C ATOM 683 O LEU A 47 -12.727 -7.159 -1.306 1.00 7.54 O ATOM 684 CB LEU A 47 -13.575 -9.328 0.517 1.00 7.04 C ATOM 685 CG LEU A 47 -14.926 -8.822 1.103 1.00 7.00 C ATOM 686 CD1 LEU A 47 -14.872 -8.630 2.612 1.00 6.92 C ATOM 687 CD2 LEU A 47 -15.400 -7.551 0.413 1.00 7.53 C ATOM 0 H LEU A 47 -12.637 -7.584 2.546 1.00 6.19 H new ATOM 0 HA LEU A 47 -11.477 -9.047 0.249 1.00 6.74 H new ATOM 0 HB2 LEU A 47 -13.727 -9.501 -0.548 1.00 7.04 H new ATOM 0 HB3 LEU A 47 -13.366 -10.297 0.971 1.00 7.04 H new ATOM 0 HG LEU A 47 -15.656 -9.607 0.904 1.00 7.00 H new ATOM 0 HD11 LEU A 47 -15.839 -8.276 2.969 1.00 6.92 H new ATOM 0 HD12 LEU A 47 -14.634 -9.579 3.091 1.00 6.92 H new ATOM 0 HD13 LEU A 47 -14.104 -7.896 2.858 1.00 6.92 H new ATOM 0 HD21 LEU A 47 -16.345 -7.230 0.851 1.00 7.53 H new ATOM 0 HD22 LEU A 47 -14.655 -6.766 0.544 1.00 7.53 H new ATOM 0 HD23 LEU A 47 -15.540 -7.745 -0.651 1.00 7.53 H new ATOM 699 N ALA A 48 -12.009 -6.063 0.515 1.00 6.28 N ATOM 700 CA ALA A 48 -12.072 -4.751 -0.107 1.00 6.64 C ATOM 701 C ALA A 48 -10.698 -4.366 -0.623 1.00 6.21 C ATOM 702 O ALA A 48 -10.237 -3.244 -0.425 1.00 6.37 O ATOM 703 CB ALA A 48 -12.596 -3.716 0.878 1.00 7.26 C ATOM 0 H ALA A 48 -11.658 -6.057 1.473 1.00 6.28 H new ATOM 0 HA ALA A 48 -12.764 -4.787 -0.948 1.00 6.64 H new ATOM 0 HB1 ALA A 48 -12.636 -2.740 0.394 1.00 7.26 H new ATOM 0 HB2 ALA A 48 -13.596 -3.999 1.206 1.00 7.26 H new ATOM 0 HB3 ALA A 48 -11.932 -3.666 1.741 1.00 7.26 H new ATOM 709 N THR A 49 -10.053 -5.324 -1.290 1.00 5.97 N ATOM 710 CA THR A 49 -8.696 -5.157 -1.795 1.00 5.78 C ATOM 711 C THR A 49 -7.687 -5.178 -0.632 1.00 5.51 C ATOM 712 O THR A 49 -6.492 -4.943 -0.820 1.00 5.78 O ATOM 713 CB THR A 49 -8.577 -3.859 -2.629 1.00 5.98 C ATOM 714 OG1 THR A 49 -9.654 -3.802 -3.580 1.00 6.42 O ATOM 715 CG2 THR A 49 -7.251 -3.786 -3.373 1.00 6.50 C ATOM 0 H THR A 49 -10.460 -6.237 -1.494 1.00 5.97 H new ATOM 0 HA THR A 49 -8.462 -5.992 -2.456 1.00 5.78 H new ATOM 0 HB THR A 49 -8.628 -3.014 -1.942 1.00 5.98 H new ATOM 0 HG1 THR A 49 -9.581 -2.980 -4.108 1.00 6.42 H new ATOM 0 HG21 THR A 49 -7.206 -2.860 -3.947 1.00 6.50 H new ATOM 0 HG22 THR A 49 -6.430 -3.809 -2.656 1.00 6.50 H new ATOM 0 