USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 490 hydrogens (7 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 NoAdj-H: A 11 ABA HN2 : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 11 ABA H : A 11 ABA N : A 10 ARG C :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 60 ZNZN :(H bumps) USER MOD NoAdj-H: A 48 HIS HE2 : A 48 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 61 ZNZN :(H bumps) USER MOD Set 1.1: A 41 THR OG1 : rot 168:sc= 0.424 USER MOD Set 1.2: A 44 ASN : amide:sc= 0.448 X(o=0.87,f=0.4) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -5.76 X(o=-8.2,f=-8.2!) USER MOD Set 2.2: A 38 SER OG : rot -155:sc= -2.41 USER MOD Set 3.1: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 49 MET CE :methyl 180:sc= -0.484 (180deg=-0.484) USER MOD Single : A 1 LYS N :NH3+ 180:sc= -1.31 (180deg=-1.31) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -159:sc= -0.075 (180deg=-0.921) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.373 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.196) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -108:sc= 0.316 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -1.07 X(o=-1.1,f=-0.83) USER MOD Single : A 40 LYS NZ :NH3+ -157:sc= -0.0556 (180deg=-0.38) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.00179 USER MOD Single : A 47 LYS NZ :NH3+ -148:sc= -0.162 (180deg=-0.757) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 54:sc= -0.206! USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot -54:sc= 0.499 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.271 -3.589 -9.723 1.00 0.00 N ATOM 2 CA LYS A 1 -9.635 -3.963 -10.173 1.00 0.00 C ATOM 3 C LYS A 1 -10.676 -3.370 -9.232 1.00 0.00 C ATOM 4 O LYS A 1 -10.750 -3.733 -8.075 1.00 0.00 O ATOM 5 CB LYS A 1 -9.788 -5.492 -10.167 1.00 0.00 C ATOM 6 CG LYS A 1 -8.467 -6.128 -9.726 1.00 0.00 C ATOM 7 CD LYS A 1 -8.619 -7.651 -9.726 1.00 0.00 C ATOM 8 CE LYS A 1 -7.341 -8.283 -9.169 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.431 -9.770 -9.216 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.567 -3.998 -10.371 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.178 -2.553 -9.720 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.110 -3.954 -8.762 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.783 -3.577 -11.182 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.591 -5.787 -9.491 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.062 -5.846 -11.161 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.663 -5.830 -10.399 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.195 -5.777 -8.730 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.477 -7.943 -9.121 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.806 -8.010 -10.738 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.480 -7.946 -9.747 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.184 -7.955 -8.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.556 -10.183 -8.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.241 -10.087 -8.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.559 -10.079 -10.201 1.00 0.00 H new ATOM 25 N TYR A 2 -11.464 -2.463 -9.745 1.00 0.00 N ATOM 26 CA TYR A 2 -12.504 -1.838 -8.892 1.00 0.00 C ATOM 27 C TYR A 2 -13.822 -2.594 -9.000 1.00 0.00 C ATOM 28 O TYR A 2 -14.880 -1.997 -9.079 1.00 0.00 O ATOM 29 CB TYR A 2 -12.725 -0.402 -9.373 1.00 0.00 C ATOM 30 CG TYR A 2 -11.410 0.374 -9.275 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.975 0.866 -8.061 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.643 0.596 -10.400 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.791 1.569 -7.973 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.458 1.300 -10.313 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.024 1.791 -9.099 1.00 0.00 C ATOM 36 OH TYR A 2 -7.839 2.495 -9.012 1.00 0.00 O ATOM 0 H TYR A 2 -11.430 -2.133 -10.710 1.00 0.00 H new ATOM 0 HA TYR A 2 -12.171 -1.860 -7.854 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -13.084 -0.403 -10.402 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.492 0.082 -8.768 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.566 0.699 -7.173 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.972 0.216 -11.356 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.462 1.948 -7.017 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.867 1.467 -11.201 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.429 2.556 -9.900 1.00 0.00 H new ATOM 46 N ILE A 3 -13.728 -3.898 -9.009 1.00 0.00 N ATOM 47 CA ILE A 3 -14.955 -4.728 -9.110 1.00 0.00 C ATOM 48 C ILE A 3 -15.305 -5.318 -7.747 1.00 0.00 C ATOM 49 O ILE A 3 -14.668 -6.248 -7.296 1.00 0.00 O ATOM 50 CB ILE A 3 -14.678 -5.875 -10.090 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.812 -5.375 -11.527 1.00 0.00 C ATOM 52 CG2 ILE A 3 -15.721 -6.979 -9.862 1.00 0.00 C ATOM 53 CD1 ILE A 3 -13.800 -4.255 -11.774 1.00 0.00 C ATOM 0 H ILE A 3 -12.853 -4.420 -8.951 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.786 -4.113 -9.455 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.669 -6.254 -9.927 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.642 -6.194 -12.226 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -15.824 -5.011 -11.704 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.537 -7.802 -10.552 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -15.648 -7.342 -8.837 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.720 -6.577 -10.035 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.895 -3.898 -12.799 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.992 -3.433 -11.084 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.791 -4.635 -11.614 1.00 0.00 H new ATOM 65 N CYS A 4 -16.308 -4.767 -7.101 1.00 0.00 N ATOM 66 CA CYS A 4 -16.676 -5.313 -5.773 1.00 0.00 C ATOM 67 C CYS A 4 -16.867 -6.819 -5.846 1.00 0.00 C ATOM 68 O CYS A 4 -17.713 -7.310 -6.565 1.00 0.00 O ATOM 69 CB CYS A 4 -17.985 -4.686 -5.291 1.00 0.00 C ATOM 70 SG CYS A 4 -18.836 -5.563 -3.964 1.00 0.00 S ATOM 0 H CYS A 4 -16.870 -3.983 -7.433 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.868 -5.079 -5.080 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.777 -3.671 -4.954 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.662 -4.607 -6.141 1.00 0.00 H new ATOM 75 N GLU A 5 -16.086 -7.518 -5.082 1.00 0.00 N ATOM 76 CA GLU A 5 -16.187 -8.996 -5.077 1.00 0.00 C ATOM 77 C GLU A 5 -17.561 -9.475 -4.610 1.00 0.00 C ATOM 78 O GLU A 5 -17.932 -10.608 -4.846 1.00 0.00 O ATOM 79 CB GLU A 5 -15.126 -9.544 -4.112 1.00 0.00 C ATOM 80 CG GLU A 5 -13.738 -9.120 -4.597 1.00 0.00 C ATOM 81 CD GLU A 5 -13.118 -8.160 -3.579 1.00 0.00 C ATOM 82 OE1 GLU A 5 -13.504 -7.003 -3.621 1.00 0.00 O ATOM 83 OE2 GLU A 5 -12.294 -8.637 -2.817 1.00 0.00 O ATOM 0 H GLU A 5 -15.379 -7.128 -4.458 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.034 -9.354 -6.095 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.303 -9.167 -3.105 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.190 -10.631 -4.061 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.101 -9.996 -4.723 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.812 -8.637 -5.571 1.00 0.00 H new ATOM 90 N GLU A 6 -18.296 -8.612 -3.961 1.00 0.00 N ATOM 91 CA GLU A 6 -19.633 -9.020 -3.483 1.00 0.00 C ATOM 92 C GLU A 6 -20.714 -8.726 -4.521 1.00 0.00 C ATOM 93 O GLU A 6 -21.275 -9.630 -5.108 1.00 0.00 O ATOM 94 CB GLU A 6 -19.946 -8.239 -2.198 1.00 0.00 C ATOM 95 CG GLU A 6 -21.042 -8.972 -1.424 1.00 0.00 C ATOM 96 CD GLU A 6 -20.433 -10.175 -0.701 1.00 0.00 C ATOM 97 OE1 GLU A 6 -19.443 -9.955 -0.020 1.00 0.00 O ATOM 98 OE2 GLU A 6 -20.990 -11.247 -0.867 1.00 0.00 O ATOM 