USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 259 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 46 CYS SG : rot -154:sc= -3.85! USER MOD Set 1.2: A 49 CYS SG : rot -30:sc= 0.349! USER MOD Set 1.3: A 62 HIS : no HD1:sc= -0.671 K(o=-6.7,f=-20!) USER MOD Set 1.4: A 66 HIS : no HE2:sc= -2.49 K(o=-6.7,f=-19!) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.012 X(o=-0.012,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 165:sc= -0.122 (180deg=-0.32) USER MOD Single : A 37 SER OG : rot 83:sc= 1.14 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=-0.001) USER MOD Single : A 48 GLN : amide:sc= 0.197 X(o=0.2,f=-0.024) USER MOD Single : A 52 SER OG : rot 30:sc= 0.0705 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.0439 X(o=-0.044,f=-0.26) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 434 N VAL A 30 -13.333 3.894 -9.711 1.00 45.22 N ATOM 435 CA VAL A 30 -14.346 2.819 -9.716 1.00 12.23 C ATOM 436 C VAL A 30 -13.881 1.647 -10.611 1.00 60.40 C ATOM 437 O VAL A 30 -14.167 0.480 -10.336 1.00 22.11 O ATOM 438 CB VAL A 30 -15.758 3.350 -10.179 1.00 52.41 C ATOM 439 CG1 VAL A 30 -15.749 3.817 -11.652 1.00 62.01 C ATOM 440 CG2 VAL A 30 -16.870 2.303 -9.932 1.00 51.24 C ATOM 0 HA VAL A 30 -14.454 2.458 -8.693 1.00 12.23 H new ATOM 0 HB VAL A 30 -15.981 4.223 -9.565 1.00 52.41 H new ATOM 0 HG11 VAL A 30 -16.742 4.174 -11.927 1.00 62.01 H new ATOM 0 HG12 VAL A 30 -15.027 4.624 -11.773 1.00 62.01 H new ATOM 0 HG13 VAL A 30 -15.472 2.983 -12.297 1.00 62.01 H new ATOM 0 HG21 VAL A 30 -17.828 2.704 -10.263 1.00 51.24 H new ATOM 0 HG22 VAL A 30 -16.645 1.394 -10.490 1.00 51.24 H new ATOM 0 HG23 VAL A 30 -16.922 2.072 -8.868 1.00 51.24 H new ATOM 450 N LEU A 31 -13.122 1.998 -11.662 1.00 30.11 N ATOM 451 CA LEU A 31 -12.517 1.040 -12.597 1.00 12.44 C ATOM 452 C LEU A 31 -11.347 0.304 -11.923 1.00 34.40 C ATOM 453 O LEU A 31 -11.155 -0.906 -12.115 1.00 43.24 O ATOM 454 CB LEU A 31 -12.024 1.788 -13.869 1.00 45.44 C ATOM 455 CG LEU A 31 -13.101 2.622 -14.634 1.00 11.25 C ATOM 456 CD1 LEU A 31 -12.474 3.425 -15.796 1.00 75.41 C ATOM 457 CD2 LEU A 31 -14.258 1.715 -15.130 1.00 14.12 C ATOM 0 H LEU A 31 -12.909 2.970 -11.888 1.00 30.11 H new ATOM 0 HA LEU A 31 -13.267 0.303 -12.887 1.00 12.44 H new ATOM 0 HB2 LEU A 31 -11.212 2.456 -13.582 1.00 45.44 H new ATOM 0 HB3 LEU A 31 -11.604 1.055 -14.558 1.00 45.44 H new ATOM 0 HG LEU A 31 -13.522 3.343 -13.933 1.00 11.25 H new ATOM 0 HD11 LEU A 31 -13.251 3.994 -16.306 1.00 75.41 H new ATOM 0 HD12 LEU A 31 -11.723 4.110 -15.402 1.00 75.41 H new ATOM 0 HD13 LEU A 31 -12.004 2.739 -16.501 1.00 75.41 H new ATOM 0 HD21 LEU A 31 -14.994 2.321 -15.659 1.00 14.12 H new ATOM 0 HD22 LEU A 31 -13.862 0.955 -15.803 1.00 14.12 H new ATOM 0 HD23 LEU A 31 -14.733 1.231 -14.276 1.00 14.12 H new ATOM 469 N MET A 32 -10.569 1.070 -11.140 1.00 51.34 N ATOM 470 CA MET A 32 -9.375 0.568 -10.435 1.00 51.21 C ATOM 471 C MET A 32 -9.755 -0.465 -9.360 1.00 10.34 C ATOM 472 O MET A 32 -9.193 -1.561 -9.312 1.00 34.12 O ATOM 473 CB MET A 32 -8.586 1.747 -9.798 1.00 42.11 C ATOM 474 CG MET A 32 -7.295 1.344 -9.070 1.00 51.22 C ATOM 475 SD MET A 32 -6.468 2.753 -8.291 1.00 23.11 S ATOM 476 CE MET A 32 -5.020 1.971 -7.575 1.00 23.12 C ATOM 0 H MET A 32 -10.751 2.060 -10.977 1.00 51.34 H new ATOM 0 HA MET A 32 -8.737 0.072 -11.167 1.00 51.21 H new ATOM 0 HB2 MET A 32 -8.336 2.463 -10.581 1.00 42.11 H new ATOM 0 HB3 MET A 32 -9.238 2.262 -9.092 1.00 42.11 H new ATOM 0 HG2 MET A 32 -7.528 0.598 -8.310 1.00 51.22 H new ATOM 0 HG3 MET A 32 -6.614 0.874 -9.779 1.00 51.22 H new ATOM 0 HE1 MET A 32 -4.417 2.721 -7.063 1.00 23.12 H new ATOM 0 HE2 MET A 32 -5.333 1.208 -6.862 1.00 23.12 H new ATOM 0 HE3 MET A 32 -4.428 1.508 -8.365 1.00 23.12 H new ATOM 