HG23 THR A 49 -7.166 -4.636 -4.049 1.00 6.50 H new ATOM 723 N GLU A 50 -8.203 -5.461 0.572 1.00 5.40 N ATOM 724 CA GLU A 50 -7.388 -5.719 1.767 1.00 5.68 C ATOM 725 C GLU A 50 -6.745 -4.445 2.304 1.00 5.52 C ATOM 726 O GLU A 50 -7.116 -3.949 3.370 1.00 5.73 O ATOM 727 CB GLU A 50 -6.300 -6.755 1.473 1.00 6.30 C ATOM 728 CG GLU A 50 -6.831 -8.124 1.091 1.00 7.02 C ATOM 729 CD GLU A 50 -5.718 -9.084 0.735 1.00 8.02 C ATOM 730 OE1 GLU A 50 -5.080 -9.627 1.658 1.00 8.40 O ATOM 731 OE2 GLU A 50 -5.488 -9.313 -0.473 1.00 8.59 O ATOM 0 H GLU A 50 -9.207 -5.518 0.745 1.00 5.40 H new ATOM 0 HA GLU A 50 -8.062 -6.109 2.529 1.00 5.68 H new ATOM 0 HB2 GLU A 50 -5.670 -6.384 0.665 1.00 6.30 H new ATOM 0 HB3 GLU A 50 -5.664 -6.857 2.352 1.00 6.30 H new ATOM 0 HG2 GLU A 50 -7.411 -8.532 1.919 1.00 7.02 H new ATOM 0 HG3 GLU A 50 -7.510 -8.026 0.244 1.00 7.02 H new ATOM 738 N GLU A 51 -5.776 -3.928 1.560 1.00 5.43 N ATOM 739 CA GLU A 51 -5.050 -2.732 1.954 1.00 5.45 C ATOM 740 C GLU A 51 -5.957 -1.520 1.889 1.00 5.48 C ATOM 741 O GLU A 51 -5.982 -0.698 2.803 1.00 5.85 O ATOM 742 CB GLU A 51 -3.862 -2.515 1.019 1.00 5.47 C ATOM 743 CG GLU A 51 -2.943 -3.716 0.890 1.00 6.03 C ATOM 744 CD GLU A 51 -1.899 -3.521 -0.190 1.00 6.79 C ATOM 745 OE1 GLU A 51 -2.205 -3.777 -1.368 1.00 7.46 O ATOM 746 OE2 GLU A 51 -0.770 -3.099 0.136 1.00 6.93 O ATOM 0 H GLU A 51 -5.474 -4.325 0.671 1.00 5.43 H new ATOM 0 HA GLU A 51 -4.696 -2.864 2.977 1.00 5.45 H new ATOM 0 HB2 GLU A 51 -4.236 -2.250 0.030 1.00 5.47 H new ATOM 0 HB3 GLU A 51 -3.282 -1.665 1.378 1.00 5.47 H new ATOM 0 HG2 GLU A 51 -2.448 -3.897 1.844 1.00 6.03 H new ATOM 0 HG3 GLU A 51 -3.535 -4.603 0.665 1.00 6.03 H new ATOM 753 N VAL A 52 -6.726 -1.449 0.805 1.00 5.42 N ATOM 754 CA VAL A 52 -7.532 -0.277 0.493 1.00 5.86 C ATOM 755 C VAL A 52 -6.626 0.950 0.366 1.00 6.11 C ATOM 756 O VAL A 52 -6.497 1.743 1.301 1.00 6.55 O ATOM 757 CB VAL A 52 -8.632 -0.019 1.549 1.00 6.43 C ATOM 758 CG1 VAL A 52 -9.527 1.135 1.123 1.00 6.99 C ATOM 759 CG2 VAL A 52 -9.460 -1.271 1.796 1.00 6.80 C ATOM 0 H VAL A 52 -6.806 -2.202 0.121 1.00 5.42 H new ATOM 0 HA VAL A 52 -8.037 -0.467 -0.454 1.00 5.86 H new ATOM 0 HB VAL A 52 -8.140 0.251 2.483 