USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 480 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 98 ASN : amide:sc= -0.42 K(o=-0.42,f=-2!) USER MOD Set 1.2: A 100 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 44 THR OG1 : rot -84:sc= 1.21 USER MOD Set 2.2: A 92 GLN : amide:sc= -0.0775! C(o=1.1!,f=-8.8!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 180:sc= -2.14! USER MOD Single : A 42 ASN : amide:sc= 0.003 X(o=0.003,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 168:sc= 1.54 (180deg=1.29) USER MOD Single : A 47 SER OG : rot 80:sc= 0.626 USER MOD Single : A 48 LYS NZ :NH3+ -133:sc= 0.818 (180deg=0.317) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 168:sc= -0.013 (180deg=-0.165) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 74:sc= 1.11 USER MOD Single : A 62 ASN : amide:sc= -1.44! K(o=-1.4!,f=-0.3) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 LYS NZ :NH3+ 141:sc= 1.28 (180deg=1.03) USER MOD Single : A 75 ASN : amide:sc= -0.358 X(o=-0.36,f=0) USER MOD Single : A 77 SER OG : rot 180:sc= -1.52! USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 95 CYS SG : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot -20:sc= 0.0861 USER MOD Single : A 99 THR OG1 : rot 180:sc= 0 USER MOD Single : A 101 GLN : amide:sc= -3.16! C(o=-3.2!,f=-2.3!) USER MOD Single : A 102 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 106 ASN : amide:sc= -3.61! C(o=-3.6!,f=-7!) USER MOD Single : A 110 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 373 N VAL A 38 -8.989 5.916 4.190 1.00 0.59 N ATOM 374 CA VAL A 38 -8.697 5.467 2.840 1.00 0.45 C ATOM 375 C VAL A 38 -7.246 5.819 2.541 1.00 0.36 C ATOM 376 O VAL A 38 -6.624 6.529 3.320 1.00 0.41 O ATOM 377 CB VAL A 38 -9.658 6.143 1.828 1.00 0.41 C ATOM 378 CG1 VAL A 38 -9.328 5.772 0.393 1.00 0.35 C ATOM 379 CG2 VAL A 38 -11.090 5.766 2.145 1.00 0.54 C ATOM 0 HA VAL A 38 -8.843 4.390 2.751 1.00 0.45 H new ATOM 0 HB VAL A 38 -9.532 7.221 1.924 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -10.026 6.268 -0.281 1.00 0.35 H new ATOM 0 HG12 VAL A 38 -8.312 6.089 0.160 1.00 0.35 H new ATOM 0 HG13 VAL A 38 -9.409 4.692 0.269 1.00 0.35 H new ATOM 0 HG21 VAL A 38 -11.759 6.245 1.430 1.00 0.54 H new ATOM 0 HG22 VAL A 38 -11.204 4.684 2.081 1.00 0.54 H new ATOM 0 HG23 VAL A 38 -11.339 6.098 3.153 1.00 0.54 H new ATOM 389 N TYR A 39 -6.681 5.323 1.461 1.00 0.31 N ATOM 390 CA TYR A 39 -5.287 5.603 1.172 1.00 0.28 C ATOM 391 C TYR A 39 -5.103 6.161 -0.228 1.00 0.24 C ATOM 392 O TYR A 39 -5.739 5.718 -1.183 1.00 0.28 O ATOM 393 CB TYR A 39 -4.445 4.348 1.362 1.00 0.33 C ATOM 394 CG TYR A 39 -4.538 3.765 2.756 1.00 0.34 C ATOM 395 CD1 TYR A 39 -5.558 2.885 3.094 1.00 0.75 C ATOM 396 CD2 TYR A 39 -3.608 4.094 3.736 1.00 0.53 C ATOM 397 CE1 TYR A 39 -5.652 2.352 4.363 1.00 0.78 C ATOM 398 CE2 TYR A 39 -3.695 3.563 5.008 1.00 0.57 C ATOM 399 CZ TYR A 39 -4.717 2.692 5.315 1.00 0.46 C ATOM 400 OH TYR A 39 -4.809 2.157 6.579 1.00 0.52 O ATOM 0 H TYR A 39 -7.155 4.733 0.777 1.00 0.31 H new ATOM 0 HA TYR A 39 -4.950 6.366 1.874 1.00 0.28 H new ATOM 0 HB2 TYR A 39 -4.761 3.595 0.640 1.00 0.33 H new ATOM 0 HB3 TYR A 39 -3.403 4.582 1.143 1.00 0.33 H new ATOM 0 HD1 TYR A 39 -6.291 2.613 2.349 1.00 0.75 H new ATOM 0 HD2 TYR A 39 -2.805 4.776 3.499 1.00 0.53 H new ATOM 0 HE1 TYR A 39 -6.454 1.672 4.608 1.00 0.78 H new ATOM 0 HE2 TYR A 39 -2.965 3.829 5.758 1.00 0.57 H new ATOM 0 HH TYR A 39 -4.074 2.495 7.132 1.00 0.52 H new ATOM 410 N CYS A 40 -4.236 7.147 -0.332 1.00 0.22 N ATOM 411 CA CYS A 40 -3.961 7.798 -1.597 1.00 0.22 C ATOM 412 C CYS A 40 -2.514 7.568 -2.005 1.00 0.22 C ATOM 413 O CYS A 40 -1.597 8.181 -1.458 1.00 0.30 O ATOM 414 CB CYS A 40 -4.243 9.290 -1.472 1.00 0.30 C ATOM 415 SG CYS A 40 -4.059 10.212 -3.024 1.00 0.82 S ATOM 0 H CYS A 40 -3.704 7.519 0.455 1.00 0.22 H new ATOM 0 HA CYS A 40 -4.607 7.374 -2.366 1.00 0.22 H new ATOM 0 HB2 CYS A 40 -5.258 9.427 -1.099 1.00 0.30 H new ATOM 0 HB3 CYS A 40 -3.570 9.715 -0.728 1.00 0.30 H new ATOM 0 HG CYS A 40 -4.321 11.468 -2.816 1.00 0.82 H new ATOM 420 N CYS A 41 -2.300 6.675 -2.956 1.00 0.18 N ATOM 421 CA CYS A 41 -0.956 6.321 -3.370 1.00 0.21 C ATOM 422 C CYS A 41 -0.669 6.944 -4.719 1.00 0.22 C ATOM 423 O CYS A 41 -1.505 6.924 -5.617 1.00 0.24 O ATOM 424 CB CYS A 41 -0.796 4.797 -3.463 1.00 0.20 C ATOM 425 SG CYS A 41 -1.391 3.846 -2.012 1.00 0.24 S ATOM 0 H CYS A 41 -3.041 6.183 -3.455 1.00 0.18 H new ATOM 0 HA CYS A 41 -0.251 6.696 -2.628 1.00 0.21 H new ATOM 0 HB2 CYS A 41 -1.329 4.447 -4.347 1.00 0.20 H new ATOM 0 HB3 CYS A 41 0.259 4.569 -3.616 1.00 0.20 H new ATOM 430 N ASN A 42 0.518 7.513 -4.847 1.00 0.25 N ATOM 431 CA ASN A 42 0.959 8.103 -6.104 1.00 0.30 C ATOM 432 C ASN A 42 0.969 7.059 -7.212 1.00 0.26 C ATOM 433 O ASN A 42 0.881 7.383 -8.396 1.00 0.32 O ATOM 434 CB ASN A 42 2.359 8.686 -5.944 1.00 0.38 C ATOM 435 CG ASN A 42 2.395 9.881 -5.011 1.00 1.21 C ATOM 436 OD1 ASN A 42 2.141 11.011 -5.423 1.00 2.08 O ATOM 437 ND2 ASN A 42 2.738 9.647 -3.753 1.00 1.79 N ATOM 0 H ASN A 42 1.199 7.580 -4.091 1.00 0.25 H new ATOM 0 HA ASN A 42 0.262 8.897 -6.373 1.00 0.30 H new ATOM 0 HB2 ASN A 42 3.028 7.914 -5.564 1.00 0.38 H new ATOM 0 HB3 ASN A 42 2.738 8.983 -6.922 1.00 0.38 H new ATOM 0 HD21 ASN A 42 2.799 10.419 -3.089 1.00 1.79 H new ATOM 0 HD22 ASN A 42 2.941 8.695 -3.448 1.00 1.79 H new ATOM 444 N LYS A 43 1.076 5.807 -6.799 1.00 0.22 N ATOM 445 CA LYS A 43 1.144 4.679 -7.697 1.00 0.20 C ATOM 446 C LYS A 43 1.164 3.410 -6.849 1.00 0.18 C ATOM 447 O LYS A 43 1.972 3.301 -5.930 1.00 0.27 O ATOM 448 CB LYS A 43 2.420 4.813 -8.539 1.00 0.26 C ATOM 449 CG LYS A 43 2.554 3.840 -9.695 1.00 0.80 C ATOM 450 CD LYS A 43 2.975 2.463 -9.227 1.00 1.17 C ATOM 451 CE LYS A 43 3.478 1.635 -10.382 1.00 1.79 C ATOM 452 NZ LYS A 43 3.755 0.231 -9.988 1.00 2.58 N ATOM 0 H LYS A 43 1.118 5.548 -5.813 1.00 0.22 H new ATOM 0 HA LYS A 43 0.289 4.639 -8.372 1.00 0.20 H new ATOM 0 HB2 LYS A 43 2.466 5.827 -8.935 1.00 0.26 H new ATOM 0 HB3 LYS A 43 3.281 4.688 -7.882 1.00 0.26 H new ATOM 0 HG2 LYS A 43 1.603 3.769 -10.222 1.00 0.80 H new ATOM 0 HG3 LYS A 43 3.286 4.221 -10.407 1.00 0.80 H new ATOM 0 HD2 LYS A 43 3.756 2.554 -8.472 1.00 1.17 H new ATOM 0 HD3 LYS A 43 2.131 1.961 -8.754 1.00 1.17 H new ATOM 0 HE2 LYS A 43 2.739 1.646 -11.184 1.00 1.79 H new ATOM 0 HE3 LYS A 43 4.388 2.085 -10.780 1.00 1.79 H new ATOM 0 HZ1 LYS A 43 3.901 -0.347 -10.841 1.00 2.58 H new ATOM 0 HZ2 LYS A 43 4.610 0.198 -9.398 1.00 2.58 H new ATOM 0 HZ3 LYS A 43 2.948 -0.144 -9.449 1.00 2.58 H new ATOM 466 N THR A 44 0.256 2.478 -7.085 1.00 0.15 N ATOM 467 CA THR A 44 0.313 1.224 -6.353 1.00 0.16 C ATOM 468 C THR A 44 1.167 0.197 -7.073 