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 32 SER OG : rot -82:sc= 0.699 USER MOD Set 1.2: A 37 ASN : amide:sc= 0.711 K(o=1.4,f=0.3) USER MOD Single : A 35 SER OG : rot 86:sc= 0.929 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 38 MET CE :methyl 166:sc= -0.0546 (180deg=-0.348) USER MOD Single : A 40 SER OG : rot 180:sc= 0.53 USER MOD Single : A 42 LYS NZ :NH3+ -163:sc= -0.0602 (180deg=-0.376) USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 49 THR OG1 : rot 14:sc= 0.446 USER MOD Single : A 54 ASN : amide:sc= -0.0698 K(o=-0.07,f=-4.9!) USER MOD Single : A 55 GLN :FLIP amide:sc= -0.0128 F(o=-1.3!,f=-0.013) USER MOD Single : A 57 GLN :FLIP amide:sc= -0.0237 F(o=-1.3!,f=-0.024) USER MOD Single : A 65 HIS :FLIP no HD1:sc= -0.648 F(o=-2.2!,f=-0.65) USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.286 USER MOD Single : A 67 GLN : amide:sc= 0.557 K(o=0.56,f=0) USER MOD ----------------------------------------------------------------- ATOM 443 N PHE A 31 -30.470 3.855 -14.814 1.00 7.30 N ATOM 444 CA PHE A 31 -30.171 5.246 -14.506 1.00 7.33 C ATOM 445 C PHE A 31 -29.589 5.262 -13.123 1.00 7.51 C ATOM 446 O PHE A 31 -28.397 5.506 -12.915 1.00 7.81 O ATOM 447 CB PHE A 31 -31.436 6.111 -14.566 1.00 7.36 C ATOM 448 CG PHE A 31 -32.048 6.190 -15.936 1.00 7.57 C ATOM 449 CD1 PHE A 31 -31.451 6.952 -16.926 1.00 7.70 C ATOM 450 CD2 PHE A 31 -33.219 5.512 -16.233 1.00 7.97 C ATOM 451 CE1 PHE A 31 -32.013 7.041 -18.185 1.00 8.21 C ATOM 452 CE2 PHE A 31 -33.786 5.596 -17.487 1.00 8.50 C ATOM 453 CZ PHE A 31 -33.177 6.311 -18.470 1.00 8.62 C ATOM 0 HA PHE A 31 -29.474 5.660 -15.234 1.00 7.33 H new ATOM 0 HB2 PHE A 31 -32.173 5.710 -13.871 1.00 7.36 H new ATOM 0 HB3 PHE A 31 -31.193 7.118 -14.227 1.00 7.36 H new ATOM 0 HD1 PHE A 31 -30.535 7.483 -16.712 1.00 7.70 H new ATOM 0 HD2 PHE A 31 -33.694 4.910 -15.473 1.00 7.97 H new ATOM 0 HE1 PHE A 31 -31.561 7.666 -18.942 1.00 8.21 H new ATOM 0 HE2 PHE A 31 -34.719 5.091 -17.689 1.00 8.50 H new ATOM 0 HZ PHE A 31 -33.588 6.317 -19.469 1.00 8.62 H new ATOM 463 N SER A 32 -30.469 4.971 -12.202 1.00 7.60 N ATOM 464 CA SER A 32 -30.132 4.564 -10.862 1.00 8.12 C ATOM 465 C SER A 32 -31.423 4.414 -10.105 1.00 8.57 C ATOM 466 O SER A 32 -32.018 3.341 -10.148 1.00 9.15 O ATOM 467 CB SER A 32 -29.154 5.522 -10.184 1.00 8.65 C ATOM 468 OG SER A 32 -29.587 6.870 -10.259 1.00 9.33 O ATOM 0 H SER A 32 -31.474 5.012 -12.369 1.00 7.60 H new ATOM 0 HA SER A 32 -29.601 3.612 -10.882 1.00 8.12 H new ATOM 0 HB2 SER A 32 -29.035 5.238 -9.138 1.00 8.65 H new ATOM 0 HB3 SER A 32 -28.174 5.430 -10.652 1.00 8.65 H new ATOM 0 HG SER A 32 -29.342 7.244 -11.131 1.00 9.33 H new ATOM 474 N ASP A 33 -31.874 5.499 -9.472 1.00 8.53 N ATOM 475 CA ASP A 33 -33.225 5.592 -8.909 1.00 9.12 C ATOM 476 C ASP A 33 -33.429 4.663 -7.710 1.00 9.48 C ATOM 477 O ASP A 33 -33.954 5.069 -6.678 1.00 10.03 O ATOM 478 CB ASP A 33 -34.252 5.279 -9.996 1.00 9.83 C ATOM 479 CG ASP A 33 -34.202 6.259 -11.152 1.00 10.39 C ATOM 480 OD1 ASP A 33 -34.676 7.403 -10.992 1.00 10.68 O ATOM 481 OD2 ASP A 33 -33.678 5.898 -12.227 1.00 10.73 O ATOM 0 H ASP A 33 -31.313 6.340 -9.335 1.00 8.53 H new ATOM 0 HA ASP A 33 -33.360 6.611 -8.546 1.00 9.12 H new ATOM 0 HB2 ASP A 33 -34.080 4.271 -10.373 1.00 9.83 H new ATOM 0 HB3 ASP A 33 -35.251 5.290 -9.560 1.00 9.83 H new ATOM 486 N PHE A 34 -33.015 3.416 -7.876 1.00 9.37 N ATOM 487 CA PHE A 34 -33.079 2.388 -6.853 1.00 9.94 C ATOM 488 C PHE A 34 -32.472 2.900 -5.540 1.00 9.93 C ATOM 489 O PHE A 34 -32.989 2.643 -4.455 1.00 10.33 O ATOM 490 CB PHE A 34 -32.350 1.147 -7.400 1.00 9.89 C ATOM 491 CG PHE A 34 -30.861 1.129 -7.186 1.00 10.10 C ATOM 492 CD1 PHE A 34 -30.032 1.947 -7.935 1.00 10.53 C ATOM 493 CD2 PHE A 34 -30.291 0.291 -6.240 1.00 10.09 C ATOM 494 CE1 PHE A 34 -28.666 1.934 -7.748 1.00 10.95 C ATOM 495 CE2 PHE A 34 -28.923 0.273 -6.048 1.00 10.50 C ATOM 496 CZ PHE A 34 -28.109 1.097 -6.802 1.00 10.92 C ATOM 0 H PHE A 34 -32.614 3.084 -8.753 1.00 9.37 H new ATOM 0 HA