USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 135 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 6 THR OG1 : rot -68:sc= 0.244 USER MOD Set 1.2: A 68 HIS :FLIP no HD1:sc= -22.6! C(o=-37!,f=-36!) USER MOD Set 1.3: A 71 GLN :FLIP amide:sc= -13.3! C(o=-41!,f=-36!) USER MOD Set 2.1: A 24 TYR OH : rot -50:sc= -4.14! USER MOD Set 2.2: A 26 LYS NZ :NH3+ 156:sc= -1.4 (180deg=-2.83!) USER MOD Set 2.3: A 51 LYS NZ :NH3+ 154:sc= -8.24! (180deg=-10.1!) USER MOD Single : A 4 HIS :FLIP no HD1:sc= -6.91! C(o=-7.5!,f=-6.9!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 7:sc= 0.942 USER MOD Single : A 15 THR OG1 : rot -91:sc= 1.13 USER MOD Single : A 27 MET CE :methyl -157:sc= -0.35 (180deg=-1.57!) USER MOD Single : A 34 SER OG : rot 28:sc= 0.539 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -143:sc= -11! (180deg=-13.8!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 90:sc= -0.741 USER MOD Single : A 58 THR OG1 : rot -121:sc= 0.711 USER MOD Single : A 61 SER OG : rot 66:sc= 0.0843 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -137:sc= 1.43! (180deg=-1.42!) USER MOD Single : A 66 ASN : amide:sc= -17.4! C(o=-17!,f=-17!) USER MOD Single : A 70 LYS NZ :NH3+ 140:sc= -5.18! (180deg=-6.08!) USER MOD ----------------------------------------------------------------- ATOM 12 N VAL A 2 3.693 11.614 -4.809 1.00 0.00 N ATOM 13 CA VAL A 2 4.243 10.340 -5.238 1.00 0.00 C ATOM 14 C VAL A 2 3.097 9.399 -5.555 1.00 0.00 C ATOM 15 O VAL A 2 2.406 9.694 -6.474 1.00 0.00 O ATOM 16 CB VAL A 2 5.026 9.690 -4.142 1.00 0.00 C ATOM 17 CG1 VAL A 2 5.580 8.479 -4.906 1.00 0.00 C ATOM 18 CG2 VAL A 2 5.804 10.663 -3.262 1.00 0.00 C ATOM 0 HA VAL A 2 4.885 10.527 -6.099 1.00 0.00 H new ATOM 0 HB VAL A 2 4.548 9.300 -3.243 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.194 7.876 -4.237 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.753 7.876 -5.281 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.187 8.824 -5.743 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.343 10.108 -2.494 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.515 11.219 -3.874 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.111 11.359 -2.788 1.00 0.00 H new ATOM 20 N CYS A 3 2.888 8.359 -4.766 1.00 0.00 N ATOM 21 CA CYS A 3 1.962 7.312 -5.045 1.00 0.00 C ATOM 22 C CYS A 3 0.619 7.944 -4.880 1.00 0.00 C ATOM 23 O CYS A 3 0.436 8.752 -4.001 1.00 0.00 O ATOM 24 CB CYS A 3 2.188 6.342 -3.950 1.00 0.00 C ATOM 25 SG CYS A 3 1.903 6.754 -2.205 1.00 0.00 S ATOM 0 H CYS A 3 3.385 8.230 -3.884 1.00 0.00 H new ATOM 0 HA CYS A 3 2.053 6.842 -6.024 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.567 5.473 -4.170 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.226 6.020 -4.028 1.00 0.00 H new ATOM 27 N HIS A 4 -0.287 7.488 -5.687 1.00 0.00 N ATOM 28 CA HIS A 4 -1.630 8.050 -5.700 1.00 0.00 C ATOM 29 C HIS A 4 -2.664 6.938 -5.589 1.00 0.00 C ATOM 30 O HIS A 4 -3.488 6.761 -6.476 1.00 0.00 O ATOM 31 CB HIS A 4 -1.864 8.871 -6.973 1.00 0.00 C ATOM 32 CG HIS A 4 -0.964 10.091 -7.120 1.00 0.00 C ATOM 33 ND1 HIS A 4 -1.068 11.279 -6.536 1.00 0.00 N flip ATOM 34 CD2 HIS A 4 0.069 10.152 -7.937 1.00 0.00 C flip ATOM 35 CE1 HIS A 4 -0.098 12.068 -6.972 1.00 0.00 C flip ATOM 36 NE2 HIS A 4 0.605 11.364 -7.849 1.00 0.00 N flip ATOM 0 H HIS A 4 -0.136 6.729 -6.351 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.734 8.715 -4.843 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.719 8.224 -7.838 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.903 9.199 -6.991 1.00 0.00 H new ATOM 0 HD2 HIS A 4 0.420 9.351 -8.571 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.085 13.089 -6.671 1.00 0.00 H new ATOM 0 HE2 HIS A 4 1.418 11.696 -8.367 1.00 0.00 H new ATOM 39 N THR A 5 -2.574 6.196 -4.496 1.00 0.00 N ATOM 40 CA THR A 5 -3.452 5.075 -4.219 1.00 0.00 C ATOM 41 C THR A 5 -3.789 4.932 -2.742 1.00 0.00 C ATOM 42 O THR A 5 -4.583 5.719 -2.275 1.00 0.00 O ATOM 43 CB THR A 5 -2.687 3.863 -4.567 1.00 0.00 C ATOM 44 OG1 THR A 5 -3.275 3.361 -5.648 1.00 0.00 O ATOM 45 CG2 THR A 5 -3.734 2.892 -4.551 1.00 0.00 C ATOM 0 H THR A 5 -1.879 6.360 -3.768 1.00 0.00 H new ATOM 0 HA THR A 5 -4.377 5.222 -4.776 1.00 0.00 H new ATOM 0 HB THR A 5 -1.662 4.006 -4.224 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.325 1.912 -4.795 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.185 2.860 -3.559 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.492 3.162 -5.286 1.00 0.00 H new ATOM 48 N THR A 6 -3.237 3.891 -2.097 1.00 0.00 N ATOM 49 CA THR A 6 -3.652 3.577 -0.743 1.00 0.00 C ATOM 50 C THR A 6 -2.597 4.405 -0.047 1.00 0.00 C ATOM 51 O THR A 6 -2.354 5.509 -0.540 1.00 0.00 O ATOM 52 CB THR A 6 -3.592 2.099 -0.340 1.00 0.00 C ATOM 53 OG1 THR A 6 -4.155 1.159 -1.129 1.00 0.00 O ATOM 54 CG2 THR A 6 -3.829 1.688 1.095 1.00 0.00 C ATOM 0 H THR A 6 -2.524 3.275 -2.487 1.00 0.00 H new ATOM 0 HA THR A 6 -4.701 3.782 -0.528 1.00 0.00 H new ATOM 0 HB THR A 6 -2.517 2.106 -0.519 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.129 1.262 -1.116 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.745 0.605 1.182 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.086 2.162 1.737 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.827 2.000 1.403 1.00 0.00 H new ATOM 57 N ALA A 7 -2.263 4.017 1.172 1.00 0.00 N ATOM 58 CA ALA A 7 -1.383 4.740 2.092 1.00 0.00 C ATOM 59 C ALA A 7 -2.084 5.071 3.368 1.00 0.00 C ATOM 60 O ALA A 7 -2.416 6.243 3.509 1.00 0.00 O ATOM 61 CB ALA A 7 -0.720 6.005 1.473 1.00 0.00 C ATOM 0 H ALA A 7 -2.612 3.147 1.573 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.565 4.054 2.310 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.084 6.484 2.218 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.117 5.715 0.613 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.494 6.703 1.155 1.00 0.00 H new ATOM 63 N THR A 8 -2.424 4.067 4.179 1.00 0.00 N ATOM 64 CA THR A 8 -3.218 4.330 5.401 1.00 0.00 C ATOM 65 C THR A 8 -4.682 4.388 5.012 1.00 0.00 C ATOM 66 O THR A 8 -5.247 5.490 5.020 1.00 0.00 O ATOM 67 CB THR A 8 -2.840 5.687 6.051 1.00 0.00 C ATOM 68 OG1 THR A 8 -1.508 5.601 6.509 1.00 0.00 O ATOM 69 CG2 THR A 8 -3.722 6.228 7.180 1.00 0.00 C ATOM 0 H THR A 8 -2.176 3.089 4.027 1.00 0.00 H new ATOM 0 HA THR A 8 -3.017 3.534 6.118 1.00 0.00 H new ATOM 0 HB THR A 8 -2.995 6.411 5.251 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.249 6.451 6.922 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.325 7.182 7.527 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.738 6.370 6.812 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.732 5.517 8.006 1.00 0.00 H new ATOM 72 N SER A 9 -5.199 3.250 4.520 1.00 0.00 N ATOM 73 CA SER A 9 -6.622 3.090 4.163 1.00 0.00 C ATOM 74 C SER A 9 -6.878 3.233 2.642 1.00 0.00 C ATOM 75 O SER A 9 -6.023 2.851 1.865 1.00 0.00 O ATOM 76 CB SER A 9 -7.424 4.070 5.029 1.00 0.00 C ATOM 77 OG SER A 9 -7.557 3.877 6.393 1.00 0.00 O ATOM 0 H SER A 9 -4.642 2.411 4.357 1.00 0.00 H new ATOM 0 HA SER A 9 -6.956 2.074 4.375 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.980 5.056 4.889 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.431 4.112 4.614 1.00 0.00 H new ATOM 0 HG SER A 9 -8.098 4.600 6.774 1.00 0.00 H new ATOM 80 N PRO A 10 -8.014 3.759 2.163 1.00 0.00 N ATOM 81 CA PRO A 10 -8.263 3.954 0.738 1.00 0.00 C ATOM 82 C PRO A 10 -7.472 5.131 0.171 1.00 0.00 C ATOM 83 O PRO A 10 -7.239 5.188 -1.035 1.00 0.00 O ATOM 84 CB PRO A 10 -9.778 4.186 0.703 1.00 0.00 C ATOM 85 CG