1.00 0.21 C ATOM 469 O THR A 44 1.307 0.219 -8.295 1.00 0.37 O ATOM 470 CB THR A 44 -1.071 0.628 -6.059 1.00 0.19 C ATOM 471 OG1 THR A 44 -1.852 0.533 -7.254 1.00 0.26 O ATOM 472 CG2 THR A 44 -1.786 1.459 -5.009 1.00 0.21 C ATOM 0 H THR A 44 -0.508 2.560 -7.756 1.00 0.15 H new ATOM 0 HA THR A 44 0.773 1.470 -5.396 1.00 0.16 H new ATOM 0 HB THR A 44 -0.937 -0.381 -5.670 1.00 0.19 H new ATOM 0 HG1 THR A 44 -2.291 1.392 -7.427 1.00 0.26 H new ATOM 0 HG21 THR A 44 -2.766 1.027 -4.809 1.00 0.21 H new ATOM 0 HG22 THR A 44 -1.199 1.468 -4.091 1.00 0.21 H new ATOM 0 HG23 THR A 44 -1.907 2.479 -5.373 1.00 0.21 H new ATOM 480 N GLU A 45 1.734 -0.700 -6.301 1.00 0.14 N ATOM 481 CA GLU A 45 2.647 -1.692 -6.824 1.00 0.19 C ATOM 482 C GLU A 45 2.036 -3.072 -6.651 1.00 0.16 C ATOM 483 O GLU A 45 1.435 -3.366 -5.617 1.00 0.15 O ATOM 484 CB GLU A 45 3.994 -1.593 -6.103 1.00 0.27 C ATOM 485 CG GLU A 45 5.114 -2.355 -6.789 1.00 0.51 C ATOM 486 CD GLU A 45 5.391 -1.843 -8.184 1.00 0.56 C ATOM 487 OE1 GLU A 45 5.761 -0.659 -8.325 1.00 1.12 O ATOM 488 OE2 GLU A 45 5.256 -2.623 -9.148 1.00 1.07 O ATOM 0 H GLU A 45 1.577 -0.764 -5.295 1.00 0.14 H new ATOM 0 HA GLU A 45 2.819 -1.515 -7.886 1.00 0.19 H new ATOM 0 HB2 GLU A 45 4.277 -0.543 -6.024 1.00 0.27 H new ATOM 0 HB3 GLU A 45 3.880 -1.970 -5.087 1.00 0.27 H new ATOM 0 HG2 GLU A 45 6.022 -2.278 -6.190 1.00 0.51 H new ATOM 0 HG3 GLU A 45 4.853 -3.412 -6.838 1.00 0.51 H new ATOM 495 N ASP A 46 2.176 -3.908 -7.667 1.00 0.25 N ATOM 496 CA ASP A 46 1.556 -5.227 -7.663 1.00 0.27 C ATOM 497 C ASP A 46 2.305 -6.163 -6.734 1.00 0.28 C ATOM 498 O ASP A 46 3.427 -6.573 -7.032 1.00 0.34 O ATOM 499 CB ASP A 46 1.513 -5.816 -9.075 1.00 0.40 C ATOM 500 CG ASP A 46 0.644 -5.009 -10.019 1.00 1.08 C ATOM 501 OD1 ASP A 46 -0.591 -5.199 -10.010 1.00 1.40 O ATOM 502 OD2 ASP A 46 1.192 -4.178 -10.771 1.00 1.77 O ATOM 0 H ASP A 46 2.714 -3.698 -8.508 1.00 0.25 H new ATOM 0 HA ASP A 46 0.533 -5.116 -7.304 1.00 0.27 H new ATOM 0 HB2 ASP A 46 2.526 -5.867 -9.474 1.00 0.40 H new ATOM 0 HB3 ASP A 46 1.138 -6.838 -9.027 1.00 0.40 H new ATOM 507 N SER A 47 1.665 -6.492 -5.610 1.00 0.28 N ATOM 508 CA SER A 47 2.260 -7.342 -4.570 1.00 0.37 C ATOM 509 C SER A 47 2.835 -8.642 -5.136 1.00 0.49 C ATOM 510 O SER A 47 3.742 -9.236 -4.553 1.00 0.68 O ATOM 511 CB SER A 47 1.207 -7.677 -3.515 1.00 0.48 C ATOM 512 OG SER A 47 0.493 -6.517 -3.126 1.00 0.92 O ATOM 0 H SER A 47 0.719 -6.178 -5.393 1.00 0.28 H new ATOM 0 HA SER A 47 3.082 -6.781 -4.127 1.00 0.37 H new ATOM 0 HB2 SER A 47 0.514 -8.420 -3.910 1.00 0.48 H new ATOM 0 HB3 SER A 47 1.688 -8.122 -2.644 1.00 0.48 H new ATOM 0 HG SER A 47 -0.193 -6.315 -3.796 1.00 0.92 H new ATOM 518 N LYS A 48 2.303 -9.072 -6.269 1.00 0.43 N ATOM 519 CA LYS A 48 2.718 -10.312 -6.898 1.00 0.54 C ATOM 520 C LYS A 48 4.166 -10.235 -7.351 1.00 0.67 C ATOM 521 O LYS A 48 4.953 -11.150 -7.126 1.00 0.90 O ATOM 522 CB LYS A 48 1.822 -10.628 -8.099 1.00 0.52 C ATOM 523 CG LYS A 48 0.393 -10.937 -7.729 1.00 0.55 C ATOM 524 CD LYS A 48 -0.365 -9.709 -7.258 1.00 1.39 C ATOM 525 CE LYS A 48 -1.824 -10.019 -6.971 1.00 2.18 C ATOM 526 NZ LYS A 48 -1.982 -10.982 -5.851 1.00 2.77 N ATOM 0 H LYS A 48 1.573 -8.571 -6.776 1.00 0.43 H new ATOM 0 HA LYS A 48 2.625 -11.108 -6.159 1.00 0.54 H new ATOM 0 HB2 LYS A 48 1.835 -9.779 -8.783 1.00 0.52 H new ATOM 0 HB3 LYS A 48 2.240 -11.478 -8.638 1.00 0.52 H new ATOM 0 HG2 LYS A 48 -0.117 -11.366 -8.591 1.00 0.55 H new ATOM 0 HG3 LYS A 48 0.380 -11.692 -6.943 1.00 0.55 H new ATOM 0 HD2 LYS A 48 0.106 -9.315 -6.358 1.00 1.39 H new ATOM 0 HD3 LYS A 48 -0.302 -8.930 -8.018 1.00 1.39 H new ATOM 0 HE2 LYS A 48 -2.350 -9.095 -6.731 1.00 2.18 H new ATOM 0 HE3 LYS A 48 -2.290 -10.427 -7.868 1.00 2.18 H new ATOM 0 HZ1 LYS A 48 -2.659 -11.723 -6.123 1.00 2.77 H new ATOM 0 HZ2 LYS A 48 -1.062 -11.416 -5.634 1.00 2.77 H new ATOM 0 HZ3 LYS A 48 -2.336 -10.482 -5.010 1.00 2.77 H new ATOM 540 N HIS A 49 4.507 -9.126 -7.984 1.00 0.61 N ATOM 541 CA HIS A 49 5.835 -8.937 -8.542 1.00 0.79 C ATOM 542 C HIS A 49 6.378 -7.568 -8.172 1.00 0.60 C ATOM 543 O HIS A 49 6.700 -6.754 -9.037 1.00 0.62 O ATOM 544 CB HIS A 49 5.804 -9.097 -10.060 1.00 1.05 C ATOM 545 CG HIS A 49 5.616 -10.510 -10.515 1.00 1.41 C ATOM 546 ND1 HIS A 49 6.666 -11.376 -10.734 1.00 1.95 N ATOM 547 CD2 HIS A 49 4.490 -11.213 -10.781 1.00 1.48 C ATOM 548 CE1 HIS A 49 6.193 -12.548 -11.116 1.00 2.33 C ATOM 549 NE2 HIS A 49 4.877 -12.474 -11.151 1.00 2.03 N ATOM 0 H HIS A 49 3.877 -8.337 -8.125 1.00 0.61 H new ATOM 0 HA HIS A 49 6.494 -9.698 -8.124 1.00 0.79 H new ATOM 0 HB2 HIS A 49 4.998 -8.485 -10.464 1.00 1.05 H new ATOM 0 HB3 HIS A 49 6.735 -8.712 -10.476 1.00 1.05 H new ATOM 0 HD2 HIS A 49 3.476 -10.848 -10.714 1.00 1.48 H new ATOM 0 HE1 HIS A 49 6.784 -13.419 -11.359 1.00 2.33 H new ATOM 0 HE2 HIS A 49 4.248 -13.234 -11.412 1.00 2.03 H new ATOM 558 N LEU A 50 6.457 -7.323 -6.876 1.00 0.50 N ATOM 559 CA LEU A 50 6.947 -6.059 -6.346 1.00 0.37 C ATOM 560 C LEU A 50 8.350 -5.724 -6.824 1.00 0.36 C ATOM 561 O LEU A 50 9.124 -6.595 -7.222 1.00 0.44 O ATOM 562 CB LEU A 50 6.947 -6.092 -4.823 1.00 0.40 C ATOM 563 CG LEU A 50 5.569 -6.164 -4.183 1.00 0.45 C ATOM 564 CD1 LEU A 50 5.689 -6.192 -2.679 1.00 1.04 C ATOM 565 CD2 LEU A 50 4.729 -4.989 -4.637 1.00 1.16 C ATOM 0 H LEU A 50 6.183 -7.995 -6.159 1.00 0.50 H new ATOM 0 HA LEU A 50 6.271 -5.288 -6.716 1.00 0.37 H new ATOM 0 HB2 LEU A 50 7.530 -6.952 -4.493 1.00 0.40 H new ATOM 0 HB3 LEU A 50 7.456 -5.201 -4.455 1.00 0.40 H new ATOM 0 HG LEU A 50 5.077 -7.084 -4.499 1.00 0.45 H new ATOM 0 HD11 LEU A 50 4.695 -6.244 -2.236 1.00 1.04 H new ATOM 0 HD12 LEU A 50 6.267 -7.065 -2.376 1.00 1.04 H new ATOM 0 HD13 LEU A 50 6.192 -5.288 -2.337 1.00 1.04 H new ATOM 0 HD21 LEU A 50 3.743 -5.046 -4.175 1.00 1.16 H new ATOM 0 HD22 LEU A 50 5.215 -4.059 -4.342 1.00 1.16 H new ATOM 0 HD23 LEU A 50 4.624 -5.015 -5.722 1.00 1.16 H new ATOM 577 N ASP A 51 8.660 -4.442 -6.757 1.00 0.36 N ATOM 578 CA ASP A 51 9.976 -3.937 -7.106 1.00 0.44 C ATOM 579 C ASP A 51 10.960 -4.305 -6.010 1.00 0.37 C ATOM 580 O ASP A 51 10.560 -4.498 -4.861 1.00 0.35 O ATOM 581 CB ASP A 51 9.921 -2.416 -7.255 1.00 0.59 C ATOM 582 CG ASP A 51 11.154 -1.847 -7.922 1.00 1.01 C ATOM 583 OD1 ASP A 51 12.144 -1.568 -7.215 1.00 1.81 O ATOM 584 OD2 ASP A 51 11.143 -1.679 -9.158 1.00 1.28 O ATOM 0 H ASP A 51 8.005 -3.720 -6.458 1.00 0.36 H new ATOM 0 HA ASP A 51 10.297 -4.378 -8.050 1.00 0.44 H new ATOM 0 HB2 ASP A 51 9.040 -2.144 -7.837 1.00 0.59 H new ATOM 0 HB3 ASP A 51 9.804 -1.963 -6.270 1.00 0.59 H new ATOM 589 N LYS A 52 12.235 -4.396 -6.347 1.00 0.38 N ATOM 590 CA LYS A 52 13.249 -4.716 -5.353 1.00 0.36 C ATOM 591 C LYS A 52 13.385 -3.573 -4.360 1.00 0.30 C ATOM 592 O LYS A 52 13.654 -3.795 -3.183 1.00 0.30 O ATOM 593 CB LYS A 52 14.611 -4.998 -5.990 1.00 0.47 C ATOM 594 CG LYS A 52 14.697 -6.308 -6.766 1.00 1.21 C ATOM 595 CD LYS A 52 13.859 -6.287 -8.037 1.00 2.20 C ATOM 596 CE LYS A 52 13.988 -7.585 -8.823 1.00 2.80 C ATOM 597 NZ LYS A 52 13.546 -8.763 -8.032 1.00 3.23 N ATOM 0 H LYS A 52 12.592 -4.255 -7.292 1.00 0.38 H new ATOM 0 HA LYS A 52 12.924 -5.621 -4.840 1.00 0.36 H new ATOM 0 HB2 LYS A 52 14.858 -4.177 -6.663 1.00 0.47 H new ATOM 0 HB3 LYS A 52 15.368 -5.007 -5.206 1.00 0.47 H new ATOM 0 HG2 LYS A 52 15.737 -6.507 -7.023 1.00 1.21 H new ATOM 0 HG3 LYS A 52 14.364 -7.127 -6.128 1.00 1.21 H new ATOM 0 HD2 LYS A 52 12.813 -6.121 -7.780 1.00 2.20 H new ATOM 0 HD3 LYS A 52 14.170 -5.451 -8.663 1.00 2.20 H new ATOM 0 HE2 LYS A 52 13.394 -7.517 -9.734 1.00 2.80 H new ATOM 0 HE3 LYS A 52 15.025 -7.722 -9.128 1.00 2.80 H new ATOM 0 HZ1 LYS A 52 13.456 -9.588 -8.659 1.00 3.23 H new ATOM 0 HZ2 LYS A 52 14.246 -8.966 -7.291 1.00 3.23 H new ATOM 0 HZ3 LYS A 52 12.625 -8.560 -7.592 1.00 3.23 H new ATOM 611 N GLY A 53 13.182 -2.354 -4.845 1.00 0.34 N ATOM 612 CA GLY A 53 13.248 -1.189 -3.986 1.00 0.31 C ATOM 613 C GLY A 53 12.120 -1.179 -2.979 1.00 0.27 C ATOM 614 O GLY A 53 12.295 -0.728 -1.849 1.00 0.25 O ATOM 0 H GLY A 53 12.972 -2.152 -5.822 1.00 0.34 H new ATOM 0 HA2 GLY A 53 14.204 -1.175 -3.463 1.00 0.31 H new ATOM 0 HA3 GLY A 53 13.203 -0.285 -4.593 1.00 0.31 H new ATOM 618 N THR A 54 10.966 -1.693 -3.389 1.00 0.27 N ATOM 619 CA THR A 54 9.816 -1.787 -2.505 1.00 0.25 C ATOM 620 C THR A 54 9.965 -2.982 -1.583 1.00 0.20 C ATOM 621 O THR A 54 9.713 -2.888 -0.381 1.00 0.17 O ATOM 622 CB THR A 54 8.497 -1.919 -3.291 1.00 0.29 C ATOM 623 OG1 THR A 54 8.396 -0.871 -4.265 1.00 0.36 O ATOM 624 CG2 THR A 54 7.297 -1.865 -2.351 1.00 0.25 C ATOM 0 H THR A 54 10.804 -2.051 -4.330 1.00 0.27 H new ATOM 0 HA THR A 54 9.778 -0.866 -1.924 1.00 0.25 H new ATOM 0 HB THR A 54 8.498 -2.884 -3.798 1.00 0.29 H new ATOM 0 HG1 THR A 54 7.556 -0.965 -4.760 1.00 0.36 H new ATOM 0 HG21 THR A 54 6.378 -1.960 -2.929 1.00 0.25 H new ATOM 0 HG22 THR A 54 7.360 -2.682 -1.633 1.00 0.25 H new ATOM 0 HG23 THR A 54 7.294 -0.914 -1.819 1.00 0.25 H new ATOM 632 N THR A 55 10.382 -4.100 -2.161 1.00 0.22 N ATOM 633 CA THR A 55 10.701 -5.290 -1.387 1.00 0.21 C ATOM 634 C THR A 55 11.695 -4.938 -0.282 1.00 0.19 C ATOM 635 O THR A 55 11.631 -5.469 0.827 1.00 0.19 O ATOM 636 CB THR A 55 11.293 -6.389 -2.292 1.00 0.26 C ATOM 637 OG1 THR A 55 10.336 -6.761 -3.295 1.00 0.30 O ATOM 638 CG2 THR A 55 11.695 -7.610 -1.483 1.00 0.29 C ATOM 0 H THR A 55 10.507 -4.207 -3.168 1.00 0.22 H new ATOM 0 HA THR A 55 9.781 -5.668 -0.941 1.00 0.21 H new ATOM 0 HB THR A 55 12.187 -5.990 -2.771 1.00 0.26 H new ATOM 0 HG1 THR A 55 10.273 -6.050 -3.967 1.00 0.30 H new ATOM 0 HG21 THR A 55 12.109 -8.367 -2.149 1.00 0.29 H new ATOM 0 HG22 THR A 55 12.445 -7.327 -0.745 1.00 0.29 H new ATOM 0 HG23 THR A 55 10.820 -8.014 -0.974 1.00 0.29 H new ATOM 646 N ALA A 56 12.593 -4.014 -0.600 1.00 0.19 N ATOM 647 CA ALA A 56 13.565 -3.516 0.358 1.00 0.20 C ATOM 648 C ALA A 56 12.896 -2.941 1.607 1.00 0.18 C ATOM 649 O ALA A 56 13.242 -3.322 2.725 1.00 0.20 O ATOM 650 CB ALA A 56 14.442 -2.464 -0.296 1.00 0.23 C ATOM 0 H ALA A 56 12.666 -3.592 -1.526 1.00 0.19 H new ATOM 0 HA ALA A 56 14.179 -4.359 0.675 1.00 0.20 H new ATOM 0 HB1 ALA A 56 15.169 -2.095 0.428 1.00 0.23 H new ATOM 0 HB2 ALA A 56 14.966 -2.904 -1.144 1.00 0.23 H new ATOM 0 HB3 ALA A 56 13.822 -1.637 -0.642 1.00 0.23 H new ATOM 656 N LEU A 57 11.935 -2.035 1.421 1.00 0.16 N ATOM 657 CA LEU A 57 11.258 -1.392 2.556 1.00 0.15 C ATOM 658 C LEU A 57 10.538 -2.432 3.384 1.00 0.14 C ATOM 659 O LEU A 57 10.577 -2.415 4.614 1.00 0.16 O ATOM 660 CB LEU A 57 10.225 -0.355 2.110 1.00 0.18 C ATOM 661 CG LEU A 57 10.728 0.827 1.285 1.00 0.22 C ATOM 662 CD1 LEU A 57 12.244 0.929 1.316 1.00 0.23 C ATOM 663 CD2 LEU A 57 10.225 0.704 -0.141 1.00 0.24 C ATOM 0 H LEU A 57 11.608 -1.729 0.505 1.00 0.16 H new ATOM 0 HA LEU A 57 12.033 -0.890 3.135 1.00 0.15 H new ATOM 0 HB2 LEU A 57 9.460 -0.870 1.529 1.00 0.18 H new ATOM 0 HB3 LEU A 57 9.737 0.040 3.001 1.00 0.18 H new ATOM 0 HG LEU A 57 10.337 1.744 1.726 1.00 0.22 H new ATOM 0 HD11 LEU A 57 12.564 1.782 0.718 1.00 0.23 H new ATOM 0 HD12 LEU A 57 12.579 1.062 2.345 1.00 0.23 H new ATOM 0 HD13 LEU A 57 12.678 0.016 0.908 1.00 0.23 H new ATOM 0 HD21 LEU A 57 10.585 1.549 -0.728 1.00 0.24 H new ATOM 0 HD22 LEU A 57 10.593 -0.225 -0.578 1.00 0.24 H new ATOM 0 HD23 LEU A 57 9.135 0.699 -0.143 1.00 0.24 H new ATOM 675 N LEU A 58 9.871 -3.331 2.689 1.00 0.12 N ATOM 676 CA LEU A 58 9.148 -4.409 3.331 1.00 0.13 C ATOM 677 C LEU A 58 10.103 -5.267 4.144 1.00 0.15 C ATOM 678 O LEU A 58 9.808 -5.631 5.279 1.00 0.18 O ATOM 679 CB LEU A 58 8.447 -5.251 2.282 1.00 0.15 C ATOM 680 CG LEU A 58 7.609 -4.449 1.285 1.00 0.15 C ATOM 681 CD1 LEU A 58 7.044 -5.362 0.228 1.00 0.17 C ATOM 682 CD2 LEU A 58 6.481 -3.714 1.992 1.00 0.18 C ATOM 0 H LEU A 58 9.815 -3.335 1.671 1.00 0.12 H new ATOM 0 HA LEU A 58 8.401 -3.988 4.004 1.00 0.13 H new ATOM 0 HB2 LEU A 58 9.195 -5.822 1.732 1.00 0.15 H new ATOM 0 HB3 LEU A 58 7.801 -5.972 2.784 1.00 0.15 H new ATOM 0 HG LEU A 58 8.257 -3.712 0.812 1.00 0.15 H new ATOM 0 HD11 LEU A 58 6.449 -4.780 -0.476 1.00 0.17 H new ATOM 0 HD12 LEU A 58 7.860 -5.851 -0.304 1.00 0.17 H new ATOM 0 HD13 LEU A 58 6.413 -6.117 0.698 1.00 0.17 H new ATOM 0 HD21 LEU A 58 5.900 -3.151 1.262 1.00 0.18 H new ATOM 0 HD22 LEU A 58 5.835 -4.435 2.493 1.00 0.18 H new ATOM 0 HD23 LEU A 58 6.899 -3.028 2.729 1.00 0.18 H new ATOM 694 N GLY A 59 11.250 -5.576 3.550 1.00 0.16 N ATOM 695 CA GLY A 59 12.286 -6.294 4.260 1.00 0.21 C ATOM 696 C GLY A 59 12.741 -5.561 5.512 1.00 0.22 C ATOM 697 O GLY A 59 13.005 -6.186 6.540 1.00 0.26 O ATOM 0 H GLY A 59 11.479 -5.340 2.585 1.00 0.16 H new ATOM 0 HA2 GLY A 59 11.917 -7.283 4.534 1.00 0.21 H new ATOM 0 HA3 GLY A 59 13.140 -6.444 3.599 1.00 0.21 H new ATOM 701 N LEU A 60 12.821 -4.230 5.429 1.00 0.20 N ATOM 702 CA LEU A 60 13.190 -3.397 6.577 1.00 0.23 C ATOM 703 C LEU A 60 12.236 -3.646 7.731 1.00 0.22 C ATOM 704 O LEU A 60 12.642 -3.913 8.859 1.00 0.31 O ATOM 705 CB LEU A 60 13.133 -1.902 6.226 1.00 0.24 C ATOM 706 CG LEU A 60 13.964 -1.462 5.022 1.00 0.28 C ATOM 707 CD1 LEU A 60 13.990 0.056 4.924 1.00 0.34 C ATOM 708 CD2 LEU A 60 15.367 -2.022 5.124 1.00 0.34 C ATOM 0 H LEU A 60 12.634 -3.704 4.575 1.00 0.20 H new ATOM 0 HA LEU A 60 14.209 -3.664 6.856 1.00 0.23 H new ATOM 0 HB2 LEU A 60 12.093 -1.632 6.042 1.00 0.24 H new ATOM 0 HB3 LEU A 60 13.461 -1.333 7.096 1.00 0.24 H new ATOM 0 HG LEU A 60 13.505 -1.852 4.114 1.00 