PHE A 34 -34.110 2.122 -6.622 1.00 9.94 H new ATOM 0 HB2 PHE A 34 -32.778 0.260 -6.934 1.00 9.89 H new ATOM 0 HB3 PHE A 34 -32.548 1.072 -8.469 1.00 9.89 H new ATOM 0 HD1 PHE A 34 -30.462 2.605 -8.676 1.00 10.53 H new ATOM 0 HD2 PHE A 34 -30.923 -0.354 -5.647 1.00 10.09 H new ATOM 0 HE1 PHE A 34 -28.033 2.578 -8.341 1.00 10.95 H new ATOM 0 HE2 PHE A 34 -28.490 -0.385 -5.309 1.00 10.50 H new ATOM 0 HZ PHE A 34 -27.040 1.086 -6.651 1.00 10.92 H new ATOM 506 N SER A 35 -31.373 3.628 -5.670 1.00 9.65 N ATOM 507 CA SER A 35 -30.822 4.436 -4.604 1.00 9.74 C ATOM 508 C SER A 35 -30.828 5.874 -5.101 1.00 9.44 C ATOM 509 O SER A 35 -29.811 6.382 -5.576 1.00 9.50 O ATOM 510 CB SER A 35 -29.407 3.971 -4.243 1.00 10.04 C ATOM 511 OG SER A 35 -29.415 2.597 -3.900 1.00 10.16 O ATOM 0 H SER A 35 -30.834 3.671 -6.535 1.00 9.65 H new ATOM 0 HA SER A 35 -31.414 4.345 -3.693 1.00 9.74 H new ATOM 0 HB2 SER A 35 -28.736 4.139 -5.085 1.00 10.04 H new ATOM 0 HB3 SER A 35 -29.025 4.559 -3.409 1.00 10.04 H new ATOM 0 HG SER A 35 -29.326 2.056 -4.713 1.00 10.16 H new ATOM 517 N ASN A 36 -32.030 6.449 -5.080 1.00 9.30 N ATOM 518 CA ASN A 36 -32.336 7.759 -5.666 1.00 9.24 C ATOM 519 C ASN A 36 -31.191 8.770 -5.597 1.00 8.77 C ATOM 520 O ASN A 36 -30.962 9.427 -4.580 1.00 8.94 O ATOM 521 CB ASN A 36 -33.583 8.354 -5.014 1.00 9.46 C ATOM 522 CG ASN A 36 -34.026 9.645 -5.681 1.00 10.11 C ATOM 523 OD1 ASN A 36 -33.604 10.735 -5.297 1.00 10.51 O ATOM 524 ND2 ASN A 36 -34.881 9.530 -6.692 1.00 10.41 N ATOM 0 H ASN A 36 -32.840 6.008 -4.645 1.00 9.30 H new ATOM 0 HA ASN A 36 -32.508 7.567 -6.725 1.00 9.24 H new ATOM 0 HB2 ASN A 36 -34.395 7.628 -5.059 1.00 9.46 H new ATOM 0 HB3 ASN A 36 -33.383 8.543 -3.959 1.00 9.46 H new ATOM 0 HD21 ASN A 36 -35.210 10.364 -7.179 1.00 10.41 H new ATOM 0 HD22 ASN A 36 -35.208 8.608 -6.981 1.00 10.41 H new ATOM 531 N ASN A 37 -30.468 8.845 -6.700 1.00 8.43 N ATOM 532 CA ASN A 37 -29.533 9.934 -6.965 1.00 8.29 C ATOM 533 C ASN A 37 -29.741 10.385 -8.402 1.00 7.88 C ATOM 534 O ASN A 37 -29.328 11.474 -8.798 1.00 7.92 O ATOM 535 CB ASN A 37 -28.071 9.505 -6.736 1.00 8.59 C ATOM 536 CG ASN A 37 -27.583 8.482 -7.746 1.00 9.45 C ATOM 537 OD1 ASN A 37 -27.026 8.829 -8.786 1.00 9.82 O ATOM 538 ND2 ASN A 37 -27.792 7.210 -7.445 1.00 10.00 N ATOM 0 H ASN A 37 -30.510 8.149 -7.445 1.00 8.43 H new ATOM 0 HA ASN A 37 -29.726 10.753 -6.273 1.00 8.29 H new ATOM 0 HB2 ASN A 37 -27.430 10.385 -6.781 1.00 8.59 H new ATOM 0 HB3 ASN A 37 -27.974 9.091 -5.733 1.00 8.59 H new ATOM 0 HD21 ASN A 37 -27.487 6.477 -8.086 1.00 10.00 H new ATOM 0 HD22 ASN A 37 -28.258 6.962 -6.572 1.00 10.00 H new ATOM 545 N MET A 38 -30.386 9.500 -9.173 1.00 7.75 N ATOM 546 CA MET A 38 -30.863 9.789 -10.524 1.00 7.70 C ATOM 547 C MET A 38 -29.719 9.913 -11.528 1.00 7.11 C ATOM 548 O MET A 38 -29.450 8.980 -12.282 1.00 7.09 O ATOM 549 CB MET A 38 -31.742 11.040 -10.530 1.00 8.48 C ATOM 550 CG MET A 38 -33.031 10.863 -9.743 1.00 9.45 C ATOM 551 SD MET A 38 -33.992 12.382 -9.598 1.00 10.41 S ATOM 552 CE MET A 38 -34.383 12.700 -11.314 1.00 10.82 C ATOM 0 H MET A 38 -30.592 8.549 -8.867 1.00 7.75 H new ATOM 0 HA MET A 38 -31.468 8.940 -10.842 1.00 7.70 H new ATOM 0 HB2 MET A 38 -31.179 11.875 -10.112 1.00 8.48 H new ATOM 0 HB3 MET A 38 -31.984 11.302 -11.560 1.00 8.48 H new ATOM 0 HG2 MET A 38 -33.641 10.100 -10.226 1.00 9.45 H new ATOM 0 HG3 MET A 38 -32.792 10.496 -8.745 1.00 9.45 H new ATOM 0 HE1 MET A 38 -35.170 13.452 -11.375 1.00 10.82 H new ATOM 0 HE2 MET A 38 -33.493 13.063 -11.829 1.00 10.82 H new ATOM 0 HE3 MET A 38 -34.724 11.779 -11.786 1.00 10.82 H new ATOM 562 N GLY A 39 -29.034 11.039 -11.511 1.00 6.94 N ATOM 563 CA GLY A 39 -28.011 11.301 -12.499 1.00 6.72 C ATOM 564 C GLY A 39 -27.049 12.376 -12.059 1.00 6.82 C ATOM 565 O GLY A 39 -27.238 13.558 -12.339 1.00 7.22 O ATOM 0 H GLY A 39 -29.167 11.783 -10.826 1.00 6.94 H new ATOM 0 HA2 GLY A 39 -27.459 10.383 -12.699 1.00 6.72 H new ATOM 0 HA3 GLY A 39 -28.482 11.600 -13.435 1.00 6.72 H new ATOM 569 