USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=7 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 Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -170:sc= 0.0153 USER MOD Single : A 36 ASN : amide:sc= -0.451 X(o=-0.45,f=0) USER MOD Single : A 37 ASN :FLIP amide:sc= -0.0115 F(o=-1.1,f=-0.011) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 20:sc= 0.867 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -0.197 K(o=-0.2,f=-2.8!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00257 USER MOD Single : A 54 ASN : amide:sc= -0.236 K(o=-0.24,f=-4.1!) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 65 HIS : no HD1:sc= -0.0997 X(o=-0.1,f=-0.1) USER MOD Single : A 66 THR OG1 : rot 180:sc= -1.6! USER MOD Single : A 67 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD ----------------------------------------------------------------- ATOM 443 N PHE A 31 -35.598 -5.754 1.423 1.00 7.30 N ATOM 444 CA PHE A 31 -35.280 -4.439 1.934 1.00 7.33 C ATOM 445 C PHE A 31 -36.576 -3.777 2.355 1.00 7.51 C ATOM 446 O PHE A 31 -36.576 -2.736 2.997 1.00 7.81 O ATOM 447 CB PHE A 31 -34.578 -3.586 0.867 1.00 7.36 C ATOM 448 CG PHE A 31 -33.262 -4.144 0.395 1.00 7.57 C ATOM 449 CD1 PHE A 31 -32.097 -3.900 1.104 1.00 7.70 C ATOM 450 CD2 PHE A 31 -33.191 -4.917 -0.755 1.00 7.97 C ATOM 451 CE1 PHE A 31 -30.888 -4.411 0.674 1.00 8.21 C ATOM 452 CE2 PHE A 31 -31.983 -5.430 -1.190 1.00 8.50 C ATOM 453 CZ PHE A 31 -30.827 -5.166 -0.482 1.00 8.62 C ATOM 0 HA PHE A 31 -34.600 -4.530 2.781 1.00 7.33 H new ATOM 0 HB2 PHE A 31 -35.242 -3.479 0.010 1.00 7.36 H new ATOM 0 HB3 PHE A 31 -34.412 -2.586 1.269 1.00 7.36 H new ATOM 0 HD1 PHE A 31 -32.135 -3.303 2.003 1.00 7.70 H new ATOM 0 HD2 PHE A 31 -34.090 -5.120 -1.317 1.00 7.97 H new ATOM 0 HE1 PHE A 31 -29.989 -4.220 1.242 1.00 8.21 H new ATOM 0 HE2 PHE A 31 -31.943 -6.037 -2.083 1.00 8.50 H new ATOM 0 HZ PHE A 31 -29.879 -5.548 -0.830 1.00 8.62 H new ATOM 463 N SER A 32 -37.679 -4.405 1.945 1.00 7.60 N ATOM 464 CA SER A 32 -39.023 -3.970 2.306 1.00 8.12 C ATOM 465 C SER A 32 -39.286 -2.551 1.819 1.00 8.57 C ATOM 466 O SER A 32 -40.141 -1.847 2.351 1.00 9.15 O ATOM 467 CB SER A 32 -39.210 -4.084 3.816 1.00 8.65 C ATOM 468 OG SER A 32 -38.937 -5.408 4.249 1.00 9.33 O ATOM 0 H SER A 32 -37.662 -5.234 1.350 1.00 7.60 H new ATOM 0 HA SER A 32 -39.750 -4.618 1.816 1.00 8.12 H new ATOM 0 HB2 SER A 32 -38.547 -3.384 4.325 1.00 8.65 H new ATOM 0 HB3 SER A 32 -40.230 -3.810 4.084 1.00 8.65 H new ATOM 0 HG SER A 32 -39.059 -5.466 5.220 1.00 9.33 H new ATOM 474 N ASP A 33 -38.575 -2.181 0.759 1.00 8.53 N ATOM 475 CA ASP A 33 -38.626 -0.838 0.187 1.00 9.12 C ATOM 476 C ASP A 33 -38.160 0.202 1.203 1.00 9.48 C ATOM 477 O ASP A 33 -38.947 0.781 1.954 1.00 10.03 O ATOM 478 CB ASP A 33 -40.022 -0.494 -0.344 1.00 9.83 C ATOM 479 CG ASP A 33 -40.023 0.770 -1.183 1.00 10.39 C ATOM 480 OD1 ASP A 33 -38.922 1.283 -1.498 1.00 10.73 O ATOM 481 OD2 ASP A 33 -41.120 1.246 -1.547 1.00 10.68 O ATOM 0 H ASP A 33 -37.941 -2.810 0.267 1.00 8.53 H new ATOM 0 HA ASP A 33 -37.944 -0.821 -0.663 1.00 9.12 H new ATOM 0 HB2 ASP A 33 -40.396 -1.325 -0.942 1.00 9.83 H new ATOM 0 HB3 ASP A 33 -40.707 -0.371 0.495 1.00 9.83 H new ATOM 486 N PHE A 34 -36.857 0.409 1.219 1.00 9.37 N ATOM 487 CA PHE A 34 -36.231 1.363 2.110 1.00 9.94 C ATOM 488 C PHE A 34 -35.175 2.142 1.345 1.00 9.93 C ATOM 489 O PHE A 34 -34.746 3.217 1.763 1.00 10.33 O ATOM 490 CB PHE A 34 -35.595 0.654 3.312 1.00 9.89 C ATOM 491 CG PHE A 34 -36.496 0.569 4.514 1.00 10.10 C ATOM 492 CD1 PHE A 34 -36.924 1.715 5.164 1.00 10.09 C ATOM 493 CD2 PHE A 34 -36.924 -0.659 4.984 1.00 10.53 C ATOM 494 CE1 PHE A 34 -37.763 1.637 6.262 1.00 10.50 C ATOM 495 CE2 PHE A 34 -37.765 -0.745 6.081 1.00 10.95 C ATOM 496 CZ PHE A 34 -38.140 0.421 6.752 1.00 10.92 C ATOM 0 H PHE A 34 -36.202 -0.083 0.611 1.00 9.37 H new ATOM 0 HA PHE A 34 -36.992 2.046 2.487 1.00 9.94 H new ATOM 0 HB2 PHE A 34 -35.305 -0.354 3.015 1.00 9.89 H new ATOM 