0 H GLU A 6 -18.025 -7.652 -3.746 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.626 -10.094 -3.300 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -19.049 -8.148 -1.585 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.270 -7.227 -2.442 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.508 -8.298 -0.705 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.826 -9.302 -2.106 1.00 0.00 H new ATOM 105 N CYS A 7 -20.988 -7.468 -4.729 1.00 0.00 N ATOM 106 CA CYS A 7 -22.030 -7.103 -5.724 1.00 0.00 C ATOM 107 C CYS A 7 -21.506 -7.233 -7.146 1.00 0.00 C ATOM 108 O CYS A 7 -22.157 -7.805 -7.998 1.00 0.00 O ATOM 109 CB CYS A 7 -22.435 -5.641 -5.509 1.00 0.00 C ATOM 110 SG CYS A 7 -22.592 -5.061 -3.824 1.00 0.00 S ATOM 0 H CYS A 7 -20.539 -6.684 -4.256 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.876 -7.777 -5.589 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.701 -5.012 -6.013 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.390 -5.480 -6.009 1.00 0.00 H new ATOM 115 N GLY A 8 -20.333 -6.693 -7.373 1.00 0.00 N ATOM 116 CA GLY A 8 -19.736 -6.765 -8.737 1.00 0.00 C ATOM 117 C GLY A 8 -19.768 -5.382 -9.398 1.00 0.00 C ATOM 118 O GLY A 8 -19.583 -5.260 -10.592 1.00 0.00 O ATOM 0 H GLY A 8 -19.768 -6.209 -6.675 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.709 -7.123 -8.675 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.287 -7.481 -9.347 1.00 0.00 H new ATOM 122 N ILE A 9 -20.001 -4.363 -8.605 1.00 0.00 N ATOM 123 CA ILE A 9 -20.046 -2.998 -9.177 1.00 0.00 C ATOM 124 C ILE A 9 -18.732 -2.662 -9.881 1.00 0.00 C ATOM 125 O ILE A 9 -17.671 -2.772 -9.304 1.00 0.00 O ATOM 126 CB ILE A 9 -20.303 -1.988 -8.042 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.867 -0.701 -8.625 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.978 -1.654 -7.327 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.397 -0.767 -8.603 1.00 0.00 C ATOM 0 H ILE A 9 -20.159 -4.424 -7.599 1.00 0.00 H new ATOM 0 HA ILE A 9 -20.849 -2.946 -9.912 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.008 -2.426 -7.336 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.520 0.156 -8.049 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.512 -0.564 -9.646 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.167 -0.939 -6.526 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.551 -2.565 -6.908 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.278 -1.221 -8.042 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.807 0.153 -9.020 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.733 -1.616 -9.198 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.741 -0.885 -7.576 1.00 0.00 H new ATOM 141 N ARG A 10 -18.830 -2.267 -11.123 1.00 0.00 N ATOM 142 CA ARG A 10 -17.601 -1.920 -11.883 1.00 0.00 C ATOM 143 C ARG A 10 -17.390 -0.410 -11.934 1.00 0.00 C ATOM 144 O ARG A 10 -17.971 0.267 -12.760 1.00 0.00 O ATOM 145 CB ARG A 10 -17.770 -2.439 -13.318 1.00 0.00 C ATOM 146 CG ARG A 10 -16.479 -2.187 -14.108 1.00 0.00 C ATOM 147 CD ARG A 10 -16.299 -3.301 -15.140 1.00 0.00 C ATOM 148 NE ARG A 10 -17.602 -3.547 -15.819 1.00 0.00 N ATOM 149 CZ ARG A 10 -17.704 -3.341 -17.103 1.00 0.00 C ATOM 150 NH1 ARG A 10 -16.989 -4.067 -17.918 1.00 0.00 N ATOM 151 NH2 ARG A 10 -18.518 -2.414 -17.530 1.00 0.00 N ATOM 0 H ARG A 10 -19.705 -2.171 -11.639 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.740 -2.371 -11.390 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.000 -3.504 -13.306 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.609 -1.938 -13.801 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.525 -1.218 -14.605 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.624 -2.158 -13.432 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.541 -3.019 -15.871 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -15.950 -4.212 -14.654 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.407 -3.874 -15.285 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.363 -4.782 -17.548 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.056 -3.919 -18.925 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -19.061 -1.865 -16.863 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -18.611 -2.238 -18.530 1.00 0.00 H new HETATM 165 N ABA A 11 -16.558 0.086 -11.047 1.00 0.00 N HETATM 166 CA ABA A 11 -16.288 1.555 -11.023 1.00 0.00 C HETATM 167 C ABA A 11 -14.823 1.829 -11.344 1.00 0.00 C HETATM 168 O ABA A 11 -13.972 1.752 -10.481 1.00 0.00 O HETATM 169 CB ABA A 11 -16.584 2.094 -9.615 1.00 0.00 C HETATM 170 CG ABA A 11 -18.021 1.740 -9.209 1.00 0.00 C HETATM 0 HG3 ABA A 11 -18.143 0.657 -9.211 1.00 0.00 H new HETATM 0 HG2 ABA A 11 -18.719 2.185 -9.917 1.00 0.00 H new HETATM 0 HG1 ABA A 11 -18.222 2.126 -8.210 1.00 0.00 H new HETATM 0 HB3 ABA A 11 -16.447 3.175 -9.594 1.00 0.00 H new HETATM 0 HB2 ABA A 11 -15.880 1.670 -8.899 1.00 0.00 H new HETATM 0 HA ABA A 11 -16.920 2.042 -11.765 1.00 0.00 H new ATOM 178 N LYS A 12 -14.558 2.152 -12.577 1.00 0.00 N ATOM 179 CA LYS A 12 -13.159 2.434 -12.979 1.00 0.00 C ATOM 180 C LYS A 12 -12.544 3.578 -12.167 1.00 0.00 C ATOM 181 O LYS A 12 -11.416 3.959 -12.413 1.00 0.00 O ATOM 182 CB LYS A 12 -13.160 2.835 -14.461 1.00 0.00 C ATOM 183 CG LYS A 12 -13.914 1.776 -15.267 1.00 0.00 C ATOM 184 CD LYS A 12 -13.674 2.017 -16.759 1.00 0.00 C ATOM 185 CE LYS A 12 -14.784 1.338 -17.563 1.00 0.00 C ATOM 186 NZ LYS A 12 -15.196 0.064 -16.908 1.00 0.00 N ATOM 0 H LYS A 12 -15.251 2.232 -13.322 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.565 1.538 -12.799 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.632 3.809 -14.586 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.137 2.927 -14.826 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.574 0.779 -14.988 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.980 1.823 -15.045 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.659 3.086 -16.969 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.702 1.621 -17.052 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.642 2.005 -17.646 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.437 1.137 -18.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -15.665 -0.549 -17.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.356 -0.420 -16.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.855 0.271 -16.130 1.00 0.00 H new ATOM 200 N LYS A 13 -13.292 4.102 -11.219 1.00 0.00 N ATOM 201 CA LYS A 13 -12.754 5.223 -10.388 1.00 0.00 C ATOM 202 C LYS A 13 -12.694 4.828 -8.886 1.00 0.00 C ATOM 203 O LYS A 13 -13.581 4.153 -8.402 1.00 0.00 O ATOM 204 CB LYS A 13 -13.714 6.414 -10.534 1.00 0.00 C ATOM 205 CG LYS A 13 -13.530 7.039 -11.918 1.00 0.00 C ATOM 206 CD LYS A 13 -14.386 8.302 -12.015 1.00 0.00 C ATOM 207 CE LYS A 13 -14.733 8.563 -13.482 1.00 0.00 C ATOM 208 NZ LYS A 13 -15.981 7.841 -13.859 1.00 0.00 N ATOM 0 H LYS A 13 -14.240 3.804 -10.990 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.746 5.467 -10.724 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.745 6.084 -10.405 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.516 7.154 -9.758 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.481 7.282 -12.084 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.819 6.329 -12.693 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.297 8.184 -11.429 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.847 9.154 -11.599 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.861 9.633 -13.647 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.911 8.238 -14.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -16.202 8.029 -14.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.846 6.819 -13.