1.00 6.43 H new ATOM 0 HG11 VAL A 52 -10.294 1.299 1.880 1.00 6.99 H new ATOM 0 HG12 VAL A 52 -8.927 2.038 1.012 1.00 6.99 H new ATOM 0 HG13 VAL A 52 -10.002 0.895 0.172 1.00 6.99 H new ATOM 0 HG21 VAL A 52 -10.225 -1.060 2.543 1.00 6.80 H new ATOM 0 HG22 VAL A 52 -9.936 -1.581 0.866 1.00 6.80 H new ATOM 0 HG23 VAL A 52 -8.812 -2.070 2.156 1.00 6.80 H new ATOM 769 N PRO A 53 -5.955 1.091 -0.788 1.00 6.09 N ATOM 770 CA PRO A 53 -5.007 2.178 -1.025 1.00 6.51 C ATOM 771 C PRO A 53 -5.688 3.540 -1.029 1.00 6.99 C ATOM 772 O PRO A 53 -6.349 3.911 -2.002 1.00 7.85 O ATOM 773 CB PRO A 53 -4.411 1.869 -2.407 1.00 6.60 C ATOM 774 CG PRO A 53 -4.787 0.454 -2.694 1.00 6.37 C ATOM 775 CD PRO A 53 -6.072 0.210 -1.960 1.00 6.00 C ATOM 0 HA PRO A 53 -4.254 2.232 -0.238 1.00 6.51 H new ATOM 0 HB2 PRO A 53 -4.809 2.543 -3.166 1.00 6.60 H new ATOM 0 HB3 PRO A 53 -3.328 1.995 -2.405 1.00 6.60 H new ATOM 0 HG2 PRO A 53 -4.913 0.293 -3.765 1.00 6.37 H new ATOM 0 HG3 PRO A 53 -4.009 -0.232 -2.358 1.00 6.37 H new ATOM 0 HD2 PRO A 53 -6.939 0.462 -2.570 1.00 6.00 H new ATOM 0 HD3 PRO A 53 -6.179 -0.835 -1.670 1.00 6.00 H new ATOM 783 N ASN A 54 -5.535 4.256 0.081 1.00 6.65 N ATOM 784 CA ASN A 54 -6.095 5.595 0.249 1.00 7.32 C ATOM 785 C ASN A 54 -7.616 5.558 0.262 1.00 7.87 C ATOM 786 O ASN A 54 -8.263 5.669 -0.778 1.00 8.62 O ATOM 787 CB ASN A 54 -5.600 6.561 -0.837 1.00 7.53 C ATOM 788 CG ASN A 54 -4.112 6.852 -0.754 1.00 7.80 C ATOM 789 OD1 ASN A 54 -3.555 6.812 0.448 1.00 7.76 O flip ATOM 790 ND2 ASN A 54 -3.464 7.109 -1.771 1.00 8.37 N flip ATOM 0 H ASN A 54 -5.017 3.923 0.894 1.00 6.65 H new ATOM 0 HA ASN A 54 -5.747 5.964 1.213 1.00 7.32 H new ATOM 0 HB2 ASN A 54 -5.826 6.141 -1.817 1.00 7.53 H new ATOM 0 HB3 ASN A 54 -6.151 7.498 -0.757 1.00 7.53 H new ATOM 0 HD21 ASN A 54 -3.928 7.131 -2.679 1.00 8.37 H new ATOM 0 HD22 ASN A 54 -2.464 7.300 -1.704 1.00 8.37 H new ATOM 797 N GLN A 55 -8.185 5.386 1.448 1.00 7.71 N ATOM 798 CA GLN A 55 -9.631 5.387 1.599 1.00 8.46 C ATOM 799 C GLN A 55 -10.204 6.727 1.161 1.00 8.71 C ATOM 800 O GLN A 55 -11.232 6.787 0.487 1.00 9.31 O ATOM 801 CB GLN A 55 -10.021 5.108 3.049 1.00 9.37 C ATOM 802 CG GLN A 55 -9.624 3.726 3.535 