PRO A 10 -10.150 4.919 1.983 1.00 0.00 C ATOM 86 CD PRO A 10 -9.285 4.081 2.856 1.00 0.00 C ATOM 0 HA PRO A 10 -7.944 3.115 0.119 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.057 4.773 -0.172 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.311 3.238 0.634 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.880 5.975 1.979 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.210 4.862 2.230 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.076 4.608 3.787 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.806 3.161 3.121 1.00 0.00 H new ATOM 87 N ILE A 11 -7.186 6.112 1.034 1.00 0.00 N ATOM 88 CA ILE A 11 -6.391 7.308 0.660 1.00 0.00 C ATOM 89 C ILE A 11 -7.180 7.963 -0.450 1.00 0.00 C ATOM 90 O ILE A 11 -8.377 7.725 -0.555 1.00 0.00 O ATOM 91 CB ILE A 11 -4.965 6.913 0.209 1.00 0.00 C ATOM 92 CG1 ILE A 11 -4.226 6.590 1.453 1.00 0.00 C ATOM 93 CG2 ILE A 11 -4.006 7.953 -0.379 1.00 0.00 C ATOM 94 CD1 ILE A 11 -4.742 5.334 2.093 1.00 0.00 C ATOM 0 H ILE A 11 -7.492 6.109 2.007 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.244 7.988 1.499 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.174 6.173 -0.563 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.166 6.475 1.227 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.314 7.419 2.155 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.060 7.474 -0.631 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.445 8.385 -1.278 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.830 8.741 0.353 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.176 5.130 3.002 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.796 5.459 2.342 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.629 4.500 1.400 1.00 0.00 H new ATOM 96 N SER A 12 -6.494 8.734 -1.260 1.00 0.00 N ATOM 97 CA SER A 12 -7.034 9.426 -2.416 1.00 0.00 C ATOM 98 C SER A 12 -5.917 10.077 -3.200 1.00 0.00 C ATOM 99 O SER A 12 -6.134 11.202 -3.641 1.00 0.00 O ATOM 100 CB SER A 12 -7.965 10.516 -1.886 1.00 0.00 C ATOM 101 OG SER A 12 -9.162 9.900 -1.438 1.00 0.00 O ATOM 0 H SER A 12 -5.497 8.907 -1.129 1.00 0.00 H new ATOM 0 HA SER A 12 -7.558 8.729 -3.069 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.488 11.058 -1.069 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.182 11.243 -2.668 1.00 0.00 H new ATOM 0 HG SER A 12 -9.062 8.926 -1.474 1.00 0.00 H new ATOM 104 N ALA A 13 -4.751 9.425 -3.267 1.00 0.00 N ATOM 105 CA ALA A 13 -3.605 9.936 -4.024 1.00 0.00 C ATOM 106 C ALA A 13 -2.580 10.448 -3.057 1.00 0.00 C ATOM 107 O ALA A 13 -1.445 10.222 -3.398 1.00 0.00 O ATOM 108 CB ALA A 13 -3.847 11.046 -5.058 1.00 0.00 C ATOM 0 H ALA A 13 -4.577 8.534 -2.801 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.296 9.073 -4.613 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.903 11.314 -5.532 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.545 10.691 -5.816 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.265 11.921 -4.561 1.00 0.00 H new ATOM 110 N VAL A 14 -3.011 11.009 -1.916 1.00 0.00 N ATOM 111 CA VAL A 14 -2.159 11.512 -0.823 1.00 0.00 C ATOM 112 C VAL A 14 -0.732 11.543 -1.262 1.00 0.00 C ATOM 113 O VAL A 14 -0.422 12.649 -1.666 1.00 0.00 O ATOM 114 CB VAL A 14 -2.279 10.729 0.482 1.00 0.00 C ATOM 115 CG1 VAL A 14 -1.178 11.064 1.504 1.00 0.00 C ATOM 116 CG2 VAL A 14 -3.615 11.092 1.112 1.00 0.00 C ATOM 0 H VAL A 14 -4.005 11.130 -1.720 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.520 12.517 -0.605 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.187 9.671 0.238 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.326 10.471 2.406 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.202 10.835 1.076 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.225 12.124 1.755 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.735 10.549 2.049 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.646 12.164 1.307 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.423 10.824 0.431 1.00 0.00 H new ATOM 118 N THR A 15 -0.083 10.364 -1.197 1.00 0.00 N ATOM 119 CA THR A 15 1.257 10.105 -1.723 1.00 0.00 C ATOM 120 C THR A 15 2.147 9.924 -0.535 1.00 0.00 C ATOM 121 O THR A 15 3.311 10.286 -0.665 1.00 0.00 O ATOM 122 CB THR A 15 1.843 11.266 -2.537 1.00 0.00 C ATOM 123 OG1 THR A 15 2.066 12.387 -1.659 1.00 0.00 O ATOM 124 CG2 THR A 15 1.038 11.582 -3.806 1.00 0.00 C ATOM 0 H THR A 15 -0.499 9.541 -0.760 1.00 0.00 H new ATOM 0 HA THR A 15 1.192 9.242 -2.385 1.00 0.00 H new ATOM 0 HB THR A 15 2.812 10.973 -2.941 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.270 12.958 -1.649 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.505 12.412 -4.336 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.018 10.704 -4.452 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.019 11.854 -3.532 1.00 0.00 H new ATOM 127 N CYS A 16 1.560 9.463 0.582 1.00 0.00 N ATOM 128 CA CYS A 16 2.282 9.221 1.817 1.00 0.00 C ATOM 129 C CYS A 16 2.787 10.544 2.404 1.00 0.00 C ATOM 130 O CYS A 16 2.200 11.589 2.100 1.00 0.00 O ATOM 131 CB CYS A 16 3.372 8.321 1.256 1.00 0.00 C ATOM 132 SG CYS A 16 5.033 9.021 0.775 1.00 0.00 S ATOM 0 H CYS A 16 0.564 9.250 0.641 1.00 0.00 H new ATOM 0 HA CYS A 16 1.735 8.784 2.652 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.555 7.540 1.995 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.961 7.833 0.372 1.00 0.00 H new ATOM 174 N LEU A 22 8.181 8.772 -4.467 1.00 0.00 N ATOM 175 CA LEU A 22 8.239 7.422 -3.836 1.00 0.00 C ATOM 176 C LEU A 22 7.168 7.205 -2.757 1.00 0.00 C ATOM 177 O LEU A 22 6.587 8.123 -2.192 1.00 0.00 O ATOM 178 CB LEU A 22 9.575 7.205 -3.148 1.00 0.00 C ATOM 179 CG LEU A 22 10.744 7.337 -4.130 1.00 0.00 C ATOM 180 CD1 LEU A 22 10.969 8.547 -5.051 1.00 0.00 C ATOM 181 CD2 LEU A 22 12.066 7.066 -3.476 1.00 0.00 C ATOM 0 HA LEU A 22 8.078 6.725 -4.658 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.692 7.930 -2.343 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.593 6.216 -2.691 1.00 0.00 H new ATOM 0 HG LEU A 22 10.361 6.585 -4.820 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.868 8.389 -5.646 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.111 8.664 -5.714 1.00 0.00 H new ATOM 0 HD13 LEU A 22 11.087 9.447 -4.447 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.864 7.171 -4.211 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.223 7.777 -2.665 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.073 6.052 -3.076 1.00 0.00 H new ATOM 183 N CYS A 23 6.824 5.950 -2.571 1.00 0.00 N ATOM 184 CA CYS A 23 5.788 5.585 -1.611 1.00 0.00 C ATOM 185 C CYS A 23 5.904 4.119 -1.278 1.00 0.00 C ATOM 186 O CYS A 23 5.564 3.258 -2.088 1.00 0.00 O ATOM 187 CB CYS A 23 4.416 5.798 -2.187 1.00 0.00 C ATOM 188 SG CYS A 23 3.779 7.497 -2.149 1.00 0.00 S ATOM 0 H CYS A 23 7.241 5.162 -3.067 1.00 0.00 H new ATOM 0 HA CYS A 23 5.923 6.210 -0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.424 5.459 -3.223 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.716 5.159 -1.648 1.00 0.00 H new ATOM 190 N TYR A 24 6.434 3.871 -0.091 1.00 0.00 N ATOM 191 CA TYR A 24 6.632 2.484 0.358 1.00 0.00 C ATOM 192 C TYR A 24 5.340 1.624 0.170 1.00 0.00 C ATOM 193 O TYR A 24 4.197 1.883 0.525 1.00 0.00 O ATOM 194 CB TYR A 24 7.202 2.519 1.790 1.00 0.00 C ATOM 195 CG TYR A 24 6.230 2.140 2.906 1.00 0.00 C ATOM 196 CD1 TYR A 24 4.890 2.356 2.781 1.00 0.00 C ATOM 197 CD2 TYR A 24 6.609 1.423 3.993 1.00 0.00 C ATOM 198 CE1 TYR A 24 3.884 1.741 3.476 1.00 0.00 C ATOM 199 CE2 TYR A 24 5.618 0.950 4.838 1.00 