0.28 H new ATOM 0 HD11 LEU A 60 14.586 0.355 4.062 1.00 0.34 H new ATOM 0 HD12 LEU A 60 12.973 0.431 4.810 1.00 0.34 H new ATOM 0 HD13 LEU A 60 14.430 0.472 5.830 1.00 0.34 H new ATOM 0 HD21 LEU A 60 15.950 -1.702 4.261 1.00 0.34 H new ATOM 0 HD22 LEU A 60 15.839 -1.657 6.036 1.00 0.34 H new ATOM 0 HD23 LEU A 60 15.323 -3.111 5.149 1.00 0.34 H new ATOM 720 N LEU A 61 10.960 -3.571 7.413 1.00 0.19 N ATOM 721 CA LEU A 61 9.896 -3.666 8.405 1.00 0.23 C ATOM 722 C LEU A 61 9.550 -5.120 8.717 1.00 0.27 C ATOM 723 O LEU A 61 8.695 -5.398 9.562 1.00 0.36 O ATOM 724 CB LEU A 61 8.666 -2.933 7.881 1.00 0.24 C ATOM 725 CG LEU A 61 8.937 -1.504 7.414 1.00 0.22 C ATOM 726 CD1 LEU A 61 7.994 -1.131 6.293 1.00 0.26 C ATOM 727 CD2 LEU A 61 8.794 -0.522 8.560 1.00 0.27 C ATOM 0 H LEU A 61 10.625 -3.442 6.458 1.00 0.19 H new ATOM 0 HA LEU A 61 10.239 -3.206 9.332 1.00 0.23 H new ATOM 0 HB2 LEU A 61 8.246 -3.500 7.051 1.00 0.24 H new ATOM 0 HB3 LEU A 61 7.910 -2.909 8.666 1.00 0.24 H new ATOM 0 HG LEU A 61 9.962 -1.457 7.047 1.00 0.22 H new ATOM 0 HD11 LEU A 61 8.198 -0.110 5.970 1.00 0.26 H new ATOM 0 HD12 LEU A 61 8.138 -1.813 5.455 1.00 0.26 H new ATOM 0 HD13 LEU A 61 6.965 -1.201 6.645 1.00 0.26 H new ATOM 0 HD21 LEU A 61 8.992 0.488 8.201 1.00 0.27 H new ATOM 0 HD22 LEU A 61 7.781 -0.573 8.959 1.00 0.27 H new ATOM 0 HD23 LEU A 61 9.506 -0.774 9.346 1.00 0.27 H new ATOM 739 N ASN A 62 10.213 -6.032 8.010 1.00 0.24 N ATOM 740 CA ASN A 62 10.057 -7.473 8.211 1.00 0.30 C ATOM 741 C ASN A 62 8.662 -7.927 7.774 1.00 0.28 C ATOM 742 O ASN A 62 8.058 -8.821 8.365 1.00 0.34 O ATOM 743 CB ASN A 62 10.337 -7.856 9.668 1.00 0.41 C ATOM 744 CG ASN A 62 10.433 -9.359 9.894 1.00 1.11 C ATOM 745 OD1 ASN A 62 10.088 -9.855 10.967 1.00 1.89 O ATOM 746 ND2 ASN A 62 10.915 -10.095 8.902 1.00 1.87 N ATOM 0 H ASN A 62 10.879 -5.791 7.276 1.00 0.24 H new ATOM 0 HA ASN A 62 10.789 -7.989 7.590 1.00 0.30 H new ATOM 0 HB2 ASN A 62 11.269 -7.389 9.985 1.00 0.41 H new ATOM 0 HB3 ASN A 62 9.546 -7.451 10.300 1.00 0.41 H new ATOM 0 HD21 ASN A 62 11.009 -11.104 9.015 1.00 1.87 H new ATOM 0 HD22 ASN A 62 11.191 -9.652 8.026 1.00 1.87 H new ATOM 753 N ILE A 63 8.156 -7.288 6.728 1.00 0.23 N ATOM 754 CA ILE A 63 6.881 -7.662 6.146 1.00 0.24 C ATOM 755 C ILE A 63 7.064 -8.842 5.209 1.00 0.24 C ATOM 756 O ILE A 63 8.103 -8.978 4.562 1.00 0.23 O ATOM 757 CB ILE A 63 6.263 -6.478 5.377 1.00 0.22 C ATOM 758 CG1 ILE A 63 6.064 -5.303 6.323 1.00 0.24 C ATOM 759 CG2 ILE A 63 4.937 -6.870 4.733 1.00 0.26 C ATOM 760 CD1 ILE A 63 5.896 -3.993 5.605 1.00 0.22 C ATOM 0 H ILE A 63 8.615 -6.504 6.265 1.00 0.23 H new ATOM 0 HA ILE A 63 6.205 -7.943 6.954 1.00 0.24 H new ATOM 0 HB ILE A 63 6.947 -6.189 4.579 1.00 0.22 H new ATOM 0 HG12 ILE A 63 5.186 -5.487 6.942 1.00 0.24 H new ATOM 0 HG13 ILE A 63 6.920 -5.236 6.995 1.00 0.24 H new ATOM 0 HG21 ILE A 63 4.525 -6.014 4.198 1.00 0.26 H new ATOM 0 HG22 ILE A 63 5.100 -7.691 4.034 1.00 0.26 H new ATOM 0 HG23 ILE A 63 4.236 -7.186 5.506 1.00 0.26 H new ATOM 0 HD11 ILE A 63 5.758 -3.194 6.333 1.00 0.22 H new ATOM 0 HD12 ILE A 63 6.784 -3.789 5.007 1.00 0.22 H new ATOM 0 HD13 ILE A 63 5.024 -4.044 4.953 1.00 0.22 H new ATOM 772 N LYS A 64 6.061 -9.694 5.146 1.00 0.29 N ATOM 773 CA LYS A 64 6.113 -10.864 4.292 1.00 0.31 C ATOM 774 C LYS A 64 5.425 -10.577 2.965 1.00 0.29 C ATOM 775 O LYS A 64 4.227 -10.305 2.913 1.00 0.31 O ATOM 776 CB LYS A 64 5.481 -12.081 4.983 1.00 0.41 C ATOM 777 CG LYS A 64 4.258 -11.770 5.842 1.00 0.87 C ATOM 778 CD LYS A 64 4.635 -11.281 7.236 1.00 0.85 C ATOM 779 CE LYS A 64 5.346 -12.360 8.032 1.00 1.65 C ATOM 780 NZ LYS A 64 5.726 -11.892 9.388 1.00 2.22 N ATOM 0 H LYS A 64 5.196 -9.598 5.678 1.00 0.29 H new ATOM 0 HA LYS A 64 7.159 -11.100 4.097 1.00 0.31 H new ATOM 0 HB2 LYS A 64 5.196 -12.806 4.221 1.00 0.41 H new ATOM 0 HB3 LYS A 64 6.235 -12.557 5.610 1.00 0.41 H new ATOM 0 HG2 LYS A 64 3.652 -11.012 5.346 1.00 0.87 H new ATOM 0 HG3 LYS A 64 3.641 -12.665 5.928 1.00 0.87 H new ATOM 0 HD2 LYS A 64 5.278 -10.405 7.154 1.00 0.85 H new ATOM 0 HD3 LYS A 64 3.737 -10.968 7.768 1.00 0.85 H new ATOM 0 HE2 LYS A 64 4.699 -13.233 8.118 1.00 1.65 H new ATOM 0 HE3 LYS A 64 6.240 -12.677 7.495 1.00 1.65 H new ATOM 0 HZ1 LYS A 64 6.209 -12.659 9.897 1.00 2.22 H new ATOM 0 HZ2 LYS A 64 6.364 -11.075 9.307 1.00 2.22 H new ATOM 0 HZ3 LYS A 64 4.872 -11.613 9.911 1.00 2.22 H new ATOM 794 N ILE A 65 6.203 -10.656 1.895 1.00 0.26 N ATOM 795 CA ILE A 65 5.723 -10.336 0.558 1.00 0.25 C ATOM 796 C ILE A 65 4.767 -11.423 0.062 1.00 0.29 C ATOM 797 O ILE A 65 3.833 -11.155 -0.697 1.00 0.27 O ATOM 798 CB ILE A 65 6.900 -10.163 -0.449 1.00 0.25 C ATOM 799 CG1 ILE A 65 7.698 -8.878 -0.181 1.00 0.24 C ATOM 800 CG2 ILE A 65 6.392 -10.130 -1.880 1.00 0.28 C ATOM 801 CD1 ILE A 65 8.398 -8.821 1.161 1.00 0.24 C ATOM 0 H ILE A 65 7.181 -10.943 1.928 1.00 0.26 H new ATOM 0 HA ILE A 65 5.190 -9.387 0.618 1.00 0.25 H new ATOM 0 HB ILE A 65 7.556 -11.022 -0.309 1.00 0.25 H new ATOM 0 HG12 ILE A 65 8.444 -8.762 -0.967 1.00 0.24 H new ATOM 0 HG13 ILE A 65 7.021 -8.027 -0.256 1.00 0.24 H new ATOM 0 HG21 ILE A 65 7.233 -10.008 -2.562 1.00 0.28 H new ATOM 0 HG22 ILE A 65 5.875 -11.063 -2.104 1.00 0.28 H new ATOM 0 HG23 ILE A 65 5.702 -9.295 -2.002 1.00 0.28 H new ATOM 0 HD11 ILE A 65 8.932 -7.875 1.253 1.00 0.24 H new ATOM 0 HD12 ILE A 65 7.660 -8.900 1.960 1.00 0.24 H new ATOM 0 HD13 ILE A 65 9.106 -9.647 1.238 1.00 0.24 H new ATOM 813 N GLY A 66 4.988 -12.645 0.525 1.00 0.38 N ATOM 814 CA GLY A 66 4.160 -13.765 0.115 1.00 0.46 C ATOM 815 C GLY A 66 2.778 -13.731 0.741 1.00 0.49 C ATOM 816 O GLY A 66 1.864 -14.414 0.277 1.00 0.57 O ATOM 0 H GLY A 66 5.731 -12.883 1.182 1.00 0.38 H new ATOM 0 HA2 GLY A 66 4.063 -13.762 -0.971 1.00 0.46 H new ATOM 0 HA3 GLY A 66 4.655 -14.697 0.388 1.00 0.46 H new ATOM 820 N ASP A 67 2.620 -12.938 1.794 1.00 0.47 N ATOM 821 CA ASP A 67 1.330 -12.809 2.467 1.00 0.52 C ATOM 822 C ASP A 67 0.539 -11.654 1.870 1.00 0.45 C ATOM 823 O ASP A 67 -0.676 -11.551 2.052 1.00 0.53 O ATOM 824 CB ASP A 67 1.535 -12.586 3.968 1.00 0.64 C ATOM 825 CG ASP A 67 0.234 -12.568 4.748 1.00 0.75 C ATOM 826 OD1 ASP A 67 -0.375 -11.487 4.886 1.00 0.85 O ATOM 827 OD2 ASP A 67 -0.181 -13.636 5.246 1.00 0.86 O ATOM 0 H ASP A 67 3.367 -12.375 2.201 1.00 0.47 H new ATOM 0 HA ASP A 67 0.768 -13.732 2.323 1.00 0.52 H new ATOM 0 HB2 ASP A 67 2.178 -13.373 4.362 1.00 0.64 H new ATOM 0 HB3 ASP A 67 2.057 -11.642 4.121 1.00 0.64 H new ATOM 832 N LEU A 68 1.240 -10.794 1.140 1.00 0.36 N ATOM 833 CA LEU A 68 0.630 -9.626 0.522 1.00 0.32 C ATOM 834 C LEU A 68 -0.479 -10.032 -0.435 1.00 0.35 C ATOM 835 O LEU A 68 -0.346 -10.989 -1.202 1.00 0.46 O ATOM 836 CB LEU A 68 1.690 -8.805 -0.204 1.00 0.26 C ATOM 837 CG LEU A 68 2.746 -8.197 0.709 1.00 0.26 C ATOM 838 CD1 LEU A 68 3.766 -7.415 -0.095 1.00 0.27 C ATOM 839 CD2 LEU A 68 2.086 -7.306 1.743 1.00 0.35 C ATOM 0 H LEU A 68 2.240 -10.887 0.962 1.00 0.36 H new ATOM 0 HA LEU A 68 0.186 -9.014 1.307 1.00 0.32 H new ATOM 0 HB2 LEU A 68 2.184 -9.440 -0.939 1.00 0.26 H new ATOM 0 HB3 LEU A 68 1.198 -8.004 -0.755 1.00 0.26 H new ATOM 0 HG LEU A 68 3.269 -9.004 1.222 1.00 0.26 H new ATOM 0 HD11 LEU A 68 4.511 -6.989 0.578 1.00 0.27 H new ATOM 0 HD12 LEU A 68 4.257 -8.080 -0.806 1.00 0.27 H new ATOM 0 HD13 LEU A 68 3.265 -6.612 -0.636 1.00 0.27 H new ATOM 0 HD21 LEU A 68 2.848 -6.875 2.392 1.00 0.35 H new ATOM 0 HD22 LEU A 68 1.543 -6.506 1.240 1.00 0.35 H new ATOM 0 HD23 LEU A 68 1.391 -7.896 2.341 1.00 0.35 H new ATOM 851 N LYS A 69 -1.572 -9.288 -0.378 1.00 0.33 N ATOM 852 CA LYS A 69 -2.789 -9.663 -1.080 1.00 0.40 C ATOM 853 C LYS A 69 -2.877 -9.003 -2.457 1.00 0.35 C ATOM 854 O LYS A 69 -2.422 -9.564 -3.451 1.00 0.62 O ATOM 855 CB LYS A 69 -4.032 -9.306 -0.250 1.00 0.48 C ATOM 856 CG LYS A 69 -4.105 -9.971 1.122 1.00 0.69 C ATOM 857 CD LYS A 69 -3.206 -9.286 2.144 1.00 1.45 C ATOM 858 CE LYS A 69 -3.402 -9.854 3.543 1.00 1.54 C ATOM 859 NZ LYS A 69 -2.971 -11.274 3.643 1.00 2.01 N ATOM 0 H LYS A 69 -1.641 -8.418 0.149 1.00 0.33 H new ATOM 0 HA LYS A 69 -2.754 -10.743 -1.224 1.00 0.40 H new ATOM 0 HB2 LYS A 69 -4.062 -8.225 -0.115 1.00 0.48 H new ATOM 0 HB3 LYS A 69 -4.921 -9.581 -0.818 1.00 0.48 H new ATOM 0 HG2 LYS A 69 -5.135 -9.953 1.478 1.00 0.69 H new ATOM 0 HG3 LYS A 69 -3.817 -11.018 1.032 1.00 0.69 H new ATOM 0 HD2 LYS A 69 -2.164 -9.403 1.847 1.00 1.45 H new ATOM 0 HD3 LYS A 69 -3.416 -8.217 2.154 1.00 1.45 H new ATOM 0 HE2 LYS A 69 -2.838 -9.255 4.258 1.00 1.54 H new ATOM 0 HE3 LYS A 69 -4.453 -9.776 3.820 1.00 1.54 H new ATOM 0 HZ1 LYS A 69 -2.499 -11.430 4.556 1.00 2.01 H new ATOM 0 HZ2 LYS A 69 -3.802 -11.895 3.573 1.00 2.01 H new ATOM 0 HZ3 LYS A 69 -2.310 -11.491 2.870 1.00 2.01 H new ATOM 873 N ASP A 70 -3.451 -7.807 -2.507 1.00 0.22 N ATOM 874 CA ASP A 70 -3.703 -7.130 -3.777 1.00 0.18 C ATOM 875 C ASP A 70 -2.532 -6.252 -4.194 1.00 0.15 C ATOM 876 O ASP A 70 -1.568 -6.730 -4.789 1.00 0.21 O ATOM 877 CB ASP A 70 -4.984 -6.299 -3.695 1.00 0.23 C ATOM 878 CG ASP A 70 -6.221 -7.108 -4.012 1.00 0.69 C ATOM 879 OD1 ASP A 70 -6.803 -7.705 -3.083 1.00 1.07 O ATOM 880 OD2 ASP A 70 -6.619 -7.155 -5.193 1.00 1.09 O ATOM 0 H ASP A 70 -3.751 -7.285 -1.684 1.00 0.22 H new ATOM 0 HA ASP A 70 -3.825 -7.901 -4.538 1.00 0.18 H new ATOM 0 HB2 ASP A 70 -5.076 -5.878 -2.694 1.00 0.23 H new ATOM 0 HB3 ASP A 70 -4.914 -5.461 -4.388 1.00 0.23 H new ATOM 885 N LEU A 71 -2.613 -4.966 -3.884 1.00 0.14 N ATOM 886 CA LEU A 71 -1.532 -4.043 -4.198 1.00 0.13 C ATOM 887 C LEU A 71 -0.841 -3.558 -2.945 1.00 0.13 C ATOM 888 O LEU A 71 -1.302 -3.790 -1.824 1.00 0.15 O ATOM 889 CB LEU A 71 -2.032 -2.798 -4.933 1.00 0.12 C ATOM 890 CG LEU A 71 -2.525 -2.969 -6.370 1.00 0.12 C ATOM 891 CD1 LEU A 71 -1.700 -3.995 -7.117 1.00 0.15 C ATOM 892 CD2 LEU A 71 -4.002 -3.313 -6.398 1.00 0.12 C ATOM 0 H LEU A 71 -3.413 -4.539 -3.417 1.00 0.14 H new ATOM 0 HA LEU A 71 -0.845 -4.605 -4.831 1.00 0.13 H new ATOM 0 HB2 LEU A 71 -2.846 -2.368 -4.349 1.00 0.12 H new ATOM 0 HB3 LEU A 71 -1.224 -2.066 -4.941 1.00 0.12 H new ATOM 0 HG LEU A 71 -2.397 -2.016 -6.884 1.00 0.12 H new ATOM 0 HD11 LEU A 71 -2.076 -4.093 -8.135 1.00 0.15 H new ATOM 0 HD12 LEU A 71 -0.659 -3.675 -7.144 1.00 0.15 H new ATOM 0 HD13 LEU A 71 -1.770 -4.957 -6.610 1.00 0.15 H new ATOM 0 HD21 LEU A 71 -4.329 -3.430 -7.431 1.00 0.12 H new ATOM 0 HD22 LEU A 71 -4.169 -4.245 -5.857 1.00 0.12 H new ATOM 0 HD23 LEU A 71 -4.571 -2.512 -5.926 1.00 0.12 H new ATOM 904 N VAL A 72 0.263 -2.872 -3.163 1.00 0.14 N ATOM 905 CA VAL A 72 0.915 -2.092 -2.131 1.00 0.14 C ATOM 906 C VAL A 72 1.058 -0.674 -2.666 1.00 0.14 C ATOM 907 O VAL A 72 0.801 -0.443 -3.842 1.00 0.16 O ATOM 908 CB VAL A 72 2.301 -2.666 -1.700 1.00 0.18 C ATOM 909 CG1 VAL A 72 2.390 -4.159 -1.969 1.00 0.25 C ATOM 910 CG2 VAL A 72 3.462 -1.918 -2.343 1.00 0.21 C ATOM 0 H VAL A 72 0.735 -2.840 -4.066 1.00 0.14 H new ATOM 0 HA VAL A 72 0.305 -2.121 -1.228 1.00 0.14 H new ATOM 0 HB VAL A 72 2.384 -2.514 -0.624 1.00 0.18 H new ATOM 0 HG11 VAL A 72 3.368 -4.527 -1.658 1.00 0.25 H new ATOM 0 HG12 VAL A 72 1.612 -4.677 -1.408 1.00 0.25 H new ATOM 0 HG13 VAL A 72 2.255 -4.345 -3.034 1.00 0.25 H new ATOM 0 HG21 VAL A 72 4.404 -2.355 -2.012 1.00 0.21 H new ATOM 0 HG22 VAL A 72 3.388 -1.994 -3.428 1.00 0.21 H new ATOM 0 HG23 VAL A 72 3.426 -0.869 -2.050 1.00 0.21 H new ATOM 920 N GLY A 73 1.438 0.269 -1.838 1.00 0.15 N ATOM 921 CA GLY A 73 1.579 1.627 -2.316 1.00 0.18 C ATOM 922 C GLY A 73 2.806 2.301 -1.759 1.00 0.22 C ATOM 923 O GLY A 73 3.047 2.246 -0.556 1.00 0.37 O ATOM 0 H GLY A 73 1.652 0.129 -0.851 1.00 0.15 H new ATOM 0 HA2 GLY A 73 1.631 1.624 -3.405 1.00 0.18 H new ATOM 0 HA3 GLY A 73 0.694 2.201 -2.041 1.00 0.18 H new ATOM 927 N LEU A 74 3.592 2.928 -2.622 1.00 0.15 N ATOM 928 CA LEU A 74 4.781 3.623 -2.161 1.00 0.15 C ATOM 929 C LEU A 74 4.467 5.098 -1.951 1.00 0.14 C ATOM 930 O LEU A 74 3.766 5.717 -2.758 1.00 0.16 O ATOM 931 CB LEU A 74 6.002 3.395 -3.096 1.00 0.20 C ATOM 932 CG LEU A 74 6.043 4.101 -4.474 1.00 0.22 C ATOM 933 CD1 LEU A 74 4.743 3.933 -5.240 1.00 0.24 C ATOM 934 CD2 LEU A 74 6.420 5.574 -4.340 1.00 0.29 C ATOM 0 H LEU A 74 3.431 2.969 -3.628 1.00 0.15 H new ATOM 0 HA LEU A 74 5.076 3.200 -1.200 1.00 0.15 H new ATOM 0 HB2 LEU A 74 6.895 3.695 -2.548 1.00 0.20 H new ATOM 0 HB3 LEU A 74 6.082 2.323 -3.275 1.00 0.20 H new ATOM 0 HG LEU A 74 6.824 3.611 -5.055 1.00 0.22 H new ATOM 0 HD11 LEU A 74 4.818 4.444 -6.200 1.00 0.24 H new ATOM 0 HD12 LEU A 74 4.554 2.873 -5.407 1.00 0.24 H new ATOM 0 HD13 LEU A 74 3.923 4.361 -4.664 1.00 0.24 H new ATOM 0 HD21 LEU A 74 6.439 6.036 -5.327 1.00 0.29 H new ATOM 0 HD22 LEU A 74 5.685 6.082 -3.715 1.00 0.29 H new ATOM 0 HD23 LEU A 74 7.406 5.657 -3.882 1.00 0.29 H new ATOM 946 N ASN A 75 4.957 5.626 -0.834 1.00 0.18 N ATOM 947 CA ASN A 75 4.723 7.015 -0.440 1.00 0.20 C ATOM 948 C ASN A 75 3.241 7.360 -0.539 1.00 0.22 C ATOM 949 O ASN A 75 2.846 8.368 -1.126 1.00 0.28 O ATOM 950 CB ASN A 75 5.577 7.955 -1.281 1.00 0.25 C ATOM 951 CG ASN A 75 6.491 8.799 -0.424 1.00 0.91 C ATOM 952 OD1 ASN A 75 6.140 9.904 -0.011 1.00 1.85 O ATOM 953 ND2 ASN A 75 7.669 8.269 -0.139 1.00 0.92 N ATOM 0 H ASN A 75 5.530 5.102 -0.173 1.00 0.18 H new ATOM 0 HA ASN A 75 5.018 7.140 0.602 1.00 0.20 H new ATOM 0 HB2 ASN A 75 6.173 7.374 -1.985 1.00 0.25 H new ATOM 0 HB3 ASN A 75 4.930 8.604 -1.871 1.00 0.25 H new ATOM 0 HD21 ASN A 75 8.330 8.780 0.446 