486 N VAL A 33 -10.727 -0.093 -8.514 1.00 75.51 N ATOM 487 CA VAL A 33 -11.199 -0.935 -7.399 1.00 41.23 C ATOM 488 C VAL A 33 -11.965 -2.165 -7.927 1.00 43.13 C ATOM 489 O VAL A 33 -11.973 -3.211 -7.282 1.00 33.21 O ATOM 490 CB VAL A 33 -12.080 -0.126 -6.374 1.00 2.22 C ATOM 491 CG1 VAL A 33 -13.409 0.358 -6.998 1.00 3.51 C ATOM 492 CG2 VAL A 33 -12.328 -0.931 -5.073 1.00 63.42 C ATOM 0 H VAL A 33 -11.211 0.802 -8.582 1.00 75.51 H new ATOM 0 HA VAL A 33 -10.316 -1.280 -6.862 1.00 41.23 H new ATOM 0 HB VAL A 33 -11.510 0.765 -6.108 1.00 2.22 H new ATOM 0 HG11 VAL A 33 -13.981 0.910 -6.253 1.00 3.51 H new ATOM 0 HG12 VAL A 33 -13.197 1.008 -7.847 1.00 3.51 H new ATOM 0 HG13 VAL A 33 -13.987 -0.502 -7.335 1.00 3.51 H new ATOM 0 HG21 VAL A 33 -12.939 -0.340 -4.391 1.00 63.42 H new ATOM 0 HG22 VAL A 33 -12.846 -1.860 -5.313 1.00 63.42 H new ATOM 0 HG23 VAL A 33 -11.373 -1.160 -4.599 1.00 63.42 H new ATOM 502 N HIS A 34 -12.614 -2.011 -9.097 1.00 22.41 N ATOM 503 CA HIS A 34 -13.303 -3.124 -9.781 1.00 70.25 C ATOM 504 C HIS A 34 -12.299 -4.230 -10.159 1.00 33.05 C ATOM 505 O HIS A 34 -12.515 -5.404 -9.856 1.00 74.41 O ATOM 506 CB HIS A 34 -14.045 -2.606 -11.037 1.00 63.33 C ATOM 507 CG HIS A 34 -14.880 -3.631 -11.790 1.00 12.34 C ATOM 508 ND1 HIS A 34 -16.258 -3.647 -11.749 1.00 1.20 N ATOM 509 CD2 HIS A 34 -14.525 -4.624 -12.647 1.00 61.33 C ATOM 510 CE1 HIS A 34 -16.712 -4.594 -12.546 1.00 35.31 C ATOM 511 NE2 HIS A 34 -15.681 -5.200 -13.106 1.00 70.12 N ATOM 0 H HIS A 34 -12.676 -1.121 -9.591 1.00 22.41 H new ATOM 0 HA HIS A 34 -14.038 -3.550 -9.098 1.00 70.25 H new ATOM 0 HB2 HIS A 34 -14.697 -1.786 -10.737 1.00 63.33 H new ATOM 0 HB3 HIS A 34 -13.308 -2.192 -11.725 1.00 63.33 H new ATOM 0 HD2 HIS A 34 -13.518 -4.907 -12.917 1.00 61.33 H new ATOM 0 HE1 HIS A 34 -17.752 -4.834 -12.713 1.00 35.31 H new ATOM 0 HE2 HIS A 34 -15.736 -5.971 -13.772 1.00 70.12 H new ATOM 520 N LYS A 35 -11.208 -3.826 -10.824 1.00 65.00 N ATOM 521 CA LYS A 35 -10.140 -4.746 -11.261 1.00 55.11 C ATOM 522 C LYS A 35 -9.314 -5.258 -10.063 1.00 13.00 C ATOM 523 O LYS A 35 -8.724 -6.323 -10.131 1.00 63.33 O ATOM 524 CB LYS A 35 -9.219 -4.060 -12.302 1.00 50.40 C ATOM 525 CG LYS A 35 -9.942 -3.580 -13.581 1.00 53.35 C ATOM 526 CD LYS A 35 -8.972 -2.985 -14.627 1.00 24.11 C ATOM 527 CE LYS A 35 -9.714 -2.348 -15.808 1.00 15.50 C ATOM 528 NZ LYS A 35 -10.541 -1.185 -15.386 1.00 72.52 N ATOM 0 H LYS A 35 -11.038 -2.852 -11.076 1.00 65.00 H new ATOM 0 HA LYS A 35 -10.616 -5.607 -11.731 1.00 55.11 H new ATOM 0 HB2 LYS A 35 -8.734 -3.205 -11.831 1.00 50.40 H new ATOM 0 HB3 LYS A 35 -8.430 -4.757 -12.586 1.00 50.40 H new ATOM 0 HG2 LYS A 35 -10.480 -4.417 -14.025 1.00 53.35 H new ATOM 0 HG3 LYS A 35 -10.686 -2.830 -13.313 1.00 53.35 H new ATOM 0 HD2 LYS A 35 -8.341 -2.235 -14.150 1.00 24.11 H new ATOM 0 HD3 LYS A 35 -8.312 -3.770 -14.996 1.00 24.11 H new ATOM 0 HE2 LYS A 35 -8.992 -2.026 -16.558 1.00 15.50 H new ATOM 0 HE3 LYS A 35 -10.353 -3.095 -16.280 1.00 15.50 H new ATOM 0 HZ1 LYS A 35 -10.818 -0.634 -16.223 1.00 72.52 H new ATOM 0 HZ2 LYS A 35 -11.394 -1.525 -14.897 1.00 72.52 H new ATOM 0 HZ3 LYS A 35 -9.990 -0.582 -14.742 1.00 72.52 H new ATOM 542 N ARG A 36 -9.256 -4.477 -8.981 1.00 75.53 N ATOM 543 CA ARG A 36 -8.531 -4.870 -7.754 1.00 63.34 C ATOM 544 C ARG A 36 -9.297 -6.009 -7.049 1.00 53.53 C ATOM 545 O ARG A 36 -8.719 -7.048 -6.720 1.00 73.55 O ATOM 546 CB ARG A 36 -8.371 -3.615 -6.830 1.00 54.22 C ATOM 547 CG ARG A 36 -7.376 -3.733 -5.634 1.00 33.44 C ATOM 548 CD ARG A 36 -7.867 -4.617 -4.462 1.00 30.12 C ATOM 549 NE ARG A 36 -9.237 -4.270 -4.041 1.00 53.23 N ATOM 550 CZ ARG A 36 -9.568 -3.421 -3.057 1.00 74.42 C ATOM 551 NH1 ARG A 36 -8.633 -2.790 -2.360 1.00 1.54 N ATOM 552 NH2 ARG A 36 -10.842 -3.233 -2.757 1.00 33.44 N ATOM 0 H ARG A 36 -9.703 -3.562 -8.923 1.00 75.53 H new ATOM 0 HA ARG A 36 -7.535 -5.240 -7.998 1.00 63.34 H new ATOM 0 HB2 ARG A 36 -8.055 -2.776 -7.451 1.00 54.22 H new ATOM 0 HB3 ARG A 36 -9.353 -3.363 -6.429 1.00 54.22 H new ATOM 0 HG2 ARG A 36 -6.433 -4.136 -6.003 1.00 33.44 H new ATOM 0 HG3 ARG A 36 -7.168 -2.733 -5.253 1.00 33.44 H new ATOM 0 HD2 ARG A 36 -7.835 -5.665 -4.761 1.00 30.12 H new ATOM 0 HD3 ARG A 36 -7.189 -4.506 -3.616 1.00 30.12 H new ATOM 0 HE ARG A 36 -10.003 -4.717 -4.544 1.00 53.23 H new ATOM 0 HH11 ARG A 36 -7.647 -2.948 -2.570 1.00 1.54 H new ATOM 0 HH12 ARG A 36 -8.900 -2.147 -1.614 1.00 1.54 H new ATOM 0 HH21 ARG A 36 -11.566 -3.732 -3.273 1.00 33.44 H new ATOM 0 HH22 ARG A 36 -11.100 -2.589 -2.010 1.00 33.44 H new ATOM 566 N SER A 37 -10.596 -5.771 -6.820 1.00 34.21 N ATOM 567 CA SER A 37 -11.477 -6.669 -6.044 1.00 42.33 C ATOM 568 C SER A 37 -11.933 -7.885 -6.879 1.00 41.34 C ATOM 569 O SER A 37 -12.229 -8.953 -6.324 1.00 1.50 O ATOM 570 CB SER A 37 -12.704 -5.873 -5.546 1.00 75.45 C ATOM 571 OG SER A 37 -12.304 -4.707 -4.837 1.00 1.24 O ATOM 0 H SER A 37 -11.075 -4.941 -7.170 1.00 34.21 H new ATOM 0 HA SER A 37 -10.913 -7.052 -5.194 1.00 42.33 H new ATOM 0 HB2 SER A 37 -13.327 -5.591 -6.395 1.00 75.45 H new ATOM 0 HB3 SER A 37 -13.313 -6.505 -4.899 1.00 75.45 H new ATOM 0 HG SER A 37 -12.113 -3.987 -5.473 1.00 1.24 H new ATOM 669 N PHE A 44 -5.668 -14.122 -21.299 1.00 54.12 N ATOM 670 CA PHE A 44 -5.414 -12.898 -22.076 1.00 44.32 C ATOM 671 C PHE A 44 -4.048 -12.261 -21.716 1.00 12.42 C ATOM 672 O PHE A 44 -3.778 -11.121 -22.095 1.00 34.41 O ATOM 673 CB PHE A 44 -6.573 -11.895 -21.858 1.00 3.24 C ATOM 674 CG PHE A 44 -7.918 -12.391 -22.375 1.00 62.45 C ATOM 675 CD1 PHE A 44 -8.205 -12.353 -23.737 1.00 1.44 C ATOM 676 CD2 PHE A 44 -8.886 -12.902 -21.512 1.00 45.20 C ATOM 677 CE1 PHE A 44 -9.410 -12.814 -24.221 1.00 50.43 C ATOM 678 CE2 PHE A 44 -10.096 -13.358 -21.997 1.00 20.24 C ATOM 679 CZ PHE A 44 -10.358 -13.316 -23.353 1.00 21.40 C ATOM 0 HA PHE A 44 -5.367 -13.164 -23.132 1.00 44.32 H new ATOM 0 HB2 PHE A 44 -6.660 -11.680 -20.793 1.00 3.24 H new ATOM 0 HB3 PHE A 44 -6.327 -10.956 -22.354 1.00 3.24 H new ATOM 0 HD1 PHE A 44 -7.472 -11.956 -24.424 1.00 1.44 H new ATOM 0 HD2 PHE A 44 -8.687 -12.942 -20.451 1.00 45.20 H new ATOM 0 HE1 PHE A 44 -9.613 -12.782 -25.281 1.00 50.43 H new ATOM 0 HE2 PHE A 44 -10.838 -13.748 -21.316 1.00 20.24 H new ATOM 0 HZ PHE A 44 -11.303 -13.675 -23.733 1.00 21.40 H new ATOM 689 N HIS A 45 -3.191 -12.994 -20.984 1.00 41.53 N ATOM 690 CA HIS A 45 -1.805 -12.565 -20.720 1.00 4.45 C ATOM 691 C HIS A 45 -0.885 -13.104 -21.825 1.00 34.12 C ATOM 692 O HIS A 45 -1.145 -14.172 -22.391 1.00 40.21 O ATOM 693 CB HIS A 45 -1.318 -13.051 -19.325 1.00 2.43 C ATOM 694 CG HIS A 45 -1.137 -14.549 -19.195 1.00 2.23 C ATOM 695 ND1 HIS A 45 -2.141 -15.391 -18.795 1.00 0.13 N ATOM 696 CD2 HIS A 45 -0.060 -15.345 -19.430 1.00 1.43 C ATOM 697 CE1 HIS A 45 -1.705 -16.632 -18.786 1.00 44.13 C ATOM 698 NE2 HIS A 45 -0.443 -16.632 -19.170 1.00 53.31 N ATOM 0 H HIS A 45 -3.435 -13.890 -20.563 1.00 41.53 H new ATOM 0 HA HIS A 45 -1.773 -11.475 -20.718 1.00 4.45 H new ATOM 0 HB2 HIS A 45 -0.369 -12.565 -19.099 1.00 2.43 H new ATOM 0 HB3 HIS A 45 -2.033 -12.720 -18.572 1.00 2.43 H new ATOM 0 HD2 HIS A 45 0.916 -15.021 -19.760 1.00 1.43 H new ATOM 0 HE1 HIS A 45 -2.282 -17.503 -18.511 1.00 44.13 H new ATOM 0 HE2 HIS A 45 0.150 -17.457 -19.259 1.00 53.31 H new ATOM 707 N CYS A 46 0.178 -12.352 -22.116 1.00 11.31 N ATOM 708 CA CYS A 46 1.216 -12.736 -23.067 1.00 30.21 C ATOM 709 C CYS A 46 1.998 -13.947 -22.540 1.00 14.15 C ATOM 710 O CYS A 46 2.806 -13.794 -21.623 1.00 2.05 O ATOM 711 CB CYS A 46 2.164 -11.539 -23.278 1.00 74.35 C ATOM 712 SG CYS A 46 3.618 -11.873 -24.329 1.00 70.12 S ATOM 0 H CYS A 46 0.342 -11.441 -21.687 1.00 11.31 H new ATOM 0 HA CYS A 46 0.759 -13.013 -24.017 1.00 30.21 H new ATOM 0 HB2 CYS A 46 1.596 -10.721 -23.721 1.00 74.35 H new ATOM 0 HB3 CYS A 46 2.512 -11.195 -22.304 1.00 74.35 H new ATOM 0 HG CYS A 46 4.576 -11.052 -24.018 1.00 70.12 H new ATOM 717 N ASN A 47 1.737 -15.156 -23.091 1.00 43.20 N ATOM 718 CA ASN A 47 2.508 -16.370 -22.738 1.00 43.52 C ATOM 719 C ASN A 47 3.870 -16.320 -23.459 1.00 64.34 C ATOM 720 O ASN A 47 4.055 -16.918 -24.514 1.00 24.31 O ATOM 721 CB ASN A 47 1.716 -17.665 -23.067 1.00 64.22 C ATOM 722 CG ASN A 47 2.502 -18.948 -22.715 1.00 32.22 C ATOM 723 OD1 ASN A 47 3.153 -19.549 -23.568 1.00 55.40 O ATOM 724 ND2 ASN A 47 2.491 -19.336 -21.444 1.00 11.41 N ATOM 0 H ASN A 47 1.001 -15.316 -23.779 1.00 43.20 H new ATOM 0 HA ASN A 47 2.681 -16.392 -21.662 1.00 43.52 H new ATOM 0 HB2 ASN A 47 0.774 -17.659 -22.519 1.00 64.22 H new ATOM 0 HB3 ASN A 47 1.468 -17.675 -24.128 1.00 64.22 H new ATOM 0 HD21 ASN A 47 3.032 -20.151 -21.155 1.00 11.41 H new ATOM 0 HD22 ASN A 47 1.942 -18.819 -20.758 1.00 11.41 H new ATOM 731 N GLN A 48 4.779 -15.521 -22.876 1.00 44.54 N ATOM 732 CA GLN A 48 6.145 -15.285 -23.371 1.00 63.44 C ATOM 733 C GLN A 48 6.877 -14.335 -22.406 1.00 62.05 C ATOM 734 O GLN A 48 8.054 -14.529 -22.111 1.00 25.52 O ATOM 735 CB GLN A 48 6.155 -14.712 -24.828 1.00 51.11 C ATOM 736 CG GLN A 48 7.554 -14.501 -25.455 1.00 53.22 C ATOM 737 CD GLN A 48 8.433 -15.760 -25.492 1.00 5.53 C ATOM 738 OE1 GLN A 48 8.384 -16.530 -26.449 1.00 53.41 O ATOM 739 NE2 GLN A 48 9.261 -15.950 -24.472 1.00 44.25 N ATOM 0 H GLN A 48 4.577 -15.005 -22.020 1.00 44.54 H new ATOM 0 HA GLN A 48 6.664 -16.243 -23.409 1.00 63.44 H new ATOM 0 HB2 GLN A 48 5.588 -15.387 -25.469 1.00 51.11 H new ATOM 0 HB3 GLN A 48 5.629 -13.757 -24.827 1.00 51.11 H new ATOM 0 HG2 GLN A 48 7.430 -14.130 -26.472 1.00 53.22 H new ATOM 0 HG3 GLN A 48 8.076 -13.725 -24.895 1.00 53.22 H new ATOM 0 HE21 GLN A 48 9.273 -15.289 -23.695 1.00 44.25 H new ATOM 0 HE22 GLN A 48 9.885 -16.757 -24.465 1.00 44.25 H new ATOM 748 N CYS A 49 6.149 -13.325 -21.887 1.00 41.02 N ATOM 749 CA CYS A 49 6.721 -12.295 -20.989 1.00 24.10 C ATOM 750 C CYS A 49 5.853 -12.055 -19.735 1.00 34.04 C ATOM 751 O CYS A 49 6.286 -11.359 -18.801 1.00 14.54 O ATOM 752 CB CYS A 49 6.873 -10.982 -21.783 1.00 4.41 C ATOM 753 SG CYS A 49 5.335 -10.395 -22.507 1.00 44.00 S ATOM 0 H CYS A 49 5.155 -13.199 -22.076 1.00 41.02 H new ATOM 0 HA CYS A 49 7.689 -12.650 -20.637 1.00 24.10 H new ATOM 0 HB2 CYS A 49 7.271 -10.212 -21.122 1.00 4.41 H new ATOM 0 HB3 CYS A 49 7.605 -11.130 -22.577 1.00 4.41 H new ATOM 0 HG CYS A 49 4.567 -11.409 -22.775 1.00 44.00 H new ATOM 758 N GLY A 50 4.628 -12.614 -19.734 1.00 22.24 N ATOM 759 CA GLY A 50 3.679 -12.465 -18.614 1.00 40.00 C ATOM 760 C GLY A 50 2.998 -11.089 -18.550 1.00 23.13 C ATOM 761 O GLY A 50 2.497 -10.690 -17.489 1.00 62.24 O ATOM 0 H GLY A 50 4.270 -13.178 -20.504 1.00 22.24 H new ATOM 0 HA2 GLY A 50 2.912 -13.235 -18.696 1.00 40.00 H new ATOM 0 HA3 GLY A 50 4.208 -12.641 -17.677 1.00 40.00 H new ATOM 765 N ALA A 51 2.985 -10.368 -19.689 1.00 42.35 N ATOM 766 CA ALA A 51 2.312 -9.057 -19.798 1.00 74.20 C ATOM 767 C ALA A 51 0.789 -9.260 -19.839 1.00 4.25 C ATOM 768 O ALA A 51 0.244 -9.689 -20.857 1.00 4.35 O ATOM 769 CB ALA A 51 2.810 -8.282 -21.026 1.00 75.21 C ATOM 0 H ALA A 51 3.436 -10.674 -20.551 1.00 42.35 H new ATOM 0 HA ALA A 51 2.558 -8.458 -18.921 1.00 74.20 H new ATOM 0 HB1 ALA A 51 2.298 -7.321 -21.082 1.00 75.21 H new ATOM 0 HB2 ALA A 51 3.884 -8.117 -20.941 1.00 75.21 H new ATOM 0 HB3 ALA A 51 2.602 -8.857 -21.928 1.00 75.21 H new ATOM 775 N SER A 52 