1.00 9.49 C ATOM 803 CD GLN A 55 -10.086 3.463 4.950 1.00 9.90 C ATOM 804 OE1 GLN A 55 -11.198 2.983 5.177 1.00 10.49 O ATOM 805 NE2 GLN A 55 -9.238 3.778 5.916 1.00 9.79 N ATOM 0 H GLN A 55 -7.668 5.245 2.316 1.00 7.71 H new ATOM 0 HA GLN A 55 -10.041 4.598 0.968 1.00 8.46 H new ATOM 0 HB2 GLN A 55 -9.556 5.856 3.691 1.00 9.37 H new ATOM 0 HB3 GLN A 55 -11.100 5.224 3.154 1.00 9.37 H new ATOM 0 HG2 GLN A 55 -10.048 2.973 2.870 1.00 9.49 H new ATOM 0 HG3 GLN A 55 -8.540 3.622 3.483 1.00 9.49 H new ATOM 0 HE21 GLN A 55 -8.326 4.173 5.686 1.00 9.79 H new ATOM 0 HE22 GLN A 55 -9.496 3.625 6.891 1.00 9.79 H new ATOM 814 N GLU A 56 -9.516 7.799 1.541 1.00 8.44 N ATOM 815 CA GLU A 56 -9.917 9.145 1.168 1.00 8.86 C ATOM 816 C GLU A 56 -8.753 9.857 0.491 1.00 8.25 C ATOM 817 O GLU A 56 -7.750 9.223 0.156 1.00 8.21 O ATOM 818 CB GLU A 56 -10.396 9.925 2.403 1.00 9.28 C ATOM 819 CG GLU A 56 -11.614 9.298 3.064 1.00 10.30 C ATOM 820 CD GLU A 56 -12.047 10.021 4.318 1.00 10.82 C ATOM 821 OE1 GLU A 56 -12.861 10.961 4.215 1.00 11.07 O ATOM 822 OE2 GLU A 56 -11.557 9.669 5.413 1.00 11.15 O ATOM 0 H GLU A 56 -8.672 7.757 2.112 1.00 8.44 H new ATOM 0 HA GLU A 56 -10.748 9.090 0.465 1.00 8.86 H new ATOM 0 HB2 GLU A 56 -9.584 9.981 3.128 1.00 9.28 H new ATOM 0 HB3 GLU A 56 -10.634 10.948 2.111 1.00 9.28 H new ATOM 0 HG2 GLU A 56 -12.441 9.289 2.354 1.00 10.30 H new ATOM 0 HG3 GLU A 56 -11.392 8.259 3.309 1.00 10.30 H new ATOM 829 N GLN A 57 -8.889 11.159 0.284 1.00 8.02 N ATOM 830 CA GLN A 57 -7.861 11.928 -0.409 1.00 7.71 C ATOM 831 C GLN A 57 -6.593 12.023 0.424 1.00 6.84 C ATOM 832 O GLN A 57 -6.534 12.782 1.392 1.00 6.77 O ATOM 833 CB GLN A 57 -8.344 13.341 -0.738 1.00 8.64 C ATOM 834 CG GLN A 57 -9.597 13.379 -1.590 1.00 9.62 C ATOM 835 CD GLN A 57 -9.916 14.777 -2.072 1.00 10.46 C ATOM 836 OE1 GLN A 57 -8.879 15.563 -2.320 1.00 10.72 O flip ATOM 837 NE2 GLN A 57 -11.079 15.144 -2.235 1.00 11.09 N flip ATOM 0 H GLN A 57 -9.697 11.705 0.584 1.00 8.02 H new ATOM 0 HA GLN A 57 -7.647 11.400 -1.338 1.00 7.71 H new ATOM 0 HB2 GLN A 57 -8.533 13.876 0.193 1.00 8.64 H new ATOM 0 HB3 GLN A 57 -7.548 13.875 -1.256 1.00 8.64 H new ATOM 0 HG2 GLN A 57 -9.471 12.720 -2.449 