N SER A 40 -26.023 11.956 -11.356 1.00 6.70 N ATOM 570 CA SER A 40 -24.951 12.821 -10.955 1.00 7.03 C ATOM 571 C SER A 40 -23.673 12.017 -11.103 1.00 6.75 C ATOM 572 O SER A 40 -23.599 11.119 -11.944 1.00 7.15 O ATOM 573 CB SER A 40 -25.166 13.282 -9.503 1.00 7.71 C ATOM 574 OG SER A 40 -24.166 14.203 -9.092 1.00 7.71 O ATOM 0 H SER A 40 -25.913 10.991 -11.045 1.00 6.70 H new ATOM 0 HA SER A 40 -24.903 13.721 -11.567 1.00 7.03 H new ATOM 0 HB2 SER A 40 -26.148 13.745 -9.410 1.00 7.71 H new ATOM 0 HB3 SER A 40 -25.158 12.416 -8.841 1.00 7.71 H new ATOM 0 HG SER A 40 -24.334 14.476 -8.166 1.00 7.71 H new ATOM 580 N ARG A 41 -22.686 12.300 -10.290 1.00 6.32 N ATOM 581 CA ARG A 41 -21.462 11.533 -10.317 1.00 6.15 C ATOM 582 C ARG A 41 -21.334 10.789 -9.005 1.00 6.66 C ATOM 583 O ARG A 41 -20.277 10.253 -8.673 1.00 6.86 O ATOM 584 CB ARG A 41 -20.259 12.448 -10.530 1.00 5.64 C ATOM 585 CG ARG A 41 -20.150 13.015 -11.939 1.00 5.83 C ATOM 586 CD ARG A 41 -21.071 14.212 -12.142 1.00 6.30 C ATOM 587 NE ARG A 41 -21.172 14.616 -13.543 1.00 6.60 N ATOM 588 CZ ARG A 41 -21.533 15.837 -13.941 1.00 7.29 C ATOM 589 NH1 ARG A 41 -21.697 16.809 -13.049 1.00 7.72 N ATOM 590 NH2 ARG A 41 -21.702 16.090 -15.234 1.00 7.82 N ATOM 0 H ARG A 41 -22.704 13.053 -9.603 1.00 6.32 H new ATOM 0 HA ARG A 41 -21.490 10.824 -11.145 1.00 6.15 H new ATOM 0 HB2 ARG A 41 -20.314 13.274 -9.821 1.00 5.64 H new ATOM 0 HB3 ARG A 41 -19.349 11.893 -10.302 1.00 5.64 H new ATOM 0 HG2 ARG A 41 -19.119 13.313 -12.132 1.00 5.83 H new ATOM 0 HG3 ARG A 41 -20.398 12.239 -12.663 1.00 5.83 H new ATOM 0 HD2 ARG A 41 -22.065 13.968 -11.766 1.00 6.30 H new ATOM 0 HD3 ARG A 41 -20.704 15.052 -11.552 1.00 6.30 H new ATOM 0 HE ARG A 41 -20.953 13.923 -14.259 1.00 6.60 H new ATOM 0 HH11 ARG A 41 -21.547 16.622 -12.058 1.00 7.72 H new ATOM 0 HH12 ARG A 41 -21.973 17.742 -13.356 1.00 7.72 H new ATOM 0 HH21 ARG A 41 -21.556 15.351 -15.922 1.00 7.82 H new ATOM 0 HH22 ARG A 41 -21.978 17.023 -15.539 1.00 7.82 H new ATOM 604 N LYS A 42 -22.453 10.759 -8.281 1.00 7.18 N ATOM 605 CA LYS A 42 -22.511 10.208 -6.937 1.00 7.95 C ATOM 606 C LYS A 42 -21.652 11.040 -5.998 1.00 7.64 C ATOM 607 O LYS A 42 -21.135 12.094 -6.378 1.00 7.95 O ATOM 608 CB LYS A 42 -22.065 8.735 -6.903 1.00 8.85 C ATOM 609 CG LYS A 42 -23.082 7.754 -7.476 1.00 9.40 C ATOM 610 CD LYS A 42 -23.246 7.902 -8.980 1.00 8.95 C ATOM 611 CE LYS A 42 -24.191 6.853 -9.545 1.00 9.61 C ATOM 612 NZ LYS A 42 -23.697 5.468 -9.317 1.00 9.98 N ATOM 0 H LYS A 42 -23.346 11.119 -8.617 1.00 7.18 H new ATOM 0 HA LYS A 42 -23.549 10.244 -6.606 1.00 7.95 H new ATOM 0 HB2 LYS A 42 -21.132 8.638 -7.459 1.00 8.85 H new ATOM 0 HB3 LYS A 42 -21.852 8.457 -5.871 1.00 8.85 H new ATOM 0 HG2 LYS A 42 -22.770 6.735 -7.246 1.00 9.40 H new ATOM 0 HG3 LYS A 42 -24.046 7.909 -6.991 1.00 9.40 H new ATOM 0 HD2 LYS A 42 -23.627 8.897 -9.209 1.00 8.95 H new ATOM 0 HD3 LYS A 42 -22.273 7.814 -9.463 1.00 8.95 H new ATOM 0 HE2 LYS A 42 -25.173 6.967 -9.086 1.00 9.61 H new ATOM 0 HE3 LYS A 42 -24.318 7.020 -10.615 1.00 9.61 H new ATOM 0 HZ1 LYS A 42 -24.199 4.812 -9.949 1.00 9.98 H new ATOM 0 HZ2 LYS A 42 -22.677 5.426 -9.514 1.00 9.98 H new ATOM 0 HZ3 LYS A 42 -23.870 5.196 -8.328 1.00 9.98 H new ATOM 626 N ASN A 43 -21.530 10.583 -4.773 1.00 7.18 N ATOM 627 CA ASN A 43 -20.658 11.228 -3.804 1.00 6.90 C ATOM 628 C ASN A 43 -19.479 10.338 -3.495 1.00 6.59 C ATOM 629 O ASN A 43 -19.589 9.376 -2.733 1.00 7.32 O ATOM 630 CB ASN A 43 -21.404 11.581 -2.514 1.00 7.86 C ATOM 631 CG ASN A 43 -20.546 12.377 -1.538 1.00 7.89 C ATOM 632 OD1 ASN A 43 -19.677 13.151 -1.934 1.00 7.84 O ATOM 633 ND2 ASN A 43 -20.797 12.202 -0.248 1.00 8.26 N ATOM 0 H ASN A 43 -22.024 9.764 -4.418 1.00 7.18 H new ATOM 0 HA ASN A 43 -20.304 12.159 -4.246 1.00 6.90 H new ATOM 0 HB2 ASN A 43 -22.296 12.157 -2.761 1.00 7.86 H new ATOM 0 HB3 ASN A 43 -21.741 10.664 -2.031 1.00 7.86 H new ATOM 0 HD21 ASN A 43 -20.262 12.718 0.450 1.00 8.26 H new ATOM 0 HD22 ASN A 43 -21.526 11.552 0.046 1.00 