0.130 -8.986 -18.708 1.00 44.31 N ATOM 776 CA SER A 52 -1.296 -9.257 -18.509 1.00 62.32 C ATOM 777 C SER A 52 -2.181 -8.251 -19.268 1.00 65.21 C ATOM 778 O SER A 52 -2.004 -7.033 -19.134 1.00 54.35 O ATOM 779 CB SER A 52 -1.619 -9.228 -16.998 1.00 54.12 C ATOM 780 OG SER A 52 -1.228 -7.989 -16.404 1.00 62.35 O ATOM 0 H SER A 52 0.579 -8.564 -17.895 1.00 44.31 H new ATOM 0 HA SER A 52 -1.515 -10.246 -18.912 1.00 62.32 H new ATOM 0 HB2 SER A 52 -2.688 -9.383 -16.850 1.00 54.12 H new ATOM 0 HB3 SER A 52 -1.106 -10.050 -16.499 1.00 54.12 H new ATOM 0 HG SER A 52 -1.290 -7.273 -17.070 1.00 62.35 H new ATOM 786 N PHE A 53 -3.137 -8.776 -20.065 1.00 3.53 N ATOM 787 CA PHE A 53 -4.199 -7.975 -20.711 1.00 30.41 C ATOM 788 C PHE A 53 -5.570 -8.565 -20.353 1.00 63.30 C ATOM 789 O PHE A 53 -5.667 -9.589 -19.652 1.00 1.04 O ATOM 790 CB PHE A 53 -4.015 -7.946 -22.258 1.00 20.44 C ATOM 791 CG PHE A 53 -2.649 -7.414 -22.713 1.00 31.22 C ATOM 792 CD1 PHE A 53 -2.372 -6.046 -22.698 1.00 12.15 C ATOM 793 CD2 PHE A 53 -1.636 -8.281 -23.127 1.00 32.31 C ATOM 794 CE1 PHE A 53 -1.137 -5.561 -23.099 1.00 23.34 C ATOM 795 CE2 PHE A 53 -0.403 -7.795 -23.522 1.00 52.11 C ATOM 796 CZ PHE A 53 -0.151 -6.436 -23.506 1.00 44.33 C ATOM 0 H PHE A 53 -3.194 -9.772 -20.279 1.00 3.53 H new ATOM 0 HA PHE A 53 -4.135 -6.950 -20.346 1.00 30.41 H new ATOM 0 HB2 PHE A 53 -4.149 -8.955 -22.649 1.00 20.44 H new ATOM 0 HB3 PHE A 53 -4.799 -7.328 -22.696 1.00 20.44 H new ATOM 0 HD1 PHE A 53 -3.133 -5.354 -22.368 1.00 12.15 H new ATOM 0 HD2 PHE A 53 -1.818 -9.346 -23.139 1.00 32.31 H new ATOM 0 HE1 PHE A 53 -0.947 -4.498 -23.093 1.00 23.34 H new ATOM 0 HE2 PHE A 53 0.367 -8.481 -23.845 1.00 52.11 H new ATOM 0 HZ PHE A 53 0.815 -6.060 -23.811 1.00 44.33 H new ATOM 806 N THR A 54 -6.623 -7.906 -20.841 1.00 43.53 N ATOM 807 CA THR A 54 -8.018 -8.346 -20.675 1.00 34.22 C ATOM 808 C THR A 54 -8.704 -8.469 -22.051 1.00 22.12 C ATOM 809 O THR A 54 -9.789 -9.058 -22.162 1.00 45.13 O ATOM 810 CB THR A 54 -8.796 -7.339 -19.758 1.00 13.01 C ATOM 811 OG1 THR A 54 -10.164 -7.751 -19.576 1.00 3.41 O ATOM 812 CG2 THR A 54 -8.753 -5.909 -20.312 1.00 33.03 C ATOM 0 H THR A 54 -6.534 -7.039 -21.371 1.00 43.53 H new ATOM 0 HA THR A 54 -8.026 -9.326 -20.197 1.00 34.22 H new ATOM 0 HB THR A 54 -8.293 -7.344 -18.791 1.00 13.01 H new ATOM 0 HG1 THR A 54 -10.626 -7.107 -18.999 1.00 3.41 H new ATOM 0 HG21 THR A 54 -9.304 -5.244 -19.647 1.00 33.03 H new ATOM 0 HG22 THR A 54 -7.717 -5.577 -20.381 1.00 33.03 H new ATOM 0 HG23 THR A 54 -9.207 -5.889 -21.303 1.00 33.03 H new ATOM 820 N GLN A 55 -8.063 -7.909 -23.101 1.00 3.11 N ATOM 821 CA GLN A 55 -8.637 -7.815 -24.452 1.00 51.45 C ATOM 822 C GLN A 55 -7.757 -8.567 -25.456 1.00 33.53 C ATOM 823 O GLN A 55 -6.519 -8.521 -25.366 1.00 14.21 O ATOM 824 CB GLN A 55 -8.761 -6.322 -24.865 1.00 2.42 C ATOM 825 CG GLN A 55 -9.640 -5.472 -23.936 1.00 43.10 C ATOM 826 CD GLN A 55 -11.084 -5.979 -23.800 1.00 73.13 C ATOM 827 OE1 GLN A 55 -11.649 -6.540 -24.732 1.00 70.22 O ATOM 828 NE2 GLN A 55 -11.678 -5.792 -22.629 1.00 12.42 N ATOM 0 H GLN A 55 -7.128 -7.509 -23.029 1.00 3.11 H new ATOM 0 HA GLN A 55 -9.628 -8.270 -24.449 1.00 51.45 H new ATOM 0 HB2 GLN A 55 -7.763 -5.884 -24.900 1.00 2.42 H new ATOM 0 HB3 GLN A 55 -9.167 -6.271 -25.875 1.00 2.42 H new ATOM 0 HG2 GLN A 55 -9.182 -5.442 -22.947 1.00 43.10 H new ATOM 0 HG3 GLN A 55 -9.660 -4.448 -24.309 1.00 43.10 H new ATOM 0 HE21 GLN A 55 -11.180 -5.321 -21.874 1.00 12.42 H new ATOM 0 HE22 GLN A 55 -12.633 -6.119 -22.484 1.00 12.42 H new ATOM 837 N LYS A 56 -8.417 -9.238 -26.416 1.00 43.51 N ATOM 838 CA LYS A 56 -7.758 -9.974 -27.503 1.00 12.14 C ATOM 839 C LYS A 56 -7.032 -9.009 -28.461 1.00 74.45 C ATOM 840 O LYS A 56 -6.058 -9.387 -29.085 1.00 43.31 O