0.00 C ATOM 200 CZ TYR A 24 4.274 1.031 4.561 1.00 0.00 C ATOM 201 OH TYR A 24 3.337 0.596 5.416 1.00 0.00 O ATOM 0 H TYR A 24 6.732 4.586 0.572 1.00 0.00 H new ATOM 0 HA TYR A 24 7.364 1.970 -0.265 1.00 0.00 H new ATOM 0 HB2 TYR A 24 8.058 1.845 1.836 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.576 3.524 1.987 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.589 3.094 2.053 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.652 1.227 4.194 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.848 1.817 3.179 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.919 0.491 5.768 1.00 0.00 H new ATOM 0 HH TYR A 24 2.747 1.339 5.661 1.00 0.00 H new ATOM 208 N ARG A 25 5.386 0.613 -0.619 1.00 0.00 N ATOM 209 CA ARG A 25 4.176 -0.206 -0.694 1.00 0.00 C ATOM 210 C ARG A 25 4.349 -1.477 0.088 1.00 0.00 C ATOM 211 O ARG A 25 5.357 -2.141 -0.087 1.00 0.00 O ATOM 212 CB ARG A 25 3.662 -0.243 -2.112 1.00 0.00 C ATOM 213 CG ARG A 25 2.539 -1.269 -2.219 1.00 0.00 C ATOM 214 CD ARG A 25 2.154 -1.462 -3.667 1.00 0.00 C ATOM 215 NE ARG A 25 2.821 -2.632 -4.213 1.00 0.00 N ATOM 216 CZ ARG A 25 2.400 -3.869 -4.011 1.00 0.00 C ATOM 217 NH1 ARG A 25 1.312 -4.114 -3.287 1.00 0.00 N ATOM 218 NH2 ARG A 25 3.089 -4.866 -4.529 1.00 0.00 N ATOM 0 H ARG A 25 6.176 0.325 -1.196 1.00 0.00 H new ATOM 0 HA ARG A 25 3.325 0.234 -0.173 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.298 0.742 -2.404 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.470 -0.500 -2.797 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.860 -2.218 -1.790 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.674 -0.936 -1.645 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.073 -1.578 -3.751 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.425 -0.578 -4.244 1.00 0.00 H new ATOM 0 HE ARG A 25 3.657 -2.492 -4.781 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.788 -3.341 -2.877 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.002 -5.075 -3.142 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.930 -4.676 -5.074 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.781 -5.828 -4.385 1.00 0.00 H new ATOM 225 N LYS A 26 3.435 -1.709 1.010 1.00 0.00 N ATOM 226 CA LYS A 26 3.507 -2.955 1.769 1.00 0.00 C ATOM 227 C LYS A 26 2.100 -3.426 2.054 1.00 0.00 C ATOM 228 O LYS A 26 1.264 -2.552 2.164 1.00 0.00 O ATOM 229 CB LYS A 26 4.247 -2.698 3.070 1.00 0.00 C ATOM 230 CG LYS A 26 4.451 -4.091 3.647 1.00 0.00 C ATOM 231 CD LYS A 26 5.168 -4.107 4.953 1.00 0.00 C ATOM 232 CE LYS A 26 5.543 -5.319 5.768 1.00 0.00 C ATOM 233 NZ LYS A 26 6.054 -4.919 7.093 1.00 0.00 N ATOM 0 H LYS A 26 2.664 -1.086 1.250 1.00 0.00 H new ATOM 0 HA LYS A 26 4.038 -3.720 1.203 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.197 -2.192 2.898 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.667 -2.066 3.743 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.479 -4.567 3.772 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.010 -4.692 2.930 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.104 -3.577 4.776 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.570 -3.484 5.619 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.674 -5.966 5.888 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.301 -5.898 5.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.925 -5.702 7.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.066 -4.689 7.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.532 -4.084 7.429 1.00 0.00 H new ATOM 238 N MET A 27 1.924 -4.719 2.309 1.00 0.00 N ATOM 239 CA MET A 27 0.636 -5.370 2.603 1.00 0.00 C ATOM 240 C MET A 27 -0.171 -5.572 1.350 1.00 0.00 C ATOM 241 O MET A 27 0.219 -5.069 0.301 1.00 0.00 O ATOM 242 CB MET A 27 -0.201 -4.560 3.559 1.00 0.00 C ATOM 243 CG MET A 27 0.597 -4.556 4.823 1.00 0.00 C ATOM 244 SD MET A 27 0.495 -6.047 5.826 1.00 0.00 S ATOM 245 CE MET A 27 -1.259 -5.999 6.112 1.00 0.00 C ATOM 0 H MET A 27 2.704 -5.376 2.319 1.00 0.00 H new ATOM 0 HA MET A 27 0.883 -6.330 3.056 1.00 0.00 H new ATOM 0 HB2 MET A 27 -0.365 -3.549 3.187 1.00 0.00 H new ATOM 0 HB3 MET A 27 -1.183 -5.008 3.708 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.643 -4.384 4.568 1.00 0.00 H new ATOM 0 HG3 MET A 27 0.274 -3.711 5.430 1.00 0.00 H new ATOM 0 HE1 MET A 27 -1.496 -6.563 7.014 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.579 -4.965 6.236 1.00 0.00 H new ATOM 0 HE3 MET A 27 -1.779 -6.440 5.261 1.00 0.00 H new ATOM 247 N TRP A 28 -1.244 -6.337 1.512 1.00 0.00 N ATOM 248 CA TRP A 28 -2.123 -6.724 0.393 1.00 0.00 C ATOM 249 C TRP A 28 -2.997 -7.904 0.764 1.00 0.00 C ATOM 250 O TRP A 28 -4.202 -7.918 0.553 1.00 0.00 O ATOM 251 CB TRP A 28 -1.310 -7.045 -0.867 1.00 0.00 C ATOM 252 CG TRP A 28 -2.118 -7.411 -2.088 1.00 0.00 C ATOM 253 CD1 TRP A 28 -2.745 -6.603 -2.935 1.00 0.00 C ATOM 254 CD2 TRP A 28 -2.311 -8.709 -2.502 1.00 0.00 C ATOM 255 NE1 TRP A 28 -3.316 -7.359 -3.880 1.00 0.00 N ATOM 256 CE2 TRP A 28 -3.079 -8.640 -3.643 1.00 0.00 C ATOM 257 CE3 TRP A 28 -1.923 -9.930 -1.984 1.00 0.00 C ATOM 258 CZ2 TRP A 28 -3.485 -9.797 -4.295 1.00 0.00 C ATOM 259 CZ3 TRP A 28 -2.281 -11.086 -2.662 1.00 0.00 C ATOM 260 CH2 TRP A 28 -3.056 -11.023 -3.812 1.00 0.00 C ATOM 0 H TRP A 28 -1.536 -6.710 2.415 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.768 -5.872 0.179 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.691 -6.181 -1.108 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.633 -7.869 -0.641 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.787 -5.526 -2.872 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.855 -7.001 -4.668 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.352 -9.983 -1.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.124 -9.742 -5.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.953 -12.046 -2.291 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.325 -11.931 -4.331 1.00 0.00 H new ATOM 268 N CYS A 29 -2.368 -8.815 1.468 1.00 0.00 N ATOM 269 CA CYS A 29 -3.003 -10.064 1.838 1.00 0.00 C ATOM 270 C CYS A 29 -2.973 -10.073 3.350 1.00 0.00 C ATOM 271 O CYS A 29 -2.367 -11.000 3.867 1.00 0.00 O ATOM 272 CB CYS A 29 -2.230 -11.262 1.255 1.00 0.00 C ATOM 273 SG CYS A 29 -3.148 -12.775 1.631 1.00 0.00 S ATOM 0 H CYS A 29 -1.409 -8.716 1.800 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.019 -10.147 1.451 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.112 -11.148 0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.228 -11.311 1.682 1.00 0.00 H new ATOM 275 N ASP A 30 -3.567 -9.041 3.975 1.00 0.00 N ATOM 276 CA ASP A 30 -3.704 -8.931 5.448 1.00 0.00 C ATOM 277 C ASP A 30 -2.710 -9.833 6.196 1.00 0.00 C ATOM 278 O ASP A 30 -1.592 -9.415 6.480 1.00 0.00 O ATOM 279 CB ASP A 30 -5.155 -9.250 5.849 1.00 0.00 C ATOM 280 CG ASP A 30 -5.689 -10.505 5.141 1.00 0.00 C ATOM 281 OD1 ASP A 30 -5.849 -10.474 3.906 1.00 0.00 O ATOM 282 OD2 ASP A 30 -5.799 -11.537 5.818 1.00 0.00 O ATOM 0 H ASP A 30 -3.971 -8.250 3.472 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.464 -7.908 5.737 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.209 -9.393 6.928 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.792 -8.399 5.608 1.00 0.00 H new ATOM 284 N ALA A 31 -3.078 -11.114 6.280 1.00 0.00 N ATOM 285 CA ALA A 31 -2.207 -12.183 6.781 1.00 0.00 C ATOM 286 C ALA A 31 -2.947 -13.523 6.798 1.00 0.00 C ATOM 287 O ALA A 31 -2.417 -14.541 7.222 1.00 0.00 O ATOM 288 CB ALA A 31 -1.834 -11.824 8.212 1.00 0.00 C ATOM 0 H ALA A 31 -4.001 -11.443 5.998 