0 HB3 PHE A 34 -34.682 1.180 3.591 1.00 9.89 H new ATOM 0 HD1 PHE A 34 -36.599 2.682 4.809 1.00 10.09 H new ATOM 0 HD2 PHE A 34 -36.598 -1.562 4.490 1.00 10.53 H new ATOM 0 HE1 PHE A 34 -38.120 2.541 6.732 1.00 10.50 H new ATOM 0 HE2 PHE A 34 -38.128 -1.706 6.415 1.00 10.95 H new ATOM 0 HZ PHE A 34 -38.727 0.360 7.657 1.00 10.92 H new ATOM 506 N SER A 35 -34.762 1.582 0.217 1.00 9.65 N ATOM 507 CA SER A 35 -33.783 2.214 -0.642 1.00 9.74 C ATOM 508 C SER A 35 -34.464 2.874 -1.842 1.00 9.44 C ATOM 509 O SER A 35 -33.789 3.412 -2.722 1.00 9.50 O ATOM 510 CB SER A 35 -32.764 1.166 -1.097 1.00 10.04 C ATOM 511 OG SER A 35 -33.419 -0.024 -1.512 1.00 10.16 O ATOM 0 H SER A 35 -35.097 0.681 -0.123 1.00 9.65 H new ATOM 0 HA SER A 35 -33.265 2.997 -0.088 1.00 9.74 H new ATOM 0 HB2 SER A 35 -32.168 1.564 -1.918 1.00 10.04 H new ATOM 0 HB3 SER A 35 -32.076 0.943 -0.282 1.00 10.04 H new ATOM 0 HG SER A 35 -32.755 -0.732 -1.648 1.00 10.16 H new ATOM 517 N ASN A 36 -35.807 2.814 -1.868 1.00 9.30 N ATOM 518 CA ASN A 36 -36.626 3.455 -2.910 1.00 9.24 C ATOM 519 C ASN A 36 -36.521 2.726 -4.252 1.00 8.77 C ATOM 520 O ASN A 36 -37.523 2.505 -4.930 1.00 8.94 O ATOM 521 CB ASN A 36 -36.230 4.924 -3.055 1.00 9.46 C ATOM 522 CG ASN A 36 -37.065 5.689 -4.069 1.00 10.11 C ATOM 523 OD1 ASN A 36 -36.552 6.572 -4.761 1.00 10.51 O ATOM 524 ND2 ASN A 36 -38.352 5.399 -4.145 1.00 10.41 N ATOM 0 H ASN A 36 -36.355 2.318 -1.165 1.00 9.30 H new ATOM 0 HA ASN A 36 -37.669 3.397 -2.599 1.00 9.24 H new ATOM 0 HB2 ASN A 36 -36.318 5.412 -2.084 1.00 9.46 H new ATOM 0 HB3 ASN A 36 -35.181 4.981 -3.346 1.00 9.46 H new ATOM 0 HD21 ASN A 36 -38.953 5.912 -4.790 1.00 10.41 H new ATOM 0 HD22 ASN A 36 -38.744 4.663 -3.558 1.00 10.41 H new ATOM 531 N ASN A 37 -35.315 2.354 -4.637 1.00 8.43 N ATOM 532 CA ASN A 37 -35.106 1.622 -5.878 1.00 8.29 C ATOM 533 C ASN A 37 -35.097 0.123 -5.623 1.00 7.88 C ATOM 534 O ASN A 37 -34.730 -0.661 -6.494 1.00 7.92 O ATOM 535 CB ASN A 37 -33.792 2.045 -6.536 1.00 8.59 C ATOM 536 CG ASN A 37 -33.785 3.504 -6.971 1.00 9.45 C ATOM 537 OD1 ASN A 37 -34.946 4.035 -7.327 1.00 9.82 O flip ATOM 538 ND2 ASN A 37 -32.737 4.146 -6.990 1.00 10.00 N flip ATOM 0 H ASN A 37 -34.463 2.545 -4.110 1.00 8.43 H new ATOM 0 HA ASN A 37 -35.930 1.858 -6.551 1.00 8.29 H new ATOM 0 HB2 ASN A 37 -32.972 1.876 -5.838 1.00 8.59 H new ATOM 0 HB3 ASN A 37 -33.607 1.412 -7.404 1.00 8.59 H new ATOM 0 HD21 ASN A 37 -31.862 3.703 -6.709 1.00 10.00 H new ATOM 0 HD22 ASN A 37 -32.742 5.122 -7.287 1.00 10.00 H new ATOM 545 N MET A 38 -35.507 -0.261 -4.413 1.00 7.75 N ATOM 546 CA MET A 38 -35.567 -1.669 -3.997 1.00 7.70 C ATOM 547 C MET A 38 -34.186 -2.324 -4.086 1.00 7.11 C ATOM 548 O MET A 38 -34.071 -3.544 -4.165 1.00 7.09 O ATOM 549 CB MET A 38 -36.584 -2.466 -4.837 1.00 8.48 C ATOM 550 CG MET A 38 -38.021 -1.971 -4.717 1.00 9.45 C ATOM 551 SD MET A 38 -38.342 -0.497 -5.708 1.00 10.41 S ATOM 552 CE MET A 38 -39.990 -0.070 -5.154 1.00 10.82 C ATOM 0 H MET A 38 -35.808 0.394 -3.691 1.00 7.75 H new ATOM 0 HA MET A 38 -35.898 -1.685 -2.959 1.00 7.70 H new ATOM 0 HB2 MET A 38 -36.284 -2.425 -5.884 1.00 8.48 H new ATOM 0 HB3 MET A 38 -36.546 -3.513 -4.535 1.00 8.48 H new ATOM 0 HG2 MET A 38 -38.700 -2.765 -5.026 1.00 9.45 H new ATOM 0 HG3 MET A 38 -38.239 -1.754 -3.671 1.00 9.45 H new ATOM 0 HE1 MET A 38 -40.329 0.824 -5.677 1.00 10.82 H new ATOM 0 HE2 MET A 38 -40.670 -0.895 -5.366 1.00 10.82 H new ATOM 0 HE3 MET A 38 -39.975 0.121 -4.081 1.00 10.82 H new ATOM 562 N GLY A 39 -33.144 -1.506 -4.035 1.00 6.94 N ATOM 563 CA GLY A 39 -31.799 -2.014 -4.164 1.00 6.72 C ATOM 564 C GLY A 39 -31.331 -1.981 -5.601 1.00 6.82 C ATOM 565 O GLY A 39 -31.057 -0.908 -6.133 1.00 7.22 O ATOM 0 H GLY A 39 -33.210 -0.496 -3.906 1.00 6.94 H new ATOM 0 HA2 GLY A 39 -31.124 -1.421 -3.547 1.00 6.72 H new ATOM 0 HA3 GLY A 39 -31.758 -3.037 -3.790 1.00 6.72 H new ATOM 569 N SER A 40 -31.269 -3.161 -6.222 1.00 6.70 N ATOM 570 CA SER A 40 -30.821 -3.313 -7.607 