1.00 9.62 H new ATOM 0 HG3 GLN A 57 -10.438 12.994 -1.014 1.00 9.62 H new ATOM 0 HE21 GLN A 57 -11.848 14.506 -2.032 1.00 11.09 H new ATOM 0 HE22 GLN A 57 -11.274 16.086 -2.574 1.00 11.09 H new ATOM 846 N ILE A 58 -5.589 11.246 0.046 1.00 6.43 N ATOM 847 CA ILE A 58 -4.288 11.308 0.691 1.00 5.79 C ATOM 848 C ILE A 58 -3.221 11.622 -0.352 1.00 5.74 C ATOM 849 O ILE A 58 -2.710 10.728 -1.023 1.00 5.48 O ATOM 850 CB ILE A 58 -3.931 9.985 1.416 1.00 5.36 C ATOM 851 CG1 ILE A 58 -4.999 9.628 2.458 1.00 5.76 C ATOM 852 CG2 ILE A 58 -2.564 10.082 2.080 1.00 5.36 C ATOM 853 CD1 ILE A 58 -5.129 10.644 3.579 1.00 6.29 C ATOM 0 H ILE A 58 -5.652 10.562 -0.708 1.00 6.43 H new ATOM 0 HA ILE A 58 -4.328 12.095 1.444 1.00 5.79 H new ATOM 0 HB ILE A 58 -3.898 9.194 0.667 1.00 5.36 H new ATOM 0 HG12 ILE A 58 -5.962 9.529 1.957 1.00 5.76 H new ATOM 0 HG13 ILE A 58 -4.762 8.655 2.888 1.00 5.76 H new ATOM 0 HG21 ILE A 58 -2.336 9.142 2.582 1.00 5.36 H new ATOM 0 HG22 ILE A 58 -1.805 10.283 1.323 1.00 5.36 H new ATOM 0 HG23 ILE A 58 -2.571 10.891 2.810 1.00 5.36 H new ATOM 0 HD11 ILE A 58 -5.904 10.321 4.275 1.00 6.29 H new ATOM 0 HD12 ILE A 58 -4.179 10.727 4.107 1.00 6.29 H new ATOM 0 HD13 ILE A 58 -5.398 11.614 3.161 1.00 6.29 H new ATOM 865 N PRO A 59 -2.906 12.911 -0.525 1.00 6.40 N ATOM 866 CA PRO A 59 -1.943 13.368 -1.518 1.00 6.85 C ATOM 867 C PRO A 59 -0.505 13.286 -1.008 1.00 6.63 C ATOM 868 O PRO A 59 0.438 13.607 -1.734 1.00 7.28 O ATOM 869 CB PRO A 59 -2.337 14.837 -1.754 1.00 7.95 C ATOM 870 CG PRO A 59 -3.467 15.134 -0.809 1.00 8.02 C ATOM 871 CD PRO A 59 -3.473 14.037 0.217 1.00 7.12 C ATOM 0 HA PRO A 59 -1.968 12.755 -2.419 1.00 6.85 H new ATOM 0 HB2 PRO A 59 -1.492 15.500 -1.568 1.00 7.95 H new ATOM 0 HB3 PRO A 59 -2.644 14.995 -2.788 1.00 7.95 H new ATOM 0 HG2 PRO A 59 -3.330 16.106 -0.335 1.00 8.02 H new ATOM 0 HG3 PRO A 59 -4.417 15.171 -1.342 1.00 8.02 H new ATOM 0 HD2 PRO A 59 -2.872 14.293 1.089 1.00 7.12 H new ATOM 0 HD3 PRO A 59 -4.479 13.822 0.576 1.00 7.12 H new ATOM 879 N GLU A 60 -0.362 12.886 0.261 1.00 5.93 N ATOM 880 CA GLU A 60 0.943 12.749 0.917 1.00 5.88 C ATOM 881 C GLU A 60 1.656 14.100 1.024 1.00 5.80 C ATOM 882 O GLU A 60 2.856 