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -16.766 8.171 -13.262 1.00 0.00 H new ATOM 222 N PRO A 14 -11.644 5.255 -8.164 1.00 0.00 N ATOM 223 CA PRO A 14 -11.520 4.924 -6.736 1.00 0.00 C ATOM 224 C PRO A 14 -12.661 5.524 -5.924 1.00 0.00 C ATOM 225 O PRO A 14 -13.500 4.812 -5.425 1.00 0.00 O ATOM 226 CB PRO A 14 -10.190 5.568 -6.291 1.00 0.00 C ATOM 227 CG PRO A 14 -9.650 6.396 -7.490 1.00 0.00 C ATOM 228 CD PRO A 14 -10.531 6.068 -8.703 1.00 0.00 C ATOM 0 HA PRO A 14 -11.550 3.846 -6.581 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.345 6.207 -5.422 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.472 4.802 -5.999 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.684 7.462 -7.267 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.609 6.146 -7.692 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.901 6.976 -9.178 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.971 5.518 -9.459 1.00 0.00 H new ATOM 236 N SER A 15 -12.660 6.834 -5.809 1.00 0.00 N ATOM 237 CA SER A 15 -13.736 7.520 -5.032 1.00 0.00 C ATOM 238 C SER A 15 -15.070 6.795 -5.167 1.00 0.00 C ATOM 239 O SER A 15 -15.790 6.638 -4.202 1.00 0.00 O ATOM 240 CB SER A 15 -13.891 8.946 -5.580 1.00 0.00 C ATOM 241 OG SER A 15 -14.393 8.759 -6.896 1.00 0.00 O ATOM 0 H SER A 15 -11.961 7.453 -6.220 1.00 0.00 H new ATOM 0 HA SER A 15 -13.457 7.527 -3.978 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.578 9.534 -4.971 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.938 9.476 -5.588 1.00 0.00 H new ATOM 0 HG SER A 15 -14.524 9.631 -7.323 1.00 0.00 H new ATOM 247 N MET A 16 -15.371 6.359 -6.359 1.00 0.00 N ATOM 248 CA MET A 16 -16.653 5.644 -6.560 1.00 0.00 C ATOM 249 C MET A 16 -16.612 4.290 -5.858 1.00 0.00 C ATOM 250 O MET A 16 -17.478 3.975 -5.066 1.00 0.00 O ATOM 251 CB MET A 16 -16.859 5.428 -8.063 1.00 0.00 C ATOM 252 CG MET A 16 -17.367 6.728 -8.690 1.00 0.00 C ATOM 253 SD MET A 16 -19.155 6.903 -8.908 1.00 0.00 S ATOM 254 CE MET A 16 -19.306 5.857 -10.378 1.00 0.00 C ATOM 0 H MET A 16 -14.790 6.467 -7.190 1.00 0.00 H new ATOM 0 HA MET A 16 -17.471 6.233 -6.144 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.922 5.125 -8.531 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.575 4.624 -8.233 1.00 0.00 H new ATOM 0 HG2 MET A 16 -17.020 7.557 -8.074 1.00 0.00 H new ATOM 0 HG3 MET A 16 -16.896 6.838 -9.667 1.00 0.00 H new ATOM 0 HE1 MET A 16 -20.349 5.821 -10.694 1.00 0.00 H new ATOM 0 HE2 MET A 16 -18.697 6.270 -11.182 1.00 0.00 H new ATOM 0 HE3 MET A 16 -18.963 4.849 -10.144 1.00 0.00 H new ATOM 264 N LEU A 17 -15.603 3.509 -6.158 1.00 0.00 N ATOM 265 CA LEU A 17 -15.503 2.180 -5.509 1.00 0.00 C ATOM 266 C LEU A 17 -15.230 2.382 -4.023 1.00 0.00 C ATOM 267 O LEU A 17 -15.981 1.933 -3.183 1.00 0.00 O ATOM 268 CB LEU A 17 -14.322 1.413 -6.147 1.00 0.00 C ATOM 269 CG LEU A 17 -14.430 -0.123 -5.892 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.590 -0.411 -4.396 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.624 -0.728 -6.659 1.00 0.00 C ATOM 0 H LEU A 17 -14.857 3.736 -6.816 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.427 1.617 -5.640 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.301 1.604 -7.220 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.382 1.785 -5.738 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.509 -0.583 -6.252 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.664 -1.487 -4.238 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.726 -0.024 -3.856 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.495 0.072 -4.027 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.677 -1.799 -6.464 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.548 -0.253 -6.328 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.493 -0.560 -7.728 1.00 0.00 H new ATOM 283 N LYS A 18 -14.146 3.062 -3.742 1.00 0.00 N ATOM 284 CA LYS A 18 -13.765 3.331 -2.330 1.00 0.00 C ATOM 285 C LYS A 18 -15.002 3.526 -1.449 1.00 0.00 C ATOM 286 O LYS A 18 -15.111 2.950 -0.386 1.00 0.00 O ATOM 287 CB LYS A 18 -12.929 4.622 -2.307 1.00 0.00 C ATOM 288 CG LYS A 18 -12.761 5.099 -0.861 1.00 0.00 C ATOM 289 CD LYS A 18 -11.384 5.755 -0.702 1.00 0.00 C ATOM 290 CE LYS A 18 -11.214 6.230 0.744 1.00 0.00 C ATOM 291 NZ LYS A 18 -10.568 5.169 1.569 1.00 0.00 N ATOM 0 H LYS A 18 -13.507 3.443 -4.439 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.202 2.482 -1.942 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.953 4.443 -2.757 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.418 5.394 -2.901 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.547 5.810 -0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.858 4.258 -0.175 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.598 5.045 -0.958 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.288 6.597 -1.387 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.608 7.136 0.767 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.186 6.486 1.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.460 5.507 2.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.161 4.314 1.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.632 4.945 1.175 1.00 0.00 H new ATOM 305 N LYS A 19 -15.912 4.338 -1.901 1.00 0.00 N ATOM 306 CA LYS A 19 -17.127 4.564 -1.099 1.00 0.00 C ATOM 307 C LYS A 19 -18.021 3.329 -1.136 1.00 0.00 C ATOM 308 O LYS A 19 -18.571 2.917 -0.130 1.00 0.00 O ATOM 309 CB LYS A 19 -17.900 5.751 -1.704 1.00 0.00 C ATOM 310 CG LYS A 19 -17.901 6.929 -0.720 1.00 0.00 C ATOM 311 CD LYS A 19 -16.491 7.523 -0.633 1.00 0.00 C ATOM 312 CE LYS A 19 -16.265 8.072 0.776 1.00 0.00 C ATOM 313 NZ LYS A 19 -17.300 9.092 1.110 1.00 0.00 N ATOM 0 H LYS A 19 -15.863 4.848 -2.783 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.844 4.771 -0.067 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.442 6.053 -2.646 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.924 5.453 -1.929 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -18.608 7.690 -1.048 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -18.228 6.594 0.265 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.747 6.760 -0.863 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.372 8.317 -1.370 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.301 7.258 1.500 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.272 8.516 0.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.013 9.610 1.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.399 9.759 0.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.211 8.620 1.281 1.00 0.00 H new ATOM 327 N HIS A 20 -18.128 2.742 -2.299 1.00 0.00 N ATOM 328 CA HIS A 20 -18.973 1.538 -2.432 1.00 0.00 C ATOM 329 C HIS A 20 -18.527 0.452 -1.470 1.00 0.00 C ATOM 330 O HIS A 20 -19.323 -0.094 -0.732 1.00 0.00 O ATOM 331 CB HIS A 20 -18.830 0.992 -3.859 1.00 0.00 C ATOM 332 CG HIS A 20 -19.619 -0.298 -3.975 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.691 -0.457 -4.649 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.372 -1.514 -3.381 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.131 -1.650 -4.523 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.344 -2.349 -3.738 1.00 0.00 N ATOM 0 H HIS A 20 -17.665 3.049 -3.155 1.00 0.00 H new ATOM 0 HA HIS A 20 -20.004 1.813 -2.210 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.195 1.723 -4.580 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.780 0.813 -4.090 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.136 0.269 -5.211 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.536 -1.749 -2.738 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.025 -2.030 -4.996 1.00 0.00 H new ATOM 344 N ILE A 21 -17.255 0.152 -1.494 1.00 0.00 N ATOM 345 CA ILE A 21 -16.750 -0.904 -0.582 1.00 0.00 C ATOM 346 C ILE A 21 -16.995 -0.532 0.880 1.00 0.00 C ATOM 347 O ILE A 21 -17.195 -1.392 1.714 1.00 0.00 O ATOM 348 CB ILE A 21 -15.240 -1.112 -0.830 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.875 -2.568 -0.550 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.421 -0.236 0.136 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.319 -3.451 -1.724 1.00 0.00 C ATOM 0 H ILE A 21 -16.557 0.587 -2.097 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.288 -1.829 -0.787 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.020 -0.846 -1.864 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.799 -2.660 -0.400 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.355 -2.902 0.370 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.357 -0.390 -0.046 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.669 0.813 -0.025 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.656 -0.511 1.164 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -15.056 -4.489 -1.519 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.398 -3.369 -1.853 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.819 -3.123 -2.635 1.00 0.00 H new ATOM 363 N ARG A 22 -16.989 0.745 1.166 1.00 0.00 N ATOM 364 CA ARG A 22 -17.220 1.172 2.569 1.00 0.00 C ATOM 365 C ARG A 22 -18.678 0.994 2.967 1.00 0.00 C ATOM 366 O ARG A 22 -18.995 0.940 4.131 1.00 0.00 O ATOM 367 CB ARG A 22 -16.847 2.657 2.693 1.00 0.00 C ATOM 368 CG ARG A 22 -15.325 2.787 2.815 1.00 0.00 C ATOM 369 CD ARG A 22 -14.965 4.252 3.062 1.00 0.00 C ATOM 370 NE ARG A 22 -14.660 4.437 4.508 1.00 0.00 N ATOM 371 CZ ARG A 22 -14.069 5.531 4.905 1.00 0.00 C ATOM 372 NH1 ARG A 22 -12.905 5.836 4.401 1.00 0.00 N ATOM 373 NH2 ARG A 22 -14.662 6.283 5.791 1.00 0.00 N ATOM 0 H ARG A 22 -16.836 1.498 0.495 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.608 0.557 3.228 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.202 3.207 1.822 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.332 3.094 3.566 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.959 2.167 3.634 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.843 2.430 1.905 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.105 4.536 2.456 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.791 4.898 2.765 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.911 3.714 5.183 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.472 5.224 3.709 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.427 6.687 4.699 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -15.573 6.012 6.162 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.215 7.141 6.113 1.00 0.00 H new ATOM 387 N THR A 23 -19.547 0.905 1.999 1.00 0.00 N ATOM 388 CA THR A 23 -20.981 0.732 2.346 1.00 0.00 C ATOM 389 C THR A 23 -21.255 -0.681 2.872 1.00 0.00 C ATOM 390 O THR A 23 -22.273 -0.923 3.488 1.00 0.00 O ATOM 391 CB THR A 23 -21.830 0.970 1.088 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.435 2.241 0.609 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.324 1.139 1.445 1.00 0.00 C ATOM 0 H THR A 23 -19.331 0.944 1.003 1.00 0.00 H new ATOM 0 HA THR A 23 -21.238 1.448 3.126 1.00 0.00 H new ATOM 0 HB THR A 23 -21.699 0.139 0.395 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.942 2.457 -0.202 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.899 1.306 0.534 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.684 0.238 1.941 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.444 1.993 2.112 1.00 0.00 H new ATOM 401 N HIS A 24 -20.344 -1.591 2.621 1.00 0.00 N ATOM 402 CA HIS A 24 -20.557 -2.983 3.110 1.00 0.00 C ATOM 403 C HIS A 24 -20.165 -3.096 4.577 1.00 0.00 C ATOM 404 O HIS A 24 -20.110 -4.178 5.126 1.00 0.00 O ATOM 405 CB HIS A 24 -19.661 -3.942 2.309 1.00 0.00 C ATOM 406 CG HIS A 24 -20.285 -4.231 0.943 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.382 -4.866 0.737 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.813 -3.914 -0.314 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.617 -4.964 -0.521 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.671 -4.388 -1.208 1.00 0.00 N ATOM 0 H HIS A 24 -19.477 -1.431 2.107 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.610 -3.236 2.987 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.671 -3.504 2.179 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.528 -4.873 2.860 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.983 -5.240 1.471 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.903 -3.374 -0.532 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.478 -5.455 -0.950 1.00 0.00 H new ATOM 418 N THR A 25 -19.899 -1.974 5.189 1.00 0.00 N ATOM 419 CA THR A 25 -19.510 -1.998 6.608 1.00 0.00 C ATOM 420 C THR A 25 -20.738 -1.878 7.490 1.00 0.00 C ATOM 421 O THR A 25 -21.480 -2.824 7.672 1.00 0.00 O ATOM 422 CB THR A 25 -18.603 -0.788 6.856 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.309 0.312 6.338 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.332 -0.870 5.999 1.00 0.00 C ATOM 0 H THR A 25 -19.937 -1.049 4.760 1.00 0.00 H new ATOM 0 HA THR A 25 -19.001 -2.933 6.841 1.00 0.00 H new ATOM 0 HB THR A 25 -18.345 -0.729 7.913 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.881 0.615 5.510 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.705 0.000 6.194 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.782 -1.777 6.250 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.605 -0.892 4.944 1.00 0.00 H new ATOM 432 N ASP A 26 -20.923 -0.716 8.021 1.00 0.00 N ATOM 433 CA ASP A 26 -22.084 -0.479 8.895 1.00 0.00 C ATOM 434 C ASP A 26 -22.336 1.007 8.967 1.00 0.00 C ATOM 435 O ASP A 26 -22.838 1.521 9.947 1.00 0.00 O ATOM 436 CB ASP A 26 -21.767 -1.012 10.301 1.00 0.00 C ATOM 437 CG ASP A 26 -21.910 -2.535 10.308 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.930 -2.986 9.811 1.00 0.00 O ATOM 439 OD2 ASP A 26 -20.992 -3.162 10.810 1.00 0.00 O ATOM 0 H ASP A 26 -20.312 0.089 7.885 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.965 -0.987 8.502 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.755 -0.729 10.590 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.443 -0.568 11.032 1.00 0.00 H new ATOM 444 N VAL A 27 -21.975 1.666 7.907 1.00 0.00 N ATOM 445 CA VAL A 27 -22.163 3.131 7.846 1.00 0.00 C ATOM 446 C VAL A 27 -23.451 3.505 7.107 1.00 0.00 C ATOM 447 O VAL A 27 -23.462 4.389 6.279 1.00 0.00 O ATOM 448 CB VAL A 27 -20.948 3.719 7.109 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.842 3.095 5.713 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.105 5.239 6.987 1.00 0.00 C ATOM 0 H VAL A 27 -21.556 1.248 7.077 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.247 3.531 8.856 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.041 3.496 7.672 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -19.980 3.513 5.192 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.722 2.016 5.805 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.748 3.312 5.148 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.243 5.653 6.464 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.012 5.467 6.428 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.172 5.679 7.982 1.00 0.00 H new ATOM 460 N ARG A 28 -24.512 2.816 7.435 1.00 0.00 N ATOM 461 CA ARG A 28 -25.825 3.091 6.784 1.00 0.00 C ATOM 462 C ARG A 28 -26.856 3.582 7.830 1.00 0.00 C ATOM 463 O ARG A 28 -27.621 2.794 8.347 1.00 0.00 O ATOM 464 CB ARG A 28 -26.344 1.770 6.203 1.00 0.00 C ATOM 465 CG ARG A 28 -25.534 1.396 4.961 1.00 0.00 C ATOM 466 CD ARG A 28 -25.600 -0.119 4.758 1.00 0.00 C ATOM 467 NE ARG A 28 -24.977 -0.793 5.933 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.110 -2.084 6.074 1.00 0.00 C ATOM 469 NH1 ARG A 28 -24.305 -2.876 5.421 1.00 0.00 N ATOM 470 NH2 ARG A 28 -26.045 -2.539 6.863 1.00 0.00 N ATOM 0 H ARG A 28 -24.525 2.070 8.130 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.696 3.854 6.016 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.268 0.979 6.949 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.399 1.865 5.945 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -25.930 1.910 4.085 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.498 1.715 5.077 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.636 -0.439 4.646 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.079 -0.399 3.843 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.452 -0.251 6.620 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -23.586 -2.484 4.813 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -24.394 -3.887 5.519 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -26.657 -1.889 7.357 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -26.164 -3.545 6.986 1.00 0.00 H new ATOM 484 N PRO A 29 -26.861 4.880 8.129 1.00 0.00 N ATOM 485 CA PRO A 29 -27.805 5.431 9.112 1.00 0.00 C ATOM 486 C PRO A 29 -29.258 5.337 8.640 1.00 0.00 C ATOM 487 O PRO A 29 -30.167 5.291 9.442 1.00 0.00 O ATOM 488 CB PRO A 29 -27.409 6.914 9.256 1.00 0.00 C ATOM 489 CG PRO A 29 -26.219 7.177 8.289 1.00 0.00 C ATOM 490 CD PRO A 29 -25.936 5.866 7.539 1.00 0.00 C ATOM 0 HA PRO A 29 -27.752 4.874 10.048 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.251 7.561 9.012 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.124 7.136 10.284 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.464 7.975 7.588 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.338 7.499 8.844 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.109 5.978 6.469 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.898 5.557 7.663 1.00 0.00 H new ATOM 498 N TYR A 30 -29.453 5.316 7.352 1.00 0.00 N ATOM 499 CA TYR A 30 -30.844 5.225 6.833 1.00 0.00 C ATOM 500 C TYR A 30 -31.395 3.808 6.989 1.00 0.00 C ATOM 501 O TYR A 30 -31.080 2.934 6.209 1.00 0.00 O ATOM 502 CB TYR A 30 -30.830 5.599 5.341 1.00 0.00 C ATOM 503 CG TYR A 30 -30.253 7.006 5.176 1.00 0.00 C ATOM 504 CD1 TYR A 30 -30.914 8.097 5.700 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.066 7.206 4.497 1.00 0.00 C ATOM 506 CE1 TYR A 30 -30.398 9.369 5.550 1.00 0.00 C ATOM 507 CE2 TYR A 30 -28.551 8.477 4.348 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.214 9.569 4.873 1.00 0.00 C ATOM 509 OH TYR A 30 -28.699 10.840 4.723 1.00 0.00 O ATOM 0 H TYR A 30 -28.720 5.357 6.644 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.481 5.905 7.399 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.232 4.881 4.780 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -31.841 5.558 4.935 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -31.843 7.955 6.232 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.538 6.361 4.080 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -30.926 10.214 5.966 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -27.622 8.619 3.816 1.00 0.00 H new ATOM 0 HH TYR A 30 -27.859 10.795 4.221 1.00 0.00 H new ATOM 519 N HIS A 31 -32.210 3.613 8.003 1.00 0.00 N ATOM 520 CA HIS A 31 -32.802 2.260 8.242 1.00 0.00 C ATOM 521 C HIS A 31 -34.310 2.278 8.015 1.00 0.00 C ATOM 522 O HIS A 31 -34.986 3.196 8.436 1.00 0.00 O ATOM 523 CB HIS A 31 -32.547 1.873 9.709 1.00 0.00 C ATOM 524 CG HIS A 31 -31.044 1.839 9.982 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.273 0.916 9.634 1.00 0.00 N ATOM 526 CD2 HIS A 31 -30.245 2.754 10.642 1.00 0.00 C ATOM 527 CE1 HIS A 31 -29.078 1.149 10.001 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.966 2.304 10.653 1.00 0.00 N ATOM 0 H HIS A 31 -32.488 4.332 8.671 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.345 1.550 7.553 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -33.030 2.590 10.373 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.986 0.898 9.919 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.586 3.681 11.080 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -28.249 0.485 9.806 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -28.135 2.737 11.056 1.00 0.00 H new ATOM 536 N CYS A 32 -34.820 1.266 7.354 1.00 0.00 N ATOM 537 CA CYS A 32 -36.282 1.239 7.111 1.00 0.00 C ATOM 538 C CYS A 32 -37.038 1.301 8.434 1.00 0.00 C ATOM 539 O CYS A 32 -36.546 0.854 9.451 1.00 0.00 O ATOM 540 CB CYS A 32 -36.654 -0.076 6.409 1.00 0.00 C ATOM 541 SG CYS A 32 -38.374 -0.628 6.598 1.00 0.00 S ATOM 0 H CYS A 32 -34.293 0.476 6.982 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.549 2.096 6.493 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.444 0.033 5.345 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.999 -0.862 6.785 1.00 0.00 H new ATOM 546 N THR A 33 -38.219 1.854 8.401 1.00 0.00 N ATOM 547 CA THR A 33 -39.009 1.946 9.654 1.00 0.00 C ATOM 548 C THR A 33 -39.729 0.626 9.930 1.00 0.00 C ATOM 549 O THR A 33 -40.683 0.576 10.679 1.00 0.00 O ATOM 550 CB THR A 33 -40.047 3.062 9.490 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.303 4.263 9.471 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.933 3.178 10.738 1.00 0.00 C ATOM 0 H THR A 33 -38.665 2.241 7.569 1.00 0.00 H new ATOM 0 HA THR A 33 -38.342 2.160 10.489 1.00 0.00 H new ATOM 0 HB THR A 33 -40.657 2.870 8.607 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.912 5.023 9.366 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.660 3.977 10.595 1.00 0.00 H new ATOM 0 HG22 THR A 33 -41.456 2.236 10.902 1.00 0.00 H new ATOM 0 HG23 THR A 33 -40.312 3.403 11.605 1.00 0.00 H new ATOM 560 N TYR A 34 -39.250 -0.421 9.314 1.00 0.00 N ATOM 561 CA TYR A 34 -39.881 -1.749 9.518 1.00 0.00 C ATOM 562 C TYR A 34 -38.842 -2.860 9.387 1.00 0.00 C ATOM 563 O TYR A 34 -38.465 -3.480 10.362 1.00 0.00 O ATOM 564 CB TYR A 34 -40.962 -1.950 8.442 1.00 0.00 C ATOM 565 CG TYR A 34 -41.939 -0.769 8.465 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.680 0.369 7.727 1.00 0.00 C ATOM 567 CD2 TYR A 34 -43.096 -0.830 9.213 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.565 1.428 7.738 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.982 0.231 9.223 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.722 1.366 8.485 1.00 0.00 C ATOM 571 OH TYR A 34 -44.607 2.425 8.496 1.00 0.00 O ATOM 0 H TYR A 34 -38.451 -0.411 8.680 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.317 -1.788 10.516 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.499 -2.033 7.459 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.498 -2.882 8.621 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.778 0.431 7.137 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.312 -1.714 9.795 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.349 2.312 7.157 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.884 0.170 9.813 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.368 2.209 9.075 1.00 0.00 H new ATOM 581 N CYS A 35 -38.399 -3.090 8.181 1.00 0.00 N ATOM 582 CA CYS A 35 -37.384 -4.156 7.962 1.00 0.00 C ATOM 583 C CYS A 35 -36.142 -3.907 8.806 1.00 0.00 C ATOM 584 O CYS A 35 -36.184 -3.191 9.787 1.00 0.00 O ATOM 585 CB CYS A 35 -36.958 -4.131 6.483 1.00 0.00 C ATOM 586 SG CYS A 35 -38.249 -4.175 5.233 1.00 0.00 S ATOM 0 H CYS A 35 -38.695 -2.589 7.343 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.823 -5.114 8.239 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.367 -3.230 6.321 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -36.298 -4.981 6.311 1.00 0.00 H new ATOM 591 N ASN A 36 -35.056 -4.514 8.397 1.00 0.00 N ATOM 592 CA ASN A 36 -33.782 -4.348 