1.00 0.92 H new ATOM 0 HD22 ASN A 75 7.916 7.349 -0.504 1.00 0.92 H new ATOM 960 N CYS A 76 2.437 6.492 0.043 1.00 0.24 N ATOM 961 CA CYS A 76 0.998 6.609 0.010 1.00 0.28 C ATOM 962 C CYS A 76 0.524 7.411 1.212 1.00 0.33 C ATOM 963 O CYS A 76 1.103 7.324 2.292 1.00 0.39 O ATOM 964 CB CYS A 76 0.389 5.210 0.022 1.00 0.33 C ATOM 965 SG CYS A 76 -1.365 5.137 -0.441 1.00 1.12 S ATOM 0 H CYS A 76 2.772 5.677 0.557 1.00 0.24 H new ATOM 0 HA CYS A 76 0.683 7.128 -0.895 1.00 0.28 H new ATOM 0 HB2 CYS A 76 0.957 4.576 -0.660 1.00 0.33 H new ATOM 0 HB3 CYS A 76 0.504 4.788 1.020 1.00 0.33 H new ATOM 970 N SER A 77 -0.508 8.197 1.021 1.00 0.35 N ATOM 971 CA SER A 77 -1.011 9.057 2.083 1.00 0.39 C ATOM 972 C SER A 77 -2.321 8.523 2.653 1.00 0.38 C ATOM 973 O SER A 77 -3.308 8.377 1.930 1.00 0.37 O ATOM 974 CB SER A 77 -1.187 10.491 1.571 1.00 0.43 C ATOM 975 OG SER A 77 -1.886 10.521 0.336 1.00 1.26 O ATOM 0 H SER A 77 -1.021 8.264 0.142 1.00 0.35 H new ATOM 0 HA SER A 77 -0.277 9.063 2.889 1.00 0.39 H new ATOM 0 HB2 SER A 77 -1.730 11.079 2.312 1.00 0.43 H new ATOM 0 HB3 SER A 77 -0.209 10.957 1.448 1.00 0.43 H new ATOM 0 HG SER A 77 -1.983 11.449 0.037 1.00 1.26 H new ATOM 981 N PRO A 78 -2.341 8.187 3.954 1.00 0.44 N ATOM 982 CA PRO A 78 -3.557 7.749 4.631 1.00 0.46 C ATOM 983 C PRO A 78 -4.538 8.895 4.827 1.00 0.47 C ATOM 984 O PRO A 78 -4.231 9.892 5.486 1.00 0.54 O ATOM 985 CB PRO A 78 -3.066 7.225 5.991 1.00 0.56 C ATOM 986 CG PRO A 78 -1.576 7.167 5.891 1.00 0.61 C ATOM 987 CD PRO A 78 -1.186 8.190 4.863 1.00 0.56 C ATOM 0 HA PRO A 78 -4.093 6.997 4.052 1.00 0.46 H new ATOM 0 HB2 PRO A 78 -3.378 7.885 6.800 1.00 0.56 H new ATOM 0 HB3 PRO A 78 -3.482 6.240 6.204 1.00 0.56 H new ATOM 0 HG2 PRO A 78 -1.112 7.385 6.853 1.00 0.61 H new ATOM 0 HG3 PRO A 78 -1.244 6.172 5.596 1.00 0.61 H new ATOM 0 HD2 PRO A 78 -1.024 9.171 5.309 1.00 0.56 H new ATOM 0 HD3 PRO A 78 -0.265 7.917 4.349 1.00 0.56 H new ATOM 995 N LEU A 79 -5.715 8.745 4.249 1.00 0.44 N ATOM 996 CA LEU A 79 -6.746 9.757 4.334 1.00 0.49 C ATOM 997 C LEU A 79 -7.616 9.489 5.557 1.00 0.57 C ATOM 998 O LEU A 79 -8.639 8.809 5.466 1.00 0.60 O ATOM 999 CB LEU A 79 -7.592 9.717 3.057 1.00 0.46 C ATOM 1000 CG LEU A 79 -6.788 9.544 1.762 1.00 0.38 C ATOM 1001 CD1 LEU A 79 -7.701 9.278 0.579 1.00 0.77 C ATOM 1002 CD2 LEU A 79 -5.925 10.764 1.498 1.00 0.86 C ATOM 0 H LEU A 79 -5.981 7.921 3.710 1.00 0.44 H new ATOM 0 HA LEU A 79 -6.296 10.745 4.433 1.00 0.49 H new ATOM 0 HB2 LEU A 79 -8.308 8.899 3.137 1.00 0.46 H new ATOM 0 HB3 LEU A 79 -8.169 10.639 2.990 1.00 0.46 H new ATOM 0 HG LEU A 79 -6.138 8.678 1.889 1.00 0.38 H new ATOM 0 HD11 LEU A 79 -7.102 9.160 -0.324 1.00 0.77 H new ATOM 0 HD12 LEU A 79 -8.272 8.367 0.757 1.00 0.77 H new ATOM 0 HD13 LEU A 79 -8.386 10.116 0.453 1.00 0.77 H new ATOM 0 HD21 LEU A 79 -5.364 10.620 0.575 1.00 0.86 H new ATOM 0 HD22 LEU A 79 -6.560 11.645 1.403 1.00 0.86 H new ATOM 0 HD23 LEU A 79 -5.231 10.905 2.327 1.00 0.86 H new ATOM 1143 N ALA A 91 -3.883 11.897 -5.823 1.00 0.54 N ATOM 1144 CA ALA A 91 -3.219 10.796 -6.498 1.00 0.45 C ATOM 1145 C ALA A 91 -4.178 9.622 -6.656 1.00 0.39 C ATOM 1146 O ALA A 91 -5.397 9.802 -6.614 1.00 0.47 O ATOM 1147 CB ALA A 91 -1.967 10.383 -5.737 1.00 0.45 C ATOM 0 HA ALA A 91 -2.914 11.123 -7.492 1.00 0.45 H new ATOM 0 HB1 ALA A 91 -1.481 9.557 -6.256 1.00 0.45 H new ATOM 0 HB2 ALA A 91 -1.281 11.228 -5.679 1.00 0.45 H new ATOM 0 HB3 ALA A 91 -2.241 10.068 -4.730 1.00 0.45 H new ATOM 1153 N GLN A 92 -3.639 8.431 -6.832 1.00 0.29 N ATOM 1154 CA GLN A 92 -4.454 7.256 -7.061 1.00 0.26 C ATOM 1155 C GLN A 92 -4.966 6.697 -5.734 1.00 0.22 C ATOM 1156 O GLN A 92 -4.197 6.426 -4.812 1.00 0.27 O ATOM 1157 CB GLN A 92 -3.644 6.243 -7.878 1.00 0.25 C ATOM 1158 CG GLN A 92 -3.580 4.834 -7.325 1.00 0.24 C ATOM 1159 CD GLN A 92 -3.012 3.870 -8.343 1.00 0.40 C ATOM 1160 OE1 GLN A 92 -2.340 2.913 -7.992 1.00 0.57 O ATOM 1161 NE2 GLN A 92 -3.286 4.117 -9.616 1.00 0.78 N ATOM 0 H GLN A 92 -2.635 8.252 -6.820 1.00 0.29 H new ATOM 0 HA GLN A 92 -5.342 7.509 -7.640 1.00 0.26 H new ATOM 0 HB2 GLN A 92 -4.066 6.198 -8.882 1.00 0.25 H new ATOM 0 HB3 GLN A 92 -2.626 6.619 -7.976 1.00 0.25 H new ATOM 0 HG2 GLN A 92 -2.964 4.821 -6.426 1.00 0.24 H new ATOM 0 HG3 GLN A 92 -4.579 4.510 -7.032 1.00 0.24 H new ATOM 0 HE21 GLN A 92 -3.851 4.928 -9.868 1.00 0.78 H new ATOM 0 HE22 GLN A 92 -2.931 3.496 -10.344 1.00 0.78 H new ATOM 1170 N THR A 93 -6.275 6.559 -5.633 1.00 0.18 N ATOM 1171 CA THR A 93 -6.901 6.236 -4.372 1.00 0.17 C ATOM 1172 C THR A 93 -7.230 4.751 -4.280 1.00 0.17 C ATOM 1173 O THR A 93 -7.886 4.181 -5.154 1.00 0.21 O ATOM 1174 CB THR A 93 -8.182 7.063 -4.177 1.00 0.22 C ATOM 1175 OG1 THR A 93 -8.047 8.322 -4.853 1.00 0.39 O ATOM 1176 CG2 THR A 93 -8.431 7.317 -2.701 1.00 0.29 C ATOM 0 H THR A 93 -6.923 6.667 -6.413 1.00 0.18 H new ATOM 0 HA THR A 93 -6.191 6.481 -3.582 1.00 0.17 H new ATOM 0 HB THR A 93 -9.023 6.505 -4.589 1.00 0.22 H new ATOM 0 HG1 THR A 93 -8.864 8.849 -4.730 1.00 0.39 H new ATOM 0 HG21 THR A 93 -9.342 7.904 -2.581 1.00 0.29 H new ATOM 0 HG22 THR A 93 -8.542 6.365 -2.182 1.00 0.29 H new ATOM 0 HG23 THR A 93 -7.588 7.865 -2.279 1.00 0.29 H new ATOM 1184 N VAL A 94 -6.758 4.136 -3.214 1.00 0.16 N ATOM 1185 CA VAL A 94 -6.987 2.722 -2.963 1.00 0.16 C ATOM 1186 C VAL A 94 -7.411 2.493 -1.514 1.00 0.19 C ATOM 1187 O VAL A 94 -7.288 3.376 -0.665 1.00 0.22 O ATOM 1188 CB VAL A 94 -5.728 1.876 -3.256 1.00 0.15 C ATOM 1189 CG1 VAL A 94 -5.508 1.710 -4.752 1.00 0.14 C ATOM 1190 CG2 VAL A 94 -4.505 2.500 -2.612 1.00 0.18 C ATOM 0 H VAL A 94 -6.204 4.601 -2.495 1.00 0.16 H new ATOM 0 HA VAL A 94 -7.784 2.407 -3.636 1.00 0.16 H new ATOM 0 HB VAL A 94 -5.886 0.887 -2.826 1.00 0.15 H new ATOM 0 HG11 VAL A 94 -4.614 1.110 -4.924 1.00 0.14 H new ATOM 0 HG12 VAL A 94 -6.371 1.211 -5.193 1.00 0.14 H new ATOM 0 HG13 VAL A 94 -5.381 2.690 -5.212 1.00 0.14 H new ATOM 0 HG21 VAL A 94 -3.628 1.890 -2.829 1.00 0.18 H new ATOM 0 HG22 VAL A 94 -4.356 3.504 -3.010 1.00 0.18 H new ATOM 0 HG23 VAL A 94 -4.650 2.555 -1.533 1.00 0.18 H new ATOM 1200 N CYS A 95 -7.921 1.307 -1.249 1.00 0.20 N ATOM 1201 CA CYS A 95 -8.293 0.911 0.098 1.00 0.24 C ATOM 1202 C CYS A 95 -7.362 -0.200 0.549 1.00 0.20 C ATOM 1203 O CYS A 95 -7.285 -1.245 -0.096 1.00 0.20 O ATOM 1204 CB CYS A 95 -9.751 0.443 0.143 1.00 0.29 C ATOM 1205 SG CYS A 95 -10.359 0.062 1.817 1.00 0.71 S ATOM 0 H CYS A 95 -8.089 0.592 -1.957 1.00 0.20 H new ATOM 0 HA CYS A 95 -8.201 1.765 0.769 1.00 0.24 H new ATOM 0 HB2 CYS A 95 -10.383 1.216 -0.294 1.00 0.29 H new ATOM 0 HB3 CYS A 95 -9.856 -0.445 -0.481 1.00 0.29 H new ATOM 0 HG CYS A 95 -11.599 -0.322 1.751 1.00 0.71 H new ATOM 1210 N CYS A 96 -6.649 