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.331 -12.277 6.139 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.184 -12.596 8.623 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.312 -10.867 8.223 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.738 -11.751 8.816 1.00 0.00 H new ATOM 290 N PHE A 32 -4.195 -13.490 6.367 1.00 0.00 N ATOM 291 CA PHE A 32 -5.063 -14.660 6.345 1.00 0.00 C ATOM 292 C PHE A 32 -5.313 -15.136 4.936 1.00 0.00 C ATOM 293 O PHE A 32 -5.947 -16.182 4.816 1.00 0.00 O ATOM 294 CB PHE A 32 -6.391 -14.352 7.033 1.00 0.00 C ATOM 295 CG PHE A 32 -6.153 -14.253 8.533 1.00 0.00 C ATOM 296 CD1 PHE A 32 -6.006 -15.418 9.274 1.00 0.00 C ATOM 297 CD2 PHE A 32 -6.083 -13.008 9.144 1.00 0.00 C ATOM 298 CE1 PHE A 32 -5.783 -15.337 10.642 1.00 0.00 C ATOM 299 CE2 PHE A 32 -5.872 -12.930 10.515 1.00 0.00 C ATOM 300 CZ PHE A 32 -5.720 -14.094 11.262 1.00 0.00 C ATOM 0 H PHE A 32 -4.642 -12.642 6.018 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.554 -15.457 6.887 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -6.805 -13.418 6.654 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -7.119 -15.134 6.817 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -6.065 -16.381 8.789 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -6.192 -12.107 8.558 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.659 -16.238 11.224 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.826 -11.966 11.001 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.552 -14.032 12.327 1.00 0.00 H new ATOM 307 N CYS A 33 -4.870 -14.347 3.941 1.00 0.00 N ATOM 308 CA CYS A 33 -5.052 -14.689 2.519 1.00 0.00 C ATOM 309 C CYS A 33 -6.373 -15.424 2.301 1.00 0.00 C ATOM 310 O CYS A 33 -6.419 -16.478 1.675 1.00 0.00 O ATOM 311 CB CYS A 33 -3.850 -15.506 1.988 1.00 0.00 C ATOM 312 SG CYS A 33 -2.267 -14.604 1.769 1.00 0.00 S ATOM 0 H CYS A 33 -4.382 -13.465 4.097 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.094 -13.762 1.948 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.676 -16.337 2.672 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.131 -15.937 1.027 1.00 0.00 H new ATOM 314 N SER A 34 -7.390 -14.937 3.016 1.00 0.00 N ATOM 315 CA SER A 34 -8.675 -15.636 3.058 1.00 0.00 C ATOM 316 C SER A 34 -9.541 -15.086 1.948 1.00 0.00 C ATOM 317 O SER A 34 -10.758 -15.082 2.118 1.00 0.00 O ATOM 318 CB SER A 34 -9.386 -15.420 4.400 1.00 0.00 C ATOM 319 OG SER A 34 -8.748 -16.185 5.415 1.00 0.00 O ATOM 0 H SER A 34 -7.351 -14.078 3.564 1.00 0.00 H new ATOM 0 HA SER A 34 -8.503 -16.705 2.936 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.369 -14.363 4.664 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.433 -15.711 4.317 1.00 0.00 H new ATOM 0 HG SER A 34 -7.802 -16.306 5.188 1.00 0.00 H new ATOM 322 N SER A 35 -8.883 -14.642 0.868 1.00 0.00 N ATOM 323 CA SER A 35 -9.526 -14.025 -0.306 1.00 0.00 C ATOM 324 C SER A 35 -9.517 -12.505 -0.168 1.00 0.00 C ATOM 325 O SER A 35 -8.911 -11.939 0.746 1.00 0.00 O ATOM 326 CB SER A 35 -10.969 -14.509 -0.549 1.00 0.00 C ATOM 327 OG SER A 35 -10.948 -15.918 -0.756 1.00 0.00 O ATOM 0 H SER A 35 -7.868 -14.702 0.782 1.00 0.00 H new ATOM 0 HA SER A 35 -8.940 -14.337 -1.171 1.00 0.00 H new ATOM 0 HB2 SER A 35 -11.600 -14.262 0.305 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.396 -14.006 -1.417 1.00 0.00 H new ATOM 0 HG SER A 35 -11.861 -16.240 -0.910 1.00 0.00 H new ATOM 330 N ARG A 36 -10.238 -11.868 -1.090 1.00 0.00 N ATOM 331 CA ARG A 36 -10.367 -10.402 -1.120 1.00 0.00 C ATOM 332 C ARG A 36 -8.966 -9.768 -1.216 1.00 0.00 C ATOM 333 O ARG A 36 -8.110 -10.252 -1.955 1.00 0.00 O ATOM 334 CB ARG A 36 -11.122 -9.946 0.141 1.00 0.00 C ATOM 335 CG ARG A 36 -12.431 -10.698 0.317 1.00 0.00 C ATOM 336 CD ARG A 36 -13.094 -10.176 1.576 1.00 0.00 C ATOM 337 NE ARG A 36 -14.300 -10.957 1.858 1.00 0.00 N ATOM 338 CZ ARG A 36 -15.062 -10.780 2.933 1.00 0.00 C ATOM 339 NH1 ARG A 36 -14.808 -9.817 3.815 1.00 0.00 N ATOM 340 NH2 ARG A 36 -16.094 -11.585 3.127 1.00 0.00 N ATOM 0 H ARG A 36 -10.748 -12.344 -1.834 1.00 0.00 H new ATOM 0 HA ARG A 36 -10.935 -10.079 -1.992 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.493 -10.101 1.017 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.323 -8.876 0.078 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.078 -10.547 -0.547 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.249 -11.770 0.396 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.403 -10.240 2.416 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -13.351 -9.124 1.454 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.571 -11.679 1.191 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.013 -9.193 3.674 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -15.408 -9.702 4.632 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -16.295 -12.327 2.457 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -16.689 -11.463 3.947 1.00 0.00 H new ATOM 347 N GLY A 37 -8.748 -8.747 -0.384 1.00 0.00 N ATOM 348 CA GLY A 37 -7.469 -8.030 -0.336 1.00 0.00 C ATOM 349 C GLY A 37 -7.694 -6.537 -0.533 1.00 0.00 C ATOM 350 O GLY A 37 -7.693 -6.021 -1.646 1.00 0.00 O ATOM 0 H GLY A 37 -9.446 -8.395 0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.980 -8.208 0.622 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.802 -8.410 -1.110 1.00 0.00 H new ATOM 352 N LYS A 38 -7.957 -5.886 0.592 1.00 0.00 N ATOM 353 CA LYS A 38 -8.126 -4.425 0.616 1.00 0.00 C ATOM 354 C LYS A 38 -7.506 -3.820 1.886 1.00 0.00 C ATOM 355 O LYS A 38 -7.790 -2.695 2.291 1.00 0.00 O ATOM 356 CB LYS A 38 -9.624 -4.133 0.553 1.00 0.00 C ATOM 357 CG LYS A 38 -9.852 -2.661 0.239 1.00 0.00 C ATOM 358 CD LYS A 38 -11.324 -2.355 0.410 1.00 0.00 C ATOM 359 CE LYS A 38 -11.477 -0.851 0.329 1.00 0.00 C ATOM 360 NZ LYS A 38 -12.880 -0.493 0.373 1.00 0.00 N ATOM 0 H LYS A 38 -8.059 -6.337 1.501 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.615 -3.973 -0.234 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.093 -4.754 -0.211 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.093 -4.388 1.503 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.256 -2.035 0.903 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.535 -2.438 -0.780 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.912 -2.845 -0.366 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.687 -2.728 1.368 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -10.946 -0.378 1.155 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.027 -0.480 -0.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.052 0.316 -0.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.455 -1.302 0.