8.26 H new ATOM 640 N PRO A 44 -18.340 10.627 -4.119 1.00 5.79 N ATOM 641 CA PRO A 44 -17.109 9.915 -3.843 1.00 5.83 C ATOM 642 C PRO A 44 -16.443 10.465 -2.587 1.00 5.83 C ATOM 643 O PRO A 44 -17.121 10.966 -1.686 1.00 6.26 O ATOM 644 CB PRO A 44 -16.270 10.204 -5.088 1.00 5.35 C ATOM 645 CG PRO A 44 -16.703 11.565 -5.517 1.00 4.82 C ATOM 646 CD PRO A 44 -18.159 11.674 -5.148 1.00 5.18 C ATOM 0 HA PRO A 44 -17.248 8.850 -3.658 1.00 5.83 H new ATOM 0 HB2 PRO A 44 -15.204 10.178 -4.864 1.00 5.35 H new ATOM 0 HB3 PRO A 44 -16.449 9.465 -5.869 1.00 5.35 H new ATOM 0 HG2 PRO A 44 -16.116 12.336 -5.019 1.00 4.82 H new ATOM 0 HG3 PRO A 44 -16.561 11.699 -6.589 1.00 4.82 H new ATOM 0 HD2 PRO A 44 -18.400 12.663 -4.759 1.00 5.18 H new ATOM 0 HD3 PRO A 44 -18.804 11.504 -6.010 1.00 5.18 H new ATOM 654 N ASP A 45 -15.131 10.385 -2.518 1.00 5.59 N ATOM 655 CA ASP A 45 -14.419 10.942 -1.379 1.00 5.67 C ATOM 656 C ASP A 45 -13.265 11.819 -1.847 1.00 5.46 C ATOM 657 O ASP A 45 -12.149 11.342 -2.052 1.00 5.44 O ATOM 658 CB ASP A 45 -13.899 9.840 -0.457 1.00 6.26 C ATOM 659 CG ASP A 45 -13.569 10.370 0.925 1.00 6.73 C ATOM 660 OD1 ASP A 45 -12.664 11.225 1.030 1.00 7.06 O ATOM 661 OD2 ASP A 45 -14.205 9.935 1.909 1.00 6.98 O ATOM 0 H ASP A 45 -14.539 9.947 -3.224 1.00 5.59 H new ATOM 0 HA ASP A 45 -15.123 11.554 -0.815 1.00 5.67 H new ATOM 0 HB2 ASP A 45 -14.647 9.052 -0.375 1.00 6.26 H new ATOM 0 HB3 ASP A 45 -13.009 9.389 -0.896 1.00 6.26 H new ATOM 666 N PRO A 46 -13.534 13.110 -2.078 1.00 5.77 N ATOM 667 CA PRO A 46 -12.508 14.075 -2.455 1.00 6.07 C ATOM 668 C PRO A 46 -11.763 14.616 -1.239 1.00 6.28 C ATOM 669 O PRO A 46 -10.755 15.311 -1.375 1.00 6.83 O ATOM 670 CB PRO A 46 -13.296 15.201 -3.145 1.00 6.80 C ATOM 671 CG PRO A 46 -14.745 14.810 -3.067 1.00 6.93 C ATOM 672 CD PRO A 46 -14.855 13.732 -2.028 1.00 6.33 C ATOM 0 HA PRO A 46 -11.744 13.629 -3.092 1.00 6.07 H new ATOM 0 HB2 PRO A 46 -13.124 16.156 -2.649 1.00 6.80 H new ATOM 0 HB3 PRO A 46 -12.980 15.318 -4.182 1.00 6.80 H new ATOM 0 HG2 PRO A 46 -15.362 15.668 -2.799 1.00 6.93 H new ATOM 0 HG3 PRO A 46 -15.100 14.452 -4.033 1.00 6.93 H new ATOM 0 HD2 PRO A 46 -15.075 14.140 -1.041 1.00 6.33 H new ATOM 0 HD3 PRO A 46 -15.647 13.021 -2.263 1.00 6.33 H new ATOM 680 N LEU A 47 -12.254 14.279 -0.049 1.00 6.19 N ATOM 681 CA LEU A 47 -11.686 14.791 1.193 1.00 6.74 C ATOM 682 C LEU A 47 -10.403 14.047 1.555 1.00 6.79 C ATOM 683 O LEU A 47 -9.506 14.614 2.178 1.00 7.54 O ATOM 684 CB LEU A 47 -12.693 14.686 2.347 1.00 7.04 C ATOM 685 CG LEU A 47 -13.897 15.633 2.271 1.00 7.00 C ATOM 686 CD1 LEU A 47 -13.442 17.063 2.017 1.00 6.92 C ATOM 687 CD2 LEU A 47 -14.890 15.185 1.208 1.00 7.53 C ATOM 0 H LEU A 47 -13.047 13.651 0.080 1.00 6.19 H new ATOM 0 HA LEU A 47 -11.448 15.843 1.034 1.00 6.74 H new ATOM 0 HB2 LEU A 47 -13.063 13.661 2.389 1.00 7.04 H new ATOM 0 HB3 LEU A 47 -12.166 14.874 3.282 1.00 7.04 H new ATOM 0 HG LEU A 47 -14.407 15.600 3.234 1.00 7.00 H new ATOM 0 HD11 LEU A 47 -14.312 17.718 1.967 1.00 6.92 H new ATOM 0 HD12 LEU A 47 -12.790 17.387 2.828 1.00 6.92 H new ATOM 0 HD13 LEU A 47 -12.898 17.110 1.074 1.00 6.92 H new ATOM 0 HD21 LEU A 47 -15.731 15.878 1.181 1.00 7.53 H new ATOM 0 HD22 LEU A 47 -14.399 15.171 0.235 1.00 7.53 H new ATOM 0 HD23 LEU A 47 -15.252 14.185 1.446 1.00 7.53 H new ATOM 699 N ALA A 48 -10.314 12.787 1.146 1.00 6.28 N ATOM 700 CA ALA A 48 -9.116 11.991 1.389 1.00 6.64 C ATOM 701 C ALA A 48 -7.974 12.456 0.492 1.00 6.21 C ATOM 702 O ALA A 48 -6.822 12.058 0.667 1.00 6.37 O ATOM 703 CB ALA A 48 -9.401 10.511 1.159 1.00 7.26 C ATOM 0 H ALA A 48 -11.055 12.295 0.646 1.00 6.28 H new ATOM 0 HA ALA A 48 -8.818 12.129 2.429 1.00 6.64 H new ATOM 0 HB1 ALA A 48 -8.496 9.933 1.345 1.00 7.26 H new ATOM 0 HB2 ALA A 48 -10.188 10.182 1.838 1.00 7.26 H new ATOM 0 HB3 ALA A 48 -9.724 10.358 0.129 1.00 7.26 H new ATOM 709 N THR A 49 -8.307 13.314 -0.459 1.00 5.97 N ATOM 710 CA THR A 49 -7.341 13.841 -1.397 1.00 5.78 C ATOM 711 C THR A 49 -7.310 15.359 -1.313 1.00 5.51 C ATOM 712 O THR A 49 -7.760 16.057 -2.218 1.00 5.78 O ATOM 713 CB THR A 49 -7.660 13.409 -2.842 1.00 5.98 C ATOM 714 OG1 THR A 49 -9.036 13.691 -3.156 1.00 6.42 O ATOM 715 CG2 THR A 49 -7.386 11.927 -3.036 1.00 6.50 C ATOM 0 H THR A 49 -9.256 13.662 -0.599 1.00 5.97 H new ATOM 0 HA THR A 49 -6.364 13.437 -1.130 1.00 5.78 H new ATOM 0 HB THR A 49 -7.015 13.975 -3.513 1.00 5.98 H new ATOM 0 HG1 THR A 49 -9.411 14.290 -2.476 1.00 6.42 H new ATOM 0 HG21 THR A 49 -7.618 11.645 -4.063 1.00 6.50 H new ATOM 0 HG22 THR A 49 -6.335 11.722 -2.832 1.00 6.50 H new ATOM 0 HG23 THR A 49 -8.008 11.349 -2.352 1.00 6.50 H new ATOM 723 N GLU A 50 -6.794 15.863 -0.202 1.00 5.40 N ATOM 724 CA GLU A 50 -6.729 17.299 0.023 1.00 5.68 C ATOM 725 C GLU A 50 -5.394 17.853 -0.471 1.00 5.52 C ATOM 726 O GLU A 50 -5.090 19.033 -0.270 1.00 5.73 O ATOM 727 CB GLU A 50 -6.927 17.610 1.511 1.00 6.30 C ATOM 728 CG GLU A 50 -5.891 16.967 2.414 1.00 7.02 C ATOM 729 CD GLU A 50 -6.129 17.273 3.878 1.00 8.02 C ATOM 730 OE1 GLU A 50 -5.988 18.449 4.278 1.00 8.40 O ATOM 731 OE2 GLU A 50 -6.445 16.337 4.640 1.00 8.59 O ATOM 0 H GLU A 50 -6.414 15.299 0.558 1.00 5.40 H new ATOM 0 HA GLU A 50 -7.529 17.780 -0.540 1.00 5.68 H new ATOM 0 HB2 GLU A 50 -6.899 18.690 1.654 1.00 6.30 H new ATOM 0 HB3 GLU A 50 -7.919 17.274 1.814 1.00 6.30 H new ATOM 0 HG2 GLU A 50 -5.904 15.887 2.265 1.00 7.02 H new ATOM 0 HG3 GLU A 50 -4.899 17.317 2.130 1.00 7.02 H new ATOM 738 N GLU A 51 -4.618 16.975 -1.127 1.00 5.43 N ATOM 739 CA GLU A 51 -3.281 17.294 -1.629 1.00 5.45 C ATOM 740 C GLU A 51 -2.407 17.852 -0.520 1.00 5.48 C ATOM 741 O GLU A 51 -2.290 19.060 -0.338 1.00 5.85 O ATOM 742 CB GLU A 51 -3.347 18.234 -2.831 1.00 5.47 C ATOM 743 CG GLU A 51 -3.922 17.556 -4.061 1.00 6.03 C ATOM 744 CD GLU A 51 -3.873 18.421 -5.301 1.00 6.79 C ATOM 745 OE1 GLU A 51 -2.819 18.452 -5.971 1.00 6.93 O ATOM 746 OE2 GLU A 51 -4.882 19.093 -5.601 1.00 7.46 O ATOM 0 H GLU A 51 -4.908 16.017 -1.323 1.00 5.43 H new ATOM 0 HA GLU A 51 -2.820 16.369 -1.975 1.00 5.45 H new ATOM 0 HB2 GLU A 51 -3.957 19.101 -2.578 1.00 5.47 H new ATOM 0 HB3 GLU A 51 -2.346 18.603 -3.056 1.00 5.47 H new ATOM 0 HG2 GLU A 51 -3.373 16.633 -4.249 1.00 6.03 H new ATOM 0 HG3 GLU A 51 -4.957 17.276 -3.863 1.00 6.03 H new ATOM 753 N VAL A 52 -1.801 16.937 0.225 1.00 5.42 N ATOM 754 CA VAL A 52 -1.046 17.279 1.424 1.00 5.86 C ATOM 755 C VAL A 52 0.435 17.557 1.110 1.00 6.11 C ATOM 756 O VAL A 52 0.918 18.661 1.361 1.00 6.55 O ATOM 757 CB VAL A 52 -1.162 16.163 2.491 1.00 6.43 C ATOM 758 CG1 VAL A 52 -0.505 16.589 3.796 1.00 6.99 C ATOM 759 CG2 VAL A 52 -2.618 15.782 2.720 1.00 6.80 C ATOM 0 H VAL A 52 -1.819 15.939 0.016 1.00 5.42 H new ATOM 0 HA VAL A 52 -1.482 18.195 1.823 1.00 5.86 H new ATOM 0 HB VAL A 52 -0.635 15.285 2.118 1.00 6.43 H new ATOM 0 HG11 VAL A 52 -0.600 15.788 4.529 1.00 6.99 H new ATOM 0 HG12 VAL A 52 0.550 16.798 3.621 1.00 6.99 H new ATOM 0 HG13 VAL A 52 -0.994 17.487 4.174 1.00 6.99 H new ATOM 0 HG21 VAL A 52 -2.674 14.996 3.473 1.00 6.80 H new ATOM 0 HG22 VAL A 52 -3.173 16.655 3.064 1.00 6.80 H new ATOM 0 HG23 VAL A 52 -3.051 15.421 1.787 1.00 6.80 H new ATOM 769 N PRO A 53 1.178 16.587 0.531 1.00 6.09 N ATOM 770 CA PRO A 53 2.619 16.752 0.272 1.00 6.51 C ATOM 771 C PRO A 53 2.921 17.700 -0.891 1.00 6.99 C ATOM 772 O PRO A 53 4.081 17.994 -1.186 1.00 7.85 O ATOM 773 CB PRO A 53 3.077 15.337 -0.073 1.00 6.60 C ATOM 774 CG PRO A 53 1.869 14.683 -0.652 1.00 6.37 C ATOM 775 CD PRO A 53 0.691 15.265 0.078 1.00 6.00 C ATOM 0 HA PRO A 53 3.127 17.195 1.128 1.00 6.51 H new ATOM 0 HB2 PRO A 53 3.901 15.350 -0.786 1.00 6.60 H new ATOM 0 HB3 PRO A 53 3.429 14.807 0.812 1.00 6.60 H new ATOM 0 HG2 PRO A 53 1.797 14.874 -1.723 1.00 6.37 H new ATOM 0 HG3 PRO A 53 1.912 13.601 -0.524 1.00 6.37 H new ATOM 0 HD2 PRO A 53 -0.177 15.360 -0.574 1.00 6.00 H new ATOM 0 HD3 PRO A 53 0.391 14.639 0.918 1.00 6.00 H new ATOM 783 N ASN A 54 1.875 18.174 -1.551 1.00 6.65 N ATOM 784 CA ASN A 54 2.032 19.048 -2.705 1.00 7.32 C ATOM 785 C ASN A 54 1.049 20.211 -2.635 1.00 7.87 C ATOM 786 O ASN A 54 0.776 20.862 -3.643 1.00 8.62 O ATOM 787 CB ASN A 54 1.807 18.253 -3.995 1.00 7.53 C ATOM 788 CG ASN A 54 0.393 17.696 -4.109 1.00 7.80 C ATOM 789 OD1 ASN A 54 -0.225 17.305 -3.116 1.00 7.76 O ATOM 790 ND2 ASN A 54 -0.128 17.668 -5.321 1.00 8.37 N ATOM 0 H ASN A 54 0.906 17.968 -1.307 1.00 6.65 H new ATOM 0 HA ASN A 54 3.045 19.449 -2.701 1.00 7.32 H new ATOM 0 HB2 ASN A 54 2.009 18.896 -4.852 1.00 7.53 H new ATOM 0 HB3 ASN A 54 2.521 17.430 -4.038 1.00 7.53 H new ATOM 0 HD21 ASN A 54 -1.074 17.314 -5.461 1.00 8.37 H new ATOM 0 HD22 ASN A 54 0.415 18.001 -6.118 1.00 8.37 H new ATOM 797 N GLN A 55 0.560 20.483 -1.424 1.00 7.71 N ATOM 798 CA GLN A 55 -0.483 21.489 -1.195 1.00 8.46 C ATOM 799 C GLN A 55 -0.155 22.815 -1.878 1.00 8.71 C ATOM 800 O GLN A 55 -0.946 23.322 -2.671 1.00 9.31 O ATOM 801 CB GLN A 55 -0.683 21.706 0.308 1.00 9.37 C ATOM 802 CG GLN A 55 -1.767 22.717 0.644 1.00 9.49 C ATOM 803 CD GLN A 55 -2.036 22.807 2.136 1.00 9.90 C ATOM 804 OE1 GLN A 55 -1.875 21.694 2.840 1.00 10.49 O flip ATOM 805 NE2 GLN A 55 -2.397 23.863 2.651 1.00 9.79 N flip ATOM 0 H GLN A 55 0.874 20.014 -0.574 1.00 7.71 H new ATOM 0 HA GLN A 55 -1.407 21.112 -1.634 1.00 8.46 H new ATOM 0 HB2 GLN A 55 -0.932 20.752 0.773 1.00 9.37 H new ATOM 0 HB3 GLN A 55 0.258 22.038 0.746 1.00 9.37 H new ATOM 0 HG2 GLN A 55 -1.472 23.698 0.271 1.00 9.49 H new ATOM 0 HG3 GLN A 55 -2.687 22.443 0.128 1.00 9.49 H new ATOM 0 HE21 GLN A 55 -2.510 24.698 2.076 1.00 9.79 H new ATOM 0 HE22 GLN A 55 -2.584 23.904 3.653 1.00 9.79 H new ATOM 814 N GLU A 56 1.011 23.372 -1.578 1.00 8.44 N ATOM 815 CA GLU A 56 1.424 24.627 -2.186 1.00 8.86 C ATOM 816 C GLU A 56 2.822 24.488 -2.775 1.00 8.25 C ATOM 817 O GLU A 56 3.797 24.973 -2.197 1.00 8.21 O ATOM 818 CB GLU A 56 1.373 25.773 -1.160 1.00 9.28 C ATOM 819 CG GLU A 56 1.603 27.154 -1.764 1.00 10.30 C ATOM 820 CD GLU A 56 0.569 27.514 -2.809 1.00 10.82 C ATOM 821 OE1 GLU A 56 -0.531 27.977 -2.434 1.00 11.15 O ATOM 822 OE2 GLU A 56 0.848 27.336 -4.011 1.00 11.07 O ATOM 0 H GLU A 56 1.683 22.976 -0.921 1.00 8.44 H new ATOM 0 HA GLU A 56 0.731 24.869 -2.992 1.00 8.86 H new ATOM 0 HB2 GLU A 56 0.402 25.761 -0.665 1.00 9.28 H new ATOM 0 HB3 GLU A 56 2.125 25.593 -0.392 1.00 9.28 H new ATOM 0 HG2 GLU A 56 1.586 27.901 -0.970 1.00 10.30 H new ATOM 0 HG3 GLU A 56 2.595 27.189 -2.214 1.00 10.30 H new ATOM 829 N GLN A 57 2.902 23.784 -3.910 1.00 8.02 N ATOM 830 CA GLN A 57 4.155 23.570 -4.637 1.00 7.71 C ATOM 831 C GLN A 57 5.123 22.677 -3.858 1.00 6.84 C ATOM 832 O GLN A 57 5.377 21.537 -4.252 1.00 6.77 O ATOM 833 CB GLN A 57 4.820 24.910 -4.976 1.00 8.64 C ATOM 834 CG GLN A 57 3.990 25.781 -5.913 1.00 9.62 C ATOM 835 CD GLN A 57 4.568 27.172 -6.103 1.00 10.46 C ATOM 836 OE1 GLN A 57 5.203 27.702 -5.067 1.00 10.72 O flip ATOM 837 NE2 GLN A 57 4.434 27.774 -7.170 1.00 11.09 N flip ATOM 0 H GLN A 57 2.094 23.345 -4.351 1.00 8.02 H new ATOM 0 HA GLN A 57 3.906 23.054 -5.565 1.00 7.71 H new ATOM 0 HB2 GLN A 57 5.006 25.458 -4.052 1.00 8.64 H new ATOM 0 HB3 GLN A 57 5.790 24.719 -5.434 1.00 8.64 H new ATOM 0 HG2 GLN A 57 3.914 25.290 -6.883 1.00 9.62 H new ATOM 0 HG3 GLN A 57 2.977 25.866 -5.519 1.00 9.62 H new ATOM 0 HE21 GLN A 57 3.939 27.334 -7.945 1.00 11.09 H new ATOM 0 HE22 GLN A 57 4.818 28.713 -7.278 1.00 11.09 H new ATOM 846 N ILE A 58 5.619 23.196 -2.738 1.00 6.43 N ATOM 847 CA ILE A 58 6.666 22.549 -1.953 1.00 5.79 C ATOM 848 C ILE A 58 7.964 22.491 -2.758 1.00 5.74 C ATOM 849 O ILE A 58 8.280 21.485 -3.394 1.00 5.48 O ATOM 850 CB ILE A 58 6.264 21.130 -1.482 1.00 5.36 C ATOM 851 CG1 ILE A 58 4.933 21.173 -0.719 1.00 5.76 C ATOM 852 CG2 ILE A 58 7.351 20.518 -0.605 1.00 5.36 C ATOM 853 CD1 ILE A 58 4.946 22.071 0.504 1.00 6.29 C ATOM 0 H ILE A 58 5.303 24.084 -2.347 1.00 6.43 H new ATOM 0 HA ILE A 58 6.816 23.151 -1.057 1.00 5.79 H new ATOM 0 HB ILE A 58 6.143 20.505 -2.366 1.00 5.36 H new ATOM 0 HG12 ILE A 58 4.149 21.512 -1.397 1.00 5.76 H new ATOM 0 HG13 ILE A 58 4.671 20.161 -0.410 1.00 5.76 H new ATOM 0 HG21 ILE A 58 7.044 19.522 -0.287 1.00 5.36 H new ATOM 0 HG22 ILE A 58 8.279 20.448 -1.172 1.00 5.36 H new ATOM 0 HG23 ILE A 58 7.508 21.146 0.272 1.00 5.36 H new ATOM 0 HD11 ILE A 58 3.968 22.045 0.985 1.00 6.29 H new ATOM 0 HD12 ILE A 58 5.705 21.721 1.204 1.00 6.29 H new ATOM 0 HD13 ILE A 58 5.175 23.093 0.202 1.00 6.29 H new ATOM 865 N PRO A 59 8.720 23.602 -2.754 1.00 6.40 N ATOM 866 CA PRO A 59 9.963 23.719 -3.520 1.00 6.85 C ATOM 867 C PRO A 59 11.143 23.029 -2.840 1.00 6.63 C ATOM 868 O PRO A 59 12.232 22.947 -3.411 1.00 7.28 O ATOM 869 CB PRO A 59 10.181 25.230 -3.578 1.00 7.95 C ATOM 870 CG PRO A 59 9.571 25.747 -2.319 1.00 8.02 C ATOM 871 CD PRO A 59 8.410 24.835 -2.006 1.00 7.12 C ATOM 0 HA PRO A 59 9.893 23.239 -4.496 1.00 6.85 H new ATOM 0 HB2 PRO A 59 11.241 25.476 -3.635 1.00 7.95 H new ATOM 0 HB3 PRO A 59 9.706 25.666 -4.457 1.00 7.95 H new ATOM 0 HG2 PRO A 59 10.297 25.745 -1.506 1.00 8.02 H new ATOM 0 HG3 PRO A 59 9.234 26.776 -2.444 1.00 8.02 H new ATOM 0 HD2 PRO A 59 8.328 24.644 -0.936 1.00 7.12 H new ATOM 0 HD3 PRO A 59 7.463 25.269 -2.325 1.00 7.12 H new ATOM 879 N GLU A 60 10.908 22.561 -1.610 1.00 5.93 N ATOM 880 CA GLU A 60 11.906 21.843 -0.811 1.00 5.88 C ATOM 881 C GLU A 60 13.010 22.766 -0.296 1.00 5.80 C ATOM 882 O GLU A 60 13.410 22.660 0.868 1.00 5.92 O ATOM 883 CB GLU A 60 12.534 20.684 -1.591 1.00 5.78 C ATOM 884 CG GLU A 60 11.545 19.612 -2.018 1.00 5.71 C ATOM 885 CD GLU A 60 12.236 18.428 -2.655 1.00 6.20 C ATOM 886 OE1 GLU A 60 12.782 18.581 -3.764 1.00 6.44 O ATOM 887 OE2 GLU A 60 12.220 17.332 -2.058 1.00 6.61 O ATOM 0 H GLU A 60 10.011 22.671 -1.137 1.00 5.93 H new ATOM 0 HA GLU A 60 11.366 21.440 0.046 1.00 5.88 H new ATOM 0 HB2 GLU A 60 13.026 21.082 -2.478 1.00 5.78 H new ATOM 0 HB3 GLU A 60 13.308 20.224 -0.976 1.00 5.78 H new ATOM 0 HG2 GLU A 60 10.976 19.277 -1.151 1.00 5.71 H new ATOM 0 HG3 GLU A 60 10.830 20.037 -2.723 1.00 5.71 H new ATOM 894 N GLU A 61 13.516 23.638 -1.178 1.00 5.98 N ATOM 895 CA GLU A 61 14.602 24.576 -0.860 1.00 6.40 C ATOM 896 C GLU A 61 15.946 23.849 -0.799 1.00 6.67 C ATOM 897 O GLU A 61 16.965 24.369 -1.251 1.00 7.45 O ATOM 898 CB GLU A 61 14.321 25.327 0.447 1.00 6.95 C ATOM 899 CG GLU A 61 13.070 26.190 0.388 1.00 7.52 C ATOM 900 CD GLU A 61 12.678 26.749 1.740 1.00 8.17 C ATOM 901 OE1 GLU A 61 11.964 26.057 2.495 1.00 8.32 O ATOM 902 OE2 GLU A 61 13.100 27.878 2.060 1.00 8.72 O ATOM 0 H GLU A 61 13.181 23.713 -2.139 1.00 5.98 H new ATOM 0 HA GLU A 61 14.653 25.314 -1.660 1.00 6.40 H new ATOM 0 HB2 GLU A 61 14.218 24.606 1.258 1.00 6.95 H new ATOM 0 HB3 GLU A 61 15.178 25.957 0.687 1.00 6.95 H new ATOM 0 HG2 GLU A 61 13.235 27.014 -0.307 1.00 7.52 H new ATOM 0 HG3 GLU A 61 12.245 25.599 -0.009 1.00 7.52 H new ATOM 909 N GLY A 62 15.935 22.652 -0.241 1.00 6.22 N ATOM 910 CA GLY A 62 17.122 21.815 -0.212 1.00 6.69 C ATOM 911 C GLY A 62 17.661 21.666 1.190 1.00 6.92 C ATOM 912 O GLY A 62 17.830 20.557 1.696 1.00 7.40 O ATOM 0 H GLY A 62 15.115 22.236 0.200 1.00 6.22 H new ATOM 0 HA2 GLY A 62 16.885 20.832 -0.618 1.00 6.69 H new ATOM 0 HA3 GLY A 62 17.889 22.248 -0.854 1.00 6.69 H new ATOM 916 N PHE A 63 17.903 22.798 1.818 1.00 6.81 N ATOM 917 CA PHE A 63 18.361 22.854 3.203 1.00 7.27 C ATOM 918 C PHE A 63 17.186 22.656 4.156 1.00 6.90 C ATOM 919 O PHE A 63 17.019 23.409 5.112 1.00 7.34 O ATOM 920 CB PHE A 63 19.034 24.205 3.459 1.00 8.02 C ATOM 921 CG PHE A 63 18.327 25.354 2.788 1.00 7.85 C ATOM 922 CD1 PHE A 63 17.235 25.964 3.383 1.00 8.09 C ATOM 923 CD2 PHE A 63 18.746 25.808 1.546 1.00 7.70 C ATOM 924 CE1 PHE A 63 16.577 27.003 2.756 1.00 8.21 C ATOM 925 CE2 PHE A 63 18.088 26.843 0.912 1.00 7.74 C ATOM 926 CZ PHE A 63 17.005 27.441 1.517 1.00 8.00 C ATOM 0 H PHE A 63 17.789 23.714 1.385 1.00 6.81 H new ATOM 0 HA PHE A 63 19.081 22.055 3.378 1.00 7.27 H new ATOM 0 HB2 PHE A 63 19.073 24.387 4.533 1.00 8.02 H new ATOM 0 HB3 PHE A 63 20.064 24.164 