14.157 1.311 1.00 5.92 O ATOM 883 CB GLU A 60 1.824 11.742 0.169 1.00 5.78 C ATOM 884 CG GLU A 60 1.161 10.386 -0.028 1.00 5.71 C ATOM 885 CD GLU A 60 2.087 9.362 -0.656 1.00 6.20 C ATOM 886 OE1 GLU A 60 2.273 9.394 -1.889 1.00 6.44 O ATOM 887 OE2 GLU A 60 2.628 8.515 0.085 1.00 6.61 O ATOM 0 H GLU A 60 -1.150 12.648 0.863 1.00 5.93 H new ATOM 0 HA GLU A 60 0.767 12.377 1.926 1.00 5.88 H new ATOM 0 HB2 GLU A 60 2.087 12.154 -0.805 1.00 5.78 H new ATOM 0 HB3 GLU A 60 2.755 11.606 0.719 1.00 5.78 H new ATOM 0 HG2 GLU A 60 0.815 10.013 0.936 1.00 5.71 H new ATOM 0 HG3 GLU A 60 0.280 10.506 -0.658 1.00 5.71 H new ATOM 894 N GLU A 61 0.892 15.175 0.810 1.00 5.98 N ATOM 895 CA GLU A 61 1.399 16.550 0.849 1.00 6.40 C ATOM 896 C GLU A 61 2.382 16.828 -0.289 1.00 6.67 C ATOM 897 O GLU A 61 2.107 17.640 -1.164 1.00 7.45 O ATOM 898 CB GLU A 61 2.034 16.871 2.206 1.00 6.95 C ATOM 899 CG GLU A 61 1.025 17.214 3.298 1.00 7.52 C ATOM 900 CD GLU A 61 -0.095 16.199 3.430 1.00 8.17 C ATOM 901 OE1 GLU A 61 -1.089 16.309 2.679 1.00 8.32 O ATOM 902 OE2 GLU A 61 0.005 15.297 4.291 1.00 8.72 O ATOM 0 H GLU A 61 -0.105 15.115 0.603 1.00 5.98 H new ATOM 0 HA GLU A 61 0.542 17.209 0.711 1.00 6.40 H new ATOM 0 HB2 GLU A 61 2.627 16.016 2.529 1.00 6.95 H new ATOM 0 HB3 GLU A 61 2.721 17.708 2.085 1.00 6.95 H new ATOM 0 HG2 GLU A 61 1.547 17.293 4.252 1.00 7.52 H new ATOM 0 HG3 GLU A 61 0.594 18.193 3.089 1.00 7.52 H new ATOM 909 N GLY A 62 3.517 16.143 -0.281 1.00 6.22 N ATOM 910 CA GLY A 62 4.504 16.350 -1.321 1.00 6.69 C ATOM 911 C GLY A 62 5.860 16.740 -0.776 1.00 6.92 C ATOM 912 O GLY A 62 6.678 17.326 -1.488 1.00 7.40 O ATOM 0 H GLY A 62 3.771 15.451 0.424 1.00 6.22 H new ATOM 0 HA2 GLY A 62 4.603 15.437 -1.908 1.00 6.69 H new ATOM 0 HA3 GLY A 62 4.153 17.128 -1.999 1.00 6.69 H new ATOM 916 N PHE A 63 6.112 16.408 0.485 1.00 6.81 N ATOM 917 CA PHE A 63 7.409 16.671 1.100 1.00 7.27 C ATOM 918 C PHE A 63 8.291 15.430 1.028 1.00 6.90 C ATOM 919 O PHE A 63 9.218 15.262 1.821 1.00 7.34 O ATOM 920 CB PHE A 63 7.246 17.113 2.560 1.00 8.02 C ATOM 921 CG PHE A 63 6.508 16.132 3.433 1.00 7.85 C ATOM 922 CD1 PHE A 63 5.125 16.179 3.545 1.00 7.70 C ATOM 923 CD2 PHE A 63 7.197 15.154 