1.00 7.03 C ATOM 571 C SER A 40 -29.493 -2.603 -7.820 1.00 6.75 C ATOM 572 O SER A 40 -29.426 -1.499 -8.362 1.00 7.15 O ATOM 573 CB SER A 40 -31.885 -2.841 -8.613 1.00 7.71 C ATOM 574 OG SER A 40 -32.346 -1.525 -8.350 1.00 7.71 O ATOM 0 H SER A 40 -31.529 -4.041 -5.776 1.00 6.70 H new ATOM 0 HA SER A 40 -30.670 -4.377 -7.792 1.00 7.03 H new ATOM 0 HB2 SER A 40 -31.469 -2.881 -9.620 1.00 7.71 H new ATOM 0 HB3 SER A 40 -32.730 -3.529 -8.590 1.00 7.71 H new ATOM 0 HG SER A 40 -31.695 -1.057 -7.787 1.00 7.71 H new ATOM 580 N ARG A 41 -28.439 -3.246 -7.366 1.00 6.32 N ATOM 581 CA ARG A 41 -27.134 -2.631 -7.338 1.00 6.15 C ATOM 582 C ARG A 41 -26.138 -3.406 -8.190 1.00 6.66 C ATOM 583 O ARG A 41 -25.918 -4.601 -7.983 1.00 6.86 O ATOM 584 CB ARG A 41 -26.658 -2.530 -5.886 1.00 5.64 C ATOM 585 CG ARG A 41 -26.796 -3.825 -5.112 1.00 5.83 C ATOM 586 CD ARG A 41 -26.120 -3.753 -3.751 1.00 6.30 C ATOM 587 NE ARG A 41 -26.607 -2.643 -2.937 1.00 6.60 N ATOM 588 CZ ARG A 41 -26.412 -2.546 -1.623 1.00 7.29 C ATOM 589 NH1 ARG A 41 -25.744 -3.494 -0.968 1.00 7.72 N ATOM 590 NH2 ARG A 41 -26.876 -1.494 -0.965 1.00 7.82 N ATOM 0 H ARG A 41 -28.463 -4.201 -7.009 1.00 6.32 H new ATOM 0 HA ARG A 41 -27.204 -1.630 -7.763 1.00 6.15 H new ATOM 0 HB2 ARG A 41 -25.613 -2.220 -5.876 1.00 5.64 H new ATOM 0 HB3 ARG A 41 -27.227 -1.751 -5.379 1.00 5.64 H new ATOM 0 HG2 ARG A 41 -27.853 -4.057 -4.980 1.00 5.83 H new ATOM 0 HG3 ARG A 41 -26.361 -4.640 -5.690 1.00 5.83 H new ATOM 0 HD2 ARG A 41 -26.286 -4.689 -3.218 1.00 6.30 H new ATOM 0 HD3 ARG A 41 -25.044 -3.651 -3.890 1.00 6.30 H new ATOM 0 HE ARG A 41 -27.127 -1.899 -3.402 1.00 6.60 H new ATOM 0 HH11 ARG A 41 -25.378 -4.301 -1.473 1.00 7.72 H new ATOM 0 HH12 ARG A 41 -25.599 -3.413 0.038 1.00 7.72 H new ATOM 0 HH21 ARG A 41 -27.381 -0.762 -1.465 1.00 7.82 H new ATOM 0 HH22 ARG A 41 -26.729 -1.416 0.041 1.00 7.82 H new ATOM 604 N LYS A 42 -25.545 -2.723 -9.159 1.00 7.18 N ATOM 605 CA LYS A 42 -24.547 -3.335 -10.025 1.00 7.95 C ATOM 606 C LYS A 42 -23.153 -2.867 -9.627 1.00 7.64 C ATOM 607 O LYS A 42 -22.465 -2.213 -10.415 1.00 7.95 O ATOM 608 CB LYS A 42 -24.806 -3.010 -11.506 1.00 8.85 C ATOM 609 CG LYS A 42 -26.136 -3.524 -12.042 1.00 9.40 C ATOM 610 CD LYS A 42 -27.254 -2.504 -11.889 1.00 8.95 C ATOM 611 CE LYS A 42 -28.557 -3.038 -12.453 1.00 9.61 C ATOM 612 NZ LYS A 42 -29.602 -1.989 -12.554 1.00 9.98 N ATOM 0 H LYS A 42 -25.738 -1.743 -9.366 1.00 7.18 H new ATOM 0 HA LYS A 42 -24.618 -4.416 -9.902 1.00 7.95 H new ATOM 0 HB2 LYS A 42 -24.768 -1.929 -11.640 1.00 8.85 H new ATOM 0 HB3 LYS A 42 -23.999 -3.434 -12.104 1.00 8.85 H new ATOM 0 HG2 LYS A 42 -26.025 -3.783 -13.095 1.00 9.40 H new ATOM 0 HG3 LYS A 42 -26.408 -4.439 -11.516 1.00 9.40 H new ATOM 0 HD2 LYS A 42 -27.384 -2.257 -10.835 1.00 8.95 H new ATOM 0 HD3 LYS A 42 -26.982 -1.581 -12.402 1.00 8.95 H new ATOM 0 HE2 LYS A 42 -28.375 -3.462 -13.440 1.00 9.61 H new ATOM 0 HE3 LYS A 42 -28.919 -3.848 -11.820 1.00 9.61 H new ATOM 0 HZ1 LYS A 42 -30.473 -2.403 -12.944 1.00 9.98 H new ATOM 0 HZ2 LYS A 42 -29.797 -1.601 -11.609 1.00 9.98 H new ATOM 0 HZ3 LYS A 42 -29.270 -1.227 -13.179 1.00 9.98 H new ATOM 626 N ASN A 43 -22.770 -3.184 -8.386 1.00 7.18 N ATOM 627 CA ASN A 43 -21.486 -2.765 -7.813 1.00 6.90 C ATOM 628 C ASN A 43 -21.333 -1.257 -7.898 1.00 6.59 C ATOM 629 O ASN A 43 -20.814 -0.722 -8.881 1.00 7.32 O ATOM 630 CB ASN A 43 -20.314 -3.459 -8.515 1.00 7.86 C ATOM 631 CG ASN A 43 -18.999 -3.323 -7.763 1.00 7.89 C ATOM 632 OD1 ASN A 43 -18.757 -2.347 -7.057 1.00 7.84 O ATOM 633 ND2 ASN A 43 -18.131 -4.314 -7.914 1.00 8.26 N ATOM 0 H ASN A 43 -23.342 -3.739 -7.749 1.00 7.18 H new ATOM 0 HA ASN A 43 -21.475 -3.061 -6.764 1.00 6.90 H new ATOM 0 HB2 ASN A 43 -20.547 -4.517 -8.637 1.00 7.86 H new ATOM 0 HB3 ASN A 43 -20.198 -3.040 -9.515 1.00 7.86 H new ATOM 0 HD21 ASN A 43 -17.230 -4.280 -7.436 1.00 8.26 H new ATOM 0 HD22 ASN A 43 -18.364 -5.110 -8.508 1.00 8.26 H new ATOM 640 N PRO A 44 -21.815 -0.556 -6.869 1.00 5.79 N ATOM 641 CA PRO A 44 -21.805 0.897 -6.827 1.00 5.83 C ATOM 642 C PRO A 44 -20.520 1.443 -6.220 1.00 5.83 C ATOM 643 O PRO A 44 -19.437 0.889 -6.410 1.00 6.26 O ATOM 644 CB PRO A 44 -22.994 1.175 -5.914 1.00 5.35 C ATOM 645 CG PRO A 44 -22.927 0.079 -4.908 1.00 4.82 C ATOM 646 CD PRO A 44 -22.428 -1.129 -5.654 1.00 5.18 C ATOM 0 HA PRO A 44 -21.863 1.363 -7.811 1.00 5.83 H new ATOM 0 HB2 PRO A 44 -22.918 2.156 -5.444 1.00 5.35 H new ATOM 0 HB3 PRO A 44 -23.935 1.157 -6.464 1.00 5.35 H new ATOM 0 HG2 PRO A 44 -22.255 0.339 -4.090 1.00 4.82 H new ATOM 0 HG3 PRO A 44 -23.906 -0.109 -4.468 1.00 4.82 H new ATOM 0 HD2 PRO A 44 -21.703 -1.692 -5.066 1.00 5.18 H new ATOM 0 HD3 PRO A 44 -23.240 -1.813 -5.899 1.00 5.18 H new ATOM 654 N ASP A 45 -20.651 2.528 -5.480 1.00 5.59 N ATOM 655 CA ASP A 45 -19.516 3.140 -4.815 1.00 5.67 C ATOM 656 C ASP A 45 -19.649 3.032 -3.299 1.00 5.46 C ATOM 657 O ASP A 45 -20.364 3.805 -2.657 1.00 5.44 O ATOM 658 CB ASP A 45 -19.355 4.604 -5.249 1.00 6.26 C ATOM 659 CG ASP A 45 -20.616 5.434 -5.061 1.00 6.73 C ATOM 660 OD1 ASP A 45 -21.592 5.225 -5.808 1.00 7.06 O ATOM 661 OD2 ASP A 45 -20.639 6.296 -4.154 1.00 6.98 O ATOM 0 H ASP A 45 -21.538 3.006 -5.324 1.00 5.59 H new ATOM 0 HA ASP A 45 -18.618 2.599 -5.112 1.00 5.67 H new ATOM 0 HB2 ASP A 45 -18.543 5.057 -4.679 1.00 6.26 H new ATOM 0 HB3 ASP A 45 -19.063 4.634 -6.299 1.00 6.26 H new ATOM 666 N PRO A 46 -18.981 2.034 -2.704 1.00 5.77 N ATOM 667 CA PRO A 46 -18.951 1.860 -1.255 1.00 6.07 C ATOM 668 C PRO A 46 -17.972 2.828 -0.598 1.00 6.28 C ATOM 669 O PRO A 46 -17.976 3.014 0.621 1.00 6.83 O ATOM 670 CB PRO A 46 -18.476 0.410 -1.065 1.00 6.80 C ATOM 671 CG PRO A 46 -18.377 -0.179 -2.438 1.00 6.93 C ATOM 672 CD PRO A 46 -18.232 0.976 -3.385 1.00 6.33 C ATOM 0 HA PRO A 46 -19.921 2.057 -0.798 1.00 6.07 H new ATOM 0 HB2 PRO A 46 -17.512 0.379 -0.558 1.00 6.80 H new ATOM 0 HB3 PRO A 46 -19.178 -0.152 -0.450 1.00 6.80 H new ATOM 0 HG2 PRO A 46 -17.522 -0.851 -2.512 1.00 6.93 H new ATOM 0 HG3 PRO A 46 -19.265 -0.766 -2.674 1.00 6.93 H new ATOM 0 HD2 PRO A 46 -17.188 1.250 -3.536 1.00 6.33 H new ATOM 0 HD3 PRO A 46 -18.648 0.751 -4.367 1.00 6.33 H new ATOM 680 N LEU A 47 -17.126 3.436 -1.426 1.00 6.19 N ATOM 681 CA LEU A 47 -16.130 4.396 -0.955 1.00 6.74 C ATOM 682 C LEU A 47 -16.222 5.692 -1.755 1.00 6.79 C ATOM 683 O LEU A 47 -16.597 6.732 -1.211 1.00 7.54 O ATOM 684 CB LEU A 47 -14.706 3.824 -1.054 1.00 7.04 C ATOM 685 CG LEU A 47 -14.382 2.651 -0.122 1.00 7.00 C ATOM 686 CD1 LEU A 47 -14.928 1.340 -0.667 1.00 6.92 C ATOM 687 CD2 LEU A 47 -12.881 2.553 0.086 1.00 7.53 C ATOM 0 H LEU A 47 -17.111 3.279 -2.434 1.00 6.19 H new ATOM 0 HA LEU A 47 -16.342 4.603 0.094 1.00 6.74 H new ATOM 0 HB2 LEU A 47 -14.537 3.502 -2.082 1.00 7.04 H new ATOM 0 HB3 LEU A 47 -13.999 4.628 -0.851 1.00 7.04 H new ATOM 0 HG LEU A 47 -14.866 2.837 0.837 1.00 7.00 H new ATOM 0 HD11 LEU A 47 -14.680 0.530 0.019 1.00 6.92 H new ATOM 0 HD12 LEU A 47 -16.011 1.411 -0.769 1.00 6.92 H new ATOM 0 HD13 LEU A 47 -14.485 1.139 -1.642 1.00 6.92 H new ATOM 0 HD21 LEU A 47 -12.659 1.717 0.749 1.00 7.53 H new ATOM 0 HD22 LEU A 47 -12.390 2.394 -0.874 1.00 7.53 H new ATOM 0 HD23 LEU A 47 -12.514 3.477 0.532 1.00 7.53 H new ATOM 699 N ALA A 48 -15.837 5.612 -3.036 1.00 6.28 N ATOM 700 CA ALA A 48 -15.938 6.728 -3.996 1.00 6.64 C ATOM 701 C ALA A 48 -14.791 7.725 -3.824 1.00 6.21 C ATOM 702 O ALA A 48 -14.340 8.340 -4.789 1.00 6.37 O ATOM 703 CB ALA A 48 -17.288 7.434 -3.904 1.00 7.26 C ATOM 0 H ALA A 48 -15.442 4.764 -3.442 1.00 6.28 H new ATOM 0 HA ALA A 48 -15.858 6.294 -4.993 1.00 6.64 H new ATOM 0 HB1 ALA A 48 -17.322 8.249 -4.627 1.00 7.26 H new ATOM 0 HB2 ALA A 48 -18.086 6.723 -4.120 1.00 7.26 H new ATOM 0 HB3 ALA A 48 -17.422 7.834 -2.899 1.00 7.26 H new ATOM 709 N THR A 49 -14.337 7.886 -2.593 1.00 5.97 N ATOM 710 CA THR A 49 -13.222 8.766 -2.293 1.00 5.78 C ATOM 711 C THR A 49 -11.937 8.248 -2.938 1.00 5.51 C ATOM 712 