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.142 -0.235 1.346 1.00 0.00 H new ATOM 365 N VAL A 39 -6.657 -4.610 2.531 1.00 0.00 N ATOM 366 CA VAL A 39 -5.962 -4.183 3.753 1.00 0.00 C ATOM 367 C VAL A 39 -4.458 -4.170 3.479 1.00 0.00 C ATOM 368 O VAL A 39 -3.712 -5.078 3.853 1.00 0.00 O ATOM 369 CB VAL A 39 -6.330 -5.125 4.913 1.00 0.00 C ATOM 370 CG1 VAL A 39 -5.463 -4.887 6.157 1.00 0.00 C ATOM 371 CG2 VAL A 39 -7.784 -4.910 5.331 1.00 0.00 C ATOM 0 H VAL A 39 -6.428 -5.557 2.231 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.267 -3.177 4.042 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.165 -6.138 4.545 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.762 -5.576 6.946 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.415 -5.054 5.908 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.595 -3.861 6.502 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.030 -5.583 6.152 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.921 -3.878 5.654 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.440 -5.115 4.485 1.00 0.00 H new ATOM 373 N VAL A 40 -4.045 -3.100 2.825 1.00 0.00 N ATOM 374 CA VAL A 40 -2.627 -2.919 2.525 1.00 0.00 C ATOM 375 C VAL A 40 -2.062 -1.859 3.489 1.00 0.00 C ATOM 376 O VAL A 40 -2.704 -1.448 4.447 1.00 0.00 O ATOM 377 CB VAL A 40 -2.450 -2.582 1.036 1.00 0.00 C ATOM 378 CG1 VAL A 40 -1.015 -2.634 0.586 1.00 0.00 C ATOM 379 CG2 VAL A 40 -2.853 -3.700 0.115 1.00 0.00 C ATOM 0 H VAL A 40 -4.655 -2.352 2.494 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.056 -3.834 2.686 1.00 0.00 H new ATOM 0 HB VAL A 40 -2.990 -1.637 0.982 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -0.957 -2.387 -0.474 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.428 -1.916 1.159 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.619 -3.637 0.747 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.701 -3.392 -0.919 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.245 -4.581 0.324 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.905 -3.939 0.272 1.00 0.00 H new ATOM 381 N GLU A 41 -0.854 -1.419 3.205 1.00 0.00 N ATOM 382 CA GLU A 41 -0.104 -0.429 3.973 1.00 0.00 C ATOM 383 C GLU A 41 0.481 0.646 3.109 1.00 0.00 C ATOM 384 O GLU A 41 0.215 1.779 3.477 1.00 0.00 O ATOM 385 CB GLU A 41 1.087 -1.019 4.668 1.00 0.00 C ATOM 386 CG GLU A 41 0.622 -1.789 5.865 1.00 0.00 C ATOM 387 CD GLU A 41 -0.072 -1.068 6.961 1.00 0.00 C ATOM 388 OE1 GLU A 41 -1.299 -0.877 6.842 1.00 0.00 O ATOM 389 OE2 GLU A 41 0.718 -0.791 7.878 1.00 0.00 O ATOM 0 H GLU A 41 -0.337 -1.755 2.393 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.841 -0.040 4.675 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.633 -1.673 3.989 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.775 -0.230 4.972 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.048 -2.573 5.512 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.492 -2.284 6.296 1.00 0.00 H new ATOM 391 N LEU A 42 1.193 0.260 2.033 1.00 0.00 N ATOM 392 CA LEU A 42 1.576 1.209 0.968 1.00 0.00 C ATOM 393 C LEU A 42 1.147 2.650 1.189 1.00 0.00 C ATOM 394 O LEU A 42 0.133 3.130 0.831 1.00 0.00 O ATOM 395 CB LEU A 42 1.041 0.727 -0.359 1.00 0.00 C ATOM 396 CG LEU A 42 -0.408 0.474 -0.630 1.00 0.00 C ATOM 397 CD1 LEU A 42 -1.180 0.376 0.623 1.00 0.00 C ATOM 398 CD2 LEU A 42 -0.859 1.761 -1.111 1.00 0.00 C ATOM 0 H LEU A 42 1.513 -0.696 1.878 1.00 0.00 H new ATOM 0 HA LEU A 42 2.666 1.225 0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.368 1.454 -1.102 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.560 -0.207 -0.576 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.527 -0.412 -1.253 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.229 0.192 0.391 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.792 -0.445 1.226 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.090 1.309 1.180 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.922 1.709 -1.348 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.696 2.515 -0.341 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.300 2.031 -2.007 1.00 0.00 H new ATOM 400 N GLY A 43 1.892 3.295 2.013 1.00 0.00 N ATOM 401 CA GLY A 43 1.570 4.492 2.750 1.00 0.00 C ATOM 402 C GLY A 43 2.625 5.528 2.676 1.00 0.00 C ATOM 403 O GLY A 43 2.427 6.593 3.237 1.00 0.00 O ATOM 0 H GLY A 43 2.839 2.976 2.217 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.637 4.906 2.367 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.399 4.232 3.795 1.00 0.00 H new ATOM 405 N CYS A 44 3.766 4.980 2.296 1.00 0.00 N ATOM 406 CA CYS A 44 5.090 5.518 2.525 1.00 0.00 C ATOM 407 C CYS A 44 5.194 6.007 3.949 1.00 0.00 C ATOM 408 O CYS A 44 4.271 5.998 4.756 1.00 0.00 O ATOM 409 CB CYS A 44 5.348 6.517 1.449 1.00 0.00 C ATOM 410 SG CYS A 44 6.546 7.869 1.490 1.00 0.00 S ATOM 0 H CYS A 44 3.791 4.095 1.789 1.00 0.00 H new ATOM 0 HA CYS A 44 5.888 4.780 2.450 1.00 0.00 H new ATOM 0 HB2 CYS A 44 5.601 5.932 0.565 1.00 0.00 H new ATOM 0 HB3 CYS A 44 4.385 6.989 1.254 1.00 0.00 H new ATOM 412 N ALA A 45 6.430 6.242 4.291 1.00 0.00 N ATOM 413 CA ALA A 45 6.724 6.583 5.680 1.00 0.00 C ATOM 414 C ALA A 45 8.110 7.190 5.765 1.00 0.00 C ATOM 415 O ALA A 45 8.821 6.838 6.700 1.00 0.00 O ATOM 416 CB ALA A 45 6.606 5.321 6.557 1.00 0.00 C ATOM 0 H ALA A 45 7.233 6.209 3.663 1.00 0.00 H new ATOM 0 HA ALA A 45 6.007 7.317 6.047 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.826 5.576 7.594 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.593 4.923 6.488 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.315 4.569 6.210 1.00 0.00 H new ATOM 418 N ALA A 46 8.476 7.988 4.749 1.00 0.00 N ATOM 419 CA ALA A 46 9.770 8.704 4.650 1.00 0.00 C ATOM 420 C ALA A 46 10.347 8.480 3.249 1.00 0.00 C ATOM 421 O ALA A 46 10.001 9.194 2.313 1.00 0.00 O ATOM 422 CB ALA A 46 10.854 8.341 5.698 1.00 0.00 C ATOM 0 H ALA A 46 7.867 8.161 3.949 1.00 0.00 H new ATOM 0 HA ALA A 46 9.525 9.746 4.858 1.00 0.00 H new ATOM 0 HB1 ALA A 46 11.750 8.934 5.515 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.477 8.552 6.699 1.00 0.00 H new ATOM 0 HB3 ALA A 46 11.098 7.282 5.618 1.00 0.00 H new ATOM 424 N THR A 47 11.187 7.460 3.125 1.00 0.00 N ATOM 425 CA THR A 47 11.850 7.131 1.855 1.00 0.00 C ATOM 426 C THR A 47 11.799 5.626 1.630 1.00 0.00 C ATOM 427 O THR A 47 12.826 5.007 1.411 1.00 0.00 O ATOM 428 CB THR A 47 13.302 7.656 1.855 1.00 0.00 C ATOM 429 OG1 THR A 47 13.263 9.078 1.851 1.00 0.00 O ATOM 430 CG2 THR A 47 14.151 7.249 0.640 1.00 0.00 C ATOM 0 H THR A 47 11.432 6.836 3.894 1.00 0.00 H new ATOM 0 HA THR A 47 11.327 7.619 1.033 1.00 0.00 H new ATOM 0 HB THR A 47 13.765 7.216 2.739 1.00 0.00 H new ATOM 0 HG1 THR A 47 14.177 9.430 1.853 1.00 0.00 H new ATOM 0 HG21 THR A 47 15.152 7.669 0.739 1.00 0.00 H new ATOM 0 HG22 THR A 47 14.217 6.162 0.590 1.00 0.00 H new ATOM 0 HG23 THR A 47 13.687 7.627 -0.271 1.00 0.00 H new ATOM 433 N CYS A 48 10.632 5.016 1.805 1.00 0.00 N ATOM 434 CA CYS A 48 10.486 3.560 1.570 1.00 0.00 C ATOM 435 C CYS A 48 11.716 2.829 2.139 1.00 0.00 C ATOM 436 O CYS A 48 12.695 2.575 1.432 1.00 0.00 O ATOM 437 CB CYS A 48 10.357 3.196 0.079 1.00 0.00 C ATOM 438 SG CYS A 48 9.829 1.456 -0.240 1.00 0.00 S ATOM 0 H CYS A 48 9.778 5.487 2.104 1.00 0.00 H new ATOM 0 HA CYS A 48 9.566 3.253 2.068 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.639 3.871 -0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.317 3.366 -0.408 1.00 0.00 H new ATOM 440 N PRO A 49 11.695 2.604 3.447 1.00 0.00 N ATOM 441 CA PRO A 49 12.820 1.950 4.125 1.00 0.00 C ATOM 442 C PRO A 49 12.962 0.483 3.708 1.00 0.00 C ATOM 443 O PRO A 49 13.734 -0.247 4.326 1.00 0.00 O ATOM 444 CB PRO A 49 12.476 2.118 5.600 1.00 0.00 C ATOM 445 CG PRO A 49 10.947 2.157 5.648 1.00 0.00 C ATOM 446 CD PRO A 49 10.534 2.808 4.335 1.00 0.00 C ATOM 0 HA PRO A 49 13.788 2.382 3.874 1.00 0.00 H new ATOM 0 HB2 PRO A 49 12.869 1.292 6.193 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.907 3.034 6.004 1.00 0.00 H new ATOM 0 HG2 PRO A 49 10.528 1.155 5.742 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.592 2.732 6.503 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.635 2.346 3.927 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.316 3.868 4.468 1.00 0.00 H new ATOM 447 N SER A 50 12.109 0.060 2.769 1.00 0.00 N ATOM 448 CA SER A 50 12.075 -1.306 2.225 1.00 0.00 C ATOM 449 C SER A 50 