0.030 1.638 1.00 0.24 N ATOM 1211 CA CYS A 96 -5.567 -0.857 2.041 1.00 0.21 C ATOM 1212 C CYS A 96 -5.781 -1.367 3.456 1.00 0.22 C ATOM 1213 O CYS A 96 -6.434 -0.714 4.271 1.00 0.33 O ATOM 1214 CB CYS A 96 -4.243 -0.108 1.929 1.00 0.27 C ATOM 1215 SG CYS A 96 -4.067 0.809 0.365 1.00 0.61 S ATOM 0 H CYS A 96 -6.799 0.824 2.261 1.00 0.24 H new ATOM 0 HA CYS A 96 -5.549 -1.725 1.381 1.00 0.21 H new ATOM 0 HB2 CYS A 96 -4.155 0.589 2.763 1.00 0.27 H new ATOM 0 HB3 CYS A 96 -3.422 -0.819 2.020 1.00 0.27 H new ATOM 1220 N THR A 97 -5.224 -2.539 3.741 1.00 0.20 N ATOM 1221 CA THR A 97 -5.486 -3.215 5.003 1.00 0.24 C ATOM 1222 C THR A 97 -4.585 -2.692 6.121 1.00 0.25 C ATOM 1223 O THR A 97 -4.891 -2.873 7.297 1.00 0.32 O ATOM 1224 CB THR A 97 -5.319 -4.749 4.870 1.00 0.29 C ATOM 1225 OG1 THR A 97 -5.748 -5.399 6.073 1.00 0.38 O ATOM 1226 CG2 THR A 97 -3.871 -5.129 4.583 1.00 0.28 C ATOM 0 H THR A 97 -4.590 -3.038 3.116 1.00 0.20 H new ATOM 0 HA THR A 97 -6.522 -2.998 5.264 1.00 0.24 H new ATOM 0 HB THR A 97 -5.936 -5.076 4.033 1.00 0.29 H new ATOM 0 HG1 THR A 97 -5.744 -4.755 6.812 1.00 0.38 H new ATOM 0 HG21 THR A 97 -3.790 -6.212 4.496 1.00 0.28 H new ATOM 0 HG22 THR A 97 -3.551 -4.665 3.650 1.00 0.28 H new ATOM 0 HG23 THR A 97 -3.235 -4.782 5.398 1.00 0.28 H new ATOM 1234 N ASN A 98 -3.484 -2.045 5.745 1.00 0.22 N ATOM 1235 CA ASN A 98 -2.527 -1.490 6.708 1.00 0.24 C ATOM 1236 C ASN A 98 -1.564 -0.550 6.014 1.00 0.21 C ATOM 1237 O ASN A 98 -1.504 -0.512 4.786 1.00 0.23 O ATOM 1238 CB ASN A 98 -1.711 -2.580 7.413 1.00 0.28 C ATOM 1239 CG ASN A 98 -2.316 -3.035 8.724 1.00 0.41 C ATOM 1240 OD1 ASN A 98 -3.025 -2.286 9.397 1.00 0.78 O ATOM 1241 ND2 ASN A 98 -2.008 -4.258 9.107 1.00 0.63 N ATOM 0 H ASN A 98 -3.228 -1.890 4.770 1.00 0.22 H new ATOM 0 HA ASN A 98 -3.115 -0.956 7.455 1.00 0.24 H new ATOM 0 HB2 ASN A 98 -1.616 -3.439 6.748 1.00 0.28 H new ATOM 0 HB3 ASN A 98 -0.704 -2.207 7.597 1.00 0.28 H new ATOM 0 HD21 ASN A 98 -2.361 -4.619 9.993 1.00 0.63 H new ATOM 0 HD22 ASN A 98 -1.417 -4.844 8.517 1.00 0.63 H new ATOM 1248 N THR A 99 -0.800 0.184 6.808 1.00 0.23 N ATOM 1249 CA THR A 99 0.190 1.109 6.279 1.00 0.23 C ATOM 1250 C THR A 99 1.408 1.170 7.199 1.00 0.22 C ATOM 1251 O THR A 99 1.283 1.078 8.425 1.00 0.26 O ATOM 1252 CB THR A 99 -0.395 2.526 6.082 1.00 0.31 C ATOM 1253 OG1 THR A 99 0.575 3.385 5.471 1.00 0.40 O ATOM 1254 CG2 THR A 99 -0.856 3.131 7.402 1.00 0.42 C ATOM 0 H THR A 99 -0.847 0.156 7.827 1.00 0.23 H new ATOM 0 HA THR A 99 0.495 0.735 5.302 1.00 0.23 H new ATOM 0 HB THR A 99 -1.262 2.434 5.428 1.00 0.31 H new ATOM 0 HG1 THR A 99 0.191 4.279 5.350 1.00 0.40 H new ATOM 0 HG21 THR A 99 -1.261 4.127 7.224 1.00 0.42 H new ATOM 0 HG22 THR A 99 -1.627 2.499 7.842 1.00 0.42 H new ATOM 0 HG23 THR A 99 -0.010 3.200 8.086 1.00 0.42 H new ATOM 1262 N TYR A 100 2.582 1.300 6.602 1.00 0.24 N ATOM 1263 CA TYR A 100 3.823 1.346 7.361 1.00 0.29 C ATOM 1264 C TYR A 100 4.711 2.467 6.835 1.00 0.26 C ATOM 1265 O TYR A 100 4.520 2.943 5.712 1.00 0.25 O ATOM 1266 CB TYR A 100 4.573 0.006 7.271 1.00 0.41 C ATOM 1267 CG TYR A 100 3.715 -1.206 7.566 1.00 0.32 C ATOM 1268 CD1 TYR A 100 3.554 -1.674 8.865 1.00 0.71 C ATOM 1269 CD2 TYR A 100 3.066 -1.886 6.542 1.00 0.58 C ATOM 1270 CE1 TYR A 100 2.768 -2.779 9.134 1.00 0.77 C ATOM 1271 CE2 TYR A 100 2.280 -2.990 6.803 1.00 0.61 C ATOM 1272 CZ TYR A 100 2.134 -3.433 8.098 1.00 0.47 C ATOM 1273 OH TYR A 100 1.350 -4.533 8.358 1.00 0.62 O ATOM 0 H TYR A 100 2.702 1.376 5.592 1.00 0.24 H new ATOM 0 HA TYR A 100 3.577 1.535 8.406 1.00 0.29 H new ATOM 0 HB2 TYR A 100 4.994 -0.096 6.271 1.00 0.41 H new ATOM 0 HB3 TYR A 100 5.410 0.023 7.969 1.00 0.41 H new ATOM 0 HD1 TYR A 100 4.051 -1.166 9.678 1.00 0.71 H new ATOM 0 HD2 TYR A 100 3.179 -1.544 5.524 1.00 0.58 H new ATOM 0 HE1 TYR A 100 2.651 -3.128 10.149 1.00 0.77 H new ATOM 0 HE2 TYR A 100 1.782 -3.504 5.995 1.00 0.61 H new ATOM 0 HH TYR A 100 0.976 -4.874 7.519 1.00 0.62 H new ATOM 1283 N GLN A 101 5.668 2.898 7.656 1.00 0.28 N ATOM 1284 CA GLN A 101 6.631 3.925 7.257 1.00 0.28 C ATOM 1285 C GLN A 101 5.946 5.242 6.915 1.00 0.30 C ATOM 1286 O GLN A 101 6.469 6.038 6.135 1.00 0.34 O ATOM 1287 CB GLN A 101 7.456 3.439 6.068 1.00 0.25 C ATOM 1288 CG GLN A 101 8.564 2.486 6.453 1.00 0.27 C ATOM 1289 CD GLN A 101 9.704 3.184 7.163 1.00 0.31 C ATOM 1290 OE1 GLN A 101 10.386 2.593 8.001 1.00 0.80 O ATOM 1291 NE2 GLN A 101 9.911 4.453 6.840 1.00 0.67 N ATOM 0 H GLN A 101 5.798 2.550 8.606 1.00 0.28 H new ATOM 0 HA GLN A 101 7.290 4.106 8.106 1.00 0.28 H new ATOM 0 HB2 GLN A 101 6.795 2.946 5.354 1.00 0.25 H new ATOM 0 HB3 GLN A 101 7.889 4.301 5.560 1.00 0.25 H new ATOM 0 HG2 GLN A 101 8.161 1.706 7.099 1.00 0.27 H new ATOM 0 HG3 GLN A 101 8.944 1.994 5.558 1.00 0.27 H new ATOM 0 HE21 GLN A 101 9.322 4.904 6.140 1.00 0.67 H new ATOM 0 HE22 GLN A 101 10.659 4.979 7.292 1.00 0.67 H new ATOM 1300 N HIS A 102 4.765 5.446 7.492 1.00 0.35 N ATOM 1301 CA HIS A 102 3.986 6.671 7.308 1.00 0.40 C ATOM 1302 C HIS A 102 3.619 6.910 5.846 1.00 0.34 C ATOM 1303 O HIS A 102 3.196 8.009 5.480 1.00 0.38 O ATOM 1304 CB HIS A 102 4.728 7.885 7.879 1.00 0.49 C ATOM 1305 CG HIS A 102 4.795 7.886 9.375 1.00 1.01 C ATOM 1306 ND1 HIS A 102 3.914 8.587 10.168 1.00 1.49 N ATOM 1307 CD2 HIS A 102 5.640 7.256 10.225 1.00 1.41 C ATOM 1308 CE1 HIS A 102 4.213 8.390 11.437 1.00 2.12 C ATOM 1309 NE2 HIS A 102 5.256 7.585 11.501 1.00 2.09 N ATOM 0 H HIS A 102 4.317 4.764 8.104 1.00 0.35 H new ATOM 0 HA HIS A 102 3.055 6.537 7.859 1.00 0.40 H new ATOM 0 HB2 HIS A 102 5.741 7.906 7.476 1.00 0.49 H new ATOM 0 HB3 HIS A 102 4.233 8.796 7.543 1.00 0.49 H new ATOM 0 HD2 HIS A 102 6.464 6.614 9.950 1.00 1.41 H new ATOM 0 HE1 HIS A 102 3.692 8.816 12.282 1.00 2.12 H new ATOM 0 HE2 HIS A 102 5.704 7.260 12.358 1.00 2.09 H new ATOM 1318 N GLY A 103 3.781 5.891 5.012 1.00 0.28 N ATOM 1319 CA GLY A 103 3.342 5.999 3.643 1.00 0.25 C ATOM 1320 C GLY A 103 4.225 5.255 2.669 1.00 0.22 C ATOM 1321 O GLY A 103 3.737 4.780 1.646 1.00 0.22 O ATOM 0 H GLY A 103 4.207 4.998 5.261 1.00 0.28 H new ATOM 0 HA2 GLY A 103 2.324 5.617 3.564 1.00 0.25 H new ATOM 0 HA3 GLY A 103 3.310 7.052 3.362 1.00 0.25 H new ATOM 1325 N LEU A 104 5.520 5.155 2.980 1.00 0.22 N ATOM 1326 CA LEU A 104 6.495 4.551 2.064 1.00 0.22 C ATOM 1327 C LEU A 104 6.019 3.203 1.538 1.00 0.19 C ATOM 1328 O LEU A 104 6.206 2.890 0.364 1.00 0.21 O ATOM 1329 CB LEU A 104 7.854 4.376 2.743 1.00 0.26 C ATOM 1330 CG LEU A 104 8.426 5.618 3.429 1.00 0.31 C ATOM 1331 CD1 LEU A 104 9.892 5.410 3.757 1.00 0.36 C ATOM 1332 CD2 LEU A 104 8.240 6.852 2.575 1.00 0.34 C ATOM 0 H LEU A 104 5.919 5.484 3.859 1.00 0.22 H new ATOM 0 HA LEU A 104 6.598 5.236 1.222 1.00 