ATOM 841 CB LYS A 56 -8.783 -10.842 -28.287 1.00 70.43 C ATOM 842 CG LYS A 56 -9.908 -10.054 -29.012 1.00 21.32 C ATOM 843 CD LYS A 56 -10.744 -10.942 -29.966 1.00 34.35 C ATOM 844 CE LYS A 56 -11.789 -10.142 -30.769 1.00 31.20 C ATOM 845 NZ LYS A 56 -12.826 -9.515 -29.902 1.00 40.02 N ATOM 0 H LYS A 56 -9.435 -9.283 -26.457 1.00 43.51 H new ATOM 0 HA LYS A 56 -7.017 -10.636 -27.054 1.00 12.14 H new ATOM 0 HB2 LYS A 56 -8.242 -11.433 -29.026 1.00 70.43 H new ATOM 0 HB3 LYS A 56 -9.244 -11.545 -27.593 1.00 70.43 H new ATOM 0 HG2 LYS A 56 -10.568 -9.605 -28.269 1.00 21.32 H new ATOM 0 HG3 LYS A 56 -9.464 -9.236 -29.580 1.00 21.32 H new ATOM 0 HD2 LYS A 56 -10.075 -11.453 -30.658 1.00 34.35 H new ATOM 0 HD3 LYS A 56 -11.251 -11.713 -29.386 1.00 34.35 H new ATOM 0 HE2 LYS A 56 -11.283 -9.365 -31.343 1.00 31.20 H new ATOM 0 HE3 LYS A 56 -12.274 -10.804 -31.487 1.00 31.20 H new ATOM 0 HZ1 LYS A 56 -13.502 -8.990 -30.493 1.00 40.02 H new ATOM 0 HZ2 LYS A 56 -13.330 -10.255 -29.373 1.00 40.02 H new ATOM 0 HZ3 LYS A 56 -12.371 -8.861 -29.234 1.00 40.02 H new ATOM 859 N GLY A 57 -7.537 -7.769 -28.572 1.00 51.24 N ATOM 860 CA GLY A 57 -6.924 -6.743 -29.424 1.00 3.43 C ATOM 861 C GLY A 57 -5.524 -6.382 -28.952 1.00 33.01 C ATOM 862 O GLY A 57 -4.576 -6.374 -29.741 1.00 32.20 O ATOM 0 H GLY A 57 -8.372 -7.454 -28.079 1.00 51.24 H new ATOM 0 HA2 GLY A 57 -6.880 -7.103 -30.452 1.00 3.43 H new ATOM 0 HA3 GLY A 57 -7.549 -5.850 -29.425 1.00 3.43 H new ATOM 866 N ASN A 58 -5.391 -6.135 -27.642 1.00 31.45 N ATOM 867 CA ASN A 58 -4.099 -5.785 -27.011 1.00 1.32 C ATOM 868 C ASN A 58 -3.152 -7.004 -26.988 1.00 41.03 C ATOM 869 O ASN A 58 -1.937 -6.862 -27.164 1.00 32.33 O ATOM 870 CB ASN A 58 -4.343 -5.265 -25.567 1.00 42.02 C ATOM 871 CG ASN A 58 -5.256 -4.032 -25.486 1.00 70.21 C ATOM 872 OD1 ASN A 58 -5.352 -3.248 -26.425 1.00 54.34 O ATOM 873 ND2 ASN A 58 -5.908 -3.835 -24.340 1.00 25.24 N ATOM 0 H ASN A 58 -6.171 -6.171 -26.986 1.00 31.45 H new ATOM 0 HA ASN A 58 -3.625 -4.999 -27.599 1.00 1.32 H new ATOM 0 HB2 ASN A 58 -4.782 -6.067 -24.974 1.00 42.02 H new ATOM 0 HB3 ASN A 58 -3.382 -5.022 -25.114 1.00 42.02 H new ATOM 0 HD21 ASN A 58 -6.505 -3.016 -24.227 1.00 25.24 H new ATOM 0 HD22 ASN A 58 -5.810 -4.503 -23.576 1.00 25.24 H new ATOM 880 N LEU A 59 -3.734 -8.197 -26.772 1.00 13.40 N ATOM 881 CA LEU A 59 -2.983 -9.458 -26.693 1.00 35.25 C ATOM 882 C LEU A 59 -2.357 -9.827 -28.052 1.00 44.01 C ATOM 883 O LEU A 59 -1.152 -10.068 -28.145 1.00 64.10 O ATOM 884 CB LEU A 59 -3.898 -10.609 -26.199 1.00 21.14 C ATOM 885 CG LEU A 59 -3.198 -11.996 -26.029 1.00 52.04 C ATOM 886 CD1 LEU A 59 -2.023 -11.929 -25.016 1.00 62.44 C ATOM 887 CD2 LEU A 59 -4.216 -13.099 -25.658 1.00 44.44 C ATOM 0 H LEU A 59 -4.740 -8.312 -26.647 1.00 13.40 H new ATOM 0 HA LEU A 59 -2.175 -9.314 -25.975 1.00 35.25 H new ATOM 0 HB2 LEU A 59 -4.332 -10.320 -25.242 1.00 21.14 H new ATOM 0 HB3 LEU A 59 -4.723 -10.721 -26.902 1.00 21.14 H new ATOM 0 HG LEU A 59 -2.767 -12.264 -26.994 1.00 52.04 H new ATOM 0 HD11 LEU A 59 -1.563 -12.913 -24.927 1.00 62.44 H new ATOM 0 HD12 LEU A 59 -1.281 -11.212 -25.367 1.00 62.44 H new ATOM 0 HD13 LEU A 59 -2.399 -11.615 -24.043 1.00 62.44 H new ATOM 0 HD21 LEU A 59 -3.697 -14.051 -25.547 1.00 44.44 H new ATOM 0 HD22 LEU A 59 -4.706 -12.841 -24.719 1.00 44.44 H new ATOM 0 HD23 LEU A 59 -4.964 -13.183 -26.446 1.00 44.44 H new ATOM 899 N LEU A 60 -3.199 -9.861 -29.095 1.00 71.50 N ATOM 900 CA LEU A 60 -2.790 -10.245 -30.460 1.00 31.45 C ATOM 901 C LEU A 60 -1.765 -9.260 -31.018 1.00 25.03 C ATOM 902 O LEU A 60 -0.826 -9.660 -31.711 1.00 54.02 O ATOM 903 CB LEU A 60 -4.017 -10.354 -31.409 1.00 51.02 C ATOM 904 CG LEU A 60 -5.009 -11.528 -31.109 1.00 34.35 C ATOM 905 CD1 LEU A 60 -6.236 -11.482 -32.044 1.00 2.54 C ATOM 906 CD2 LEU A 60 -4.290 -12.899 -31.180 1.00 60.13 C ATOM 0 H LEU A 60 -4.188 -9.622 -29.018 1.00 71.50 H new ATOM 0 HA LEU A 60 -2.325 -11.229 -30.400 1.00 31.45 H new ATOM 0 HB2 LEU A 60 -4.570 -9.416 -31.366 1.00 51.02 H new ATOM 0 HB3 LEU A 60 -3.654 -10.463 -32.431 1.00 51.02 H new ATOM 0 HG LEU A 60 -5.374 -11.401 -30.090 1.00 34.35 H new ATOM 0 HD11 LEU A 60 -6.904 -12.311 -31.809 1.00 2.54 H new ATOM 0 HD12 LEU A 60 -6.765 -10.539 -31.905 1.00 2.54 H new ATOM 0 HD13 LEU A 60 -5.907 -11.564 -33.080 1.00 2.54 H new ATOM 0 HD21 LEU A 60 -5.003 -13.695 -30.967 1.00 60.13 H new ATOM 0 HD22 LEU A 60 -3.875 -13.041 -32.178 1.00 60.13 H new ATOM 0 HD23 LEU A 60 -3.486 -12.927 -30.445 1.00 60.13 H new ATOM 918 N ARG A 61 -1.961 -7.975 -30.692 1.00 1.52 N ATOM 919 CA ARG A 61 -1.010 -6.911 -31.026 1.00 44.21 C ATOM 920 C ARG A 61 0.370 -7.235 -30.420 1.00 4.45 C ATOM 921 O ARG A 61 1.381 -7.264 -31.116 1.00 64.01 O ATOM 922 CB ARG A 61 -1.515 -5.558 -30.454 1.00 71.14 C ATOM 923 CG ARG A 61 -0.624 -4.332 -30.765 1.00 50.14 C ATOM 924 CD ARG A 61 -0.892 -3.154 -29.806 1.00 73.22 C ATOM 925 NE ARG A 61 -2.305 -2.729 -29.813 1.00 42.30 N ATOM 926 CZ ARG A 61 -2.955 -2.169 -28.775 1.00 50.55 C ATOM 927 NH1 ARG A 61 -2.343 -1.977 -27.602 1.00 41.43 N ATOM 928 NH2 ARG A 61 -4.218 -1.817 -28.913 1.00 2.02 N ATOM 0 H ARG A 61 -2.785 -7.646 -30.189 1.00 1.52 H new ATOM 0 HA ARG A 61 -0.924 -6.840 -32.110 1.00 44.21 H new ATOM 0 HB2 ARG A 61 -2.514 -5.368 -30.845 1.00 71.14 H new ATOM 0 HB3 ARG A 61 -1.609 -5.653 -29.372 1.00 71.14 H new ATOM 0 HG2 ARG A 61 0.425 -4.621 -30.697 1.00 50.14 H new ATOM 0 HG3 ARG A 61 -0.800 -4.009 -31.791 1.00 50.14 H new ATOM 0 HD2 ARG A 61 -0.608 -3.442 -28.794 1.00 73.22 H new ATOM 0 HD3 ARG A 61 -0.261 -2.311 -30.087 1.00 73.22 H new ATOM 0 HE ARG A 61 -2.833 -2.871 -30.674 1.00 42.30 H new ATOM 0 HH11 ARG A 61 -1.369 -2.256 -27.483 1.00 41.43 H new ATOM 0 HH12 ARG A 61 -2.850 -1.551 -26.826 1.00 41.43 H new ATOM 0 HH21 ARG A 61 -4.696 -1.969 -29.801 1.00 2.02 H new ATOM 0 HH22 ARG A 61 -4.717 -1.392 -28.132 1.00 2.02 H new ATOM 942 N HIS A 62 0.363 -7.514 -29.115 1.00 71.21 N ATOM 943 CA HIS A 62 1.570 -7.700 -28.311 1.00 22.32 C ATOM 944 C HIS A 62 2.370 -8.950 -28.743 1.00 24.40 C ATOM 945 O HIS A 62 3.596 -8.887 -28.882 1.00 13.11 O ATOM 946 CB HIS A 62 1.156 -7.790 -26.829 1.00 61.51 C ATOM 947 CG HIS A 62 2.309 -7.912 -25.870 1.00 33.51 C ATOM 948 ND1 HIS A 62 2.824 -6.870 -25.150 1.00 61.54 N ATOM 949 CD2 HIS A 62 3.011 -9.001 -25.507 1.00 35.22 C ATOM 950 CE1 HIS A 62 3.804 -7.344 -24.383 1.00 4.23 C ATOM 951 NE2 HIS A 62 3.962 -8.641 -24.554 1.00 2.30 N ATOM 0 H HIS A 62 -0.498 -7.619 -28.579 1.00 71.21 H new ATOM 0 HA HIS A 62 2.233 -6.849 -28.463 1.00 22.32 H new ATOM 0 HB2 HIS A 62 0.577 -6.903 -26.571 1.00 61.51 H new ATOM 0 HB3 HIS A 62 0.498 -8.649 -26.699 1.00 61.51 H new ATOM 0 HD2 HIS A 62 2.861 -9.998 -25.894 1.00 35.22 H new ATOM 0 HE1 HIS A 62 4.394 -6.742 -23.707 1.00 4.23 H new ATOM 0 HE2 HIS A 62 4.635 -9.250 -24.089 1.00 2.30 H new ATOM 959 N ILE A 63 1.679 -10.097 -28.910 1.00 24.10 N ATOM 960 CA ILE A 63 2.327 -11.373 -29.305 1.00 4.44 C ATOM 961 C ILE A 63 2.890 -11.290 -30.738 1.00 72.31 C ATOM 962 O ILE A 63 3.827 -12.008 -31.091 1.00 23.31 O ATOM 963 CB ILE A 63 1.370 -12.617 -29.151 1.00 23.51 C ATOM 964 CG1 ILE A 63 0.184 -12.544 -30.166 1.00 44.02 C ATOM 965 CG2 ILE A 63 0.848 -12.728 -27.692 1.00 75.14 C ATOM 966 CD1 ILE A 63 -0.757 -13.732 -30.140 1.00 64.32 C ATOM 0 H ILE A 63 0.670 -10.169 -28.778 1.00 24.10 H new ATOM 0 HA ILE A 63 3.156 -11.525 -28.614 1.00 4.44 H new ATOM 0 HB ILE A 63 1.944 -13.516 -29.377 1.00 23.51 H new ATOM 0 HG12 ILE A 63 -0.391 -11.640 -29.965 1.00 44.02 H