9.136 1.00 0.00 C ATOM 593 C ASN A 36 -32.679 -3.932 8.171 1.00 0.00 C ATOM 594 O ASN A 36 -31.523 -3.849 8.538 1.00 0.00 O ATOM 595 CB ASN A 36 -33.407 -5.696 9.770 1.00 0.00 C ATOM 596 CG ASN A 36 -32.041 -5.573 10.450 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.170 -6.400 10.271 1.00 0.00 O ATOM 598 ND2 ASN A 36 -31.814 -4.557 11.236 1.00 0.00 N ATOM 0 H ASN A 36 -35.004 -5.119 7.578 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.898 -3.583 9.904 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -34.163 -5.991 10.498 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -33.378 -6.474 9.007 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.909 -4.461 11.696 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -32.542 -3.859 11.390 1.00 0.00 H new ATOM 605 N PHE A 37 -33.065 -3.679 6.947 1.00 0.00 N ATOM 606 CA PHE A 37 -32.066 -3.267 5.934 1.00 0.00 C ATOM 607 C PHE A 37 -31.737 -1.789 6.082 1.00 0.00 C ATOM 608 O PHE A 37 -32.530 -1.026 6.608 1.00 0.00 O ATOM 609 CB PHE A 37 -32.665 -3.505 4.541 1.00 0.00 C ATOM 610 CG PHE A 37 -31.535 -3.698 3.530 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.849 -4.898 3.461 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.184 -2.674 2.668 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.831 -5.069 2.547 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.165 -2.848 1.755 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.489 -4.045 1.694 1.00 0.00 C ATOM 0 H PHE A 37 -34.027 -3.741 6.612 1.00 0.00 H new ATOM 0 HA PHE A 37 -31.153 -3.846 6.070 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.309 -4.384 4.555 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.287 -2.658 4.251 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -31.113 -5.706 4.128 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.711 -1.732 2.710 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.301 -6.009 2.500 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -29.897 -2.043 1.087 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.692 -4.180 0.978 1.00 0.00 H new ATOM 625 N SER A 38 -30.574 -1.407 5.615 1.00 0.00 N ATOM 626 CA SER A 38 -30.181 0.012 5.723 1.00 0.00 C ATOM 627 C SER A 38 -29.458 0.475 4.465 1.00 0.00 C ATOM 628 O SER A 38 -28.854 -0.316 3.767 1.00 0.00 O ATOM 629 CB SER A 38 -29.242 0.148 6.922 1.00 0.00 C ATOM 630 OG SER A 38 -29.284 1.530 7.243 1.00 0.00 O ATOM 0 H SER A 38 -29.891 -2.019 5.168 1.00 0.00 H new ATOM 0 HA SER A 38 -31.072 0.627 5.848 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.574 -0.466 7.759 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.230 -0.173 6.674 1.00 0.00 H new ATOM 0 HG SER A 38 -28.456 1.785 7.701 1.00 0.00 H new ATOM 636 N PHE A 39 -29.539 1.757 4.204 1.00 0.00 N ATOM 637 CA PHE A 39 -28.874 2.318 3.002 1.00 0.00 C ATOM 638 C PHE A 39 -27.915 3.447 3.380 1.00 0.00 C ATOM 639 O PHE A 39 -28.063 4.074 4.409 1.00 0.00 O ATOM 640 CB PHE A 39 -29.971 2.886 2.102 1.00 0.00 C ATOM 641 CG PHE A 39 -31.167 1.932 2.116 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.043 1.929 3.183 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.396 1.070 1.057 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.134 1.083 3.193 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.487 0.224 1.069 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.355 0.233 2.136 1.00 0.00 C ATOM 0 H PHE A 39 -30.040 2.436 4.777 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.300 1.538 2.503 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.272 3.873 2.452 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.598 3.008 1.085 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.873 2.594 4.017 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.717 1.059 0.217 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.814 1.089 4.032 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.659 -0.446 0.239 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.210 -0.427 2.143 1.00 0.00 H new ATOM 656 N LYS A 40 -26.942 3.675 2.543 1.00 0.00 N ATOM 657 CA LYS A 40 -25.962 4.753 2.829 1.00 0.00 C ATOM 658 C LYS A 40 -26.508 6.098 2.373 1.00 0.00 C ATOM 659 O LYS A 40 -26.018 7.136 2.771 1.00 0.00 O ATOM 660 CB LYS A 40 -24.673 4.422 2.045 1.00 0.00 C ATOM 661 CG LYS A 40 -23.678 5.603 2.077 1.00 0.00 C ATOM 662 CD LYS A 40 -23.323 5.938 3.525 1.00 0.00 C ATOM 663 CE LYS A 40 -22.078 6.827 3.542 1.00 0.00 C ATOM 664 NZ LYS A 40 -20.867 6.034 3.189 1.00 0.00 N ATOM 0 H LYS A 40 -26.785 3.162 1.676 1.00 0.00 H new ATOM 0 HA LYS A 40 -25.765 4.813 3.899 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.203 3.536 2.471 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -24.924 4.183 1.012 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -22.776 5.346 1.521 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.116 6.474 1.589 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.156 6.448 4.008 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.140 5.023 4.089 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.201 7.649 2.836 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.954 7.271 4.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -20.021 6.506 3.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -20.945 5.081 3.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -20.789 5.961 2.154 1.00 0.00 H new ATOM 678 N THR A 41 -27.526 6.051 1.552 1.00 0.00 N ATOM 679 CA THR A 41 -28.128 7.312 1.048 1.00 0.00 C ATOM 680 C THR A 41 -29.592 7.427 1.434 1.00 0.00 C ATOM 681 O THR A 41 -30.253 6.442 1.697 1.00 0.00 O ATOM 682 CB THR A 41 -28.029 7.300 -0.475 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.101 6.486 -0.911 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.765 6.550 -0.928 1.00 0.00 C ATOM 0 H THR A 41 -27.962 5.194 1.212 1.00 0.00 H new ATOM 0 HA THR A 41 -27.594 8.156 1.485 1.00 0.00 H new ATOM 0 HB THR A 41 -28.028 8.321 -0.857 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.216 6.588 -1.879 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.711 6.552 -2.017 1.00 0.00 H new ATOM 0 HG22 THR A 41 -25.883 7.044 -0.520 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.803 5.522 -0.568 1.00 0.00 H new ATOM 692 N LYS A 42 -30.070 8.639 1.456 1.00 0.00 N ATOM 693 CA LYS A 42 -31.480 8.858 1.817 1.00 0.00 C ATOM 694 C LYS A 42 -32.377 8.587 0.620 1.00 0.00 C ATOM 695 O LYS A 42 -33.565 8.380 0.763 1.00 0.00 O ATOM 696 CB LYS A 42 -31.650 10.322 2.246 1.00 0.00 C ATOM 697 CG LYS A 42 -33.128 10.591 2.536 1.00 0.00 C ATOM 698 CD LYS A 42 -33.245 11.799 3.466 1.00 0.00 C ATOM 699 CE LYS A 42 -34.599 12.475 3.243 1.00 0.00 C ATOM 700 NZ LYS A 42 -34.495 13.509 2.175 1.00 0.00 N ATOM 0 H LYS A 42 -29.538 9.482 1.238 1.00 0.00 H new ATOM 0 HA LYS A 42 -31.757 8.184 2.627 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.050 10.526 3.133 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -31.294 10.988 1.460 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -33.665 10.779 1.606 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -33.586 9.716 2.997 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.149 11.484 4.505 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -32.437 12.503 3.270 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -35.343 11.729 2.964 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -34.940 12.935 4.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -35.422 13.959 2.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -33.800 14.229 2.