USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=8 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 37 ASN : amide:sc= 0.272 K(o=0.81,f=-10!) USER MOD Set 1.2: A 42 LYS NZ :NH3+ -137:sc= 0.537 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 130:sc= 0.0439 USER MOD Single : A 36 ASN : amide:sc= 1.15 K(o=1.2,f=-0.021) USER MOD Single : A 38 MET CE :methyl -164:sc= -0.0978 (180deg=-0.499) USER MOD Single : A 40 SER OG : rot 180:sc= 0.0147 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot -31:sc= 0.557 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.153 F(o=-1.6!,f=-0.15) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 GLN : amide:sc= -0.0576 K(o=-0.058,f=-1) USER MOD Single : A 65 HIS : no HD1:sc= -0.0121 X(o=-0.012,f=-0.0059) USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.182 USER MOD Single : A 67 GLN : amide:sc= 0.751 K(o=0.75,f=-0.034) USER MOD ----------------------------------------------------------------- ATOM 443 N PHE A 31 -43.942 6.210 -6.801 1.00 7.30 N ATOM 444 CA PHE A 31 -42.544 5.892 -6.633 1.00 7.33 C ATOM 445 C PHE A 31 -42.404 4.391 -6.514 1.00 7.51 C ATOM 446 O PHE A 31 -41.305 3.851 -6.549 1.00 7.81 O ATOM 447 CB PHE A 31 -42.000 6.588 -5.382 1.00 7.36 C ATOM 448 CG PHE A 31 -42.283 8.065 -5.366 1.00 7.57 C ATOM 449 CD1 PHE A 31 -41.776 8.887 -6.361 1.00 7.70 C ATOM 450 CD2 PHE A 31 -43.036 8.636 -4.349 1.00 7.97 C ATOM 451 CE1 PHE A 31 -42.015 10.248 -6.345 1.00 8.21 C ATOM 452 CE2 PHE A 31 -43.279 9.997 -4.330 1.00 8.50 C ATOM 453 CZ PHE A 31 -42.846 10.788 -5.348 1.00 8.62 C ATOM 0 HA PHE A 31 -41.970 6.242 -7.491 1.00 7.33 H new ATOM 0 HB2 PHE A 31 -42.440 6.129 -4.496 1.00 7.36 H new ATOM 0 HB3 PHE A 31 -40.923 6.428 -5.322 1.00 7.36 H new ATOM 0 HD1 PHE A 31 -41.187 8.458 -7.158 1.00 7.70 H new ATOM 0 HD2 PHE A 31 -43.436 8.011 -3.565 1.00 7.97 H new ATOM 0 HE1 PHE A 31 -41.568 10.890 -7.090 1.00 8.21 H new ATOM 0 HE2 PHE A 31 -43.816 10.435 -3.502 1.00 8.50 H new ATOM 0 HZ PHE A 31 -43.139 11.827 -5.390 1.00 8.62 H new ATOM 463 N SER A 32 -43.552 3.742 -6.336 1.00 7.60 N ATOM 464 CA SER A 32 -43.659 2.286 -6.320 1.00 8.12 C ATOM 465 C SER A 32 -42.699 1.655 -5.312 1.00 8.57 C ATOM 466 O SER A 32 -42.261 0.522 -5.485 1.00 9.15 O ATOM 467 CB SER A 32 -43.417 1.751 -7.730 1.00 8.65 C ATOM 468 OG SER A 32 -44.324 2.334 -8.651 1.00 9.33 O ATOM 0 H SER A 32 -44.444 4.218 -6.197 1.00 7.60 H new ATOM 0 HA SER A 32 -44.664 2.012 -5.999 1.00 8.12 H new ATOM 0 HB2 SER A 32 -42.393 1.966 -8.035 1.00 8.65 H new ATOM 0 HB3 SER A 32 -43.530 0.667 -7.737 1.00 8.65 H new ATOM 0 HG SER A 32 -44.152 1.980 -9.548 1.00 9.33 H new ATOM 474 N ASP A 33 -42.394 2.409 -4.254 1.00 8.53 N ATOM 475 CA ASP A 33 -41.513 1.952 -3.181 1.00 9.12 C ATOM 476 C ASP A 33 -40.097 1.692 -3.680 1.00 9.48 C ATOM 477 O ASP A 33 -39.300 1.047 -3.001 1.00 10.03 O ATOM 478 CB ASP A 33 -42.083 0.717 -2.480 1.00 9.83 C ATOM 479 CG ASP A 33 -43.265 1.072 -1.605 1.00 10.39 C ATOM 480 OD1 ASP A 33 -44.396 1.120 -2.129 1.00 10.68 O ATOM 481 OD2 ASP A 33 -43.064 1.288 -0.392 1.00 10.73 O ATOM 0 H ASP A 33 -42.752 3.354 -4.118 1.00 8.53 H new ATOM 0 HA ASP A 33 -41.457 2.758 -2.449 1.00 9.12 H new ATOM 0 HB2 ASP A 33 -42.388 -0.017 -3.225 1.00 9.83 H new ATOM 0 HB3 ASP A 33 -41.307 0.251 -1.873 1.00 9.83 H new ATOM 486 N PHE A 34 -39.775 2.245 -4.853 1.00 9.37 N ATOM 487 CA PHE A 34 -38.412 2.220 -5.374 1.00 9.94 C ATOM 488 C PHE A 34 -37.488 3.021 -4.460 1.00 9.93 C ATOM 489 O PHE A 34 -36.264 3.006 -4.603 1.00 10.33 O ATOM 490 CB PHE A 34 -38.374 2.782 -6.797 1.00 9.89 C ATOM 491 CG PHE A 34 -38.790 1.784 -7.840 1.00 10.10 C ATOM 492 CD1 PHE A 34 -38.004 0.680 -8.111 1.00 10.53 C ATOM 493 CD2 PHE A 34 -39.972 1.952 -8.549 1.00 10.09 C ATOM 494 CE1 PHE A 34 -38.382 -0.240 -9.069 1.00 10.95 C ATOM 495 CE2 PHE A 34 -40.354 1.037 -9.512 1.00 10.50 C ATOM 496 CZ PHE A 34 -39.562 -0.061 -9.770 1.00 10.92 C ATOM 0 H PHE A 34 -40.446 2.717 -5.460 1.00 9.37 H new ATOM 0 HA PHE A 34 -38.067 1.187 -5.403 1.00 9.94 H new ATOM 0 HB2 PHE A 34 -39.028 3.652 -6.855 1.00 9.89 H new ATOM 0 HB3 PHE A 34 -37.364 3.128 -7.017 1.00 9.89 H new ATOM 0 HD1 PHE A 34 -37.083 0.535 -7.567 1.00 10.53 H new ATOM 0 HD2 PHE A 34 -40.600 2.807 -8.346 1.00 10.09 H new ATOM 0 HE1 PHE A 34 -37.758 -1.098 -9.271 1.00 10.95 H new ATOM 0 HE2 PHE A 34 -41.272 1.182 -10.062 1.00 10.50 H new ATOM 0 HZ PHE A 34 -39.862 -0.780 -10.518 1.00 10.92 H new ATOM 506 N SER A 35 -38.102 3.744 -3.538 1.00 9.65 N ATOM 507 CA SER A 35 -37.386 4.459 -2.493 1.00 9.74 C ATOM 508 C SER A 35 -38.217 4.479 -1.216 1.00 9.44 C ATOM 509 O SER A 35 -37.671 4.461 -0.112 1.00 9.50 O ATOM 510 CB SER A 35 -37.067 5.888 -2.943 1.00 10.04 C ATOM 511 OG SER A 35 -36.305 5.881 -4.136 1.00 10.16 O ATOM 0 H SER A 35 -39.115 3.852 -3.493 1.00 9.65 H new ATOM 0 HA SER A 35 -36.446 3.944 -2.296 1.00 9.74 H new ATOM 0 HB2 SER A 35 -37.994 6.440 -3.101 1.00 10.04 H new ATOM 0 HB3 SER A 35 -36.517 6.407 -2.158 1.00 10.04 H new ATOM 0 HG SER A 35 -36.715 6.485 -4.790 1.00 10.16 H new ATOM 517 N ASN A 36 -39.542 4.503 -1.391 1.00 9.30 N ATOM 518 CA ASN A 36 -40.502 4.528 -0.280 1.00 9.24 C ATOM 519 C ASN A 36 -40.489 5.880 0.427 1.00 8.77 C ATOM 520 O ASN A 36 -41.517 6.549 0.515 1.00 8.94 O ATOM 521 CB ASN A 36 -40.240 3.384 0.711 1.00 9.46 C ATOM 522 CG ASN A 36 -41.162 3.431 1.917 1.00 10.11 C ATOM 523 OD1 ASN A 36 -40.830 4.029 2.939 1.00 10.51 O ATOM 524 ND2 ASN A 36 -42.317 2.784 1.819 1.00 10.41 N ATOM 0 H ASN A 36 -39.982 4.506 -2.311 1.00 9.30 H new ATOM 0 HA ASN A 36 -41.497 4.380 -0.700 1.00 9.24 H new ATOM 0 HB2 ASN A 36 -40.366 2.430 0.200 1.00 9.46 H new ATOM 0 HB3 ASN A 36 -39.205 3.431 1.048 1.00 9.46 H new ATOM 0 HD21 ASN A 36 -42.963 2.772 2.608 1.00 10.41 H new ATOM 0 HD22 ASN A 36 -42.558 2.299 0.955 1.00 10.41 H new ATOM 531 N ASN A 37 -39.321 6.293 0.895 1.00 8.43 N ATOM 532 CA ASN A 37 -39.167 7.591 1.537 1.00 8.29 C ATOM 533 C ASN A 37 -39.148 8.710 0.495 1.00 7.88 C ATOM 534 O ASN A 37 -38.104 9.306 0.223 1.00 7.92 O ATOM 535 CB ASN A 37 -37.883 7.618 2.381 1.00 8.59 C ATOM 536 CG ASN A 37 -37.666 8.943 3.103 1.00 9.45 C ATOM 537 OD1 ASN A 37 -36.950 9.822 2.621 1.00 9.82 O ATOM 538 ND2 ASN A 37 -38.286 9.092 4.258 1.00 10.00 N ATOM 0 H ASN A 37 -38.462 5.746 0.842 1.00 8.43 H new ATOM 0 HA ASN A 37 -40.020 7.754 2.196 1.00 8.29 H new ATOM 0 HB2 ASN A 37 -37.922 6.814 3.116 1.00 8.59 H new ATOM 0 HB3 ASN A 37 -37.027 7.419 1.736 1.00 8.59 H new ATOM 0 HD21 ASN A 37 -38.181 9.959 4.785 1.00 10.00 H new ATOM 0 HD22 ASN A 37 -38.870 8.340 4.624 1.00 10.00 H new ATOM 545 N MET A 38 -40.307 8.931 -0.133 1.00 7.75 N ATOM 546 CA MET A 38 -40.515 10.014 -1.110 1.00 7.70 C ATOM 547 C MET A 38 -39.734 9.799 -2.407 1.00 7.11 C ATOM 548 O MET A 38 -40.242 10.054 -3.496 1.00 7.09 O ATOM 549 CB MET A 38 -40.147 11.375 -0.506 1.00 8.48 C ATOM 550 CG MET A 38 -40.993 11.772 0.700 1.00 9.45 C ATOM 551 SD MET A 38 -42.762 11.765 0.355 1.00 10.41 S ATOM 552 CE MET A 38 -42.840 12.931 -1.004 1.00 10.82 C ATOM 0 H MET A 38 -41.138 8.360 0.021 1.00 7.75 H new ATOM 0 HA MET A 38 -41.576 10.000 -1.358 1.00 7.70 H new ATOM 0 HB2 MET A 38 -39.098 11.357 -0.210 1.00 8.48 H new ATOM 0 HB3 MET A 38 -40.248 12.141 -1.275 1.00 8.48 H new ATOM 0 HG2 MET A 38 -40.786 11.087 1.523 1.00 9.45 H new ATOM 0 HG3 MET A 38 -40.697 12.767 1.032 1.00 9.45 H new ATOM 0 HE1 MET A 38 -43.871 13.255 -1.147 1.00 10.82 H new ATOM 0 HE2 MET A 38 -42.216 13.796 -0.778 1.00 10.82 H new ATOM 0 HE3 MET A 38 -42.480 12.453 -1.915 1.00 10.82 H new ATOM 562 N GLY A 39 -38.510 9.330 -2.294 1.00 6.94 N ATOM 563 CA GLY A 39 -37.660 9.207 -3.455 1.00 6.72 C ATOM 564 C GLY A 39 -36.573 10.257 -3.446 1.00 6.82 C ATOM 565 O GLY A 39 -35.817 10.396 -4.407 1.00 7.22 O ATOM 0 H GLY A 39 -38.085 9.030 -1.417 1.00 6.94 H new ATOM 0 HA2 GLY A 39 -37.211 8.214 -3.477 1.00 6.72 H new ATOM 0 HA3 GLY A 39 -38.259 9.306 -4.360 1.00 6.72 H new ATOM 569 N SER A 40 -36.494 10.991 -2.347 1.00 