new ATOM 0 HG13 ILE A 63 0.592 -12.445 -31.172 1.00 44.02 H new ATOM 0 HG21 ILE A 63 0.189 -13.592 -27.606 1.00 75.14 H new ATOM 0 HG22 ILE A 63 1.692 -12.845 -27.012 1.00 75.14 H new ATOM 0 HG23 ILE A 63 0.296 -11.824 -27.433 1.00 75.14 H new ATOM 0 HD11 ILE A 63 -1.546 -13.588 -30.879 1.00 64.32 H new ATOM 0 HD12 ILE A 63 -0.202 -14.641 -30.374 1.00 64.32 H new ATOM 0 HD13 ILE A 63 -1.201 -13.823 -29.149 1.00 64.32 H new ATOM 978 N LYS A 64 2.281 -10.413 -31.550 1.00 42.13 N ATOM 979 CA LYS A 64 2.736 -10.105 -32.915 1.00 25.01 C ATOM 980 C LYS A 64 4.110 -9.409 -32.867 1.00 13.02 C ATOM 981 O LYS A 64 4.977 -9.675 -33.705 1.00 14.31 O ATOM 982 CB LYS A 64 1.695 -9.205 -33.624 1.00 30.34 C ATOM 983 CG LYS A 64 1.884 -9.056 -35.139 1.00 34.23 C ATOM 984 CD LYS A 64 0.809 -8.168 -35.801 1.00 32.45 C ATOM 985 CE LYS A 64 0.730 -6.767 -35.180 1.00 12.12 C ATOM 986 NZ LYS A 64 -0.325 -5.934 -35.805 1.00 64.22 N ATOM 0 H LYS A 64 1.449 -9.891 -31.274 1.00 42.13 H new ATOM 0 HA LYS A 64 2.837 -11.032 -33.479 1.00 25.01 H new ATOM 0 HB2 LYS A 64 0.701 -9.610 -33.436 1.00 30.34 H new ATOM 0 HB3 LYS A 64 1.727 -8.214 -33.171 1.00 30.34 H new ATOM 0 HG2 LYS A 64 2.868 -8.631 -35.336 1.00 34.23 H new ATOM 0 HG3 LYS A 64 1.865 -10.044 -35.600 1.00 34.23 H new ATOM 0 HD2 LYS A 64 1.025 -8.077 -36.866 1.00 32.45 H new ATOM 0 HD3 LYS A 64 -0.162 -8.655 -35.713 1.00 32.45 H new ATOM 0 HE2 LYS A 64 0.534 -6.856 -34.111 1.00 12.12 H new ATOM 0 HE3 LYS A 64 1.694 -6.269 -35.287 1.00 12.12 H new ATOM 0 HZ1 LYS A 64 -0.341 -4.997 -35.353 1.00 64.22 H new ATOM 0 HZ2 LYS A 64 -0.126 -5.826 -36.820 1.00 64.22 H new ATOM 0 HZ3 LYS A 64 -1.249 -6.394 -35.681 1.00 64.22 H new ATOM 1000 N LEU A 65 4.291 -8.512 -31.866 1.00 12.45 N ATOM 1001 CA LEU A 65 5.600 -7.883 -31.574 1.00 73.10 C ATOM 1002 C LEU A 65 6.666 -8.955 -31.250 1.00 13.24 C ATOM 1003 O LEU A 65 7.834 -8.793 -31.602 1.00 14.13 O ATOM 1004 CB LEU A 65 5.510 -6.831 -30.419 1.00 10.41 C ATOM 1005 CG LEU A 65 5.118 -5.373 -30.826 1.00 2.02 C ATOM 1006 CD1 LEU A 65 3.675 -5.272 -31.358 1.00 35.23 C ATOM 1007 CD2 LEU A 65 5.357 -4.393 -29.655 1.00 44.31 C ATOM 0 H LEU A 65 3.541 -8.208 -31.245 1.00 12.45 H new ATOM 0 HA LEU A 65 5.902 -7.348 -32.475 1.00 73.10 H new ATOM 0 HB2 LEU A 65 4.783 -7.188 -29.690 1.00 10.41 H new ATOM 0 HB3 LEU A 65 6.476 -6.796 -29.915 1.00 10.41 H new ATOM 0 HG LEU A 65 5.770 -5.087 -31.652 1.00 2.02 H new ATOM 0 HD11 LEU A 65 3.457 -4.238 -31.625 1.00 35.23 H new ATOM 0 HD12 LEU A 65 3.567 -5.905 -32.239 1.00 35.23 H new ATOM 0 HD13 LEU A 65 2.979 -5.602 -30.587 1.00 35.23 H new ATOM 0 HD21 LEU A 65 5.077 -3.385 -29.961 1.00 44.31 H new ATOM 0 HD22 LEU A 65 4.752 -4.693 -28.800 1.00 44.31 H new ATOM 0 HD23 LEU A 65 6.411 -4.408 -29.377 1.00 44.31 H new ATOM 1019 N HIS A 66 6.255 -10.035 -30.564 1.00 5.03 N ATOM 1020 CA HIS A 66 7.140 -11.190 -30.293 1.00 31.23 C ATOM 1021 C HIS A 66 7.418 -11.969 -31.595 1.00 10.23 C ATOM 1022 O HIS A 66 8.527 -12.470 -31.804 1.00 14.45 O ATOM 1023 CB HIS A 66 6.524 -12.124 -29.216 1.00 13.34 C ATOM 1024 CG HIS A 66 6.459 -11.523 -27.831 1.00 21.21 C ATOM 1025 ND1 HIS A 66 7.548 -11.398 -27.003 1.00 52.04 N ATOM 1026 CD2 HIS A 66 5.406 -11.020 -27.124 1.00 51.41 C ATOM 1027 CE1 HIS A 66 7.146 -10.856 -25.854 1.00 23.14 C ATOM 1028 NE2 HIS A 66 5.856 -10.609 -25.865 1.00 5.04 N ATOM 0 H HIS A 66 5.314 -10.136 -30.184 1.00 5.03 H new ATOM 0 HA HIS A 66 8.086 -10.811 -29.905 1.00 31.23 H new ATOM 0 HB2 HIS A 66 5.516 -12.401 -29.526 1.00 13.34 H new ATOM 0 HB3 HIS A 66 7.108 -13.043 -29.173 1.00 13.34 H new ATOM 0 HD1 HIS A 66 8.504 -11.674 -27.230 1.00 52.04 H new ATOM 0 HD2 HIS A 66 4.389 -10.950 -27.479 1.00 51.41 H new ATOM 0 HE1 HIS A 66 7.798 -10.646 -25.019 1.00 23.14 H new