3.105 1.00 8.02 H new ATOM 0 HD1 PHE A 63 16.894 25.623 4.349 1.00 8.09 H new ATOM 0 HD2 PHE A 63 19.598 25.346 1.069 1.00 7.70 H new ATOM 0 HE1 PHE A 63 15.729 27.473 3.233 1.00 8.21 H new ATOM 0 HE2 PHE A 63 18.422 27.183 -0.057 1.00 7.74 H new ATOM 0 HZ PHE A 63 16.490 28.252 1.023 1.00 8.00 H new ATOM 936 N ILE A 64 16.394 21.619 3.874 1.00 6.31 N ATOM 937 CA ILE A 64 15.159 21.324 4.602 1.00 6.14 C ATOM 938 C ILE A 64 15.365 21.414 6.115 1.00 6.65 C ATOM 939 O ILE A 64 14.867 22.335 6.766 1.00 6.98 O ATOM 940 CB ILE A 64 14.633 19.918 4.218 1.00 5.61 C ATOM 941 CG1 ILE A 64 14.390 19.834 2.705 1.00 5.10 C ATOM 942 CG2 ILE A 64 13.361 19.595 4.982 1.00 5.86 C ATOM 943 CD1 ILE A 64 14.010 18.448 2.228 1.00 5.02 C ATOM 0 H ILE A 64 16.594 20.954 3.127 1.00 6.31 H new ATOM 0 HA ILE A 64 14.419 22.073 4.320 1.00 6.14 H new ATOM 0 HB ILE A 64 15.389 19.181 4.489 1.00 5.61 H new ATOM 0 HG12 ILE A 64 13.598 20.532 2.433 1.00 5.10 H new ATOM 0 HG13 ILE A 64 15.291 20.155 2.182 1.00 5.10 H new ATOM 0 HG21 ILE A 64 13.008 18.604 4.698 1.00 5.86 H new ATOM 0 HG22 ILE A 64 13.565 19.615 6.053 1.00 5.86 H new ATOM 0 HG23 ILE A 64 12.596 20.334 4.744 1.00 5.86 H new ATOM 0 HD11 ILE A 64 13.854 18.465 1.149 1.00 5.02 H new ATOM 0 HD12 ILE A 64 14.811 17.748 2.468 1.00 5.02 H new ATOM 0 HD13 ILE A 64 13.092 18.132 2.723 1.00 5.02 H new ATOM 955 N HIS A 65 16.086 20.455 6.677 1.00 6.99 N ATOM 956 CA HIS A 65 16.460 20.529 8.084 1.00 7.71 C ATOM 957 C HIS A 65 17.909 20.084 8.309 1.00 7.41 C ATOM 958 O HIS A 65 18.370 20.054 9.450 1.00 7.99 O ATOM 959 CB HIS A 65 15.500 19.698 8.951 1.00 8.57 C ATOM 960 CG HIS A 65 14.133 20.300 9.093 1.00 9.17 C ATOM 961 ND1 HIS A 65 12.994 20.105 8.391 1.00 9.64 N flip ATOM 962 CD2 HIS A 65 13.836 21.258 10.031 1.00 9.60 C flip ATOM 963 CE1 HIS A 65 12.034 20.938 8.914 1.00 10.31 C flip ATOM 964 NE2 HIS A 65 12.575 21.623 9.906 1.00 10.28 N flip ATOM 0 H HIS A 65 16.421 19.625 6.188 1.00 6.99 H new ATOM 0 HA HIS A 65 16.383 21.574 8.386 1.00 7.71 H new ATOM 0 HB2 HIS A 65 15.405 18.702 8.518 1.00 8.57 H new ATOM 0 HB3 HIS A 65 15.936 19.574 9.942 1.00 8.57 H new ATOM 0 HD2 HIS A 65 14.529 21.652 10.760 1.00 9.60 H new ATOM 0 HE1 HIS A 65 11.013 21.019 8.573 1.00 10.31 H new ATOM 0 HE2 HIS A 65 12.097 22.318 10.479 1.00 10.28 H new ATOM 973 N THR A 66 18.625 19.748 7.212 1.00 6.67 N ATOM 974 CA THR A 66 20.037 19.327 7.260 1.00 6.47 C ATOM 975 C THR A 66 20.340 18.312 8.372 1.00 6.60 C ATOM 976 O THR A 66 21.476 18.194 8.825 1.00 6.62 O ATOM 977 CB THR A 66 20.984 20.545 7.372 1.00 6.64 C ATOM 978 OG1 THR A 66 20.306 21.661 7.961 1.00 7.18 O ATOM 979 CG2 THR A 66 21.509 20.940 6.001 1.00 6.82 C ATOM 0 H THR A 66 18.236 19.762 6.269 1.00 6.67 H new ATOM 0 HA THR A 66 20.221 18.817 6.314 1.00 6.47 H new ATOM 0 HB THR A 66 21.821 20.260 8.009 1.00 6.64 H new ATOM 0 HG1 THR A 66 20.921 22.421 8.025 1.00 7.18 H new ATOM 0 HG21 THR A 66 22.173 21.798 6.099 1.00 6.82 H new ATOM 0 HG22 THR A 66 22.058 20.104 5.567 1.00 6.82 H new ATOM 0 HG23 THR A 66 20.673 21.201 5.352 1.00 6.82 H new ATOM 987 N GLN A 67 19.329 17.546 8.765 1.00 6.89 N ATOM 988 CA GLN A 67 19.480 16.530 9.802 1.00 7.37 C ATOM 989 C GLN A 67 20.346 15.380 9.296 1.00 7.24 C ATOM 990 O GLN A 67 20.933 14.630 10.075 1.00 7.66 O ATOM 991 CB GLN A 67 18.094 16.016 10.214 1.00 8.01 C ATOM 992 CG GLN A 67 18.106 14.866 11.215 1.00 8.35 C ATOM 993 CD GLN A 67 18.648 15.264 12.575 1.00 9.02 C ATOM 994 OE1 GLN A 67 17.904 15.711 13.446 1.00 9.58 O ATOM 995 NE2 GLN A 67 19.946 15.095 12.770 1.00 9.24 N ATOM 0 H GLN A 67 18.388 17.610 8.378 1.00 6.89 H new ATOM 0 HA GLN A 67 19.972 16.970 10.669 1.00 7.37 H new ATOM 0 HB2 GLN A 67 17.528 16.844 10.641 1.00 8.01 H new ATOM 0 HB3 GLN A 67 17.562 15.694 9.319 1.00 8.01 H new ATOM 0 HG2 GLN A 67 17.092 14.484 11.333 1.00 8.35 H new ATOM 0 HG3 GLN A 67 18.709 14.051 10.815 1.00 8.35 H new ATOM 0 HE21 GLN A 67 20.530 14.721 12.022 1.00 9.24 H new ATOM 0 HE22 GLN A 67 20.363 15.339 13.669 1.00 9.24 H new