O THR A 49 -11.220 8.993 -3.608 1.00 5.78 O ATOM 713 CB THR A 49 -13.015 8.870 -0.773 1.00 5.98 C ATOM 714 OG1 THR A 49 -14.280 9.040 -0.120 1.00 6.42 O ATOM 715 CG2 THR A 49 -12.097 10.034 -0.433 1.00 6.50 C ATOM 0 H THR A 49 -14.728 7.413 -1.778 1.00 5.97 H new ATOM 0 HA THR A 49 -13.455 9.751 -2.697 1.00 5.78 H new ATOM 0 HB THR A 49 -12.549 7.949 -0.424 1.00 5.98 H new ATOM 0 HG1 THR A 49 -14.142 9.104 0.848 1.00 6.42 H new ATOM 0 HG21 THR A 49 -11.964 10.089 0.647 1.00 6.50 H new ATOM 0 HG22 THR A 49 -11.129 9.885 -0.910 1.00 6.50 H new ATOM 0 HG23 THR A 49 -12.539 10.963 -0.792 1.00 6.50 H new ATOM 723 N GLU A 50 -11.671 6.957 -2.733 1.00 5.40 N ATOM 724 CA GLU A 50 -10.462 6.300 -3.234 1.00 5.68 C ATOM 725 C GLU A 50 -9.204 7.007 -2.718 1.00 5.52 C ATOM 726 O GLU A 50 -8.152 6.981 -3.358 1.00 5.73 O ATOM 727 CB GLU A 50 -10.466 6.255 -4.765 1.00 6.30 C ATOM 728 CG GLU A 50 -11.785 5.769 -5.361 1.00 7.02 C ATOM 729 CD GLU A 50 -12.270 4.462 -4.761 1.00 8.02 C ATOM 730 OE1 GLU A 50 -11.888 3.389 -5.278 1.00 8.59 O ATOM 731 OE2 GLU A 50 -13.024 4.505 -3.761 1.00 8.40 O ATOM 0 H GLU A 50 -12.290 6.335 -2.213 1.00 5.40 H new ATOM 0 HA GLU A 50 -10.453 5.276 -2.861 1.00 5.68 H new ATOM 0 HB2 GLU A 50 -10.249 7.252 -5.150 1.00 6.30 H new ATOM 0 HB3 GLU A 50 -9.662 5.601 -5.103 1.00 6.30 H new ATOM 0 HG2 GLU A 50 -12.547 6.534 -5.212 1.00 7.02 H new ATOM 0 HG3 GLU A 50 -11.665 5.644 -6.437 1.00 7.02 H new ATOM 738 N GLU A 51 -9.340 7.625 -1.537 1.00 5.43 N ATOM 739 CA GLU A 51 -8.271 8.389 -0.884 1.00 5.45 C ATOM 740 C GLU A 51 -7.967 9.686 -1.626 1.00 5.48 C ATOM 741 O GLU A 51 -8.142 10.767 -1.063 1.00 5.85 O ATOM 742 CB GLU A 51 -6.992 7.559 -0.714 1.00 5.47 C ATOM 743 CG GLU A 51 -7.141 6.413 0.274 1.00 6.03 C ATOM 744 CD GLU A 51 -5.808 5.912 0.791 1.00 6.79 C ATOM 745 OE1 GLU A 51 -5.210 5.014 0.162 1.00 7.46 O ATOM 746 OE2 GLU A 51 -5.355 6.409 1.846 1.00 6.93 O ATOM 0 H GLU A 51 -10.208 7.607 -1.002 1.00 5.43 H new ATOM 0 HA GLU A 51 -8.640 8.645 0.109 1.00 5.45 H new ATOM 0 HB2 GLU A 51 -6.698 7.157 -1.683 1.00 5.47 H new ATOM 0 HB3 GLU A 51 -6.185 8.213 -0.382 1.00 5.47 H new ATOM 0 HG2 GLU A 51 -7.753 6.740 1.115 1.00 6.03 H new ATOM 0 HG3 GLU A 51 -7.672 5.591 -0.206 1.00 6.03 H new ATOM 753 N VAL A 52 -7.535 9.554 -2.885 1.00 5.42 N ATOM 754 CA VAL A 52 -7.117 10.681 -3.732 1.00 5.86 C ATOM 755 C VAL A 52 -6.348 11.753 -2.929 1.00 6.11 C ATOM 756 O VAL A 52 -6.762 12.908 -2.822 1.00 6.55 O ATOM 757 CB VAL A 52 -8.321 11.289 -4.522 1.00 6.43 C ATOM 758 CG1 VAL A 52 -9.364 11.918 -3.605 1.00 6.99 C ATOM 759 CG2 VAL A 52 -7.837 12.295 -5.562 1.00 6.80 C ATOM 0 H VAL A 52 -7.464 8.650 -3.352 1.00 5.42 H new ATOM 0 HA VAL A 52 -6.421 10.285 -4.471 1.00 5.86 H new ATOM 0 HB VAL A 52 -8.810 10.462 -5.037 1.00 6.43 H new ATOM 0 HG11 VAL A 52 -10.178 12.325 -4.205 1.00 6.99 H new ATOM 0 HG12 VAL A 52 -9.757 11.160 -2.927 1.00 6.99 H new ATOM 0 HG13 VAL A 52 -8.904 12.719 -3.027 1.00 6.99 H new ATOM 0 HG21 VAL A 52 -8.693 12.704 -6.099 1.00 6.80 H new ATOM 0 HG22 VAL A 52 -7.301 13.103 -5.065 1.00 6.80 H new ATOM 0 HG23 VAL A 52 -7.171 11.798 -6.267 1.00 6.80 H new ATOM 769 N PRO A 53 -5.198 11.372 -2.345 1.00 6.09 N ATOM 770 CA PRO A 53 -4.440 12.254 -1.451 1.00 6.51 C ATOM 771 C PRO A 53 -3.785 13.425 -2.180 1.00 6.99 C ATOM 772 O PRO A 53 -4.156 14.582 -1.974 1.00 7.85 O ATOM 773 CB PRO A 53 -3.369 11.336 -0.847 1.00 6.60 C ATOM 774 CG PRO A 53 -3.764 9.947 -1.225 1.00 6.37 C ATOM 775 CD PRO A 53 -4.547 10.068 -2.497 1.00 6.00 C ATOM 0 HA PRO A 53 -5.092 12.716 -0.710 1.00 6.51 H new ATOM 0 HB2 PRO A 53 -2.380 11.581 -1.235 1.00 6.60 H new ATOM 0 HB3 PRO A 53 -3.323 11.448 0.236 1.00 6.60 H new ATOM 0 HG2 PRO A 53 -2.886 9.317 -1.367 1.00 6.37 H new ATOM 0 HG3 PRO A 53 -4.364 9.486 -0.441 1.00 6.37 H new ATOM 0 HD2 PRO A 53 -3.902 10.036 -3.375 1.00 6.00 H new ATOM 0 HD3 PRO A 53 -5.273 9.262 -2.605 1.00 6.00 H new ATOM 783 N ASN A 54 -2.807 13.126 -3.027 1.00 6.65 N ATOM 