4.129 1.00 8.09 C ATOM 924 CE1 PHE A 63 4.450 15.270 4.338 1.00 7.74 C ATOM 925 CE2 PHE A 63 6.527 14.246 4.924 1.00 8.21 C ATOM 926 CZ PHE A 63 5.137 14.344 5.063 1.00 8.00 C ATOM 0 H PHE A 63 5.436 15.957 1.102 1.00 6.81 H new ATOM 0 HA PHE A 63 7.886 17.480 0.547 1.00 7.27 H new ATOM 0 HB2 PHE A 63 8.234 17.287 2.986 1.00 8.02 H new ATOM 0 HB3 PHE A 63 6.718 18.066 2.581 1.00 8.02 H new ATOM 0 HD1 PHE A 63 4.571 16.934 3.007 1.00 7.70 H new ATOM 0 HD2 PHE A 63 8.273 15.101 4.049 1.00 8.09 H new ATOM 0 HE1 PHE A 63 3.371 15.294 4.383 1.00 7.74 H new ATOM 0 HE2 PHE A 63 7.071 13.466 5.435 1.00 8.21 H new ATOM 0 HZ PHE A 63 4.612 13.688 5.742 1.00 8.00 H new ATOM 936 N ILE A 64 7.996 14.571 0.060 1.00 6.31 N ATOM 937 CA ILE A 64 8.701 13.308 -0.103 1.00 6.14 C ATOM 938 C ILE A 64 10.174 13.541 -0.419 1.00 6.65 C ATOM 939 O ILE A 64 10.553 13.790 -1.567 1.00 6.98 O ATOM 940 CB ILE A 64 8.059 12.455 -1.220 1.00 5.61 C ATOM 941 CG1 ILE A 64 6.564 12.272 -0.941 1.00 5.10 C ATOM 942 CG2 ILE A 64 8.750 11.103 -1.328 1.00 5.86 C ATOM 943 CD1 ILE A 64 5.797 11.657 -2.093 1.00 5.02 C ATOM 0 H ILE A 64 7.263 14.731 -0.632 1.00 6.31 H new ATOM 0 HA ILE A 64 8.624 12.768 0.841 1.00 6.14 H new ATOM 0 HB ILE A 64 8.180 12.974 -2.171 1.00 5.61 H new ATOM 0 HG12 ILE A 64 6.443 11.643 -0.059 1.00 5.10 H new ATOM 0 HG13 ILE A 64 6.127 13.242 -0.703 1.00 5.10 H new ATOM 0 HG21 ILE A 64 8.283 10.518 -2.120 1.00 5.86 H new ATOM 0 HG22 ILE A 64 9.805 11.251 -1.560 1.00 5.86 H new ATOM 0 HG23 ILE A 64 8.658 10.571 -0.381 1.00 5.86 H new ATOM 0 HD11 ILE A 64 4.746 11.559 -1.820 1.00 5.02 H new ATOM 0 HD12 ILE A 64 5.886 12.296 -2.972 1.00 5.02 H new ATOM 0 HD13 ILE A 64 6.206 10.672 -2.318 1.00 5.02 H new ATOM 955 N HIS A 65 10.989 13.487 0.619 1.00 6.99 N ATOM 956 CA HIS A 65 12.415 13.716 0.485 1.00 7.71 C ATOM 957 C HIS A 65 13.102 12.441 -0.003 1.00 7.41 C ATOM 958 O HIS A 65 12.942 11.380 0.594 1.00 7.99 O ATOM 959 CB HIS A 65 13.019 14.198 1.818 1.00 8.57 C ATOM 960 CG HIS A 65 12.989 13.188 2.937 1.00 9.17 C ATOM 961 ND1 HIS A 65 12.027 12.317 3.334 1.00 9.64 N flip ATOM 962 CD2 HIS A 65 14.039 13.003 3.802 1.00 9.60 C flip ATOM 963 CE1 HIS A 65 12.520 11.621 