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -34.190 13.061 1.287 1.00 0.00 H new ATOM 714 N GLY A 43 -31.787 8.592 -0.546 1.00 0.00 N ATOM 715 CA GLY A 43 -32.590 8.335 -1.771 1.00 0.00 C ATOM 716 C GLY A 43 -33.167 6.923 -1.725 1.00 0.00 C ATOM 717 O GLY A 43 -34.367 6.736 -1.749 1.00 0.00 O ATOM 0 H GLY A 43 -30.793 8.761 -0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.396 9.065 -1.848 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -31.967 8.454 -2.657 1.00 0.00 H new ATOM 721 N ASN A 44 -32.296 5.955 -1.660 1.00 0.00 N ATOM 722 CA ASN A 44 -32.770 4.556 -1.610 1.00 0.00 C ATOM 723 C ASN A 44 -33.862 4.401 -0.562 1.00 0.00 C ATOM 724 O ASN A 44 -34.811 3.667 -0.753 1.00 0.00 O ATOM 725 CB ASN A 44 -31.583 3.660 -1.232 1.00 0.00 C ATOM 726 CG ASN A 44 -30.697 3.448 -2.461 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.054 2.741 -3.383 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.537 4.042 -2.515 1.00 0.00 N ATOM 0 H ASN A 44 -31.283 6.077 -1.640 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.176 4.275 -2.582 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.007 4.120 -0.429 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.941 2.701 -0.858 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -28.935 3.912 -3.328 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.232 4.637 -1.744 1.00 0.00 H new ATOM 735 N LEU A 45 -33.709 5.098 0.530 1.00 0.00 N ATOM 736 CA LEU A 45 -34.727 5.008 1.601 1.00 0.00 C ATOM 737 C LEU A 45 -36.098 5.352 1.036 1.00 0.00 C ATOM 738 O LEU A 45 -37.010 4.549 1.075 1.00 0.00 O ATOM 739 CB LEU A 45 -34.348 6.036 2.689 1.00 0.00 C ATOM 740 CG LEU A 45 -35.038 5.708 4.036 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.569 5.693 3.862 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.542 4.346 4.565 1.00 0.00 C ATOM 0 H LEU A 45 -32.925 5.722 0.722 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.761 4.000 2.014 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.266 6.044 2.824 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.636 7.036 2.364 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.781 6.480 4.762 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.041 5.461 4.817 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.906 6.671 3.519 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.844 4.936 3.128 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.032 4.123 5.513 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -34.780 3.566 3.841 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.463 4.385 4.715 1.00 0.00 H new ATOM 754 N THR A 46 -36.217 6.539 0.513 1.00 0.00 N ATOM 755 CA THR A 46 -37.517 6.955 -0.060 1.00 0.00 C ATOM 756 C THR A 46 -37.993 5.943 -1.092 1.00 0.00 C ATOM 757 O THR A 46 -39.177 5.724 -1.252 1.00 0.00 O ATOM 758 CB THR A 46 -37.326 8.307 -0.749 1.00 0.00 C ATOM 759 OG1 THR A 46 -36.700 9.133 0.213 1.00 0.00 O ATOM 760 CG2 THR A 46 -38.680 8.982 -1.015 1.00 0.00 C ATOM 0 H THR A 46 -35.472 7.233 0.459 1.00 0.00 H new ATOM 0 HA THR A 46 -38.258 7.022 0.736 1.00 0.00 H new ATOM 0 HB THR A 46 -36.777 8.171 -1.681 1.00 0.00 H new ATOM 0 HG1 THR A 46 -36.546 10.022 -0.169 1.00 0.00 H new ATOM 0 HG21 THR A 46 -38.518 9.942 -1.506 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.285 8.343 -1.659 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.199 9.141 -0.070 1.00 0.00 H new ATOM 768 N LYS A 47 -37.058 5.343 -1.777 1.00 0.00 N ATOM 769 CA LYS A 47 -37.436 4.342 -2.804 1.00 0.00 C ATOM 770 C LYS A 47 -38.014 3.085 -2.159 1.00 0.00 C ATOM 771 O LYS A 47 -39.056 2.604 -2.559 1.00 0.00 O ATOM 772 CB LYS A 47 -36.175 3.956 -3.592 1.00 0.00 C ATOM 773 CG LYS A 47 -36.586 3.436 -4.971 1.00 0.00 C ATOM 774 CD LYS A 47 -35.329 3.078 -5.768 1.00 0.00 C ATOM 775 CE LYS A 47 -34.886 4.296 -6.579 1.00 0.00 C ATOM 776 NZ LYS A 47 -35.885 4.608 -7.640 1.00 0.00 N ATOM 0 H LYS A 47 -36.057 5.504 -1.668 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.193 4.776 -3.458 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.518 4.819 -3.696 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.614 3.192 -3.054 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -37.227 2.560 -4.867 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.164 4.193 -5.501 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.532 2.766 -5.093 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -35.532 2.238 -6.432 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -34.767 5.156 -5.919 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -33.913 4.104 -7.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -35.399 5.011 -8.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -36.378 3.736 -7.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -36.576 5.295 -7.275 1.00 0.00 H new ATOM 790 N HIS A 48 -37.328 2.577 -1.172 1.00 0.00 N ATOM 791 CA HIS A 48 -37.828 1.355 -0.493 1.00 0.00 C ATOM 792 C HIS A 48 -39.181 1.612 0.161 1.00 0.00 C ATOM 793 O HIS A 48 -39.911 0.689 0.463 1.00 0.00 O ATOM 794 CB HIS A 48 -36.817 0.950 0.591 1.00 0.00 C ATOM 795 CG HIS A 48 -37.418 -0.164 1.451 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.695 -1.339 1.035 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.779 -0.157 2.795 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.184 -2.055 1.972 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.260 -1.372 3.090 1.00 0.00 N ATOM 0 H HIS A 48 -36.451 2.953 -0.811 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.945 0.561 -1.231 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.889 0.610 0.131 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.568 1.810 1.212 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.545 -1.663 0.079 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.688 0.676 3.476 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.493 -3.084 1.860 1.00 0.00 H new ATOM 807 N MET A 49 -39.489 2.867 0.367 1.00 0.00 N ATOM 808 CA MET A 49 -40.789 3.209 1.002 1.00 0.00 C ATOM 809 C MET A 49 -41.819 3.606 -0.051 1.00 0.00 C ATOM 810 O MET A 49 -43.009 3.491 0.168 1.00 0.00 O ATOM 811 CB MET A 49 -40.570 4.403 1.947 1.00 0.00 C ATOM 812 CG MET A 49 -39.912 3.912 3.240 1.00 0.00 C ATOM 813 SD MET A 49 -39.632 5.135 4.545 1.00 0.00 S ATOM 814 CE MET A 49 -39.110 3.977 5.834 1.00 0.00 C ATOM 0 H MET A 49 -38.898 3.662 0.124 1.00 0.00 H new ATOM 0 HA MET A 49 -41.158 2.339 1.545 1.00 0.00 H new ATOM 0 HB2 MET A 49 -39.940 5.151 1.466 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.522 4.884 2.170 1.00 0.00 H new ATOM 0 HG2 MET A 49 -40.531 3.115 3.652 1.00 0.00 H new ATOM 0 HG3 MET A 49 -38.951 3.468 2.982 1.00 0.00 H new ATOM 0 HE1 MET A 49 -38.882 4.527 6.747 1.00 0.00 H new ATOM 0 HE2 MET A 49 -39.912 3.265 6.030 1.00 0.00 H new ATOM 0 HE3 MET A 49 -38.221 3.440 5.503 1.00 0.00 H new ATOM 824 N LYS A 50 -41.343 4.066 -1.175 1.00 0.00 N ATOM 825 CA LYS A 50 -42.283 4.474 -2.251 1.00 0.00 C ATOM 826 C LYS A 50 -43.033 3.269 -2.808 1.00 0.00 C ATOM 827 O LYS A 50 -44.242 3.286 -2.920 1.00 0.00 O ATOM 828 CB LYS A 50 -41.473 5.116 -3.385 1.00 0.00 C ATOM 829 CG LYS A 50 -42.432 5.813 -4.353 1.00 0.00 C ATOM 830 CD LYS A 50 -41.643 6.333 -5.557 1.00 0.00 C ATOM 831 CE LYS A 50 -42.420 7.479 -6.207 1.00 0.00 C ATOM 832 NZ LYS A 50 -41.758 7.908 -7.471 1.00 0.00 N ATOM 0 H LYS A 50 -40.352 4.176 -1.392 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.008 5.175 -1.839 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.761 5.834 -2.979 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -40.894 4.356 -3.911 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.204 5.118 -4.682 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -42.938 6.638 -3.851 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -40.658 6.678 -5.241 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.484 5.531 -6.277 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -43.442 7.162 -6.414 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -42.482 8.321 -5.