784 CA ASN A 54 -2.056 14.179 -3.706 1.00 7.32 C ATOM 785 C ASN A 54 -2.372 14.236 -5.185 1.00 7.87 C ATOM 786 O ASN A 54 -2.404 15.310 -5.785 1.00 8.62 O ATOM 787 CB ASN A 54 -0.549 13.996 -3.498 1.00 7.53 C ATOM 788 CG ASN A 54 -0.121 14.245 -2.068 1.00 7.80 C ATOM 789 OD1 ASN A 54 -0.082 13.328 -1.254 1.00 7.76 O ATOM 790 ND2 ASN A 54 0.203 15.490 -1.751 1.00 8.37 N ATOM 0 H ASN A 54 -2.517 12.176 -3.259 1.00 6.65 H new ATOM 0 HA ASN A 54 -2.363 15.126 -3.262 1.00 7.32 H new ATOM 0 HB2 ASN A 54 -0.267 12.983 -3.786 1.00 7.53 H new ATOM 0 HB3 ASN A 54 -0.010 14.676 -4.158 1.00 7.53 H new ATOM 0 HD21 ASN A 54 0.498 15.714 -0.801 1.00 8.37 H new ATOM 0 HD22 ASN A 54 0.157 16.224 -2.457 1.00 8.37 H new ATOM 797 N GLN A 55 -2.604 13.077 -5.757 1.00 7.71 N ATOM 798 CA GLN A 55 -2.866 12.956 -7.190 1.00 8.46 C ATOM 799 C GLN A 55 -3.416 11.574 -7.541 1.00 8.71 C ATOM 800 O GLN A 55 -4.564 11.446 -7.955 1.00 9.31 O ATOM 801 CB GLN A 55 -1.594 13.261 -8.002 1.00 9.37 C ATOM 802 CG GLN A 55 -0.345 12.539 -7.509 1.00 9.49 C ATOM 803 CD GLN A 55 0.880 12.831 -8.351 1.00 9.90 C ATOM 804 OE1 GLN A 55 1.161 12.131 -9.325 1.00 10.49 O ATOM 805 NE2 GLN A 55 1.615 13.868 -7.987 1.00 9.79 N ATOM 0 H GLN A 55 -2.619 12.190 -5.253 1.00 7.71 H new ATOM 0 HA GLN A 55 -3.627 13.691 -7.453 1.00 8.46 H new ATOM 0 HB2 GLN A 55 -1.768 12.990 -9.043 1.00 9.37 H new ATOM 0 HB3 GLN A 55 -1.411 14.335 -7.978 1.00 9.37 H new ATOM 0 HG2 GLN A 55 -0.147 12.830 -6.477 1.00 9.49 H new ATOM 0 HG3 GLN A 55 -0.530 11.465 -7.507 1.00 9.49 H new ATOM 0 HE21 GLN A 55 1.348 14.422 -7.174 1.00 9.79 H new ATOM 0 HE22 GLN A 55 2.449 14.114 -8.520 1.00 9.79 H new ATOM 814 N GLU A 56 -2.603 10.543 -7.364 1.00 8.44 N ATOM 815 CA GLU A 56 -3.016 9.192 -7.699 1.00 8.86 C ATOM 816 C GLU A 56 -3.099 8.345 -6.431 1.00 8.25 C ATOM 817 O GLU A 56 -4.124 8.321 -5.751 1.00 8.21 O ATOM 818 CB GLU A 56 -2.028 8.573 -8.695 1.00 9.28 C ATOM 819 CG GLU A 56 -2.545 7.323 -9.379 1.00 10.30 C ATOM 820 CD GLU A 56 -3.582 7.627 -10.438 1.00 10.82 C ATOM 821 OE1 GLU A 56 -4.717 7.992 -10.067 1.00 11.15 O ATOM 822 OE2 GLU A 56 -3.281 7.487 -11.640 1.00 11.07 O ATOM 0 H GLU A 56 -1.656 10.618 -6.991 1.00 8.44 H new ATOM 0 HA GLU A 56 -4.002 9.223 -8.163 1.00 8.86 H new ATOM 0 HB2 GLU A 56 -1.781 9.315 -9.455 1.00 9.28 H new ATOM 0 HB3 GLU A 56 -1.103 8.332 -8.171 1.00 9.28 H new ATOM 0 HG2 GLU A 56 -1.710 6.791 -9.835 1.00 10.30 H new ATOM 0 HG3 GLU A 56 -2.978 6.657 -8.632 1.00 10.30 H new ATOM 829 N GLN A 57 -1.993 7.700 -6.100 1.00 8.02 N ATOM 830 CA GLN A 57 -1.895 6.872 -4.906 1.00 7.71 C ATOM 831 C GLN A 57 -0.640 7.256 -4.150 1.00 6.84 C ATOM 832 O GLN A 57 0.385 7.561 -4.764 1.00 6.77 O ATOM 833 CB GLN A 57 -1.847 5.381 -5.268 1.00 8.64 C ATOM 834 CG GLN A 57 -0.727 5.020 -6.236 1.00 9.62 C ATOM 835 CD GLN A 57 -0.633 3.530 -6.511 1.00 10.46 C ATOM 836 OE1 GLN A 57 -1.627 2.806 -6.451 1.00 10.72 O ATOM 837 NE2 GLN A 57 0.568 3.061 -6.817 1.00 11.09 N ATOM 0 H GLN A 57 -1.136 7.735 -6.651 1.00 8.02 H new ATOM 0 HA GLN A 57 -2.777 7.038 -4.287 1.00 7.71 H new ATOM 0 HB2 GLN A 57 -1.727 4.798 -4.355 1.00 8.64 H new ATOM 0 HB3 GLN A 57 -2.802 5.092 -5.707 1.00 8.64 H new ATOM 0 HG2 GLN A 57 -0.884 5.548 -7.177 1.00 9.62 H new ATOM 0 HG3 GLN A 57 0.222 5.369 -5.830 1.00 9.62 H new ATOM 0 HE21 GLN A 57 1.367 3.693 -6.857 1.00 11.09 H new ATOM 0 HE22 GLN A 57 0.693 2.068 -7.013 1.00 11.09 H new ATOM 846 N ILE A 58 -0.706 7.254 -2.829 1.00 6.43 N ATOM 847 CA ILE A 58 0.434 7.683 -2.037 1.00 5.79 C ATOM 848 C ILE A 58 0.814 6.629 -0.993 1.00 5.74 C ATOM 849 O ILE A 58 0.432 6.723 0.174 1.00 5.48 O ATOM 850 CB ILE A 58 0.183 9.047 -1.348 1.00 5.36 C ATOM 851 CG1 ILE A 58 -0.248 10.105 -2.375 1.00 5.76 C ATOM 852 CG2 ILE A 58 1.431 9.511 -0.609 1.00 5.36 C ATOM 853 CD1 ILE A 58 0.790 10.403 -3.441 1.00 6.29 C ATOM 0 H ILE A 58 -1.522 6.965 -2.290 1.00 6.43 H new ATOM 0 HA ILE A 58 1.266 7.805 -2.730 1.00 5.79 H new ATOM 0 HB ILE A 58 -0.623 8.917 -0.626 