11.269 -2.197 3.152 1.00 0.00 C ATOM 450 O SER A 50 10.335 -2.838 2.680 1.00 0.00 O ATOM 451 CB SER A 50 13.457 -1.952 2.065 1.00 0.00 C ATOM 452 OG SER A 50 14.191 -1.225 1.086 1.00 0.00 O ATOM 0 H SER A 50 11.405 0.671 2.355 1.00 0.00 H new ATOM 0 HA SER A 50 11.631 -1.216 1.234 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.989 -1.947 3.016 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.354 -2.994 1.763 1.00 0.00 H new ATOM 0 HG SER A 50 15.078 -1.628 0.976 1.00 0.00 H new ATOM 455 N LYS A 51 11.542 -2.083 4.458 1.00 0.00 N ATOM 456 CA LYS A 51 10.875 -2.881 5.500 1.00 0.00 C ATOM 457 C LYS A 51 11.363 -4.330 5.407 1.00 0.00 C ATOM 458 O LYS A 51 12.563 -4.590 5.368 1.00 0.00 O ATOM 459 CB LYS A 51 9.354 -2.795 5.337 1.00 0.00 C ATOM 460 CG LYS A 51 8.896 -1.355 5.374 1.00 0.00 C ATOM 461 CD LYS A 51 7.419 -1.414 5.098 1.00 0.00 C ATOM 462 CE LYS A 51 6.661 -1.771 6.378 1.00 0.00 C ATOM 463 NZ LYS A 51 5.206 -1.671 6.123 1.00 0.00 N ATOM 0 H LYS A 51 12.235 -1.431 4.826 1.00 0.00 H new ATOM 0 HA LYS A 51 11.124 -2.489 6.486 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.057 -3.253 4.393 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.865 -3.358 6.132 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.099 -0.900 6.343 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.415 -0.756 4.626 1.00 0.00 H new ATOM 0 HD2 LYS A 51 7.073 -0.453 4.717 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.214 -2.155 4.326 1.00 0.00 H new ATOM 0 HE2 LYS A 51 6.918 -2.781 6.698 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.948 -1.098 7.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.695 -2.298 6.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.894 -0.690 6.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.005 -1.954 5.143 1.00 0.00 H new ATOM 468 N LYS A 52 10.413 -5.245 5.474 1.00 0.00 N ATOM 469 CA LYS A 52 10.679 -6.667 5.426 1.00 0.00 C ATOM 470 C LYS A 52 9.901 -7.327 4.288 1.00 0.00 C ATOM 471 O LYS A 52 9.102 -6.670 3.624 1.00 0.00 O ATOM 472 CB LYS A 52 10.272 -7.189 6.801 1.00 0.00 C ATOM 473 CG LYS A 52 11.330 -6.813 7.825 1.00 0.00 C ATOM 474 CD LYS A 52 11.005 -7.524 9.125 1.00 0.00 C ATOM 475 CE LYS A 52 11.927 -6.992 10.212 1.00 0.00 C ATOM 476 NZ LYS A 52 11.663 -7.703 11.466 1.00 0.00 N ATOM 0 H LYS A 52 9.423 -5.016 5.564 1.00 0.00 H new ATOM 0 HA LYS A 52 11.725 -6.894 5.219 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.308 -6.770 7.089 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.152 -8.272 6.769 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.320 -7.101 7.472 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.346 -5.734 7.976 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.963 -7.357 9.397 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.136 -8.600 9.011 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.968 -7.125 9.918 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.768 -5.922 10.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.293 -7.340 12.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.673 -7.554 11.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.836 -8.720 11.332 1.00 0.00 H new ATOM 481 N PRO A 53 10.140 -8.626 4.107 1.00 0.00 N ATOM 482 CA PRO A 53 9.464 -9.411 3.078 1.00 0.00 C ATOM 483 C PRO A 53 8.013 -9.633 3.483 1.00 0.00 C ATOM 484 O PRO A 53 7.149 -8.917 2.980 1.00 0.00 O ATOM 485 CB PRO A 53 10.305 -10.684 2.994 1.00 0.00 C ATOM 486 CG PRO A 53 10.882 -10.885 4.396 1.00 0.00 C ATOM 487 CD PRO A 53 11.116 -9.460 4.848 1.00 0.00 C ATOM 0 HA PRO A 53 9.399 -8.939 2.098 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.697 -11.537 2.694 1.00 0.00 H new ATOM 0 HB3 PRO A 53 11.099 -10.582 2.254 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.188 -11.412 5.051 1.00 0.00 H new ATOM 0 HG3 PRO A 53 11.805 -11.464 4.378 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.972 -9.364 5.924 1.00 0.00 H new ATOM 0 HD3 PRO A 53 12.138 -9.146 4.634 1.00 0.00 H new ATOM 488 N TYR A 54 7.817 -10.513 4.479 1.00 0.00 N ATOM 489 CA TYR A 54 6.501 -10.930 4.998 1.00 0.00 C ATOM 490 C TYR A 54 5.481 -10.950 3.857 1.00 0.00 C ATOM 491 O TYR A 54 5.903 -11.011 2.717 1.00 0.00 O ATOM 492 CB TYR A 54 6.104 -9.952 6.109 1.00 0.00 C ATOM 493 CG TYR A 54 4.732 -10.291 6.698 1.00 0.00 C ATOM 494 CD1 TYR A 54 4.581 -11.437 7.462 1.00 0.00 C ATOM 495 CD2 TYR A 54 3.620 -9.527 6.347 1.00 0.00 C ATOM 496 CE1 TYR A 54 3.321 -11.814 7.896 1.00 0.00 C ATOM 497 CE2 TYR A 54 2.354 -9.923 6.761 1.00 0.00 C ATOM 498 CZ TYR A 54 2.217 -11.061 7.531 1.00 0.00 C ATOM 499 OH TYR A 54 1.003 -11.403 7.993 1.00 0.00 O ATOM 0 H TYR A 54 8.592 -10.968 4.961 1.00 0.00 H new ATOM 0 HA TYR A 54 6.538 -11.938 5.411 1.00 0.00 H new ATOM 0 HB2 TYR A 54 6.855 -9.974 6.899 1.00 0.00 H new ATOM 0 HB3 TYR A 54 6.089 -8.937 5.712 1.00 0.00 H new ATOM 0 HD1 TYR A 54 5.443 -12.035 7.718 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.742 -8.631 5.756 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.200 -12.690 8.516 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.485 -9.346 6.483 1.00 0.00 H new ATOM 0 HH TYR A 54 0.835 -10.944 8.842 1.00 0.00 H new ATOM 506 N GLU A 55 4.195 -10.946 4.175 1.00 0.00 N ATOM 507 CA GLU A 55 3.080 -10.868 3.232 1.00 0.00 C ATOM 508 C GLU A 55 3.524 -10.277 1.883 1.00 0.00 C ATOM 509 O GLU A 55 4.171 -10.930 1.076 1.00 0.00 O ATOM 510 CB GLU A 55 1.956 -10.014 3.831 1.00 0.00 C ATOM 511 CG GLU A 55 0.608 -10.547 3.414 1.00 0.00 C ATOM 512 CD GLU A 55 0.540 -10.458 1.902 1.00 0.00 C ATOM 513 OE1 GLU A 55 0.137 -9.360 1.474 1.00 0.00 O ATOM 514 OE2 GLU A 55 0.919 -11.432 1.224 1.00 0.00 O ATOM 0 H GLU A 55 3.881 -11.000 5.144 1.00 0.00 H new ATOM 0 HA GLU A 55 2.717 -11.880 3.051 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.032 -10.012 4.918 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.062 -8.980 3.503 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.483 -11.578 3.745 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.194 -9.966 3.870 1.00 0.00 H new ATOM 516 N GLU A 56 3.126 -9.048 1.629 1.00 0.00 N ATOM 517 CA GLU A 56 3.462 -8.379 0.380 1.00 0.00 C ATOM 518 C GLU A 56 4.177 -7.095 0.719 1.00 0.00 C ATOM 519 O GLU A 56 3.888 -6.495 1.754 1.00 0.00 O ATOM 520 CB GLU A 56 2.194 -8.078 -0.408 1.00 0.00 C ATOM 521 CG GLU A 56 1.603 -9.365 -0.981 1.00 0.00 C ATOM 522 CD GLU A 56 2.489 -9.964 -2.057 1.00 0.00 C ATOM 523 OE1 GLU A 56 3.404 -10.735 -1.704 1.00 0.00 O ATOM 524 OE2 GLU A 56 2.236 -9.577 -3.214 1.00 0.00 O ATOM 0 H GLU A 56 2.567 -8.486 2.271 1.00 0.00 H new ATOM 0 HA GLU A 56 4.100 -9.017 -0.232 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.464 -7.592 0.239 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.418 -7.382 -1.216 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.465 -10.090 -0.179 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.617 -9.158 -1.396 1.00 0.00 H new ATOM 526 N VAL A 57 5.025 -6.687 -0.207 1.00 0.00 N ATOM 527 CA VAL A 57 5.845 -5.467 -0.056 1.00 0.00 C ATOM 528 C VAL A 57 6.303 -5.057 -1.455 1.00 0.00 C ATOM 529 O VAL A 57 5.984 -5.708 -2.449 1.00 0.00 O ATOM 530 CB VAL A 57 7.071 -5.745 0.848 1.00 0.00 C ATOM 531 CG1 VAL A 57 8.114 -4.629 0.970 1.00 0.00 C ATOM 532 CG2 VAL A 57 6.666 -5.932 2.290 1.00 0.00 C ATOM 0 H VAL A 57 5.175 -7.180 -1.087 1.00 0.00 H new ATOM 0 HA VAL A 57 5.266 -4.671 0.412 1.00 0.00 H new ATOM 0 HB VAL A 57 7.493 -6.616 0.347 1.00 0.00 H new ATOM 0 HG11 VAL A 57 8.918 -4.953 1.631 1.00 0.00 H