6.70 N ATOM 570 CA SER A 40 -35.517 12.051 -2.210 1.00 7.03 C ATOM 571 C SER A 40 -34.158 11.475 -1.841 1.00 6.75 C ATOM 572 O SER A 40 -33.133 11.851 -2.413 1.00 7.15 O ATOM 573 CB SER A 40 -35.991 13.048 -1.153 1.00 7.71 C ATOM 574 OG SER A 40 -36.406 12.372 0.027 1.00 7.71 O ATOM 0 H SER A 40 -37.099 10.868 -1.535 1.00 6.70 H new ATOM 0 HA SER A 40 -35.413 12.571 -3.162 1.00 7.03 H new ATOM 0 HB2 SER A 40 -35.186 13.743 -0.915 1.00 7.71 H new ATOM 0 HB3 SER A 40 -36.817 13.639 -1.548 1.00 7.71 H new ATOM 0 HG SER A 40 -36.704 13.027 0.692 1.00 7.71 H new ATOM 580 N ARG A 41 -34.177 10.578 -0.856 1.00 6.32 N ATOM 581 CA ARG A 41 -33.002 9.815 -0.421 1.00 6.15 C ATOM 582 C ARG A 41 -31.971 10.685 0.310 1.00 6.66 C ATOM 583 O ARG A 41 -31.068 10.159 0.958 1.00 6.86 O ATOM 584 CB ARG A 41 -32.351 9.104 -1.614 1.00 5.64 C ATOM 585 CG ARG A 41 -33.233 8.034 -2.253 1.00 5.83 C ATOM 586 CD ARG A 41 -32.600 7.477 -3.517 1.00 6.30 C ATOM 587 NE ARG A 41 -33.341 6.330 -4.044 1.00 6.60 N ATOM 588 CZ ARG A 41 -33.066 5.737 -5.210 1.00 7.29 C ATOM 589 NH1 ARG A 41 -32.153 6.252 -6.022 1.00 7.72 N ATOM 590 NH2 ARG A 41 -33.730 4.646 -5.580 1.00 7.82 N ATOM 0 H ARG A 41 -35.021 10.356 -0.328 1.00 6.32 H new ATOM 0 HA ARG A 41 -33.355 9.071 0.293 1.00 6.15 H new ATOM 0 HB2 ARG A 41 -32.092 9.846 -2.369 1.00 5.64 H new ATOM 0 HB3 ARG A 41 -31.419 8.644 -1.286 1.00 5.64 H new ATOM 0 HG2 ARG A 41 -33.401 7.226 -1.541 1.00 5.83 H new ATOM 0 HG3 ARG A 41 -34.209 8.458 -2.489 1.00 5.83 H new ATOM 0 HD2 ARG A 41 -32.556 8.259 -4.275 1.00 6.30 H new ATOM 0 HD3 ARG A 41 -31.573 7.179 -3.307 1.00 6.30 H new ATOM 0 HE ARG A 41 -34.113 5.961 -3.489 1.00 6.60 H new ATOM 0 HH11 ARG A 41 -31.658 7.104 -5.758 1.00 7.72 H new ATOM 0 HH12 ARG A 41 -31.946 5.797 -6.911 1.00 7.72 H new ATOM 0 HH21 ARG A 41 -34.452 4.258 -4.973 1.00 7.82 H new ATOM 0 HH22 ARG A 41 -33.517 4.197 -6.471 1.00 7.82 H new ATOM 604 N LYS A 42 -32.113 12.011 0.189 1.00 7.18 N ATOM 605 CA LYS A 42 -31.212 12.981 0.833 1.00 7.95 C ATOM 606 C LYS A 42 -29.779 12.861 0.310 1.00 7.64 C ATOM 607 O LYS A 42 -28.855 13.414 0.904 1.00 7.95 O ATOM 608 CB LYS A 42 -31.227 12.837 2.368 1.00 8.85 C ATOM 609 CG LYS A 42 -32.458 13.430 3.046 1.00 9.40 C ATOM 610 CD LYS A 42 -33.674 12.520 2.951 1.00 8.95 C ATOM 611 CE LYS A 42 -34.886 13.141 3.635 1.00 9.61 C ATOM 612 NZ LYS A 42 -36.031 12.196 3.707 1.00 9.98 N ATOM 0 H LYS A 42 -32.856 12.444 -0.359 1.00 7.18 H new ATOM 0 HA LYS A 42 -31.587 13.971 0.575 1.00 7.95 H new ATOM 0 HB2 LYS A 42 -31.162 11.779 2.622 1.00 8.85 H new ATOM 0 HB3 LYS A 42 -30.337 13.317 2.774 1.00 8.85 H new ATOM 0 HG2 LYS A 42 -32.233 13.622 4.095 1.00 9.40 H new ATOM 0 HG3 LYS A 42 -32.692 14.392 2.589 1.00 9.40 H new ATOM 0 HD2 LYS A 42 -33.905 12.326 1.903 1.00 8.95 H new ATOM 0 HD3 LYS A 42 -33.448 11.558 3.411 1.00 8.95 H new ATOM 0 HE2 LYS A 42 -34.612 13.456 4.642 1.00 9.61 H new ATOM 0 HE3 LYS A 42 -35.189 14.037 3.093 1.00 9.61 H new ATOM 0 HZ1 LYS A 42 -36.910 12.697 3.466 1.00 9.98 H new ATOM 0 HZ2 LYS A 42 -35.881 11.417 3.035 1.00 9.98 H new ATOM 0 HZ3 LYS A 42 -36.105 11.812 4.671 1.00 9.98 H new ATOM 626 N ASN A 43 -29.622 12.172 -0.822 1.00 7.18 N ATOM 627 CA ASN A 43 -28.308 11.931 -1.428 1.00 6.90 C ATOM 628 C ASN A 43 -27.345 11.260 -0.447 1.00 6.59 C ATOM 629 O ASN A 43 -26.552 11.926 0.217 1.00 7.32 O ATOM 630 CB ASN A 43 -27.690 13.235 -1.956 1.00 7.86 C ATOM 631 CG ASN A 43 -28.387 13.750 -3.196 1.00 7.89 C ATOM 632 OD1 ASN A 43 -28.050 13.359 -4.312 1.00 7.84 O ATOM 633 ND2 ASN A 43 -29.348 14.643 -3.018 1.00 8.26 N ATOM 0 H ASN A 43 -30.398 11.766 -1.344 1.00 7.18 H new ATOM 0 HA ASN A 43 -28.468 11.253 -2.267 1.00 6.90 H new ATOM 0 HB2 ASN A 43 -27.735 13.995 -1.176 1.00 7.86 H new ATOM 0 HB3 ASN A 43 -26.636 13.069 -2.179 1.00 7.86 H new ATOM 0 HD21 ASN A 43 -29.838 15.032 -3.823 1.00 8.26 H new ATOM 0 HD22 ASN A 43 -29.598 14.942 -2.075 1.00 8.26 H new ATOM 640 N PRO A 44 -27.408 9.924 -0.345 1.00 5.79 N ATOM 