1.00 5.36 H new ATOM 0 HG12 ILE A 58 -1.164 9.770 -2.861 1.00 5.76 H new ATOM 0 HG13 ILE A 58 -0.486 11.029 -1.848 1.00 5.76 H new ATOM 0 HG21 ILE A 58 1.235 10.471 -0.131 1.00 5.36 H new ATOM 0 HG22 ILE A 58 1.699 8.776 0.150 1.00 5.36 H new ATOM 0 HG23 ILE A 58 2.254 9.619 -1.316 1.00 5.36 H new ATOM 0 HD11 ILE A 58 0.404 11.160 -4.124 1.00 6.29 H new ATOM 0 HD12 ILE A 58 1.701 10.771 -2.969 1.00 6.29 H new ATOM 0 HD13 ILE A 58 1.012 9.492 -3.997 1.00 6.29 H new ATOM 865 N PRO A 59 1.524 5.574 -1.425 1.00 6.40 N ATOM 866 CA PRO A 59 2.106 4.581 -0.541 1.00 6.85 C ATOM 867 C PRO A 59 3.595 4.833 -0.319 1.00 6.63 C ATOM 868 O PRO A 59 4.331 3.958 0.137 1.00 7.28 O ATOM 869 CB PRO A 59 1.894 3.297 -1.338 1.00 7.95 C ATOM 870 CG PRO A 59 1.962 3.714 -2.781 1.00 8.02 C ATOM 871 CD PRO A 59 1.768 5.214 -2.830 1.00 7.12 C ATOM 0 HA PRO A 59 1.666 4.573 0.456 1.00 6.85 H new ATOM 0 HB2 PRO A 59 2.660 2.558 -1.105 1.00 7.95 H new ATOM 0 HB3 PRO A 59 0.931 2.843 -1.104 1.00 7.95 H new ATOM 0 HG2 PRO A 59 2.923 3.437 -3.215 1.00 8.02 H new ATOM 0 HG3 PRO A 59 1.191 3.208 -3.363 1.00 8.02 H new ATOM 0 HD2 PRO A 59 2.648 5.720 -3.227 1.00 7.12 H new ATOM 0 HD3 PRO A 59 0.927 5.490 -3.467 1.00 7.12 H new ATOM 879 N GLU A 60 4.025 6.044 -0.651 1.00 5.93 N ATOM 880 CA GLU A 60 5.433 6.399 -0.613 1.00 5.88 C ATOM 881 C GLU A 60 5.648 7.662 0.210 1.00 5.80 C ATOM 882 O GLU A 60 6.720 8.273 0.150 1.00 5.92 O ATOM 883 CB GLU A 60 5.940 6.602 -2.037 1.00 5.78 C ATOM 884 CG GLU A 60 5.171 7.661 -2.795 1.00 5.71 C ATOM 885 CD GLU A 60 5.518 7.672 -4.263 1.00 6.20 C ATOM 886 OE1 GLU A 60 6.510 8.322 -4.640 1.00 6.44 O ATOM 887 OE2 GLU A 60 4.796 7.020 -5.048 1.00 6.61 O ATOM 0 H GLU A 60 3.411 6.801 -0.952 1.00 5.93 H new ATOM 0 HA GLU A 60 5.991 5.590 -0.141 1.00 5.88 H new ATOM 0 HB2 GLU A 60 6.994 6.879 -2.005 1.00 5.78 H new ATOM 0 HB3 GLU A 60 5.875 5.658 -2.577 1.00 5.78 H new ATOM 0 HG2 GLU A 60 4.102 7.486 -2.677 1.00 5.71 H new ATOM 0 HG3 GLU A 60 5.383 8.640 -2.365 1.00 5.71 H new ATOM 894 N GLU A 61 4.626 8.025 0.996 1.00 5.98 N ATOM 895 CA GLU A 61 4.634 9.241 1.820 1.00 6.40 C ATOM 896 C GLU A 61 4.648 10.506 0.958 1.00 6.67 C ATOM 897 O GLU A 61 3.708 11.303 0.985 1.00 7.45 O ATOM 898 CB GLU A 61 5.831 9.255 2.784 1.00 6.95 C ATOM 899 CG GLU A 61 5.808 8.153 3.840 1.00 7.52 C ATOM 900 CD GLU A 61 6.226 6.797 3.299 1.00 8.17 C ATOM 901 OE1 GLU A 61 7.431 6.594 3.042 1.00 8.72 O ATOM 902 OE2 GLU A 61 5.348 5.924 3.132 1.00 8.32 O ATOM 0 H GLU A 61 3.767 7.481 1.079 1.00 5.98 H new ATOM 0 HA GLU A 61 3.714 9.232 2.404 1.00 6.40 H new ATOM 0 HB2 GLU A 61 6.749 9.165 2.204 1.00 6.95 H new ATOM 0 HB3 GLU A 61 5.865 10.222 3.287 1.00 6.95 H new ATOM 0 HG2 GLU A 61 6.471 8.430 4.659 1.00 7.52 H new ATOM 0 HG3 GLU A 61 4.803 8.077 4.255 1.00 7.52 H new ATOM 909 N GLY A 62 5.717 10.691 0.206 1.00 6.22 N ATOM 910 CA GLY A 62 5.845 11.866 -0.633 1.00 6.69 C ATOM 911 C GLY A 62 6.853 12.852 -0.079 1.00 6.92 C ATOM 912 O GLY A 62 7.162 13.869 -0.706 1.00 7.40 O ATOM 0 H GLY A 62 6.505 10.046 0.159 1.00 6.22 H new ATOM 0 HA2 GLY A 62 6.147 11.564 -1.636 1.00 6.69 H new ATOM 0 HA3 GLY A 62 4.874 12.353 -0.725 1.00 6.69 H new ATOM 916 N PHE A 63 7.362 12.536 1.103 1.00 6.81 N ATOM 917 CA PHE A 63 8.323 13.383 1.805 1.00 7.27 C ATOM 918 C PHE A 63 9.480 12.540 2.347 1.00 6.90 C ATOM 919 O PHE A 63 9.719 12.471 3.553 1.00 7.34 O ATOM 920 CB PHE A 63 7.614 14.143 2.935 1.00 8.02 C ATOM 921 CG PHE A 63 6.622 13.312 3.706 1.00 7.85 C ATOM 922 CD1 PHE A 63 7.019 12.562 4.799 1.00 8.09 C ATOM 923 CD2 PHE A 63 5.288 13.283 3.329 1.00 7.70 C ATOM 924 CE1 PHE A 63 6.108 11.798 5.499 1.00 8.21 C ATOM 925 CE2 PHE A 63 4.373 12.521 4.025 1.00 7.74 C ATOM 926 CZ PHE A 63 4.783 11.778 5.113 1.00 8.00 C ATOM 0 H PHE A 63 7.121 11.682 1.606 1.00 6.81 H new ATOM 0 HA PHE A 63 8.739 14.110 1.108 1.00 7.27 H new ATOM 0 HB2 PHE A 63 8.364 14.528 3.626 1.00 8.02 H new ATOM 0 HB3 PHE A 63 7.098 15.005 2.511 1.00 8.02 H new