0.22 H new ATOM 0 HB2 LEU A 104 7.767 3.583 3.485 1.00 0.26 H new ATOM 0 HB3 LEU A 104 8.570 4.036 1.995 1.00 0.26 H new ATOM 0 HG LEU A 104 7.878 5.773 4.358 1.00 0.31 H new ATOM 0 HD11 LEU A 104 10.286 6.302 4.245 1.00 0.36 H new ATOM 0 HD12 LEU A 104 9.998 4.555 4.424 1.00 0.36 H new ATOM 0 HD13 LEU A 104 10.448 5.224 2.838 1.00 0.36 H new ATOM 0 HD21 LEU A 104 8.657 7.717 3.090 1.00 0.34 H new ATOM 0 HD22 LEU A 104 8.752 6.716 1.622 1.00 0.34 H new ATOM 0 HD23 LEU A 104 7.177 7.014 2.396 1.00 0.34 H new ATOM 1344 N VAL A 105 5.418 2.411 2.410 1.00 0.19 N ATOM 1345 CA VAL A 105 4.812 1.149 2.013 1.00 0.19 C ATOM 1346 C VAL A 105 3.403 1.033 2.568 1.00 0.20 C ATOM 1347 O VAL A 105 3.138 1.356 3.728 1.00 0.41 O ATOM 1348 CB VAL A 105 5.641 -0.058 2.477 1.00 0.26 C ATOM 1349 CG1 VAL A 105 6.856 -0.241 1.586 1.00 0.86 C ATOM 1350 CG2 VAL A 105 6.065 0.118 3.921 1.00 0.69 C ATOM 0 H VAL A 105 5.336 2.621 3.405 1.00 0.19 H new ATOM 0 HA VAL A 105 4.779 1.143 0.924 1.00 0.19 H new ATOM 0 HB VAL A 105 5.022 -0.952 2.404 1.00 0.26 H new ATOM 0 HG11 VAL A 105 7.432 -1.100 1.929 1.00 0.86 H new ATOM 0 HG12 VAL A 105 6.532 -0.408 0.559 1.00 0.86 H new ATOM 0 HG13 VAL A 105 7.477 0.653 1.630 1.00 0.86 H new ATOM 0 HG21 VAL A 105 6.652 -0.745 4.236 1.00 0.69 H new ATOM 0 HG22 VAL A 105 6.668 1.021 4.016 1.00 0.69 H new ATOM 0 HG23 VAL A 105 5.180 0.205 4.552 1.00 0.69 H new ATOM 1360 N ASN A 106 2.510 0.577 1.726 1.00 0.22 N ATOM 1361 CA ASN A 106 1.112 0.427 2.071 1.00 0.24 C ATOM 1362 C ASN A 106 0.680 -0.953 1.611 1.00 0.23 C ATOM 1363 O ASN A 106 1.133 -1.398 0.571 1.00 0.29 O ATOM 1364 CB ASN A 106 0.316 1.519 1.359 1.00 0.37 C ATOM 1365 CG ASN A 106 -0.939 1.925 2.088 1.00 0.51 C ATOM 1366 OD1 ASN A 106 -1.045 1.788 3.299 1.00 0.91 O ATOM 1367 ND2 ASN A 106 -1.886 2.467 1.353 1.00 0.88 N ATOM 0 H ASN A 106 2.732 0.296 0.771 1.00 0.22 H new ATOM 0 HA ASN A 106 0.942 0.524 3.143 1.00 0.24 H new ATOM 0 HB2 ASN A 106 0.951 2.395 1.232 1.00 0.37 H new ATOM 0 HB3 ASN A 106 0.050 1.171 0.361 1.00 0.37 H new ATOM 0 HD21 ASN A 106 -2.748 2.791 1.791 1.00 0.88 H new ATOM 0 HD22 ASN A 106 -1.758 2.563 0.346 1.00 0.88 H new ATOM 1374 N VAL A 107 -0.158 -1.647 2.362 1.00 0.20 N ATOM 1375 CA VAL A 107 -0.429 -3.051 2.043 1.00 0.21 C ATOM 1376 C VAL A 107 -1.903 -3.360 1.864 1.00 0.20 C ATOM 1377 O VAL A 107 -2.767 -2.736 2.481 1.00 0.21 O ATOM 1378 CB VAL A 107 0.139 -4.007 3.107 1.00 0.26 C ATOM 1379 CG1 VAL A 107 1.661 -4.011 3.079 1.00 0.30 C ATOM 1380 CG2 VAL A 107 -0.365 -3.640 4.489 1.00 0.27 C ATOM 0 H VAL A 107 -0.653 -1.281 3.175 1.00 0.20 H new ATOM 0 HA VAL A 107 0.075 -3.212 1.090 1.00 0.21 H new ATOM 0 HB VAL A 107 -0.210 -5.012 2.871 1.00 0.26 H new ATOM 0 HG11 VAL A 107 2.037 -4.694 3.840 1.00 0.30 H new ATOM 0 HG12 VAL A 107 2.006 -4.336 2.097 1.00 0.30 H new ATOM 0 HG13 VAL A 107 2.031 -3.006 3.279 1.00 0.30 H new ATOM 0 HG21 VAL A 107 0.051 -4.330 5.223 1.00 0.27 H new ATOM 0 HG22 VAL A 107 -0.055 -2.623 4.731 1.00 0.27 H new ATOM 0 HG23 VAL A 107 -1.453 -3.702 4.508 1.00 0.27 H new ATOM 1390 N GLY A 108 -2.165 -4.354 1.017 1.00 0.20 N ATOM 1391 CA GLY A 108 -3.515 -4.820 0.784 1.00 0.20 C ATOM 1392 C GLY A 108 -4.376 -3.750 0.166 1.00 0.15 C ATOM 1393 O GLY A 108 -5.465 -3.467 0.652 1.00 0.16 O ATOM 0 H GLY A 108 -1.451 -4.849 0.482 1.00 0.20 H new ATOM 0 HA2 GLY A 108 -3.491 -5.691 0.129 1.00 0.20 H new ATOM 0 HA3 GLY A 108 -3.956 -5.142 1.727 1.00 0.20 H new ATOM 1397 N CYS A 109 -3.893 -3.163 -0.915 1.00 0.13 N ATOM 1398 CA CYS A 109 -4.571 -2.031 -1.512 1.00 0.13 C ATOM 1399 C CYS A 109 -5.456 -2.455 -2.670 1.00 0.13 C ATOM 1400 O CYS A 109 -5.037 -3.209 -3.542 1.00 0.13 O ATOM 1401 CB CYS A 109 -3.556 -0.997 -1.995 1.00 0.16 C ATOM 1402 SG CYS A 109 -2.627 -0.193 -0.655 1.00 0.43 S ATOM 0 H CYS A 109 -3.039 -3.451 -1.393 1.00 0.13 H new ATOM 0 HA CYS A 109 -5.205 -1.588 -0.743 1.00 0.13 H new ATOM 0 HB2 CYS A 109 -2.852 -1.482 -2.671 1.00 0.16 H new ATOM 0 HB3 CYS A 109 -4.077 -0.233 -2.572 1.00 0.16 H new ATOM 1407 N THR A 110 -6.689 -1.982 -2.647 1.00 0.16 N ATOM 1408 CA THR A 110 -7.633 -2.206 -3.726 1.00 0.19 C ATOM 1409 C THR A 110 -8.144 -0.869 -4.259 1.00 0.20 C ATOM 1410 O THR A 110 -8.592 -0.027 -3.483 1.00 0.21 O ATOM 1411 CB THR A 110 -8.823 -3.056 -3.239 1.00 0.24 C ATOM 1412 OG1 THR A 110 -9.278 -2.574 -1.966 1.00 0.25 O ATOM 1413 CG2 THR A 110 -8.438 -4.520 -3.119 1.00 0.30 C ATOM 0 H THR A 110 -7.065 -1.430 -1.876 1.00 0.16 H new ATOM 0 HA THR A 110 -7.121 -2.743 -4.524 1.00 0.19 H new ATOM 0 HB THR A 110 -9.624 -2.969 -3.974 1.00 0.24 H new ATOM 0 HG1 THR A 110 -10.035 -3.117 -1.662 1.00 0.25 H new ATOM 0 HG21 THR A 110 -9.297 -5.095 -2.774 1.00 0.30 H new ATOM 0 HG22 THR A 110 -8.119 -4.893 -4.092 1.00 0.30 H new ATOM 0 HG23 THR A 110 -7.621 -4.624 -2.405 1.00 0.30 H new ATOM 1421 N PRO A 111 -8.041 -0.641 -5.581 1.00 0.23 N ATOM 1422 CA PRO A 111 -8.508 0.602 -6.214 1.00 0.25 C ATOM 1423 C PRO A 111 -9.951 0.932 -5.854 1.00 0.28 C ATOM 1424 O PRO A 111 -10.872 0.181 -6.180 1.00 0.34 O ATOM 1425 CB PRO A 111 -8.381 0.313 -7.709 1.00 0.28 C ATOM 1426 CG PRO A 111 -7.326 -0.736 -7.805 1.00 0.30 C ATOM 1427 CD PRO A 111 -7.451 -1.571 -6.561 1.00 0.32 C ATOM 0 HA PRO A 111 -7.930 1.466 -5.885 1.00 0.25 H new ATOM 0 HB2 PRO A 111 -9.325 -0.036 -8.126 1.00 0.28 H new ATOM 0 HB3 PRO A 111 -8.100 1.209 -8.263 1.00 0.28 H new ATOM 0 HG2 PRO A 111 -7.463 -1.345 -8.698 1.00 0.30 H new ATOM 0 HG3 PRO A 111 -6.335 -0.287 -7.874 1.00 0.30 H new ATOM 0 HD2 PRO A 111 -8.088 -2.440 -6.723 1.00 0.32 H new ATOM 0 HD3 PRO A 111 -6.482 -1.943 -6.228 1.00 0.32 H new ATOM 1435 N ILE A 112 -10.135 2.056 -5.173 1.00 0.29 N ATOM 1436 CA ILE A 112 -11.458 2.476 -4.740 1.00 0.36 C ATOM 1437 C ILE A 112 -11.966 3.619 -5.607 1.00 0.52 C ATOM 1438 O ILE A 112 -11.303 4.647 -5.761 1.00 0.57 O ATOM 1439 CB ILE A 112 -11.475 2.899 -3.250 1.00 0.35 C ATOM 1440 CG1 ILE A 112 -12.852 3.440 -2.862 1.00 0.49 C ATOM 1441 CG2 ILE A 112 -10.403 3.933 -2.958 1.00 0.37 C ATOM 1442 CD1 ILE A 112 -12.952 3.882 -1.418 1.00 0.59 C ATOM 0 H ILE A 112 -9.383 2.692 -4.909 1.00 0.29 H new ATOM 0 HA ILE A 112 -12.119 1.616 -4.850 1.00 0.36 H new ATOM 0 HB ILE A 112 -11.262 2.014 -2.651 1.00 0.35 H new ATOM 0 HG12 ILE A 112 -13.095 4.284 -3.508 1.00 0.49 H new ATOM 0 HG13 ILE A 112 -13.600 2.670 -3.049 1.00 0.49 H new ATOM 0 HG21 ILE A 112 -10.441 4.209 -1.904 1.00 0.37 H new ATOM 0 HG22 ILE A 112 -9.423 3.516 -3.189 1.00 0.37 H new ATOM 0 HG23 ILE A 112 -10.574 4.818 -3.571 1.00 0.37 H new ATOM 0 HD11 ILE A 112 -13.958 4.253 -1.220 1.00 0.59 H new ATOM 0 HD12 ILE A 112 -12.742 3.036 -0.763 1.00 0.59 H new ATOM 0 HD13 ILE A 112 -12.229 4.676 -1.229 1.00 0.59 H new