4.409 1.00 10.31 C flip ATOM 964 NE2 HIS A 65 13.739 12.056 4.669 1.00 10.28 N flip ATOM 0 H HIS A 65 10.684 13.285 1.571 1.00 6.99 H new ATOM 0 HA HIS A 65 12.579 14.501 -0.253 1.00 7.71 H new ATOM 0 HB2 HIS A 65 14.054 14.494 1.644 1.00 8.57 H new ATOM 0 HB3 HIS A 65 12.482 15.090 2.140 1.00 8.57 H new ATOM 0 HD2 HIS A 65 14.970 13.550 3.776 1.00 9.60 H new ATOM 0 HE1 HIS A 65 11.998 10.847 4.952 1.00 10.31 H new ATOM 0 HE2 HIS A 65 14.346 11.717 5.415 1.00 10.28 H new ATOM 973 N THR A 66 13.854 12.542 -1.093 1.00 6.67 N ATOM 974 CA THR A 66 14.488 11.366 -1.687 1.00 6.47 C ATOM 975 C THR A 66 15.281 11.716 -2.950 1.00 6.60 C ATOM 976 O THR A 66 16.252 11.035 -3.277 1.00 6.62 O ATOM 977 CB THR A 66 13.444 10.266 -2.006 1.00 6.64 C ATOM 978 OG1 THR A 66 14.090 9.086 -2.502 1.00 7.18 O ATOM 979 CG2 THR A 66 12.410 10.752 -3.016 1.00 6.82 C ATOM 0 H THR A 66 14.040 13.418 -1.582 1.00 6.67 H new ATOM 0 HA THR A 66 15.189 10.982 -0.945 1.00 6.47 H new ATOM 0 HB THR A 66 12.927 10.028 -1.076 1.00 6.64 H new ATOM 0 HG1 THR A 66 13.416 8.402 -2.697 1.00 7.18 H new ATOM 0 HG21 THR A 66 11.694 9.955 -3.216 1.00 6.82 H new ATOM 0 HG22 THR A 66 11.886 11.618 -2.612 1.00 6.82 H new ATOM 0 HG23 THR A 66 12.910 11.031 -3.943 1.00 6.82 H new ATOM 987 N GLN A 67 14.890 12.787 -3.642 1.00 6.89 N ATOM 988 CA GLN A 67 15.577 13.197 -4.867 1.00 7.37 C ATOM 989 C GLN A 67 17.032 13.567 -4.583 1.00 7.24 C ATOM 990 O GLN A 67 17.897 13.425 -5.447 1.00 7.66 O ATOM 991 CB GLN A 67 14.842 14.364 -5.535 1.00 8.01 C ATOM 992 CG GLN A 67 13.446 14.003 -6.033 1.00 8.35 C ATOM 993 CD GLN A 67 13.450 12.977 -7.158 1.00 9.02 C ATOM 994 OE1 GLN A 67 14.338 12.130 -7.253 1.00 9.58 O ATOM 995 NE2 GLN A 67 12.455 13.046 -8.027 1.00 9.24 N ATOM 0 H GLN A 67 14.106 13.383 -3.377 1.00 6.89 H new ATOM 0 HA GLN A 67 15.573 12.351 -5.554 1.00 7.37 H new ATOM 0 HB2 GLN A 67 14.763 15.187 -4.825 1.00 8.01 H new ATOM 0 HB3 GLN A 67 15.436 14.723 -6.375 1.00 8.01 H new ATOM 0 HG2 GLN A 67 12.861 13.615 -5.200 1.00 8.35 H new ATOM 0 HG3 GLN A 67 12.947 14.908 -6.379 1.00 8.35 H new ATOM 0 HE21 GLN A 67 11.734 13.760 -7.921 1.00 9.24 H new ATOM 0 HE22 GLN A 67 12.409 12.386 -8.803 1.00 9.24 H new