ATOM 0 HD1 PHE A 63 8.054 12.575 5.108 1.00 8.09 H new ATOM 0 HD2 PHE A 63 4.961 13.864 2.480 1.00 7.70 H new ATOM 0 HE1 PHE A 63 6.432 11.216 6.349 1.00 8.21 H new ATOM 0 HE2 PHE A 63 3.337 12.506 3.719 1.00 7.74 H new ATOM 0 HZ PHE A 63 4.069 11.182 5.661 1.00 8.00 H new ATOM 936 N ILE A 64 10.197 11.890 1.444 1.00 6.31 N ATOM 937 CA ILE A 64 11.269 10.985 1.834 1.00 6.14 C ATOM 938 C ILE A 64 12.569 11.761 2.040 1.00 6.65 C ATOM 939 O ILE A 64 13.534 11.238 2.600 1.00 6.98 O ATOM 940 CB ILE A 64 11.476 9.870 0.786 1.00 5.61 C ATOM 941 CG1 ILE A 64 10.122 9.385 0.259 1.00 5.10 C ATOM 942 CG2 ILE A 64 12.246 8.704 1.405 1.00 5.86 C ATOM 943 CD1 ILE A 64 10.233 8.343 -0.833 1.00 5.02 C ATOM 0 H ILE A 64 10.057 11.971 0.437 1.00 6.31 H new ATOM 0 HA ILE A 64 10.981 10.514 2.774 1.00 6.14 H new ATOM 0 HB ILE A 64 12.054 10.272 -0.046 1.00 5.61 H new ATOM 0 HG12 ILE A 64 9.547 8.971 1.087 1.00 5.10 H new ATOM 0 HG13 ILE A 64 9.563 10.240 -0.122 1.00 5.10 H new ATOM 0 HG21 ILE A 64 12.387 7.923 0.658 1.00 5.86 H new ATOM 0 HG22 ILE A 64 13.218 9.053 1.752 1.00 5.86 H new ATOM 0 HG23 ILE A 64 11.683 8.303 2.248 1.00 5.86 H new ATOM 0 HD11 ILE A 64 9.235 8.047 -1.157 1.00 5.02 H new ATOM 0 HD12 ILE A 64 10.780 8.759 -1.679 1.00 5.02 H new ATOM 0 HD13 ILE A 64 10.764 7.471 -0.451 1.00 5.02 H new ATOM 955 N HIS A 65 12.576 13.023 1.591 1.00 6.99 N ATOM 956 CA HIS A 65 13.710 13.932 1.797 1.00 7.71 C ATOM 957 C HIS A 65 14.946 13.426 1.048 1.00 7.41 C ATOM 958 O HIS A 65 16.072 13.807 1.351 1.00 7.99 O ATOM 959 CB HIS A 65 14.002 14.068 3.303 1.00 8.57 C ATOM 960 CG HIS A 65 14.860 15.240 3.678 1.00 9.17 C ATOM 961 ND1 HIS A 65 16.110 15.116 4.250 1.00 9.64 N ATOM 962 CD2 HIS A 65 14.621 16.567 3.594 1.00 9.60 C ATOM 963 CE1 HIS A 65 16.593 16.312 4.504 1.00 10.31 C ATOM 964 NE2 HIS A 65 15.711 17.212 4.113 1.00 10.28 N ATOM 0 H HIS A 65 11.800 13.440 1.077 1.00 6.99 H new ATOM 0 HA HIS A 65 13.454 14.914 1.400 1.00 7.71 H new ATOM 0 HB2 HIS A 65 13.054 14.145 3.836 1.00 8.57 H new ATOM 0 HB3 HIS A 65 14.488 13.155 3.648 1.00 8.57 H new ATOM 0 HD2 HIS A 65 13.734 17.033 3.192 1.00 9.60 H new ATOM 0 HE1 HIS A 65 17.551 16.522 4.957 1.00 10.31 H new ATOM 0 HE2 HIS A 65 15.823 18.223 4.186 1.00 10.28 H new ATOM 973 N THR A 66 14.716 12.607 0.027 1.00 6.67 N ATOM 974 CA THR A 66 15.796 11.940 -0.686 1.00 6.47 C ATOM 975 C THR A 66 16.432 12.869 -1.708 1.00 6.60 C ATOM 976 O THR A 66 17.513 12.588 -2.228 1.00 6.62 O ATOM 977 CB THR A 66 15.289 10.682 -1.392 1.00 6.64 C ATOM 978 OG1 THR A 66 14.043 10.281 -0.820 1.00 7.18 O ATOM 979 CG2 THR A 66 16.285 9.548 -1.248 1.00 6.82 C ATOM 0 H THR A 66 13.784 12.389 -0.326 1.00 6.67 H new ATOM 0 HA THR A 66 16.547 11.658 0.052 1.00 6.47 H new ATOM 0 HB THR A 66 15.160 10.910 -2.450 1.00 6.64 H new ATOM 0 HG1 THR A 66 13.718 9.476 -1.275 1.00 7.18 H new ATOM 0 HG21 THR A 66 15.905 8.663 -1.758 1.00 6.82 H new ATOM 0 HG22 THR A 66 17.237 9.841 -1.691 1.00 6.82 H new ATOM 0 HG23 THR A 66 16.431 9.324 -0.191 1.00 6.82 H new ATOM 987 N GLN A 67 15.763 13.988 -1.983 1.00 6.89 N ATOM 988 CA GLN A 67 16.342 15.040 -2.816 1.00 7.37 C ATOM 989 C GLN A 67 17.481 15.710 -2.051 1.00 7.24 C ATOM 990 O GLN A 67 18.220 16.541 -2.585 1.00 7.66 O ATOM 991 CB GLN A 67 15.270 16.066 -3.205 1.00 8.01 C ATOM 992 CG GLN A 67 14.079 15.449 -3.924 1.00 8.35 C ATOM 993 CD GLN A 67 13.016 16.468 -4.298 1.00 9.02 C ATOM 994 OE1 GLN A 67 12.913 17.549 -3.535 1.00 9.58 O flip ATOM 995 NE2 GLN A 67 12.292 16.288 -5.275 1.00 9.24 N flip ATOM 0 H GLN A 67 14.823 14.189 -1.642 1.00 6.89 H new ATOM 0 HA GLN A 67 16.734 14.604 -3.735 1.00 7.37 H new ATOM 0 HB2 GLN A 67 14.920 16.574 -2.306 1.00 8.01 H new ATOM 0 HB3 GLN A 67 15.719 16.825 -3.846 1.00 8.01 H new ATOM 0 HG2 GLN A 67 14.427 14.948 -4.827 1.00 8.35 H new ATOM 0 HG3 GLN A 67 13.633 14.685 -3.287 1.00 8.35 H new ATOM 0 HE21 GLN A 67 12.398 15.445 -5.840 1.00 9.24 H new ATOM 0 HE22 GLN A 67 11.585 16.981 -5.521 1.00 9.24 H new