641 CA PRO A 44 -26.572 9.146 0.571 1.00 5.83 C ATOM 642 C PRO A 44 -25.278 8.668 -0.081 1.00 5.83 C ATOM 643 O PRO A 44 -24.719 7.640 0.311 1.00 6.26 O ATOM 644 CB PRO A 44 -27.484 7.962 0.869 1.00 5.35 C ATOM 645 CG PRO A 44 -28.170 7.704 -0.432 1.00 4.82 C ATOM 646 CD PRO A 44 -28.314 9.049 -1.109 1.00 5.18 C ATOM 0 HA PRO A 44 -26.245 9.714 1.442 1.00 5.83 H new ATOM 0 HB2 PRO A 44 -26.916 7.093 1.201 1.00 5.35 H new ATOM 0 HB3 PRO A 44 -28.198 8.196 1.658 1.00 5.35 H new ATOM 0 HG2 PRO A 44 -27.589 7.018 -1.049 1.00 4.82 H new ATOM 0 HG3 PRO A 44 -29.144 7.242 -0.273 1.00 4.82 H new ATOM 0 HD2 PRO A 44 -28.031 9.000 -2.161 1.00 5.18 H new ATOM 0 HD3 PRO A 44 -29.343 9.408 -1.072 1.00 5.18 H new ATOM 654 N ASP A 45 -24.806 9.437 -1.067 1.00 5.59 N ATOM 655 CA ASP A 45 -23.658 9.052 -1.896 1.00 5.67 C ATOM 656 C ASP A 45 -24.008 7.853 -2.777 1.00 5.46 C ATOM 657 O ASP A 45 -25.034 7.203 -2.570 1.00 5.44 O ATOM 658 CB ASP A 45 -22.420 8.752 -1.041 1.00 6.26 C ATOM 659 CG ASP A 45 -21.625 10.000 -0.704 1.00 6.73 C ATOM 660 OD1 ASP A 45 -21.965 10.665 0.300 1.00 6.98 O ATOM 661 OD2 ASP A 45 -20.670 10.325 -1.443 1.00 7.06 O ATOM 0 H ASP A 45 -25.207 10.342 -1.313 1.00 5.59 H new ATOM 0 HA ASP A 45 -23.417 9.898 -2.540 1.00 5.67 H new ATOM 0 HB2 ASP A 45 -22.731 8.264 -0.117 1.00 6.26 H new ATOM 0 HB3 ASP A 45 -21.778 8.050 -1.572 1.00 6.26 H new ATOM 666 N PRO A 46 -23.193 7.570 -3.808 1.00 5.77 N ATOM 667 CA PRO A 46 -23.414 6.429 -4.707 1.00 6.07 C ATOM 668 C PRO A 46 -23.497 5.094 -3.974 1.00 6.28 C ATOM 669 O PRO A 46 -24.358 4.266 -4.273 1.00 6.83 O ATOM 670 CB PRO A 46 -22.187 6.446 -5.617 1.00 6.80 C ATOM 671 CG PRO A 46 -21.721 7.854 -5.594 1.00 6.93 C ATOM 672 CD PRO A 46 -22.017 8.361 -4.213 1.00 6.33 C ATOM 0 HA PRO A 46 -24.365 6.522 -5.232 1.00 6.07 H new ATOM 0 HB2 PRO A 46 -21.415 5.767 -5.254 1.00 6.80 H new ATOM 0 HB3 PRO A 46 -22.440 6.129 -6.629 1.00 6.80 H new ATOM 0 HG2 PRO A 46 -20.655 7.917 -5.813 1.00 6.93 H new ATOM 0 HG3 PRO A 46 -22.237 8.449 -6.348 1.00 6.93 H new ATOM 0 HD2 PRO A 46 -21.175 8.205 -3.538 1.00 6.33 H new ATOM 0 HD3 PRO A 46 -22.232 9.430 -4.214 1.00 6.33 H new ATOM 680 N LEU A 47 -22.605 4.884 -3.016 1.00 6.19 N ATOM 681 CA LEU A 47 -22.549 3.609 -2.319 1.00 6.74 C ATOM 682 C LEU A 47 -22.375 3.783 -0.815 1.00 6.79 C ATOM 683 O LEU A 47 -22.999 3.056 -0.036 1.00 7.54 O ATOM 684 CB LEU A 47 -21.448 2.711 -2.911 1.00 7.04 C ATOM 685 CG LEU A 47 -20.046 3.320 -3.009 1.00 7.00 C ATOM 686 CD1 LEU A 47 -19.197 2.950 -1.800 1.00 6.92 C ATOM 687 CD2 LEU A 47 -19.376 2.870 -4.300 1.00 7.53 C ATOM 0 H LEU A 47 -21.918 5.572 -2.707 1.00 6.19 H new ATOM 0 HA LEU A 47 -23.509 3.114 -2.468 1.00 6.74 H new ATOM 0 HB2 LEU A 47 -21.385 1.806 -2.307 1.00 7.04 H new ATOM 0 HB3 LEU A 47 -21.758 2.406 -3.911 1.00 7.04 H new ATOM 0 HG LEU A 47 -20.141 4.406 -3.020 1.00 7.00 H new ATOM 0 HD11 LEU A 47 -18.208 3.397 -1.899 1.00 6.92 H new ATOM 0 HD12 LEU A 47 -19.674 3.322 -0.893 1.00 6.92 H new ATOM 0 HD13 LEU A 47 -19.101 1.866 -1.741 1.00 6.92 H new ATOM 0 HD21 LEU A 47 -18.379 3.306 -4.364 1.00 7.53 H new ATOM 0 HD22 LEU A 47 -19.297 1.783 -4.309 1.00 7.53 H new ATOM 0 HD23 LEU A 47 -19.971 3.198 -5.152 1.00 7.53 H new ATOM 699 N ALA A 48 -21.545 4.737 -0.390 1.00 6.28 N ATOM 700 CA ALA A 48 -21.332 4.955 1.036 1.00 6.64 C ATOM 701 C ALA A 48 -21.012 6.414 1.329 1.00 6.21 C ATOM 702 O ALA A 48 -21.866 7.160 1.806 1.00 6.37 O ATOM 703 CB ALA A 48 -20.227 4.042 1.555 1.00 7.26 C ATOM 0 H ALA A 48 -21.019 5.360 -1.003 1.00 6.28 H new ATOM 0 HA ALA A 48 -22.257 4.709 1.558 1.00 6.64 H new ATOM 0 HB1 ALA A 48 -20.081 4.217 2.621 1.00 7.26 H new ATOM 0 HB2 ALA A 48 -20.509 3.002 1.394 1.00 7.26 H new ATOM 0 HB3 ALA A 48 -19.300 4.253 1.022 1.00 7.26 H new ATOM 709 N THR A 49 -19.782 6.811 1.048 1.00 5.97 N ATOM 710 CA THR A 49 -19.341 8.186 1.218 1.00 5.78 C ATOM 711 C THR A 49 -18.088 8.370 0.393 1.00 5.51 C ATOM 712 O THR A 49 -17.013 7.905 0.777 1.00 5.78 O ATOM 713 