new ATOM 0 HG12 VAL A 57 8.522 -4.403 -0.015 1.00 0.00 H new ATOM 0 HG13 VAL A 57 7.644 -3.735 1.381 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.552 -6.125 2.895 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.171 -5.029 2.649 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.982 -6.777 2.369 1.00 0.00 H new ATOM 534 N THR A 58 6.995 -3.931 -1.502 1.00 0.00 N ATOM 535 CA THR A 58 7.633 -3.405 -2.717 1.00 0.00 C ATOM 536 C THR A 58 8.272 -2.053 -2.383 1.00 0.00 C ATOM 537 O THR A 58 8.402 -1.745 -1.203 1.00 0.00 O ATOM 538 CB THR A 58 6.550 -3.292 -3.784 1.00 0.00 C ATOM 539 OG1 THR A 58 7.028 -2.742 -4.998 1.00 0.00 O ATOM 540 CG2 THR A 58 5.516 -2.357 -3.271 1.00 0.00 C ATOM 0 H THR A 58 7.137 -3.338 -0.684 1.00 0.00 H new ATOM 0 HA THR A 58 8.423 -4.055 -3.092 1.00 0.00 H new ATOM 0 HB THR A 58 6.176 -4.296 -3.984 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.523 -1.929 -5.210 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.722 -2.251 -4.010 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.098 -2.750 -2.344 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.968 -1.383 -3.082 1.00 0.00 H new ATOM 543 N CYS A 59 8.382 -1.207 -3.401 1.00 0.00 N ATOM 544 CA CYS A 59 8.989 0.122 -3.338 1.00 0.00 C ATOM 545 C CYS A 59 9.015 0.701 -4.751 1.00 0.00 C ATOM 546 O CYS A 59 9.751 0.243 -5.624 1.00 0.00 O ATOM 547 CB CYS A 59 10.425 0.013 -2.810 1.00 0.00 C ATOM 548 SG CYS A 59 10.680 -0.238 -1.011 1.00 0.00 S ATOM 0 H CYS A 59 8.037 -1.436 -4.333 1.00 0.00 H new ATOM 0 HA CYS A 59 8.414 0.764 -2.671 1.00 0.00 H new ATOM 0 HB2 CYS A 59 10.908 -0.813 -3.332 1.00 0.00 H new ATOM 0 HB3 CYS A 59 10.953 0.923 -3.096 1.00 0.00 H new ATOM 550 N CYS A 60 8.151 1.680 -4.954 1.00 0.00 N ATOM 551 CA CYS A 60 8.107 2.374 -6.249 1.00 0.00 C ATOM 552 C CYS A 60 8.573 3.787 -6.044 1.00 0.00 C ATOM 553 O CYS A 60 9.202 4.040 -5.011 1.00 0.00 O ATOM 554 CB CYS A 60 6.692 2.371 -6.767 1.00 0.00 C ATOM 555 SG CYS A 60 6.286 0.594 -6.954 1.00 0.00 S ATOM 0 H CYS A 60 7.480 2.014 -4.262 1.00 0.00 H new ATOM 0 HA CYS A 60 8.750 1.873 -6.972 1.00 0.00 H new ATOM 0 HB2 CYS A 60 6.012 2.864 -6.072 1.00 0.00 H new ATOM 0 HB3 CYS A 60 6.615 2.899 -7.717 1.00 0.00 H new ATOM 557 N SER A 61 8.125 4.663 -6.957 1.00 0.00 N ATOM 558 CA SER A 61 8.529 6.066 -7.006 1.00 0.00 C ATOM 559 C SER A 61 8.540 6.683 -8.390 1.00 0.00 C ATOM 560 O SER A 61 9.471 7.353 -8.840 1.00 0.00 O ATOM 561 CB SER A 61 9.968 6.100 -6.626 1.00 0.00 C ATOM 562 OG SER A 61 11.003 5.499 -7.354 1.00 0.00 O ATOM 0 H SER A 61 7.463 4.407 -7.690 1.00 0.00 H new ATOM 0 HA SER A 61 7.823 6.603 -6.373 1.00 0.00 H new ATOM 0 HB2 SER A 61 10.232 7.154 -6.544 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.023 5.679 -5.622 1.00 0.00 H new ATOM 0 HG SER A 61 11.093 5.944 -8.222 1.00 0.00 H new ATOM 565 N THR A 62 7.448 6.440 -9.070 1.00 0.00 N ATOM 566 CA THR A 62 7.326 6.925 -10.451 1.00 0.00 C ATOM 567 C THR A 62 5.948 7.522 -10.640 1.00 0.00 C ATOM 568 O THR A 62 5.353 7.284 -11.676 1.00 0.00 O ATOM 569 CB THR A 62 7.590 5.792 -11.468 1.00 0.00 C ATOM 570 OG1 THR A 62 8.962 5.438 -11.381 1.00 0.00 O ATOM 571 CG2 THR A 62 7.373 6.111 -12.958 1.00 0.00 C ATOM 0 H THR A 62 6.642 5.925 -8.716 1.00 0.00 H new ATOM 0 HA THR A 62 8.079 7.692 -10.631 1.00 0.00 H new ATOM 0 HB THR A 62 6.865 5.026 -11.193 1.00 0.00 H new ATOM 0 HG1 THR A 62 9.155 4.718 -12.017 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.595 5.227 -13.555 1.00 0.00 H new ATOM 0 HG22 THR A 62 6.337 6.407 -13.119 1.00 0.00 H new ATOM 0 HG23 THR A 62 8.034 6.925 -13.256 1.00 0.00 H new ATOM 574 N ASP A 63 5.419 8.187 -9.613 1.00 0.00 N ATOM 575 CA ASP A 63 4.068 8.786 -9.636 1.00 0.00 C ATOM 576 C ASP A 63 3.143 7.951 -8.770 1.00 0.00 C ATOM 577 O ASP A 63 2.096 8.437 -8.406 1.00 0.00 O ATOM 578 CB ASP A 63 3.424 8.837 -11.028 1.00 0.00 C ATOM 579 CG ASP A 63 2.247 9.710 -11.213 1.00 0.00 C ATOM 580 OD1 ASP A 63 1.174 9.195 -10.853 1.00 0.00 O ATOM 581 OD2 ASP A 63 2.511 10.823 -11.700 1.00 0.00 O ATOM 0 H ASP A 63 5.912 8.331 -8.732 1.00 0.00 H new ATOM 0 HA ASP A 63 4.196 9.808 -9.280 1.00 0.00 H new ATOM 0 HB2 ASP A 63 4.188 9.151 -11.739 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.134 7.822 -11.300 1.00 0.00 H new ATOM 583 N LYS A 64 3.406 6.663 -8.636 1.00 0.00 N ATOM 584 CA LYS A 64 2.562 5.759 -7.843 1.00 0.00 C ATOM 585 C LYS A 64 3.039 4.342 -8.075 1.00 0.00 C ATOM 586 O LYS A 64 3.952 4.162 -8.878 1.00 0.00 O ATOM 587 CB LYS A 64 1.117 5.842 -8.305 1.00 0.00 C ATOM 588 CG LYS A 64 0.200 5.107 -7.368 1.00 0.00 C ATOM 589 CD LYS A 64 -1.122 5.486 -7.948 1.00 0.00 C ATOM 590 CE LYS A 64 -1.950 4.275 -7.723 1.00 0.00 C ATOM 591 NZ LYS A 64 -3.419 4.478 -7.711 1.00 0.00 N ATOM 0 H LYS A 64 4.208 6.206 -9.070 1.00 0.00 H new ATOM 0 HA LYS A 64 2.627 6.040 -6.792 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.813 6.887 -8.369 1.00 0.00 H new ATOM 0 HB3 LYS A 64 1.029 5.422 -9.307 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.367 4.030 -7.381 1.00 0.00 H new ATOM 0 HG3 LYS A 64 0.311 5.435 -6.334 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -1.544 6.360 -7.452 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.042 5.728 -9.008 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.711 3.548 -8.499 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -1.658 3.832 -6.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -3.838 3.934 -6.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -3.629 5.488 -7.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -3.822 4.155 -8.614 1.00 0.00 H new ATOM 596 N CYS A 65 2.497 3.438 -7.255 1.00 0.00 N ATOM 597 CA CYS A 65 2.683 1.991 -7.372 1.00 0.00 C ATOM 598 C CYS A 65 2.345 1.317 -6.059 1.00 0.00 C ATOM 599 O CYS A 65 3.162 0.703 -5.374 1.00 0.00 O ATOM 600 CB CYS A 65 4.124 1.761 -7.629 1.00 0.00 C ATOM 601 SG CYS A 65 4.641 0.100 -8.036 1.00 0.00 S ATOM 0 H CYS A 65 1.901 3.700 -6.470 1.00 0.00 H new ATOM 0 HA CYS A 65 2.047 1.594 -8.163 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.428 2.416 -8.446 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.677 2.077 -6.744 1.00 0.00 H new ATOM 603 N ASN A 66 1.140 1.640 -5.656 1.00 0.00 N ATOM 604 CA ASN A 66 0.575 1.062 -4.455 1.00 0.00 C ATOM 605 C ASN A 66 -0.941 1.090 -4.498 1.00 0.00 C ATOM 606 O ASN A 66 -1.563 1.565 -3.582 1.00 0.00 O ATOM 607 CB ASN A 66 1.245 1.835 -3.341 1.00 0.00 C ATOM 608 CG ASN A 66 0.836 3.280 -3.317 1.00 0.00 C ATOM 609 OD1 ASN A 66 0.029 3.879 -2.626 1.00 0.00 O ATOM 610 ND2 ASN A 66 1.393 3.870 -4.300 1.00 0.00 N ATOM 0 H ASN A 66 0.530 2.299 -6.140 1.00 0.00 H new ATOM 0 HA ASN A 66 0.765 -0.002 -4.316 1.00 0.00 H new ATOM 0 HB2 ASN A 66 0.998 1.375 -2.384 1.00 0.00 H new ATOM 0 HB3 ASN A 66 2.327 1.769 -3.457 1.00 0.00 H new ATOM 0 HD21 ASN A 66 1.164 4.842 -4.508 1.00 0.00 H new ATOM 0 HD22 ASN A 66 2.068 3.370 -4.879 1.00 0.00 H new ATOM 614 N PRO A 67 -1.507 0.620 -5.604 1.00 0.00 N ATOM 615 CA PRO A 67 -2.925 0.519 -5.844 1.00 0.00 C ATOM 616 C PRO A 67 -3.649 -0.402 -4.912 1.00 0.00 C ATOM 617 O PRO A 67 -3.191 -0.609 -3.784 1.00 0.00 O ATOM 618 CB PRO A 67 -3.157 0.514 -7.336 1.00 0.00 C ATOM 619 CG PRO A 67 -1.975 -0.349 -7.718 1.00 0.00 C ATOM 620 CD PRO A 67 -0.854 0.028 -6.764 1.00 0.00 C ATOM 0 HA PRO A 67 -3.481 1.400 -5.524 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.115 0.076 -7.618 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.119 1.510 -7.778 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.221 -1.407 -7.632 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.682 -0.173 -8.753 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.270 -0.848 -6.480 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.165 0.734 -7.228 1.00 0.00 H new ATOM 621 N HIS A 68 -4.779 -0.864 -5.420 1.00 0.00 N ATOM 622 CA HIS A 68 -5.581 -1.839 -4.690 1.00 0.00 C ATOM 623 C HIS A 68 -6.927 -2.011 -5.370 1.00 0.00 C ATOM 624 O HIS A 68 -7.678 -1.045 -5.518 1.00 0.00 O ATOM 625 CB HIS A 68 -5.808 -1.453 -3.216 1.00 0.00 C ATOM 626 CG HIS A 68 -5.919 0.085 -3.075 1.00 0.00 C ATOM 627 ND1 HIS A 68 -6.566 0.837 -2.149 1.00 0.00 N flip ATOM 628 CD2 HIS A 68 -5.589 1.186 -3.634 1.00 0.00 C flip ATOM 629 CE1 HIS A 68 -7.059 1.987 -2.417 1.00 0.00 C flip ATOM 630 NE2 HIS A 68 -6.226 2.321 -3.249 1.00 0.00 N flip ATOM 0 H HIS A 68 -5.161 -0.586 -6.324 1.00 0.00 H new ATOM 0 HA HIS A 68 -5.020 -2.773 -4.700 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -6.717 -1.926 -2.845 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -4.984 -1.823 -2.605 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -4.822 1.213 -4.394 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -7.929 2.498 -2.033 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -6.046 3.266 -3.587 1.00 0.00 H new ATOM 633 N PRO A 69 -7.167 -3.240 -5.813 1.00 0.00 N ATOM 634 CA PRO A 69 -8.416 -3.591 -6.500 1.00 0.00 C ATOM 635 C PRO A 69 -9.562 -3.645 -5.491 1.00 0.00 C ATOM 636 O PRO A 69 -9.363 -3.216 -4.360 1.00 0.00 O ATOM 637 CB PRO A 69 -8.093 -4.947 -7.116 1.00 0.00 C ATOM 638 CG PRO A 69 -7.062 -5.580 -6.178 1.00 0.00 C ATOM 639 CD PRO A 69 -6.266 -4.400 -5.638 1.00 0.00 C ATOM 0 HA PRO A 69 -8.742 -2.876 -7.255 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -8.986 -5.567 -7.194 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.693 -4.836 -8.124 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.545 -6.135 -5.374 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.420 -6.283 -6.709 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -6.002 -4.544 -4.590 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.333 -4.265 -6.186 1.00 0.00 H new ATOM 640 N LYS A 70 -10.695 -4.217 -5.912 1.00 0.00 N ATOM 641 CA LYS A 70 -11.878 -4.401 -5.057 1.00 0.00 C ATOM 642 C LYS A 70 -12.275 -3.046 -4.469 1.00 0.00 C ATOM 643 O LYS A 70 -13.030 -2.296 -5.088 1.00 0.00 O ATOM 644 CB LYS A 70 -11.583 -5.430 -3.958 1.00 0.00 C ATOM 645 CG LYS A 70 -12.870 -5.753 -3.209 1.00 0.00 C ATOM 646 CD LYS A 70 -12.549 -6.619 -2.005 1.00 0.00 C ATOM 647 CE LYS A 70 -13.847 -6.958 -1.286 1.00 0.00 C ATOM 648 NZ LYS A 70 -13.536 -7.681 -0.054 1.00 0.00 N ATOM 0 H LYS A 70 -10.820 -4.568 -6.861 1.00 0.00 H new ATOM 0 HA LYS A 70 -12.711 -4.786 -5.645 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -11.167 -6.337 -4.396 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -10.836 -5.037 -3.268 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -13.358 -4.833 -2.889 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -13.567 -6.271 -3.868 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -12.043 -7.531 -2.320 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -11.871 -6.094 -1.332 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -14.400 -6.047 -1.058 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -14.485 -7.566 -1.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -14.164 -7.355 0.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -13.675 -8.700 -0.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -12.547 -7.502 0.213 1.00 0.00 H new ATOM 653 N GLN A 71 -11.713 -2.739 -3.308 1.00 0.00 N ATOM 654 CA GLN A 71 -11.945 -1.446 -2.689 1.00 0.00 C ATOM 655 C GLN A 71 -13.408 -1.353 -2.302 1.00 0.00 C ATOM 656 O GLN A 71 -14.071 -2.366 -2.071 1.00 0.00 O ATOM 657 CB GLN A 71 -11.575 -0.284 -3.617 1.00 0.00 C ATOM 658 CG GLN A 71 -10.100 -0.217 -3.783 1.00 0.00 C ATOM 659 CD GLN A 71 -9.637 0.240 -2.462 1.00 0.00 C ATOM 660 OE1 GLN A 71 -8.496 -0.340 -2.304 1.00 0.00 O flip ATOM 661 NE2 GLN A 71 -10.017 0.713 -1.433 1.00 0.00 N flip ATOM 0 H GLN A 71 -11.100 -3.362 -2.782 1.00 0.00 H new ATOM 0 HA GLN A 71 -11.306 -1.366 -1.809 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -12.053 -0.416 -4.588 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -11.946 0.654 -3.204 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.679 -1.188 -4.044 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -9.814 0.477 -4.573 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -10.908 1.207 -1.397 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -9.450 0.623 -0.590 1.00 0.00 H new ATOM 665 N ARG A 72 -13.834 -0.119 -2.092 1.00 0.00 N ATOM 666 CA ARG A 72 -15.220 0.146 -1.746 1.00 0.00 C ATOM 667 C ARG A 72 -15.625 1.476 -2.343 1.00 0.00 C ATOM 668 O ARG A 72 -15.025 2.511 -2.034 1.00 0.00 O ATOM 669 CB ARG A 72 -15.455 0.251 -0.254 1.00 0.00 C ATOM 670 CG ARG A 72 -16.824 -0.246 0.159 1.00 0.00 C ATOM 671 CD ARG A 72 -16.962 -0.126 1.671 1.00 0.00 C ATOM 672 NE ARG A 72 -15.907 -0.869 2.385 1.00 0.00 N ATOM 673 CZ ARG A 72 -15.316 -0.451 3.503 1.00 0.00 C ATOM 674 NH1 ARG A 72 -15.675 0.687 4.092 1.00 0.00 N ATOM 675 NH2 ARG A 72 -14.369 -1.195 4.052 1.00 0.00 N ATOM 0 H ARG A 72 -13.244 0.711 -2.155 1.00 0.00 H new ATOM 0 HA ARG A 72 -15.801 -0.692 -2.132 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -14.691 -0.323 0.271 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -15.342 1.290 0.055 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -17.601 0.336 -0.337 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -16.957 -1.283 -0.150 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -16.921 0.925 1.956 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -17.939 -0.501 1.976 1.00 0.00 H new ATOM 0 HE ARG A 72 -15.610 -1.764 1.996 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -16.417 1.259 3.688 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -15.208 0.988 4.948 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -14.099 -2.078 3.619 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -13.909 -0.885 4.908 1.00 0.00 H new ATOM 682 N PRO A 73 -16.702 1.418 -3.118 1.00 0.00 N ATOM 683 CA PRO A 73 -17.277 2.608 -3.756 1.00 0.00 C ATOM 684 C PRO A 73 -18.046 3.485 -2.750 1.00 0.00 C ATOM 685 O PRO A 73 -19.125 3.994 -3.039 1.00 0.00 O ATOM 686 CB PRO A 73 -18.157 2.004 -4.848 1.00 0.00 C ATOM 687 CG PRO A 73 -18.623 0.660 -4.284 1.00 0.00 C ATOM 688 CD PRO A 73 -17.447 0.182 -3.447 1.00 0.00 C ATOM 0 HA PRO A 73 -16.536 3.298 -4.160 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -19.004 2.651 -5.075 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -17.600 1.871 -5.775 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -19.523 0.772 -3.680 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -18.859 -0.046 -5.080 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -17.783 -0.331 -2.546 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -16.825 -0.521 -4.001 1.00 0.00 H new ATOM 689 N GLY A 74 -17.465 3.624 -1.553 1.00 0.00 N ATOM 690 CA GLY A 74 -18.080 4.376 -0.443 1.00 0.00 C ATOM 691 C GLY A 74 -17.459 4.015 0.913 1.00 0.00 C ATOM 692 O GLY A 74 -18.116 3.267 1.666 1.00 0.00 O ATOM 693 OXT GLY A 74 -16.321 4.471 1.150 1.00 99.99 O ATOM 0 H GLY A 74 -16.557 3.221 -1.322 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -17.963 5.445 -0.621 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -19.150 4.172 -0.417 1.00 0.00 H new