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -42.299 8.687 -7.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -40.791 8.230 -7.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -41.722 7.107 -8.133 1.00 0.00 H new ATOM 846 N SER A 51 -42.300 2.245 -3.148 1.00 0.00 N ATOM 847 CA SER A 51 -42.955 1.032 -3.699 1.00 0.00 C ATOM 848 C SER A 51 -44.097 0.578 -2.797 1.00 0.00 C ATOM 849 O SER A 51 -44.392 1.206 -1.800 1.00 0.00 O ATOM 850 CB SER A 51 -41.910 -0.091 -3.775 1.00 0.00 C ATOM 851 OG SER A 51 -42.609 -1.176 -4.365 1.00 0.00 O ATOM 0 H SER A 51 -41.284 2.198 -3.068 1.00 0.00 H new ATOM 0 HA SER A 51 -43.357 1.261 -4.686 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.051 0.204 -4.377 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.532 -0.351 -2.786 1.00 0.00 H new ATOM 0 HG SER A 51 -43.015 -0.884 -5.208 1.00 0.00 H new ATOM 857 N LYS A 52 -44.718 -0.509 -3.162 1.00 0.00 N ATOM 858 CA LYS A 52 -45.842 -1.017 -2.335 1.00 0.00 C ATOM 859 C LYS A 52 -45.323 -1.671 -1.059 1.00 0.00 C ATOM 860 O LYS A 52 -45.967 -2.533 -0.496 1.00 0.00 O ATOM 861 CB LYS A 52 -46.609 -2.067 -3.152 1.00 0.00 C ATOM 862 CG LYS A 52 -47.253 -1.390 -4.363 1.00 0.00 C ATOM 863 CD LYS A 52 -48.328 -2.312 -4.942 1.00 0.00 C ATOM 864 CE LYS A 52 -47.687 -3.647 -5.328 1.00 0.00 C ATOM 865 NZ LYS A 52 -48.424 -4.269 -6.464 1.00 0.00 N ATOM 0 H LYS A 52 -44.497 -1.062 -3.990 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.489 -0.183 -2.062 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -45.932 -2.856 -3.479 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.374 -2.538 -2.534 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -47.694 -0.437 -4.070 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -46.497 -1.173 -5.118 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -49.120 -2.473 -4.210 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -48.789 -1.850 -5.815 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -46.645 -3.490 -5.605 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -47.691 -4.321 -4.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -47.977 -5.174 -6.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -49.412 -4.436 -6.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -48.398 -3.632 -7.285 1.00 0.00 H new ATOM 879 N ALA A 53 -44.165 -1.249 -0.628 1.00 0.00 N ATOM 880 CA ALA A 53 -43.592 -1.835 0.608 1.00 0.00 C ATOM 881 C ALA A 53 -44.518 -1.601 1.795 1.00 0.00 C ATOM 882 O ALA A 53 -45.648 -2.044 1.799 1.00 0.00 O ATOM 883 CB ALA A 53 -42.246 -1.151 0.889 1.00 0.00 C ATOM 0 H ALA A 53 -43.598 -0.530 -1.077 1.00 0.00 H new ATOM 0 HA ALA A 53 -43.465 -2.909 0.469 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -41.808 -1.569 1.795 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.571 -1.318 0.050 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.403 -0.080 1.022 1.00 0.00 H new ATOM 889 N HIS A 54 -44.020 -0.908 2.785 1.00 0.00 N ATOM 890 CA HIS A 54 -44.858 -0.639 3.974 1.00 0.00 C ATOM 891 C HIS A 54 -44.542 0.725 4.575 1.00 0.00 C ATOM 892 O HIS A 54 -43.761 0.831 5.496 1.00 0.00 O ATOM 893 CB HIS A 54 -44.561 -1.715 5.021 1.00 0.00 C ATOM 894 CG HIS A 54 -43.113 -2.195 4.875 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.767 -3.403 4.639 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.912 -1.490 4.990 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.496 -3.518 4.600 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.915 -2.365 4.809 1.00 0.00 N ATOM 0 H HIS A 54 -43.076 -0.522 2.816 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.907 -0.650 3.676 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.722 -1.316 6.022 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -45.246 -2.554 4.898 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -43.421 -4.174 4.500 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.807 -0.434 5.188 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.971 -4.444 4.419 1.00 0.00 H new ATOM 906 N SER A 55 -45.154 1.745 4.044 1.00 0.00 N ATOM 907 CA SER A 55 -44.893 3.104 4.581 1.00 0.00 C ATOM 908 C SER A 55 -45.955 4.094 4.108 1.00 0.00 C ATOM 909 O SER A 55 -45.753 5.291 4.159 1.00 0.00 O ATOM 910 CB SER A 55 -43.522 3.570 4.070 1.00 0.00 C ATOM 911 OG SER A 55 -43.177 4.644 4.932 1.00 0.00 O ATOM 0 H SER A 55 -45.816 1.696 3.270 1.00 0.00 H new ATOM 0 HA SER A 55 -44.916 3.065 5.670 1.00 0.00 H new ATOM 0 HB2 SER A 55 -42.785 2.768 4.118 1.00 0.00 H new ATOM 0 HB3 SER A 55 -43.573 3.894 3.031 1.00 0.00 H new ATOM 0 HG SER A 55 -43.903 5.302 4.941 1.00 0.00 H new ATOM 917 N LYS A 56 -47.069 3.576 3.660 1.00 0.00 N ATOM 918 CA LYS A 56 -48.155 4.471 3.181 1.00 0.00 C ATOM 919 C LYS A 56 -49.204 4.676 4.267 1.00 0.00 C ATOM 920 O LYS A 56 -50.283 5.170 4.006 1.00 0.00 O ATOM 921 CB LYS A 56 -48.822 3.815 1.964 1.00 0.00 C ATOM 922 CG LYS A 56 -47.741 3.195 1.073 1.00 0.00 C ATOM 923 CD LYS A 56 -48.369 2.732 -0.251 1.00 0.00 C ATOM 924 CE LYS A 56 -48.849 3.949 -1.060 1.00 0.00 C ATOM 925 NZ LYS A 56 -48.513 3.780 -2.500 1.00 0.00 N ATOM 0 H LYS A 56 -47.270 2.577 3.607 1.00 0.00 H new ATOM 0 HA LYS A 56 -47.730 5.440 2.919 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -49.526 3.049 2.289 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -49.392 4.556 1.403 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -46.953 3.923 0.879 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -47.276 2.351 1.582 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -47.640 2.165 -0.830 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -49.207 2.064 -0.052 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -49.926 4.070 -0.943 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -48.383 4.856 -0.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -48.843 4.610 -3.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -47.483 3.687 -2.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -48.978 2.925 -2.867 1.00 0.00 H new ATOM 939 N LYS A 57 -48.868 4.290 5.468 1.00 0.00 N ATOM 940 CA LYS A 57 -49.829 4.452 6.580 1.00 0.00 C ATOM 941 C LYS A 57 -50.294 5.900 6.690 1.00 0.00 C ATOM 942 O LYS A 57 -51.475 6.071 6.944 1.00 0.00 O ATOM 943 CB LYS A 57 -49.123 4.062 7.887 1.00 0.00 C ATOM 944 CG LYS A 57 -50.170 3.868 8.985 1.00 0.00 C ATOM 945 CD LYS A 57 -49.499 4.021 10.351 1.00 0.00 C ATOM 946 CE LYS A 57 -49.518 5.495 10.757 1.00 0.00 C ATOM 947 NZ LYS A 57 -50.788 5.825 11.463 1.00 0.00 N ATOM 948 OXT LYS A 57 -49.445 6.757 6.513 1.00 0.00 O ATOM 0 H LYS A 57 -47.972 3.872 5.720 1.00 0.00 H new ATOM 0 HA LYS A 57 -50.697 3.820 6.395 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -48.552 3.144 7.746 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -48.414 4.837 8.177 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -50.970 4.600 8.875 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -50.627 2.882 8.899 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -50.021 3.419 11.095 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -48.473 3.656 10.309 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -48.668 5.711 11.405 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -49.413 6.123 9.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -50.785 6.830 11.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -51.594 5.638 10.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -50.873 5.238 12.317 1.00 0.00 H new TER 962 LYS A 57 HETATM 963 ZN ZN A 60 -20.548 -4.252 -3.178 1.00 0.00 ZN HETATM 964 ZN ZN A 61 -38.949 -2.021 4.854 1.00 0.00 ZN