CB THR A 49 -19.024 8.546 2.685 1.00 5.98 C ATOM 714 OG1 THR A 49 -20.033 8.019 3.557 1.00 6.42 O ATOM 715 CG2 THR A 49 -18.953 10.056 2.859 1.00 6.50 C ATOM 0 H THR A 49 -19.058 6.186 0.694 1.00 5.97 H new ATOM 0 HA THR A 49 -20.152 8.841 0.899 1.00 5.78 H new ATOM 0 HB THR A 49 -18.059 8.108 2.940 1.00 5.98 H new ATOM 0 HG1 THR A 49 -20.892 7.994 3.086 1.00 6.42 H new ATOM 0 HG21 THR A 49 -18.729 10.292 3.899 1.00 6.50 H new ATOM 0 HG22 THR A 49 -18.169 10.460 2.218 1.00 6.50 H new ATOM 0 HG23 THR A 49 -19.910 10.499 2.585 1.00 6.50 H new ATOM 723 N GLU A 50 -18.230 9.007 -0.750 1.00 5.40 N ATOM 724 CA GLU A 50 -17.142 9.102 -1.706 1.00 5.68 C ATOM 725 C GLU A 50 -16.116 10.152 -1.279 1.00 5.52 C ATOM 726 O GLU A 50 -15.990 11.225 -1.870 1.00 5.73 O ATOM 727 CB GLU A 50 -17.684 9.375 -3.108 1.00 6.30 C ATOM 728 CG GLU A 50 -18.696 8.339 -3.582 1.00 7.02 C ATOM 729 CD GLU A 50 -18.322 6.918 -3.209 1.00 8.02 C ATOM 730 OE1 GLU A 50 -17.350 6.388 -3.794 1.00 8.59 O ATOM 731 OE2 GLU A 50 -18.987 6.335 -2.327 1.00 8.40 O ATOM 0 H GLU A 50 -19.091 9.469 -1.042 1.00 5.40 H new ATOM 0 HA GLU A 50 -16.623 8.144 -1.730 1.00 5.68 H new ATOM 0 HB2 GLU A 50 -18.151 10.360 -3.123 1.00 6.30 H new ATOM 0 HB3 GLU A 50 -16.851 9.406 -3.811 1.00 6.30 H new ATOM 0 HG2 GLU A 50 -19.672 8.574 -3.156 1.00 7.02 H new ATOM 0 HG3 GLU A 50 -18.796 8.408 -4.665 1.00 7.02 H new ATOM 738 N GLU A 51 -15.411 9.798 -0.215 1.00 5.43 N ATOM 739 CA GLU A 51 -14.320 10.570 0.364 1.00 5.45 C ATOM 740 C GLU A 51 -13.810 9.789 1.554 1.00 5.48 C ATOM 741 O GLU A 51 -12.618 9.802 1.860 1.00 5.85 O ATOM 742 CB GLU A 51 -14.737 11.971 0.843 1.00 5.47 C ATOM 743 CG GLU A 51 -15.823 11.980 1.910 1.00 6.03 C ATOM 744 CD GLU A 51 -16.013 13.348 2.533 1.00 6.79 C ATOM 745 OE1 GLU A 51 -15.004 14.044 2.771 1.00 6.93 O ATOM 746 OE2 GLU A 51 -17.173 13.751 2.765 1.00 7.46 O ATOM 0 H GLU A 51 -15.590 8.930 0.290 1.00 5.43 H new ATOM 0 HA GLU A 51 -13.567 10.720 -0.409 1.00 5.45 H new ATOM 0 HB2 GLU A 51 -13.858 12.483 1.234 1.00 5.47 H new ATOM 0 HB3 GLU A 51 -15.085 12.545 -0.016 1.00 5.47 H new ATOM 0 HG2 GLU A 51 -16.764 11.651 1.469 1.00 6.03 H new ATOM 0 HG3 GLU A 51 -15.568 11.262 2.689 1.00 6.03 H new ATOM 753 N VAL A 52 -14.762 9.085 2.183 1.00 5.42 N ATOM 754 CA VAL A 52 -14.547 8.304 3.394 1.00 5.86 C ATOM 755 C VAL A 52 -13.557 8.986 4.346 1.00 6.11 C ATOM 756 O VAL A 52 -12.355 8.713 4.346 1.00 6.55 O ATOM 757 CB VAL A 52 -14.166 6.835 3.069 1.00 6.43 C ATOM 758 CG1 VAL A 52 -12.857 6.717 2.294 1.00 6.99 C ATOM 759 CG2 VAL A 52 -14.128 6.000 4.339 1.00 6.80 C ATOM 0 H VAL A 52 -15.725 9.047 1.849 1.00 5.42 H new ATOM 0 HA VAL A 52 -15.495 8.260 3.929 1.00 5.86 H new ATOM 0 HB VAL A 52 -14.944 6.444 2.414 1.00 6.43 H new ATOM 0 HG11 VAL A 52 -12.644 5.666 2.097 1.00 6.99 H new ATOM 0 HG12 VAL A 52 -12.944 7.253 1.349 1.00 6.99 H new ATOM 0 HG13 VAL A 52 -12.046 7.147 2.882 1.00 6.99 H new ATOM 0 HG21 VAL A 52 -13.859 4.973 4.091 1.00 6.80 H new ATOM 0 HG22 VAL A 52 -13.388 6.414 5.024 1.00 6.80 H new ATOM 0 HG23 VAL A 52 -15.109 6.014 4.813 1.00 6.80 H new ATOM 769 N PRO A 53 -14.073 9.925 5.162 1.00 6.09 N ATOM 770 CA PRO A 53 -13.254 10.748 6.052 1.00 6.51 C ATOM 771 C PRO A 53 -12.626 9.944 7.179 1.00 6.99 C ATOM 772 O PRO A 53 -13.016 10.058 8.341 1.00 7.85 O ATOM 773 CB PRO A 53 -14.238 11.783 6.602 1.00 6.60 C ATOM 774 CG PRO A 53 -15.576 11.141 6.488 1.00 6.37 C ATOM 775 CD PRO A 53 -15.508 10.250 5.282 1.00 6.00 C ATOM 0 HA PRO A 53 -12.409 11.192 5.525 1.00 6.51 H new ATOM 0 HB2 PRO A 53 -14.008 12.035 7.637 1.00 6.60 H new ATOM 0 HB3 PRO A 53 -14.195 12.711 6.031 1.00 6.60 H new ATOM 0 HG2 PRO A 53 -15.810 10.567 7.384 1.00 6.37 H new ATOM 0 HG3 PRO A 53 -16.360 11.890 6.375 1.00 6.37 H new ATOM 0 HD2 PRO A 53 -16.111 9.352 5.414 1.00 6.00 H new ATOM 0 HD3 PRO A 53 -15.879 10.755 4.390 1.00 6.00 H new ATOM 783 N ASN A 54 -11.655 9.121 6.819 1.00 6.65 N ATOM 784 CA ASN A 54 -10.942 8.299 7.791 1.00 7.32 C ATOM 785 C ASN A 54 -9.945 9.132 8.578 1.00 7.87 C ATOM 786 O ASN A 54 -9.377 8.676 9.568 1.00 8.62 O ATOM 787 CB ASN A 54 -10.224 7.127 7.112 1.00 7.53 C ATOM 788 CG ASN A 54 -11.166 6.020 6.672 1.00 7.80 C ATOM 789 OD1 ASN A 54 -12.241 5.810 7.423 1.00 7.76 O flip ATOM 790 ND2 ASN A 54 -10.919 5.344 5.674 1.00 8.37 N flip ATOM 0 H ASN A 54 -11.339 9.002 5.856 1.00 6.65 H new ATOM 0 HA ASN A 54 -11.683 7.894 8.480 1.00 7.32 H new ATOM 0 HB2 ASN A 54 -9.679 7.498 6.244 1.00 7.53 H new ATOM 0 HB3 ASN A 54 -9.486 6.715 7.800 1.00 7.53 H new ATOM 0 HD21 ASN A 54 -10.083 5.536 5.122 1.00 8.37 H new ATOM 0 HD22 ASN A 54 -11.550 4.592 5.398 1.00 8.37 H new ATOM 797 N GLN A 55 -9.755 10.362 8.118 1.00 7.71 N ATOM 798 CA GLN A 55 -8.831 11.311 8.741 1.00 8.46 C ATOM 799 C GLN A 55 -7.385 10.816 8.669 1.00 8.71 C ATOM 800 O GLN A 55 -6.518 11.289 9.402 1.00 9.31 O ATOM 801 CB GLN A 55 -9.250 11.584 10.191 1.00 9.37 C ATOM 802 CG GLN A 55 -10.585 12.308 10.298 1.00 9.49 C ATOM 803 CD GLN A 55 -11.079 12.439 11.725 1.00 9.90 C ATOM 804 OE1 GLN A 55 -10.763 13.405 12.421 1.00 10.49 O ATOM 805 NE2 GLN A 55 -11.875 11.477 12.166 1.00 9.79 N ATOM 0 H GLN A 55 -10.237 10.734 7.300 1.00 7.71 H new ATOM 0 HA GLN A 55 -8.879 12.247 8.184 1.00 8.46 H new ATOM 0 HB2 GLN A 55 -9.311 10.638 10.730 1.00 9.37 H new ATOM 0 HB3 GLN A 55 -8.479 12.180 10.680 1.00 9.37 H new ATOM 0 HG2 GLN A 55 -10.488 13.302 9.861 1.00 9.49 H new ATOM 0 HG3 GLN A 55 -11.330 11.772 9.710 1.00 9.49 H new ATOM 0 HE21 GLN A 55 -12.113 10.693 11.558 1.00 9.79 H new ATOM 0 HE22 GLN A 55 -12.250 11.520 13.114 1.00 9.79 H new ATOM 814 N GLU A 56 -7.134 9.882 7.757 1.00 8.44 N ATOM 815 CA GLU A 56 -5.792 9.347 7.545 1.00 8.86 C ATOM 816 C GLU A 56 -5.044 10.205 6.532 1.00 8.25 C ATOM 817 O GLU A 56 -5.388 11.373 6.324 1.00 8.21 O ATOM 818 CB GLU A 56 -5.870 7.897 7.055 1.00 9.28 C ATOM 819 CG GLU A 56 -6.545 6.960 8.040 1.00 10.30 C ATOM 820 CD GLU A 56 -6.511 5.515 7.585 1.00 10.82 C ATOM 821 OE1 GLU A 56 -7.408 5.101 6.823 1.00 11.07 O ATOM 822 OE2 GLU A 56 -5.583 4.779 7.983 1.00 11.15 O ATOM 0 H GLU A 56 -7.846 9.478 7.149 1.00 8.44 H new ATOM 0 HA GLU A 56 -5.252 9.366 8.492 1.00 8.86 H new ATOM 0 HB2 GLU A 56 -6.413 7.870 6.110 1.00 9.28 H new ATOM 0 HB3 GLU A 56 -4.862 7.535 6.854 1.00 9.28 H new ATOM 0 HG2 GLU A 56 -6.055 7.043 9.010 1.00 10.30 H new ATOM 0 HG3 GLU A 56 -7.581 7.269 8.179 1.00 10.30 H new ATOM 829 N GLN A 57 -4.029 9.634 5.894 1.00 8.02 N ATOM 830 CA GLN A 57 -3.249 10.353 4.886 1.00 7.71 C ATOM 831 C GLN A 57 -3.988 10.398 3.553 1.00 6.84 C ATOM 832 O GLN A 57 -3.467 9.987 2.514 1.00 6.77 O ATOM 833 CB GLN A 57 -1.869 9.719 4.701 1.00 8.64 C ATOM 834 CG GLN A 57 -0.818 10.237 5.674 1.00 9.62 C ATOM 835 CD GLN A 57 -1.102 9.865 7.114 1.00 10.46 C ATOM 836 OE1 GLN A 57 -1.665 8.810 7.400 1.00 10.72 O ATOM 837 NE2 GLN A 57 -0.719 10.739 8.028 1.00 11.09 N ATOM 0 H GLN A 57 -3.724 8.674 6.055 1.00 8.02 H new ATOM 0 HA GLN A 57 -3.114 11.374 5.243 1.00 7.71 H new ATOM 0 HB2 GLN A 57 -1.957 8.639 4.818 1.00 8.64 H new ATOM 0 HB3 GLN A 57 -1.529 9.903 3.682 1.00 8.64 H new ATOM 0 HG2 GLN A 57 0.157 9.842 5.389 1.00 9.62 H new ATOM 0 HG3 GLN A 57 -0.759 11.322 5.591 1.00 9.62 H new ATOM 0 HE21 GLN A 57 -0.255 11.602 7.745 1.00 11.09 H new ATOM 0 HE22 GLN A 57 -0.887 10.550 9.016 1.00 11.09 H new ATOM 846 N ILE A 58 -5.203 10.917 3.602 1.00 6.43 N ATOM 847 CA ILE A 58 -6.038 11.061 2.417 1.00 5.79 C ATOM 848 C ILE A 58 -5.613 12.237 1.513 1.00 5.74 C ATOM 849 O ILE A 58 -5.854 12.172 0.311 1.00 5.48 O ATOM 850 CB ILE A 58 -7.539 11.181 2.780 1.00 5.36 C ATOM 851 CG1 ILE A 58 -7.770 12.306 3.789 1.00 5.76 C ATOM 852 CG2 ILE A 58 -8.053 9.854 3.326 1.00 5.36 C ATOM 853 CD1 ILE A 58 -9.222 12.492 4.173 1.00 6.29 C ATOM 0 H ILE A 58 -5.640 11.250 4.461 1.00 6.43 H new ATOM 0 HA ILE A 58 -5.889 10.145 1.846 1.00 5.79 H new ATOM 0 HB ILE A 58 -8.094 11.426 1.875 1.00 5.36 H new ATOM 0 HG12 ILE A 58 -7.189 12.100 4.688 1.00 5.76 H new ATOM 0 HG13 ILE A 58 -7.392 13.239 3.372 1.00 5.76 H new ATOM 0 HG21 ILE A 58 -9.109 9.949 3.578 1.00 5.36 H new ATOM 0 HG22 ILE A 58 -7.929 9.077 2.571 1.00 5.36 H new ATOM 0 HG23 ILE A 58 -7.489 9.585 4.219 1.00 5.36 H new ATOM 0 HD11 ILE A 58 -9.307 13.307 4.892 1.00 6.29 H new ATOM 0 HD12 ILE A 58 -9.806 12.730 3.284 1.00 6.29 H new ATOM 0 HD13 ILE A 58 -9.601 11.573 4.621 1.00 6.29 H new ATOM 865 N PRO A 59 -4.991 13.339 2.030 1.00 6.40 N ATOM 866 CA PRO A 59 -4.472 14.405 1.165 1.00 6.85 C ATOM 867 C PRO A 59 -3.265 13.947 0.342 1.00 6.63 C ATOM 868 O PRO A 59 -2.120 14.282 0.653 1.00 7.28 O ATOM 869 CB PRO A 59 -4.058 15.528 2.131 1.00 7.95 C ATOM 870 CG PRO A 59 -4.697 15.175 3.429 1.00 8.02 C ATOM 871 CD PRO A 59 -4.773 13.677 3.449 1.00 7.12 C ATOM 0 HA PRO A 59 -5.223 14.720 0.440 1.00 6.85 H new ATOM 0 HB2 PRO A 59 -2.974 15.586 2.228 1.00 7.95 H new ATOM 0 HB3 PRO A 59 -4.398 16.500 1.775 1.00 7.95 H new ATOM 0 HG2 PRO A 59 -4.111 15.549 4.269 1.00 8.02 H new ATOM 0 HG3 PRO A 59 -5.689 15.619 3.511 1.00 8.02 H new ATOM 0 HD2 PRO A 59 -3.856 13.231 3.834 1.00 7.12 H new ATOM 0 HD3 PRO A 59 -5.589 13.322 4.079 1.00 7.12 H new ATOM 879 N GLU A 60 -3.529 13.140 -0.673 1.00 5.93 N ATOM 880 CA GLU A 60 -2.497 12.693 -1.596 1.00 5.88 C ATOM 881 C GLU A 60 -2.554 13.521 -2.874 1.00 5.80 C ATOM 882 O GLU A 60 -1.632 13.487 -3.693 1.00 5.92 O ATOM 883 CB GLU A 60 -2.693 11.213 -1.923 1.00 5.78 C ATOM 884 CG GLU A 60 -2.746 10.325 -0.691 1.00 5.71 C ATOM 885 CD GLU A 60 -2.998 8.873 -1.024 1.00 6.20 C ATOM 886 OE1 GLU A 60 -4.080 8.562 -1.571 1.00 6.44 O ATOM 887 OE2 GLU A 60 -2.114 8.034 -0.759 1.00 6.61 O ATOM 0 H GLU A 60 -4.460 12.778 -0.880 1.00 5.93 H new ATOM 0 HA GLU A 60 -1.521 12.824 -1.129 1.00 5.88 H new ATOM 0 HB2 GLU A 60 -3.617 11.093 -2.489 1.00 5.78 H new ATOM 0 HB3 GLU A 60 -1.879 10.880 -2.567 1.00 5.78 H new ATOM 0 HG2 GLU A 60 -1.805 10.410 -0.147 1.00 5.71 H new ATOM 0 HG3 GLU A 60 -3.532 10.682 -0.026 1.00 5.71 H new ATOM 894 N GLU A 61 -3.668 14.245 -3.034 1.00 5.98 N ATOM 895 CA GLU A 61 -3.905 15.147 -4.168 1.00 6.40 C ATOM 896 C GLU A 61 -4.159 14.392 -5.480 1.00 6.67 C ATOM 897 O GLU A 61 -5.014 14.793 -6.267 1.00 7.45 O ATOM 898 CB GLU A 61 -2.774 16.172 -4.306 1.00 6.95 C ATOM 899 CG GLU A 61 -2.658 17.068 -3.082 1.00 7.52 C ATOM 900 CD GLU A 61 -1.684 18.210 -3.263 1.00 8.17 C ATOM 901 OE1 GLU A 61 -2.076 19.243 -3.843 1.00 8.32 O ATOM 902 OE2 GLU A 61 -0.529 18.092 -2.807 1.00 8.72 O ATOM 0 H GLU A 61 -4.442 14.221 -2.370 1.00 5.98 H new ATOM 0 HA GLU A 61 -4.823 15.694 -3.952 1.00 6.40 H new ATOM 0 HB2 GLU A 61 -1.830 15.650 -4.463 1.00 6.95 H new ATOM 0 HB3 GLU A 61 -2.949 16.787 -5.189 1.00 6.95 H new ATOM 0 HG2 GLU A 61 -3.641 17.473 -2.843 1.00 7.52 H new ATOM 0 HG3 GLU A 61 -2.346 16.466 -2.229 1.00 7.52 H new ATOM 909 N GLY A 62 -3.430 13.310 -5.715 1.00 6.22 N ATOM 910 CA GLY A 62 -3.746 12.444 -6.836 1.00 6.69 C ATOM 911 C GLY A 62 -2.566 12.168 -7.747 1.00 6.92 C ATOM 912 O GLY A 62 -2.362 11.031 -8.169 1.00 7.40 O ATOM 0 H GLY A 62 -2.630 13.016 -5.154 1.00 6.22 H new ATOM 0 HA2 GLY A 62 -4.128 11.497 -6.455 1.00 6.69 H new ATOM 0 HA3 GLY A 62 -4.546 12.899 -7.420 1.00 6.69 H new ATOM 916 N PHE A 63 -1.789 13.203 -8.051 1.00 6.81 N ATOM 917 CA PHE A 63 -0.699 13.083 -9.024 1.00 7.27 C ATOM 918 C PHE A 63 0.566 12.479 -8.419 1.00 6.90 C ATOM 919 O PHE A 63 1.652 13.057 -8.498 1.00 7.34 O ATOM 920 CB PHE A 63 -0.389 14.444 -9.656 1.00 8.02 C ATOM 921 CG PHE A 63 -0.361 15.590 -8.682 1.00 7.85 C ATOM 922 CD1 PHE A 63 0.795 15.898 -7.979 1.00 8.09 C ATOM 923 CD2 PHE A 63 -1.495 16.358 -8.470 1.00 7.70 C ATOM 924 CE1 PHE A 63 0.816 16.950 -7.089 1.00 8.21 C ATOM 925 CE2 PHE A 63 -1.478 17.408 -7.581 1.00 7.74 C ATOM 926 CZ PHE A 63 -0.323 17.705 -6.889 1.00 8.00 C ATOM 0 H PHE A 63 -1.890 14.132 -7.642 1.00 6.81 H new ATOM 0 HA PHE A 63 -1.042 12.396 -9.798 1.00 7.27 H new ATOM 0 HB2 PHE A 63 0.577 14.386 -10.158 1.00 8.02 H new ATOM 0 HB3 PHE A 63 -1.135 14.653 -10.423 1.00 8.02 H new ATOM 0 HD1 PHE A 63 1.687 15.308 -8.131 1.00 8.09 H new ATOM 0 HD2 PHE A 63 -2.403 16.130 -9.009 1.00 7.70 H new ATOM 0 HE1 PHE A 63 1.722 17.184 -6.549 1.00 8.21 H new ATOM 0 HE2 PHE A 63 -2.368 17.999 -7.425 1.00 7.74 H new ATOM 0 HZ PHE A 63 -0.309 18.528 -6.190 1.00 8.00 H new ATOM 936 N ILE A 64 0.436 11.292 -7.846 1.00 6.31 N ATOM 937 CA ILE A 64 1.581 10.597 -7.280 1.00 6.14 C ATOM 938 C ILE A 64 2.329 9.850 -8.383 1.00 6.65 C ATOM 939 O ILE A 64 2.100 8.663 -8.613 1.00 6.98 O ATOM 940 CB ILE A 64 1.161 9.601 -6.170 1.00 5.61 C ATOM 941 CG1 ILE A 64 0.263 10.296 -5.138 1.00 5.10 C ATOM 942 CG2 ILE A 64 2.392 9.014 -5.494 1.00 5.86 C ATOM 943 CD1 ILE A 64 -0.292 9.359 -4.088 1.00 5.02 C ATOM 0 H ILE A 64 -0.449 10.791 -7.761 1.00 6.31 H new ATOM 0 HA ILE A 64 2.232 11.345 -6.828 1.00 6.14 H new ATOM 0 HB ILE A 64 0.596 8.789 -6.628 1.00 5.61 H new ATOM 0 HG12 ILE A 64 0.833 11.084 -4.645 1.00 5.10 H new ATOM 0 HG13 ILE A 64 -0.565 10.779 -5.656 1.00 5.10 H new ATOM 0 HG21 ILE A 64 2.082 8.316 -4.716 1.00 5.86 H new ATOM 0 HG22 ILE A 64 2.997 8.489 -6.233 1.00 5.86 H new ATOM 0 HG23 ILE A 64 2.980 9.816 -5.048 1.00 5.86 H new ATOM 0 HD11 ILE A 64 -0.917 9.920 -3.393 1.00 5.02 H new ATOM 0 HD12 ILE A 64 -0.890 8.585 -4.570 1.00 5.02 H new ATOM 0 HD13 ILE A 64 0.530 8.895 -3.543 1.00 5.02 H new ATOM 955 N HIS A 65 3.185 10.564 -9.106 1.00 6.99 N ATOM 956 CA HIS A 65 3.947 9.953 -10.188 1.00 7.71 C ATOM 957 C HIS A 65 5.384 9.678 -9.761 1.00 7.41 C ATOM 958 O HIS A 65 6.067 8.859 -10.371 1.00 7.99 O ATOM 959 CB HIS A 65 3.924 10.829 -11.444 1.00 8.57 C ATOM 960 CG HIS A 65 2.618 10.789 -12.185 1.00 9.17 C ATOM 961 ND1 HIS A 65 2.476 10.219 -13.433 1.00 9.64 N ATOM 962 CD2 HIS A 65 1.389 11.244 -11.840 1.00 9.60 C ATOM 963 CE1 HIS A 65 1.218 10.328 -13.821 1.00 10.31 C ATOM 964 NE2 HIS A 65 0.539 10.946 -12.873 1.00 10.28 N ATOM 0 H HIS A 65 3.367 11.557 -8.964 1.00 6.99 H new ATOM 0 HA HIS A 65 3.472 9.001 -10.426 1.00 7.71 H new ATOM 0 HB2 HIS A 65 4.140 11.859 -11.161 1.00 8.57 H new ATOM 0 HB3 HIS A 65 4.722 10.509 -12.114 1.00 8.57 H new ATOM 0 HD2 HIS A 65 1.128 11.748 -10.921 1.00 9.60 H new ATOM 0 HE1 HIS A 65 0.813 9.971 -14.757 1.00 10.31 H new ATOM 0 HE2 HIS A 65 -0.456 11.166 -12.904 1.00 10.28 H new ATOM 973 N THR A 66 5.833 10.400 -8.732 1.00 6.67 N ATOM 974 CA THR A 66 7.163 10.214 -8.120 1.00 6.47 C ATOM 975 C THR A 66 8.307 10.206 -9.143 1.00 6.60 C ATOM 976 O THR A 66 9.396 9.702 -8.862 1.00 6.62 O ATOM 977 CB THR A 66 7.234 8.931 -7.251 1.00 6.64 C ATOM 978 OG1 THR A 66 6.864 7.763 -8.002 1.00 7.18 O ATOM 979 CG2 THR A 66 6.334 9.060 -6.032 1.00 6.82 C ATOM 0 H THR A 66 5.284 11.138 -8.292 1.00 6.67 H new ATOM 0 HA THR A 66 7.299 11.084 -7.478 1.00 6.47 H new ATOM 0 HB THR A 66 8.268 8.816 -6.926 1.00 6.64 H new ATOM 0 HG1 THR A 66 6.921 6.972 -7.426 1.00 7.18 H new ATOM 0 HG21 THR A 66 6.397 8.150 -5.435 1.00 6.82 H new ATOM 0 HG22 THR A 66 6.655 9.911 -5.431 1.00 6.82 H new ATOM 0 HG23 THR A 66 5.304 9.211 -6.355 1.00 6.82 H new ATOM 987 N GLN A 67 8.081 10.817 -10.302 1.00 6.89 N ATOM 988 CA GLN A 67 9.096 10.864 -11.358 1.00 7.37 C ATOM 989 C GLN A 67 10.171 11.895 -11.024 1.00 7.24 C ATOM 990 O GLN A 67 11.189 12.002 -11.704 1.00 7.66 O ATOM 991 CB GLN A 67 8.450 11.199 -12.707 1.00 8.01 C ATOM 992 CG GLN A 67 7.376 10.207 -13.130 1.00 8.35 C ATOM 993 CD GLN A 67 7.914 8.806 -13.364 1.00 9.02 C ATOM 994 OE1 GLN A 67 8.325 8.465 -14.471 1.00 9.58 O ATOM 995 NE2 GLN A 67 7.900 7.977 -12.330 1.00 9.24 N ATOM 0 H GLN A 67 7.207 11.287 -10.537 1.00 6.89 H new ATOM 0 HA GLN A 67 9.563 9.882 -11.426 1.00 7.37 H new ATOM 0 HB2 GLN A 67 8.012 12.196 -12.653 1.00 8.01 H new ATOM 0 HB3 GLN A 67 9.224 11.232 -13.473 1.00 8.01 H new ATOM 0 HG2 GLN A 67 6.603 10.169 -12.362 1.00 8.35 H new ATOM 0 HG3 GLN A 67 6.900 10.564 -14.044 1.00 8.35 H new ATOM 0 HE21 GLN A 67 7.551 8.295 -11.426 1.00 9.24 H new ATOM 0 HE22 GLN A 67 8.238 7.021 -12.438 1.00 9.24 H new